From 6906718e917d8c391f1314c9f5b410b7253bbba6 Mon Sep 17 00:00:00 2001 From: Guilian Luchini Date: Mon, 22 Jul 2019 22:29:42 -0600 Subject: [PATCH] GoodVibes v3.0.0 (#22) * Save output as CSV * Head-Gordon Enthalpy Correction Implementation * Separated cutoffs for enthalpy and entropy corrections, updated README * Small README updates, resurrected -f option, updated HG reference * Implemented conformer correction to free energy and enantioselectivity * Conformer correction to free energies and enantioselectivity option * trigger travis * Updated vibrational scale factors to v4 * testing tests.. * testing tests pt 2 * rounding vib scale factors, comments * Merged Juanvi's checks manually * updated tests and check fixes * >:( forgot a comma * plz no more commas * qhH tests * separated methods for testing * Found omega and tau in vib_scale_factors * --media option * media thing * media with interval * corrected _SPC instead of _options.spc * dd * Improved Readability * More specific spc options added for printing * Sylistic changes: indented blocks for readability, atmos->ATMOS in tests * Stylistic changes: indent levels are now 4 spaces, consistent throughout file * Adjusted for speed: "line.find(x) > -1" -> "x in line" * Optimizations: add_option (depricated) -> add_argument, some style text wrapping * Tests: Use default version of Xcode for macOS (depricated), added py3.7 * edit travis yaml * one more time * trying some tricky test stuff * travis * travis config * travis config more * executable permission on .travis-install.sh * support for python 3.7 * py3.7 try 2 * opt, scaling factors -> dict, added checks for dispersion, false TSs * bug fix for Link1 in check version * bug fix for Link1 in level of theory * same file but without the print statement at the end * fix bug of ) in check solvent * now GV recognizes HCN and N3 as linear molecules * bug fixed with indentation in checks * duplicate check changed * update dispersion check * fix check messages * fix bug with dispersion check * fix bug in dispersion bug * fix bug empirical disp check * DFT methods and basis sets default to Gaussian values * invert imaginary frequencies * merge conflicts * fixed invert in check * fixed invert stuff and made ee printing more robust * FORCE PUSH * --pes fix when wrong file given * fixed XYZ * merge conflicts * fixed requested args printing * put new arg for check * spc causing headaches * invert * COSMOOOOOOOo * pes fixed * x when spc is not located * add o in scaling factor * beginnings of graphs * fixed bug duplic * fix bug no SPC * ddd * Progress on graph * cool graph changes * Graph and README updates * x when spc is not located 2.0 * fix check duplic SPC * fix duplic SPC - more robust for G16 random input transformations * gconf shenanigans and readme edits * graphing * decimal places * gconf troubles * smol changes * added check for standard concentration * intro test pes * mor tests and csv catch * take out print() * Added testing for PES and media options * logger formatting * tabs? testing for python2.6 / 2.7 * testing some more * quick lil test * last test i swear * Examples, test and graph updates * Options to add grid lines and to remove title * changed how zero structures are parsed in PES * Reformatting PES, graphing conformers * Graphing conformers with Gconf working * tests * graph options * title * indent+comma * updates here n there. T interval for PES, codecov badge :/ * symmetry correction * add some examples (.log files), delete later * Symmetry corrections, add some .log testing file, delete later * relocate symmetry C files, relocate symmetric molecules to the example folder * COSMO in PES T interval, test for interval * Added symmetry libraries for Linux and macOS * Ssymm no longer default - use --ssymm to turn symmetry correction on * --ssymm now cites Patchkovskii, prints point group to user * Added sections to README * '--dup' option added for duplicate checking. Code optimization/formatting * Radii reference, fix for standard conc= error, calc_bbe optimization * bug fixes, diasteromer ratio option added (--dr), * Now grabs ONIOM scaling factors (%ModelSys) when provided option (--vmm) * Readme updates, comment updates * Calculate D3 corrections Co-Authored-By: Paton Lab * update tests Co-Authored-By: Paton Lab * ReadMe changes, speed edits, formatting * Check for normal/error termination/currently running jobs and pull them * Better solvation model parsing * solvation parsing II * Better empricial dispersion parsing, small bug fixes * emp dispersion parsing II * Ssymm not compatible (yet) with Windows OS. Prints message to user * Windows support for --ssymm! * commenting * Maintainence for merge --- .gitignore | 5 + .travis-install.sh | 32 + .travis.yml | 55 +- README.md | 388 +- changelog.txt | 38 + goodvibes/GoodVibes.py | 3837 +- goodvibes/examples/benzene.out | 2381 + .../gconf_ee_boltz/Aminoxylation_TS1_R.log | 49521 +++++++++ .../gconf_ee_boltz/Aminoxylation_TS2_S.log | 48170 +++++++++ .../gconf_ee_boltz/aminox_cat_conf212_S.log | 7519 ++ .../gconf_ee_boltz/aminox_cat_conf280_R.log | 10079 ++ .../gconf_ee_boltz/aminox_cat_conf65_S.log | 9199 ++ .../gconf_ee_boltz/aminox_subs_conf713.log | 3929 + .../examples/gconf_ee_boltz/gconf_TS.yaml | 14 + .../gconf_ee_boltz/gconf_aminox_cat.yaml | 14 + goodvibes/examples/isobutane.out | 2752 + goodvibes/examples/media_conc/Benzene.log | 2381 + goodvibes/examples/media_conc/H2O.log | 1088 + goodvibes/examples/media_conc/MeOH.log | 958 + goodvibes/examples/methane.log | 1182 + goodvibes/examples/neopentane.out | 3304 + .../examples/pes/Cis_complete_pathway.yaml | 15 + goodvibes/examples/pes/Int-III_Oax_cis_a.log | 70951 +++++++++++++ goodvibes/examples/pes/Int-II_Oax_cis_a.log | 83243 ++++++++++++++++ goodvibes/examples/pes/Int-I_Oax.log | 10734 ++ goodvibes/examples/pes/TolS.log | 3314 + goodvibes/examples/pes/TolSH.log | 4765 + goodvibes/media.py | 74 + goodvibes/share/symmetry.c | 1710 + goodvibes/share/symmetry_linux.so | Bin 0 -> 63600 bytes goodvibes/share/symmetry_mac.dylib | Bin 0 -> 46976 bytes goodvibes/share/symmetry_windows.dll | Bin 0 -> 188928 bytes goodvibes/test.py | 4 + goodvibes/vib_scale_factors.py | 20 +- meta.yaml | 2 +- setup.py | 12 +- tests/test_goodvibes.py | 311 +- 37 files changed, 321062 insertions(+), 939 deletions(-) create mode 100755 .travis-install.sh mode change 100755 => 100644 goodvibes/GoodVibes.py create mode 100644 goodvibes/examples/benzene.out create mode 100755 goodvibes/examples/gconf_ee_boltz/Aminoxylation_TS1_R.log create mode 100755 goodvibes/examples/gconf_ee_boltz/Aminoxylation_TS2_S.log create mode 100755 goodvibes/examples/gconf_ee_boltz/aminox_cat_conf212_S.log create mode 100755 goodvibes/examples/gconf_ee_boltz/aminox_cat_conf280_R.log create mode 100755 goodvibes/examples/gconf_ee_boltz/aminox_cat_conf65_S.log create mode 100755 goodvibes/examples/gconf_ee_boltz/aminox_subs_conf713.log create mode 100755 goodvibes/examples/gconf_ee_boltz/gconf_TS.yaml create mode 100755 goodvibes/examples/gconf_ee_boltz/gconf_aminox_cat.yaml create mode 100644 goodvibes/examples/isobutane.out create mode 100755 goodvibes/examples/media_conc/Benzene.log create mode 100755 goodvibes/examples/media_conc/H2O.log create mode 100755 goodvibes/examples/media_conc/MeOH.log create mode 100644 goodvibes/examples/methane.log create mode 100644 goodvibes/examples/neopentane.out create mode 100755 goodvibes/examples/pes/Cis_complete_pathway.yaml create mode 100755 goodvibes/examples/pes/Int-III_Oax_cis_a.log create mode 100755 goodvibes/examples/pes/Int-II_Oax_cis_a.log create mode 100755 goodvibes/examples/pes/Int-I_Oax.log create mode 100755 goodvibes/examples/pes/TolS.log create mode 100755 goodvibes/examples/pes/TolSH.log create mode 100644 goodvibes/media.py create mode 100644 goodvibes/share/symmetry.c create mode 100755 goodvibes/share/symmetry_linux.so create mode 100644 goodvibes/share/symmetry_mac.dylib create mode 100644 goodvibes/share/symmetry_windows.dll create mode 100644 goodvibes/test.py diff --git a/.gitignore b/.gitignore index 7c6f020..5cdc9fe 100644 --- a/.gitignore +++ b/.gitignore @@ -7,3 +7,8 @@ build/ .cache/ build.sh bld.bat +.coverage +.DS_Store +*.csv +*.xyz +GoodVibes_test.dat \ No newline at end of file diff --git a/.travis-install.sh b/.travis-install.sh new file mode 100755 index 0000000..799eca6 --- /dev/null +++ b/.travis-install.sh @@ -0,0 +1,32 @@ +#!/usr/bin/env bash + +if [[$TRAVIS_OS_NAME == 'osx']]; then + brew update + brew install pyenv-virtualenv + case "${TOXENV}" in + py26) + pyenv install 2.6.9 + export PYENV_VERSION=2.6.9 + ;; + py27) + pyenv install 2.7.12 + export PYENV_VERSION=2.7.12 + ;; + py35) + pyenv install 3.5.2 + export PYENV_VERSION=3.5.2 + ;; + py36) + pyenv install 3.6.7 + export PYENV_VERSION=3.6.7 + ;; + py37) + pyenv install 3.7.2 + export PYENV_VERSION=3.7.2 + ;; + esac + export PATH="/Users/travis/.pyenv/shims:${PATH}" + pyenv-virtualenv venv + source venv/bin/activate + python --version +fi \ No newline at end of file diff --git a/.travis.yml b/.travis.yml index e0b2f55..6d8e7fb 100644 --- a/.travis.yml +++ b/.travis.yml @@ -1,24 +1,49 @@ language: python -python: - - "2.6" - - "2.7" - - "3.5" - - "3.6" -os: -- linux -- osx -osx_image: xcode6.4 +osx_image: xcode9.4 dist: trusty sudo: false matrix: - fast_finish: true - allow_failures: - - os: osx + include: + - os: linux + python: 2.6 + env: TOXENV=py26 + - os: linux + python: 2.7 + env: TOXENV=py27 + - os: linux + python: 3.5 + env: TOXENV=py35 + - os: linux + python: 3.6 + env: TOXENV=py36 + - os: linux + python: 3.7 + env: TOXENV=py37 + dist: xenial + sudo: true + - os: osx + language: generic + env: TOXENV=py26 + - os: osx + language: generic + env: TOXENV=py27 + - os: osx + language: generic + env: TOXENV=py35 + - os: osx + language: generic + env: TOXENV=py36 + - os: osx + language: generic + env: TOXENV=py37 + dist: xenial + sudo: true install: -- pip install pytest -- python setup.py install + - pip install pytest + - python setup.py install + - ./.travis-install.sh script: -- pytest -v + - pytest -v diff --git a/README.md b/README.md index 8112f6c..7489a34 100644 --- a/README.md +++ b/README.md @@ -1,80 +1,135 @@ -Goodvibes -========= +GoodVibes +=== -[![Build Status](https://travis-ci.org/bobbypaton/GoodVibes.svg?branch=master)](https://travis-ci.org/bobbypaton/GoodVibes) +[![Build Status](https://travis-ci.com/luchini18/GoodVibes.svg?branch=master)](https://travis-ci.org/luchini18/GoodVibes) [![PyPI version](https://badge.fury.io/py/goodvibes.svg)](https://badge.fury.io/py/goodvibes) [![Anaconda-Server Badge](https://anaconda.org/patonlab/goodvibes/badges/installer/conda.svg)](https://conda.anaconda.org/patonlab) [![Anaconda-Server Badge](https://anaconda.org/patonlab/goodvibes/badges/downloads.svg)](https://anaconda.org/patonlab/goodvibes) [![DOI](https://zenodo.org/badge/54848929.svg)](https://zenodo.org/badge/latestdoi/54848929) -A Python program to compute quasi-harmonic thermochemical data from Gaussian frequency calculations at a given temperature/concentration, corrected for the effects of vibrational scaling-factors and available free space in solvent. Developed by [Robert Paton](https://www.chem.colostate.edu/person/?id=234D5F1C7E4CBA9E192AB2B2837D6360) (Colorado State & Oxford) and [Ignacio Funes-Ardoiz](http://www.iciq.org/staff/funes-ignacio/) (ICIQ). Integration with Travis CI testing by [Jaime Rodríguez-Guerra](https://github.com/jaimergp). +A Python program to compute corrections to thermochemical data from frequency calculations at a given temperature/concentration, corrected for the effects of vibrational scaling-factors and available free space in solvent. Developed by [Robert Paton](https://orcid.org/0000-0002-0104-4166), [Ignacio Funes-Ardoiz](https://orcid.org/0000-0002-5843-9660), and members of the [Paton Research Group, Colorado State](http://patonlab.com/): [Guilian Luchini](https://orcid.org/0000-0003-0135-9624), [Juan V. Alegre-Requena](https://orcid.org/0000-0002-0769-7168), and [Yanfei Guan](https://orcid.org/0000-0003-1817-0190) . Integration with Travis CI testing by [Jaime Rodríguez-Guerra](https://orcid.org/0000-0001-8974-1566) with additions from Guilian Luchini. -All (electronic, translational, rotational and vibrational) partition functions are recomputed and will be adjusted to any temperature or concentration. These default to 298.15 K and 1 atmosphere. - -The quasi-harmonic approximation is applied to the vibrational entropy: below a given cut-off value vibrational normal modes are not well described by the rigid-rotor-harmonic-oscillator (RRHO) approximation and an alternative expression is instead used to compute the associated entropy. The quasi-harmonic vibrational entropy is always less than or equal to the standard (RRHO) value obtained using Gaussian. Two literature approaches have been implemented. In the simplest approach, from [Cramer and Truhlar](http://pubs.acs.org/doi/abs/10.1021/jp205508z),1 all frequencies below the cut-off are uniformly shifted up to the cut-off value before entropy calculation in the RRHO approximation. Alternatively, as proposed by [Grimme](http://onlinelibrary.wiley.com/doi/10.1002/chem.201200497/full),2 entropic terms for frequencies below the cut-off are obtained from the free-rotor approximation; for those above the RRHO expression is retained. A damping function is used to interpolate between these two expressions close to the cut-off frequency. +All (electronic, translational, rotational and vibrational) partition functions are recomputed and will be adjusted to any temperature or concentration. These default to 298.15 Kelvin and 1 atmosphere. The program will attempt to parse the level of theory and basis set used in the calculations and then try to apply the appropriate vibrational (zpe) scaling factor. Scaling factors are taken from the [Truhlar group database](https://t1.chem.umn.edu/freqscale/index.html). +#### Quasi-Harmonic Approximation +Two types of quasi-harmonic approximation are readily applied. The first is vibrational entropy: below a given cut-off value vibrational normal modes are not well described by the rigid-rotor-harmonic-oscillator (RRHO) approximation and an alternative expression is instead used to compute the associated entropy. The quasi-harmonic vibrational entropy is always less than or equal to the standard (RRHO) value obtained using Gaussian. Two literature approaches have been implemented. In the simplest approach, from [Cramer and Truhlar](http://pubs.acs.org/doi/abs/10.1021/jp205508z),1 all frequencies below the cut-off are uniformly shifted up to the cut-off value before entropy calculation in the RRHO approximation. Alternatively, as proposed by [Grimme](http://onlinelibrary.wiley.com/doi/10.1002/chem.201200497/full),2 entropic terms for frequencies below the cut-off are obtained from the free-rotor approximation; for those above the RRHO expression is retained. A damping function is used to interpolate between these two expressions close to the cut-off frequency. + +The second type of quasi-harmonic approximation available is applied to the vibrational energy used in enthalpy calculations. Similar to the entropy corrections, the enthalpy correction implements a quasi-harmonic correction to the RRHO vibrational energy computed in DFT methods. The quasi-harmonic enthalpy value as specified by [Head-Gordon](https://pubs.acs.org/doi/10.1021/jp509921r)3 will be less than or equal to the uncorrected value using the RRHO approach, as the quasi-RRHO value of the vibrational energy used to compute the enthalpy is damped to approach a value of 0.5RT, opposed to the RRHO value of RT. Because of this, the quasi-harmonic enthalpy correction is appropriate for use in systems and reactions resulting in a loss of a rotational or translational degree of freedom. + +#### Symmetry +GoodVibes is able to detect a probable symmetry point group for each species and apply a symmetry correction to the entropy (Ssym) by finding a molecule's internal symmetry number using atom connectivity, and external symmetry with the help of the external open source C program, "Brute Force Symmetry Analyzer" developed by S. Patchkovskii. These numbers are combined to give a symmetry number, n, and Ssym is then defined as -Rln(n), which is applied to the GoodVibes calculated entropy. +*Note: this option may not function properly on some versions of Windows.* + +#### Checks +A computational workflow can become less effective without consistency throughout the process. By using the `--check` option, GoodVibes will enforce a number of pass/fail checks on the input files given to make sure uniform options were used. Checks employed are: + +###### Gaussian Output Checks +* Same version of Gaussian used across all output files +* Same solvation state/gas phase used across all output files +* Same level of theory and basis set used +* Same charge and multiplicity used +* Check if standard concenctration of 1 atm was used in calculation +* Check for duplicate structures or enantiomeric conformers based on E, H, qh_T.S and qh_G with a cutoff of 0.1 kcal/mol +* Check for potential calculation error in linear molecules by Gaussian +* Check for transition states (one imaginary frequency in output file) +* Check if empirical dispersion is used and consistent across all output files + +###### Single Point Calculation Checks +* Same version and program used for all single point calculations +* Same solvation model used across output files +* Same level of theory used across all output files +* Same charge and multiplicity used +* Same geometry coordinates for SPC and associated geometry optimized and frequency calculation output file +* Check if empirical dispersion is used and consistent across all output files + + #### Installation -* With pypi: `pip install goodvibes` +* With pypi: `pip install goodvibes` * With conda: `conda install -c patonlab goodvibes` * Manually Cloning the repository https://github.com/bobbypaton/GoodVibes.git and then adding the location of the GoodVibes directory to the PYTHONPATH environment variable. -3. Run the script with your Gaussian output files (the program expects log or out extensions). It has been tested with Python 2 and 3 on Linux, OSX and Windows +* Run the script with your Gaussian output files (the program expects .log or .out extensions). It has been tested with Python 2 and 3 on Linux, macOS and Windows **Correct Usage** ```python -python -m goodvibes [-q grimme/truhlar] [-f cutoff_freq] [-t temperature] [-c concentration] [-v scalefactor] [-s solvent name] [--spc link/filename] [--xyz] [--imag] [--cpu] [--ti 't_initial, t_final, step'] [--ci 'c_initial, c_final, step'] +python -m goodvibes [-q] [--qs grimme/truhlar] [--qh] [-f cutoff_freq] [--fs S_cutoff_freq] [--fh H_cutoff_freq] + [--check] [-t temperature] [-c concentration] [--ti 't_initial, t_final, step'] [--ee] + [--cosmo cosmo_filename] [--cosmoint cosmo_filename,initial_temp,final_temp] [-v frequency_scale_factor] + [--vmm mm_freq_scale_factor][--ssymm] [--spc link/filename] [--boltz] [--dup][--pes pes_yaml] [--nogconf] + [--graph graph_yaml] [--cpu] [--imag] [--invertifreq] [--freespace solvent_name] [--output output_name] + [--media solvent_name] [--xyz] [--csv] [--custom_ext file_extension] ``` * The `-h` option gives help by listing all available options, default values and units, and proper usage. -* The `-q` option selects the approximation for the quasiharmonic entropic correction: `-q truhlar` or `-q grimme` request the options explained above. Both avoid the tendency of RRHO vibrational entropies towards infinite values for low frequecies. If not specified this defaults to Grimme's expression. -* The `-f` option specifies the frequency cut-off (in wavenumbers) i.e. `-f 50` would use 50 cm-1. The default value is 100 cm-1. N.B. when set to zero all thermochemical values match standard (i.e. harmonic) Gaussian quantities. +* The `-q` option turns on quasi-harmonic corrections to both entropy and enthalpy, defaulting to the Grimme method for entropy and the Head-Gordon enthalpy correction. +* The `--qs` option selects the approximation for the quasi-harmonic entropic correction: `--qs truhlar` or `--qs grimme` request the options explained above. Both avoid the tendency of RRHO vibrational entropies towards infinite values for low frequencies. If not specified this defaults to Grimme's expression. +* The `--qh` option selects the approximation for the quasi-harmonic enthalpy correction. Calling this argument requests the enthalpy correction option explained above. This replaces harmonic energy contributions with a quasi-RRHO vibrational energy term. If not specified the Head-Gordon expression is defaulted. +* The `-f` option specifies the frequency cut-off for both entropy and enthalpy calculations (in wavenumbers) i.e. `-f 10` would use 10 cm-1 when calculating thermochemical values. The default value is 100 cm-1. N.B. when set to zero all thermochemical values match standard (i.e. harmonic) Gaussian quantities. +* The `--fs` option specifies the frequency cut-off for only entropy calculations(in wavenumbers). `--fs 40` would use 40 cm-1 when calculating entropies. The default value is 100 cm-1. +* The `--fh` option specifies the frequency cut-off for only enthalpy calculations (in wavenumbers).`--fh 200` would use 200 cm-1 when calculating enthalpies. The default value is 100 cm-1. +* The `--check` option applies the checks specified above to the calculation output files and displays a pass or fail message to the user. * The `-t` option specifies temperature (in Kelvin). N.B. This does not have to correspond to the temperature used in the Gaussian calculation since all thermal quantities are reevalulated by GoodVibes at the requested temperature. The default value is 298.15 K. * The `-c` option specifies concentration (in mol/l). It is important to notice that the ideal gas approximation is used to relate the concentration with the pressure, so this option is the same as the Gaussian Pressure route line specification. The correction is applied to the Sackur-Tetrode equation of the translational entropy e.g. `-c 1` corrects to a solution-phase standard state of 1 mol/l. The default is 1 atmosphere. -* The `-v` option is a scaling factor for vibrational frequencies. DFT-computed harmonic frequencies tend to overestimate experimentally measured IR and Raman absorptions. Empirical scaling factors have been determined for several functional/basis set combinations, and these are applied automatically using values from the Truhlar group3 based on detection of the level of theory and basis set in the output files. This correction scales the ZPE by the same factor, and also affects vibrational entropies. The default value when no scaling factor is available is 1 (no scale factor). The automated scaling can also be surpressed by `-v 1.0` -* The `--ti` option specifies a temperature interval (for example to see how a free energy barrier changes with the temperature). Usage is `--ti 'initial_temperature, final_temperature, step_size'`. The step_size is optional, the default is set by the relationship (final_temp-initial_temp) /10 -* The `-s` option specifies the solvent. The amount of free space accessible to the solute is computed based on the solvent's molecular and bulk densities. This is then used to correct the volume available to each molecule from the ideal gas approximation used in the Sackur-Tetrode calculation of translational entropy, as proposed by [Shakhnovich and Whitesides](http://pubs.acs.org/doi/abs/10.1021/jo970944f).4 The keywords H2O, toluene, DMF (N,N-dimethylformamide), AcOH (acetic acid) and chloroform are recognized. -* the `--spc` option can be used to obtain single point energy corrected values. For multi-step jobs in which a frequency calculation is followed by an additional (e.g. single point energy) calculation, the energy is taken from the final job and all thermal corrections are taken from the frequency calculation. Alternatively, the energy can be taken from an additional file. -* The `--xyz` option will write all Cartesian coordinates to an xyz file. -* the `--imag` option will print any imaginary frequencies (in wavenumbers) for each structure. Presently, all are reported. The hard-coded variable im_freq_cutoff can be edited to change this. To generate new input files (i.e. if this is an undesirable imaginary frequency) see [pyQRC](https://github.com/bobbypaton/pyQRC) -* the `--cpu` option will add up all of the CPU time across all files (including single point calculations if requested). - -#### Example 1: a Grimme-type quasi-harmonic correction with a (Grimme type) cut-off of 100 cm-1 +* The `--ti` option specifies a temperature interval (for example to see how a free energy barrier changes with the temperature). Usage is `--ti 'initial_temperature, final_temperature, step_size'`. The step_size is optional, the default is set by the relationship (final_temp-initial_temp) / 10 +* The `--ee` option takes a file naming pattern (such as `*_R*`,`*_S*`) with files named as structure_R.log, structure_S.log, and will calculate and display values for stereoisomer excess (in %), ratio, major isomer present, and ddG. +* The `--cosmo` option can be used to read Gibbs Free Energy of Solvation data from a COSMO-RS .out formatted file. +* The `--cosmo_int` option allows for Gibbs Free Energy of Solvation calculated using COSMO-RS with a temperature interval to be applied at a range of temperatures. Since temperature gaps may not be consistent, the interval is automatically detected. Usage is `--cosmo_int cosmo_gsolv.out,initial_temp,final_temp`. GoodVibes will detect temperatures within the range provided. +* The `-v` option is a scaling factor for vibrational frequencies. DFT-computed harmonic frequencies tend to overestimate experimentally measured IR and Raman absorptions. Empirical scaling factors have been determined for several functional/basis set combinations, and these are applied automatically using values from the Truhlar group4 based on detection of the level of theory and basis set in the output files. This correction scales the ZPE by the same factor, and also affects vibrational entropies. The default value when no scaling factor is available is 1 (no scale factor). The automated scaling can also be suppressed by `-v 1.0` +* The `--vmm` option is a second scaling factor for vibrational frequencies when performing QM/MM calculations with ONIOM. The correction is applied using the additional information in the output file, %ModelSys and %RealSys. This correction is only applied when requested with ONIOM calculation files. The option is activated with the command `-vmm scale_factor` +* The `--ssymm` option will apply a symmetry correction to the entropy by detecting a molecule's internal and external symmetry. +* The `--spc` option can be used to obtain single point energy corrected values. For multi-step jobs in which a frequency calculation is followed by an additional (e.g. single point energy) calculation, the energy is taken from the final job and all thermal corrections are taken from the frequency calculation. Alternatively, the energy can be taken from an additional file. +* The `--boltz` option will display the Boltzmann weighted factors based on free energy of each specified output file. +* The `--dup` option will check multiple output files for duplicate structures based on energy, rotational constants and calculated frequencies. Cutoffs are currently specified as: energy cutoff = 1 microHartree; RMS Rotational Constant cutoff = 100kHz; RMS Freq cutoff = 1 wavenumber. +* The `--pes` option takes a .yaml file input (see template below) along with calculation output files to allow for the construction of a potential energy surface from relative computed Gibbs free-energy values. +* The `--nogconf` option will turn off a correction to the Gibbs free-energy due to multiple conformations when constructing a potential energy surface (use only with --pes option). Default is to calculate Gconf correction. +* The `--graph` option takes a .yaml file input (see template below) along with calculation output files and will compute and graph relative Gibbs free-energy values along a reaction path (requires matplotlib library to be installed) +* The `--cpu` option will add up all of the CPU time across all files (including single point calculations if requested). +* The `--imag` option will print any imaginary frequencies (in wavenumbers) for each structure. Presently, all are reported. The hard-coded variable im_freq_cutoff can be edited to change this. To generate new input files (i.e. if this is an undesirable imaginary frequency) see [pyQRC](https://github.com/bobbypaton/pyQRC) +* The `--invertifreq` option will convert any low lying imaginary frequencies lying in a certain range to positive values (in wavenumbers). The default cutoff is to make imaginary frequencies above -50 cm-1 positive. +* The `--freespace` option specifies the solvent. The amount of free space accessible to the solute is computed based on the solvent's molecular and bulk densities. This is then used to correct the volume available to each molecule from the ideal gas approximation used in the Sackur-Tetrode calculation of translational entropy, as proposed by [Shakhnovich and Whitesides](http://pubs.acs.org/doi/abs/10.1021/jo970944f).5 The keywords H2O, toluene, DMF (N,N-dimethylformamide), AcOH (acetic acid) and chloroform are recognized. +* The `--output` option is used to change the default output file name to a specified name instead. Use as `--output NAME` to change the name of the output file of thermochemical data from "GoodVibes.dat" to "GoodVibes_NAME.dat" +* The `--media` option applies an entropy correction to calculations done on solvent molecules calculated from their standard concentration. +* The `--xyz` option will write all molecular Cartesian coordinates to a .xyz output file. +* The `--csv` option will write GoodVibes calculated thermochemical data to a .csv output file. +* The `--custom_ext` option allows for custom file extensions to be used. Current default calculation output files accepted are `.log` or `.out` file extensions. New extensions can be detected by using GoodVibes with the option `--custom_ext file_extension`. + + +#### Example 1: Grimme-type quasi-harmonic correction with a (Grimme type) cut-off of 150 cm-1 ```python -python -m goodvibes examples/methylaniline.out -f 100 +python -m goodvibes examples/methylaniline.out -f 150 - E/au ZPE/au H/au T.S/au T.qh-S/au G(T)/au qh-G(T)/au - *************************************************************************************************************************** -o examples/methylaniline -326.664901 0.142118 -326.514489 0.039668 0.039535 -326.554157 -326.554024 + Structure E ZPE H T.S T.qh-S G(T) qh-G(T) + ********************************************************************************************************* +o methylaniline -326.664901 0.142118 -326.514489 0.039668 0.039465 -326.554157 -326.553955 + ********************************************************************************************************* ``` -The output shows both standard harmonic and quasi-harmonic corrected thermochemical data (in Hartree). The corrected entropy is always less than or equal to the harmonic value, and the corrected Gibbs energy is greater than or equal to the uncorrected value. +The output shows both standard harmonic and quasi-harmonic corrected thermochemical data (in Hartree). The corrected enthalpy and entropy values are always less than or equal to the harmonic value. -#### Example 2: Quasi-harmonic thermochemistry with a larger basis set single point energy correction +#### Example 2: Quasi-harmonic thermochemistry with a larger basis set single point energy correction link job ```python python -m goodvibes examples/ethane_spc.out --spc link - Structure E_link E ZPE H_link T.S T.qh-S G(T)_link qh-G(T)_link - ***************************************************************************************************************************** -o examples/ethane_spc -79.858399 -79.830421 0.073508 -79.780448 0.027569 0.027570 -79.808017 -79.808019 - ***************************************************************************************************************************** - + Structure E_SPC E ZPE H_SPC T.S T.qh-S G(T)_SPC qh-G(T)_SPC + *********************************************************************************************************************** +o ethane_spc -79.858399 -79.830421 0.075238 -79.778748 0.027523 0.027525 -79.806271 -79.806273 + *********************************************************************************************************************** ``` -This calculation contains a multi-step job: an optimization and frequency calculation with a small basis set followed by (--Link1--) a larger basis set single point energy. Note the use of the `--spc link` option. The standard harmonic and quasi-harmonic corrected thermochemical data are obtained from the small basis set partition function combined with the larger basis set single point electronic energy. In this example, GoodVibes automatically recognizes the level of theory used in the frequency calculation, B3LYP/6-31G(d), and applies the appropriate scaling factor of 0.977 (this can be surpressed to apply no scaling with -v 1.0) +This calculation contains a multi-step job: an optimization and frequency calculation with a small basis set followed by (--Link1--) a larger basis set single point energy. Note the use of the `--spc link` option. The standard harmonic and quasi-harmonic corrected thermochemical data are obtained from the small basis set partition function combined with the larger basis set single point electronic energy. In this example, GoodVibes automatically recognizes the level of theory used in the frequency calculation, B3LYP/6-31G(d), and applies the appropriate scaling factor of 0.977 (this can be suppressed to apply no scaling with -v 1.0) Alternatively, if a single point energy calculation has been performed separately, provided both file names share a common root e.g. `ethane.out` and `ethane_TZ.out` then use of the `--spc TZ` option is appropriate. This will give identical results as above. ```python python -m goodvibes examples/ethane.out --spc TZ - Structure E_TZ E ZPE H_TZ T.S T.qh-S G(T)_TZ qh-G(T)_TZ - ***************************************************************************************************************************** -o examples/ethane -79.858399 -79.830421 0.073508 -79.780448 0.027569 0.027570 -79.808017 -79.808019 - ***************************************************************************************************************************** - + Structure E_SPC E ZPE H_SPC T.S T.qh-S G(T)_SPC qh-G(T)_SPC + *********************************************************************************************************************** +o ethane -79.858399 -79.830421 0.075238 -79.778748 0.027523 0.027525 -79.806271 -79.806273 + *********************************************************************************************************************** ``` @@ -82,41 +137,41 @@ o examples/ethane -79.858399 -79.830421 0.073508 -79.780448 ```python python -m goodvibes examples/methylaniline.out –t 1000 –c 1.0 - E/au ZPE/au H/au T.S/au T.qh-S/au G(T)/au qh-G(T)/au - *************************************************************************************************************************** -o examples/methylaniline -326.664901 0.142118 -326.452307 0.218212 0.216560 -326.670519 -326.668866 - + Structure E ZPE H T.S T.qh-S G(T) qh-G(T) + ********************************************************************************************************* +o methylaniline -326.664901 0.142118 -326.514489 0.039668 0.039535 -326.554157 -326.554024 + ********************************************************************************************************* ``` -This correction from 1 atm to 1 mol/l is responsible for the addition 1.89 kcal/mol to the Gibbs energy of each species (at 298K). It affects the translational entropy, which is the only component of the molecular partition function to show concentration depdendence. In the example above the correction is larger due to the increase in temperature. +This correction from 1 atm to 1 mol/l is responsible for the addition 1.89 kcal/mol to the Gibbs energy of each species (at 298K). It affects the translational entropy, which is the only component of the molecular partition function to show concentration dependence. In the example above the correction is larger due to the increase in temperature. #### Example 4: Analyzing the Gibbs energy across an interval of temperatures 300-1000 K with a stepsize of 100 K, applying a (Truhlar type) cut-off of 100 cm-1 ```python -python -m goodvibes examples/methylaniline.out –-ti '300,1000,100' –q truhlar –f 100 - - H/au T.S/au T.qh-S/au G(T)/au qh-G(T)/au - ********************************************************************************************************** -o examples/methylaniline.out @ 300.0 -326.514399 0.040005 0.040005 -326.554404 -326.554404 -o examples/methylaniline.out @ 400.0 -326.508735 0.059816 0.059816 -326.568551 -326.568551 -o examples/methylaniline.out @ 500.0 -326.501670 0.082625 0.082625 -326.584296 -326.584296 -o examples/methylaniline.out @ 600.0 -326.493429 0.108148 0.108148 -326.601577 -326.601577 -o examples/methylaniline.out @ 700.0 -326.484222 0.136095 0.136095 -326.620317 -326.620317 -o examples/methylaniline.out @ 800.0 -326.474218 0.166216 0.166216 -326.640434 -326.640434 -o examples/methylaniline.out @ 900.0 -326.463545 0.198300 0.198300 -326.661845 -326.661845 -o examples/methylaniline.out @ 1000.0 -326.452307 0.232169 0.232169 -326.684476 -326.684476 - +python -m goodvibes examples/methylaniline.out --ti '300,1000,100' --qs truhlar -f 120 + + Structure Temp/K H T.S T.qh-S G(T) qh-G(T) + ****************************************************************************************************** +o methylaniline 300.0 -326.514399 0.040005 0.039842 -326.554404 -326.554241 +o methylaniline 400.0 -326.508735 0.059816 0.059596 -326.568551 -326.568331 +o methylaniline 500.0 -326.501670 0.082625 0.082349 -326.584296 -326.584020 +o methylaniline 600.0 -326.493429 0.108148 0.107816 -326.601577 -326.601245 +o methylaniline 700.0 -326.484222 0.136095 0.135707 -326.620317 -326.619930 +o methylaniline 800.0 -326.474218 0.166216 0.165772 -326.640434 -326.639990 +o methylaniline 900.0 -326.463545 0.198300 0.197800 -326.661845 -326.661346 +o methylaniline 1000.0 -326.452307 0.232169 0.231614 -326.684476 -326.683921 + ****************************************************************************************************** ``` -Note that the energy and ZPE are not printed in this instance since they are temperature-independent. The Truhlar-type quasiharmonic correction sets all frequencies below than 100 cm-1 to a value of 100. Constant pressure is assumed, so that the concentration is recomputed at each temperature. +Note that the energy and ZPE are not printed in this instance since they are temperature-independent. The Truhlar-type quasi-harmonic correction sets all frequencies below than 120 cm-1 to a value of 100. Constant pressure is assumed, so that the concentration is recomputed at each temperature. #### Example 5: Analyzing the Gibbs Energy using scaled vibrational frequencies ```python python -m goodvibes examples/methylaniline.out -v 0.95 - E/au ZPE/au H/au T.S/au T.qh-S/au G(T)/au qh-G(T)/au - *************************************************************************************************************************** -o examples/methylaniline -326.664901 0.135012 -326.521265 0.040238 0.040091 -326.561503 -326.561356 - + Structure E ZPE H T.S T.qh-S G(T) qh-G(T) + ********************************************************************************************************* +o methylaniline -326.664901 0.135012 -326.521265 0.040238 0.040091 -326.561503 -326.561356 + ********************************************************************************************************* ``` The frequencies are scaled by a factor of 0.95 before they are used in the computation of the vibrational energies (including ZPE) and entropies. @@ -124,39 +179,157 @@ The frequencies are scaled by a factor of 0.95 before they are used in the compu #### Example 6: Writing Cartesian coordinates ```python python -m goodvibes examples/HCN*.out --xyz - ``` -All optimized coordinates are written to Goodvibes_output.xyz +Optimized cartesian-coordinates found in files HCN_singlet.out and HCN_triplet.out are written to Goodvibes_output.xyz #### Example 7: Analyzing multiple files at once ```python python -m goodvibes examples/*.out --cpu - E/au ZPE/au H/au T.S/au T.qh-S/au G(T)/au qh-G(T)/au - *************************************************************************************************************************** -o examples/Al_298K -242.328708 0.000000 -242.326347 0.017670 0.017670 -242.344018 -242.344018 -o examples/Al_400K -242.328708 0.000000 -242.326347 0.017670 0.017670 -242.344018 -242.344018 -o examples/CuCN -289.005463 0.006594 -288.994307 0.025953 0.025956 -289.020260 -289.020264 -o examples/H2O -76.368128 0.020772 -76.343577 0.021458 0.021458 -76.365035 -76.365035 -o examples/HCN_singlet -93.358851 0.015978 -93.339373 0.022896 0.022896 -93.362269 -93.362269 -o examples/HCN_triplet -93.153787 0.012567 -93.137780 0.024070 0.024070 -93.161850 -93.161850 -o examples/allene -116.569605 0.053913 -116.510916 0.027618 0.027621 -116.538534 -116.538537 -o examples/ethane -79.830421 0.075238 -79.750770 0.027523 0.027525 -79.778293 -79.778295 -o examples/ethane_spc -79.830421 0.075238 -79.750770 0.027523 0.027525 -79.778293 -79.778295 -o examples/methylaniline -326.664901 0.142118 -326.514489 0.039668 0.039535 -326.554157 -326.554024 - *************************************************************************************************************************** - TOTAL CPU 0 days 0 hrs 30 mins 54 secs + Structure E ZPE H T.S T.qh-S G(T) qh-G(T) + ********************************************************************************************************* +o Al_298K -242.328708 0.000000 -242.326347 0.017670 0.017670 -242.344018 -242.344018 +o Al_400K -242.328708 0.000000 -242.326347 0.017670 0.017670 -242.344018 -242.344018 +o H2O -76.368128 0.020772 -76.343577 0.021458 0.021458 -76.365035 -76.365035 +o HCN_singlet -93.358851 0.015978 -93.339373 0.022896 0.022896 -93.362269 -93.362269 +o HCN_triplet -93.153787 0.012567 -93.137780 0.024070 0.024070 -93.161850 -93.161850 +o allene -116.569605 0.053913 -116.510916 0.027618 0.027621 -116.538534 -116.538537 +o benzene -232.227201 0.101377 -232.120521 0.032742 0.032745 -232.153263 -232.153265 +o ethane -79.830421 0.075238 -79.750770 0.027523 0.027525 -79.778293 -79.778295 +o isobutane -158.458811 0.132380 -158.319804 0.034241 0.034252 -158.354046 -158.354056 +o methylaniline -326.664901 0.142118 -326.514489 0.039668 0.039535 -326.554157 -326.554024 +o neopentane -197.772980 0.160311 -197.604824 0.036952 0.036966 -197.641776 -197.641791 + ********************************************************************************************************* +TOTAL CPU 0 days 2 hrs 37 mins 5 secs + +``` +The program will detect several different levels of theory and give a warning that any vibrational scaling factor other than 1 would be inappropriate in this case. Wildcard characters (`*`) can be used to represent any character or string of characters. + +#### Example 8: Entropic Symmetry Correction +```python +python -m goodvibes examples/allene.out examples/benzene.out examples/ethane.out examples/isobutane.out examples/neopentane.out --ssymm + + Structure E ZPE H T.S T.qh-S G(T) qh-G(T) Point Group + ********************************************************************************************************************** +o allene -116.569605 0.053913 -116.510916 0.024235 0.024237 -116.535150 -116.535153 D2d +o benzene -232.227201 0.101377 -232.120521 0.030396 0.030399 -232.150917 -232.150919 D6h +o ethane -79.830421 0.075238 -79.750770 0.023757 0.023759 -79.774527 -79.774529 D3d +o isobutane -158.458811 0.132380 -158.319804 0.030092 0.030103 -158.349896 -158.349907 C3v +o neopentane -197.772980 0.160311 -197.604824 0.030456 0.030471 -197.635281 -197.635295 Td + ********************************************************************************************************************************************* +``` +GoodVibes will apply a symmetry correction described above to the entropy term of each molecule after determining the symmetry number. It is always a good idea to double-check that the point group GoodVibes returns is the correct group. + +#### Example 9: Potential Energy Surface (PES) Comparison with Accessible Conformer Correction +```python +python -m goodvibes examples/gconf_ee_boltz/*.log --pes gconf_aminox_cat.yaml + + Structure E ZPE H T.S T.qh-S G(T) qh-G(T) + ************************************************************************************************************ +o Aminoxylation_TS1_R -879.405138 0.304487 -879.082686 0.062861 0.060665 -879.145547 -879.143351 +o Aminoxylation_TS2_S -879.404445 0.304434 -879.081872 0.063479 0.061076 -879.145351 -879.142948 +o aminox_cat_conf212_S -517.875165 0.206534 -517.656256 0.051294 0.049337 -517.707550 -517.705593 +o aminox_cat_conf280_R -517.877308 0.207081 -517.658218 0.049481 0.048300 -517.707700 -517.706519 +o aminox_cat_conf65_S -517.877161 0.206999 -517.658210 0.049276 0.048179 -517.707487 -517.706389 +o aminox_subs_conf713 -361.535757 0.098285 -361.430368 0.037571 0.037450 -361.467939 -361.467818 + ************************************************************************************************************ + + Gconf correction requested to be applied to below relative values using quasi-harmonic Boltzmann factors + + RXN: Reaction (kcal/mol) DE DZPE DH T.DS T.qh-DS DG(T) qh-DG(T) + ************************************************************************************************************ +o Cat+Subs 0.00 0.00 0.00 0.00 0.00 0.00 0.00 +o TS 4.71 -0.47 3.49 -15.93 -16.43 19.42 19.92 + ************************************************************************************************************ +``` +A `.yaml` file is given to the `--pes` argument which specifies the reaction: `Catalyst + Substrate -> TS`. Because multiple conformers for the catalysts and transition states have been provided, GoodVibes will calculate a correction to the free energy based on the number of accessible conformations based on the Boltzmann-weighted energies of the conformers. To turn this correction off, `--nogconf` should be specified. An example `.yaml` file is shown below to show how these files should be formatted. + +#### Example 10: Stereoselectivity and Boltzmann populations +```python +python -m goodvibes examples/gconf_ee_boltz/Aminoxylation_TS1_R.log examples/gconf_ee_boltz/Aminoxylation_TS2_S.log --boltz --ee *_R*,*_S* + + Structure E ZPE H T.S T.qh-S G(T) qh-G(T) Boltz + ******************************************************************************************************************* +o Aminoxylation_TS1_R -879.405138 0.304487 -879.082686 0.062861 0.060665 -879.145547 -879.143351 0.605 +o Aminoxylation_TS2_S -879.404445 0.304434 -879.081872 0.063479 0.061076 -879.145351 -879.142948 0.395 + ******************************************************************************************************************* + + Selectivity Excess (%) Ratio (%) Ratio Major Iso ddG + ***************************************************************************************** +o 21.00 60:40 1.5:1 R 0.25 + ***************************************************************************************** ``` -The program will detect several different levels of theory and give a warning that any vibrational scaling factor other than 1 would be inappropriate in this case. +The `--boltz` option will provide Boltzmann probabilities to the right of energy results under the `boltz` tab. With the `--ee` option, %ee, er and a reduced ratio are shown along with the dominant isomer and a calculated transition state energy value, ddG or ΔG‡. + +#### File Naming Conventions +Some options (--pes, --graph, --spc, -ee, --media) require the calculation output files to be named in a certain way for GoodVibes to recognize them and perform extra calculations properly. + +* **PES & Graph** + + PES and graphing file names need correlate with the file names specified in the `# SPECIES` block of the .yaml file (see below for .yaml formatting). + +* **SPC** + + To link a frequency output file to a separately performed single point energy calculation file, the single point calculation file should have the same common root as the frequency file, with an additional underscore and descriptor at the end, such as `ethane.out` and `ethane_TZ.out` shown above, where `ethane_TZ.out` is the separate single point calculation file. When running GoodVibes in this case, the descriptor TZ should be passed as an argument, as `--spc TZ`. + +* **Selectivity** + + To calculate enantiomeric excess, enantiomeric ratio, or diastereomeric ratios, + file names should begin or end with a pattern identifier, such as `_R` and `_S`. The argument then passed to GoodVibes should be `--ee *_R*,*_S*`. + +* **Media** + + To apply the media correction to calculations performed on solvent molecules, the calculation output file should match the name passed in the media argument, for example, if performing the correction on water, the output file should be named `H2O.log` and the command line option should be `--media H2O`. + GoodVibes will recognize the following solvent molecule names: + + meco2h / aceticacid, acetone, mecn / acetonitrile, benzene, 1buoh / 1butanol, 2buoh / 2butanol, 2butanone, tbuoh / tbutylalcohol, ccl4 / carbontetrachloride, + phcl / chlorobenzene, chcl3 / chloroform, cyclohexane, 12dce / 12dichloroethane, diethyleneglycol, et2o / diethylether, diglyme, dme / 12dimethoxyethane, + dmf / dimethylformamide, dmso / dimethylsulfoxide, 14dioxane, etoh / ethanol, etoac / acoet / ethylacetate, ethyleneglycol, glycerin, hmpa / hexamethylphosphoramide, + hmpt / hexamethylphosphoroustriamide, hexane, meoh / methanol, mtbe / methyltbutylether, ch2cl2 / methylenechloride, dcm / dichloromethane, nmp / nmethyl2pyrrolidinone, + meno2 / nitromethane, pentane, 1propanol, 2propanol, pyridine, thf / tetrahydrofuran, toluene, et3n / triethylamine, h2o / water, oxylene, mxylene, pxylene + +#### .yaml File Formatting +When using the --pes or --graph options in GoodVibes, a .yaml file must be provided to the program to specify qualities like reaction pathways, provided conformers, and other formatting options. The same .yaml may be used for both --pes and --graphing options. An example .yaml file is shown below: + + --- # PES + # Double S addition + Reaction: [Int-I+TolS+TolSH, Int-II+TolSH, Int-III] + + --- # SPECIES + Int-I : Int-I_* + TolS : TolS + TolSH : TolSH + Int-II : Int-II_* + Int-III : Int-III_* + + --- # FORMAT + dec : 1 + units: kcal|mol + +options in the # FORMAT block are not necessary, but allow for stylistic choices to be employed, especially when graphing. All current options that can be specified for either --pes or --graph options are: + + dec : 1 or 2 (decimal points in output) + units : kcal/mol or kJ/mol + legend : True or False (puts legend on graph) + ylim : y_min,y_max (y axis limits on graph) + color : Color (color of line for a reaction pathway, multiple pathways can have different colors i.e. color1,color2,color3 etc., this follows rules for matplotlib standard colors) + pointlabel : True or False (labels relative energy on graph at point) + xlabel : True or False (displays structure labels at pathway points on x axis) + title : Title (title displayed on graph) + gridlines: True or False (displays gridlines on graph) + dpi : number (specify dpi (dots per inch) of an image, will automatically save output image at specified dpi) + show_conformers : True or False (displays a point for each conformer of a certain compound at its relative energy on graph) + show_gconf : True or False (displays the effect of multiple accessible conformers correction if applied) **Tips and Troubleshooting** -* The python file doesn’t need to be in the same folder as the Gaussian files. Just set the location of GoodVibes.py in the $PATH variable -* It is possible to run on any number of files at once, for example using wildcards to specify all of the Gaussian files in a directory (*.out) -* File names not in the form of filename.log or filename.out are not read +* The python file doesn’t need to be in the same folder as the Gaussian files. Just set the location of GoodVibes.py in the `$PATH` variable of your system (this is not necessary if installed with pip or conda) +* It is possible to run on any number of files at once using wildcards to specify all of the Gaussian files in a directory (specify `*.out` or `*.log`) +* File names not in the form of filename.log or filename.out are not read, however more file extensions can be added with the option `--custom_ext` * The script will not work if terse output was requested in the Gaussian job +* Problems may occur with Restart Gaussian jobs due to missing information in the output file. #### Papers citing GoodVibes 1. 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Chem.* **1998**, *63*, 3821-3830 [**DOI:** 10.1021/jo970944f](http://dx.doi.org/10.1021/jo970944f) --- License: [CC-BY](https://creativecommons.org/licenses/by/3.0/) diff --git a/changelog.txt b/changelog.txt index f4dd997..83d9ed5 100644 --- a/changelog.txt +++ b/changelog.txt @@ -1,5 +1,43 @@ # GoodVibes changelog +## 3.0.0 + +2019-07-22 + +### Added + +- Writes thermochemical data to .CSV +- Quasi-harmonic enthalpy correction implementation (applies to zeolitic systems, as per Head-Gordon et al.) +- Checks for similar level of theory, program version, solvation, + detection of potential duplicates, linear molecules, valid transition states, + and empirical dispersion for frequency and single-point calculations +- Correction for entropy based on solvent molecule standard concentration +- Correction to free energy related to multiple accessible conformers in potential energy surface +- Graphing of potential energy surface +- Using temperature intervals with potential energy surface calculations +- Using temperature intervals with COSMO-RS interval calculations +- Correction to entropy related to molecular symmetry +- Selectivity calculations for %ee, er, dr +- Ability to convert low-lying imaginary frequencies to positive values +- Method for detecting duplicate structures, exclusion from potential further Boltzmann weighting + +### Fixed + +- Temperature interval works with single point calculation energy files + +### Improved + +- Updated vibrational scaling-factors based on Truhlar's database +- More methods working better together + - Can use --spc with --cosmo + - Can use --spc with --cosmo_int + - Can use --ti with --pes + - Can use --ti with --spc +- Added more helpful/relevant error messages +- Minor Pythonic speed enhancements +- Test cases for implemented methods +- More comments! + ## 2.0.3 2018-09-26 diff --git a/goodvibes/GoodVibes.py b/goodvibes/GoodVibes.py old mode 100755 new mode 100644 index ccf59f9..a628139 --- a/goodvibes/GoodVibes.py +++ b/goodvibes/GoodVibes.py @@ -1,15 +1,16 @@ - #!/usr/bin/python +# -*- coding: utf-8 -*- from __future__ import print_function, absolute_import -####################################################################### +"""#################################################################### # GoodVibes.py # # Evaluation of quasi-harmonic thermochemistry from Gaussian. # # Partion functions are evaluated from vibrational frequencies # # and rotational temperatures from the standard output. # +####################################################################### # The rigid-rotor harmonic oscillator approximation is used as # # standard for all frequencies above a cut-off value. Below this, # -# two treatments can be applied: # +# two treatments can be applied to entropic values: # # (a) low frequencies are shifted to the cut-off value (as per # # Cramer-Truhlar) # # (b) a free-rotor approximation is applied below the cut-off (as # @@ -19,908 +20,3174 @@ # Both approaches avoid infinitely large values of Svib as wave- # # numbers tend to zero. With a cut-off set to 0, the results will be # # identical to standard values output by the Gaussian program. # +####################################################################### +# Enthalpy values below the cutoff value are treated similarly to # +# Grimme's method (as per Head-Gordon) where below the cutoff value, # +# a damping function is applied as the value approaches a value of # +# 0.5RT, approprate for zeolitic systems # +####################################################################### # The free energy can be evaluated for variable temperature, # # concentration, vibrational scaling factor, and with a haptic # # correction of the translational entropy in different solvents, # # according to the amount of free space available. # ####################################################################### -####### Written by: Rob Paton and Ignacio Funes-Ardoiz ############## -####### Last modified: Oct 08, 2018 ################################ +# A potential energy surface may be evaluated for a given set of # +# structures or conformers, in which case a correction to the free- # +# energy due to multiple conformers is applied. # +# Enantiomeric excess, diastereomeric ratios and ddG can also be # +# calculated to show preference of stereoisomers. # +####################################################################### +# Careful checks may be applied to compare variables between # +# multiple files such as Gaussian version, solvation models, levels # +# of theory, charge and multiplicity, potential duplicate structures # +# errors in potentail linear molecules, correct or incorrect # +# transition states, and empirical dispersion models. # ####################################################################### -import os.path, sys, math, textwrap, time -from datetime import datetime, timedelta -from glob import glob -from optparse import OptionParser -#from dftd3 import * - -#dirty Hack -try: from .vib_scale_factors import scaling_data, scaling_refs -except: from vib_scale_factors import scaling_data, scaling_refs - -# PHYSICAL CONSTANTS -GAS_CONSTANT, PLANCK_CONSTANT, BOLTZMANN_CONSTANT, SPEED_OF_LIGHT, AVOGADRO_CONSTANT, AMU_to_KG, atmos = 8.3144621, 6.62606957e-34, 1.3806488e-23, 2.99792458e10, 6.0221415e23, 1.66053886E-27, 101.325 -# UNIT CONVERSION -j_to_au = 4.184 * 627.509541 * 1000.0 -kcal_to_au = 627.509541 -__version__ = "2.0.3" # version number +####################################################################### +########### Authors: Rob Paton, Ignacio Funes-Ardoiz ############ +########### Guilian Luchini, Juan V. Alegre- ############ +########### Requena, Yanfei Guan ############ +########### Last modified: July 22, 2019 ############ +####################################################################""" -# some literature references +import ctypes, math, os.path, sys, time +from datetime import datetime, timedelta +from glob import glob +from argparse import ArgumentParser +import numpy as np + +# Importing regardless of relative import +try: + from .vib_scale_factors import scaling_data_dict, scaling_data_dict_mod, scaling_refs +except: + from vib_scale_factors import scaling_data_dict, scaling_data_dict_mod, scaling_refs + +try: + from pyDFTD3 import dftd3 as D3 +except: + try: from dftd3 import dftd3 as D3 + except: pass + +# VERSION NUMBER +__version__ = "3.0.0" + +SUPPORTED_EXTENSIONS = set(('.out', '.log')) + +# PHYSICAL CONSTANTS UNITS +GAS_CONSTANT = 8.3144621 # J / K / mol +PLANCK_CONSTANT = 6.62606957e-34 # J * s +BOLTZMANN_CONSTANT = 1.3806488e-23 # J / K +SPEED_OF_LIGHT = 2.99792458e10 # cm / s +AVOGADRO_CONSTANT = 6.0221415e23 # 1 / mol +AMU_to_KG = 1.66053886E-27 # UNIT CONVERSION +ATMOS = 101.325 # UNIT CONVERSION +J_TO_AU = 4.184 * 627.509541 * 1000.0 # UNIT CONVERSION +KCAL_TO_AU = 627.509541 # UNIT CONVERSION + +# Some literature references grimme_ref = "Grimme, S. Chem. Eur. J. 2012, 18, 9955-9964" truhlar_ref = "Ribeiro, R. F.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2011, 115, 14556-14562" -goodvibes_ref = "Funes-Ardoiz, I.; Paton, R. S. (2018). GoodVibes: GoodVibes "+__version__+" http://doi.org/10.5281/zenodo.595246" - -#Some useful arrays -periodictable = ["","H","He","Li","Be","B","C","N","O","F","Ne","Na","Mg","Al","Si","P","S","Cl","Ar","K","Ca","Sc","Ti","V","Cr","Mn","Fe","Co","Ni","Cu","Zn","Ga","Ge","As","Se","Br","Kr","Rb","Sr","Y","Zr", - "Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd","In","Sn","Sb","Te","I","Xe","Cs","Ba","La","Ce","Pr","Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm","Yb","Lu","Hf","Ta","W","Re","Os","Ir","Pt","Au","Hg","Tl", - "Pb","Bi","Po","At","Rn","Fr","Ra","Ac","Th","Pa","U","Np","Pu","Am","Cm","Bk","Cf","Es","Fm","Md","No","Lr","Rf","Db","Sg","Bh","Hs","Mt","Ds","Rg","Uub","Uut","Uuq","Uup","Uuh","Uus","Uuo"] - -def elementID(massno): - if massno < len(periodictable): return periodictable[massno] - else: return "XX" +head_gordon_ref = "Li, Y.; Gomes, J.; Sharada, S. M.; Bell, A. T.; Head-Gordon, M. J. Phys. Chem. C 2015, 119, 1840-1850" +goodvibes_ref = ("Luchini, G.; Alegre-Requena J. V.; Guan, Y.; Funes-Ardoiz, I.; Paton, R. S. (2019)." + "\n GoodVibes: GoodVibes "+__version__+" http://doi.org/10.5281/zenodo.595246") +csd_ref = ("C. R. Groom, I. J. Bruno, M. P. Lightfoot and S. C. Ward, Acta Cryst. 2016, B72, 171-179" + "\n Cordero, B.; Gomez V.; Platero-Prats, A. E.; Reves, M.; Echeverria, J.; Cremades, E.; Barragan, F.; Alvarez, S. Dalton Trans. 2008, 2832-2838") +oniom_scale_ref = "Simon, L.; Paton, R. S. J. Am. Chem. Soc. 2018, 140, 5412-5420" +d3_ref = "Grimme, S.; Atony, J.; Ehrlich S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104" +d3bj_ref = "Grimme S.; Ehrlich, S.; Goerigk, L. J. Comput. Chem. 2011, 32, 1456-1465" +atm_ref = "Axilrod, B. M.; Teller, E. J. Chem. Phys. 1943, 11, 299-300 \n Muto, Y. Proc. Phys. Math. Soc. Jpn. 1944, 17, 629" + +# Some useful arrays +periodictable = ["", "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", + "P", "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", + "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", + "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", "Pm", "Sm", + "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", + "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu", + "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", + "Rg", "Uub", "Uut", "Uuq", "Uup", "Uuh", "Uus", "Uuo"] + +# Symmetry numbers for different point groups +pg_sm = {"C1":1, "Cs":1, "Ci":1, "C2":2, "C3":3, "C4":4, "C5":5, "C6":6, "C7":7, "C8":8, "D2":4, "D3":6, "D4":8, + "D5":10, "D6":12, "D7":14, "D8":16, "C2v":2, "C3v":3, "C4v":4, "C5v":5, "C6v":6, "C7v":7, "C8v":8, "C2h":2, "C3h":3, + "C4h":4, "C5h":5, "C6h":6, "C7h":7, "C8h":8, "D2h":4, "D3h":6, "D4h":8, "D5h":10, "D6h":12, "D7h":14, "D8h":16, + "D2d":4, "D3d":6, "D4d":8, "D5d":10, "D6d":12, "D7d":14, "D8d":16, "S4":4, "S6":6, "S8":8, "T" :6, "Th":12, "Td":12, + "O" :12, "Oh":24, "Cinfv":1, "Dinfh":2, "I" :30, "Ih":60, "Kh":1} + +# Radii used to determine connectivity in symmetry corrections +# Covalent radii taken from Cambridge Structural Database +RADII = {'H' :0.32, 'He':0.93, 'Li':1.23, 'Be':0.90, 'B' :0.82, 'C' :0.77, 'N' :0.75, 'O' :0.73, 'F' :0.72, 'Ne':0.71, + 'Na':1.54, 'Mg':1.36, 'Al':1.18, 'Si':1.11, 'P' :1.06, 'S' :1.02, 'Cl':0.99, 'Ar':0.98, 'K' :2.03, 'Ca':1.74, 'Sc':1.44, + 'Ti':1.32, 'V' :1.22, 'Cr':1.18, 'Mn':1.17, 'Fe':1.17, 'Co':1.16, 'Ni':1.15, 'Cu':1.17, 'Zn':1.25, 'Ga':1.26, 'Ge':1.22, + 'As':1.20, 'Se':1.16, 'Br':1.14, 'Kr':1.12, 'Rb':2.16, 'Sr':1.91, 'Y' :1.62, 'Zr':1.45, 'Nb':1.34, 'Mo':1.30, 'Tc':1.27, + 'Ru':1.25, 'Rh':1.25, 'Pd':1.28, 'Ag':1.34, 'Cd':1.48, 'In':1.44, 'Sn':1.41, 'Sb':1.40, 'Te':1.36, 'I' :1.33, 'Xe':1.31, + 'Cs':2.35, 'Ba':1.98, 'La':1.69, 'Lu':1.60, 'Hf':1.44, 'Ta':1.34, 'W' :1.30, 'Re':1.28, 'Os':1.26, 'Ir':1.27, 'Pt':1.30, + 'Au':1.34, 'Hg':1.49, 'Tl':1.48, 'Pb':1.47, 'Bi':1.46, 'X' :0} + +# Bondi van der Waals radii for all atoms from: Bondi, A. J. Phys. Chem. 1964, 68, 441-452, +# except hydrogen, which is taken from Rowland, R. S.; Taylor, R. J. Phys. Chem. 1996, 100, 7384-7391. +# Radii unavailable in either of these publications are set to 2 Angstrom +# (Unfinished) +BONDI = {'H' :1.09, 'He':1.40, 'Li':1.82, 'Be':2.00, 'B' :2.00, 'C' :1.70, 'N' :1.55, 'O' :1.52, 'F' :1.47, 'Ne':1.54} + +def sharepath(filename): + here = os.path.dirname(os.path.abspath(__file__)) + return os.path.join(here, 'share', filename) + +def elementID(massno,num=False): + try: + if num: + return periodictable.index(massno) + return periodictable[massno] + except IndexError: + return "XX" + +def all_same(items): + return all(x == items[0] for x in items) alphabet = 'abcdefghijklmnopqrstuvwxyz' # Enables output to terminal and to text file class Logger: - def __init__(self, filein, append, csv): - if csv == False: suffix = 'dat' - else: suffix = 'csv' - self.log = open(filein+"_"+append+"."+suffix, 'w' ) - - def Write(self, message): - print(message, end='') - #if csv == True: - # items = message.split() - # message = ",".join(items) - self.log.write(message) - - def Fatal(self, message): - print(message+"\n") - self.log.write(message + "\n"); self.Finalize() - sys.exit(1) - - def Finalize(self): - self.log.close() + def __init__(self, filein, append, csv): + self.csv = csv + if self.csv == False: + suffix = 'dat' + else: + suffix = 'csv' + self.log = open('{0}_{1}.{2}'.format(filein, append, suffix), 'w' ) + + def Write(self, message, thermodata=False): + self.thermodata = thermodata + print(message, end='') + if self.csv == True and self.thermodata==True: + items = message.split() + message = ",".join(items) + message = message + "," + self.log.write(message) + + def Fatal(self, message): + print(message+"\n") + self.log.write(message + "\n"); self.Finalize() + sys.exit(1) + + def Finalize(self): + self.log.close() # Enables output of optimized coordinates to a single xyz-formatted file class XYZout: - def __init__(self, filein, suffix, append): - self.xyz = open(filein+"_"+append+"."+suffix, 'w' ) + def __init__(self, filein, suffix, append): + self.xyz = open('{}_{}.{}'.format(filein, append, suffix), 'w') - def Writetext(self, message): - self.xyz.write(message + "\n") + def Writetext(self, message): + self.xyz.write(message + "\n") - def Writecoords(self, atoms, coords): - for n, carts in enumerate(coords): - self.xyz.write('{:>1}'.format(atoms[n])) - for cart in carts: self.xyz.write('{:13.6f}'.format(cart)) - self.xyz.write('\n') + def Writecoords(self, atoms, coords): + for n, carts in enumerate(coords): + self.xyz.write('{:>1}'.format(atoms[n])) + for cart in carts: + self.xyz.write('{:13.6f}'.format(cart)) + self.xyz.write('\n') - def Finalize(self): - self.xyz.close() + def Finalize(self): + self.xyz.close() -# Read solvation free energies from a COSMO-RS dat file -def COSMORSout(datfile, names): - - GSOLV = {} - if os.path.exists(os.path.splitext(datfile)[0]+'.out'): - with open(os.path.splitext(datfile)[0]+'.out') as f: data = f.readlines() - else: - raise ValueError("File {} does not exist".format(datfile)) - - for i, line in enumerate(data): - for name in names: - if line.find('('+name.split('.')[0]+')') > -1 and line.find('Compound') > -1: - if data[i+10].find('Gibbs') > -1: - gsolv = float(data[i+10].split()[6].strip()) / kcal_to_au - GSOLV[name] = gsolv - return GSOLV - -#Obtain relative thermochemistry between species and for reactions +# The function to compute the "black box" entropy and enthalpy values +# along with all other thermochemical quantities +class calc_bbe: + def __init__(self, file, QS, QH, S_FREQ_CUTOFF, H_FREQ_CUTOFF, temperature, conc, freq_scale_factor, solv, spc, invert, d3_term, ssymm=False,cosmo=None,mm_freq_scale_factor=False): + # List of frequencies and default values + im_freq_cutoff, frequency_wn, im_frequency_wn, rotemp, roconst, linear_mol, link, freqloc, linkmax, symmno, self.cpu, inverted_freqs = 0.0, [], [], [0.0,0.0,0.0], [0.0,0.0,0.0], 0, 0, 0, 0, 1, [0,0,0,0,0], [] + linear_warning = False + if mm_freq_scale_factor is False: + fract_modelsys = False + else: + fract_modelsys = [] + freq_scale_factor = [freq_scale_factor,mm_freq_scale_factor] + self.xyz = getoutData(file) + self.job_type = jobtype(file) + # Parse some useful information from the file + self.sp_energy, self.program, self.version_program, self.solvation_model, self.file, self.charge, self.empirical_dispersion, self.multiplicity = parse_data(file) + with open(file) as f: + g_output = f.readlines() + self.cosmo_qhg = 0.0 + # Read any single point energies if requested + if spc != False and spc != 'link': + name, ext = os.path.splitext(file) + try: + self.sp_energy, self.sp_program, self.sp_version_program, self.sp_solvation_model, self.sp_file, self.sp_charge, self.sp_empirical_dispersion, self.sp_multiplicity = parse_data(name+'_'+spc+ext) + self.cpu = sp_cpu(name+'_'+spc+ext) + except ValueError: + self.sp_energy = '!'; pass + elif spc == 'link': + self.sp_energy, self.sp_program, self.sp_version_program, self.sp_solvation_model, self.sp_file, self.sp_charge, self.sp_empirical_dispersion, self.sp_multiplicity = parse_data(file) + # Count number of links + for line in g_output: + # Only read first link + freq not other link jobs + if "Normal termination" in line: + linkmax += 1 + else: + frequency_wn = [] + if 'Frequencies --' in line: + freqloc = linkmax + + # Iterate over output + if freqloc == 0: + freqloc = len(g_output) + for i,line in enumerate(g_output): + # Link counter + if "Normal termination" in line: + link += 1 + # Reset frequencies if in final freq link + if link == freqloc: + frequency_wn = [] + im_frequency_wn = [] + if mm_freq_scale_factor is not False: + fract_modelsys = [] + # If spc specified will take last Energy from file, otherwise will break after freq calc + if link > freqloc: + break + # Iterate over output: look out for low frequencies + if line.strip().startswith('Frequencies -- '): + if mm_freq_scale_factor is not False: + newline=g_output[i+3] + for j in range(2,5): + try: + x = float(line.strip().split()[j]) + # If given MM freq scale factor fill the fract_modelsys array: + if mm_freq_scale_factor is not False: + y = float(newline.strip().split()[j])/100.0 + y = float('{:.6f}'.format(y)) + else: + y = 1.0 + # Only deal with real frequencies + if x > 0.00: + frequency_wn.append(x) + if mm_freq_scale_factor is not False: fract_modelsys.append(y) + # Check if we want to make any low lying imaginary frequencies positive + elif x < -1 * im_freq_cutoff: + if invert is not False: + if x > float(invert): + frequency_wn.append(x * -1.) + inverted_freqs.append(x) + else: + im_frequency_wn.append(x) + else: + im_frequency_wn.append(x) + except IndexError: + pass + # For QM calculations look for SCF energies, last one will be the optimized energy + elif line.strip().startswith('SCF Done:'): + self.scf_energy = float(line.strip().split()[4]) + # For Counterpoise calculations the corrected energy value will be taken + elif line.strip().startswith('Counterpoise corrected energy'): + self.scf_energy = float(line.strip().split()[4]) + # For MP2 calculations replace with EUMP2 + elif 'EUMP2 =' in line.strip(): + self.scf_energy = float((line.strip().split()[5]).replace('D', 'E')) + # For ONIOM calculations use the extrapolated value rather than SCF value + elif "ONIOM: extrapolated energy" in line.strip(): + self.scf_energy = (float(line.strip().split()[4])) + # For Semi-empirical or Molecular Mechanics calculations + elif "Energy= " in line.strip() and "Predicted" not in line.strip() and "Thermal" not in line.strip(): + self.scf_energy = (float(line.strip().split()[1])) + # Look for thermal corrections, paying attention to point group symmetry + elif line.strip().startswith('Zero-point correction='): + self.zero_point_corr = float(line.strip().split()[2]) + # Grab Multiplicity + elif 'Multiplicity' in line.strip(): + try: + self.mult = int(line.split('=')[-1].strip().split()[0]) + except: + self.mult = int(line.split()[-1]) + # Grab molecular mass + elif line.strip().startswith('Molecular mass:'): + molecular_mass = float(line.strip().split()[2]) + # Grab rational symmetry number + elif line.strip().startswith('Rotational symmetry number'): + symmno = int((line.strip().split()[3]).split(".")[0]) + # Grab point group + elif line.strip().startswith('Full point group'): + if line.strip().split()[3] == 'D*H' or line.strip().split()[3] == 'C*V': + linear_mol = 1 + # Grab rotational constants + elif line.strip().startswith('Rotational constants (GHZ):'): + try: + self.roconst = [float(line.strip().replace(':',' ').split()[3]), float(line.strip().replace(':',' ').split()[4]), float(line.strip().replace(':',' ').split()[5])] + except ValueError: + if line.strip().find('********'): + linear_warning = True + self.roconst = [float(line.strip().replace(':',' ').split()[4]), float(line.strip().replace(':',' ').split()[5])] + # Grab rotational temperatures + elif line.strip().startswith('Rotational temperature '): + rotemp = [float(line.strip().split()[3])] + elif line.strip().startswith('Rotational temperatures'): + try: + rotemp = [float(line.strip().split()[3]), float(line.strip().split()[4]), float(line.strip().split()[5])] + except ValueError: + rotemp = None + if line.strip().find('********'): + linear_warning = True + rotemp = [float(line.strip().split()[4]), float(line.strip().split()[5])] + if "Job cpu time" in line.strip(): + days = int(line.split()[3]) + self.cpu[0] + hours = int(line.split()[5]) + self.cpu[1] + mins = int(line.split()[7]) + self.cpu[2] + secs = 0 + self.cpu[3] + msecs = int(float(line.split()[9])*1000.0) + self.cpu[4] + self.cpu = [days,hours,mins,secs,msecs] + self.inverted_freqs = inverted_freqs + # Skip the calculation if unable to parse the frequencies or zpe from the output file + if hasattr(self, "zero_point_corr") and rotemp: + cutoffs = [S_FREQ_CUTOFF for freq in frequency_wn] + + # Translational and electronic contributions to the energy and entropy do not depend on frequencies + Utrans = calc_translational_energy(temperature) + Strans = calc_translational_entropy(molecular_mass, conc, temperature, solv) + Selec = calc_electronic_entropy(self.mult) + + # Rotational and Vibrational contributions to the energy entropy + if len(frequency_wn) > 0: + ZPE = calc_zeropoint_energy(frequency_wn, freq_scale_factor,fract_modelsys) + Urot = calc_rotational_energy(self.zero_point_corr, symmno, temperature, linear_mol) + Uvib = calc_vibrational_energy(frequency_wn, temperature, freq_scale_factor, fract_modelsys) + Srot = calc_rotational_entropy(self.zero_point_corr, linear_mol, symmno, rotemp, temperature) + + # Calculate harmonic entropy, free-rotor entropy and damping function for each frequency + Svib_rrho = calc_rrho_entropy(frequency_wn, temperature, freq_scale_factor, fract_modelsys) + + if S_FREQ_CUTOFF > 0.0: + Svib_rrqho = calc_rrho_entropy(cutoffs, temperature, freq_scale_factor, fract_modelsys) + Svib_free_rot = calc_freerot_entropy(frequency_wn, temperature, freq_scale_factor, fract_modelsys) + S_damp = calc_damp(frequency_wn, S_FREQ_CUTOFF) + + #check for qh + if QH: + Uvib_qrrho = calc_qRRHO_energy(frequency_wn, temperature, freq_scale_factor) + H_damp = calc_damp(frequency_wn, H_FREQ_CUTOFF) + + # Compute entropy (cal/mol/K) using the two values and damping function + vib_entropy = [] + vib_energy = [] + for j in range(0,len(frequency_wn)): + # Entropy correction + if QS == "grimme": + vib_entropy.append(Svib_rrho[j] * S_damp[j] + (1-S_damp[j]) * Svib_free_rot[j]) + elif QS == "truhlar": + if S_FREQ_CUTOFF > 0.0: + if frequency_wn[j] > S_FREQ_CUTOFF: + vib_entropy.append(Svib_rrho[j]) + else: + vib_entropy.append(Svib_rrqho[j]) + else: + vib_entropy.append(Svib_rrho[j]) + # Enthalpy correction + if QH: + vib_energy.append(H_damp[j] * Uvib_qrrho[j] + (1-H_damp[j]) * 0.5 * GAS_CONSTANT * temperature) + + qh_Svib, h_Svib = sum(vib_entropy), sum(Svib_rrho) + if QH: + qh_Uvib = sum(vib_energy) + else: + ZPE, Urot, Uvib, qh_Uvib, Srot, h_Svib, qh_Svib = 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 + + # The D3 term is added to the energy term here. If not requested then this term is zero + # It is added to the SPC energy if defined (instead of the SCF energy) + if spc is False: self.scf_energy += d3_term + else: self.sp_energy += d3_term + + # Add terms (converted to au) to get Free energy - perform separately + # for harmonic and quasi-harmonic values out of interest + self.enthalpy = self.scf_energy + (Utrans + Urot + Uvib + GAS_CONSTANT * temperature) / J_TO_AU + self.qh_enthalpy = 0.0 + if QH: + self.qh_enthalpy = self.scf_energy + (Utrans + Urot + qh_Uvib + GAS_CONSTANT * temperature) / J_TO_AU + # Single point correction replaces energy from optimization with single point value + if spc is not False: + try: + self.enthalpy = self.enthalpy - self.scf_energy + self.sp_energy + except TypeError: + pass + if QH: + try: + self.qh_enthalpy = self.qh_enthalpy - self.scf_energy + self.sp_energy + except TypeError: + pass + + self.zpe = ZPE / J_TO_AU + self.entropy = (Strans + Srot + h_Svib + Selec) / J_TO_AU + self.qh_entropy = (Strans + Srot + qh_Svib + Selec) / J_TO_AU + + # Symmetry - entropy correction for molecular symmetry + if ssymm: + sym_entropy_correction,pgroup = self.sym_correction(file.split('.')[0].replace('/','_')) + self.point_group = pgroup + self.entropy += sym_entropy_correction + self.qh_entropy += sym_entropy_correction + + # Calculate Free Energy + if QH: + self.gibbs_free_energy = self.enthalpy - temperature * self.entropy + self.qh_gibbs_free_energy = self.qh_enthalpy - temperature * self.qh_entropy + else: + self.gibbs_free_energy = self.enthalpy - temperature * self.entropy + self.qh_gibbs_free_energy = self.enthalpy - temperature * self.qh_entropy + + if cosmo: + self.cosmo_qhg = self.qh_gibbs_free_energy + cosmo + self.im_freq = [] + for freq in im_frequency_wn: + if freq < -1 * im_freq_cutoff: + self.im_freq.append(freq) + self.frequency_wn = frequency_wn + self.im_frequency_wn = im_frequency_wn + self.linear_warning = linear_warning + + # Get external symmetry number + def ex_sym(self,file): + coords_string = self.xyz.coords_string() + coords = coords_string.encode('utf-8') + c_coords = ctypes.c_char_p(coords) + + # Determine OS with sys.platform to see what compiled symmetry file to use + platform = sys.platform + if platform.startswith('linux'): #linux - .so file + path1 = sharepath('symmetry_linux.so') + newlib = 'lib_'+file+'.so' + path2 = sharepath(newlib) + copy = 'cp '+path1+' '+path2 + os.popen(copy).close() + symmetry = ctypes.CDLL(path2) + elif platform.startswith('darwin'): #macOS - .dylib file + path1 = sharepath('symmetry_mac.dylib') + newlib = 'lib_'+file+'.dylib' + path2 = sharepath(newlib) + copy = 'cp '+path1+' '+path2 + os.popen(copy).close() + symmetry = ctypes.CDLL(path2) + elif platform.startswith('win'): #windows - .dll file + path1 = sharepath('symmetry_windows.dll') + newlib = 'lib_'+file+'.dll' + path2 = sharepath(newlib) + copy = 'copy '+path1+' '+path2 + os.popen(copy).close() + symmetry = ctypes.cdll.LoadLibrary(path2) + + symmetry.symmetry.restype = ctypes.c_char_p + pgroup = symmetry.symmetry(c_coords).decode('utf-8') + ex_sym = pg_sm.get(pgroup) + + # Remove file + if platform.startswith('linux'): #linux - .so file + remove = 'rm '+path2 + os.popen(remove).close() + elif platform.startswith('darwin'): #macOS - .dylib file + remove = 'rm '+path2 + os.popen(remove).close() + elif platform.startswith('win'): #windows - .dll file + handle = symmetry._handle + del symmetry + ctypes.windll.kernel32.FreeLibrary(ctypes.c_void_p(handle)) + remove = 'Del /F "'+path2+'"' + os.popen(remove).close() + + return ex_sym,pgroup + + def int_sym(self): + self.xyz.get_connectivity() + cap = [1, 9, 17] + neighbor = [5, 6, 7, 8, 14, 15, 16] + int_sym = 1 + + for i,row in enumerate(self.xyz.connectivity): + if self.xyz.ATOMNUMS[i] != 6: continue + As = np.array(self.xyz.ATOMNUMS)[row] + if len(As == 4): + neighbors = [x for x in As if x in neighbor] + caps = [x for x in As if x in cap] + if (len(neighbors) == 1) and (len(set(caps)) == 1): + int_sym *= 3 + return int_sym + + def sym_correction(self,file): + ex_sym,pgroup = self.ex_sym(file) + int_sym = self.int_sym() + sym_num = ex_sym * int_sym + sym_correction = (-GAS_CONSTANT * math.log(sym_num))/J_TO_AU + return sym_correction,pgroup + +# Obtain relative thermochemistry between species and for reactions class get_pes: - def __init__(self, file, thermo_data, log, options): - self.dps = 2; self.units = 'kcal/mol'; self.boltz = False # defaults - with open(file) as f: data = f.readlines() - folder, program, names, files = None, None, [], [] + def __init__(self, file, thermo_data, log, temperature, gconf, QH, cosmo=None, cosmo_int=None): + # Default values + self.dec, self.units, self.boltz = 2, 'kcal/mol', False + + with open(file) as f: + data = f.readlines() + folder, program, names, files, zeros,pes_list = None, None, [], [], [],[] for i, line in enumerate(data): + if line.strip().find('PES') > -1: + n = 0 + for j, line in enumerate(data[i+1:]): + if line.strip().startswith('#') == True: + pass + elif len(line) <= 2: + pass + elif line.strip().startswith('---') == True: + break + elif line.strip() != '': + pathway,pes = line.strip().replace(':','=').split("=") + # Auto-grab first species as zero unless specified + pes_list.append(pes) + zeros.append(pes.strip().lstrip('[').rstrip(']').split(',')[0]) + # Look at SPECIES block to determine filenames if line.strip().find('SPECIES') > -1: for j, line in enumerate(data[i+1:]): - if line.strip().startswith('---') == True: break + if line.strip().startswith('---') == True: + break else: if line.lower().strip().find('folder') > -1: - try: folder = line.strip().replace('#','=').split("=")[1].strip() - except IndexError: pass + try: + folder = line.strip().replace('#','=').split("=")[1].strip() + except IndexError: + pass else: try: n, f = (line.strip().replace(':','=').split("=")) - # check the specified filename is also one that GoodVibes has thermochemistry for: - if f.find('*') == -1: + # Check the specified filename is also one that GoodVibes has thermochemistry for: + if f.find('*') == -1 and f not in pes_list: match = None for key in thermo_data: - if os.path.splitext(os.path.basename(key))[0] == f.strip(): match = key + if os.path.splitext(os.path.basename(key))[0] in f.replace('[','').replace(']','').replace('+',',').replace(' ','').split(','): + match = key if match: - names.append(n.strip()); files.append(match) - else: log.Write(" Warning! "+f.strip()+' is specified in '+file+' but no thermochemistry data found\n') - else: + names.append(n.strip()) + files.append(match) + else: + log.Write(" Warning! "+f.strip()+' is specified in '+file+' but no thermochemistry data found\n') + elif f not in pes_list: match = [] for key in thermo_data: - if os.path.splitext(os.path.basename(key))[0].find(f.strip().strip('*')) > -1: + if os.path.splitext(os.path.basename(key))[0].find(f.strip().strip('*')) == 0: match.append(key) if len(match) > 0: - names.append(n.strip()); files.append(match) - else: log.Write(" Warning! "+f.strip()+' is specified in '+file+' but no thermochemistry data found\n') + names.append(n.strip()) + files.append(match) + else: + log.Write(" Warning! "+f.strip()+' is specified in '+file+' but no thermochemistry data found\n') except ValueError: - if len(line) > 2: log.Write(" Warning! "+file+' input is incorrectly formatted!\n') + if line.isspace(): + pass + elif line.strip().find('#') > -1: + pass + elif len(line) > 2: + warn = " Warning! "+file+' input is incorrectly formatted for line:\n\t'+line + log.Write(warn) + # Look at FORMAT block to see if user has specified any formatting rules if line.strip().find('FORMAT') > -1: for j, line in enumerate(data[i+1:]): + if line.strip().find('dec') > -1: + try: + self.dec = int(line.strip().replace(':','=').split("=")[1].strip()) + except IndexError: + pass if line.strip().find('zero') > -1: - try: zero = line.strip().replace(':','=').split("=")[1].strip() - except IndexError: pass - if line.strip().find('dp') > -1: - try: self.dps = int(line.strip().replace(':','=').split("=")[1].strip()) + zeros = [] + try: + zeros.append(line.strip().replace(':','=').split("=")[1].strip()) except IndexError: pass if line.strip().find('units') > -1: - try: self.units = line.strip().replace(':','=').split("=")[1].strip() - except IndexError: pass + try: + self.units = line.strip().replace(':','=').split("=")[1].strip() + except IndexError: + pass if line.strip().find('boltz') > -1: - try: self.boltz = line.strip().replace(':','=').split("=")[1].strip() - except IndexError: pass + try: + self.boltz = line.strip().replace(':','=').split("=")[1].strip() + except IndexError: + pass + for i in range(len(files)): + if len(files[i]) is 1: + files[i] = files[i][0] species = dict(zip(names, files)) - self.path, self.species = [], [] - self.spc_abs, self.e_abs, self.zpe_abs, self.h_abs, self.ts_abs, self.qhts_abs, self.g_abs, self.qhg_abs = [], [], [], [], [], [], [], [] - self.spc_zero, self.e_zero, self.zpe_zero, self.h_zero, self.ts_zero, self.qhts_zero, self.g_zero, self.qhg_zero = 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 - - zero_structures = zero.replace(' ','').split('+') - for structure in zero_structures: - try: - if not isinstance(species[structure], list): - if hasattr(thermo_data[species[structure]], "sp_energy"): self.spc_zero += thermo_data[species[structure]].sp_energy - self.e_zero += thermo_data[species[structure]].scf_energy - self.zpe_zero += thermo_data[species[structure]].zpe - self.h_zero += thermo_data[species[structure]].enthalpy - self.ts_zero += thermo_data[species[structure]].entropy - self.g_zero += thermo_data[species[structure]].gibbs_free_energy - self.qhts_zero += thermo_data[species[structure]].qh_entropy - self.qhg_zero += thermo_data[species[structure]].qh_gibbs_free_energy - else: - g_min, boltz_sum = sys.float_info.max, 0.0 - for conformer in species[structure]: - if thermo_data[conformer].qh_gibbs_free_energy <= g_min: g_min = thermo_data[conformer].qh_gibbs_free_energy - for conformer in species[structure]: - g_rel = thermo_data[conformer].qh_gibbs_free_energy - g_min - boltz_fac = math.exp(-g_rel*j_to_au/GAS_CONSTANT/options.temperature) - boltz_sum += boltz_fac - for conformer in species[structure]: - g_rel = thermo_data[conformer].qh_gibbs_free_energy - g_min - boltz_fac = math.exp(-g_rel*j_to_au/GAS_CONSTANT/options.temperature) - if hasattr(thermo_data[conformer], "sp_energy"): self.spc_zero += thermo_data[conformer].sp_energy * boltz_fac / boltz_sum - self.e_zero += thermo_data[conformer].scf_energy * boltz_fac / boltz_sum - self.zpe_zero += thermo_data[conformer].zpe * boltz_fac / boltz_sum - self.h_zero += thermo_data[conformer].enthalpy * boltz_fac / boltz_sum - self.ts_zero += thermo_data[conformer].entropy * boltz_fac / boltz_sum - self.g_zero += thermo_data[conformer].gibbs_free_energy * boltz_fac / boltz_sum - self.qhts_zero += thermo_data[conformer].qh_entropy * boltz_fac / boltz_sum - self.qhg_zero += thermo_data[conformer].qh_gibbs_free_energy * boltz_fac / boltz_sum - except KeyError: - log.Write(" Warning! Structure "+structure+' has not been defined correctly as energy-zero in '+file+'\n') - log.Write(" Make sure this structure matches one of the SPECIES defined in the same file\n") - sys.exit(" Please edit "+file+" and try again\n") - - with open(file) as f: data = f.readlines() + self.spc_abs, self.e_abs, self.zpe_abs, self.h_abs, self.qh_abs, self.s_abs, self.qs_abs, self.g_abs, self.qhg_abs, self.cosmo_qhg_abs = [], [], [], [], [], [], [], [], [], [] + self.spc_zero, self.e_zero, self.zpe_zero, self.h_zero, self.qh_zero, self.ts_zero, self.qhts_zero, self.g_zero, self.qhg_zero, self.cosmo_qhg_zero= [], [], [], [], [], [], [], [], [], [] + self.g_qhgvals, self.g_species_qhgzero, self.g_rel_val = [], [], [] + # Loop over .yaml file, grab energies, populate arrays and compute Boltzmann factors + with open(file) as f: + data = f.readlines() for i, line in enumerate(data): if line.strip().find('PES') > -1: - n = 0; foundalready = '' + n = 0 for j, line in enumerate(data[i+1:]): - if line.strip().startswith('#') == True: pass - elif len(line) < 2: pass - elif line.strip().startswith('---') == True: break - else: + if line.strip().startswith('#') == True: + pass + elif len(line) <= 2: + pass + elif line.strip().startswith('---') == True: + break + elif line.strip() != '': try: - self.species.append([]); self.e_abs.append([]); self.spc_abs.append([]); self.zpe_abs.append([]); self.h_abs.append([]); self.ts_abs.append([]); self.g_abs.append([]); self.qhts_abs.append([]); self.qhg_abs.append([]) + self.e_zero.append([]); self.spc_zero.append([]); self.zpe_zero.append([]); self.h_zero.append([]); self.qh_zero.append([]) + self.ts_zero.append([]); self.qhts_zero.append([]); self.g_zero.append([]); self.qhg_zero.append([]); self.cosmo_qhg_zero.append([]) + min_conf = False + spc_zero, e_zero, zpe_zero, h_zero, qh_zero, s_zero, qs_zero, g_zero, qhg_zero = 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 + h_conf, h_tot, s_conf, s_tot, qh_conf, qh_tot, qs_conf, qs_tot, cosmo_qhg_zero = 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 + zero_structures = zeros[n].replace(' ','').split('+') + # Routine for 'zero' values + for structure in zero_structures: + try: + if not isinstance(species[structure], list): + if hasattr(thermo_data[species[structure]], "sp_energy"): + spc_zero += thermo_data[species[structure]].sp_energy + e_zero += thermo_data[species[structure]].scf_energy + zpe_zero += thermo_data[species[structure]].zpe + h_zero += thermo_data[species[structure]].enthalpy + qh_zero += thermo_data[species[structure]].qh_enthalpy + s_zero += thermo_data[species[structure]].entropy + qs_zero += thermo_data[species[structure]].qh_entropy + g_zero += thermo_data[species[structure]].gibbs_free_energy + qhg_zero += thermo_data[species[structure]].qh_gibbs_free_energy + cosmo_qhg_zero += thermo_data[species[structure]].cosmo_qhg + else: # If we have a list of different kinds of structures: loop over conformers + g_min, boltz_sum = sys.float_info.max, 0.0 + for conformer in species[structure]: # Find minimum G, along with associated enthalpy and entropy + if cosmo: + if thermo_data[conformer].cosmo_qhg <= g_min: + min_conf = thermo_data[conformer] + g_min = thermo_data[conformer].cosmo_qhg + else: + if thermo_data[conformer].qh_gibbs_free_energy <= g_min: + min_conf = thermo_data[conformer] + g_min = thermo_data[conformer].qh_gibbs_free_energy + for conformer in species[structure]: # Get a Boltzmann sum for conformers + if cosmo: + g_rel = thermo_data[conformer].cosmo_qhg - g_min + else: + g_rel = thermo_data[conformer].qh_gibbs_free_energy - g_min + boltz_fac = math.exp(-g_rel*J_TO_AU/GAS_CONSTANT/temperature) + boltz_sum += boltz_fac + for conformer in species[structure]: # Calculate relative data based on Gmin and the Boltzmann sum + if cosmo: + g_rel = thermo_data[conformer].cosmo_qhg - g_min + else: + g_rel = thermo_data[conformer].qh_gibbs_free_energy - g_min + boltz_fac = math.exp(-g_rel*J_TO_AU/GAS_CONSTANT/temperature) + boltz_prob = boltz_fac / boltz_sum + if hasattr(thermo_data[conformer], "sp_energy") and thermo_data[conformer].sp_energy is not '!': + spc_zero += thermo_data[conformer].sp_energy * boltz_prob + if hasattr(thermo_data[conformer], "sp_energy") and thermo_data[conformer].sp_energy is '!': + sys.exit("Not all files contain a SPC value, relative values will not be calculated.") + e_zero += thermo_data[conformer].scf_energy * boltz_prob + zpe_zero += thermo_data[conformer].zpe * boltz_prob + if gconf: # Default calculate gconf correction for conformers + h_conf += thermo_data[conformer].enthalpy * boltz_prob + s_conf += thermo_data[conformer].entropy * boltz_prob + s_conf += -GAS_CONSTANT / J_TO_AU * boltz_prob * math.log(boltz_prob) + + qh_conf += thermo_data[conformer].qh_enthalpy * boltz_prob + qs_conf += thermo_data[conformer].qh_entropy * boltz_prob + qs_conf += -GAS_CONSTANT / J_TO_AU * boltz_prob * math.log(boltz_prob) + else: + h_zero += thermo_data[conformer].enthalpy * boltz_prob + s_zero += thermo_data[conformer].entropy * boltz_prob + g_zero += thermo_data[conformer].gibbs_free_energy * boltz_prob + + qh_zero += thermo_data[conformer].qh_enthalpy * boltz_prob + qs_zero += thermo_data[conformer].qh_entropy * boltz_prob + qhg_zero += thermo_data[conformer].qh_gibbs_free_energy * boltz_prob + cosmo_qhg_zero += thermo_data[conformer].cosmo_qhg * boltz_prob + + if gconf: + h_adj = h_conf - min_conf.enthalpy + h_tot = min_conf.enthalpy + h_adj + s_adj = s_conf - min_conf.entropy + s_tot = min_conf.entropy + s_adj + g_corr = h_tot - temperature * s_tot + qh_adj = qh_conf - min_conf.qh_enthalpy + qh_tot = min_conf.qh_enthalpy + qh_adj + qs_adj = qs_conf - min_conf.qh_entropy + qs_tot = min_conf.qh_entropy + qs_adj + if QH: + qg_corr = qh_tot - temperature * qs_tot + else: + qg_corr = h_tot - temperature * qs_tot + except KeyError: + log.Write(" Warning! Structure "+structure+' has not been defined correctly as energy-zero in '+file+'\n') + log.Write(" Make sure this structure matches one of the SPECIES defined in the same file\n") + sys.exit(" Please edit "+file+" and try again\n") + # Set zero vals here + conformers, single_structure, mix = False,False,False + for structure in zero_structures: + if not isinstance(species[structure], list): + single_structure = True + else: + conformers = True + if conformers and single_structure: + mix = True + if gconf and min_conf is not False: + if mix: + h_mix = h_tot+h_zero + s_mix = s_tot+s_zero + g_mix = g_corr+g_zero + qh_mix = qh_tot+qh_zero + qs_mix = qs_tot+qs_zero + qg_mix = qg_corr+qhg_zero + cosmo_qhg_mix = qg_corr+cosmo_qhg_zero + self.h_zero[n].append(h_mix) + self.ts_zero[n].append(s_mix) + self.g_zero[n].append(g_mix) + self.qh_zero[n].append(qh_mix) + self.qhts_zero[n].append(qs_mix) + self.qhg_zero[n].append(qg_mix) + self.cosmo_qhg_zero[n].append(cosmo_qhg_mix) + elif conformers: + self.h_zero[n].append(h_tot) + self.ts_zero[n].append(s_tot) + self.g_zero[n].append(g_corr) + self.qh_zero[n].append(qh_tot) + self.qhts_zero[n].append(qs_tot) + self.qhg_zero[n].append(qg_corr) + self.cosmo_qhg_zero[n].append(qg_corr) + else: + self.h_zero[n].append(h_zero) + self.ts_zero[n].append(s_zero) + self.g_zero[n].append(g_zero) + + self.qh_zero[n].append(qh_zero) + self.qhts_zero[n].append(qs_zero) + self.qhg_zero[n].append(qhg_zero) + self.cosmo_qhg_zero[n].append(cosmo_qhg_zero) + + self.spc_zero[n].append(spc_zero) + self.e_zero[n].append(e_zero) + self.zpe_zero[n].append(zpe_zero) + + self.species.append([]); self.e_abs.append([]); self.spc_abs.append([]); self.zpe_abs.append([]); self.h_abs.append([]) + self.qh_abs.append([]); self.s_abs.append([]); self.g_abs.append([]); self.qs_abs.append([]); self.qhg_abs.append([]); self.cosmo_qhg_abs.append([]) + self.g_qhgvals.append([]); self.g_species_qhgzero.append([]); self.g_rel_val.append([]) # graphing + pathway, pes = line.strip().replace(':','=').split("=") pes = pes.strip() points = [entry.strip() for entry in pes.lstrip('[').rstrip(']').split(',')] self.path.append(pathway.strip()) - for point in points: + # Obtain relative values for each species + for i, point in enumerate(points): if point != '': + # Create values to populate point_structures = point.replace(' ','').split('+') - e_abs, spc_abs, zpe_abs, h_abs, ts_abs, g_abs, qhts_abs, qhg_abs = 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 + e_abs, spc_abs, zpe_abs, h_abs, qh_abs, s_abs, g_abs, qs_abs, qhg_abs, cosmo_qhg_abs = 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 + qh_conf, qh_tot, qs_conf, qs_tot, h_conf, h_tot, s_conf, s_tot, g_corr, qg_corr = 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 + min_conf = False + rel_val = 0.0 + self.g_qhgvals[n].append([]) + self.g_species_qhgzero[n].append([]) try: - for structure in point_structures: - if not isinstance(species[structure], list): + for j,structure in enumerate(point_structures): # Loop over structures, structures are species specified + zero_conf = 0.0 + self.g_qhgvals[n][i].append([]) + if not isinstance(species[structure], list): # Only one conf in structures e_abs += thermo_data[species[structure]].scf_energy - if hasattr(thermo_data[species[structure]], "sp_energy"): spc_abs += thermo_data[species[structure]].sp_energy + if hasattr(thermo_data[species[structure]], "sp_energy"): + spc_abs += thermo_data[species[structure]].sp_energy zpe_abs += thermo_data[species[structure]].zpe h_abs += thermo_data[species[structure]].enthalpy - ts_abs += thermo_data[species[structure]].entropy + qh_abs += thermo_data[species[structure]].qh_enthalpy + s_abs += thermo_data[species[structure]].entropy g_abs += thermo_data[species[structure]].gibbs_free_energy - qhts_abs += thermo_data[species[structure]].qh_entropy + qs_abs += thermo_data[species[structure]].qh_entropy qhg_abs += thermo_data[species[structure]].qh_gibbs_free_energy - else: + cosmo_qhg_abs += thermo_data[species[structure]].cosmo_qhg + zero_conf += thermo_data[species[structure]].qh_gibbs_free_energy + self.g_qhgvals[n][i][j].append(thermo_data[species[structure]].qh_gibbs_free_energy) + rel_val += thermo_data[species[structure]].qh_gibbs_free_energy + else: # If we have a list of different kinds of structures: loop over conformers g_min, boltz_sum = sys.float_info.max, 0.0 - for conformer in species[structure]: - if thermo_data[conformer].qh_gibbs_free_energy <= g_min: g_min = thermo_data[conformer].qh_gibbs_free_energy - for conformer in species[structure]: - g_rel = thermo_data[conformer].qh_gibbs_free_energy - g_min - boltz_fac = math.exp(-g_rel*j_to_au/GAS_CONSTANT/options.temperature) + for conformer in species[structure]: # Find minimum G, along with associated enthalpy and entropy + if cosmo: + if thermo_data[conformer].cosmo_qhg <= g_min: + min_conf = thermo_data[conformer] + g_min = thermo_data[conformer].cosmo_qhg + else: + if thermo_data[conformer].qh_gibbs_free_energy <= g_min: + min_conf = thermo_data[conformer] + g_min = thermo_data[conformer].qh_gibbs_free_energy + for conformer in species[structure]: # Get a Boltzmann sum for conformers + if cosmo: + g_rel = thermo_data[conformer].cosmo_qhg - g_min + else: + g_rel = thermo_data[conformer].qh_gibbs_free_energy - g_min + boltz_fac = math.exp(-g_rel*J_TO_AU/GAS_CONSTANT/temperature) boltz_sum += boltz_fac - for conformer in species[structure]: - g_rel = thermo_data[conformer].qh_gibbs_free_energy - g_min - boltz_fac = math.exp(-g_rel*j_to_au/GAS_CONSTANT/options.temperature) - e_abs += thermo_data[conformer].scf_energy * boltz_fac / boltz_sum - if hasattr(thermo_data[conformer], "sp_energy"): spc_abs += thermo_data[conformer].sp_energy * boltz_fac / boltz_sum - zpe_abs += thermo_data[conformer].zpe * boltz_fac / boltz_sum - h_abs += thermo_data[conformer].enthalpy * boltz_fac / boltz_sum - ts_abs += thermo_data[conformer].entropy * boltz_fac / boltz_sum - g_abs += thermo_data[conformer].gibbs_free_energy * boltz_fac / boltz_sum - qhts_abs += thermo_data[conformer].qh_entropy * boltz_fac / boltz_sum - qhg_abs += thermo_data[conformer].qh_gibbs_free_energy * boltz_fac / boltz_sum + for conformer in species[structure]: # Calculate relative data based on Gmin and the Boltzmann sum + if cosmo: + g_rel = thermo_data[conformer].cosmo_qhg - g_min + else: + g_rel = thermo_data[conformer].qh_gibbs_free_energy - g_min + boltz_fac = math.exp(-g_rel*J_TO_AU/GAS_CONSTANT/temperature) + boltz_prob = boltz_fac / boltz_sum + if hasattr(thermo_data[conformer], "sp_energy") and thermo_data[conformer].sp_energy is not '!': + spc_abs += thermo_data[conformer].sp_energy * boltz_prob + if hasattr(thermo_data[conformer], "sp_energy") and thermo_data[conformer].sp_energy is '!': + sys.exit("\n Not all files contain a SPC value, relative values will not be calculated.\n") + e_abs += thermo_data[conformer].scf_energy * boltz_prob + zpe_abs += thermo_data[conformer].zpe * boltz_prob + if cosmo: + zero_conf += thermo_data[conformer].cosmo_qhg * boltz_prob + rel_val += thermo_data[conformer].cosmo_qhg * boltz_prob + else: + zero_conf += thermo_data[conformer].qh_gibbs_free_energy * boltz_prob + rel_val += thermo_data[conformer].qh_gibbs_free_energy * boltz_prob + if gconf: # Default calculate gconf correction for conformers + h_conf += thermo_data[conformer].enthalpy * boltz_prob + s_conf += thermo_data[conformer].entropy * boltz_prob + s_conf += -GAS_CONSTANT / J_TO_AU * boltz_prob * math.log(boltz_prob) + + qh_conf += thermo_data[conformer].qh_enthalpy * boltz_prob + qs_conf += thermo_data[conformer].qh_entropy * boltz_prob + qs_conf += -GAS_CONSTANT / J_TO_AU * boltz_prob * math.log(boltz_prob) + else: + h_abs += thermo_data[conformer].enthalpy * boltz_prob + s_abs += thermo_data[conformer].entropy * boltz_prob + g_abs += thermo_data[conformer].gibbs_free_energy * boltz_prob + + qh_abs += thermo_data[conformer].qh_enthalpy * boltz_prob + qs_abs += thermo_data[conformer].qh_entropy * boltz_prob + qhg_abs += thermo_data[conformer].qh_gibbs_free_energy * boltz_prob + cosmo_qhg_abs += thermo_data[conformer].cosmo_qhg * boltz_prob + if cosmo: + self.g_qhgvals[n][i][j].append(thermo_data[conformer].cosmo_qhg) + else: + self.g_qhgvals[n][i][j].append(thermo_data[conformer].qh_gibbs_free_energy) + if gconf: + h_adj = h_conf - min_conf.enthalpy + h_tot = min_conf.enthalpy + h_adj + s_adj = s_conf - min_conf.entropy + s_tot = min_conf.entropy + s_adj + g_corr = h_tot - temperature * s_tot + qh_adj = qh_conf - min_conf.qh_enthalpy + qh_tot = min_conf.qh_enthalpy + qh_adj + qs_adj = qs_conf - min_conf.qh_entropy + qs_tot = min_conf.qh_entropy + qs_adj + if QH: + qg_corr = qh_tot - temperature * qs_tot + else: + qg_corr = h_tot - temperature * qs_tot + self.g_species_qhgzero[n][i].append(zero_conf) # Raw data for graphing except KeyError: log.Write(" Warning! Structure "+structure+' has not been defined correctly in '+file+'\n') sys.exit(" Please edit "+file+" and try again\n") + self.species[n].append(point); self.e_abs[n].append(e_abs); self.spc_abs[n].append(spc_abs); self.zpe_abs[n].append(zpe_abs) + conformers, single_structure, mix = False,False,False + self.g_rel_val[n].append(rel_val) + for structure in point_structures: + if not isinstance(species[structure], list): + single_structure = True + else: + conformers = True + if conformers and single_structure: + mix = True + if gconf and min_conf is not False: + if mix: + h_mix = h_tot+h_abs + s_mix = s_tot+s_abs + g_mix = g_corr+g_abs + qh_mix = qh_tot+qh_abs + qs_mix = qs_tot+qs_abs + qg_mix = qg_corr+qhg_abs + cosmo_qhg_mix = qg_corr+cosmo_qhg_zero + self.h_abs[n].append(h_mix) + self.s_abs[n].append(s_mix) + self.g_abs[n].append(g_mix) + self.qh_abs[n].append(qh_mix) + self.qs_abs[n].append(qs_mix) + self.qhg_abs[n].append(qg_mix) + self.cosmo_qhg_abs[n].append(cosmo_qhg_mix) + elif conformers: + self.h_abs[n].append(h_tot) + self.s_abs[n].append(s_tot) + self.g_abs[n].append(g_corr) + self.qh_abs[n].append(qh_tot) + self.qs_abs[n].append(qs_tot) + self.qhg_abs[n].append(qg_corr) + self.cosmo_qhg_abs[n].append(qg_corr) + else: + self.h_abs[n].append(h_abs) + self.s_abs[n].append(s_abs) + self.g_abs[n].append(g_abs) + + self.qh_abs[n].append(qh_abs) + self.qs_abs[n].append(qs_abs) + self.qhg_abs[n].append(qhg_abs) + self.cosmo_qhg_abs[n].append(cosmo_qhg_abs) + else: + self.species[n].append('none') + self.e_abs[n].append(float('nan')) - self.species[n].append(point); self.e_abs[n].append(e_abs); self.spc_abs[n].append(spc_abs); self.zpe_abs[n].append(zpe_abs); self.h_abs[n].append(h_abs); self.ts_abs[n].append(ts_abs); self.g_abs[n].append(g_abs); self.qhts_abs[n].append(qhts_abs); self.qhg_abs[n].append(qhg_abs) - else: self.species[n].append('none'); self.e_abs[n].append(np.nan) n = n + 1 - except IndexError: pass + except IndexError: + pass -#Read molecule data from a compchem output file +# Read molecule data from a compchem output file +# Currently supports Gaussian and ORCA output types class getoutData: def __init__(self, file): - with open(file) as f: data = f.readlines() + with open(file) as f: + data = f.readlines() program = 'none' for line in data: - if line.find("Gaussian") > -1: program = "Gaussian"; break + if "Gaussian" in line: + program = "Gaussian" + break + if "* O R C A *" in line: + program = "Orca" + break + + def getFREQS(self, outlines, natoms, format): + self.FREQS = []; self.REDMASS = []; self.FORCECONST = []; self.NORMALMODE = [] + freqs_so_far = 0 + if format == "Gaussian": + for i in range(0,len(outlines)): + if outlines[i].find(" Frequencies -- ") > -1: + + nfreqs = len(outlines[i].split()) + for j in range(2, nfreqs): + self.FREQS.append(float(outlines[i].split()[j])) + self.NORMALMODE.append([]) + for j in range(3, nfreqs+1): self.REDMASS.append(float(outlines[i+1].split()[j])) + for j in range(3, nfreqs+1): self.FORCECONST.append(float(outlines[i+2].split()[j])) + + for j in range(0,natoms): + for k in range(0, nfreqs-2): + self.NORMALMODE[(freqs_so_far + k)].append([float(outlines[i+5+j].split()[3*k+2]), float(outlines[i+5+j].split()[3*k+3]), float(outlines[i+5+j].split()[3*k+4])]) + freqs_so_far = freqs_so_far + nfreqs - 2 def getATOMTYPES(self, outlines, program): if program == "Gaussian": for i, line in enumerate(outlines): - if line.find("Input orientation") >-1 or line.find("Standard orientation") > -1: - self.ATOMTYPES, self.CARTESIANS, self.ATOMICTYPES, carts = [], [], [], outlines[i+5:] + if "Input orientation" in line or "Standard orientation" in line: + self.ATOMNUMS, self.ATOMTYPES, self.CARTESIANS, self.ATOMICTYPES, carts = [], [], [], [], outlines[i+5:] for j, line in enumerate(carts): - if line.find("-------") > -1: break + if "-------" in line : + break + self.ATOMNUMS.append(int(line.split()[1])) self.ATOMTYPES.append(elementID(int(line.split()[1]))) self.ATOMICTYPES.append(int(line.split()[2])) - if len(line.split()) > 5: self.CARTESIANS.append([float(line.split()[3]),float(line.split()[4]),float(line.split()[5])]) - else: self.CARTESIANS.append([float(line.split()[2]),float(line.split()[3]),float(line.split()[4])]) + if len(line.split()) > 5: + self.CARTESIANS.append([float(line.split()[3]),float(line.split()[4]),float(line.split()[5])]) + else: + self.CARTESIANS.append([float(line.split()[2]),float(line.split()[3]),float(line.split()[4])]) + if program == "Orca": + for i, line in enumerate(outlines): + if "*" in line and ">" in line and "xyz" in line: + self.ATOMNUMS, self.ATOMTYPES, self.CARTESIANS, carts = [], [], [], outlines[i+1:] + for j, line in enumerate(carts): + if ">" in line and "*" in line: + break + if len(line.split()) > 5: + self.CARTESIANS.append([float(line.split()[3]),float(line.split()[4]),float(line.split()[5])]) + self.ATOMTYPES.append(line.split()[2]) + self.ATOMNUMS.append(elementID(line.split()[2],num=True)) + else: + self.CARTESIANS.append([float(line.split()[2]),float(line.split()[3]),float(line.split()[4])]) + self.ATOMTYPES.append(line.split()[1]) + self.ATOMNUMS.append(elementID(line.split()[1],num=True)) getATOMTYPES(self, data, program) + natoms = len(self.ATOMTYPES) + try: getFREQS(self, data, natoms, program) + except: pass + + # Convert coordinates to string that can be used by the symmetry.c program + def coords_string(self): + xyzstring = str(len(self.ATOMNUMS))+'\n' + for atom,xyz in zip(self.ATOMNUMS, self.CARTESIANS): + xyzstring += "{0} {1:.6f} {2:.6f} {3:.6f}\n".format(atom, *xyz) + return xyzstring + + # Obtain molecule connectivity to be used for internal symmetry determination + def get_connectivity(self): + connectivity = [] + tolerance = 0.2 + + for i,ai in enumerate(self.ATOMTYPES): + row = [] + for j,aj in enumerate(self.ATOMTYPES): + if i==j: + continue + cutoff = RADII[ai] + RADII[aj] + tolerance + distance = np.linalg.norm(np.array(self.CARTESIANS[i])-np.array(self.CARTESIANS[j])) + if distance < cutoff: + row.append(j) + connectivity.append(row) + self.connectivity = connectivity + +# Scatter points that may overlap when graphing +def jitter(datasets, color, ax, nx,marker,edgecol='black'): + import numpy as np + for i, p in enumerate(datasets): + y = [p] + x = np.random.normal(nx, 0.015, size=len(y)) + ax.plot(x, y, alpha=0.5, markersize=7, color=color,marker=marker, markeredgecolor=edgecol, + markeredgewidth=1, linestyle='None') + +# Graph a reaction profile +def graph_reaction_profile(graph_data,log,options,plt): + import matplotlib.path as mpath + import matplotlib.patches as mpatches + + log.Write("\n Graphing Reaction Profile\n") + data = {} + # Get PES data + for i, path in enumerate(graph_data.path): + g_data = [] + zero_val = graph_data.qhg_zero[i][0] + for j, e_abs in enumerate(graph_data.e_abs[i]): + species = graph_data.qhg_abs[i][j] + relative = species-zero_val + if graph_data.units == 'kJ/mol': + formatted_g = J_TO_AU / 1000.0 * relative + else: + formatted_g = KCAL_TO_AU * relative # Defaults to kcal/mol + g_data.append(formatted_g) + data[path]=g_data + + # Grab any additional formatting for graph + with open(options.graph) as f: + yaml= f.readlines() + ylim,color,show_conf, show_gconf, show_title = None,None,True,False,True + label_point, label_xaxis, dpi, dec, legend, colors, gridlines,title = True, True, False, 2, True, None,False,None + for i, line in enumerate(yaml): + if line.strip().find('FORMAT') > -1: + for j, line in enumerate(yaml[i+1:]): + if line.strip().find('ylim') > -1: + try: + ylim = line.strip().replace(':','=').split("=")[1].replace(' ','').strip().split(',') + except IndexError: + pass + if line.strip().find('color') > -1: + try: + colors = line.strip().replace(':','=').split("=")[1].replace(' ','').strip().split(',') + except IndexError: + pass + if line.strip().find('title') > -1: + try: + title_input = line.strip().replace(':','=').split("=")[1].strip().split(',')[0] + if title_input == 'false' or title_input == 'False': + show_title = False + else: + title = title_input + except IndexError: + pass + if line.strip().find('dec') > -1: + try: + dec = int(line.strip().replace(':','=').split("=")[1].strip().split(',')[0]) + except IndexError: + pass + if line.strip().find('pointlabel') > -1: + try: + label_input = line.strip().replace(':','=').split("=")[1].strip().split(',')[0].lower() + if label_input == 'false': + label_point = False + except IndexError: + pass + if line.strip().find('show_conformers') > -1: + try: + conformers = line.strip().replace(':','=').split("=")[1].strip().split(',')[0].lower() + if conformers == 'false': + show_conf = False + except IndexError: + pass + if line.strip().find('show_gconf') > -1: + try: + gconf_input = line.strip().replace(':','=').split("=")[1].strip().split(',')[0].lower() + if gconf_input == 'true': + show_gconf = True + except IndexError: + pass + if line.strip().find('xlabel') > -1: + try: + label_input = line.strip().replace(':','=').split("=")[1].strip().split(',')[0].lower() + if label_input == 'false': + label_xaxis = False + except IndexError: + pass + if line.strip().find('dpi') > -1: + try: + dpi = int(line.strip().replace(':','=').split("=")[1].strip().split(',')[0]) + except IndexError: + pass + if line.strip().find('legend') > -1: + try: + legend_input = line.strip().replace(':','=').split("=")[1].strip().split(',')[0].lower() + if legend_input == 'false': + legend = False + except IndexError: + pass + if line.strip().find('gridlines') > -1: + try: + gridline_input = line.strip().replace(':','=').split("=")[1].strip().split(',')[0].lower() + if gridline_input == 'true': + gridlines = True + except IndexError: + pass + # Do some graphing + Path = mpath.Path + fig, ax = plt.subplots() + for i, path in enumerate(graph_data.path): + for j in range(len(data[path])-1): + if colors is not None: + if len(colors) > 1: + color = colors[i] + else: + color = colors[0] + else: + color = 'k' + colors = ['k'] + if j == 0: + path_patch = mpatches.PathPatch( + Path([(j, data[path][j]), (j+0.5,data[path][j]), (j+0.5,data[path][j+1]), (j+1,data[path][j+1])], + [Path.MOVETO, Path.CURVE4, Path.CURVE4, Path.CURVE4]), + label=path,fc="none", transform=ax.transData,color=color) + else: + path_patch = mpatches.PathPatch( + Path([(j, data[path][j]), (j+0.5,data[path][j]), (j+0.5,data[path][j+1]), (j+1,data[path][j+1])], + [Path.MOVETO, Path.CURVE4, Path.CURVE4, Path.CURVE4]), + fc="none", transform=ax.transData,color=color) + ax.add_patch(path_patch) + plt.hlines(data[path][j],j-0.15,j+0.15) + plt.hlines(data[path][-1],len(data[path])-1.15,len(data[path])-0.85) + + if show_conf: + markers = ['o','s','x','P','D'] + for i in range(len(graph_data.g_qhgvals)): # i = reaction pathways + for j in range(len(graph_data.g_qhgvals[i])): # j = reaction steps + for k in range(len(graph_data.g_qhgvals[i][j])): # k = species + zero_val = graph_data.g_species_qhgzero[i][j][k] + points = graph_data.g_qhgvals[i][j][k] + points[:] = [((x-zero_val) + (graph_data.qhg_abs[i][j]-graph_data.qhg_zero[i][0])+ (graph_data.g_rel_val[i][j]-graph_data.qhg_abs[i][j])) * KCAL_TO_AU for x in points] + if len(colors)>1: + jitter(points,colors[i],ax,j,markers[k]) + else: + jitter(points,color,ax,j,markers[k]) + if show_gconf: + plt.hlines( (graph_data.g_rel_val[i][j]-graph_data.qhg_zero[i][0]) * KCAL_TO_AU,j-0.15,j+0.15,linestyles='dashed') + + # Annotate points with energy level + if label_point: + for i, path in enumerate(graph_data.path): + for i, point in enumerate(data[path]): + if dec is 1: + ax.annotate("{:.1f}".format(point),(i,point-fig.get_figheight()*fig.dpi*0.025),horizontalalignment='center') + else: + ax.annotate("{:.2f}".format(point),(i,point-fig.get_figheight()*fig.dpi*0.025),horizontalalignment='center') + if ylim is not None: + ax.set_ylim(float(ylim[0]),float(ylim[1])) + if show_title: + if title is not None: + ax.set_title(title) + else: + ax.set_title("Reaction Profile") + ax.set_ylabel(r"$G_{rel}$ (kcal / mol)") + plt.minorticks_on() + ax.tick_params(axis='x', which='minor', bottom=False) + ax.tick_params(which='minor',labelright=True,right=True) + ax.tick_params(labelright=True,right=True) + if gridlines: + ax.yaxis.grid(linestyle='--', linewidth=0.5) + ax.xaxis.grid(linewidth=0) + ax_label = [] + xaxis_text=[] + newax_text_list=[] + for i, path in enumerate(graph_data.path): + newax_text = [] + ax_label.append(path) + for j, e_abs in enumerate(graph_data.e_abs[i]): + if i is 0: + xaxis_text.append(graph_data.species[i][j]) + else: + newax_text.append(graph_data.species[i][j]) + newax_text_list.append(newax_text) + # Label rxn steps + if label_xaxis: + if colors is not None: + plt.xticks(range(len(xaxis_text)),xaxis_text,color=colors[0]) + else: + plt.xticks(range(len(xaxis_text)),xaxis_text,color='k') + locs,labels = plt.xticks() + newax = [] + for i in range(len(ax_label)): + if i > 0: + y = ax.twiny() + newax.append(y) + for i in range(len(newax)): + newax[i].set_xticks(locs) + newax[i].set_xlim(ax.get_xlim()) + if len(colors) > 1: + newax[i].tick_params(axis='x',colors=colors[i+1]) + else: + newax[i].tick_params(axis='x',colors='k') + newax[i].set_xticklabels(newax_text_list[i+1]) + newax[i].xaxis.set_ticks_position('bottom') + newax[i].xaxis.set_label_position('bottom') + newax[i].xaxis.set_ticks_position('none') + newax[i].spines['bottom'].set_position(('outward', 15*(i+1))) + newax[i].spines['bottom'].set_visible(False) + else: + plt.xticks(range(len(xaxis_text))) + ax.xaxis.set_ticklabels([]) + if legend: + plt.legend() + if dpi is not False: + plt.savefig('Rxn_profile_'+options.graph.split('.')[0]+'.png', dpi=dpi) + plt.show() -# Read gaussian output for a single point energy -def sp_energy(file): - spe, program, data = 'none', 'none', [] - - if os.path.exists(os.path.splitext(file)[0]+'.log'): - with open(os.path.splitext(file)[0]+'.log') as f: data = f.readlines() - elif os.path.exists(os.path.splitext(file)[0]+'.out'): - with open(os.path.splitext(file)[0]+'.out') as f: data = f.readlines() - else: - raise ValueError("File {} does not exist".format(file)) - - for line in data: - if line.find("Gaussian") > -1: program = "Gaussian"; break - if line.find("* O R C A *") > -1: program = "Orca"; break - - for line in data: - if program == "Gaussian": - if line.strip().startswith('SCF Done:'): spe = float(line.strip().split()[4]) - if line.strip().startswith('Counterpoise corrected energy'): spe = float(line.strip().split()[4]) - # For MP2 calculations replace with EUMP2 - if line.strip().find('EUMP2 =') > -1: spe = float((line.strip().split()[5]).replace('D', 'E')) - # For ONIOM calculations use the extrapolated value rather than SCF value - if line.strip().find("ONIOM: extrapolated energy") > -1: spe = (float(line.strip().split()[4])) - # For Semi-empirical or Molecular Mechanics calculations - if line.strip().find("Energy= ") > -1 and line.strip().find("Predicted")==-1 and line.strip().find("Thermal")==-1: spe = (float(line.strip().split()[1])) - if program == "Orca": - if line.strip().startswith('FINAL SINGLE POINT ENERGY'): spe = float(line.strip().split()[4]) - return spe +# Read solvation free energies from a COSMO-RS dat file +def COSMORSout(datfile, names, interval=False): + GSOLV = {} + if os.path.exists(datfile): + with open(datfile) as f: + data = f.readlines() + else: + raise ValueError("File {} does not exist".format(datfile)) + + temp = 0 + t_interval = [] + gsolv_dicts = [] + found = False + oldtemp = 0 + GSOLV_temp = {} + if interval: + for i, line in enumerate(data): + for name in names: + if line.find('('+name.split('.')[0]+')') > -1 and line.find('Compound') > -1: + if data[i-5].find('Temperature') > -1: + temp = data[i-5].split()[2] + if float(temp) > float(interval[0]) and float(temp) < float(interval[1]): + if float(temp) not in t_interval: + t_interval.append(float(temp)) + if data[i+10].find('Gibbs') > -1: + gsolv = float(data[i+10].split()[6].strip()) / KCAL_TO_AU + GSOLV_temp[name] = gsolv + + found = True + if found: + if oldtemp is 0: + oldtemp = temp + if temp is not oldtemp: + gsolv_dicts.append(GSOLV) # Store dict at one temp + GSOLV={} # Clear GSOLV + GSOLV.update(GSOLV_temp) # Grab the first one for the new temp + oldtemp = temp + GSOLV.update(GSOLV_temp) + GSOLV_temp = {} + found = False + gsolv_dicts.append(GSOLV) # Grab last dict + else: + for i, line in enumerate(data): + for name in names: + if line.find('('+name.split('.')[0]+')') > -1 and line.find('Compound') > -1: + if data[i+11].find('Gibbs') > -1: + gsolv = float(data[i+11].split()[6].strip()) / KCAL_TO_AU + GSOLV[name] = gsolv + + if interval: + return t_interval,gsolv_dicts + else: + return GSOLV + +# Read Gaussian output and obtain single point energy, program type, +# program version, solvation_model, charge, empirical_dispersion, multiplicity +def parse_data(file): + spe, program, data, version_program, solvation_model, keyword_line, a, charge, multiplicity= 'none', 'none', [], '', '', '', 0, None, None + + if os.path.exists(os.path.splitext(file)[0]+'.log'): + with open(os.path.splitext(file)[0]+'.log') as f: + data = f.readlines() + elif os.path.exists(os.path.splitext(file)[0]+'.out'): + with open(os.path.splitext(file)[0]+'.out') as f: + data = f.readlines() + else: + raise ValueError("File {} does not exist".format(file)) + + for line in data: + if "Gaussian" in line: + program = "Gaussian" + break + if "* O R C A *" in line: + program = "Orca" + break + repeated_link1 = 0 + for line in data: + if program == "Gaussian": + if line.strip().startswith('SCF Done:'): + spe = float(line.strip().split()[4]) + if line.strip().startswith('Counterpoise corrected energy'): + spe = float(line.strip().split()[4]) + # For MP2 calculations replace with EUMP2 + if 'EUMP2 =' in line.strip(): + spe = float((line.strip().split()[5]).replace('D', 'E')) + # For ONIOM calculations use the extrapolated value rather than SCF value + if "ONIOM: extrapolated energy" in line.strip(): + spe = (float(line.strip().split()[4])) + # For Semi-empirical or Molecular Mechanics calculations + if "Energy= " in line.strip() and "Predicted" not in line.strip() and "Thermal" not in line.strip(): + spe = (float(line.strip().split()[1])) + if "Gaussian" in line and "Revision" in line and repeated_link1 == 0: + for i in range(len(line.strip(",").split(","))-1): + line.strip(",").split(",")[i] + version_program += line.strip(",").split(",")[i] + repeated_link1 = 1 + version_program = version_program[1:] + if "Charge" in line.strip() and "Multiplicity" in line.strip(): + charge = line.strip("=").split()[2] + multiplicity = line.strip('=').split()[5] + if program == "Orca": + if line.strip().startswith('FINAL SINGLE POINT ENERGY'): + spe = float(line.strip().split()[4]) + if 'Program Version' in line.strip(): + version_program = "ORCA version " + line.split()[2] + if "Total Charge" in line.strip() and "...." in line.strip(): + charge = int(line.strip("=").split()[-1]) + if "Multiplicity" in line.strip() and "...." in line.strip(): + multiplicity = int(line.strip("=").split()[-1]) + + # Solvation model and empirical dispersion detection + if 'Gaussian' in version_program.strip(): + for i, line in enumerate(data): + if '#' in line.strip() and a == 0: + for j, line in enumerate(data[i:i+10]): + if '--' in line.strip(): + a = a + 1 + break + if a != 0: + break + else: + for k in range(len(line.strip().split("\n"))): + line.strip().split("\n")[k] + keyword_line += line.strip().split("\n")[k] + keyword_line = keyword_line.lower() + if 'scrf' not in keyword_line.strip(): + solvation_model = "gas phase" + else: + start_scrf = keyword_line.strip().find('scrf') + 4 + if '(' in keyword_line[start_scrf:start_scrf+4]: + start_scrf += keyword_line[start_scrf:start_scrf+4].find('(') + 1 + end_scrf = keyword_line.find(")",start_scrf) + solvation_model = "scrf=(" + ','.join(sorted(keyword_line[start_scrf:end_scrf].lower().split(',')))+')' + else: + if ' = ' in keyword_line[start_scrf:start_scrf+4]: + start_scrf += keyword_line[start_scrf:start_scrf+4].find(' = ') + 3 + elif ' =' in keyword_line[start_scrf:start_scrf+4]: + start_scrf += keyword_line[start_scrf:start_scrf+4].find(' =') + 2 + elif '=' in keyword_line[start_scrf:start_scrf+4]: + start_scrf += keyword_line[start_scrf:start_scrf+4].find('=') + 1 + end_scrf = keyword_line.find(" ",start_scrf) + if end_scrf == -1: + solvation_model = "scrf=(" + ','.join(sorted(keyword_line[start_scrf:].lower().split(',')))+')' + else: + solvation_model = "scrf=(" + ','.join(sorted(keyword_line[start_scrf:end_scrf].lower().split(',')))+')' + empirical_dispersion = '' + if keyword_line.strip().find('empiricaldispersion') == -1 and keyword_line.strip().find('emp=') == -1 and keyword_line.strip().find('emp =') == -1 and keyword_line.strip().find('emp(') == -1: + empirical_dispersion = "No empirical dispersion detected" + elif keyword_line.strip().find('empiricaldispersion') > -1: + start_emp_disp = keyword_line.strip().find('empiricaldispersion') + 19 + if '(' in keyword_line[start_emp_disp:start_emp_disp+4]: + start_emp_disp += keyword_line[start_emp_disp:start_emp_disp+4].find('(') +1 + end_emp_disp = keyword_line.find(")",start_emp_disp) + empirical_dispersion ='empiricaldispersion=(' + ','.join(sorted(keyword_line[start_emp_disp:end_emp_disp].lower().split(','))) + ')' + else: + if ' = ' in keyword_line[start_emp_disp:start_emp_disp+4]: + start_emp_disp += keyword_line[start_emp_disp:start_emp_disp+4].find(' = ') + 3 + elif ' =' in keyword_line[start_emp_disp:start_emp_disp+4]: + start_emp_disp += keyword_line[start_emp_disp:start_emp_disp+4].find(' =') + 2 + elif '=' in keyword_line[start_emp_disp:start_emp_disp+4]: + start_emp_disp += keyword_line[start_emp_disp:start_emp_disp+4].find('=') + 1 + end_emp_disp = keyword_line.find(" ",start_emp_disp) + if end_emp_disp == -1: + empirical_dispersion = "empiricaldispersion=(" + ','.join(sorted(keyword_line[start_emp_disp:].lower().split(',')))+')' + else: + empirical_dispersion = "empiricaldispersion=(" + ','.join(sorted(keyword_line[start_emp_disp:end_emp_disp].lower().split(',')))+')' + elif keyword_line.strip().find('emp=') > -1 or keyword_line.strip().find('emp =') > -1 or keyword_line.strip().find('emp(') > -1: + # Check for temp keyword + temp,emp_e,emp_p = False,False,False + check_temp = keyword_line.strip().find('emp=') + start_emp_disp = keyword_line.strip().find('emp=') + if check_temp == -1: + check_temp = keyword_line.strip().find('emp =') + start_emp_disp = keyword_line.strip().find('emp =') + if check_temp == -1: + check_temp = keyword_line.strip().find('emp=(') + start_emp_disp = keyword_line.strip().find('emp(') + check_temp += -1 + if keyword_line[check_temp].lower() == 't': + temp = True # Look for a new one + if keyword_line.strip().find('emp=',check_temp+5) > -1: + emp_e = True + start_emp_disp = keyword_line.strip().find('emp=',check_temp+5) + 3 + elif keyword_line.strip().find('emp =',check_temp+5) > -1: + emp_e = True + start_emp_disp = keyword_line.strip().find('emp =',check_temp+5) + 3 + elif keyword_line.strip().find('emp(',check_temp+5) > -1: + emp_p = True + start_emp_disp = keyword_line.strip().find('emp(',check_temp+5) + 3 + else: + empirical_dispersion = "No empirical dispersion detected" + else: + start_emp_disp += 3 + if (temp and emp_e) or (not temp and keyword_line.strip().find('emp=') > -1) or (not temp and keyword_line.strip().find('emp =')): + if '(' in keyword_line[start_emp_disp:start_emp_disp+4]: + start_emp_disp += keyword_line[start_emp_disp:start_emp_disp+4].find('(') +1 + end_emp_disp = keyword_line.find(")",start_emp_disp) + empirical_dispersion ='empiricaldispersion=(' + ','.join(sorted(keyword_line[start_emp_disp:end_emp_disp].lower().split(','))) + ')' + else: + if ' = ' in keyword_line[start_emp_disp:start_emp_disp+4]: + start_emp_disp += keyword_line[start_emp_disp:start_emp_disp+4].find(' = ') + 3 + elif ' =' in keyword_line[start_emp_disp:start_emp_disp+4]: + start_emp_disp += keyword_line[start_emp_disp:start_emp_disp+4].find(' =') + 2 + elif '=' in keyword_line[start_emp_disp:start_emp_disp+4]: + start_emp_disp += keyword_line[start_emp_disp:start_emp_disp+4].find('=') + 1 + end_emp_disp = keyword_line.find(" ",start_emp_disp) + if end_emp_disp == -1: + empirical_dispersion = "empiricaldispersion=(" + ','.join(sorted(keyword_line[start_emp_disp:].lower().split(',')))+')' + else: + empirical_dispersion = "empiricaldispersion=(" + ','.join(sorted(keyword_line[start_emp_disp:end_emp_disp].lower().split(',')))+')' + elif (temp and emp_p) or (not temp and keyword_line.strip().find('emp(') > -1): + start_emp_disp += keyword_line[start_emp_disp:start_emp_disp+4].find('(') +1 + end_emp_disp = keyword_line.find(")",start_emp_disp) + empirical_dispersion ='empiricaldispersion=(' + ','.join(sorted(keyword_line[start_emp_disp:end_emp_disp].lower().split(','))) + ')' + if 'ORCA' in version_program.strip(): + keyword_line_1 = "gas phase" + keyword_line_2 = '' + keyword_line_3 = '' + for i, line in enumerate(data): + if 'CPCM SOLVATION MODEL' in line.strip(): + keyword_line_1 = "CPCM," + if 'SMD CDS free energy correction energy' in line.strip(): + keyword_line_2 = "SMD," + if "Solvent: " in line.strip(): + keyword_line_3 = line.strip().split()[-1] + solvation_model = keyword_line_1 + keyword_line_2 + keyword_line_3 + empirical_dispersion1 = 'No empirical dispersion detected' + empirical_dispersion2 = '' + empirical_dispersion3 = '' + for i, line in enumerate(data): + if keyword_line.strip().find('DFT DISPERSION CORRECTION') > -1: + empirical_dispersion1 = '' + if keyword_line.strip().find('DFTD3') > -1: + empirical_dispersion2 = "D3" + if keyword_line.strip().find('USING zero damping') > -1: + empirical_dispersion3 = ' with zero damping' + empirical_dispersion = empirical_dispersion1 + empirical_dispersion2 + empirical_dispersion3 + return spe, program, version_program, solvation_model, file, charge, empirical_dispersion, multiplicity # Read single-point output for cpu time def sp_cpu(file): - #print(file) - spe, program, data, cpu = None, None, [], None - - if os.path.exists(os.path.splitext(file)[0]+'.log'): - with open(os.path.splitext(file)[0]+'.log') as f: data = f.readlines() - elif os.path.exists(os.path.splitext(file)[0]+'.out'): - with open(os.path.splitext(file)[0]+'.out') as f: data = f.readlines() - else: - raise ValueError("File {} does not exist".format(file)) - - for line in data: - if line.find("Gaussian") > -1: program = "Gaussian"; break - if line.find("* O R C A *") > -1: program = "Orca"; break - - for line in data: - if program == "Gaussian": - if line.strip().startswith('SCF Done:'): spe = float(line.strip().split()[4]) - if line.strip().find("Job cpu time") > -1: - days = int(line.split()[3]); hours = int(line.split()[5]); mins = int(line.split()[7]); secs = 0; msecs = int(float(line.split()[9])*1000.0) - cpu = [days,hours,mins,secs,msecs] - if program == "Orca": - if line.strip().startswith('FINAL SINGLE POINT ENERGY'): spe = float(line.strip().split()[4]) - if line.strip().find("TOTAL RUN TIME") > -1: - days = int(line.split()[3]); hours = int(line.split()[5]); mins = int(line.split()[7]); secs = int(line.split()[9]); msecs = float(line.split()[11]) - cpu = [days,hours,mins,secs,msecs] - return cpu + spe, program, data, cpu = None, None, [], None + + if os.path.exists(os.path.splitext(file)[0]+'.log'): + with open(os.path.splitext(file)[0]+'.log') as f: + data = f.readlines() + elif os.path.exists(os.path.splitext(file)[0]+'.out'): + with open(os.path.splitext(file)[0]+'.out') as f: + data = f.readlines() + else: + raise ValueError("File {} does not exist".format(file)) + + for line in data: + if line.find("Gaussian") > -1: + program = "Gaussian" + break + if line.find("* O R C A *") > -1: + program = "Orca" + break + + for line in data: + if program == "Gaussian": + if line.strip().startswith('SCF Done:'): + spe = float(line.strip().split()[4]) + if line.strip().find("Job cpu time") > -1: + days = int(line.split()[3]) + hours = int(line.split()[5]) + mins = int(line.split()[7]) + secs = 0 + msecs = int(float(line.split()[9])*1000.0) + cpu = [days,hours,mins,secs,msecs] + if program == "Orca": + if line.strip().startswith('FINAL SINGLE POINT ENERGY'): + spe = float(line.strip().split()[4]) + if line.strip().find("TOTAL RUN TIME") > -1: + days = int(line.split()[3]) + hours = int(line.split()[5]) + mins = int(line.split()[7]) + secs = int(line.split()[9]) + msecs = float(line.split()[11]) + cpu = [days,hours,mins,secs,msecs] + + return cpu # Read output for the level of theory and basis set used def level_of_theory(file): - with open(file) as f: data = f.readlines() - level, bs = 'none', 'none' - for line in data: - if line.strip().find('External calculation') > -1: - level, bs = 'ext', 'ext' - break - if line.strip().find('\\Freq\\') > -1: - try: level, bs = (line.strip().split("\\")[4:6]) - except IndexError: pass - for line in data: - if line.strip().find('\\DLPNO BASED TRIPLES CORRECTION\\') > -1: level = 'DLPNO-CCSD(T)' - if line.strip().find('\\Estimated CBS total energy\\') > -1: bs = 'CBS(2/3)' - # remove the restricted R or unrestricted U label - if level[0] == 'R' or level[0] == 'U': level = level[1:] - return level+"/"+bs + repeated_theory = 0 + with open(file) as f: data = f.readlines() + level, bs= 'none', 'none' + + for line in data: + if line.strip().find('External calculation') > -1: + level, bs = 'ext', 'ext' + break + if '\\Freq\\' in line.strip() and repeated_theory == 0: + try: + level, bs = (line.strip().split("\\")[4:6]) + repeated_theory = 1 + except IndexError: + pass + elif '|Freq|' in line.strip() and repeated_theory == 0: + try: + level, bs = (line.strip().split("|")[4:6]) + repeated_theory = 1 + except IndexError: + pass + if '\\SP\\' in line.strip() and repeated_theory == 0: + try: + level, bs = (line.strip().split("\\")[4:6]) + repeated_theory = 1 + except IndexError: + pass + elif '|SP|' in line.strip() and repeated_theory == 0: + try: + level, bs = (line.strip().split("|")[4:6]) + repeated_theory = 1 + except IndexError: + pass + if 'DLPNO BASED TRIPLES CORRECTION' in line.strip(): + level = 'DLPNO-CCSD(T)' + if 'Estimated CBS total energy' in line.strip(): + try: + bs = ("Extrapol."+line.strip().split()[4]) + except IndexError: + pass + # Remove the restricted R or unrestricted U label + if level[0] in ('R', 'U'): + level = level[1:] + level_of_theory = '/'.join([level, bs]) + return level_of_theory + +# At beginning of procedure, read level of theory, solvation model, and check for normal termination +def read_initial(file): + with open(file) as f: data = f.readlines() + level, bs, program, keyword_line = 'none', 'none', 'none', 'none' + progress,orientation = 'Incomplete', 'Input' + a,repeated_theory = 0,0 + no_grid = True + DFT, dft_used, level, bs, scf_iradan, cphf_iradan = False, 'F', 'none', 'none', False, False + grid_lookup = {1:'sg1', 2:'coarse', 4:'fine', 5:'ultrafine', 7:'superfine'} + + for line in data: + # Determine program to find solvation model used + if "Gaussian" in line: + program = "Gaussian" + if "* O R C A *" in line: + program = "Orca" + # Grab pertinent information from file + if line.strip().find('External calculation') > -1: + level, bs = 'ext', 'ext' + if line.strip().find('Standard orientation:') > -1: + orientation = 'Standard' + if line.strip().find('IExCor=') > -1 and no_grid: + try: + dft_used = line.split('=')[2].split()[0] + grid = grid_lookup[int(dft_used)] + no_grid = False + except: pass + if '\\Freq\\' in line.strip() and repeated_theory == 0: + try: + level, bs = (line.strip().split("\\")[4:6]) + repeated_theory = 1 + except IndexError: + pass + elif '|Freq|' in line.strip() and repeated_theory == 0: + try: + level, bs = (line.strip().split("|")[4:6]) + repeated_theory = 1 + except IndexError: + pass + if '\\SP\\' in line.strip() and repeated_theory == 0: + try: + level, bs = (line.strip().split("\\")[4:6]) + repeated_theory = 1 + except IndexError: + pass + elif '|SP|' in line.strip() and repeated_theory == 0: + try: + level, bs = (line.strip().split("|")[4:6]) + repeated_theory = 1 + except IndexError: + pass + if 'DLPNO BASED TRIPLES CORRECTION' in line.strip(): + level = 'DLPNO-CCSD(T)' + if 'Estimated CBS total energy' in line.strip(): + try: + bs = ("Extrapol."+line.strip().split()[4]) + except IndexError: + pass + # Remove the restricted R or unrestricted U label + if level[0] in ('R', 'U'): + level = level[1:] + + # Grab solvation models - Gaussian files + if program is 'Gaussian': + for i, line in enumerate(data): + if '#' in line.strip() and a == 0: + for j, line in enumerate(data[i:i+10]): + if '--' in line.strip(): + a = a + 1 + break + if a != 0: + break + else: + for k in range(len(line.strip().split("\n"))): + line.strip().split("\n")[k] + keyword_line += line.strip().split("\n")[k] + if 'Normal termination' in line: + progress = 'Normal' + elif 'Error termination' in line: + progress = 'Error' + keyword_line = keyword_line.lower() + if 'scrf' not in keyword_line.strip(): + solvation_model = "gas phase" + else: + start_scrf = keyword_line.strip().find('scrf') + 5 + if keyword_line[start_scrf] == "(": + end_scrf = keyword_line.find(")",start_scrf) + solvation_model = "scrf=" + keyword_line[start_scrf:end_scrf] + if solvation_model[-1] != ")": + solvation_model = solvation_model + ")" + else: + start_scrf2 = keyword_line.strip().find('scrf') + 4 + if keyword_line.find(" ",start_scrf) > -1: + end_scrf = keyword_line.find(" ",start_scrf) + else: + end_scrf = len(keyword_line) + if keyword_line[start_scrf2] == "(": + solvation_model = "scrf=(" + keyword_line[start_scrf:end_scrf] + if solvation_model[-1] != ")": + solvation_model = solvation_model + ")" + else: + if keyword_line.find(" ",start_scrf) > -1: + end_scrf = keyword_line.find(" ",start_scrf) + else: + end_scrf = len(keyword_line) + solvation_model = "scrf=" + keyword_line[start_scrf:end_scrf] + # ORCA parsing for solvation model + elif program is 'Orca': + keyword_line_1 = "gas phase" + keyword_line_2 = '' + keyword_line_3 = '' + for i, line in enumerate(data): + if 'CPCM SOLVATION MODEL' in line.strip(): + keyword_line_1 = "CPCM," + if 'SMD CDS free energy correction energy' in line.strip(): + keyword_line_2 = "SMD," + if "Solvent: " in line.strip(): + keyword_line_3 = line.strip().split()[-1] + if 'ORCA TERMINATED NORMALLY' in line: + progress = 'Normal' + elif 'error termination' in line: + progress = 'Error' + solvation_model = keyword_line_1 + keyword_line_2 + keyword_line_3 + level_of_theory = '/'.join([level, bs]) + + return level_of_theory, solvation_model, progress, orientation, dft_used +# Read output for the level of theory and basis set used +def jobtype(file): + with open(file) as f: + data = f.readlines() + job = '' + for line in data: + if line.strip().find('\\SP\\') > -1: + job += 'SP' + if line.strip().find('\\FOpt\\') > -1: + job += 'GS' + if line.strip().find('\\FTS\\') > -1: + job += 'TS' + if line.strip().find('\\Freq\\') > -1: + job += 'Freq' + return job + +# Calculate elapsed time def addTime(tm, cpu): [days, hrs, mins, secs, msecs] = cpu fulldate = datetime(100, 1, tm.day, tm.hour, tm.minute, tm.second, tm.microsecond) fulldate = fulldate + timedelta(days=days, hours=hrs, minutes=mins, seconds=secs, microseconds=msecs*1000) return fulldate -# translational energy evaluation (depends on temperature) +# Translational energy evaluation +# Depends on temperature def calc_translational_energy(temperature): - """ - Calculates the translational energy (J/mol) of an ideal gas - i.e. non-interactiing molecules so molar energy = Na * atomic energy - This approximation applies to all energies and entropies computed within - Etrans = 3/2 RT! - """ - energy = 1.5 * GAS_CONSTANT * temperature - return energy - -# rotational energy evaluation (depends on molecular shape and temperature) + """ + Calculates the translational energy (J/mol) of an ideal gas + i.e. non-interactiing molecules so molar energy = Na * atomic energy. + This approximation applies to all energies and entropies computed within + Etrans = 3/2 RT! + """ + energy = 1.5 * GAS_CONSTANT * temperature + return energy + +# Rotational energy evaluation +# Depends on molecular shape and temperature def calc_rotational_energy(zpe, symmno, temperature, linear): - """ - Calculates the rotaional energy (J/mol) - Etrans = 0 (atomic) ; RT (linear); 3/2 RT (non-linear) - """ - if zpe == 0.0: energy = 0.0 - elif linear == 1: energy = GAS_CONSTANT * temperature - else: energy = 1.5 * GAS_CONSTANT * temperature - return energy - -# vibrational energy evaluation (depends on frequencies, temperature and scaling factor: default = 1.0) -def calc_vibrational_energy(frequency_wn, temperature, freq_scale_factor): - """ - Calculates the vibrational energy contribution (J/mol). Includes ZPE (0K) and thermal contributions - Evib = R * Sum(0.5 hv/k + (hv/k)/(e^(hv/KT)-1)) - """ - factor = [(PLANCK_CONSTANT * freq * SPEED_OF_LIGHT * freq_scale_factor) / (BOLTZMANN_CONSTANT * temperature) for freq in frequency_wn] - energy = [entry * GAS_CONSTANT * temperature * (0.5 + (1.0 / (math.exp(entry) - 1.0))) for entry in factor] - return sum(energy) - -# vibrational Zero point energy evaluation (depends on frequencies and scaling factor: default = 1.0) -def calc_zeropoint_energy(frequency_wn, freq_scale_factor): - """ - Calculates the vibrational ZPE (J/mol) - EZPE = Sum(0.5 hv/k) - """ - factor = [PLANCK_CONSTANT * freq * SPEED_OF_LIGHT * freq_scale_factor / BOLTZMANN_CONSTANT for freq in frequency_wn] - energy = [0.5 * entry * GAS_CONSTANT for entry in factor] - return sum(energy) - -# Computed the amount of accessible free space (ml per L) in solution accesible to a solute immersed in bulk solvent, i.e. this is the volume not occupied by solvent molecules, calculated using literature values for molarity and B3LYP/6-31G* computed molecular volumes. + """ + Calculates the rotaional energy (J/mol) + Etrans = 0 (atomic) ; RT (linear); 3/2 RT (non-linear) + """ + if zpe == 0.0: + energy = 0.0 + elif linear == 1: + energy = GAS_CONSTANT * temperature + else: + energy = 1.5 * GAS_CONSTANT * temperature + return energy + +# Vibrational energy evaluation +# Depends on frequencies, temperature and scaling factor: default = 1.0 +def calc_vibrational_energy(frequency_wn, temperature, freq_scale_factor,fract_modelsys): + """ + Calculates the vibrational energy contribution (J/mol). + Includes ZPE (0K) and thermal contributions + Evib = R * Sum(0.5 hv/k + (hv/k)/(e^(hv/KT)-1)) + """ + if fract_modelsys is not False: + freq_scale_factor = [freq_scale_factor[0] * fract_modelsys[i] + freq_scale_factor[1] * (1.0-fract_modelsys[i]) + for i in range(len(fract_modelsys))] + factor = [(PLANCK_CONSTANT * frequency_wn[i] * SPEED_OF_LIGHT * freq_scale_factor[i]) / (BOLTZMANN_CONSTANT * temperature) + for i in range(len(frequency_wn))] + else: + factor = [(PLANCK_CONSTANT * freq * SPEED_OF_LIGHT * freq_scale_factor) / (BOLTZMANN_CONSTANT * temperature) + for freq in frequency_wn] + # Error occurs if T is too low when performing math.exp + for entry in factor: + if entry > math.log(sys.float_info.max): + sys.exit("\nx Warning! Temperature may be too low to calculate vibrational energy. Please adjust using the `-t` option and try again.\n") + + energy = [entry * GAS_CONSTANT * temperature * (0.5 + (1.0 / (math.exp(entry) - 1.0))) + for entry in factor] + + return sum(energy) + +# Vibrational Zero point energy evaluation +# Depends on frequencies and scaling factor: default = 1.0 +def calc_zeropoint_energy(frequency_wn, freq_scale_factor, fract_modelsys): + """ + Calculates the vibrational ZPE (J/mol) + EZPE = Sum(0.5 hv/k) + """ + if fract_modelsys is not False: + freq_scale_factor = [freq_scale_factor[0] * fract_modelsys[i] + freq_scale_factor[1] * (1.0-fract_modelsys[i]) + for i in range(len(fract_modelsys))] + factor = [(PLANCK_CONSTANT * frequency_wn[i] * SPEED_OF_LIGHT * freq_scale_factor[i]) / (BOLTZMANN_CONSTANT) + for i in range(len(frequency_wn))] + else: + factor = [(PLANCK_CONSTANT * freq * SPEED_OF_LIGHT * freq_scale_factor) / (BOLTZMANN_CONSTANT) + for freq in frequency_wn] + energy = [0.5 * entry * GAS_CONSTANT for entry in factor] + return sum(energy) + +# Computed the amount of accessible free space (ml per L) in solution +# accessible to a solute immersed in bulk solvent, i.e. this is the volume +# not occupied by solvent molecules, calculated using literature values for +# molarity and B3LYP/6-31G* computed molecular volumes. def get_free_space(solv): - """ - Calculates the free space in a litre of bulk solvent, based on Shakhnovich and Whitesides (J. Org. Chem. 1998, 63, 3821-3830) - """ - solvent_list = ["none", "H2O", "toluene", "DMF", "AcOH", "chloroform"] - molarity = [1.0, 55.6, 9.4, 12.9, 17.4, 12.5] #mol/l - molecular_vol = [1.0, 27.944, 149.070, 77.442, 86.10, 97.0] #Angstrom^3 - - nsolv = 0 - for i in range(0,len(solvent_list)): - if solv == solvent_list[i]: nsolv = i - - solv_molarity = molarity[nsolv] - solv_volume = molecular_vol[nsolv] - - if nsolv > 0: - V_free = 8 * ((1E27/(solv_molarity * AVOGADRO_CONSTANT)) ** 0.333333 - solv_volume ** 0.333333) ** 3 - freespace = V_free * solv_molarity * AVOGADRO_CONSTANT * 1E-24 - else: freespace = 1000.0 - return freespace - -# translational entropy evaluation (depends on mass, concentration, temperature, solvent free space: default = 1000.0) + """ + Calculates the free space in a litre of bulk solvent, based on + Shakhnovich and Whitesides (J. Org. Chem. 1998, 63, 3821-3830) + """ + solvent_list = ["none", "H2O", "toluene", "DMF", "AcOH", "chloroform"] + molarity = [1.0, 55.6, 9.4, 12.9, 17.4, 12.5] #mol/l + molecular_vol = [1.0, 27.944, 149.070, 77.442, 86.10, 97.0] #Angstrom^3 + + nsolv = 0 + for i in range(0,len(solvent_list)): + if solv == solvent_list[i]: + nsolv = i + solv_molarity = molarity[nsolv] + solv_volume = molecular_vol[nsolv] + if nsolv > 0: + V_free = 8 * ((1E27/(solv_molarity * AVOGADRO_CONSTANT)) ** 0.333333 - solv_volume ** 0.333333) ** 3 + freespace = V_free * solv_molarity * AVOGADRO_CONSTANT * 1E-24 + else: + freespace = 1000.0 + return freespace + +# Translational entropy evaluation +# Depends on mass, concentration, temperature, solvent free space: default = 1000.0 def calc_translational_entropy(molecular_mass, conc, temperature, solv): - """ - Calculates the translational entropic contribution (J/(mol*K)) of an ideal gas. Needs the molecular mass. Convert mass in amu to kg; conc in mol/l to number per m^3 - Strans = R(Ln(2pimkT/h^2)^3/2(1/C)) + 1 + 3/2) - """ - lmda = ((2.0 * math.pi * molecular_mass * AMU_to_KG * BOLTZMANN_CONSTANT * temperature)**0.5) / PLANCK_CONSTANT - freespace = get_free_space(solv) - Ndens = conc * 1000 * AVOGADRO_CONSTANT / (freespace/1000.0) - entropy = GAS_CONSTANT * (2.5 + math.log(lmda**3 / Ndens)) - return entropy - -# electronic entropy evaluation (depends on multiplicity) + """ + Calculates the translational entropic contribution (J/(mol*K)) of an ideal gas. + Needs the molecular mass. Convert mass in amu to kg; conc in mol/l to number per m^3 + Strans = R(Ln(2pimkT/h^2)^3/2(1/C)) + 1 + 3/2) + """ + lmda = ((2.0 * math.pi * molecular_mass * AMU_to_KG * BOLTZMANN_CONSTANT * temperature)**0.5) / PLANCK_CONSTANT + freespace = get_free_space(solv) + Ndens = conc * 1000 * AVOGADRO_CONSTANT / (freespace/1000.0) + entropy = GAS_CONSTANT * (2.5 + math.log(lmda**3 / Ndens)) + return entropy + +# Electronic entropy evaluation +# Depends on multiplicity def calc_electronic_entropy(multiplicity): - """ - Calculates the electronic entropic contribution (J/(mol*K)) of the molecule - Selec = R(Ln(multiplicity) - """ - entropy = GAS_CONSTANT * (math.log(multiplicity)) - return entropy - -# rotational entropy evaluation (depends on molecular shape and temp.) + """ + Calculates the electronic entropic contribution (J/(mol*K)) of the molecule + Selec = R(Ln(multiplicity) + """ + entropy = GAS_CONSTANT * (math.log(multiplicity)) + return entropy + +# Rotational entropy evaluation +# Depends on molecular shape and temp. def calc_rotational_entropy(zpe, linear, symmno, rotemp, temperature): - """ - Calculates the rotational entropy (J/(mol*K)) - Strans = 0 (atomic) ; R(Ln(q)+1) (linear); R(Ln(q)+3/2) (non-linear) - """ - # monatomic - if rotemp == [0.0,0.0,0.0] or zpe == 0.0: entropy = 0.0 - else: - if len(rotemp) == 1: # diatomic or linear - qrot = temperature/rotemp[0] - else: - qrot = math.pi*temperature**3/(rotemp[0]*rotemp[1]*rotemp[2]) - qrot = qrot ** 0.5 - - if linear == 1: entropy = GAS_CONSTANT * (math.log(qrot / symmno) + 1) - else: entropy = GAS_CONSTANT * (math.log(qrot / symmno) + 1.5) - return entropy - -# rigid rotor harmonic oscillator (RRHO) entropy evaluation - this is the default treatment -def calc_rrho_entropy(frequency_wn, temperature, freq_scale_factor): - """ - Entropic contributions (J/(mol*K)) according to a rigid-rotor harmonic-oscillator description for a list of vibrational modes - Sv = RSum(hv/(kT(e^(hv/KT)-1) - ln(1-e^(-hv/kT))) - """ - factor = [PLANCK_CONSTANT * freq * SPEED_OF_LIGHT * freq_scale_factor / BOLTZMANN_CONSTANT / temperature for freq in frequency_wn] - entropy = [entry * GAS_CONSTANT / (math.exp(entry) - 1) - GAS_CONSTANT * math.log(1 - math.exp(-entry)) for entry in factor] - return entropy - -# free rotor entropy evaluation - used for low frequencies below the cut-off if qh=grimme is specified -def calc_freerot_entropy(frequency_wn, temperature, freq_scale_factor): - """ - Entropic contributions (J/(mol*K)) according to a free-rotor description for a list of vibrational modes - Sr = R(1/2 + 1/2ln((8pi^3u'kT/h^2)) - """ - # This is the average moment of inertia used by Grimme - Bav = 10.0e-44 - mu = [PLANCK_CONSTANT / (8 * math.pi**2 * freq * SPEED_OF_LIGHT * freq_scale_factor) for freq in frequency_wn] - mu_primed = [entry * Bav /(entry + Bav) for entry in mu] - factor = [8 * math.pi**3 * entry * BOLTZMANN_CONSTANT * temperature / PLANCK_CONSTANT**2 for entry in mu_primed] - entropy = [(0.5 + math.log(entry**0.5)) * GAS_CONSTANT for entry in factor] - return entropy + """ + Calculates the rotational entropy (J/(mol*K)) + Strans = 0 (atomic) ; R(Ln(q)+1) (linear); R(Ln(q)+3/2) (non-linear) + """ + if rotemp == [0.0,0.0,0.0] or zpe == 0.0: # Monatomic + entropy = 0.0 + else: + if len(rotemp) == 1: # Diatomic or linear molecules + linear = 1 + qrot = temperature/rotemp[0] + elif len(rotemp) == 2: # Possible gaussian problem with linear triatomic + linear = 2 + else: + qrot = math.pi*temperature**3/(rotemp[0]*rotemp[1]*rotemp[2]) + qrot = qrot ** 0.5 + if linear == 1: + entropy = GAS_CONSTANT * (math.log(qrot / symmno) + 1) + elif linear == 2: + entropy = 0.0 + else: + entropy = GAS_CONSTANT * (math.log(qrot / symmno) + 1.5) + return entropy + +# Rigid rotor harmonic oscillator (RRHO) entropy evaluation - this is the default treatment +def calc_rrho_entropy(frequency_wn, temperature, freq_scale_factor, fract_modelsys): + """ + Entropic contributions (J/(mol*K)) according to a rigid-rotor + harmonic-oscillator description for a list of vibrational modes + Sv = RSum(hv/(kT(e^(hv/kT)-1) - ln(1-e^(-hv/kT))) + """ + if fract_modelsys is not False: + freq_scale_factor = [freq_scale_factor[0] * fract_modelsys[i] + freq_scale_factor[1] * (1.0-fract_modelsys[i]) + for i in range(len(fract_modelsys))] + factor = [(PLANCK_CONSTANT * frequency_wn[i] * SPEED_OF_LIGHT * freq_scale_factor[i]) / (BOLTZMANN_CONSTANT * temperature) + for i in range(len(frequency_wn))] + else: + factor = [(PLANCK_CONSTANT * freq * SPEED_OF_LIGHT * freq_scale_factor) / (BOLTZMANN_CONSTANT * temperature) + for freq in frequency_wn] + entropy = [entry * GAS_CONSTANT / (math.exp(entry) - 1) - GAS_CONSTANT * math.log(1 - math.exp(-entry)) + for entry in factor] + return entropy + +# Quasi-rigid rotor harmonic oscillator energy evaluation +# used for calculating quasi-harmonic enthalpy +def calc_qRRHO_energy(frequency_wn, temperature, freq_scale_factor): + """ + Head-Gordon RRHO-vibrational energy contribution (J/mol*K) of + vibrational modes described by a rigid-rotor harmonic approximation + V_RRHO = 1/2(Nhv) + RT(hv/kT)e^(-hv/kT)/(1-e^(-hv/kT)) + """ + factor = [PLANCK_CONSTANT * freq * SPEED_OF_LIGHT * freq_scale_factor + for freq in frequency_wn] + energy = [0.5 * AVOGADRO_CONSTANT * entry + GAS_CONSTANT * temperature * entry / BOLTZMANN_CONSTANT + / temperature * math.exp(-entry / BOLTZMANN_CONSTANT / temperature) / + (1 - math.exp(-entry / BOLTZMANN_CONSTANT / temperature)) + for entry in factor] + return energy + +# Free rotor entropy evaluation +# used for low frequencies below the cut-off if qs=grimme is specified +def calc_freerot_entropy(frequency_wn, temperature, freq_scale_factor, fract_modelsys): + """ + Entropic contributions (J/(mol*K)) according to a free-rotor + description for a list of vibrational modes + Sr = R(1/2 + 1/2ln((8pi^3u'kT/h^2)) + """ + # This is the average moment of inertia used by Grimme + Bav = 10.0e-44 + if fract_modelsys is not False: + freq_scale_factor = [freq_scale_factor[0] * fract_modelsys[i] + freq_scale_factor[1] * (1.0-fract_modelsys[i]) + for i in range(len(fract_modelsys))] + mu = [PLANCK_CONSTANT / (8 * math.pi**2 * frequency_wn[i] * SPEED_OF_LIGHT * freq_scale_factor[i]) for i in range(len(frequency_wn))] + else: + mu = [PLANCK_CONSTANT / (8 * math.pi**2 * freq * SPEED_OF_LIGHT * freq_scale_factor) for freq in frequency_wn] + mu_primed = [entry * Bav /(entry + Bav) for entry in mu] + factor = [8 * math.pi**3 * entry * BOLTZMANN_CONSTANT * temperature / PLANCK_CONSTANT**2 for entry in mu_primed] + entropy = [(0.5 + math.log(entry**0.5)) * GAS_CONSTANT for entry in factor] + return entropy # A damping function to interpolate between RRHO and free rotor vibrational entropy values def calc_damp(frequency_wn, FREQ_CUTOFF): - alpha = 4 - damp = [1 / (1+(FREQ_CUTOFF/entry)**alpha) for entry in frequency_wn] - return damp - -# The funtion to compute the "black box" entropy values (and all other thermochemical quantities) -class calc_bbe: - def __init__(self, file, QH, FREQ_CUTOFF, temperature, conc, freq_scale_factor, solv, spc): - # List of frequencies and default values - im_freq_cutoff, frequency_wn, im_frequency_wn, rotemp, linear_mol, link, freqloc, linkmax, symmno, self.cpu = 0.0, [], [], [0.0,0.0,0.0], 0, 0, 0, 0, 1, [0,0,0,0,0] - - with open(file) as f: g_output = f.readlines() - - # read any single point energies if requested - if spc != False and spc != 'link': - name, ext = os.path.splitext(file) - try: - self.sp_energy = sp_energy(name+'_'+spc+ext) - self.cpu = sp_cpu(name+'_'+spc+ext) - except ValueError: - self.sp_energy = '!'; pass - if spc == 'link': - self.sp_energy = sp_energy(file) - - #count number of links - for line in g_output: - # only read first link + freq not other link jobs - if line.find("Normal termination") != -1: linkmax += 1 - if line.find('Frequencies --') != -1: freqloc = linkmax - - # Iterate over output - if freqloc == 0: freqloc = len(g_output) - for line in g_output: - # link counter - if line.find("Normal termination")!= -1: - link += 1 - # reset frequencies if in final freq link - if link == freqloc: frequency_wn = [] - # if spc specified will take last Energy from file, otherwise will break after freq calc - if link > freqloc: break - - # Iterate over output: look out for low frequencies - if line.strip().startswith('Frequencies -- '): - for i in range(2,5): - try: - x = float(line.strip().split()[i]) - # only deal with real frequencies - if x > 0.00: frequency_wn.append(x) - if x < 0.00: im_frequency_wn.append(x) - except IndexError: pass - - # For QM calculations look for SCF energies, last one will be the optimized energy - if line.strip().startswith('SCF Done:'): self.scf_energy = float(line.strip().split()[4]) - # For Counterpoise calculations the corrected energy value will be taken - if line.strip().startswith('Counterpoise corrected energy'): self.scf_energy = float(line.strip().split()[4]) - # For MP2 calculations replace with EUMP2 - if line.strip().find('EUMP2 =') > -1: self.scf_energy = float((line.strip().split()[5]).replace('D', 'E')) - # For ONIOM calculations use the extrapolated value rather than SCF value - if line.strip().find("ONIOM: extrapolated energy") > -1: self.scf_energy = (float(line.strip().split()[4])) - # For Semi-empirical or Molecular Mechanics calculations - if line.strip().find("Energy= ") > -1 and line.strip().find("Predicted")==-1 and line.strip().find("Thermal")==-1: self.scf_energy = (float(line.strip().split()[1])) - # look for thermal corrections, paying attention to point group symmetry - if line.strip().startswith('Zero-point correction='): self.zero_point_corr = float(line.strip().split()[2]) - if line.strip().find('Multiplicity') > -1: mult = float(line.split('=')[-1].strip().split()[0]) - if line.strip().startswith('Molecular mass:'): molecular_mass = float(line.strip().split()[2]) - if line.strip().startswith('Rotational symmetry number'): symmno = int((line.strip().split()[3]).split(".")[0]) - if line.strip().startswith('Full point group'): - if line.strip().split()[3] == 'D*H' or line.strip().split()[3] == 'C*V': linear_mol = 1 - if line.strip().startswith('Rotational temperature '): rotemp = [float(line.strip().split()[3])] - if line.strip().startswith('Rotational temperatures'): - try: rotemp = [float(line.strip().split()[3]), float(line.strip().split()[4]), float(line.strip().split()[5])] - except ValueError: rotemp = None - #else: rotemp = [1E10, float(line.strip().split()[4]), float(line.strip().split()[5])] - if line.strip().find("Job cpu time") > -1: - days = int(line.split()[3]) + self.cpu[0]; hours = int(line.split()[5]) + self.cpu[1]; mins = int(line.split()[7]) + self.cpu[2]; secs = 0 + self.cpu[3]; msecs = int(float(line.split()[9])*1000.0) + self.cpu[4] - self.cpu = [days,hours,mins,secs,msecs] - - # skip the next steps if unable to parse the frequencies or zpe from the output file - if hasattr(self, "zero_point_corr") and rotemp: - # create a list of frequencies equal to cut-off value - cutoffs = [FREQ_CUTOFF for freq in frequency_wn] - - # Translational and electronic contributions to the energy and entropy do not depend on frequencies - Utrans = calc_translational_energy(temperature) - Strans = calc_translational_entropy(molecular_mass, conc, temperature, solv) - Selec = calc_electronic_entropy(mult) - - # Rotational and Vibrational contributions to the energy entropy - if len(frequency_wn) > 0: - ZPE = calc_zeropoint_energy(frequency_wn, freq_scale_factor) - Urot = calc_rotational_energy(self.zero_point_corr, symmno, temperature, linear_mol) - Uvib = calc_vibrational_energy(frequency_wn, temperature, freq_scale_factor) - Srot = calc_rotational_entropy(self.zero_point_corr, linear_mol, symmno, rotemp, temperature) - - # Calculate harmonic entropy, free-rotor entropy and damping function for each frequency - Svib_rrho = calc_rrho_entropy(frequency_wn, temperature, freq_scale_factor) - if FREQ_CUTOFF > 0.0: Svib_rrqho = calc_rrho_entropy(cutoffs, temperature, 1.0) - Svib_free_rot = calc_freerot_entropy(frequency_wn, temperature, freq_scale_factor) - damp = calc_damp(frequency_wn, FREQ_CUTOFF) - - # Compute entropy (cal/mol/K) using the two values and damping function - vib_entropy = [] - for j in range(0,len(frequency_wn)): - if QH == "grimme": vib_entropy.append(Svib_rrho[j] * damp[j] + (1-damp[j]) * Svib_free_rot[j]) - elif QH == "truhlar": - if FREQ_CUTOFF > 0.0: - if frequency_wn[j] > FREQ_CUTOFF: vib_entropy.append(Svib_rrho[j]) - else: vib_entropy.append(Svib_rrqho[j]) - else: vib_entropy.append(Svib_rrho[j]) - qh_Svib, h_Svib = sum(vib_entropy), sum(Svib_rrho) - - # monatomic species have no vibrational or rotational degrees of freedom - else: ZPE, Urot, Uvib, Srot, h_Svib, qh_Svib = 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 - - # Add terms (converted to au) to get Free energy - perform separately for harmonic and quasi-harmonic values out of interest - self.enthalpy = self.scf_energy + (Utrans + Urot + Uvib + GAS_CONSTANT * temperature) / j_to_au - # single point correction replaces energy from optimization with single point value - if hasattr(self, 'sp_energy'): - try: self.enthalpy = self.enthalpy - self.scf_energy + self.sp_energy - except TypeError: pass - self.zpe = ZPE / j_to_au - self.entropy, self.qh_entropy = (Strans + Srot + h_Svib + Selec) / j_to_au, (Strans + Srot + qh_Svib + Selec) / j_to_au - self.gibbs_free_energy, self.qh_gibbs_free_energy = self.enthalpy - temperature * self.entropy, self.enthalpy - temperature * self.qh_entropy - self.im_freq = [] - for freq in im_frequency_wn: - if freq < -1 * im_freq_cutoff: self.im_freq.append(freq) - -def main(): - files = []; bbe_vals = []; command = ' Requested: '; clustering = False; stars = " " + "*" * 128 - # get command line inputs. Use -h to list all possible arguments and default values - parser = OptionParser(usage="Usage: %prog [options] .log .log ...") - parser.add_option("-t", dest="temperature", action="store", help="temperature (K) (default 298.15)", default="298.15", type="float", metavar="TEMP") - parser.add_option("-q", dest="QH", action="store", help="Type of quasi-harmonic correction (Grimme or Truhlar) (default Grimme)", default="grimme", type="string", metavar="QH") - parser.add_option("-f", dest="freq_cutoff", action="store", help="Cut-off frequency (wavenumbers) (default = 100)", default="100.0", type="float", metavar="FREQ_CUTOFF") - parser.add_option("-c", dest="conc", action="store", help="concentration (mol/l) (default 1 atm)", default="0.040876", type="float", metavar="CONC") - parser.add_option("-v", dest="freq_scale_factor", action="store", help="Frequency scaling factor (default 1)", default=False, type="float", metavar="SCALE_FACTOR") - parser.add_option("-s", dest="solv", action="store", help="Solvent (H2O, toluene, DMF, AcOH, chloroform) (default none)", default="none", type="string", metavar="SOLV") - parser.add_option("--spc", dest="spc", action="store", help="Indicates single point corrections (default False)", type="string", default=False, metavar="SPC") - parser.add_option("--boltz", dest="boltz", action="store_true", help="Show Boltzmann factors", default=False, metavar="BOLTZ") - parser.add_option("--cpu", dest="cputime", action="store_true", help="Total CPU time", default=False, metavar="CPU") - parser.add_option("--ti", dest="temperature_interval", action="store", help="initial temp, final temp, step size (K)", default=False, metavar="TI") - parser.add_option("--ci", dest="conc_interval", action="store", help="initial conc, final conc, step size (mol/l)", default=False, metavar="CI") - parser.add_option("--xyz", dest="xyz", action="store_true", help="write Cartesians to an xyz file (default False)", default=False, metavar="XYZ") - parser.add_option("--imag", dest="imag_freq", action="store_true", help="print imaginary frequencies (default False)", default=False, metavar="IMAG_FREQ") - parser.add_option("--cosmo", dest="cosmo", action="store", help="filename of a COSMO-RS out file", default=False, metavar="COSMO-RS") - parser.add_option("--csv", dest="csv", action="store_true", help="print CSV format", default=False, metavar="CSV") - parser.add_option("--D3", dest="d3", action="store", help="add D3-dispersion correction: zero/bj", type="string", default=False, metavar="D3") - parser.add_option("--output", dest="output", action="store", help="Change the default name of the output file to GoodVibes_\"output\".dat", default="output", metavar="OUTPUT") - parser.add_option("--pes", dest="pes", action="store", help="Tabulate relative values", default=False, metavar="PES") - - (options, args) = parser.parse_args() - options.QH = options.QH.lower() # case insensitive - - # if necessary create an xyz file for Cartesians - if options.xyz == True: xyz = XYZout("Goodvibes","xyz", "output") - - # Start a log for the results - log = Logger("Goodvibes", options.output, options.csv) - - # initialize the total CPU time - total_cpu_time = datetime(100, 1, 1, 00, 00, 00, 00); add_days = 0 - - # Default dispersion parameters - #s6 = 0.0; rs6 = 0.0; s8 = 0.0; bj_a1 = 0.0; bj_a2 = 0.0; - #abc_term = "off"; intermolecular = "off"; pairwise = "off"; verbose = False - - if len(sys.argv) > 1: - for elem in sys.argv[1:]: - if elem == 'clust:': - clustering = True; options.boltz = True - clusters = []; nclust = -1 - - # Get the filenames from the command line prompt - if len(sys.argv) > 1: - for elem in sys.argv[1:]: - if clustering == True: - if elem == 'clust:': - clusters.append([]); nclust += 0 - try: - if os.path.splitext(elem)[1] in [".out", ".log"]: - for file in glob(elem): - if options.spc == False or options.spc == 'link': - files.append(file) - if clustering == True: clusters[nclust].append(file) - else: - if file.find('_'+options.spc+".") == -1: - files.append(file) - if clustering == True: clusters[nclust].append(file) - elif elem != 'clust:': command += elem + ' ' - except IndexError: pass - - # Start printing results - start = time.strftime("%Y/%m/%d %H:%M:%S", time.localtime()) - log.Write(" GoodVibes v" + __version__ + " " + start + "\n REF: " + goodvibes_ref +"\n") - if clustering ==True: command += '(clustering active)' - log.Write(command+'\n\n') - if options.temperature_interval == False: log.Write(" Temperature = "+str(options.temperature)+" Kelvin") - # If not at standard temp, need to correct the molarity of 1 atmosphere (assuming Pressure is still 1 atm) - if options.conc == 0.040876: - options.conc = atmos/(GAS_CONSTANT*options.temperature); log.Write(" Pressure = 1 atm") - else: log.Write(" Concentration = "+str(options.conc)+" mol/l") - - # attempt to automatically obtain frequency scale factor. Requires all outputs to be same level of theory - l_o_t = [level_of_theory(file) for file in files] - def all_same(items): return all(x == items[0] for x in items) - - if options.freq_scale_factor != False: - log.Write("\n User-defined vibrational scale factor "+str(options.freq_scale_factor) + " for " + l_o_t[0] + " level of theory" ) - else: - if all_same(l_o_t) == True: - for scal in scaling_data: # search through database of scaling factors - if l_o_t[0].upper() == scal['level'].upper() or l_o_t[0].upper() == scal['level'].replace("-","").upper(): - options.freq_scale_factor = scal['zpe_fac']; ref = scaling_refs[scal['zpe_ref']] - log.Write("\n " + "Found vibrational scale factor " + str(options.freq_scale_factor) + " for " + l_o_t[0] + " level of theory" + "\n REF: " + ref) - - elif all_same(l_o_t) == False: log.Write("\n " + (textwrap.fill("CAUTION: different levels of theory found - " + '|'.join(l_o_t), 128, subsequent_indent=' '))) - - if options.freq_scale_factor == False: - options.freq_scale_factor = 1.0 # if no scaling factor is found use 1.0 - log.Write("\n Using vibrational scale factor "+str(options.freq_scale_factor) + " for " + l_o_t[0] + " level of theory" ) - - # checks to see whether the available free space of a requested solvent is defined - freespace = get_free_space(options.solv) - if freespace != 1000.0: log.Write("\n Specified solvent "+options.solv+": free volume "+str("%.3f" % (freespace/10.0))+" (mol/l) corrects the translational entropy") - - # read from COSMO-RS output - if options.cosmo != False: - try: - cosmo_solv = COSMORSout(options.cosmo, files) - log.Write('\n\n Reading COSMO-RS file: '+options.cosmo+'.out') - except ValueError: - log.Write('\n\n Warning: COSMO-RS file '+options.cosmo+'.out requested but not found') - cosmo_solv = None - - # summary of the quasi-harmonic treatment; print out the relevant reference - log.Write("\n\n Quasi-harmonic treatment: frequency cut-off value of "+str(options.freq_cutoff)+" wavenumbers will be applied") - if options.QH == "grimme": log.Write("\n QH = Grimme: Using a mixture of RRHO and Free-rotor vibrational entropies"); qh_ref = grimme_ref - elif options.QH == "truhlar": log.Write("\n QH = Truhlar: Using an RRHO treatment where low frequencies are adjusted to the cut-off value"); qh_ref = truhlar_ref - else: log.Fatal("\n FATAL ERROR: Unknown quasi-harmonic model "+options.QH+" specified (QH must = grimme or truhlar)") - log.Write("\n REF: " + qh_ref) - - # whether linked single-point energies are to be used - if options.spc == "True": log.Write("\n Link job: combining final single point energy with thermal corrections") - - for file in files: # loop over all specified output files and compute thermochemistry - bbe = calc_bbe(file, options.QH, options.freq_cutoff, options.temperature, options.conc, options.freq_scale_factor, options.solv, options.spc) - bbe_vals.append(bbe) - - fileList = [file for file in files] - thermo_data = dict(zip(fileList, bbe_vals)) # the collected thermochemical data for all files - - # Adjust printing according to options requested - if options.spc != False: stars += '*' * 14 - if options.cosmo != False: stars += '*' * 13 - if options.imag_freq == True: stars += '*' * 9 - if options.boltz == True: stars += '*' * 7 - - # Standard mode: tabulate thermochemistry ouput from file(s) at a single temperature and concentration - if options.temperature_interval == False and options.conc_interval == False: - - if options.spc == False: log.Write("\n\n " + '{:<39} {:>13} {:>10} {:>13} {:>10} {:>10} {:>13} {:>13}'.format("Structure", "E", "ZPE", "H", "T.S", "T.qh-S", "G(T)", "qh-G(T)")) - else: log.Write("\n\n " + '{:<39} {:>13} {:>13} {:>10} {:>13} {:>10} {:>10} {:>13} {:>13}'.format("Structure", "E_SPC", "E", "ZPE", "H_SPC", "T.S", "T.qh-S", "G(T)_SPC", "qh-G(T)_SPC")) - if options.cosmo != False: log.Write('{:>13}'.format("COSMO-RS")) - if options.boltz == True: log.Write('{:>7}'.format("Boltz")) - if options.imag_freq == True: log.Write('{:>9}'.format("im freq")) - log.Write("\n"+stars+"") - - # Boltzmann factors and averaging over clusters - if options.boltz != False: - boltz_facs, weighted_free_energy, e_rel, e_min, boltz_sum = {}, {}, {}, sys.float_info.max, 0.0 - - for file in files: # Need the most stable structure - bbe = thermo_data[file] - if hasattr(bbe,"qh_gibbs_free_energy"): - if bbe.qh_gibbs_free_energy != None: - if bbe.qh_gibbs_free_energy < e_min: e_min = bbe.qh_gibbs_free_energy + alpha = 4 + damp = [1 / (1+(FREQ_CUTOFF/entry)**alpha) for entry in frequency_wn] + return damp + +# Calculate selectivity - enantioselectivity/diastereomeric ratio +# based on boltzmann factors of given stereoisomers +def get_selectivity(pattern,files,boltz_facs,boltz_sum,temperature,log, dup_list): + # Grab files for selectivity calcs + A_files,B_files, A_sum, B_sum, failed, pref = [],[],0.0,0.0,False,'' + pattern = pattern.split(',') + A = ''.join(a for a in pattern[0] if a.isalnum()) + B = ''.join(b for b in pattern[1] if b.isalnum()) + A_files.extend(glob(pattern[0])) + B_files.extend(glob(pattern[1])) + + if len(A_files) is 0 or len(B_files) is 0: + log.Write("\n Warning! Filenames have not been formatted correctly for determining selectivity\n") + log.Write(" Make sure the filename contains either "+A+" or "+B+"\n") + sys.exit(" Please edit either your filenames or selectivity pattern argument and try again\n") + # Grab Boltzmann sums + for file in files: + duplicate = False + if len(dup_list) != 0: + for dup in dup_list: + if dup[0] == file: duplicate = True + if duplicate == False: + if file in A_files: + A_sum += boltz_facs[file]/boltz_sum + elif file in B_files: + B_sum += boltz_facs[file]/boltz_sum + # Get ratios + A_round = round(A_sum*100) + B_round = round(B_sum*100) + r = str(A_round)+':'+str(B_round) + if A_sum > B_sum: + pref = A + try: + ratio = A_sum / B_sum + if ratio < 3: + ratio = str(round(ratio,1))+':1' + else: + ratio = str(round(ratio))+':1' + except ZeroDivisionError: + ratio = '1:0' + else: + pref = B + try: + ratio = B_sum/A_sum + if ratio < 3: + ratio = '1:'+str(round(ratio,1)) + else: + ratio = '1:'+str(round(ratio)) + except ZeroDivisionError: + ratio = '0:1' + ee = (A_sum - B_sum) * 100. + if ee == 0: + log.Write("\n Warning! No files found for an enantioselectivity analysis, adjust the stereodetermining step name and try again.\n") + failed = True + ee = abs(ee) + if ee > 99.99: + ee = 99.99 + try: + dd_free_energy = GAS_CONSTANT / J_TO_AU * temperature * math.log((50 + abs(ee) / 2.0) / (50 - abs(ee) / 2.0)) * KCAL_TO_AU + except ZeroDivisionError: + dd_free_energy = 0.0 + return ee, r, ratio, dd_free_energy, failed, pref + +# Obtain Boltzmann factors, Boltzmann sums, and weighted free energy values +# used for --ee and --boltz options +def get_boltz(files,thermo_data,clustering,clusters,temperature, dup_list): + boltz_facs, weighted_free_energy, e_rel, e_min, boltz_sum = {}, {}, {}, sys.float_info.max, 0.0 + + for file in files: # Need the most stable structure + bbe = thermo_data[file] + if hasattr(bbe,"qh_gibbs_free_energy"): + if bbe.qh_gibbs_free_energy != None: + if bbe.qh_gibbs_free_energy < e_min: + e_min = bbe.qh_gibbs_free_energy + + if clustering == True: + for n, cluster in enumerate(clusters): + boltz_facs['cluster-'+alphabet[n].upper()] = 0.0 + weighted_free_energy['cluster-'+alphabet[n].upper()] = 0.0 + # Calculate E_rel and Boltzmann factors + for file in files: + duplicate = False + if len(dup_list) != 0: + for dup in dup_list: + if dup[0] == file: duplicate = True + if duplicate == False: - if clustering == True: - for n, cluster in enumerate(clusters): - boltz_facs['cluster-'+alphabet[n].upper()] = 0.0 - weighted_free_energy['cluster-'+alphabet[n].upper()] = 0.0 - for file in files: # Now calculate E_rel and Boltzmann factors bbe = thermo_data[file] if hasattr(bbe,"qh_gibbs_free_energy"): if bbe.qh_gibbs_free_energy != None: e_rel[file] = bbe.qh_gibbs_free_energy - e_min - boltz_facs[file] = math.exp(-e_rel[file]*j_to_au/GAS_CONSTANT/options.temperature) - + boltz_facs[file] = math.exp(-e_rel[file]*J_TO_AU/GAS_CONSTANT/temperature) if clustering == True: for n, cluster in enumerate(clusters): for structure in cluster: if structure == file: - boltz_facs['cluster-'+alphabet[n].upper()] += math.exp(-e_rel[file]*j_to_au/GAS_CONSTANT/options.temperature) - weighted_free_energy['cluster-'+alphabet[n].upper()] += math.exp(-e_rel[file]*j_to_au/GAS_CONSTANT/options.temperature) * bbe.qh_gibbs_free_energy - boltz_sum += math.exp(-e_rel[file]*j_to_au/GAS_CONSTANT/options.temperature) - - for file in files: # loop over the output files and compute thermochemistry - bbe = thermo_data[file] - - #if options.d3 != False: - # ED3 = calcD3(file, s6, rs6, s8, bj_a1, bj_a2, options.d3, abc_term, intermolecular, pairwise) - # ED3_tot = ED3.attractive_r6_vdw + ED3.attractive_r8_vdw + ED3.repulsive_abc - #print(ED3_tot) - # bbe.scf_energy += ED3_tot; bbe.enthalpy += ED3_tot; bbe.gibbs_free_energy += ED3_tot; bbe.qh_gibbs_free_energy += ED3_tot - - if options.cputime != False: # Add up CPU times - if hasattr(bbe,"cpu"): - if bbe.cpu != None: total_cpu_time = addTime(total_cpu_time, bbe.cpu) - if hasattr(bbe,"sp_cpu"): - if bbe.sp_cpu != None: total_cpu_time = addTime(total_cpu_time, bbe.sp_cpu) - if total_cpu_time.month > 1: add_days += 31 - - if options.xyz == True: # write Cartesians - xyzdata = getoutData(file) - xyz.Writetext(str(len(xyzdata.ATOMTYPES))) - if hasattr(bbe, "scf_energy"): xyz.Writetext('{:<39} {:>13} {:13.6f}'.format(os.path.splitext(os.path.basename(file))[0], 'Eopt', bbe.scf_energy)) - else: xyz.Writetext('{:<39}'.format(os.path.splitext(os.path.basename(file))[0])) - if hasattr(xyzdata, 'CARTESIANS') and hasattr(xyzdata, 'ATOMTYPES'): xyz.Writecoords(xyzdata.ATOMTYPES, xyzdata.CARTESIANS) - - log.Write("\no "+'{:<39}'.format(os.path.splitext(os.path.basename(file))[0])) - if options.spc != False: - try: log.Write(' {:13.6f}'.format(bbe.sp_energy)) - except ValueError: log.Write(' {:>13}'.format('----')) - if hasattr(bbe, "scf_energy"): log.Write(' {:13.6f}'.format(bbe.scf_energy)) - if not hasattr(bbe,"gibbs_free_energy"): log.Write(" Warning! Couldn't find frequency information ...") - else: - if all(getattr(bbe, attrib) for attrib in ["enthalpy", "entropy", "qh_entropy", "gibbs_free_energy", "qh_gibbs_free_energy"]): - log.Write(' {:10.6f} {:13.6f} {:10.6f} {:10.6f} {:13.6f} {:13.6f}'.format(bbe.zpe, bbe.enthalpy, (options.temperature * bbe.entropy), (options.temperature * bbe.qh_entropy), bbe.gibbs_free_energy, bbe.qh_gibbs_free_energy)) - if options.cosmo != False and cosmo_solv != None: log.Write('{:13.6f}'.format(cosmo_solv[file])) - if options.boltz == True: log.Write('{:7.3f}'.format(boltz_facs[file]/boltz_sum)) - - if options.imag_freq == True and hasattr(bbe, "im_freq") == True: - for freq in bbe.im_freq: log.Write('{:9.2f}'.format(freq)) - - if clustering == True: - for n, cluster in enumerate(clusters): - for id, structure in enumerate(cluster): - if structure == file: - if id == len(cluster)-1: - #print(weighted_free_energy['cluster-'+alphabet[n].upper()] / boltz_facs['cluster-'+alphabet[n].upper()]) - if options.spc != False: log.Write("\no "+'{:<39} {:>13} {:>13} {:>10} {:>13} {:>10} {:>10} {:>13} {:13.6f} {:6.2f}'.format('Boltzmann-weighted Cluster '+alphabet[n].upper(), '***', '***', '***', '***', '***', '***', '***', weighted_free_energy['cluster-'+alphabet[n].upper()] / boltz_facs['cluster-'+alphabet[n].upper()] , 100 * boltz_facs['cluster-'+alphabet[n].upper()]/boltz_sum)) - else: log.Write("\no "+'{:<39} {:>13} {:>10} {:>13} {:>10} {:>10} {:>13} {:13.6f} {:6.2f}'.format('Boltzmann-weighted Cluster '+alphabet[n].upper(), '***', '***', '***', '***', '***', '***', weighted_free_energy['cluster-'+alphabet[n].upper()] / boltz_facs['cluster-'+alphabet[n].upper()] , 100 * boltz_facs['cluster-'+alphabet[n].upper()]/boltz_sum)) - - log.Write("\n"+stars+"\n") - - #Running a variable temperature analysis of the enthalpy, entropy and the free energy - elif options.temperature_interval != False: - temperature_interval = [float(temp) for temp in options.temperature_interval.split(',')] - # If no temperature step was defined, divide the region into 10 - if len(temperature_interval) == 2: temperature_interval.append((temperature_interval[1]-temperature_interval[0])/10.0) - - log.Write("\n\n Variable-Temperature analysis of the enthalpy, entropy and the entropy at a constant pressure between") - log.Write("\n T_init: %.1f, T_final: %.1f, T_interval: %.1f" % (temperature_interval[0], temperature_interval[1], temperature_interval[2])) - log.Write("\n\n " + '{:<39} {:>13} {:>24} {:>10} {:>10} {:>13} {:>13}'.format("Structure", "Temp/K", "H/au", "T.S/au", "T.qh-S/au", "G(T)/au", "qh-G(T)/au")) - - for file in files: # loop over the output files - log.Write("\n"+stars) - - for i in range(int(temperature_interval[0]), int(temperature_interval[1]+1), int(temperature_interval[2])): # run through the temperature range - temp, conc = float(i), atmos / GAS_CONSTANT / float(i) - log.Write("\no "+'{:<39} {:13.1f}'.format(os.path.basename(file), temp)) - bbe = calc_bbe(file, options.QH, options.freq_cutoff, temp, conc, options.freq_scale_factor, options.solv, options.spc) - - if not hasattr(bbe,"gibbs_free_energy"): log.Write("Warning! Couldn't find frequency information ...\n") + boltz_facs['cluster-'+alphabet[n].upper()] += math.exp(-e_rel[file]*J_TO_AU/GAS_CONSTANT/temperature) + weighted_free_energy['cluster-'+alphabet[n].upper()] += math.exp(-e_rel[file]*J_TO_AU/GAS_CONSTANT/temperature) * bbe.qh_gibbs_free_energy + boltz_sum += math.exp(-e_rel[file]*J_TO_AU/GAS_CONSTANT/temperature) + + return boltz_facs, weighted_free_energy, boltz_sum + +# Check for duplicate species from among all files based on energy, rotational constants and frequencies +# Energy cutoff = 1 microHartree; RMS Rotational Constant cutoff = 1kHz; RMS Freq cutoff = 10 wavenumbers +def check_dup(files, thermo_data): + e_cutoff = 1e-4; ro_cutoff = 1e-4; freq_cutoff = 100; mae_freq_cutoff = 10; max_freq_cutoff = 10; dup_list = [] + freq_diff, mae_freq_diff, max_freq_diff, e_diff, ro_difff = 100,3, 10, 1,1 + for i, file in enumerate(files): + for j in range(0, i): + bbe_i, bbe_j= thermo_data[files[i]], thermo_data[files[j]] + if hasattr(bbe_i, "scf_energy") and hasattr(bbe_j, "scf_energy"): + e_diff = bbe_i.scf_energy - bbe_j.scf_energy + if hasattr(bbe_i, "roconst") and hasattr(bbe_j, "roconst"): + if len(bbe_i.roconst) == len(bbe_j.roconst): + ro_diff = np.linalg.norm(np.array(bbe_i.roconst)-np.array(bbe_j.roconst)) + if hasattr(bbe_i, "frequency_wn") and hasattr(bbe_j, "frequency_wn"): + if len(bbe_i.frequency_wn) == len(bbe_j.frequency_wn): + freq_diff = [np.linalg.norm(freqi-freqj) for freqi, freqj in zip(bbe_i.frequency_wn, bbe_j.frequency_wn)] + mae_freq_diff, max_freq_diff = np.mean(freq_diff), np.max(freq_diff) + if e_diff < e_cutoff and ro_diff < ro_cutoff and mae_freq_diff < mae_freq_cutoff and max_freq_diff < max_freq_cutoff: + dup_list.append([files[i], files[j]]) + return dup_list + +# Function for printing unique checks +def print_check_fails(log,check_attribute,file,attribute,option2=False): + unique_attr = {} + for i,attr in enumerate(check_attribute): + if option2 is not False: attr = (attr,option2[i]) + if attr not in unique_attr: + unique_attr[attr] = [file[i]] + else: + unique_attr[attr].append(file[i]) + log.Write("\nx Caution! Different {} found: ".format(attribute)) + for attr in unique_attr: + if option2 is not False: + if float(attr[0]) < 0: log.Write('\n {} {}: '.format(attr[0],attr[1])) + else: log.Write('\n {} {}: '.format(attr[0],attr[1])) + else: log.Write('\n -{}: '.format(attr)) + for filename in unique_attr[attr]: + if filename is unique_attr[attr][-1]: + log.Write('{}'.format(filename)) + else: + log.Write('{}, '.format(filename)) + + +# Perform careful checks on calculation output files +# Check for Gaussian version, solvation state/gas phase consistency, level of theory/basis set consistency, +# charge and multiplicity consistency, standard concentration used, potential linear molecule error, +# transition state verification, empirical dispersion models. +def check_files(log,files,thermo_data,options,STARS,l_o_t,orientation,grid): + log.Write("\n Checks for thermochemistry calculations (frequency calculations):") + log.Write("\n"+STARS) + # Check program used and version + version_check = [thermo_data[key].version_program for key in thermo_data] + file_check = [thermo_data[key].file for key in thermo_data] + if all_same(version_check) != False: + log.Write("\no Using {} in all calculations.".format(version_check[0])) + else: + print_check_fails(log,version_check,file_check,"programs or versions") + + # Check level of theory + if all_same(l_o_t) is not False: + log.Write("\no Using {} in all calculations.".format(l_o_t[0])) + elif all_same(l_o_t) is False: + print_check_fails(log,l_o_t,file_check,"levels of theory") + + # Check for solvent models + solvent_check = [thermo_data[key].solvation_model for key in thermo_data] + if all_same(solvent_check) != False: + log.Write("\no Using {} in all calculations.".format(solvent_check[0])) + else: + print_check_fails(log,solvent_check,file_check,"solvation models") + + # Check for -c 1 when solvent is added + if all_same(solvent_check) != False: + if solvent_check[0] == "gas phase" and str(round(options.conc,4)) == str(round(0.0408740470708,4)): + log.Write("\no Using a standard concentration of 1 atm for gas phase.") + if solvent_check[0] == "gas phase" and str(round(options.conc,4)) != str(round(0.0408740470708,4)): + log.Write("\nx Caution! Standard concentration is not 1 atm for gas phase (using {} M).".format(options.conc)) + if solvent_check[0] != "gas phase" and str(round(options.conc,4)) == str(round(0.0408740470708,4)): + log.Write("\nx Using a standard concentration of 1 atm for solvent phase (option -c 1 should be included for 1 M).") + if solvent_check[0] != "gas phase" and str(options.conc) == str(1.0): + log.Write("\no Using a standard concentration of 1 M for solvent phase.") + if solvent_check[0] != "gas phase" and str(round(options.conc,4)) != str(round(0.0408740470708,4)) and str(options.conc) != str(1.0): + log.Write("\nx Caution! Standard concentration is not 1 M for solvent phase (using {} M).".format(options.conc)) + if all_same(solvent_check) == False and "gas phase" in solvent_check: + log.Write("\nx Caution! The right standard concentration cannot be determined because the calculations use a combination of gas and solvent phases.") + if all_same(solvent_check) == False and "gas phase" not in solvent_check: + log.Write("\nx Caution! Different solvents used, fix this issue and use option -c 1 for a standard concentration of 1 M.") + + # Check charge and multiplicity + charge_check = [thermo_data[key].charge for key in thermo_data] + multiplicity_check = [thermo_data[key].multiplicity for key in thermo_data] + if all_same(charge_check) != False and all_same(multiplicity_check) != False: + log.Write("\no Using charge {} and multiplicity {} in all calculations.".format(charge_check[0], multiplicity_check[0])) + else: + print_check_fails(log,charge_check,file_check,"charge and multiplicity",multiplicity_check) + + # Check for duplicate structures + dup_list = check_dup(files, thermo_data) + if len(dup_list) == 0: log.Write("\no No duplicates or enantiomers found") + else: + log.Write("\nx Caution! Possible duplicates or enantiomers found:") + for dup in dup_list: + log.Write('\n {} and {}'.format(dup[0], dup[1])) + + # Check for linear molecules with incorrect number of vibrational modes + linear_fails,linear_fails_atom,linear_fails_cart,linear_fails_files,linear_fails_list = [],[],[],[],[] + frequency_list = [] + for file in files: + linear_fails = getoutData(file) + linear_fails_cart.append(linear_fails.CARTESIANS) + linear_fails_atom.append(linear_fails.ATOMTYPES) + linear_fails_files.append(file) + frequency_list.append(thermo_data[file].frequency_wn) + + linear_fails_list.append(linear_fails_atom) + linear_fails_list.append(linear_fails_cart) + linear_fails_list.append(frequency_list) + linear_fails_list.append(linear_fails_files) + + linear_mol_correct,linear_mol_wrong = [],[] + for i in range(len(linear_fails_list[0])): + count_linear = 0 + if len(linear_fails_list[0][i]) == 2: + if len(linear_fails_list[2][i]) == 1: + linear_mol_correct.append(linear_fails_list[3][i]) + else: + linear_mol_wrong.append(linear_fails_list[3][i]) + if len(linear_fails_list[0][i]) == 3: + if linear_fails_list[0][i] == ['I', 'I', 'I'] or linear_fails_list[0][i] == ['O', 'O', 'O'] or linear_fails_list[0][i] == ['N', 'N', 'N'] or linear_fails_list[0][i] == ['H', 'C', 'N'] or linear_fails_list[0][i] == ['H', 'N', 'C'] or linear_fails_list[0][i] == ['C', 'H', 'N'] or linear_fails_list[0][i] == ['C', 'N', 'H'] or linear_fails_list[0][i] == ['N', 'H', 'C'] or linear_fails_list[0][i] == ['N', 'C', 'H']: + if len(linear_fails_list[2][i]) == 4: + linear_mol_correct.append(linear_fails_list[3][i]) + else: + linear_mol_wrong.append(linear_fails_list[3][i]) + else: + for j in range(len(linear_fails_list[0][i])): + for k in range(len(linear_fails_list[0][i])): + if k > j: + for l in range(len(linear_fails_list[1][i][j])): + if linear_fails_list[0][i][j] == linear_fails_list[0][i][k]: + if linear_fails_list[1][i][j][l] > (-linear_fails_list[1][i][k][l]-0.1) and linear_fails_list[1][i][j][l] < (-linear_fails_list[1][i][k][l]+0.1): + count_linear = count_linear + 1 + if count_linear == 3: + if len(linear_fails_list[2][i]) == 4: + linear_mol_correct.append(linear_fails_list[3][i]) + else: + linear_mol_wrong.append(linear_fails_list[3][i]) + if len(linear_fails_list[0][i]) == 4: + if linear_fails_list[0][i] == ['C', 'C', 'H', 'H'] or linear_fails_list[0][i] == ['C', 'H', 'C', 'H'] or linear_fails_list[0][i] == ['C', 'H', 'H', 'C'] or linear_fails_list[0][i] == ['H', 'C', 'C', 'H'] or linear_fails_list[0][i] == ['H', 'C', 'H', 'C'] or linear_fails_list[0][i] == ['H', 'H', 'C', 'C']: + if len(linear_fails_list[2][i]) == 7: + linear_mol_correct.append(linear_fails_list[3][i]) + else: + linear_mol_wrong.append(linear_fails_list[3][i]) + linear_correct_print,linear_wrong_print = "","" + for i in range(len(linear_mol_correct)): + linear_correct_print += ', ' + linear_mol_correct[i] + for i in range(len(linear_mol_wrong)): + linear_wrong_print += ', ' + linear_mol_wrong[i] + linear_correct_print = linear_correct_print[1:] + linear_wrong_print = linear_wrong_print[1:] + if len(linear_mol_correct) == 0: + if len(linear_mol_wrong) == 0: + log.Write("\n- No linear molecules found.") + if len(linear_mol_wrong) >= 1: + log.Write("\nx Caution! Potential linear molecules with wrong number of frequencies found (correct number = 3N-5) -{}.".format(linear_wrong_print)) + elif len(linear_mol_correct) >= 1: + if len(linear_mol_wrong) == 0: + log.Write("\no All the linear molecules have the correct number of frequencies -{}.".format(linear_correct_print)) + if len(linear_mol_wrong) >= 1: + log.Write("\nx Caution! Potential linear molecules with wrong number of frequencies found -{}. Correct number of frequencies (3N-5) found in other calculations -{}.".format(linear_wrong_print,linear_correct_print)) + + # Checks whether any TS have > 1 imaginary frequency and any GS have any imaginary frequencies + for file in files: + bbe = thermo_data[file] + if bbe.job_type.find('TS') > -1 and len(bbe.im_frequency_wn) != 1: + log.Write("\nx Caution! TS {} does not have 1 imaginary frequency greater than -50 wavenumbers.".format(file)) + if bbe.job_type.find('GS') > -1 and bbe.job_type.find('TS') == -1 and len(bbe.im_frequency_wn) != 0: + log.Write("\nx Caution: GS {} has 1 or more imaginary frequencies greater than -50 wavenumbers.".format(file)) + + # Check for empirical dispersion + dispersion_check = [thermo_data[key].empirical_dispersion for key in thermo_data] + if all_same(dispersion_check) != False: + if dispersion_check[0] == 'No empirical dispersion detected': + log.Write("\n- No empirical dispersion detected in any of the calculations.") + else: + log.Write("\no Using "+dispersion_check[0]+" in all calculations.") + else: + print_check_fails(log,dispersion_check,file_check,"dispersion models") + log.Write("\n"+STARS+"\n") + + #Check for single-point corrections + if options.spc is not False: + log.Write("\n Checks for single-point corrections:") + log.Write("\n"+STARS) + names_spc, version_check_spc = [], [] + for file in files: + name, ext = os.path.splitext(file) + if os.path.exists(name+'_'+options.spc+'.log'): + names_spc.append(name+'_'+options.spc+'.log') + elif os.path.exists(name+'_'+options.spc+'.out'): + names_spc.append(name+'_'+options.spc+'.out') + + # Check SPC program versions + version_check_spc = [thermo_data[key].sp_version_program for key in thermo_data] + if all_same(version_check_spc) != False: + log.Write("\no Using {} in all the single-point corrections.".format(version_check_spc[0])) + else: + print_check_fails(log,version_check_spc,file_check,"programs or versions") + + # Check SPC solvation + solvent_check_spc = [thermo_data[key].sp_solvation_model for key in thermo_data] + if all_same(solvent_check_spc) != False: + log.Write("\no Using "+solvent_check_spc[0]+" in all the single-point corrections.") + else: + print_check_fails(log,solvent_check_spc,file_check,"solvation models") + + # Check SPC level of theory + l_o_t_spc = [level_of_theory(name) for name in names_spc] + if all_same(l_o_t_spc): + log.Write("\no Using {} in all the single-point corrections.".format(l_o_t_spc[0])) + else: + print_check_fails(log,l_o_t_spc,file_check,"levels of theory") + + # Check SPC charge and multiplicity + charge_spc_check = [thermo_data[key].sp_charge for key in thermo_data] + multiplicity_spc_check = [thermo_data[key].sp_multiplicity for key in thermo_data] + if all_same(charge_spc_check) != False and all_same(multiplicity_spc_check) != False: + log.Write("\no Using charge and multiplicity {} {} in all the single-point corrections.".format(charge_spc_check[0],multiplicity_spc_check[0])) + else: + print_check_fails(log,charge_spc_check,file_check,"charge and multiplicity",multiplicity_spc_check) + + # Check if the geometries of freq calculations match their corresponding structures in single-point calculations + geom_duplic_list,geom_duplic_list_spc,geom_duplic_cart,geom_duplic_files,geom_duplic_cart_spc,geom_duplic_files_spc = [],[],[],[],[],[] + for file in files: + geom_duplic = getoutData(file) + geom_duplic_cart.append(geom_duplic.CARTESIANS) + geom_duplic_files.append(file) + geom_duplic_list.append(geom_duplic_cart) + geom_duplic_list.append(geom_duplic_files) + + for name in names_spc: + geom_duplic_spc = getoutData(name) + geom_duplic_cart_spc.append(geom_duplic_spc.CARTESIANS) + geom_duplic_files_spc.append(name) + geom_duplic_list_spc.append(geom_duplic_cart_spc) + geom_duplic_list_spc.append(geom_duplic_files_spc) + spc_mismatching = "Caution! Potential differences found between frequency and single-point geometries -" + if len(geom_duplic_list[0]) == len(geom_duplic_list_spc[0]): + for i in range(len(files)): + count = 1 + for j in range(len(geom_duplic_list[0][i])): + if count == 1: + if geom_duplic_list[0][i][j] == geom_duplic_list_spc[0][i][j]: + count = count + elif '{0:.3f}'.format(geom_duplic_list[0][i][j][0]) == '{0:.3f}'.format(geom_duplic_list_spc[0][i][j][0]*(-1)) or '{0:.3f}'.format(geom_duplic_list[0][i][j][0]) == '{0:.3f}'.format(geom_duplic_list_spc[0][i][j][0]): + if '{0:.3f}'.format(geom_duplic_list[0][i][j][1]) == '{0:.3f}'.format(geom_duplic_list_spc[0][i][j][1]*(-1)) or '{0:.3f}'.format(geom_duplic_list[0][i][j][1]) == '{0:.3f}'.format(geom_duplic_list_spc[0][i][j][1]*(-1)): + count = count + if '{0:.3f}'.format(geom_duplic_list[0][i][j][2]) == '{0:.3f}'.format(geom_duplic_list_spc[0][i][j][2]*(-1)) or '{0:.3f}'.format(geom_duplic_list[0][i][j][2]) == '{0:.3f}'.format(geom_duplic_list_spc[0][i][j][2]*(-1)): + count = count + else: + spc_mismatching += ", " + geom_duplic_list[1][i] + count = count + 1 + if spc_mismatching == "Caution! Potential differences found between frequency and single-point geometries -": + log.Write("\no No potential differences found between frequency and single-point geometries (based on input coordinates).") + else: + spc_mismatching_1 = spc_mismatching[:84] + spc_mismatching_2 = spc_mismatching[85:] + log.Write("\nx " + spc_mismatching_1 + spc_mismatching_2 + '.') + else: + log.Write("\nx One or more geometries from single-point corrections are missing.") + + # Check for SPC dispersion models + dispersion_check_spc = [thermo_data[key].sp_empirical_dispersion for key in thermo_data] + if all_same(dispersion_check_spc) != False: + if dispersion_check_spc[0] == 'No empirical dispersion detected': + log.Write("\n- No empirical dispersion detected in any of the calculations.") + else: + log.Write("\no Using "+dispersion_check_spc[0]+" in all the singe-point calculations.") + else: + print_check_fails(log,dispersion_check_spc,file_check,"dispersion models") + log.Write("\n"+STARS+"\n") + +def main(): + files = []; bbe_vals = []; clusters = []; command = ' Requested: '; clustering = False + # Get command line inputs. Use -h to list all possible arguments and default values + parser = ArgumentParser() + parser.add_argument("-q", dest="Q", action="store_true", default=False, + help="Quasi-harmonic entropy correction and enthalpy correction applied (default S=Grimme, H=Head-Gordon)") + parser.add_argument("--qs", dest="QS", default="grimme", type=str.lower, metavar="QS",choices=('grimme', 'truhlar'), + help="Type of quasi-harmonic entropy correction (Grimme or Truhlar) (default Grimme)",) + parser.add_argument("--qh", dest="QH", action="store_true", default=False, + help="Type of quasi-harmonic enthalpy correction (Head-Gordon)") + parser.add_argument("-f", dest="freq_cutoff", default=100, type=float, metavar="FREQ_CUTOFF", + help="Cut-off frequency for both entropy and enthalpy (wavenumbers) (default = 100)",) + parser.add_argument("--fs", dest="S_freq_cutoff", default=100.0, type=float, metavar="S_FREQ_CUTOFF", + help="Cut-off frequency for entropy (wavenumbers) (default = 100)") + parser.add_argument("--fh", dest="H_freq_cutoff", default=100.0, type=float, metavar="H_FREQ_CUTOFF", + help="Cut-off frequency for enthalpy (wavenumbers) (default = 100)") + parser.add_argument("-t", dest="temperature", default=298.15, type=float, metavar="TEMP", + help="Temperature (K) (default 298.15)") + parser.add_argument("-c", dest="conc", default=False, type=float, metavar="CONC", + help="Concentration (mol/l) (default 1 atm)") + parser.add_argument("--ti", dest="temperature_interval", default=False, metavar="TI", + help="Initial temp, final temp, step size (K)") + parser.add_argument("-v", dest="freq_scale_factor", default=False, type=float, metavar="SCALE_FACTOR", + help="Frequency scaling factor. If not set, try to find a suitable value in database. If not found, use 1.0") + parser.add_argument("--vmm", dest="mm_freq_scale_factor", default=False, type=float, metavar="MM_SCALE_FACTOR", + help="Additional frequency scaling factor used in ONIOM calculations") + parser.add_argument("--spc", dest="spc", type=str, default=False, metavar="SPC", + help="Indicates single point corrections (default False)") + parser.add_argument("--boltz", dest="boltz", action="store_true", default=False, + help="Show Boltzmann factors") + parser.add_argument("--cpu", dest="cputime", action="store_true", default=False, + help="Total CPU time") + parser.add_argument("--d3", dest="D3", action="store_true", default=False, + help="Zero-damped DFTD3 correction will be computed") + parser.add_argument("--d3bj", dest="D3BJ", action="store_true", default=False, + help="Becke-Johnson damped DFTD3 correction will be computed") + parser.add_argument("--atm", dest="ATM", action="store_true", default=False, + help="Axilrod-Teller-Muto 3-body dispersion correction will be computed") + parser.add_argument("--xyz", dest="xyz", action="store_true", default=False, + help="Write Cartesians to a .xyz file (default False)") + parser.add_argument("--csv", dest="csv", action="store_true", default=False, + help="Write .csv output file format") + parser.add_argument("--imag", dest="imag_freq", action="store_true", default=False, + help="Print imaginary frequencies (default False)") + parser.add_argument("--invertifreq", dest="invert", nargs='?', const=True, default=False, + help="Make low lying imaginary frequencies positive (cutoff > -50.0 wavenumbers)") + parser.add_argument("--freespace", dest="freespace", default="none", type=str, metavar="FREESPACE", + help="Solvent (H2O, toluene, DMF, AcOH, chloroform) (default none)") + parser.add_argument("--dup", dest="duplicate", action="store_true", default=False, + help="Remove possible duplicates from thermochemical analysis") + parser.add_argument("--cosmo", dest="cosmo", default=False, metavar="COSMO-RS", + help="Filename of a COSMO-RS .tab output file") + parser.add_argument("--cosmo_int", dest="cosmo_int", default=False, metavar="COSMO-RS", + help="Filename of a COSMO-RS .tab output file along with a temperature range (K): file.tab,'Initial_T, Final_T'") + parser.add_argument("--output", dest="output", default="output", metavar="OUTPUT", + help="Change the default name of the output file to GoodVibes_\"output\".dat") + parser.add_argument("--pes", dest="pes", default=False, metavar="PES", + help="Tabulate relative values") + parser.add_argument("--nogconf", dest="gconf", action="store_false", default=True, + help="Calculate a free-energy correction related to multi-configurational space (default calculate Gconf)") + parser.add_argument("--ee", dest="ee", default=False, type=str, + help="Tabulate selectivity values (excess, ratio) from a mixture, provide pattern for two types such as *_R*,*_S*") + parser.add_argument("--check", dest="check", action="store_true", default=False, + help="Checks if calculations were done with the same program, level of theory and solvent, as well as detects potential duplicates") + parser.add_argument("--media", dest="media", default=False, metavar="MEDIA", + help="Entropy correction for standard concentration of solvents") + parser.add_argument("--custom_ext", type=str, default='', + help="List of additional file extensions to support, beyond .log or .out, use separated by commas (ie, '.qfi, .gaussian')." + + "It can also be specified with environment variable GOODVIBES_CUSTOM_EXT") + parser.add_argument("--graph", dest='graph', default=False, metavar="GRAPH", + help="Graph a reaction profile based on free energies calculated. ") + parser.add_argument("--ssymm", dest='ssymm',action="store_true", default=False, + help="Turn on the symmetry correction.") + + # Parse Arguments + (options, args) = parser.parse_known_args() + # If requested, turn on head-gordon enthalpy correction + if options.Q: options.QH = True + if options.QH: STARS = " " + "*" * 142 + else: STARS = " " + "*" * 128 + # If necessary, create an xyz file for Cartesians + if options.xyz: xyz = XYZout("Goodvibes","xyz", "output") + # If user has specified different file extensions + if options.custom_ext or os.environ.get('GOODVIBES_CUSTOM_EXT', ''): + custom_extensions = options.custom_ext.split(',') + os.environ.get('GOODVIBES_CUSTOM_EXT', '').split(',') + for ext in custom_extensions: + SUPPORTED_EXTENSIONS.add(ext.strip()) + + # Start a log for the results + log = Logger("Goodvibes", options.output, options.csv) + # Initialize the total CPU time + total_cpu_time, add_days = datetime(100, 1, 1, 00, 00, 00, 00), 0 + if len(args) > 1: + for elem in args: + if elem == 'clust:': + clustering = True; options.boltz = True + nclust = -1 + # Get the filenames from the command line prompt + args = sys.argv[1:] + for elem in args: + if clustering == True: + if elem == 'clust:': + clusters.append([]); nclust += 0 + try: + if os.path.splitext(elem)[1].lower() in SUPPORTED_EXTENSIONS: # Look for file names + for file in glob(elem): + if options.spc is False or options.spc is 'link': + if file is not options.cosmo: + files.append(file) + if clustering == True: + clusters[nclust].append(file) + else: + if file.find('_'+options.spc+".") == -1: + files.append(file) + if clustering == True: + clusters[nclust].append(file) + name, ext = os.path.splitext(file) + if not (os.path.exists(name+'_'+options.spc+'.log') or os.path.exists(name+'_'+options.spc+'.out')) and options.spc != 'link': + sys.exit("\nError! SPC calculation file '{}' not found! Make sure files are named with the convention: 'filename_spc'.\nFor help, use option '-h'\n".format(name+'_'+options.spc)) + elif elem != 'clust:': # Look for requested options + command += elem + ' ' + except IndexError: + pass + + # Start printing results + start = time.strftime("%Y/%m/%d %H:%M:%S", time.localtime()) + log.Write(" GoodVibes v" + __version__ + " " + start + "\n REF: " + goodvibes_ref +"\n") + # Check if user has specified any files, if not quit now + if len(files) == 0: + sys.exit("\nPlease provide GoodVibes with calculation output files on the command line.\nFor help, use option '-h'\n") + if clustering ==True: + command += '(clustering active)' + log.Write(command+'\n\n') + if options.temperature_interval is False: + log.Write(" Temperature = "+str(options.temperature)+" Kelvin") + # If not at standard temp, need to correct the molarity of 1 atmosphere (assuming pressure is still 1 atm) + if options.conc != False: + log.Write(" Concentration = "+str(options.conc)+" mol/l") + else: + options.conc = ATMOS/(GAS_CONSTANT*options.temperature); log.Write(" Pressure = 1 atm") + log.Write('\n All energetic values below shown in Hartree unless otherwise specified.') + # Initial read of files, + # Grab level of theory, solvation model, check for Normal Termination + l_o_t, s_m, progress, orientation, grid = [],[],{},{},{} + for file in files: + lot_sm_prog = read_initial(file) + l_o_t.append(lot_sm_prog[0]) + s_m.append(lot_sm_prog[1]) + progress[file] = lot_sm_prog[2] + orientation[file] = lot_sm_prog[3] + grid[file] = lot_sm_prog[4] + + # Attempt to automatically obtain frequency scale factor, + # Application of freq scale factors requires all outputs to be same level of theory + if options.freq_scale_factor is not False: + if 'ONIOM' not in l_o_t[0]: log.Write("\n User-defined vibrational scale factor "+str(options.freq_scale_factor) + " for " + l_o_t[0] + " level of theory" ) + else: log.Write("\n User-defined vibrational scale factor "+str(options.freq_scale_factor) + " for QM region of " + l_o_t[0]) + else: + # Look for vibrational scaling factor automatically + if all_same(l_o_t): + level = l_o_t[0].upper() + for data in (scaling_data_dict, scaling_data_dict_mod): + if level in data: + options.freq_scale_factor = data[level].zpe_fac + ref = scaling_refs[data[level].zpe_ref] + log.Write("\n\no Found vibrational scaling factor of {:.3f} for {} level of theory\n" + " REF: {}".format(options.freq_scale_factor, l_o_t[0], ref)) + break + else: # Print files and different levels of theory found + files_l_o_t,levels_l_o_t,filtered_calcs_l_o_t = [],[],[] + for file in files: + files_l_o_t.append(file) + for i in l_o_t: + levels_l_o_t.append(i) + filtered_calcs_l_o_t.append(files_l_o_t) + filtered_calcs_l_o_t.append(levels_l_o_t) + print_check_fails(log,filtered_calcs_l_o_t[1],filtered_calcs_l_o_t[0],"levels of theory") + + # Exit program if a comparison of Boltzmann factors is requested and level of theory is not uniform across all files + if not all_same(l_o_t) and (options.boltz is not False or options.ee is not False): + sys.exit("\n\nERROR: When comparing files with Boltzmann factors (with bolts, ee, dr options), the level of theory used should be the same for all files.\n ") + # Exit program if molecular mechanics scaling factor is given and all files are not ONIOM calculations + if options.mm_freq_scale_factor is not False: + if all_same(l_o_t) and 'ONIOM' in l_o_t[0]: + log.Write("\n User-defined vibrational scale factor "+str(options.mm_freq_scale_factor) + " for MM region of " + l_o_t[0]) + log.Write("\n REF: {}".format(oniom_scale_ref)) + else: + sys.exit("\n Option --vmm is only for use in ONIOM calculation output files.\n For help use option '-h'\n") + + if options.freq_scale_factor is False: + options.freq_scale_factor = 1.0 # If no scaling factor is found use 1.0 + if all_same(l_o_t): + log.Write("\n Using vibrational scale factor {} for {} level of theory".format(options.freq_scale_factor,l_o_t[0])) + else: + log.Write("\n Using vibrational scale factor {}: differing levels of theory detected.".format(options.freq_scale_factor)) + # Checks to see whether the available free space of a requested solvent is defined + freespace = get_free_space(options.freespace) + if freespace != 1000.0: + log.Write("\n Specified solvent "+options.freespace+": free volume "+str("%.3f" % (freespace/10.0))+" (mol/l) corrects the translational entropy") + + # Check for implicit solvation + printed_solv_warn = False + for i in s_m: + if ('smd' in i.lower() or 'cpcm'in i.lower()) and not printed_solv_warn: + log.Write("\n\n Caution! Implicit solvation (SMD/CPCM) detected. Enthalpic and entropic terms cannot be safely separated. Use them at your own risk!") + printed_solv_warn = True + + # COSMO-RS temperature interval + if options.cosmo_int is not False: + args = options.cosmo_int.split(',') + cfile = args[0] + cinterval = args[1:] + log.Write('\n\n Reading COSMO-RS file: '+cfile+ ' over a T range of '+cinterval[0]+'-'+cinterval[1]+' K.') + + t_interval,gsolv_dicts = COSMORSout(cfile,files,interval=cinterval) + options.temperature_interval = True + + elif options.cosmo is not False: # Read from COSMO-RS output + try: + cosmo_solv = COSMORSout(options.cosmo, files) + log.Write('\n\n Reading COSMO-RS file: '+options.cosmo) + except ValueError: + cosmo_solv = None + log.Write('\n\n Warning! COSMO-RS file '+options.cosmo+' requested but not found') + + if options.freq_cutoff != 100.0: + options.S_freq_cutoff = options.freq_cutoff + options.H_freq_cutoff = options.freq_cutoff + + # Summary of the quasi-harmonic treatment; print out the relevant reference + log.Write("\n\n Entropic quasi-harmonic treatment: frequency cut-off value of "+str(options.S_freq_cutoff)+" wavenumbers will be applied.") + if options.QS == "grimme": + log.Write("\n QS = Grimme: Using a mixture of RRHO and Free-rotor vibrational entropies."); qs_ref = grimme_ref + elif options.QS == "truhlar": + log.Write("\n QS = Truhlar: Using an RRHO treatment where low frequencies are adjusted to the cut-off value."); qs_ref = truhlar_ref + else: + log.Fatal("\n FATAL ERROR: Unknown quasi-harmonic model "+options.QS+" specified (QS must = grimme or truhlar).") + log.Write("\n REF: " + qs_ref + '\n') + + # Check if qh-H correction should be applied + if options.QH: + log.Write("\n\n Enthalpy quasi-harmonic treatment: frequency cut-off value of "+str(options.H_freq_cutoff)+" wavenumbers will be applied.") + log.Write("\n QH = Head-Gordon: Using an RRHO treatement with an approximation term for vibrational energy.") + qh_ref = head_gordon_ref + log.Write("\n REF: " + qh_ref + '\n') + + # Check if D3 corrections should be applied + if options.D3 != False: + log.Write("\n\n D3-Dispersion energy with zero-damping will be calculated and included in the energy and enthalpy terms.") + log.Write("\n REF: " + d3_ref + '\n') + if options.D3BJ != False: + log.Write("\n\n D3-Dispersion energy with Becke-Johnson damping will be calculated and added to the energy terms.") + log.Write("\n REF: " + d3bj_ref + '\n') + if options.ATM != False: + log.Write("\n The repulsive Axilrod-Teller-Muto 3-body term will be included in the dispersion correction.") + log.Write("\n REF: " + atm_ref + '\n') + + # Check if entropy symmetry correction should be applied + if options.ssymm: + log.Write('\n\n Ssymm requested. Symmetry contribution to entropy to be calculated using S. Patchkovskii\'s \n open source software "Brute Force Symmetry Analyzer" available under GNU General Public License.') + log.Write('\n REF: (C) 1996, 2003 S. Patchkovskii, Serguei.Patchkovskii@sympatico.ca') + log.Write('\n\n Atomic radii used to calculate internal symmetry based on Cambridge Structural Database covalent radii.') + log.Write("\n REF: " + csd_ref + '\n') + + # Whether linked single-point energies are to be used + if options.spc is "True": + log.Write("\n Link job: combining final single point energy with thermal corrections.") + + # Check for special options + inverted_freqs, inverted_files = [], [] + if options.ssymm: + ssymm_option = options.ssymm + else: + ssymm_option = False + if options.mm_freq_scale_factor is not False: + vmm_option = options.mm_freq_scale_factor + else: + vmm_option = False + + # Remove problem files and print errors + for key in progress: + if progress[key] == 'Error': + log.Write("\nx Warning! Error termination found in file {}. Thermochemical data will not be calculated for this file.".format(key)) + files.remove(key) + elif progress[key] == 'Incomplete': + log.Write("\nx Warning! File {} may not have terminated normally or the calculation may still be running. Thermochemical data will not be calculated for this file.".format(key)) + files.remove(key) + + # Loop over all specified output files and compute thermochemistry + for file in files: + if options.cosmo is not False: + cosmo_option = cosmo_solv[file] + else: + cosmo_option = None + + # computes D3 term if requested, which is then sent to calc_bbe as a correction + d3_energy = 0.0 + if options.D3 != False or options.D3BJ != False: + verbose, intermolecular, pairwise, abc_term = False, False, False, False + s6, rs6, s8, bj_a1, bj_a2 = 0.0, 0.0, 0.0, 0.0, 0.0 + functional = level_of_theory(file).split('/')[0] + if options.D3 == True: damp = 'zero' + elif options.D3BJ == True: damp = 'bj' + if options.ATM != False: abc_term = True + try: + fileData = getoutData(file) + d3_calc = D3.calcD3(fileData, functional, s6, rs6, s8, bj_a1, bj_a2, damp, abc_term, intermolecular, pairwise, verbose) + d3_energy = (d3_calc.attractive_r6_vdw + d3_calc.attractive_r8_vdw + d3_calc.repulsive_abc)/KCAL_TO_AU + except: + log.Write('\n ! Dispersion Correction Failed'); d3_energy = 0.0 + bbe = calc_bbe(file, options.QS, options.QH, options.S_freq_cutoff, options.H_freq_cutoff, options.temperature, + options.conc, options.freq_scale_factor, options.freespace, options.spc, options.invert,d3_energy,cosmo=cosmo_option,ssymm=ssymm_option,mm_freq_scale_factor=vmm_option) + + # Populate bbe_vals with indivual bbe entries for each file + bbe_vals.append(bbe) + + # Creates a new dictionary object thermo_data, which attaches the bbe data to each file-name + fileList = [file for file in files] + thermo_data = dict(zip(fileList, bbe_vals)) # The collected thermochemical data for all files + interval_bbe_data, interval_thermo_data = [], [] + + inverted_freqs, inverted_files = [], [] + for file in files: + if len(thermo_data[file].inverted_freqs) > 0: + inverted_freqs.append(thermo_data[file].inverted_freqs) + inverted_files.append(file) + + # Check if user has chosen to make any low lying imaginary frequencies positive + if options.invert is not False: + for i,file in enumerate(inverted_files): + if len(inverted_freqs[i]) == 1: + log.Write("\n\n The following frequency was made positive and used in calculations: " + str(inverted_freqs[i][0]) + " from " + file) + elif len(inverted_freqs[i]) > 1: + log.Write("\n\n The following frequencies were made positive and used in calculations: " + str(inverted_freqs[i]) + " from " + file) + + # Adjust printing according to options requested + if options.spc is not False: STARS += '*' * 14 + if options.cosmo is not False: STARS += '*' * 30 + if options.imag_freq is True: STARS += '*' * 9 + if options.boltz is True: STARS += '*' * 7 + if options.ssymm is True: STARS += '*' * 13 + + # Standard mode: tabulate thermochemistry ouput from file(s) at a single temperature and concentration + if options.temperature_interval is False: + if options.spc is False: + log.Write("\n\n ") + if options.QH: + log.Write('{:<39} {:>13} {:>10} {:>13} {:>13} {:>10} {:>10} {:>13} {:>13}'.format("Structure", "E", "ZPE", "H", "qh-H", "T.S", "T.qh-S", "G(T)", "qh-G(T)"),thermodata=True) else: - if all(getattr(bbe, attrib) for attrib in ["enthalpy", "entropy", "qh_entropy", "gibbs_free_energy", "qh_gibbs_free_energy"]): - log.Write(' {:24.6f} {:10.6f} {:10.6f} {:13.6f} {:13.6f}'.format(bbe.enthalpy, (temp * bbe.entropy), (temp * bbe.qh_entropy), bbe.gibbs_free_energy, bbe.qh_gibbs_free_energy)) - log.Write("\n"+stars+"\n") - - #print CPU usage if requested - if options.cputime != False: log.Write(' {:<13} {:>2} {:>4} {:>2} {:>3} {:>2} {:>4} {:>2} {:>4}\n'.format('TOTAL CPU', total_cpu_time.day + add_days - 1, 'days', total_cpu_time.hour, 'hrs', total_cpu_time.minute, 'mins', total_cpu_time.second, 'secs')) - - # tabulate relative values - if options.pes != False: - PES = get_pes(options.pes, thermo_data, log, options) - # output the relative energy data - zero_vals = [PES.spc_zero, PES.e_zero, PES.zpe_zero, PES.h_zero, options.temperature * PES.ts_zero, options.temperature * PES.qhts_zero, PES.g_zero, PES.qhg_zero] - for i, path in enumerate(PES.path): - - if PES.boltz != False: - e_sum, h_sum, g_sum, qhg_sum = 0.0, 0.0, 0.0, 0.0; sels = [] - for j, e_abs in enumerate(PES.e_abs[i]): - species = [PES.spc_abs[i][j], PES.e_abs[i][j], PES.zpe_abs[i][j], PES.h_abs[i][j], options.temperature * PES.ts_abs[i][j], options.temperature * PES.qhts_abs[i][j], PES.g_abs[i][j], PES.qhg_abs[i][j]] - relative = [species[x]-zero_vals[x] for x in range(len(zero_vals))] - e_sum += math.exp(-relative[1]*j_to_au/GAS_CONSTANT/options.temperature) - h_sum += math.exp(-relative[3]*j_to_au/GAS_CONSTANT/options.temperature) - g_sum += math.exp(-relative[6]*j_to_au/GAS_CONSTANT/options.temperature) - qhg_sum += math.exp(-relative[7]*j_to_au/GAS_CONSTANT/options.temperature) - - if options.spc == False: log.Write("\n " + '{:<39} {:>13} {:>10} {:>13} {:>10} {:>10} {:>13} {:>13}'.format("RXN: "+path+" ("+PES.units+")", "DE", "DZPE", "DH", "T.DS", "T.qh-DS", "DG(T)", "qh-DG(T)")) - else: log.Write("\n " + '{:<39} {:>13} {:>13} {:>10} {:>13} {:>10} {:>10} {:>13} {:>13}'.format("RXN: "+path+" ("+PES.units+")", "DE_SPC", "DE", "DZPE", "DH", "T.DS", "T.qh-DS", "DG(T)_SPC", "qh-DG(T)_SPC")) - log.Write("\n"+stars) - for j, e_abs in enumerate(PES.e_abs[i]): - species = [PES.spc_abs[i][j], PES.e_abs[i][j], PES.zpe_abs[i][j], PES.h_abs[i][j], options.temperature * PES.ts_abs[i][j], options.temperature * PES.qhts_abs[i][j], PES.g_abs[i][j], PES.qhg_abs[i][j]] - #print(species) - relative = [species[x]-zero_vals[x] for x in range(len(zero_vals))] - if PES.units == 'kJ/mol': formatted_list = [j_to_au / 1000.0 * x for x in relative] - else: formatted_list = [kcal_to_au * x for x in relative] # defaults to kcal/mol - if options.spc == False: - formatted_list = formatted_list[1:] - if PES.dps == 1: log.Write("\no "+'{:<39} {:13.1f} {:10.1f} {:13.1f} {:10.1f} {:10.1f} {:13.1f} {:13.1f}'.format(PES.species[i][j], *formatted_list)) - if PES.dps == 2: log.Write("\no "+'{:<39} {:13.2f} {:10.2f} {:13.2f} {:10.2f} {:10.2f} {:13.2f} {:13.2f}'.format(PES.species[i][j], *formatted_list)) - else: - if PES.dps == 1: log.Write("\no "+'{:<39} {:13.1f} {:13.1f} {:10.1f} {:13.1f} {:10.1f} {:10.1f} {:13.1f} {:13.1f}'.format(PES.species[i][j], *formatted_list)) - if PES.dps == 2: log.Write("\no "+'{:<39} {:13.1f} {:13.2f} {:10.2f} {:13.2f} {:10.2f} {:10.2f} {:13.2f} {:13.2f}'.format(PES.species[i][j], *formatted_list)) - - if PES.boltz != False: - boltz = [math.exp(-relative[1]*j_to_au/GAS_CONSTANT/options.temperature)/e_sum, math.exp(-relative[3]*j_to_au/GAS_CONSTANT/options.temperature)/h_sum, math.exp(-relative[6]*j_to_au/GAS_CONSTANT/options.temperature)/g_sum, math.exp(-relative[7]*j_to_au/GAS_CONSTANT/options.temperature)/qhg_sum] - selectivity = [boltz[x]*100.0 for x in range(len(boltz))] - log.Write("\n "+'{:<39} {:13.2f}%{:24.2f}%{:35.2f}%{:13.2f}%'.format('', *selectivity)) - sels.append(selectivity) - if PES.boltz == 'ee' and len(sels) == 2: - ee = [sels[0][x]-sels[1][x] for x in range(len(sels[0]))] - if options.spc == False: log.Write("\n"+stars+"\n "+'{:<39} {:13.1f}%{:24.1f}%{:35.1f}%{:13.1f}%'.format('ee (%)', *ee)) - else: log.Write("\n"+stars+"\n "+'{:<39} {:27.1f} {:24.1f} {:35.1f} {:13.1f} '.format('ee (%)', *ee)) - log.Write("\n"+stars+"\n") - - # Close the log - log.Finalize() - if options.xyz == True: xyz.Finalize() + log.Write('{:<39} {:>13} {:>10} {:>13} {:>10} {:>10} {:>13} {:>13}'.format("Structure", "E", "ZPE", "H", "T.S", "T.qh-S", "G(T)", "qh-G(T)"),thermodata=True) + else: + log.Write("\n\n ") + if options.QH: + log.Write('{:<39} {:>13} {:>13} {:>10} {:>13} {:>13} {:>10} {:>10} {:>13} {:>13}'.format("Structure", "E_SPC", "E", "ZPE", "H_SPC", "qh-H_SPC", "T.S", "T.qh-S", "G(T)_SPC", "qh-G(T)_SPC"),thermodata=True) + else: + log.Write('{:<39} {:>13} {:>13} {:>10} {:>13} {:>10} {:>10} {:>13} {:>13}'.format("Structure", "E_SPC", "E", "ZPE", "H_SPC", "T.S", "T.qh-S", "G(T)_SPC", "qh-G(T)_SPC"),thermodata=True) + if options.cosmo is not False: + log.Write('{:>13} {:>16}'.format("COSMO-RS","COSMO-qh-G(T)"),thermodata=True) + if options.boltz is True: + log.Write('{:>7}'.format("Boltz"),thermodata=True) + if options.imag_freq is True: + log.Write('{:>9}'.format("im freq"),thermodata=True) + if options.ssymm: + log.Write('{:>13}'.format("Point Group"),thermodata=True) + log.Write("\n"+STARS+"") + + # Look for duplicates or enantiomers + if options.duplicate == True: dup_list = check_dup(files, thermo_data) + else: dup_list = [] + + # Boltzmann factors and averaging over clusters + if options.boltz != False: + boltz_facs, weighted_free_energy, boltz_sum = get_boltz(files,thermo_data,clustering,clusters,options.temperature, dup_list) + + for file in files: # Loop over the output files and compute thermochemistry + duplicate = False + if len(dup_list) != 0: + for dup in dup_list: + if dup[0] == file: + duplicate = True + log.Write('\nx {} is a duplicate or enantiomer of {}'.format(dup[0].split('.')[0], dup[1].split('.')[0])) + break + if duplicate == False: + bbe = thermo_data[file] + if options.cputime != False: # Add up CPU times + if hasattr(bbe,"cpu"): + if bbe.cpu != None: + total_cpu_time = addTime(total_cpu_time, bbe.cpu) + if hasattr(bbe,"sp_cpu"): + if bbe.sp_cpu != None: + total_cpu_time = addTime(total_cpu_time, bbe.sp_cpu) + if total_cpu_time.month > 1: + add_days += 31 + + + if options.xyz: # Write Cartesians + xyzdata = getoutData(file) + xyz.Writetext(str(len(xyzdata.ATOMTYPES))) + if hasattr(bbe, "scf_energy"): + xyz.Writetext('{:<39} {:>13} {:13.6f}'.format(os.path.splitext(os.path.basename(file))[0], 'Eopt', bbe.scf_energy)) + else: + xyz.Writetext('{:<39}'.format(os.path.splitext(os.path.basename(file))[0])) + if hasattr(xyzdata, 'CARTESIANS') and hasattr(xyzdata, 'ATOMTYPES'): + xyz.Writecoords(xyzdata.ATOMTYPES, xyzdata.CARTESIANS) + + # Check for possible error in Gaussian calculation of linear molecules which can return 2 rotational constants instead of 3 + if bbe.linear_warning == True: + log.Write("\nx "+'{:<39}'.format(os.path.splitext(os.path.basename(file))[0])) + log.Write(' ---- Caution! Potential invalid calculation of linear molecule from Gaussian') + else: + if hasattr(bbe, "gibbs_free_energy"): + if options.spc is not False: + if bbe.sp_energy != '!': + log.Write("\no ") + log.Write('{:<39}'.format(os.path.splitext(os.path.basename(file))[0]),thermodata=True) + log.Write(' {:13.6f}'.format(bbe.sp_energy),thermodata=True) + if bbe.sp_energy == '!': + log.Write("\nx ") + log.Write('{:<39}'.format(os.path.splitext(os.path.basename(file))[0]),thermodata=True) + log.Write(' {:>13}'.format('----'),thermodata=True) + else: + log.Write("\no ") + log.Write('{:<39}'.format(os.path.splitext(os.path.basename(file))[0]),thermodata=True) + # Gaussian SPC file handling + if hasattr(bbe, "scf_energy") and not hasattr(bbe,"gibbs_free_energy"): + log.Write("\nx "+'{:<39}'.format(os.path.splitext(os.path.basename(file))[0])) + # ORCA spc files + elif not hasattr(bbe, "scf_energy") and not hasattr(bbe,"gibbs_free_energy"): + log.Write("\nx "+'{:<39}'.format(os.path.splitext(os.path.basename(file))[0])) + if hasattr(bbe, "scf_energy"): + log.Write(' {:13.6f}'.format(bbe.scf_energy),thermodata=True) + # No freqs found + if not hasattr(bbe,"gibbs_free_energy"): + log.Write(" Warning! Couldn't find frequency information ...") + else: + if options.media == False: + if all(getattr(bbe, attrib) for attrib in ["enthalpy", "entropy", "qh_entropy", "gibbs_free_energy", "qh_gibbs_free_energy"]): + if options.QH: + log.Write(' {:10.6f} {:13.6f} {:13.6f} {:10.6f} {:10.6f} {:13.6f} {:13.6f}'.format(bbe.zpe, bbe.enthalpy, bbe.qh_enthalpy, (options.temperature * bbe.entropy), (options.temperature * bbe.qh_entropy), bbe.gibbs_free_energy, bbe.qh_gibbs_free_energy),thermodata=True) + else: + log.Write(' {:10.6f} {:13.6f} {:10.6f} {:10.6f} {:13.6f} {:13.6f}'.format(bbe.zpe, bbe.enthalpy, (options.temperature * bbe.entropy), (options.temperature * bbe.qh_entropy), bbe.gibbs_free_energy, bbe.qh_gibbs_free_energy),thermodata=True) + else: + try: + from .media import solvents + except: + from media import solvents + # Media correction based on standard concentration of solvent + if options.media.lower() in solvents and options.media.lower() == os.path.splitext(os.path.basename(file))[0].lower(): + MW_solvent = solvents[options.media.lower()][0] + density_solvent = solvents[options.media.lower()][1] + concentration_solvent = (density_solvent*1000)/MW_solvent + media_correction = -(GAS_CONSTANT/J_TO_AU)*math.log(concentration_solvent) + if all(getattr(bbe, attrib) for attrib in ["enthalpy", "entropy", "qh_entropy", "gibbs_free_energy", "qh_gibbs_free_energy"]): + if options.QH: + log.Write(' {:10.6f} {:13.6f} {:13.6f} {:10.6f} {:10.6f} {:13.6f} {:13.6f}'.format(bbe.zpe, bbe.enthalpy, bbe.qh_enthalpy, (options.temperature * (bbe.entropy+media_correction)), (options.temperature * (bbe.qh_entropy+media_correction)), bbe.gibbs_free_energy+(options.temperature * (-media_correction)), bbe.qh_gibbs_free_energy+(options.temperature * (-media_correction))),thermodata=True) + log.Write(" Solvent") + else: + log.Write(' {:10.6f} {:13.6f} {:10.6f} {:10.6f} {:13.6f} {:13.6f}'.format(bbe.zpe, bbe.enthalpy, (options.temperature * (bbe.entropy+media_correction)), (options.temperature * (bbe.qh_entropy+media_correction)), bbe.gibbs_free_energy+(options.temperature * (-media_correction)), bbe.qh_gibbs_free_energy+(options.temperature * (-media_correction))),thermodata=True) + log.Write(" Solvent") + else: + if all(getattr(bbe, attrib) for attrib in ["enthalpy", "entropy", "qh_entropy", "gibbs_free_energy", "qh_gibbs_free_energy"]): + if options.QH: + log.Write(' {:10.6f} {:13.6f} {:13.6f} {:10.6f} {:10.6f} {:13.6f} {:13.6f}'.format(bbe.zpe, bbe.enthalpy, bbe.qh_enthalpy, (options.temperature * bbe.entropy), (options.temperature * bbe.qh_entropy), bbe.gibbs_free_energy, bbe.qh_gibbs_free_energy),thermodata=True) + else: + log.Write(' {:10.6f} {:13.6f} {:10.6f} {:10.6f} {:13.6f} {:13.6f}'.format(bbe.zpe, bbe.enthalpy, (options.temperature * bbe.entropy), (options.temperature * bbe.qh_entropy), bbe.gibbs_free_energy, bbe.qh_gibbs_free_energy),thermodata=True) + # Append requested options to end of output + if options.cosmo is not False and cosmo_solv != None: + log.Write('{:13.6f} {:16.6f}'.format(cosmo_solv[file],bbe.qh_gibbs_free_energy+cosmo_solv[file])) + if options.boltz is True: + log.Write('{:7.3f}'.format(boltz_facs[file]/boltz_sum),thermodata=True) + if options.imag_freq is True and hasattr(bbe, "im_frequency_wn") == True: + for freq in bbe.im_frequency_wn: + log.Write('{:9.2f}'.format(freq),thermodata=True) + if options.ssymm: + if hasattr(bbe, "qh_gibbs_free_energy") == True: + log.Write('{:>13}'.format(bbe.point_group)) + else: + log.Write('{:>37}'.format('---')) + # Cluster files if requested + if clustering == True: + DASHES = "-" * (len(STARS)-3) + for n, cluster in enumerate(clusters): + for id, structure in enumerate(cluster): + if structure == file: + if id == len(cluster)-1: + log.Write("\n "+DASHES) + log.Write("\n "+'{name:<{var_width}} {gval:13.6f} {weight:6.2f}'.format(name='Boltzmann-weighted Cluster '+alphabet[n].upper(), var_width=len(STARS)-24, gval=weighted_free_energy['cluster-'+alphabet[n].upper()] / boltz_facs['cluster-'+alphabet[n].upper()] , weight=100 * boltz_facs['cluster-'+alphabet[n].upper()]/boltz_sum),thermodata=True) + log.Write("\n "+DASHES) + log.Write("\n"+STARS+"\n") + + # Perform checks for consistent options provided in calculation files (level of theory) + if options.check: + check_files(log,files,thermo_data,options,STARS,l_o_t,orientation,grid) + + # Running a variable temperature analysis of the enthalpy, entropy and the free energy + elif options.temperature_interval != False: + log.Write("\n\n Variable-Temperature analysis of the enthalpy, entropy and the entropy at a constant pressure between") + if options.cosmo_int is False: + temperature_interval = [float(temp) for temp in options.temperature_interval.split(',')] + # If no temperature step was defined, divide the region into 10 + if len(temperature_interval) == 2: + temperature_interval.append((temperature_interval[1]-temperature_interval[0])/10.0) + interval = range(int(temperature_interval[0]), int(temperature_interval[1]+1), int(temperature_interval[2])) + log.Write("\n T init: %.1f, T final: %.1f, T interval: %.1f" % (temperature_interval[0], temperature_interval[1], temperature_interval[2])) + else: + interval = t_interval + log.Write("\n T init: %.1f, T final: %.1f" % (interval[0],interval[-1])) + + if options.QH: + if options.spc and options.cosmo_int: + log.Write("\n\n " + '{:<39} {:>13} {:>24} {:>13} {:>10} {:>10} {:>13} {:>13}'.format("Structure", "Temp/K", "H_SPC", "qh-H_SPC", "T.S", "T.qh-S", "G(T)_SPC", "COSMO-RS-qh-G(T)_SPC"),thermodata=True) + elif options.cosmo_int: + log.Write("\n\n " + '{:<39} {:>13} {:>24} {:>13} {:>10} {:>10} {:>13} {:>13}'.format("Structure", "Temp/K", "H", "qh-H", "T.S", "T.qh-S", "G(T)", "qh-G(T)", "COSMO-RS-qh-G(T)"),thermodata=True) + elif options.spc: + log.Write("\n\n " + '{:<39} {:>13} {:>24} {:>13} {:>10} {:>10} {:>13} {:>13}'.format("Structure", "Temp/K", "H_SPC", "qh-H_SPC", "T.S", "T.qh-S", "G(T)_SPC", "qh-G(T)_SPC"),thermodata=True) + else: + log.Write("\n\n " + '{:<39} {:>13} {:>24} {:>13} {:>10} {:>10} {:>13} {:>13}'.format("Structure", "Temp/K", "H", "qh-H", "T.S", "T.qh-S", "G(T)", "qh-G(T)"),thermodata=True) + else: + if options.spc and options.cosmo_int: + log.Write("\n\n " + '{:<39} {:>13} {:>24} {:>10} {:>10} {:>13} {:>13}'.format("Structure", "Temp/K", "H_SPC", "T.S", "T.qh-S", "G(T)_SPC", "COSMO-RS-qh-G(T)_SPC"),thermodata=True) + elif options.cosmo_int: + log.Write("\n\n " + '{:<39} {:>13} {:>24} {:>10} {:>10} {:>13} {:>13}'.format("Structure", "Temp/K", "H", "T.S", "T.qh-S", "G(T)", "qh-G(T)", "COSMO-RS-qh-G(T)"),thermodata=True) + elif options.spc: + log.Write("\n\n " + '{:<39} {:>13} {:>24} {:>10} {:>10} {:>13} {:>13}'.format("Structure", "Temp/K", "H_SPC", "T.S", "T.qh-S", "G(T)_SPC", "qh-G(T)_SPC"),thermodata=True) + else: + log.Write("\n\n " + '{:<39} {:>13} {:>24} {:>10} {:>10} {:>13} {:>13}'.format("Structure", "Temp/K", "H", "T.S", "T.qh-S", "G(T)", "qh-G(T)"),thermodata=True) + + for h,file in enumerate(files): # Temperature interval + log.Write("\n"+STARS) + interval_bbe_data.append([]) + for i in range(len(interval)): # Iterate through the temperature range + temp, conc, linear_warning = float(interval[i]), ATMOS / GAS_CONSTANT / float(interval[i]),[] + if options.cosmo_int is False: cosmo_option = False + else: cosmo_option = gsolv_dicts[i][file] + if options.cosmo_int is False: + # haven't implemented D3 for this option + bbe = calc_bbe(file, options.QS, options.QH, options.S_freq_cutoff,options.H_freq_cutoff, temp, + conc, options.freq_scale_factor, options.freespace, options.spc, options.invert,0.0,cosmo=cosmo_option) + interval_bbe_data[h].append(bbe) + linear_warning.append(bbe.linear_warning) + if linear_warning == [['Warning! Potential invalid calculation of linear molecule from Gaussian.']]: + log.Write("\nx ") + log.Write('{:<39}'.format(os.path.splitext(os.path.basename(file))[0]),thermodata=True) + log.Write(' Warning! Potential invalid calculation of linear molecule from Gaussian ...') + else: + # Gaussian spc files + if hasattr(bbe, "scf_energy") and not hasattr(bbe,"gibbs_free_energy"): + log.Write("\nx "+'{:<39}'.format(os.path.splitext(os.path.basename(file))[0])) + # ORCA spc files + elif not hasattr(bbe, "scf_energy") and not hasattr(bbe,"gibbs_free_energy"): + log.Write("\nx "+'{:<39}'.format(os.path.splitext(os.path.basename(file))[0])) + if not hasattr(bbe,"gibbs_free_energy"): + log.Write("Warning! Couldn't find frequency information ...") + else: + log.Write("\no ") + log.Write('{:<39} {:13.1f}'.format(os.path.splitext(os.path.basename(file))[0], temp),thermodata=True) + if options.media == False: + if all(getattr(bbe, attrib) for attrib in ["enthalpy", "entropy", "qh_entropy", "gibbs_free_energy", "qh_gibbs_free_energy"]): + if options.QH: + if options.cosmo_int: + log.Write(' {:24.6f} {:13.6f} {:10.6f} {:10.6f} {:13.6f} {:13.6f}'.format(bbe.enthalpy, bbe.qh_enthalpy, (temp * bbe.entropy), (temp * bbe.qh_entropy), bbe.gibbs_free_energy, bbe.cosmo_qhg),thermodata=True) + else: + log.Write(' {:24.6f} {:13.6f} {:10.6f} {:10.6f} {:13.6f} {:13.6f}'.format(bbe.enthalpy, bbe.qh_enthalpy, (temp * bbe.entropy), (temp * bbe.qh_entropy), bbe.gibbs_free_energy, bbe.qh_gibbs_free_energy),thermodata=True) + else: + if options.cosmo_int: + log.Write(' {:24.6f} {:10.6f} {:10.6f} {:13.6f} {:13.6f}'.format(bbe.enthalpy, (temp * bbe.entropy), (temp * bbe.qh_entropy), bbe.gibbs_free_energy, bbe.cosmo_qhg),thermodata=True) + else: + log.Write(' {:24.6f} {:10.6f} {:10.6f} {:13.6f} {:13.6f}'.format(bbe.enthalpy, (temp * bbe.entropy), (temp * bbe.qh_entropy), bbe.gibbs_free_energy, bbe.qh_gibbs_free_energy),thermodata=True) + else: + try: + from .media import solvents + except: + from media import solvents + if options.media.lower() in solvents and options.media.lower() == os.path.splitext(os.path.basename(file))[0].lower(): + MW_solvent = solvents[options.media.lower()][0] + density_solvent = solvents[options.media.lower()][1] + concentration_solvent = (density_solvent*1000)/MW_solvent + media_correction = -(GAS_CONSTANT/J_TO_AU)*math.log(concentration_solvent) + if all(getattr(bbe, attrib) for attrib in ["enthalpy", "entropy", "qh_entropy", "gibbs_free_energy", "qh_gibbs_free_energy"]): + if options.QH: + log.Write(' {:10.6f} {:13.6f} {:13.6f} {:10.6f} {:10.6f} {:13.6f} {:13.6f}'.format(bbe.zpe, bbe.enthalpy, bbe.qh_enthalpy, (temp * (bbe.entropy+media_correction)), (temp * (bbe.qh_entropy+media_correction)), bbe.gibbs_free_energy+(temp * (-media_correction)), bbe.qh_gibbs_free_energy+(temp * (-media_correction)))) + log.Write(" Solvent") + else: + log.Write(' {:10.6f} {:13.6f} {:10.6f} {:10.6f} {:13.6f} {:13.6f}'.format(bbe.zpe, bbe.enthalpy, (temp * (bbe.entropy+media_correction)), (temp * (bbe.qh_entropy+media_correction)), bbe.gibbs_free_energy+(temp * (-media_correction)), bbe.qh_gibbs_free_energy+(temp * (-media_correction)))) + log.Write(" Solvent") + else: + if all(getattr(bbe, attrib) for attrib in ["enthalpy", "entropy", "qh_entropy", "gibbs_free_energy", "qh_gibbs_free_energy"]): + if options.QH: + log.Write(' {:10.6f} {:13.6f} {:13.6f} {:10.6f} {:10.6f} {:13.6f} {:13.6f}'.format(bbe.zpe, bbe.enthalpy, bbe.qh_enthalpy, (temp * bbe.entropy), (temp * bbe.qh_entropy), bbe.gibbs_free_energy, bbe.qh_gibbs_free_energy)) + else: + log.Write(' {:10.6f} {:13.6f} {:10.6f} {:10.6f} {:13.6f} {:13.6f}'.format(bbe.zpe, bbe.enthalpy, (temp * bbe.entropy), (temp * bbe.qh_entropy), bbe.gibbs_free_energy, bbe.qh_gibbs_free_energy)) + log.Write("\n"+STARS+"\n") + + # Print CPU usage if requested + if options.cputime != False: + log.Write(' {:<13} {:>2} {:>4} {:>2} {:>3} {:>2} {:>4} {:>2} {:>4}\n'.format('TOTAL CPU', total_cpu_time.day + add_days - 1, 'days', total_cpu_time.hour, 'hrs', total_cpu_time.minute, 'mins', total_cpu_time.second, 'secs')) + + # Tabulate relative values + if options.pes != False: + if options.gconf: + log.Write('\n Gconf correction requested to be applied to below relative values using quasi-harmonic Boltzmann factors\n') + for key in thermo_data: + if not hasattr(thermo_data[key], "qh_gibbs_free_energy"): + pes_error = "\nWarning! Could not find thermodynamic data for " + key + "\n" + sys.exit(pes_error) + if not hasattr(thermo_data[key], "sp_energy") and options.spc is not False: + pes_error = "\nWarning! Could not find thermodynamic data for " + key + "\n" + sys.exit(pes_error) + # Interval applied to PES + if options.temperature_interval: + STARS=STARS+'*'*22 + for i in range(len(interval)): + bbe_vals = [] + for j in range(len(interval_bbe_data)): + bbe_vals.append(interval_bbe_data[j][i]) + interval_thermo_data.append(dict(zip(fileList, bbe_vals))) + j = 0 + for i in interval: + temp = float(i) + if options.cosmo_int is False: + PES = get_pes(options.pes, interval_thermo_data[j], log, temp, options.gconf, options.QH) + else: + PES = get_pes(options.pes, interval_thermo_data[j], log, temp, options.gconf, options.QH, cosmo=True) + for k, path in enumerate(PES.path): + if options.QH: + zero_vals = [PES.spc_zero[k][0], PES.e_zero[k][0], PES.zpe_zero[k][0], PES.h_zero[k][0], PES.qh_zero[k][0], temp * PES.ts_zero[k][0], temp * PES.qhts_zero[k][0], PES.g_zero[k][0], PES.qhg_zero[k][0]] + else: + zero_vals = [PES.spc_zero[k][0], PES.e_zero[k][0], PES.zpe_zero[k][0], PES.h_zero[k][0], temp * PES.ts_zero[k][0], temp * PES.qhts_zero[k][0], PES.g_zero[k][0], PES.qhg_zero[k][0]] + if options.cosmo_int: + zero_vals.append(PES.cosmo_qhg_abs[k][0]) + if PES.boltz != False: + e_sum, h_sum, g_sum, qhg_sum = 0.0, 0.0, 0.0, 0.0; sels = [] + for l, e_abs in enumerate(PES.e_abs[k]): + if options.QH: + species = [PES.spc_abs[k][l], PES.e_abs[k][l], PES.zpe_abs[k][l], PES.h_abs[k][l], PES.qh_abs[k][l], temp * PES.s_abs[k][l], temp * PES.qs_abs[k][l], PES.g_abs[k][l], PES.qhg_abs[k][l]] + else: + species = [PES.spc_abs[k][l], PES.e_abs[k][l], PES.zpe_abs[k][l], PES.h_abs[k][l], temp * PES.s_abs[k][l], temp* PES.qs_abs[k][l], PES.g_abs[k][l], PES.qhg_abs[k][l]] + relative = [species[x]-zero_vals[x] for x in range(len(zero_vals))] + e_sum += math.exp(-relative[1]*J_TO_AU/GAS_CONSTANT/temp) + h_sum += math.exp(-relative[3]*J_TO_AU/GAS_CONSTANT/temp) + g_sum += math.exp(-relative[7]*J_TO_AU/GAS_CONSTANT/temp) + qhg_sum += math.exp(-relative[8]*J_TO_AU/GAS_CONSTANT/temp) + if options.spc is False: + log.Write("\n " + '{:<40}'.format("RXN: " + path + " (" + PES.units + ") at T: "+str(temp))) + if options.QH and options.cosmo_int: + log.Write('{:>13} {:>10} {:>13} {:>13} {:>10} {:>10} {:>13} {:>13} {:>13}'.format(" DE", "DZPE", "DH", "qh-DH", "T.DS", "T.qh-DS", "DG(T)", "qh-DG(T)", 'COSMO-qh-G(T)'), thermodata=True) + elif options.QH: + log.Write('{:>13} {:>10} {:>13} {:>13} {:>10} {:>10} {:>13} {:>13}'.format(" DE", "DZPE", "DH", "qh-DH", "T.DS", "T.qh-DS", "DG(T)", "qh-DG(T)"), thermodata=True) + elif options.cosmo_int: + log.Write('{:>13} {:>10} {:>13} {:>13} {:>10} {:>10} {:>13} {:>13}'.format(" DE", "DZPE", "DH", "T.DS", "T.qh-DS", "DG(T)", "qh-DG(T)", 'COSMO-qh-G(T)'), thermodata=True) + else: + log.Write('{:>13} {:>10} {:>13} {:>10} {:>10} {:>13} {:>13}'.format(" DE", "DZPE", "DH", "T.DS", "T.qh-DS", "DG(T)", "qh-DG(T)" ), thermodata=True) + else: + log.Write("\n " + '{:<40}'.format("RXN: " + path + " (" + PES.units + ") at T: " +str(temp))) + if options.QH and options.cosmo_int: + log.Write('{:>13} {:>13} {:>10} {:>13} {:>13} {:>10} {:>10} {:>14} {:>14} {:>14}'.format(" DE_SPC", "DE", "DZPE", "DH_SPC", "qh-DH_SPC", "T.DS", "T.qh-DS", "DG(T)_SPC", "qh-DG(T)_SPC", 'COSMO-qh-G(T)_SPC'), thermodata=True) + elif options.QH: + log.Write('{:>13} {:>13} {:>10} {:>13} {:>13} {:>10} {:>10} {:>14} {:>14}'.format(" DE_SPC", "DE", "DZPE", "DH_SPC", "qh-DH_SPC", "T.DS", "T.qh-DS", "DG(T)_SPC", "qh-DG(T)_SPC"), thermodata=True) + elif options.cosmo_int: + log.Write('{:>13} {:>13} {:>10} {:>13} {:>13} {:>10} {:>10} {:>14} {:>14}'.format(" DE_SPC", "DE", "DZPE", "DH_SPC", "T.DS", "T.qh-DS", "DG(T)_SPC", "qh-DG(T)_SPC", 'COSMO-qh-G(T)_SPC'), thermodata=True) + else: + log.Write('{:>13} {:>13} {:>10} {:>13} {:>10} {:>10} {:>14} {:>14}'.format(" DE_SPC", "DE", "DZPE", "DH_SPC", "T.DS", "T.qh-DS", "DG(T)_SPC", "qh-DG(T)_SPC"), thermodata=True) + log.Write("\n"+STARS) + + for l, e_abs in enumerate(PES.e_abs[k]): + if options.QH: + species = [PES.spc_abs[k][l], PES.e_abs[k][l], PES.zpe_abs[k][l], PES.h_abs[k][l], PES.qh_abs[k][l], temp * PES.s_abs[k][l], temp * PES.qs_abs[k][l], PES.g_abs[k][l], PES.qhg_abs[k][l]] + else: + species = [PES.spc_abs[k][l], PES.e_abs[k][l], PES.zpe_abs[k][l], PES.h_abs[k][l], temp * PES.s_abs[k][l], temp * PES.qs_abs[k][l], PES.g_abs[k][l], PES.qhg_abs[k][l]] + if options.cosmo_int: + species.append(PES.cosmo_qhg_abs[k][l]) + relative = [species[x]-zero_vals[x] for x in range(len(zero_vals))] + if PES.units == 'kJ/mol': + formatted_list = [J_TO_AU / 1000.0 * x for x in relative] + else: + formatted_list = [KCAL_TO_AU * x for x in relative] # Defaults to kcal/mol + log.Write("\no ") + if options.spc is False: + formatted_list = formatted_list[1:] + if options.QH and options.cosmo_int: + if PES.dec == 1: + log.Write('{:<39} {:13.1f} {:10.1f} {:13.1f} {:13.1f} {:10.1f} {:10.1f} {:13.1f} {:13.1f} {:13.1f}'.format(PES.species[k][l], *formatted_list), thermodata=True) + if PES.dec == 2: + log.Write('{:<39} {:13.2f} {:10.2f} {:13.2f} {:13.2f} {:10.2f} {:10.2f} {:13.2f} {:13.2f} {:13.2f}'.format(PES.species[k][l], *formatted_list), thermodata=True) + elif options.QH or options.cosmo_int: + if PES.dec == 1: + log.Write('{:<39} {:13.1f} {:10.1f} {:13.1f} {:13.1f} {:10.1f} {:10.1f} {:13.1f} {:13.1f}'.format(PES.species[k][l], *formatted_list), thermodata=True) + if PES.dec == 2: + log.Write('{:<39} {:13.2f} {:10.2f} {:13.2f} {:13.2f} {:10.2f} {:10.2f} {:13.2f} {:13.2f}'.format(PES.species[k][l], *formatted_list), thermodata=True) + else: + if PES.dec == 1: + log.Write('{:<39} {:13.1f} {:10.1f} {:13.1f} {:10.1f} {:10.1f} {:13.1f} {:13.1f}'.format(PES.species[k][l], *formatted_list), thermodata=True) + if PES.dec == 2: + log.Write('{:<39} {:13.2f} {:10.2f} {:13.2f} {:10.2f} {:10.2f} {:13.2f} {:13.2f}'.format(PES.species[k][l], *formatted_list), thermodata=True) + else: + if options.QH and options.cosmo_int: + if PES.dec == 1: + log.Write('{:<39} {:13.1f} {:13.1f} {:10.1f} {:13.1f} {:13.1f} {:10.1f} {:10.1f} {:13.1f} {:13.1f} {:13.1f}'.format(PES.species[k][l], *formatted_list), thermodata=True) + if PES.dec == 2: + log.Write('{:<39} {:13.1f} {:13.2f} {:10.2f} {:13.2f} {:13.2f} {:10.2f} {:10.2f} {:13.2f} {:13.2f} {:13.2f}'.format(PES.species[k][l], *formatted_list), thermodata=True) + elif options.QH or options.cosmo_int: + if PES.dec == 1: + log.Write('{:<39} {:13.1f} {:13.1f} {:10.1f} {:13.1f} {:13.1f} {:10.1f} {:10.1f} {:13.1f} {:13.1f}'.format(PES.species[k][l], *formatted_list), thermodata=True) + if PES.dec == 2: + log.Write('{:<39} {:13.1f} {:13.2f} {:10.2f} {:13.2f} {:13.2f} {:10.2f} {:10.2f} {:13.2f} {:13.2f}'.format(PES.species[k][l], *formatted_list), thermodata=True) + else: + if PES.dec == 1: + log.Write('{:<39} {:13.1f} {:13.1f} {:10.1f} {:13.1f} {:10.1f} {:10.1f} {:13.1f} {:13.1f}'.format(PES.species[k][l], *formatted_list), thermodata=True) + if PES.dec == 2: + log.Write('{:<39} {:13.2f} {:13.2f} {:10.2f} {:13.2f} {:10.2f} {:10.2f} {:13.2f} {:13.2f}'.format(PES.species[k][l], *formatted_list), thermodata=True) + if PES.boltz != False: + boltz = [math.exp(-relative[1]*J_TO_AU/GAS_CONSTANT/options.temperature)/e_sum, math.exp(-relative[3]*J_TO_AU/GAS_CONSTANT/options.temperature)/h_sum, math.exp(-relative[6]*J_TO_AU/GAS_CONSTANT/options.temperature)/g_sum, math.exp(-relative[7]*J_TO_AU/GAS_CONSTANT/options.temperature)/qhg_sum] + selectivity = [boltz[x]*100.0 for x in range(len(boltz))] + log.Write("\n "+'{:<39} {:13.2f}%{:24.2f}%{:35.2f}%{:13.2f}%'.format('', *selectivity)) + sels.append(selectivity) + formatted_list = [round(formatted_list[x],6) for x in range(len(formatted_list))] + if PES.boltz == 'ee' and len(sels) == 2: + ee = [sels[0][x]-sels[1][x] for x in range(len(sels[0]))] + if options.spc is False: + log.Write("\n"+STARS+"\n "+'{:<39} {:13.1f}%{:24.1f}%{:35.1f}%{:13.1f}%'.format('ee (%)', *ee)) + else: + log.Write("\n"+STARS+"\n "+'{:<39} {:27.1f} {:24.1f} {:35.1f} {:13.1f} '.format('ee (%)', *ee)) + log.Write("\n"+STARS+"\n") + j+=1 + else: + if options.cosmo is not False: + PES = get_pes(options.pes, thermo_data, log, options.temperature, options.gconf, options.QH, cosmo=True) + else: + PES = get_pes(options.pes, thermo_data, log, options.temperature, options.gconf, options.QH) + # Output the relative energy data + for i, path in enumerate(PES.path): + if options.QH: + zero_vals = [PES.spc_zero[i][0], PES.e_zero[i][0], PES.zpe_zero[i][0], PES.h_zero[i][0], PES.qh_zero[i][0], options.temperature * PES.ts_zero[i][0], options.temperature * PES.qhts_zero[i][0], PES.g_zero[i][0], PES.qhg_zero[i][0]] + else: + zero_vals = [PES.spc_zero[i][0], PES.e_zero[i][0], PES.zpe_zero[i][0], PES.h_zero[i][0], options.temperature * PES.ts_zero[i][0], options.temperature * PES.qhts_zero[i][0], PES.g_zero[i][0], PES.qhg_zero[i][0]] + if options.cosmo: + zero_vals.append(PES.cosmo_qhg_zero[i][0]) + if PES.boltz != False: + e_sum, h_sum, g_sum, qhg_sum, cosmo_qhg_sum = 0.0, 0.0, 0.0, 0.0, 0.0 + sels = [] + for j, e_abs in enumerate(PES.e_abs[i]): + if options.QH: + species = [PES.spc_abs[i][j], PES.e_abs[i][j], PES.zpe_abs[i][j], PES.h_abs[i][j], PES.qh_abs[i][j], options.temperature * PES.s_abs[i][j], options.temperature * PES.qs_abs[i][j], PES.g_abs[i][j], PES.qhg_abs[i][j]] + else: + species = [PES.spc_abs[i][j], PES.e_abs[i][j], PES.zpe_abs[i][j], PES.h_abs[i][j], options.temperature * PES.s_abs[i][j], options.temperature * PES.qs_abs[i][j], PES.g_abs[i][j], PES.qhg_abs[i][j]] + if options.cosmo: + species.append(PES.cosmo_qhg_abs[i][j]) + relative = [species[x]-zero_vals[x] for x in range(len(zero_vals))] + e_sum += math.exp(-relative[1]*J_TO_AU/GAS_CONSTANT/options.temperature) + h_sum += math.exp(-relative[3]*J_TO_AU/GAS_CONSTANT/options.temperature) + g_sum += math.exp(-relative[7]*J_TO_AU/GAS_CONSTANT/options.temperature) + qhg_sum += math.exp(-relative[8]*J_TO_AU/GAS_CONSTANT/options.temperature) + cosmo_qhg_sum += math.exp(-relative[9]*J_TO_AU/GAS_CONSTANT/options.temperature) + + if options.spc is False: + log.Write("\n " + '{:<40}'.format("RXN: " + path + " (" + PES.units + ") ",)) + if options.QH and options.cosmo: + log.Write('{:>13} {:>10} {:>13} {:>13} {:>10} {:>10} {:>13} {:>13} {:>13}'.format(" DE", "DZPE", "DH", "qh-DH", "T.DS", "T.qh-DS", "DG(T)", "qh-DG(T)", 'COSMO-qh-G(T)'), thermodata=True) + elif options.QH: + log.Write('{:>13} {:>10} {:>13} {:>13} {:>10} {:>10} {:>13} {:>13}'.format(" DE", "DZPE", "DH", "qh-DH", "T.DS", "T.qh-DS", "DG(T)", "qh-DG(T)"), thermodata=True) + elif options.cosmo: + log.Write('{:>13} {:>10} {:>13} {:>13} {:>10} {:>10} {:>13} {:>13}'.format(" DE", "DZPE", "DH", "T.DS", "T.qh-DS", "DG(T)", "qh-DG(T)", 'COSMO-qh-G(T)'), thermodata=True) + else: + log.Write('{:>13} {:>10} {:>13} {:>10} {:>10} {:>13} {:>13}'.format(" DE", "DZPE", "DH", "T.DS", "T.qh-DS", "DG(T)", "qh-DG(T)" ), thermodata=True) + else: + log.Write("\n " + '{:<40}'.format("RXN: " + path + " (" + PES.units + ") ",)) + if options.QH and options.cosmo: + log.Write('{:>13} {:>13} {:>10} {:>13} {:>13} {:>10} {:>10} {:>14} {:>14} {:>14}'.format(" DE_SPC", "DE", "DZPE", "DH_SPC", "qh-DH_SPC", "T.DS", "T.qh-DS", "DG(T)_SPC", "qh-DG(T)_SPC", 'COSMO-qh-G(T)_SPC'), thermodata=True) + elif options.QH: + log.Write('{:>13} {:>13} {:>10} {:>13} {:>13} {:>10} {:>10} {:>14} {:>14}'.format(" DE_SPC", "DE", "DZPE", "DH_SPC", "qh-DH_SPC", "T.DS", "T.qh-DS", "DG(T)_SPC", "qh-DG(T)_SPC"), thermodata=True) + elif options.cosmo: + log.Write('{:>13} {:>13} {:>10} {:>13} {:>13} {:>10} {:>10} {:>14} {:>14}'.format(" DE_SPC", "DE", "DZPE", "DH_SPC", "T.DS", "T.qh-DS", "DG(T)_SPC", "qh-DG(T)_SPC", 'COSMO-qh-G(T)_SPC'), thermodata=True) + else: + log.Write('{:>13} {:>13} {:>10} {:>13} {:>10} {:>10} {:>14} {:>14}'.format(" DE_SPC", "DE", "DZPE", "DH_SPC", "T.DS", "T.qh-DS", "DG(T)_SPC", "qh-DG(T)_SPC"), thermodata=True) + log.Write("\n"+STARS) + + for j, e_abs in enumerate(PES.e_abs[i]): + if options.QH: + species = [PES.spc_abs[i][j], PES.e_abs[i][j], PES.zpe_abs[i][j], PES.h_abs[i][j], PES.qh_abs[i][j], options.temperature * PES.s_abs[i][j], options.temperature * PES.qs_abs[i][j], PES.g_abs[i][j], PES.qhg_abs[i][j]] + else: + species = [PES.spc_abs[i][j], PES.e_abs[i][j], PES.zpe_abs[i][j], PES.h_abs[i][j], options.temperature * PES.s_abs[i][j], options.temperature * PES.qs_abs[i][j], PES.g_abs[i][j], PES.qhg_abs[i][j]] + if options.cosmo: + species.append(PES.cosmo_qhg_abs[i][j]) + relative = [species[x]-zero_vals[x] for x in range(len(zero_vals))] + if PES.units == 'kJ/mol': + formatted_list = [J_TO_AU / 1000.0 * x for x in relative] + else: + formatted_list = [KCAL_TO_AU * x for x in relative] # Defaults to kcal/mol + log.Write("\no ") + if options.spc is False: + formatted_list = formatted_list[1:] + if options.QH and options.cosmo: + if PES.dec == 1: + log.Write('{:<39} {:13.1f} {:10.1f} {:13.1f} {:13.1f} {:10.1f} {:10.1f} {:13.1f} {:13.1f} {:13.1f}'.format(PES.species[i][j], *formatted_list), thermodata=True) + if PES.dec == 2: + log.Write('{:<39} {:13.2f} {:10.2f} {:13.2f} {:13.2f} {:10.2f} {:10.2f} {:13.2f} {:13.2f} {:13.2f}'.format(PES.species[i][j], *formatted_list), thermodata=True) + elif options.QH or options.cosmo: + if PES.dec == 1: + log.Write('{:<39} {:13.1f} {:10.1f} {:13.1f} {:13.1f} {:10.1f} {:10.1f} {:13.1f} {:13.1f}'.format(PES.species[i][j], *formatted_list), thermodata=True) + if PES.dec == 2: + log.Write('{:<39} {:13.2f} {:10.2f} {:13.2f} {:13.2f} {:10.2f} {:10.2f} {:13.2f} {:13.2f}'.format(PES.species[i][j], *formatted_list), thermodata=True) + else: + if PES.dec == 1: + log.Write('{:<39} {:13.1f} {:10.1f} {:13.1f} {:10.1f} {:10.1f} {:13.1f} {:13.1f}'.format(PES.species[i][j], *formatted_list), thermodata=True) + if PES.dec == 2: + log.Write('{:<39} {:13.2f} {:10.2f} {:13.2f} {:10.2f} {:10.2f} {:13.2f} {:13.2f}'.format(PES.species[i][j], *formatted_list), thermodata=True) + else: + if options.QH and options.cosmo: + if PES.dec == 1: + log.Write('{:<39} {:13.1f} {:13.1f} {:10.1f} {:13.1f} {:13.1f} {:10.1f} {:10.1f} {:13.1f} {:13.1f} {:13.1f}'.format(PES.species[i][j], *formatted_list), thermodata=True) + if PES.dec == 2: + log.Write('{:<39} {:13.1f} {:13.2f} {:10.2f} {:13.2f} {:13.2f} {:10.2f} {:10.2f} {:13.2f} {:13.2f} {:13.2f}'.format(PES.species[i][j], *formatted_list), thermodata=True) + elif options.QH or options.cosmo: + if PES.dec == 1: + log.Write('{:<39} {:13.1f} {:13.1f} {:10.1f} {:13.1f} {:13.1f} {:10.1f} {:10.1f} {:13.1f} {:13.1f}'.format(PES.species[i][j], *formatted_list), thermodata=True) + if PES.dec == 2: + log.Write('{:<39} {:13.1f} {:13.2f} {:10.2f} {:13.2f} {:13.2f} {:10.2f} {:10.2f} {:13.2f} {:13.2f}'.format(PES.species[i][j], *formatted_list), thermodata=True) + else: + if PES.dec == 1: + log.Write('{:<39} {:13.1f} {:13.1f} {:10.1f} {:13.1f} {:10.1f} {:10.1f} {:13.1f} {:13.1f}'.format(PES.species[i][j], *formatted_list), thermodata=True) + if PES.dec == 2: + log.Write('{:<39} {:13.2f} {:13.2f} {:10.2f} {:13.2f} {:10.2f} {:10.2f} {:13.2f} {:13.2f}'.format(PES.species[i][j], *formatted_list), thermodata=True) + if PES.boltz != False: + boltz = [math.exp(-relative[1]*J_TO_AU/GAS_CONSTANT/options.temperature)/e_sum, math.exp(-relative[3]*J_TO_AU/GAS_CONSTANT/options.temperature)/h_sum, math.exp(-relative[6]*J_TO_AU/GAS_CONSTANT/options.temperature)/g_sum, math.exp(-relative[7]*J_TO_AU/GAS_CONSTANT/options.temperature)/qhg_sum] + selectivity = [boltz[x]*100.0 for x in range(len(boltz))] + log.Write("\n "+'{:<39} {:13.2f}%{:24.2f}%{:35.2f}%{:13.2f}%'.format('', *selectivity)) + sels.append(selectivity) + formatted_list = [round(formatted_list[x],6) for x in range(len(formatted_list))] + if PES.boltz == 'ee' and len(sels) == 2: + ee = [sels[0][x]-sels[1][x] for x in range(len(sels[0]))] + if options.spc is False: + log.Write("\n"+STARS+"\n "+'{:<39} {:13.1f}%{:24.1f}%{:35.1f}%{:13.1f}%'.format('ee (%)', *ee)) + else: + log.Write("\n"+STARS+"\n "+'{:<39} {:27.1f} {:24.1f} {:35.1f} {:13.1f} '.format('ee (%)', *ee)) + log.Write("\n"+STARS+"\n") + + # Compute enantiomeric excess + if options.ee is not False: + SELEC_STARS = " " + '*' * 109 + boltz_facs, weighted_free_energy, boltz_sum = get_boltz(files,thermo_data,clustering,clusters,options.temperature, dup_list) + ee,er,ratio, dd_free_energy,failed,preference = get_selectivity(options.ee,files,boltz_facs,boltz_sum,options.temperature,log, dup_list) + if not failed: + log.Write("\n " + '{:<39} {:>13} {:>13} {:>13} {:>13} {:>13}'.format("Selectivity", "Excess (%)", "Ratio (%)","Ratio","Major Iso", "ddG"), thermodata=True) + log.Write("\n"+SELEC_STARS) + log.Write('\no {:<40} {:13.2f} {:>13} {:>13} {:>13} {:13.2f}'.format('',ee,er,ratio,preference,dd_free_energy), thermodata=True) + log.Write("\n"+SELEC_STARS+"\n") + # Graph reaction profiles + if options.graph is not False: + try: + import matplotlib.pyplot as plt + except ImportError: + log.Write("\n\n Warning! matplotlib module is not installed, reaction profile will not be graphed.") + log.Write("\n To install matplotlib, run the following commands: \n\t python -m pip install -U pip" + + "\n\t python -m pip install -U matplotlib\n\n") + for key in thermo_data: + if not hasattr(thermo_data[key], "qh_gibbs_free_energy"): + pes_error = "\nWarning! Could not find thermodynamic data for " + key + "\n" + sys.exit(pes_error) + if not hasattr(thermo_data[key], "sp_energy") and options.spc is not False: + pes_error = "\nWarning! Could not find thermodynamic data for " + key + "\n" + sys.exit(pes_error) + + graph_data = get_pes(options.graph, thermo_data, log, options.temperature, options.gconf, options.QH) + graph_reaction_profile(graph_data,log,options,plt) + + # Close the log + log.Finalize() + if options.xyz: xyz.Finalize() if __name__ == "__main__": main() diff --git a/goodvibes/examples/benzene.out b/goodvibes/examples/benzene.out new file mode 100644 index 0000000..180636d --- /dev/null +++ b/goodvibes/examples/benzene.out @@ -0,0 +1,2381 @@ +Job Start Time: Fri Jan 4 17:32:19 MST 2019 +SLURM Job ID: 1600975 +SLURM Job Name: benzene_Monomer + Entering Gaussian System, Link 0=/projects/jvalegre@colostate.edu/g16/g16 + Initial command: + /projects/jvalegre@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/jvalegre@colostate.edu/1600975/Gau-103727.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/1600975/" + Entering Link 1 = /projects/jvalegre@colostate.edu/g16/l1.exe PID= 103729. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 4-Jan-2019 + ****************************************** + %chk=Inaawsadcnloang.chk + %mem=96GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ---------------------------------------------------------------------- + # opt=maxcycles=200 freq=noraman m062x geom=connectivity def2tzvpp emp + iricaldispersion=gd3 + ---------------------------------------------------------------------- + 1/6=200,18=20,19=15,26=3,38=1,57=2/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ------- + Benzene + ------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -1.20844 -2.2969 0. + C 0.18672 -2.2969 0. + C 0.88425 -1.08915 0. + C 0.1866 0.11936 -0.0012 + C -1.20822 0.11928 -0.00168 + C -1.90583 -1.08892 -0.00068 + H -1.7582 -3.24922 0.00045 + H 0.73622 -3.24941 0.00132 + H 1.98393 -1.08907 0.00063 + H 0.7368 1.0715 -0.00126 + H -1.75835 1.07156 -0.00263 + H -3.00543 -1.08874 -0.00086 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! + ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! + ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! + ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! + ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! + ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! + ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! + ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! + ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! + ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! + ! R11 R(5,11) 1.0998 estimate D2E/DX2 ! + ! R12 R(6,12) 1.0996 estimate D2E/DX2 ! + ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! + ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! + ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! + ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! + ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! + ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! + ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! + ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! + ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! + ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! + ! A11 A(3,4,10) 119.9811 estimate D2E/DX2 ! + ! A12 A(5,4,10) 120.0249 estimate D2E/DX2 ! + ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! + ! A14 A(4,5,11) 120.0113 estimate D2E/DX2 ! + ! A15 A(6,5,11) 119.984 estimate D2E/DX2 ! + ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! + ! A17 A(1,6,12) 120.008 estimate D2E/DX2 ! + ! A18 A(5,6,12) 119.992 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! + ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! + ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! + ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! + ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! + ! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! + ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! + ! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! + ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! + ! D10 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! + ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! + ! D12 D(8,2,3,9) 0.041 estimate D2E/DX2 ! + ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! + ! D14 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! + ! D15 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! + ! D16 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! + ! D17 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! + ! D18 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! + ! D19 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! + ! D20 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! + ! D21 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! + ! D22 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! + ! D23 D(11,5,6,1) 179.975 estimate D2E/DX2 ! + ! D24 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 100 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.208444 -2.296900 0.000000 + 2 6 0 0.186716 -2.296900 0.000000 + 3 6 0 0.884254 -1.089149 0.000000 + 4 6 0 0.186600 0.119360 -0.001199 + 5 6 0 -1.208225 0.119282 -0.001678 + 6 6 0 -1.905826 -1.088924 -0.000682 + 7 1 0 -1.758203 -3.249217 0.000450 + 8 1 0 0.736224 -3.249413 0.001315 + 9 1 0 1.983934 -1.089069 0.000634 + 10 1 0 0.736800 1.071503 -0.001258 + 11 1 0 -1.758347 1.071563 -0.002631 + 12 1 0 -3.005430 -1.088741 -0.000862 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395160 0.000000 + 3 C 2.416205 1.394712 0.000000 + 4 C 2.790065 2.416260 1.395427 0.000000 + 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 + 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 + 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 + 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 + 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 + 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 + 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 + 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.165331 0.000000 + 8 H 3.412938 2.494427 0.000000 + 9 H 3.889760 4.320860 2.494768 0.000000 + 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 + 11 H 2.165516 4.320781 4.989362 4.321228 2.495147 + 12 H 1.099604 2.494641 4.320704 4.989364 4.320988 + 11 12 + 11 H 0.000000 + 12 H 2.494420 0.000000 + Stoichiometry C6H6 + Framework group C1[X(C6H6)] + Deg. of freedom 30 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.176717 -1.383752 0.000005 + 2 6 0 1.110106 -0.844719 -0.000364 + 3 6 0 1.286853 0.538749 0.000194 + 4 6 0 0.176454 1.383870 -0.000075 + 5 6 0 -1.110031 0.844894 -0.000185 + 6 6 0 -1.286660 -0.539018 0.000252 + 7 1 0 -0.315850 -2.474525 0.000015 + 8 1 0 1.984957 -1.510960 0.000218 + 9 1 0 2.301110 0.963694 0.000537 + 10 1 0 0.316060 2.474652 0.000306 + 11 1 0 -1.985358 1.510684 -0.000405 + 12 1 0 -2.300948 -0.963691 0.000364 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.6865650 5.6862640 2.8432074 + Standard basis: def2TZVPP (5D, 7F) + There are 306 symmetry adapted cartesian basis functions of A symmetry. + There are 270 symmetry adapted basis functions of A symmetry. + 270 basis functions, 408 primitive gaussians, 306 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 203.0307491037 Hartrees. + NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 203.0306194187 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12156. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 270 RedAO= T EigKep= 1.07D-05 NBF= 270 + NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 + ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Keep R1 ints in memory in canonical form, NReq=696554761. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RM062X) = -232.225733498 A.U. after 11 cycles + NFock= 11 Conv=0.25D-08 -V/T= 2.0062 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.54624 -10.54590 -10.54589 -10.54510 -10.54510 + Alpha occ. eigenvalues -- -10.54472 -0.95805 -0.84098 -0.84094 -0.68327 + Alpha occ. eigenvalues -- -0.68322 -0.59673 -0.52923 -0.51273 -0.48595 + Alpha occ. eigenvalues -- -0.48594 -0.43963 -0.40140 -0.40132 -0.30881 + Alpha occ. eigenvalues -- -0.30877 + Alpha virt. eigenvalues -- 0.02111 0.02116 0.07937 0.11161 0.11161 + Alpha virt. eigenvalues -- 0.13712 0.13713 0.15275 0.17914 0.18951 + Alpha virt. eigenvalues -- 0.24108 0.24360 0.24645 0.24647 0.26199 + Alpha virt. eigenvalues -- 0.26200 0.28317 0.28318 0.30438 0.30444 + Alpha virt. eigenvalues -- 0.36166 0.36565 0.36566 0.39395 0.39398 + Alpha virt. eigenvalues -- 0.40797 0.44488 0.44534 0.44535 0.45690 + Alpha virt. eigenvalues -- 0.46747 0.46749 0.48447 0.49112 0.52067 + Alpha virt. eigenvalues -- 0.53056 0.53062 0.54233 0.54240 0.66973 + Alpha virt. eigenvalues -- 0.66976 0.69172 0.70974 0.70975 0.71980 + Alpha virt. eigenvalues -- 0.73245 0.78095 0.78096 0.79991 0.79993 + Alpha virt. eigenvalues -- 0.83914 0.85007 0.91073 0.92893 0.96279 + Alpha virt. eigenvalues -- 0.98714 0.98718 1.02019 1.02055 1.02058 + Alpha virt. eigenvalues -- 1.03519 1.03519 1.11289 1.11294 1.11584 + Alpha virt. eigenvalues -- 1.11586 1.20959 1.21168 1.21171 1.22397 + Alpha virt. eigenvalues -- 1.22401 1.24874 1.27978 1.31449 1.31452 + Alpha virt. eigenvalues -- 1.31561 1.31563 1.36701 1.36703 1.39161 + Alpha virt. eigenvalues -- 1.39165 1.39559 1.47598 1.49545 1.49549 + Alpha virt. eigenvalues -- 1.49561 1.52283 1.56194 1.56197 1.59917 + Alpha virt. eigenvalues -- 1.61172 1.64348 1.64353 1.71250 1.71251 + Alpha virt. eigenvalues -- 1.79423 1.79427 1.81586 1.81592 1.90344 + Alpha virt. eigenvalues -- 1.93421 1.94804 1.94815 1.96757 1.97318 + Alpha virt. eigenvalues -- 2.04853 2.04863 2.11954 2.28908 2.30365 + Alpha virt. eigenvalues -- 2.30367 2.32194 2.38328 2.38339 2.38835 + Alpha virt. eigenvalues -- 2.38840 2.51649 2.55015 2.61709 2.64035 + Alpha virt. eigenvalues -- 2.64038 2.69119 2.71248 2.71249 2.74913 + Alpha virt. eigenvalues -- 2.76922 2.76923 2.81084 2.81090 2.81691 + Alpha virt. eigenvalues -- 2.81699 2.91232 2.93330 2.93332 2.97906 + Alpha virt. eigenvalues -- 3.02955 3.02959 3.03100 3.04249 3.04254 + Alpha virt. eigenvalues -- 3.06528 3.06534 3.06669 3.11567 3.11579 + Alpha virt. eigenvalues -- 3.13399 3.13522 3.13528 3.16810 3.16811 + Alpha virt. eigenvalues -- 3.24293 3.28452 3.28457 3.28783 3.28784 + Alpha virt. eigenvalues -- 3.30901 3.32712 3.34189 3.37586 3.37592 + Alpha virt. eigenvalues -- 3.38273 3.39719 3.39725 3.46197 3.46208 + Alpha virt. eigenvalues -- 3.51985 3.51989 3.52722 3.54909 3.57461 + Alpha virt. eigenvalues -- 3.67302 3.68603 3.71303 3.72096 3.72102 + Alpha virt. eigenvalues -- 3.72551 3.72555 3.74663 3.76709 3.76860 + Alpha virt. eigenvalues -- 3.77517 3.77520 3.82042 3.82055 3.84471 + Alpha virt. eigenvalues -- 3.84472 3.92849 3.92854 4.00774 4.02602 + Alpha virt. eigenvalues -- 4.02607 4.07851 4.10588 4.10597 4.13275 + Alpha virt. eigenvalues -- 4.15025 4.17372 4.17395 4.21150 4.21164 + Alpha virt. eigenvalues -- 4.23066 4.24033 4.24037 4.24900 4.24916 + Alpha virt. eigenvalues -- 4.39687 4.39691 4.49844 4.52940 4.55349 + Alpha virt. eigenvalues -- 4.55351 4.58960 4.59044 4.59059 4.64560 + Alpha virt. eigenvalues -- 4.67817 4.67821 4.69859 4.69882 4.72065 + Alpha virt. eigenvalues -- 4.78738 4.90982 4.90987 4.96664 5.03558 + Alpha virt. eigenvalues -- 5.03563 5.10462 5.10463 5.14087 5.24868 + Alpha virt. eigenvalues -- 5.24871 5.34271 5.38709 5.43291 5.43302 + Alpha virt. eigenvalues -- 5.51131 5.66355 5.66362 5.69559 6.01994 + Alpha virt. eigenvalues -- 6.02001 6.11223 6.62217 22.47576 23.20013 + Alpha virt. eigenvalues -- 23.20046 23.28667 23.28707 24.09294 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.851778 0.531530 -0.054418 -0.041068 -0.054417 0.531955 + 2 C 0.531530 4.851600 0.531992 -0.054437 -0.041075 -0.054431 + 3 C -0.054418 0.531992 4.851687 0.531506 -0.054414 -0.041066 + 4 C -0.041068 -0.054437 0.531506 4.851779 0.532033 -0.054441 + 5 C -0.054417 -0.041075 -0.054414 0.532033 4.851607 0.531531 + 6 C 0.531955 -0.054431 -0.041066 -0.054441 0.531531 4.851638 + 7 H 0.404271 -0.023135 0.002403 0.000582 0.002412 -0.023113 + 8 H -0.023151 0.404273 -0.023090 0.002413 0.000582 0.002406 + 9 H 0.002413 -0.023093 0.404261 -0.023135 0.002400 0.000583 + 10 H 0.000582 0.002404 -0.023163 0.404240 -0.023075 0.002411 + 11 H 0.002403 0.000583 0.002411 -0.023079 0.404235 -0.023141 + 12 H -0.023106 0.002411 0.000582 0.002405 -0.023142 0.404291 + 7 8 9 10 11 12 + 1 C 0.404271 -0.023151 0.002413 0.000582 0.002403 -0.023106 + 2 C -0.023135 0.404273 -0.023093 0.002404 0.000583 0.002411 + 3 C 0.002403 -0.023090 0.404261 -0.023163 0.002411 0.000582 + 4 C 0.000582 0.002413 -0.023135 0.404240 -0.023079 0.002405 + 5 C 0.002412 0.000582 0.002400 -0.023075 0.404235 -0.023142 + 6 C -0.023113 0.002406 0.000583 0.002411 -0.023141 0.404291 + 7 H 0.513545 -0.002550 -0.000314 0.000081 -0.000315 -0.002556 + 8 H -0.002550 0.513549 -0.002564 -0.000315 0.000081 -0.000315 + 9 H -0.000314 -0.002564 0.513513 -0.002540 -0.000314 0.000081 + 10 H 0.000081 -0.000315 -0.002540 0.513534 -0.002560 -0.000314 + 11 H -0.000315 0.000081 -0.000314 -0.002560 0.513545 -0.002553 + 12 H -0.002556 -0.000315 0.000081 -0.000314 -0.002553 0.513533 + Mulliken charges: + 1 + 1 C -0.128771 + 2 C -0.128623 + 3 C -0.128691 + 4 C -0.128797 + 5 C -0.128677 + 6 C -0.128623 + 7 H 0.128689 + 8 H 0.128681 + 9 H 0.128712 + 10 H 0.128715 + 11 H 0.128704 + 12 H 0.128682 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.000083 + 2 C 0.000058 + 3 C 0.000021 + 4 C -0.000082 + 5 C 0.000027 + 6 C 0.000059 + Electronic spatial extent (au): = 460.7626 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= -0.0002 Z= 0.0008 Tot= 0.0008 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -31.8719 YY= -31.8724 ZZ= -40.1379 + XY= 0.0010 XZ= 0.0018 YZ= -0.0001 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.7554 YY= 2.7550 ZZ= -5.5105 + XY= 0.0010 XZ= 0.0018 YZ= -0.0001 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0050 YYY= -0.0035 ZZZ= 0.0012 XYY= 0.0052 + XXY= 0.0023 XXZ= 0.0042 XZZ= -0.0002 YZZ= -0.0013 + YYZ= 0.0031 XYZ= 0.0018 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -274.2580 YYYY= -274.2461 ZZZZ= -47.7036 XXXY= 0.0040 + XXXZ= 0.0107 YYYX= 0.0068 YYYZ= 0.0031 ZZZX= 0.0023 + ZZZY= -0.0001 XXYY= -91.4191 XXZZ= -64.6598 YYZZ= -64.6578 + XXYZ= -0.0036 YYXZ= 0.0055 ZZXY= 0.0002 + N-N= 2.030306194187D+02 E-N=-9.440400148348D+02 KE= 2.308001411705D+02 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12156. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.002447816 -0.004391869 -0.000019129 + 2 6 0.002434703 -0.004531121 0.000129415 + 3 6 0.004971612 0.000327067 -0.000056341 + 4 6 0.002760763 0.004144522 0.000038453 + 5 6 -0.002676402 0.004406661 0.000017160 + 6 6 -0.005014636 0.000116481 -0.000058823 + 7 1 0.005892585 0.010193816 0.000000442 + 8 1 -0.005876901 0.010224238 -0.000051367 + 9 1 -0.011811134 -0.000005965 -0.000008443 + 10 1 -0.005946120 -0.010216281 -0.000016992 + 11 1 0.005952830 -0.010259025 0.000017825 + 12 1 0.011760516 -0.000008525 0.000007800 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011811134 RMS 0.005241574 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.011861009 RMS 0.004533754 + Search for a local minimum. + Step number 1 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 + Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 + Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 + Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 + RFO step: Lambda=-3.04318235D-03 EMin= 2.15189824D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.01707629 RMS(Int)= 0.00000372 + Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000011 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63647 -0.00678 0.00000 -0.01450 -0.01450 2.62197 + R2 2.63584 -0.00667 0.00000 -0.01424 -0.01424 2.62160 + R3 2.07796 -0.01177 0.00000 -0.03460 -0.03460 2.04336 + R4 2.63562 -0.00662 0.00000 -0.01415 -0.01415 2.62147 + R5 2.07805 -0.01179 0.00000 -0.03466 -0.03466 2.04339 + R6 2.63697 -0.00698 0.00000 -0.01496 -0.01496 2.62201 + R7 2.07809 -0.01181 0.00000 -0.03472 -0.03472 2.04338 + R8 2.63584 -0.00668 0.00000 -0.01429 -0.01429 2.62154 + R9 2.07809 -0.01182 0.00000 -0.03474 -0.03474 2.04335 + R10 2.63643 -0.00680 0.00000 -0.01454 -0.01454 2.62188 + R11 2.07825 -0.01186 0.00000 -0.03487 -0.03487 2.04337 + R12 2.07795 -0.01176 0.00000 -0.03456 -0.03456 2.04339 + A1 2.09437 -0.00001 0.00000 0.00002 0.00002 2.09439 + A2 2.09435 -0.00000 0.00000 -0.00005 -0.00005 2.09429 + A3 2.09447 0.00001 0.00000 0.00003 0.00003 2.09450 + A4 2.09455 -0.00004 0.00000 -0.00014 -0.00014 2.09440 + A5 2.09406 0.00004 0.00000 0.00019 0.00019 2.09425 + A6 2.09458 -0.00000 0.00000 -0.00004 -0.00004 2.09453 + A7 2.09429 0.00003 0.00000 0.00010 0.00010 2.09439 + A8 2.09462 -0.00002 0.00000 -0.00008 -0.00008 2.09453 + A9 2.09427 -0.00001 0.00000 -0.00002 -0.00002 2.09426 + A10 2.09429 0.00003 0.00000 0.00010 0.00010 2.09439 + A11 2.09407 0.00002 0.00000 0.00018 0.00018 2.09425 + A12 2.09483 -0.00005 0.00000 -0.00028 -0.00028 2.09455 + A13 2.09448 -0.00001 0.00000 -0.00007 -0.00007 2.09441 + A14 2.09459 -0.00002 0.00000 -0.00011 -0.00011 2.09448 + A15 2.09411 0.00003 0.00000 0.00018 0.00018 2.09430 + A16 2.09440 -0.00001 0.00000 -0.00000 -0.00001 2.09439 + A17 2.09453 -0.00000 0.00000 -0.00004 -0.00004 2.09450 + A18 2.09426 0.00001 0.00000 0.00004 0.00004 2.09430 + D1 0.00056 -0.00002 0.00000 -0.00064 -0.00064 -0.00008 + D2 3.14078 0.00002 0.00000 0.00083 0.00083 -3.14158 + D3 -3.14112 -0.00001 0.00000 -0.00061 -0.00061 3.14146 + D4 -0.00091 0.00002 0.00000 0.00086 0.00086 -0.00005 + D5 0.00026 -0.00001 0.00000 -0.00032 -0.00032 -0.00006 + D6 3.14140 0.00001 0.00000 0.00025 0.00025 -3.14153 + D7 -3.14124 -0.00001 0.00000 -0.00035 -0.00035 -3.14159 + D8 -0.00010 0.00001 0.00000 0.00022 0.00022 0.00012 + D9 -0.00099 0.00003 0.00000 0.00114 0.00114 0.00014 + D10 3.14093 0.00002 0.00000 0.00076 0.00076 -3.14150 + D11 -3.14120 -0.00001 0.00000 -0.00033 -0.00033 -3.14153 + D12 0.00072 -0.00002 0.00000 -0.00071 -0.00071 0.00001 + D13 0.00060 -0.00002 0.00000 -0.00068 -0.00068 -0.00008 + D14 -3.14153 -0.00000 0.00000 -0.00016 -0.00016 3.14150 + D15 -3.14132 -0.00001 0.00000 -0.00030 -0.00030 3.14157 + D16 -0.00026 0.00001 0.00000 0.00022 0.00022 -0.00004 + D17 0.00023 -0.00001 0.00000 -0.00028 -0.00028 -0.00005 + D18 -3.14158 0.00000 0.00000 0.00010 0.00010 -3.14149 + D19 -3.14083 -0.00002 0.00000 -0.00080 -0.00080 3.14155 + D20 0.00054 -0.00001 0.00000 -0.00042 -0.00042 0.00012 + D21 -0.00066 0.00002 0.00000 0.00078 0.00078 0.00012 + D22 3.14138 0.00001 0.00000 0.00021 0.00021 -3.14159 + D23 3.14116 0.00001 0.00000 0.00040 0.00040 3.14155 + D24 0.00001 -0.00000 0.00000 -0.00017 -0.00017 -0.00016 + Item Value Threshold Converged? + Maximum Force 0.011861 0.000450 NO + RMS Force 0.004534 0.000300 NO + Maximum Displacement 0.049291 0.001800 NO + RMS Displacement 0.017076 0.001200 NO + Predicted change in Energy=-1.534497D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.204614 -2.290315 0.000064 + 2 6 0 0.182871 -2.290374 0.000547 + 3 6 0 0.876541 -1.089038 -0.000086 + 4 6 0 0.182844 0.112613 -0.001029 + 5 6 0 -1.204417 0.112671 -0.001436 + 6 6 0 -1.898201 -1.088852 -0.000962 + 7 1 0 -1.745210 -3.226780 0.000432 + 8 1 0 0.723352 -3.226921 0.001338 + 9 1 0 1.957851 -1.088940 0.000207 + 10 1 0 0.723671 1.048937 -0.001434 + 11 1 0 -1.745112 1.049086 -0.002271 + 12 1 0 -2.979518 -1.088690 -0.001282 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.387485 0.000000 + 3 C 2.402972 1.387223 0.000000 + 4 C 2.774726 2.402987 1.387509 0.000000 + 5 C 2.402986 2.774743 2.403017 1.387261 0.000000 + 6 C 1.387292 2.403023 2.774743 2.402971 1.387442 + 7 H 1.081301 2.143444 3.382828 3.856026 3.382956 + 8 H 2.143428 1.081314 2.143365 3.382993 3.856057 + 9 H 3.382970 2.143361 1.081309 2.143450 3.382869 + 10 H 3.856020 3.382819 2.143433 1.081294 2.143389 + 11 H 3.382860 3.856050 3.382994 2.143362 1.081307 + 12 H 2.143406 3.383009 3.856059 3.382848 2.143420 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.143396 0.000000 + 8 H 3.382881 2.468562 0.000000 + 9 H 3.856052 4.275864 2.468796 0.000000 + 10 H 3.382951 4.937320 4.275859 2.468545 0.000000 + 11 H 2.143412 4.275867 4.937364 4.275874 2.468784 + 12 H 1.081316 2.468795 4.275895 4.937368 4.275869 + 11 12 + 11 H 0.000000 + 12 H 2.468571 0.000000 + Stoichiometry C6H6 + Framework group C1[X(C6H6)] + Deg. of freedom 30 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.177065 -1.376018 0.000002 + 2 6 0 1.280260 -0.534544 0.000044 + 3 6 0 1.103161 0.841328 -0.000041 + 4 6 0 -0.177193 1.376000 0.000006 + 5 6 0 -1.280208 0.534662 0.000040 + 6 6 0 -1.103087 -0.841428 -0.000035 + 7 1 0 0.315223 -2.448456 -0.000058 + 8 1 0 2.278007 -0.951366 0.000064 + 9 1 0 1.962826 1.497228 -0.000092 + 10 1 0 -0.315081 2.448467 0.000028 + 11 1 0 -2.278046 0.951249 -0.000024 + 12 1 0 -1.962916 -1.497125 -0.000011 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.7614806 5.7612481 2.8806822 + Standard basis: def2TZVPP (5D, 7F) + There are 306 symmetry adapted cartesian basis functions of A symmetry. + There are 270 symmetry adapted basis functions of A symmetry. + 270 basis functions, 408 primitive gaussians, 306 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 204.4984676813 Hartrees. + NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 204.4983406691 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 270 RedAO= T EigKep= 9.86D-06 NBF= 270 + NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 + Initial guess from the checkpoint file: "Inaawsadcnloang.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.991885 -0.000000 0.000000 -0.127141 Ang= 14.61 deg. + ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Keep R1 ints in memory in canonical form, NReq=696554761. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RM062X) = -232.227189623 A.U. after 9 cycles + NFock= 9 Conv=0.99D-08 -V/T= 2.0050 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000281486 -0.000633188 -0.000001836 + 2 6 0.000273661 -0.000667899 -0.000009554 + 3 6 0.000710420 0.000114702 0.000009765 + 4 6 0.000448767 0.000534291 0.000000166 + 5 6 -0.000440591 0.000571177 -0.000013347 + 6 6 -0.000713821 0.000072497 0.000011288 + 7 1 -0.000210011 -0.000341799 0.000003641 + 8 1 0.000206785 -0.000335660 -0.000000178 + 9 1 0.000396461 -0.000009823 0.000001476 + 10 1 0.000195635 0.000355209 -0.000002364 + 11 1 -0.000194368 0.000348197 0.000005102 + 12 1 -0.000391452 -0.000007706 -0.000004159 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000713821 RMS 0.000332999 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001167724 RMS 0.000391260 + Search for a local minimum. + Step number 2 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -1.46D-03 DEPred=-1.53D-03 R= 9.49D-01 + TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 5.0454D-01 2.7630D-01 + Trust test= 9.49D-01 RLast= 9.21D-02 DXMaxT set to 3.00D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 + Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.22000 0.22000 0.22000 0.33710 0.33717 + Eigenvalues --- 0.33719 0.33723 0.33726 0.33901 0.42067 + Eigenvalues --- 0.42084 0.46438 0.46460 0.46467 0.49341 + RFO step: Lambda=-7.29416811D-06 EMin= 2.15189947D-02 + Quartic linear search produced a step of -0.05313. + Iteration 1 RMS(Cart)= 0.00126886 RMS(Int)= 0.00000004 + Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62197 0.00106 0.00077 0.00133 0.00210 2.62407 + R2 2.62160 0.00113 0.00076 0.00149 0.00225 2.62385 + R3 2.04336 0.00040 0.00184 -0.00090 0.00094 2.04430 + R4 2.62147 0.00116 0.00075 0.00154 0.00229 2.62376 + R5 2.04339 0.00039 0.00184 -0.00092 0.00092 2.04431 + R6 2.62201 0.00104 0.00080 0.00125 0.00205 2.62406 + R7 2.04338 0.00040 0.00184 -0.00092 0.00093 2.04431 + R8 2.62154 0.00117 0.00076 0.00155 0.00231 2.62386 + R9 2.04335 0.00041 0.00185 -0.00089 0.00095 2.04430 + R10 2.62188 0.00106 0.00077 0.00132 0.00209 2.62398 + R11 2.04337 0.00040 0.00185 -0.00092 0.00093 2.04431 + R12 2.04339 0.00039 0.00184 -0.00092 0.00091 2.04431 + A1 2.09439 0.00001 -0.00000 0.00002 0.00002 2.09441 + A2 2.09429 0.00001 0.00000 0.00005 0.00005 2.09435 + A3 2.09450 -0.00001 -0.00000 -0.00007 -0.00008 2.09443 + A4 2.09440 0.00000 0.00001 -0.00001 0.00000 2.09440 + A5 2.09425 0.00001 -0.00001 0.00008 0.00007 2.09432 + A6 2.09453 -0.00001 0.00000 -0.00008 -0.00007 2.09446 + A7 2.09439 -0.00001 -0.00001 -0.00002 -0.00002 2.09437 + A8 2.09453 -0.00001 0.00000 -0.00005 -0.00004 2.09449 + A9 2.09426 0.00001 0.00000 0.00007 0.00007 2.09433 + A10 2.09439 0.00000 -0.00001 0.00003 0.00002 2.09441 + A11 2.09425 0.00001 -0.00001 0.00005 0.00004 2.09429 + A12 2.09455 -0.00001 0.00002 -0.00008 -0.00007 2.09448 + A13 2.09441 -0.00000 0.00000 -0.00001 -0.00000 2.09440 + A14 2.09448 -0.00001 0.00001 -0.00004 -0.00003 2.09445 + A15 2.09430 0.00001 -0.00001 0.00004 0.00003 2.09433 + A16 2.09439 -0.00000 0.00000 -0.00002 -0.00002 2.09437 + A17 2.09450 -0.00001 0.00000 -0.00004 -0.00004 2.09446 + A18 2.09430 0.00001 -0.00000 0.00006 0.00006 2.09436 + D1 -0.00008 0.00000 0.00003 0.00004 0.00007 -0.00000 + D2 -3.14158 -0.00000 -0.00004 0.00006 0.00002 -3.14157 + D3 3.14146 0.00000 0.00003 0.00009 0.00012 3.14158 + D4 -0.00005 0.00000 -0.00005 0.00011 0.00007 0.00002 + D5 -0.00006 0.00000 0.00002 0.00004 0.00005 -0.00000 + D6 -3.14153 -0.00000 -0.00001 -0.00004 -0.00005 -3.14158 + D7 -3.14159 0.00000 0.00002 -0.00002 0.00000 -3.14159 + D8 0.00012 -0.00000 -0.00001 -0.00009 -0.00010 0.00002 + D9 0.00014 -0.00000 -0.00006 -0.00008 -0.00014 0.00001 + D10 -3.14150 -0.00000 -0.00004 -0.00002 -0.00006 -3.14157 + D11 -3.14153 -0.00000 0.00002 -0.00010 -0.00008 3.14157 + D12 0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00000 + D13 -0.00008 0.00000 0.00004 0.00004 0.00008 -0.00000 + D14 3.14150 0.00000 0.00001 0.00009 0.00010 -3.14159 + D15 3.14157 0.00000 0.00002 -0.00001 0.00000 3.14157 + D16 -0.00004 0.00000 -0.00001 0.00004 0.00003 -0.00001 + D17 -0.00005 0.00000 0.00001 0.00003 0.00005 -0.00000 + D18 -3.14149 -0.00000 -0.00001 -0.00011 -0.00011 3.14159 + D19 3.14155 0.00000 0.00004 -0.00002 0.00003 3.14158 + D20 0.00012 -0.00000 0.00002 -0.00016 -0.00014 -0.00001 + D21 0.00012 -0.00000 -0.00004 -0.00007 -0.00011 0.00001 + D22 -3.14159 -0.00000 -0.00001 0.00000 -0.00001 3.14159 + D23 3.14155 0.00000 -0.00002 0.00007 0.00005 -3.14158 + D24 -0.00016 0.00000 0.00001 0.00014 0.00015 -0.00001 + Item Value Threshold Converged? + Maximum Force 0.001168 0.000450 NO + RMS Force 0.000391 0.000300 NO + Maximum Displacement 0.003146 0.001800 NO + RMS Displacement 0.001269 0.001200 NO + Predicted change in Energy=-8.520500D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.205173 -2.291311 0.000059 + 2 6 0 0.183425 -2.291382 0.000510 + 3 6 0 0.877715 -1.089003 -0.000042 + 4 6 0 0.183459 0.113577 -0.001037 + 5 6 0 -1.205026 0.113647 -0.001484 + 6 6 0 -1.899373 -1.088829 -0.000940 + 7 1 0 -1.746075 -3.228175 0.000480 + 8 1 0 0.724208 -3.228318 0.001266 + 9 1 0 1.959516 -1.088965 0.000284 + 10 1 0 0.724486 1.050368 -0.001472 + 11 1 0 -1.745930 1.050513 -0.002254 + 12 1 0 -2.981173 -1.088725 -0.001281 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.388599 0.000000 + 3 C 2.404989 1.388436 0.000000 + 4 C 2.777010 2.404959 1.388593 0.000000 + 5 C 2.404959 2.777043 2.405033 1.388485 0.000000 + 6 C 1.388480 2.405033 2.777088 2.404988 1.388549 + 7 H 1.081799 2.144889 3.385311 3.858809 3.385338 + 8 H 2.144877 1.081802 2.144816 3.385362 3.858845 + 9 H 3.385394 2.144832 1.081800 2.144874 3.385352 + 10 H 3.858809 3.385269 2.144852 1.081799 2.144869 + 11 H 3.385294 3.858845 3.385417 2.144853 1.081802 + 12 H 2.144852 3.385420 3.858888 3.385325 2.144854 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144831 0.000000 + 8 H 3.385350 2.470283 0.000000 + 9 H 3.858889 4.278740 2.470388 0.000000 + 10 H 3.385380 4.940607 4.278687 2.470233 0.000000 + 11 H 2.144839 4.278689 4.940647 4.278750 2.470416 + 12 H 1.081800 2.470367 4.278751 4.940689 4.278741 + 11 12 + 11 H 0.000000 + 12 H 2.470256 0.000000 + Stoichiometry C6H6 + Framework group C1[X(C6H6)] + Deg. of freedom 30 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.347635 -1.344283 0.000001 + 2 6 0 0.990447 -0.973144 0.000006 + 3 6 0 1.338042 0.371078 0.000002 + 4 6 0 0.347571 1.344299 0.000001 + 5 6 0 -0.990401 0.973190 0.000000 + 6 6 0 -1.338024 -0.371141 -0.000004 + 7 1 0 -0.618403 -2.391648 -0.000005 + 8 1 0 1.762015 -1.731416 -0.000013 + 9 1 0 2.380461 0.660308 -0.000019 + 10 1 0 0.618479 2.391628 -0.000007 + 11 1 0 -1.762068 1.731362 0.000005 + 12 1 0 -2.380482 -0.660234 0.000002 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.7523625 5.7519992 2.8760904 + Standard basis: def2TZVPP (5D, 7F) + There are 306 symmetry adapted cartesian basis functions of A symmetry. + There are 270 symmetry adapted basis functions of A symmetry. + 270 basis functions, 408 primitive gaussians, 306 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 204.3399332380 Hartrees. + NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 204.3398059786 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 270 RedAO= T EigKep= 9.95D-06 NBF= 270 + NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 + Initial guess from the checkpoint file: "Inaawsadcnloang.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.981905 -0.000000 -0.000000 0.189372 Ang= 21.83 deg. + Keep R1 ints in memory in canonical form, NReq=696554761. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RM062X) = -232.227201096 A.U. after 6 cycles + NFock= 6 Conv=0.87D-08 -V/T= 2.0051 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000105073 0.000126264 -0.000000181 + 2 6 -0.000160692 0.000042453 -0.000001979 + 3 6 -0.000144149 0.000108952 -0.000001028 + 4 6 -0.000020344 -0.000174922 -0.000000212 + 5 6 0.000076475 -0.000090322 0.000000369 + 6 6 0.000144040 -0.000012887 0.000001666 + 7 1 -0.000016184 -0.000025081 0.000000190 + 8 1 0.000018150 -0.000020205 0.000000953 + 9 1 0.000026312 -0.000013048 0.000000861 + 10 1 0.000007339 0.000030444 0.000000253 + 11 1 -0.000009780 0.000025236 -0.000000297 + 12 1 -0.000026241 0.000003114 -0.000000596 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000174922 RMS 0.000066270 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000162742 RMS 0.000041623 + Search for a local minimum. + Step number 3 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -1.15D-05 DEPred=-8.52D-06 R= 1.35D+00 + TightC=F SS= 1.41D+00 RLast= 5.84D-03 DXNew= 5.0454D-01 1.7511D-02 + Trust test= 1.35D+00 RLast= 5.84D-03 DXMaxT set to 3.00D-01 + ITU= 1 1 0 + Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 + Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.15989 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.22000 0.22000 0.22001 0.33707 0.33711 + Eigenvalues --- 0.33718 0.33720 0.33723 0.33727 0.42073 + Eigenvalues --- 0.42090 0.46088 0.46450 0.46461 0.55346 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 + RFO step: Lambda=-1.85763524D-07. + DidBck=F Rises=F RFO-DIIS coefs: 0.93776 0.06224 + Iteration 1 RMS(Cart)= 0.00008653 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62407 -0.00016 -0.00013 -0.00017 -0.00031 2.62377 + R2 2.62385 -0.00011 -0.00014 -0.00007 -0.00021 2.62364 + R3 2.04430 0.00003 -0.00006 0.00016 0.00010 2.04441 + R4 2.62376 -0.00004 -0.00014 0.00008 -0.00006 2.62370 + R5 2.04431 0.00003 -0.00006 0.00015 0.00009 2.04440 + R6 2.62406 -0.00016 -0.00013 -0.00018 -0.00031 2.62375 + R7 2.04431 0.00003 -0.00006 0.00015 0.00009 2.04440 + R8 2.62386 -0.00011 -0.00014 -0.00006 -0.00020 2.62365 + R9 2.04430 0.00003 -0.00006 0.00016 0.00010 2.04441 + R10 2.62398 -0.00009 -0.00013 -0.00003 -0.00016 2.62381 + R11 2.04431 0.00003 -0.00006 0.00015 0.00010 2.04440 + R12 2.04431 0.00003 -0.00006 0.00015 0.00009 2.04440 + A1 2.09441 -0.00001 -0.00000 -0.00002 -0.00002 2.09439 + A2 2.09435 -0.00000 -0.00000 -0.00001 -0.00001 2.09434 + A3 2.09443 0.00001 0.00000 0.00003 0.00003 2.09446 + A4 2.09440 -0.00000 -0.00000 -0.00002 -0.00002 2.09438 + A5 2.09432 0.00001 -0.00000 0.00008 0.00007 2.09439 + A6 2.09446 -0.00001 0.00000 -0.00006 -0.00005 2.09441 + A7 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441 + A8 2.09449 -0.00001 0.00000 -0.00007 -0.00007 2.09442 + A9 2.09433 0.00000 -0.00000 0.00003 0.00003 2.09435 + A10 2.09441 -0.00001 -0.00000 -0.00002 -0.00002 2.09439 + A11 2.09429 0.00002 -0.00000 0.00010 0.00009 2.09439 + A12 2.09448 -0.00001 0.00000 -0.00008 -0.00007 2.09441 + A13 2.09440 -0.00000 0.00000 -0.00002 -0.00002 2.09438 + A14 2.09445 0.00000 0.00000 0.00001 0.00002 2.09447 + A15 2.09433 0.00000 -0.00000 0.00001 0.00000 2.09434 + A16 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441 + A17 2.09446 -0.00001 0.00000 -0.00004 -0.00003 2.09442 + A18 2.09436 -0.00000 -0.00000 -0.00001 -0.00001 2.09435 + D1 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 + D2 -3.14157 -0.00000 -0.00000 -0.00003 -0.00003 3.14159 + D3 3.14158 0.00000 -0.00001 0.00002 0.00001 -3.14159 + D4 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 + D5 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 + D6 -3.14158 -0.00000 0.00000 -0.00002 -0.00001 3.14159 + D7 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 + D8 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00000 + D9 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 + D10 -3.14157 -0.00000 0.00000 -0.00004 -0.00003 3.14159 + D11 3.14157 0.00000 0.00001 0.00002 0.00002 -3.14159 + D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D13 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 + D14 -3.14159 -0.00000 -0.00001 0.00000 -0.00000 -3.14159 + D15 3.14157 0.00000 -0.00000 0.00003 0.00003 -3.14159 + D16 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000 + D17 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 + D18 3.14159 0.00000 0.00001 -0.00000 0.00000 3.14159 + D19 3.14158 0.00000 -0.00000 0.00002 0.00002 -3.14159 + D20 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 + D21 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 + D22 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 + D23 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 + D24 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 + Item Value Threshold Converged? + Maximum Force 0.000163 0.000450 YES + RMS Force 0.000042 0.000300 YES + Maximum Displacement 0.000269 0.001800 YES + RMS Displacement 0.000087 0.001200 YES + Predicted change in Energy=-9.288180D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3886 -DE/DX = -0.0002 ! + ! R2 R(1,6) 1.3885 -DE/DX = -0.0001 ! + ! R3 R(1,7) 1.0818 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.3884 -DE/DX = 0.0 ! + ! R5 R(2,8) 1.0818 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.3886 -DE/DX = -0.0002 ! + ! R7 R(3,9) 1.0818 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.3885 -DE/DX = -0.0001 ! + ! R9 R(4,10) 1.0818 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.3885 -DE/DX = -0.0001 ! + ! R11 R(5,11) 1.0818 -DE/DX = 0.0 ! + ! R12 R(6,12) 1.0818 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 120.001 -DE/DX = 0.0 ! + ! A2 A(2,1,7) 119.9972 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 120.0018 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 120.0005 -DE/DX = 0.0 ! + ! A5 A(1,2,8) 119.9957 -DE/DX = 0.0 ! + ! A6 A(3,2,8) 120.0038 -DE/DX = 0.0 ! + ! A7 A(2,3,4) 119.9985 -DE/DX = 0.0 ! + ! A8 A(2,3,9) 120.0054 -DE/DX = 0.0 ! + ! A9 A(4,3,9) 119.9961 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 120.001 -DE/DX = 0.0 ! + ! A11 A(3,4,10) 119.9941 -DE/DX = 0.0 ! + ! A12 A(5,4,10) 120.0048 -DE/DX = 0.0 ! + ! A13 A(4,5,6) 120.0005 -DE/DX = 0.0 ! + ! A14 A(4,5,11) 120.0031 -DE/DX = 0.0 ! + ! A15 A(6,5,11) 119.9964 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 119.9985 -DE/DX = 0.0 ! + ! A17 A(1,6,12) 120.0036 -DE/DX = 0.0 ! + ! A18 A(5,6,12) 119.9979 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! + ! D2 D(6,1,2,8) 180.0014 -DE/DX = 0.0 ! + ! D3 D(7,1,2,3) -180.0006 -DE/DX = 0.0 ! + ! D4 D(7,1,2,8) 0.001 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! + ! D6 D(2,1,6,12) 180.0006 -DE/DX = 0.0 ! + ! D7 D(7,1,6,5) -179.9999 -DE/DX = 0.0 ! + ! D8 D(7,1,6,12) 0.001 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) 0.0004 -DE/DX = 0.0 ! + ! D10 D(1,2,3,9) 180.0015 -DE/DX = 0.0 ! + ! D11 D(8,2,3,4) -180.0012 -DE/DX = 0.0 ! + ! D12 D(8,2,3,9) -0.0001 -DE/DX = 0.0 ! + ! D13 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! + ! D14 D(2,3,4,10) -179.9997 -DE/DX = 0.0 ! + ! D15 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! + ! D16 D(9,3,4,10) -0.0008 -DE/DX = 0.0 ! + ! D17 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! + ! D18 D(3,4,5,11) 179.9997 -DE/DX = 0.0 ! + ! D19 D(10,4,5,6) -180.0007 -DE/DX = 0.0 ! + ! D20 D(10,4,5,11) -0.0008 -DE/DX = 0.0 ! + ! D21 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! + ! D22 D(4,5,6,12) 179.9996 -DE/DX = 0.0 ! + ! D23 D(11,5,6,1) 180.0005 -DE/DX = 0.0 ! + ! D24 D(11,5,6,12) -0.0003 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.205173 -2.291311 0.000059 + 2 6 0 0.183425 -2.291382 0.000510 + 3 6 0 0.877715 -1.089003 -0.000042 + 4 6 0 0.183459 0.113577 -0.001037 + 5 6 0 -1.205026 0.113647 -0.001484 + 6 6 0 -1.899373 -1.088829 -0.000940 + 7 1 0 -1.746075 -3.228175 0.000480 + 8 1 0 0.724208 -3.228318 0.001266 + 9 1 0 1.959516 -1.088965 0.000284 + 10 1 0 0.724486 1.050368 -0.001472 + 11 1 0 -1.745930 1.050513 -0.002254 + 12 1 0 -2.981173 -1.088725 -0.001281 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.388599 0.000000 + 3 C 2.404989 1.388436 0.000000 + 4 C 2.777010 2.404959 1.388593 0.000000 + 5 C 2.404959 2.777043 2.405033 1.388485 0.000000 + 6 C 1.388480 2.405033 2.777088 2.404988 1.388549 + 7 H 1.081799 2.144889 3.385311 3.858809 3.385338 + 8 H 2.144877 1.081802 2.144816 3.385362 3.858845 + 9 H 3.385394 2.144832 1.081800 2.144874 3.385352 + 10 H 3.858809 3.385269 2.144852 1.081799 2.144869 + 11 H 3.385294 3.858845 3.385417 2.144853 1.081802 + 12 H 2.144852 3.385420 3.858888 3.385325 2.144854 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144831 0.000000 + 8 H 3.385350 2.470283 0.000000 + 9 H 3.858889 4.278740 2.470388 0.000000 + 10 H 3.385380 4.940607 4.278687 2.470233 0.000000 + 11 H 2.144839 4.278689 4.940647 4.278750 2.470416 + 12 H 1.081800 2.470367 4.278751 4.940689 4.278741 + 11 12 + 11 H 0.000000 + 12 H 2.470256 0.000000 + Stoichiometry C6H6 + Framework group C1[X(C6H6)] + Deg. of freedom 30 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.347635 -1.344283 0.000001 + 2 6 0 0.990447 -0.973144 0.000006 + 3 6 0 1.338042 0.371078 0.000002 + 4 6 0 0.347571 1.344299 0.000001 + 5 6 0 -0.990401 0.973190 0.000000 + 6 6 0 -1.338024 -0.371141 -0.000004 + 7 1 0 -0.618403 -2.391648 -0.000005 + 8 1 0 1.762015 -1.731416 -0.000013 + 9 1 0 2.380461 0.660308 -0.000019 + 10 1 0 0.618479 2.391628 -0.000007 + 11 1 0 -1.762068 1.731362 0.000005 + 12 1 0 -2.380482 -0.660234 0.000002 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.7523625 5.7519992 2.8760904 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.54194 -10.54159 -10.54159 -10.54077 -10.54076 + Alpha occ. eigenvalues -- -10.54037 -0.96135 -0.84373 -0.84372 -0.68641 + Alpha occ. eigenvalues -- -0.68640 -0.60199 -0.53325 -0.51413 -0.48884 + Alpha occ. eigenvalues -- -0.48882 -0.44144 -0.40273 -0.40272 -0.30932 + Alpha occ. eigenvalues -- -0.30930 + Alpha virt. eigenvalues -- 0.02282 0.02283 0.08257 0.11329 0.11330 + Alpha virt. eigenvalues -- 0.13877 0.13877 0.15501 0.17825 0.19266 + Alpha virt. eigenvalues -- 0.24073 0.24449 0.24874 0.24874 0.26201 + Alpha virt. eigenvalues -- 0.26201 0.28324 0.28324 0.30868 0.30868 + Alpha virt. eigenvalues -- 0.36657 0.36658 0.36826 0.39611 0.39612 + Alpha virt. eigenvalues -- 0.41683 0.44687 0.44981 0.44981 0.45802 + Alpha virt. eigenvalues -- 0.47363 0.47364 0.48548 0.49400 0.52176 + Alpha virt. eigenvalues -- 0.53596 0.53598 0.54487 0.54489 0.67723 + Alpha virt. eigenvalues -- 0.67724 0.69406 0.71351 0.71353 0.72666 + Alpha virt. eigenvalues -- 0.74008 0.78795 0.78795 0.80542 0.80543 + Alpha virt. eigenvalues -- 0.84743 0.84971 0.91017 0.93895 0.96919 + Alpha virt. eigenvalues -- 0.98967 0.98968 1.02487 1.02488 1.02754 + Alpha virt. eigenvalues -- 1.03387 1.03388 1.12121 1.12122 1.12375 + Alpha virt. eigenvalues -- 1.12376 1.21401 1.21401 1.21798 1.22647 + Alpha virt. eigenvalues -- 1.22648 1.24704 1.29062 1.32186 1.32187 + Alpha virt. eigenvalues -- 1.33101 1.33102 1.38034 1.38035 1.40128 + Alpha virt. eigenvalues -- 1.40130 1.40649 1.47672 1.51731 1.51870 + Alpha virt. eigenvalues -- 1.51870 1.53014 1.56168 1.56168 1.60453 + Alpha virt. eigenvalues -- 1.61094 1.61095 1.63492 1.71550 1.71550 + Alpha virt. eigenvalues -- 1.80552 1.80554 1.82117 1.82122 1.90347 + Alpha virt. eigenvalues -- 1.92278 1.93694 1.93695 1.97513 1.98748 + Alpha virt. eigenvalues -- 2.06192 2.06195 2.13157 2.29153 2.31969 + Alpha virt. eigenvalues -- 2.31972 2.32671 2.39298 2.39302 2.40526 + Alpha virt. eigenvalues -- 2.40529 2.52548 2.55357 2.62404 2.64771 + Alpha virt. eigenvalues -- 2.64773 2.69326 2.72127 2.72127 2.75386 + Alpha virt. eigenvalues -- 2.77470 2.77472 2.81260 2.81261 2.82493 + Alpha virt. eigenvalues -- 2.82496 2.91427 2.93123 2.93125 2.98843 + Alpha virt. eigenvalues -- 3.03474 3.03475 3.04431 3.05544 3.05547 + Alpha virt. eigenvalues -- 3.07396 3.07398 3.08425 3.12512 3.12513 + Alpha virt. eigenvalues -- 3.13016 3.13017 3.13238 3.18299 3.18300 + Alpha virt. eigenvalues -- 3.24907 3.28701 3.28703 3.29099 3.29101 + Alpha virt. eigenvalues -- 3.32085 3.33968 3.34424 3.38018 3.38021 + Alpha virt. eigenvalues -- 3.39701 3.39703 3.40704 3.49598 3.49601 + Alpha virt. eigenvalues -- 3.53224 3.53225 3.55008 3.57118 3.59097 + Alpha virt. eigenvalues -- 3.69924 3.70414 3.72787 3.73746 3.73747 + Alpha virt. eigenvalues -- 3.74933 3.74936 3.75992 3.77503 3.78759 + Alpha virt. eigenvalues -- 3.79016 3.79017 3.85401 3.85404 3.85792 + Alpha virt. eigenvalues -- 3.85793 3.94548 3.94550 4.01685 4.04877 + Alpha virt. eigenvalues -- 4.04881 4.09215 4.11870 4.11872 4.15126 + Alpha virt. eigenvalues -- 4.18022 4.19026 4.19030 4.23593 4.23594 + Alpha virt. eigenvalues -- 4.26088 4.26088 4.27273 4.27278 4.27314 + Alpha virt. eigenvalues -- 4.43350 4.43353 4.51175 4.56903 4.59165 + Alpha virt. eigenvalues -- 4.59170 4.59949 4.59951 4.61322 4.68152 + Alpha virt. eigenvalues -- 4.72516 4.72523 4.72884 4.72887 4.75701 + Alpha virt. eigenvalues -- 4.84506 4.96079 4.96080 5.01217 5.08566 + Alpha virt. eigenvalues -- 5.08568 5.16856 5.16908 5.16909 5.30664 + Alpha virt. eigenvalues -- 5.30664 5.40716 5.43475 5.47051 5.47054 + Alpha virt. eigenvalues -- 5.51398 5.72308 5.72310 5.73245 6.09375 + Alpha virt. eigenvalues -- 6.09377 6.13931 6.69835 22.52153 23.26951 + Alpha virt. eigenvalues -- 23.26962 23.36660 23.36669 24.21660 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.851217 0.529719 -0.054170 -0.041983 -0.054170 0.529882 + 2 C 0.529719 4.851093 0.529822 -0.054170 -0.042003 -0.054156 + 3 C -0.054170 0.529822 4.851198 0.529759 -0.054156 -0.041981 + 4 C -0.041983 -0.054170 0.529759 4.851219 0.529841 -0.054170 + 5 C -0.054170 -0.042003 -0.054156 0.529841 4.851093 0.529700 + 6 C 0.529882 -0.054156 -0.041981 -0.054170 0.529700 4.851196 + 7 H 0.408880 -0.023394 0.002373 0.000590 0.002377 -0.023387 + 8 H -0.023394 0.408897 -0.023377 0.002376 0.000590 0.002373 + 9 H 0.002375 -0.023372 0.408885 -0.023397 0.002373 0.000590 + 10 H 0.000590 0.002375 -0.023403 0.408880 -0.023377 0.002375 + 11 H 0.002373 0.000590 0.002375 -0.023378 0.408897 -0.023393 + 12 H -0.023381 0.002375 0.000590 0.002373 -0.023389 0.408885 + 7 8 9 10 11 12 + 1 C 0.408880 -0.023394 0.002375 0.000590 0.002373 -0.023381 + 2 C -0.023394 0.408897 -0.023372 0.002375 0.000590 0.002375 + 3 C 0.002373 -0.023377 0.408885 -0.023403 0.002375 0.000590 + 4 C 0.000590 0.002376 -0.023397 0.408880 -0.023378 0.002373 + 5 C 0.002377 0.000590 0.002373 -0.023377 0.408897 -0.023389 + 6 C -0.023387 0.002373 0.000590 0.002375 -0.023393 0.408885 + 7 H 0.510094 -0.002419 -0.000324 0.000087 -0.000324 -0.002422 + 8 H -0.002419 0.510059 -0.002423 -0.000324 0.000087 -0.000324 + 9 H -0.000324 -0.002423 0.510066 -0.002419 -0.000324 0.000087 + 10 H 0.000087 -0.000324 -0.002419 0.510094 -0.002422 -0.000324 + 11 H -0.000324 0.000087 -0.000324 -0.002422 0.510059 -0.002420 + 12 H -0.002422 -0.000324 0.000087 -0.000324 -0.002420 0.510067 + Mulliken charges: + 1 + 1 C -0.127938 + 2 C -0.127776 + 3 C -0.127916 + 4 C -0.127940 + 5 C -0.127777 + 6 C -0.127915 + 7 H 0.127869 + 8 H 0.127880 + 9 H 0.127883 + 10 H 0.127869 + 11 H 0.127880 + 12 H 0.127883 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.000070 + 2 C 0.000103 + 3 C -0.000033 + 4 C -0.000071 + 5 C 0.000103 + 6 C -0.000032 + Electronic spatial extent (au): = 455.6609 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -31.8572 YY= -31.8579 ZZ= -39.9147 + XY= 0.0003 XZ= -0.0001 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.6860 YY= 2.6854 ZZ= -5.3714 + XY= 0.0003 XZ= -0.0001 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0013 YYY= -0.0012 ZZZ= -0.0000 XYY= 0.0013 + XXY= 0.0012 XXZ= -0.0001 XZZ= -0.0000 YZZ= -0.0000 + YYZ= -0.0001 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -270.8268 YYYY= -270.8175 ZZZZ= -47.2609 XXXY= 0.0015 + XXXZ= -0.0006 YYYX= 0.0014 YYYZ= 0.0001 ZZZX= -0.0001 + ZZZY= 0.0000 XXYY= -90.2739 XXZZ= -63.5194 YYZZ= -63.5171 + XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= 0.0001 + N-N= 2.043398059786D+02 E-N=-9.468628929593D+02 KE= 2.310482879041D+02 + 1\1\GINC-SHAS0607\FOpt\RM062X\def2TZVPP\C6H6\JVALEGRE@COLOSTATE.EDU\04 + -Jan-2019\0\\# opt=maxcycles=200 freq=noraman m062x geom=connectivity + def2tzvpp empiricaldispersion=gd3\\Benzene\\0,1\C,-1.2051732785,-2.291 + 3109356,0.0000590429\C,0.1834252845,-2.2913824449,0.0005101295\C,0.877 + 7153167,-1.0890028275,-0.0000422689\C,0.1834591109,0.1135765014,-0.001 + 037091\C,-1.2050263097,0.1136474174,-0.0014838126\C,-1.8993727251,-1.0 + 888291571,-0.0009401615\H,-1.7460749583,-3.2281746789,0.0004802033\H,0 + .7242077789,-3.2283183032,0.0012657975\H,1.959515588,-1.0889653018,0.0 + 002844394\H,0.7244855753,1.0503681964,-0.0014722276\H,-1.7459300155,1. + 0505132862,-0.002253942\H,-2.9811729672,-1.0887250724,-0.001281109\\Ve + rsion=ES64L-G16RevA.03\State=1-A\HF=-232.2272011\RMSD=8.662e-09\RMSF=6 + .627e-05\Dipole=-0.0000017,-0.0000048,-0.0000108\Quadrupole=1.9970876, + 1.9964292,-3.9935167,0.0000657,0.0018632,-0.0038138\PG=C01 [X(C6H6)]\\ + @ + + + NATURE REVEALS EVERY SECRET ONCE. + - RALPH WALDO EMERSON + Job cpu time: 0 days 0 hours 27 minutes 21.0 seconds. + Elapsed time: 0 days 0 hours 1 minutes 37.0 seconds. + File lengths (MBytes): RWF= 152 Int= 0 D2E= 0 Chk= 16 Scr= 16 + Normal termination of Gaussian 16 at Fri Jan 4 17:33:58 2019. + Link1: Proceeding to internal job step number 2. + --------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPP Freq + --------------------------------------------------------------------- + 1/6=200,10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=1,124=31,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/6=200,10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "Inaawsadcnloang.chk" + ------- + Benzene + ------- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + C,0,-1.2051732785,-2.2913109356,0.0000590429 + C,0,0.1834252845,-2.2913824449,0.0005101295 + C,0,0.8777153167,-1.0890028275,-0.0000422689 + C,0,0.1834591109,0.1135765014,-0.001037091 + C,0,-1.2050263097,0.1136474174,-0.0014838126 + C,0,-1.8993727251,-1.0888291571,-0.0009401615 + H,0,-1.7460749583,-3.2281746789,0.0004802033 + H,0,0.7242077789,-3.2283183032,0.0012657975 + H,0,1.959515588,-1.0889653018,0.0002844394 + H,0,0.7244855753,1.0503681964,-0.0014722276 + H,0,-1.7459300155,1.0505132862,-0.002253942 + H,0,-2.9811729672,-1.0887250724,-0.001281109 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3886 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.3885 calculate D2E/DX2 analytically ! + ! R3 R(1,7) 1.0818 calculate D2E/DX2 analytically ! + ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! + ! R5 R(2,8) 1.0818 calculate D2E/DX2 analytically ! + ! R6 R(3,4) 1.3886 calculate D2E/DX2 analytically ! + ! R7 R(3,9) 1.0818 calculate D2E/DX2 analytically ! + ! R8 R(4,5) 1.3885 calculate D2E/DX2 analytically ! + ! R9 R(4,10) 1.0818 calculate D2E/DX2 analytically ! + ! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically ! + ! R11 R(5,11) 1.0818 calculate D2E/DX2 analytically ! + ! R12 R(6,12) 1.0818 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 120.001 calculate D2E/DX2 analytically ! + ! A2 A(2,1,7) 119.9972 calculate D2E/DX2 analytically ! + ! A3 A(6,1,7) 120.0018 calculate D2E/DX2 analytically ! + ! A4 A(1,2,3) 120.0005 calculate D2E/DX2 analytically ! + ! A5 A(1,2,8) 119.9957 calculate D2E/DX2 analytically ! + ! A6 A(3,2,8) 120.0038 calculate D2E/DX2 analytically ! + ! A7 A(2,3,4) 119.9985 calculate D2E/DX2 analytically ! + ! A8 A(2,3,9) 120.0054 calculate D2E/DX2 analytically ! + ! A9 A(4,3,9) 119.9961 calculate D2E/DX2 analytically ! + ! A10 A(3,4,5) 120.001 calculate D2E/DX2 analytically ! + ! A11 A(3,4,10) 119.9941 calculate D2E/DX2 analytically ! + ! A12 A(5,4,10) 120.0048 calculate D2E/DX2 analytically ! + ! A13 A(4,5,6) 120.0005 calculate D2E/DX2 analytically ! + ! A14 A(4,5,11) 120.0031 calculate D2E/DX2 analytically ! + ! A15 A(6,5,11) 119.9964 calculate D2E/DX2 analytically ! + ! A16 A(1,6,5) 119.9985 calculate D2E/DX2 analytically ! + ! A17 A(1,6,12) 120.0036 calculate D2E/DX2 analytically ! + ! A18 A(5,6,12) 119.9979 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,8) -179.9986 calculate D2E/DX2 analytically ! + ! D3 D(7,1,2,3) 179.9994 calculate D2E/DX2 analytically ! + ! D4 D(7,1,2,8) 0.001 calculate D2E/DX2 analytically ! + ! D5 D(2,1,6,5) -0.0002 calculate D2E/DX2 analytically ! + ! D6 D(2,1,6,12) -179.9994 calculate D2E/DX2 analytically ! + ! D7 D(7,1,6,5) -179.9999 calculate D2E/DX2 analytically ! + ! D8 D(7,1,6,12) 0.001 calculate D2E/DX2 analytically ! + ! D9 D(1,2,3,4) 0.0004 calculate D2E/DX2 analytically ! + ! D10 D(1,2,3,9) -179.9985 calculate D2E/DX2 analytically ! + ! D11 D(8,2,3,4) 179.9988 calculate D2E/DX2 analytically ! + ! D12 D(8,2,3,9) -0.0001 calculate D2E/DX2 analytically ! + ! D13 D(2,3,4,5) -0.0002 calculate D2E/DX2 analytically ! + ! D14 D(2,3,4,10) -179.9997 calculate D2E/DX2 analytically ! + ! D15 D(9,3,4,5) 179.9987 calculate D2E/DX2 analytically ! + ! D16 D(9,3,4,10) -0.0008 calculate D2E/DX2 analytically ! + ! D17 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! + ! D18 D(3,4,5,11) 179.9997 calculate D2E/DX2 analytically ! + ! D19 D(10,4,5,6) 179.9993 calculate D2E/DX2 analytically ! + ! D20 D(10,4,5,11) -0.0008 calculate D2E/DX2 analytically ! + ! D21 D(4,5,6,1) 0.0004 calculate D2E/DX2 analytically ! + ! D22 D(4,5,6,12) 179.9996 calculate D2E/DX2 analytically ! + ! D23 D(11,5,6,1) -179.9995 calculate D2E/DX2 analytically ! + ! D24 D(11,5,6,12) -0.0003 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.205173 -2.291311 0.000059 + 2 6 0 0.183425 -2.291382 0.000510 + 3 6 0 0.877715 -1.089003 -0.000042 + 4 6 0 0.183459 0.113577 -0.001037 + 5 6 0 -1.205026 0.113647 -0.001484 + 6 6 0 -1.899373 -1.088829 -0.000940 + 7 1 0 -1.746075 -3.228175 0.000480 + 8 1 0 0.724208 -3.228318 0.001266 + 9 1 0 1.959516 -1.088965 0.000284 + 10 1 0 0.724486 1.050368 -0.001472 + 11 1 0 -1.745930 1.050513 -0.002254 + 12 1 0 -2.981173 -1.088725 -0.001281 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.388599 0.000000 + 3 C 2.404989 1.388436 0.000000 + 4 C 2.777010 2.404959 1.388593 0.000000 + 5 C 2.404959 2.777043 2.405033 1.388485 0.000000 + 6 C 1.388480 2.405033 2.777088 2.404988 1.388549 + 7 H 1.081799 2.144889 3.385311 3.858809 3.385338 + 8 H 2.144877 1.081802 2.144816 3.385362 3.858845 + 9 H 3.385394 2.144832 1.081800 2.144874 3.385352 + 10 H 3.858809 3.385269 2.144852 1.081799 2.144869 + 11 H 3.385294 3.858845 3.385417 2.144853 1.081802 + 12 H 2.144852 3.385420 3.858888 3.385325 2.144854 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144831 0.000000 + 8 H 3.385350 2.470283 0.000000 + 9 H 3.858889 4.278740 2.470388 0.000000 + 10 H 3.385380 4.940607 4.278687 2.470233 0.000000 + 11 H 2.144839 4.278689 4.940647 4.278750 2.470416 + 12 H 1.081800 2.470367 4.278751 4.940689 4.278741 + 11 12 + 11 H 0.000000 + 12 H 2.470256 0.000000 + Stoichiometry C6H6 + Framework group C1[X(C6H6)] + Deg. of freedom 30 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.347635 -1.344283 0.000001 + 2 6 0 0.990447 -0.973144 0.000006 + 3 6 0 1.338042 0.371078 0.000002 + 4 6 0 0.347571 1.344299 0.000001 + 5 6 0 -0.990401 0.973190 0.000000 + 6 6 0 -1.338024 -0.371141 -0.000004 + 7 1 0 -0.618403 -2.391648 -0.000005 + 8 1 0 1.762015 -1.731416 -0.000013 + 9 1 0 2.380461 0.660308 -0.000019 + 10 1 0 0.618479 2.391628 -0.000007 + 11 1 0 -1.762068 1.731362 0.000005 + 12 1 0 -2.380482 -0.660234 0.000002 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.7523625 5.7519992 2.8760904 + Standard basis: def2TZVPP (5D, 7F) + There are 306 symmetry adapted cartesian basis functions of A symmetry. + There are 270 symmetry adapted basis functions of A symmetry. + 270 basis functions, 408 primitive gaussians, 306 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 204.3399332380 Hartrees. + NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 204.3398059786 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 270 RedAO= T EigKep= 9.95D-06 NBF= 270 + NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 + Initial guess from the checkpoint file: "Inaawsadcnloang.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. + Keep R1 ints in memory in canonical form, NReq=696554761. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RM062X) = -232.227201096 A.U. after 1 cycles + NFock= 1 Conv=0.69D-08 -V/T= 2.0051 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 270 + NBasis= 270 NAE= 21 NBE= 21 NFC= 0 NFV= 0 + NROrb= 270 NOA= 21 NOB= 21 NVA= 249 NVB= 249 + + **** Warning!!: The largest alpha MO coefficient is 0.73066373D+02 + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 13 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=696482876. + There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 36 vectors produced by pass 0 Test12= 1.34D-14 2.56D-09 XBig12= 5.56D+01 3.91D+00. + AX will form 36 AO Fock derivatives at one time. + 36 vectors produced by pass 1 Test12= 1.34D-14 2.56D-09 XBig12= 5.41D+00 4.83D-01. + 36 vectors produced by pass 2 Test12= 1.34D-14 2.56D-09 XBig12= 7.37D-02 6.35D-02. + 36 vectors produced by pass 3 Test12= 1.34D-14 2.56D-09 XBig12= 4.87D-04 5.57D-03. + 36 vectors produced by pass 4 Test12= 1.34D-14 2.56D-09 XBig12= 2.18D-06 3.10D-04. + 36 vectors produced by pass 5 Test12= 1.34D-14 2.56D-09 XBig12= 6.34D-09 1.65D-05. + 29 vectors produced by pass 6 Test12= 1.34D-14 2.56D-09 XBig12= 2.57D-11 1.76D-06. + 7 vectors produced by pass 7 Test12= 1.34D-14 2.56D-09 XBig12= 1.13D-13 1.19D-07. + 3 vectors produced by pass 8 Test12= 1.34D-14 2.56D-09 XBig12= 2.66D-16 5.81D-09. + InvSVY: IOpt=1 It= 1 EMax= 3.81D-15 + Solved reduced A of dimension 255 with 39 vectors. + Isotropic polarizability for W= 0.000000 64.42 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.54194 -10.54159 -10.54159 -10.54077 -10.54076 + Alpha occ. eigenvalues -- -10.54037 -0.96135 -0.84373 -0.84372 -0.68641 + Alpha occ. eigenvalues -- -0.68640 -0.60199 -0.53325 -0.51413 -0.48884 + Alpha occ. eigenvalues -- -0.48882 -0.44144 -0.40273 -0.40272 -0.30932 + Alpha occ. eigenvalues -- -0.30930 + Alpha virt. eigenvalues -- 0.02282 0.02283 0.08257 0.11329 0.11330 + Alpha virt. eigenvalues -- 0.13877 0.13877 0.15501 0.17825 0.19266 + Alpha virt. eigenvalues -- 0.24073 0.24449 0.24874 0.24874 0.26201 + Alpha virt. eigenvalues -- 0.26201 0.28324 0.28324 0.30868 0.30868 + Alpha virt. eigenvalues -- 0.36657 0.36658 0.36826 0.39611 0.39612 + Alpha virt. eigenvalues -- 0.41683 0.44687 0.44981 0.44981 0.45802 + Alpha virt. eigenvalues -- 0.47363 0.47364 0.48548 0.49400 0.52176 + Alpha virt. eigenvalues -- 0.53596 0.53598 0.54487 0.54489 0.67723 + Alpha virt. eigenvalues -- 0.67724 0.69406 0.71351 0.71353 0.72666 + Alpha virt. eigenvalues -- 0.74008 0.78795 0.78795 0.80542 0.80543 + Alpha virt. eigenvalues -- 0.84743 0.84971 0.91017 0.93895 0.96919 + Alpha virt. eigenvalues -- 0.98967 0.98968 1.02487 1.02488 1.02754 + Alpha virt. eigenvalues -- 1.03387 1.03388 1.12121 1.12122 1.12375 + Alpha virt. eigenvalues -- 1.12376 1.21401 1.21401 1.21798 1.22647 + Alpha virt. eigenvalues -- 1.22648 1.24704 1.29062 1.32186 1.32187 + Alpha virt. eigenvalues -- 1.33101 1.33102 1.38034 1.38035 1.40128 + Alpha virt. eigenvalues -- 1.40130 1.40649 1.47672 1.51731 1.51870 + Alpha virt. eigenvalues -- 1.51870 1.53014 1.56168 1.56168 1.60453 + Alpha virt. eigenvalues -- 1.61094 1.61095 1.63492 1.71550 1.71550 + Alpha virt. eigenvalues -- 1.80552 1.80554 1.82117 1.82122 1.90347 + Alpha virt. eigenvalues -- 1.92278 1.93694 1.93695 1.97513 1.98748 + Alpha virt. eigenvalues -- 2.06192 2.06195 2.13157 2.29153 2.31969 + Alpha virt. eigenvalues -- 2.31972 2.32671 2.39298 2.39302 2.40526 + Alpha virt. eigenvalues -- 2.40529 2.52548 2.55357 2.62404 2.64771 + Alpha virt. eigenvalues -- 2.64773 2.69326 2.72127 2.72127 2.75386 + Alpha virt. eigenvalues -- 2.77470 2.77472 2.81260 2.81261 2.82493 + Alpha virt. eigenvalues -- 2.82496 2.91427 2.93123 2.93125 2.98843 + Alpha virt. eigenvalues -- 3.03474 3.03475 3.04431 3.05544 3.05547 + Alpha virt. eigenvalues -- 3.07396 3.07398 3.08425 3.12512 3.12513 + Alpha virt. eigenvalues -- 3.13016 3.13017 3.13238 3.18299 3.18300 + Alpha virt. eigenvalues -- 3.24907 3.28701 3.28703 3.29099 3.29101 + Alpha virt. eigenvalues -- 3.32085 3.33968 3.34424 3.38018 3.38021 + Alpha virt. eigenvalues -- 3.39701 3.39703 3.40704 3.49598 3.49601 + Alpha virt. eigenvalues -- 3.53224 3.53225 3.55008 3.57118 3.59097 + Alpha virt. eigenvalues -- 3.69924 3.70414 3.72787 3.73746 3.73747 + Alpha virt. eigenvalues -- 3.74933 3.74936 3.75992 3.77503 3.78759 + Alpha virt. eigenvalues -- 3.79016 3.79017 3.85401 3.85404 3.85792 + Alpha virt. eigenvalues -- 3.85793 3.94548 3.94550 4.01685 4.04877 + Alpha virt. eigenvalues -- 4.04881 4.09215 4.11870 4.11872 4.15126 + Alpha virt. eigenvalues -- 4.18022 4.19026 4.19030 4.23593 4.23594 + Alpha virt. eigenvalues -- 4.26088 4.26088 4.27273 4.27278 4.27314 + Alpha virt. eigenvalues -- 4.43350 4.43353 4.51175 4.56903 4.59165 + Alpha virt. eigenvalues -- 4.59170 4.59949 4.59951 4.61322 4.68152 + Alpha virt. eigenvalues -- 4.72516 4.72524 4.72884 4.72887 4.75701 + Alpha virt. eigenvalues -- 4.84506 4.96079 4.96080 5.01217 5.08566 + Alpha virt. eigenvalues -- 5.08568 5.16856 5.16908 5.16909 5.30664 + Alpha virt. eigenvalues -- 5.30664 5.40716 5.43475 5.47051 5.47054 + Alpha virt. eigenvalues -- 5.51398 5.72308 5.72310 5.73245 6.09375 + Alpha virt. eigenvalues -- 6.09377 6.13931 6.69835 22.52153 23.26951 + Alpha virt. eigenvalues -- 23.26962 23.36660 23.36669 24.21660 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.851219 0.529719 -0.054170 -0.041983 -0.054170 0.529881 + 2 C 0.529719 4.851094 0.529822 -0.054170 -0.042003 -0.054156 + 3 C -0.054170 0.529822 4.851198 0.529760 -0.054156 -0.041981 + 4 C -0.041983 -0.054170 0.529760 4.851217 0.529841 -0.054170 + 5 C -0.054170 -0.042003 -0.054156 0.529841 4.851091 0.529701 + 6 C 0.529881 -0.054156 -0.041981 -0.054170 0.529701 4.851198 + 7 H 0.408880 -0.023394 0.002373 0.000590 0.002377 -0.023387 + 8 H -0.023394 0.408897 -0.023377 0.002376 0.000590 0.002373 + 9 H 0.002375 -0.023372 0.408885 -0.023397 0.002373 0.000590 + 10 H 0.000590 0.002375 -0.023403 0.408880 -0.023377 0.002375 + 11 H 0.002373 0.000590 0.002375 -0.023378 0.408897 -0.023393 + 12 H -0.023381 0.002375 0.000590 0.002373 -0.023389 0.408885 + 7 8 9 10 11 12 + 1 C 0.408880 -0.023394 0.002375 0.000590 0.002373 -0.023381 + 2 C -0.023394 0.408897 -0.023372 0.002375 0.000590 0.002375 + 3 C 0.002373 -0.023377 0.408885 -0.023403 0.002375 0.000590 + 4 C 0.000590 0.002376 -0.023397 0.408880 -0.023378 0.002373 + 5 C 0.002377 0.000590 0.002373 -0.023377 0.408897 -0.023389 + 6 C -0.023387 0.002373 0.000590 0.002375 -0.023393 0.408885 + 7 H 0.510094 -0.002419 -0.000324 0.000087 -0.000324 -0.002422 + 8 H -0.002419 0.510058 -0.002423 -0.000324 0.000087 -0.000324 + 9 H -0.000324 -0.002423 0.510067 -0.002419 -0.000324 0.000087 + 10 H 0.000087 -0.000324 -0.002419 0.510094 -0.002422 -0.000324 + 11 H -0.000324 0.000087 -0.000324 -0.002422 0.510059 -0.002420 + 12 H -0.002422 -0.000324 0.000087 -0.000324 -0.002420 0.510066 + Mulliken charges: + 1 + 1 C -0.127940 + 2 C -0.127777 + 3 C -0.127916 + 4 C -0.127938 + 5 C -0.127775 + 6 C -0.127917 + 7 H 0.127869 + 8 H 0.127880 + 9 H 0.127883 + 10 H 0.127869 + 11 H 0.127879 + 12 H 0.127883 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.000071 + 2 C 0.000103 + 3 C -0.000033 + 4 C -0.000069 + 5 C 0.000105 + 6 C -0.000034 + APT charges: + 1 + 1 C -0.036798 + 2 C -0.036867 + 3 C -0.036598 + 4 C -0.036796 + 5 C -0.036865 + 6 C -0.036598 + 7 H 0.036746 + 8 H 0.036814 + 9 H 0.036702 + 10 H 0.036745 + 11 H 0.036813 + 12 H 0.036703 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.000052 + 2 C -0.000053 + 3 C 0.000104 + 4 C -0.000051 + 5 C -0.000052 + 6 C 0.000104 + Electronic spatial extent (au): = 455.6609 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -31.8572 YY= -31.8579 ZZ= -39.9147 + XY= 0.0003 XZ= -0.0001 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.6860 YY= 2.6854 ZZ= -5.3714 + XY= 0.0003 XZ= -0.0001 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0013 YYY= -0.0012 ZZZ= -0.0000 XYY= 0.0013 + XXY= 0.0012 XXZ= -0.0001 XZZ= -0.0000 YZZ= 0.0000 + YYZ= -0.0001 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -270.8268 YYYY= -270.8175 ZZZZ= -47.2609 XXXY= 0.0015 + XXXZ= -0.0006 YYYX= 0.0014 YYYZ= 0.0001 ZZZX= -0.0001 + ZZZY= 0.0000 XXYY= -90.2739 XXZZ= -63.5194 YYZZ= -63.5172 + XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= 0.0001 + N-N= 2.043398059786D+02 E-N=-9.468628914274D+02 KE= 2.310482874557D+02 + Exact polarizability: 77.048 -0.005 77.026 0.000 -0.000 39.173 + Approx polarizability: 101.177 -0.000 101.175 0.000 -0.000 52.006 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -11.0342 -0.0006 -0.0005 -0.0003 24.9455 29.2271 + Low frequencies --- 413.5004 413.9281 620.1871 + Diagonal vibrational polarizability: + 0.2666551 0.2668961 6.2765084 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 413.5004 413.9281 620.1868 + Red. masses -- 2.8346 2.8435 6.0390 + Frc consts -- 0.2856 0.2871 1.3686 + IR Inten -- 0.0018 0.0001 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.07 -0.00 0.00 0.22 -0.01 -0.32 -0.00 + 2 6 -0.00 0.00 0.23 0.00 0.00 -0.05 -0.11 -0.11 0.00 + 3 6 -0.00 -0.00 -0.16 -0.00 -0.00 -0.18 -0.32 -0.01 -0.00 + 4 6 0.00 -0.00 -0.07 -0.00 0.00 0.22 0.01 0.32 0.00 + 5 6 -0.00 -0.00 0.23 0.00 -0.00 -0.05 0.11 0.11 -0.00 + 6 6 0.00 0.00 -0.16 0.00 -0.00 -0.18 0.32 0.01 0.00 + 7 1 0.00 0.00 -0.16 -0.00 -0.00 0.50 -0.19 -0.28 -0.00 + 8 1 0.00 -0.00 0.52 -0.00 -0.00 -0.11 0.16 0.17 -0.00 + 9 1 -0.00 -0.00 -0.35 -0.00 0.00 -0.39 -0.27 -0.19 -0.00 + 10 1 -0.00 -0.00 -0.16 -0.00 0.00 0.50 0.19 0.28 -0.00 + 11 1 -0.00 -0.00 0.52 0.00 -0.00 -0.11 -0.16 -0.17 -0.00 + 12 1 -0.00 -0.00 -0.35 -0.00 -0.00 -0.39 0.27 0.19 0.00 + 4 5 6 + A A A + Frequencies -- 620.8187 695.9032 733.5717 + Red. masses -- 6.0525 1.0849 3.3317 + Frc consts -- 1.3744 0.3095 1.0563 + IR Inten -- 0.0000 112.9411 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.17 -0.14 0.00 0.00 -0.00 -0.03 0.00 0.00 -0.19 + 2 6 -0.26 0.25 -0.00 0.00 -0.00 -0.04 -0.00 0.00 0.19 + 3 6 0.14 0.18 0.00 -0.00 -0.00 -0.03 0.00 -0.00 -0.19 + 4 6 0.17 0.14 -0.00 -0.00 0.00 -0.03 0.00 0.00 0.19 + 5 6 0.26 -0.25 0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.19 + 6 6 -0.14 -0.18 -0.00 0.00 0.00 -0.03 -0.00 -0.00 0.19 + 7 1 0.15 -0.22 0.00 -0.00 -0.00 0.41 0.00 0.00 -0.36 + 8 1 -0.26 0.25 0.00 0.00 -0.00 0.41 0.00 -0.00 0.37 + 9 1 0.23 -0.14 0.00 0.00 0.00 0.41 -0.00 -0.00 -0.36 + 10 1 -0.15 0.22 0.00 0.00 0.00 0.41 -0.00 0.00 0.36 + 11 1 0.26 -0.25 0.00 -0.00 -0.00 0.41 0.00 0.00 -0.37 + 12 1 -0.23 0.14 0.00 0.00 0.00 0.41 -0.00 -0.00 0.36 + 7 8 9 + A A A + Frequencies -- 881.2289 884.2077 1012.0113 + Red. masses -- 1.2479 1.2479 1.3836 + Frc consts -- 0.5710 0.5748 0.8349 + IR Inten -- 0.0000 0.0000 0.0060 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.04 0.00 0.00 -0.07 -0.00 -0.00 0.06 + 2 6 0.00 -0.00 0.09 0.00 -0.00 0.00 -0.00 0.00 -0.11 + 3 6 -0.00 -0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 + 4 6 0.00 0.00 -0.04 0.00 0.00 0.07 -0.00 -0.00 0.06 + 5 6 0.00 0.00 -0.09 0.00 -0.00 -0.00 -0.00 0.00 -0.11 + 6 6 -0.00 -0.00 -0.04 -0.00 0.00 -0.07 0.00 0.00 0.05 + 7 1 0.00 0.00 -0.29 -0.00 -0.00 0.49 0.00 -0.00 -0.30 + 8 1 -0.00 0.00 -0.57 0.00 0.00 -0.01 -0.00 0.00 0.56 + 9 1 -0.00 -0.00 -0.27 -0.00 -0.00 -0.50 0.00 0.00 -0.27 + 10 1 0.00 0.00 0.29 0.00 -0.00 -0.49 -0.00 -0.00 -0.30 + 11 1 0.00 -0.00 0.57 -0.00 -0.00 0.01 -0.00 0.00 0.56 + 12 1 0.00 0.00 0.27 0.00 0.00 0.50 0.00 0.00 -0.27 + 10 11 12 + A A A + Frequencies -- 1013.8222 1021.5723 1032.8428 + Red. masses -- 1.3812 6.5268 6.0120 + Frc consts -- 0.8365 4.0132 3.7786 + IR Inten -- 0.0000 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.09 0.07 0.28 -0.00 -0.07 -0.27 0.00 + 2 6 0.00 -0.00 0.00 0.21 -0.20 -0.00 0.20 -0.19 0.00 + 3 6 -0.00 -0.00 -0.09 -0.28 -0.08 0.00 0.27 0.07 -0.00 + 4 6 0.00 0.00 0.09 0.07 0.28 -0.00 0.07 0.27 -0.00 + 5 6 0.00 -0.00 0.00 0.21 -0.20 -0.00 -0.20 0.19 0.00 + 6 6 -0.00 -0.00 -0.09 -0.28 -0.08 0.00 -0.27 -0.07 -0.00 + 7 1 0.00 0.00 -0.48 0.07 0.28 0.00 -0.08 -0.29 -0.00 + 8 1 0.00 -0.00 -0.01 0.21 -0.20 0.00 0.22 -0.21 -0.00 + 9 1 -0.00 0.00 0.50 -0.28 -0.07 -0.00 0.29 0.08 0.00 + 10 1 0.00 0.00 -0.48 0.07 0.28 0.00 0.07 0.29 -0.00 + 11 1 0.00 -0.00 -0.01 0.21 -0.20 0.00 -0.21 0.21 -0.00 + 12 1 -0.00 -0.00 0.50 -0.28 -0.07 -0.00 -0.29 -0.08 0.00 + 13 14 15 + A A A + Frequencies -- 1044.2328 1073.5220 1073.9346 + Red. masses -- 1.2896 1.6397 1.6483 + Frc consts -- 0.8285 1.1134 1.1201 + IR Inten -- 0.0000 4.8926 4.8193 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.07 -0.01 -0.11 -0.00 0.08 0.01 -0.00 + 2 6 -0.00 0.00 0.06 0.07 0.04 0.00 -0.07 0.09 -0.00 + 3 6 0.00 0.00 -0.07 -0.09 0.03 0.00 -0.06 -0.08 -0.00 + 4 6 -0.00 -0.00 0.07 -0.00 -0.11 -0.00 0.08 0.01 -0.00 + 5 6 -0.00 0.00 -0.06 0.07 0.04 -0.00 -0.07 0.09 0.00 + 6 6 0.00 0.00 0.07 -0.09 0.03 0.00 -0.06 -0.08 0.00 + 7 1 -0.00 -0.00 0.41 0.12 -0.15 0.00 0.51 -0.10 0.00 + 8 1 -0.00 0.00 -0.40 0.40 0.36 0.00 0.00 0.17 -0.00 + 9 1 0.00 0.00 0.41 -0.18 0.33 -0.00 0.03 -0.41 0.00 + 10 1 -0.00 -0.00 -0.41 0.12 -0.15 0.00 0.51 -0.10 0.00 + 11 1 -0.00 -0.00 0.40 0.40 0.36 0.00 0.00 0.17 -0.00 + 12 1 0.00 0.00 -0.41 -0.18 0.33 -0.00 0.03 -0.41 -0.00 + 16 17 18 + A A A + Frequencies -- 1167.0031 1200.9637 1202.7464 + Red. masses -- 1.1459 1.1219 1.1232 + Frc consts -- 0.9195 0.9534 0.9574 + IR Inten -- 0.0000 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.04 -0.01 -0.00 0.02 -0.01 -0.00 0.05 -0.01 -0.00 + 2 6 -0.03 -0.03 0.00 -0.04 -0.04 0.00 -0.00 -0.01 -0.00 + 3 6 -0.01 0.04 0.00 -0.01 0.03 0.00 0.01 -0.05 -0.00 + 4 6 0.04 -0.01 -0.00 -0.02 0.01 -0.00 -0.05 0.01 0.00 + 5 6 -0.03 -0.03 0.00 0.04 0.04 -0.00 0.00 0.01 -0.00 + 6 6 -0.01 0.04 0.00 0.01 -0.03 -0.00 -0.01 0.05 0.00 + 7 1 0.39 -0.10 0.00 0.20 -0.06 0.00 0.52 -0.13 0.00 + 8 1 -0.28 -0.29 -0.00 -0.40 -0.41 -0.00 -0.05 -0.06 -0.00 + 9 1 -0.11 0.39 -0.00 -0.10 0.34 -0.00 0.12 -0.44 0.00 + 10 1 0.39 -0.10 0.00 -0.20 0.06 -0.00 -0.51 0.13 -0.00 + 11 1 -0.28 -0.29 -0.00 0.40 0.41 0.00 0.05 0.06 0.00 + 12 1 -0.11 0.39 -0.00 0.10 -0.34 -0.00 -0.12 0.44 -0.00 + 19 20 21 + A A A + Frequencies -- 1325.6671 1383.3909 1526.2759 + Red. masses -- 4.9308 1.2479 2.1063 + Frc consts -- 5.1055 1.4071 2.8909 + IR Inten -- 0.0003 0.0000 7.7298 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.24 -0.06 0.00 -0.06 0.02 0.00 0.03 -0.10 -0.00 + 2 6 -0.17 -0.17 0.00 -0.04 -0.04 0.00 0.12 0.10 -0.00 + 3 6 -0.06 0.24 -0.00 0.02 -0.06 -0.00 -0.10 0.07 0.00 + 4 6 0.24 -0.06 -0.00 0.06 -0.02 -0.00 0.03 -0.10 0.00 + 5 6 -0.17 -0.17 -0.00 0.04 0.04 -0.00 0.12 0.10 0.00 + 6 6 -0.06 0.24 0.00 -0.02 0.06 0.00 -0.10 0.07 -0.00 + 7 1 -0.32 0.08 0.00 0.39 -0.10 0.00 -0.22 -0.06 -0.00 + 8 1 0.23 0.23 -0.00 0.28 0.28 -0.00 -0.36 -0.39 0.00 + 9 1 0.09 -0.32 -0.00 -0.11 0.39 -0.00 -0.00 -0.35 0.00 + 10 1 -0.32 0.08 0.00 -0.39 0.10 0.00 -0.22 -0.06 0.00 + 11 1 0.23 0.23 -0.00 -0.28 -0.28 -0.00 -0.36 -0.39 -0.00 + 12 1 0.09 -0.32 -0.00 0.11 -0.39 -0.00 -0.00 -0.35 -0.00 + 22 23 24 + A A A + Frequencies -- 1527.0806 1668.9296 1669.7453 + Red. masses -- 2.0923 5.6596 5.7036 + Frc consts -- 2.8747 9.2877 9.3691 + IR Inten -- 7.6743 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.15 -0.00 0.00 0.26 -0.15 0.00 0.21 0.08 0.00 + 2 6 -0.05 0.08 -0.00 -0.10 0.12 0.00 -0.25 -0.24 0.00 + 3 6 -0.03 -0.13 0.00 0.15 -0.27 -0.00 0.09 0.19 -0.00 + 4 6 0.15 -0.00 -0.00 -0.26 0.15 -0.00 -0.21 -0.08 0.00 + 5 6 -0.05 0.08 0.00 0.10 -0.12 -0.00 0.25 0.24 0.00 + 6 6 -0.03 -0.13 -0.00 -0.15 0.27 -0.00 -0.09 -0.19 -0.00 + 7 1 -0.47 0.17 -0.00 -0.35 -0.01 -0.00 -0.17 0.20 0.00 + 8 1 -0.14 0.03 0.00 -0.14 0.11 -0.00 0.27 0.29 -0.00 + 9 1 -0.18 0.38 0.00 -0.02 0.36 0.00 0.20 -0.14 0.00 + 10 1 -0.47 0.17 0.00 0.35 0.00 -0.00 0.17 -0.20 -0.00 + 11 1 -0.14 0.02 0.00 0.14 -0.11 0.00 -0.27 -0.29 0.00 + 12 1 -0.18 0.38 0.00 0.02 -0.37 -0.00 -0.20 0.14 -0.00 + 25 26 27 + A A A + Frequencies -- 3198.1403 3207.6502 3208.0524 + Red. masses -- 1.0842 1.0882 1.0882 + Frc consts -- 6.5335 6.5970 6.5986 + IR Inten -- 0.0020 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.03 -0.00 0.01 0.04 0.00 -0.01 -0.03 -0.00 + 2 6 -0.02 0.02 0.00 0.03 -0.03 -0.00 0.02 -0.02 -0.00 + 3 6 0.03 0.01 -0.00 -0.00 0.00 0.00 -0.05 -0.01 0.00 + 4 6 -0.01 -0.03 0.00 -0.01 -0.04 0.00 0.01 0.03 -0.00 + 5 6 -0.02 0.02 0.00 -0.03 0.03 0.00 -0.02 0.02 0.00 + 6 6 0.03 0.01 -0.00 0.00 -0.00 -0.00 0.05 0.01 -0.00 + 7 1 0.10 0.40 0.00 -0.12 -0.47 -0.00 0.08 0.30 0.00 + 8 1 0.29 -0.29 -0.00 -0.36 0.36 0.00 -0.20 0.19 0.00 + 9 1 -0.39 -0.11 0.00 0.02 0.00 -0.00 0.55 0.15 -0.00 + 10 1 0.10 0.40 -0.00 0.12 0.47 -0.00 -0.08 -0.30 0.00 + 11 1 0.29 -0.29 -0.00 0.36 -0.36 -0.00 0.20 -0.19 -0.00 + 12 1 -0.39 -0.11 0.00 -0.02 -0.00 0.00 -0.55 -0.15 0.00 + 28 29 30 + A A A + Frequencies -- 3222.7012 3223.1440 3232.5073 + Red. masses -- 1.0955 1.0956 1.0998 + Frc consts -- 6.7038 6.7058 6.7710 + IR Inten -- 24.9579 24.8272 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.04 -0.00 -0.00 -0.03 -0.00 0.01 0.04 0.00 + 2 6 0.03 -0.03 -0.00 -0.01 0.02 0.00 -0.03 0.03 0.00 + 3 6 0.00 0.00 -0.00 -0.05 -0.01 0.00 -0.04 -0.01 0.00 + 4 6 -0.01 -0.04 0.00 -0.00 -0.03 0.00 -0.01 -0.04 0.00 + 5 6 0.03 -0.03 -0.00 -0.01 0.02 0.00 0.03 -0.03 -0.00 + 6 6 0.00 0.00 -0.00 -0.05 -0.01 0.00 0.04 0.01 -0.00 + 7 1 0.12 0.45 0.00 0.08 0.32 0.00 -0.10 -0.39 -0.00 + 8 1 -0.38 0.37 0.00 0.16 -0.17 -0.00 0.29 -0.28 -0.00 + 9 1 -0.06 -0.02 0.00 0.56 0.15 -0.00 0.40 0.11 -0.00 + 10 1 0.12 0.45 -0.00 0.08 0.32 -0.00 0.10 0.39 -0.00 + 11 1 -0.38 0.37 0.00 0.16 -0.16 -0.00 -0.29 0.28 0.00 + 12 1 -0.06 -0.02 0.00 0.56 0.15 -0.00 -0.40 -0.11 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 1 and mass 1.00783 + Atom 12 has atomic number 1 and mass 1.00783 + Molecular mass: 78.04695 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 313.73913 313.75895 627.49808 + X 0.99974 0.02268 -0.00000 + Y -0.02268 0.99974 0.00000 + Z 0.00000 -0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.27607 0.27605 0.13803 + Rotational constants (GHZ): 5.75236 5.75200 2.87609 + Zero-point vibrational energy 266164.8 (Joules/Mol) + 63.61492 (Kcal/Mol) + Warning -- explicit consideration of 3 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 594.93 595.55 892.31 893.22 1001.25 + (Kelvin) 1055.45 1267.89 1272.18 1456.06 1458.66 + 1469.81 1486.03 1502.42 1544.56 1545.15 + 1679.06 1727.92 1730.48 1907.34 1990.39 + 2195.97 2197.13 2401.22 2402.39 4601.41 + 4615.09 4615.67 4636.75 4637.39 4650.86 + + Zero-point correction= 0.101377 (Hartree/Particle) + Thermal correction to Energy= 0.105736 + Thermal correction to Enthalpy= 0.106680 + Thermal correction to Gibbs Free Energy= 0.073938 + Sum of electronic and zero-point Energies= -232.125824 + Sum of electronic and thermal Energies= -232.121465 + Sum of electronic and thermal Enthalpies= -232.120521 + Sum of electronic and thermal Free Energies= -232.153263 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 66.350 16.934 68.912 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 38.979 + Rotational 0.889 2.981 25.627 + Vibrational 64.573 10.972 4.305 + Vibration 1 0.777 1.441 0.914 + Vibration 2 0.778 1.440 0.913 + Vibration 3 0.980 0.989 0.416 + Q Log10(Q) Ln(Q) + Total Bot 0.979050D-34 -34.009195 -78.309065 + Total V=0 0.417701D+13 12.620865 29.060616 + Vib (Bot) 0.406053D-46 -46.391417 -106.820185 + Vib (Bot) 1 0.426741D+00 -0.369836 -0.851579 + Vib (Bot) 2 0.426162D+00 -0.370425 -0.852935 + Vib (Bot) 3 0.235754D+00 -0.627541 -1.444965 + Vib (V=0) 0.173238D+01 0.238643 0.549496 + Vib (V=0) 1 0.115735D+01 0.063464 0.146132 + Vib (V=0) 2 0.115697D+01 0.063323 0.145808 + Vib (V=0) 3 0.105279D+01 0.022343 0.051447 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.271012D+08 7.432988 17.115087 + Rotational 0.889681D+05 4.949234 11.396033 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000105345 0.000126023 -0.000000181 + 2 6 -0.000160683 0.000042386 -0.000001990 + 3 6 -0.000144217 0.000109549 -0.000001018 + 4 6 -0.000020315 -0.000175000 -0.000000214 + 5 6 0.000076648 -0.000090231 0.000000359 + 6 6 0.000144059 -0.000012221 0.000001673 + 7 1 -0.000016319 -0.000025316 0.000000192 + 8 1 0.000018177 -0.000020330 0.000000949 + 9 1 0.000026250 -0.000013091 0.000000866 + 10 1 0.000007191 0.000030154 0.000000254 + 11 1 -0.000009709 0.000025009 -0.000000298 + 12 1 -0.000026428 0.000003068 -0.000000591 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000175000 RMS 0.000066303 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000163084 RMS 0.000041637 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.01742 0.01753 0.01895 0.02455 0.02466 + Eigenvalues --- 0.02673 0.02930 0.02933 0.03013 0.10686 + Eigenvalues --- 0.11135 0.11194 0.12058 0.12556 0.12600 + Eigenvalues --- 0.19266 0.19332 0.19337 0.27024 0.36235 + Eigenvalues --- 0.36247 0.36518 0.36519 0.36533 0.36697 + Eigenvalues --- 0.42654 0.42724 0.48465 0.48526 0.52863 + Angle between quadratic step and forces= 25.28 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00009880 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62407 -0.00016 0.00000 -0.00037 -0.00037 2.62370 + R2 2.62385 -0.00011 0.00000 -0.00017 -0.00017 2.62367 + R3 2.04430 0.00003 0.00000 0.00009 0.00009 2.04439 + R4 2.62376 -0.00004 0.00000 -0.00000 -0.00000 2.62376 + R5 2.04431 0.00003 0.00000 0.00008 0.00008 2.04438 + R6 2.62406 -0.00016 0.00000 -0.00039 -0.00039 2.62367 + R7 2.04431 0.00003 0.00000 0.00008 0.00008 2.04439 + R8 2.62386 -0.00011 0.00000 -0.00016 -0.00016 2.62370 + R9 2.04430 0.00003 0.00000 0.00009 0.00009 2.04439 + R10 2.62398 -0.00009 0.00000 -0.00021 -0.00021 2.62376 + R11 2.04431 0.00003 0.00000 0.00008 0.00008 2.04438 + R12 2.04431 0.00003 0.00000 0.00008 0.00008 2.04439 + A1 2.09441 -0.00001 0.00000 -0.00002 -0.00002 2.09439 + A2 2.09435 -0.00000 0.00000 0.00001 0.00001 2.09435 + A3 2.09443 0.00001 0.00000 0.00001 0.00001 2.09444 + A4 2.09440 -0.00000 0.00000 -0.00002 -0.00002 2.09438 + A5 2.09432 0.00001 0.00000 0.00015 0.00015 2.09447 + A6 2.09446 -0.00001 0.00000 -0.00013 -0.00013 2.09433 + A7 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441 + A8 2.09449 -0.00001 0.00000 -0.00013 -0.00013 2.09435 + A9 2.09433 0.00000 0.00000 0.00009 0.00009 2.09442 + A10 2.09441 -0.00001 0.00000 -0.00002 -0.00002 2.09439 + A11 2.09429 0.00002 0.00000 0.00015 0.00015 2.09444 + A12 2.09448 -0.00001 0.00000 -0.00013 -0.00013 2.09435 + A13 2.09440 -0.00000 0.00000 -0.00003 -0.00003 2.09438 + A14 2.09445 0.00000 0.00000 0.00003 0.00003 2.09447 + A15 2.09433 0.00000 0.00000 -0.00000 -0.00000 2.09433 + A16 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441 + A17 2.09446 -0.00001 0.00000 -0.00004 -0.00004 2.09442 + A18 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 + D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 + D2 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14159 + D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 + D4 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 + D5 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 + D6 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 + D7 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D8 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 + D9 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 + D10 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 -3.14159 + D11 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 + D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D13 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 + D14 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 + D15 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 + D16 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 + D17 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 + D18 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 + D19 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 + D20 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 + D21 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 + D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 + D23 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 + D24 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 + Item Value Threshold Converged? + Maximum Force 0.000163 0.000450 YES + RMS Force 0.000042 0.000300 YES + Maximum Displacement 0.000279 0.001800 YES + RMS Displacement 0.000099 0.001200 YES + Predicted change in Energy=-1.015969D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3886 -DE/DX = -0.0002 ! + ! R2 R(1,6) 1.3885 -DE/DX = -0.0001 ! + ! R3 R(1,7) 1.0818 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.3884 -DE/DX = 0.0 ! + ! R5 R(2,8) 1.0818 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.3886 -DE/DX = -0.0002 ! + ! R7 R(3,9) 1.0818 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.3885 -DE/DX = -0.0001 ! + ! R9 R(4,10) 1.0818 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.3885 -DE/DX = -0.0001 ! + ! R11 R(5,11) 1.0818 -DE/DX = 0.0 ! + ! R12 R(6,12) 1.0818 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 120.001 -DE/DX = 0.0 ! + ! A2 A(2,1,7) 119.9972 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 120.0018 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 120.0005 -DE/DX = 0.0 ! + ! A5 A(1,2,8) 119.9957 -DE/DX = 0.0 ! + ! A6 A(3,2,8) 120.0038 -DE/DX = 0.0 ! + ! A7 A(2,3,4) 119.9985 -DE/DX = 0.0 ! + ! A8 A(2,3,9) 120.0054 -DE/DX = 0.0 ! + ! A9 A(4,3,9) 119.9961 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 120.001 -DE/DX = 0.0 ! + ! A11 A(3,4,10) 119.9941 -DE/DX = 0.0 ! + ! A12 A(5,4,10) 120.0048 -DE/DX = 0.0 ! + ! A13 A(4,5,6) 120.0005 -DE/DX = 0.0 ! + ! A14 A(4,5,11) 120.0031 -DE/DX = 0.0 ! + ! A15 A(6,5,11) 119.9964 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 119.9985 -DE/DX = 0.0 ! + ! A17 A(1,6,12) 120.0036 -DE/DX = 0.0 ! + ! A18 A(5,6,12) 119.9979 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! + ! D2 D(6,1,2,8) 180.0014 -DE/DX = 0.0 ! + ! D3 D(7,1,2,3) 179.9994 -DE/DX = 0.0 ! + ! D4 D(7,1,2,8) 0.001 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! + ! D6 D(2,1,6,12) 180.0006 -DE/DX = 0.0 ! + ! D7 D(7,1,6,5) 180.0001 -DE/DX = 0.0 ! + ! D8 D(7,1,6,12) 0.001 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) 0.0004 -DE/DX = 0.0 ! + ! D10 D(1,2,3,9) -179.9985 -DE/DX = 0.0 ! + ! D11 D(8,2,3,4) -180.0012 -DE/DX = 0.0 ! + ! D12 D(8,2,3,9) -0.0001 -DE/DX = 0.0 ! + ! D13 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! + ! D14 D(2,3,4,10) 180.0003 -DE/DX = 0.0 ! + ! D15 D(9,3,4,5) 179.9987 -DE/DX = 0.0 ! + ! D16 D(9,3,4,10) -0.0008 -DE/DX = 0.0 ! + ! D17 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! + ! D18 D(3,4,5,11) 179.9997 -DE/DX = 0.0 ! + ! D19 D(10,4,5,6) 179.9993 -DE/DX = 0.0 ! + ! D20 D(10,4,5,11) -0.0008 -DE/DX = 0.0 ! + ! D21 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! + ! D22 D(4,5,6,12) -180.0004 -DE/DX = 0.0 ! + ! D23 D(11,5,6,1) -179.9995 -DE/DX = 0.0 ! + ! D24 D(11,5,6,12) -0.0003 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.107894D-04 0.274239D-04 0.914764D-04 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z -0.107894D-04 -0.274239D-04 -0.914764D-04 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.644158D+02 0.954543D+01 0.106207D+02 + aniso 0.378643D+02 0.561091D+01 0.624297D+01 + xx 0.770439D+02 0.114167D+02 0.127028D+02 + yx -0.103955D-01 -0.154045D-02 -0.171399D-02 + yy 0.770304D+02 0.114147D+02 0.127006D+02 + zx 0.122066D-01 0.180883D-02 0.201259D-02 + zy -0.243052D-01 -0.360165D-02 -0.400738D-02 + zz 0.391729D+02 0.580483D+01 0.645874D+01 + + ---------------------------------------------------------------------- + + 6 -1.88650342 3.57457543 -2.75658308 + 6 0.64142265 3.76047997 -2.07777637 + 6 1.74374127 1.89348904 -0.60015019 + 6 0.31821611 -0.15961665 0.19880258 + 6 -2.20950179 -0.34550917 -0.47995614 + 6 -3.31191432 1.52164057 -1.95768794 + 1 -2.74527649 5.02930582 -3.90786252 + 1 1.75183584 5.36006814 -2.70027121 + 1 3.71312034 2.03819099 -0.07119293 + 1 1.17721915 -1.61419960 1.35009677 + 1 -3.32013331 -1.94498579 0.14243577 + 1 -5.28131929 1.37672118 -2.48648905 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.130598D-04 0.331946D-04 0.110725D-03 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.130598D-04 0.331946D-04 0.110725D-03 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.644158D+02 0.954543D+01 0.106207D+02 + aniso 0.378643D+02 0.561091D+01 0.624297D+01 + xx 0.745123D+02 0.110416D+02 0.122854D+02 + yx 0.491453D+01 0.728258D+00 0.810296D+00 + yy 0.675306D+02 0.100070D+02 0.111343D+02 + zx 0.808497D+01 0.119807D+01 0.133303D+01 + zy -0.156618D+02 -0.232083D+01 -0.258228D+01 + zz 0.512044D+02 0.758771D+01 0.844247D+01 + + ---------------------------------------------------------------------- + 1\1\GINC-SHAS0607\Freq\RM062X\def2TZVPP\C6H6\JVALEGRE@COLOSTATE.EDU\04 + -Jan-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/de + f2TZVPP Freq\\Benzene\\0,1\C,-1.2051732785,-2.2913109356,0.0000590429\ + C,0.1834252845,-2.2913824449,0.0005101295\C,0.8777153167,-1.0890028275 + ,-0.0000422689\C,0.1834591109,0.1135765014,-0.001037091\C,-1.205026309 + 7,0.1136474174,-0.0014838126\C,-1.8993727251,-1.0888291571,-0.00094016 + 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MEN ARE MORTAL; BUT IDEAS + ARE IMMORTAL. + -- WALTER LIPPMANN + Job cpu time: 0 days 1 hours 14 minutes 27.8 seconds. + Elapsed time: 0 days 0 hours 3 minutes 8.5 seconds. + File lengths (MBytes): RWF= 696 Int= 0 D2E= 0 Chk= 16 Scr= 16 + Normal termination of Gaussian 16 at Fri Jan 4 17:37:07 2019. diff --git a/goodvibes/examples/gconf_ee_boltz/Aminoxylation_TS1_R.log b/goodvibes/examples/gconf_ee_boltz/Aminoxylation_TS1_R.log new file mode 100755 index 0000000..4812829 --- /dev/null +++ b/goodvibes/examples/gconf_ee_boltz/Aminoxylation_TS1_R.log @@ -0,0 +1,49521 @@ +Job Start Time: Tue Jul 24 18:04:44 MDT 2018 +SLURM Job ID: 1112565 +SLURM Job Name: TS_ROanti8_2_maxstep10 + Entering Gaussian System, Link 0=/projects/jvalegre@colostate.edu/g16/g16 + Initial command: + /projects/jvalegre@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/jvalegre@colostate.edu/1112565/Gau-194152.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/1112565/" + Entering Link 1 = /projects/jvalegre@colostate.edu/g16/l1.exe PID= 194153. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 24-Jul-2018 + ****************************************** + %chk=ku800ddg.chk + %nprocshared=24 + Will use up to 24 processors via shared memory. + %mem=98GB + ---------------------------------------------------------------------- + # opt=(calcfc,ts,recalc=2,noeigentest,maxcycles=200,maxstep=10) freq=n + oraman scrf=(solvent=Chloroform,smd) def2tzvpp empiricaldispersion=gd3 + m062x + ---------------------------------------------------------------------- + 1/5=1,6=200,8=10,10=4,11=1,18=20,26=3,38=1,71=2/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=44,7=202,11=2,25=1,30=1,70=32201,71=2,72=7,74=-55,124=31,140=1/1,2,3; + 4//1; + 5/5=2,38=5,53=7/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1,13=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/10=1,18=20,25=1/1,2,3,16; + 1/5=1,6=200,8=10,10=4,11=1,18=20,26=3,71=2/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=44,7=202,11=2,25=1,30=1,70=32205,71=1,72=7,74=-55,124=31/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=7/2; + 7//1,2,3,16; + 1/5=1,6=200,8=10,11=1,18=20,26=3,71=2/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ------------------- + Title Card Required + ------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + H -0.11793 2.45699 1.26575 + C 0.60754 2.66807 0.48591 + C 1.55111 1.70551 0.16773 + N 1.52998 0.43888 0.59081 + C 2.4661 -0.59565 0.12247 + C 2.63442 -1.49372 1.35035 + C 1.23071 -1.47096 1.976 + C 0.76559 -0.02039 1.77226 + H -0.31247 0.06681 1.60375 + H 3.3976 -0.11095 -0.1888 + C 1.96734 -1.41687 -1.16331 + H 2.95555 -2.48749 1.03841 + H 3.37251 -1.07248 2.04475 + H 1.21624 -1.75501 3.03192 + H 0.57091 -2.15603 1.43293 + H 1.03009 0.62127 2.62274 + O 2.43188 -2.55347 -1.24362 + O 1.2207 -0.79232 -1.98046 + H 0.07999 0.12568 -1.63335 + O -0.60988 1.95925 -1.15512 + N -0.74998 0.70275 -1.24047 + H -4.5839 0.5498 1.27285 + H -2.9441 -3.14109 -0.2199 + H -4.69088 -1.9236 1.06622 + C -1.80141 0.03534 -0.6054 + C -3.87794 -1.37479 0.59964 + C -1.85309 -1.36635 -0.72914 + C -2.78476 0.73267 0.11561 + C -3.81704 0.01785 0.71654 + C -2.89559 -2.06022 -0.12448 + H -1.08364 -1.87656 -1.30161 + H -2.73024 1.81379 0.17398 + H 2.29582 1.92286 -0.59368 + C 0.72452 4.08662 0.02512 + H -0.2259 4.42353 -0.40651 + H 0.96521 4.76267 0.85661 + H 1.49863 4.19803 -0.74063 + + Add virtual bond connecting atoms H19 and O18 Dist= 2.84D+00. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0858 calculate D2E/DX2 analytically ! + ! R2 R(2,3) 1.3849 calculate D2E/DX2 analytically ! + ! R3 R(2,34) 1.4961 calculate D2E/DX2 analytically ! + ! R4 R(3,4) 1.3356 calculate D2E/DX2 analytically ! + ! R5 R(3,33) 1.087 calculate D2E/DX2 analytically ! + ! R6 R(4,5) 1.4717 calculate D2E/DX2 analytically ! + ! R7 R(4,8) 1.4802 calculate D2E/DX2 analytically ! + ! R8 R(5,6) 1.5305 calculate D2E/DX2 analytically ! + ! R9 R(5,10) 1.0952 calculate D2E/DX2 analytically ! + ! R10 R(5,11) 1.6051 calculate D2E/DX2 analytically ! + ! R11 R(6,7) 1.537 calculate D2E/DX2 analytically ! + ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! + ! R13 R(6,13) 1.0975 calculate D2E/DX2 analytically ! + ! R14 R(7,8) 1.5369 calculate D2E/DX2 analytically ! + ! R15 R(7,14) 1.0936 calculate D2E/DX2 analytically ! + ! R16 R(7,15) 1.0953 calculate D2E/DX2 analytically ! + ! R17 R(8,9) 1.0946 calculate D2E/DX2 analytically ! + ! R18 R(8,16) 1.0977 calculate D2E/DX2 analytically ! + ! R19 R(11,17) 1.2305 calculate D2E/DX2 analytically ! + ! R20 R(11,18) 1.2709 calculate D2E/DX2 analytically ! + ! R21 R(18,19) 1.5048 calculate D2E/DX2 analytically ! + ! R22 R(19,21) 1.0845 calculate D2E/DX2 analytically ! + ! R23 R(20,21) 1.2672 calculate D2E/DX2 analytically ! + ! R24 R(21,25) 1.3979 calculate D2E/DX2 analytically ! + ! R25 R(22,29) 1.0865 calculate D2E/DX2 analytically ! + ! R26 R(23,30) 1.0862 calculate D2E/DX2 analytically ! + ! R27 R(24,26) 1.0862 calculate D2E/DX2 analytically ! + ! R28 R(25,27) 1.4081 calculate D2E/DX2 analytically ! + ! R29 R(25,28) 1.4047 calculate D2E/DX2 analytically ! + ! R30 R(26,29) 1.3989 calculate D2E/DX2 analytically ! + ! R31 R(26,30) 1.3997 calculate D2E/DX2 analytically ! + ! R32 R(27,30) 1.3906 calculate D2E/DX2 analytically ! + ! R33 R(27,31) 1.0863 calculate D2E/DX2 analytically ! + ! R34 R(28,29) 1.392 calculate D2E/DX2 analytically ! + ! R35 R(28,32) 1.0841 calculate D2E/DX2 analytically ! + ! R36 R(34,35) 1.0969 calculate D2E/DX2 analytically ! + ! R37 R(34,36) 1.0983 calculate D2E/DX2 analytically ! + ! R38 R(34,37) 1.0945 calculate D2E/DX2 analytically ! + ! A1 A(1,2,3) 119.0182 calculate D2E/DX2 analytically ! + ! A2 A(1,2,34) 117.2429 calculate D2E/DX2 analytically ! + ! A3 A(3,2,34) 122.3415 calculate D2E/DX2 analytically ! + ! A4 A(2,3,4) 125.1402 calculate D2E/DX2 analytically ! + ! A5 A(2,3,33) 119.2559 calculate D2E/DX2 analytically ! + ! A6 A(4,3,33) 114.9838 calculate D2E/DX2 analytically ! + ! A7 A(3,4,5) 123.7644 calculate D2E/DX2 analytically ! + ! A8 A(3,4,8) 123.7285 calculate D2E/DX2 analytically ! + ! A9 A(5,4,8) 111.3688 calculate D2E/DX2 analytically ! + ! A10 A(4,5,6) 103.1271 calculate D2E/DX2 analytically ! + ! A11 A(4,5,10) 108.6833 calculate D2E/DX2 analytically ! + ! A12 A(4,5,11) 114.6398 calculate D2E/DX2 analytically ! + ! A13 A(6,5,10) 113.2129 calculate D2E/DX2 analytically ! + ! A14 A(6,5,11) 112.1242 calculate D2E/DX2 analytically ! + ! A15 A(10,5,11) 105.2511 calculate D2E/DX2 analytically ! + ! A16 A(5,6,7) 102.5589 calculate D2E/DX2 analytically ! + ! A17 A(5,6,12) 109.7419 calculate D2E/DX2 analytically ! + ! A18 A(5,6,13) 110.8771 calculate D2E/DX2 analytically ! + ! A19 A(7,6,12) 113.5197 calculate D2E/DX2 analytically ! + ! A20 A(7,6,13) 110.5469 calculate D2E/DX2 analytically ! + ! A21 A(12,6,13) 109.4449 calculate D2E/DX2 analytically ! + ! A22 A(6,7,8) 103.6743 calculate D2E/DX2 analytically ! + ! A23 A(6,7,14) 113.6592 calculate D2E/DX2 analytically ! + ! A24 A(6,7,15) 109.8209 calculate D2E/DX2 analytically ! + ! A25 A(8,7,14) 111.6642 calculate D2E/DX2 analytically ! + ! A26 A(8,7,15) 110.0176 calculate D2E/DX2 analytically ! + ! A27 A(14,7,15) 107.9588 calculate D2E/DX2 analytically ! + ! A28 A(4,8,7) 104.0267 calculate D2E/DX2 analytically ! + ! A29 A(4,8,9) 111.1616 calculate D2E/DX2 analytically ! + ! A30 A(4,8,16) 108.2157 calculate D2E/DX2 analytically ! + ! A31 A(7,8,9) 113.1821 calculate D2E/DX2 analytically ! + ! A32 A(7,8,16) 112.0905 calculate D2E/DX2 analytically ! + ! A33 A(9,8,16) 108.06 calculate D2E/DX2 analytically ! + ! A34 A(5,11,17) 114.0518 calculate D2E/DX2 analytically ! + ! A35 A(5,11,18) 116.4981 calculate D2E/DX2 analytically ! + ! A36 A(17,11,18) 129.3261 calculate D2E/DX2 analytically ! + ! A37 A(11,18,19) 126.6412 calculate D2E/DX2 analytically ! + ! A38 A(19,21,20) 117.8661 calculate D2E/DX2 analytically ! + ! A39 A(19,21,25) 119.0855 calculate D2E/DX2 analytically ! + ! A40 A(20,21,25) 121.733 calculate D2E/DX2 analytically ! + ! A41 A(21,25,27) 117.5769 calculate D2E/DX2 analytically ! + ! A42 A(21,25,28) 121.5135 calculate D2E/DX2 analytically ! + ! A43 A(27,25,28) 120.9035 calculate D2E/DX2 analytically ! + ! A44 A(24,26,29) 119.9814 calculate D2E/DX2 analytically ! + ! A45 A(24,26,30) 120.0049 calculate D2E/DX2 analytically ! + ! A46 A(29,26,30) 120.0128 calculate D2E/DX2 analytically ! + ! A47 A(25,27,30) 119.0777 calculate D2E/DX2 analytically ! + ! A48 A(25,27,31) 119.1993 calculate D2E/DX2 analytically ! + ! A49 A(30,27,31) 121.7204 calculate D2E/DX2 analytically ! + ! A50 A(25,28,29) 119.0649 calculate D2E/DX2 analytically ! + ! A51 A(25,28,32) 119.1772 calculate D2E/DX2 analytically ! + ! A52 A(29,28,32) 121.7479 calculate D2E/DX2 analytically ! + ! A53 A(22,29,26) 119.9646 calculate D2E/DX2 analytically ! + ! A54 A(22,29,28) 119.5394 calculate D2E/DX2 analytically ! + ! A55 A(26,29,28) 120.4941 calculate D2E/DX2 analytically ! + ! A56 A(23,30,26) 120.0941 calculate D2E/DX2 analytically ! + ! A57 A(23,30,27) 119.4595 calculate D2E/DX2 analytically ! + ! A58 A(26,30,27) 120.4462 calculate D2E/DX2 analytically ! + ! A59 A(2,34,35) 110.1627 calculate D2E/DX2 analytically ! + ! A60 A(2,34,36) 111.5668 calculate D2E/DX2 analytically ! + ! A61 A(2,34,37) 111.5489 calculate D2E/DX2 analytically ! + ! A62 A(35,34,36) 107.3806 calculate D2E/DX2 analytically ! + ! A63 A(35,34,37) 107.8331 calculate D2E/DX2 analytically ! + ! A64 A(36,34,37) 108.1797 calculate D2E/DX2 analytically ! + ! A65 L(18,19,21,3,-1) 177.8832 calculate D2E/DX2 analytically ! + ! A66 L(18,19,21,3,-2) 188.5771 calculate D2E/DX2 analytically ! + ! D1 D(1,2,3,4) 11.1291 calculate D2E/DX2 analytically ! + ! D2 D(1,2,3,33) -178.371 calculate D2E/DX2 analytically ! + ! D3 D(34,2,3,4) 177.2584 calculate D2E/DX2 analytically ! + ! D4 D(34,2,3,33) -12.2416 calculate D2E/DX2 analytically ! + ! D5 D(1,2,34,35) -61.8002 calculate D2E/DX2 analytically ! + ! D6 D(1,2,34,36) 57.3636 calculate D2E/DX2 analytically ! + ! D7 D(1,2,34,37) 178.4802 calculate D2E/DX2 analytically ! + ! D8 D(3,2,34,35) 131.838 calculate D2E/DX2 analytically ! + ! D9 D(3,2,34,36) -108.9982 calculate D2E/DX2 analytically ! + ! D10 D(3,2,34,37) 12.1184 calculate D2E/DX2 analytically ! + ! D11 D(2,3,4,5) 173.2725 calculate D2E/DX2 analytically ! + ! D12 D(2,3,4,8) -19.9854 calculate D2E/DX2 analytically ! + ! D13 D(33,3,4,5) 2.4133 calculate D2E/DX2 analytically ! + ! D14 D(33,3,4,8) 169.1554 calculate D2E/DX2 analytically ! + ! D15 D(3,4,5,6) 147.4767 calculate D2E/DX2 analytically ! + ! D16 D(3,4,5,10) 27.0724 calculate D2E/DX2 analytically ! + ! D17 D(3,4,5,11) -90.3537 calculate D2E/DX2 analytically ! + ! D18 D(8,4,5,6) -20.7048 calculate D2E/DX2 analytically ! + ! D19 D(8,4,5,10) -141.1091 calculate D2E/DX2 analytically ! + ! D20 D(8,4,5,11) 101.4648 calculate D2E/DX2 analytically ! + ! D21 D(3,4,8,7) -171.3657 calculate D2E/DX2 analytically ! + ! D22 D(3,4,8,9) 66.5071 calculate D2E/DX2 analytically ! + ! D23 D(3,4,8,16) -52.0059 calculate D2E/DX2 analytically ! + ! D24 D(5,4,8,7) -3.1792 calculate D2E/DX2 analytically ! + ! D25 D(5,4,8,9) -125.3064 calculate D2E/DX2 analytically ! + ! D26 D(5,4,8,16) 116.1806 calculate D2E/DX2 analytically ! + ! D27 D(4,5,6,7) 35.8743 calculate D2E/DX2 analytically ! + ! D28 D(4,5,6,12) 156.8268 calculate D2E/DX2 analytically ! + ! D29 D(4,5,6,13) -82.1477 calculate D2E/DX2 analytically ! + ! D30 D(10,5,6,7) 153.1273 calculate D2E/DX2 analytically ! + ! D31 D(10,5,6,12) -85.9202 calculate D2E/DX2 analytically ! + ! D32 D(10,5,6,13) 35.1052 calculate D2E/DX2 analytically ! + ! D33 D(11,5,6,7) -87.9699 calculate D2E/DX2 analytically ! + ! D34 D(11,5,6,12) 32.9826 calculate D2E/DX2 analytically ! + ! D35 D(11,5,6,13) 154.0081 calculate D2E/DX2 analytically ! + ! D36 D(4,5,11,17) -153.1122 calculate D2E/DX2 analytically ! + ! D37 D(4,5,11,18) 30.5533 calculate D2E/DX2 analytically ! + ! D38 D(6,5,11,17) -35.9701 calculate D2E/DX2 analytically ! + ! D39 D(6,5,11,18) 147.6954 calculate D2E/DX2 analytically ! + ! D40 D(10,5,11,17) 87.5242 calculate D2E/DX2 analytically ! + ! D41 D(10,5,11,18) -88.8103 calculate D2E/DX2 analytically ! + ! D42 D(5,6,7,8) -38.2448 calculate D2E/DX2 analytically ! + ! D43 D(5,6,7,14) -159.6706 calculate D2E/DX2 analytically ! + ! D44 D(5,6,7,15) 79.2826 calculate D2E/DX2 analytically ! + ! D45 D(12,6,7,8) -156.5635 calculate D2E/DX2 analytically ! + ! D46 D(12,6,7,14) 82.0107 calculate D2E/DX2 analytically ! + ! D47 D(12,6,7,15) -39.0361 calculate D2E/DX2 analytically ! + ! D48 D(13,6,7,8) 80.0107 calculate D2E/DX2 analytically ! + ! D49 D(13,6,7,14) -41.4151 calculate D2E/DX2 analytically ! + ! D50 D(13,6,7,15) -162.4619 calculate D2E/DX2 analytically ! + ! D51 D(6,7,8,4) 25.7285 calculate D2E/DX2 analytically ! + ! D52 D(6,7,8,9) 146.5096 calculate D2E/DX2 analytically ! + ! D53 D(6,7,8,16) -90.9589 calculate D2E/DX2 analytically ! + ! D54 D(14,7,8,4) 148.4827 calculate D2E/DX2 analytically ! + ! D55 D(14,7,8,9) -90.7362 calculate D2E/DX2 analytically ! + ! D56 D(14,7,8,16) 31.7953 calculate D2E/DX2 analytically ! + ! D57 D(15,7,8,4) -91.6617 calculate D2E/DX2 analytically ! + ! D58 D(15,7,8,9) 29.1193 calculate D2E/DX2 analytically ! + ! D59 D(15,7,8,16) 151.6509 calculate D2E/DX2 analytically ! + ! D60 D(5,11,18,19) -42.7145 calculate D2E/DX2 analytically ! + ! D61 D(17,11,18,19) 141.6138 calculate D2E/DX2 analytically ! + ! D62 D(11,18,21,20) 97.9632 calculate D2E/DX2 analytically ! + ! D63 D(11,18,21,25) -64.9817 calculate D2E/DX2 analytically ! + ! D64 D(19,21,25,27) -11.7205 calculate D2E/DX2 analytically ! + ! D65 D(19,21,25,28) 169.1694 calculate D2E/DX2 analytically ! + ! D66 D(20,21,25,27) -178.3415 calculate D2E/DX2 analytically ! + ! D67 D(20,21,25,28) 2.5484 calculate D2E/DX2 analytically ! + ! D68 D(21,25,27,30) -179.1677 calculate D2E/DX2 analytically ! + ! D69 D(21,25,27,31) 0.2653 calculate D2E/DX2 analytically ! + ! D70 D(28,25,27,30) -0.0519 calculate D2E/DX2 analytically ! + ! D71 D(28,25,27,31) 179.3811 calculate D2E/DX2 analytically ! + ! D72 D(21,25,28,29) 179.3411 calculate D2E/DX2 analytically ! + ! D73 D(21,25,28,32) 0.4672 calculate D2E/DX2 analytically ! + ! D74 D(27,25,28,29) 0.2604 calculate D2E/DX2 analytically ! + ! D75 D(27,25,28,32) -178.6134 calculate D2E/DX2 analytically ! + ! D76 D(24,26,29,22) -0.0895 calculate D2E/DX2 analytically ! + ! D77 D(24,26,29,28) -179.5824 calculate D2E/DX2 analytically ! + ! D78 D(30,26,29,22) 179.5641 calculate D2E/DX2 analytically ! + ! D79 D(30,26,29,28) 0.0711 calculate D2E/DX2 analytically ! + ! D80 D(24,26,30,23) -0.0672 calculate D2E/DX2 analytically ! + ! D81 D(24,26,30,27) 179.7958 calculate D2E/DX2 analytically ! + ! D82 D(29,26,30,23) -179.7207 calculate D2E/DX2 analytically ! + ! D83 D(29,26,30,27) 0.1423 calculate D2E/DX2 analytically ! + ! D84 D(25,27,30,23) 179.7137 calculate D2E/DX2 analytically ! + ! D85 D(25,27,30,26) -0.1502 calculate D2E/DX2 analytically ! + ! D86 D(31,27,30,23) 0.2955 calculate D2E/DX2 analytically ! + ! D87 D(31,27,30,26) -179.5684 calculate D2E/DX2 analytically ! + ! D88 D(25,28,29,22) -179.7638 calculate D2E/DX2 analytically ! + ! D89 D(25,28,29,26) -0.2687 calculate D2E/DX2 analytically ! + ! D90 D(32,28,29,22) -0.9201 calculate D2E/DX2 analytically ! + ! D91 D(32,28,29,26) 178.575 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 200 maximum allowed number of steps= 222. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.117931 2.456993 1.265751 + 2 6 0 0.607543 2.668072 0.485908 + 3 6 0 1.551106 1.705507 0.167730 + 4 7 0 1.529975 0.438880 0.590810 + 5 6 0 2.466101 -0.595652 0.122466 + 6 6 0 2.634423 -1.493715 1.350350 + 7 6 0 1.230714 -1.470963 1.976003 + 8 6 0 0.765589 -0.020386 1.772257 + 9 1 0 -0.312473 0.066813 1.603748 + 10 1 0 3.397598 -0.110947 -0.188800 + 11 6 0 1.967336 -1.416872 -1.163307 + 12 1 0 2.955547 -2.487490 1.038412 + 13 1 0 3.372509 -1.072477 2.044755 + 14 1 0 1.216241 -1.755014 3.031920 + 15 1 0 0.570907 -2.156034 1.432928 + 16 1 0 1.030093 0.621272 2.622742 + 17 8 0 2.431879 -2.553467 -1.243623 + 18 8 0 1.220699 -0.792319 -1.980464 + 19 1 0 0.079989 0.125678 -1.633350 + 20 8 0 -0.609884 1.959254 -1.155115 + 21 7 0 -0.749983 0.702753 -1.240472 + 22 1 0 -4.583904 0.549797 1.272853 + 23 1 0 -2.944099 -3.141092 -0.219904 + 24 1 0 -4.690876 -1.923602 1.066219 + 25 6 0 -1.801406 0.035337 -0.605397 + 26 6 0 -3.877944 -1.374789 0.599641 + 27 6 0 -1.853085 -1.366351 -0.729135 + 28 6 0 -2.784764 0.732673 0.115613 + 29 6 0 -3.817038 0.017849 0.716538 + 30 6 0 -2.895593 -2.060224 -0.124481 + 31 1 0 -1.083643 -1.876561 -1.301608 + 32 1 0 -2.730235 1.813787 0.173983 + 33 1 0 2.295820 1.922862 -0.593675 + 34 6 0 0.724523 4.086616 0.025117 + 35 1 0 -0.225898 4.423527 -0.406511 + 36 1 0 0.965206 4.762673 0.856614 + 37 1 0 1.498626 4.198034 -0.740632 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085828 0.000000 + 3 C 2.134494 1.384948 0.000000 + 4 N 2.691453 2.414784 1.335585 0.000000 + 5 C 4.159683 3.773357 2.476812 1.471711 0.000000 + 6 C 4.815673 4.709137 3.578713 2.351942 1.530539 + 7 C 4.213329 4.443010 3.669123 2.378196 2.393314 + 8 C 2.678537 2.984540 2.483999 1.480212 2.438131 + 9 H 2.421786 2.977003 2.867123 2.135203 3.217690 + 10 H 4.590096 3.995320 2.614604 2.097169 1.095222 + 11 C 5.025484 4.610392 3.419672 2.590758 1.605111 + 12 H 5.826308 5.691942 4.506858 3.285764 2.158139 + 13 H 5.024657 4.905787 3.815485 2.791610 2.178103 + 14 H 4.758190 5.139687 4.504545 3.297062 3.372120 + 15 H 4.667169 4.916319 4.180074 2.891808 2.782780 + 16 H 2.555241 2.988979 2.733881 2.100452 3.129601 + 17 O 6.156557 5.795166 4.572367 3.623909 2.387553 + 18 O 4.784127 4.293397 3.311048 2.867569 2.451942 + 19 H 3.725451 3.351617 2.811394 2.673470 3.049055 + 20 O 2.519991 2.162755 2.546406 3.152584 4.197790 + 21 N 3.123780 2.947159 2.878117 2.936227 3.726480 + 22 H 4.856167 5.661934 6.339977 6.152804 7.234502 + 23 H 6.444606 6.845343 6.621680 5.787123 5.988885 + 24 H 6.335712 7.035160 7.275992 6.671306 7.340057 + 25 C 3.492807 3.731659 3.824465 3.562563 4.374877 + 26 C 5.409617 6.039640 6.256944 5.703951 6.409497 + 27 C 4.648472 4.879302 4.672172 4.055393 4.469292 + 28 C 3.377587 3.923090 4.443972 4.350758 5.416279 + 29 C 4.464801 5.162731 5.653879 5.365037 6.340910 + 30 C 5.482098 5.916191 5.834317 5.132525 5.563606 + 31 H 5.128706 5.168076 4.683169 3.971588 4.033534 + 32 H 2.903412 3.459460 4.282715 4.495943 5.727998 + 33 H 3.093373 2.138017 1.087005 2.047370 2.623884 + 34 C 2.214627 1.496088 2.524531 3.778193 4.996619 + 35 H 2.583674 2.138377 3.297746 4.467119 5.720038 + 36 H 2.580066 2.157012 3.188119 4.368616 5.612781 + 37 H 3.109671 2.153883 2.653407 3.988102 4.965921 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.536997 0.000000 + 8 C 2.416867 1.536889 0.000000 + 9 H 3.344197 2.210148 1.094631 0.000000 + 10 H 2.205327 3.351328 3.283507 4.124252 0.000000 + 11 C 2.601803 3.225028 3.465820 3.880134 2.168122 + 12 H 1.089961 2.210758 3.379504 4.186170 2.710980 + 13 H 1.097456 2.179634 2.824391 3.882211 2.431859 + 14 H 2.215219 1.093552 2.190610 2.774112 4.223069 + 15 H 2.168775 1.095262 2.171183 2.398038 3.847410 + 16 H 2.943812 2.199083 1.097730 1.774333 3.747798 + 17 O 2.809412 3.602861 4.276512 4.743928 2.830401 + 18 O 3.685769 4.014261 3.858228 3.991904 2.900555 + 19 H 4.248533 4.111066 3.477002 3.261333 3.626189 + 20 O 5.359653 4.995807 3.792151 3.358737 4.612961 + 21 N 4.794897 4.358201 3.449119 2.947104 4.355519 + 22 H 7.502412 6.195779 5.402924 4.311367 8.141092 + 23 H 6.024903 5.004039 5.241116 4.532308 7.028504 + 24 H 7.343401 6.008146 5.821832 4.839535 8.383567 + 25 C 5.083259 4.257501 3.499401 2.664251 5.217719 + 26 C 6.556572 5.291692 4.977131 3.974799 7.426469 + 27 C 4.947546 4.103478 3.863423 3.141622 5.425650 + 28 C 5.987401 4.943797 3.989558 2.961442 6.247076 + 29 C 6.656417 5.411341 4.702816 3.615455 7.272358 + 30 C 5.751273 4.667512 4.600305 3.766108 6.588480 + 31 H 4.582954 4.032802 4.039021 3.579455 4.943405 + 32 H 6.411159 5.452153 4.259044 3.307827 6.433238 + 33 H 3.945489 4.388137 3.422785 3.882883 2.348237 + 34 C 6.045168 5.911757 4.463368 4.441425 4.981027 + 35 H 6.803069 6.522507 5.047617 4.798916 5.808492 + 36 H 6.494032 6.338907 4.874003 4.923594 5.546313 + 37 H 6.169137 6.292012 4.964577 5.083619 4.741090 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.640142 0.000000 + 13 H 3.519202 1.785734 0.000000 + 14 H 4.275326 2.745138 2.467761 0.000000 + 15 H 3.039212 2.439675 3.065518 1.770324 0.000000 + 16 H 4.400752 3.985207 2.947841 2.418432 3.056131 + 17 O 1.230487 2.342278 3.727136 4.516146 3.284067 + 18 O 1.270936 3.872585 4.572872 5.103998 3.732719 + 19 H 2.482434 4.715484 5.079835 5.156822 3.853475 + 20 O 4.247394 6.107159 5.940540 5.887426 5.002782 + 21 N 3.447113 5.394619 5.562293 5.306599 4.130918 + 22 H 7.260951 8.131629 8.156722 6.484455 5.824021 + 23 H 5.290098 6.067650 7.021922 5.459304 4.007176 + 24 H 7.039840 7.667237 8.167014 6.227876 5.279665 + 25 C 4.077204 5.629864 5.917766 5.053872 3.818998 + 26 C 6.105494 6.937379 7.399244 5.657851 4.593146 + 27 C 3.845344 5.244437 5.923484 4.870047 3.342731 + 28 C 5.370161 6.646215 6.700162 5.540891 4.619575 + 29 C 6.249098 7.228294 7.392060 5.817038 4.949045 + 30 C 5.014094 5.980862 6.705992 5.192610 3.801490 + 31 H 3.088513 4.707864 5.630452 4.907515 3.208322 + 32 H 5.855995 7.181667 7.005269 6.039770 5.314316 + 33 H 3.403852 4.748700 4.134323 5.276097 4.870302 + 34 C 5.765875 7.015918 6.140603 6.588421 6.401266 + 35 H 6.284368 7.744130 7.011654 7.216436 6.878158 + 36 H 6.578079 7.520596 6.423065 6.875698 6.953856 + 37 H 5.650267 7.069926 6.248848 7.053416 6.779322 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.195455 0.000000 + 18 O 4.819136 2.260870 0.000000 + 19 H 4.388921 3.586236 1.504801 0.000000 + 20 O 4.330349 5.442868 3.406375 2.016590 0.000000 + 21 N 4.254378 4.552716 2.581940 1.084538 1.267165 + 22 H 5.774450 8.073668 6.788134 5.511605 4.865638 + 23 H 6.166865 5.504039 5.095277 4.670624 5.686537 + 24 H 6.452026 7.514369 6.746021 5.852211 6.055195 + 25 C 4.333773 5.002993 3.421833 2.145809 2.328813 + 26 C 5.671510 6.678381 5.743899 4.785696 4.987507 + 27 C 4.847519 4.476032 3.368009 2.603945 3.575843 + 28 C 4.566316 6.313446 4.771045 3.410883 2.801670 + 29 C 5.243321 7.035827 5.771394 4.551969 4.190224 + 30 C 5.490780 5.466052 4.690002 3.988601 4.737391 + 31 H 5.109557 3.580567 2.635606 2.339456 3.867736 + 32 H 4.643122 6.908685 5.200318 3.743464 2.506701 + 33 H 3.693446 4.525314 3.232843 3.036561 2.959671 + 34 C 4.341617 6.972479 5.298354 4.342231 2.774754 + 35 H 5.021059 7.512854 5.636934 4.479978 2.603938 + 36 H 4.502735 7.751647 6.242774 5.337158 3.793036 + 37 H 4.932042 6.834232 5.149568 4.403812 3.103183 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.586845 0.000000 + 23 H 4.542119 4.305804 0.000000 + 24 H 5.267751 2.484319 2.487494 0.000000 + 25 C 1.397947 3.396290 3.397654 3.870501 0.000000 + 26 C 4.181667 2.157690 2.159525 1.086163 2.784346 + 27 C 2.399894 3.890624 2.144606 3.403951 1.408088 + 28 C 2.445444 2.146987 3.891531 3.404807 1.404680 + 29 C 3.702136 1.086526 3.408497 2.157568 2.410517 + 30 C 3.671937 3.408100 1.086156 2.158581 2.412447 + 31 H 2.601524 4.976634 2.496081 4.315200 2.157602 + 32 H 2.675159 2.498254 4.975109 4.313731 2.152450 + 33 H 3.344238 7.259465 7.296580 8.146438 4.511114 + 34 C 3.902104 6.499641 8.109167 8.156786 4.815675 + 35 H 3.848937 6.067806 8.040330 7.898798 4.666690 + 36 H 4.880839 6.979556 8.883190 8.760221 5.669155 + 37 H 4.186057 7.372986 8.594867 8.890955 5.313807 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.421935 0.000000 + 28 C 2.422957 2.446942 0.000000 + 29 C 1.398862 2.804120 1.392004 0.000000 + 30 C 1.399710 1.390643 2.805388 2.423791 0.000000 + 31 H 3.416817 1.086315 3.422051 3.890135 2.168530 + 32 H 3.415470 3.420277 1.084061 2.168156 3.889008 + 33 H 7.100272 5.296290 5.266116 6.535500 6.560174 + 34 C 7.165174 6.078471 4.855123 6.136669 7.135213 + 35 H 6.926056 6.022832 4.521373 5.793749 7.017538 + 36 H 7.822441 6.929812 5.554481 6.738162 7.900648 + 37 H 7.858765 6.495882 5.575779 6.917628 7.671675 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.302011 0.000000 + 33 H 5.133961 5.085511 0.000000 + 34 C 6.370961 4.138027 2.744760 0.000000 + 35 H 6.420906 3.663253 3.556321 1.096865 0.000000 + 36 H 7.275653 4.776840 3.455199 1.098348 1.768964 + 37 H 6.624463 4.940083 2.415269 1.094541 1.771007 + 36 37 + 36 H 0.000000 + 37 H 1.776105 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.117931 2.456993 1.265751 + 2 6 0 0.607543 2.668072 0.485908 + 3 6 0 1.551106 1.705507 0.167730 + 4 7 0 1.529975 0.438880 0.590810 + 5 6 0 2.466101 -0.595652 0.122466 + 6 6 0 2.634423 -1.493715 1.350350 + 7 6 0 1.230714 -1.470963 1.976003 + 8 6 0 0.765589 -0.020386 1.772257 + 9 1 0 -0.312473 0.066813 1.603748 + 10 1 0 3.397598 -0.110947 -0.188800 + 11 6 0 1.967336 -1.416872 -1.163307 + 12 1 0 2.955547 -2.487490 1.038412 + 13 1 0 3.372509 -1.072477 2.044755 + 14 1 0 1.216241 -1.755014 3.031920 + 15 1 0 0.570907 -2.156034 1.432928 + 16 1 0 1.030093 0.621272 2.622742 + 17 8 0 2.431879 -2.553467 -1.243623 + 18 8 0 1.220699 -0.792319 -1.980464 + 19 1 0 0.079989 0.125678 -1.633350 + 20 8 0 -0.609884 1.959254 -1.155115 + 21 7 0 -0.749983 0.702753 -1.240472 + 22 1 0 -4.583904 0.549796 1.272853 + 23 1 0 -2.944099 -3.141092 -0.219904 + 24 1 0 -4.690876 -1.923603 1.066219 + 25 6 0 -1.801406 0.035337 -0.605397 + 26 6 0 -3.877944 -1.374789 0.599641 + 27 6 0 -1.853085 -1.366351 -0.729135 + 28 6 0 -2.784764 0.732673 0.115613 + 29 6 0 -3.817038 0.017849 0.716538 + 30 6 0 -2.895593 -2.060224 -0.124481 + 31 1 0 -1.083643 -1.876561 -1.301608 + 32 1 0 -2.730235 1.813787 0.173983 + 33 1 0 2.295820 1.922862 -0.593675 + 34 6 0 0.724523 4.086616 0.025117 + 35 1 0 -0.225899 4.423527 -0.406511 + 36 1 0 0.965205 4.762673 0.856614 + 37 1 0 1.498626 4.198034 -0.740632 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4532936 0.3402081 0.2575599 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1511.0787380809 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1511.0760171138 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1511.0685271731 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45631 LenP2D= 92755. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.99D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20845488. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 685. + Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2088 1243. + Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 685. + Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2157 1229. + Error on total polarization charges = 0.04349 + SCF Done: E(RM062X) = -879.398820046 A.U. after 15 cycles + NFock= 15 Conv=0.99D-08 -V/T= 2.0055 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.70 + (included in total energy above) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 841 + NBasis= 841 NAE= 70 NBE= 70 NFC= 0 NFV= 0 + NROrb= 841 NOA= 70 NOB= 70 NVA= 771 NVB= 771 + + **** Warning!!: The largest alpha MO coefficient is 0.55276561D+02 + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45631 LenP2D= 92755. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Number of processors reduced to 15 by ecpmxn. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 38 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=1111111111111111111111111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) + Differentiating once with respect to nuclear coordinates. + CalDSu exits because no D1Ps are significant. + There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 108 vectors produced by pass 0 Test12= 5.40D-14 1.00D-09 XBig12= 1.31D-01 1.92D-01. + AX will form 108 AO Fock derivatives at one time. + 108 vectors produced by pass 1 Test12= 5.40D-14 1.00D-09 XBig12= 1.03D-02 1.92D-02. + 108 vectors produced by pass 2 Test12= 5.40D-14 1.00D-09 XBig12= 2.84D-04 2.05D-03. + 108 vectors produced by pass 3 Test12= 5.40D-14 1.00D-09 XBig12= 3.08D-06 1.77D-04. + 108 vectors produced by pass 4 Test12= 5.40D-14 1.00D-09 XBig12= 3.00D-08 1.65D-05. + 108 vectors produced by pass 5 Test12= 5.40D-14 1.00D-09 XBig12= 1.98D-10 8.00D-07. + 95 vectors produced by pass 6 Test12= 5.40D-14 1.00D-09 XBig12= 1.16D-12 6.89D-08. + 21 vectors produced by pass 7 Test12= 5.40D-14 1.00D-09 XBig12= 5.91D-15 4.25D-09. + 17 vectors produced by pass 8 Test12= 5.40D-14 1.00D-09 XBig12= 2.62D-15 7.35D-09. + 4 vectors produced by pass 9 Test12= 5.40D-14 1.00D-09 XBig12= 8.64D-16 2.55D-09. + 4 vectors produced by pass 10 Test12= 5.40D-14 1.00D-09 XBig12= 1.61D-15 2.98D-09. + 4 vectors produced by pass 11 Test12= 5.40D-14 1.00D-09 XBig12= 4.71D-15 7.55D-09. + 4 vectors produced by pass 12 Test12= 5.40D-14 1.00D-09 XBig12= 1.90D-15 2.98D-09. + 4 vectors produced by pass 13 Test12= 5.40D-14 1.00D-09 XBig12= 5.10D-15 5.97D-09. + 4 vectors produced by pass 14 Test12= 5.40D-14 1.00D-09 XBig12= 3.28D-15 4.65D-09. + 4 vectors produced by pass 15 Test12= 5.40D-14 1.00D-09 XBig12= 4.14D-15 5.89D-09. + 4 vectors produced by pass 16 Test12= 5.40D-14 1.00D-09 XBig12= 2.11D-15 4.17D-09. + 4 vectors produced by pass 17 Test12= 5.40D-14 1.00D-09 XBig12= 3.27D-15 3.74D-09. + 4 vectors produced by pass 18 Test12= 5.40D-14 1.00D-09 XBig12= 5.99D-15 6.17D-09. + 4 vectors produced by pass 19 Test12= 5.40D-14 1.00D-09 XBig12= 3.19D-15 4.21D-09. + 4 vectors produced by pass 20 Test12= 5.40D-14 1.00D-09 XBig12= 3.68D-15 3.65D-09. + 4 vectors produced by pass 21 Test12= 5.40D-14 1.00D-09 XBig12= 1.81D-15 3.43D-09. + 4 vectors produced by pass 22 Test12= 5.40D-14 1.00D-09 XBig12= 1.25D-15 2.46D-09. + 4 vectors produced by pass 23 Test12= 5.40D-14 1.00D-09 XBig12= 2.45D-15 2.50D-09. + 4 vectors produced by pass 24 Test12= 5.40D-14 1.00D-09 XBig12= 2.01D-15 2.93D-09. + 4 vectors produced by pass 25 Test12= 5.40D-14 1.00D-09 XBig12= 2.32D-15 3.12D-09. + 4 vectors produced by pass 26 Test12= 5.40D-14 1.00D-09 XBig12= 2.20D-15 3.09D-09. + 4 vectors produced by pass 27 Test12= 5.40D-14 1.00D-09 XBig12= 1.79D-15 3.23D-09. + 4 vectors produced by pass 28 Test12= 5.40D-14 1.00D-09 XBig12= 1.83D-15 2.88D-09. + 4 vectors produced by pass 29 Test12= 5.40D-14 1.00D-09 XBig12= 1.33D-15 2.22D-09. + 4 vectors produced by pass 30 Test12= 5.40D-14 1.00D-09 XBig12= 2.31D-15 2.66D-09. + 4 vectors produced by pass 31 Test12= 5.40D-14 1.00D-09 XBig12= 1.52D-15 2.26D-09. + 4 vectors produced by pass 32 Test12= 5.40D-14 1.00D-09 XBig12= 1.69D-15 2.64D-09. + 4 vectors produced by pass 33 Test12= 5.40D-14 1.00D-09 XBig12= 2.01D-15 3.05D-09. + 4 vectors produced by pass 34 Test12= 5.40D-14 1.00D-09 XBig12= 2.57D-15 3.30D-09. + 4 vectors produced by pass 35 Test12= 5.40D-14 1.00D-09 XBig12= 1.82D-15 2.41D-09. + 4 vectors produced by pass 36 Test12= 5.40D-14 1.00D-09 XBig12= 1.32D-15 1.76D-09. + 4 vectors produced by pass 37 Test12= 5.40D-14 1.00D-09 XBig12= 1.78D-15 2.11D-09. + 4 vectors produced by pass 38 Test12= 5.40D-14 1.00D-09 XBig12= 2.39D-15 2.68D-09. + 2 vectors produced by pass 39 Test12= 5.40D-14 1.00D-09 XBig12= 1.69D-15 1.99D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 + Solved reduced A of dimension 903 with 114 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.69840 -19.57991 -19.57123 -14.86204 -14.81802 + Alpha occ. eigenvalues -- -10.63486 -10.60140 -10.59645 -10.58203 -10.58051 + Alpha occ. eigenvalues -- -10.57191 -10.55838 -10.55834 -10.55584 -10.55454 + Alpha occ. eigenvalues -- -10.55351 -10.54077 -10.53652 -10.53408 -1.25822 + Alpha occ. eigenvalues -- -1.15965 -1.09477 -1.07018 -0.99201 -0.93042 + Alpha occ. eigenvalues -- -0.92022 -0.87203 -0.85695 -0.84382 -0.81377 + Alpha occ. eigenvalues -- -0.78108 -0.71713 -0.71089 -0.69088 -0.68752 + Alpha occ. eigenvalues -- -0.64671 -0.63968 -0.61923 -0.61155 -0.59679 + Alpha occ. eigenvalues -- -0.56940 -0.56392 -0.54914 -0.53153 -0.52441 + Alpha occ. eigenvalues -- -0.51792 -0.51038 -0.50734 -0.49972 -0.48749 + Alpha occ. eigenvalues -- -0.48395 -0.48072 -0.47493 -0.45502 -0.45061 + Alpha occ. eigenvalues -- -0.44809 -0.43334 -0.43228 -0.41398 -0.41296 + Alpha occ. eigenvalues -- -0.41119 -0.40519 -0.38852 -0.38198 -0.33792 + Alpha occ. eigenvalues -- -0.33147 -0.32347 -0.32248 -0.30805 -0.24833 + Alpha virt. eigenvalues -- -0.08666 0.00674 0.03037 0.05117 0.06761 + Alpha virt. eigenvalues -- 0.07891 0.08703 0.09160 0.09849 0.10597 + Alpha virt. eigenvalues -- 0.11012 0.11816 0.12201 0.13084 0.13705 + Alpha virt. eigenvalues -- 0.13770 0.14462 0.14728 0.15481 0.15816 + Alpha virt. eigenvalues -- 0.16790 0.17130 0.17506 0.18655 0.19072 + Alpha virt. eigenvalues -- 0.19199 0.19474 0.20215 0.20939 0.21610 + Alpha virt. eigenvalues -- 0.21760 0.22222 0.23280 0.23631 0.24092 + Alpha virt. eigenvalues -- 0.24843 0.24993 0.25689 0.26265 0.26639 + Alpha virt. eigenvalues -- 0.26965 0.27254 0.27325 0.28203 0.29095 + Alpha virt. eigenvalues -- 0.29912 0.30496 0.30970 0.31767 0.32477 + Alpha virt. eigenvalues -- 0.33001 0.33117 0.34039 0.34315 0.35487 + Alpha virt. eigenvalues -- 0.35875 0.36538 0.36969 0.37712 0.38041 + Alpha virt. eigenvalues -- 0.38663 0.39167 0.39895 0.40307 0.40561 + Alpha virt. eigenvalues -- 0.41282 0.41709 0.42356 0.42653 0.42854 + Alpha virt. eigenvalues -- 0.43778 0.44115 0.44612 0.45040 0.45520 + Alpha virt. eigenvalues -- 0.45786 0.45924 0.46517 0.47310 0.47616 + Alpha virt. eigenvalues -- 0.47863 0.48117 0.48259 0.48844 0.49264 + Alpha virt. eigenvalues -- 0.49860 0.50273 0.50945 0.51151 0.51773 + Alpha virt. eigenvalues -- 0.52105 0.52457 0.52643 0.52964 0.53191 + Alpha virt. eigenvalues -- 0.54377 0.54753 0.55510 0.55869 0.56763 + Alpha virt. eigenvalues -- 0.57109 0.57566 0.58167 0.58946 0.60220 + Alpha virt. eigenvalues -- 0.60663 0.61226 0.62137 0.62739 0.63212 + Alpha virt. eigenvalues -- 0.64223 0.64811 0.65571 0.65701 0.66552 + Alpha virt. eigenvalues -- 0.67693 0.68972 0.69191 0.70120 0.71113 + Alpha virt. eigenvalues -- 0.71635 0.71919 0.72713 0.72835 0.73637 + Alpha virt. eigenvalues -- 0.73987 0.74929 0.75512 0.76072 0.76956 + Alpha virt. eigenvalues -- 0.77453 0.78346 0.79480 0.80163 0.81006 + Alpha virt. eigenvalues -- 0.81914 0.82575 0.83405 0.83756 0.84895 + Alpha virt. eigenvalues -- 0.85801 0.86314 0.86899 0.87731 0.87995 + Alpha virt. eigenvalues -- 0.88533 0.89336 0.90041 0.90361 0.91890 + Alpha virt. eigenvalues -- 0.92791 0.93462 0.94209 0.95262 0.95815 + Alpha virt. eigenvalues -- 0.96213 0.97026 0.98066 0.98280 0.99269 + Alpha virt. eigenvalues -- 1.00462 1.00980 1.01187 1.01426 1.02084 + Alpha virt. eigenvalues -- 1.03336 1.03813 1.04543 1.05277 1.05739 + Alpha virt. eigenvalues -- 1.06281 1.06717 1.07614 1.08302 1.09115 + Alpha virt. eigenvalues -- 1.09350 1.09516 1.10848 1.11291 1.12550 + Alpha virt. eigenvalues -- 1.12861 1.13383 1.13685 1.14105 1.14875 + Alpha virt. eigenvalues -- 1.15246 1.16263 1.16646 1.17192 1.17648 + Alpha virt. eigenvalues -- 1.17969 1.19066 1.19311 1.20194 1.20781 + Alpha virt. eigenvalues -- 1.21586 1.23043 1.23746 1.24001 1.24630 + Alpha virt. eigenvalues -- 1.25053 1.26073 1.26243 1.27152 1.27809 + Alpha virt. eigenvalues -- 1.29110 1.29729 1.30502 1.31641 1.32421 + Alpha virt. eigenvalues -- 1.33262 1.33697 1.34515 1.34885 1.35546 + Alpha virt. eigenvalues -- 1.35958 1.36482 1.36975 1.37529 1.38696 + Alpha virt. eigenvalues -- 1.38932 1.40188 1.40509 1.42035 1.42690 + Alpha virt. eigenvalues -- 1.43436 1.44317 1.44891 1.45446 1.46486 + Alpha virt. eigenvalues -- 1.47080 1.47393 1.48588 1.49241 1.49501 + Alpha virt. eigenvalues -- 1.50445 1.50714 1.51107 1.51690 1.52179 + Alpha virt. eigenvalues -- 1.53343 1.53421 1.54135 1.54766 1.55678 + Alpha virt. eigenvalues -- 1.56484 1.57228 1.57354 1.58113 1.58754 + Alpha virt. eigenvalues -- 1.59809 1.60623 1.60727 1.61433 1.61843 + Alpha virt. eigenvalues -- 1.62888 1.64215 1.64319 1.65264 1.66269 + Alpha virt. eigenvalues -- 1.67318 1.67570 1.68726 1.68914 1.69995 + Alpha virt. eigenvalues -- 1.70470 1.71082 1.71917 1.74015 1.74958 + Alpha virt. eigenvalues -- 1.75045 1.76231 1.76585 1.77997 1.78173 + Alpha virt. eigenvalues -- 1.79882 1.80375 1.81812 1.82355 1.83997 + Alpha virt. eigenvalues -- 1.84887 1.85862 1.86863 1.88259 1.88832 + Alpha virt. eigenvalues -- 1.89756 1.90991 1.91361 1.92944 1.94053 + Alpha virt. eigenvalues -- 1.95175 1.96643 1.97930 1.98368 1.98970 + Alpha virt. eigenvalues -- 1.99273 2.01575 2.02091 2.02487 2.03750 + Alpha virt. eigenvalues -- 2.06003 2.06378 2.08835 2.10032 2.11300 + Alpha virt. eigenvalues -- 2.11860 2.13743 2.16015 2.17332 2.18029 + Alpha virt. eigenvalues -- 2.18714 2.19576 2.20368 2.22109 2.23720 + Alpha virt. eigenvalues -- 2.24914 2.26022 2.27982 2.28629 2.29141 + Alpha virt. eigenvalues -- 2.30649 2.32064 2.32579 2.36088 2.37214 + Alpha virt. eigenvalues -- 2.38454 2.38983 2.39585 2.39886 2.41100 + Alpha virt. eigenvalues -- 2.41791 2.42669 2.43422 2.44709 2.45757 + Alpha virt. eigenvalues -- 2.48551 2.50356 2.50905 2.52074 2.53837 + Alpha virt. eigenvalues -- 2.55174 2.55570 2.57547 2.59142 2.60032 + Alpha virt. eigenvalues -- 2.60499 2.62320 2.62906 2.64036 2.64968 + Alpha virt. eigenvalues -- 2.65459 2.66900 2.67799 2.68660 2.69358 + Alpha virt. eigenvalues -- 2.70473 2.70729 2.71558 2.72004 2.72790 + Alpha virt. eigenvalues -- 2.73945 2.75076 2.75181 2.76351 2.76673 + Alpha virt. eigenvalues -- 2.77390 2.77852 2.78560 2.79295 2.80805 + Alpha virt. eigenvalues -- 2.81261 2.81797 2.82182 2.83171 2.83726 + Alpha virt. eigenvalues -- 2.83758 2.84291 2.85136 2.85405 2.87773 + Alpha virt. eigenvalues -- 2.88412 2.88804 2.89994 2.90194 2.91410 + Alpha virt. eigenvalues -- 2.91882 2.93123 2.94187 2.94264 2.94533 + Alpha virt. eigenvalues -- 2.96137 2.97220 2.97730 2.98559 2.98697 + Alpha virt. eigenvalues -- 2.99314 3.01014 3.01420 3.01926 3.02159 + Alpha virt. eigenvalues -- 3.02893 3.03625 3.04463 3.04745 3.05316 + Alpha virt. eigenvalues -- 3.05654 3.06182 3.06597 3.07239 3.07576 + Alpha virt. eigenvalues -- 3.08756 3.09111 3.10345 3.11076 3.11268 + Alpha virt. eigenvalues -- 3.11995 3.12706 3.13180 3.14120 3.14460 + Alpha virt. eigenvalues -- 3.15116 3.15597 3.16160 3.16935 3.17423 + Alpha virt. eigenvalues -- 3.18089 3.18378 3.19138 3.19720 3.20069 + Alpha virt. eigenvalues -- 3.20707 3.21230 3.22109 3.23527 3.24267 + Alpha virt. eigenvalues -- 3.24521 3.25117 3.25874 3.26162 3.27793 + Alpha virt. eigenvalues -- 3.28656 3.28900 3.29748 3.29941 3.30379 + Alpha virt. eigenvalues -- 3.31163 3.32182 3.32369 3.33222 3.34502 + Alpha virt. eigenvalues -- 3.34934 3.35162 3.36092 3.36447 3.37543 + Alpha virt. eigenvalues -- 3.37775 3.38579 3.39280 3.39623 3.40152 + Alpha virt. eigenvalues -- 3.41204 3.41770 3.42611 3.43058 3.43705 + Alpha virt. eigenvalues -- 3.44260 3.44507 3.45685 3.46289 3.46540 + Alpha virt. eigenvalues -- 3.47226 3.47724 3.48281 3.49738 3.50626 + Alpha virt. eigenvalues -- 3.51652 3.52085 3.52340 3.52713 3.53780 + Alpha virt. eigenvalues -- 3.54115 3.55622 3.56342 3.56952 3.57481 + Alpha virt. eigenvalues -- 3.58037 3.58386 3.58971 3.60166 3.61582 + Alpha virt. eigenvalues -- 3.61943 3.62420 3.62867 3.64100 3.65019 + Alpha virt. eigenvalues -- 3.65864 3.66942 3.67351 3.68189 3.68778 + Alpha virt. eigenvalues -- 3.69983 3.71009 3.71576 3.71709 3.72443 + Alpha virt. eigenvalues -- 3.72689 3.74764 3.75223 3.75652 3.75850 + Alpha virt. eigenvalues -- 3.76346 3.77300 3.77624 3.79749 3.80067 + Alpha virt. eigenvalues -- 3.81177 3.81487 3.82036 3.82529 3.83822 + Alpha virt. eigenvalues -- 3.84249 3.84805 3.85289 3.86196 3.86710 + Alpha virt. eigenvalues -- 3.87362 3.87691 3.89499 3.89547 3.90239 + Alpha virt. eigenvalues -- 3.91331 3.92021 3.92064 3.93568 3.93916 + Alpha virt. eigenvalues -- 3.94472 3.96013 3.96437 3.97395 3.98148 + Alpha virt. eigenvalues -- 3.99691 3.99970 4.00776 4.01433 4.02948 + Alpha virt. eigenvalues -- 4.03110 4.03990 4.04719 4.05856 4.06267 + Alpha virt. eigenvalues -- 4.06582 4.07708 4.07937 4.08954 4.09533 + Alpha virt. eigenvalues -- 4.09823 4.10798 4.11851 4.12858 4.13395 + Alpha virt. eigenvalues -- 4.14014 4.14382 4.15527 4.15917 4.16505 + Alpha virt. eigenvalues -- 4.17444 4.17901 4.18817 4.19642 4.19796 + Alpha virt. eigenvalues -- 4.20429 4.21098 4.21623 4.22214 4.22556 + Alpha virt. eigenvalues -- 4.22985 4.24379 4.25070 4.25720 4.26630 + Alpha virt. eigenvalues -- 4.26771 4.28133 4.28853 4.30122 4.31117 + Alpha virt. eigenvalues -- 4.32312 4.32867 4.33239 4.35371 4.35951 + Alpha virt. eigenvalues -- 4.36702 4.37163 4.39524 4.40779 4.41787 + Alpha virt. eigenvalues -- 4.43181 4.43614 4.45109 4.45663 4.47811 + Alpha virt. eigenvalues -- 4.48679 4.50915 4.51416 4.53137 4.54836 + Alpha virt. eigenvalues -- 4.55337 4.57757 4.58642 4.59395 4.60019 + 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0.000227 0.000581 -0.000003 + 29 C -0.005374 -0.015300 0.000004 -0.000001 0.000069 -0.000005 + 30 C -0.015524 -0.002292 -0.000004 0.000008 0.000002 -0.000000 + 31 H 0.446385 0.000111 -0.000017 -0.000005 -0.000003 0.000000 + 32 H 0.000111 0.444335 -0.000016 -0.000324 0.000333 -0.000005 + 33 H -0.000017 -0.000016 0.462438 -0.003040 0.000277 -0.000080 + 34 C -0.000005 -0.000324 -0.003040 4.885787 0.412062 0.422098 + 35 H -0.000003 0.000333 0.000277 0.412062 0.558727 -0.029240 + 36 H 0.000000 -0.000005 -0.000080 0.422098 -0.029240 0.536611 + 37 H 0.000000 0.000006 0.001566 0.425670 -0.026768 -0.021305 + 37 + 1 H 0.004310 + 2 C -0.040404 + 3 C -0.007220 + 4 N 0.000343 + 5 C 0.000054 + 6 C -0.000008 + 7 C -0.000004 + 8 C 0.000066 + 9 H -0.000020 + 10 H 0.000020 + 11 C -0.000023 + 12 H 0.000000 + 13 H 0.000000 + 14 H -0.000000 + 15 H -0.000000 + 16 H -0.000011 + 17 O -0.000000 + 18 O -0.000040 + 19 H -0.000015 + 20 O -0.000808 + 21 N -0.000388 + 22 H 0.000000 + 23 H 0.000000 + 24 H -0.000000 + 25 C 0.000146 + 26 C -0.000000 + 27 C 0.000010 + 28 C -0.000058 + 29 C -0.000001 + 30 C 0.000000 + 31 H 0.000000 + 32 H 0.000006 + 33 H 0.001566 + 34 C 0.425670 + 35 H -0.026768 + 36 H -0.021305 + 37 H 0.546261 + Mulliken charges: + 1 + 1 H 0.174135 + 2 C -0.113186 + 3 C 0.008167 + 4 N -0.030194 + 5 C -0.100317 + 6 C -0.246742 + 7 C -0.222260 + 8 C -0.237618 + 9 H 0.157667 + 10 H 0.153646 + 11 C 0.324711 + 12 H 0.144997 + 13 H 0.131450 + 14 H 0.135413 + 15 H 0.132389 + 16 H 0.184570 + 17 O -0.459647 + 18 O -0.524110 + 19 H 0.229371 + 20 O -0.306463 + 21 N 0.122332 + 22 H 0.166717 + 23 H 0.170616 + 24 H 0.166328 + 25 C 0.067364 + 26 C -0.156603 + 27 C -0.195955 + 28 C -0.160666 + 29 C -0.134492 + 30 C -0.143906 + 31 H 0.186019 + 32 H 0.178225 + 33 H 0.163375 + 34 C -0.352435 + 35 H 0.128427 + 36 H 0.140059 + 37 H 0.118618 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 C 0.060949 + 3 C 0.171542 + 4 N -0.030194 + 5 C 0.053329 + 6 C 0.029704 + 7 C 0.045542 + 8 C 0.104618 + 11 C 0.324711 + 17 O -0.459647 + 18 O -0.524110 + 20 O -0.306463 + 21 N 0.351703 + 25 C 0.067364 + 26 C 0.009726 + 27 C -0.009936 + 28 C 0.017559 + 29 C 0.032225 + 30 C 0.026709 + 34 C 0.034668 + APT charges: + 1 + 1 H 0.257846 + 2 C -0.030490 + 3 C -0.316799 + 4 N -0.059464 + 5 C -0.521288 + 6 C -1.297877 + 7 C -0.815932 + 8 C -0.575705 + 9 H 0.162691 + 10 H 0.577889 + 11 C -0.443275 + 12 H 0.559984 + 13 H 0.594608 + 14 H 0.659867 + 15 H 0.176431 + 16 H 0.588178 + 17 O 0.223842 + 18 O -0.406899 + 19 H 0.180413 + 20 O -0.243319 + 21 N 0.021849 + 22 H 0.858977 + 23 H 0.706102 + 24 H 0.995287 + 25 C 0.005758 + 26 C -0.692006 + 27 C -0.474004 + 28 C -0.481653 + 29 C -0.715482 + 30 C -0.658129 + 31 H 0.249672 + 32 H 0.432817 + 33 H 0.546527 + 34 C -1.567356 + 35 H 0.371324 + 36 H 0.682831 + 37 H 0.446783 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 2 C 0.227356 + 3 C 0.229729 + 4 N -0.059464 + 5 C 0.056601 + 6 C -0.143284 + 7 C 0.020366 + 8 C 0.175164 + 11 C -0.443275 + 17 O 0.223842 + 18 O -0.406899 + 20 O -0.243319 + 21 N 0.202262 + 25 C 0.005758 + 26 C 0.303281 + 27 C -0.224332 + 28 C -0.048835 + 29 C 0.143495 + 30 C 0.047973 + 34 C -0.066418 + Electronic spatial extent (au): = 4763.1847 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -3.6401 Y= 5.9496 Z= 8.0625 Tot= 10.6608 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -105.3526 YY= -114.4990 ZZ= -120.5114 + XY= 18.7921 XZ= 6.4699 YZ= -7.7436 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 8.1017 YY= -1.0447 ZZ= -7.0570 + XY= 18.7921 XZ= 6.4699 YZ= -7.7436 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -28.5125 YYY= 59.2546 ZZZ= 25.9749 XYY= -39.5856 + XXY= 28.6225 XXZ= 38.7010 XZZ= -5.2476 YZZ= 15.2271 + YYZ= 27.1770 XYZ= -27.5862 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3016.7278 YYYY= -2205.5667 ZZZZ= -973.3548 XXXY= 107.0971 + XXXZ= -93.9839 YYYX= 151.9834 YYYZ= -40.5204 ZZZX= 43.4240 + ZZZY= -33.9459 XXYY= -931.6738 XXZZ= -717.0935 YYZZ= -570.7156 + XXYZ= -71.4482 YYXZ= 39.4857 ZZXY= 20.3021 + N-N= 1.511068527173D+03 E-N=-5.071591756667D+03 KE= 8.745590275933D+02 + Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 + Approx polarizability: 336.092 41.848 313.261 21.396 16.814 230.326 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45631 LenP2D= 92755. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.001440918 -0.000464677 -0.000798864 + 2 6 -0.005204647 -0.000820819 -0.002952003 + 3 6 -0.000372514 -0.011020277 0.000074088 + 4 7 -0.004685022 0.007743214 -0.004561877 + 5 6 -0.001770806 -0.001860381 -0.003467743 + 6 6 -0.001153247 0.001142106 -0.000131329 + 7 6 -0.000128781 0.001555641 -0.001291678 + 8 6 0.001044986 -0.000262616 -0.000121833 + 9 1 0.002169956 -0.000330340 -0.000471163 + 10 1 -0.002789757 -0.001500907 0.000237223 + 11 6 0.002001145 0.008896670 0.009705479 + 12 1 -0.001042288 0.002676461 0.002434680 + 13 1 -0.003052039 -0.000646535 -0.003288161 + 14 1 0.000480823 0.001525131 -0.003993919 + 15 1 0.001487284 0.002083379 0.000503002 + 16 1 -0.000302913 -0.002052381 -0.003149825 + 17 8 -0.006750987 0.008091678 -0.006225395 + 18 8 0.008045972 -0.009268669 0.005831084 + 19 1 -0.001993625 0.000249585 0.001448810 + 20 8 0.003288331 -0.022286798 0.004327419 + 21 7 0.004119632 0.018423380 0.004588377 + 22 1 0.002389650 -0.001601439 -0.001714945 + 23 1 0.000161464 0.003207914 0.000297002 + 24 1 0.002508724 0.001658243 -0.001393166 + 25 6 -0.004149656 -0.001744845 0.002465219 + 26 6 0.003627298 0.003035297 -0.001908477 + 27 6 -0.002455142 0.004867151 0.003178007 + 28 6 0.002771018 -0.004183506 -0.001767112 + 29 6 0.002611681 -0.002738410 -0.001868685 + 30 6 0.000631411 0.003820443 0.000312459 + 31 1 -0.001768494 0.000496459 0.001347976 + 32 1 -0.000592860 -0.002108539 0.000495271 + 33 1 -0.000696767 -0.000137489 0.001343736 + 34 6 0.001208001 -0.000971519 -0.001120550 + 35 1 0.002128822 -0.001216733 0.001866116 + 36 1 -0.001230315 -0.003114679 -0.002540263 + 37 1 -0.001977255 -0.001141191 0.002311040 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.022286798 RMS 0.004288253 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.068422064 RMS 0.009878081 + Search for a saddle point. + Step number 1 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- -0.15811 0.00170 0.00212 0.00457 0.00653 + Eigenvalues --- 0.00829 0.00879 0.01645 0.01762 0.01805 + Eigenvalues --- 0.01866 0.01876 0.02094 0.02127 0.02250 + Eigenvalues --- 0.02309 0.02374 0.02430 0.02501 0.02675 + Eigenvalues --- 0.02856 0.02889 0.02904 0.03219 0.03906 + Eigenvalues --- 0.04050 0.04091 0.04239 0.04460 0.04836 + Eigenvalues --- 0.05034 0.05442 0.05548 0.05598 0.05681 + Eigenvalues --- 0.05912 0.06107 0.07042 0.07310 0.07568 + Eigenvalues --- 0.08810 0.08874 0.09598 0.10433 0.10790 + Eigenvalues --- 0.10839 0.11270 0.11898 0.12052 0.12314 + Eigenvalues --- 0.13104 0.13514 0.14030 0.14316 0.14816 + Eigenvalues --- 0.15753 0.17234 0.17721 0.17936 0.18887 + Eigenvalues --- 0.19084 0.19595 0.21255 0.21656 0.23091 + Eigenvalues --- 0.23238 0.24407 0.26119 0.27093 0.27497 + Eigenvalues --- 0.27840 0.30120 0.30553 0.31853 0.32069 + Eigenvalues --- 0.32434 0.32608 0.32932 0.33075 0.33355 + Eigenvalues --- 0.33490 0.33765 0.34072 0.34122 0.34587 + Eigenvalues --- 0.35273 0.35404 0.35556 0.35576 0.35741 + Eigenvalues --- 0.35778 0.35856 0.36587 0.40002 0.41094 + Eigenvalues --- 0.43336 0.45251 0.46426 0.50641 0.51363 + Eigenvalues --- 0.53169 0.58947 0.78376 0.96065 1.95807 + Eigenvectors required to have negative eigenvalues: + R23 R21 R2 R4 D11 + 1 0.44552 0.29753 0.27943 -0.25982 -0.25170 + D62 D4 D12 A12 A35 + 1 -0.24089 -0.17955 -0.16986 -0.15487 -0.14433 + RFO step: Lambda0=1.042183948D-02 Lambda=-2.11027989D-02. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.366 + Iteration 1 RMS(Cart)= 0.07389643 RMS(Int)= 0.00043945 + Iteration 2 RMS(Cart)= 0.00116483 RMS(Int)= 0.00003213 + Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00003213 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05192 -0.00145 0.00000 -0.00122 -0.00122 2.05069 + R2 2.61717 -0.00363 0.00000 -0.01497 -0.01497 2.60220 + R3 2.82720 -0.00626 0.00000 -0.00567 -0.00567 2.82153 + R4 2.52389 -0.01647 0.00000 -0.00059 -0.00058 2.52331 + R5 2.05414 -0.00145 0.00000 -0.00153 -0.00153 2.05262 + R6 2.78113 -0.00496 0.00000 -0.00195 -0.00193 2.77921 + R7 2.79720 -0.00621 0.00000 -0.00702 -0.00700 2.79020 + R8 2.89230 -0.00667 0.00000 -0.00305 -0.00304 2.88925 + R9 2.06967 -0.00310 0.00000 -0.00267 -0.00267 2.06700 + R10 3.03322 -0.02455 0.00000 -0.03223 -0.03223 3.00099 + R11 2.90450 -0.00223 0.00000 -0.00556 -0.00560 2.89890 + R12 2.05973 -0.00344 0.00000 -0.00350 -0.00350 2.05623 + R13 2.07389 -0.00438 0.00000 -0.00443 -0.00443 2.06946 + R14 2.90430 -0.00568 0.00000 -0.00754 -0.00755 2.89675 + R15 2.06651 -0.00426 0.00000 -0.00402 -0.00402 2.06250 + R16 2.06974 -0.00245 0.00000 -0.00178 -0.00178 2.06797 + R17 2.06855 -0.00209 0.00000 -0.00248 -0.00248 2.06607 + R18 2.07441 -0.00371 0.00000 -0.00300 -0.00300 2.07141 + R19 2.32528 -0.00962 0.00000 -0.00268 -0.00268 2.32261 + R20 2.40172 -0.02612 0.00000 -0.00073 -0.00073 2.40099 + R21 2.84366 -0.00574 0.00000 -0.05956 -0.05956 2.78410 + R22 2.04948 -0.00637 0.00000 0.01856 0.01856 2.06804 + R23 2.39460 -0.02144 0.00000 -0.02851 -0.02851 2.36608 + R24 2.64174 -0.00679 0.00000 0.00144 0.00144 2.64318 + R25 2.05324 -0.00335 0.00000 -0.00328 -0.00328 2.04995 + R26 2.05254 -0.00322 0.00000 -0.00319 -0.00319 2.04935 + R27 2.05255 -0.00331 0.00000 -0.00299 -0.00299 2.04956 + R28 2.66090 -0.00929 0.00000 -0.00839 -0.00838 2.65252 + R29 2.65446 -0.00903 0.00000 -0.00759 -0.00759 2.64687 + R30 2.64347 -0.00797 0.00000 -0.00558 -0.00558 2.63788 + R31 2.64507 -0.00743 0.00000 -0.00524 -0.00524 2.63983 + R32 2.62794 -0.00800 0.00000 -0.00488 -0.00488 2.62305 + R33 2.05284 -0.00220 0.00000 -0.00203 -0.00203 2.05081 + R34 2.63051 -0.00734 0.00000 -0.00462 -0.00462 2.62589 + R35 2.04858 -0.00211 0.00000 -0.00201 -0.00201 2.04657 + R36 2.07277 -0.00295 0.00000 -0.00268 -0.00268 2.07009 + R37 2.07558 -0.00411 0.00000 -0.00390 -0.00390 2.07168 + R38 2.06838 -0.00313 0.00000 -0.00319 -0.00319 2.06519 + A1 2.07726 -0.00012 0.00000 0.00010 -0.00005 2.07721 + A2 2.04628 0.00183 0.00000 0.00348 0.00333 2.04960 + A3 2.13526 -0.00171 0.00000 0.00301 0.00286 2.13813 + A4 2.18411 -0.00820 0.00000 -0.00827 -0.00827 2.17584 + A5 2.08141 0.00356 0.00000 0.00607 0.00607 2.08748 + A6 2.00685 0.00408 0.00000 0.00275 0.00275 2.00960 + A7 2.16010 0.00265 0.00000 0.00028 0.00008 2.16017 + A8 2.15947 -0.00138 0.00000 -0.00730 -0.00745 2.15202 + A9 1.94375 -0.00072 0.00000 0.00125 0.00117 1.94492 + A10 1.79991 0.00577 0.00000 -0.00252 -0.00250 1.79741 + A11 1.89688 0.00608 0.00000 0.00001 -0.00000 1.89688 + A12 2.00084 -0.02837 0.00000 0.00515 0.00514 2.00598 + A13 1.97594 -0.00320 0.00000 -0.00192 -0.00194 1.97399 + A14 1.95694 0.01562 0.00000 -0.00194 -0.00193 1.95501 + A15 1.83698 0.00306 0.00000 0.00124 0.00124 1.83822 + A16 1.78999 -0.00510 0.00000 -0.00044 -0.00044 1.78955 + A17 1.91536 0.00520 0.00000 0.00486 0.00487 1.92023 + A18 1.93517 -0.00187 0.00000 -0.00327 -0.00328 1.93189 + A19 1.98129 -0.00313 0.00000 -0.00017 -0.00017 1.98112 + A20 1.92941 0.00564 0.00000 -0.00082 -0.00083 1.92858 + A21 1.91017 -0.00090 0.00000 -0.00022 -0.00021 1.90996 + A22 1.80946 0.00550 0.00000 -0.00108 -0.00110 1.80836 + A23 1.98373 -0.00130 0.00000 -0.00326 -0.00326 1.98047 + A24 1.91674 -0.00210 0.00000 0.00227 0.00227 1.91901 + A25 1.94891 0.00026 0.00000 -0.00142 -0.00142 1.94749 + A26 1.92017 -0.00395 0.00000 0.00225 0.00224 1.92241 + A27 1.88424 0.00139 0.00000 0.00136 0.00137 1.88560 + A28 1.81561 -0.00176 0.00000 -0.00065 -0.00062 1.81499 + A29 1.94014 0.00090 0.00000 0.00201 0.00201 1.94214 + A30 1.88872 -0.00029 0.00000 0.00214 0.00213 1.89085 + A31 1.97540 -0.00072 0.00000 0.00049 0.00046 1.97586 + A32 1.95635 0.00176 0.00000 -0.00257 -0.00256 1.95379 + 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4.267483 5.396900 3.384334 2.017880 0.000000 + 21 N 4.157299 4.499162 2.560909 1.094359 1.252076 + 22 H 5.545103 8.001445 6.764172 5.511828 4.842350 + 23 H 5.954247 5.420522 5.078406 4.665590 5.662524 + 24 H 6.199930 7.431292 6.722248 5.846883 6.026628 + 25 C 4.178486 4.940704 3.404175 2.154231 2.312255 + 26 C 5.432510 6.598317 5.720960 4.782320 4.960554 + 27 C 4.673968 4.401176 3.350125 2.603719 3.555328 + 28 C 4.380378 6.249167 4.749225 3.414898 2.780430 + 29 C 5.017587 6.963615 5.748774 4.552805 4.166405 + 30 C 5.276534 5.385232 4.671061 3.985948 4.713760 + 31 H 4.969281 3.502035 2.619692 2.335733 3.850531 + 32 H 4.484265 6.851014 5.178549 3.748809 2.489599 + 33 H 3.679967 4.530319 3.258112 3.026651 2.937003 + 34 C 4.310545 6.975117 5.328117 4.372113 2.803959 + 35 H 4.978507 7.514657 5.665758 4.521193 2.645815 + 36 H 4.480970 7.753414 6.271536 5.362302 3.821603 + 37 H 4.905936 6.836715 5.176281 4.427015 3.121133 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.578141 0.000000 + 23 H 4.535983 4.298576 0.000000 + 24 H 5.256979 2.478810 2.482454 0.000000 + 25 C 1.398708 3.388209 3.389717 3.858818 0.000000 + 26 C 4.172448 2.153703 2.155906 1.084581 2.774242 + 27 C 2.396659 3.883916 2.141705 3.396594 1.403651 + 28 C 2.439713 2.143929 3.885663 3.397767 1.400665 + 29 C 3.694595 1.084788 3.403305 2.152910 2.403283 + 30 C 3.666229 3.402786 1.084467 2.154092 2.405353 + 31 H 2.599599 4.968886 2.492299 4.306767 2.154346 + 32 H 2.669748 2.494445 4.968266 4.305539 2.149989 + 33 H 3.307103 7.165558 7.229586 8.053874 4.457143 + 34 C 3.905566 6.417101 8.064419 8.080900 4.793172 + 35 H 3.869013 6.011450 8.022349 7.852638 4.665679 + 36 H 4.879606 6.877919 8.818622 8.661084 5.637774 + 37 H 4.185302 7.299622 8.558682 8.825320 5.292807 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.416055 0.000000 + 28 C 2.417507 2.442656 0.000000 + 29 C 1.395907 2.799151 1.389559 0.000000 + 30 C 1.396937 1.388061 2.801208 2.420407 0.000000 + 31 H 3.409902 1.085242 3.417027 3.884113 2.164629 + 32 H 3.408962 3.415483 1.082998 2.164539 3.883835 + 33 H 7.014042 5.241750 5.190404 6.448415 6.490000 + 34 C 7.098647 6.052230 4.802151 6.066762 7.089072 + 35 H 6.887879 6.019293 4.492154 5.750443 6.997970 + 36 H 7.736097 6.890454 5.491711 6.651394 7.836623 + 37 H 7.800997 6.474002 5.526987 6.855707 7.632961 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.296766 0.000000 + 33 H 5.097440 5.010634 0.000000 + 34 C 6.361761 4.081053 2.741342 0.000000 + 35 H 6.431149 3.626530 3.551315 1.095445 0.000000 + 36 H 7.254328 4.714719 3.452351 1.096286 1.764911 + 37 H 6.619205 4.886142 2.411321 1.092854 1.769573 + 36 37 + 36 H 0.000000 + 37 H 1.773904 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.195237 2.447746 1.248537 + 2 6 0 0.573111 2.672982 0.516057 + 3 6 0 1.512995 1.712067 0.216960 + 4 7 0 1.444923 0.436275 0.605137 + 5 6 0 2.404324 -0.597415 0.188037 + 6 6 0 2.489026 -1.503343 1.416752 + 7 6 0 1.050635 -1.477360 1.949306 + 8 6 0 0.612592 -0.024192 1.734416 + 9 1 0 -0.452523 0.075881 1.508901 + 10 1 0 3.355213 -0.114973 -0.055836 + 11 6 0 1.995155 -1.402647 -1.118143 + 12 1 0 2.826058 -2.496006 1.125182 + 13 1 0 3.179816 -1.087011 2.157525 + 14 1 0 0.969838 -1.770200 2.997603 + 15 1 0 0.421933 -2.151640 1.359714 + 16 1 0 0.834757 0.603625 2.605056 + 17 8 0 2.461127 -2.537561 -1.191993 + 18 8 0 1.298979 -0.784246 -1.982562 + 19 1 0 0.179037 0.114122 -1.652070 + 20 8 0 -0.549113 1.941819 -1.203560 + 21 7 0 -0.665217 0.696967 -1.271088 + 22 1 0 -4.525465 0.553675 1.186010 + 23 1 0 -2.835834 -3.142914 -0.213322 + 24 1 0 -4.604355 -1.918715 1.026133 + 25 6 0 -1.724789 0.029973 -0.647541 + 26 6 0 -3.793243 -1.371845 0.557790 + 27 6 0 -1.758743 -1.369855 -0.745333 + 28 6 0 -2.718318 0.732279 0.046382 + 29 6 0 -3.748664 0.020401 0.648456 + 30 6 0 -2.798862 -2.061560 -0.140015 + 31 1 0 -0.977729 -1.883654 -1.296493 + 32 1 0 -2.673647 1.813556 0.087954 + 33 1 0 2.301349 1.936104 -0.495873 + 34 6 0 0.710924 4.093816 0.078392 + 35 1 0 -0.217005 4.437861 -0.391269 + 36 1 0 0.911747 4.757902 0.927217 + 37 1 0 1.519300 4.212041 -0.647473 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4542017 0.3547461 0.2657869 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1524.5280312058 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1524.5253033794 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1524.5179079604 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45834 LenP2D= 93420. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.53D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999900 -0.000640 0.014153 -0.000388 Ang= -1.62 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20342448. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 462. + Iteration 1 A*A^-1 deviation from orthogonality is 5.48D-15 for 1997 678. + Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 462. + Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1869 1789. + Error on total polarization charges = 0.04330 + SCF Done: E(RM062X) = -879.401956504 A.U. after 13 cycles + NFock= 13 Conv=0.43D-08 -V/T= 2.0053 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.64 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45834 LenP2D= 93420. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000971248 -0.000247164 -0.000555536 + 2 6 -0.004172600 0.000240928 -0.001664100 + 3 6 0.001952228 -0.007799560 0.000510734 + 4 7 -0.005149480 0.004922120 -0.004626896 + 5 6 -0.000625975 -0.001423820 -0.001623899 + 6 6 -0.000762315 0.000736265 0.000020703 + 7 6 -0.000026501 0.000935888 -0.000695659 + 8 6 0.001162148 -0.000253162 0.000901909 + 9 1 0.002148407 -0.000421813 0.000352397 + 10 1 -0.001833034 -0.001021743 0.000023532 + 11 6 0.001252350 0.005281024 0.005943057 + 12 1 -0.000614534 0.001704276 0.001821839 + 13 1 -0.001977040 -0.000189320 -0.002301402 + 14 1 0.000265352 0.000849718 -0.002616847 + 15 1 0.001082040 0.001554601 0.000091738 + 16 1 0.000106611 -0.001281441 -0.002218327 + 17 8 -0.004138967 0.005427801 -0.004118683 + 18 8 0.004553580 -0.004741525 0.004118448 + 19 1 -0.000849002 -0.000439444 0.001105144 + 20 8 0.002588261 -0.012209584 0.002951288 + 21 7 0.001908641 0.009626749 0.002948655 + 22 1 0.001536651 -0.001046339 -0.001136077 + 23 1 0.000082782 0.002075024 0.000150742 + 24 1 0.001613118 0.001069836 -0.000952783 + 25 6 -0.003358959 -0.001003788 0.000651406 + 26 6 0.002215451 0.001946687 -0.001175872 + 27 6 -0.001611274 0.003264301 0.002169259 + 28 6 0.001708707 -0.002746853 -0.001269888 + 29 6 0.001662103 -0.001865391 -0.001135046 + 30 6 0.000421139 0.002503336 0.000150383 + 31 1 -0.001201617 0.000284886 0.000883632 + 32 1 -0.000418660 -0.001378514 0.000367630 + 33 1 -0.000502118 -0.000013495 0.000881523 + 34 6 0.000804847 -0.000585649 -0.001063899 + 35 1 0.001332205 -0.000919681 0.001279300 + 36 1 -0.000816433 -0.002043121 -0.001692050 + 37 1 -0.001309359 -0.000792033 0.001523643 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012209584 RMS 0.002644647 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036769815 RMS 0.005691286 + Search for a saddle point. + Step number 2 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 + ITU= 0 0 + Eigenvalues --- -0.17837 0.00123 0.00171 0.00385 0.00616 + Eigenvalues --- 0.00832 0.00884 0.01626 0.01732 0.01784 + Eigenvalues --- 0.01867 0.01885 0.02092 0.02111 0.02234 + Eigenvalues --- 0.02309 0.02383 0.02461 0.02529 0.02679 + Eigenvalues --- 0.02853 0.02885 0.02898 0.03231 0.03902 + Eigenvalues --- 0.04051 0.04107 0.04238 0.04464 0.04824 + Eigenvalues --- 0.05101 0.05436 0.05544 0.05606 0.05662 + Eigenvalues --- 0.05912 0.06113 0.07044 0.07291 0.07598 + Eigenvalues --- 0.08676 0.08876 0.09595 0.10433 0.10794 + Eigenvalues --- 0.10847 0.11276 0.11936 0.12052 0.12315 + Eigenvalues --- 0.13117 0.13706 0.14314 0.14455 0.15227 + Eigenvalues --- 0.16304 0.17532 0.17774 0.17943 0.18898 + Eigenvalues --- 0.19240 0.19597 0.21267 0.21660 0.23125 + Eigenvalues --- 0.23240 0.24413 0.26390 0.27092 0.27496 + Eigenvalues --- 0.27927 0.30112 0.30729 0.31841 0.32082 + Eigenvalues --- 0.32443 0.32609 0.32933 0.33075 0.33353 + Eigenvalues --- 0.33492 0.33755 0.34067 0.34156 0.34656 + Eigenvalues --- 0.35272 0.35404 0.35557 0.35574 0.35742 + Eigenvalues --- 0.35778 0.35857 0.36589 0.40071 0.41094 + Eigenvalues --- 0.43367 0.45252 0.46424 0.50633 0.51360 + Eigenvalues --- 0.53208 0.58970 0.78400 0.96646 1.98480 + Eigenvectors required to have negative eigenvalues: + R23 R21 R2 R4 D11 + 1 0.43749 0.31536 0.27174 -0.25603 -0.25008 + D62 D4 A12 D12 A35 + 1 -0.23404 -0.18397 -0.14972 -0.14799 -0.14572 + RFO step: Lambda0=3.751268590D-03 Lambda=-8.97345480D-03. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.435 + Iteration 1 RMS(Cart)= 0.04559468 RMS(Int)= 0.00039304 + Iteration 2 RMS(Cart)= 0.00122069 RMS(Int)= 0.00008278 + Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00008278 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05069 -0.00100 0.00000 -0.00133 -0.00133 2.04936 + R2 2.60220 -0.00141 0.00000 -0.00182 -0.00182 2.60038 + R3 2.82153 -0.00414 0.00000 -0.00507 -0.00507 2.81646 + R4 2.52331 -0.01093 0.00000 -0.00683 -0.00683 2.51647 + R5 2.05262 -0.00095 0.00000 -0.00136 -0.00136 2.05126 + R6 2.77921 -0.00328 0.00000 0.00086 0.00096 2.78017 + R7 2.79020 -0.00348 0.00000 -0.00037 -0.00030 2.78990 + R8 2.88925 -0.00408 0.00000 -0.00424 -0.00427 2.88498 + R9 2.06700 -0.00204 0.00000 -0.00224 -0.00224 2.06476 + R10 3.00099 -0.01492 0.00000 -0.03010 -0.03010 2.97090 + R11 2.89890 -0.00196 0.00000 -0.00622 -0.00629 2.89262 + R12 2.05623 -0.00224 0.00000 -0.00265 -0.00265 2.05358 + R13 2.06946 -0.00287 0.00000 -0.00365 -0.00365 2.06581 + R14 2.89675 -0.00400 0.00000 -0.00823 -0.00830 2.88845 + R15 2.06250 -0.00276 0.00000 -0.00341 -0.00341 2.05908 + R16 2.06797 -0.00165 0.00000 -0.00197 -0.00197 2.06600 + R17 2.06607 -0.00221 0.00000 -0.00536 -0.00536 2.06071 + R18 2.07141 -0.00246 0.00000 -0.00313 -0.00313 2.06828 + R19 2.32261 -0.00628 0.00000 -0.00276 -0.00276 2.31985 + R20 2.40099 -0.01536 0.00000 0.00102 0.00102 2.40201 + R21 2.78410 -0.00341 0.00000 -0.06457 -0.06457 2.71953 + R22 2.06804 -0.00333 0.00000 0.01912 0.01911 2.08715 + R23 2.36608 -0.01175 0.00000 -0.00877 -0.00877 2.35731 + R24 2.64318 -0.00407 0.00000 0.00029 0.00029 2.64347 + R25 2.04995 -0.00218 0.00000 -0.00260 -0.00260 2.04735 + R26 2.04935 -0.00208 0.00000 -0.00250 -0.00250 2.04684 + R27 2.04956 -0.00216 0.00000 -0.00254 -0.00254 2.04702 + R28 2.65252 -0.00600 0.00000 -0.00675 -0.00675 2.64577 + R29 2.64687 -0.00573 0.00000 -0.00580 -0.00580 2.64108 + R30 2.63788 -0.00525 0.00000 -0.00503 -0.00504 2.63285 + R31 2.63983 -0.00479 0.00000 -0.00425 -0.00426 2.63557 + R32 2.62305 -0.00511 0.00000 -0.00384 -0.00384 2.61921 + R33 2.05081 -0.00145 0.00000 -0.00155 -0.00155 2.04926 + R34 2.62589 -0.00466 0.00000 -0.00311 -0.00311 2.62278 + R35 2.04657 -0.00138 0.00000 -0.00178 -0.00178 2.04479 + R36 2.07009 -0.00195 0.00000 -0.00261 -0.00261 2.06748 + R37 2.07168 -0.00271 0.00000 -0.00359 -0.00359 2.06809 + R38 2.06519 -0.00207 0.00000 -0.00298 -0.00298 2.06222 + A1 2.07721 0.00004 0.00000 0.00167 0.00157 2.07877 + A2 2.04960 0.00126 0.00000 0.00463 0.00454 2.05414 + A3 2.13813 -0.00127 0.00000 -0.00171 -0.00180 2.13633 + A4 2.17584 -0.00528 0.00000 -0.00661 -0.00663 2.16920 + A5 2.08748 0.00219 0.00000 0.00017 0.00015 2.08763 + A6 2.00960 0.00270 0.00000 0.00476 0.00473 2.01433 + A7 2.16017 0.00130 0.00000 -0.00743 -0.00806 2.15212 + A8 2.15202 -0.00040 0.00000 -0.00219 -0.00290 2.14912 + A9 1.94492 -0.00064 0.00000 -0.00369 -0.00409 1.94083 + A10 1.79741 0.00331 0.00000 0.00189 0.00199 1.79940 + A11 1.89688 0.00386 0.00000 0.00056 0.00052 1.89740 + A12 2.00598 -0.01702 0.00000 -0.00544 -0.00548 2.00050 + A13 1.97399 -0.00207 0.00000 -0.00270 -0.00270 1.97129 + A14 1.95501 0.00990 0.00000 0.00740 0.00736 1.96237 + A15 1.83822 0.00145 0.00000 -0.00200 -0.00198 1.83624 + A16 1.78955 -0.00272 0.00000 -0.00168 -0.00175 1.78780 + A17 1.92023 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5.964278 5.121470 + 25 C 4.034271 5.522218 5.742650 4.877732 3.672562 + 26 C 6.085667 6.817915 7.185915 5.407376 4.430794 + 27 C 3.818187 5.110435 5.721624 4.619920 3.121173 + 28 C 5.327247 6.551582 6.526890 5.391585 4.516574 + 29 C 6.218699 7.127523 7.200393 5.630617 4.834871 + 30 C 4.999970 5.845647 6.488770 4.907871 3.583200 + 31 H 3.057806 4.553433 5.428417 4.643552 2.947198 + 32 H 5.805143 7.100394 6.851495 5.937076 5.244609 + 33 H 3.403843 4.737245 4.080576 5.251546 4.852654 + 34 C 5.755116 6.984461 6.065543 6.543831 6.364234 + 35 H 6.264462 7.702976 6.926207 7.156618 6.824249 + 36 H 6.570650 7.494280 6.358474 6.842790 6.927166 + 37 H 5.636167 7.038904 6.175258 7.008052 6.739345 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.184001 0.000000 + 18 O 4.804669 2.237564 0.000000 + 19 H 4.302410 3.481668 1.439114 0.000000 + 20 O 4.251712 5.355739 3.346498 2.021864 0.000000 + 21 N 4.124889 4.475834 2.540166 1.104474 1.247434 + 22 H 5.584592 8.077494 6.782480 5.523311 4.825088 + 23 H 5.911596 5.536287 5.136145 4.675239 5.648388 + 24 H 6.198958 7.542959 6.764768 5.857990 6.008738 + 25 C 4.168842 4.976761 3.419849 2.171747 2.302711 + 26 C 5.430781 6.696919 5.760004 4.794894 4.944209 + 27 C 4.637561 4.470002 3.392764 2.617661 3.544094 + 28 C 4.403202 6.294781 4.758359 3.428338 2.766116 + 29 C 5.041023 7.039064 5.771768 4.565860 4.150426 + 30 C 5.248353 5.485143 4.719960 3.998368 4.699940 + 31 H 4.911222 3.559036 2.672462 2.346018 3.843540 + 32 H 4.524207 6.878124 5.173907 3.761644 2.478054 + 33 H 3.657179 4.519012 3.264925 3.019308 2.885490 + 34 C 4.300667 6.959384 5.320802 4.375920 2.775974 + 35 H 4.971633 7.490577 5.647601 4.525099 2.626481 + 36 H 4.475150 7.743882 6.267347 5.362831 3.795075 + 37 H 4.884953 6.813408 5.168775 4.431519 3.082197 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.572527 0.000000 + 23 H 4.530596 4.291973 0.000000 + 24 H 5.250442 2.474682 2.478814 0.000000 + 25 C 1.398864 3.382379 3.384253 3.852170 0.000000 + 26 C 4.167251 2.150102 2.152820 1.083235 2.768938 + 27 C 2.393549 3.876918 2.139337 3.391168 1.400080 + 28 C 2.436724 2.141300 3.880024 3.392967 1.397598 + 29 C 3.690168 1.083412 3.397912 2.149396 2.398649 + 30 C 3.661941 3.397348 1.083142 2.150880 2.400971 + 31 H 2.597654 4.961117 2.487510 4.299532 2.151744 + 32 H 2.668908 2.489423 4.961785 4.298638 2.148416 + 33 H 3.275267 7.127200 7.228171 8.032964 4.438097 + 34 C 3.876416 6.308867 8.001685 7.986572 4.739853 + 35 H 3.840731 5.879615 7.943840 7.737622 4.601133 + 36 H 4.847636 6.757089 8.743314 8.551759 5.579960 + 37 H 4.156809 7.198666 8.514838 8.745815 5.246489 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.411669 0.000000 + 28 C 2.413860 2.437478 0.000000 + 29 C 1.393242 2.793525 1.387914 0.000000 + 30 C 1.394684 1.386027 2.796891 2.416232 0.000000 + 31 H 3.403967 1.084421 3.411863 3.877715 2.160497 + 32 H 3.403539 3.410583 1.082057 2.160880 3.878666 + 33 H 6.993863 5.236385 5.155955 6.417281 6.482014 + 34 C 7.011756 6.002802 4.718416 5.971621 7.022449 + 35 H 6.781666 5.957842 4.390402 5.634354 6.915442 + 36 H 7.636720 6.832841 5.403170 6.545875 7.758839 + 37 H 7.727816 6.438334 5.448606 6.769767 7.582299 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.292578 0.000000 + 33 H 5.104769 4.965050 0.000000 + 34 C 6.332939 3.988572 2.735162 0.000000 + 35 H 6.393234 3.513100 3.540135 1.094063 0.000000 + 36 H 7.217208 4.620487 3.450017 1.094384 1.761905 + 37 H 6.606443 4.794022 2.400390 1.091278 1.769255 + 36 37 + 36 H 0.000000 + 37 H 1.772222 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.359648 2.386813 1.239314 + 2 6 0 0.410029 2.666811 0.528478 + 3 6 0 1.407398 1.766150 0.232480 + 4 7 0 1.393140 0.484972 0.595382 + 5 6 0 2.428989 -0.479804 0.194557 + 6 6 0 2.565034 -1.372674 1.425407 + 7 6 0 1.125779 -1.443751 1.941695 + 8 6 0 0.603357 -0.022258 1.734930 + 9 1 0 -0.466302 0.014877 1.526118 + 10 1 0 3.345834 0.066887 -0.038574 + 11 6 0 2.094417 -1.297516 -1.105829 + 12 1 0 2.975987 -2.340042 1.149267 + 13 1 0 3.213726 -0.900902 2.168151 + 14 1 0 1.055389 -1.748421 2.985482 + 15 1 0 0.546602 -2.149373 1.340102 + 16 1 0 0.802553 0.615452 2.601848 + 17 8 0 2.642299 -2.392159 -1.198609 + 18 8 0 1.363641 -0.728918 -1.976655 + 19 1 0 0.221105 0.072958 -1.626432 + 20 8 0 -0.590848 1.877564 -1.211623 + 21 7 0 -0.656226 0.632651 -1.256438 + 22 1 0 -4.571790 0.425316 1.095876 + 23 1 0 -2.727620 -3.243054 -0.154377 + 24 1 0 -4.562969 -2.047729 1.006319 + 25 6 0 -1.715960 -0.052190 -0.652470 + 26 6 0 -3.761018 -1.487299 0.541355 + 27 6 0 -1.700172 -1.450968 -0.710740 + 28 6 0 -2.746573 0.634017 -0.004212 + 29 6 0 -3.765778 -0.095004 0.592492 + 30 6 0 -2.729155 -2.160742 -0.112003 + 31 1 0 -0.889595 -1.954321 -1.226075 + 32 1 0 -2.739830 1.715936 0.011693 + 33 1 0 2.191384 2.044043 -0.464948 + 34 6 0 0.463899 4.090501 0.090855 + 35 1 0 -0.475545 4.371080 -0.394627 + 36 1 0 0.604353 4.766007 0.940349 + 37 1 0 1.275755 4.257586 -0.618977 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4621217 0.3524489 0.2663552 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1528.8161642685 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1528.8134457457 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1528.8060121742 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45850 LenP2D= 93535. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.37D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999726 0.000665 0.003550 -0.023125 Ang= 2.68 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20404992. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 463. + Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1476 814. + Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 463. + Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1541 816. + Error on total polarization charges = 0.04353 + SCF Done: E(RM062X) = -879.403676269 A.U. after 13 cycles + NFock= 13 Conv=0.65D-08 -V/T= 2.0051 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.66 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45850 LenP2D= 93535. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000778660 -0.000127867 0.000041632 + 2 6 -0.003238372 -0.000223355 -0.002571300 + 3 6 0.001931755 -0.003707864 0.000714426 + 4 7 -0.002922423 0.002171860 -0.001929575 + 5 6 0.000017580 -0.000473083 -0.000430781 + 6 6 -0.000587518 0.000537715 -0.000056516 + 7 6 0.000041318 0.000362745 -0.000096511 + 8 6 0.000492471 0.000000600 0.000460887 + 9 1 0.000432483 -0.000018698 -0.000194066 + 10 1 -0.001064747 -0.000526796 -0.000049892 + 11 6 0.001287260 0.002659812 0.001547063 + 12 1 -0.000296817 0.000950761 0.001020836 + 13 1 -0.001103720 -0.000090226 -0.001236347 + 14 1 -0.000079103 0.000346303 -0.001494856 + 15 1 0.000606850 0.000944933 -0.000136228 + 16 1 0.000271319 -0.000693294 -0.001328787 + 17 8 -0.002484309 0.002906757 -0.001903498 + 18 8 0.002442260 -0.002731459 0.002865159 + 19 1 -0.000536143 -0.000369061 0.000751415 + 20 8 0.001947968 -0.007095234 0.002342741 + 21 7 -0.000296645 0.005685862 0.000619484 + 22 1 0.000866414 -0.000593849 -0.000589481 + 23 1 0.000061026 0.001111932 0.000046508 + 24 1 0.000906689 0.000551517 -0.000519697 + 25 6 -0.001314336 -0.000301008 0.000864005 + 26 6 0.001213212 0.001004537 -0.000666110 + 27 6 -0.000869287 0.001712410 0.001259742 + 28 6 0.001140302 -0.001628561 -0.000462432 + 29 6 0.000871676 -0.001059373 -0.000548109 + 30 6 0.000299461 0.001436809 0.000033207 + 31 1 -0.000662183 0.000207466 0.000471093 + 32 1 -0.000266308 -0.000728898 0.000184147 + 33 1 -0.000240119 -0.000024441 0.000533209 + 34 6 0.000798482 -0.000084846 -0.000111440 + 35 1 0.000704485 -0.000534412 0.000696936 + 36 1 -0.000433321 -0.001127171 -0.000940982 + 37 1 -0.000716322 -0.000452523 0.000814119 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007095234 RMS 0.001476191 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.025732350 RMS 0.003583406 + Search for a saddle point. + Step number 3 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 + Eigenvalues --- -0.17836 0.00123 0.00171 0.00385 0.00616 + Eigenvalues --- 0.00832 0.00884 0.01626 0.01732 0.01784 + Eigenvalues --- 0.01867 0.01885 0.02092 0.02111 0.02233 + Eigenvalues --- 0.02309 0.02383 0.02460 0.02529 0.02679 + Eigenvalues --- 0.02853 0.02885 0.02898 0.03230 0.03902 + Eigenvalues --- 0.04051 0.04106 0.04238 0.04464 0.04824 + Eigenvalues --- 0.05101 0.05436 0.05544 0.05606 0.05661 + Eigenvalues --- 0.05912 0.06112 0.07044 0.07291 0.07597 + Eigenvalues --- 0.08675 0.08876 0.09595 0.10433 0.10788 + Eigenvalues --- 0.10847 0.11276 0.11935 0.12052 0.12315 + Eigenvalues --- 0.13116 0.13704 0.14314 0.14453 0.15215 + Eigenvalues --- 0.16283 0.17531 0.17766 0.17918 0.18898 + Eigenvalues --- 0.19238 0.19588 0.21251 0.21656 0.23119 + Eigenvalues --- 0.23233 0.24406 0.26387 0.27081 0.27490 + Eigenvalues --- 0.27922 0.30105 0.30728 0.31840 0.32081 + Eigenvalues --- 0.32443 0.32609 0.32932 0.33075 0.33353 + Eigenvalues --- 0.33492 0.33755 0.34067 0.34156 0.34654 + Eigenvalues --- 0.35272 0.35404 0.35557 0.35574 0.35741 + Eigenvalues --- 0.35778 0.35857 0.36589 0.40056 0.41094 + Eigenvalues --- 0.43362 0.45251 0.46423 0.50633 0.51358 + Eigenvalues --- 0.53207 0.58954 0.78399 0.96581 1.98459 + Eigenvectors required to have negative eigenvalues: + R23 R21 R2 R4 D11 + 1 -0.43750 -0.31539 -0.27174 0.25602 0.24942 + D62 D4 A12 D12 A35 + 1 0.23319 0.18380 0.14983 0.14903 0.14571 + RFO step: Lambda0=1.581957002D-03 Lambda=-3.59630669D-03. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.666 + Iteration 1 RMS(Cart)= 0.05173671 RMS(Int)= 0.00059308 + Iteration 2 RMS(Cart)= 0.00134499 RMS(Int)= 0.00015347 + Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00015347 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015347 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04936 -0.00049 0.00000 -0.00109 -0.00109 2.04828 + R2 2.60038 -0.00081 0.00000 -0.00154 -0.00154 2.59885 + R3 2.81646 -0.00220 0.00000 -0.00435 -0.00435 2.81211 + R4 2.51647 -0.00559 0.00000 -0.00472 -0.00472 2.51175 + R5 2.05126 -0.00053 0.00000 -0.00125 -0.00125 2.05001 + R6 2.78017 -0.00205 0.00000 0.00312 0.00335 2.78352 + R7 2.78990 -0.00227 0.00000 0.00202 0.00215 2.79205 + R8 2.88498 -0.00249 0.00000 -0.00343 -0.00345 2.88153 + R9 2.06476 -0.00114 0.00000 -0.00220 -0.00220 2.06256 + R10 2.97090 -0.00786 0.00000 -0.02351 -0.02351 2.94739 + R11 2.89262 -0.00038 0.00000 -0.00669 -0.00685 2.88577 + R12 2.05358 -0.00123 0.00000 -0.00231 -0.00231 2.05128 + R13 2.06581 -0.00155 0.00000 -0.00285 -0.00285 2.06296 + R14 2.88845 -0.00178 0.00000 -0.00963 -0.00979 2.87866 + R15 2.05908 -0.00153 0.00000 -0.00299 -0.00299 2.05609 + R16 2.06600 -0.00087 0.00000 -0.00099 -0.00099 2.06501 + R17 2.06071 -0.00040 0.00000 -0.00435 -0.00435 2.05636 + R18 2.06828 -0.00137 0.00000 -0.00263 -0.00263 2.06565 + R19 2.31985 -0.00347 0.00000 -0.00270 -0.00270 2.31715 + R20 2.40201 -0.00931 0.00000 0.00135 0.00135 2.40337 + R21 2.71953 -0.00161 0.00000 -0.06034 -0.06034 2.65920 + R22 2.08715 -0.00163 0.00000 0.02070 0.02070 2.10785 + R23 2.35731 -0.00678 0.00000 -0.00661 -0.00661 2.35070 + R24 2.64347 -0.00244 0.00000 0.00063 0.00063 2.64410 + R25 2.04735 -0.00120 0.00000 -0.00226 -0.00226 2.04509 + R26 2.04684 -0.00111 0.00000 -0.00208 -0.00208 2.04476 + R27 2.04702 -0.00118 0.00000 -0.00220 -0.00220 2.04482 + R28 2.64577 -0.00323 0.00000 -0.00574 -0.00574 2.64003 + R29 2.64108 -0.00321 0.00000 -0.00525 -0.00524 2.63583 + R30 2.63285 -0.00284 0.00000 -0.00446 -0.00446 2.62838 + R31 2.63557 -0.00264 0.00000 -0.00357 -0.00358 2.63199 + R32 2.61921 -0.00287 0.00000 -0.00339 -0.00339 2.61583 + R33 2.04926 -0.00081 0.00000 -0.00131 -0.00131 2.04794 + R34 2.62278 -0.00248 0.00000 -0.00232 -0.00232 2.62046 + R35 2.04479 -0.00074 0.00000 -0.00149 -0.00149 2.04330 + R36 2.06748 -0.00105 0.00000 -0.00218 -0.00218 2.06530 + R37 2.06809 -0.00150 0.00000 -0.00323 -0.00323 2.06485 + R38 2.06222 -0.00112 0.00000 -0.00265 -0.00265 2.05957 + A1 2.07877 -0.00012 0.00000 0.00040 0.00035 2.07912 + A2 2.05414 0.00069 0.00000 0.00340 0.00335 2.05749 + A3 2.13633 -0.00061 0.00000 -0.00089 -0.00094 2.13539 + A4 2.16920 -0.00294 0.00000 -0.01006 -0.01014 2.15907 + A5 2.08763 0.00117 0.00000 0.00103 0.00095 2.08858 + A6 2.01433 0.00151 0.00000 0.00568 0.00560 2.01992 + A7 2.15212 0.00010 0.00000 -0.01090 -0.01204 2.14008 + A8 2.14912 0.00017 0.00000 -0.00610 -0.00738 2.14174 + A9 1.94083 -0.00003 0.00000 -0.00595 -0.00684 1.93398 + A10 1.79940 0.00216 0.00000 0.00160 0.00172 1.80112 + A11 1.89740 0.00190 0.00000 0.00080 0.00077 1.89817 + A12 2.00050 -0.01023 0.00000 -0.00628 -0.00633 1.99417 + A13 1.97129 -0.00088 0.00000 -0.00000 -0.00002 1.97128 + A14 1.96237 0.00546 0.00000 0.00397 0.00392 1.96629 + A15 1.83624 0.00125 0.00000 -0.00027 -0.00025 1.83599 + A16 1.78780 -0.00204 0.00000 -0.00538 -0.00560 1.78220 + A17 1.92778 0.00192 0.00000 0.00853 0.00865 1.93643 + A18 1.92652 -0.00059 0.00000 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3.623660 + 26 C 6.131202 6.847538 7.136224 5.338786 4.430717 + 27 C 3.852574 5.105044 5.652939 4.501631 3.031020 + 28 C 5.344195 6.570248 6.483941 5.376912 4.518511 + 29 C 6.251460 7.159562 7.160100 5.609698 4.855258 + 30 C 5.048053 5.858629 6.426467 4.789219 3.530658 + 31 H 3.088103 4.521859 5.346351 4.486904 2.795161 + 32 H 5.811178 7.119253 6.816149 5.953315 5.258675 + 33 H 3.408312 4.723205 4.035192 5.244769 4.819590 + 34 C 5.748465 6.968671 6.018701 6.540939 6.329811 + 35 H 6.245555 7.681619 6.874262 7.146220 6.780357 + 36 H 6.570030 7.483971 6.320966 6.849534 6.901044 + 37 H 5.629728 7.018015 6.122591 6.999407 6.699766 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.171630 0.000000 + 18 O 4.792891 2.229673 0.000000 + 19 H 4.265784 3.438138 1.407186 0.000000 + 20 O 4.241648 5.317968 3.312559 2.028216 0.000000 + 21 N 4.087870 4.456218 2.521408 1.115429 1.243937 + 22 H 5.588618 8.147624 6.797028 5.535315 4.809113 + 23 H 5.812620 5.642966 5.186905 4.683795 5.635666 + 24 H 6.141815 7.645105 6.801346 5.868988 5.992583 + 25 C 4.137462 5.012749 3.433239 2.188883 2.293950 + 26 C 5.378512 6.787826 5.793647 4.807323 4.929469 + 27 C 4.563534 4.536084 3.430581 2.630623 3.534054 + 28 C 4.403757 6.338239 4.765158 3.442229 2.752973 + 29 C 5.026745 7.109062 5.790804 4.579188 4.135842 + 30 C 5.169438 5.577834 4.762720 4.009922 4.687466 + 31 H 4.818883 3.616237 2.720407 2.354868 3.837559 + 32 H 4.556911 6.904977 5.168734 3.775774 2.467790 + 33 H 3.626569 4.512488 3.294598 3.031401 2.851801 + 34 C 4.298136 6.949267 5.327548 4.391147 2.762219 + 35 H 4.976811 7.469646 5.637578 4.536547 2.616964 + 36 H 4.475626 7.741053 6.278098 5.373058 3.779549 + 37 H 4.866513 6.798036 5.183132 4.456266 3.066025 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.568094 0.000000 + 23 H 4.525914 4.286287 0.000000 + 24 H 5.245235 2.471321 2.475753 0.000000 + 25 C 1.399196 3.377421 3.379817 3.846924 0.000000 + 26 C 4.163233 2.146981 2.150221 1.082071 2.764853 + 27 C 2.390853 3.870559 2.137320 3.386488 1.397044 + 28 C 2.434586 2.139093 3.875084 3.389080 1.394823 + 29 C 3.686854 1.082216 3.393151 2.146429 2.394871 + 30 C 3.658355 3.392558 1.082040 2.148173 2.397491 + 31 H 2.595776 4.954105 2.483128 4.293161 2.149474 + 32 H 2.669138 2.484706 4.956141 4.292697 2.147092 + 33 H 3.257831 7.078293 7.214696 7.996600 4.420856 + 34 C 3.856468 6.189631 7.928471 7.878157 4.686602 + 35 H 3.820450 5.751502 7.866434 7.624226 4.542200 + 36 H 4.820740 6.608508 8.643785 8.410621 5.513784 + 37 H 4.146655 7.095773 8.470447 8.662155 5.209657 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.407879 0.000000 + 28 C 2.410890 2.432604 0.000000 + 29 C 1.390879 2.788359 1.386689 0.000000 + 30 C 1.392791 1.384235 2.793050 2.412453 0.000000 + 31 H 3.398748 1.083726 3.407050 3.871896 2.156727 + 32 H 3.398847 3.406167 1.081269 2.157644 3.874114 + 33 H 6.961405 5.227691 5.119412 6.377033 6.463917 + 34 C 6.913410 5.949495 4.631634 5.867138 6.946661 + 35 H 6.677829 5.899675 4.294966 5.522154 6.834950 + 36 H 7.510123 6.761595 5.300274 6.415928 7.658600 + 37 H 7.653169 6.408542 5.376352 6.684071 7.532462 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.288903 0.000000 + 33 H 5.112007 4.922077 0.000000 + 34 C 6.302368 3.897699 2.731440 0.000000 + 35 H 6.358014 3.409051 3.530297 1.092911 0.000000 + 36 H 7.170729 4.518027 3.451392 1.092674 1.759274 + 37 H 6.601441 4.711342 2.393197 1.089876 1.769122 + 36 37 + 36 H 0.000000 + 37 H 1.771087 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.535418 2.310607 1.219456 + 2 6 0 0.245802 2.649356 0.548792 + 3 6 0 1.301065 1.811661 0.273109 + 4 7 0 1.320291 0.520854 0.589530 + 5 6 0 2.434308 -0.370117 0.222396 + 6 6 0 2.588544 -1.259248 1.451541 + 7 6 0 1.141134 -1.429259 1.907697 + 8 6 0 0.557268 -0.033978 1.726599 + 9 1 0 -0.512492 -0.039838 1.527326 + 10 1 0 3.318756 0.237613 0.023146 + 11 6 0 2.197077 -1.187537 -1.084578 + 12 1 0 3.078713 -2.193383 1.195783 + 13 1 0 3.169446 -0.742308 2.217746 + 14 1 0 1.046606 -1.774641 2.935119 + 15 1 0 0.625425 -2.139298 1.256540 + 16 1 0 0.739831 0.597643 2.599858 + 17 8 0 2.830810 -2.231889 -1.190566 + 18 8 0 1.444418 -0.668615 -1.968725 + 19 1 0 0.285542 0.041995 -1.605115 + 20 8 0 -0.610020 1.822726 -1.230110 + 21 7 0 -0.626400 0.579105 -1.252901 + 22 1 0 -4.601252 0.303967 0.981452 + 23 1 0 -2.594934 -3.327958 -0.093755 + 24 1 0 -4.500079 -2.165280 0.977671 + 25 6 0 -1.687555 -0.123999 -0.672087 + 26 6 0 -3.708199 -1.591721 0.514168 + 27 6 0 -1.620078 -1.519372 -0.682659 + 28 6 0 -2.757318 0.543681 -0.075981 + 29 6 0 -3.764771 -0.201996 0.517239 + 30 6 0 -2.637104 -2.246752 -0.088787 + 31 1 0 -0.778484 -2.010437 -1.157038 + 32 1 0 -2.790731 1.624313 -0.092077 + 33 1 0 2.094685 2.146876 -0.386151 + 34 6 0 0.230960 4.076502 0.127498 + 35 1 0 -0.701948 4.301348 -0.395553 + 36 1 0 0.289575 4.748306 0.987253 + 37 1 0 1.061056 4.299675 -0.542549 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4704826 0.3529775 0.2684210 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1535.1626310564 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1535.1599197518 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1535.1525081395 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45924 LenP2D= 93829. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.18D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999734 -0.001418 0.007692 -0.021691 Ang= -2.64 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20108763. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 949. + Iteration 1 A*A^-1 deviation from orthogonality is 5.81D-15 for 2000 679. + Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 458. + Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 917 117. + Error on total polarization charges = 0.04346 + SCF Done: E(RM062X) = -879.404371111 A.U. after 13 cycles + NFock= 13 Conv=0.61D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.65 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45924 LenP2D= 93829. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000409483 -0.000016005 0.000402509 + 2 6 -0.001304988 -0.000575095 -0.002984931 + 3 6 0.000412489 0.000857035 0.000018701 + 4 7 0.000432696 -0.000812801 0.001859248 + 5 6 0.000124555 0.000226640 0.000413497 + 6 6 -0.000278898 0.000189447 -0.000319230 + 7 6 -0.000074675 -0.000345910 0.000614225 + 8 6 -0.000159888 0.000192765 -0.000235164 + 9 1 -0.000664685 0.000304104 -0.000371843 + 10 1 -0.000409999 -0.000087944 -0.000106927 + 11 6 0.001721616 0.000614803 -0.001958703 + 12 1 -0.000031020 0.000306083 0.000179839 + 13 1 -0.000379919 -0.000047899 -0.000251583 + 14 1 -0.000168316 0.000041435 -0.000452439 + 15 1 0.000252375 0.000313297 -0.000070098 + 16 1 0.000205257 -0.000251518 -0.000482215 + 17 8 -0.001041681 0.000728504 -0.000199457 + 18 8 0.000464516 -0.001079945 0.002067183 + 19 1 0.000037587 -0.000109473 -0.000343495 + 20 8 0.001099125 -0.003764877 0.001478998 + 21 7 -0.002518612 0.003132993 -0.001128648 + 22 1 0.000245414 -0.000161447 -0.000138748 + 23 1 0.000027540 0.000313713 -0.000022231 + 24 1 0.000255235 0.000143414 -0.000155497 + 25 6 0.000266097 0.000098398 0.001027761 + 26 6 0.000365900 0.000251240 -0.000196778 + 27 6 -0.000470862 0.000272402 0.000290366 + 28 6 0.000454764 -0.000515458 0.000112507 + 29 6 0.000223386 -0.000236101 -0.000189118 + 30 6 0.000194525 0.000431545 -0.000069637 + 31 1 -0.000170659 0.000121881 0.000126643 + 32 1 -0.000072309 -0.000266011 0.000003599 + 33 1 -0.000035971 0.000063785 0.000254912 + 34 6 0.000677497 0.000229561 0.000680243 + 35 1 0.000210318 -0.000121804 0.000217317 + 36 1 -0.000113099 -0.000307237 -0.000235995 + 37 1 -0.000184793 -0.000133521 0.000165190 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003764877 RMS 0.000814117 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009235296 RMS 0.001211346 + Search for a saddle point. + Step number 4 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 + ITU= 0 0 0 0 + Eigenvalues --- -0.18038 0.00100 0.00171 0.00584 0.00829 + Eigenvalues --- 0.00868 0.00915 0.01592 0.01719 0.01782 + Eigenvalues --- 0.01866 0.01886 0.02098 0.02104 0.02227 + Eigenvalues --- 0.02306 0.02382 0.02459 0.02571 0.02685 + Eigenvalues --- 0.02861 0.02890 0.02989 0.03231 0.03906 + Eigenvalues --- 0.04051 0.04195 0.04238 0.04465 0.04850 + Eigenvalues --- 0.05123 0.05435 0.05546 0.05606 0.05677 + Eigenvalues --- 0.05912 0.06112 0.07045 0.07320 0.07721 + Eigenvalues --- 0.08873 0.08918 0.09605 0.10434 0.10780 + Eigenvalues --- 0.10850 0.11277 0.11937 0.12052 0.12315 + Eigenvalues --- 0.13117 0.13730 0.14313 0.14448 0.15184 + Eigenvalues --- 0.16239 0.17552 0.17739 0.17875 0.18898 + Eigenvalues --- 0.19238 0.19584 0.21205 0.21647 0.23208 + Eigenvalues --- 0.23213 0.24385 0.26388 0.27059 0.27471 + Eigenvalues --- 0.27918 0.30087 0.30743 0.31836 0.32082 + Eigenvalues --- 0.32446 0.32609 0.32932 0.33075 0.33352 + Eigenvalues --- 0.33492 0.33767 0.34081 0.34158 0.34658 + Eigenvalues --- 0.35270 0.35404 0.35556 0.35575 0.35741 + Eigenvalues --- 0.35778 0.35858 0.36587 0.40024 0.41094 + Eigenvalues --- 0.43353 0.45251 0.46422 0.50643 0.51369 + Eigenvalues --- 0.53220 0.58910 0.78414 0.96728 1.98668 + Eigenvectors required to have negative eigenvalues: + R23 R21 R2 R4 D11 + 1 -0.43792 -0.31581 -0.27215 0.25782 0.24632 + D62 D4 A12 A35 D12 + 1 0.23081 0.18201 0.14983 0.14670 0.14312 + RFO step: Lambda0=1.074668649D-04 Lambda=-8.85358318D-04. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.836 + Iteration 1 RMS(Cart)= 0.07456205 RMS(Int)= 0.00182217 + Iteration 2 RMS(Cart)= 0.00327011 RMS(Int)= 0.00013660 + Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00013658 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013658 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04828 -0.00003 0.00000 0.00027 0.00027 2.04855 + R2 2.59885 -0.00083 0.00000 -0.00736 -0.00736 2.59149 + R3 2.81211 -0.00051 0.00000 -0.00050 -0.00050 2.81161 + R4 2.51175 0.00040 0.00000 0.00747 0.00747 2.51922 + R5 2.05001 -0.00017 0.00000 -0.00044 -0.00044 2.04956 + R6 2.78352 -0.00105 0.00000 -0.00121 -0.00114 2.78237 + R7 2.79205 -0.00098 0.00000 -0.00448 -0.00459 2.78746 + R8 2.88153 -0.00077 0.00000 0.00187 0.00203 2.88356 + R9 2.06256 -0.00036 0.00000 -0.00128 -0.00128 2.06128 + R10 2.94739 -0.00086 0.00000 0.00120 0.00120 2.94859 + R11 2.88577 0.00081 0.00000 -0.00152 -0.00152 2.88425 + R12 2.05128 -0.00033 0.00000 -0.00071 -0.00071 2.05057 + R13 2.06296 -0.00042 0.00000 -0.00019 -0.00019 2.06277 + R14 2.87866 0.00025 0.00000 -0.00490 -0.00502 2.87364 + R15 2.05609 -0.00043 0.00000 -0.00124 -0.00124 2.05485 + R16 2.06501 -0.00030 0.00000 0.00103 0.00103 2.06604 + R17 2.05636 0.00073 0.00000 0.00225 0.00225 2.05861 + R18 2.06565 -0.00046 0.00000 0.00014 0.00014 2.06579 + R19 2.31715 -0.00108 0.00000 -0.00198 -0.00198 2.31517 + R20 2.40337 -0.00284 0.00000 -0.00109 -0.00109 2.40227 + R21 2.65920 0.00010 0.00000 -0.04216 -0.04216 2.61703 + R22 2.10785 0.00040 0.00000 0.01583 0.01583 2.12368 + R23 2.35070 -0.00362 0.00000 -0.01283 -0.01283 2.33787 + R24 2.64410 -0.00083 0.00000 0.00045 0.00045 2.64455 + R25 2.04509 -0.00032 0.00000 -0.00079 -0.00079 2.04430 + R26 2.04476 -0.00031 0.00000 -0.00078 -0.00078 2.04398 + R27 2.04482 -0.00033 0.00000 -0.00068 -0.00068 2.04414 + R28 2.64003 -0.00080 0.00000 -0.00157 -0.00157 2.63846 + R29 2.63583 -0.00099 0.00000 -0.00191 -0.00191 2.63393 + R30 2.62838 -0.00073 0.00000 -0.00107 -0.00107 2.62731 + R31 2.63199 -0.00072 0.00000 -0.00071 -0.00071 2.63128 + R32 2.61583 -0.00096 0.00000 -0.00187 -0.00187 2.61395 + R33 2.04794 -0.00024 0.00000 -0.00049 -0.00049 2.04745 + R34 2.62046 -0.00072 0.00000 -0.00096 -0.00096 2.61950 + R35 2.04330 -0.00027 0.00000 -0.00060 -0.00060 2.04270 + R36 2.06530 -0.00030 0.00000 -0.00019 -0.00019 2.06511 + R37 2.06485 -0.00039 0.00000 -0.00087 -0.00087 2.06398 + R38 2.05957 -0.00026 0.00000 -0.00048 -0.00048 2.05909 + A1 2.07912 -0.00007 0.00000 -0.00191 -0.00193 2.07719 + A2 2.05749 0.00021 0.00000 -0.00097 -0.00100 2.05650 + A3 2.13539 -0.00022 0.00000 0.00107 0.00105 2.13644 + A4 2.15907 0.00007 0.00000 0.00154 0.00153 2.16060 + A5 2.08858 -0.00024 0.00000 0.00082 0.00081 2.08939 + A6 2.01992 0.00012 0.00000 -0.00118 -0.00119 2.01874 + A7 2.14008 -0.00132 0.00000 -0.00534 -0.00502 2.13506 + A8 2.14174 0.00089 0.00000 0.00448 0.00481 2.14655 + A9 1.93398 0.00063 0.00000 0.00264 0.00197 1.93596 + A10 1.80112 0.00061 0.00000 -0.00484 -0.00517 1.79595 + A11 1.89817 0.00000 0.00000 0.00514 0.00526 1.90343 + A12 1.99417 -0.00260 0.00000 -0.00479 -0.00478 1.98939 + A13 1.97128 0.00028 0.00000 0.00674 0.00683 1.97811 + A14 1.96629 0.00118 0.00000 -0.00724 -0.00719 1.95909 + A15 1.83599 0.00045 0.00000 0.00541 0.00537 1.84136 + A16 1.78220 -0.00083 0.00000 -0.00904 -0.00952 1.77268 + A17 1.93643 0.00051 0.00000 0.00658 0.00677 1.94320 + A18 1.92140 0.00000 0.00000 -0.00208 -0.00202 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3.442644 + 26 C 6.105023 6.690975 6.922641 5.007704 4.223757 + 27 C 3.860809 5.031263 5.554505 4.290742 2.833841 + 28 C 5.324060 6.478792 6.352547 5.175137 4.333216 + 29 C 6.222270 7.022744 6.966377 5.329083 4.656689 + 30 C 5.038555 5.728271 6.255339 4.486551 3.323797 + 31 H 3.123680 4.489577 5.301672 4.329763 2.632773 + 32 H 5.788043 7.043307 6.705187 5.793967 5.090868 + 33 H 3.381504 4.731537 4.059562 5.276191 4.744357 + 34 C 5.722046 6.977240 6.034811 6.581680 6.260062 + 35 H 6.216190 7.684308 6.882945 7.167828 6.696637 + 36 H 6.547671 7.499886 6.343748 6.913578 6.851740 + 37 H 5.599894 7.026721 6.146665 7.040674 6.622881 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.158817 0.000000 + 18 O 4.769849 2.228715 0.000000 + 19 H 4.317217 3.436501 1.384875 0.000000 + 20 O 4.311671 5.306223 3.275794 2.026942 0.000000 + 21 N 4.149041 4.463974 2.505824 1.123804 1.237147 + 22 H 5.468037 8.122169 6.773114 5.535071 4.806067 + 23 H 5.730460 5.651020 5.196753 4.680279 5.627430 + 24 H 6.000428 7.626675 6.790228 5.864730 5.984886 + 25 C 4.138852 5.016705 3.423710 2.193565 2.288922 + 26 C 5.263857 6.773988 5.782673 4.804180 4.922007 + 27 C 4.544763 4.550572 3.436640 2.630660 3.526567 + 28 C 4.358520 6.325748 4.743874 3.444515 2.749447 + 29 C 4.925767 7.090775 5.771556 4.578963 4.131299 + 30 C 5.092508 5.579474 4.764231 4.007335 4.679782 + 31 H 4.833719 3.654014 2.745429 2.353860 3.828930 + 32 H 4.529649 6.887840 5.140357 3.778822 2.466941 + 33 H 3.640815 4.479312 3.266397 3.081123 2.908780 + 34 C 4.364445 6.921651 5.282130 4.414605 2.802619 + 35 H 5.054403 7.438311 5.586104 4.546537 2.640786 + 36 H 4.541287 7.720138 6.235094 5.397222 3.812662 + 37 H 4.917170 6.760790 5.143756 4.489514 3.124006 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.566238 0.000000 + 23 H 4.523569 4.285203 0.000000 + 24 H 5.241396 2.470017 2.474456 0.000000 + 25 C 1.399434 3.375462 3.377933 3.843209 0.000000 + 26 C 4.159799 2.146257 2.149681 1.081711 2.761498 + 27 C 2.389422 3.869482 2.136539 3.384143 1.396214 + 28 C 2.433378 2.138647 3.874370 3.387209 1.393815 + 29 C 3.684891 1.081796 3.392717 2.145264 2.392922 + 30 C 3.656015 3.392141 1.081628 2.147049 2.395580 + 31 H 2.593921 4.952762 2.482699 4.290963 2.148677 + 32 H 2.667801 2.484914 4.955109 4.291049 2.146127 + 33 H 3.310428 7.033017 7.196723 7.949523 4.435253 + 34 C 3.886528 6.167830 7.927730 7.859126 4.701950 + 35 H 3.839253 5.779013 7.887712 7.647335 4.567486 + 36 H 4.845804 6.548935 8.625649 8.360238 5.515536 + 37 H 4.190042 7.092604 8.478227 8.656232 5.238040 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.406019 0.000000 + 28 C 2.409404 2.432213 0.000000 + 29 C 1.390313 2.787704 1.386179 0.000000 + 30 C 1.392413 1.383243 2.792750 2.412599 0.000000 + 31 H 3.396975 1.083466 3.406163 3.870971 2.155749 + 32 H 3.397446 3.405282 1.080951 2.157264 3.873491 + 33 H 6.925269 5.235810 5.105996 6.342569 6.446510 + 34 C 6.900841 5.961543 4.630570 5.853708 6.946038 + 35 H 6.701575 5.921650 4.323232 5.548972 6.857719 + 36 H 7.470134 6.762114 5.274861 6.371669 7.639214 + 37 H 7.653763 6.430293 5.392282 6.687150 7.542021 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.287370 0.000000 + 33 H 5.138923 4.911114 0.000000 + 34 C 6.321840 3.895825 2.729134 0.000000 + 35 H 6.376174 3.439978 3.526466 1.092811 0.000000 + 36 H 7.185601 4.489055 3.451345 1.092211 1.758033 + 37 H 6.628406 4.730166 2.391727 1.089621 1.768505 + 36 37 + 36 H 0.000000 + 37 H 1.771169 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.552610 2.311357 1.208916 + 2 6 0 0.261492 2.644523 0.575356 + 3 6 0 1.311086 1.794217 0.338816 + 4 7 0 1.293846 0.494611 0.635337 + 5 6 0 2.409909 -0.404749 0.298553 + 6 6 0 2.453744 -1.354881 1.491759 + 7 6 0 0.970443 -1.503578 1.819221 + 8 6 0 0.471412 -0.070445 1.721670 + 9 1 0 -0.593941 0.007570 1.507989 + 10 1 0 3.320033 0.185124 0.182236 + 11 6 0 2.228249 -1.162226 -1.053423 + 12 1 0 2.946807 -2.287120 1.236235 + 13 1 0 2.977271 -0.882850 2.325204 + 14 1 0 0.769010 -1.943810 2.792882 + 15 1 0 0.486342 -2.116886 1.054492 + 16 1 0 0.682509 0.490793 2.635711 + 17 8 0 2.868309 -2.198453 -1.185758 + 18 8 0 1.496835 -0.608838 -1.933659 + 19 1 0 0.319194 0.060095 -1.644577 + 20 8 0 -0.573848 1.839084 -1.262261 + 21 7 0 -0.604945 0.603135 -1.306925 + 22 1 0 -4.533787 0.328337 1.003750 + 23 1 0 -2.578088 -3.302558 -0.160211 + 24 1 0 -4.446967 -2.139930 0.970506 + 25 6 0 -1.664472 -0.099394 -0.721886 + 26 6 0 -3.663645 -1.566171 0.493739 + 27 6 0 -1.606435 -1.494078 -0.751899 + 28 6 0 -2.714302 0.568854 -0.094175 + 29 6 0 -3.712289 -0.176852 0.513640 + 30 6 0 -2.612699 -2.221630 -0.142421 + 31 1 0 -0.778851 -1.984335 -1.250548 + 32 1 0 -2.739610 1.649507 -0.096358 + 33 1 0 2.145242 2.126160 -0.269719 + 34 6 0 0.293102 4.079050 0.181908 + 35 1 0 -0.604523 4.330859 -0.388265 + 36 1 0 0.312631 4.732651 1.056751 + 37 1 0 1.163089 4.300606 -0.435595 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4701062 0.3593675 0.2723706 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1539.4917922897 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1539.4890708394 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1539.4817633620 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 46021 LenP2D= 94098. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.07D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999899 -0.008708 0.009967 0.005126 Ang= -1.63 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 19953723. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1020. + Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1080 1020. + Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 2560. + Iteration 1 A^-1*A deviation from orthogonality is 6.91D-15 for 1903 1849. + Error on total polarization charges = 0.04350 + SCF Done: E(RM062X) = -879.404297992 A.U. after 13 cycles + NFock= 13 Conv=0.80D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.59 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 46021 LenP2D= 94098. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000100460 -0.000008789 -0.000078795 + 2 6 -0.000277254 0.000010477 -0.000153332 + 3 6 -0.001306950 -0.000770270 -0.001097594 + 4 7 0.000740502 0.001029648 0.000222602 + 5 6 -0.001294550 -0.001019708 0.000734435 + 6 6 0.000232537 -0.000019771 -0.000419012 + 7 6 0.000006081 -0.000613580 0.000562043 + 8 6 -0.000500714 0.000114745 -0.001011976 + 9 1 0.000426040 0.000018726 -0.000387208 + 10 1 0.000012813 -0.000050285 0.000179983 + 11 6 0.000915138 0.002036081 0.000717615 + 12 1 -0.000105100 0.000070273 -0.000262480 + 13 1 -0.000001747 -0.000344175 -0.000067866 + 14 1 0.000439069 0.000296047 0.000158379 + 15 1 0.000092475 -0.000020578 0.000780573 + 16 1 -0.000330709 -0.000062492 0.000119030 + 17 8 -0.000273830 0.000408733 -0.000456459 + 18 8 0.000495457 -0.002310604 -0.002284956 + 19 1 0.001253681 0.000306060 0.001676240 + 20 8 0.000590087 0.000205257 0.000277039 + 21 7 -0.000550818 0.000353112 0.001296494 + 22 1 0.000052127 -0.000024265 -0.000037567 + 23 1 0.000007151 0.000043621 0.000000726 + 24 1 0.000022073 0.000025099 -0.000040484 + 25 6 -0.000209921 0.000109724 0.000166512 + 26 6 0.000134241 -0.000074894 -0.000088710 + 27 6 -0.000324546 0.000284411 -0.000317816 + 28 6 -0.000248781 -0.000185053 -0.000043873 + 29 6 0.000114155 0.000130252 -0.000117974 + 30 6 -0.000150820 0.000135056 0.000005512 + 31 1 -0.000038427 0.000084757 0.000066655 + 32 1 -0.000011749 -0.000033754 0.000019801 + 33 1 -0.000024477 -0.000076504 -0.000193519 + 34 6 0.000056045 -0.000013766 0.000031118 + 35 1 0.000024661 -0.000009259 0.000024175 + 36 1 0.000002193 -0.000027905 -0.000023302 + 37 1 -0.000066589 0.000003574 0.000043988 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002310604 RMS 0.000576137 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007132253 RMS 0.001040178 + Search for a saddle point. + Step number 5 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 + Eigenvalues --- -0.18039 0.00100 0.00171 0.00584 0.00829 + Eigenvalues --- 0.00868 0.00915 0.01592 0.01719 0.01782 + Eigenvalues --- 0.01866 0.01886 0.02098 0.02104 0.02228 + Eigenvalues --- 0.02306 0.02382 0.02459 0.02571 0.02685 + Eigenvalues --- 0.02861 0.02890 0.02989 0.03232 0.03905 + Eigenvalues --- 0.04051 0.04195 0.04237 0.04465 0.04849 + Eigenvalues --- 0.05122 0.05434 0.05546 0.05605 0.05676 + Eigenvalues --- 0.05910 0.06109 0.07044 0.07319 0.07721 + Eigenvalues --- 0.08872 0.08918 0.09604 0.10434 0.10785 + Eigenvalues --- 0.10850 0.11276 0.11938 0.12052 0.12315 + Eigenvalues --- 0.13118 0.13731 0.14313 0.14450 0.15186 + Eigenvalues --- 0.16243 0.17551 0.17741 0.17876 0.18898 + Eigenvalues --- 0.19236 0.19579 0.21191 0.21639 0.23170 + Eigenvalues --- 0.23219 0.24353 0.26382 0.27065 0.27435 + Eigenvalues --- 0.27912 0.30058 0.30743 0.31836 0.32082 + Eigenvalues --- 0.32446 0.32609 0.32932 0.33075 0.33352 + Eigenvalues --- 0.33492 0.33766 0.34080 0.34158 0.34659 + Eigenvalues --- 0.35269 0.35404 0.35556 0.35575 0.35741 + Eigenvalues --- 0.35778 0.35858 0.36587 0.40034 0.41094 + Eigenvalues --- 0.43358 0.45250 0.46424 0.50643 0.51368 + Eigenvalues --- 0.53220 0.58913 0.78414 0.96712 1.98562 + Eigenvectors required to have negative eigenvalues: + R23 R21 R2 R4 D11 + 1 -0.43791 -0.31581 -0.27214 0.25781 0.24644 + D62 D4 A12 A35 D12 + 1 0.23036 0.18204 0.14982 0.14675 0.14281 + RFO step: Lambda0=1.942548315D-04 Lambda=-1.66710282D-03. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.630 + Iteration 1 RMS(Cart)= 0.06306460 RMS(Int)= 0.00146750 + Iteration 2 RMS(Cart)= 0.00336377 RMS(Int)= 0.00012458 + Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00012456 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012456 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04855 -0.00012 0.00000 -0.00022 -0.00022 2.04833 + R2 2.59149 0.00006 0.00000 -0.00269 -0.00269 2.58880 + R3 2.81161 -0.00007 0.00000 -0.00048 -0.00048 2.81113 + R4 2.51922 -0.00056 0.00000 -0.00072 -0.00072 2.51850 + R5 2.04956 0.00008 0.00000 0.00020 0.00020 2.04976 + R6 2.78237 0.00016 0.00000 -0.00191 -0.00181 2.78056 + R7 2.78746 -0.00002 0.00000 -0.00015 -0.00020 2.78726 + R8 2.88356 -0.00014 0.00000 -0.00195 -0.00183 2.88173 + R9 2.06128 -0.00004 0.00000 0.00064 0.00064 2.06192 + R10 2.94859 -0.00184 0.00000 -0.00594 -0.00594 2.94264 + R11 2.88425 0.00002 0.00000 0.00189 0.00186 2.88610 + R12 2.05057 -0.00004 0.00000 -0.00006 -0.00006 2.05051 + R13 2.06277 -0.00019 0.00000 -0.00104 -0.00104 2.06173 + R14 2.87364 0.00038 0.00000 0.00616 0.00603 2.87967 + R15 2.05485 -0.00003 0.00000 -0.00004 -0.00004 2.05481 + R16 2.06604 -0.00055 0.00000 -0.00241 -0.00241 2.06363 + R17 2.05861 -0.00037 0.00000 -0.00156 -0.00156 2.05705 + R18 2.06579 -0.00003 0.00000 -0.00059 -0.00059 2.06520 + R19 2.31517 -0.00043 0.00000 0.00054 0.00054 2.31571 + R20 2.40227 -0.00154 0.00000 0.00217 0.00217 2.40444 + R21 2.61703 0.00099 0.00000 0.01513 0.01513 2.63216 + R22 2.12368 0.00145 0.00000 0.00217 0.00217 2.12585 + R23 2.33787 0.00027 0.00000 -0.00214 -0.00214 2.33573 + R24 2.64455 0.00010 0.00000 0.00109 0.00109 2.64564 + R25 2.04430 -0.00007 0.00000 -0.00020 -0.00020 2.04410 + R26 2.04398 -0.00004 0.00000 -0.00015 -0.00015 2.04383 + R27 2.04414 -0.00005 0.00000 -0.00009 -0.00009 2.04405 + R28 2.63846 -0.00040 0.00000 -0.00140 -0.00140 2.63707 + R29 2.63393 -0.00005 0.00000 -0.00023 -0.00023 2.63370 + R30 2.62731 -0.00009 0.00000 0.00028 0.00028 2.62759 + R31 2.63128 -0.00024 0.00000 -0.00090 -0.00091 2.63037 + R32 2.61395 -0.00008 0.00000 0.00024 0.00024 2.61419 + R33 2.04745 -0.00010 0.00000 -0.00016 -0.00016 2.04730 + R34 2.61950 -0.00030 0.00000 -0.00097 -0.00097 2.61853 + R35 2.04270 -0.00004 0.00000 -0.00008 -0.00008 2.04262 + R36 2.06511 -0.00003 0.00000 -0.00020 -0.00020 2.06491 + R37 2.06398 -0.00003 0.00000 -0.00007 -0.00007 2.06391 + R38 2.05909 -0.00008 0.00000 -0.00027 -0.00027 2.05881 + A1 2.07719 -0.00009 0.00000 0.00112 0.00106 2.07825 + A2 2.05650 -0.00001 0.00000 0.00102 0.00097 2.05746 + A3 2.13644 0.00009 0.00000 0.00079 0.00073 2.13717 + A4 2.16060 -0.00018 0.00000 -0.00000 -0.00000 2.16060 + A5 2.08939 0.00013 0.00000 0.00091 0.00091 2.09029 + A6 2.01874 0.00003 0.00000 -0.00049 -0.00049 2.01824 + A7 2.13506 0.00074 0.00000 0.00093 0.00118 2.13623 + A8 2.14655 -0.00006 0.00000 -0.00658 -0.00636 2.14019 + A9 1.93596 -0.00053 0.00000 0.00216 0.00164 1.93759 + A10 1.79595 0.00084 0.00000 0.00473 0.00444 1.80038 + A11 1.90343 0.00081 0.00000 -0.00501 -0.00487 1.89856 + A12 1.98939 -0.00337 0.00000 0.01119 0.01111 2.00050 + A13 1.97811 -0.00085 0.00000 -0.01049 -0.01041 1.96769 + A14 1.95909 0.00253 0.00000 0.00789 0.00785 1.96694 + A15 1.84136 -0.00009 0.00000 -0.00832 -0.00833 1.83303 + A16 1.77268 -0.00014 0.00000 0.01259 0.01216 1.78484 + A17 1.94320 0.00048 0.00000 -0.00443 -0.00428 1.93892 + A18 1.91938 -0.00042 0.00000 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3.589154 + 26 C 6.151926 6.821616 7.100781 5.291793 4.397701 + 27 C 3.881727 5.091729 5.638146 4.475009 3.004375 + 28 C 5.348701 6.541388 6.449343 5.336073 4.480617 + 29 C 6.262278 7.129213 7.120216 5.561496 4.817875 + 30 C 5.078788 5.842073 6.403879 4.753515 3.504640 + 31 H 3.127908 4.518398 5.344028 4.472296 2.779000 + 32 H 5.805849 7.087132 6.778423 5.913008 5.219813 + 33 H 3.397007 4.723210 4.037329 5.247099 4.815020 + 34 C 5.746013 6.966210 6.015213 6.540955 6.324544 + 35 H 6.243542 7.677748 6.869455 7.145161 6.773495 + 36 H 6.568644 7.483860 6.320520 6.851266 6.896952 + 37 H 5.624431 7.015851 6.119468 6.999659 6.695427 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.183549 0.000000 + 18 O 4.795937 2.225152 0.000000 + 19 H 4.259406 3.422384 1.392882 0.000000 + 20 O 4.253224 5.303532 3.295044 2.027572 0.000000 + 21 N 4.086166 4.458050 2.517309 1.124953 1.236016 + 22 H 5.549736 8.175492 6.800536 5.542329 4.804745 + 23 H 5.806124 5.712932 5.208433 4.687881 5.625964 + 24 H 6.113277 7.696309 6.813251 5.873262 5.983509 + 25 C 4.126060 5.037496 3.440652 2.199862 2.287240 + 26 C 5.353016 6.834279 5.804699 4.812333 4.920533 + 27 C 4.559837 4.584422 3.447715 2.637276 3.524476 + 28 C 4.377564 6.358105 4.767303 3.450883 2.747909 + 29 C 4.994971 7.140832 5.796622 4.586361 4.129728 + 30 C 5.157849 5.634744 4.779975 4.015337 4.678353 + 31 H 4.825496 3.674211 2.743441 2.357659 3.826289 + 32 H 4.526647 6.911645 5.164561 3.783706 2.465692 + 33 H 3.624669 4.491981 3.300353 3.040511 2.864744 + 34 C 4.297978 6.942210 5.338695 4.419482 2.807138 + 35 H 4.978064 7.465154 5.646276 4.566391 2.658001 + 36 H 4.476578 7.735158 6.289913 5.398937 3.822881 + 37 H 4.864394 6.783069 5.196395 4.487879 3.109973 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.566524 0.000000 + 23 H 4.523114 4.284878 0.000000 + 24 H 5.241264 2.469829 2.474169 0.000000 + 25 C 1.400012 3.374631 3.377264 3.842183 0.000000 + 26 C 4.159676 2.146264 2.149328 1.081664 2.760520 + 27 C 2.388681 3.868842 2.136647 3.383691 1.395475 + 28 C 2.434130 2.138102 3.874210 3.386738 1.393693 + 29 C 3.685045 1.081690 3.392587 2.145224 2.392062 + 30 C 3.655850 3.391773 1.081548 2.146598 2.394996 + 31 H 2.592159 4.952029 2.483082 4.290648 2.147826 + 32 H 2.669011 2.484145 4.954896 4.290423 2.146372 + 33 H 3.267634 7.059730 7.225068 7.989151 4.424904 + 34 C 3.884049 6.180155 7.943248 7.877551 4.704262 + 35 H 3.848138 5.752683 7.884268 7.631439 4.563522 + 36 H 4.845544 6.588900 8.652707 8.400903 5.526648 + 37 H 4.177417 7.091186 8.489854 8.666216 5.231058 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405476 0.000000 + 28 C 2.409120 2.431893 0.000000 + 29 C 1.390459 2.787171 1.385666 0.000000 + 30 C 1.391933 1.383370 2.792671 2.412435 0.000000 + 31 H 3.396475 1.083382 3.405615 3.870343 2.155950 + 32 H 3.397083 3.405002 1.080907 2.156643 3.873363 + 33 H 6.955761 5.239145 5.108654 6.364684 6.469758 + 34 C 6.916156 5.968667 4.635083 5.865107 6.959549 + 35 H 6.687696 5.920703 4.306448 5.528979 6.851931 + 36 H 7.504895 6.776322 5.297335 6.405486 7.665391 + 37 H 7.660321 6.431878 5.383673 6.686506 7.549680 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.286830 0.000000 + 33 H 5.132383 4.903093 0.000000 + 34 C 6.326659 3.894253 2.728912 0.000000 + 35 H 6.381336 3.415674 3.524116 1.092706 0.000000 + 36 H 7.192155 4.508729 3.453512 1.092175 1.757796 + 37 H 6.630284 4.711985 2.391456 1.089477 1.768494 + 36 37 + 36 H 0.000000 + 37 H 1.770738 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.529785 2.320825 1.215917 + 2 6 0 0.260617 2.653669 0.553054 + 3 6 0 1.302981 1.807001 0.282226 + 4 7 0 1.307575 0.512243 0.598074 + 5 6 0 2.422180 -0.381290 0.245512 + 6 6 0 2.547538 -1.279982 1.471116 + 7 6 0 1.092629 -1.437426 1.908124 + 8 6 0 0.527264 -0.034351 1.724059 + 9 1 0 -0.541133 -0.023007 1.515905 + 10 1 0 3.314588 0.222017 0.071820 + 11 6 0 2.216585 -1.186401 -1.071430 + 12 1 0 3.034787 -2.216535 1.220391 + 13 1 0 3.120205 -0.771070 2.247894 + 14 1 0 0.979995 -1.787701 2.931343 + 15 1 0 0.579159 -2.137104 1.245311 + 16 1 0 0.711984 0.590856 2.601176 + 17 8 0 2.872165 -2.215584 -1.183886 + 18 8 0 1.461571 -0.680629 -1.961987 + 19 1 0 0.310860 0.015821 -1.600130 + 20 8 0 -0.591597 1.799836 -1.262625 + 21 7 0 -0.612326 0.563995 -1.264342 + 22 1 0 -4.587483 0.342452 0.972214 + 23 1 0 -2.628592 -3.314168 -0.101122 + 24 1 0 -4.515872 -2.126338 0.970673 + 25 6 0 -1.683125 -0.124325 -0.681557 + 26 6 0 -3.717779 -1.563442 0.505708 + 27 6 0 -1.632238 -1.518831 -0.692144 + 28 6 0 -2.742798 0.558332 -0.087037 + 29 6 0 -3.758133 -0.173571 0.507508 + 30 6 0 -2.656758 -2.232995 -0.097130 + 31 1 0 -0.796780 -2.019733 -1.166298 + 32 1 0 -2.762419 1.638920 -0.104489 + 33 1 0 2.108520 2.134797 -0.366004 + 34 6 0 0.261763 4.080833 0.133389 + 35 1 0 -0.660410 4.314467 -0.404216 + 36 1 0 0.310078 4.750056 0.995162 + 37 1 0 1.104089 4.299472 -0.522084 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4708629 0.3524711 0.2687911 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1535.4066768490 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1535.4039632878 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1535.3965789156 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45929 LenP2D= 93866. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.12D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999935 0.009129 -0.006322 -0.002533 Ang= 1.31 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20155392. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 231. + Iteration 1 A*A^-1 deviation from orthogonality is 4.32D-15 for 1228 743. + Iteration 1 A^-1*A deviation from unit magnitude is 1.35D-14 for 231. + Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1925 235. + Error on total polarization charges = 0.04349 + SCF Done: E(RM062X) = -879.404470195 A.U. after 12 cycles + NFock= 12 Conv=0.72D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.63 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45929 LenP2D= 93866. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000043149 -0.000029188 0.000021815 + 2 6 -0.000395739 0.000176630 -0.000700465 + 3 6 0.000736090 0.000681512 -0.000057195 + 4 7 -0.000264646 -0.001054661 0.000255011 + 5 6 0.000222772 0.000185610 0.000659772 + 6 6 -0.000241386 0.000157352 0.000171599 + 7 6 -0.000136592 0.000195213 -0.000449749 + 8 6 0.000394200 -0.000005415 0.000489260 + 9 1 -0.000372325 0.000034325 -0.000050937 + 10 1 -0.000064609 -0.000007311 -0.000079761 + 11 6 0.001487469 -0.000461768 -0.001984931 + 12 1 -0.000050556 -0.000023839 0.000061981 + 13 1 0.000027658 0.000016961 0.000039459 + 14 1 -0.000105423 -0.000011264 -0.000050816 + 15 1 -0.000128241 -0.000114541 -0.000230407 + 16 1 0.000012534 0.000012728 -0.000041960 + 17 8 -0.000078416 -0.000062084 0.000266593 + 18 8 -0.001475974 0.000931136 0.002384961 + 19 1 0.000740310 -0.000949275 -0.001398285 + 20 8 0.000738461 0.000029064 0.000656704 + 21 7 -0.001714225 0.000332701 -0.000882504 + 22 1 0.000002430 -0.000003488 0.000005609 + 23 1 -0.000009964 0.000000780 -0.000007348 + 24 1 0.000019034 0.000004754 -0.000000030 + 25 6 0.000142300 -0.000058298 0.000284125 + 26 6 -0.000024890 0.000050901 0.000005299 + 27 6 0.000149412 -0.000148792 0.000168978 + 28 6 0.000238398 -0.000020135 0.000077785 + 29 6 -0.000043018 -0.000078220 0.000021229 + 30 6 0.000056305 -0.000008201 0.000020461 + 31 1 0.000002060 0.000011542 0.000001157 + 32 1 0.000006400 0.000012721 -0.000008891 + 33 1 -0.000017760 0.000029695 0.000100502 + 34 6 0.000155069 0.000165096 0.000258074 + 35 1 0.000019632 -0.000008918 0.000013614 + 36 1 0.000001362 0.000022483 -0.000010418 + 37 1 0.000015016 -0.000005806 -0.000010288 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002384961 RMS 0.000504605 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001814141 RMS 0.000392649 + Search for a saddle point. + Step number 6 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + ITU= 0 0 0 0 0 0 + Eigenvalues --- -0.16218 -0.00313 0.00128 0.00219 0.00746 + Eigenvalues --- 0.00878 0.00929 0.01667 0.01768 0.01826 + Eigenvalues --- 0.01879 0.01891 0.02108 0.02155 0.02289 + Eigenvalues --- 0.02332 0.02386 0.02476 0.02687 0.02757 + Eigenvalues --- 0.02861 0.02890 0.02960 0.03305 0.03904 + Eigenvalues --- 0.04058 0.04199 0.04251 0.04467 0.04854 + Eigenvalues --- 0.05108 0.05465 0.05566 0.05626 0.05661 + Eigenvalues --- 0.05915 0.06127 0.07047 0.07291 0.07852 + Eigenvalues --- 0.08845 0.08881 0.09609 0.10434 0.10778 + Eigenvalues --- 0.10854 0.11278 0.11941 0.12052 0.12315 + Eigenvalues --- 0.13115 0.13787 0.14316 0.14456 0.15187 + Eigenvalues --- 0.16203 0.17546 0.17735 0.17876 0.18898 + Eigenvalues --- 0.19201 0.19562 0.21199 0.21637 0.23216 + Eigenvalues --- 0.23220 0.24375 0.26375 0.27023 0.27473 + Eigenvalues --- 0.27911 0.30076 0.30749 0.31813 0.32082 + Eigenvalues --- 0.32449 0.32610 0.32930 0.33078 0.33347 + Eigenvalues --- 0.33494 0.33767 0.34088 0.34145 0.34627 + Eigenvalues --- 0.35271 0.35404 0.35556 0.35576 0.35740 + Eigenvalues --- 0.35777 0.35859 0.36579 0.40018 0.41094 + Eigenvalues --- 0.43352 0.45251 0.46421 0.50639 0.51411 + Eigenvalues --- 0.53241 0.58955 0.78415 0.96519 1.97840 + Eigenvectors required to have negative eigenvalues: + R23 R21 R2 R4 D11 + 1 -0.43646 -0.30132 -0.27262 0.26098 0.24627 + D62 D4 D12 A12 R22 + 1 0.23898 0.17994 0.15770 0.14418 0.13597 + RFO step: Lambda0=9.633006069D-07 Lambda=-3.31541784D-03. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.758 + Iteration 1 RMS(Cart)= 0.03305166 RMS(Int)= 0.00044492 + Iteration 2 RMS(Cart)= 0.00128593 RMS(Int)= 0.00002340 + Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00002340 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002340 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04833 0.00005 0.00000 0.00013 0.00013 2.04847 + R2 2.58880 0.00029 0.00000 0.00035 0.00035 2.58915 + R3 2.81113 0.00011 0.00000 0.00037 0.00037 2.81150 + R4 2.51850 0.00114 0.00000 0.00278 0.00278 2.52129 + R5 2.04976 -0.00007 0.00000 -0.00021 -0.00021 2.04955 + R6 2.78056 -0.00030 0.00000 -0.00118 -0.00120 2.77936 + R7 2.78726 -0.00015 0.00000 -0.00073 -0.00073 2.78653 + R8 2.88173 -0.00022 0.00000 0.00019 0.00017 2.88191 + R9 2.06192 -0.00004 0.00000 -0.00013 -0.00013 2.06179 + R10 2.94264 0.00045 0.00000 -0.00135 -0.00135 2.94129 + R11 2.88610 0.00038 0.00000 0.00015 0.00017 2.88627 + R12 2.05051 -0.00002 0.00000 0.00055 0.00055 2.05106 + R13 2.06173 0.00005 0.00000 -0.00017 -0.00017 2.06156 + R14 2.87967 -0.00000 0.00000 -0.00068 -0.00067 2.87900 + R15 2.05481 -0.00004 0.00000 -0.00007 -0.00007 2.05474 + R16 2.06363 0.00027 0.00000 0.00031 0.00031 2.06394 + R17 2.05705 0.00038 0.00000 0.00047 0.00047 2.05752 + R18 2.06520 -0.00002 0.00000 0.00004 0.00004 2.06524 + R19 2.31571 -0.00001 0.00000 -0.00249 -0.00249 2.31321 + R20 2.40444 -0.00019 0.00000 0.00317 0.00317 2.40761 + R21 2.63216 -0.00103 0.00000 -0.08017 -0.08017 2.55200 + R22 2.12585 0.00052 0.00000 0.03003 0.03003 2.15589 + R23 2.33573 0.00010 0.00000 0.00342 0.00342 2.33915 + R24 2.64564 -0.00001 0.00000 0.00099 0.00099 2.64663 + R25 2.04410 -0.00000 0.00000 0.00001 0.00001 2.04411 + R26 2.04383 0.00000 0.00000 0.00008 0.00008 2.04390 + R27 2.04405 -0.00001 0.00000 -0.00004 -0.00004 2.04401 + R28 2.63707 0.00013 0.00000 -0.00007 -0.00007 2.63700 + R29 2.63370 -0.00012 0.00000 -0.00034 -0.00034 2.63336 + R30 2.62759 -0.00003 0.00000 -0.00025 -0.00025 2.62734 + R31 2.63037 0.00002 0.00000 0.00010 0.00009 2.63047 + R32 2.61419 -0.00002 0.00000 0.00008 0.00008 2.61426 + R33 2.04730 -0.00001 0.00000 -0.00019 -0.00019 2.04710 + R34 2.61853 0.00008 0.00000 0.00048 0.00048 2.61901 + R35 2.04262 0.00001 0.00000 0.00014 0.00014 2.04276 + R36 2.06491 -0.00002 0.00000 0.00020 0.00020 2.06512 + R37 2.06391 -0.00000 0.00000 -0.00014 -0.00014 2.06377 + R38 2.05881 0.00002 0.00000 -0.00004 -0.00004 2.05877 + A1 2.07825 0.00002 0.00000 -0.00060 -0.00060 2.07765 + A2 2.05746 0.00001 0.00000 -0.00005 -0.00005 2.05741 + A3 2.13717 -0.00004 0.00000 0.00108 0.00108 2.13825 + A4 2.16060 0.00053 0.00000 0.00072 0.00072 2.16132 + A5 2.09029 -0.00034 0.00000 -0.00060 -0.00060 2.08970 + A6 2.01824 -0.00018 0.00000 -0.00006 -0.00006 2.01819 + A7 2.13623 -0.00090 0.00000 -0.00703 -0.00700 2.12924 + A8 2.14019 0.00064 0.00000 0.00144 0.00144 2.14163 + A9 1.93759 0.00027 0.00000 0.00145 0.00135 1.93895 + A10 1.80038 0.00016 0.00000 0.00363 0.00357 1.80395 + A11 1.89856 -0.00030 0.00000 0.00178 0.00180 1.90035 + A12 2.00050 -0.00020 0.00000 -0.00279 -0.00277 1.99773 + A13 1.96769 0.00041 0.00000 -0.00175 -0.00173 1.96597 + A14 1.96694 -0.00027 0.00000 0.00169 0.00171 1.96865 + A15 1.83303 0.00021 0.00000 -0.00258 -0.00260 1.83043 + A16 1.78484 -0.00042 0.00000 0.00260 0.00253 1.78737 + A17 1.93892 0.00010 0.00000 0.00049 0.00051 1.93943 + A18 1.91821 0.00019 0.00000 0.00011 0.00013 1.91834 + A19 1.98768 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6.196850 6.801768 7.066034 5.240536 4.373670 + 27 C 3.938804 5.086596 5.634764 4.448536 2.984729 + 28 C 5.367514 6.526397 6.435928 5.316441 4.466687 + 29 C 6.290888 7.108916 7.090229 5.523804 4.798933 + 30 C 5.137367 5.829173 6.380823 4.706337 3.479218 + 31 H 3.202063 4.521050 5.353020 4.452078 2.760290 + 32 H 5.809822 7.071572 6.768584 5.902253 5.209225 + 33 H 3.373167 4.722363 4.051795 5.247342 4.812249 + 34 C 5.729158 6.970910 6.040821 6.550221 6.321946 + 35 H 6.218716 7.674941 6.891636 7.155818 6.767283 + 36 H 6.558395 7.499239 6.357145 6.863997 6.896180 + 37 H 5.605724 7.017361 6.137503 7.004126 6.694433 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.208443 0.000000 + 18 O 4.776476 2.226628 0.000000 + 19 H 4.266730 3.405736 1.350458 0.000000 + 20 O 4.279517 5.288163 3.253310 2.039894 0.000000 + 21 N 4.105166 4.471578 2.490900 1.140846 1.237824 + 22 H 5.491740 8.239343 6.790177 5.556669 4.804355 + 23 H 5.762635 5.843938 5.240723 4.695919 5.626008 + 24 H 6.045459 7.800544 6.824899 5.884794 5.983096 + 25 C 4.119947 5.092833 3.434723 2.215947 2.286727 + 26 C 5.296685 6.930349 5.813693 4.824629 4.920193 + 27 C 4.543383 4.679807 3.466846 2.648516 3.524198 + 28 C 4.351974 6.406355 4.752515 3.466266 2.747339 + 29 C 4.945044 7.210653 5.790984 4.600611 4.129322 + 30 C 5.116719 5.745673 4.801154 4.025671 4.678206 + 31 H 4.822666 3.784424 2.780342 2.363996 3.826027 + 32 H 4.509676 6.937681 5.138238 3.799106 2.465094 + 33 H 3.624969 4.451073 3.287185 3.064966 2.874721 + 34 C 4.311480 6.917991 5.312972 4.444974 2.823243 + 35 H 4.998164 7.434545 5.606838 4.582010 2.662780 + 36 H 4.490296 7.719909 6.268194 5.422912 3.835929 + 37 H 4.869687 6.746746 5.183431 4.526095 3.135115 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.568437 0.000000 + 23 H 4.522855 4.284592 0.000000 + 24 H 5.242020 2.469572 2.473961 0.000000 + 25 C 1.400538 3.374956 3.377886 3.842693 0.000000 + 26 C 4.160483 2.146015 2.149262 1.081645 2.761049 + 27 C 2.387987 3.868397 2.137065 3.383565 1.395440 + 28 C 2.435829 2.138489 3.874184 3.386879 1.393516 + 29 C 3.686601 1.081694 3.392427 2.145148 2.392397 + 30 C 3.655832 3.391617 1.081587 2.146598 2.395514 + 31 H 2.590259 4.951488 2.483347 4.290379 2.147451 + 32 H 2.671362 2.484536 4.954963 4.290556 2.146143 + 33 H 3.289061 7.023029 7.228564 7.966017 4.428787 + 34 C 3.898313 6.118214 7.922726 7.829360 4.692581 + 35 H 3.851276 5.707413 7.864357 7.594952 4.548740 + 36 H 4.855471 6.494046 8.614091 8.323639 5.503328 + 37 H 4.205372 7.047528 8.489439 8.637655 5.236012 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405321 0.000000 + 28 C 2.409206 2.431229 0.000000 + 29 C 1.390327 2.786720 1.385921 0.000000 + 30 C 1.391983 1.383409 2.792605 2.412333 0.000000 + 31 H 3.396177 1.083281 3.404827 3.869795 2.155723 + 32 H 3.397166 3.404488 1.080982 2.156846 3.873386 + 33 H 6.937726 5.251078 5.089576 6.338330 6.468394 + 34 C 6.874767 5.960158 4.597787 5.815951 6.935773 + 35 H 6.655113 5.907829 4.275632 5.491351 6.830001 + 36 H 7.438265 6.755691 5.240509 6.329525 7.623105 + 37 H 7.638335 6.441858 5.363791 6.656028 7.545388 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.286191 0.000000 + 33 H 5.161130 4.876217 0.000000 + 34 C 6.332839 3.849123 2.729805 0.000000 + 35 H 6.377317 3.378864 3.516958 1.092812 0.000000 + 36 H 7.190992 4.443856 3.463123 1.092099 1.757810 + 37 H 6.655275 4.683334 2.392234 1.089454 1.768475 + 36 37 + 36 H 0.000000 + 37 H 1.770817 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.603856 2.280277 1.207468 + 2 6 0 0.200003 2.636608 0.573511 + 3 6 0 1.263480 1.810637 0.320506 + 4 7 0 1.281868 0.510471 0.619401 + 5 6 0 2.425475 -0.350636 0.281996 + 6 6 0 2.532608 -1.281609 1.485141 + 7 6 0 1.071291 -1.463809 1.890299 + 8 6 0 0.492626 -0.064274 1.724440 + 9 1 0 -0.572775 -0.063106 1.499957 + 10 1 0 3.311337 0.273150 0.153401 + 11 6 0 2.278901 -1.118815 -1.063735 + 12 1 0 3.033669 -2.207196 1.220063 + 13 1 0 3.086402 -0.790689 2.286662 + 14 1 0 0.945036 -1.835936 2.904130 + 15 1 0 0.577255 -2.155575 1.204536 + 16 1 0 0.654899 0.547284 2.615535 + 17 8 0 2.997943 -2.098559 -1.210369 + 18 8 0 1.492285 -0.628220 -1.937673 + 19 1 0 0.343433 -0.001547 -1.604270 + 20 8 0 -0.592805 1.782845 -1.287142 + 21 7 0 -0.607546 0.545114 -1.290694 + 22 1 0 -4.576119 0.311625 0.960201 + 23 1 0 -2.607431 -3.338165 -0.117313 + 24 1 0 -4.493491 -2.156563 0.963001 + 25 6 0 -1.678411 -0.144845 -0.708707 + 26 6 0 -3.700885 -1.591025 0.491940 + 27 6 0 -1.622022 -1.539122 -0.716863 + 28 6 0 -2.737988 0.533811 -0.109867 + 29 6 0 -3.747372 -0.201476 0.491193 + 30 6 0 -2.640221 -2.257076 -0.115503 + 31 1 0 -0.785941 -2.037137 -1.192727 + 32 1 0 -2.761685 1.614386 -0.127716 + 33 1 0 2.080725 2.160903 -0.300567 + 34 6 0 0.187461 4.069513 0.173350 + 35 1 0 -0.716587 4.290281 -0.399535 + 36 1 0 0.184647 4.727570 1.044920 + 37 1 0 1.051164 4.315521 -0.443421 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4742602 0.3501733 0.2693500 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1535.5390603431 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1535.5363435149 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1535.5290093037 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45942 LenP2D= 93871. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999948 -0.005107 0.004932 -0.007317 Ang= -1.17 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20031168. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2580. + Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1263 464. + Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2580. + Iteration 1 A^-1*A deviation from orthogonality is 6.39D-15 for 1987 1085. + Error on total polarization charges = 0.04355 + SCF Done: E(RM062X) = -879.404676058 A.U. after 13 cycles + NFock= 13 Conv=0.55D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45942 LenP2D= 93871. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000100670 -0.000076659 -0.000027183 + 2 6 0.001554595 -0.000726543 -0.000363615 + 3 6 -0.001652869 0.002401055 -0.000188897 + 4 7 0.000633840 -0.001428949 0.001006864 + 5 6 -0.000306393 -0.000118731 -0.000039077 + 6 6 -0.000139789 -0.000155031 0.000191139 + 7 6 -0.000038796 0.000152528 -0.000404856 + 8 6 0.000108926 0.000157462 -0.000082235 + 9 1 -0.000204929 0.000072226 0.000093789 + 10 1 0.000023535 0.000020470 0.000081030 + 11 6 0.000978808 0.000917679 0.000262633 + 12 1 0.000009839 -0.000011248 0.000002221 + 13 1 -0.000035493 0.000070903 0.000022364 + 14 1 -0.000186730 -0.000095262 -0.000033355 + 15 1 -0.000025042 -0.000009997 -0.000155071 + 16 1 0.000146899 0.000004078 0.000008380 + 17 8 -0.000253573 0.000199088 -0.000320962 + 18 8 -0.000340435 -0.001942314 -0.000378657 + 19 1 0.002265858 -0.000450072 -0.001117981 + 20 8 -0.000599290 -0.004427432 0.000547861 + 21 7 -0.002119680 0.004913705 0.000751379 + 22 1 -0.000001261 0.000015027 -0.000018943 + 23 1 0.000016960 0.000027603 -0.000015704 + 24 1 -0.000014330 0.000000019 -0.000012138 + 25 6 0.000063202 0.000387500 -0.000020982 + 26 6 0.000058652 0.000000808 -0.000063765 + 27 6 0.000074072 -0.000222549 0.000140653 + 28 6 -0.000200415 0.000125713 0.000145705 + 29 6 0.000062074 0.000172656 -0.000011555 + 30 6 0.000113362 -0.000067191 -0.000047292 + 31 1 0.000028917 -0.000021730 -0.000023391 + 32 1 0.000001048 -0.000058145 -0.000045976 + 33 1 0.000050522 0.000054161 0.000057076 + 34 6 -0.000086945 -0.000042956 0.000109677 + 35 1 0.000036183 0.000128527 -0.000017359 + 36 1 0.000044495 0.000049551 0.000022086 + 37 1 0.000034854 -0.000015948 -0.000053864 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004913705 RMS 0.000839671 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004473427 RMS 0.000536440 + Search for a saddle point. + Step number 7 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 + Eigenvalues --- -0.16218 -0.00313 0.00128 0.00219 0.00746 + Eigenvalues --- 0.00878 0.00929 0.01667 0.01768 0.01826 + Eigenvalues --- 0.01879 0.01890 0.02108 0.02155 0.02289 + Eigenvalues --- 0.02332 0.02386 0.02476 0.02687 0.02757 + Eigenvalues --- 0.02861 0.02890 0.02960 0.03305 0.03904 + Eigenvalues --- 0.04058 0.04199 0.04251 0.04467 0.04854 + Eigenvalues --- 0.05108 0.05465 0.05566 0.05626 0.05660 + Eigenvalues --- 0.05915 0.06127 0.07047 0.07290 0.07852 + Eigenvalues --- 0.08844 0.08881 0.09609 0.10434 0.10776 + Eigenvalues --- 0.10854 0.11278 0.11941 0.12052 0.12315 + Eigenvalues --- 0.13115 0.13786 0.14316 0.14455 0.15178 + Eigenvalues --- 0.16194 0.17545 0.17728 0.17870 0.18898 + Eigenvalues --- 0.19200 0.19555 0.21184 0.21632 0.23213 + Eigenvalues --- 0.23223 0.24368 0.26371 0.27027 0.27471 + Eigenvalues --- 0.27909 0.30069 0.30748 0.31812 0.32082 + Eigenvalues --- 0.32449 0.32610 0.32930 0.33078 0.33347 + Eigenvalues --- 0.33494 0.33767 0.34088 0.34145 0.34627 + Eigenvalues --- 0.35271 0.35404 0.35556 0.35576 0.35740 + Eigenvalues --- 0.35777 0.35859 0.36579 0.40017 0.41094 + Eigenvalues --- 0.43354 0.45251 0.46422 0.50639 0.51409 + Eigenvalues --- 0.53240 0.58947 0.78414 0.96451 1.97715 + Eigenvectors required to have negative eigenvalues: + R23 R21 R2 R4 D11 + 1 0.43645 0.30134 0.27261 -0.26096 -0.24604 + D62 D4 D12 A12 R22 + 1 -0.23768 -0.17994 -0.15796 -0.14441 -0.13598 + RFO step: Lambda0=1.089845821D-04 Lambda=-3.18089636D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.03625310 RMS(Int)= 0.00064043 + Iteration 2 RMS(Cart)= 0.00298310 RMS(Int)= 0.00004062 + Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00004058 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004058 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04847 0.00007 0.00000 -0.00000 -0.00000 2.04847 + R2 2.58915 -0.00158 0.00000 -0.00102 -0.00102 2.58812 + R3 2.81150 0.00010 0.00000 0.00046 0.00046 2.81197 + R4 2.52129 0.00181 0.00000 0.00265 0.00265 2.52393 + R5 2.04955 0.00001 0.00000 0.00020 0.00020 2.04975 + R6 2.77936 -0.00006 0.00000 0.00081 0.00078 2.78014 + R7 2.78653 -0.00036 0.00000 -0.00048 -0.00053 2.78600 + R8 2.88191 -0.00005 0.00000 0.00317 0.00320 2.88511 + R9 2.06179 0.00002 0.00000 -0.00023 -0.00023 2.06156 + R10 2.94129 0.00038 0.00000 0.00012 0.00012 2.94140 + R11 2.88627 0.00014 0.00000 -0.00061 -0.00058 2.88569 + R12 2.05106 0.00001 0.00000 0.00019 0.00019 2.05126 + R13 2.06156 0.00002 0.00000 0.00004 0.00004 2.06160 + R14 2.87900 0.00010 0.00000 -0.00236 -0.00236 2.87665 + R15 2.05474 0.00001 0.00000 0.00007 0.00007 2.05481 + R16 2.06394 0.00011 0.00000 0.00032 0.00032 2.06426 + R17 2.05752 0.00020 0.00000 -0.00037 -0.00037 2.05715 + R18 2.06524 0.00005 0.00000 0.00075 0.00075 2.06599 + R19 2.31321 -0.00025 0.00000 -0.00173 -0.00173 2.31148 + R20 2.40761 -0.00019 0.00000 0.00301 0.00301 2.41062 + R21 2.55200 0.00047 0.00000 -0.04289 -0.04289 2.50910 + R22 2.15589 0.00282 0.00000 0.03418 0.03418 2.19007 + R23 2.33915 -0.00447 0.00000 0.00066 0.00066 2.33981 + R24 2.64663 -0.00029 0.00000 0.00126 0.00126 2.64789 + R25 2.04411 -0.00000 0.00000 0.00011 0.00011 2.04421 + R26 2.04390 -0.00003 0.00000 0.00012 0.00012 2.04402 + R27 2.04401 0.00000 0.00000 0.00008 0.00008 2.04409 + R28 2.63700 0.00014 0.00000 -0.00031 -0.00031 2.63669 + R29 2.63336 0.00011 0.00000 0.00009 0.00009 2.63345 + R30 2.62734 0.00013 0.00000 0.00026 0.00026 2.62760 + R31 2.63047 0.00009 0.00000 -0.00001 -0.00001 2.63045 + R32 2.61426 -0.00015 0.00000 0.00017 0.00017 2.61444 + R33 2.04710 0.00004 0.00000 0.00000 0.00000 2.04711 + R34 2.61901 -0.00017 0.00000 0.00007 0.00007 2.61908 + R35 2.04276 -0.00006 0.00000 -0.00003 -0.00003 2.04273 + R36 2.06512 0.00001 0.00000 0.00018 0.00018 2.06529 + R37 2.06377 0.00005 0.00000 0.00001 0.00001 2.06378 + R38 2.05877 0.00006 0.00000 0.00016 0.00016 2.05893 + A1 2.07765 0.00002 0.00000 -0.00070 -0.00071 2.07693 + A2 2.05741 0.00008 0.00000 -0.00050 -0.00051 2.05690 + A3 2.13825 -0.00011 0.00000 -0.00018 -0.00019 2.13806 + A4 2.16132 0.00088 0.00000 0.00152 0.00152 2.16284 + A5 2.08970 -0.00045 0.00000 -0.00028 -0.00028 2.08942 + A6 2.01819 -0.00038 0.00000 -0.00074 -0.00075 2.01744 + A7 2.12924 -0.00051 0.00000 -0.00286 -0.00275 2.12649 + A8 2.14163 0.00032 0.00000 0.00269 0.00283 2.14446 + A9 1.93895 0.00020 0.00000 0.00168 0.00141 1.94036 + A10 1.80395 -0.00006 0.00000 -0.00023 -0.00036 1.80359 + A11 1.90035 -0.00051 0.00000 0.00153 0.00156 1.90192 + A12 1.99773 0.00097 0.00000 0.00778 0.00783 2.00556 + A13 1.96597 0.00041 0.00000 -0.00341 -0.00339 1.96257 + A14 1.96865 -0.00088 0.00000 -0.00533 -0.00528 1.96338 + A15 1.83043 0.00009 0.00000 -0.00017 -0.00024 1.83019 + A16 1.78737 -0.00023 0.00000 0.00060 0.00048 1.78786 + A17 1.93943 -0.00008 0.00000 -0.00008 -0.00004 1.93939 + A18 1.91834 0.00021 0.00000 -0.00025 -0.00023 1.91811 + A19 1.98750 0.00022 0.00000 0.00343 0.00347 1.99096 + A20 1.92247 -0.00010 0.00000 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5.066884 5.613583 4.375301 2.916425 + 28 C 5.407953 6.521075 6.434452 5.293256 4.431003 + 29 C 6.349009 7.113588 7.088132 5.502207 4.783525 + 30 C 5.221691 5.823806 6.361744 4.638695 3.445723 + 31 H 3.279820 4.487012 5.323061 4.361145 2.667345 + 32 H 5.832913 7.067153 6.774731 5.894978 5.175881 + 33 H 3.344778 4.731767 4.090398 5.264959 4.785332 + 34 C 5.717019 6.979450 6.075514 6.569897 6.292200 + 35 H 6.209340 7.677770 6.921488 7.167515 6.729866 + 36 H 6.547009 7.513911 6.396311 6.893117 6.874463 + 37 H 5.585050 7.026253 6.175338 7.024098 6.664076 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.224424 0.000000 + 18 O 4.781920 2.224510 0.000000 + 19 H 4.264219 3.392695 1.327761 0.000000 + 20 O 4.320498 5.276267 3.236917 2.050654 0.000000 + 21 N 4.127547 4.491914 2.486397 1.158934 1.238174 + 22 H 5.537373 8.342812 6.807752 5.579028 4.802343 + 23 H 5.761758 6.018128 5.282723 4.713487 5.624152 + 24 H 6.067456 7.953668 6.857812 5.906518 5.981112 + 25 C 4.142481 5.168878 3.450241 2.238957 2.283911 + 26 C 5.319652 7.069838 5.844041 4.846657 4.918149 + 27 C 4.549290 4.803741 3.499570 2.668593 3.521804 + 28 C 4.392348 6.481874 4.764234 3.488513 2.745007 + 29 C 4.982995 7.318051 5.811179 4.623213 4.127110 + 30 C 5.125161 5.896733 4.837416 4.045757 4.676218 + 31 H 4.815181 3.915724 2.819122 2.376908 3.823047 + 32 H 4.561381 6.985720 5.140225 3.819171 2.463145 + 33 H 3.638019 4.398426 3.287389 3.057982 2.867394 + 34 C 4.348072 6.891629 5.317379 4.461833 2.839659 + 35 H 5.041912 7.414715 5.609288 4.605203 2.680549 + 36 H 4.525069 7.694645 6.272789 5.436072 3.852499 + 37 H 4.897376 6.700567 5.189984 4.545321 3.148870 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570836 0.000000 + 23 H 4.522620 4.284743 0.000000 + 24 H 5.243341 2.469700 2.474095 0.000000 + 25 C 1.401204 3.375242 3.378512 3.843348 0.000000 + 26 C 4.161763 2.146120 2.149324 1.081685 2.761664 + 27 C 2.387199 3.867867 2.137461 3.383478 1.395279 + 28 C 2.438208 2.138578 3.874366 3.387119 1.393562 + 29 C 3.688597 1.081750 3.392560 2.145332 2.392688 + 30 C 3.656067 3.391669 1.081648 2.146664 2.396130 + 31 H 2.587170 4.950946 2.484202 4.290632 2.146504 + 32 H 2.674374 2.484572 4.955117 4.290740 2.146004 + 33 H 3.288082 7.010678 7.239393 7.965630 4.426003 + 34 C 3.908965 6.084528 7.913704 7.804969 4.685421 + 35 H 3.863578 5.670702 7.853507 7.568120 4.541892 + 36 H 4.863625 6.451602 8.596090 8.288828 5.491501 + 37 H 4.219388 7.018974 8.491068 8.621712 5.234893 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405070 0.000000 + 28 C 2.409419 2.430589 0.000000 + 29 C 1.390464 2.786133 1.385957 0.000000 + 30 C 1.391976 1.383500 2.792727 2.412366 0.000000 + 31 H 3.396138 1.083283 3.403847 3.869197 2.156014 + 32 H 3.397332 3.403865 1.080967 2.156841 3.873484 + 33 H 6.936980 5.258019 5.078839 6.330015 6.474615 + 34 C 6.853530 5.955984 4.576731 5.789302 6.924337 + 35 H 6.631893 5.902993 4.253448 5.462540 6.817076 + 36 H 7.407912 6.744923 5.214657 6.295033 7.603326 + 37 H 7.625271 6.446631 5.347541 6.635584 7.543403 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285083 0.000000 + 33 H 5.174055 4.858417 0.000000 + 34 C 6.336319 3.823438 2.729263 0.000000 + 35 H 6.380155 3.350970 3.513300 1.092907 0.000000 + 36 H 7.188309 4.416135 3.465843 1.092103 1.758072 + 37 H 6.668910 4.659773 2.391431 1.089537 1.768371 + 36 37 + 36 H 0.000000 + 37 H 1.771055 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.638315 2.260579 1.216137 + 2 6 0 0.165419 2.624918 0.586591 + 3 6 0 1.239505 1.810717 0.343374 + 4 7 0 1.271500 0.509598 0.643228 + 5 6 0 2.431380 -0.334052 0.315621 + 6 6 0 2.506570 -1.302330 1.493627 + 7 6 0 1.035947 -1.489656 1.859741 + 8 6 0 0.476267 -0.079439 1.736007 + 9 1 0 -0.589786 -0.053313 1.517162 + 10 1 0 3.318029 0.296741 0.237654 + 11 6 0 2.342066 -1.068270 -1.053946 + 12 1 0 3.013554 -2.220367 1.213558 + 13 1 0 3.042003 -0.837534 2.322751 + 14 1 0 0.883603 -1.901388 2.854537 + 15 1 0 0.550888 -2.148038 1.135516 + 16 1 0 0.653800 0.503891 2.643456 + 17 8 0 3.131918 -1.986807 -1.223062 + 18 8 0 1.523003 -0.619208 -1.922713 + 19 1 0 0.385209 -0.027400 -1.579002 + 20 8 0 -0.583706 1.758457 -1.301332 + 21 7 0 -0.594574 0.520376 -1.290745 + 22 1 0 -4.599541 0.317088 0.902760 + 23 1 0 -2.625319 -3.346463 -0.116981 + 24 1 0 -4.524273 -2.151360 0.925540 + 25 6 0 -1.676666 -0.159757 -0.716402 + 26 6 0 -3.722568 -1.591648 0.462901 + 27 6 0 -1.625054 -1.554077 -0.713274 + 28 6 0 -2.744056 0.526016 -0.139852 + 29 6 0 -3.764880 -0.201881 0.450879 + 30 6 0 -2.654614 -2.265228 -0.123068 + 31 1 0 -0.782848 -2.057230 -1.172651 + 32 1 0 -2.765103 1.606424 -0.167544 + 33 1 0 2.059368 2.170736 -0.268792 + 34 6 0 0.144853 4.060038 0.193860 + 35 1 0 -0.751185 4.275124 -0.393762 + 36 1 0 0.120098 4.712593 1.069215 + 37 1 0 1.016610 4.318444 -0.406437 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4788286 0.3457670 0.2680269 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1534.3669432601 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1534.3642312008 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1534.3569312177 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45930 LenP2D= 93838. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.12D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999974 -0.003254 0.005174 -0.003739 Ang= -0.82 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20202075. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2561. + Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2593 2488. + Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2561. + Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2577 1585. + Error on total polarization charges = 0.04357 + SCF Done: E(RM062X) = -879.404912410 A.U. after 13 cycles + NFock= 13 Conv=0.56D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.58 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45930 LenP2D= 93838. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000445912 -0.000182259 -0.000442644 + 2 6 0.003295140 -0.000769807 0.000586194 + 3 6 -0.002105991 0.003206586 0.000410433 + 4 7 0.000439292 -0.001589695 0.000154764 + 5 6 -0.000801429 -0.000433311 -0.000063533 + 6 6 0.000060884 -0.000207071 -0.000002555 + 7 6 -0.000075623 0.000013796 -0.000216038 + 8 6 0.000385400 0.000348993 -0.000491778 + 9 1 -0.000326893 -0.000030529 -0.000131201 + 10 1 -0.000035771 -0.000000465 0.000023927 + 11 6 0.001428848 0.001356081 0.000805260 + 12 1 -0.000069428 -0.000027088 0.000039746 + 13 1 -0.000009737 0.000035934 -0.000042548 + 14 1 -0.000042739 -0.000010443 0.000006439 + 15 1 -0.000019727 0.000034000 -0.000056286 + 16 1 0.000006581 0.000008057 0.000016104 + 17 8 -0.000221029 -0.000006543 -0.000289870 + 18 8 -0.001507796 -0.001029659 0.000973989 + 19 1 0.002230528 -0.001015260 -0.002422250 + 20 8 -0.001171916 -0.006634252 0.000850572 + 21 7 -0.001130218 0.006710870 0.000754263 + 22 1 0.000025491 -0.000007913 -0.000034583 + 23 1 0.000024367 0.000064547 -0.000009146 + 24 1 0.000008465 0.000009390 -0.000023307 + 25 6 -0.000000849 0.000001959 -0.000265755 + 26 6 0.000139328 0.000068514 -0.000142593 + 27 6 0.000120064 -0.000258218 0.000170262 + 28 6 -0.000209527 0.000232368 0.000131819 + 29 6 0.000096662 0.000198814 0.000003013 + 30 6 0.000175623 -0.000109861 -0.000043590 + 31 1 -0.000070041 -0.000046161 -0.000054750 + 32 1 0.000011700 -0.000051944 -0.000004557 + 33 1 0.000044603 0.000032155 0.000098145 + 34 6 -0.000375964 -0.000191767 -0.000223769 + 35 1 0.000061581 0.000218758 -0.000000389 + 36 1 0.000068294 0.000076188 -0.000026132 + 37 1 -0.000002261 -0.000014763 -0.000037657 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006710870 RMS 0.001146916 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006742851 RMS 0.000835850 + Search for a saddle point. + Step number 8 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 4 5 6 7 8 + ITU= 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.16705 -0.00025 0.00187 0.00294 0.00747 + Eigenvalues --- 0.00892 0.00936 0.01668 0.01769 0.01827 + Eigenvalues --- 0.01882 0.01893 0.02109 0.02156 0.02297 + Eigenvalues --- 0.02336 0.02387 0.02479 0.02687 0.02803 + Eigenvalues --- 0.02862 0.02890 0.02969 0.03310 0.03904 + Eigenvalues --- 0.04059 0.04200 0.04255 0.04468 0.04873 + Eigenvalues --- 0.05119 0.05471 0.05573 0.05627 0.05692 + Eigenvalues --- 0.05915 0.06128 0.07047 0.07297 0.07855 + Eigenvalues --- 0.08880 0.08893 0.09609 0.10434 0.10781 + Eigenvalues --- 0.10855 0.11278 0.11941 0.12052 0.12315 + Eigenvalues --- 0.13116 0.13791 0.14318 0.14454 0.15185 + Eigenvalues --- 0.16190 0.17546 0.17726 0.17872 0.18898 + Eigenvalues --- 0.19196 0.19553 0.21172 0.21632 0.23199 + Eigenvalues --- 0.23218 0.24348 0.26378 0.27011 0.27462 + Eigenvalues --- 0.27911 0.30053 0.30752 0.31813 0.32082 + Eigenvalues --- 0.32449 0.32610 0.32930 0.33078 0.33347 + Eigenvalues --- 0.33494 0.33767 0.34087 0.34146 0.34631 + Eigenvalues --- 0.35270 0.35404 0.35557 0.35576 0.35740 + Eigenvalues --- 0.35777 0.35859 0.36579 0.40016 0.41094 + Eigenvalues --- 0.43354 0.45251 0.46422 0.50640 0.51411 + Eigenvalues --- 0.53240 0.58943 0.78416 0.96493 1.97629 + Eigenvectors required to have negative eigenvalues: + R23 R21 R2 R4 D11 + 1 0.43492 0.33880 0.27207 -0.26120 -0.24565 + D62 D4 R22 D12 A12 + 1 -0.21428 -0.17703 -0.15900 -0.15552 -0.14790 + RFO step: Lambda0=3.570094226D-04 Lambda=-8.82282588D-04. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.410 + Iteration 1 RMS(Cart)= 0.05369636 RMS(Int)= 0.00123159 + Iteration 2 RMS(Cart)= 0.00642127 RMS(Int)= 0.00003906 + Iteration 3 RMS(Cart)= 0.00001451 RMS(Int)= 0.00003876 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003876 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04847 0.00008 0.00000 -0.00037 -0.00037 2.04810 + R2 2.58812 -0.00245 0.00000 0.00738 0.00738 2.59550 + R3 2.81197 0.00015 0.00000 -0.00026 -0.00026 2.81171 + R4 2.52393 0.00224 0.00000 -0.00628 -0.00628 2.51765 + R5 2.04975 -0.00002 0.00000 -0.00014 -0.00014 2.04961 + R6 2.78014 -0.00045 0.00000 -0.00182 -0.00183 2.77831 + R7 2.78600 -0.00079 0.00000 -0.00049 -0.00046 2.78554 + R8 2.88511 -0.00016 0.00000 0.00234 0.00231 2.88742 + R9 2.06156 -0.00003 0.00000 -0.00064 -0.00064 2.06091 + R10 2.94140 -0.00010 0.00000 -0.00808 -0.00808 2.93332 + R11 2.88569 0.00027 0.00000 0.00051 0.00050 2.88619 + R12 2.05126 -0.00001 0.00000 0.00047 0.00047 2.05173 + R13 2.06160 -0.00002 0.00000 -0.00062 -0.00062 2.06098 + R14 2.87665 0.00035 0.00000 -0.00047 -0.00045 2.87620 + R15 2.05481 0.00001 0.00000 -0.00007 -0.00007 2.05474 + R16 2.06426 0.00003 0.00000 -0.00016 -0.00016 2.06410 + R17 2.05715 0.00033 0.00000 0.00004 0.00004 2.05720 + R18 2.06599 0.00002 0.00000 -0.00017 -0.00017 2.06582 + R19 2.31148 -0.00007 0.00000 -0.00168 -0.00168 2.30980 + R20 2.41062 0.00014 0.00000 0.00167 0.00167 2.41229 + R21 2.50910 -0.00097 0.00000 -0.06536 -0.06536 2.44374 + R22 2.19007 0.00205 0.00000 0.03802 0.03802 2.22808 + R23 2.33981 -0.00674 0.00000 0.00861 0.00861 2.34842 + R24 2.64789 -0.00041 0.00000 -0.00097 -0.00097 2.64692 + R25 2.04421 -0.00004 0.00000 0.00018 0.00018 2.04439 + R26 2.04402 -0.00007 0.00000 0.00013 0.00013 2.04415 + R27 2.04409 -0.00002 0.00000 -0.00006 -0.00006 2.04403 + R28 2.63669 0.00014 0.00000 0.00030 0.00031 2.63700 + R29 2.63345 0.00011 0.00000 0.00046 0.00046 2.63391 + R30 2.62760 0.00009 0.00000 -0.00095 -0.00095 2.62664 + R31 2.63045 0.00007 0.00000 0.00028 0.00028 2.63073 + R32 2.61444 -0.00028 0.00000 -0.00006 -0.00006 2.61438 + R33 2.04711 0.00000 0.00000 -0.00032 -0.00032 2.04678 + R34 2.61908 -0.00029 0.00000 0.00100 0.00100 2.62008 + R35 2.04273 -0.00005 0.00000 0.00006 0.00006 2.04279 + R36 2.06529 0.00001 0.00000 0.00003 0.00003 2.06533 + R37 2.06378 0.00003 0.00000 -0.00053 -0.00053 2.06324 + R38 2.05893 0.00002 0.00000 -0.00006 -0.00006 2.05887 + A1 2.07693 0.00007 0.00000 -0.00296 -0.00318 2.07375 + A2 2.05690 0.00006 0.00000 -0.00050 -0.00073 2.05617 + A3 2.13806 -0.00009 0.00000 -0.00199 -0.00221 2.13584 + A4 2.16284 0.00152 0.00000 -0.00687 -0.00690 2.15594 + A5 2.08942 -0.00072 0.00000 0.00102 0.00100 2.09042 + A6 2.01744 -0.00072 0.00000 0.00377 0.00375 2.02118 + A7 2.12649 -0.00087 0.00000 0.00192 0.00187 2.12837 + A8 2.14446 0.00054 0.00000 0.00323 0.00320 2.14766 + A9 1.94036 0.00023 0.00000 0.00287 0.00271 1.94306 + A10 1.80359 0.00012 0.00000 0.00388 0.00378 1.80737 + A11 1.90192 -0.00099 0.00000 0.00179 0.00182 1.90374 + A12 2.00556 0.00163 0.00000 0.00137 0.00141 2.00697 + A13 1.96257 0.00058 0.00000 -0.00437 -0.00435 1.95823 + A14 1.96338 -0.00139 0.00000 -0.00343 -0.00339 1.95998 + A15 1.83019 0.00008 0.00000 0.00061 0.00057 1.83076 + A16 1.78786 -0.00042 0.00000 0.00508 0.00493 1.79279 + A17 1.93939 0.00001 0.00000 -0.00311 -0.00305 1.93634 + A18 1.91811 0.00024 0.00000 0.00147 0.00148 1.91959 + A19 1.99096 0.00032 0.00000 -0.00115 -0.00110 1.98986 + A20 1.92060 -0.00011 0.00000 0.00229 0.00232 1.92292 + A21 1.90412 -0.00005 0.00000 -0.00394 -0.00396 1.90016 + A22 1.79358 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6.395684 7.058142 7.043323 5.414036 4.722022 + 30 C 5.326786 5.800343 6.349064 4.582338 3.416818 + 31 H 3.414252 4.485585 5.352990 4.340488 2.647978 + 32 H 5.832612 7.002845 6.737836 5.814055 5.100355 + 33 H 3.308881 4.743757 4.142568 5.272545 4.782616 + 34 C 5.681326 6.987707 6.142654 6.572334 6.264015 + 35 H 6.168717 7.670896 6.979583 7.163891 6.690776 + 36 H 6.514760 7.534491 6.473989 6.898674 6.847866 + 37 H 5.546595 7.038820 6.242068 7.028452 6.643734 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.256026 0.000000 + 18 O 4.757408 2.223687 0.000000 + 19 H 4.264381 3.390187 1.293174 0.000000 + 20 O 4.320110 5.256614 3.213470 2.068967 0.000000 + 21 N 4.129358 4.519799 2.471413 1.179052 1.242729 + 22 H 5.453204 8.437931 6.802114 5.598517 4.794583 + 23 H 5.757696 6.249377 5.322294 4.733367 5.624080 + 24 H 6.014704 8.129419 6.876635 5.928757 5.978173 + 25 C 4.123269 5.258549 3.451342 2.261007 2.280746 + 26 C 5.272443 7.230892 5.860668 4.869472 4.915539 + 27 C 4.549099 4.971132 3.528363 2.691950 3.522504 + 28 C 4.336473 6.552667 4.755145 3.508167 2.738425 + 29 C 4.916166 7.426857 5.811363 4.644155 4.121445 + 30 C 5.108175 6.089151 4.866576 4.067584 4.675225 + 31 H 4.842053 4.119170 2.868241 2.397866 3.827107 + 32 H 4.495603 7.014425 5.119045 3.835953 2.453928 + 33 H 3.649251 4.319611 3.295246 3.098198 2.886923 + 34 C 4.370325 6.831334 5.292559 4.474982 2.826113 + 35 H 5.069037 7.352499 5.572374 4.609831 2.661788 + 36 H 4.542941 7.640717 6.248359 5.444745 3.831150 + 37 H 4.913980 6.619759 5.183147 4.575400 3.156410 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.572463 0.000000 + 23 H 4.523231 4.284008 0.000000 + 24 H 5.246046 2.469951 2.474469 0.000000 + 25 C 1.400691 3.376813 3.379632 3.846648 0.000000 + 26 C 4.164512 2.145655 2.149241 1.081652 2.764996 + 27 C 2.387823 3.866713 2.137371 3.384110 1.395440 + 28 C 2.439441 2.138924 3.872950 3.387791 1.393806 + 29 C 3.690599 1.081846 3.391308 2.145412 2.394715 + 30 C 3.657165 3.390664 1.081719 2.147178 2.397646 + 31 H 2.587414 4.949636 2.483080 4.290537 2.145845 + 32 H 2.675805 2.483985 4.953731 4.290845 2.145641 + 33 H 3.325863 6.983981 7.285550 7.973749 4.449049 + 34 C 3.906785 6.008445 7.900215 7.758937 4.661340 + 35 H 3.852954 5.617455 7.831842 7.530541 4.516020 + 36 H 4.852371 6.332107 8.563328 8.209221 5.449996 + 37 H 4.237906 6.964418 8.500400 8.597110 5.232859 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405619 0.000000 + 28 C 2.409780 2.428559 0.000000 + 29 C 1.389960 2.784878 1.386486 0.000000 + 30 C 1.392122 1.383468 2.791240 2.410951 0.000000 + 31 H 3.396076 1.083112 3.401955 3.867791 2.155297 + 32 H 3.397201 3.402174 1.080999 2.156793 3.872035 + 33 H 6.948415 5.304766 5.069692 6.320205 6.509818 + 34 C 6.811609 5.946573 4.521647 5.729995 6.902919 + 35 H 6.596397 5.884331 4.211116 5.418098 6.791588 + 36 H 7.335570 6.719971 5.130861 6.200477 7.560364 + 37 H 7.605385 6.460023 5.315706 6.598550 7.544589 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.283707 0.000000 + 33 H 5.245186 4.828275 0.000000 + 34 C 6.346055 3.747276 2.732811 0.000000 + 35 H 6.371998 3.296082 3.514877 1.092923 0.000000 + 36 H 7.188950 4.307809 3.469858 1.091821 1.758934 + 37 H 6.702140 4.609000 2.393607 1.089505 1.768387 + 36 37 + 36 H 0.000000 + 37 H 1.771191 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.672905 2.220471 1.198792 + 2 6 0 0.139884 2.594778 0.587316 + 3 6 0 1.240001 1.797028 0.387851 + 4 7 0 1.268439 0.496919 0.677488 + 5 6 0 2.435606 -0.342976 0.371160 + 6 6 0 2.446530 -1.367945 1.504283 + 7 6 0 0.961801 -1.534692 1.821210 + 8 6 0 0.430575 -0.111530 1.726573 + 9 1 0 -0.627211 -0.060799 1.474359 + 10 1 0 3.331563 0.278828 0.369372 + 11 6 0 2.412106 -1.012960 -1.028854 + 12 1 0 2.937615 -2.284989 1.193366 + 13 1 0 2.972464 -0.961884 2.369133 + 14 1 0 0.774408 -1.972904 2.798514 + 15 1 0 0.483371 -2.160333 1.064411 + 16 1 0 0.588737 0.440470 2.656808 + 17 8 0 3.284831 -1.843760 -1.234101 + 18 8 0 1.553418 -0.608074 -1.882231 + 19 1 0 0.425844 -0.054096 -1.575663 + 20 8 0 -0.553233 1.747478 -1.299325 + 21 7 0 -0.576142 0.504971 -1.304314 + 22 1 0 -4.575420 0.354039 0.907113 + 23 1 0 -2.694352 -3.334168 -0.193542 + 24 1 0 -4.559067 -2.115751 0.884093 + 25 6 0 -1.671978 -0.159381 -0.738879 + 26 6 0 -3.747181 -1.566232 0.427098 + 27 6 0 -1.655241 -1.554552 -0.760611 + 28 6 0 -2.721224 0.538360 -0.143115 + 29 6 0 -3.755999 -0.176366 0.440624 + 30 6 0 -2.698129 -2.252564 -0.178246 + 31 1 0 -0.828166 -2.069184 -1.234143 + 32 1 0 -2.718210 1.619324 -0.151190 + 33 1 0 2.078352 2.170424 -0.190180 + 34 6 0 0.122538 4.035431 0.215772 + 35 1 0 -0.747668 4.248791 -0.410086 + 36 1 0 0.050484 4.673750 1.098626 + 37 1 0 1.018220 4.311236 -0.339842 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4860798 0.3420579 0.2675463 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1534.9118094831 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1534.9091006399 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1534.9018582219 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45941 LenP2D= 93881. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.09D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999952 -0.006649 0.007206 -0.000330 Ang= -1.12 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20031168. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 2565. + Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1370 340. + Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 2565. + Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2575 2572. + Error on total polarization charges = 0.04388 + SCF Done: E(RM062X) = -879.404902625 A.U. after 13 cycles + NFock= 13 Conv=0.47D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.54 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45941 LenP2D= 93881. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000624484 -0.000169438 -0.000841314 + 2 6 0.005520090 -0.001086511 0.001348580 + 3 6 -0.005058427 0.004718478 -0.000976717 + 4 7 0.000732694 -0.003618674 0.001508565 + 5 6 -0.001033079 0.000261805 0.000460812 + 6 6 0.000109254 -0.000374215 -0.000010768 + 7 6 -0.000144831 0.000081827 -0.000262307 + 8 6 0.000454054 0.000220156 -0.000550389 + 9 1 0.000216963 -0.000173930 0.000420378 + 10 1 -0.000048413 0.000078880 -0.000109749 + 11 6 0.001668129 0.002474515 0.000849091 + 12 1 -0.000009945 -0.000168076 0.000253755 + 13 1 -0.000129960 0.000239804 0.000008931 + 14 1 -0.000114943 -0.000143501 -0.000016138 + 15 1 0.000148109 0.000029029 -0.000079251 + 16 1 0.000035175 0.000014676 0.000105441 + 17 8 -0.000703588 -0.000471054 -0.000382464 + 18 8 -0.000842210 -0.002858975 -0.001684059 + 19 1 0.002875897 -0.000228372 -0.000733931 + 20 8 -0.001082707 -0.007901683 0.000834384 + 21 7 -0.000893983 0.008894989 0.001593532 + 22 1 0.000046167 -0.000003395 -0.000062032 + 23 1 0.000051323 0.000053210 0.000009464 + 24 1 -0.000005412 0.000001050 -0.000026452 + 25 6 -0.000616485 -0.000105839 -0.000644619 + 26 6 0.000292818 -0.000118759 -0.000239658 + 27 6 0.000183980 -0.000260708 0.000072105 + 28 6 -0.000813520 0.000333457 -0.000017908 + 29 6 0.000257109 0.000580867 -0.000070816 + 30 6 0.000110545 -0.000210551 -0.000022511 + 31 1 -0.000049762 -0.000091065 -0.000062217 + 32 1 -0.000057718 -0.000067231 0.000005172 + 33 1 0.000109029 -0.000001653 0.000066477 + 34 6 -0.000587656 -0.000491795 -0.000636171 + 35 1 0.000003763 0.000385918 -0.000002128 + 36 1 0.000048166 0.000141028 0.000012942 + 37 1 -0.000046142 0.000035735 -0.000118032 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008894989 RMS 0.001597743 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007994022 RMS 0.000891599 + Search for a saddle point. + Step number 9 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.16706 -0.00025 0.00187 0.00294 0.00746 + Eigenvalues --- 0.00893 0.00936 0.01668 0.01769 0.01827 + Eigenvalues --- 0.01882 0.01893 0.02109 0.02156 0.02297 + Eigenvalues --- 0.02336 0.02387 0.02479 0.02687 0.02803 + Eigenvalues --- 0.02862 0.02890 0.02969 0.03310 0.03904 + Eigenvalues --- 0.04059 0.04201 0.04255 0.04468 0.04872 + Eigenvalues --- 0.05119 0.05471 0.05573 0.05627 0.05692 + Eigenvalues --- 0.05915 0.06128 0.07047 0.07297 0.07856 + Eigenvalues --- 0.08880 0.08893 0.09609 0.10434 0.10793 + Eigenvalues --- 0.10856 0.11278 0.11941 0.12052 0.12315 + Eigenvalues --- 0.13115 0.13792 0.14318 0.14456 0.15197 + Eigenvalues --- 0.16208 0.17547 0.17740 0.17885 0.18898 + Eigenvalues --- 0.19197 0.19557 0.21175 0.21631 0.23203 + Eigenvalues --- 0.23220 0.24343 0.26374 0.27013 0.27465 + Eigenvalues --- 0.27913 0.30046 0.30751 0.31812 0.32083 + Eigenvalues --- 0.32449 0.32610 0.32930 0.33078 0.33347 + Eigenvalues --- 0.33494 0.33767 0.34088 0.34147 0.34631 + Eigenvalues --- 0.35270 0.35404 0.35557 0.35576 0.35740 + Eigenvalues --- 0.35777 0.35859 0.36579 0.40027 0.41094 + Eigenvalues --- 0.43359 0.45251 0.46422 0.50640 0.51411 + Eigenvalues --- 0.53241 0.58953 0.78416 0.96509 1.97528 + Eigenvectors required to have negative eigenvalues: + R23 R21 R2 R4 D11 + 1 0.43491 0.33877 0.27206 -0.26119 -0.24622 + D62 D4 R22 D12 A12 + 1 -0.21375 -0.17656 -0.15900 -0.15524 -0.14822 + RFO step: Lambda0=4.221899360D-04 Lambda=-1.10839068D-03. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.324 + Iteration 1 RMS(Cart)= 0.03531600 RMS(Int)= 0.00064087 + Iteration 2 RMS(Cart)= 0.00248941 RMS(Int)= 0.00002324 + Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00002322 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002322 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04810 -0.00005 0.00000 0.00004 0.00004 2.04814 + R2 2.59550 -0.00395 0.00000 -0.00373 -0.00373 2.59177 + R3 2.81171 0.00024 0.00000 -0.00004 -0.00004 2.81167 + R4 2.51765 0.00368 0.00000 0.00177 0.00177 2.51942 + R5 2.04961 0.00004 0.00000 0.00020 0.00020 2.04981 + R6 2.77831 -0.00044 0.00000 0.00157 0.00155 2.77986 + R7 2.78554 -0.00039 0.00000 0.00050 0.00052 2.78606 + R8 2.88742 0.00019 0.00000 -0.00069 -0.00072 2.88670 + R9 2.06091 0.00001 0.00000 0.00023 0.00023 2.06115 + R10 2.93332 0.00041 0.00000 0.00678 0.00678 2.94010 + R11 2.88619 -0.00023 0.00000 -0.00065 -0.00066 2.88554 + R12 2.05173 0.00007 0.00000 -0.00058 -0.00058 2.05115 + R13 2.06098 0.00001 0.00000 0.00055 0.00055 2.06153 + R14 2.87620 0.00005 0.00000 -0.00056 -0.00053 2.87567 + R15 2.05474 0.00005 0.00000 0.00004 0.00004 2.05478 + R16 2.06410 -0.00005 0.00000 0.00015 0.00015 2.06425 + R17 2.05720 -0.00030 0.00000 -0.00033 -0.00033 2.05686 + R18 2.06582 0.00010 0.00000 0.00016 0.00016 2.06598 + R19 2.30980 -0.00001 0.00000 0.00209 0.00209 2.31190 + R20 2.41229 0.00027 0.00000 -0.00281 -0.00281 2.40948 + R21 2.44374 0.00044 0.00000 0.07693 0.07693 2.52068 + R22 2.22808 0.00302 0.00000 -0.03228 -0.03228 2.19581 + R23 2.34842 -0.00799 0.00000 -0.00535 -0.00535 2.34307 + R24 2.64692 -0.00007 0.00000 0.00007 0.00007 2.64700 + R25 2.04439 -0.00006 0.00000 -0.00010 -0.00010 2.04429 + R26 2.04415 -0.00006 0.00000 -0.00009 -0.00009 2.04406 + R27 2.04403 -0.00001 0.00000 0.00004 0.00004 2.04406 + R28 2.63700 0.00021 0.00000 0.00004 0.00004 2.63704 + R29 2.63391 0.00039 0.00000 0.00003 0.00003 2.63395 + R30 2.62664 0.00037 0.00000 0.00064 0.00064 2.62728 + R31 2.63073 0.00003 0.00000 -0.00023 -0.00023 2.63050 + R32 2.61438 -0.00031 0.00000 -0.00004 -0.00004 2.61434 + R33 2.04678 0.00005 0.00000 0.00026 0.00026 2.04705 + R34 2.62008 -0.00058 0.00000 -0.00077 -0.00077 2.61931 + R35 2.04279 -0.00007 0.00000 -0.00013 -0.00013 2.04267 + R36 2.06533 0.00010 0.00000 -0.00021 -0.00021 2.06512 + R37 2.06324 0.00010 0.00000 0.00035 0.00035 2.06360 + R38 2.05887 0.00004 0.00000 0.00009 0.00009 2.05895 + A1 2.07375 0.00011 0.00000 0.00223 0.00220 2.07595 + A2 2.05617 -0.00007 0.00000 0.00007 0.00004 2.05622 + A3 2.13584 0.00008 0.00000 0.00018 0.00015 2.13599 + A4 2.15594 0.00268 0.00000 0.00487 0.00487 2.16081 + A5 2.09042 -0.00120 0.00000 -0.00098 -0.00099 2.08942 + A6 2.02118 -0.00137 0.00000 -0.00269 -0.00270 2.01849 + A7 2.12837 -0.00123 0.00000 0.00154 0.00158 2.12995 + A8 2.14766 0.00110 0.00000 0.00063 0.00067 2.14833 + A9 1.94306 0.00009 0.00000 -0.00168 -0.00176 1.94131 + A10 1.80737 -0.00010 0.00000 -0.00439 -0.00447 1.80290 + A11 1.90374 -0.00036 0.00000 -0.00183 -0.00180 1.90194 + A12 2.00697 0.00091 0.00000 0.00065 0.00067 2.00764 + A13 1.95823 0.00025 0.00000 0.00440 0.00442 1.96265 + A14 1.95998 -0.00027 0.00000 -0.00043 -0.00040 1.95959 + A15 1.83076 -0.00040 0.00000 0.00178 0.00175 1.83252 + A16 1.79279 -0.00004 0.00000 -0.00518 -0.00531 1.78748 + A17 1.93634 0.00008 0.00000 0.00283 0.00287 1.93921 + A18 1.91959 0.00003 0.00000 -0.00141 -0.00139 1.91820 + A19 1.98986 0.00008 0.00000 0.00124 0.00129 1.99116 + A20 1.92292 -0.00019 0.00000 -0.00196 -0.00195 1.92097 + A21 1.90016 0.00003 0.00000 0.00390 0.00388 1.90404 + A22 1.79703 -0.00024 0.00000 -0.00405 -0.00412 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3.424157 + 31 H 3.316096 4.479682 5.320698 4.327489 2.634779 + 32 H 5.842028 7.046143 6.755103 5.849251 5.133704 + 33 H 3.330286 4.739914 4.115669 5.274330 4.771248 + 34 C 5.700435 6.984805 6.102808 6.577164 6.268969 + 35 H 6.199499 7.680916 6.945766 7.166863 6.701697 + 36 H 6.526723 7.518639 6.420667 6.904900 6.855667 + 37 H 5.563158 7.034733 6.209819 7.034917 6.640173 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.227665 0.000000 + 18 O 4.776953 2.223291 0.000000 + 19 H 4.256922 3.405438 1.333885 0.000000 + 20 O 4.300426 5.280480 3.248656 2.053698 0.000000 + 21 N 4.115656 4.508322 2.495686 1.161971 1.239898 + 22 H 5.525146 8.376504 6.815506 5.583571 4.799561 + 23 H 5.768222 6.081710 5.288297 4.719408 5.624628 + 24 H 6.067210 8.006060 6.865397 5.913090 5.980670 + 25 C 4.131343 5.199273 3.457886 2.243161 2.283206 + 26 C 5.317048 7.118675 5.851955 4.853173 4.917857 + 27 C 4.547815 4.852904 3.507285 2.674946 3.522830 + 28 C 4.377423 6.509017 4.772306 3.492632 2.743044 + 29 C 4.972621 7.354576 5.819068 4.628317 4.125391 + 30 C 5.126606 5.952124 4.844384 4.052040 4.676451 + 31 H 4.818677 3.973078 2.826501 2.383320 3.825530 + 32 H 4.542246 7.003454 5.148803 3.822419 2.460365 + 33 H 3.649887 4.373844 3.287602 3.052968 2.856461 + 34 C 4.370370 6.870212 5.304179 4.437037 2.795178 + 35 H 5.062892 7.400969 5.601997 4.586237 2.648187 + 36 H 4.544533 7.669452 6.256966 5.409900 3.806304 + 37 H 4.920758 6.669814 5.174203 4.518459 3.109575 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570950 0.000000 + 23 H 4.523078 4.284514 0.000000 + 24 H 5.244555 2.469990 2.474438 0.000000 + 25 C 1.400731 3.375910 3.378927 3.844970 0.000000 + 26 C 4.162985 2.146016 2.149323 1.081671 2.763299 + 27 C 2.387899 3.867367 2.137187 3.383829 1.395461 + 28 C 2.438317 2.138491 3.873688 3.387438 1.393824 + 29 C 3.689076 1.081792 3.391993 2.145447 2.393623 + 30 C 3.656744 3.391187 1.081669 2.146923 2.396828 + 31 H 2.588145 4.950420 2.483400 4.290661 2.146375 + 32 H 2.674589 2.483748 4.954397 4.290613 2.146078 + 33 H 3.285144 7.014043 7.251151 7.975710 4.427241 + 34 C 3.880048 6.071280 7.904529 7.797425 4.662800 + 35 H 3.840498 5.658629 7.840242 7.557690 4.521739 + 36 H 4.833332 6.436259 8.589373 8.282703 5.467760 + 37 H 4.191314 7.006771 8.480467 8.613479 5.213114 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405379 0.000000 + 28 C 2.409623 2.429836 0.000000 + 29 C 1.390297 2.785591 1.386077 0.000000 + 30 C 1.392002 1.383449 2.792028 2.411650 0.000000 + 31 H 3.396188 1.083252 3.403237 3.868633 2.155707 + 32 H 3.397170 3.403316 1.080932 2.156538 3.872748 + 33 H 6.945767 5.265595 5.079805 6.334582 6.484358 + 34 C 6.843182 5.940300 4.555600 5.775096 6.912822 + 35 H 6.619613 5.886323 4.235397 5.448935 6.802884 + 36 H 7.398185 6.729722 5.190861 6.279445 7.593161 + 37 H 7.614601 6.430388 5.328596 6.622205 7.531056 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284818 0.000000 + 33 H 5.183504 4.855839 0.000000 + 34 C 6.321723 3.796865 2.729491 0.000000 + 35 H 6.363936 3.330332 3.521528 1.092813 0.000000 + 36 H 7.174702 4.384412 3.456704 1.092008 1.758441 + 37 H 6.653103 4.637841 2.391309 1.089551 1.768407 + 36 37 + 36 H 0.000000 + 37 H 1.771151 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.648442 2.249137 1.208512 + 2 6 0 0.154294 2.612985 0.577709 + 3 6 0 1.241037 1.806480 0.355056 + 4 7 0 1.276231 0.508724 0.658480 + 5 6 0 2.436096 -0.336798 0.336357 + 6 6 0 2.481399 -1.328352 1.497503 + 7 6 0 1.002787 -1.507811 1.833817 + 8 6 0 0.461190 -0.089391 1.731595 + 9 1 0 -0.601841 -0.045305 1.501955 + 10 1 0 3.328310 0.288692 0.287687 + 11 6 0 2.367989 -1.049123 -1.045157 + 12 1 0 2.984490 -2.245761 1.208715 + 13 1 0 3.006684 -0.884710 2.344470 + 14 1 0 0.827600 -1.940372 2.815916 + 15 1 0 0.523864 -2.143470 1.085611 + 16 1 0 0.637794 0.474574 2.651376 + 17 8 0 3.181923 -1.945271 -1.221639 + 18 8 0 1.538556 -0.616102 -1.911335 + 19 1 0 0.396487 -0.017343 -1.570137 + 20 8 0 -0.571945 1.768199 -1.267390 + 21 7 0 -0.586717 0.528430 -1.277530 + 22 1 0 -4.599977 0.314502 0.899983 + 23 1 0 -2.641639 -3.344349 -0.165277 + 24 1 0 -4.538179 -2.154689 0.888615 + 25 6 0 -1.672816 -0.154340 -0.715158 + 26 6 0 -3.731852 -1.592681 0.436955 + 27 6 0 -1.629900 -1.549043 -0.731694 + 28 6 0 -2.739644 0.527963 -0.132847 + 29 6 0 -3.766358 -0.202831 0.444221 + 30 6 0 -2.665282 -2.262984 -0.155323 + 31 1 0 -0.789682 -2.050471 -1.196495 + 32 1 0 -2.756197 1.608686 -0.146233 + 33 1 0 2.065989 2.170229 -0.248053 + 34 6 0 0.133881 4.048485 0.186956 + 35 1 0 -0.761707 4.263514 -0.401199 + 36 1 0 0.108522 4.699568 1.063272 + 37 1 0 1.006117 4.307522 -0.412397 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4821627 0.3452713 0.2676579 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1535.6491294874 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1535.6464208446 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1535.6391344372 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45933 LenP2D= 93879. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.09D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999984 0.003665 -0.004333 0.000101 Ang= 0.65 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20062188. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 825. + Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 878 586. + Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 825. + Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 917 114. + Error on total polarization charges = 0.04373 + SCF Done: E(RM062X) = -879.404917623 A.U. after 13 cycles + NFock= 13 Conv=0.48D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45933 LenP2D= 93879. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000362635 -0.000107677 -0.000347303 + 2 6 0.001701618 0.000006405 0.000605125 + 3 6 -0.000154025 0.000893011 0.000723395 + 4 7 0.000183960 0.000101988 -0.000089336 + 5 6 -0.000596934 -0.000494220 -0.000014212 + 6 6 0.000037862 -0.000004449 0.000018745 + 7 6 -0.000028833 -0.000016616 -0.000131665 + 8 6 0.000232876 0.000143797 -0.000178352 + 9 1 -0.000049161 -0.000093522 0.000021585 + 10 1 -0.000060924 0.000008400 -0.000006647 + 11 6 0.000866930 0.000736896 0.000016294 + 12 1 -0.000050388 -0.000006431 -0.000009273 + 13 1 -0.000002825 0.000010550 -0.000012270 + 14 1 0.000034950 0.000022227 0.000018276 + 15 1 -0.000012712 0.000007135 -0.000007869 + 16 1 -0.000040243 -0.000010027 -0.000011415 + 17 8 0.000151359 -0.000082717 -0.000109396 + 18 8 -0.001660145 0.000015031 0.001473679 + 19 1 0.000053530 -0.000244837 -0.001184619 + 20 8 -0.000720687 -0.002289432 0.000286192 + 21 7 0.000481655 0.001558159 -0.000361150 + 22 1 0.000010317 -0.000008304 -0.000023460 + 23 1 0.000006788 0.000032028 0.000000896 + 24 1 0.000007048 0.000005702 -0.000021371 + 25 6 0.000030426 -0.000125899 -0.000506715 + 26 6 0.000036963 0.000064593 -0.000041836 + 27 6 0.000028836 -0.000146699 0.000120081 + 28 6 -0.000057284 0.000115839 -0.000016728 + 29 6 0.000025371 0.000043622 0.000023387 + 30 6 0.000130744 -0.000045902 -0.000035755 + 31 1 -0.000056178 -0.000016568 -0.000023513 + 32 1 -0.000000519 -0.000020332 0.000004110 + 33 1 -0.000013550 0.000007369 0.000039338 + 34 6 -0.000208001 -0.000159447 -0.000242035 + 35 1 0.000021129 0.000103170 0.000046260 + 36 1 0.000056222 0.000013135 -0.000005685 + 37 1 -0.000023542 -0.000015979 -0.000016757 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002289432 RMS 0.000450704 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005004050 RMS 0.000789274 + Search for a saddle point. + Step number 10 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 7 8 9 + 10 + ITU= 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.15934 -0.00156 0.00008 0.00285 0.00727 + Eigenvalues --- 0.00838 0.00932 0.01668 0.01769 0.01831 + Eigenvalues --- 0.01882 0.01898 0.02108 0.02162 0.02301 + Eigenvalues --- 0.02327 0.02384 0.02478 0.02687 0.02861 + Eigenvalues --- 0.02889 0.02974 0.03063 0.03367 0.03907 + Eigenvalues --- 0.04067 0.04192 0.04261 0.04476 0.04889 + Eigenvalues --- 0.05133 0.05468 0.05570 0.05629 0.05685 + Eigenvalues --- 0.05916 0.06129 0.07046 0.07288 0.07903 + Eigenvalues --- 0.08800 0.08881 0.09615 0.10434 0.10790 + Eigenvalues --- 0.10855 0.11278 0.11941 0.12052 0.12315 + Eigenvalues --- 0.13119 0.13761 0.14312 0.14460 0.15207 + Eigenvalues --- 0.16232 0.17532 0.17770 0.17886 0.18897 + Eigenvalues --- 0.19213 0.19600 0.21180 0.21636 0.23198 + Eigenvalues --- 0.23202 0.24346 0.26370 0.27037 0.27463 + Eigenvalues --- 0.27897 0.30079 0.30759 0.31823 0.32080 + Eigenvalues --- 0.32450 0.32610 0.32931 0.33078 0.33350 + Eigenvalues --- 0.33495 0.33767 0.34087 0.34146 0.34624 + Eigenvalues --- 0.35270 0.35404 0.35557 0.35576 0.35741 + Eigenvalues --- 0.35777 0.35858 0.36580 0.40036 0.41094 + Eigenvalues --- 0.43356 0.45251 0.46422 0.50640 0.51414 + Eigenvalues --- 0.53242 0.58946 0.78420 0.96711 1.98181 + Eigenvectors required to have negative eigenvalues: + R23 R21 R2 R4 D11 + 1 -0.43686 -0.32159 -0.27385 0.26219 0.24716 + D62 D4 D12 R22 A12 + 1 0.20572 0.17681 0.17087 0.16397 0.15383 + RFO step: Lambda0=2.071255841D-04 Lambda=-1.56482160D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.03791594 RMS(Int)= 0.00072945 + Iteration 2 RMS(Cart)= 0.00300263 RMS(Int)= 0.00003922 + Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00003920 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003920 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04814 0.00006 0.00000 0.00017 0.00017 2.04830 + R2 2.59177 -0.00094 0.00000 0.00406 0.00406 2.59583 + R3 2.81167 -0.00000 0.00000 -0.00103 -0.00103 2.81065 + R4 2.51942 0.00057 0.00000 -0.00595 -0.00595 2.51347 + R5 2.04981 -0.00003 0.00000 -0.00018 -0.00018 2.04963 + R6 2.77986 -0.00046 0.00000 0.00000 -0.00003 2.77983 + R7 2.78606 -0.00032 0.00000 0.00053 0.00057 2.78662 + R8 2.88670 -0.00010 0.00000 -0.00358 -0.00364 2.88306 + R9 2.06115 -0.00005 0.00000 -0.00003 -0.00003 2.06112 + R10 2.94010 0.00062 0.00000 -0.00266 -0.00266 2.93744 + R11 2.88554 0.00002 0.00000 0.00015 0.00015 2.88569 + R12 2.05115 -0.00001 0.00000 -0.00046 -0.00046 2.05069 + R13 2.06153 -0.00001 0.00000 0.00038 0.00038 2.06191 + R14 2.87567 0.00023 0.00000 0.00155 0.00160 2.87727 + R15 2.05478 0.00000 0.00000 -0.00034 -0.00034 2.05444 + R16 2.06425 0.00001 0.00000 0.00015 0.00015 2.06440 + R17 2.05686 0.00003 0.00000 0.00042 0.00042 2.05729 + R18 2.06598 -0.00003 0.00000 -0.00037 -0.00037 2.06562 + R19 2.31190 0.00017 0.00000 0.00208 0.00208 2.31398 + R20 2.40948 0.00089 0.00000 -0.00424 -0.00424 2.40524 + R21 2.52068 -0.00110 0.00000 0.03252 0.03252 2.55320 + R22 2.19581 -0.00057 0.00000 -0.04213 -0.04213 2.15368 + R23 2.34307 -0.00236 0.00000 0.00186 0.00186 2.34493 + R24 2.64700 -0.00032 0.00000 -0.00383 -0.00383 2.64316 + R25 2.04429 -0.00002 0.00000 -0.00008 -0.00008 2.04421 + R26 2.04406 -0.00003 0.00000 -0.00016 -0.00016 2.04389 + R27 2.04406 -0.00002 0.00000 -0.00011 -0.00011 2.04396 + R28 2.63704 0.00009 0.00000 0.00057 0.00057 2.63761 + R29 2.63395 0.00003 0.00000 0.00011 0.00011 2.63405 + R30 2.62728 0.00001 0.00000 -0.00022 -0.00022 2.62706 + R31 2.63050 0.00004 0.00000 0.00014 0.00014 2.63064 + R32 2.61434 -0.00015 0.00000 -0.00056 -0.00056 2.61378 + R33 2.04705 -0.00002 0.00000 -0.00004 -0.00004 2.04701 + R34 2.61931 -0.00009 0.00000 -0.00017 -0.00017 2.61913 + R35 2.04267 -0.00002 0.00000 -0.00011 -0.00011 2.04256 + R36 2.06512 -0.00001 0.00000 -0.00123 -0.00123 2.06389 + R37 2.06360 0.00001 0.00000 0.00066 0.00066 2.06425 + R38 2.05895 -0.00001 0.00000 -0.00004 -0.00004 2.05892 + A1 2.07595 0.00011 0.00000 0.00129 0.00129 2.07724 + A2 2.05622 0.00002 0.00000 0.00115 0.00115 2.05737 + A3 2.13599 -0.00009 0.00000 -0.00158 -0.00158 2.13441 + A4 2.16081 0.00096 0.00000 -0.00185 -0.00185 2.15896 + A5 2.08942 -0.00046 0.00000 -0.00060 -0.00060 2.08882 + A6 2.01849 -0.00045 0.00000 0.00176 0.00175 2.02024 + A7 2.12995 -0.00098 0.00000 0.00502 0.00509 2.13504 + A8 2.14833 0.00068 0.00000 0.00267 0.00274 2.15107 + A9 1.94131 0.00018 0.00000 -0.00342 -0.00363 1.93767 + A10 1.80290 -0.00015 0.00000 -0.00302 -0.00322 1.79968 + A11 1.90194 -0.00096 0.00000 -0.00151 -0.00144 1.90050 + A12 2.00764 0.00225 0.00000 -0.01090 -0.01083 1.99681 + A13 1.96265 0.00052 0.00000 0.00887 0.00889 1.97154 + A14 1.95959 -0.00141 0.00000 0.00294 0.00297 1.96255 + A15 1.83252 -0.00020 0.00000 0.00377 0.00367 1.83619 + A16 1.78748 -0.00003 0.00000 -0.00974 -0.00999 1.77748 + A17 1.93921 -0.00021 0.00000 0.00462 0.00473 1.94394 + A18 1.91820 0.00021 0.00000 -0.00225 -0.00224 1.91595 + A19 1.99116 0.00031 0.00000 0.00321 0.00330 1.99446 + A20 1.92097 -0.00031 0.00000 -0.00139 -0.00138 1.91959 + A21 1.90404 0.00001 0.00000 0.00460 0.00456 1.90859 + A22 1.79291 -0.00034 0.00000 -0.00378 -0.00390 1.78902 + A23 1.98417 0.00001 0.00000 0.00675 0.00679 1.99096 + A24 1.91993 0.00018 0.00000 -0.00568 -0.00568 1.91424 + A25 1.95426 -0.00009 0.00000 0.00439 0.00444 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4.753843 + 34 C 5.701455 6.980681 6.057493 6.581575 6.260701 + 35 H 6.231850 7.699882 6.909009 7.163669 6.704196 + 36 H 6.505722 7.482752 6.340985 6.906956 6.847793 + 37 H 5.560092 7.036450 6.188186 7.048260 6.619851 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.198993 0.000000 + 18 O 4.745140 2.227024 0.000000 + 19 H 4.274862 3.432617 1.351094 0.000000 + 20 O 4.303421 5.292460 3.244874 2.039141 0.000000 + 21 N 4.134530 4.505510 2.489833 1.139679 1.240884 + 22 H 5.592702 8.333659 6.797223 5.557948 4.803284 + 23 H 5.815558 5.990408 5.262859 4.699889 5.627431 + 24 H 6.133855 7.932793 6.841764 5.888761 5.984181 + 25 C 4.171346 5.165616 3.440743 2.215939 2.286929 + 26 C 5.379966 7.052431 5.829175 4.828345 4.921393 + 27 C 4.587277 4.789904 3.484272 2.652156 3.526114 + 28 C 4.430089 6.479052 4.756550 3.466706 2.747050 + 29 C 5.036398 7.307878 5.799786 4.602375 4.129201 + 30 C 5.177862 5.875855 4.819988 4.029399 4.679511 + 31 H 4.845531 3.901274 2.803205 2.368169 3.828493 + 32 H 4.588876 6.989455 5.137177 3.798571 2.463971 + 33 H 3.649214 4.415103 3.286646 3.099860 2.896211 + 34 C 4.369574 6.884140 5.280377 4.430911 2.796968 + 35 H 5.045409 7.443258 5.619034 4.603119 2.675684 + 36 H 4.539318 7.659009 6.218278 5.404579 3.819298 + 37 H 4.939680 6.689311 5.129756 4.486058 3.074754 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.567852 0.000000 + 23 H 4.522173 4.284288 0.000000 + 24 H 5.242273 2.469891 2.474245 0.000000 + 25 C 1.398701 3.375786 3.378507 3.844623 0.000000 + 26 C 4.160746 2.145883 2.149222 1.081614 2.763009 + 27 C 2.387608 3.867692 2.136685 3.383750 1.395763 + 28 C 2.435268 2.138369 3.873452 3.387224 1.393881 + 29 C 3.686222 1.081748 3.391796 2.145329 2.393504 + 30 C 3.655341 3.391127 1.081582 2.146912 2.396430 + 31 H 2.589802 4.950725 2.482771 4.290429 2.146993 + 32 H 2.671175 2.483741 4.954115 4.290447 2.146064 + 33 H 3.328839 7.075879 7.286078 8.027029 4.475263 + 34 C 3.887668 6.132735 7.930873 7.845187 4.689733 + 35 H 3.867594 5.686810 7.866294 7.584743 4.551999 + 36 H 4.852617 6.558091 8.645173 8.379223 5.520666 + 37 H 4.164126 7.035470 8.474156 8.629100 5.204269 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405486 0.000000 + 28 C 2.409433 2.430354 0.000000 + 29 C 1.390179 2.785960 1.385985 0.000000 + 30 C 1.392077 1.383155 2.791879 2.411606 0.000000 + 31 H 3.396211 1.083229 3.403885 3.868983 2.155406 + 32 H 3.396991 3.403732 1.080876 2.156501 3.872549 + 33 H 6.996519 5.303049 5.137920 6.392414 6.525307 + 34 C 6.887247 5.961288 4.602363 5.827430 6.943224 + 35 H 6.647500 5.914199 4.267157 5.478205 6.830081 + 36 H 7.486556 6.773616 5.279859 6.382269 7.655765 + 37 H 7.625428 6.417255 5.338941 6.640369 7.528043 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285426 0.000000 + 33 H 5.209522 4.917943 0.000000 + 34 C 6.330868 3.852078 2.728880 0.000000 + 35 H 6.390318 3.364507 3.556763 1.092163 0.000000 + 36 H 7.197057 4.487021 3.414510 1.092355 1.758091 + 37 H 6.628878 4.655064 2.395400 1.089532 1.769253 + 36 37 + 36 H 0.000000 + 37 H 1.770617 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.567051 2.274462 1.204570 + 2 6 0 0.232750 2.622940 0.561331 + 3 6 0 1.306650 1.798958 0.327406 + 4 7 0 1.326374 0.506000 0.638797 + 5 6 0 2.457986 -0.368768 0.295071 + 6 6 0 2.527444 -1.326763 1.480408 + 7 6 0 1.051237 -1.498808 1.831206 + 8 6 0 0.519782 -0.075751 1.727592 + 9 1 0 -0.546707 -0.022126 1.515636 + 10 1 0 3.355856 0.241089 0.187705 + 11 6 0 2.305890 -1.112787 -1.061227 + 12 1 0 3.033215 -2.249275 1.214362 + 13 1 0 3.054670 -0.851287 2.308957 + 14 1 0 0.876273 -1.932675 2.812568 + 15 1 0 0.566017 -2.128442 1.081847 + 16 1 0 0.719438 0.492450 2.639789 + 17 8 0 3.055554 -2.064830 -1.237376 + 18 8 0 1.476317 -0.643488 -1.904784 + 19 1 0 0.321813 -0.018337 -1.585781 + 20 8 0 -0.582007 1.779383 -1.255013 + 21 7 0 -0.621051 0.539218 -1.271125 + 22 1 0 -4.609832 0.367260 0.948184 + 23 1 0 -2.697814 -3.312189 -0.129297 + 24 1 0 -4.572371 -2.102335 0.940366 + 25 6 0 -1.704701 -0.133184 -0.696716 + 26 6 0 -3.765131 -1.548981 0.479873 + 27 6 0 -1.674999 -1.528561 -0.710629 + 28 6 0 -2.758189 0.560709 -0.103775 + 29 6 0 -3.785925 -0.158967 0.485105 + 30 6 0 -2.711045 -2.230714 -0.121809 + 31 1 0 -0.845271 -2.039385 -1.183909 + 32 1 0 -2.763631 1.641476 -0.118064 + 33 1 0 2.125148 2.146657 -0.293527 + 34 6 0 0.226548 4.054277 0.157123 + 35 1 0 -0.708730 4.295187 -0.352816 + 36 1 0 0.300256 4.713953 1.024669 + 37 1 0 1.052763 4.276877 -0.517338 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4799782 0.3443259 0.2657895 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.3568514108 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.3541452146 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.3467809015 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45909 LenP2D= 93735. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.17D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999921 0.003901 -0.008282 0.008608 Ang= 1.44 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20217648. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2573. + Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2587 2565. + Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2573. + Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2588 2586. + Error on total polarization charges = 0.04335 + SCF Done: E(RM062X) = -879.404610591 A.U. after 12 cycles + NFock= 12 Conv=0.94D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.62 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45909 LenP2D= 93735. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000194293 0.000068094 0.000151472 + 2 6 0.000622354 -0.000956440 -0.000501510 + 3 6 -0.002916346 0.001463490 -0.001328251 + 4 7 0.000276934 -0.001979619 0.000992194 + 5 6 -0.000120474 0.000953561 0.000432540 + 6 6 -0.000353504 0.000326569 0.000151832 + 7 6 -0.000141561 0.000124929 -0.000410192 + 8 6 0.000328677 -0.000129350 -0.000166184 + 9 1 -0.000138119 -0.000131252 -0.000424238 + 10 1 0.000197466 -0.000087381 0.000259109 + 11 6 -0.000057837 0.000661012 0.000229046 + 12 1 -0.000205744 -0.000052750 -0.000221593 + 13 1 0.000232956 -0.000386180 0.000078866 + 14 1 0.000201313 0.000294459 0.000176909 + 15 1 -0.000293810 -0.000327136 0.000235141 + 16 1 -0.000334879 0.000092948 0.000208785 + 17 8 -0.000120053 0.000349348 -0.000568934 + 18 8 0.001115150 -0.003011638 -0.002198698 + 19 1 0.001428479 0.000744303 0.000863483 + 20 8 0.000378320 -0.002069715 0.000337914 + 21 7 -0.000516628 0.003614149 0.000919196 + 22 1 0.000019350 0.000009465 0.000000562 + 23 1 0.000006287 -0.000020290 -0.000013422 + 24 1 -0.000000385 -0.000005063 0.000017238 + 25 6 -0.000071039 0.000140130 0.000649023 + 26 6 0.000090107 -0.000097008 -0.000128590 + 27 6 0.000225516 -0.000114489 -0.000034959 + 28 6 -0.000054751 0.000063856 0.000337449 + 29 6 0.000073360 0.000207646 -0.000044906 + 30 6 -0.000074244 -0.000077998 0.000098420 + 31 1 0.000017478 -0.000015215 -0.000010475 + 32 1 0.000006182 0.000066569 -0.000000913 + 33 1 0.000077921 -0.000038954 -0.000009062 + 34 6 -0.000019726 0.000049304 0.000150248 + 35 1 0.000002377 0.000091897 -0.000197922 + 36 1 -0.000097823 0.000106136 -0.000030543 + 37 1 0.000022405 0.000072612 0.000000963 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003614149 RMS 0.000740987 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.013347930 RMS 0.001602802 + Search for a saddle point. + Step number 11 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.15934 -0.00156 0.00008 0.00285 0.00727 + Eigenvalues --- 0.00838 0.00932 0.01668 0.01769 0.01831 + Eigenvalues --- 0.01882 0.01898 0.02108 0.02162 0.02301 + Eigenvalues --- 0.02327 0.02384 0.02478 0.02687 0.02861 + Eigenvalues --- 0.02889 0.02974 0.03063 0.03367 0.03907 + Eigenvalues --- 0.04067 0.04192 0.04261 0.04477 0.04890 + Eigenvalues --- 0.05132 0.05468 0.05570 0.05629 0.05685 + Eigenvalues --- 0.05915 0.06128 0.07046 0.07288 0.07904 + Eigenvalues --- 0.08801 0.08880 0.09615 0.10434 0.10788 + Eigenvalues --- 0.10855 0.11278 0.11941 0.12052 0.12315 + Eigenvalues --- 0.13119 0.13762 0.14313 0.14460 0.15216 + Eigenvalues --- 0.16238 0.17532 0.17776 0.17891 0.18897 + Eigenvalues --- 0.19213 0.19604 0.21198 0.21636 0.23190 + Eigenvalues --- 0.23213 0.24355 0.26377 0.27057 0.27456 + Eigenvalues --- 0.27902 0.30088 0.30761 0.31824 0.32080 + Eigenvalues --- 0.32450 0.32610 0.32932 0.33078 0.33350 + Eigenvalues --- 0.33496 0.33767 0.34088 0.34146 0.34626 + Eigenvalues --- 0.35270 0.35404 0.35557 0.35576 0.35741 + Eigenvalues --- 0.35778 0.35858 0.36581 0.40045 0.41094 + Eigenvalues --- 0.43359 0.45251 0.46422 0.50640 0.51414 + Eigenvalues --- 0.53243 0.58958 0.78420 0.96755 1.98180 + Eigenvectors required to have negative eigenvalues: + R23 R21 R2 R4 D11 + 1 0.43687 0.32160 0.27386 -0.26220 -0.24747 + D62 D4 D12 R22 A12 + 1 -0.20641 -0.17673 -0.17070 -0.16397 -0.15341 + RFO step: Lambda0=1.957520399D-04 Lambda=-2.90702426D-03. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.430 + Iteration 1 RMS(Cart)= 0.05379871 RMS(Int)= 0.00109914 + Iteration 2 RMS(Cart)= 0.00682379 RMS(Int)= 0.00005609 + Iteration 3 RMS(Cart)= 0.00001874 RMS(Int)= 0.00005571 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005571 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04830 -0.00006 0.00000 -0.00031 -0.00031 2.04800 + R2 2.59583 -0.00099 0.00000 -0.00161 -0.00161 2.59423 + R3 2.81065 0.00032 0.00000 0.00094 0.00094 2.81159 + R4 2.51347 0.00117 0.00000 0.00246 0.00246 2.51594 + R5 2.04963 0.00005 0.00000 0.00023 0.00023 2.04986 + R6 2.77983 0.00059 0.00000 -0.00092 -0.00095 2.77888 + R7 2.78662 -0.00006 0.00000 -0.00059 -0.00052 2.78610 + R8 2.88306 -0.00001 0.00000 0.00459 0.00451 2.88757 + R9 2.06112 0.00008 0.00000 -0.00026 -0.00026 2.06086 + R10 2.93744 -0.00109 0.00000 0.00468 0.00468 2.94212 + R11 2.88569 0.00017 0.00000 -0.00037 -0.00039 2.88530 + R12 2.05069 0.00003 0.00000 0.00055 0.00055 2.05124 + R13 2.06191 0.00003 0.00000 -0.00048 -0.00048 2.06143 + R14 2.87727 -0.00041 0.00000 -0.00201 -0.00194 2.87533 + R15 2.05444 0.00003 0.00000 0.00043 0.00043 2.05487 + R16 2.06440 0.00019 0.00000 -0.00000 -0.00000 2.06440 + R17 2.05729 0.00017 0.00000 -0.00071 -0.00071 2.05658 + R18 2.06562 0.00012 0.00000 0.00010 0.00010 2.06571 + R19 2.31398 -0.00026 0.00000 -0.00172 -0.00172 2.31226 + R20 2.40524 -0.00248 0.00000 0.00284 0.00284 2.40809 + R21 2.55320 0.00095 0.00000 -0.02264 -0.02264 2.53056 + R22 2.15368 0.00159 0.00000 0.04458 0.04458 2.19826 + R23 2.34493 -0.00202 0.00000 0.00111 0.00111 2.34605 + R24 2.64316 0.00016 0.00000 0.00319 0.00319 2.64635 + R25 2.04421 -0.00001 0.00000 0.00014 0.00014 2.04434 + R26 2.04389 0.00002 0.00000 0.00023 0.00023 2.04413 + R27 2.04396 0.00001 0.00000 0.00008 0.00008 2.04404 + R28 2.63761 0.00012 0.00000 0.00005 0.00005 2.63766 + R29 2.63405 0.00013 0.00000 0.00033 0.00033 2.63438 + R30 2.62706 0.00019 0.00000 -0.00009 -0.00009 2.62697 + R31 2.63064 0.00000 0.00000 -0.00001 -0.00001 2.63063 + R32 2.61378 0.00004 0.00000 0.00051 0.00051 2.61430 + R33 2.04701 0.00002 0.00000 -0.00006 -0.00006 2.04694 + R34 2.61913 -0.00017 0.00000 0.00047 0.00047 2.61961 + R35 2.04256 0.00007 0.00000 0.00016 0.00016 2.04272 + R36 2.06389 0.00010 0.00000 0.00104 0.00104 2.06493 + R37 2.06425 0.00002 0.00000 -0.00075 -0.00075 2.06350 + R38 2.05892 0.00003 0.00000 0.00006 0.00006 2.05898 + A1 2.07724 -0.00008 0.00000 -0.00160 -0.00166 2.07558 + A2 2.05737 -0.00006 0.00000 -0.00185 -0.00192 2.05545 + A3 2.13441 0.00014 0.00000 0.00017 0.00011 2.13452 + A4 2.15896 0.00018 0.00000 0.00150 0.00150 2.16046 + A5 2.08882 -0.00004 0.00000 -0.00010 -0.00010 2.08872 + A6 2.02024 -0.00016 0.00000 -0.00171 -0.00171 2.01853 + A7 2.13504 0.00095 0.00000 -0.00471 -0.00461 2.13042 + A8 2.15107 -0.00050 0.00000 0.00104 0.00115 2.15221 + A9 1.93767 -0.00024 0.00000 0.00544 0.00521 1.94288 + A10 1.79968 0.00053 0.00000 0.00374 0.00348 1.80315 + A11 1.90050 0.00135 0.00000 0.00081 0.00089 1.90139 + A12 1.99681 -0.00396 0.00000 0.01491 0.01502 2.01184 + A13 1.97154 -0.00064 0.00000 -0.00941 -0.00939 1.96215 + A14 1.96255 0.00202 0.00000 -0.00583 -0.00580 1.95675 + A15 1.83619 0.00058 0.00000 -0.00403 -0.00418 1.83201 + A16 1.77748 -0.00036 0.00000 0.01236 0.01200 1.78948 + A17 1.94394 0.00049 0.00000 -0.00640 -0.00624 1.93770 + A18 1.91595 -0.00021 0.00000 0.00342 0.00342 1.91937 + A19 1.99446 -0.00052 0.00000 -0.00489 -0.00476 1.98969 + A20 1.91959 0.00071 0.00000 0.00236 0.00238 1.92198 + A21 1.90859 -0.00012 0.00000 -0.00546 -0.00552 1.90308 + A22 1.78902 0.00076 0.00000 0.00641 0.00623 1.79525 + A23 1.99096 -0.00015 0.00000 -0.00913 -0.00906 1.98190 + A24 1.91424 -0.00023 0.00000 0.00740 0.00738 1.92162 + A25 1.95870 0.00007 0.00000 -0.00632 -0.00623 1.95247 + A26 1.91449 -0.00058 0.00000 0.00380 0.00375 1.91824 + A27 1.89410 0.00011 0.00000 -0.00121 -0.00121 1.89289 + 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7.167669 6.698389 + 36 H 6.511168 7.519208 6.440707 6.907814 6.853221 + 37 H 5.545439 7.037244 6.236395 7.038647 6.636612 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.240619 0.000000 + 18 O 4.777232 2.222115 0.000000 + 19 H 4.248651 3.417096 1.339113 0.000000 + 20 O 4.285609 5.283569 3.260066 2.056624 0.000000 + 21 N 4.103431 4.523686 2.502299 1.163267 1.241474 + 22 H 5.475383 8.404262 6.816890 5.583759 4.796397 + 23 H 5.727365 6.134029 5.284022 4.720469 5.625034 + 24 H 6.014464 8.048661 6.863893 5.914250 5.979682 + 25 C 4.103649 5.226458 3.459973 2.243513 2.282518 + 26 C 5.267815 7.158920 5.851257 4.854427 4.917067 + 27 C 4.517170 4.894906 3.506421 2.676537 3.523864 + 28 C 4.340319 6.532535 4.775220 3.492981 2.740757 + 29 C 4.925024 7.385054 5.820164 4.628860 4.123264 + 30 C 5.084696 5.998086 4.842064 4.053213 4.676488 + 31 H 4.798355 4.022361 2.824654 2.385886 3.828252 + 32 H 4.511523 7.019307 5.154121 3.823042 2.457385 + 33 H 3.656732 4.351785 3.299138 3.050734 2.846753 + 34 C 4.381133 6.851453 5.301386 4.417957 2.760201 + 35 H 5.070190 7.391329 5.605746 4.574430 2.624916 + 36 H 4.553266 7.646213 6.251434 5.389818 3.772429 + 37 H 4.935558 6.640646 5.168080 4.494885 3.071825 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570930 0.000000 + 23 H 4.523786 4.284325 0.000000 + 24 H 5.245570 2.470190 2.474665 0.000000 + 25 C 1.400388 3.376531 3.379450 3.846377 0.000000 + 26 C 4.164019 2.145902 2.149335 1.081659 2.764718 + 27 C 2.388801 3.867089 2.137024 3.384164 1.395790 + 28 C 2.438268 2.138475 3.873233 3.387726 1.394055 + 29 C 3.689417 1.081820 3.391556 2.145510 2.394476 + 30 C 3.657500 3.390837 1.081706 2.147149 2.397523 + 31 H 2.589555 4.950093 2.482725 4.290650 2.146494 + 32 H 2.674676 2.483056 4.953978 4.290524 2.146258 + 33 H 3.280710 6.995719 7.241638 7.960251 4.417903 + 34 C 3.854579 6.034982 7.877471 7.765160 4.633297 + 35 H 3.821587 5.625167 7.815290 7.527723 4.496648 + 36 H 4.808566 6.397585 8.561838 8.248934 5.438855 + 37 H 4.162222 6.972002 8.453034 8.581980 5.182252 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405706 0.000000 + 28 C 2.409813 2.429369 0.000000 + 29 C 1.390134 2.785282 1.386235 0.000000 + 30 C 1.392071 1.383426 2.791535 2.411116 0.000000 + 31 H 3.396240 1.083195 3.402909 3.868277 2.155399 + 32 H 3.397068 3.403130 1.080962 2.156321 3.872294 + 33 H 6.931580 5.258701 5.065898 6.318559 6.473755 + 34 C 6.811277 5.914338 4.520991 5.740475 6.884163 + 35 H 6.590347 5.863554 4.204733 5.417409 6.776814 + 36 H 7.365159 6.703803 5.155987 6.243455 7.564035 + 37 H 7.583264 6.403204 5.294644 6.588641 7.502119 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284933 0.000000 + 33 H 5.182138 4.841928 0.000000 + 34 C 6.300860 3.759782 2.728982 0.000000 + 35 H 6.345838 3.297000 3.530171 1.092716 0.000000 + 36 H 7.153904 4.346872 3.445554 1.091959 1.758705 + 37 H 6.630343 4.602354 2.391274 1.089565 1.768382 + 36 37 + 36 H 0.000000 + 37 H 1.771139 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.698259 2.219959 1.201377 + 2 6 0 0.106787 2.596754 0.581339 + 3 6 0 1.213284 1.809716 0.379272 + 4 7 0 1.263454 0.512751 0.675798 + 5 6 0 2.435398 -0.316226 0.356767 + 6 6 0 2.470329 -1.330600 1.499010 + 7 6 0 0.989206 -1.525025 1.814752 + 8 6 0 0.435103 -0.110857 1.723953 + 9 1 0 -0.623376 -0.077213 1.473201 + 10 1 0 3.322477 0.317803 0.336211 + 11 6 0 2.401655 -1.005848 -1.038663 + 12 1 0 2.980415 -2.239856 1.196840 + 13 1 0 2.984862 -0.903589 2.360925 + 14 1 0 0.807573 -1.969326 2.790471 + 15 1 0 0.523124 -2.156642 1.054987 + 16 1 0 0.585712 0.441871 2.654941 + 17 8 0 3.252868 -1.865635 -1.221369 + 18 8 0 1.560484 -0.598079 -1.904694 + 19 1 0 0.410780 -0.000265 -1.567019 + 20 8 0 -0.574495 1.776705 -1.248722 + 21 7 0 -0.580486 0.535594 -1.278168 + 22 1 0 -4.595164 0.273558 0.891418 + 23 1 0 -2.607192 -3.361894 -0.198031 + 24 1 0 -4.514206 -2.195142 0.863078 + 25 6 0 -1.662504 -0.160220 -0.724844 + 26 6 0 -3.712083 -1.623557 0.416004 + 27 6 0 -1.609446 -1.554758 -0.750875 + 28 6 0 -2.735722 0.508744 -0.138261 + 29 6 0 -3.757211 -0.234258 0.432840 + 30 6 0 -2.639572 -2.280818 -0.180310 + 31 1 0 -0.765416 -2.046666 -1.218797 + 32 1 0 -2.761489 1.589384 -0.143863 + 33 1 0 2.042659 2.189693 -0.207594 + 34 6 0 0.073662 4.034640 0.200530 + 35 1 0 -0.822180 4.244422 -0.388949 + 36 1 0 0.039619 4.679452 1.081117 + 37 1 0 0.945121 4.305977 -0.394524 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4851517 0.3454168 0.2682344 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1537.2702253259 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1537.2675164120 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1537.2602590087 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45954 LenP2D= 93970. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.05D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999803 -0.007962 0.011592 -0.014007 Ang= -2.27 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20155392. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2588. + Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2046 753. + Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 104. + Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 915 114. + Error on total polarization charges = 0.04381 + SCF Done: E(RM062X) = -879.404874763 A.U. after 13 cycles + NFock= 13 Conv=0.43D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.55 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45954 LenP2D= 93970. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000186854 -0.000088525 -0.000167674 + 2 6 0.000235579 0.000661723 0.000363163 + 3 6 0.001415106 -0.000504814 0.000777037 + 4 7 -0.000009303 0.001095249 -0.000421267 + 5 6 -0.000313978 -0.000907700 -0.000305335 + 6 6 0.000179407 -0.000077437 -0.000038340 + 7 6 -0.000002197 -0.000120217 0.000081287 + 8 6 -0.000072956 0.000127714 0.000052733 + 9 1 0.000197539 0.000075291 0.000321673 + 10 1 -0.000111186 -0.000029650 -0.000037120 + 11 6 0.000806814 0.000589046 -0.000303113 + 12 1 0.000028189 0.000007341 0.000087359 + 13 1 -0.000063396 0.000112000 -0.000040052 + 14 1 -0.000059442 -0.000072021 -0.000047369 + 15 1 0.000188486 0.000111657 0.000029933 + 16 1 0.000143369 -0.000085000 -0.000092087 + 17 8 0.000338647 -0.000215993 0.000217572 + 18 8 -0.001878921 0.000952280 0.002061687 + 19 1 -0.001471428 0.000242011 -0.000686028 + 20 8 -0.000314453 0.000601409 0.000211099 + 21 7 0.001179135 -0.002259178 -0.000863756 + 22 1 -0.000006324 -0.000004046 -0.000018165 + 23 1 0.000003951 0.000030897 0.000001117 + 24 1 -0.000000960 0.000003598 -0.000023369 + 25 6 -0.000007722 -0.000194353 -0.000912963 + 26 6 -0.000029832 0.000077501 0.000070599 + 27 6 -0.000212694 -0.000002532 -0.000026709 + 28 6 -0.000076949 0.000062415 -0.000219394 + 29 6 -0.000021219 -0.000070704 0.000025111 + 30 6 0.000134509 0.000009184 -0.000095893 + 31 1 -0.000005988 -0.000002577 -0.000011919 + 32 1 -0.000034489 -0.000065157 -0.000014046 + 33 1 -0.000025210 0.000031672 0.000017107 + 34 6 -0.000008624 0.000013732 -0.000105090 + 35 1 0.000012629 -0.000027623 0.000092153 + 36 1 0.000056163 -0.000037888 0.000012767 + 37 1 -0.000005397 -0.000039305 0.000007290 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002259178 RMS 0.000500487 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.010947435 RMS 0.001327627 + Search for a saddle point. + Step number 12 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + 12 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.15238 -0.02200 0.00229 0.00445 0.00645 + Eigenvalues --- 0.00836 0.00934 0.01668 0.01765 0.01811 + Eigenvalues --- 0.01881 0.01894 0.02099 0.02161 0.02277 + Eigenvalues --- 0.02321 0.02385 0.02465 0.02685 0.02861 + Eigenvalues --- 0.02889 0.02965 0.03140 0.03395 0.03909 + Eigenvalues --- 0.04071 0.04204 0.04282 0.04479 0.04903 + Eigenvalues --- 0.05363 0.05472 0.05576 0.05649 0.05692 + Eigenvalues --- 0.05919 0.06182 0.07046 0.07278 0.07943 + Eigenvalues --- 0.08687 0.08882 0.09640 0.10433 0.10794 + Eigenvalues --- 0.10855 0.11279 0.11945 0.12052 0.12315 + Eigenvalues --- 0.13121 0.13814 0.14313 0.14473 0.15236 + Eigenvalues --- 0.16546 0.17529 0.17867 0.17970 0.18897 + Eigenvalues --- 0.19287 0.19909 0.21205 0.21667 0.23203 + Eigenvalues --- 0.23250 0.24354 0.26364 0.27141 0.27469 + Eigenvalues --- 0.27926 0.30144 0.30762 0.31845 0.32087 + Eigenvalues --- 0.32451 0.32610 0.32933 0.33079 0.33357 + Eigenvalues --- 0.33500 0.33767 0.34097 0.34145 0.34644 + Eigenvalues --- 0.35268 0.35404 0.35560 0.35576 0.35742 + Eigenvalues --- 0.35778 0.35858 0.36583 0.40048 0.41094 + Eigenvalues --- 0.43357 0.45251 0.46423 0.50640 0.51422 + Eigenvalues --- 0.53243 0.58949 0.78434 0.97511 1.99480 + Eigenvectors required to have negative eigenvalues: + R23 R21 R2 R4 D11 + 1 -0.43357 -0.28214 -0.27207 0.25934 0.22943 + D12 A65 D4 A12 R22 + 1 0.18718 0.17549 0.16797 0.16785 0.16260 + RFO step: Lambda0=1.896156254D-04 Lambda=-2.22021411D-02. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.969 + Iteration 1 RMS(Cart)= 0.08514673 RMS(Int)= 0.00087048 + Iteration 2 RMS(Cart)= 0.00393823 RMS(Int)= 0.00005071 + Iteration 3 RMS(Cart)= 0.00000936 RMS(Int)= 0.00005066 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005066 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04800 0.00005 0.00000 -0.00058 -0.00058 2.04742 + R2 2.59423 0.00030 0.00000 0.01461 0.01461 2.60884 + R3 2.81159 -0.00009 0.00000 -0.00139 -0.00139 2.81020 + R4 2.51594 -0.00016 0.00000 -0.01349 -0.01349 2.50245 + R5 2.04986 -0.00002 0.00000 -0.00001 -0.00001 2.04985 + R6 2.77888 -0.00052 0.00000 -0.00158 -0.00153 2.77735 + R7 2.78610 -0.00002 0.00000 0.00047 0.00052 2.78662 + R8 2.88757 0.00001 0.00000 -0.00212 -0.00213 2.88544 + R9 2.06086 -0.00010 0.00000 -0.00061 -0.00061 2.06025 + R10 2.94212 0.00084 0.00000 -0.00709 -0.00709 2.93503 + R11 2.88530 -0.00007 0.00000 0.00174 0.00167 2.88697 + R12 2.05124 -0.00002 0.00000 -0.00019 -0.00019 2.05104 + R13 2.06143 -0.00003 0.00000 -0.00038 -0.00038 2.06105 + R14 2.87533 0.00037 0.00000 0.00175 0.00174 2.87707 + R15 2.05487 -0.00001 0.00000 -0.00032 -0.00032 2.05456 + R16 2.06440 -0.00018 0.00000 -0.00168 -0.00168 2.06272 + R17 2.05658 -0.00023 0.00000 -0.00099 -0.00099 2.05559 + R18 2.06571 -0.00008 0.00000 -0.00083 -0.00083 2.06489 + R19 2.31226 0.00033 0.00000 0.00331 0.00331 2.31556 + R20 2.40809 0.00192 0.00000 -0.00514 -0.00514 2.40294 + R21 2.53056 -0.00097 0.00000 0.04143 0.04143 2.57198 + R22 2.19826 -0.00205 0.00000 -0.03843 -0.03843 2.15982 + R23 2.34605 0.00056 0.00000 0.01707 0.01707 2.36311 + R24 2.64635 -0.00030 0.00000 -0.00598 -0.00598 2.64037 + R25 2.04434 -0.00001 0.00000 0.00004 0.00004 2.04438 + R26 2.04413 -0.00003 0.00000 -0.00010 -0.00010 2.04403 + R27 2.04404 -0.00001 0.00000 -0.00015 -0.00015 2.04389 + R28 2.63766 -0.00003 0.00000 0.00122 0.00122 2.63888 + R29 2.63438 0.00000 0.00000 0.00107 0.00107 2.63545 + R30 2.62697 -0.00007 0.00000 -0.00045 -0.00045 2.62652 + R31 2.63063 0.00004 0.00000 0.00008 0.00008 2.63071 + R32 2.61430 -0.00013 0.00000 -0.00095 -0.00095 2.61335 + R33 2.04694 0.00000 0.00000 -0.00015 -0.00015 2.04679 + R34 2.61961 0.00004 0.00000 0.00010 0.00010 2.61970 + R35 2.04272 -0.00007 0.00000 -0.00048 -0.00048 2.04224 + R36 2.06493 -0.00006 0.00000 -0.00085 -0.00085 2.06408 + R37 2.06350 -0.00001 0.00000 -0.00016 -0.00016 2.06334 + R38 2.05898 -0.00002 0.00000 -0.00021 -0.00021 2.05877 + A1 2.07558 0.00005 0.00000 -0.00052 -0.00066 2.07492 + A2 2.05545 0.00006 0.00000 0.00115 0.00101 2.05646 + A3 2.13452 -0.00010 0.00000 -0.00611 -0.00625 2.12826 + A4 2.16046 0.00060 0.00000 -0.00061 -0.00063 2.15983 + A5 2.08872 -0.00032 0.00000 -0.00336 -0.00338 2.08534 + A6 2.01853 -0.00024 0.00000 0.00238 0.00236 2.02089 + A7 2.13042 -0.00119 0.00000 0.00195 0.00161 2.13203 + A8 2.15221 0.00081 0.00000 0.01121 0.01097 2.16318 + A9 1.94288 0.00020 0.00000 -0.00056 -0.00068 1.94220 + A10 1.80315 -0.00036 0.00000 0.00232 0.00238 1.80553 + A11 1.90139 -0.00118 0.00000 -0.00579 -0.00582 1.89557 + A12 2.01184 0.00316 0.00000 -0.00623 -0.00628 2.00556 + A13 1.96215 0.00053 0.00000 0.00262 0.00257 1.96472 + A14 1.95675 -0.00146 0.00000 0.00757 0.00759 1.96434 + A15 1.83201 -0.00063 0.00000 -0.00074 -0.00078 1.83123 + A16 1.78948 0.00026 0.00000 -0.00302 -0.00302 1.78645 + A17 1.93770 -0.00037 0.00000 0.00225 0.00226 1.93996 + A18 1.91937 0.00019 0.00000 -0.00054 -0.00055 1.91883 + A19 1.98969 0.00043 0.00000 -0.00124 -0.00124 1.98846 + A20 1.92198 -0.00057 0.00000 0.00135 0.00134 1.92332 + A21 1.90308 0.00007 0.00000 0.00102 0.00102 1.90410 + A22 1.79525 -0.00061 0.00000 0.00108 0.00107 1.79632 + A23 1.98190 0.00008 0.00000 0.00088 0.00088 1.98278 + A24 1.92162 0.00024 0.00000 -0.00238 -0.00237 1.91925 + A25 1.95247 -0.00009 0.00000 -0.00011 -0.00010 1.95237 + A26 1.91824 0.00051 0.00000 -0.00021 -0.00022 1.91802 + A27 1.89289 -0.00011 0.00000 0.00065 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7.176529 6.683062 + 36 H 6.457834 7.515869 6.456818 6.923990 6.839069 + 37 H 5.487842 7.037374 6.266480 7.050530 6.611129 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.242414 0.000000 + 18 O 4.744871 2.225790 0.000000 + 19 H 4.273370 3.472403 1.361034 0.000000 + 20 O 4.307868 5.307143 3.266901 2.041661 0.000000 + 21 N 4.180857 4.568069 2.503944 1.142928 1.250506 + 22 H 5.783513 8.498817 6.812619 5.566387 4.807569 + 23 H 5.978959 6.231546 5.263309 4.711316 5.634496 + 24 H 6.338076 8.155529 6.852155 5.901797 5.992599 + 25 C 4.284111 5.295971 3.452454 2.224015 2.292243 + 26 C 5.572418 7.259998 5.840588 4.841422 4.930019 + 27 C 4.715402 4.977956 3.491415 2.665300 3.533726 + 28 C 4.577708 6.610786 4.772968 3.474941 2.753147 + 29 C 5.220715 7.477533 5.814040 4.612111 4.135504 + 30 C 5.344686 6.094399 4.825913 4.041873 4.687047 + 31 H 4.940491 4.096780 2.803828 2.380973 3.835897 + 32 H 4.718002 7.090306 5.159067 3.806704 2.470571 + 33 H 3.671280 4.305517 3.274484 3.075363 2.897817 + 34 C 4.413522 6.802397 5.243504 4.369687 2.728721 + 35 H 5.099311 7.357082 5.562630 4.525561 2.591979 + 36 H 4.580450 7.589056 6.187685 5.343717 3.739970 + 37 H 4.969825 6.574072 5.103175 4.441188 3.045398 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569809 0.000000 + 23 H 4.521213 4.283653 0.000000 + 24 H 5.245290 2.470679 2.475241 0.000000 + 25 C 1.397222 3.377324 3.380073 3.849198 0.000000 + 26 C 4.163815 2.145585 2.149240 1.081578 2.767621 + 27 C 2.387159 3.865799 2.136017 3.384438 1.396437 + 28 C 2.437658 2.137974 3.872164 3.388446 1.394620 + 29 C 3.688504 1.081841 3.390368 2.145838 2.395790 + 30 C 3.655615 3.389740 1.081651 2.147595 2.398738 + 31 H 2.587916 4.948719 2.481101 4.290541 2.146235 + 32 H 2.676491 2.480533 4.952648 4.289870 2.146918 + 33 H 3.349756 7.169272 7.346975 8.115718 4.525746 + 34 C 3.855549 6.208249 7.958529 7.908799 4.694646 + 35 H 3.812380 5.745389 7.864164 7.622993 4.530778 + 36 H 4.815790 6.629157 8.680874 8.447695 5.520703 + 37 H 4.153142 7.111790 8.502779 8.691829 5.221605 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405988 0.000000 + 28 C 2.410420 2.428373 0.000000 + 29 C 1.389895 2.783974 1.386287 0.000000 + 30 C 1.392111 1.382925 2.790521 2.409694 0.000000 + 31 H 3.396197 1.083116 3.401925 3.866892 2.154710 + 32 H 3.396553 3.402711 1.080706 2.155135 3.871026 + 33 H 7.079696 5.352945 5.212977 6.478704 6.591135 + 34 C 6.941075 5.969089 4.643175 5.887786 6.973517 + 35 H 6.675456 5.893374 4.285848 5.516973 6.831557 + 36 H 7.542488 6.783544 5.310308 6.438608 7.690476 + 37 H 7.680652 6.432418 5.388748 6.703556 7.561281 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284879 0.000000 + 33 H 5.239504 4.996439 0.000000 + 34 C 6.320085 3.900653 2.727170 0.000000 + 35 H 6.351122 3.396935 3.545946 1.092265 0.000000 + 36 H 7.191379 4.515900 3.422154 1.091873 1.759134 + 37 H 6.625248 4.715691 2.388324 1.089454 1.769052 + 36 37 + 36 H 0.000000 + 37 H 1.771220 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.467935 2.293356 1.229942 + 2 6 0 0.307536 2.603914 0.539978 + 3 6 0 1.377522 1.760817 0.315925 + 4 7 0 1.392915 0.483214 0.663919 + 5 6 0 2.491854 -0.416982 0.287044 + 6 6 0 2.546142 -1.414119 1.442131 + 7 6 0 1.078139 -1.520408 1.851519 + 8 6 0 0.596988 -0.078196 1.771083 + 9 1 0 -0.471032 0.012707 1.585837 + 10 1 0 3.406576 0.169370 0.197074 + 11 6 0 2.324794 -1.111609 -1.092037 + 12 1 0 2.984453 -2.355554 1.126534 + 13 1 0 3.136708 -1.002447 2.261458 + 14 1 0 0.932133 -1.941195 2.843324 + 15 1 0 0.533914 -2.134249 1.131459 + 16 1 0 0.838298 0.477637 2.680365 + 17 8 0 3.138426 -1.996856 -1.328276 + 18 8 0 1.414635 -0.701144 -1.879472 + 19 1 0 0.287001 -0.025224 -1.527353 + 20 8 0 -0.576098 1.790410 -1.171107 + 21 7 0 -0.656619 0.543601 -1.223536 + 22 1 0 -4.678370 0.445178 0.944179 + 23 1 0 -2.851401 -3.265936 -0.169151 + 24 1 0 -4.706360 -2.024972 0.901342 + 25 6 0 -1.764468 -0.105171 -0.672179 + 26 6 0 -3.879679 -1.486100 0.458593 + 27 6 0 -1.775878 -1.501083 -0.708701 + 28 6 0 -2.809673 0.605026 -0.082151 + 29 6 0 -3.862905 -0.096535 0.483805 + 30 6 0 -2.836678 -2.184697 -0.143142 + 31 1 0 -0.955637 -2.026648 -1.182122 + 32 1 0 -2.790998 1.685571 -0.081636 + 33 1 0 2.183201 2.082260 -0.335380 + 34 6 0 0.323150 4.026775 0.107932 + 35 1 0 -0.608238 4.267697 -0.409286 + 36 1 0 0.403866 4.701498 0.962579 + 37 1 0 1.152978 4.224169 -0.569808 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4852633 0.3315266 0.2592834 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1525.6161197292 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1525.6134238902 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1525.6059891334 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45761 LenP2D= 93317. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.33D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999611 0.005298 -0.015808 0.022369 Ang= 3.20 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20640387. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 1259. + Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2599 2557. + Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1259. + Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2607 2504. + Error on total polarization charges = 0.04340 + SCF Done: E(RM062X) = -879.404273854 A.U. after 13 cycles + NFock= 13 Conv=0.55D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.67 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45761 LenP2D= 93317. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000187113 0.000120282 0.000308208 + 2 6 -0.001400635 -0.001603005 -0.000441198 + 3 6 -0.003645039 0.000000623 -0.001699264 + 4 7 0.000835727 -0.001288574 0.001033841 + 5 6 0.001116156 0.002200295 -0.000397343 + 6 6 -0.000905281 0.000089382 0.000001504 + 7 6 0.000145497 0.000178112 0.000260575 + 8 6 -0.000429066 -0.000403362 -0.000961581 + 9 1 -0.001194745 0.000084910 -0.001051950 + 10 1 0.000446309 -0.000222363 0.000296013 + 11 6 -0.001569596 -0.002034632 -0.000213100 + 12 1 0.000110371 0.000011400 -0.000066336 + 13 1 -0.000002731 -0.000022003 0.000097043 + 14 1 -0.000049257 -0.000038733 0.000007314 + 15 1 -0.000408208 -0.000093733 -0.000272504 + 16 1 -0.000060776 0.000213489 0.000107072 + 17 8 0.000052569 0.000514027 -0.000733055 + 18 8 0.002124272 -0.000703267 -0.000339748 + 19 1 -0.003053513 0.000435629 0.000602324 + 20 8 0.001027869 -0.001090418 -0.000765893 + 21 7 0.004409192 0.003676256 0.001397752 + 22 1 0.000012050 0.000022540 0.000002264 + 23 1 -0.000004288 -0.000034975 -0.000009162 + 24 1 -0.000011885 0.000006835 0.000024849 + 25 6 0.001252696 -0.000174781 0.002487455 + 26 6 0.000039817 -0.000146998 -0.000222943 + 27 6 0.000683858 -0.000177374 0.000139195 + 28 6 0.000312633 0.000052030 0.000453716 + 29 6 0.000066643 0.000147783 -0.000177071 + 30 6 -0.000363071 -0.000073983 0.000103748 + 31 1 0.000056436 -0.000045690 0.000050100 + 32 1 0.000215897 0.000202630 0.000116359 + 33 1 0.000080685 -0.000028216 -0.000052598 + 34 6 0.000004303 -0.000049099 0.000014733 + 35 1 -0.000035017 0.000106026 -0.000068440 + 36 1 0.000015858 0.000085598 0.000011440 + 37 1 -0.000062844 0.000083356 -0.000043317 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004409192 RMS 0.000974457 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.032136606 RMS 0.004242187 + Search for a saddle point. + Step number 13 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.15239 -0.02200 0.00229 0.00445 0.00645 + Eigenvalues --- 0.00836 0.00934 0.01668 0.01765 0.01811 + Eigenvalues --- 0.01881 0.01894 0.02099 0.02161 0.02277 + Eigenvalues --- 0.02321 0.02385 0.02465 0.02685 0.02861 + Eigenvalues --- 0.02889 0.02966 0.03139 0.03395 0.03909 + Eigenvalues --- 0.04071 0.04204 0.04282 0.04479 0.04903 + Eigenvalues --- 0.05363 0.05472 0.05576 0.05649 0.05693 + Eigenvalues --- 0.05919 0.06182 0.07046 0.07278 0.07944 + Eigenvalues --- 0.08689 0.08882 0.09640 0.10433 0.10797 + Eigenvalues --- 0.10855 0.11279 0.11945 0.12052 0.12315 + Eigenvalues --- 0.13120 0.13815 0.14313 0.14474 0.15255 + Eigenvalues --- 0.16574 0.17529 0.17899 0.17971 0.18897 + Eigenvalues --- 0.19289 0.19921 0.21224 0.21673 0.23205 + Eigenvalues --- 0.23255 0.24360 0.26368 0.27148 0.27473 + Eigenvalues --- 0.27930 0.30148 0.30762 0.31843 0.32088 + Eigenvalues --- 0.32452 0.32610 0.32933 0.33079 0.33357 + Eigenvalues --- 0.33500 0.33767 0.34097 0.34145 0.34645 + Eigenvalues --- 0.35268 0.35404 0.35560 0.35576 0.35742 + Eigenvalues --- 0.35778 0.35858 0.36584 0.40063 0.41094 + Eigenvalues --- 0.43361 0.45251 0.46423 0.50640 0.51424 + Eigenvalues --- 0.53244 0.58972 0.78435 0.97633 1.99564 + Eigenvectors required to have negative eigenvalues: + R23 R21 R2 R4 D11 + 1 0.43357 0.28213 0.27206 -0.25933 -0.23020 + D12 A65 A12 D4 R22 + 1 -0.18678 -0.17597 -0.16820 -0.16752 -0.16262 + RFO step: Lambda0=2.342290726D-03 Lambda=-2.34064726D-02. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.632 + Iteration 1 RMS(Cart)= 0.09163424 RMS(Int)= 0.00075090 + Iteration 2 RMS(Cart)= 0.00217383 RMS(Int)= 0.00004937 + Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00004936 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004936 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04742 0.00005 0.00000 0.00085 0.00085 2.04827 + R2 2.60884 0.00007 0.00000 -0.01939 -0.01939 2.58944 + R3 2.81020 0.00024 0.00000 0.00183 0.00183 2.81203 + R4 2.50245 -0.00080 0.00000 0.01588 0.01588 2.51833 + R5 2.04985 0.00009 0.00000 0.00024 0.00024 2.05008 + R6 2.77735 0.00204 0.00000 0.00124 0.00126 2.77861 + R7 2.78662 -0.00044 0.00000 -0.00317 -0.00314 2.78348 + R8 2.88544 -0.00018 0.00000 0.00481 0.00480 2.89024 + R9 2.06025 0.00024 0.00000 0.00032 0.00032 2.06058 + R10 2.93503 -0.00379 0.00000 0.00592 0.00592 2.94095 + R11 2.88697 0.00045 0.00000 -0.00166 -0.00171 2.88526 + R12 2.05104 0.00004 0.00000 0.00019 0.00019 2.05123 + R13 2.06105 0.00006 0.00000 0.00044 0.00044 2.06148 + R14 2.87707 -0.00088 0.00000 -0.00215 -0.00214 2.87494 + R15 2.05456 0.00003 0.00000 0.00041 0.00041 2.05497 + R16 2.06272 0.00045 0.00000 0.00191 0.00191 2.06463 + R17 2.05559 0.00130 0.00000 0.00191 0.00191 2.05750 + R18 2.06489 0.00018 0.00000 0.00131 0.00131 2.06620 + R19 2.31556 -0.00020 0.00000 -0.00290 -0.00290 2.31267 + R20 2.40294 -0.00647 0.00000 0.00465 0.00465 2.40760 + R21 2.57198 -0.00085 0.00000 -0.05069 -0.05069 2.52129 + R22 2.15982 -0.00359 0.00000 0.02884 0.02884 2.18867 + R23 2.36311 -0.00097 0.00000 -0.02466 -0.02466 2.33845 + R24 2.64037 -0.00036 0.00000 0.00561 0.00561 2.64598 + R25 2.04438 0.00000 0.00000 -0.00014 -0.00014 2.04425 + R26 2.04403 0.00004 0.00000 -0.00002 -0.00002 2.04400 + R27 2.04389 0.00002 0.00000 0.00019 0.00019 2.04408 + R28 2.63888 0.00022 0.00000 -0.00106 -0.00106 2.63782 + R29 2.63545 -0.00018 0.00000 -0.00091 -0.00091 2.63454 + R30 2.62652 0.00023 0.00000 0.00099 0.00099 2.62751 + R31 2.63071 -0.00002 0.00000 -0.00015 -0.00015 2.63056 + R32 2.61335 0.00026 0.00000 0.00096 0.00096 2.61432 + R33 2.04679 0.00004 0.00000 0.00013 0.00013 2.04692 + R34 2.61970 -0.00016 0.00000 -0.00078 -0.00078 2.61892 + R35 2.04224 0.00021 0.00000 0.00056 0.00056 2.04280 + R36 2.06408 0.00009 0.00000 0.00072 0.00072 2.06480 + R37 2.06334 0.00006 0.00000 0.00060 0.00060 2.06394 + R38 2.05877 -0.00001 0.00000 0.00028 0.00028 2.05904 + A1 2.07492 -0.00010 0.00000 0.00215 0.00195 2.07687 + A2 2.05646 -0.00009 0.00000 -0.00150 -0.00172 2.05474 + A3 2.12826 0.00017 0.00000 0.00697 0.00676 2.13502 + A4 2.15983 -0.00269 0.00000 0.00308 0.00304 2.16287 + A5 2.08534 0.00130 0.00000 0.00374 0.00370 2.08905 + A6 2.02089 0.00124 0.00000 -0.00390 -0.00395 2.01694 + A7 2.13203 0.00469 0.00000 0.00195 0.00178 2.13381 + A8 2.16318 -0.00352 0.00000 -0.01273 -0.01279 2.15039 + A9 1.94220 -0.00064 0.00000 0.00332 0.00325 1.94545 + A10 1.80553 0.00124 0.00000 -0.00552 -0.00546 1.80007 + A11 1.89557 0.00350 0.00000 0.00693 0.00685 1.90243 + A12 2.00556 -0.00997 0.00000 0.01190 0.01179 2.01734 + A13 1.96472 -0.00163 0.00000 -0.00386 -0.00388 1.96084 + A14 1.96434 0.00420 0.00000 -0.01464 -0.01457 1.94977 + A15 1.83123 0.00242 0.00000 0.00568 0.00555 1.83678 + A16 1.78645 -0.00100 0.00000 0.00324 0.00323 1.78968 + A17 1.93996 0.00125 0.00000 -0.00218 -0.00218 1.93778 + A18 1.91883 -0.00063 0.00000 0.00071 0.00070 1.91953 + A19 1.98846 -0.00133 0.00000 0.00090 0.00092 1.98938 + A20 1.92332 0.00192 0.00000 -0.00130 -0.00131 1.92201 + A21 1.90410 -0.00021 0.00000 -0.00115 -0.00115 1.90295 + A22 1.79632 0.00197 0.00000 -0.00192 -0.00192 1.79440 + A23 1.98278 -0.00017 0.00000 -0.00079 -0.00079 1.98199 + A24 1.91925 -0.00088 0.00000 0.00243 0.00243 1.92168 + A25 1.95237 0.00031 0.00000 0.00052 0.00052 1.95289 + A26 1.91802 -0.00164 0.00000 0.00075 0.00075 1.91877 + A27 1.89354 0.00036 0.00000 -0.00089 -0.00089 1.89265 + A28 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7.515405 6.437750 6.910525 6.851201 + 37 H 5.547145 7.043307 6.251783 7.042848 6.627907 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.245859 0.000000 + 18 O 4.769802 2.222663 0.000000 + 19 H 4.250602 3.421598 1.334208 0.000000 + 20 O 4.291876 5.276464 3.251193 2.054465 0.000000 + 21 N 4.096498 4.523374 2.492167 1.158192 1.237454 + 22 H 5.479282 8.421093 6.804717 5.576277 4.796450 + 23 H 5.700711 6.154404 5.268063 4.709036 5.622405 + 24 H 6.001763 8.070115 6.848421 5.903133 5.977299 + 25 C 4.091779 5.233971 3.446221 2.234102 2.280663 + 26 C 5.254541 7.177459 5.835624 4.843214 4.914538 + 27 C 4.494469 4.906127 3.489119 2.663993 3.520982 + 28 C 4.339162 6.543002 4.763307 3.485846 2.740030 + 29 C 4.921904 7.400882 5.806873 4.620129 4.122106 + 30 C 5.062666 6.015718 4.825730 4.041486 4.673938 + 31 H 4.770944 4.030684 2.805841 2.373034 3.824664 + 32 H 4.519378 7.026003 5.143925 3.818052 2.457615 + 33 H 3.662300 4.347324 3.314971 3.070827 2.850825 + 34 C 4.384307 6.851901 5.317645 4.442364 2.786805 + 35 H 5.065694 7.406785 5.636026 4.610067 2.663144 + 36 H 4.558788 7.637865 6.262830 5.413982 3.805335 + 37 H 4.946900 6.633638 5.177981 4.508321 3.076636 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569774 0.000000 + 23 H 4.523623 4.284696 0.000000 + 24 H 5.243760 2.469902 2.474294 0.000000 + 25 C 1.400193 3.375997 3.379076 3.844657 0.000000 + 26 C 4.162174 2.146122 2.149342 1.081680 2.762977 + 27 C 2.388551 3.867921 2.137155 3.383754 1.395875 + 28 C 2.437228 2.138355 3.874058 3.387185 1.394137 + 29 C 3.687990 1.081769 3.392332 2.145415 2.393622 + 30 C 3.656870 3.391516 1.081641 2.146834 2.396891 + 31 H 2.589788 4.950902 2.483408 4.290547 2.146889 + 32 H 2.673114 2.483824 4.954834 4.290541 2.146397 + 33 H 3.281981 6.997382 7.240553 7.959877 4.417888 + 34 C 3.869937 6.041813 7.883240 7.769330 4.644883 + 35 H 3.848949 5.619887 7.826434 7.527439 4.514469 + 36 H 4.828611 6.427620 8.575200 8.268949 5.460188 + 37 H 4.161903 6.967259 8.449338 8.576395 5.179851 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405372 0.000000 + 28 C 2.409453 2.430650 0.000000 + 29 C 1.390418 2.786170 1.385872 0.000000 + 30 C 1.392032 1.383436 2.792428 2.412089 0.000000 + 31 H 3.396151 1.083183 3.404041 3.869139 2.155680 + 32 H 3.397180 3.404127 1.081005 2.156510 3.873214 + 33 H 6.930914 5.257214 5.066525 6.319055 6.472785 + 34 C 6.816663 5.923038 4.531263 5.747432 6.890793 + 35 H 6.593351 5.880526 4.212018 5.417856 6.787377 + 36 H 7.385459 6.719250 5.183895 6.269488 7.580282 + 37 H 7.577964 6.400250 5.290482 6.583575 7.498234 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285640 0.000000 + 33 H 5.179964 4.842738 0.000000 + 34 C 6.309554 3.772279 2.727019 0.000000 + 35 H 6.367088 3.301972 3.538559 1.092646 0.000000 + 36 H 7.165057 4.381971 3.432641 1.092190 1.758329 + 37 H 6.628112 4.597922 2.391362 1.089600 1.768162 + 36 37 + 36 H 0.000000 + 37 H 1.770879 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.689733 2.232393 1.208922 + 2 6 0 0.116568 2.604698 0.587552 + 3 6 0 1.215889 1.813161 0.381119 + 4 7 0 1.264430 0.515261 0.679502 + 5 6 0 2.432334 -0.319807 0.362210 + 6 6 0 2.449626 -1.340441 1.501167 + 7 6 0 0.964456 -1.525275 1.803282 + 8 6 0 0.423464 -0.105982 1.717011 + 9 1 0 -0.633446 -0.060276 1.459521 + 10 1 0 3.324791 0.306639 0.353275 + 11 6 0 2.404716 -1.012401 -1.031193 + 12 1 0 2.955295 -2.252283 1.199370 + 13 1 0 2.959941 -0.921390 2.369508 + 14 1 0 0.771095 -1.974568 2.774508 + 15 1 0 0.499757 -2.148417 1.035538 + 16 1 0 0.573101 0.438753 2.653153 + 17 8 0 3.270371 -1.857486 -1.216093 + 18 8 0 1.552521 -0.620301 -1.893291 + 19 1 0 0.406339 -0.019061 -1.569431 + 20 8 0 -0.565154 1.765673 -1.266523 + 21 7 0 -0.572152 0.528301 -1.278981 + 22 1 0 -4.602757 0.290407 0.861220 + 23 1 0 -2.606339 -3.357399 -0.171471 + 24 1 0 -4.521627 -2.178161 0.859646 + 25 6 0 -1.656904 -0.161961 -0.724550 + 26 6 0 -3.715300 -1.611670 0.413601 + 27 6 0 -1.602894 -1.556747 -0.735545 + 28 6 0 -2.734423 0.514504 -0.154493 + 29 6 0 -3.760695 -0.221995 0.415574 + 30 6 0 -2.638154 -2.276241 -0.165931 + 31 1 0 -0.755471 -2.053527 -1.192019 + 32 1 0 -2.759159 1.595078 -0.172397 + 33 1 0 2.046790 2.189927 -0.205880 + 34 6 0 0.087284 4.041903 0.202962 + 35 1 0 -0.818789 4.259640 -0.367562 + 36 1 0 0.078280 4.689647 1.082294 + 37 1 0 0.948275 4.304100 -0.411183 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4855089 0.3459975 0.2682621 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1537.7833285527 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1537.7806210825 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1537.7733687419 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45975 LenP2D= 94019. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.02D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999619 -0.004266 0.017132 -0.021227 Ang= -3.16 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20000172. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 1185. + Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1271 465. + Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 117. + Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2582 2580. + Error on total polarization charges = 0.04378 + SCF Done: E(RM062X) = -879.404880297 A.U. after 13 cycles + NFock= 13 Conv=0.50D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.55 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45975 LenP2D= 94019. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000375737 -0.000197988 -0.000497709 + 2 6 0.000683827 0.001312548 0.001087452 + 3 6 0.002064219 -0.000329613 0.000404030 + 4 7 -0.001087834 0.000350133 -0.001542214 + 5 6 -0.000431173 -0.001567764 0.001251369 + 6 6 0.000413199 0.000013022 -0.000079306 + 7 6 0.000012531 -0.000201282 0.000161539 + 8 6 0.000230180 0.000161715 0.000597136 + 9 1 0.000670699 -0.000026783 0.000625192 + 10 1 -0.000122443 -0.000042366 -0.000279225 + 11 6 0.001327903 0.001797891 -0.000468657 + 12 1 0.000103662 -0.000003887 0.000123620 + 13 1 -0.000088052 0.000094553 -0.000039371 + 14 1 -0.000036323 -0.000079783 -0.000058380 + 15 1 0.000367645 0.000117978 0.000187102 + 16 1 0.000012255 -0.000064963 -0.000062975 + 17 8 -0.000134999 -0.000064255 0.000358049 + 18 8 -0.001277159 -0.000454779 0.000631004 + 19 1 0.000846518 0.000350559 -0.000355392 + 20 8 -0.000175072 0.001547481 0.000274213 + 21 7 -0.001505301 -0.002615314 -0.000753385 + 22 1 -0.000011720 -0.000013937 0.000001315 + 23 1 -0.000013626 0.000008812 -0.000001252 + 24 1 0.000006857 0.000001368 -0.000022511 + 25 6 -0.000882087 -0.000168052 -0.001052268 + 26 6 -0.000001852 0.000097634 0.000104637 + 27 6 -0.000475973 0.000312616 -0.000232528 + 28 6 0.000026424 -0.000044290 -0.000206685 + 29 6 -0.000077305 -0.000144980 0.000073763 + 30 6 0.000129854 0.000066655 -0.000057831 + 31 1 -0.000030281 0.000034626 -0.000038532 + 32 1 -0.000021555 -0.000101015 -0.000004422 + 33 1 -0.000074548 0.000000854 0.000022395 + 34 6 -0.000116282 -0.000012978 -0.000234163 + 35 1 0.000026451 -0.000056980 0.000050707 + 36 1 -0.000017572 -0.000030648 -0.000004771 + 37 1 0.000034671 -0.000046789 0.000038055 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002615314 RMS 0.000610354 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.014614832 RMS 0.001804305 + Search for a saddle point. + Step number 14 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 8 9 10 11 12 + 13 14 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.20729 -0.00072 0.00193 0.00428 0.00706 + Eigenvalues --- 0.00944 0.01186 0.01663 0.01765 0.01811 + Eigenvalues --- 0.01881 0.01998 0.02109 0.02170 0.02306 + Eigenvalues --- 0.02361 0.02427 0.02521 0.02692 0.02862 + Eigenvalues --- 0.02889 0.03088 0.03213 0.03538 0.03910 + Eigenvalues --- 0.04075 0.04220 0.04293 0.04487 0.04955 + Eigenvalues --- 0.05405 0.05518 0.05593 0.05679 0.05860 + Eigenvalues --- 0.05927 0.06415 0.07067 0.07303 0.07979 + Eigenvalues --- 0.08865 0.08887 0.09656 0.10434 0.10793 + Eigenvalues --- 0.10864 0.11289 0.11959 0.12052 0.12316 + Eigenvalues --- 0.13136 0.14133 0.14399 0.14518 0.15286 + Eigenvalues --- 0.16855 0.17718 0.17914 0.18565 0.18918 + Eigenvalues --- 0.19502 0.20715 0.21262 0.21720 0.23203 + Eigenvalues --- 0.23939 0.24365 0.26776 0.27258 0.27469 + Eigenvalues --- 0.28570 0.30201 0.31113 0.31868 0.32251 + Eigenvalues --- 0.32471 0.32611 0.32941 0.33080 0.33360 + Eigenvalues --- 0.33504 0.33768 0.34122 0.34165 0.34899 + Eigenvalues --- 0.35309 0.35405 0.35571 0.35576 0.35743 + Eigenvalues --- 0.35779 0.35886 0.36584 0.40467 0.41104 + Eigenvalues --- 0.43446 0.45257 0.46434 0.50641 0.51437 + Eigenvalues --- 0.53329 0.59059 0.78472 1.01633 2.05900 + Eigenvectors required to have negative eigenvalues: + R23 R21 D62 R2 R4 + 1 -0.41194 -0.29865 0.26252 -0.25842 0.25719 + D11 R22 A65 D4 A35 + 1 0.24821 0.19133 0.18884 0.17008 0.15913 + RFO step: Lambda0=2.384027917D-04 Lambda=-8.69210020D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.05372358 RMS(Int)= 0.00070851 + Iteration 2 RMS(Cart)= 0.00256083 RMS(Int)= 0.00001453 + Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00001450 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001450 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04827 -0.00001 0.00000 -0.00001 -0.00001 2.04826 + R2 2.58944 0.00057 0.00000 0.00295 0.00295 2.59239 + R3 2.81203 -0.00010 0.00000 -0.00057 -0.00057 2.81145 + R4 2.51833 0.00051 0.00000 -0.00164 -0.00164 2.51669 + R5 2.05008 -0.00007 0.00000 -0.00009 -0.00009 2.04999 + R6 2.77861 -0.00095 0.00000 -0.00104 -0.00105 2.77757 + R7 2.78348 0.00047 0.00000 0.00175 0.00174 2.78522 + R8 2.89024 0.00004 0.00000 -0.00079 -0.00079 2.88945 + R9 2.06058 -0.00010 0.00000 -0.00011 -0.00011 2.06046 + R10 2.94095 0.00155 0.00000 -0.00166 -0.00166 2.93929 + R11 2.88526 -0.00028 0.00000 -0.00057 -0.00057 2.88470 + R12 2.05123 0.00001 0.00000 0.00043 0.00043 2.05166 + R13 2.06148 -0.00005 0.00000 0.00006 0.00006 2.06154 + R14 2.87494 0.00047 0.00000 0.00051 0.00051 2.87545 + R15 2.05497 -0.00002 0.00000 -0.00014 -0.00014 2.05483 + R16 2.06463 -0.00038 0.00000 -0.00134 -0.00134 2.06329 + R17 2.05750 -0.00075 0.00000 -0.00100 -0.00100 2.05650 + R18 2.06620 -0.00008 0.00000 0.00009 0.00009 2.06629 + R19 2.31267 -0.00011 0.00000 0.00030 0.00030 2.31297 + R20 2.40760 0.00299 0.00000 -0.00043 -0.00043 2.40717 + R21 2.52129 0.00068 0.00000 0.00579 0.00579 2.52707 + R22 2.18867 0.00114 0.00000 -0.00156 -0.00156 2.18711 + R23 2.33845 0.00151 0.00000 0.00552 0.00552 2.34397 + R24 2.64598 0.00037 0.00000 0.00012 0.00012 2.64610 + R25 2.04425 0.00000 0.00000 0.00002 0.00002 2.04427 + R26 2.04400 -0.00001 0.00000 0.00002 0.00002 2.04403 + R27 2.04408 -0.00001 0.00000 -0.00003 -0.00003 2.04405 + R28 2.63782 -0.00032 0.00000 -0.00111 -0.00111 2.63671 + R29 2.63454 -0.00004 0.00000 -0.00010 -0.00010 2.63444 + R30 2.62751 -0.00018 0.00000 -0.00028 -0.00028 2.62723 + R31 2.63056 -0.00003 0.00000 -0.00002 -0.00002 2.63054 + R32 2.61432 -0.00010 0.00000 -0.00012 -0.00012 2.61420 + R33 2.04692 -0.00002 0.00000 -0.00014 -0.00014 2.04678 + R34 2.61892 0.00013 0.00000 0.00033 0.00033 2.61925 + R35 2.04280 -0.00010 0.00000 -0.00006 -0.00006 2.04274 + R36 2.06480 -0.00006 0.00000 -0.00095 -0.00095 2.06385 + R37 2.06394 -0.00002 0.00000 0.00046 0.00046 2.06440 + R38 2.05904 -0.00001 0.00000 0.00002 0.00002 2.05906 + A1 2.07687 0.00005 0.00000 0.00236 0.00227 2.07914 + A2 2.05474 0.00006 0.00000 0.00178 0.00170 2.05644 + A3 2.13502 -0.00005 0.00000 -0.00008 -0.00017 2.13485 + A4 2.16287 0.00107 0.00000 0.00290 0.00289 2.16576 + A5 2.08905 -0.00054 0.00000 -0.00206 -0.00206 2.08699 + A6 2.01694 -0.00047 0.00000 -0.00026 -0.00026 2.01668 + A7 2.13381 -0.00199 0.00000 -0.00435 -0.00434 2.12947 + A8 2.15039 0.00157 0.00000 0.00300 0.00298 2.15337 + A9 1.94545 0.00010 0.00000 -0.00259 -0.00265 1.94281 + A10 1.80007 -0.00036 0.00000 0.00286 0.00284 1.80291 + A11 1.90243 -0.00124 0.00000 0.00276 0.00277 1.90519 + A12 2.01734 0.00345 0.00000 -0.00246 -0.00248 2.01486 + A13 1.96084 0.00040 0.00000 -0.00465 -0.00463 1.95621 + A14 1.94977 -0.00093 0.00000 0.00699 0.00700 1.95677 + A15 1.83678 -0.00126 0.00000 -0.00560 -0.00560 1.83118 + A16 1.78968 0.00049 0.00000 -0.00022 -0.00024 1.78944 + A17 1.93778 -0.00045 0.00000 0.00343 0.00343 1.94121 + A18 1.91953 0.00015 0.00000 -0.00331 -0.00331 1.91622 + A19 1.98938 0.00049 0.00000 0.00370 0.00370 1.99308 + A20 1.92201 -0.00076 0.00000 -0.00246 -0.00247 1.91954 + A21 1.90295 0.00009 0.00000 -0.00130 -0.00129 1.90166 + A22 1.79440 -0.00085 0.00000 -0.00271 -0.00275 1.79165 + A23 1.98199 0.00010 0.00000 0.00178 0.00179 1.98378 + A24 1.92168 0.00030 0.00000 -0.00144 -0.00142 1.92026 + A25 1.95289 -0.00004 0.00000 0.00209 0.00210 1.95499 + A26 1.91877 0.00068 0.00000 -0.00024 -0.00023 1.91854 + A27 1.89265 -0.00017 0.00000 0.00034 0.00033 1.89298 + A28 1.80328 0.00004 0.00000 -0.00085 -0.00089 1.80238 + A29 1.94974 0.00005 0.00000 0.00078 0.00079 1.95053 + A30 1.89105 0.00009 0.00000 -0.00036 -0.00034 1.89071 + A31 1.97987 0.00036 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5.252769 0.000000 + 18 O 4.762168 2.223237 0.000000 + 19 H 4.264455 3.441729 1.337270 0.000000 + 20 O 4.331591 5.268330 3.245719 2.054181 0.000000 + 21 N 4.139379 4.551533 2.494151 1.157367 1.240375 + 22 H 5.548557 8.503771 6.812410 5.574746 4.797247 + 23 H 5.855054 6.353856 5.304129 4.717809 5.624640 + 24 H 6.131161 8.221734 6.871272 5.906756 5.979092 + 25 C 4.170858 5.313129 3.459311 2.236412 2.282577 + 26 C 5.377932 7.316228 5.857125 4.846723 4.916325 + 27 C 4.615124 5.050453 3.518921 2.672266 3.522987 + 28 C 4.399673 6.605022 4.768628 3.483905 2.740583 + 29 C 5.008644 7.495444 5.818325 4.620089 4.123241 + 30 C 5.201842 6.181549 4.855479 4.048325 4.675957 + 31 H 4.893526 4.204952 2.847234 2.385301 3.826170 + 32 H 4.537380 7.049564 5.139278 3.812157 2.455881 + 33 H 3.662657 4.302571 3.318433 3.081464 2.839417 + 34 C 4.400096 6.822522 5.319658 4.447233 2.783418 + 35 H 5.072332 7.411724 5.670585 4.641011 2.688628 + 36 H 4.572351 7.586527 6.252799 5.417626 3.815991 + 37 H 4.971643 6.580853 5.159344 4.485984 3.023464 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569958 0.000000 + 23 H 4.523401 4.284341 0.000000 + 24 H 5.243759 2.469662 2.474131 0.000000 + 25 C 1.400257 3.376112 3.378674 3.844526 0.000000 + 26 C 4.162186 2.145872 2.149225 1.081662 2.762864 + 27 C 2.388208 3.867628 2.137233 3.383680 1.395288 + 28 C 2.437103 2.138663 3.873804 3.387254 1.394086 + 29 C 3.688057 1.081780 3.392049 2.145338 2.393631 + 30 C 3.656629 3.391251 1.081653 2.146830 2.396478 + 31 H 2.588733 4.950526 2.483881 4.290633 2.145921 + 32 H 2.672348 2.484756 4.954553 4.290902 2.146051 + 33 H 3.289044 6.987921 7.303085 7.991581 4.434487 + 34 C 3.869971 5.997722 7.895717 7.756102 4.636786 + 35 H 3.866238 5.538995 7.809569 7.474497 4.500224 + 36 H 4.840792 6.426870 8.620764 8.298264 5.477650 + 37 H 4.125562 6.900335 8.437836 8.539823 5.139986 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405301 0.000000 + 28 C 2.409466 2.430167 0.000000 + 29 C 1.390271 2.785864 1.386048 0.000000 + 30 C 1.392021 1.383374 2.792163 2.411848 0.000000 + 31 H 3.396166 1.083109 3.403269 3.868750 2.155802 + 32 H 3.397367 3.403389 1.080972 2.156997 3.872922 + 33 H 6.960041 5.304681 5.057883 6.322738 6.521192 + 34 C 6.804206 5.931605 4.497051 5.716753 6.894752 + 35 H 6.547088 5.874453 4.160371 5.355805 6.764442 + 36 H 7.412593 6.753415 5.185284 6.279428 7.617564 + 37 H 7.540493 6.380864 5.227426 6.527468 7.476483 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284421 0.000000 + 33 H 5.244158 4.803362 0.000000 + 34 C 6.330989 3.710702 2.725769 0.000000 + 35 H 6.379382 3.227879 3.561751 1.092144 0.000000 + 36 H 7.205529 4.357372 3.401612 1.092431 1.758197 + 37 H 6.623141 4.509284 2.394595 1.089610 1.768911 + 36 37 + 36 H 0.000000 + 37 H 1.770534 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.676998 2.220452 1.203522 + 2 6 0 0.122821 2.592904 0.573929 + 3 6 0 1.222943 1.803191 0.354799 + 4 7 0 1.290145 0.511795 0.673238 + 5 6 0 2.463857 -0.310872 0.347649 + 6 6 0 2.516332 -1.318961 1.496099 + 7 6 0 1.040151 -1.516635 1.830865 + 8 6 0 0.486693 -0.101796 1.745749 + 9 1 0 -0.578065 -0.064106 1.524012 + 10 1 0 3.349467 0.324541 0.319197 + 11 6 0 2.426423 -1.008083 -1.042239 + 12 1 0 3.030611 -2.227567 1.198304 + 13 1 0 3.036532 -0.880571 2.348928 + 14 1 0 0.870154 -1.962680 2.807862 + 15 1 0 0.566785 -2.147390 1.075750 + 16 1 0 0.665006 0.454420 2.670099 + 17 8 0 3.333517 -1.802872 -1.251030 + 18 8 0 1.523988 -0.672661 -1.876337 + 19 1 0 0.375008 -0.070206 -1.552015 + 20 8 0 -0.573221 1.731516 -1.279395 + 21 7 0 -0.597429 0.491399 -1.271899 + 22 1 0 -4.601276 0.344749 0.926331 + 23 1 0 -2.740122 -3.345781 -0.201351 + 24 1 0 -4.601067 -2.124454 0.878727 + 25 6 0 -1.694746 -0.173608 -0.711204 + 26 6 0 -3.783097 -1.576218 0.431116 + 27 6 0 -1.686285 -1.568402 -0.747354 + 28 6 0 -2.741347 0.527027 -0.113533 + 29 6 0 -3.783044 -0.186217 0.458550 + 30 6 0 -2.736253 -2.264439 -0.175670 + 31 1 0 -0.861991 -2.083359 -1.225354 + 32 1 0 -2.729697 1.607933 -0.110767 + 33 1 0 2.037574 2.177414 -0.256060 + 34 6 0 0.075033 4.022015 0.163101 + 35 1 0 -0.868499 4.234854 -0.344073 + 36 1 0 0.134655 4.688195 1.026846 + 37 1 0 0.891760 4.263901 -0.516383 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4892820 0.3362513 0.2643901 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1531.9267983589 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1531.9240944609 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1531.9167789975 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45886 LenP2D= 93690. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.16D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999983 0.003124 -0.004834 0.000500 Ang= 0.66 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20358075. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 225. + Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1228 747. + Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 225. + Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2588 2519. + Error on total polarization charges = 0.04367 + SCF Done: E(RM062X) = -879.404940369 A.U. after 13 cycles + NFock= 13 Conv=0.51D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.59 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45886 LenP2D= 93690. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000225264 -0.000117889 0.000105190 + 2 6 0.000893611 -0.000146804 -0.000604878 + 3 6 0.000101175 0.001521586 0.000589539 + 4 7 -0.000586952 -0.000743865 -0.000113485 + 5 6 -0.000013490 -0.000760886 -0.000281278 + 6 6 0.000180271 -0.000068825 -0.000019386 + 7 6 -0.000029482 0.000088529 -0.000077099 + 8 6 0.000100916 0.000274033 -0.000177075 + 9 1 -0.000405324 -0.000019239 -0.000364338 + 10 1 -0.000253404 0.000275686 -0.000059339 + 11 6 0.001241136 0.001678330 0.000121291 + 12 1 -0.000127971 -0.000014176 -0.000042931 + 13 1 0.000039618 -0.000063338 -0.000005462 + 14 1 0.000038431 0.000083271 0.000020140 + 15 1 -0.000373169 -0.000068725 -0.000265764 + 16 1 -0.000088363 0.000001687 -0.000014520 + 17 8 -0.000302705 -0.000514130 0.000034239 + 18 8 -0.001320267 -0.000787530 0.000680323 + 19 1 0.001319153 0.000414620 -0.000347183 + 20 8 -0.000123175 -0.003200766 0.001266109 + 21 7 -0.001187124 0.001812544 -0.000891867 + 22 1 0.000023660 0.000008908 -0.000021942 + 23 1 0.000016062 0.000035116 -0.000014772 + 24 1 0.000000060 0.000007942 -0.000013900 + 25 6 0.000214704 0.000413352 -0.000112192 + 26 6 0.000000977 0.000040447 -0.000024437 + 27 6 0.000379701 -0.000329872 0.000440637 + 28 6 -0.000105008 -0.000020809 -0.000019067 + 29 6 0.000060780 0.000028371 0.000051490 + 30 6 0.000088248 -0.000051090 -0.000010852 + 31 1 0.000016821 -0.000050469 0.000064979 + 32 1 -0.000171683 -0.000030440 -0.000080334 + 33 1 0.000041178 0.000092667 0.000070700 + 34 6 0.000092416 0.000137882 0.000217113 + 35 1 0.000052701 0.000024861 -0.000140314 + 36 1 -0.000107947 0.000043780 -0.000018051 + 37 1 0.000069179 0.000005242 0.000058716 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003200766 RMS 0.000555081 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004728633 RMS 0.000771459 + Search for a saddle point. + Step number 15 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.20729 -0.00072 0.00193 0.00428 0.00706 + Eigenvalues --- 0.00944 0.01185 0.01663 0.01765 0.01811 + Eigenvalues --- 0.01881 0.01998 0.02109 0.02170 0.02305 + Eigenvalues --- 0.02361 0.02426 0.02521 0.02692 0.02862 + Eigenvalues --- 0.02889 0.03088 0.03212 0.03538 0.03910 + Eigenvalues --- 0.04075 0.04220 0.04292 0.04487 0.04955 + Eigenvalues --- 0.05405 0.05518 0.05593 0.05679 0.05860 + Eigenvalues --- 0.05927 0.06415 0.07067 0.07303 0.07978 + Eigenvalues --- 0.08864 0.08887 0.09655 0.10434 0.10786 + Eigenvalues --- 0.10864 0.11289 0.11959 0.12052 0.12316 + Eigenvalues --- 0.13136 0.14132 0.14398 0.14515 0.15277 + Eigenvalues --- 0.16842 0.17715 0.17906 0.18565 0.18918 + Eigenvalues --- 0.19499 0.20710 0.21251 0.21720 0.23196 + Eigenvalues --- 0.23932 0.24354 0.26773 0.27251 0.27462 + Eigenvalues --- 0.28562 0.30190 0.31112 0.31867 0.32250 + Eigenvalues --- 0.32471 0.32611 0.32941 0.33080 0.33360 + Eigenvalues --- 0.33504 0.33767 0.34122 0.34164 0.34897 + Eigenvalues --- 0.35309 0.35405 0.35571 0.35576 0.35743 + Eigenvalues --- 0.35779 0.35886 0.36584 0.40461 0.41104 + Eigenvalues --- 0.43444 0.45257 0.46433 0.50641 0.51436 + Eigenvalues --- 0.53328 0.59050 0.78472 1.01580 2.05861 + Eigenvectors required to have negative eigenvalues: + R23 R21 D62 R2 R4 + 1 0.41193 0.29865 -0.26179 0.25842 -0.25718 + D11 R22 A65 D4 A35 + 1 -0.24812 -0.19133 -0.18920 -0.17021 -0.15916 + RFO step: Lambda0=5.509313259D-05 Lambda=-1.12574846D-03. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.851 + Iteration 1 RMS(Cart)= 0.10044070 RMS(Int)= 0.00300748 + Iteration 2 RMS(Cart)= 0.00618133 RMS(Int)= 0.00009646 + Iteration 3 RMS(Cart)= 0.00001744 RMS(Int)= 0.00009607 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009607 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04826 -0.00006 0.00000 -0.00094 -0.00094 2.04732 + R2 2.59239 -0.00099 0.00000 0.00887 0.00887 2.60126 + R3 2.81145 0.00017 0.00000 -0.00032 -0.00032 2.81114 + R4 2.51669 0.00146 0.00000 -0.00660 -0.00660 2.51009 + R5 2.04999 0.00001 0.00000 -0.00028 -0.00028 2.04972 + R6 2.77757 -0.00042 0.00000 0.00332 0.00331 2.78088 + R7 2.78522 -0.00072 0.00000 -0.00001 -0.00004 2.78518 + R8 2.88945 -0.00035 0.00000 -0.00325 -0.00322 2.88623 + R9 2.06046 -0.00007 0.00000 -0.00026 -0.00026 2.06020 + R10 2.93929 -0.00076 0.00000 -0.00187 -0.00187 2.93742 + R11 2.88470 0.00090 0.00000 0.00276 0.00278 2.88748 + R12 2.05166 -0.00002 0.00000 -0.00074 -0.00074 2.05092 + R13 2.06154 -0.00001 0.00000 -0.00043 -0.00043 2.06111 + R14 2.87545 0.00049 0.00000 0.00094 0.00093 2.87638 + R15 2.05483 -0.00002 0.00000 -0.00015 -0.00015 2.05469 + R16 2.06329 0.00041 0.00000 0.00207 0.00207 2.06536 + R17 2.05650 0.00044 0.00000 0.00082 0.00082 2.05733 + R18 2.06629 -0.00004 0.00000 -0.00127 -0.00127 2.06502 + R19 2.31297 0.00017 0.00000 0.00139 0.00139 2.31435 + R20 2.40717 -0.00056 0.00000 -0.00337 -0.00337 2.40380 + R21 2.52707 -0.00083 0.00000 0.03628 0.03628 2.56335 + R22 2.18711 0.00003 0.00000 -0.02155 -0.02155 2.16556 + R23 2.34397 -0.00323 0.00000 0.00728 0.00728 2.35125 + R24 2.64610 -0.00030 0.00000 -0.00399 -0.00399 2.64212 + R25 2.04427 -0.00002 0.00000 0.00006 0.00006 2.04432 + R26 2.04403 -0.00004 0.00000 -0.00002 -0.00002 2.04401 + R27 2.04405 -0.00001 0.00000 -0.00010 -0.00010 2.04395 + R28 2.63671 0.00029 0.00000 0.00303 0.00303 2.63974 + R29 2.63444 0.00006 0.00000 0.00025 0.00025 2.63469 + R30 2.62723 0.00001 0.00000 -0.00040 -0.00040 2.62683 + R31 2.63054 0.00003 0.00000 0.00013 0.00013 2.63067 + R32 2.61420 -0.00011 0.00000 -0.00039 -0.00039 2.61380 + R33 2.04678 0.00001 0.00000 0.00021 0.00021 2.04699 + R34 2.61925 -0.00007 0.00000 0.00014 0.00015 2.61940 + R35 2.04274 -0.00005 0.00000 -0.00032 -0.00032 2.04242 + R36 2.06385 0.00002 0.00000 0.00164 0.00164 2.06550 + R37 2.06440 -0.00000 0.00000 -0.00154 -0.00154 2.06286 + R38 2.05906 0.00001 0.00000 -0.00032 -0.00032 2.05875 + A1 2.07914 -0.00021 0.00000 -0.00729 -0.00796 2.07118 + A2 2.05644 0.00014 0.00000 -0.00005 -0.00076 2.05568 + A3 2.13485 0.00006 0.00000 -0.00289 -0.00357 2.13128 + A4 2.16576 0.00109 0.00000 -0.01350 -0.01358 2.15218 + A5 2.08699 -0.00060 0.00000 0.00379 0.00371 2.09070 + A6 2.01668 -0.00044 0.00000 0.00612 0.00603 2.02271 + A7 2.12947 -0.00161 0.00000 0.00701 0.00704 2.13652 + A8 2.15337 0.00114 0.00000 -0.00136 -0.00136 2.15201 + A9 1.94281 0.00039 0.00000 0.00121 0.00097 1.94377 + A10 1.80291 0.00041 0.00000 -0.00031 -0.00043 1.80249 + A11 1.90519 -0.00109 0.00000 -0.00971 -0.00966 1.89553 + A12 2.01486 0.00071 0.00000 -0.01271 -0.01271 2.00215 + A13 1.95621 0.00079 0.00000 0.01515 0.01514 1.97135 + A14 1.95677 -0.00122 0.00000 -0.00220 -0.00224 1.95453 + A15 1.83118 0.00040 0.00000 0.01000 0.00988 1.84106 + A16 1.78944 -0.00081 0.00000 -0.00232 -0.00242 1.78702 + A17 1.94121 0.00014 0.00000 -0.00542 -0.00544 1.93577 + A18 1.91622 0.00037 0.00000 0.00648 0.00649 1.92271 + A19 1.99308 0.00032 0.00000 -0.00761 -0.00763 1.98546 + A20 1.91954 0.00010 0.00000 0.00567 0.00569 1.92523 + A21 1.90166 -0.00013 0.00000 0.00343 0.00345 1.90511 + A22 1.79165 0.00024 0.00000 0.00704 0.00695 1.79860 + A23 1.98378 -0.00014 0.00000 -0.00207 -0.00203 1.98175 + A24 1.92026 0.00009 0.00000 0.00071 0.00072 1.92098 + A25 1.95499 -0.00017 0.00000 -0.00376 -0.00372 1.95127 + A26 1.91854 -0.00010 0.00000 -0.00196 -0.00195 1.91658 + A27 1.89298 0.00008 0.00000 0.00021 0.00019 1.89317 + A28 1.80238 -0.00049 0.00000 0.00167 0.00148 1.80386 + A29 1.95053 -0.00005 0.00000 -0.00165 -0.00158 1.94894 + A30 1.89071 0.00028 0.00000 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16 17 18 19 20 + 16 H 0.000000 + 17 O 5.231267 0.000000 + 18 O 4.739696 2.225617 0.000000 + 19 H 4.226699 3.443897 1.356468 0.000000 + 20 O 4.232102 5.310474 3.273502 2.042543 0.000000 + 21 N 4.081375 4.526740 2.502228 1.145964 1.244227 + 22 H 5.593449 8.375922 6.800656 5.568877 4.807033 + 23 H 5.677088 5.964437 5.217316 4.700940 5.627696 + 24 H 6.058250 7.946034 6.821357 5.897457 5.987759 + 25 C 4.106697 5.185813 3.436011 2.222841 2.288324 + 26 C 5.304320 7.067713 5.811602 4.837261 4.925185 + 27 C 4.472131 4.783349 3.453195 2.655430 3.527287 + 28 C 4.414485 6.517651 4.764519 3.478004 2.752621 + 29 C 5.007447 7.341189 5.797720 4.612789 4.133456 + 30 C 5.062315 5.869806 4.787415 4.033847 4.681033 + 31 H 4.706507 3.865401 2.751415 2.365689 3.829053 + 32 H 4.623347 7.044642 5.162407 3.814211 2.475360 + 33 H 3.659657 4.375938 3.296319 3.080897 2.923475 + 34 C 4.370892 6.853821 5.268926 4.389576 2.765400 + 35 H 5.065207 7.360367 5.540811 4.509815 2.593521 + 36 H 4.546181 7.667351 6.226628 5.360455 3.751890 + 37 H 4.917644 6.663964 5.166317 4.505806 3.146446 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569740 0.000000 + 23 H 4.522039 4.284267 0.000000 + 24 H 5.245231 2.470841 2.475293 0.000000 + 25 C 1.398148 3.376667 3.380241 3.848321 0.000000 + 26 C 4.163726 2.145968 2.149415 1.081612 2.766710 + 27 C 2.387868 3.866441 2.136202 3.384431 1.396890 + 28 C 2.437813 2.137745 3.872670 3.388121 1.394220 + 29 C 3.688590 1.081810 3.390975 2.145751 2.395174 + 30 C 3.656312 3.390330 1.081643 2.147443 2.398752 + 31 H 2.589364 4.949477 2.481061 4.290495 2.147435 + 32 H 2.676934 2.479891 4.953242 4.289445 2.147019 + 33 H 3.348054 7.153943 7.249206 8.048107 4.497357 + 34 C 3.873917 6.236327 7.927840 7.898815 4.705695 + 35 H 3.812232 5.838344 7.885627 7.682115 4.560600 + 36 H 4.811212 6.583019 8.592197 8.363672 5.488066 + 37 H 4.225858 7.177945 8.513136 8.721461 5.281912 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405974 0.000000 + 28 C 2.410190 2.429081 0.000000 + 29 C 1.390060 2.784647 1.386125 0.000000 + 30 C 1.392090 1.383166 2.791033 2.410307 0.000000 + 31 H 3.396200 1.083220 3.402929 3.867680 2.154827 + 32 H 3.396323 3.403623 1.080802 2.154794 3.871624 + 33 H 7.018579 5.281989 5.206572 6.450134 6.511387 + 34 C 6.934868 5.953925 4.674849 5.904635 6.954330 + 35 H 6.729612 5.908374 4.354876 5.590997 6.861534 + 36 H 7.467969 6.723567 5.283280 6.386519 7.613344 + 37 H 7.716153 6.462904 5.465438 6.762065 7.585057 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.286232 0.000000 + 33 H 5.152898 5.029174 0.000000 + 34 C 6.294294 3.967899 2.731506 0.000000 + 35 H 6.345416 3.495219 3.513183 1.093014 0.000000 + 36 H 7.131266 4.524897 3.468898 1.091618 1.758979 + 37 H 6.643627 4.824255 2.390227 1.089441 1.768020 + 36 37 + 36 H 0.000000 + 37 H 1.771669 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.515022 2.296740 1.218336 + 2 6 0 0.291221 2.621231 0.571482 + 3 6 0 1.357557 1.774449 0.369695 + 4 7 0 1.326666 0.479575 0.664102 + 5 6 0 2.433112 -0.431689 0.331066 + 6 6 0 2.407993 -1.445818 1.472833 + 7 6 0 0.917282 -1.540174 1.794745 + 8 6 0 0.453865 -0.093131 1.704521 + 9 1 0 -0.598900 0.006926 1.445832 + 10 1 0 3.358389 0.143667 0.293805 + 11 6 0 2.314462 -1.117265 -1.058941 + 12 1 0 2.849081 -2.388062 1.163811 + 13 1 0 2.956993 -1.058368 2.331956 + 14 1 0 0.710247 -1.970296 2.771648 + 15 1 0 0.407308 -2.140399 1.036997 + 16 1 0 0.633041 0.447360 2.637200 + 17 8 0 3.075567 -2.057073 -1.252278 + 18 8 0 1.484259 -0.640791 -1.896681 + 19 1 0 0.357038 0.034621 -1.560234 + 20 8 0 -0.541935 1.830141 -1.186154 + 21 7 0 -0.597349 0.588879 -1.251725 + 22 1 0 -4.660210 0.387586 0.830380 + 23 1 0 -2.651194 -3.276300 -0.115525 + 24 1 0 -4.581306 -2.081650 0.871670 + 25 6 0 -1.691213 -0.089418 -0.705655 + 26 6 0 -3.768658 -1.522496 0.428009 + 27 6 0 -1.640536 -1.485339 -0.693788 + 28 6 0 -2.777771 0.594028 -0.161466 + 29 6 0 -3.812205 -0.133289 0.406245 + 30 6 0 -2.683774 -2.195212 -0.127324 + 31 1 0 -0.787320 -1.990625 -1.129763 + 32 1 0 -2.806368 1.673814 -0.198575 + 33 1 0 2.204181 2.105614 -0.221961 + 34 6 0 0.340413 4.058952 0.192723 + 35 1 0 -0.523281 4.310356 -0.428172 + 36 1 0 0.304788 4.703372 1.073111 + 37 1 0 1.243693 4.289281 -0.371117 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4809672 0.3480989 0.2663301 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1536.5048476622 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1536.5021446868 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1536.4948600488 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45938 LenP2D= 93886. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.04D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999780 -0.003360 -0.000938 0.020701 Ang= -2.41 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 19969200. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 762. + Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 947 120. + Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 762. + Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2567 2545. + Error on total polarization charges = 0.04323 + SCF Done: E(RM062X) = -879.404425057 A.U. after 14 cycles + NFock= 14 Conv=0.60D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45938 LenP2D= 93886. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000447907 0.000153605 -0.000277101 + 2 6 -0.000454338 -0.000215941 0.001527325 + 3 6 -0.001970481 -0.001790457 -0.001831134 + 4 7 0.000936883 -0.000012555 0.000573811 + 5 6 -0.000343915 0.001134783 0.000917230 + 6 6 -0.000308832 0.000076897 0.000028637 + 7 6 -0.000003739 -0.000154665 0.000097945 + 8 6 0.000129773 -0.000396498 0.000129846 + 9 1 0.000479187 0.000031684 0.000737251 + 10 1 0.000518002 -0.000532473 0.000097828 + 11 6 -0.002073758 -0.000847241 0.000315800 + 12 1 0.000254132 0.000013769 0.000161743 + 13 1 -0.000124495 0.000180881 0.000011994 + 14 1 -0.000088082 -0.000178913 -0.000039795 + 15 1 0.000753371 0.000150391 0.000604940 + 16 1 0.000091378 0.000055425 0.000079828 + 17 8 0.000772040 0.000891550 -0.000671066 + 18 8 0.001344696 -0.000541204 -0.001216631 + 19 1 -0.002713951 -0.000166798 0.000647702 + 20 8 0.000059141 0.003546128 -0.001705477 + 21 7 0.004211836 -0.000852313 0.001121086 + 22 1 -0.000026640 -0.000020750 -0.000000910 + 23 1 -0.000020302 -0.000047618 0.000026098 + 24 1 0.000011024 -0.000003285 0.000011605 + 25 6 -0.000426829 -0.001089393 0.000368901 + 26 6 0.000144036 -0.000074860 -0.000080081 + 27 6 -0.000727490 0.000613756 -0.000959526 + 28 6 0.000375349 0.000146336 0.000192764 + 29 6 -0.000031651 0.000069375 -0.000105465 + 30 6 -0.000183473 0.000021585 -0.000002103 + 31 1 -0.000104085 0.000089935 -0.000166452 + 32 1 0.000379780 0.000128530 0.000144233 + 33 1 -0.000009990 -0.000165573 -0.000185501 + 34 6 -0.000336771 -0.000253198 -0.000635428 + 35 1 -0.000072604 0.000017548 0.000134818 + 36 1 0.000099454 -0.000012398 0.000017557 + 37 1 -0.000090747 0.000033958 -0.000072275 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004211836 RMS 0.000836675 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009022054 RMS 0.001634249 + Search for a saddle point. + Step number 16 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 9 10 11 + 12 13 14 15 16 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.19961 -0.00121 0.00251 0.00442 0.00561 + Eigenvalues --- 0.00926 0.01046 0.01667 0.01764 0.01814 + Eigenvalues --- 0.01880 0.02014 0.02113 0.02172 0.02302 + Eigenvalues --- 0.02349 0.02409 0.02493 0.02695 0.02863 + Eigenvalues --- 0.02890 0.03087 0.03421 0.03597 0.03908 + Eigenvalues --- 0.04075 0.04240 0.04299 0.04513 0.04966 + Eigenvalues --- 0.05403 0.05521 0.05592 0.05674 0.05869 + Eigenvalues --- 0.05926 0.06406 0.07079 0.07296 0.08370 + Eigenvalues --- 0.08883 0.09316 0.09889 0.10439 0.10799 + Eigenvalues --- 0.10921 0.11294 0.11969 0.12052 0.12316 + Eigenvalues --- 0.13141 0.14133 0.14460 0.14528 0.15305 + Eigenvalues --- 0.16871 0.17735 0.17955 0.18669 0.18929 + Eigenvalues --- 0.19600 0.20828 0.21411 0.21735 0.23213 + Eigenvalues --- 0.23983 0.24379 0.26768 0.27286 0.27475 + Eigenvalues --- 0.28617 0.30253 0.31134 0.31877 0.32257 + Eigenvalues --- 0.32476 0.32611 0.32942 0.33087 0.33361 + Eigenvalues --- 0.33507 0.33768 0.34125 0.34173 0.34927 + Eigenvalues --- 0.35326 0.35405 0.35573 0.35578 0.35744 + Eigenvalues --- 0.35779 0.35892 0.36589 0.40470 0.41105 + Eigenvalues --- 0.43453 0.45257 0.46437 0.50643 0.51444 + Eigenvalues --- 0.53333 0.59142 0.78478 1.02310 2.07728 + Eigenvectors required to have negative eigenvalues: + R23 R21 D62 R2 R4 + 1 -0.41469 -0.31402 0.26156 -0.26061 0.25855 + D11 R22 A65 D4 A35 + 1 0.24442 0.20376 0.19961 0.16571 0.15966 + RFO step: Lambda0=3.263579536D-04 Lambda=-1.73499417D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.09511870 RMS(Int)= 0.00137817 + Iteration 2 RMS(Cart)= 0.00240170 RMS(Int)= 0.00010923 + Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00010921 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010921 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04732 0.00009 0.00000 0.00107 0.00107 2.04839 + R2 2.60126 0.00090 0.00000 -0.00809 -0.00809 2.59317 + R3 2.81114 -0.00008 0.00000 0.00068 0.00068 2.81182 + R4 2.51009 -0.00199 0.00000 0.00281 0.00281 2.51290 + R5 2.04972 0.00007 0.00000 0.00058 0.00058 2.05030 + R6 2.78088 0.00093 0.00000 -0.00813 -0.00804 2.77284 + R7 2.78518 0.00120 0.00000 -0.00277 -0.00272 2.78246 + R8 2.88623 0.00068 0.00000 0.00332 0.00332 2.88954 + R9 2.06020 0.00019 0.00000 0.00077 0.00077 2.06097 + R10 2.93742 0.00075 0.00000 0.00280 0.00280 2.94022 + R11 2.88748 -0.00162 0.00000 -0.00258 -0.00267 2.88481 + R12 2.05092 0.00002 0.00000 -0.00022 -0.00022 2.05070 + R13 2.06111 -0.00000 0.00000 0.00041 0.00041 2.06152 + R14 2.87638 -0.00101 0.00000 0.00201 0.00196 2.87834 + R15 2.05469 0.00004 0.00000 0.00024 0.00024 2.05492 + R16 2.06536 -0.00089 0.00000 -0.00370 -0.00370 2.06167 + R17 2.05733 -0.00058 0.00000 -0.00078 -0.00078 2.05655 + R18 2.06502 0.00012 0.00000 0.00119 0.00119 2.06621 + R19 2.31435 -0.00016 0.00000 0.00087 0.00087 2.31522 + R20 2.40380 0.00015 0.00000 0.00268 0.00268 2.40648 + R21 2.56335 0.00042 0.00000 -0.00303 -0.00303 2.56032 + R22 2.16556 -0.00184 0.00000 0.00946 0.00946 2.17502 + R23 2.35125 0.00350 0.00000 -0.01017 -0.01017 2.34108 + R24 2.64212 0.00029 0.00000 0.00319 0.00319 2.64530 + R25 2.04432 0.00001 0.00000 -0.00015 -0.00015 2.04418 + R26 2.04401 0.00005 0.00000 -0.00007 -0.00007 2.04394 + R27 2.04395 0.00000 0.00000 0.00006 0.00006 2.04401 + R28 2.63974 -0.00068 0.00000 -0.00369 -0.00369 2.63605 + R29 2.63469 -0.00030 0.00000 -0.00006 -0.00006 2.63463 + R30 2.62683 0.00007 0.00000 0.00125 0.00125 2.62808 + R31 2.63067 -0.00010 0.00000 -0.00092 -0.00092 2.62975 + R32 2.61380 0.00008 0.00000 0.00045 0.00045 2.61425 + R33 2.04699 -0.00005 0.00000 -0.00017 -0.00017 2.04682 + R34 2.61940 -0.00004 0.00000 -0.00137 -0.00137 2.61803 + R35 2.04242 0.00013 0.00000 0.00014 0.00014 2.04256 + R36 2.06550 -0.00000 0.00000 0.00124 0.00124 2.06674 + R37 2.06286 0.00002 0.00000 -0.00023 -0.00023 2.06263 + R38 2.05875 -0.00003 0.00000 -0.00015 -0.00015 2.05859 + A1 2.07118 0.00024 0.00000 0.00803 0.00778 2.07895 + A2 2.05568 -0.00025 0.00000 -0.00063 -0.00091 2.05477 + A3 2.13128 0.00011 0.00000 0.00147 0.00121 2.13249 + A4 2.15218 -0.00197 0.00000 0.02118 0.02097 2.17315 + A5 2.09070 0.00111 0.00000 -0.00532 -0.00552 2.08518 + A6 2.02271 0.00075 0.00000 -0.00952 -0.00972 2.01299 + A7 2.13652 0.00323 0.00000 -0.00134 -0.00191 2.13460 + A8 2.15201 -0.00241 0.00000 0.01177 0.01135 2.16336 + A9 1.94377 -0.00065 0.00000 0.00480 0.00462 1.94840 + A10 1.80249 -0.00071 0.00000 -0.00695 -0.00692 1.79557 + A11 1.89553 0.00262 0.00000 0.00765 0.00757 1.90310 + A12 2.00215 -0.00290 0.00000 0.02229 0.02225 2.02440 + A13 1.97135 -0.00178 0.00000 -0.01340 -0.01348 1.95787 + A14 1.95453 0.00347 0.00000 0.00214 0.00208 1.95660 + A15 1.84106 -0.00078 0.00000 -0.01119 -0.01129 1.82977 + A16 1.78702 0.00144 0.00000 0.00139 0.00138 1.78839 + A17 1.93577 -0.00005 0.00000 0.00616 0.00613 1.94190 + A18 1.92271 -0.00083 0.00000 -0.00787 -0.00791 1.91480 + A19 1.98546 -0.00079 0.00000 0.00753 0.00748 1.99294 + A20 1.92523 0.00002 0.00000 -0.00774 -0.00775 1.91748 + A21 1.90511 0.00023 0.00000 0.00006 0.00010 1.90520 + A22 1.79860 -0.00020 0.00000 -0.00516 -0.00517 1.79342 + A23 1.98175 0.00022 0.00000 -0.00193 -0.00193 1.97982 + A24 1.92098 -0.00028 0.00000 0.00136 0.00138 1.92236 + A25 1.95127 0.00036 0.00000 0.00103 0.00104 1.95231 + A26 1.91658 0.00002 0.00000 0.00641 0.00640 1.92298 + A27 1.89317 -0.00012 0.00000 -0.00140 -0.00141 1.89176 + A28 1.80386 0.00085 0.00000 -0.00067 -0.00058 1.80328 + A29 1.94894 0.00022 0.00000 0.00192 0.00188 1.95083 + A30 1.88937 -0.00055 0.00000 0.00251 0.00248 1.89185 + A31 1.97781 -0.00067 0.00000 0.00482 0.00476 1.98257 + A32 1.94949 0.00021 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1.354865 0.000000 + 20 O 4.326445 5.278690 3.259983 2.049139 0.000000 + 21 N 4.168827 4.546618 2.504930 1.150969 1.238847 + 22 H 5.809952 8.520745 6.830515 5.576743 4.795604 + 23 H 5.832053 6.231411 5.282059 4.709247 5.623099 + 24 H 6.265075 8.173213 6.871257 5.904185 5.976554 + 25 C 4.245992 5.287008 3.462366 2.230027 2.282976 + 26 C 5.503862 7.271495 5.857455 4.843525 4.914122 + 27 C 4.606973 4.962790 3.502193 2.661389 3.522223 + 28 C 4.593121 6.616441 4.784785 3.484100 2.740411 + 29 C 5.213447 7.492444 5.830574 4.619883 4.121310 + 30 C 5.230323 6.094917 4.842776 4.041348 4.674616 + 31 H 4.804966 4.062610 2.808941 2.368344 3.826083 + 32 H 4.784482 7.092822 5.163867 3.814614 2.457124 + 33 H 3.687459 4.319597 3.291377 3.068232 2.821492 + 34 C 4.415460 6.827108 5.297881 4.422696 2.745719 + 35 H 5.117609 7.294536 5.517577 4.490401 2.538030 + 36 H 4.617501 7.674192 6.275798 5.406381 3.738965 + 37 H 4.937093 6.625491 5.209700 4.552633 3.120749 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.567530 0.000000 + 23 H 4.524469 4.284414 0.000000 + 24 H 5.242689 2.469703 2.473900 0.000000 + 25 C 1.399835 3.375593 3.378417 3.843719 0.000000 + 26 C 4.161117 2.146134 2.149016 1.081645 2.762075 + 27 C 2.389302 3.867247 2.137286 3.383099 1.394939 + 28 C 2.435014 2.138167 3.874015 3.386866 1.394188 + 29 C 3.685882 1.081732 3.392399 2.145586 2.392953 + 30 C 3.657257 3.391248 1.081604 2.146372 2.396270 + 31 H 2.591080 4.950117 2.483822 4.290053 2.145674 + 32 H 2.669184 2.484471 4.954644 4.290627 2.146079 + 33 H 3.276575 7.100163 7.266160 8.034747 4.449336 + 34 C 3.850060 6.121061 7.885293 7.813176 4.653672 + 35 H 3.744411 5.674258 7.778755 7.536976 4.456793 + 36 H 4.793846 6.449803 8.552228 8.270003 5.438480 + 37 H 4.212024 7.074272 8.498976 8.656912 5.245975 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.404646 0.000000 + 28 C 2.409261 2.430189 0.000000 + 29 C 1.390722 2.785545 1.385400 0.000000 + 30 C 1.391601 1.383404 2.792420 2.412108 0.000000 + 31 H 3.395503 1.083130 3.403273 3.868416 2.155723 + 32 H 3.397259 3.403204 1.080876 2.156490 3.873059 + 33 H 6.998197 5.270890 5.139798 6.403262 6.509614 + 34 C 6.854166 5.916877 4.580938 5.804765 6.901695 + 35 H 6.590049 5.813158 4.210024 5.437665 6.747397 + 36 H 7.381720 6.690982 5.184016 6.276289 7.561690 + 37 H 7.656041 6.449121 5.384218 6.677502 7.557099 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284157 0.000000 + 33 H 5.160913 4.928208 0.000000 + 34 C 6.282386 3.846240 2.721642 0.000000 + 35 H 6.274234 3.328812 3.454192 1.093671 0.000000 + 36 H 7.127867 4.394237 3.509926 1.091496 1.758390 + 37 H 6.658286 4.709435 2.380126 1.089360 1.766974 + 36 37 + 36 H 0.000000 + 37 H 1.771218 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.570674 2.258172 1.297094 + 2 6 0 0.180360 2.601937 0.595139 + 3 6 0 1.262569 1.801032 0.329739 + 4 7 0 1.355291 0.520573 0.676308 + 5 6 0 2.491397 -0.318929 0.279408 + 6 6 0 2.602571 -1.311537 1.437189 + 7 6 0 1.144466 -1.507173 1.844730 + 8 6 0 0.581238 -0.094084 1.767660 + 9 1 0 -0.488750 -0.061763 1.571619 + 10 1 0 3.380246 0.306146 0.186240 + 11 6 0 2.362190 -1.035363 -1.095674 + 12 1 0 3.103785 -2.222855 1.127501 + 13 1 0 3.159338 -0.858042 2.258432 + 14 1 0 1.026571 -1.936463 2.836843 + 15 1 0 0.637402 -2.154052 1.127315 + 16 1 0 0.777120 0.464718 2.686828 + 17 8 0 3.225261 -1.874957 -1.321983 + 18 8 0 1.459021 -0.666891 -1.914334 + 19 1 0 0.305269 -0.046393 -1.568650 + 20 8 0 -0.609520 1.750675 -1.204402 + 21 7 0 -0.642982 0.512596 -1.232373 + 22 1 0 -4.721710 0.333954 0.815649 + 23 1 0 -2.695305 -3.341229 -0.046278 + 24 1 0 -4.636324 -2.132883 0.898459 + 25 6 0 -1.735604 -0.164103 -0.677582 + 26 6 0 -3.819666 -1.579653 0.454654 + 27 6 0 -1.680727 -1.557555 -0.643878 + 28 6 0 -2.828207 0.528887 -0.158213 + 29 6 0 -3.866927 -0.190450 0.410074 + 30 6 0 -2.728665 -2.260575 -0.076961 + 31 1 0 -0.824961 -2.066963 -1.069717 + 32 1 0 -2.853010 1.608114 -0.212494 + 33 1 0 2.042682 2.160243 -0.333255 + 34 6 0 0.118649 4.022112 0.155495 + 35 1 0 -0.756020 4.179301 -0.481970 + 36 1 0 0.022814 4.698935 1.006429 + 37 1 0 1.005391 4.300978 -0.412509 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4874725 0.3323318 0.2609605 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1527.4933533062 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1527.4906557082 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1527.4832433804 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45796 LenP2D= 93408. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.26D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999781 0.004297 -0.008700 -0.018549 Ang= 2.40 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20734923. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1272. + Iteration 1 A*A^-1 deviation from orthogonality is 5.24D-15 for 1653 926. + Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 1272. + Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2144 1770. + Error on total polarization charges = 0.04376 + SCF Done: E(RM062X) = -879.404086175 A.U. after 14 cycles + NFock= 14 Conv=0.43D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.65 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45796 LenP2D= 93408. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000973727 -0.000839266 -0.001198829 + 2 6 -0.000391089 0.001352380 0.000675271 + 3 6 0.002462319 -0.000484079 0.001141255 + 4 7 -0.003170698 0.000494598 -0.003920096 + 5 6 0.000371890 -0.001140233 0.001487801 + 6 6 0.000125826 0.000280886 -0.000314302 + 7 6 0.000147704 0.000308811 0.000711947 + 8 6 0.000438316 0.000245456 0.000274228 + 9 1 -0.000952952 0.000038600 -0.000961849 + 10 1 -0.000294500 0.000158780 -0.000127568 + 11 6 0.002692239 0.000623991 -0.003263483 + 12 1 -0.000036754 -0.000108507 -0.000019959 + 13 1 0.000265803 -0.000183636 -0.000085790 + 14 1 -0.000192650 0.000027778 -0.000033713 + 15 1 -0.000576840 -0.000101873 -0.000643491 + 16 1 0.000007318 0.000149040 -0.000164470 + 17 8 -0.000532313 -0.000561362 0.001032057 + 18 8 -0.001719704 0.000426961 0.002525318 + 19 1 0.000738984 0.001571316 0.002616173 + 20 8 0.000349832 0.000350024 0.000208765 + 21 7 -0.000537687 -0.003111653 -0.002394458 + 22 1 0.000011825 0.000035243 0.000032534 + 23 1 -0.000034595 0.000013303 -0.000092278 + 24 1 -0.000005330 0.000004814 0.000018108 + 25 6 0.000908291 0.000848414 0.000931577 + 26 6 -0.000226140 0.000148176 0.000075637 + 27 6 -0.000044192 -0.000596823 -0.000485327 + 28 6 0.000751845 0.000011912 0.001214674 + 29 6 -0.000201632 -0.000317430 -0.000047712 + 30 6 0.000129087 -0.000017347 0.000134755 + 31 1 0.000179846 -0.000069642 0.000222616 + 32 1 -0.000011679 -0.000002094 0.000050465 + 33 1 -0.000091770 0.000096655 0.000121741 + 34 6 0.000117323 0.000421315 0.000312505 + 35 1 -0.000049192 -0.000026578 0.000248951 + 36 1 0.000357192 0.000003259 -0.000050005 + 37 1 -0.000012195 -0.000051190 -0.000233045 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003920096 RMS 0.000985596 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.015910868 RMS 0.001912660 + Search for a saddle point. + Step number 17 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.19962 -0.00121 0.00251 0.00442 0.00561 + Eigenvalues --- 0.00926 0.01046 0.01667 0.01764 0.01814 + Eigenvalues --- 0.01880 0.02014 0.02113 0.02172 0.02302 + Eigenvalues --- 0.02349 0.02409 0.02493 0.02695 0.02863 + Eigenvalues --- 0.02889 0.03086 0.03419 0.03597 0.03908 + Eigenvalues --- 0.04075 0.04240 0.04299 0.04513 0.04966 + Eigenvalues --- 0.05403 0.05521 0.05592 0.05673 0.05869 + Eigenvalues --- 0.05926 0.06406 0.07079 0.07295 0.08369 + Eigenvalues --- 0.08883 0.09315 0.09889 0.10439 0.10796 + Eigenvalues --- 0.10920 0.11295 0.11970 0.12052 0.12316 + Eigenvalues --- 0.13147 0.14134 0.14461 0.14529 0.15326 + Eigenvalues --- 0.16906 0.17745 0.17978 0.18671 0.18929 + Eigenvalues --- 0.19602 0.20839 0.21420 0.21738 0.23215 + Eigenvalues --- 0.23977 0.24386 0.26772 0.27287 0.27477 + Eigenvalues --- 0.28616 0.30256 0.31137 0.31881 0.32257 + Eigenvalues --- 0.32477 0.32611 0.32942 0.33087 0.33361 + Eigenvalues --- 0.33507 0.33768 0.34125 0.34173 0.34928 + Eigenvalues --- 0.35326 0.35405 0.35573 0.35578 0.35744 + Eigenvalues --- 0.35779 0.35892 0.36589 0.40471 0.41105 + Eigenvalues --- 0.43448 0.45257 0.46436 0.50642 0.51443 + Eigenvalues --- 0.53334 0.59149 0.78478 1.02314 2.07646 + Eigenvectors required to have negative eigenvalues: + R23 R21 D62 R2 R4 + 1 0.41468 0.31400 -0.26080 0.26061 -0.25854 + D11 R22 A65 D4 A35 + 1 -0.24483 -0.20377 -0.20001 -0.16659 -0.15950 + RFO step: Lambda0=1.834615045D-04 Lambda=-5.22964848D-03. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.481 + Iteration 1 RMS(Cart)= 0.10937675 RMS(Int)= 0.00217349 + Iteration 2 RMS(Cart)= 0.00417758 RMS(Int)= 0.00017763 + Iteration 3 RMS(Cart)= 0.00000938 RMS(Int)= 0.00017758 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017758 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04839 0.00002 0.00000 -0.00099 -0.00099 2.04740 + R2 2.59317 0.00119 0.00000 0.00484 0.00484 2.59801 + R3 2.81182 0.00025 0.00000 -0.00067 -0.00067 2.81115 + R4 2.51290 0.00012 0.00000 0.00058 0.00058 2.51348 + R5 2.05030 -0.00012 0.00000 -0.00073 -0.00073 2.04957 + R6 2.77284 0.00030 0.00000 0.00829 0.00847 2.78131 + R7 2.78246 -0.00095 0.00000 0.00418 0.00436 2.78682 + R8 2.88954 -0.00096 0.00000 -0.00254 -0.00259 2.88696 + R9 2.06097 -0.00016 0.00000 -0.00091 -0.00091 2.06006 + R10 2.94022 -0.00255 0.00000 -0.00154 -0.00154 2.93869 + R11 2.88481 0.00188 0.00000 0.00225 0.00202 2.88683 + R12 2.05070 0.00009 0.00000 0.00099 0.00099 2.05169 + R13 2.06152 0.00003 0.00000 -0.00014 -0.00014 2.06138 + R14 2.87834 0.00057 0.00000 -0.00310 -0.00316 2.87517 + R15 2.05492 -0.00003 0.00000 -0.00018 -0.00018 2.05474 + R16 2.06167 0.00078 0.00000 0.00370 0.00370 2.06537 + R17 2.05655 0.00105 0.00000 0.00070 0.00070 2.05725 + R18 2.06621 -0.00006 0.00000 -0.00063 -0.00063 2.06557 + R19 2.31522 -0.00013 0.00000 -0.00340 -0.00340 2.31183 + R20 2.40648 -0.00340 0.00000 -0.00043 -0.00043 2.40605 + R21 2.56032 -0.00145 0.00000 -0.03970 -0.03970 2.52062 + R22 2.17502 -0.00250 0.00000 0.01301 0.01301 2.18803 + R23 2.34108 0.00039 0.00000 0.00937 0.00937 2.35045 + R24 2.64530 -0.00025 0.00000 -0.00087 -0.00087 2.64443 + R25 2.04418 0.00003 0.00000 0.00021 0.00021 2.04439 + R26 2.04394 -0.00002 0.00000 0.00016 0.00016 2.04409 + R27 2.04401 0.00001 0.00000 0.00001 0.00001 2.04402 + R28 2.63605 0.00061 0.00000 0.00274 0.00275 2.63880 + R29 2.63463 0.00009 0.00000 -0.00024 -0.00023 2.63440 + R30 2.62808 -0.00011 0.00000 -0.00159 -0.00159 2.62649 + R31 2.62975 0.00017 0.00000 0.00129 0.00129 2.63103 + R32 2.61425 0.00009 0.00000 -0.00019 -0.00019 2.61407 + R33 2.04682 0.00007 0.00000 0.00003 0.00003 2.04685 + R34 2.61803 0.00027 0.00000 0.00208 0.00208 2.62011 + R35 2.04256 -0.00000 0.00000 0.00015 0.00015 2.04271 + R36 2.06674 -0.00010 0.00000 -0.00209 -0.00209 2.06464 + R37 2.06263 -0.00002 0.00000 0.00090 0.00090 2.06353 + R38 2.05859 0.00011 0.00000 0.00044 0.00044 2.05903 + A1 2.07895 -0.00018 0.00000 -0.00516 -0.00517 2.07379 + A2 2.05477 0.00042 0.00000 0.00365 0.00365 2.05842 + A3 2.13249 -0.00021 0.00000 0.00213 0.00213 2.13463 + A4 2.17315 0.00024 0.00000 -0.02020 -0.02029 2.15286 + A5 2.08518 -0.00036 0.00000 0.00613 0.00603 2.09121 + A6 2.01299 0.00016 0.00000 0.01047 0.01036 2.02336 + A7 2.13460 -0.00011 0.00000 0.00098 -0.00052 2.13409 + A8 2.16336 0.00016 0.00000 -0.01601 -0.01708 2.14628 + A9 1.94840 -0.00018 0.00000 -0.00652 -0.00721 1.94118 + A10 1.79557 0.00172 0.00000 0.00955 0.00962 1.80519 + A11 1.90310 -0.00048 0.00000 -0.00187 -0.00195 1.90116 + A12 2.02440 -0.00336 0.00000 -0.02183 -0.02191 2.00249 + A13 1.95787 0.00040 0.00000 0.00750 0.00735 1.96522 + A14 1.95660 -0.00004 0.00000 -0.00172 -0.00167 1.95493 + A15 1.82977 0.00168 0.00000 0.00838 0.00836 1.83813 + A16 1.78839 -0.00186 0.00000 0.00018 0.00012 1.78851 + A17 1.94190 0.00089 0.00000 -0.00330 -0.00324 1.93867 + A18 1.91480 0.00024 0.00000 0.00496 0.00492 1.91971 + A19 1.99294 0.00004 0.00000 -0.00347 -0.00344 1.98950 + A20 1.91748 0.00108 0.00000 0.00528 0.00527 1.92275 + A21 1.90520 -0.00041 0.00000 -0.00299 -0.00299 1.90222 + A22 1.79342 0.00118 0.00000 0.00240 0.00227 1.79569 + A23 1.97982 -0.00021 0.00000 0.00313 0.00313 1.98295 + A24 1.92236 -0.00029 0.00000 -0.00145 -0.00140 1.92096 + A25 1.95231 -0.00007 0.00000 0.00115 0.00123 1.95355 + A26 1.92298 -0.00089 0.00000 -0.00732 -0.00734 1.91564 + A27 1.89176 0.00026 0.00000 0.00165 0.00162 1.89339 + A28 1.80328 -0.00055 0.00000 0.00044 0.00059 1.80387 + A29 1.95083 -0.00028 0.00000 -0.00194 -0.00202 1.94881 + A30 1.89185 0.00022 0.00000 -0.00216 -0.00219 1.88966 + A31 1.98257 0.00039 0.00000 -0.00368 -0.00380 1.97876 + A32 1.94482 0.00009 0.00000 0.00381 0.00386 1.94867 + A33 1.88851 0.00011 0.00000 0.00335 0.00337 1.89189 + A34 2.00457 0.00543 0.00000 0.01426 0.01400 2.01857 + A35 2.08727 -0.01209 0.00000 -0.02556 -0.02582 2.06145 + A36 2.18849 0.00692 0.00000 0.01429 0.01403 2.20252 + A37 2.18028 -0.01591 0.00000 -0.01064 -0.01064 2.16964 + A38 2.05976 0.00027 0.00000 -0.00879 -0.00936 2.05040 + A39 2.12243 -0.00125 0.00000 0.00157 0.00100 2.12343 + A40 2.08892 0.00072 0.00000 -0.00196 -0.00254 2.08638 + A41 2.05078 -0.00044 0.00000 -0.00315 -0.00317 2.04761 + A42 2.11654 0.00055 0.00000 0.00586 0.00584 2.12238 + A43 2.11572 -0.00012 0.00000 -0.00289 -0.00291 2.11282 + A44 2.09256 0.00001 0.00000 0.00102 0.00102 2.09358 + A45 2.09255 0.00003 0.00000 0.00075 0.00075 2.09330 + A46 2.09806 -0.00004 0.00000 -0.00177 -0.00177 2.09629 + A47 2.08030 -0.00006 0.00000 0.00078 0.00078 2.08107 + A48 2.08448 0.00007 0.00000 -0.00020 -0.00021 2.08427 + A49 2.11836 -0.00000 0.00000 -0.00051 -0.00052 2.11784 + A50 2.07407 0.00001 0.00000 0.00177 0.00177 2.07585 + A51 2.08929 0.00003 0.00000 0.00032 0.00032 2.08961 + A52 2.11979 -0.00004 0.00000 -0.00211 -0.00211 2.11768 + A53 2.09334 -0.00003 0.00000 0.00052 0.00052 2.09386 + A54 2.08811 -0.00008 0.00000 -0.00122 -0.00123 2.08688 + A55 2.10172 0.00011 0.00000 0.00072 0.00072 2.10244 + A56 2.09696 -0.00003 0.00000 -0.00041 -0.00042 2.09655 + A57 2.08978 -0.00007 0.00000 -0.00101 -0.00102 2.08876 + A58 2.09644 0.00009 0.00000 0.00143 0.00144 2.09788 + A59 1.92045 -0.00009 0.00000 -0.00123 -0.00123 1.91922 + A60 1.94457 0.00008 0.00000 -0.00049 -0.00049 1.94409 + A61 1.94403 -0.00005 0.00000 -0.00235 -0.00235 1.94168 + A62 1.87032 0.00006 0.00000 0.00152 0.00152 1.87184 + A63 1.88630 0.00006 0.00000 0.00411 0.00411 1.89041 + A64 1.89571 -0.00006 0.00000 -0.00127 -0.00127 1.89444 + A65 3.08787 -0.00318 0.00000 0.04741 0.04738 3.13525 + A66 3.14603 0.00612 0.00000 -0.01376 -0.01374 3.13228 + D1 0.22631 -0.00118 0.00000 0.00681 0.00680 0.23311 + D2 -3.08814 -0.00085 0.00000 -0.01809 -0.01807 -3.10621 + D3 -3.11673 -0.00091 0.00000 0.01085 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Item Value Threshold Converged? + Maximum Force 0.015911 0.000450 NO + RMS Force 0.001913 0.000300 NO + Maximum Displacement 0.430900 0.001800 NO + RMS Displacement 0.108878 0.001200 NO + Predicted change in Energy=-2.570238D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.297859 2.325490 1.128903 + 2 6 0 0.493949 2.607817 0.445406 + 3 6 0 1.493685 1.702445 0.179083 + 4 7 0 1.419705 0.414811 0.504090 + 5 6 0 2.465592 -0.551225 0.131120 + 6 6 0 2.472473 -1.535445 1.299524 + 7 6 0 1.006231 -1.549144 1.728059 + 8 6 0 0.611076 -0.082994 1.632412 + 9 1 0 -0.453443 0.067121 1.460885 + 10 1 0 3.412876 -0.022673 0.023033 + 11 6 0 2.235868 -1.265339 -1.231070 + 12 1 0 2.851287 -2.505039 0.991067 + 13 1 0 3.096754 -1.151056 2.107263 + 14 1 0 0.848157 -1.947979 2.727164 + 15 1 0 0.414833 -2.137993 1.022341 + 16 1 0 0.897392 0.471226 2.529981 + 17 8 0 2.983052 -2.204201 -1.469568 + 18 8 0 1.333187 -0.807734 -2.003643 + 19 1 0 0.292650 -0.079668 -1.595751 + 20 8 0 -0.468031 1.799126 -1.266799 + 21 7 0 -0.604439 0.563011 -1.245295 + 22 1 0 -4.364803 0.776333 1.345001 + 23 1 0 -2.918852 -3.069931 0.132463 + 24 1 0 -4.561139 -1.686153 1.362663 + 25 6 0 -1.689331 0.000348 -0.563634 + 26 6 0 -3.753465 -1.212651 0.820976 + 27 6 0 -1.793216 -1.392175 -0.562759 + 28 6 0 -2.612553 0.790804 0.119196 + 29 6 0 -3.642618 0.172769 0.811572 + 30 6 0 -2.829718 -1.991926 0.129694 + 31 1 0 -1.063052 -1.980515 -1.104903 + 32 1 0 -2.519679 1.867437 0.092725 + 33 1 0 2.311743 1.979780 -0.476807 + 34 6 0 0.582127 4.034056 0.031870 + 35 1 0 -0.332837 4.329186 -0.487200 + 36 1 0 0.691309 4.693111 0.895658 + 37 1 0 1.424758 4.199394 -0.638837 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083437 0.000000 + 3 C 2.121314 1.374809 0.000000 + 4 N 2.644071 2.381122 1.330076 0.000000 + 5 C 4.111900 3.737071 2.454777 1.471806 0.000000 + 6 C 4.755067 4.670192 3.563333 2.354684 1.527712 + 7 C 4.131879 4.380405 3.634524 2.350783 2.382391 + 8 C 2.623066 2.943325 2.465554 1.474721 2.431532 + 9 H 2.287936 2.895494 2.847562 2.131908 3.266709 + 10 H 4.528396 3.951963 2.585281 2.096554 1.090136 + 11 C 4.988316 4.565763 3.368547 2.549472 1.555087 + 12 H 5.768027 5.656508 4.495033 3.288176 2.169253 + 13 H 4.956506 4.864719 3.798707 2.799035 2.159468 + 14 H 4.704288 5.107559 4.498335 3.294162 3.362508 + 15 H 4.521279 4.781404 4.077250 2.791982 2.741846 + 16 H 2.613415 3.012182 2.719961 2.092900 3.042892 + 17 O 6.167214 5.746153 4.494234 3.632988 2.358452 + 18 O 4.721255 4.285808 3.330323 2.791205 2.430093 + 19 H 3.682013 3.380742 2.787193 2.433946 2.815338 + 20 O 2.458740 2.123919 2.438904 2.935289 4.010545 + 21 N 2.972733 2.871612 2.780160 2.679453 3.544169 + 22 H 4.357364 5.269827 6.044744 5.856481 7.063301 + 23 H 6.080548 6.631890 6.499864 5.577151 5.944419 + 24 H 5.858624 6.695778 7.038774 6.397006 7.223552 + 25 C 3.194865 3.547361 3.685154 3.313295 4.248565 + 26 C 4.955248 5.725169 6.036754 5.432379 6.292063 + 27 C 4.349580 4.716720 4.575010 3.837477 4.396147 + 28 C 2.955094 3.613628 4.206646 4.068000 5.252499 + 29 C 3.990278 4.814013 5.396440 5.077425 6.188490 + 30 C 5.103804 5.683667 5.687059 4.897975 5.487799 + 31 H 4.910915 5.087288 4.663659 3.806643 4.002743 + 32 H 2.493985 3.123219 4.017682 4.218778 5.541148 + 33 H 3.083479 2.132905 1.084586 2.051102 2.607534 + 34 C 2.212928 1.487597 2.507792 3.744791 4.958033 + 35 H 2.574453 2.125192 3.268009 4.401862 5.659676 + 36 H 2.576526 2.142459 3.178266 4.357492 5.588887 + 37 H 3.099005 2.138950 2.628403 3.953400 4.923876 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527644 0.000000 + 8 C 2.384372 1.521477 0.000000 + 9 H 3.339946 2.194161 1.088649 0.000000 + 10 H 2.191407 3.321018 3.231690 4.126003 0.000000 + 11 C 2.555943 3.216985 3.498202 4.031683 2.121872 + 12 H 1.085707 2.204796 3.360978 4.214021 2.722979 + 13 H 1.090836 2.161610 2.746787 3.808630 2.391065 + 14 H 2.201532 1.087321 2.175513 2.712610 4.194867 + 15 H 2.161892 1.092947 2.152608 2.410135 3.802822 + 16 H 2.832249 2.176424 1.093054 1.769470 3.585580 + 17 O 2.894097 3.815985 4.443880 5.055289 2.677997 + 18 O 3.569096 3.818663 3.777246 3.995043 3.008129 + 19 H 3.905578 3.703548 3.243832 3.149797 3.515611 + 20 O 5.133414 4.727952 3.621087 3.231147 4.477059 + 21 N 4.510766 3.987015 3.189983 2.755379 4.253293 + 22 H 7.217668 5.865371 5.057709 3.976826 7.929584 + 23 H 5.725650 4.501666 4.861279 4.205239 7.027698 + 24 H 7.035509 5.581029 5.421686 4.467301 8.255100 + 25 C 4.811510 3.862491 3.181420 2.372878 5.135877 + 26 C 6.252640 4.857029 4.580805 3.596866 7.308160 + 27 C 4.656686 3.620689 3.509038 2.831902 5.414987 + 28 C 5.715076 4.599934 3.666760 2.643029 6.080854 + 29 C 6.367922 5.041501 4.339713 3.256318 7.102112 + 30 C 5.448863 4.179155 4.212036 3.414444 6.546703 + 31 H 4.298755 3.534641 3.727759 3.338817 5.013912 + 32 H 6.160969 5.174879 3.997054 3.063059 6.226763 + 33 H 3.941826 4.361089 3.405307 3.880615 2.339264 + 34 C 6.016618 5.850559 4.417315 4.341781 4.946744 + 35 H 6.742110 6.423024 4.985083 4.687727 5.764493 + 36 H 6.490806 6.305380 4.833262 4.798930 5.514256 + 37 H 6.143560 6.230814 4.915231 5.001215 4.713442 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.617917 0.000000 + 13 H 3.449442 1.771840 0.000000 + 14 H 4.249630 2.708667 2.464864 0.000000 + 15 H 3.025814 2.464144 3.056763 1.769265 0.000000 + 16 H 4.353468 3.878675 2.765445 2.427727 3.051863 + 17 O 1.223366 2.482457 3.730384 4.715505 3.579070 + 18 O 1.273226 3.762149 4.486378 4.890393 3.430676 + 19 H 2.305408 4.372720 4.766885 4.742022 3.332572 + 20 O 4.086966 5.885717 5.726741 5.632484 4.639021 + 21 N 3.377930 5.133838 5.279820 4.918895 3.671036 + 22 H 7.373834 7.935025 7.744076 6.042119 5.607346 + 23 H 5.629113 5.860956 6.615848 4.709735 3.574052 + 24 H 7.287238 7.466774 7.712592 5.584881 5.008021 + 25 C 4.177874 5.413989 5.600539 4.589572 3.393424 + 26 C 6.331334 6.732158 6.970211 5.034797 4.274520 + 27 C 4.086104 5.022375 5.576645 4.255510 2.818558 + 28 C 5.436739 6.440209 6.349758 5.126299 4.307968 + 29 C 6.387264 7.026641 6.989311 5.322981 4.674073 + 30 C 5.295260 5.768802 6.304040 4.502838 3.368274 + 31 H 3.377909 4.471048 5.320715 4.282350 2.595017 + 32 H 5.846533 6.983755 6.686851 5.730618 5.051635 + 33 H 3.332487 4.749671 4.134706 5.275870 4.775120 + 34 C 5.693283 6.987769 6.125030 6.566591 6.253256 + 35 H 6.200831 7.683134 6.966088 7.150502 6.682973 + 36 H 6.512432 7.515848 6.434939 6.890797 6.837870 + 37 H 5.556253 7.045637 6.242111 7.032256 6.628871 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.244452 0.000000 + 18 O 4.730687 2.226524 0.000000 + 19 H 4.206051 3.430426 1.333857 0.000000 + 20 O 4.247732 5.289396 3.253159 2.053463 0.000000 + 21 N 4.064065 4.536281 2.491672 1.157853 1.243805 + 22 H 5.402588 8.414057 6.796306 5.574283 4.801296 + 23 H 5.731632 6.176444 5.268807 4.716158 5.627804 + 24 H 5.984352 8.074944 6.844466 5.906968 5.984544 + 25 C 4.059965 5.245180 3.444161 2.236050 2.285086 + 26 C 5.233222 7.184040 5.832364 4.847192 4.921756 + 27 C 4.502963 4.928937 3.491721 2.672187 3.526497 + 28 C 4.270097 6.542554 4.757167 3.484102 2.745300 + 29 C 4.863507 7.399533 5.800471 4.620093 4.128276 + 30 C 5.071474 6.032495 4.825269 4.047601 4.679726 + 31 H 4.802787 4.068657 2.815157 2.385808 3.829614 + 32 H 4.423346 7.021327 5.137691 3.814624 2.462159 + 33 H 3.649233 4.352232 3.325513 3.093558 2.895491 + 34 C 4.362763 6.850883 5.305689 4.433471 2.790033 + 35 H 5.049821 7.392246 5.609205 4.588912 2.650897 + 36 H 4.531864 7.643251 6.251180 5.398654 3.794133 + 37 H 4.921256 6.642621 5.190608 4.528545 3.120621 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.571157 0.000000 + 23 H 4.522498 4.284247 0.000000 + 24 H 5.245536 2.470363 2.474943 0.000000 + 25 C 1.399372 3.376861 3.379776 3.847360 0.000000 + 26 C 4.163990 2.145785 2.149446 1.081649 2.765711 + 27 C 2.387843 3.867174 2.136647 3.384534 1.396392 + 28 C 2.438493 2.138501 3.872889 3.387995 1.394064 + 29 C 3.689650 1.081845 3.391184 2.145454 2.395046 + 30 C 3.656523 3.390681 1.081687 2.147447 2.397987 + 31 H 2.588350 4.950132 2.482317 4.290937 2.146862 + 32 H 2.675811 2.482577 4.953637 4.290489 2.146230 + 33 H 3.331956 7.024496 7.295884 8.003700 4.464784 + 34 C 3.884230 6.067058 7.920455 7.806726 4.667435 + 35 H 3.851305 5.677718 7.862467 7.581875 4.537043 + 36 H 4.829117 6.411501 8.595380 8.276552 5.460679 + 37 H 4.208173 7.012274 8.503231 8.629984 5.228308 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.406144 0.000000 + 28 C 2.409981 2.429356 0.000000 + 29 C 1.389879 2.785341 1.386501 0.000000 + 30 C 1.392282 1.383304 2.791211 2.410741 0.000000 + 31 H 3.396609 1.083145 3.402878 3.868290 2.155335 + 32 H 3.396987 3.403303 1.080956 2.156301 3.871973 + 33 H 6.975860 5.313018 5.100743 6.354497 6.525100 + 34 C 6.851860 5.953135 4.553273 5.776326 6.925512 + 35 H 6.642589 5.905284 4.252643 5.469667 6.824327 + 36 H 7.391862 6.732797 5.171693 6.262866 7.594344 + 37 H 7.631205 6.451882 5.337882 6.632925 7.551401 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285184 0.000000 + 33 H 5.240962 4.866172 0.000000 + 34 C 6.338291 3.784064 2.733199 0.000000 + 35 H 6.381779 3.343471 3.537460 1.092563 0.000000 + 36 H 7.184519 4.351963 3.445524 1.091973 1.758867 + 37 H 6.678150 4.640236 2.395763 1.089593 1.768892 + 36 37 + 36 H 0.000000 + 37 H 1.770983 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.649957 2.242318 1.150954 + 2 6 0 0.179555 2.608909 0.558200 + 3 6 0 1.273572 1.796604 0.375487 + 4 7 0 1.276207 0.497954 0.662899 + 5 6 0 2.431741 -0.367784 0.377501 + 6 6 0 2.404752 -1.383181 1.518616 + 7 6 0 0.909429 -1.529435 1.794866 + 8 6 0 0.403736 -0.098175 1.691600 + 9 1 0 -0.647169 -0.030252 1.415663 + 10 1 0 3.337187 0.239310 0.378286 + 11 6 0 2.400184 -1.056568 -1.016369 + 12 1 0 2.892786 -2.308833 1.229219 + 13 1 0 2.910633 -0.973854 2.394093 + 14 1 0 0.686508 -1.969984 2.763623 + 15 1 0 0.443180 -2.142861 1.019719 + 16 1 0 0.551273 0.450044 2.625653 + 17 8 0 3.243854 -1.923681 -1.197920 + 18 8 0 1.543866 -0.650872 -1.866801 + 19 1 0 0.410190 -0.022824 -1.551349 + 20 8 0 -0.535057 1.776807 -1.260581 + 21 7 0 -0.568340 0.533603 -1.280254 + 22 1 0 -4.573158 0.360753 0.916796 + 23 1 0 -2.694563 -3.316161 -0.225986 + 24 1 0 -4.562187 -2.108938 0.860263 + 25 6 0 -1.664631 -0.136111 -0.725392 + 26 6 0 -3.747210 -1.554909 0.414360 + 27 6 0 -1.650435 -1.531849 -0.765696 + 28 6 0 -2.714712 0.555310 -0.123162 + 29 6 0 -3.753053 -0.165419 0.446735 + 30 6 0 -2.696706 -2.234893 -0.195977 + 31 1 0 -0.822831 -2.041941 -1.243275 + 32 1 0 -2.710662 1.636237 -0.116374 + 33 1 0 2.126772 2.159526 -0.187241 + 34 6 0 0.188164 4.049484 0.187235 + 35 1 0 -0.691968 4.284624 -0.415899 + 36 1 0 0.154631 4.688719 1.071915 + 37 1 0 1.076639 4.303289 -0.390181 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4856895 0.3464949 0.2676125 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1538.1737398276 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1538.1710348131 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1538.1638190369 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45971 LenP2D= 93995. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.02D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999848 -0.003150 0.015583 0.007212 Ang= -2.00 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20015667. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 353. + Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1272 482. + Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 824. + Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2158 1382. + Error on total polarization charges = 0.04375 + SCF Done: E(RM062X) = -879.404673107 A.U. after 12 cycles + NFock= 12 Conv=0.98D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.53 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45971 LenP2D= 93995. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000383602 0.000615787 0.000657620 + 2 6 0.000781329 -0.001086641 -0.000376688 + 3 6 -0.001376061 0.000784793 -0.000311095 + 4 7 0.000963338 -0.001117784 0.002235928 + 5 6 -0.000312480 0.000408800 -0.000698804 + 6 6 -0.000136924 0.000005747 0.000311119 + 7 6 -0.000005031 -0.000192135 -0.000393505 + 8 6 0.000173561 -0.000135703 0.000394002 + 9 1 0.001249509 -0.000275298 0.001224446 + 10 1 0.000193121 0.000001878 0.000098998 + 11 6 -0.001668483 0.000838635 0.002580003 + 12 1 0.000010369 0.000082874 0.000006670 + 13 1 -0.000124448 0.000083587 0.000027972 + 14 1 -0.000028524 -0.000052237 -0.000019731 + 15 1 0.000501441 0.000054174 0.000375217 + 16 1 0.000109284 -0.000044452 0.000067398 + 17 8 0.000463438 0.000373816 -0.000969350 + 18 8 0.000561383 -0.001383862 -0.002063809 + 19 1 -0.000892160 -0.000262377 -0.000850918 + 20 8 -0.000550576 -0.000612307 -0.000557665 + 21 7 0.001657946 0.002220514 0.000811108 + 22 1 0.000017978 -0.000022622 -0.000026317 + 23 1 0.000011442 0.000009518 0.000039833 + 24 1 0.000011144 0.000003843 -0.000021679 + 25 6 -0.000939973 -0.000711951 -0.001130492 + 26 6 0.000208998 -0.000145209 -0.000090573 + 27 6 -0.000160152 0.000480627 -0.000053114 + 28 6 -0.000735578 0.000117878 -0.000646868 + 29 6 0.000198761 0.000335924 -0.000040354 + 30 6 -0.000064687 -0.000016608 -0.000026173 + 31 1 -0.000093637 0.000018553 -0.000071982 + 32 1 -0.000023609 -0.000004500 -0.000036299 + 33 1 0.000013809 -0.000107125 -0.000079149 + 34 6 -0.000233463 -0.000374687 -0.000440440 + 35 1 -0.000032767 0.000120950 0.000010835 + 36 1 -0.000044593 -0.000026131 0.000043938 + 37 1 -0.000087310 0.000013733 0.000019918 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002580003 RMS 0.000677848 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.018175554 RMS 0.002130411 + Search for a saddle point. + Step number 18 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 8 9 10 11 12 + 13 14 15 16 17 + 18 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.21593 -0.00633 0.00212 0.00417 0.00457 + Eigenvalues --- 0.00851 0.01034 0.01636 0.01718 0.01796 + Eigenvalues --- 0.01877 0.01961 0.02101 0.02171 0.02313 + Eigenvalues --- 0.02357 0.02435 0.02513 0.02696 0.02865 + Eigenvalues --- 0.02889 0.03043 0.03541 0.03654 0.03915 + Eigenvalues --- 0.04075 0.04230 0.04302 0.04509 0.04959 + Eigenvalues --- 0.05406 0.05520 0.05592 0.05679 0.05864 + Eigenvalues --- 0.05925 0.06386 0.07074 0.07362 0.08870 + Eigenvalues --- 0.09151 0.09345 0.10409 0.10441 0.10804 + Eigenvalues --- 0.10950 0.11316 0.11975 0.12053 0.12316 + Eigenvalues --- 0.13148 0.14143 0.14436 0.14531 0.15413 + Eigenvalues --- 0.16860 0.17743 0.18071 0.18809 0.18985 + Eigenvalues --- 0.20130 0.21196 0.21732 0.21890 0.23224 + Eigenvalues --- 0.24125 0.24376 0.26866 0.27310 0.27465 + Eigenvalues --- 0.29105 0.30475 0.31550 0.31928 0.32400 + Eigenvalues --- 0.32602 0.32708 0.32956 0.33101 0.33362 + Eigenvalues --- 0.33513 0.33768 0.34127 0.34245 0.35173 + Eigenvalues --- 0.35404 0.35528 0.35575 0.35718 0.35766 + Eigenvalues --- 0.35781 0.36459 0.37061 0.40685 0.41120 + Eigenvalues --- 0.43603 0.45264 0.46455 0.50643 0.51684 + Eigenvalues --- 0.53355 0.59169 0.78485 1.03151 2.16466 + Eigenvectors required to have negative eigenvalues: + R23 R21 D62 R4 D11 + 1 -0.40609 -0.26472 0.25852 0.25529 0.25508 + R2 A65 R22 D4 D17 + 1 -0.25389 0.23864 0.18561 0.16743 -0.16312 + RFO step: Lambda0=1.824898776D-04 Lambda=-6.35039375D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.09987962 RMS(Int)= 0.00130597 + Iteration 2 RMS(Cart)= 0.00347038 RMS(Int)= 0.00002974 + Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00002968 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002968 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04740 -0.00003 0.00000 0.00088 0.00088 2.04828 + R2 2.59801 -0.00106 0.00000 0.00453 0.00453 2.60254 + R3 2.81115 -0.00017 0.00000 0.00079 0.00079 2.81194 + R4 2.51348 0.00005 0.00000 -0.00362 -0.00362 2.50986 + R5 2.04957 0.00003 0.00000 0.00029 0.00029 2.04986 + R6 2.78131 -0.00031 0.00000 -0.00012 -0.00011 2.78119 + R7 2.78682 0.00106 0.00000 0.00449 0.00449 2.79131 + R8 2.88696 0.00079 0.00000 -0.00047 -0.00048 2.88648 + R9 2.06006 0.00016 0.00000 -0.00010 -0.00010 2.05996 + R10 2.93869 0.00245 0.00000 0.00507 0.00507 2.94375 + R11 2.88683 -0.00196 0.00000 -0.00462 -0.00460 2.88223 + R12 2.05169 -0.00007 0.00000 0.00004 0.00004 2.05172 + R13 2.06138 -0.00002 0.00000 0.00025 0.00025 2.06163 + R14 2.87517 -0.00070 0.00000 0.00067 0.00065 2.87583 + R15 2.05474 0.00000 0.00000 -0.00002 -0.00002 2.05472 + R16 2.06537 -0.00054 0.00000 -0.00107 -0.00107 2.06430 + R17 2.05725 -0.00145 0.00000 -0.00326 -0.00326 2.05399 + R18 2.06557 0.00006 0.00000 -0.00072 -0.00072 2.06485 + R19 2.31183 0.00018 0.00000 0.00173 0.00173 2.31356 + R20 2.40605 0.00342 0.00000 -0.00052 -0.00052 2.40553 + R21 2.52062 0.00102 0.00000 0.01988 0.01988 2.54050 + R22 2.18803 0.00074 0.00000 -0.00610 -0.00610 2.18193 + R23 2.35045 -0.00066 0.00000 0.00401 0.00401 2.35446 + R24 2.64443 0.00020 0.00000 -0.00072 -0.00072 2.64371 + R25 2.04439 -0.00004 0.00000 0.00003 0.00003 2.04442 + R26 2.04409 -0.00001 0.00000 0.00003 0.00003 2.04412 + R27 2.04402 -0.00002 0.00000 -0.00001 -0.00001 2.04401 + R28 2.63880 -0.00046 0.00000 -0.00058 -0.00058 2.63822 + R29 2.63440 0.00010 0.00000 0.00058 0.00058 2.63498 + R30 2.62649 0.00013 0.00000 0.00022 0.00022 2.62671 + R31 2.63103 -0.00014 0.00000 -0.00021 -0.00021 2.63083 + R32 2.61407 -0.00008 0.00000 0.00011 0.00011 2.61418 + R33 2.04685 -0.00004 0.00000 0.00004 0.00004 2.04688 + R34 2.62011 -0.00034 0.00000 -0.00040 -0.00040 2.61971 + R35 2.04271 -0.00001 0.00000 0.00007 0.00007 2.04278 + R36 2.06464 0.00006 0.00000 0.00045 0.00045 2.06509 + R37 2.06353 0.00001 0.00000 -0.00051 -0.00051 2.06302 + R38 2.05903 -0.00008 0.00000 -0.00033 -0.00033 2.05870 + A1 2.07379 0.00025 0.00000 0.00036 0.00021 2.07400 + A2 2.05842 -0.00039 0.00000 -0.00334 -0.00348 2.05494 + A3 2.13463 0.00013 0.00000 -0.00230 -0.00244 2.13218 + A4 2.15286 0.00011 0.00000 0.00584 0.00577 2.15863 + A5 2.09121 0.00015 0.00000 -0.00628 -0.00635 2.08486 + A6 2.02336 -0.00030 0.00000 -0.00338 -0.00346 2.01990 + A7 2.13409 -0.00011 0.00000 -0.01137 -0.01137 2.12271 + A8 2.14628 0.00016 0.00000 0.00731 0.00718 2.15346 + A9 1.94118 -0.00006 0.00000 -0.00237 -0.00242 1.93876 + A10 1.80519 -0.00164 0.00000 -0.00154 -0.00155 1.80364 + A11 1.90116 0.00038 0.00000 0.00241 0.00239 1.90354 + A12 2.00249 0.00369 0.00000 -0.00437 -0.00435 1.99814 + A13 1.96522 -0.00036 0.00000 0.00607 0.00610 1.97132 + A14 1.95493 -0.00020 0.00000 -0.00013 -0.00018 1.95476 + A15 1.83813 -0.00175 0.00000 -0.00200 -0.00200 1.83613 + A16 1.78851 0.00196 0.00000 0.00106 0.00103 1.78954 + A17 1.93867 -0.00098 0.00000 -0.00245 -0.00244 1.93623 + A18 1.91971 -0.00022 0.00000 0.00128 0.00129 1.92101 + A19 1.98950 0.00003 0.00000 0.00165 0.00165 1.99115 + A20 1.92275 -0.00116 0.00000 -0.00200 -0.00198 1.92078 + A21 1.90222 0.00039 0.00000 0.00046 0.00046 1.90268 + A22 1.79569 -0.00136 0.00000 -0.00078 -0.00079 1.79490 + A23 1.98295 0.00026 0.00000 0.00083 0.00083 1.98378 + A24 1.92096 0.00039 0.00000 0.00142 0.00142 1.92238 + A25 1.95355 0.00009 0.00000 -0.00154 -0.00153 1.95202 + A26 1.91564 0.00092 0.00000 0.00027 0.00027 1.91591 + A27 1.89339 -0.00028 0.00000 -0.00017 -0.00018 1.89321 + A28 1.80387 0.00070 0.00000 0.00137 0.00136 1.80523 + A29 1.94881 0.00025 0.00000 0.00208 0.00207 1.95088 + A30 1.88966 -0.00025 0.00000 -0.00148 -0.00149 1.88817 + A31 1.97876 -0.00056 0.00000 -0.00850 -0.00847 1.97029 + A32 1.94867 -0.00006 0.00000 0.00589 0.00586 1.95453 + A33 1.89189 -0.00006 0.00000 0.00097 0.00098 1.89286 + A34 2.01857 -0.00618 0.00000 -0.00641 -0.00642 2.01215 + A35 2.06145 0.01375 0.00000 0.01224 0.01223 2.07368 + A36 2.20252 -0.00769 0.00000 -0.00611 -0.00612 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5.906322 5.980126 + 25 C 4.137437 5.343092 3.466161 2.233880 2.282334 + 26 C 5.316952 7.358890 5.866751 4.846343 4.917618 + 27 C 4.559480 5.092204 3.529795 2.675006 3.525634 + 28 C 4.369090 6.632037 4.774081 3.479252 2.739089 + 29 C 4.963132 7.528932 5.824799 4.616153 4.122060 + 30 C 5.134215 6.227088 4.865541 4.049413 4.677552 + 31 H 4.832073 4.246792 2.859348 2.392214 3.831156 + 32 H 4.529563 7.072139 5.145240 3.808354 2.454572 + 33 H 3.640463 4.342339 3.371855 3.107895 2.844571 + 34 C 4.371033 6.838384 5.329475 4.424949 2.751260 + 35 H 5.076533 7.348883 5.593816 4.546953 2.587231 + 36 H 4.542647 7.652941 6.283873 5.389530 3.757001 + 37 H 4.906210 6.633625 5.247640 4.553879 3.086704 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570812 0.000000 + 23 H 4.522557 4.284062 0.000000 + 24 H 5.245755 2.470474 2.474965 0.000000 + 25 C 1.398991 3.377025 3.379927 3.847948 0.000000 + 26 C 4.164205 2.145821 2.149263 1.081643 2.766306 + 27 C 2.387708 3.866645 2.136818 3.384606 1.396086 + 28 C 2.438410 2.138217 3.872726 3.388080 1.394372 + 29 C 3.689399 1.081861 3.390953 2.145627 2.395260 + 30 C 3.656576 3.390428 1.081702 2.147524 2.398210 + 31 H 2.588222 4.949617 2.482239 4.290870 2.146435 + 32 H 2.676064 2.481917 4.953500 4.290351 2.146616 + 33 H 3.317505 6.957604 7.310594 7.977634 4.442660 + 34 C 3.841452 5.871444 7.812839 7.643983 4.567641 + 35 H 3.775351 5.461917 7.715020 7.389154 4.402963 + 36 H 4.782484 6.159893 8.458017 8.066199 5.344330 + 37 H 4.190970 6.845794 8.444675 8.507812 5.163018 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.406090 0.000000 + 28 C 2.410113 2.428893 0.000000 + 29 C 1.389994 2.784793 1.386291 0.000000 + 30 C 1.392173 1.383362 2.791033 2.410454 0.000000 + 31 H 3.396424 1.083164 3.402513 3.867757 2.155194 + 32 H 3.396979 3.403015 1.080991 2.155936 3.871822 + 33 H 6.950191 5.320536 5.044935 6.303380 6.524920 + 34 C 6.699250 5.865612 4.397946 5.603586 6.808471 + 35 H 6.458580 5.778918 4.068792 5.270427 6.670063 + 36 H 7.198081 6.625882 4.986241 6.045938 7.447238 + 37 H 7.519215 6.407715 5.214221 6.494622 7.479643 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285088 0.000000 + 33 H 5.272778 4.786254 0.000000 + 34 C 6.284253 3.609235 2.728266 0.000000 + 35 H 6.285904 3.141888 3.506338 1.092799 0.000000 + 36 H 7.117361 4.147358 3.469136 1.091704 1.759259 + 37 H 6.671037 4.489479 2.386949 1.089416 1.768520 + 36 37 + 36 H 0.000000 + 37 H 1.771060 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.796088 2.114409 1.193781 + 2 6 0 -0.019683 2.541970 0.569892 + 3 6 0 1.144581 1.831732 0.378211 + 4 7 0 1.273893 0.539900 0.658317 + 5 6 0 2.502548 -0.201385 0.331306 + 6 6 0 2.634248 -1.192327 1.486218 + 7 6 0 1.179573 -1.504259 1.822195 + 8 6 0 0.509858 -0.141312 1.723217 + 9 1 0 -0.547925 -0.206557 1.481885 + 10 1 0 3.336294 0.498571 0.274681 + 11 6 0 2.475723 -0.917498 -1.051843 + 12 1 0 3.216087 -2.059460 1.188991 + 13 1 0 3.120199 -0.712889 2.337219 + 14 1 0 1.044638 -1.950934 2.804293 + 15 1 0 0.757005 -2.178862 1.074106 + 16 1 0 0.619481 0.436213 2.644295 + 17 8 0 3.409454 -1.680397 -1.263962 + 18 8 0 1.541941 -0.636619 -1.870114 + 19 1 0 0.374319 -0.062282 -1.532261 + 20 8 0 -0.625913 1.713896 -1.289242 + 21 7 0 -0.621992 0.467974 -1.288638 + 22 1 0 -4.611532 0.240838 0.930439 + 23 1 0 -2.656278 -3.411019 -0.162312 + 24 1 0 -4.547354 -2.228724 0.910749 + 25 6 0 -1.700372 -0.217184 -0.718700 + 26 6 0 -3.746217 -1.663950 0.453408 + 27 6 0 -1.654748 -1.612429 -0.735026 + 28 6 0 -2.762808 0.460024 -0.121298 + 29 6 0 -3.782282 -0.274467 0.464363 + 30 6 0 -2.682613 -2.329712 -0.149628 + 31 1 0 -0.814944 -2.111617 -1.202771 + 32 1 0 -2.784093 1.540744 -0.132869 + 33 1 0 1.945829 2.269062 -0.207798 + 34 6 0 -0.142248 3.977510 0.197886 + 35 1 0 -1.021120 4.123800 -0.434879 + 36 1 0 -0.269405 4.607500 1.080361 + 37 1 0 0.734361 4.320782 -0.350338 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4964221 0.3322193 0.2637226 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1531.8670681540 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1531.8643672892 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1531.8570916640 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45859 LenP2D= 93659. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.21D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999572 0.000724 -0.008133 -0.028102 Ang= 3.35 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20295603. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2581. + Iteration 1 A*A^-1 deviation from orthogonality is 5.00D-15 for 1990 670. + Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2581. + Iteration 1 A^-1*A deviation from orthogonality is 4.62D-15 for 1603 933. + Error on total polarization charges = 0.04351 + SCF Done: E(RM062X) = -879.404515698 A.U. after 13 cycles + NFock= 13 Conv=0.57D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45859 LenP2D= 93659. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000699436 -0.000666652 -0.001043426 + 2 6 0.002900368 0.000720716 -0.000514815 + 3 6 -0.003967840 0.002235438 -0.002936433 + 4 7 0.002432805 -0.001551288 0.003426184 + 5 6 -0.002387018 -0.000328913 -0.001843012 + 6 6 0.001390096 -0.000604438 -0.000420425 + 7 6 -0.000498890 0.000300245 -0.000016804 + 8 6 -0.000424382 0.000320839 -0.001260098 + 9 1 -0.001122829 0.000835864 -0.000385288 + 10 1 0.000113640 -0.000055586 0.000477144 + 11 6 0.000579469 -0.000105366 0.000941066 + 12 1 -0.000026781 -0.000103174 0.000250152 + 13 1 0.000074148 0.000214054 -0.000203878 + 14 1 0.000020580 -0.000073032 -0.000043524 + 15 1 0.000005042 -0.000073710 -0.000050793 + 16 1 0.000186598 -0.000352987 0.000125234 + 17 8 0.000233690 0.000072701 -0.000249762 + 18 8 -0.000255812 -0.000260962 0.001297884 + 19 1 -0.000538705 0.000625051 -0.002540500 + 20 8 0.000490856 -0.004414083 0.003959806 + 21 7 0.000586141 0.002895509 0.000812965 + 22 1 -0.000007466 -0.000023704 -0.000054467 + 23 1 0.000056036 0.000026487 0.000061129 + 24 1 0.000021711 0.000001774 -0.000003664 + 25 6 0.000231436 -0.000487569 -0.000437180 + 26 6 0.000121892 0.000197227 -0.000063234 + 27 6 0.000464022 -0.000359299 0.000817467 + 28 6 -0.000243250 0.000466212 -0.000650861 + 29 6 -0.000027498 -0.000067100 0.000202477 + 30 6 0.000193225 -0.000141741 -0.000217033 + 31 1 -0.000176632 0.000021525 -0.000292445 + 32 1 -0.000126741 -0.000146957 -0.000044580 + 33 1 0.000199568 0.000264629 0.000336444 + 34 6 0.000135984 0.000269180 0.000665109 + 35 1 0.000033820 0.000219249 0.000135858 + 36 1 0.000148531 0.000181514 -0.000043279 + 37 1 -0.000116380 -0.000051655 -0.000193418 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004414083 RMS 0.001106293 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.015998782 RMS 0.002175878 + Search for a saddle point. + Step number 19 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.21593 -0.00632 0.00212 0.00417 0.00457 + Eigenvalues --- 0.00851 0.01033 0.01637 0.01719 0.01796 + Eigenvalues --- 0.01877 0.01961 0.02101 0.02171 0.02313 + Eigenvalues --- 0.02357 0.02435 0.02513 0.02696 0.02865 + Eigenvalues --- 0.02889 0.03043 0.03540 0.03654 0.03915 + Eigenvalues --- 0.04075 0.04230 0.04302 0.04509 0.04959 + Eigenvalues --- 0.05406 0.05520 0.05592 0.05679 0.05864 + Eigenvalues --- 0.05924 0.06386 0.07074 0.07362 0.08870 + Eigenvalues --- 0.09148 0.09345 0.10410 0.10441 0.10807 + Eigenvalues --- 0.10951 0.11316 0.11974 0.12053 0.12315 + Eigenvalues --- 0.13143 0.14143 0.14435 0.14530 0.15404 + Eigenvalues --- 0.16836 0.17733 0.18061 0.18807 0.18984 + Eigenvalues --- 0.20128 0.21188 0.21730 0.21888 0.23224 + Eigenvalues --- 0.24128 0.24378 0.26868 0.27311 0.27465 + Eigenvalues --- 0.29106 0.30476 0.31550 0.31929 0.32400 + Eigenvalues --- 0.32602 0.32707 0.32956 0.33101 0.33362 + Eigenvalues --- 0.33514 0.33768 0.34127 0.34245 0.35173 + Eigenvalues --- 0.35404 0.35528 0.35575 0.35718 0.35766 + Eigenvalues --- 0.35780 0.36458 0.37058 0.40676 0.41119 + Eigenvalues --- 0.43599 0.45264 0.46455 0.50643 0.51683 + Eigenvalues --- 0.53355 0.59159 0.78485 1.03031 2.16410 + Eigenvectors required to have negative eigenvalues: + R23 R21 D62 R4 D11 + 1 0.40607 0.26471 -0.25726 -0.25526 -0.25490 + R2 A65 R22 D4 D17 + 1 0.25387 -0.23927 -0.18561 -0.16714 0.16306 + RFO step: Lambda0=3.375664627D-05 Lambda=-8.37181593D-03. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.485 + Iteration 1 RMS(Cart)= 0.11075971 RMS(Int)= 0.00191852 + Iteration 2 RMS(Cart)= 0.00479767 RMS(Int)= 0.00010128 + Iteration 3 RMS(Cart)= 0.00000827 RMS(Int)= 0.00010122 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010122 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04828 0.00001 0.00000 -0.00062 -0.00062 2.04766 + R2 2.60254 -0.00157 0.00000 -0.01046 -0.01046 2.59207 + R3 2.81194 0.00045 0.00000 -0.00072 -0.00072 2.81122 + R4 2.50986 0.00391 0.00000 0.00702 0.00702 2.51688 + R5 2.04986 0.00002 0.00000 0.00001 0.00001 2.04987 + R6 2.78119 -0.00048 0.00000 -0.00388 -0.00380 2.77740 + R7 2.79131 -0.00136 0.00000 -0.00833 -0.00828 2.78302 + R8 2.88648 -0.00076 0.00000 0.00198 0.00196 2.88844 + R9 2.05996 0.00000 0.00000 0.00065 0.00065 2.06061 + R10 2.94375 -0.00250 0.00000 -0.01019 -0.01019 2.93357 + R11 2.88223 0.00211 0.00000 0.00543 0.00541 2.88764 + R12 2.05172 0.00000 0.00000 -0.00037 -0.00037 2.05136 + R13 2.06163 -0.00002 0.00000 -0.00030 -0.00030 2.06133 + R14 2.87583 0.00127 0.00000 0.00075 0.00067 2.87649 + R15 2.05472 -0.00001 0.00000 0.00011 0.00011 2.05482 + R16 2.06430 0.00007 0.00000 -0.00031 -0.00031 2.06399 + R17 2.05399 0.00123 0.00000 0.00432 0.00432 2.05830 + R18 2.06485 -0.00004 0.00000 0.00114 0.00114 2.06600 + R19 2.31356 0.00015 0.00000 0.00048 0.00048 2.31403 + R20 2.40553 -0.00281 0.00000 0.00014 0.00014 2.40567 + R21 2.54050 -0.00113 0.00000 0.00465 0.00465 2.54515 + R22 2.18193 -0.00138 0.00000 -0.00544 -0.00544 2.17648 + R23 2.35446 -0.00444 0.00000 -0.01228 -0.01228 2.34219 + R24 2.64371 -0.00055 0.00000 0.00194 0.00194 2.64565 + R25 2.04442 -0.00004 0.00000 -0.00021 -0.00021 2.04421 + R26 2.04412 -0.00003 0.00000 -0.00017 -0.00017 2.04396 + R27 2.04401 -0.00002 0.00000 0.00000 0.00000 2.04401 + R28 2.63822 0.00018 0.00000 -0.00050 -0.00050 2.63772 + R29 2.63498 0.00002 0.00000 -0.00042 -0.00042 2.63456 + R30 2.62671 0.00000 0.00000 0.00049 0.00048 2.62719 + R31 2.63083 0.00011 0.00000 -0.00032 -0.00033 2.63050 + R32 2.61418 -0.00033 0.00000 -0.00023 -0.00023 2.61394 + R33 2.04688 0.00001 0.00000 -0.00023 -0.00023 2.04666 + R34 2.61971 0.00002 0.00000 -0.00056 -0.00056 2.61915 + R35 2.04278 -0.00016 0.00000 -0.00033 -0.00033 2.04244 + R36 2.06509 -0.00004 0.00000 0.00002 0.00002 2.06511 + R37 2.06302 0.00007 0.00000 0.00054 0.00054 2.06356 + R38 2.05870 0.00001 0.00000 0.00030 0.00030 2.05900 + A1 2.07400 -0.00020 0.00000 0.00171 0.00155 2.07555 + A2 2.05494 0.00019 0.00000 0.00204 0.00188 2.05682 + A3 2.13218 0.00003 0.00000 0.00271 0.00255 2.13473 + A4 2.15863 0.00348 0.00000 0.00243 0.00224 2.16086 + A5 2.08486 -0.00193 0.00000 0.00494 0.00474 2.08960 + A6 2.01990 -0.00132 0.00000 -0.00052 -0.00073 2.01917 + A7 2.12271 -0.00248 0.00000 0.01273 0.01236 2.13508 + A8 2.15346 0.00215 0.00000 -0.00208 -0.00266 2.15080 + A9 1.93876 0.00051 0.00000 0.00621 0.00607 1.94484 + A10 1.80364 0.00151 0.00000 -0.00129 -0.00124 1.80240 + A11 1.90354 -0.00093 0.00000 -0.00141 -0.00151 1.90204 + A12 1.99814 -0.00235 0.00000 0.01472 0.01470 2.01284 + A13 1.97132 0.00009 0.00000 -0.01259 -0.01257 1.95875 + A14 1.95476 0.00115 0.00000 0.00342 0.00325 1.95800 + A15 1.83613 0.00041 0.00000 -0.00312 -0.00310 1.83303 + A16 1.78954 -0.00204 0.00000 -0.00195 -0.00196 1.78758 + A17 1.93623 0.00103 0.00000 0.00474 0.00475 1.94098 + A18 1.92101 0.00018 0.00000 -0.00386 -0.00386 1.91715 + A19 1.99115 0.00031 0.00000 -0.00058 -0.00062 1.99053 + A20 1.92078 0.00085 0.00000 0.00096 0.00099 1.92177 + A21 1.90268 -0.00036 0.00000 0.00042 0.00042 1.90309 + A22 1.79490 0.00108 0.00000 0.00006 0.00003 1.79493 + A23 1.98378 -0.00030 0.00000 -0.00127 -0.00127 1.98251 + A24 1.92238 -0.00036 0.00000 -0.00225 -0.00223 1.92015 + A25 1.95202 -0.00021 0.00000 0.00122 0.00123 1.95324 + A26 1.91591 -0.00038 0.00000 0.00302 0.00303 1.91894 + A27 1.89321 0.00018 0.00000 -0.00061 -0.00062 1.89259 + A28 1.80523 -0.00099 0.00000 -0.00222 -0.00213 1.80310 + A29 1.95088 -0.00009 0.00000 -0.00194 -0.00200 1.94889 + A30 1.88817 0.00048 0.00000 0.00321 0.00318 1.89135 + A31 1.97029 0.00108 0.00000 0.01160 0.01163 1.98193 + A32 1.95453 -0.00034 0.00000 -0.00828 -0.00835 1.94618 + A33 1.89286 -0.00017 0.00000 -0.00264 -0.00260 1.89026 + A34 2.01215 0.00537 0.00000 0.00195 0.00191 2.01406 + A35 2.07368 -0.01092 0.00000 -0.00230 -0.00235 2.07133 + A36 2.19640 0.00554 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0.00079 0.00079 2.08750 + A55 2.10275 -0.00003 0.00000 -0.00083 -0.00084 2.10191 + A56 2.09639 0.00007 0.00000 0.00045 0.00045 2.09684 + A57 2.08894 0.00005 0.00000 0.00027 0.00027 2.08920 + A58 2.09786 -0.00012 0.00000 -0.00072 -0.00072 2.09714 + A59 1.91787 0.00025 0.00000 0.00310 0.00310 1.92097 + A60 1.94360 0.00024 0.00000 0.00091 0.00091 1.94451 + A61 1.94283 -0.00011 0.00000 -0.00076 -0.00076 1.94208 + A62 1.87248 -0.00019 0.00000 -0.00195 -0.00195 1.87053 + A63 1.88975 -0.00013 0.00000 -0.00100 -0.00100 1.88875 + A64 1.89513 -0.00006 0.00000 -0.00043 -0.00043 1.89469 + A65 3.14599 -0.00153 0.00000 -0.03459 -0.03444 3.11155 + A66 3.08869 0.01358 0.00000 0.07823 0.07812 3.16681 + D1 0.26913 -0.00149 0.00000 -0.04145 -0.04149 0.22764 + D2 -3.09427 -0.00043 0.00000 -0.00366 -0.00363 -3.09790 + D3 -3.10177 -0.00137 0.00000 -0.00813 -0.00817 -3.10993 + D4 -0.18198 -0.00031 0.00000 0.02966 0.02970 -0.15228 + D5 -1.13901 0.00016 0.00000 0.06092 0.06092 -1.07809 + D6 0.93329 0.00022 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3.432150 + 26 C 6.322853 6.778967 7.061097 5.154022 4.325386 + 27 C 4.063745 5.044293 5.621283 4.335659 2.871142 + 28 C 5.443353 6.484852 6.425108 5.208371 4.347714 + 29 C 6.390487 7.078926 7.083823 5.429971 4.719379 + 30 C 5.275810 5.802479 6.373221 4.612187 3.425006 + 31 H 3.339937 4.477032 5.340791 4.345339 2.647163 + 32 H 5.861113 7.029832 6.760817 5.799693 5.084186 + 33 H 3.316389 4.750158 4.138314 5.278701 4.771160 + 34 C 5.684630 6.989970 6.126468 6.576288 6.258234 + 35 H 6.190923 7.683347 6.965789 7.158057 6.685614 + 36 H 6.508370 7.525291 6.444178 6.910205 6.850836 + 37 H 5.540784 7.043655 6.241388 7.038346 6.629090 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.249181 0.000000 + 18 O 4.755031 2.223665 0.000000 + 19 H 4.258125 3.448044 1.346837 0.000000 + 20 O 4.253558 5.292729 3.267448 2.049874 0.000000 + 21 N 4.100047 4.539141 2.498114 1.151746 1.239432 + 22 H 5.557900 8.425575 6.794704 5.570401 4.801477 + 23 H 5.837558 6.151515 5.237268 4.705186 5.625936 + 24 H 6.132197 8.068823 6.825847 5.898150 5.982253 + 25 C 4.144315 5.243189 3.437462 2.227671 2.284837 + 26 C 5.373170 7.178452 5.815230 4.838099 4.919447 + 27 C 4.587890 4.911273 3.466866 2.659492 3.524515 + 28 C 4.389935 6.551464 4.757970 3.479709 2.745099 + 29 C 5.008186 7.405381 5.794704 4.614339 4.127281 + 30 C 5.185496 6.016238 4.800194 4.036943 4.677917 + 31 H 4.858991 4.036916 2.777523 2.370161 3.826665 + 32 H 4.534170 7.037408 5.146843 3.812483 2.462825 + 33 H 3.663038 4.331696 3.306016 3.080588 2.877582 + 34 C 4.381300 6.838192 5.302557 4.428583 2.778423 + 35 H 5.066345 7.379743 5.604989 4.575205 2.637385 + 36 H 4.558277 7.634590 6.252725 5.402891 3.784064 + 37 H 4.938531 6.620723 5.175219 4.509902 3.107353 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569569 0.000000 + 23 H 4.523353 4.284478 0.000000 + 24 H 5.243772 2.469917 2.474331 0.000000 + 25 C 1.400015 3.376018 3.378814 3.844820 0.000000 + 26 C 4.162221 2.145984 2.149309 1.081645 2.763176 + 27 C 2.388633 3.867661 2.136796 3.383658 1.395821 + 28 C 2.437026 2.138342 3.873749 3.387265 1.394149 + 29 C 3.687916 1.081750 3.392007 2.145342 2.393738 + 30 C 3.656731 3.391227 1.081615 2.146824 2.396765 + 31 H 2.589563 4.950491 2.483198 4.290457 2.146438 + 32 H 2.673187 2.483345 4.954326 4.290228 2.146466 + 33 H 3.313145 7.085581 7.298213 8.040901 4.473276 + 34 C 3.882066 6.170769 7.962495 7.885845 4.703830 + 35 H 3.843356 5.755113 7.892522 7.639710 4.560837 + 36 H 4.834943 6.554710 8.664271 8.392915 5.513718 + 37 H 4.193998 7.095071 8.521825 8.686425 5.247058 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405337 0.000000 + 28 C 2.409499 2.430445 0.000000 + 29 C 1.390250 2.785930 1.385993 0.000000 + 30 C 1.392001 1.383239 2.792145 2.411736 0.000000 + 31 H 3.396081 1.083045 3.403569 3.868752 2.155589 + 32 H 3.396866 3.403919 1.080815 2.156249 3.872738 + 33 H 7.007791 5.307171 5.140282 6.400879 6.535353 + 34 C 6.923389 5.981177 4.626169 5.861750 6.973505 + 35 H 6.694358 5.923740 4.304716 5.532108 6.858357 + 36 H 7.496349 6.780319 5.268577 6.381520 7.668945 + 37 H 7.680389 6.459231 5.391181 6.697005 7.576928 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285195 0.000000 + 33 H 5.211568 4.917619 0.000000 + 34 C 6.344300 3.871429 2.728034 0.000000 + 35 H 6.383861 3.408240 3.528241 1.092807 0.000000 + 36 H 7.206010 4.461236 3.446580 1.091988 1.758229 + 37 H 6.662919 4.708545 2.390091 1.089573 1.768014 + 36 37 + 36 H 0.000000 + 37 H 1.771144 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.523783 2.310341 1.195891 + 2 6 0 0.285752 2.628194 0.549547 + 3 6 0 1.336748 1.773646 0.333612 + 4 7 0 1.321553 0.482712 0.660943 + 5 6 0 2.432625 -0.423358 0.337399 + 6 6 0 2.422975 -1.418555 1.497483 + 7 6 0 0.935920 -1.514554 1.835801 + 8 6 0 0.470596 -0.069209 1.728713 + 9 1 0 -0.587758 0.030925 1.491578 + 10 1 0 3.358186 0.151583 0.294812 + 11 6 0 2.333692 -1.129495 -1.041533 + 12 1 0 2.872731 -2.363248 1.208256 + 13 1 0 2.974246 -1.006272 2.343644 + 14 1 0 0.739748 -1.932125 2.820441 + 15 1 0 0.422103 -2.127505 1.092013 + 16 1 0 0.670117 0.485389 2.649512 + 17 8 0 3.157535 -2.013647 -1.239122 + 18 8 0 1.473691 -0.711215 -1.881794 + 19 1 0 0.353998 -0.033009 -1.565101 + 20 8 0 -0.528263 1.784706 -1.219392 + 21 7 0 -0.590198 0.547240 -1.251534 + 22 1 0 -4.610708 0.434740 0.917292 + 23 1 0 -2.773180 -3.271689 -0.197444 + 24 1 0 -4.630200 -2.034684 0.871952 + 25 6 0 -1.697363 -0.108360 -0.699794 + 26 6 0 -3.804924 -1.493432 0.429323 + 27 6 0 -1.701316 -1.503679 -0.737027 + 28 6 0 -2.742444 0.600942 -0.109584 + 29 6 0 -3.793522 -0.103487 0.456095 + 30 6 0 -2.760615 -2.190453 -0.171715 + 31 1 0 -0.879264 -2.025818 -1.210935 + 32 1 0 -2.723998 1.681599 -0.108705 + 33 1 0 2.173382 2.093843 -0.278101 + 34 6 0 0.323888 4.056287 0.134637 + 35 1 0 -0.572194 4.303853 -0.439799 + 36 1 0 0.346541 4.722293 0.999715 + 37 1 0 1.194773 4.264457 -0.486165 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4822117 0.3432028 0.2650577 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.9761564204 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.9734523753 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.9661344280 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45908 LenP2D= 93759. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.11D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999210 0.003780 0.001312 0.039543 Ang= 4.56 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20015667. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 934. + Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1700 94. + Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 228. + Iteration 1 A^-1*A deviation from orthogonality is 7.51D-15 for 1909 1855. + Error on total polarization charges = 0.04363 + SCF Done: E(RM062X) = -879.404868678 A.U. after 13 cycles + NFock= 13 Conv=0.58D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.59 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45908 LenP2D= 93759. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000151762 0.000265709 0.000297852 + 2 6 -0.001374132 0.000047925 0.001351015 + 3 6 0.001914542 -0.002653692 0.000849194 + 4 7 -0.000445938 0.001404961 -0.000884959 + 5 6 0.000646961 0.000056950 0.001070246 + 6 6 -0.000699720 0.000301346 0.000231439 + 7 6 0.000169615 -0.000140748 0.000020153 + 8 6 -0.000224664 -0.000287329 0.000334487 + 9 1 0.000431999 -0.000334470 0.000257920 + 10 1 -0.000031061 0.000175904 -0.000045347 + 11 6 0.000619298 0.001122594 -0.001407474 + 12 1 -0.000039478 0.000055271 -0.000076203 + 13 1 -0.000035640 -0.000072337 0.000069696 + 14 1 -0.000008793 -0.000019348 -0.000015129 + 15 1 -0.000011882 0.000125229 -0.000095950 + 16 1 0.000026446 0.000111227 -0.000032822 + 17 8 -0.000354640 -0.000330524 0.000302579 + 18 8 -0.000482969 -0.000749588 -0.000690277 + 19 1 -0.000301245 0.000119882 0.001506533 + 20 8 -0.000655619 0.003671655 -0.002873563 + 21 7 0.000877224 -0.002282489 -0.000210342 + 22 1 -0.000008336 0.000003064 0.000014281 + 23 1 -0.000014566 -0.000014567 0.000001194 + 24 1 -0.000004032 0.000005647 0.000010117 + 25 6 0.000100327 0.000045159 0.000544477 + 26 6 -0.000088041 -0.000126614 0.000010212 + 27 6 0.000073990 0.000304729 -0.000051870 + 28 6 0.000132253 -0.000319459 0.000038554 + 29 6 0.000052348 0.000008618 -0.000106354 + 30 6 -0.000200058 0.000080028 0.000084532 + 31 1 0.000076773 -0.000037279 0.000108588 + 32 1 0.000084321 0.000139199 0.000073636 + 33 1 -0.000095506 -0.000175924 -0.000236359 + 34 6 -0.000158312 -0.000284058 -0.000615259 + 35 1 -0.000081316 -0.000116737 0.000053456 + 36 1 -0.000006975 -0.000130357 0.000052839 + 37 1 -0.000034938 0.000030421 0.000058905 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003671655 RMS 0.000724915 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.008784295 RMS 0.001429549 + Search for a saddle point. + Step number 20 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 8 9 10 11 12 + 13 14 15 16 17 + 18 19 20 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.19420 -0.02078 -0.00194 0.00033 0.00457 + Eigenvalues --- 0.00927 0.01054 0.01646 0.01713 0.01803 + Eigenvalues --- 0.01877 0.01968 0.02090 0.02173 0.02345 + Eigenvalues --- 0.02364 0.02451 0.02562 0.02704 0.02866 + Eigenvalues --- 0.02890 0.03153 0.03545 0.03814 0.03917 + Eigenvalues --- 0.04072 0.04232 0.04350 0.04530 0.05098 + Eigenvalues --- 0.05469 0.05514 0.05593 0.05759 0.05920 + Eigenvalues --- 0.06083 0.06486 0.07095 0.07358 0.08876 + Eigenvalues --- 0.09216 0.09401 0.10434 0.10574 0.10805 + Eigenvalues --- 0.11021 0.11336 0.11990 0.12053 0.12316 + Eigenvalues --- 0.13170 0.14209 0.14434 0.14607 0.15467 + Eigenvalues --- 0.17040 0.17780 0.18246 0.18816 0.18989 + Eigenvalues --- 0.20223 0.21250 0.21900 0.21947 0.23245 + Eigenvalues --- 0.24207 0.24494 0.26830 0.27350 0.27472 + Eigenvalues --- 0.29317 0.30507 0.31586 0.31947 0.32423 + Eigenvalues --- 0.32608 0.32758 0.32974 0.33106 0.33363 + Eigenvalues --- 0.33516 0.33769 0.34128 0.34247 0.35183 + Eigenvalues --- 0.35404 0.35530 0.35576 0.35724 0.35773 + Eigenvalues --- 0.35784 0.36502 0.37204 0.40737 0.41134 + Eigenvalues --- 0.43604 0.45267 0.46458 0.50643 0.51710 + Eigenvalues --- 0.53422 0.59332 0.78508 1.05535 2.19734 + Eigenvectors required to have negative eigenvalues: + R23 D62 A65 R21 R2 + 1 0.40486 -0.28212 -0.26315 0.25591 0.25453 + R4 D11 R22 D4 A35 + 1 -0.25419 -0.25147 -0.18038 -0.16597 -0.15698 + RFO step: Lambda0=8.677177467D-06 Lambda=-2.08466192D-02. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.928 + Iteration 1 RMS(Cart)= 0.07377039 RMS(Int)= 0.00183129 + Iteration 2 RMS(Cart)= 0.00316623 RMS(Int)= 0.00008373 + Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00008367 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008367 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04766 0.00003 0.00000 0.00072 0.00072 2.04838 + R2 2.59207 0.00122 0.00000 0.00257 0.00257 2.59465 + R3 2.81122 -0.00036 0.00000 -0.00075 -0.00075 2.81047 + R4 2.51688 -0.00331 0.00000 -0.00528 -0.00528 2.51160 + R5 2.04987 0.00004 0.00000 0.00012 0.00012 2.05000 + R6 2.77740 0.00005 0.00000 -0.00260 -0.00257 2.77483 + R7 2.78302 0.00071 0.00000 -0.00013 -0.00011 2.78291 + R8 2.88844 0.00047 0.00000 0.00133 0.00134 2.88978 + R9 2.06061 0.00006 0.00000 0.00045 0.00045 2.06106 + R10 2.93357 0.00153 0.00000 0.01487 0.01487 2.94843 + R11 2.88764 -0.00117 0.00000 -0.00085 -0.00091 2.88673 + R12 2.05136 -0.00004 0.00000 -0.00073 -0.00073 2.05063 + R13 2.06133 0.00000 0.00000 0.00040 0.00040 2.06173 + R14 2.87649 -0.00085 0.00000 -0.00104 -0.00105 2.87544 + R15 2.05482 -0.00001 0.00000 -0.00009 -0.00009 2.05474 + R16 2.06399 -0.00000 0.00000 0.00018 0.00018 2.06416 + R17 2.05830 -0.00051 0.00000 -0.00123 -0.00123 2.05707 + R18 2.06600 0.00004 0.00000 0.00081 0.00081 2.06680 + R19 2.31403 -0.00003 0.00000 0.00185 0.00185 2.31588 + R20 2.40567 0.00142 0.00000 -0.00569 -0.00569 2.39998 + R21 2.54515 0.00053 0.00000 0.06714 0.06714 2.61230 + R22 2.17648 -0.00030 0.00000 -0.04600 -0.04600 2.13048 + R23 2.34219 0.00356 0.00000 0.00298 0.00298 2.34517 + R24 2.64565 0.00017 0.00000 -0.00349 -0.00349 2.64216 + R25 2.04421 0.00001 0.00000 -0.00003 -0.00003 2.04418 + R26 2.04396 0.00002 0.00000 -0.00001 -0.00001 2.04394 + R27 2.04401 0.00001 0.00000 -0.00001 -0.00001 2.04400 + R28 2.63772 -0.00016 0.00000 -0.00052 -0.00052 2.63720 + R29 2.63456 -0.00015 0.00000 -0.00096 -0.00096 2.63360 + R30 2.62719 -0.00002 0.00000 0.00013 0.00013 2.62732 + R31 2.63050 -0.00010 0.00000 -0.00010 -0.00011 2.63039 + R32 2.61394 0.00023 0.00000 0.00049 0.00049 2.61443 + R33 2.04666 0.00002 0.00000 0.00032 0.00032 2.04698 + R34 2.61915 0.00001 0.00000 -0.00023 -0.00023 2.61891 + R35 2.04244 0.00014 0.00000 0.00069 0.00069 2.04313 + R36 2.06511 0.00002 0.00000 -0.00167 -0.00167 2.06344 + R37 2.06356 -0.00004 0.00000 0.00138 0.00138 2.06494 + R38 2.05900 -0.00006 0.00000 -0.00035 -0.00035 2.05865 + A1 2.07555 0.00006 0.00000 0.00582 0.00532 2.08087 + A2 2.05682 -0.00016 0.00000 0.00144 0.00092 2.05774 + A3 2.13473 0.00013 0.00000 0.00259 0.00209 2.13682 + A4 2.16086 -0.00252 0.00000 0.00712 0.00699 2.16785 + A5 2.08960 0.00142 0.00000 -0.00011 -0.00024 2.08936 + A6 2.01917 0.00100 0.00000 -0.00246 -0.00260 2.01657 + A7 2.13508 0.00162 0.00000 -0.00266 -0.00285 2.13222 + A8 2.15080 -0.00153 0.00000 0.00980 0.00971 2.16051 + A9 1.94484 -0.00009 0.00000 0.00156 0.00147 1.94631 + A10 1.80240 -0.00098 0.00000 -0.00410 -0.00408 1.79832 + A11 1.90204 0.00058 0.00000 -0.00564 -0.00571 1.89633 + A12 2.01284 0.00150 0.00000 0.02067 0.02066 2.03350 + A13 1.95875 -0.00005 0.00000 -0.00462 -0.00468 1.95408 + A14 1.95800 -0.00099 0.00000 -0.00745 -0.00743 1.95057 + A15 1.83303 -0.00000 0.00000 0.00089 0.00085 1.83389 + A16 1.78758 0.00116 0.00000 -0.00157 -0.00161 1.78596 + A17 1.94098 -0.00058 0.00000 0.00323 0.00325 1.94423 + A18 1.91715 -0.00010 0.00000 -0.00270 -0.00271 1.91444 + A19 1.99053 -0.00022 0.00000 0.00314 0.00315 1.99368 + A20 1.92177 -0.00045 0.00000 -0.00382 -0.00383 1.91794 + A21 1.90309 0.00021 0.00000 0.00131 0.00131 1.90440 + A22 1.79493 -0.00059 0.00000 -0.00478 -0.00482 1.79011 + A23 1.98251 0.00016 0.00000 0.00057 0.00060 1.98310 + A24 1.92015 0.00019 0.00000 -0.00032 -0.00033 1.91982 + A25 1.95324 0.00012 0.00000 0.00355 0.00357 1.95681 + A26 1.91894 0.00019 0.00000 -0.00002 -0.00002 1.91892 + A27 1.89259 -0.00007 0.00000 0.00078 0.00077 1.89337 + A28 1.80310 0.00045 0.00000 -0.00319 -0.00320 1.79990 + A29 1.94889 0.00007 0.00000 0.00249 0.00250 1.95139 + A30 1.89135 -0.00023 0.00000 0.00060 0.00057 1.89192 + A31 1.98193 -0.00057 0.00000 0.00682 0.00679 1.98871 + A32 1.94618 0.00022 0.00000 -0.00545 -0.00541 1.94077 + A33 1.89026 0.00007 0.00000 -0.00149 -0.00148 1.88878 + A34 2.01406 -0.00303 0.00000 -0.01160 -0.01177 2.00228 + A35 2.07133 0.00645 0.00000 0.00774 0.00756 2.07890 + A36 2.19597 -0.00334 0.00000 0.00582 0.00565 2.20161 + A37 2.17959 0.00873 0.00000 0.00379 0.00379 2.18338 + A38 2.05906 -0.00021 0.00000 0.00697 0.00675 2.06581 + A39 2.11728 0.00030 0.00000 -0.00716 -0.00736 2.10992 + A40 2.09075 0.00001 0.00000 0.00655 0.00638 2.09712 + A41 2.04861 0.00020 0.00000 0.00228 0.00227 2.05088 + A42 2.11930 -0.00010 0.00000 -0.00396 -0.00397 2.11533 + A43 2.11502 -0.00010 0.00000 0.00175 0.00175 2.11678 + A44 2.09285 0.00007 0.00000 -0.00019 -0.00019 2.09267 + A45 2.09270 0.00008 0.00000 -0.00004 -0.00004 2.09266 + A46 2.09761 -0.00014 0.00000 0.00023 0.00023 2.09784 + A47 2.08012 0.00003 0.00000 -0.00127 -0.00128 2.07884 + A48 2.08455 0.00001 0.00000 0.00089 0.00088 2.08543 + A49 2.11850 -0.00004 0.00000 0.00036 0.00035 2.11886 + A50 2.07451 0.00012 0.00000 -0.00074 -0.00074 2.07377 + A51 2.09007 -0.00007 0.00000 -0.00021 -0.00021 2.08986 + A52 2.11857 -0.00004 0.00000 0.00098 0.00097 2.11954 + A53 2.09377 -0.00003 0.00000 -0.00042 -0.00042 2.09334 + A54 2.08750 -0.00001 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6.838574 5.876413 5.983549 + 25 C 4.132218 5.276670 3.447139 2.201002 2.288735 + 26 C 5.282343 7.236525 5.827413 4.815460 4.920975 + 27 C 4.460925 4.940974 3.470746 2.638000 3.527754 + 28 C 4.449746 6.600151 4.771892 3.453830 2.746308 + 29 C 5.016626 7.464953 5.809644 4.589670 4.128167 + 30 C 5.031065 6.061270 4.807571 4.017049 4.680547 + 31 H 4.695731 4.046919 2.772915 2.355892 3.830600 + 32 H 4.677311 7.083280 5.160620 3.786871 2.461816 + 33 H 3.685666 4.310148 3.321823 3.078859 2.868338 + 34 C 4.414908 6.840850 5.348706 4.447975 2.824164 + 35 H 5.068193 7.443498 5.714724 4.645158 2.725645 + 36 H 4.599968 7.594571 6.278221 5.424511 3.865830 + 37 H 4.998281 6.597646 5.170296 4.465493 3.032774 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.565099 0.000000 + 23 H 4.523278 4.284173 0.000000 + 24 H 5.240747 2.469400 2.474065 0.000000 + 25 C 1.398170 3.375247 3.378138 3.843479 0.000000 + 26 C 4.159194 2.145772 2.149146 1.081637 2.761843 + 27 C 2.388470 3.868143 2.137070 3.383885 1.395548 + 28 C 2.432259 2.138521 3.873901 3.387083 1.393640 + 29 C 3.683625 1.081733 3.392066 2.145282 2.392670 + 30 C 3.655611 3.391154 1.081608 2.146744 2.395854 + 31 H 2.591904 4.951098 2.483959 4.290953 2.146872 + 32 H 2.666983 2.484759 4.954861 4.290903 2.146183 + 33 H 3.277032 7.030369 7.195486 7.951898 4.411474 + 34 C 3.885470 6.084476 7.864555 7.774512 4.659986 + 35 H 3.890520 5.601898 7.815627 7.502871 4.533740 + 36 H 4.865281 6.564576 8.590123 8.340133 5.516483 + 37 H 4.114758 6.954535 8.389769 8.537130 5.136783 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405583 0.000000 + 28 C 2.409395 2.430964 0.000000 + 29 C 1.390317 2.786435 1.385869 0.000000 + 30 C 1.391945 1.383499 2.792303 2.411904 0.000000 + 31 H 3.396562 1.083216 3.404189 3.869390 2.156176 + 32 H 3.397508 3.404373 1.081180 2.157020 3.873270 + 33 H 6.923301 5.220952 5.090703 6.336401 6.441789 + 34 C 6.823918 5.915173 4.570833 5.776759 6.882647 + 35 H 6.576965 5.888290 4.220042 5.406140 6.779730 + 36 H 7.454619 6.741432 5.293938 6.376515 7.613540 + 37 H 7.537780 6.344111 5.266425 6.558063 7.445086 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285536 0.000000 + 33 H 5.123991 4.892087 0.000000 + 34 C 6.291197 3.842681 2.729517 0.000000 + 35 H 6.382215 3.322693 3.572278 1.091924 0.000000 + 36 H 7.160163 4.537943 3.397380 1.092718 1.757394 + 37 H 6.564593 4.591971 2.401997 1.089389 1.768907 + 36 37 + 36 H 0.000000 + 37 H 1.770442 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.684791 2.228416 1.257630 + 2 6 0 0.121458 2.609655 0.641527 + 3 6 0 1.208248 1.809414 0.389122 + 4 7 0 1.272447 0.517802 0.695827 + 5 6 0 2.436519 -0.309736 0.354870 + 6 6 0 2.462359 -1.347916 1.477359 + 7 6 0 0.976840 -1.543914 1.774613 + 8 6 0 0.439500 -0.121074 1.728661 + 9 1 0 -0.620638 -0.056672 1.490089 + 10 1 0 3.326590 0.320562 0.361683 + 11 6 0 2.425364 -0.980891 -1.053600 + 12 1 0 2.977832 -2.251642 1.168959 + 13 1 0 2.964090 -0.931227 2.351978 + 14 1 0 0.783465 -2.023852 2.730923 + 15 1 0 0.514076 -2.142614 0.986866 + 16 1 0 0.608573 0.396344 2.677285 + 17 8 0 3.325022 -1.791380 -1.242281 + 18 8 0 1.539175 -0.635977 -1.895407 + 19 1 0 0.350502 -0.002815 -1.583791 + 20 8 0 -0.599180 1.773330 -1.294237 + 21 7 0 -0.594104 0.532413 -1.280007 + 22 1 0 -4.664403 0.265289 0.769735 + 23 1 0 -2.549456 -3.363812 -0.073327 + 24 1 0 -4.518285 -2.197843 0.867536 + 25 6 0 -1.668930 -0.168043 -0.724138 + 26 6 0 -3.716430 -1.627421 0.418551 + 27 6 0 -1.578689 -1.560048 -0.682518 + 28 6 0 -2.777222 0.501036 -0.208140 + 29 6 0 -3.797854 -0.240505 0.365496 + 30 6 0 -2.609165 -2.284488 -0.110352 + 31 1 0 -0.711281 -2.051032 -1.106659 + 32 1 0 -2.827947 1.579430 -0.266842 + 33 1 0 2.025880 2.187875 -0.215083 + 34 6 0 0.076795 4.042436 0.245282 + 35 1 0 -0.877403 4.269157 -0.234719 + 36 1 0 0.163861 4.699592 1.113958 + 37 1 0 0.878045 4.284527 -0.451969 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4856698 0.3426134 0.2665394 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1534.2887570687 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1534.2860464075 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1534.2787873969 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45944 LenP2D= 93914. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.03D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999657 -0.007708 0.005075 -0.024504 Ang= -3.00 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20062188. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 117. + Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1270 461. + Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 223. + Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1964 1757. + Error on total polarization charges = 0.04339 + SCF Done: E(RM062X) = -879.404153407 A.U. after 13 cycles + NFock= 13 Conv=0.96D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.56 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45944 LenP2D= 93914. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000216644 -0.000158139 0.000113237 + 2 6 0.002053942 -0.002071980 -0.003927876 + 3 6 -0.001673743 0.007783135 0.002462039 + 4 7 -0.003742219 -0.004643091 -0.003262283 + 5 6 0.002941860 -0.000766007 -0.000117341 + 6 6 -0.000713400 0.000449955 0.000346003 + 7 6 0.000215469 -0.000405938 -0.000090014 + 8 6 0.001539768 0.000483467 0.000796616 + 9 1 0.000034841 -0.000311586 -0.000018866 + 10 1 -0.000044566 -0.000210921 -0.000373612 + 11 6 -0.001225855 -0.000552461 0.003014308 + 12 1 -0.000062721 -0.000036295 -0.000183174 + 13 1 0.000090255 -0.000345706 0.000097377 + 14 1 -0.000118513 0.000181629 0.000134574 + 15 1 0.000419128 0.000009567 0.000440436 + 16 1 -0.000176816 0.000357118 -0.000193775 + 17 8 0.000472822 0.000736649 -0.000856039 + 18 8 -0.000563592 0.000857132 -0.000247083 + 19 1 0.003087209 -0.000511296 0.000954166 + 20 8 0.001322645 -0.009891676 0.005061592 + 21 7 -0.003539393 0.007139059 -0.003471353 + 22 1 0.000072637 0.000041052 -0.000022466 + 23 1 -0.000005075 0.000053572 -0.000108960 + 24 1 -0.000009521 -0.000013795 -0.000047356 + 25 6 -0.000570087 0.000596841 -0.001173029 + 26 6 0.000236628 0.000038268 -0.000072100 + 27 6 -0.001037182 -0.000536804 -0.001031903 + 28 6 0.000057188 0.000511690 0.001332390 + 29 6 0.000043607 0.000403734 -0.000060266 + 30 6 0.000477263 -0.000130272 -0.000064242 + 31 1 0.000013908 0.000079515 0.000182830 + 32 1 -0.000022841 -0.000261562 -0.000042508 + 33 1 -0.000159760 0.000118575 -0.000087538 + 34 6 0.000117071 0.000625057 0.000826134 + 35 1 0.000100360 0.000144758 -0.000255261 + 36 1 -0.000082766 0.000240275 -0.000082732 + 37 1 0.000234805 -0.000003519 0.000028078 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009891676 RMS 0.001869078 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.010348117 RMS 0.002072970 + Search for a saddle point. + Step number 21 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 + Eigenvalues --- -0.19418 -0.02080 -0.00195 0.00034 0.00457 + Eigenvalues --- 0.00925 0.01054 0.01647 0.01713 0.01804 + Eigenvalues --- 0.01877 0.01968 0.02090 0.02173 0.02344 + Eigenvalues --- 0.02364 0.02451 0.02562 0.02704 0.02866 + Eigenvalues --- 0.02890 0.03153 0.03544 0.03812 0.03917 + Eigenvalues --- 0.04072 0.04231 0.04349 0.04529 0.05096 + Eigenvalues --- 0.05469 0.05514 0.05593 0.05758 0.05919 + Eigenvalues --- 0.06083 0.06487 0.07094 0.07357 0.08875 + Eigenvalues --- 0.09217 0.09401 0.10434 0.10569 0.10787 + Eigenvalues --- 0.11018 0.11336 0.11990 0.12053 0.12316 + Eigenvalues --- 0.13170 0.14208 0.14431 0.14603 0.15477 + Eigenvalues --- 0.17059 0.17788 0.18272 0.18817 0.18989 + Eigenvalues --- 0.20223 0.21257 0.21904 0.21944 0.23238 + Eigenvalues --- 0.24195 0.24490 0.26827 0.27349 0.27466 + Eigenvalues --- 0.29308 0.30504 0.31584 0.31942 0.32423 + Eigenvalues --- 0.32608 0.32758 0.32973 0.33106 0.33363 + Eigenvalues --- 0.33515 0.33769 0.34128 0.34247 0.35181 + Eigenvalues --- 0.35404 0.35531 0.35576 0.35724 0.35773 + Eigenvalues --- 0.35784 0.36502 0.37206 0.40732 0.41133 + Eigenvalues --- 0.43597 0.45267 0.46456 0.50643 0.51709 + Eigenvalues --- 0.53421 0.59328 0.78507 1.05492 2.19707 + Eigenvectors required to have negative eigenvalues: + R23 D62 A65 R21 R2 + 1 -0.40490 0.28410 0.26214 -0.25599 -0.25456 + R4 D11 R22 D4 A35 + 1 0.25422 0.25169 0.18043 0.16655 0.15649 + RFO step: Lambda0=1.940071569D-06 Lambda=-2.18872673D-02. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.710 + Iteration 1 RMS(Cart)= 0.07957882 RMS(Int)= 0.00270301 + Iteration 2 RMS(Cart)= 0.00373285 RMS(Int)= 0.00010162 + Iteration 3 RMS(Cart)= 0.00000957 RMS(Int)= 0.00010143 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010143 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04838 -0.00004 0.00000 -0.00065 -0.00065 2.04774 + R2 2.59465 -0.00345 0.00000 -0.00402 -0.00402 2.59062 + R3 2.81047 0.00082 0.00000 0.00142 0.00142 2.81189 + R4 2.51160 0.00663 0.00000 0.00667 0.00667 2.51827 + R5 2.05000 -0.00003 0.00000 0.00003 0.00003 2.05003 + R6 2.77483 0.00085 0.00000 0.00508 0.00516 2.77999 + R7 2.78291 -0.00026 0.00000 0.00173 0.00179 2.78470 + R8 2.88978 -0.00035 0.00000 -0.00087 -0.00087 2.88891 + R9 2.06106 -0.00011 0.00000 -0.00084 -0.00084 2.06022 + R10 2.94843 -0.00212 0.00000 -0.01753 -0.01753 2.93091 + R11 2.88673 0.00047 0.00000 -0.00150 -0.00160 2.88514 + R12 2.05063 0.00007 0.00000 0.00106 0.00106 2.05169 + R13 2.06173 -0.00000 0.00000 -0.00031 -0.00031 2.06142 + R14 2.87544 0.00077 0.00000 0.00065 0.00062 2.87606 + R15 2.05474 0.00006 0.00000 0.00010 0.00010 2.05484 + R16 2.06416 -0.00052 0.00000 -0.00085 -0.00085 2.06332 + R17 2.05707 -0.00008 0.00000 0.00045 0.00045 2.05752 + R18 2.06680 -0.00004 0.00000 -0.00094 -0.00094 2.06587 + R19 2.31588 -0.00008 0.00000 -0.00103 -0.00103 2.31485 + R20 2.39998 -0.00088 0.00000 0.00581 0.00581 2.40579 + R21 2.61230 -0.00102 0.00000 -0.05967 -0.05967 2.55263 + R22 2.13048 0.00127 0.00000 0.04444 0.04444 2.17492 + R23 2.34517 -0.00994 0.00000 -0.00707 -0.00707 2.33810 + R24 2.64216 -0.00027 0.00000 0.00396 0.00396 2.64612 + R25 2.04418 -0.00004 0.00000 0.00000 0.00000 2.04418 + R26 2.04394 -0.00006 0.00000 -0.00006 -0.00006 2.04389 + R27 2.04400 -0.00001 0.00000 0.00002 0.00002 2.04402 + R28 2.63720 0.00019 0.00000 0.00025 0.00025 2.63746 + R29 2.63360 0.00045 0.00000 0.00120 0.00120 2.63480 + R30 2.62732 0.00026 0.00000 0.00009 0.00009 2.62741 + R31 2.63039 0.00017 0.00000 0.00009 0.00009 2.63049 + R32 2.61443 -0.00054 0.00000 -0.00068 -0.00068 2.61375 + R33 2.04698 -0.00012 0.00000 -0.00044 -0.00044 2.04654 + R34 2.61891 -0.00042 0.00000 -0.00011 -0.00011 2.61880 + R35 2.04313 -0.00026 0.00000 -0.00079 -0.00079 2.04235 + R36 2.06344 0.00004 0.00000 0.00193 0.00193 2.06537 + R37 2.06494 0.00007 0.00000 -0.00159 -0.00159 2.06334 + R38 2.05865 0.00014 0.00000 0.00033 0.00033 2.05898 + A1 2.08087 -0.00017 0.00000 -0.00542 -0.00586 2.07501 + A2 2.05774 0.00018 0.00000 -0.00040 -0.00087 2.05688 + A3 2.13682 -0.00005 0.00000 -0.00067 -0.00112 2.13571 + A4 2.16785 0.00335 0.00000 -0.00687 -0.00706 2.16079 + A5 2.08936 -0.00199 0.00000 -0.00049 -0.00069 2.08868 + A6 2.01657 -0.00139 0.00000 0.00269 0.00249 2.01906 + A7 2.13222 -0.00141 0.00000 0.00170 0.00126 2.13348 + A8 2.16051 0.00170 0.00000 -0.01124 -0.01151 2.14899 + A9 1.94631 -0.00052 0.00000 -0.00250 -0.00264 1.94367 + A10 1.79832 0.00112 0.00000 0.00376 0.00379 1.80211 + A11 1.89633 0.00003 0.00000 0.00899 0.00890 1.90523 + A12 2.03350 -0.00364 0.00000 -0.02851 -0.02851 2.00499 + A13 1.95408 -0.00002 0.00000 0.00674 0.00662 1.96070 + A14 1.95057 0.00275 0.00000 0.00812 0.00807 1.95865 + A15 1.83389 -0.00027 0.00000 0.00160 0.00157 1.83546 + A16 1.78596 -0.00078 0.00000 0.00391 0.00386 1.78982 + A17 1.94423 0.00056 0.00000 -0.00407 -0.00404 1.94019 + A18 1.91444 -0.00002 0.00000 0.00272 0.00270 1.91714 + A19 1.99368 -0.00007 0.00000 -0.00286 -0.00285 1.99083 + A20 1.91794 0.00048 0.00000 0.00318 0.00318 1.92112 + A21 1.90440 -0.00019 0.00000 -0.00226 -0.00227 1.90214 + A22 1.79011 0.00073 0.00000 0.00493 0.00489 1.79499 + A23 1.98310 -0.00019 0.00000 -0.00017 -0.00013 1.98297 + A24 1.91982 -0.00024 0.00000 0.00046 0.00046 1.92028 + A25 1.95681 0.00000 0.00000 -0.00303 -0.00301 1.95380 + A26 1.91892 -0.00042 0.00000 -0.00176 -0.00176 1.91716 + A27 1.89337 0.00011 0.00000 -0.00031 -0.00033 1.89304 + A28 1.79990 -0.00008 0.00000 0.00396 0.00399 1.80389 + A29 1.95139 0.00006 0.00000 -0.00182 -0.00183 1.94956 + A30 1.89192 -0.00007 0.00000 -0.00120 -0.00127 1.89065 + A31 1.98871 0.00013 0.00000 -0.01082 -0.01088 1.97784 + A32 1.94077 -0.00001 0.00000 0.00878 0.00881 1.94959 + A33 1.88878 -0.00004 0.00000 0.00155 0.00158 1.89036 + A34 2.00228 0.00443 0.00000 0.01098 0.01079 2.01307 + A35 2.07890 -0.00817 0.00000 -0.00375 -0.00393 2.07496 + A36 2.20161 0.00366 0.00000 -0.00816 -0.00834 2.19328 + A37 2.18338 -0.01024 0.00000 0.00531 0.00531 2.18869 + A38 2.06581 -0.00171 0.00000 -0.00691 -0.00735 2.05846 + A39 2.10992 0.00207 0.00000 0.00832 0.00790 2.11782 + A40 2.09712 -0.00071 0.00000 -0.00880 -0.00921 2.08791 + A41 2.05088 0.00000 0.00000 -0.00223 -0.00224 2.04864 + A42 2.11533 -0.00016 0.00000 0.00381 0.00380 2.11913 + A43 2.11678 0.00016 0.00000 -0.00170 -0.00171 2.11507 + A44 2.09267 -0.00012 0.00000 0.00011 0.00011 2.09278 + A45 2.09266 -0.00016 0.00000 0.00000 0.00000 2.09267 + A46 2.09784 0.00028 0.00000 -0.00011 -0.00011 2.09773 + A47 2.07884 -0.00004 0.00000 0.00141 0.00141 2.08025 + A48 2.08543 0.00001 0.00000 -0.00094 -0.00096 2.08447 + A49 2.11886 0.00004 0.00000 -0.00039 -0.00040 2.11846 + A50 2.07377 -0.00012 0.00000 0.00068 0.00068 2.07445 + A51 2.08986 0.00004 0.00000 0.00031 0.00031 2.09017 + A52 2.11954 0.00009 0.00000 -0.00101 -0.00101 2.11853 + A53 2.09334 0.00015 0.00000 0.00060 0.00060 2.09394 + A54 2.08800 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5.676041 4.687744 3.479329 + 26 C 6.371693 6.852298 7.109143 5.215095 4.401072 + 27 C 4.120661 5.117308 5.675365 4.384561 2.937536 + 28 C 5.465887 6.519616 6.440136 5.241475 4.395970 + 29 C 6.423414 7.129567 7.110439 5.476592 4.781635 + 30 C 5.336175 5.888624 6.435093 4.675547 3.505178 + 31 H 3.409446 4.557043 5.402992 4.387405 2.701076 + 32 H 5.868784 7.046196 6.757417 5.820743 5.119941 + 33 H 3.318262 4.749104 4.134346 5.277656 4.773407 + 34 C 5.682759 6.989900 6.124617 6.577245 6.261154 + 35 H 6.175911 7.677718 6.961816 7.161447 6.686251 + 36 H 6.513751 7.532493 6.451411 6.911533 6.853147 + 37 H 5.545720 7.041686 6.232345 7.036089 6.634722 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.254795 0.000000 + 18 O 4.740547 2.222572 0.000000 + 19 H 4.243840 3.459243 1.350793 0.000000 + 20 O 4.244186 5.283064 3.263349 2.046926 0.000000 + 21 N 4.098307 4.556535 2.501375 1.150917 1.237268 + 22 H 5.544754 8.475669 6.800930 5.567936 4.797377 + 23 H 5.856832 6.262863 5.257172 4.707186 5.622615 + 24 H 6.137806 8.155893 6.839525 5.897704 5.978254 + 25 C 4.146121 5.290418 3.446926 2.227528 2.281355 + 26 C 5.377952 7.258373 5.828289 4.837649 4.915467 + 27 C 4.600815 4.992971 3.484345 2.661621 3.521426 + 28 C 4.379654 6.589939 4.763420 3.477698 2.741132 + 29 C 5.001453 7.461677 5.802932 4.612587 4.123177 + 30 C 5.199038 6.110090 4.817370 4.038159 4.674430 + 31 H 4.876046 4.132462 2.800325 2.374365 3.824260 + 32 H 4.513693 7.055572 5.147592 3.809461 2.459257 + 33 H 3.656876 4.321307 3.327416 3.096918 2.862120 + 34 C 4.375652 6.829138 5.311372 4.429664 2.762689 + 35 H 5.065112 7.357947 5.596653 4.560849 2.614318 + 36 H 4.554425 7.634975 6.264918 5.402492 3.764526 + 37 H 4.926985 6.612888 5.202166 4.530571 3.104524 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569541 0.000000 + 23 H 4.523387 4.284707 0.000000 + 24 H 5.243784 2.470120 2.474378 0.000000 + 25 C 1.400264 3.375905 3.378656 3.844617 0.000000 + 26 C 4.162231 2.146181 2.149340 1.081648 2.762969 + 27 C 2.388751 3.867588 2.136705 3.383468 1.395681 + 28 C 2.437244 2.138092 3.873803 3.387131 1.394277 + 29 C 3.687962 1.081734 3.392177 2.145403 2.393647 + 30 C 3.656826 3.391421 1.081578 2.146798 2.396650 + 31 H 2.589488 4.950363 2.483046 4.290238 2.146212 + 32 H 2.673388 2.482980 4.954339 4.290059 2.146600 + 33 H 3.319108 7.063077 7.323461 8.042755 4.477493 + 34 C 3.870811 6.102984 7.938929 7.837936 4.675424 + 35 H 3.818160 5.688802 7.851401 7.583606 4.519938 + 36 H 4.818966 6.456254 8.627997 8.321867 5.474347 + 37 H 4.199962 7.044358 8.520399 8.658064 5.237854 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405131 0.000000 + 28 C 2.409403 2.430469 0.000000 + 29 C 1.390365 2.785870 1.385811 0.000000 + 30 C 1.391994 1.383138 2.792235 2.411909 0.000000 + 31 H 3.395838 1.082981 3.403525 3.868634 2.155416 + 32 H 3.396742 3.403914 1.080763 2.156018 3.872782 + 33 H 7.009966 5.328328 5.124383 6.388072 6.552371 + 34 C 6.878649 5.961955 4.573263 5.805136 6.944512 + 35 H 6.640443 5.887377 4.247321 5.471717 6.814335 + 36 H 7.430919 6.751476 5.196097 6.300480 7.625768 + 37 H 7.655490 6.461084 5.357070 6.659025 7.569164 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285140 0.000000 + 33 H 5.246036 4.885554 0.000000 + 34 C 6.338654 3.803799 2.727854 0.000000 + 35 H 6.357061 3.341884 3.517566 1.092945 0.000000 + 36 H 7.195205 4.371042 3.457794 1.091875 1.758413 + 37 H 6.679435 4.659210 2.389378 1.089566 1.768185 + 36 37 + 36 H 0.000000 + 37 H 1.770981 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.581515 2.268898 1.183752 + 2 6 0 0.223350 2.612259 0.544597 + 3 6 0 1.299280 1.789116 0.334414 + 4 7 0 1.317242 0.495867 0.655401 + 5 6 0 2.458961 -0.375768 0.337777 + 6 6 0 2.475698 -1.368843 1.499920 + 7 6 0 0.993371 -1.509647 1.837324 + 8 6 0 0.483590 -0.079990 1.725403 + 9 1 0 -0.576961 -0.017952 1.486961 + 10 1 0 3.367086 0.225852 0.293685 + 11 6 0 2.375062 -1.085216 -1.038868 + 12 1 0 2.954853 -2.299909 1.213056 + 13 1 0 3.013168 -0.939241 2.346402 + 14 1 0 0.809012 -1.930840 2.822710 + 15 1 0 0.498945 -2.138703 1.094362 + 16 1 0 0.662936 0.486173 2.643227 + 17 8 0 3.240684 -1.926112 -1.248939 + 18 8 0 1.483989 -0.713845 -1.868825 + 19 1 0 0.348824 -0.052583 -1.554541 + 20 8 0 -0.545612 1.758173 -1.221297 + 21 7 0 -0.601916 0.522642 -1.254842 + 22 1 0 -4.611186 0.401773 0.934188 + 23 1 0 -2.779676 -3.300468 -0.204976 + 24 1 0 -4.631777 -2.067618 0.877773 + 25 6 0 -1.707197 -0.135243 -0.701415 + 26 6 0 -3.808643 -1.524645 0.433259 + 27 6 0 -1.710795 -1.530299 -0.743031 + 28 6 0 -2.748614 0.571837 -0.101834 + 29 6 0 -3.796796 -0.134719 0.466114 + 30 6 0 -2.767191 -2.219369 -0.175332 + 31 1 0 -0.889806 -2.050566 -1.220679 + 32 1 0 -2.729730 1.652419 -0.095956 + 33 1 0 2.128763 2.134198 -0.273639 + 34 6 0 0.221278 4.041720 0.131383 + 35 1 0 -0.669169 4.257502 -0.464496 + 36 1 0 0.199487 4.707203 0.996744 + 37 1 0 1.098851 4.281413 -0.468255 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4866354 0.3389771 0.2637968 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.9835649682 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.9808638277 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.9735411789 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45879 LenP2D= 93696. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.16D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999825 0.007967 -0.005416 0.016048 Ang= 2.14 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20077707. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 348. + Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1159 229. + Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 348. + Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2580 1336. + Error on total polarization charges = 0.04370 + SCF Done: E(RM062X) = -879.404795367 A.U. after 13 cycles + NFock= 13 Conv=0.70D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45879 LenP2D= 93696. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000231173 0.000419061 0.000527248 + 2 6 -0.002557812 0.000895852 0.001593292 + 3 6 0.002878207 -0.004693078 0.000203469 + 4 7 0.000673548 0.002420150 0.000495270 + 5 6 -0.001175911 0.000509178 0.000880184 + 6 6 0.000219866 0.000035337 -0.000018615 + 7 6 -0.000034723 0.000103066 -0.000058237 + 8 6 -0.000496912 -0.000085145 0.000028388 + 9 1 0.000200585 -0.000058892 0.000105688 + 10 1 -0.000184801 0.000285645 0.000087237 + 11 6 0.001284110 0.000768260 -0.002820792 + 12 1 -0.000036842 0.000020783 -0.000041850 + 13 1 0.000018065 -0.000007646 -0.000006909 + 14 1 0.000014362 0.000002566 -0.000036945 + 15 1 -0.000249776 -0.000081806 -0.000229565 + 16 1 0.000095312 -0.000138186 0.000069282 + 17 8 -0.000291408 -0.000490098 0.000890829 + 18 8 -0.000777303 -0.000779782 -0.000020602 + 19 1 -0.000255405 0.000365626 0.000990365 + 20 8 -0.000639845 0.007782021 -0.004124952 + 21 7 0.000900489 -0.005951277 0.000956762 + 22 1 -0.000033487 -0.000013566 0.000030696 + 23 1 -0.000024656 -0.000033577 0.000021506 + 24 1 -0.000005968 0.000009250 0.000008568 + 25 6 0.000191153 -0.000261712 0.000725628 + 26 6 -0.000158858 -0.000036576 0.000063823 + 27 6 0.000283541 0.000300782 0.000096845 + 28 6 0.000244100 -0.000327708 -0.000308903 + 29 6 -0.000056735 -0.000248468 -0.000027592 + 30 6 -0.000257170 0.000094880 0.000145086 + 31 1 0.000081079 -0.000040056 0.000002825 + 32 1 0.000054179 0.000168961 0.000030301 + 33 1 -0.000021503 -0.000159542 -0.000042671 + 34 6 -0.000016730 -0.000429477 -0.000373292 + 35 1 -0.000065303 -0.000132151 0.000079443 + 36 1 0.000031248 -0.000184132 0.000063399 + 37 1 -0.000059867 -0.000028542 0.000014790 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007782021 RMS 0.001276762 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.011275955 RMS 0.001862012 + Search for a saddle point. + Step number 22 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 8 9 10 11 12 + 13 14 15 16 17 + 18 19 20 21 22 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 + Eigenvalues --- -0.19673 -0.01708 -0.00083 0.00282 0.00471 + Eigenvalues --- 0.01058 0.01431 0.01650 0.01696 0.01805 + Eigenvalues --- 0.01876 0.01960 0.02093 0.02173 0.02362 + Eigenvalues --- 0.02370 0.02440 0.02581 0.02709 0.02866 + Eigenvalues --- 0.02890 0.03161 0.03525 0.03895 0.03920 + Eigenvalues --- 0.04075 0.04223 0.04373 0.04531 0.05113 + Eigenvalues --- 0.05487 0.05513 0.05592 0.05770 0.05919 + Eigenvalues --- 0.06106 0.06646 0.07116 0.07357 0.08879 + Eigenvalues --- 0.09235 0.09395 0.10434 0.10632 0.10805 + Eigenvalues --- 0.11049 0.11347 0.11991 0.12053 0.12316 + Eigenvalues --- 0.13204 0.14240 0.14466 0.14674 0.15610 + Eigenvalues --- 0.17090 0.17812 0.18411 0.18818 0.18991 + Eigenvalues --- 0.20303 0.21291 0.21929 0.22024 0.23259 + Eigenvalues --- 0.24209 0.24547 0.26846 0.27367 0.27473 + Eigenvalues --- 0.29475 0.30527 0.31616 0.31984 0.32435 + Eigenvalues --- 0.32611 0.32809 0.33006 0.33119 0.33364 + Eigenvalues --- 0.33519 0.33772 0.34130 0.34253 0.35186 + Eigenvalues --- 0.35404 0.35532 0.35576 0.35730 0.35777 + Eigenvalues --- 0.35791 0.36531 0.37465 0.40801 0.41151 + Eigenvalues --- 0.43616 0.45270 0.46460 0.50644 0.51728 + Eigenvalues --- 0.53461 0.59509 0.78521 1.06537 2.24573 + Eigenvectors required to have negative eigenvalues: + R23 D62 D11 A65 R2 + 1 -0.40026 0.25915 0.25297 0.25240 -0.25191 + R4 R21 R22 D4 A35 + 1 0.25117 -0.24814 0.17697 0.16736 0.16108 + RFO step: Lambda0=2.673497092D-05 Lambda=-1.71979944D-02. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.07571416 RMS(Int)= 0.00151160 + Iteration 2 RMS(Cart)= 0.00677217 RMS(Int)= 0.00006014 + Iteration 3 RMS(Cart)= 0.00001835 RMS(Int)= 0.00005968 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005968 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04774 0.00008 0.00000 0.00024 0.00024 2.04797 + R2 2.59062 0.00251 0.00000 0.01802 0.01802 2.60865 + R3 2.81189 -0.00068 0.00000 -0.00231 -0.00231 2.80958 + R4 2.51827 -0.00462 0.00000 -0.01505 -0.01504 2.50322 + R5 2.05003 -0.00003 0.00000 -0.00073 -0.00073 2.04930 + R6 2.77999 -0.00043 0.00000 -0.00352 -0.00353 2.77645 + R7 2.78470 0.00033 0.00000 0.00096 0.00099 2.78569 + R8 2.88891 0.00040 0.00000 0.00148 0.00144 2.89035 + R9 2.06022 -0.00003 0.00000 -0.00103 -0.00103 2.05919 + R10 2.93091 0.00216 0.00000 0.00987 0.00987 2.94078 + R11 2.88514 -0.00075 0.00000 0.00274 0.00273 2.88786 + R12 2.05169 -0.00002 0.00000 0.00046 0.00046 2.05216 + R13 2.06142 0.00000 0.00000 -0.00047 -0.00047 2.06095 + R14 2.87606 -0.00070 0.00000 -0.00002 0.00002 2.87608 + R15 2.05484 -0.00004 0.00000 -0.00010 -0.00010 2.05474 + R16 2.06332 0.00033 0.00000 0.00040 0.00040 2.06372 + R17 2.05752 -0.00022 0.00000 -0.00124 -0.00124 2.05628 + R18 2.06587 0.00001 0.00000 -0.00067 -0.00067 2.06520 + R19 2.31485 -0.00002 0.00000 -0.00177 -0.00177 2.31308 + R20 2.40579 0.00145 0.00000 -0.00301 -0.00301 2.40278 + R21 2.55263 0.00036 0.00000 -0.00826 -0.00826 2.54437 + R22 2.17492 -0.00036 0.00000 0.00425 0.00425 2.17917 + R23 2.33810 0.00762 0.00000 0.03016 0.03016 2.36826 + R24 2.64612 0.00031 0.00000 -0.00536 -0.00536 2.64075 + R25 2.04418 0.00003 0.00000 0.00039 0.00039 2.04457 + R26 2.04389 0.00004 0.00000 0.00032 0.00032 2.04421 + R27 2.04402 0.00001 0.00000 -0.00005 -0.00005 2.04397 + R28 2.63746 -0.00012 0.00000 0.00131 0.00131 2.63877 + R29 2.63480 -0.00027 0.00000 -0.00001 -0.00001 2.63479 + R30 2.62741 -0.00016 0.00000 -0.00170 -0.00170 2.62571 + R31 2.63049 -0.00010 0.00000 0.00080 0.00080 2.63129 + R32 2.61375 0.00038 0.00000 0.00034 0.00034 2.61409 + R33 2.04654 0.00007 0.00000 0.00018 0.00018 2.04672 + R34 2.61880 0.00026 0.00000 0.00220 0.00220 2.62100 + R35 2.04235 0.00017 0.00000 0.00040 0.00040 2.04275 + R36 2.06537 -0.00001 0.00000 -0.00027 -0.00027 2.06509 + R37 2.06334 -0.00006 0.00000 -0.00046 -0.00046 2.06288 + R38 2.05898 -0.00006 0.00000 -0.00031 -0.00031 2.05867 + A1 2.07501 0.00029 0.00000 0.00221 0.00219 2.07720 + A2 2.05688 -0.00013 0.00000 0.00127 0.00126 2.05814 + A3 2.13571 -0.00017 0.00000 -0.00508 -0.00509 2.13061 + A4 2.16079 -0.00257 0.00000 -0.00078 -0.00078 2.16001 + A5 2.08868 0.00154 0.00000 -0.00227 -0.00227 2.08640 + A6 2.01906 0.00100 0.00000 0.00342 0.00342 2.02248 + A7 2.13348 0.00111 0.00000 -0.01178 -0.01177 2.12171 + A8 2.14899 -0.00141 0.00000 0.01150 0.01158 2.16057 + A9 1.94367 0.00032 0.00000 0.00389 0.00374 1.94741 + A10 1.80211 -0.00116 0.00000 0.00549 0.00532 1.80743 + A11 1.90523 0.00005 0.00000 -0.00551 -0.00546 1.89977 + A12 2.00499 0.00340 0.00000 0.01328 0.01334 2.01834 + A13 1.96070 0.00015 0.00000 -0.00738 -0.00736 1.95334 + A14 1.95865 -0.00239 0.00000 -0.00438 -0.00440 1.95425 + A15 1.83546 0.00004 0.00000 -0.00188 -0.00194 1.83352 + A16 1.78982 0.00101 0.00000 0.00628 0.00606 1.79588 + A17 1.94019 -0.00069 0.00000 -0.00292 -0.00284 1.93735 + A18 1.91714 0.00005 0.00000 0.00243 0.00245 1.91959 + A19 1.99083 0.00004 0.00000 -0.00390 -0.00384 1.98699 + A20 1.92112 -0.00059 0.00000 0.00313 0.00316 1.92428 + A21 1.90214 0.00019 0.00000 -0.00420 -0.00423 1.89791 + A22 1.79499 -0.00081 0.00000 0.00540 0.00531 1.80030 + A23 1.98297 0.00021 0.00000 -0.00513 -0.00507 1.97790 + A24 1.92028 0.00030 0.00000 0.00251 0.00249 1.92277 + A25 1.95380 -0.00001 0.00000 -0.00348 -0.00343 1.95037 + A26 1.91716 0.00045 0.00000 0.00189 0.00188 1.91904 + A27 1.89304 -0.00013 0.00000 -0.00073 -0.00074 1.89230 + A28 1.80389 0.00025 0.00000 -0.00005 -0.00013 1.80377 + A29 1.94956 -0.00003 0.00000 -0.00206 -0.00201 1.94755 + A30 1.89065 -0.00002 0.00000 0.00083 0.00083 1.89148 + A31 1.97784 -0.00031 0.00000 0.00219 0.00219 1.98003 + A32 1.94959 0.00005 0.00000 -0.00178 -0.00175 1.94784 + A33 1.89036 0.00008 0.00000 0.00073 0.00072 1.89108 + A34 2.01307 -0.00470 0.00000 -0.01062 -0.01071 2.00236 + A35 2.07496 0.00873 0.00000 0.00138 0.00128 2.07625 + A36 2.19328 -0.00389 0.00000 0.01066 0.01058 2.20386 + A37 2.18869 0.01128 0.00000 0.01453 0.01453 2.20322 + A38 2.05846 0.00044 0.00000 -0.00606 -0.00607 2.05239 + A39 2.11782 -0.00070 0.00000 0.01153 0.01155 2.12937 + A40 2.08791 0.00049 0.00000 -0.00548 -0.00542 2.08249 + A41 2.04864 0.00012 0.00000 0.00253 0.00253 2.05117 + A42 2.11913 0.00001 0.00000 0.00174 0.00174 2.12087 + A43 2.11507 -0.00014 0.00000 -0.00429 -0.00429 2.11079 + A44 2.09278 0.00008 0.00000 0.00149 0.00149 2.09427 + A45 2.09267 0.00011 0.00000 0.00128 0.00128 2.09395 + A46 2.09773 -0.00020 0.00000 -0.00277 -0.00277 2.09496 + A47 2.08025 0.00003 0.00000 0.00195 0.00194 2.08219 + A48 2.08447 -0.00002 0.00000 -0.00119 -0.00119 2.08328 + A49 2.11846 -0.00001 0.00000 -0.00076 -0.00076 2.11770 + A50 2.07445 0.00012 0.00000 0.00234 0.00234 2.07679 + A51 2.09017 -0.00007 0.00000 -0.00150 -0.00150 2.08867 + A52 2.11853 -0.00005 0.00000 -0.00083 -0.00083 2.11769 + A53 2.09394 -0.00009 0.00000 -0.00054 -0.00054 2.09340 + A54 2.08738 -0.00001 0.00000 -0.00064 -0.00064 2.08674 + A55 2.10186 0.00009 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6.472553 6.859981 7.091722 5.202326 4.422113 + 27 C 4.223918 5.090564 5.650728 4.336733 2.911243 + 28 C 5.509644 6.520862 6.460357 5.285513 4.440112 + 29 C 6.492398 7.141118 7.117106 5.508634 4.826153 + 30 C 5.453150 5.878115 6.400873 4.619855 3.489167 + 31 H 3.532172 4.509688 5.366352 4.307592 2.631715 + 32 H 5.884982 7.052236 6.797987 5.893534 5.177422 + 33 H 3.273433 4.737518 4.166534 5.271775 4.773520 + 34 C 5.655558 6.987039 6.179428 6.585055 6.258038 + 35 H 6.138150 7.660293 7.010435 7.173733 6.678510 + 36 H 6.495759 7.548331 6.524487 6.922851 6.850667 + 37 H 5.505760 7.028052 6.267834 7.031051 6.630667 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.281633 0.000000 + 18 O 4.747026 2.226314 0.000000 + 19 H 4.255521 3.470832 1.346424 0.000000 + 20 O 4.335051 5.256248 3.250254 2.058922 0.000000 + 21 N 4.125035 4.578111 2.498692 1.153166 1.253230 + 22 H 5.496766 8.594147 6.824452 5.574264 4.795438 + 23 H 5.724961 6.511634 5.326184 4.721515 5.634202 + 24 H 6.019764 8.359262 6.891826 5.911071 5.985552 + 25 C 4.122811 5.385315 3.469700 2.233982 2.288769 + 26 C 5.276959 7.443009 5.877017 4.850892 4.923389 + 27 C 4.525271 5.167956 3.539052 2.675821 3.534100 + 28 C 4.366249 6.673344 4.778091 3.482211 2.741692 + 29 C 4.943999 7.591180 5.832066 4.620676 4.125471 + 30 C 5.088619 6.319872 4.876439 4.051886 4.684707 + 31 H 4.803579 4.333744 2.871356 2.391304 3.840743 + 32 H 4.545608 7.093609 5.146008 3.810501 2.452711 + 33 H 3.666673 4.234094 3.336461 3.107078 2.838704 + 34 C 4.403050 6.770333 5.318531 4.441677 2.757746 + 35 H 5.102673 7.292938 5.586799 4.559799 2.592957 + 36 H 4.581725 7.586163 6.275595 5.412469 3.765761 + 37 H 4.937389 6.526710 5.218500 4.554722 3.085598 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569124 0.000000 + 23 H 4.523310 4.283364 0.000000 + 24 H 5.245817 2.470196 2.475159 0.000000 + 25 C 1.397427 3.377927 3.380355 3.849570 0.000000 + 26 C 4.164312 2.145212 2.149272 1.081621 2.767949 + 27 C 2.388750 3.866411 2.136652 3.385198 1.396375 + 28 C 2.435951 2.138914 3.871965 3.388648 1.394273 + 29 C 3.688162 1.081939 3.390079 2.145474 2.396298 + 30 C 3.656916 3.389733 1.081750 2.147934 2.398770 + 31 H 2.590442 4.949294 2.482107 4.291360 2.146181 + 32 H 2.672292 2.482982 4.952716 4.291005 2.145857 + 33 H 3.300729 6.957169 7.280460 7.959410 4.425585 + 34 C 3.851806 5.907529 7.826318 7.667626 4.586645 + 35 H 3.789490 5.499773 7.739303 7.420958 4.427794 + 36 H 4.796561 6.212164 8.479024 8.101428 5.370390 + 37 H 4.190036 6.873627 8.444517 8.520926 5.169740 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.406734 0.000000 + 28 C 2.410445 2.428126 0.000000 + 29 C 1.389465 2.784484 1.386973 0.000000 + 30 C 1.392416 1.383318 2.790225 2.409573 0.000000 + 31 H 3.396961 1.083076 3.401615 3.867365 2.155207 + 32 H 3.397287 3.402099 1.080976 2.156752 3.870995 + 33 H 6.932991 5.294644 5.041458 6.296464 6.499768 + 34 C 6.722890 5.879634 4.429990 5.634646 6.825211 + 35 H 6.489780 5.801570 4.103310 5.305648 6.696023 + 36 H 7.232625 6.646393 5.029636 6.090150 7.472294 + 37 H 7.531780 6.408277 5.235334 6.515708 7.483479 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.283914 0.000000 + 33 H 5.244222 4.794009 0.000000 + 34 C 6.294262 3.650592 2.728904 0.000000 + 35 H 6.304364 3.181942 3.505087 1.092800 0.000000 + 36 H 7.132526 4.201757 3.471505 1.091630 1.759399 + 37 H 6.666267 4.520451 2.384342 1.089403 1.768842 + 36 37 + 36 H 0.000000 + 37 H 1.771564 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.775682 2.133183 1.211590 + 2 6 0 0.027540 2.544021 0.611140 + 3 6 0 1.169421 1.793160 0.416403 + 4 7 0 1.260399 0.503446 0.704596 + 5 6 0 2.466523 -0.272637 0.385828 + 6 6 0 2.506340 -1.339451 1.481142 + 7 6 0 1.026838 -1.570363 1.786300 + 8 6 0 0.438195 -0.168089 1.727367 + 9 1 0 -0.617882 -0.152476 1.465634 + 10 1 0 3.332029 0.387942 0.429762 + 11 6 0 2.507714 -0.898580 -1.038331 + 12 1 0 3.028166 -2.228516 1.139735 + 13 1 0 3.017279 -0.949953 2.362423 + 14 1 0 0.854533 -2.039374 2.752017 + 15 1 0 0.576235 -2.196483 1.013282 + 16 1 0 0.565810 0.361988 2.674505 + 17 8 0 3.491951 -1.589904 -1.265479 + 18 8 0 1.574185 -0.626569 -1.857624 + 19 1 0 0.393762 -0.052776 -1.557260 + 20 8 0 -0.572363 1.743176 -1.273855 + 21 7 0 -0.586341 0.490068 -1.284290 + 22 1 0 -4.620077 0.298306 0.853254 + 23 1 0 -2.681007 -3.371235 -0.205842 + 24 1 0 -4.577144 -2.171475 0.838981 + 25 6 0 -1.680566 -0.186599 -0.738766 + 26 6 0 -3.763512 -1.614263 0.394659 + 27 6 0 -1.651030 -1.582527 -0.758068 + 28 6 0 -2.749234 0.499901 -0.163733 + 29 6 0 -3.786532 -0.225019 0.403894 + 30 6 0 -2.696702 -2.289683 -0.192322 + 31 1 0 -0.812636 -2.089659 -1.219552 + 32 1 0 -2.759251 1.580769 -0.175248 + 33 1 0 1.993181 2.210359 -0.152265 + 34 6 0 -0.042966 3.983271 0.244986 + 35 1 0 -0.909251 4.160103 -0.397269 + 36 1 0 -0.159826 4.613551 1.128585 + 37 1 0 0.850999 4.298669 -0.291810 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4979674 0.3335582 0.2646702 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.3063003401 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.3035942785 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.2963698214 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45903 LenP2D= 93799. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999613 -0.013312 0.008351 -0.022965 Ang= -3.19 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20295603. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 2587. + Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1007 9. + Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 2587. + Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2594 2520. + Error on total polarization charges = 0.04322 + SCF Done: E(RM062X) = -879.404568387 A.U. after 13 cycles + NFock= 13 Conv=0.55D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.53 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45903 LenP2D= 93799. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000054968 -0.000363281 -0.000479638 + 2 6 0.003790048 -0.002042714 -0.003597219 + 3 6 -0.004317405 0.006577210 0.000929826 + 4 7 0.000431607 -0.003064368 0.000600302 + 5 6 0.000845360 -0.001061462 -0.000525977 + 6 6 -0.000374793 -0.000294807 0.000151123 + 7 6 -0.000061144 -0.000242522 -0.000329334 + 8 6 0.000258360 -0.000112732 -0.000236508 + 9 1 -0.000041581 -0.000132267 0.000308386 + 10 1 0.000152891 0.000176894 -0.000237250 + 11 6 -0.000090473 0.002367415 0.002513079 + 12 1 0.000047074 -0.000001717 0.000262657 + 13 1 -0.000283525 0.000243168 0.000075818 + 14 1 -0.000168673 -0.000179071 -0.000041047 + 15 1 0.000028622 0.000286950 -0.000156778 + 16 1 0.000248832 0.000194222 -0.000117385 + 17 8 -0.000378254 -0.000885170 -0.001025206 + 18 8 -0.000290693 -0.001508737 -0.001339767 + 19 1 -0.000169021 0.001906453 0.001700511 + 20 8 -0.000163157 -0.012386592 0.005695757 + 21 7 0.000307260 0.008862592 -0.003329681 + 22 1 0.000088225 -0.000001276 -0.000045809 + 23 1 0.000018882 0.000029863 -0.000046367 + 24 1 -0.000000154 -0.000010321 -0.000055475 + 25 6 -0.000164279 0.000341392 -0.001090870 + 26 6 0.000258886 -0.000065084 -0.000198126 + 27 6 0.000037301 -0.000339850 0.000086417 + 28 6 -0.000451337 0.000334108 0.000342871 + 29 6 0.000205202 0.000539556 -0.000107661 + 30 6 0.000385570 -0.000172923 -0.000066869 + 31 1 0.000030181 -0.000078977 0.000083999 + 32 1 -0.000222018 -0.000142422 -0.000033135 + 33 1 0.000055213 0.000204755 0.000009251 + 34 6 0.000024275 0.000370729 0.000342441 + 35 1 -0.000011962 0.000386683 0.000095530 + 36 1 0.000137121 0.000201764 0.000026505 + 37 1 -0.000107474 0.000062540 -0.000164371 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012386592 RMS 0.001925118 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.012611619 RMS 0.002284083 + Search for a saddle point. + Step number 23 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 + Eigenvalues --- -0.19674 -0.01709 -0.00083 0.00282 0.00471 + Eigenvalues --- 0.01058 0.01430 0.01651 0.01696 0.01805 + Eigenvalues --- 0.01876 0.01960 0.02093 0.02174 0.02362 + Eigenvalues --- 0.02370 0.02440 0.02580 0.02709 0.02866 + Eigenvalues --- 0.02890 0.03162 0.03526 0.03893 0.03920 + Eigenvalues --- 0.04075 0.04223 0.04372 0.04530 0.05110 + Eigenvalues --- 0.05488 0.05513 0.05592 0.05770 0.05919 + Eigenvalues --- 0.06106 0.06648 0.07116 0.07357 0.08879 + Eigenvalues --- 0.09238 0.09395 0.10434 0.10633 0.10807 + Eigenvalues --- 0.11048 0.11346 0.11991 0.12053 0.12316 + Eigenvalues --- 0.13205 0.14240 0.14465 0.14673 0.15612 + Eigenvalues --- 0.17099 0.17816 0.18431 0.18817 0.18990 + Eigenvalues --- 0.20303 0.21286 0.21929 0.22021 0.23267 + Eigenvalues --- 0.24200 0.24540 0.26837 0.27363 0.27473 + Eigenvalues --- 0.29472 0.30526 0.31612 0.31980 0.32435 + Eigenvalues --- 0.32611 0.32808 0.33005 0.33119 0.33364 + Eigenvalues --- 0.33519 0.33772 0.34129 0.34253 0.35185 + Eigenvalues --- 0.35404 0.35532 0.35576 0.35730 0.35777 + Eigenvalues --- 0.35791 0.36531 0.37460 0.40796 0.41149 + Eigenvalues --- 0.43611 0.45269 0.46459 0.50643 0.51728 + Eigenvalues --- 0.53460 0.59502 0.78520 1.06425 2.24471 + Eigenvectors required to have negative eigenvalues: + R23 D62 D11 A65 R2 + 1 -0.40026 0.25891 0.25318 0.25240 -0.25191 + R4 R21 R22 D4 A35 + 1 0.25116 -0.24814 0.17699 0.16726 0.16075 + RFO step: Lambda0=2.426522941D-06 Lambda=-1.75756162D-02. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.556 + Iteration 1 RMS(Cart)= 0.06456518 RMS(Int)= 0.00110335 + Iteration 2 RMS(Cart)= 0.00355522 RMS(Int)= 0.00006195 + Iteration 3 RMS(Cart)= 0.00000576 RMS(Int)= 0.00006190 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006190 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04797 -0.00017 0.00000 -0.00016 -0.00016 2.04781 + R2 2.60865 -0.00441 0.00000 -0.01279 -0.01279 2.59586 + R3 2.80958 0.00090 0.00000 0.00174 0.00174 2.81133 + R4 2.50322 0.00586 0.00000 0.01026 0.01026 2.51348 + R5 2.04930 0.00009 0.00000 0.00063 0.00063 2.04993 + R6 2.77645 -0.00031 0.00000 0.00272 0.00270 2.77915 + R7 2.78569 -0.00039 0.00000 0.00018 0.00021 2.78590 + R8 2.89035 -0.00045 0.00000 -0.00156 -0.00160 2.88874 + R9 2.05919 0.00024 0.00000 0.00100 0.00100 2.06019 + R10 2.94078 -0.00210 0.00000 -0.00211 -0.00211 2.93866 + R11 2.88786 0.00088 0.00000 -0.00223 -0.00224 2.88563 + R12 2.05216 -0.00007 0.00000 -0.00067 -0.00067 2.05148 + R13 2.06095 -0.00003 0.00000 0.00052 0.00052 2.06147 + R14 2.87608 0.00063 0.00000 -0.00033 -0.00029 2.87579 + R15 2.05474 0.00005 0.00000 0.00009 0.00009 2.05483 + R16 2.06372 -0.00008 0.00000 0.00040 0.00040 2.06412 + R17 2.05628 -0.00002 0.00000 0.00056 0.00056 2.05685 + R18 2.06520 0.00007 0.00000 0.00040 0.00040 2.06561 + R19 2.31308 0.00056 0.00000 0.00336 0.00336 2.31644 + R20 2.40278 -0.00154 0.00000 -0.00148 -0.00148 2.40130 + R21 2.54437 0.00008 0.00000 0.05266 0.05266 2.59703 + R22 2.17917 -0.00175 0.00000 -0.03450 -0.03450 2.14467 + R23 2.36826 -0.01253 0.00000 -0.02345 -0.02345 2.34482 + R24 2.64075 -0.00087 0.00000 0.00269 0.00269 2.64344 + R25 2.04457 -0.00008 0.00000 -0.00036 -0.00036 2.04421 + R26 2.04421 -0.00003 0.00000 -0.00023 -0.00023 2.04398 + R27 2.04397 -0.00002 0.00000 0.00002 0.00002 2.04399 + R28 2.63877 0.00021 0.00000 -0.00051 -0.00051 2.63826 + R29 2.63479 0.00035 0.00000 -0.00011 -0.00011 2.63468 + R30 2.62571 0.00036 0.00000 0.00138 0.00138 2.62709 + R31 2.63129 0.00006 0.00000 -0.00061 -0.00061 2.63067 + R32 2.61409 -0.00056 0.00000 -0.00030 -0.00030 2.61379 + R33 2.04672 0.00003 0.00000 -0.00009 -0.00009 2.04663 + R34 2.62100 -0.00056 0.00000 -0.00186 -0.00186 2.61914 + R35 2.04275 -0.00016 0.00000 -0.00019 -0.00019 2.04256 + R36 2.06509 0.00005 0.00000 0.00027 0.00027 2.06537 + R37 2.06288 0.00015 0.00000 0.00044 0.00044 2.06332 + R38 2.05867 0.00002 0.00000 0.00007 0.00007 2.05875 + A1 2.07720 -0.00048 0.00000 -0.00191 -0.00192 2.07529 + A2 2.05814 0.00003 0.00000 -0.00129 -0.00130 2.05684 + A3 2.13061 0.00042 0.00000 0.00422 0.00421 2.13482 + A4 2.16001 0.00382 0.00000 0.00075 0.00074 2.16075 + A5 2.08640 -0.00225 0.00000 0.00123 0.00123 2.08763 + A6 2.02248 -0.00160 0.00000 -0.00262 -0.00262 2.01986 + A7 2.12171 -0.00235 0.00000 0.00758 0.00761 2.12933 + A8 2.16057 0.00271 0.00000 -0.00762 -0.00755 2.15303 + A9 1.94741 -0.00028 0.00000 -0.00365 -0.00383 1.94358 + A10 1.80743 0.00143 0.00000 -0.00510 -0.00530 1.80213 + A11 1.89977 -0.00051 0.00000 0.00212 0.00219 1.90196 + A12 2.01834 -0.00366 0.00000 -0.00972 -0.00967 2.00867 + A13 1.95334 0.00038 0.00000 0.00904 0.00908 1.96242 + A14 1.95425 0.00212 0.00000 0.00116 0.00116 1.95541 + A15 1.83352 0.00018 0.00000 0.00311 0.00305 1.83656 + A16 1.79588 -0.00138 0.00000 -0.00667 -0.00692 1.78896 + A17 1.93735 0.00081 0.00000 0.00288 0.00297 1.94033 + A18 1.91959 0.00013 0.00000 -0.00165 -0.00163 1.91797 + A19 1.98699 -0.00004 0.00000 0.00342 0.00350 1.99049 + A20 1.92428 0.00066 0.00000 -0.00349 -0.00345 1.92083 + A21 1.89791 -0.00020 0.00000 0.00477 0.00473 1.90264 + A22 1.80030 0.00082 0.00000 -0.00500 -0.00511 1.79519 + A23 1.97790 -0.00035 0.00000 0.00449 0.00454 1.98244 + A24 1.92277 -0.00007 0.00000 -0.00096 -0.00097 1.92180 + A25 1.95037 0.00002 0.00000 0.00257 0.00262 1.95300 + A26 1.91904 -0.00059 0.00000 -0.00208 -0.00208 1.91696 + A27 1.89230 0.00016 0.00000 0.00062 0.00061 1.89290 + A28 1.80377 -0.00041 0.00000 -0.00019 -0.00028 1.80349 + A29 1.94755 0.00024 0.00000 0.00262 0.00267 1.95022 + A30 1.89148 0.00003 0.00000 -0.00111 -0.00111 1.89037 + A31 1.98003 0.00011 0.00000 -0.00357 -0.00355 1.97648 + A32 1.94784 0.00008 0.00000 0.00264 0.00267 1.95051 + A33 1.89108 -0.00005 0.00000 -0.00024 -0.00025 1.89083 + A34 2.00236 0.00532 0.00000 0.00637 0.00637 2.00873 + A35 2.07625 -0.00828 0.00000 -0.00091 -0.00091 2.07534 + A36 2.20386 0.00292 0.00000 -0.00567 -0.00567 2.19819 + A37 2.20322 -0.01261 0.00000 -0.00969 -0.00969 2.19353 + A38 2.05239 0.00115 0.00000 0.01039 0.01037 2.06275 + A39 2.12937 -0.00095 0.00000 -0.01936 -0.01934 2.11003 + A40 2.08249 -0.00065 0.00000 0.00899 0.00906 2.09156 + A41 2.05117 -0.00088 0.00000 -0.00174 -0.00174 2.04943 + A42 2.12087 0.00053 0.00000 -0.00228 -0.00229 2.11859 + A43 2.11079 0.00034 0.00000 0.00401 0.00401 2.11480 + A44 2.09427 -0.00014 0.00000 -0.00123 -0.00123 2.09304 + A45 2.09395 -0.00019 0.00000 -0.00103 -0.00103 2.09291 + A46 2.09496 0.00034 0.00000 0.00226 0.00226 2.09722 + A47 2.08219 -0.00009 0.00000 -0.00220 -0.00220 2.07999 + A48 2.08328 0.00012 0.00000 0.00124 0.00124 2.08453 + A49 2.11770 -0.00003 0.00000 0.00097 0.00097 2.11866 + A50 2.07679 -0.00030 0.00000 -0.00220 -0.00220 2.07459 + A51 2.08867 0.00030 0.00000 0.00189 0.00189 2.09056 + A52 2.11769 0.00000 0.00000 0.00029 0.00029 2.11798 + A53 2.09340 0.00010 0.00000 0.00047 0.00047 2.09387 + A54 2.08674 -0.00001 0.00000 0.00037 0.00037 2.08711 + A55 2.10304 -0.00009 0.00000 -0.00084 -0.00085 2.10220 + A56 2.09597 0.00014 0.00000 0.00075 0.00075 2.09672 + A57 2.08867 0.00006 0.00000 0.00025 0.00025 2.08892 + A58 2.09854 -0.00020 0.00000 -0.00100 -0.00100 2.09755 + A59 1.91662 0.00045 0.00000 0.00306 0.00306 1.91968 + A60 1.94406 0.00011 0.00000 -0.00025 -0.00025 1.94381 + A61 1.94196 0.00003 0.00000 0.00135 0.00135 1.94331 + A62 1.87279 -0.00027 0.00000 -0.00204 -0.00204 1.87075 + A63 1.89027 -0.00023 0.00000 -0.00143 -0.00143 1.88884 + A64 1.89603 -0.00012 0.00000 -0.00088 -0.00088 1.89515 + A65 3.09422 0.00314 0.00000 0.02804 0.02823 3.12245 + A66 3.11552 0.01234 0.00000 0.04605 0.04592 3.16144 + D1 0.22770 -0.00022 0.00000 0.00768 0.00768 0.23539 + D2 -3.10241 -0.00057 0.00000 0.00326 0.00325 -3.09916 + D3 -3.11650 -0.00038 0.00000 0.01340 0.01341 -3.10309 + D4 -0.16343 -0.00073 0.00000 0.00898 0.00898 -0.15445 + D5 -1.12383 0.00006 0.00000 0.00919 0.00919 -1.11465 + D6 0.94833 0.00008 0.00000 0.00846 0.00846 0.95679 + D7 3.06674 0.00002 0.00000 0.00810 0.00810 3.07484 + D8 2.21825 0.00027 0.00000 0.00360 0.00360 2.22186 + D9 -1.99277 0.00029 0.00000 0.00288 0.00288 -1.98989 + D10 0.12564 0.00024 0.00000 0.00251 0.00251 0.12815 + D11 3.06117 -0.00144 0.00000 0.00815 0.00819 3.06935 + D12 -0.45535 -0.00125 0.00000 -0.00501 -0.00505 -0.46039 + D13 0.10180 -0.00101 0.00000 0.01206 0.01210 0.11389 + D14 2.86847 -0.00082 0.00000 -0.00110 -0.00114 2.86733 + D15 2.60993 0.00079 0.00000 -0.04511 -0.04516 2.56477 + D16 0.52927 -0.00016 0.00000 -0.05387 -0.05388 0.47539 + D17 -1.52887 0.00232 0.00000 -0.05316 -0.05317 -1.58203 + D18 -0.19825 -0.00004 0.00000 -0.03227 -0.03226 -0.23050 + D19 -2.27891 -0.00100 0.00000 -0.04102 -0.04098 -2.31989 + D20 1.94614 0.00148 0.00000 -0.04032 -0.04027 1.90587 + D21 -3.03072 0.00032 0.00000 0.02610 0.02606 -3.00466 + D22 1.11872 0.00031 0.00000 0.02911 0.02908 1.14780 + D23 -0.96208 0.00022 0.00000 0.02853 0.02848 -0.93360 + D24 -0.23130 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3.873615 3.387416 1.394215 + 29 C 3.686551 1.081748 3.391800 2.145393 2.393849 + 30 C 3.656082 3.391115 1.081628 2.147022 2.396850 + 31 H 2.590112 4.950512 2.482995 4.290699 2.146664 + 32 H 2.672351 2.482472 4.954259 4.290052 2.146874 + 33 H 3.317012 7.054783 7.296268 8.022185 4.466932 + 34 C 3.859777 6.083075 7.909221 7.809697 4.657076 + 35 H 3.798657 5.676024 7.828475 7.564791 4.500257 + 36 H 4.804139 6.417923 8.584033 8.275034 5.446982 + 37 H 4.200709 7.033353 8.502940 8.640829 5.231334 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405621 0.000000 + 28 C 2.409643 2.430595 0.000000 + 29 C 1.390194 2.785954 1.385991 0.000000 + 30 C 1.392091 1.383157 2.791996 2.411492 0.000000 + 31 H 3.396347 1.083030 3.403732 3.868770 2.155597 + 32 H 3.396788 3.404383 1.080874 2.155950 3.872655 + 33 H 6.991186 5.308208 5.118832 6.376862 6.529216 + 34 C 6.852082 5.938396 4.556440 5.783406 6.916853 + 35 H 6.621308 5.865803 4.231455 5.455792 6.792446 + 36 H 7.387602 6.717753 5.166351 6.262187 7.584160 + 37 H 7.640317 6.449801 5.350788 6.647688 7.553679 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285797 0.000000 + 33 H 5.223231 4.890710 0.000000 + 34 C 6.315912 3.796382 2.728366 0.000000 + 35 H 6.334902 3.331867 3.509536 1.092945 0.000000 + 36 H 7.164625 4.351243 3.467428 1.091862 1.758380 + 37 H 6.668940 4.660032 2.388906 1.089441 1.768076 + 36 37 + 36 H 0.000000 + 37 H 1.771224 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.631619 2.243999 1.192037 + 2 6 0 0.171783 2.604296 0.560341 + 3 6 0 1.265294 1.799213 0.352863 + 4 7 0 1.301145 0.505881 0.661271 + 5 6 0 2.460726 -0.339942 0.340643 + 6 6 0 2.492653 -1.342762 1.493954 + 7 6 0 1.011345 -1.517851 1.820790 + 8 6 0 0.472288 -0.098279 1.720214 + 9 1 0 -0.587435 -0.057565 1.475216 + 10 1 0 3.354896 0.282787 0.305820 + 11 6 0 2.399833 -1.044992 -1.044076 + 12 1 0 2.992653 -2.260903 1.201477 + 13 1 0 3.015526 -0.909822 2.347884 + 14 1 0 0.830474 -1.951822 2.801265 + 15 1 0 0.533096 -2.149997 1.069289 + 16 1 0 0.633367 0.462694 2.644426 + 17 8 0 3.291902 -1.859508 -1.252355 + 18 8 0 1.490035 -0.708863 -1.865054 + 19 1 0 0.337308 -0.030007 -1.550344 + 20 8 0 -0.570327 1.768187 -1.232990 + 21 7 0 -0.607353 0.528222 -1.260485 + 22 1 0 -4.623846 0.342797 0.907264 + 23 1 0 -2.706753 -3.330358 -0.183273 + 24 1 0 -4.590915 -2.126929 0.877334 + 25 6 0 -1.700307 -0.147859 -0.708085 + 26 6 0 -3.777426 -1.570909 0.431237 + 27 6 0 -1.673555 -1.543449 -0.734949 + 28 6 0 -2.759902 0.542392 -0.121016 + 29 6 0 -3.795596 -0.180949 0.449146 + 30 6 0 -2.717810 -2.248942 -0.164920 + 31 1 0 -0.838908 -2.050873 -1.202752 + 32 1 0 -2.765574 1.623234 -0.127134 + 33 1 0 2.093727 2.163922 -0.244993 + 34 6 0 0.151019 4.036593 0.158700 + 35 1 0 -0.728562 4.239087 -0.457631 + 36 1 0 0.093082 4.693137 1.029191 + 37 1 0 1.037984 4.300013 -0.416439 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4877782 0.3392951 0.2642124 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.4431718324 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.4404680834 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.4331808252 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45893 LenP2D= 93747. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.14D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999792 0.010957 -0.007298 0.015574 Ang= 2.34 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20031168. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 227. + Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 1264 463. + Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 237. + Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1428 354. + Error on total polarization charges = 0.04370 + SCF Done: E(RM062X) = -879.405052442 A.U. after 13 cycles + NFock= 13 Conv=0.63D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45893 LenP2D= 93747. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000006501 0.000151458 0.000260026 + 2 6 -0.001934275 0.000264226 -0.000357199 + 3 6 0.000978962 -0.001879830 -0.000040381 + 4 7 0.000676878 0.001463622 0.000551119 + 5 6 -0.000182338 -0.000171280 -0.000310938 + 6 6 -0.000041364 0.000027274 -0.000018892 + 7 6 0.000028906 -0.000092187 0.000001841 + 8 6 -0.000526454 -0.000092620 -0.000099968 + 9 1 0.000096435 0.000181904 0.000144999 + 10 1 -0.000140877 0.000004257 0.000132117 + 11 6 0.000291890 -0.000154617 -0.000754889 + 12 1 0.000014268 0.000001680 -0.000045089 + 13 1 0.000016457 -0.000005344 -0.000001648 + 14 1 -0.000020309 -0.000015433 -0.000021572 + 15 1 0.000052112 0.000065504 -0.000066615 + 16 1 0.000173415 -0.000144674 -0.000013767 + 17 8 0.000023723 0.000192711 0.000506586 + 18 8 0.000059345 -0.000208383 -0.000128418 + 19 1 -0.000336926 0.000027975 0.000264179 + 20 8 0.000654584 0.003385676 -0.000819316 + 21 7 -0.000052023 -0.002504752 0.000239039 + 22 1 -0.000022521 -0.000005504 0.000016621 + 23 1 -0.000007203 -0.000017483 0.000020878 + 24 1 -0.000000769 0.000000496 0.000004182 + 25 6 0.000013168 -0.000133260 0.000390720 + 26 6 -0.000069336 -0.000008263 0.000050343 + 27 6 0.000075783 0.000217141 0.000044466 + 28 6 0.000078358 -0.000140001 -0.000223349 + 29 6 -0.000045840 -0.000139647 -0.000008464 + 30 6 -0.000119375 0.000066544 0.000016944 + 31 1 0.000039089 0.000007704 0.000015047 + 32 1 0.000093979 0.000027620 0.000052636 + 33 1 -0.000033012 -0.000120410 -0.000054275 + 34 6 0.000109734 0.000009721 0.000205819 + 35 1 -0.000076505 -0.000112029 0.000129678 + 36 1 0.000135639 -0.000061891 -0.000033859 + 37 1 -0.000010098 -0.000087906 -0.000048602 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003385676 RMS 0.000542643 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003444215 RMS 0.000575970 + Search for a saddle point. + Step number 24 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 10 12 13 14 + 15 16 17 18 19 + 20 21 22 23 24 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 + Eigenvalues --- -0.19688 -0.00668 0.00040 0.00235 0.00686 + Eigenvalues --- 0.01082 0.01437 0.01662 0.01686 0.01813 + Eigenvalues --- 0.01876 0.01961 0.02099 0.02177 0.02362 + Eigenvalues --- 0.02405 0.02428 0.02606 0.02715 0.02867 + Eigenvalues --- 0.02890 0.03214 0.03537 0.03877 0.03922 + Eigenvalues --- 0.04078 0.04243 0.04387 0.04532 0.05106 + Eigenvalues --- 0.05491 0.05516 0.05593 0.05774 0.05922 + Eigenvalues --- 0.06135 0.06679 0.07122 0.07364 0.08887 + Eigenvalues --- 0.09278 0.09414 0.10435 0.10647 0.10805 + Eigenvalues --- 0.11073 0.11354 0.11992 0.12053 0.12316 + Eigenvalues --- 0.13214 0.14246 0.14477 0.14703 0.15646 + Eigenvalues --- 0.17107 0.17823 0.18465 0.18821 0.18996 + Eigenvalues --- 0.20342 0.21303 0.21932 0.22063 0.23266 + Eigenvalues --- 0.24225 0.24589 0.26860 0.27384 0.27477 + Eigenvalues --- 0.29606 0.30537 0.31638 0.32004 0.32448 + Eigenvalues --- 0.32612 0.32854 0.33042 0.33156 0.33364 + Eigenvalues --- 0.33521 0.33776 0.34132 0.34259 0.35192 + Eigenvalues --- 0.35404 0.35535 0.35576 0.35733 0.35778 + Eigenvalues --- 0.35801 0.36555 0.37904 0.40963 0.41256 + Eigenvalues --- 0.43692 0.45275 0.46465 0.50644 0.51751 + Eigenvalues --- 0.53510 0.59697 0.78538 1.08130 2.26099 + Eigenvectors required to have negative eigenvalues: + R23 D62 R21 R2 R4 + 1 0.39332 -0.29047 0.28879 0.24844 -0.24838 + D11 A65 R22 D4 A35 + 1 -0.24607 -0.23916 -0.20388 -0.15987 -0.15845 + RFO step: Lambda0=5.309018918D-05 Lambda=-6.68200302D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.03127852 RMS(Int)= 0.00041495 + Iteration 2 RMS(Cart)= 0.00366347 RMS(Int)= 0.00002066 + Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00002058 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002058 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04781 0.00013 0.00000 0.00037 0.00037 2.04818 + R2 2.59586 0.00141 0.00000 0.00352 0.00352 2.59938 + R3 2.81133 -0.00030 0.00000 -0.00085 -0.00085 2.81048 + R4 2.51348 -0.00180 0.00000 -0.00271 -0.00271 2.51078 + R5 2.04993 -0.00002 0.00000 -0.00033 -0.00033 2.04961 + R6 2.77915 0.00041 0.00000 -0.00206 -0.00206 2.77709 + R7 2.78590 0.00023 0.00000 0.00067 0.00066 2.78657 + R8 2.88874 0.00001 0.00000 -0.00278 -0.00278 2.88596 + R9 2.06019 -0.00013 0.00000 0.00059 0.00059 2.06077 + R10 2.93866 -0.00016 0.00000 0.00299 0.00299 2.94165 + R11 2.88563 -0.00031 0.00000 0.00127 0.00127 2.88689 + R12 2.05148 0.00002 0.00000 -0.00022 -0.00022 2.05126 + R13 2.06147 0.00001 0.00000 0.00013 0.00013 2.06160 + R14 2.87579 -0.00018 0.00000 0.00135 0.00135 2.87714 + R15 2.05483 -0.00001 0.00000 -0.00020 -0.00020 2.05463 + R16 2.06412 -0.00002 0.00000 0.00007 0.00007 2.06419 + R17 2.05685 -0.00009 0.00000 0.00016 0.00016 2.05701 + R18 2.06561 -0.00004 0.00000 -0.00013 -0.00013 2.06547 + R19 2.31644 -0.00024 0.00000 -0.00301 -0.00301 2.31343 + R20 2.40130 -0.00008 0.00000 0.00287 0.00287 2.40417 + R21 2.59703 0.00026 0.00000 -0.03736 -0.03736 2.55967 + R22 2.14467 -0.00009 0.00000 0.02709 0.02709 2.17176 + R23 2.34482 0.00344 0.00000 0.00902 0.00902 2.35383 + R24 2.64344 0.00023 0.00000 0.00010 0.00010 2.64354 + R25 2.04421 0.00002 0.00000 0.00016 0.00016 2.04436 + R26 2.04398 0.00002 0.00000 0.00005 0.00005 2.04404 + R27 2.04399 0.00000 0.00000 0.00001 0.00001 2.04399 + R28 2.63826 -0.00016 0.00000 -0.00049 -0.00049 2.63776 + R29 2.63468 -0.00016 0.00000 -0.00048 -0.00048 2.63421 + R30 2.62709 -0.00010 0.00000 -0.00051 -0.00051 2.62658 + R31 2.63067 -0.00005 0.00000 0.00013 0.00013 2.63080 + R32 2.61379 0.00016 0.00000 0.00043 0.00043 2.61421 + R33 2.04663 0.00001 0.00000 0.00022 0.00022 2.04685 + R34 2.61914 0.00014 0.00000 0.00077 0.00077 2.61991 + R35 2.04256 0.00003 0.00000 0.00019 0.00019 2.04275 + R36 2.06537 -0.00003 0.00000 -0.00032 -0.00032 2.06505 + R37 2.06332 -0.00006 0.00000 -0.00000 -0.00000 2.06332 + R38 2.05875 0.00001 0.00000 -0.00007 -0.00007 2.05868 + A1 2.07529 0.00020 0.00000 0.00100 0.00099 2.07627 + A2 2.05684 -0.00001 0.00000 0.00100 0.00098 2.05782 + A3 2.13482 -0.00022 0.00000 -0.00018 -0.00020 2.13463 + A4 2.16075 -0.00116 0.00000 -0.00084 -0.00085 2.15990 + A5 2.08763 0.00066 0.00000 0.00103 0.00102 2.08866 + A6 2.01986 0.00045 0.00000 0.00093 0.00093 2.02079 + A7 2.12933 0.00106 0.00000 -0.00126 -0.00126 2.12806 + A8 2.15303 -0.00079 0.00000 0.00031 0.00031 2.15334 + A9 1.94358 -0.00015 0.00000 -0.00112 -0.00114 1.94244 + A10 1.80213 -0.00013 0.00000 0.00064 0.00060 1.80273 + A11 1.90196 0.00041 0.00000 -0.00342 -0.00341 1.89855 + A12 2.00867 -0.00019 0.00000 0.00479 0.00478 2.01345 + A13 1.96242 -0.00022 0.00000 -0.00063 -0.00062 1.96179 + A14 1.95541 -0.00003 0.00000 0.00466 0.00465 1.96006 + A15 1.83656 0.00015 0.00000 -0.00599 -0.00598 1.83058 + A16 1.78896 0.00024 0.00000 -0.00293 -0.00294 1.78602 + A17 1.94033 -0.00009 0.00000 0.00092 0.00092 1.94125 + A18 1.91797 -0.00008 0.00000 -0.00121 -0.00121 1.91676 + A19 1.99049 -0.00012 0.00000 0.00140 0.00140 1.99189 + A20 1.92083 0.00001 0.00000 0.00007 0.00007 1.92090 + A21 1.90264 0.00004 0.00000 0.00143 0.00143 1.90407 + A22 1.79519 0.00003 0.00000 -0.00048 -0.00049 1.79470 + A23 1.98244 0.00001 0.00000 0.00178 0.00179 1.98423 + A24 1.92180 -0.00005 0.00000 -0.00310 -0.00310 1.91870 + A25 1.95300 0.00003 0.00000 0.00123 0.00124 1.95423 + A26 1.91696 -0.00006 0.00000 0.00066 0.00066 1.91762 + A27 1.89290 0.00003 0.00000 -0.00017 -0.00017 1.89274 + A28 1.80349 0.00010 0.00000 -0.00016 -0.00018 1.80331 + A29 1.95022 -0.00000 0.00000 -0.00079 -0.00078 1.94943 + A30 1.89037 -0.00007 0.00000 -0.00022 -0.00022 1.89016 + A31 1.97648 -0.00010 0.00000 0.00465 0.00465 1.98113 + A32 1.95051 0.00005 0.00000 -0.00359 -0.00358 1.94693 + A33 1.89083 0.00001 0.00000 -0.00012 -0.00012 1.89071 + A34 2.00873 -0.00012 0.00000 0.00371 0.00370 2.01243 + A35 2.07534 -0.00069 0.00000 -0.00707 -0.00708 2.06826 + A36 2.19819 0.00083 0.00000 0.00301 0.00300 2.20119 + A37 2.19353 -0.00051 0.00000 -0.01279 -0.01279 2.18074 + A38 2.06275 -0.00075 0.00000 -0.00545 -0.00548 2.05728 + A39 2.11003 0.00036 0.00000 0.01119 0.01117 2.12120 + A40 2.09156 0.00043 0.00000 -0.00388 -0.00387 2.08769 + A41 2.04943 0.00013 0.00000 0.00079 0.00079 2.05022 + A42 2.11859 -0.00005 0.00000 0.00021 0.00021 2.11880 + A43 2.11480 -0.00008 0.00000 -0.00097 -0.00097 2.11383 + A44 2.09304 0.00005 0.00000 0.00034 0.00034 2.09338 + A45 2.09291 0.00006 0.00000 0.00031 0.00031 2.09323 + A46 2.09722 -0.00011 0.00000 -0.00066 -0.00066 2.09656 + A47 2.07999 0.00003 0.00000 0.00062 0.00062 2.08061 + A48 2.08453 -0.00004 0.00000 -0.00009 -0.00009 2.08444 + A49 2.11866 0.00000 0.00000 -0.00054 -0.00054 2.11813 + A50 2.07459 0.00008 0.00000 0.00070 0.00069 2.07528 + A51 2.09056 -0.00009 0.00000 -0.00120 -0.00120 2.08935 + A52 2.11798 0.00000 0.00000 0.00053 0.00053 2.11851 + A53 2.09387 -0.00003 0.00000 -0.00028 -0.00028 2.09359 + A54 2.08711 0.00001 0.00000 0.00018 0.00018 2.08729 + A55 2.10220 0.00002 0.00000 0.00010 0.00010 2.10230 + A56 2.09672 -0.00005 0.00000 -0.00027 -0.00027 2.09645 + A57 2.08892 -0.00000 0.00000 0.00007 0.00007 2.08899 + A58 2.09755 0.00005 0.00000 0.00019 0.00019 2.09774 + A59 1.91968 -0.00019 0.00000 -0.00105 -0.00105 1.91863 + A60 1.94381 0.00002 0.00000 0.00046 0.00046 1.94427 + A61 1.94331 -0.00008 0.00000 -0.00073 -0.00073 1.94257 + A62 1.87075 0.00010 0.00000 0.00048 0.00048 1.87123 + A63 1.88884 0.00013 0.00000 0.00093 0.00093 1.88977 + A64 1.89515 0.00003 0.00000 -0.00001 -0.00001 1.89514 + A65 3.12245 -0.00240 0.00000 -0.02486 -0.02478 3.09767 + A66 3.16144 -0.00307 0.00000 -0.01835 -0.01840 3.14304 + D1 0.23539 0.00037 0.00000 -0.01664 -0.01664 0.21875 + D2 -3.09916 0.00007 0.00000 -0.00935 -0.00935 -3.10851 + D3 -3.10309 0.00013 0.00000 -0.00559 -0.00559 -3.10868 + D4 -0.15445 -0.00016 0.00000 0.00169 0.00169 -0.15276 + D5 -1.11465 -0.00001 0.00000 0.01643 0.01643 -1.09822 + D6 0.95679 0.00000 0.00000 0.01663 0.01664 0.97343 + D7 3.07484 -0.00000 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0.00002 0.00000 0.00512 0.00512 -2.34053 + D26 1.85614 0.00005 0.00000 0.00589 0.00588 1.86202 + D27 0.57934 -0.00011 0.00000 0.01064 0.01065 0.58999 + D28 2.71282 -0.00016 0.00000 0.01101 0.01102 2.72384 + D29 -1.46242 -0.00022 0.00000 0.01260 0.01261 -1.44982 + D30 2.62664 0.00019 0.00000 0.00667 0.00667 2.63331 + D31 -1.52306 0.00014 0.00000 0.00704 0.00704 -1.51603 + D32 0.58487 0.00008 0.00000 0.00863 0.00863 0.59350 + D33 -1.59225 0.00022 0.00000 0.00178 0.00178 -1.59047 + D34 0.54123 0.00017 0.00000 0.00215 0.00214 0.54338 + D35 2.64917 0.00011 0.00000 0.00374 0.00374 2.65291 + D36 -3.01092 0.00129 0.00000 0.05535 0.05535 -2.95557 + D37 0.17443 0.00092 0.00000 0.06327 0.06326 0.23769 + D38 -0.95917 0.00097 0.00000 0.06299 0.06300 -0.89618 + D39 2.22618 0.00059 0.00000 0.07090 0.07091 2.29709 + D40 1.17842 0.00079 0.00000 0.06101 0.06101 1.23943 + D41 -1.91941 0.00041 0.00000 0.06892 0.06892 -1.85049 + D42 -0.71715 0.00003 0.00000 -0.00425 -0.00424 -0.72140 + D43 -2.83137 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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.300337 2.301620 1.178039 + 2 6 0 0.479493 2.585796 0.481013 + 3 6 0 1.474005 1.681412 0.189244 + 4 7 0 1.421361 0.394937 0.517132 + 5 6 0 2.470422 -0.552872 0.116173 + 6 6 0 2.532811 -1.525494 1.291933 + 7 6 0 1.076591 -1.576382 1.750881 + 8 6 0 0.641724 -0.120263 1.657809 + 9 1 0 -0.428480 0.004239 1.502739 + 10 1 0 3.403913 -0.006016 -0.020811 + 11 6 0 2.229980 -1.279377 -1.239389 + 12 1 0 2.935559 -2.486071 0.986392 + 13 1 0 3.159974 -1.110648 2.082343 + 14 1 0 0.948437 -1.975846 2.753951 + 15 1 0 0.489139 -2.184267 1.059115 + 16 1 0 0.927379 0.441904 2.550570 + 17 8 0 2.989667 -2.209639 -1.476437 + 18 8 0 1.324762 -0.834170 -2.014599 + 19 1 0 0.262393 -0.091738 -1.621049 + 20 8 0 -0.458129 1.799719 -1.283392 + 21 7 0 -0.608332 0.563517 -1.256015 + 22 1 0 -4.414979 0.840900 1.254616 + 23 1 0 -2.941286 -3.035728 0.181092 + 24 1 0 -4.605802 -1.620103 1.342653 + 25 6 0 -1.703613 0.014993 -0.580439 + 26 6 0 -3.789827 -1.160931 0.801099 + 27 6 0 -1.805881 -1.376593 -0.542899 + 28 6 0 -2.640566 0.823659 0.060899 + 29 6 0 -3.681521 0.223929 0.752875 + 30 6 0 -2.853719 -1.958124 0.148188 + 31 1 0 -1.067001 -1.978611 -1.057519 + 32 1 0 -2.548612 1.899190 0.003587 + 33 1 0 2.276894 1.964504 -0.482767 + 34 6 0 0.553433 4.011017 0.062493 + 35 1 0 -0.357998 4.290065 -0.471914 + 36 1 0 0.638737 4.675477 0.924684 + 37 1 0 1.403074 4.186419 -0.596408 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083852 0.000000 + 3 C 2.123833 1.375534 0.000000 + 4 N 2.652637 2.385012 1.328646 0.000000 + 5 C 4.117377 3.734722 2.447491 1.469571 0.000000 + 6 C 4.763034 4.666519 3.552638 2.350253 1.527185 + 7 C 4.154875 4.392359 3.634539 2.350980 2.379624 + 8 C 2.642570 2.955321 2.468888 1.474588 2.430623 + 9 H 2.323749 2.921092 2.856157 2.132130 3.261376 + 10 H 4.525914 3.939740 2.572175 2.093002 1.090514 + 11 C 5.006995 4.578597 3.373241 2.557842 1.556653 + 12 H 5.781845 5.657871 4.487705 3.288344 2.170459 + 13 H 4.943187 4.838692 3.771196 2.781986 2.156947 + 14 H 4.726484 5.118079 4.497719 3.293574 3.361423 + 15 H 4.556380 4.804976 4.082905 2.795546 2.734241 + 16 H 2.617187 3.013293 2.722323 2.093106 3.049074 + 17 O 6.182381 5.755761 4.495776 3.635618 2.356034 + 18 O 4.760994 4.317259 3.347738 2.815972 2.435540 + 19 H 3.725551 3.411010 2.808777 2.480299 2.847101 + 20 O 2.517031 2.147133 2.432241 2.957665 4.008726 + 21 N 3.006740 2.879279 2.770305 2.700393 3.550768 + 22 H 4.366904 5.253473 6.043311 5.899630 7.116699 + 23 H 6.037865 6.587353 6.461136 5.560133 5.954442 + 24 H 5.826152 6.655242 7.013873 6.408476 7.260591 + 25 C 3.207818 3.535769 3.669690 3.333839 4.269697 + 26 C 4.930303 5.689246 6.013419 5.445902 6.326893 + 27 C 4.330998 4.687415 4.543686 3.831067 4.404504 + 28 C 2.984802 3.607824 4.204986 4.109891 5.293401 + 29 C 3.991237 4.792323 5.387150 5.111186 6.233395 + 30 C 5.072059 5.645201 5.654831 4.893806 5.506564 + 31 H 4.889364 5.058907 4.626759 3.782222 3.990444 + 32 H 2.568273 3.141462 4.032783 4.276352 5.587127 + 33 H 3.084484 2.132024 1.084606 2.048236 2.594872 + 34 C 2.212556 1.487239 2.508103 3.746469 4.950436 + 35 H 2.584489 2.124617 3.255524 4.395038 5.639136 + 36 H 2.565393 2.142187 3.194209 4.370540 5.598606 + 37 H 3.098829 2.139120 2.626279 3.951663 4.909979 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527678 0.000000 + 8 C 2.384271 1.522517 0.000000 + 9 H 3.339725 2.196629 1.088524 0.000000 + 10 H 2.188818 3.319845 3.234271 4.124142 0.000000 + 11 C 2.561224 3.218732 3.501408 4.029187 2.117663 + 12 H 1.085482 2.206295 3.362964 4.217228 2.717441 + 13 H 1.090953 2.160384 2.739101 3.802094 2.388090 + 14 H 2.202397 1.087264 2.176876 2.717014 4.196295 + 15 H 2.159811 1.092321 2.154491 2.414205 3.795646 + 16 H 2.834119 2.176062 1.093001 1.768574 3.598035 + 17 O 2.888017 3.804794 4.438674 5.045837 2.673275 + 18 O 3.587542 3.845948 3.802997 4.018514 2.997315 + 19 H 3.961807 3.773196 3.300852 3.200715 3.526650 + 20 O 5.160916 4.791685 3.680581 3.314688 4.446365 + 21 N 4.552228 4.057038 3.243543 2.820614 4.236533 + 22 H 7.339822 6.020538 5.163007 4.080900 7.967374 + 23 H 5.786235 4.553819 4.849598 4.159609 7.034307 + 24 H 7.139420 5.697206 5.466752 4.484878 8.283710 + 25 C 4.881205 3.961952 3.244789 2.442481 5.138137 + 26 C 6.352131 4.975611 4.632018 3.626096 7.332070 + 27 C 4.713069 3.689172 3.523103 2.826405 5.412302 + 28 C 5.813586 4.736401 3.770217 2.764720 6.101701 + 29 C 6.478347 5.184281 4.430330 3.345569 7.131258 + 30 C 5.523588 4.261654 4.227862 3.401098 6.557229 + 31 H 4.322485 3.555824 3.707588 3.300656 4.995494 + 32 H 6.261721 5.317400 4.122243 3.214538 6.250037 + 33 H 3.923663 4.355202 3.406185 3.886376 2.316576 + 34 C 6.006864 5.860323 4.429481 4.369523 4.926331 + 35 H 6.729685 6.435377 4.998616 4.719378 5.728157 + 36 H 6.494183 6.321397 4.851453 4.826340 5.518744 + 37 H 6.121118 6.231071 4.920230 5.025101 4.680939 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.628317 0.000000 + 13 H 3.453587 1.772924 0.000000 + 14 H 4.251374 2.707997 2.467898 0.000000 + 15 H 3.021999 2.466038 3.054998 1.768293 0.000000 + 16 H 4.361578 3.879752 2.759373 2.426381 3.051765 + 17 O 1.224216 2.478884 3.728498 4.702920 3.561223 + 18 O 1.272234 3.785418 4.497708 4.917734 3.459588 + 19 H 2.329710 4.435921 4.811369 4.812603 3.407840 + 20 O 4.087627 5.919209 5.734900 5.703811 4.717712 + 21 N 3.384161 5.185319 5.305431 4.995169 3.756938 + 22 H 7.407504 8.072861 7.865977 6.240857 5.765434 + 23 H 5.643096 5.957175 6.674284 4.782562 3.641940 + 24 H 7.315118 7.599272 7.817542 5.741766 5.133916 + 25 C 4.193180 5.498381 5.657911 4.702655 3.511843 + 26 C 6.357333 6.857196 7.067096 5.189302 4.407191 + 27 C 4.096672 5.104010 5.623374 4.337578 2.913057 + 28 C 5.462208 6.550115 6.440035 5.288733 4.454111 + 29 C 6.416765 7.154325 7.096100 5.502710 4.825722 + 30 C 5.313197 5.873419 6.373671 4.609415 3.472122 + 31 H 3.375216 4.522783 5.336610 4.311531 2.635148 + 32 H 5.872241 7.090313 6.779993 5.899979 5.197758 + 33 H 3.331282 4.732851 4.100753 5.269487 4.773444 + 34 C 5.700348 6.981423 6.091413 6.575903 6.275264 + 35 H 6.189130 7.673995 6.933114 7.167609 6.706614 + 36 H 6.532652 7.521101 6.416857 6.905231 6.862692 + 37 H 5.565261 7.026798 6.190423 7.028877 6.645426 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.244091 0.000000 + 18 O 4.756789 2.225633 0.000000 + 19 H 4.257862 3.456073 1.354517 0.000000 + 20 O 4.296808 5.291457 3.263547 2.052017 0.000000 + 21 N 4.106493 4.548030 2.503164 1.149248 1.245595 + 22 H 5.511759 8.461277 6.814562 5.569297 4.797654 + 23 H 5.716199 6.213375 5.278929 4.709390 5.629595 + 24 H 6.027191 8.123174 6.860060 5.900742 5.982850 + 25 C 4.111884 5.270548 3.456726 2.226980 2.287056 + 26 C 5.280318 7.228311 5.847559 4.840502 4.920444 + 27 C 4.510786 4.956080 3.501578 2.662896 3.528984 + 28 C 4.367428 6.577523 4.772831 3.477653 2.742780 + 29 C 4.951886 7.442904 5.817332 4.614067 4.125500 + 30 C 5.082154 6.070241 4.837420 4.040266 4.680776 + 31 H 4.780664 4.084778 2.818914 2.375951 3.833735 + 32 H 4.548990 7.053047 5.152413 3.808541 2.456894 + 33 H 3.652483 4.349586 3.329510 3.095486 2.854559 + 34 C 4.366798 6.855662 5.327767 4.444280 2.779298 + 35 H 5.059244 7.379843 5.609754 4.572264 2.621134 + 36 H 4.544222 7.661401 6.282215 5.417447 3.787967 + 37 H 4.914382 6.648405 5.217635 4.544632 3.103604 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.568454 0.000000 + 23 H 4.523552 4.283979 0.000000 + 24 H 5.244143 2.469960 2.474637 0.000000 + 25 C 1.398900 3.376544 3.379152 3.846365 0.000000 + 26 C 4.162613 2.145652 2.149254 1.081636 2.764730 + 27 C 2.388867 3.867264 2.136829 3.384400 1.395844 + 28 C 2.435551 2.138644 3.872951 3.387776 1.393964 + 29 C 3.687200 1.081831 3.391202 2.145365 2.394472 + 30 C 3.656805 3.390613 1.081657 2.147277 2.397255 + 31 H 2.590790 4.950209 2.482862 4.290975 2.146471 + 32 H 2.671200 2.483622 4.953698 4.290752 2.145998 + 33 H 3.299274 7.004438 7.257578 7.972018 4.433348 + 34 C 3.869550 6.012978 7.866622 7.743773 4.634202 + 35 H 3.816366 5.597923 7.795322 7.501106 4.483158 + 36 H 4.818594 6.352391 8.534177 8.204524 5.428822 + 37 H 4.195981 6.961934 8.463887 8.578010 5.201207 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.406009 0.000000 + 28 C 2.409833 2.429482 0.000000 + 29 C 1.389926 2.785449 1.386396 0.000000 + 30 C 1.392159 1.383382 2.791303 2.410862 0.000000 + 31 H 3.396593 1.083145 3.402894 3.868388 2.155577 + 32 H 3.397202 3.403095 1.080975 2.156714 3.872063 + 33 H 6.944189 5.275945 5.077254 6.329227 6.489092 + 34 C 6.794004 5.912631 4.512303 5.723067 6.873622 + 35 H 6.565925 5.849139 4.184492 5.392530 6.756702 + 36 H 7.327422 6.690105 5.131905 6.205677 7.536900 + 37 H 7.583759 6.422411 5.300116 6.585969 7.511999 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284678 0.000000 + 33 H 5.201935 4.850393 0.000000 + 34 C 6.305226 3.753127 2.730539 0.000000 + 35 H 6.335765 3.277373 3.514401 1.092778 0.000000 + 36 H 7.149514 4.326127 3.466100 1.091860 1.758554 + 37 H 6.657439 4.605131 2.390269 1.089407 1.768506 + 36 37 + 36 H 0.000000 + 37 H 1.771189 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.716672 2.195851 1.204685 + 2 6 0 0.082345 2.590346 0.587692 + 3 6 0 1.198579 1.816945 0.368677 + 4 7 0 1.269767 0.523317 0.663227 + 5 6 0 2.454690 -0.283424 0.339553 + 6 6 0 2.527990 -1.278941 1.495350 + 7 6 0 1.053322 -1.512674 1.818647 + 8 6 0 0.459239 -0.114530 1.717080 + 9 1 0 -0.600367 -0.110014 1.467883 + 10 1 0 3.325387 0.371951 0.299675 + 11 6 0 2.421966 -0.989682 -1.047278 + 12 1 0 3.066773 -2.176251 1.207568 + 13 1 0 3.029758 -0.819422 2.348140 + 14 1 0 0.885585 -1.955798 2.797243 + 15 1 0 0.604979 -2.162353 1.063617 + 16 1 0 0.596808 0.448445 2.643786 + 17 8 0 3.304185 -1.817709 -1.233733 + 18 8 0 1.542164 -0.628066 -1.892123 + 19 1 0 0.369010 -0.026524 -1.581365 + 20 8 0 -0.596954 1.757099 -1.270918 + 21 7 0 -0.601778 0.511575 -1.283387 + 22 1 0 -4.620449 0.266590 0.875556 + 23 1 0 -2.610132 -3.377324 -0.140806 + 24 1 0 -4.525984 -2.201495 0.893972 + 25 6 0 -1.679665 -0.181223 -0.722038 + 26 6 0 -3.725576 -1.633996 0.438749 + 27 6 0 -1.619600 -1.575773 -0.723299 + 28 6 0 -2.758392 0.492773 -0.151763 + 29 6 0 -3.777934 -0.245086 0.429780 + 30 6 0 -2.648025 -2.296333 -0.142885 + 31 1 0 -0.772358 -2.071568 -1.181089 + 32 1 0 -2.789554 1.572985 -0.177787 + 33 1 0 2.018332 2.212245 -0.221333 + 34 6 0 0.023787 4.027047 0.207769 + 35 1 0 -0.863691 4.215376 -0.401394 + 36 1 0 -0.046213 4.669330 1.087957 + 37 1 0 0.901360 4.320439 -0.367203 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4877593 0.3407517 0.2661617 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1534.5471383379 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1534.5444298560 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1534.5371663305 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45914 LenP2D= 93818. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.11D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999931 -0.001762 0.001383 -0.011557 Ang= -1.35 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20311212. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 753. + Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 1833 737. + Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2602. + Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1124 828. + Error on total polarization charges = 0.04359 + SCF Done: E(RM062X) = -879.404877183 A.U. after 12 cycles + NFock= 12 Conv=0.75D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.56 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45914 LenP2D= 93818. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000080175 -0.000102875 -0.000181429 + 2 6 0.001681057 -0.001227954 -0.001912404 + 3 6 -0.001763295 0.003595915 0.000774050 + 4 7 -0.000139281 -0.001666864 0.000307705 + 5 6 0.001146203 -0.000273039 -0.000631117 + 6 6 -0.000474042 0.000083672 0.000291328 + 7 6 0.000000770 -0.000060072 -0.000416356 + 8 6 0.000252518 -0.000040866 0.000021373 + 9 1 0.000146764 -0.000115211 0.000279980 + 10 1 0.000012498 -0.000118148 0.000103705 + 11 6 -0.000584568 0.001023122 0.001758689 + 12 1 -0.000139808 -0.000015904 -0.000037655 + 13 1 0.000008573 -0.000113181 0.000061785 + 14 1 -0.000001009 0.000069097 0.000065003 + 15 1 -0.000097269 -0.000000858 0.000011617 + 16 1 0.000092187 0.000068403 -0.000056949 + 17 8 0.000081887 -0.000035496 -0.000591918 + 18 8 -0.000734336 -0.000860640 -0.000984714 + 19 1 0.000115915 0.001243121 0.001549685 + 20 8 -0.000215709 -0.006375994 0.002274783 + 21 7 0.000600320 0.004229633 -0.001982498 + 22 1 0.000045005 0.000004962 -0.000011829 + 23 1 0.000003012 0.000017465 -0.000034494 + 24 1 -0.000003089 -0.000007486 -0.000031740 + 25 6 -0.000177652 0.000360754 -0.000852786 + 26 6 0.000102096 -0.000033119 -0.000071146 + 27 6 -0.000093710 -0.000261329 -0.000096448 + 28 6 -0.000167071 0.000159434 0.000343672 + 29 6 0.000090565 0.000276870 -0.000076186 + 30 6 0.000272593 -0.000080263 -0.000038127 + 31 1 0.000058873 -0.000031444 0.000046262 + 32 1 -0.000051488 -0.000112418 0.000015844 + 33 1 -0.000029697 0.000068722 -0.000024424 + 34 6 -0.000037313 0.000109729 0.000166414 + 35 1 -0.000040701 0.000165575 0.000045574 + 36 1 0.000112171 0.000074513 0.000013810 + 37 1 0.000007204 -0.000017825 -0.000099057 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006375994 RMS 0.000998668 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006403070 RMS 0.000974886 + Search for a saddle point. + Step number 25 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 + Eigenvalues --- -0.19688 -0.00670 0.00040 0.00235 0.00685 + Eigenvalues --- 0.01082 0.01437 0.01663 0.01686 0.01813 + Eigenvalues --- 0.01876 0.01961 0.02099 0.02177 0.02362 + Eigenvalues --- 0.02406 0.02428 0.02606 0.02715 0.02867 + Eigenvalues --- 0.02890 0.03214 0.03537 0.03876 0.03922 + Eigenvalues --- 0.04078 0.04243 0.04387 0.04532 0.05105 + Eigenvalues --- 0.05491 0.05516 0.05593 0.05774 0.05922 + Eigenvalues --- 0.06137 0.06682 0.07122 0.07363 0.08886 + Eigenvalues --- 0.09279 0.09414 0.10435 0.10646 0.10803 + Eigenvalues --- 0.11073 0.11354 0.11992 0.12053 0.12316 + Eigenvalues --- 0.13214 0.14246 0.14477 0.14703 0.15647 + Eigenvalues --- 0.17103 0.17822 0.18457 0.18821 0.18996 + Eigenvalues --- 0.20346 0.21302 0.21933 0.22063 0.23266 + Eigenvalues --- 0.24228 0.24593 0.26865 0.27385 0.27477 + Eigenvalues --- 0.29608 0.30539 0.31640 0.32005 0.32448 + Eigenvalues --- 0.32612 0.32854 0.33042 0.33156 0.33364 + Eigenvalues --- 0.33521 0.33777 0.34133 0.34259 0.35192 + Eigenvalues --- 0.35404 0.35535 0.35576 0.35733 0.35778 + Eigenvalues --- 0.35801 0.36555 0.37905 0.40962 0.41254 + Eigenvalues --- 0.43689 0.45275 0.46465 0.50644 0.51751 + Eigenvalues --- 0.53511 0.59694 0.78538 1.08055 2.26028 + Eigenvectors required to have negative eigenvalues: + R23 D62 R21 R2 R4 + 1 -0.39332 0.28993 -0.28877 -0.24844 0.24838 + D11 A65 R22 D4 A35 + 1 0.24589 0.23937 0.20389 0.15997 0.15857 + RFO step: Lambda0=1.151753525D-05 Lambda=-6.97462732D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.04389975 RMS(Int)= 0.00048821 + Iteration 2 RMS(Cart)= 0.00292355 RMS(Int)= 0.00003941 + Iteration 3 RMS(Cart)= 0.00000584 RMS(Int)= 0.00003937 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003937 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04818 -0.00003 0.00000 -0.00019 -0.00019 2.04800 + R2 2.59938 -0.00225 0.00000 -0.00776 -0.00776 2.59163 + R3 2.81048 0.00028 0.00000 0.00127 0.00127 2.81174 + R4 2.51078 0.00284 0.00000 0.00683 0.00683 2.51761 + R5 2.04961 0.00001 0.00000 0.00050 0.00050 2.05011 + R6 2.77709 0.00007 0.00000 0.00436 0.00436 2.78145 + R7 2.78657 -0.00008 0.00000 -0.00123 -0.00124 2.78533 + R8 2.88596 -0.00015 0.00000 0.00398 0.00398 2.88994 + R9 2.06077 -0.00006 0.00000 -0.00128 -0.00128 2.05949 + R10 2.94165 -0.00074 0.00000 -0.00490 -0.00489 2.93675 + R11 2.88689 0.00017 0.00000 -0.00294 -0.00294 2.88395 + R12 2.05126 -0.00002 0.00000 0.00005 0.00005 2.05132 + R13 2.06160 0.00000 0.00000 -0.00011 -0.00011 2.06149 + R14 2.87714 0.00014 0.00000 -0.00244 -0.00244 2.87470 + R15 2.05463 0.00003 0.00000 0.00037 0.00037 2.05500 + R16 2.06419 0.00005 0.00000 -0.00002 -0.00002 2.06417 + R17 2.05701 -0.00020 0.00000 -0.00069 -0.00069 2.05632 + R18 2.06547 0.00001 0.00000 0.00030 0.00030 2.06577 + R19 2.31343 0.00019 0.00000 0.00321 0.00321 2.31664 + R20 2.40417 -0.00043 0.00000 -0.00129 -0.00129 2.40288 + R21 2.55967 -0.00046 0.00000 0.02909 0.02909 2.58875 + R22 2.17176 -0.00157 0.00000 -0.02757 -0.02757 2.14420 + R23 2.35383 -0.00640 0.00000 -0.01695 -0.01695 2.33688 + R24 2.64354 -0.00055 0.00000 0.00115 0.00115 2.64469 + R25 2.04436 -0.00003 0.00000 -0.00022 -0.00022 2.04414 + R26 2.04404 -0.00002 0.00000 -0.00010 -0.00010 2.04394 + R27 2.04399 -0.00001 0.00000 0.00002 0.00002 2.04401 + R28 2.63776 0.00016 0.00000 0.00047 0.00047 2.63824 + R29 2.63421 0.00017 0.00000 0.00038 0.00038 2.63459 + R30 2.62658 0.00021 0.00000 0.00094 0.00094 2.62752 + R31 2.63080 0.00007 0.00000 -0.00018 -0.00018 2.63062 + R32 2.61421 -0.00032 0.00000 -0.00066 -0.00066 2.61355 + R33 2.04685 0.00003 0.00000 -0.00020 -0.00020 2.04665 + R34 2.61991 -0.00026 0.00000 -0.00123 -0.00123 2.61868 + R35 2.04275 -0.00012 0.00000 -0.00037 -0.00037 2.04238 + R36 2.06505 0.00005 0.00000 0.00017 0.00017 2.06523 + R37 2.06332 0.00007 0.00000 0.00022 0.00022 2.06353 + R38 2.05868 0.00006 0.00000 0.00040 0.00040 2.05908 + A1 2.07627 -0.00007 0.00000 0.00023 0.00020 2.07647 + A2 2.05782 0.00003 0.00000 -0.00171 -0.00173 2.05609 + A3 2.13463 0.00003 0.00000 -0.00070 -0.00073 2.13389 + A4 2.15990 0.00161 0.00000 0.00158 0.00155 2.16145 + A5 2.08866 -0.00098 0.00000 -0.00103 -0.00106 2.08760 + A6 2.02079 -0.00067 0.00000 -0.00268 -0.00271 2.01808 + A7 2.12806 -0.00095 0.00000 0.00475 0.00475 2.13282 + A8 2.15334 0.00114 0.00000 -0.00197 -0.00198 2.15136 + A9 1.94244 -0.00016 0.00000 0.00098 0.00093 1.94337 + A10 1.80273 0.00045 0.00000 -0.00216 -0.00222 1.80051 + A11 1.89855 -0.00021 0.00000 0.00433 0.00434 1.90289 + A12 2.01345 -0.00111 0.00000 -0.00344 -0.00348 2.00997 + A13 1.96179 0.00022 0.00000 0.00188 0.00190 1.96369 + A14 1.96006 0.00066 0.00000 -0.00864 -0.00865 1.95141 + A15 1.83058 -0.00004 0.00000 0.00819 0.00820 1.83878 + A16 1.78602 -0.00039 0.00000 0.00375 0.00374 1.78975 + A17 1.94125 0.00021 0.00000 -0.00264 -0.00263 1.93862 + A18 1.91676 0.00009 0.00000 0.00279 0.00278 1.91954 + A19 1.99189 -0.00000 0.00000 -0.00192 -0.00191 1.98998 + A20 1.92090 0.00015 0.00000 -0.00024 -0.00025 1.92065 + A21 1.90407 -0.00006 0.00000 -0.00129 -0.00129 1.90279 + A22 1.79470 0.00029 0.00000 -0.00076 -0.00079 1.79392 + A23 1.98423 -0.00020 0.00000 -0.00280 -0.00280 1.98143 + A24 1.91870 0.00009 0.00000 0.00516 0.00517 1.92387 + A25 1.95423 -0.00002 0.00000 -0.00181 -0.00180 1.95243 + A26 1.91762 -0.00022 0.00000 -0.00031 -0.00031 1.91732 + A27 1.89274 0.00006 0.00000 0.00061 0.00061 1.89335 + A28 1.80331 -0.00011 0.00000 -0.00000 -0.00004 1.80327 + A29 1.94943 0.00017 0.00000 0.00218 0.00219 1.95163 + A30 1.89016 -0.00002 0.00000 -0.00004 -0.00003 1.89012 + A31 1.98113 -0.00008 0.00000 -0.00515 -0.00514 1.97599 + A32 1.94693 0.00008 0.00000 0.00359 0.00360 1.95053 + A33 1.89071 -0.00003 0.00000 -0.00029 -0.00029 1.89042 + A34 2.01243 0.00158 0.00000 -0.00498 -0.00498 2.00744 + A35 2.06826 -0.00228 0.00000 0.01254 0.01253 2.08079 + A36 2.20119 0.00066 0.00000 -0.00725 -0.00726 2.19393 + A37 2.18074 -0.00475 0.00000 -0.00439 -0.00439 2.17636 + A38 2.05728 0.00060 0.00000 0.00480 0.00472 2.06200 + A39 2.12120 -0.00060 0.00000 -0.01395 -0.01400 2.10720 + A40 2.08769 -0.00020 0.00000 0.00562 0.00561 2.09330 + A41 2.05022 -0.00058 0.00000 -0.00251 -0.00251 2.04771 + A42 2.11880 0.00040 0.00000 0.00054 0.00054 2.11934 + A43 2.11383 0.00017 0.00000 0.00190 0.00190 2.11572 + A44 2.09338 -0.00007 0.00000 -0.00063 -0.00063 2.09275 + A45 2.09323 -0.00010 0.00000 -0.00066 -0.00066 2.09257 + A46 2.09656 0.00016 0.00000 0.00129 0.00129 2.09786 + A47 2.08061 -0.00004 0.00000 -0.00104 -0.00105 2.07957 + A48 2.08444 0.00003 0.00000 0.00008 0.00008 2.08451 + A49 2.11813 0.00001 0.00000 0.00098 0.00098 2.11910 + A50 2.07528 -0.00015 0.00000 -0.00116 -0.00116 2.07412 + A51 2.08935 0.00012 0.00000 0.00136 0.00136 2.09071 + A52 2.11851 0.00003 0.00000 -0.00020 -0.00020 2.11831 + A53 2.09359 0.00005 0.00000 0.00039 0.00039 2.09398 + A54 2.08729 -0.00001 0.00000 0.00002 0.00002 2.08731 + A55 2.10230 -0.00004 0.00000 -0.00040 -0.00041 2.10189 + A56 2.09645 0.00007 0.00000 0.00039 0.00039 2.09685 + A57 2.08899 0.00003 0.00000 0.00016 0.00016 2.08915 + A58 2.09774 -0.00010 0.00000 -0.00055 -0.00055 2.09719 + A59 1.91863 0.00020 0.00000 0.00214 0.00214 1.92077 + A60 1.94427 0.00004 0.00000 -0.00003 -0.00003 1.94424 + A61 1.94257 -0.00007 0.00000 -0.00058 -0.00058 1.94199 + A62 1.87123 -0.00009 0.00000 -0.00035 -0.00035 1.87088 + A63 1.88977 -0.00005 0.00000 -0.00047 -0.00047 1.88930 + A64 1.89514 -0.00003 0.00000 -0.00076 -0.00076 1.89438 + A65 3.09767 0.00258 0.00000 0.05347 0.05361 3.15128 + A66 3.14304 0.00481 0.00000 0.01415 0.01405 3.15709 + D1 0.21875 0.00004 0.00000 0.02274 0.02274 0.24149 + D2 -3.10851 -0.00030 0.00000 0.00825 0.00826 -3.10026 + D3 -3.10868 -0.00005 0.00000 0.00869 0.00869 -3.09999 + D4 -0.15276 -0.00039 0.00000 -0.00579 -0.00580 -0.15856 + D5 -1.09822 0.00004 0.00000 0.00392 0.00393 -1.09429 + D6 0.97343 0.00007 0.00000 0.00485 0.00486 0.97828 + D7 3.09127 0.00002 0.00000 0.00346 0.00347 3.09474 + D8 2.22735 0.00014 0.00000 0.01763 0.01763 2.24497 + D9 -1.98420 0.00018 0.00000 0.01857 0.01856 -1.96564 + D10 0.13365 0.00012 0.00000 0.01717 0.01717 0.15082 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-0.01305 -0.01303 2.71080 + D29 -1.44982 -0.00021 0.00000 -0.01453 -0.01452 -1.46433 + D30 2.63331 -0.00007 0.00000 -0.00693 -0.00693 2.62638 + D31 -1.51603 -0.00021 0.00000 -0.00829 -0.00830 -1.52432 + D32 0.59350 -0.00008 0.00000 -0.00977 -0.00978 0.58373 + D33 -1.59047 0.00048 0.00000 -0.00108 -0.00109 -1.59156 + D34 0.54338 0.00035 0.00000 -0.00244 -0.00245 0.54092 + D35 2.65291 0.00047 0.00000 -0.00392 -0.00393 2.64897 + D36 -2.95557 -0.00177 0.00000 -0.04843 -0.04843 -3.00400 + D37 0.23769 -0.00100 0.00000 -0.05424 -0.05424 0.18345 + D38 -0.89618 -0.00147 0.00000 -0.06025 -0.06024 -0.95641 + D39 2.29709 -0.00071 0.00000 -0.06606 -0.06605 2.23104 + D40 1.23943 -0.00085 0.00000 -0.05756 -0.05756 1.18187 + D41 -1.85049 -0.00008 0.00000 -0.06337 -0.06338 -1.91387 + D42 -0.72140 0.00013 0.00000 0.00093 0.00095 -0.72045 + D43 -2.83775 0.00008 0.00000 0.00512 0.00512 -2.83262 + D44 1.32000 0.00007 0.00000 0.00245 0.00246 1.32246 + D45 -2.82038 0.00013 0.00000 0.00270 0.00271 -2.81768 + 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Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.257703 2.342267 1.182136 + 2 6 0 0.511952 2.607609 0.466770 + 3 6 0 1.500233 1.698971 0.186599 + 4 7 0 1.443986 0.412548 0.528463 + 5 6 0 2.478957 -0.552570 0.123731 + 6 6 0 2.515289 -1.535684 1.294587 + 7 6 0 1.061636 -1.551964 1.758998 + 8 6 0 0.665528 -0.085525 1.676681 + 9 1 0 -0.403205 0.062848 1.535666 + 10 1 0 3.423852 -0.025799 -0.008282 + 11 6 0 2.217599 -1.273801 -1.227797 + 12 1 0 2.889215 -2.504713 0.979159 + 13 1 0 3.156718 -1.147885 2.087195 + 14 1 0 0.930818 -1.951136 2.762052 + 15 1 0 0.451550 -2.140274 1.069922 + 16 1 0 0.974663 0.468300 2.567022 + 17 8 0 2.997713 -2.182414 -1.489915 + 18 8 0 1.278325 -0.862181 -1.979576 + 19 1 0 0.243501 -0.064114 -1.568625 + 20 8 0 -0.475057 1.808028 -1.223462 + 21 7 0 -0.623500 0.580346 -1.221591 + 22 1 0 -4.437000 0.774184 1.286979 + 23 1 0 -2.950488 -3.065154 0.099780 + 24 1 0 -4.623150 -1.688951 1.295742 + 25 6 0 -1.720500 0.010475 -0.565490 + 26 6 0 -3.805982 -1.211519 0.772053 + 27 6 0 -1.817335 -1.382249 -0.570088 + 28 6 0 -2.659738 0.798009 0.098822 + 29 6 0 -3.701127 0.174941 0.767840 + 30 6 0 -2.865436 -1.986897 0.099735 + 31 1 0 -1.073171 -1.965762 -1.098016 + 32 1 0 -2.569933 1.874811 0.076110 + 33 1 0 2.297207 1.968003 -0.498528 + 34 6 0 0.587758 4.025731 0.022857 + 35 1 0 -0.332066 4.305378 -0.496842 + 36 1 0 0.697669 4.703603 0.871866 + 37 1 0 1.424890 4.182960 -0.656666 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083754 0.000000 + 3 C 2.120203 1.371430 0.000000 + 4 N 2.654591 2.385538 1.332261 0.000000 + 5 C 4.121846 3.738117 2.455869 1.471878 0.000000 + 6 C 4.768714 4.676058 3.566647 2.351646 1.529293 + 7 C 4.151922 4.390222 3.637771 2.349406 2.383628 + 8 C 2.644069 2.956424 2.470122 1.473932 2.432757 + 9 H 2.311256 2.907896 2.849554 2.132806 3.267898 + 10 H 4.536373 3.954703 2.590969 2.097644 1.089835 + 11 C 5.001084 4.565756 3.369347 2.554740 1.554063 + 12 H 5.782518 5.661251 4.497597 3.286673 2.170468 + 13 H 4.965739 4.870760 3.802735 2.792498 2.160775 + 14 H 4.726736 5.121126 4.503385 3.292303 3.363548 + 15 H 4.539692 4.786422 4.076739 2.791954 2.743440 + 16 H 2.635979 3.033448 2.730786 2.092628 3.045447 + 17 O 6.181450 5.740378 4.485341 3.636171 2.351457 + 18 O 4.756500 4.314091 3.361705 2.818269 2.441573 + 19 H 3.688978 3.369421 2.787230 2.462955 2.846036 + 20 O 2.473774 2.114332 2.429390 2.949464 4.014169 + 21 N 3.002678 2.872213 2.782906 2.713918 3.566320 + 22 H 4.465020 5.341003 6.108748 5.940718 7.137499 + 23 H 6.137002 6.656081 6.520226 5.620461 5.982686 + 24 H 5.943127 6.746620 7.085480 6.466464 7.287311 + 25 C 3.260556 3.576941 3.713459 3.372294 4.292725 + 26 C 5.038636 5.772650 6.080265 5.500827 6.352558 + 27 C 4.401677 4.734936 4.590507 3.881279 4.430337 + 28 C 3.054190 3.670102 4.257323 4.144120 5.313274 + 29 C 4.089757 4.874274 5.451115 5.156156 6.256004 + 30 C 5.168513 5.714101 5.714214 4.950986 5.533571 + 31 H 4.941983 5.086933 4.658638 3.825947 4.013402 + 32 H 2.605421 3.191805 4.075461 4.295857 5.602298 + 33 H 3.080953 2.127917 1.084871 2.049912 2.602600 + 34 C 2.211963 1.487909 2.504642 3.747513 4.954558 + 35 H 2.584241 2.126813 3.258492 4.399971 5.646824 + 36 H 2.566108 2.142845 3.184575 4.368990 5.600005 + 37 H 3.098461 2.139461 2.624304 3.952329 4.913789 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.526122 0.000000 + 8 C 2.381296 1.521223 0.000000 + 9 H 3.336319 2.191632 1.088159 0.000000 + 10 H 2.191508 3.321524 3.232803 4.127711 0.000000 + 11 C 2.553355 3.214742 3.500988 4.036331 2.121267 + 12 H 1.085511 2.203617 3.359136 4.212137 2.721377 + 13 H 1.090893 2.158787 2.739189 3.800409 2.391957 + 14 H 2.199227 1.087460 2.174607 2.709202 4.194865 + 15 H 2.162180 1.092309 2.153122 2.408582 3.803697 + 16 H 2.829942 2.177598 1.093157 1.768221 3.588154 + 17 O 2.899041 3.834226 4.456832 5.075586 2.651003 + 18 O 3.564243 3.807846 3.787734 4.005016 3.031307 + 19 H 3.940116 3.735788 3.272701 3.173479 3.542706 + 20 O 5.144234 4.748267 3.646547 3.265517 4.476726 + 21 N 4.545408 4.033651 3.241136 2.814037 4.268559 + 22 H 7.325972 5.989054 5.189101 4.103578 8.006914 + 23 H 5.800134 4.597813 4.943721 4.281917 7.062688 + 24 H 7.140083 5.705275 5.539513 4.575401 8.319903 + 25 C 4.877745 3.947751 3.275619 2.480497 5.174568 + 26 C 6.351109 4.978320 4.699002 3.712951 7.367859 + 27 C 4.719341 3.707010 3.590832 2.919293 5.442943 + 28 C 5.801455 4.703954 3.785191 2.774333 6.140049 + 29 C 6.468966 5.162219 4.467831 3.387980 7.169936 + 30 C 5.530232 4.285349 4.309256 3.510831 6.588833 + 31 H 4.334346 3.590426 3.775885 3.391223 5.017389 + 32 H 6.243048 5.269079 4.107671 3.179344 6.288474 + 33 H 3.941909 4.360415 3.407475 3.880694 2.341990 + 34 C 6.021794 5.860838 4.432110 4.356034 4.945634 + 35 H 6.740523 6.429593 4.999942 4.704807 5.753669 + 36 H 6.512384 6.328633 4.856388 4.815513 5.529374 + 37 H 6.139971 6.233517 4.923525 5.012342 4.704243 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.614741 0.000000 + 13 H 3.447749 1.772085 0.000000 + 14 H 4.246585 2.705637 2.460747 0.000000 + 15 H 3.024768 2.466428 3.055751 1.768834 0.000000 + 16 H 4.356657 3.876290 2.757472 2.427680 3.052804 + 17 O 1.225912 2.492383 3.727096 4.733367 3.610746 + 18 O 1.271549 3.747932 4.488721 4.877461 3.408302 + 19 H 2.340206 4.409935 4.798584 4.773680 3.363875 + 20 O 4.092442 5.896575 5.734776 5.656158 4.659109 + 21 N 3.392601 5.167210 5.312711 4.969278 3.715985 + 22 H 7.402839 8.032394 7.873961 6.198120 5.695533 + 23 H 5.628546 5.932077 6.702515 4.836658 3.656561 + 24 H 7.303180 7.563155 7.838718 5.750249 5.099731 + 25 C 4.194834 5.473718 5.671489 4.685077 3.466712 + 26 C 6.347188 6.822090 7.086102 5.190800 4.367824 + 27 C 4.089625 5.080522 5.644226 4.356505 2.900358 + 28 C 5.462667 6.517196 6.447580 5.248113 4.388240 + 29 C 6.411921 7.117430 7.107785 5.472842 4.764052 + 30 C 5.301706 5.844445 6.396897 4.636892 3.459362 + 31 H 3.365237 4.506177 5.357841 4.349289 2.656160 + 32 H 5.876597 7.056772 6.780538 5.840156 5.122297 + 33 H 3.323772 4.747549 4.139261 5.278073 4.769112 + 34 C 5.683797 6.989844 6.134113 6.583602 6.255758 + 35 H 6.177565 7.676755 6.970433 7.166536 6.679463 + 36 H 6.515223 7.534867 6.462496 6.921902 6.851164 + 37 H 5.543538 7.038831 6.240665 7.039806 6.626597 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.251452 0.000000 + 18 O 4.746994 2.222403 0.000000 + 19 H 4.233395 3.475496 1.369910 0.000000 + 20 O 4.273678 5.296673 3.282693 2.034792 0.000000 + 21 N 4.113426 4.562677 2.504469 1.134660 1.236625 + 22 H 5.569396 8.469213 6.783289 5.546558 4.802930 + 23 H 5.829184 6.219924 5.201891 4.689498 5.623756 + 24 H 6.132323 8.129018 6.799902 5.876137 5.981799 + 25 C 4.157660 5.284397 3.428428 2.206613 2.283692 + 26 C 5.375711 7.235288 5.791690 4.815976 4.918821 + 27 C 4.589253 4.966994 3.440965 2.642273 3.522283 + 28 C 4.405632 6.588911 4.752296 3.457229 2.746162 + 29 C 5.018578 7.451780 5.780905 4.590894 4.127927 + 30 C 5.182843 6.077971 4.770669 4.018210 4.676133 + 31 H 4.852915 4.095439 2.743096 2.360374 3.822953 + 32 H 4.554896 7.064856 5.150346 3.792096 2.466142 + 33 H 3.660032 4.324293 3.352844 3.080959 2.869942 + 34 C 4.390648 6.829159 5.327129 4.402062 2.757007 + 35 H 5.081139 7.359691 5.612087 4.535686 2.604837 + 36 H 4.570348 7.634490 6.280592 5.375257 3.761654 + 37 H 4.938984 6.609543 5.217760 4.501664 3.093761 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.568728 0.000000 + 23 H 4.522231 4.284819 0.000000 + 24 H 5.242506 2.470174 2.474279 0.000000 + 25 C 1.399511 3.375539 3.378602 3.844166 0.000000 + 26 C 4.160960 2.146241 2.149368 1.081645 2.762522 + 27 C 2.387777 3.868015 2.136569 3.383486 1.396094 + 28 C 2.436623 2.137977 3.874089 3.387119 1.394163 + 29 C 3.687001 1.081715 3.392341 2.145437 2.393262 + 30 C 3.655532 3.391596 1.081606 2.146802 2.396435 + 31 H 2.588463 4.950843 2.483485 4.290577 2.146656 + 32 H 2.673625 2.482644 4.954658 4.289942 2.146844 + 33 H 3.313448 7.068436 7.295817 8.030196 4.469716 + 34 C 3.858299 6.117087 7.925007 7.837817 4.668670 + 35 H 3.806055 5.701038 7.844541 7.586747 4.514271 + 36 H 4.809293 6.479003 8.617352 8.327997 5.471653 + 37 H 4.182567 7.054025 8.500076 8.652746 5.226033 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405245 0.000000 + 28 C 2.409423 2.431174 0.000000 + 29 C 1.390425 2.786317 1.385745 0.000000 + 30 C 1.392066 1.383032 2.792492 2.412112 0.000000 + 31 H 3.396217 1.083040 3.404122 3.869131 2.155752 + 32 H 3.396702 3.404764 1.080779 2.155841 3.873070 + 33 H 6.998046 5.306483 5.128061 6.387391 6.530852 + 34 C 6.877138 5.948302 4.579321 5.811894 6.934129 + 35 H 6.641862 5.878817 4.251412 5.478184 6.809301 + 36 H 7.435153 6.741074 5.208017 6.314191 7.619363 + 37 H 7.648768 6.441356 5.358436 6.661042 7.552892 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285892 0.000000 + 33 H 5.214723 4.901831 0.000000 + 34 C 6.317675 3.821034 2.725491 0.000000 + 35 H 6.343330 3.353204 3.518011 1.092870 0.000000 + 36 H 7.176123 4.394601 3.452537 1.091974 1.758494 + 37 H 6.651457 4.671522 2.385787 1.089616 1.768452 + 36 37 + 36 H 0.000000 + 37 H 1.770968 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.591671 2.272475 1.196086 + 2 6 0 0.210201 2.615289 0.552655 + 3 6 0 1.290942 1.797035 0.344626 + 4 7 0 1.314069 0.503348 0.662053 + 5 6 0 2.456308 -0.364696 0.333092 + 6 6 0 2.476704 -1.366222 1.488629 + 7 6 0 0.995786 -1.511685 1.827407 + 8 6 0 0.486730 -0.081300 1.732647 + 9 1 0 -0.575125 -0.018205 1.503355 + 10 1 0 3.361568 0.240568 0.289483 + 11 6 0 2.370066 -1.076000 -1.045937 + 12 1 0 2.955397 -2.294340 1.192345 + 13 1 0 3.014953 -0.944038 2.338392 + 14 1 0 0.815410 -1.941524 2.809890 + 15 1 0 0.496771 -2.133289 1.080592 + 16 1 0 0.672962 0.476947 2.653881 + 17 8 0 3.242589 -1.911705 -1.253689 + 18 8 0 1.465810 -0.726970 -1.868942 + 19 1 0 0.337165 -0.025494 -1.536158 + 20 8 0 -0.561737 1.773552 -1.226668 + 21 7 0 -0.606649 0.538068 -1.254972 + 22 1 0 -4.619313 0.364674 0.922582 + 23 1 0 -2.722977 -3.313493 -0.188574 + 24 1 0 -4.598947 -2.105055 0.880288 + 25 6 0 -1.703154 -0.133792 -0.702785 + 26 6 0 -3.783651 -1.551097 0.434892 + 27 6 0 -1.682481 -1.529350 -0.735500 + 28 6 0 -2.757184 0.559640 -0.109604 + 29 6 0 -3.795100 -0.160935 0.459423 + 30 6 0 -2.728670 -2.232138 -0.165980 + 31 1 0 -0.850617 -2.038416 -1.206487 + 32 1 0 -2.756142 1.640418 -0.109208 + 33 1 0 2.117106 2.145124 -0.266302 + 34 6 0 0.204015 4.043979 0.137105 + 35 1 0 -0.689294 4.258166 -0.454915 + 36 1 0 0.185506 4.710350 1.001984 + 37 1 0 1.078935 4.283846 -0.466419 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4853285 0.3406687 0.2644262 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.3988264545 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.3961225091 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.3888137991 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45898 LenP2D= 93740. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.14D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999854 0.003293 -0.002902 0.016502 Ang= 1.96 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20062188. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 473. + Iteration 1 A*A^-1 deviation from orthogonality is 7.31D-15 for 1155 228. + Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 473. + Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1923 232. + Error on total polarization charges = 0.04369 + SCF Done: E(RM062X) = -879.404912863 A.U. after 11 cycles + NFock= 11 Conv=0.98D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.59 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45898 LenP2D= 93740. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000040051 0.000131582 0.000153749 + 2 6 -0.002455957 0.001453156 0.001090940 + 3 6 0.001803464 -0.004428304 -0.000612073 + 4 7 0.000554313 0.002150863 -0.000144513 + 5 6 -0.001366766 0.000290819 0.000647198 + 6 6 0.000456425 -0.000147425 -0.000324260 + 7 6 -0.000113615 -0.000026319 0.000485543 + 8 6 -0.000524903 -0.000005295 -0.000229968 + 9 1 -0.000335959 0.000319767 -0.000275333 + 10 1 0.000060504 0.000125279 0.000055039 + 11 6 0.000990277 -0.000837776 -0.002376087 + 12 1 0.000112966 -0.000009120 0.000032930 + 13 1 0.000030497 0.000081021 -0.000097976 + 14 1 -0.000068463 -0.000078654 -0.000085038 + 15 1 0.000167291 0.000069732 -0.000097802 + 16 1 0.000117032 -0.000169856 0.000041730 + 17 8 0.000111338 0.000174575 0.000799052 + 18 8 0.000434511 0.000517415 0.001457508 + 19 1 -0.000308362 -0.001403697 -0.001663933 + 20 8 0.000543417 0.007638827 -0.001907208 + 21 7 -0.000580321 -0.005191350 0.001807052 + 22 1 -0.000047458 -0.000012150 0.000014429 + 23 1 -0.000011362 -0.000022477 0.000035404 + 24 1 -0.000002863 0.000012984 0.000015342 + 25 6 0.000229420 -0.000444981 0.001078945 + 26 6 -0.000119648 0.000047553 0.000070825 + 27 6 0.000153162 0.000385365 0.000101531 + 28 6 0.000319486 -0.000232980 -0.000398865 + 29 6 -0.000121943 -0.000343931 0.000049393 + 30 6 -0.000320469 0.000091192 0.000049833 + 31 1 -0.000014702 0.000025859 -0.000003078 + 32 1 0.000081251 0.000149593 0.000006179 + 33 1 0.000059969 -0.000103725 0.000039551 + 34 6 0.000184437 0.000036984 0.000089027 + 35 1 -0.000001250 -0.000157714 0.000113576 + 36 1 0.000054787 -0.000077399 -0.000022347 + 37 1 -0.000110556 -0.000009412 0.000003705 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007638827 RMS 0.001169813 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007652075 RMS 0.001018766 + Search for a saddle point. + Step number 26 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 8 9 10 12 13 + 14 15 16 17 18 + 19 20 21 22 23 + 24 25 26 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 + Eigenvalues --- -0.19109 -0.00401 0.00014 0.00145 0.00722 + Eigenvalues --- 0.01122 0.01455 0.01682 0.01722 0.01843 + Eigenvalues --- 0.01876 0.01961 0.02101 0.02184 0.02362 + Eigenvalues --- 0.02416 0.02437 0.02600 0.02713 0.02867 + Eigenvalues --- 0.02890 0.03208 0.03549 0.03918 0.03958 + Eigenvalues --- 0.04090 0.04244 0.04387 0.04569 0.05211 + Eigenvalues --- 0.05501 0.05557 0.05594 0.05806 0.05925 + Eigenvalues --- 0.06244 0.06701 0.07130 0.07387 0.08895 + Eigenvalues --- 0.09330 0.09767 0.10439 0.10640 0.10806 + Eigenvalues --- 0.11094 0.11359 0.11997 0.12053 0.12316 + Eigenvalues --- 0.13225 0.14249 0.14492 0.14742 0.15766 + Eigenvalues --- 0.17120 0.17838 0.18502 0.18821 0.18999 + Eigenvalues --- 0.20387 0.21326 0.21920 0.22099 0.23264 + Eigenvalues --- 0.24257 0.24628 0.26858 0.27417 0.27481 + Eigenvalues --- 0.29748 0.30559 0.31657 0.32016 0.32459 + Eigenvalues --- 0.32614 0.32884 0.33082 0.33238 0.33365 + Eigenvalues --- 0.33522 0.33780 0.34134 0.34267 0.35202 + Eigenvalues --- 0.35404 0.35537 0.35576 0.35735 0.35778 + Eigenvalues --- 0.35817 0.36571 0.38881 0.41051 0.41909 + Eigenvalues --- 0.43988 0.45295 0.46479 0.50651 0.51898 + Eigenvalues --- 0.53575 0.59968 0.78553 1.09409 2.27792 + Eigenvectors required to have negative eigenvalues: + R23 R21 D62 D11 R2 + 1 -0.37779 -0.31796 0.30205 0.25026 -0.23920 + R4 R22 A65 D4 D10 + 1 0.23807 0.23022 0.16885 0.15712 -0.15183 + RFO step: Lambda0=7.097931751D-05 Lambda=-4.03433729D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.04557651 RMS(Int)= 0.00066700 + Iteration 2 RMS(Cart)= 0.00146011 RMS(Int)= 0.00002858 + Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00002858 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04800 0.00004 0.00000 0.00064 0.00064 2.04863 + R2 2.59163 0.00284 0.00000 -0.00311 -0.00311 2.58851 + R3 2.81174 -0.00025 0.00000 -0.00008 -0.00008 2.81166 + R4 2.51761 -0.00328 0.00000 0.00214 0.00214 2.51975 + R5 2.05011 -0.00000 0.00000 0.00009 0.00009 2.05020 + R6 2.78145 -0.00005 0.00000 -0.00268 -0.00265 2.77879 + R7 2.78533 -0.00001 0.00000 -0.00217 -0.00216 2.78317 + R8 2.88994 0.00001 0.00000 0.00066 0.00066 2.89061 + R9 2.05949 0.00011 0.00000 0.00058 0.00058 2.06008 + R10 2.93675 0.00023 0.00000 -0.00134 -0.00134 2.93542 + R11 2.88395 0.00008 0.00000 0.00252 0.00251 2.88646 + R12 2.05132 0.00004 0.00000 -0.00007 -0.00007 2.05125 + R13 2.06149 -0.00003 0.00000 0.00012 0.00012 2.06161 + R14 2.87470 -0.00003 0.00000 0.00127 0.00124 2.87594 + R15 2.05500 -0.00004 0.00000 -0.00028 -0.00028 2.05472 + R16 2.06417 -0.00007 0.00000 -0.00033 -0.00033 2.06384 + R17 2.05632 0.00041 0.00000 0.00112 0.00112 2.05744 + R18 2.06577 -0.00002 0.00000 0.00074 0.00074 2.06651 + R19 2.31664 -0.00023 0.00000 -0.00195 -0.00195 2.31469 + R20 2.40288 -0.00022 0.00000 0.00284 0.00284 2.40572 + R21 2.58875 0.00038 0.00000 -0.03616 -0.03616 2.55260 + R22 2.14420 0.00142 0.00000 0.02354 0.02354 2.16774 + R23 2.33688 0.00765 0.00000 0.00414 0.00414 2.34102 + R24 2.64469 0.00053 0.00000 0.00220 0.00220 2.64689 + R25 2.04414 0.00004 0.00000 -0.00002 -0.00002 2.04412 + R26 2.04394 0.00002 0.00000 -0.00008 -0.00008 2.04386 + R27 2.04401 0.00001 0.00000 0.00002 0.00002 2.04403 + R28 2.63824 -0.00026 0.00000 -0.00177 -0.00177 2.63647 + R29 2.63459 -0.00029 0.00000 -0.00054 -0.00054 2.63404 + R30 2.62752 -0.00027 0.00000 -0.00022 -0.00022 2.62730 + R31 2.63062 -0.00009 0.00000 -0.00030 -0.00030 2.63032 + R32 2.61355 0.00039 0.00000 0.00083 0.00083 2.61438 + R33 2.04665 -0.00003 0.00000 -0.00019 -0.00019 2.04646 + R34 2.61868 0.00031 0.00000 0.00012 0.00012 2.61880 + R35 2.04238 0.00016 0.00000 0.00030 0.00030 2.04268 + R36 2.06523 -0.00009 0.00000 -0.00108 -0.00108 2.06415 + R37 2.06353 -0.00006 0.00000 0.00075 0.00075 2.06428 + R38 2.05908 -0.00009 0.00000 -0.00015 -0.00015 2.05893 + A1 2.07647 0.00008 0.00000 0.00131 0.00126 2.07774 + A2 2.05609 -0.00008 0.00000 -0.00094 -0.00098 2.05510 + A3 2.13389 -0.00003 0.00000 0.00261 0.00256 2.13646 + A4 2.16145 -0.00130 0.00000 0.00681 0.00678 2.16824 + A5 2.08760 0.00084 0.00000 -0.00084 -0.00086 2.08673 + A6 2.01808 0.00049 0.00000 -0.00390 -0.00393 2.01416 + A7 2.13282 0.00092 0.00000 -0.00751 -0.00750 2.12532 + A8 2.15136 -0.00101 0.00000 0.00274 0.00269 2.15405 + A9 1.94337 0.00013 0.00000 -0.00082 -0.00094 1.94243 + A10 1.80051 -0.00014 0.00000 -0.00046 -0.00049 1.80002 + A11 1.90289 0.00028 0.00000 -0.00121 -0.00120 1.90169 + A12 2.00997 0.00031 0.00000 0.00856 0.00859 2.01856 + A13 1.96369 -0.00025 0.00000 -0.00061 -0.00060 1.96309 + A14 1.95141 -0.00058 0.00000 -0.00501 -0.00501 1.94640 + A15 1.83878 0.00036 0.00000 -0.00114 -0.00116 1.83762 + A16 1.78975 0.00011 0.00000 -0.00668 -0.00680 1.78296 + A17 1.93862 -0.00004 0.00000 0.00545 0.00550 1.94412 + A18 1.91954 -0.00010 0.00000 -0.00309 -0.00310 1.91643 + A19 1.98998 -0.00004 0.00000 0.00599 0.00603 1.99601 + A20 1.92065 0.00007 0.00000 -0.00289 -0.00289 1.91775 + A21 1.90279 0.00000 0.00000 0.00062 0.00061 1.90340 + A22 1.79392 -0.00007 0.00000 -0.00687 -0.00701 1.78691 + A23 1.98143 0.00016 0.00000 0.00496 0.00501 1.98644 + A24 1.92387 -0.00018 0.00000 -0.00410 -0.00408 1.91978 + A25 1.95243 0.00004 0.00000 0.00380 0.00386 1.95629 + A26 1.91732 0.00005 0.00000 -0.00040 -0.00041 1.91691 + A27 1.89335 0.00000 0.00000 0.00206 0.00204 1.89539 + A28 1.80327 0.00000 0.00000 -0.00465 -0.00478 1.79848 + A29 1.95163 -0.00019 0.00000 0.00158 0.00162 1.95325 + A30 1.89012 0.00005 0.00000 0.00114 0.00112 1.89125 + A31 1.97599 0.00017 0.00000 0.00982 0.00988 1.98587 + A32 1.95053 -0.00009 0.00000 -0.00880 -0.00880 1.94174 + A33 1.89042 0.00005 0.00000 0.00040 0.00040 1.89082 + A34 2.00744 -0.00044 0.00000 -0.00121 -0.00122 2.00622 + A35 2.08079 -0.00061 0.00000 -0.00024 -0.00026 2.08054 + A36 2.19393 0.00111 0.00000 0.00184 0.00183 2.19575 + A37 2.17636 0.00091 0.00000 0.00086 0.00086 2.17722 + A38 2.06200 -0.00064 0.00000 0.00288 0.00285 2.06484 + A39 2.10720 0.00057 0.00000 0.00521 0.00520 2.11240 + A40 2.09330 0.00024 0.00000 -0.00583 -0.00583 2.08747 + A41 2.04771 0.00063 0.00000 0.00158 0.00158 2.04928 + A42 2.11934 -0.00046 0.00000 -0.00270 -0.00270 2.11664 + A43 2.11572 -0.00016 0.00000 0.00107 0.00107 2.11679 + A44 2.09275 0.00008 0.00000 -0.00046 -0.00046 2.09229 + A45 2.09257 0.00012 0.00000 -0.00018 -0.00018 2.09239 + A46 2.09786 -0.00020 0.00000 0.00064 0.00064 2.09849 + A47 2.07957 0.00004 0.00000 -0.00051 -0.00051 2.07905 + A48 2.08451 -0.00003 0.00000 0.00044 0.00044 2.08495 + A49 2.11910 -0.00000 0.00000 0.00008 0.00008 2.11918 + A50 2.07412 0.00017 0.00000 -0.00016 -0.00016 2.07396 + A51 2.09071 -0.00014 0.00000 -0.00054 -0.00054 2.09017 + A52 2.11831 -0.00004 0.00000 0.00072 0.00072 2.11903 + A53 2.09398 -0.00006 0.00000 -0.00013 -0.00013 2.09385 + A54 2.08731 0.00001 0.00000 0.00081 0.00081 2.08812 + A55 2.10189 0.00004 0.00000 -0.00068 -0.00068 2.10121 + A56 2.09685 -0.00008 0.00000 -0.00026 -0.00026 2.09659 + A57 2.08915 -0.00002 0.00000 0.00061 0.00061 2.08975 + A58 2.09719 0.00010 0.00000 -0.00035 -0.00035 2.09684 + A59 1.92077 -0.00024 0.00000 0.00173 0.00173 1.92250 + A60 1.94424 -0.00003 0.00000 0.00023 0.00023 1.94447 + A61 1.94199 0.00008 0.00000 -0.00054 -0.00054 1.94146 + A62 1.87088 0.00011 0.00000 -0.00085 -0.00085 1.87003 + A63 1.88930 0.00007 0.00000 0.00068 0.00068 1.88998 + A64 1.89438 0.00002 0.00000 -0.00128 -0.00128 1.89310 + A65 3.15128 -0.00482 0.00000 -0.01440 -0.01434 3.13694 + A66 3.15709 -0.00439 0.00000 -0.01723 -0.01727 3.13982 + D1 0.24149 -0.00001 0.00000 -0.01710 -0.01711 0.22438 + D2 -3.10026 0.00030 0.00000 -0.00486 -0.00486 -3.10512 + D3 -3.09999 -0.00016 0.00000 0.00037 0.00037 -3.09962 + D4 -0.15856 0.00014 0.00000 0.01261 0.01262 -0.14593 + D5 -1.09429 -0.00000 0.00000 0.07930 0.07930 -1.01500 + D6 0.97828 -0.00004 0.00000 0.07950 0.07950 1.05779 + D7 3.09474 0.00002 0.00000 0.07766 0.07765 -3.11079 + D8 2.24497 0.00014 0.00000 0.06178 0.06179 2.30676 + D9 -1.96564 0.00010 0.00000 0.06199 0.06199 -1.90364 + D10 0.15082 0.00015 0.00000 0.06014 0.06015 0.21097 + D11 3.06130 0.00053 0.00000 0.02583 0.02583 3.08713 + D12 -0.46319 0.00068 0.00000 0.00706 0.00705 -0.45614 + D13 0.11263 0.00018 0.00000 0.01377 0.01378 0.12640 + D14 2.87132 0.00033 0.00000 -0.00500 -0.00500 2.86632 + D15 2.57423 -0.00019 0.00000 -0.00808 -0.00803 2.56619 + D16 0.48379 0.00004 0.00000 -0.00656 -0.00652 0.47727 + D17 -1.57795 -0.00082 0.00000 -0.00974 -0.00971 -1.58766 + D18 -0.22532 -0.00007 0.00000 0.00776 0.00775 -0.21757 + D19 -2.31576 0.00016 0.00000 0.00927 0.00926 -2.30649 + D20 1.90568 -0.00070 0.00000 0.00610 0.00608 1.91176 + D21 -3.01693 -0.00023 0.00000 -0.00394 -0.00389 -3.02082 + D22 1.13551 -0.00034 0.00000 -0.01369 -0.01364 1.12187 + D23 -0.94607 -0.00031 0.00000 -0.01587 -0.01585 -0.96191 + D24 -0.22165 0.00009 0.00000 -0.02235 -0.02234 -0.24399 + D25 -2.35239 -0.00001 0.00000 -0.03209 -0.03210 -2.38449 + D26 1.84921 0.00001 0.00000 -0.03427 -0.03430 1.81491 + D27 0.57832 0.00002 0.00000 0.00928 0.00930 0.58762 + D28 2.71080 0.00002 0.00000 0.01516 0.01516 2.72596 + D29 -1.46433 -0.00007 0.00000 0.01744 0.01744 -1.44689 + D30 2.62638 0.00015 0.00000 0.00730 0.00730 2.63368 + D31 -1.52432 0.00015 0.00000 0.01317 0.01316 -1.51116 + D32 0.58373 0.00006 0.00000 0.01545 0.01545 0.59918 + D33 -1.59156 0.00005 0.00000 0.00199 0.00200 -1.58956 + D34 0.54092 0.00005 0.00000 0.00786 0.00786 0.54878 + D35 2.64897 -0.00004 0.00000 0.01014 0.01015 2.65912 + D36 -3.00400 0.00187 0.00000 -0.02622 -0.02619 -3.03020 + D37 0.18345 0.00055 0.00000 -0.03484 -0.03481 0.14863 + D38 -0.95641 0.00149 0.00000 -0.02456 -0.02459 -0.98101 + D39 2.23104 0.00016 0.00000 -0.03319 -0.03321 2.19782 + D40 1.18187 0.00108 0.00000 -0.02896 -0.02896 1.15291 + D41 -1.91387 -0.00024 0.00000 -0.03759 -0.03758 -1.95145 + D42 -0.72045 0.00002 0.00000 -0.02190 -0.02189 -0.74234 + D43 -2.83262 -0.00006 0.00000 -0.02468 -0.02466 -2.85729 + D44 1.32246 -0.00004 0.00000 -0.02781 -0.02781 1.29465 + D45 -2.81768 0.00003 0.00000 -0.02728 -0.02726 -2.84494 + D46 1.35333 -0.00006 0.00000 -0.03006 -0.03004 1.32329 + D47 -0.77477 -0.00003 0.00000 -0.03319 -0.03318 -0.80795 + D48 1.32141 -0.00000 0.00000 -0.03020 -0.03020 1.29121 + D49 -0.79076 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-0.00008 -0.00008 3.13875 + D85 -0.00393 -0.00003 0.00000 -0.00066 -0.00066 -0.00459 + D86 -0.00099 0.00003 0.00000 -0.00106 -0.00106 -0.00205 + D87 3.13944 0.00000 0.00000 -0.00164 -0.00164 3.13780 + D88 -3.14112 -0.00001 0.00000 -0.00145 -0.00145 3.14062 + D89 -0.00235 -0.00001 0.00000 -0.00052 -0.00052 -0.00287 + D90 -0.00961 0.00000 0.00000 0.00155 0.00156 -0.00805 + D91 3.12916 -0.00000 0.00000 0.00248 0.00248 3.13164 + Item Value Threshold Converged? + Maximum Force 0.007652 0.000450 NO + RMS Force 0.001019 0.000300 NO + Maximum Displacement 0.161036 0.001800 NO + RMS Displacement 0.045774 0.001200 NO + Predicted change in Energy=-3.920010D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.291460 2.332072 1.182821 + 2 6 0 0.488141 2.604810 0.480619 + 3 6 0 1.471961 1.696074 0.193215 + 4 7 0 1.419900 0.404993 0.522366 + 5 6 0 2.477020 -0.537886 0.127684 + 6 6 0 2.511764 -1.528618 1.292610 + 7 6 0 1.045396 -1.577060 1.717490 + 8 6 0 0.640505 -0.111137 1.660460 + 9 1 0 -0.428520 0.044114 1.524582 + 10 1 0 3.414394 0.007381 0.016196 + 11 6 0 2.260260 -1.261606 -1.229576 + 12 1 0 2.920962 -2.486094 0.985931 + 13 1 0 3.119758 -1.124647 2.103374 + 14 1 0 0.888074 -2.006591 2.703899 + 15 1 0 0.464931 -2.150276 0.991373 + 16 1 0 0.953652 0.421979 2.562443 + 17 8 0 3.082754 -2.131597 -1.488324 + 18 8 0 1.302932 -0.893711 -1.983794 + 19 1 0 0.267346 -0.120242 -1.591487 + 20 8 0 -0.468501 1.770565 -1.305774 + 21 7 0 -0.608449 0.540660 -1.256720 + 22 1 0 -4.395781 0.833972 1.280867 + 23 1 0 -2.963486 -3.048564 0.171477 + 24 1 0 -4.609564 -1.625348 1.347930 + 25 6 0 -1.706323 -0.004306 -0.578802 + 26 6 0 -3.791923 -1.169813 0.805777 + 27 6 0 -1.817383 -1.394722 -0.549144 + 28 6 0 -2.630016 0.809679 0.074734 + 29 6 0 -3.671987 0.214803 0.768194 + 30 6 0 -2.866359 -1.971714 0.144192 + 31 1 0 -1.083612 -1.998808 -1.068194 + 32 1 0 -2.526139 1.884558 0.027065 + 33 1 0 2.274976 1.972202 -0.482043 + 34 6 0 0.564541 4.026367 0.048087 + 35 1 0 -0.378316 4.331011 -0.411626 + 36 1 0 0.739302 4.692363 0.896133 + 37 1 0 1.362918 4.175561 -0.678154 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.084090 0.000000 + 3 C 2.119780 1.369781 0.000000 + 4 N 2.660562 2.389375 1.333395 0.000000 + 5 C 4.124858 3.735871 2.450513 1.470475 0.000000 + 6 C 4.772321 4.673286 3.562093 2.350382 1.529644 + 7 C 4.165858 4.396409 3.635764 2.344591 2.378427 + 8 C 2.658189 2.965064 2.471869 1.472788 2.429877 + 9 H 2.317400 2.913296 2.848392 2.133384 3.276005 + 10 H 4.527534 3.940213 2.579936 2.095784 1.090145 + 11 C 5.024486 4.584140 3.375444 2.559894 1.553355 + 12 H 5.794234 5.664915 4.496503 3.290359 2.174670 + 13 H 4.942948 4.844335 3.784232 2.780090 2.158877 + 14 H 4.746470 5.134971 4.511561 3.295096 3.364331 + 15 H 4.549750 4.782494 4.055314 2.767911 2.719239 + 16 H 2.664980 3.052120 2.739563 2.092747 3.028207 + 17 O 6.200377 5.748243 4.480324 3.638990 2.349109 + 18 O 4.793246 4.356244 3.387466 2.825093 2.442014 + 19 H 3.744715 3.430493 2.816960 2.464270 2.830660 + 20 O 2.557291 2.191422 2.453142 2.961915 4.007473 + 21 N 3.043189 2.912314 2.786647 2.701436 3.549642 + 22 H 4.370282 5.256326 6.029644 5.880604 7.102621 + 23 H 6.092108 6.630983 6.495017 5.591444 5.992039 + 24 H 5.859561 6.680798 7.024967 6.415472 7.272637 + 25 C 3.250202 3.570089 3.686298 3.339666 4.276002 + 26 C 4.965742 5.715982 6.024700 5.451920 6.337096 + 27 C 4.383735 4.729916 4.574265 3.855789 4.431045 + 28 C 3.002395 3.620793 4.198326 4.094626 5.282097 + 29 C 4.010324 4.806402 5.383768 5.101364 6.227927 + 30 C 5.121663 5.684226 5.681205 4.915666 5.532435 + 31 H 4.944805 5.105147 4.666290 3.817815 4.030201 + 32 H 2.555353 3.132149 4.005987 4.243308 5.559672 + 33 H 3.080239 2.125956 1.084920 2.048447 2.590970 + 34 C 2.211559 1.487866 2.504942 3.751123 4.949375 + 35 H 2.558429 2.127586 3.276011 4.418092 5.670093 + 36 H 2.591454 2.143271 3.163641 4.357116 5.564681 + 37 H 3.098168 2.138983 2.630404 3.957484 4.909906 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527451 0.000000 + 8 C 2.376168 1.521880 0.000000 + 9 H 3.342539 2.199510 1.088752 0.000000 + 10 H 2.191636 3.319188 3.226780 4.128507 0.000000 + 11 C 2.548719 3.203217 3.507062 4.064459 2.119977 + 12 H 1.085474 2.208907 3.360936 4.232154 2.720529 + 13 H 1.090958 2.157908 2.714787 3.780381 2.392615 + 14 H 2.203761 1.087313 2.177797 2.707323 4.202633 + 15 H 2.160261 1.092136 2.153274 2.428562 3.782299 + 16 H 2.800896 2.172216 1.093548 1.769275 3.565181 + 17 O 2.902276 3.838695 4.467849 5.112765 2.636056 + 18 O 3.549536 3.772637 3.785738 4.023201 3.044700 + 19 H 3.916497 3.698244 3.273299 3.197050 3.536219 + 20 O 5.149581 4.758004 3.683645 3.315592 4.464672 + 21 N 4.529540 4.008225 3.239547 2.831003 4.252996 + 22 H 7.300422 5.967422 5.138239 4.052461 7.954966 + 23 H 5.791851 4.541653 4.882038 4.221564 7.073915 + 24 H 7.122200 5.667229 5.473001 4.505490 8.295977 + 25 C 4.859833 3.913882 3.245506 2.461575 5.155183 + 26 C 6.332631 4.939304 4.636561 3.647297 7.344401 + 27 C 4.706538 3.656005 3.545582 2.880890 5.445824 + 28 C 5.778301 4.680152 3.749498 2.744947 6.097705 + 29 C 6.446185 5.134748 4.415876 3.334867 7.129188 + 30 C 5.517192 4.234719 4.249578 3.451391 6.586430 + 31 H 4.326800 3.531371 3.739175 3.365288 5.043090 + 32 H 6.215452 5.253208 4.083921 3.166986 6.230076 + 33 H 3.932073 4.352823 3.406187 3.879814 2.325304 + 34 C 6.016508 5.866559 4.441222 4.361714 4.926959 + 35 H 6.752202 6.439363 5.006418 4.704138 5.767275 + 36 H 6.480696 6.330402 4.864933 4.833733 5.466211 + 37 H 6.143404 6.239597 4.936271 5.012998 4.697276 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.616174 0.000000 + 13 H 3.444713 1.772495 0.000000 + 14 H 4.232035 2.704435 2.473635 0.000000 + 15 H 2.990911 2.478889 3.055580 1.769870 0.000000 + 16 H 4.349838 3.848713 2.700891 2.433569 3.053457 + 17 O 1.224880 2.504752 3.730363 4.733601 3.605862 + 18 O 1.273055 3.738043 4.478742 4.835811 3.336588 + 19 H 2.324951 4.391129 4.774629 4.732225 3.291085 + 20 O 4.079952 5.904195 5.734121 5.673154 4.639092 + 21 N 3.387978 5.162118 5.288007 4.941111 3.667043 + 22 H 7.415973 8.040184 7.809996 6.165464 5.711048 + 23 H 5.695936 5.967113 6.666299 4.725822 3.637746 + 24 H 7.346450 7.588198 7.782277 5.675212 5.114019 + 25 C 4.211661 5.478999 5.633853 4.638553 3.432926 + 26 C 6.385922 6.843089 7.032577 5.119125 4.372249 + 27 C 4.136167 5.098966 5.611074 4.275064 2.855348 + 28 C 5.468660 6.519644 6.396632 5.217360 4.379527 + 29 C 6.431362 7.128059 7.050151 5.429153 4.770482 + 30 C 5.354784 5.870792 6.355275 4.544127 3.441961 + 31 H 3.427971 4.526973 5.337726 4.256324 2.581229 + 32 H 5.864053 7.049321 6.726257 5.827807 5.114321 + 33 H 3.319117 4.738000 4.121711 5.282472 4.737303 + 34 C 5.698293 6.988878 6.106249 6.599590 6.249050 + 35 H 6.237667 7.701384 6.951687 7.174638 6.684800 + 36 H 6.502438 7.503196 6.400125 6.940182 6.848800 + 37 H 5.538238 7.040904 6.238236 7.062772 6.603780 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.240471 0.000000 + 18 O 4.745661 2.223875 0.000000 + 19 H 4.245015 3.461606 1.350777 0.000000 + 20 O 4.336393 5.279357 3.270482 2.048964 0.000000 + 21 N 4.127984 4.562848 2.497886 1.147117 1.238813 + 22 H 5.516213 8.508320 6.791041 5.559289 4.794940 + 23 H 5.753725 6.336623 5.243177 4.703337 5.624164 + 24 H 6.051112 8.214158 6.825928 5.889802 5.976853 + 25 C 4.138189 5.318633 3.438119 2.221338 2.282730 + 26 C 5.304729 7.310890 5.815108 4.829714 4.914224 + 27 C 4.545438 5.043450 3.470677 2.656477 3.522927 + 28 C 4.379689 6.612866 4.754698 3.469258 2.738841 + 29 C 4.965761 7.498266 5.792414 4.604204 4.121172 + 30 C 5.115680 6.171112 4.803478 4.032448 4.675123 + 31 H 4.815826 4.189600 2.784808 2.372326 3.826615 + 32 H 4.547111 7.062973 5.140440 3.800328 2.454247 + 33 H 3.663056 4.301892 3.378399 3.104797 2.871560 + 34 C 4.411916 6.828065 5.374097 4.468880 2.826439 + 35 H 5.089180 7.409696 5.709293 4.650011 2.713580 + 36 H 4.588977 7.598936 6.309982 5.438029 3.852802 + 37 H 4.975776 6.587447 5.235056 4.526409 3.087395 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.568289 0.000000 + 23 H 4.524209 4.284425 0.000000 + 24 H 5.242587 2.469505 2.473694 0.000000 + 25 C 1.400674 3.375539 3.378000 3.843031 0.000000 + 26 C 4.161024 2.146046 2.149034 1.081656 2.761375 + 27 C 2.389119 3.868353 2.137297 3.383542 1.395159 + 28 C 2.435544 2.138522 3.873835 3.386591 1.393876 + 29 C 3.686696 1.081704 3.392286 2.145064 2.392957 + 30 C 3.656875 3.391613 1.081565 2.146560 2.395642 + 31 H 2.590409 4.951081 2.484491 4.290626 2.145999 + 32 H 2.670525 2.484213 4.954576 4.290080 2.146388 + 33 H 3.311129 6.993026 7.285372 7.980480 4.445974 + 34 C 3.902381 6.026270 7.906759 7.771926 4.668633 + 35 H 3.890232 5.588725 7.840997 7.515166 4.537238 + 36 H 4.867017 6.434616 8.611487 8.290233 5.496837 + 37 H 4.175348 6.940216 8.463310 8.568903 5.186656 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405244 0.000000 + 28 C 2.408909 2.430839 0.000000 + 29 C 1.390309 2.786665 1.385810 0.000000 + 30 C 1.391908 1.383469 2.792281 2.412316 0.000000 + 31 H 3.396167 1.082938 3.403712 3.869377 2.156108 + 32 H 3.396732 3.404119 1.080938 2.156461 3.873023 + 33 H 6.952553 5.299818 5.071528 6.325971 6.509990 + 34 C 6.822987 5.951340 4.533539 5.744105 6.910664 + 35 H 6.587401 5.905408 4.207906 5.402168 6.798797 + 36 H 7.409809 6.758555 5.205980 6.286842 7.614206 + 37 H 7.572810 6.415528 5.276316 6.567327 7.506798 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284975 0.000000 + 33 H 5.233794 4.828827 0.000000 + 34 C 6.345488 3.760331 2.725109 0.000000 + 35 H 6.402745 3.284924 3.550901 1.092301 0.000000 + 36 H 7.207868 4.393421 3.414226 1.092371 1.757805 + 37 H 6.652854 4.568456 2.392718 1.089537 1.768359 + 36 37 + 36 H 0.000000 + 37 H 1.770412 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.678032 2.243441 1.202209 + 2 6 0 0.131097 2.610539 0.581081 + 3 6 0 1.223334 1.811121 0.370721 + 4 7 0 1.271368 0.512697 0.670274 + 5 6 0 2.449455 -0.310557 0.359371 + 6 6 0 2.476981 -1.324417 1.504422 + 7 6 0 0.990246 -1.528377 1.789245 + 8 6 0 0.447075 -0.108370 1.720950 + 9 1 0 -0.615235 -0.055358 1.488425 + 10 1 0 3.333567 0.327081 0.345938 + 11 6 0 2.431366 -1.014865 -1.025018 + 12 1 0 3.006573 -2.228305 1.220214 + 13 1 0 2.964715 -0.884836 2.375670 + 14 1 0 0.787424 -1.997991 2.748711 + 15 1 0 0.539055 -2.135915 1.001791 + 16 1 0 0.621387 0.428202 2.657728 + 17 8 0 3.357263 -1.792386 -1.221255 + 18 8 0 1.514842 -0.722500 -1.858789 + 19 1 0 0.375322 -0.065589 -1.551283 + 20 8 0 -0.569724 1.735207 -1.301728 + 21 7 0 -0.589324 0.496623 -1.288124 + 22 1 0 -4.602838 0.346870 0.888698 + 23 1 0 -2.692505 -3.344344 -0.151430 + 24 1 0 -4.573750 -2.122462 0.891201 + 25 6 0 -1.684218 -0.171920 -0.725856 + 26 6 0 -3.759912 -1.574138 0.436242 + 27 6 0 -1.657304 -1.566807 -0.731742 + 28 6 0 -2.740811 0.529188 -0.147108 + 29 6 0 -3.776726 -0.183931 0.434966 + 30 6 0 -2.701945 -2.262821 -0.150126 + 31 1 0 -0.822241 -2.081450 -1.190617 + 32 1 0 -2.741504 1.609969 -0.165499 + 33 1 0 2.052859 2.183159 -0.221333 + 34 6 0 0.103515 4.043965 0.183244 + 35 1 0 -0.819220 4.266814 -0.357146 + 36 1 0 0.132304 4.700582 1.055768 + 37 1 0 0.945850 4.290665 -0.462279 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4885322 0.3396881 0.2651323 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.7331840575 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.7304796159 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.7232209405 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45917 LenP2D= 93823. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.12D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999945 -0.001013 0.004982 -0.009227 Ang= -1.21 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20077707. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 111. + Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1627 958. + Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 111. + Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1238 930. + Error on total polarization charges = 0.04391 + SCF Done: E(RM062X) = -879.405030233 A.U. after 13 cycles + NFock= 13 Conv=0.78D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.55 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45917 LenP2D= 93823. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000258531 -0.000280970 -0.000438195 + 2 6 0.001215950 -0.000138253 0.000927583 + 3 6 -0.000704547 0.001645881 -0.000944198 + 4 7 -0.000494814 -0.000931340 -0.000433449 + 5 6 0.000136837 -0.000081821 0.000537832 + 6 6 -0.000430916 0.000235634 0.000087127 + 7 6 0.000248148 0.000330438 0.000238285 + 8 6 0.000371956 -0.000135329 0.000308568 + 9 1 0.000286939 -0.000142888 -0.000101717 + 10 1 0.000022027 -0.000245695 0.000120202 + 11 6 0.000476953 0.000115134 -0.000126960 + 12 1 -0.000209180 -0.000041555 -0.000179581 + 13 1 0.000166238 -0.000164794 0.000030862 + 14 1 0.000084175 0.000058261 0.000070485 + 15 1 -0.000096376 -0.000266247 0.000120008 + 16 1 -0.000296624 0.000164783 0.000048612 + 17 8 -0.000192208 -0.000039071 -0.000577549 + 18 8 -0.000682959 0.000472178 0.000861938 + 19 1 0.002017370 -0.001522905 -0.001427937 + 20 8 0.000015873 -0.004031808 0.000824303 + 21 7 -0.001322775 0.004717637 0.000920380 + 22 1 -0.000010431 0.000011330 -0.000043087 + 23 1 0.000018443 -0.000016239 -0.000017158 + 24 1 0.000017562 -0.000017136 0.000021879 + 25 6 0.000018259 0.000345210 -0.000280492 + 26 6 0.000012425 -0.000065932 -0.000002152 + 27 6 0.000040481 -0.000227571 0.000136135 + 28 6 -0.000441177 0.000115136 -0.000029855 + 29 6 0.000114433 0.000139589 -0.000043385 + 30 6 0.000087727 -0.000029248 -0.000100678 + 31 1 -0.000046086 -0.000013626 -0.000153462 + 32 1 -0.000039692 -0.000058728 -0.000084140 + 33 1 -0.000025257 0.000097263 0.000016949 + 34 6 -0.000070436 -0.000077299 -0.000226769 + 35 1 -0.000014530 0.000025652 -0.000109086 + 36 1 -0.000111024 0.000056758 0.000036769 + 37 1 0.000095767 -0.000002428 0.000011929 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004717637 RMS 0.000751292 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004034638 RMS 0.000497474 + Search for a saddle point. + Step number 27 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 + Eigenvalues --- -0.19109 -0.00401 0.00014 0.00145 0.00722 + Eigenvalues --- 0.01122 0.01455 0.01682 0.01722 0.01843 + Eigenvalues --- 0.01876 0.01961 0.02101 0.02184 0.02362 + Eigenvalues --- 0.02417 0.02437 0.02600 0.02713 0.02867 + Eigenvalues --- 0.02890 0.03209 0.03548 0.03917 0.03958 + Eigenvalues --- 0.04090 0.04244 0.04386 0.04569 0.05210 + Eigenvalues --- 0.05501 0.05557 0.05594 0.05804 0.05925 + Eigenvalues --- 0.06246 0.06704 0.07129 0.07386 0.08894 + Eigenvalues --- 0.09330 0.09767 0.10439 0.10637 0.10802 + Eigenvalues --- 0.11092 0.11358 0.11997 0.12053 0.12316 + Eigenvalues --- 0.13224 0.14249 0.14490 0.14741 0.15765 + Eigenvalues --- 0.17108 0.17833 0.18475 0.18821 0.18998 + Eigenvalues --- 0.20380 0.21313 0.21917 0.22096 0.23245 + Eigenvalues --- 0.24240 0.24612 0.26851 0.27415 0.27462 + Eigenvalues --- 0.29732 0.30552 0.31655 0.32015 0.32459 + Eigenvalues --- 0.32614 0.32884 0.33082 0.33238 0.33365 + Eigenvalues --- 0.33522 0.33779 0.34133 0.34267 0.35201 + Eigenvalues --- 0.35404 0.35537 0.35576 0.35735 0.35778 + Eigenvalues --- 0.35817 0.36572 0.38875 0.41051 0.41909 + Eigenvalues --- 0.43984 0.45295 0.46479 0.50651 0.51898 + Eigenvalues --- 0.53575 0.59961 0.78553 1.09332 2.27747 + Eigenvectors required to have negative eigenvalues: + R23 R21 D62 D11 R2 + 1 0.37780 0.31795 -0.30159 -0.24988 0.23920 + R4 R22 A65 D4 D10 + 1 -0.23807 -0.23023 -0.16902 -0.15739 0.15180 + RFO step: Lambda0=1.758150801D-05 Lambda=-4.08384889D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.03868092 RMS(Int)= 0.00058189 + Iteration 2 RMS(Cart)= 0.00213914 RMS(Int)= 0.00004804 + Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00004804 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004804 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04863 -0.00003 0.00000 -0.00105 -0.00105 2.04758 + R2 2.58851 -0.00084 0.00000 0.01002 0.01002 2.59853 + R3 2.81166 0.00008 0.00000 -0.00037 -0.00037 2.81129 + R4 2.51975 0.00147 0.00000 -0.00751 -0.00751 2.51224 + R5 2.05020 -0.00001 0.00000 -0.00038 -0.00038 2.04982 + R6 2.77879 0.00008 0.00000 0.00034 0.00040 2.77919 + R7 2.78317 0.00021 0.00000 0.00374 0.00379 2.78696 + R8 2.89061 0.00001 0.00000 -0.00094 -0.00096 2.88965 + R9 2.06008 -0.00011 0.00000 -0.00055 -0.00055 2.05953 + R10 2.93542 0.00016 0.00000 0.00336 0.00336 2.93878 + R11 2.88646 -0.00015 0.00000 -0.00183 -0.00188 2.88458 + R12 2.05125 0.00001 0.00000 0.00067 0.00067 2.05192 + R13 2.06161 0.00006 0.00000 -0.00023 -0.00023 2.06138 + R14 2.87594 -0.00008 0.00000 -0.00112 -0.00115 2.87479 + R15 2.05472 0.00003 0.00000 0.00011 0.00011 2.05483 + R16 2.06384 0.00011 0.00000 0.00021 0.00021 2.06405 + R17 2.05744 -0.00029 0.00000 -0.00133 -0.00133 2.05611 + R18 2.06651 0.00004 0.00000 -0.00083 -0.00083 2.06567 + R19 2.31469 0.00002 0.00000 -0.00032 -0.00032 2.31437 + R20 2.40572 -0.00026 0.00000 -0.00193 -0.00193 2.40379 + R21 2.55260 -0.00085 0.00000 -0.00934 -0.00934 2.54326 + R22 2.16774 0.00198 0.00000 0.00727 0.00727 2.17500 + R23 2.34102 -0.00403 0.00000 0.00453 0.00453 2.34555 + R24 2.64689 -0.00018 0.00000 -0.00324 -0.00324 2.64365 + R25 2.04412 -0.00001 0.00000 0.00020 0.00020 2.04432 + R26 2.04386 0.00002 0.00000 0.00026 0.00026 2.04412 + R27 2.04403 0.00001 0.00000 -0.00004 -0.00004 2.04400 + R28 2.63647 0.00019 0.00000 0.00216 0.00217 2.63864 + R29 2.63404 0.00016 0.00000 0.00071 0.00071 2.63476 + R30 2.62730 0.00018 0.00000 -0.00023 -0.00023 2.62707 + R31 2.63032 0.00004 0.00000 0.00042 0.00042 2.63074 + R32 2.61438 -0.00018 0.00000 -0.00068 -0.00068 2.61370 + R33 2.04646 0.00005 0.00000 0.00037 0.00037 2.04682 + R34 2.61880 -0.00010 0.00000 0.00068 0.00068 2.61948 + R35 2.04268 -0.00006 0.00000 -0.00008 -0.00008 2.04260 + R36 2.06415 0.00007 0.00000 0.00086 0.00086 2.06501 + R37 2.06428 0.00004 0.00000 -0.00084 -0.00084 2.06345 + R38 2.05893 0.00006 0.00000 0.00002 0.00002 2.05894 + A1 2.07774 -0.00009 0.00000 -0.00207 -0.00210 2.07563 + A2 2.05510 0.00016 0.00000 0.00292 0.00288 2.05798 + A3 2.13646 -0.00001 0.00000 -0.00330 -0.00334 2.13312 + A4 2.16824 -0.00009 0.00000 -0.01023 -0.01024 2.15800 + A5 2.08673 -0.00008 0.00000 0.00165 0.00165 2.08838 + A6 2.01416 0.00018 0.00000 0.00759 0.00758 2.02174 + A7 2.12532 0.00009 0.00000 0.00661 0.00660 2.13192 + A8 2.15405 0.00005 0.00000 -0.00081 -0.00087 2.15318 + A9 1.94243 -0.00018 0.00000 0.00224 0.00204 1.94447 + A10 1.80002 0.00011 0.00000 0.00376 0.00367 1.80369 + A11 1.90169 0.00019 0.00000 0.00313 0.00315 1.90484 + A12 2.01856 -0.00084 0.00000 -0.01155 -0.01153 2.00703 + A13 1.96309 -0.00017 0.00000 -0.00493 -0.00490 1.95820 + A14 1.94640 0.00097 0.00000 0.00992 0.00999 1.95639 + A15 1.83762 -0.00027 0.00000 -0.00076 -0.00079 1.83683 + A16 1.78296 0.00010 0.00000 0.01093 0.01064 1.79360 + A17 1.94412 0.00005 0.00000 -0.00565 -0.00551 1.93860 + A18 1.91643 -0.00011 0.00000 0.00137 0.00135 1.91778 + A19 1.99601 -0.00012 0.00000 -0.00764 -0.00753 1.98848 + A20 1.91775 0.00005 0.00000 0.00438 0.00440 1.92216 + A21 1.90340 0.00003 0.00000 -0.00242 -0.00246 1.90094 + A22 1.78691 0.00007 0.00000 0.01053 0.01023 1.79714 + A23 1.98644 0.00001 0.00000 -0.00523 -0.00514 1.98130 + A24 1.91978 -0.00007 0.00000 0.00142 0.00147 1.92126 + A25 1.95629 0.00008 0.00000 -0.00288 -0.00274 1.95355 + A26 1.91691 -0.00006 0.00000 0.00012 0.00014 1.91705 + A27 1.89539 -0.00003 0.00000 -0.00321 -0.00326 1.89212 + A28 1.79848 0.00012 0.00000 0.00617 0.00595 1.80444 + A29 1.95325 -0.00001 0.00000 -0.00466 -0.00460 1.94865 + A30 1.89125 -0.00007 0.00000 -0.00117 -0.00118 1.89007 + A31 1.98587 -0.00007 0.00000 -0.00928 -0.00919 1.97667 + A32 1.94174 0.00007 0.00000 0.00972 0.00974 1.95148 + A33 1.89082 -0.00004 0.00000 -0.00023 -0.00024 1.89058 + A34 2.00622 0.00129 0.00000 0.00464 0.00463 2.01085 + A35 2.08054 -0.00128 0.00000 -0.00499 -0.00500 2.07554 + A36 2.19575 -0.00003 0.00000 0.00012 0.00012 2.19587 + A37 2.17722 -0.00013 0.00000 0.01886 0.01886 2.19608 + A38 2.06484 -0.00015 0.00000 -0.00640 -0.00640 2.05845 + A39 2.11240 -0.00012 0.00000 0.00558 0.00558 2.11797 + A40 2.08747 0.00030 0.00000 0.00133 0.00132 2.08879 + A41 2.04928 -0.00055 0.00000 -0.00176 -0.00177 2.04751 + A42 2.11664 0.00051 0.00000 0.00561 0.00560 2.12224 + A43 2.11679 0.00004 0.00000 -0.00359 -0.00360 2.11319 + A44 2.09229 -0.00001 0.00000 0.00117 0.00118 2.09347 + A45 2.09239 -0.00005 0.00000 0.00083 0.00083 2.09322 + A46 2.09849 0.00006 0.00000 -0.00201 -0.00202 2.09648 + A47 2.07905 0.00003 0.00000 0.00230 0.00230 2.08135 + A48 2.08495 -0.00003 0.00000 -0.00118 -0.00118 2.08377 + A49 2.11918 -0.00000 0.00000 -0.00113 -0.00113 2.11805 + A50 2.07396 -0.00011 0.00000 0.00115 0.00115 2.07512 + A51 2.09017 0.00003 0.00000 -0.00024 -0.00025 2.08993 + A52 2.11903 0.00008 0.00000 -0.00094 -0.00094 2.11809 + A53 2.09385 -0.00000 0.00000 -0.00033 -0.00033 2.09351 + A54 2.08812 -0.00003 0.00000 -0.00125 -0.00125 2.08688 + A55 2.10121 0.00003 0.00000 0.00157 0.00157 2.10278 + A56 2.09659 0.00006 0.00000 0.00025 0.00025 2.09684 + A57 2.08975 -0.00000 0.00000 -0.00081 -0.00081 2.08894 + A58 2.09684 -0.00006 0.00000 0.00056 0.00056 2.09740 + A59 1.92250 0.00004 0.00000 -0.00399 -0.00399 1.91851 + A60 1.94447 0.00004 0.00000 0.00033 0.00033 1.94480 + A61 1.94146 -0.00004 0.00000 0.00029 0.00029 1.94174 + A62 1.87003 -0.00004 0.00000 0.00152 0.00152 1.87155 + A63 1.88998 -0.00001 0.00000 -0.00001 -0.00001 1.88997 + A64 1.89310 0.00002 0.00000 0.00197 0.00197 1.89507 + A65 3.13694 0.00082 0.00000 -0.02276 -0.02280 3.11414 + A66 3.13982 0.00180 0.00000 0.00009 0.00012 3.13994 + D1 0.22438 -0.00037 0.00000 0.00545 0.00543 0.22981 + D2 -3.10512 -0.00033 0.00000 -0.00025 -0.00026 -3.10538 + D3 -3.09962 0.00004 0.00000 -0.01020 -0.01019 -3.10981 + D4 -0.14593 0.00008 0.00000 -0.01590 -0.01588 -0.16181 + D5 -1.01500 0.00010 0.00000 -0.06262 -0.06263 -1.07763 + D6 1.05779 0.00010 0.00000 -0.06311 -0.06312 0.99467 + D7 -3.11079 0.00012 0.00000 -0.06016 -0.06017 3.11222 + D8 2.30676 -0.00029 0.00000 -0.04668 -0.04668 2.26009 + D9 -1.90364 -0.00029 0.00000 -0.04717 -0.04716 -1.95080 + D10 0.21097 -0.00027 0.00000 -0.04422 -0.04422 0.16675 + D11 3.08713 -0.00005 0.00000 -0.02648 -0.02648 3.06065 + D12 -0.45614 -0.00021 0.00000 -0.00069 -0.00070 -0.45684 + D13 0.12640 -0.00007 0.00000 -0.02051 -0.02050 0.10591 + D14 2.86632 -0.00023 0.00000 0.00528 0.00528 2.87160 + D15 2.56619 0.00003 0.00000 0.02423 0.02428 2.59047 + D16 0.47727 0.00008 0.00000 0.02648 0.02652 0.50379 + D17 -1.58766 0.00084 0.00000 0.03266 0.03269 -1.55497 + D18 -0.21757 0.00013 0.00000 0.00205 0.00204 -0.21553 + D19 -2.30649 0.00018 0.00000 0.00430 0.00428 -2.30221 + D20 1.91176 0.00094 0.00000 0.01049 0.01045 1.92221 + D21 -3.02082 0.00013 0.00000 -0.00281 -0.00277 -3.02359 + D22 1.12187 0.00014 0.00000 0.00697 0.00702 1.12889 + D23 -0.96191 0.00024 0.00000 0.01084 0.01085 -0.95107 + D24 -0.24399 0.00003 0.00000 0.02160 0.02161 -0.22239 + D25 -2.38449 0.00004 0.00000 0.03138 0.03139 -2.35310 + D26 1.81491 0.00015 0.00000 0.03525 0.03522 1.85013 + D27 0.58762 -0.00021 0.00000 -0.02401 -0.02401 0.56360 + D28 2.72596 -0.00027 0.00000 -0.02936 -0.02937 2.69659 + D29 -1.44689 -0.00027 0.00000 -0.03518 -0.03515 -1.48203 + D30 2.63368 -0.00000 0.00000 -0.02046 -0.02048 2.61320 + D31 -1.51116 -0.00006 0.00000 -0.02580 -0.02584 -1.53700 + D32 0.59918 -0.00007 0.00000 -0.03162 -0.03161 0.56756 + D33 -1.58956 0.00020 0.00000 -0.01797 -0.01800 -1.60756 + D34 0.54878 0.00014 0.00000 -0.02332 -0.02335 0.52543 + D35 2.65912 0.00013 0.00000 -0.02914 -0.02913 2.62999 + D36 -3.03020 -0.00081 0.00000 -0.00082 -0.00075 -3.03094 + D37 0.14863 -0.00024 0.00000 0.00543 0.00551 0.15414 + D38 -0.98101 -0.00052 0.00000 0.00349 0.00343 -0.97758 + D39 2.19782 0.00004 0.00000 0.00974 0.00968 2.20750 + D40 1.15291 -0.00034 0.00000 0.00269 0.00268 1.15558 + D41 -1.95145 0.00022 0.00000 0.00894 0.00893 -1.94252 + D42 -0.74234 0.00025 0.00000 0.03661 0.03665 -0.70569 + D43 -2.85729 0.00010 0.00000 0.03601 0.03605 -2.82124 + D44 1.29465 0.00019 0.00000 0.04281 0.04281 1.33746 + D45 -2.84494 0.00019 0.00000 0.04028 0.04033 -2.80461 + D46 1.32329 0.00004 0.00000 0.03968 0.03974 1.36303 + D47 -0.80795 0.00013 0.00000 0.04648 0.04649 -0.76146 + D48 1.29121 0.00020 0.00000 0.04561 0.04562 1.33684 + D49 -0.82374 0.00005 0.00000 0.04501 0.04503 -0.77871 + D50 -2.95498 0.00014 0.00000 0.05181 0.05178 -2.90320 + D51 0.60525 -0.00015 0.00000 -0.03595 -0.03594 0.56930 + D52 2.72376 -0.00012 0.00000 -0.04259 -0.04261 2.68115 + D53 -1.41787 -0.00017 0.00000 -0.04229 -0.04230 -1.46017 + D54 2.74082 -0.00006 0.00000 -0.03717 -0.03718 2.70364 + D55 -1.42386 -0.00003 0.00000 -0.04382 -0.04385 -1.46770 + D56 0.71770 -0.00008 0.00000 -0.04351 -0.04354 0.67416 + D57 -1.43381 -0.00009 0.00000 -0.04305 -0.04301 -1.47682 + D58 0.68470 -0.00005 0.00000 -0.04969 -0.04968 0.63502 + D59 2.82626 -0.00010 0.00000 -0.04939 -0.04937 2.77689 + D60 -0.26778 -0.00187 0.00000 -0.04478 -0.04478 -0.31255 + D61 2.91545 -0.00126 0.00000 -0.03788 -0.03789 2.87756 + D62 1.51118 -0.00148 0.00000 0.00407 0.00415 1.51533 + D63 -1.42246 -0.00153 0.00000 0.01261 0.01253 -1.40994 + D64 -0.20604 0.00020 0.00000 0.02571 0.02566 -0.18038 + D65 2.90286 0.00032 0.00000 0.03465 0.03462 2.93748 + D66 -3.13882 0.00004 0.00000 0.02359 0.02362 -3.11520 + D67 -0.02992 0.00016 0.00000 0.03253 0.03258 0.00266 + D68 3.10855 0.00004 0.00000 0.00458 0.00456 3.11310 + D69 -0.03383 -0.00001 0.00000 -0.00058 -0.00060 -0.03443 + D70 -0.00035 -0.00009 0.00000 -0.00455 -0.00454 -0.00489 + D71 3.14046 -0.00013 0.00000 -0.00971 -0.00970 3.13076 + D72 -3.10356 -0.00003 0.00000 -0.00469 -0.00470 -3.10826 + D73 0.04499 -0.00001 0.00000 -0.00057 -0.00058 0.04441 + D74 0.00407 0.00008 0.00000 0.00465 0.00464 0.00871 + D75 -3.13056 0.00011 0.00000 0.00877 0.00876 -3.12180 + D76 0.00018 -0.00003 0.00000 -0.00351 -0.00351 -0.00333 + D77 -3.13951 -0.00001 0.00000 -0.00091 -0.00091 -3.14041 + D78 3.13769 -0.00006 0.00000 -0.00535 -0.00535 3.13234 + D79 -0.00199 -0.00004 0.00000 -0.00275 -0.00275 -0.00474 + D80 -0.00004 0.00002 0.00000 0.00143 0.00142 0.00139 + D81 -3.13988 0.00000 0.00000 0.00101 0.00101 -3.13887 + D82 -3.13755 0.00005 0.00000 0.00327 0.00327 -3.13428 + D83 0.00579 0.00004 0.00000 0.00285 0.00286 0.00865 + D84 3.13875 0.00001 0.00000 0.00033 0.00034 3.13908 + D85 -0.00459 0.00002 0.00000 0.00075 0.00075 -0.00384 + D86 -0.00205 0.00006 0.00000 0.00560 0.00560 0.00355 + D87 3.13780 0.00007 0.00000 0.00601 0.00601 -3.13937 + D88 3.14062 0.00000 0.00000 0.00162 0.00162 -3.14095 + D89 -0.00287 -0.00002 0.00000 -0.00097 -0.00097 -0.00385 + D90 -0.00805 -0.00002 0.00000 -0.00257 -0.00257 -0.01062 + D91 3.13164 -0.00004 0.00000 -0.00515 -0.00516 3.12648 + Item Value Threshold Converged? + Maximum Force 0.004035 0.000450 NO + RMS Force 0.000497 0.000300 NO + Maximum Displacement 0.151193 0.001800 NO + RMS Displacement 0.038804 0.001200 NO + Predicted change in Energy=-3.795641D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.279399 2.307429 1.171592 + 2 6 0 0.492239 2.586901 0.464119 + 3 6 0 1.495426 1.688835 0.184922 + 4 7 0 1.452480 0.405755 0.530203 + 5 6 0 2.497284 -0.548171 0.128552 + 6 6 0 2.531240 -1.543611 1.288811 + 7 6 0 1.078899 -1.564155 1.758224 + 8 6 0 0.672427 -0.100565 1.674832 + 9 1 0 -0.396136 0.040728 1.526312 + 10 1 0 3.441794 -0.016515 0.014416 + 11 6 0 2.255727 -1.250484 -1.237776 + 12 1 0 2.902525 -2.510552 0.962924 + 13 1 0 3.177095 -1.166079 2.082705 + 14 1 0 0.952726 -1.964143 2.761449 + 15 1 0 0.471156 -2.157368 1.071381 + 16 1 0 0.971867 0.455584 2.566974 + 17 8 0 3.057340 -2.132342 -1.520013 + 18 8 0 1.302364 -0.846833 -1.976850 + 19 1 0 0.258815 -0.096917 -1.576976 + 20 8 0 -0.455786 1.793392 -1.230379 + 21 7 0 -0.613730 0.562333 -1.218133 + 22 1 0 -4.444650 0.820946 1.261076 + 23 1 0 -2.983811 -3.044801 0.130771 + 24 1 0 -4.651668 -1.640248 1.301698 + 25 6 0 -1.718550 0.012249 -0.559447 + 26 6 0 -3.826922 -1.176383 0.777713 + 27 6 0 -1.830558 -1.379517 -0.548840 + 28 6 0 -2.657679 0.814804 0.086994 + 29 6 0 -3.709397 0.208661 0.756280 + 30 6 0 -2.888914 -1.967321 0.120008 + 31 1 0 -1.090999 -1.976297 -1.068532 + 32 1 0 -2.560215 1.890646 0.049550 + 33 1 0 2.292344 1.968833 -0.495619 + 34 6 0 0.555608 4.007761 0.027876 + 35 1 0 -0.370702 4.282149 -0.482789 + 36 1 0 0.667404 4.681939 0.879517 + 37 1 0 1.386022 4.173778 -0.657660 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083535 0.000000 + 3 C 2.122777 1.375085 0.000000 + 4 N 2.650878 2.384079 1.329420 0.000000 + 5 C 4.117324 3.736508 2.451753 1.470684 0.000000 + 6 C 4.769062 4.679613 3.569340 2.353559 1.529135 + 7 C 4.144669 4.387499 3.637405 2.351201 2.387440 + 8 C 2.637738 2.953095 2.469638 1.474794 2.433400 + 9 H 2.297257 2.898355 2.844924 2.131399 3.266865 + 10 H 4.537296 3.959784 2.593383 2.098027 1.089856 + 11 C 4.989054 4.553225 3.352867 2.552270 1.555135 + 12 H 5.777640 5.660593 4.496672 3.285532 2.170561 + 13 H 4.984249 4.890106 3.818393 2.802717 2.159321 + 14 H 4.721452 5.118768 4.503029 3.293119 3.364934 + 15 H 4.528552 4.783022 4.077771 2.797404 2.753840 + 16 H 2.634785 3.032253 2.732983 2.093302 3.046363 + 17 O 6.171720 5.726061 4.466292 3.636055 2.353939 + 18 O 4.729062 4.290123 3.337685 2.806568 2.439211 + 19 H 3.691230 3.379857 2.796855 2.473402 2.850122 + 20 O 2.462683 2.097554 2.412725 2.943920 4.006274 + 21 N 2.977906 2.855173 2.772384 2.711166 3.567238 + 22 H 4.423455 5.303453 6.098840 5.956736 7.165720 + 23 H 6.086338 6.626470 6.517193 5.634409 6.022920 + 24 H 5.892182 6.710447 7.079318 6.483977 7.326419 + 25 C 3.214887 3.544588 3.700631 3.376035 4.308209 + 26 C 4.987685 5.737230 6.073572 5.516930 6.388399 + 27 C 4.354256 4.706797 4.584251 3.889713 4.458723 + 28 C 3.010065 3.633804 4.245209 4.154174 5.332267 + 29 C 4.042548 4.836851 5.441282 5.170583 6.284085 + 30 C 5.117507 5.682565 5.709127 4.964620 5.570025 + 31 H 4.901751 5.067390 4.657675 3.833982 4.043307 + 32 H 2.575811 3.158181 4.062915 4.305537 5.615368 + 33 H 3.083521 2.131545 1.084718 2.049608 2.601326 + 34 C 2.212793 1.487671 2.507058 3.745819 4.953459 + 35 H 2.577757 2.124892 3.263978 4.401883 5.650759 + 36 H 2.572944 2.142994 3.182257 4.361665 5.591643 + 37 H 3.098879 2.139022 2.626187 3.951383 4.914248 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.526456 0.000000 + 8 C 2.384655 1.521273 0.000000 + 9 H 3.337075 2.192068 1.088048 0.000000 + 10 H 2.187514 3.319538 3.230084 4.125386 0.000000 + 11 C 2.558412 3.234089 3.508908 4.042250 2.120711 + 12 H 1.085831 2.203129 3.359789 4.208039 2.722260 + 13 H 1.090838 2.160134 2.752279 3.812340 2.381047 + 14 H 2.199368 1.087369 2.175369 2.713761 4.187471 + 15 H 2.160537 1.092248 2.152929 2.406404 3.811184 + 16 H 2.839389 2.178275 1.093107 1.768195 3.583152 + 17 O 2.917684 3.870905 4.474703 5.092035 2.641780 + 18 O 3.558114 3.809890 3.780015 3.993095 3.038376 + 19 H 3.933138 3.734820 3.278009 3.174634 3.559543 + 20 O 5.138505 4.749751 3.646942 3.267221 4.473970 + 21 N 4.539891 4.030589 3.234638 2.802035 4.278028 + 22 H 7.365796 6.037007 5.215828 4.131532 8.028170 + 23 H 5.831845 4.620230 4.941734 4.261935 7.104397 + 24 H 7.183570 5.749226 5.554804 4.581014 8.354504 + 25 C 4.888504 3.960097 3.274370 2.469814 5.192234 + 26 C 6.389234 5.017853 4.712362 3.716458 7.400146 + 27 C 4.735945 3.717738 3.584044 2.894982 5.474735 + 28 C 5.825064 4.734392 3.801149 2.790234 6.156292 + 29 C 6.503814 5.203321 4.487732 3.405708 7.193094 + 30 C 5.560908 4.311593 4.311080 3.496269 6.625304 + 31 H 4.343375 3.587321 3.762193 3.359232 5.055664 + 32 H 6.265206 5.300790 4.129944 3.207221 6.297826 + 33 H 3.946964 4.362827 3.408430 3.877334 2.350101 + 34 C 6.025845 5.857831 4.427691 4.346088 4.952277 + 35 H 6.745319 6.426722 4.995161 4.693271 5.767222 + 36 H 6.511443 6.321009 4.848185 4.805237 5.524592 + 37 H 6.147261 6.233354 4.921356 5.002791 4.715553 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.617097 0.000000 + 13 H 3.446975 1.771131 0.000000 + 14 H 4.266254 2.708316 2.458744 0.000000 + 15 H 3.056034 2.459280 3.054102 1.767930 0.000000 + 16 H 4.362922 3.885664 2.779810 2.427605 3.052053 + 17 O 1.224710 2.516344 3.731968 4.773742 3.661189 + 18 O 1.272032 3.737746 4.482914 4.880790 3.420544 + 19 H 2.330972 4.389296 4.801326 4.773885 3.362193 + 20 O 4.076461 5.883261 5.738712 5.660183 4.665386 + 21 N 3.394183 5.153997 5.315383 4.967288 3.716938 + 22 H 7.445142 8.072716 7.919239 6.256157 5.750781 + 23 H 5.704845 5.968823 6.730261 4.856399 3.689049 + 24 H 7.369732 7.611703 7.881899 5.800432 5.154006 + 25 C 4.224867 5.480553 5.686542 4.697892 3.487355 + 26 C 6.408300 6.862927 7.124561 5.234578 4.418376 + 27 C 4.145963 5.095757 5.661022 4.364227 2.920283 + 28 C 5.491993 6.537668 6.476986 5.283018 4.426333 + 29 C 6.456630 7.152225 7.146544 5.520613 4.813980 + 30 C 5.368870 5.877616 6.425779 4.662126 3.497327 + 31 H 3.428706 4.512258 5.366878 4.341165 2.655625 + 32 H 5.892130 7.074342 6.811315 5.878312 5.159434 + 33 H 3.303957 4.750216 4.154300 5.279335 4.774699 + 34 C 5.669340 6.990760 6.153303 6.579800 6.253387 + 35 H 6.170750 7.677557 6.989407 7.161893 6.677690 + 36 H 6.496102 7.532241 6.476537 6.913284 6.844812 + 37 H 5.524087 7.043177 6.263514 7.039327 6.626460 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.267830 0.000000 + 18 O 4.738339 2.222875 0.000000 + 19 H 4.240993 3.460916 1.345833 0.000000 + 20 O 4.271746 5.276109 3.258695 2.050379 0.000000 + 21 N 4.105186 4.563898 2.496561 1.150962 1.241210 + 22 H 5.583683 8.528554 6.803956 5.569524 4.802503 + 23 H 5.816801 6.328758 5.257797 4.703301 5.625989 + 24 H 6.133317 8.223930 6.843163 5.897583 5.983872 + 25 C 4.148421 5.322695 3.445718 2.226489 2.284117 + 26 C 5.375235 7.320278 5.831449 4.837671 4.921032 + 27 C 4.574875 5.039987 3.483986 2.658497 3.524463 + 28 C 4.410549 6.627940 4.764706 3.479363 2.746168 + 29 C 5.025317 7.513357 5.805326 4.613477 4.128458 + 30 C 5.173368 6.170481 4.818621 4.035637 4.678313 + 31 H 4.835946 4.175752 2.798021 2.369090 3.826258 + 32 H 4.568635 7.085540 5.149718 3.813518 2.465014 + 33 H 3.662385 4.295839 3.331978 3.093848 2.850065 + 34 C 4.386143 6.808486 5.305059 4.417241 2.740356 + 35 H 5.074066 7.346632 5.598019 4.557385 2.600008 + 36 H 4.560953 7.609466 6.255344 5.388763 3.749256 + 37 H 4.939105 6.580585 5.191704 4.511604 3.063740 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570482 0.000000 + 23 H 4.521973 4.284348 0.000000 + 24 H 5.244603 2.470219 2.474992 0.000000 + 25 C 1.398959 3.376377 3.379769 3.846790 0.000000 + 26 C 4.163069 2.145822 2.149501 1.081636 2.765154 + 27 C 2.387343 3.866693 2.136594 3.383953 1.396306 + 28 C 2.438201 2.138171 3.873607 3.388035 1.394254 + 29 C 3.688705 1.081809 3.391570 2.145652 2.394408 + 30 C 3.655986 3.390691 1.081704 2.147247 2.397938 + 31 H 2.587434 4.949608 2.482491 4.290604 2.146463 + 32 H 2.675862 2.482570 4.954257 4.290602 2.146544 + 33 H 3.308404 7.056253 7.305251 8.029640 4.463134 + 34 C 3.845889 6.056332 7.891559 7.787063 4.634744 + 35 H 3.799582 5.622993 7.803140 7.522357 4.478238 + 36 H 4.797145 6.417628 8.578724 8.272896 5.437775 + 37 H 4.166014 6.994267 8.474960 8.607885 5.192912 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405510 0.000000 + 28 C 2.410197 2.429704 0.000000 + 29 C 1.390187 2.784903 1.386169 0.000000 + 30 C 1.392128 1.383108 2.791913 2.411002 0.000000 + 31 H 3.396139 1.083131 3.402936 3.867814 2.155273 + 32 H 3.397269 3.403592 1.080896 2.156191 3.872585 + 33 H 6.997084 5.311553 5.116048 6.378585 6.535881 + 34 C 6.829654 5.920232 4.530307 5.757951 6.897450 + 35 H 6.582545 5.847222 4.192541 5.410682 6.764661 + 36 H 7.384394 6.709789 5.161298 6.259536 7.578714 + 37 H 7.606531 6.418513 5.309306 6.609438 7.522828 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285085 0.000000 + 33 H 5.228699 4.883713 0.000000 + 34 C 6.302569 3.767094 2.729016 0.000000 + 35 H 6.326933 3.285824 3.527522 1.092757 0.000000 + 36 H 7.156744 4.347147 3.448533 1.091929 1.758799 + 37 H 6.642882 4.613634 2.389448 1.089545 1.768729 + 36 37 + 36 H 0.000000 + 37 H 1.771314 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.644738 2.217802 1.194828 + 2 6 0 0.155182 2.587952 0.564618 + 3 6 0 1.259916 1.795655 0.358007 + 4 7 0 1.309800 0.504909 0.672402 + 5 6 0 2.471759 -0.335634 0.346440 + 6 6 0 2.499731 -1.356000 1.485003 + 7 6 0 1.020745 -1.525223 1.822688 + 8 6 0 0.485245 -0.104165 1.732664 + 9 1 0 -0.574986 -0.059031 1.492410 + 10 1 0 3.367552 0.284836 0.327522 + 11 6 0 2.417810 -1.018469 -1.049723 + 12 1 0 2.988464 -2.274474 1.174239 + 13 1 0 3.035270 -0.942479 2.340647 + 14 1 0 0.846733 -1.963467 2.802500 + 15 1 0 0.534291 -2.152869 1.072736 + 16 1 0 0.651691 0.452023 2.658858 + 17 8 0 3.321370 -1.813355 -1.276991 + 18 8 0 1.498031 -0.684767 -1.862566 + 19 1 0 0.356938 -0.047095 -1.542336 + 20 8 0 -0.562153 1.757734 -1.223090 + 21 7 0 -0.602368 0.517458 -1.249544 + 22 1 0 -4.641115 0.347281 0.883263 + 23 1 0 -2.725506 -3.331778 -0.189397 + 24 1 0 -4.615073 -2.122652 0.856133 + 25 6 0 -1.702630 -0.151719 -0.702997 + 26 6 0 -3.796008 -1.569225 0.417057 + 27 6 0 -1.681815 -1.547604 -0.730201 + 28 6 0 -2.766596 0.541106 -0.126877 + 29 6 0 -3.809770 -0.179208 0.433837 + 30 6 0 -2.733284 -2.250273 -0.170149 + 31 1 0 -0.846388 -2.057839 -1.193767 + 32 1 0 -2.769357 1.621975 -0.134002 + 33 1 0 2.082517 2.167925 -0.243121 + 34 6 0 0.120296 4.020301 0.164211 + 35 1 0 -0.780143 4.221417 -0.421349 + 36 1 0 0.092918 4.677597 1.035716 + 37 1 0 0.987424 4.282399 -0.441184 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4908738 0.3366582 0.2636083 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.0189680620 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.0162685313 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.0089593515 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45884 LenP2D= 93700. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.15D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999988 -0.002564 -0.003132 0.002731 Ang= -0.56 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20155392. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 352. + Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1170 230. + Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 352. + Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1367 469. + Error on total polarization charges = 0.04368 + SCF Done: E(RM062X) = -879.405034807 A.U. after 13 cycles + NFock= 13 Conv=0.63D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.59 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45884 LenP2D= 93700. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000186825 0.000286508 0.000474920 + 2 6 -0.000918533 0.000118251 -0.000802287 + 3 6 0.000737620 -0.001312919 0.000966011 + 4 7 0.000585060 0.000934433 0.000686050 + 5 6 -0.000874341 -0.000372932 -0.000541399 + 6 6 0.000512128 -0.000205906 -0.000051158 + 7 6 -0.000247577 -0.000257183 -0.000373885 + 8 6 -0.000274107 0.000323167 -0.000330818 + 9 1 -0.000244187 0.000051234 0.000040560 + 10 1 -0.000122819 0.000320561 -0.000085273 + 11 6 0.000508009 0.000375519 0.000069604 + 12 1 0.000113511 0.000037765 0.000084447 + 13 1 -0.000072804 0.000049317 -0.000035594 + 14 1 -0.000024678 0.000027479 -0.000020688 + 15 1 -0.000039193 0.000147584 -0.000079519 + 16 1 0.000198971 -0.000181054 -0.000002934 + 17 8 0.000114795 0.000048832 0.000452347 + 18 8 0.000070237 -0.000950720 -0.000859653 + 19 1 -0.000632785 0.001127400 0.001130567 + 20 8 0.000095826 0.004147947 -0.000819580 + 21 7 -0.000123033 -0.004410314 -0.000821065 + 22 1 -0.000000527 -0.000006426 0.000032426 + 23 1 -0.000024010 0.000014227 0.000018228 + 24 1 -0.000015467 0.000019034 -0.000019995 + 25 6 0.000060789 -0.000253513 0.000312346 + 26 6 -0.000020597 0.000083047 -0.000005284 + 27 6 0.000073701 0.000203461 0.000004777 + 28 6 0.000339641 -0.000115685 -0.000036903 + 29 6 -0.000118480 -0.000120936 0.000051946 + 30 6 -0.000072236 0.000025037 0.000073889 + 31 1 0.000059293 0.000001133 0.000140800 + 32 1 0.000033448 0.000064453 0.000066690 + 33 1 0.000022432 -0.000114585 -0.000008715 + 34 6 0.000027025 -0.000000160 0.000193460 + 35 1 0.000019353 -0.000035863 0.000084331 + 36 1 0.000094412 -0.000058964 -0.000006165 + 37 1 -0.000027704 -0.000009228 0.000017514 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004410314 RMS 0.000690120 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004133033 RMS 0.000584655 + Search for a saddle point. + Step number 28 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 10 12 13 14 + 15 16 17 18 19 + 20 21 22 23 24 + 25 26 27 28 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.17400 0.00018 0.00093 0.00245 0.00710 + Eigenvalues --- 0.01170 0.01433 0.01622 0.01685 0.01806 + Eigenvalues --- 0.01876 0.01939 0.02099 0.02177 0.02354 + Eigenvalues --- 0.02391 0.02425 0.02617 0.02712 0.02866 + Eigenvalues --- 0.02889 0.03263 0.03473 0.03919 0.04022 + Eigenvalues --- 0.04108 0.04228 0.04397 0.04554 0.05193 + Eigenvalues --- 0.05500 0.05558 0.05595 0.05811 0.05924 + Eigenvalues --- 0.06265 0.06733 0.07147 0.07393 0.08896 + Eigenvalues --- 0.09330 0.09790 0.10439 0.10630 0.10806 + Eigenvalues --- 0.11068 0.11349 0.11996 0.12053 0.12316 + Eigenvalues --- 0.13224 0.14248 0.14499 0.14742 0.15871 + Eigenvalues --- 0.17122 0.17847 0.18529 0.18822 0.19000 + Eigenvalues --- 0.20445 0.21330 0.21885 0.22232 0.23272 + Eigenvalues --- 0.24242 0.24654 0.26819 0.27435 0.27484 + Eigenvalues --- 0.29754 0.30550 0.31653 0.32020 0.32461 + Eigenvalues --- 0.32614 0.32884 0.33078 0.33256 0.33364 + Eigenvalues --- 0.33525 0.33782 0.34133 0.34269 0.35201 + Eigenvalues --- 0.35405 0.35536 0.35576 0.35735 0.35778 + Eigenvalues --- 0.35817 0.36572 0.38939 0.41045 0.41858 + Eigenvalues --- 0.43923 0.45292 0.46476 0.50651 0.51907 + Eigenvalues --- 0.53592 0.60033 0.78558 1.09768 2.30101 + Eigenvectors required to have negative eigenvalues: + R23 R21 D62 D11 R22 + 1 0.37899 0.34391 -0.29576 -0.25123 -0.24409 + R2 R4 A65 D4 D12 + 1 0.23977 -0.23815 -0.15936 -0.15464 -0.14415 + RFO step: Lambda0=3.804553391D-07 Lambda=-2.60909006D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.04922814 RMS(Int)= 0.00170682 + Iteration 2 RMS(Cart)= 0.01247701 RMS(Int)= 0.00003338 + Iteration 3 RMS(Cart)= 0.00004896 RMS(Int)= 0.00002651 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002651 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04758 0.00010 0.00000 0.00073 0.00073 2.04832 + R2 2.59853 0.00063 0.00000 0.00070 0.00070 2.59923 + R3 2.81129 -0.00018 0.00000 -0.00015 -0.00015 2.81114 + R4 2.51224 -0.00131 0.00000 -0.00096 -0.00096 2.51128 + R5 2.04982 -0.00001 0.00000 0.00021 0.00021 2.05003 + R6 2.77919 -0.00011 0.00000 -0.00070 -0.00070 2.77849 + R7 2.78696 -0.00034 0.00000 -0.00455 -0.00452 2.78244 + R8 2.88965 -0.00002 0.00000 0.00395 0.00393 2.89358 + R9 2.05953 0.00006 0.00000 -0.00036 -0.00036 2.05917 + R10 2.93878 -0.00001 0.00000 -0.00906 -0.00906 2.92972 + R11 2.88458 0.00018 0.00000 0.00212 0.00210 2.88668 + R12 2.05192 -0.00002 0.00000 0.00032 0.00032 2.05225 + R13 2.06138 -0.00005 0.00000 -0.00067 -0.00067 2.06071 + R14 2.87479 0.00013 0.00000 0.00149 0.00150 2.87629 + R15 2.05483 -0.00003 0.00000 0.00021 0.00021 2.05504 + R16 2.06405 -0.00001 0.00000 -0.00079 -0.00079 2.06326 + R17 2.05611 0.00024 0.00000 0.00072 0.00072 2.05683 + R18 2.06567 -0.00004 0.00000 -0.00015 -0.00015 2.06552 + R19 2.31437 -0.00006 0.00000 0.00076 0.00076 2.31513 + R20 2.40379 0.00056 0.00000 0.00042 0.00042 2.40421 + R21 2.54326 0.00075 0.00000 -0.00317 -0.00317 2.54008 + R22 2.17500 -0.00071 0.00000 0.00353 0.00353 2.17853 + R23 2.34555 0.00413 0.00000 0.00790 0.00790 2.35345 + R24 2.64365 0.00010 0.00000 -0.00191 -0.00191 2.64174 + R25 2.04432 0.00001 0.00000 0.00001 0.00001 2.04433 + R26 2.04412 -0.00001 0.00000 0.00001 0.00001 2.04414 + R27 2.04400 -0.00000 0.00000 -0.00001 -0.00001 2.04399 + R28 2.63864 -0.00017 0.00000 0.00005 0.00005 2.63868 + R29 2.63476 -0.00013 0.00000 0.00072 0.00072 2.63548 + R30 2.62707 -0.00018 0.00000 -0.00023 -0.00023 2.62685 + R31 2.63074 -0.00001 0.00000 0.00008 0.00008 2.63082 + R32 2.61370 0.00017 0.00000 0.00007 0.00007 2.61377 + R33 2.04682 -0.00003 0.00000 -0.00017 -0.00017 2.04665 + R34 2.61948 0.00010 0.00000 -0.00003 -0.00003 2.61945 + R35 2.04260 0.00007 0.00000 -0.00001 -0.00001 2.04259 + R36 2.06501 -0.00006 0.00000 -0.00114 -0.00114 2.06387 + R37 2.06345 -0.00003 0.00000 0.00055 0.00055 2.06400 + R38 2.05894 -0.00003 0.00000 0.00020 0.00020 2.05914 + A1 2.07563 0.00016 0.00000 0.00093 0.00089 2.07652 + A2 2.05798 -0.00014 0.00000 -0.00147 -0.00151 2.05647 + A3 2.13312 -0.00008 0.00000 -0.00215 -0.00219 2.13093 + A4 2.15800 0.00018 0.00000 0.00308 0.00307 2.16107 + A5 2.08838 0.00006 0.00000 -0.00159 -0.00159 2.08679 + A6 2.02174 -0.00023 0.00000 -0.00233 -0.00233 2.01941 + A7 2.13192 -0.00027 0.00000 -0.00492 -0.00499 2.12692 + A8 2.15318 0.00003 0.00000 0.00594 0.00591 2.15909 + A9 1.94447 0.00026 0.00000 0.00557 0.00546 1.94993 + A10 1.80369 -0.00020 0.00000 0.00187 0.00178 1.80548 + A11 1.90484 -0.00047 0.00000 -0.00501 -0.00500 1.89983 + A12 2.00703 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0.00001 0.00000 0.00124 0.00124 -3.13971 + D89 -0.00385 0.00003 0.00000 0.00039 0.00039 -0.00346 + D90 -0.01062 0.00002 0.00000 -0.00035 -0.00035 -0.01098 + D91 3.12648 0.00004 0.00000 -0.00120 -0.00120 3.12528 + Item Value Threshold Converged? + Maximum Force 0.004133 0.000450 NO + RMS Force 0.000585 0.000300 NO + Maximum Displacement 0.299576 0.001800 NO + RMS Displacement 0.052004 0.001200 NO + Predicted change in Energy=-1.607101D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.278778 2.303853 1.188888 + 2 6 0 0.487889 2.580990 0.474531 + 3 6 0 1.499778 1.689597 0.203647 + 4 7 0 1.469516 0.407774 0.552956 + 5 6 0 2.518717 -0.534857 0.137683 + 6 6 0 2.535531 -1.568959 1.266828 + 7 6 0 1.084669 -1.580101 1.744669 + 8 6 0 0.688376 -0.111627 1.687862 + 9 1 0 -0.379993 0.036534 1.541880 + 10 1 0 3.464283 0.001462 0.062628 + 11 6 0 2.315871 -1.197841 -1.248992 + 12 1 0 2.887046 -2.532220 0.909106 + 13 1 0 3.193564 -1.233039 2.068891 + 14 1 0 0.965471 -1.990552 2.744637 + 15 1 0 0.463778 -2.159576 1.058525 + 16 1 0 0.989638 0.425829 2.590687 + 17 8 0 3.203065 -1.973813 -1.583151 + 18 8 0 1.298116 -0.889849 -1.947521 + 19 1 0 0.255013 -0.133691 -1.564229 + 20 8 0 -0.472847 1.765445 -1.281296 + 21 7 0 -0.630147 0.530666 -1.241530 + 22 1 0 -4.480742 0.865434 1.195682 + 23 1 0 -3.001548 -3.034062 0.216001 + 24 1 0 -4.683150 -1.593332 1.320523 + 25 6 0 -1.736259 -0.000315 -0.571573 + 26 6 0 -3.854409 -1.146126 0.788431 + 27 6 0 -1.845569 -1.391096 -0.512276 + 28 6 0 -2.682926 0.821951 0.038925 + 29 6 0 -3.739470 0.237479 0.719755 + 30 6 0 -2.908571 -1.957437 0.167706 + 31 1 0 -1.100495 -2.004010 -1.004396 + 32 1 0 -2.588143 1.896073 -0.035920 + 33 1 0 2.293785 1.972546 -0.479252 + 34 6 0 0.546660 4.000883 0.034790 + 35 1 0 -0.406267 4.293037 -0.411725 + 36 1 0 0.729369 4.671856 0.877024 + 37 1 0 1.332846 4.151516 -0.704508 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083923 0.000000 + 3 C 2.123975 1.375455 0.000000 + 4 N 2.656324 2.385918 1.328910 0.000000 + 5 C 4.121807 3.734465 2.447608 1.470316 0.000000 + 6 C 4.788015 4.694960 3.580688 2.356582 1.531215 + 7 C 4.153671 4.391363 3.638405 2.349454 2.394042 + 8 C 2.649322 2.960160 2.470966 1.472402 2.435637 + 9 H 2.296864 2.892526 2.838489 2.129899 3.271204 + 10 H 4.536516 3.960120 2.594026 2.093946 1.089663 + 11 C 4.993729 4.537798 3.333687 2.557604 1.550342 + 12 H 5.786910 5.664779 4.499548 3.283261 2.172607 + 13 H 5.034002 4.940595 3.858737 2.821820 2.161583 + 14 H 4.733965 5.126446 4.503955 3.287779 3.365684 + 15 H 4.526652 4.776462 4.076793 2.803282 2.776767 + 16 H 2.664751 3.061794 2.748693 2.093551 3.046019 + 17 O 6.172994 5.687922 4.417511 3.638695 2.345249 + 18 O 4.745882 4.309237 3.364778 2.822338 2.442122 + 19 H 3.715671 3.402979 2.828287 2.500135 2.860384 + 20 O 2.535618 2.161263 2.470234 2.996752 4.031668 + 21 N 3.028958 2.898051 2.822807 2.764755 3.599016 + 22 H 4.441350 5.305703 6.118005 6.002342 7.216135 + 23 H 6.070694 6.616027 6.524956 5.652450 6.060156 + 24 H 5.882506 6.699277 7.088980 6.515280 7.374712 + 25 C 3.245406 3.564309 3.732117 3.421709 4.346677 + 26 C 4.984763 5.731097 6.086921 5.551056 6.435360 + 27 C 4.359065 4.711293 4.603755 3.919239 4.494728 + 28 C 3.049324 3.652128 4.274921 4.204586 5.376595 + 29 C 4.057879 4.839705 5.461203 5.214437 6.332474 + 30 C 5.110500 5.676918 5.721511 4.991020 5.610712 + 31 H 4.903407 5.072712 4.675844 3.853181 4.069576 + 32 H 2.645677 3.192436 4.100137 4.361926 5.658584 + 33 H 3.083915 2.131001 1.084831 2.047776 2.591963 + 34 C 2.212058 1.487590 2.505791 3.745743 4.946972 + 35 H 2.556378 2.125105 3.284751 4.420909 5.671503 + 36 H 2.592500 2.142904 3.152909 4.339957 5.555020 + 37 H 3.097764 2.137906 2.629384 3.951646 4.906900 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527566 0.000000 + 8 C 2.390203 1.522068 0.000000 + 9 H 3.339692 2.190860 1.088427 0.000000 + 10 H 2.186069 3.315595 3.218670 4.119208 0.000000 + 11 C 2.552515 3.259446 3.528982 4.071896 2.116017 + 12 H 1.086002 2.203012 3.361530 4.203861 2.732997 + 13 H 1.090483 2.161715 2.771050 3.828821 2.371154 + 14 H 2.196986 1.087480 2.173457 2.714033 4.171972 + 15 H 2.164343 1.091828 2.154206 2.401766 3.829481 + 16 H 2.849836 2.179113 1.093028 1.768456 3.563010 + 17 O 2.954977 3.964467 4.526690 5.161939 2.584286 + 18 O 3.510617 3.762217 3.767416 3.981225 3.086651 + 19 H 3.908407 3.705298 3.280913 3.174921 3.600604 + 20 O 5.163480 4.772316 3.699694 3.311809 4.518712 + 21 N 4.552121 4.038975 3.276031 2.837978 4.329578 + 22 H 7.426938 6.103754 5.283622 4.197984 8.071783 + 23 H 5.823231 4.598695 4.931789 4.249596 7.144572 + 24 H 7.218922 5.783408 5.584235 4.606802 8.396805 + 25 C 4.908009 3.977227 3.316065 2.511473 5.239070 + 26 C 6.421759 5.049476 4.745109 3.746723 7.443588 + 27 C 4.731900 3.703486 3.591451 2.899241 5.519444 + 28 C 5.869966 4.782697 3.867329 2.859940 6.201770 + 29 C 6.552721 5.256078 4.545869 3.464442 7.237512 + 30 C 5.567516 4.309890 4.319249 3.501140 6.667953 + 31 H 4.309109 3.537230 3.745588 3.341626 5.098790 + 32 H 6.321047 5.361327 4.211633 3.289873 6.342801 + 33 H 3.955945 4.362234 3.408445 3.870685 2.355605 + 34 C 6.041247 5.861785 4.434576 4.341206 4.950623 + 35 H 6.770134 6.431693 5.000757 4.683490 5.798602 + 36 H 6.508605 6.321868 4.851891 4.812372 5.473169 + 37 H 6.168992 6.237908 4.930838 4.991308 4.728052 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.600807 0.000000 + 13 H 3.432191 1.768312 0.000000 + 14 H 4.289644 2.712016 2.448440 0.000000 + 15 H 3.111241 2.456302 3.054675 1.767268 0.000000 + 16 H 4.374738 3.895886 2.807384 2.421400 3.050961 + 17 O 1.225115 2.573525 3.726425 4.872048 3.810073 + 18 O 1.272253 3.658197 4.454444 4.830998 3.368181 + 19 H 2.340711 4.335658 4.800335 4.745420 3.320637 + 20 O 4.069282 5.878492 5.801485 5.690730 4.664527 + 21 N 3.415672 5.135870 5.356334 4.979163 3.704636 + 22 H 7.511823 8.118527 8.003815 6.341699 5.798083 + 23 H 5.813163 5.950444 6.712399 4.818730 3.671929 + 24 H 7.466266 7.639283 7.920385 5.838904 5.184607 + 25 C 4.279337 5.475208 5.726676 4.717800 3.487089 + 26 C 6.498163 6.883534 7.163872 5.269824 4.443734 + 27 C 4.230565 5.071502 5.663944 4.343820 2.896732 + 28 C 5.543128 6.559899 6.548044 5.342457 4.453183 + 29 C 6.527118 7.184553 7.214538 5.585762 4.850560 + 30 C 5.466152 5.871050 6.432364 4.652942 3.493874 + 31 H 3.518707 4.454322 5.336519 4.280613 2.593607 + 32 H 5.923951 7.104966 6.902877 5.955293 5.192332 + 33 H 3.262567 4.751044 4.192662 5.278638 4.773690 + 34 C 5.639586 6.994517 6.207867 6.589079 6.245490 + 35 H 6.185531 7.692506 7.046258 7.164340 6.674940 + 36 H 6.441295 7.520327 6.508501 6.923250 6.839001 + 37 H 5.466116 7.049229 6.336202 7.053834 6.610102 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.298911 0.000000 + 18 O 4.735135 2.221840 0.000000 + 19 H 4.256297 3.475257 1.344154 0.000000 + 20 O 4.350366 5.252189 3.260483 2.053424 0.000000 + 21 N 4.161801 4.591582 2.496895 1.152828 1.245393 + 22 H 5.662538 8.650093 6.808520 5.571601 4.796735 + 23 H 5.791334 6.546625 5.269306 4.710261 5.627743 + 24 H 6.153930 8.412400 6.852047 5.902356 5.981430 + 25 C 4.196665 5.414323 3.448468 2.228972 2.284255 + 26 C 5.402218 7.491155 5.839488 4.842250 4.918940 + 27 C 4.579082 5.193749 3.491981 2.664605 3.526969 + 28 C 4.489558 6.715081 4.767066 3.480638 2.741827 + 29 C 5.089236 7.641464 5.810551 4.616302 4.124284 + 30 C 5.171733 6.357504 4.828058 4.041524 4.678911 + 31 H 4.816367 4.342407 2.807877 2.376743 3.831371 + 32 H 4.675596 7.134986 5.149620 3.813031 2.458150 + 33 H 3.676637 4.197515 3.367562 3.125700 2.887978 + 34 C 4.416996 6.735815 5.330431 4.442592 2.787232 + 35 H 5.091005 7.326180 5.667971 4.621848 2.673819 + 36 H 4.586189 7.505767 6.263712 5.410916 3.814564 + 37 H 4.985665 6.464471 5.192461 4.501538 3.047384 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569371 0.000000 + 23 H 4.522746 4.284140 0.000000 + 24 H 5.244266 2.470240 2.474562 0.000000 + 25 C 1.397951 3.377114 3.380067 3.847324 0.000000 + 26 C 4.162720 2.145814 2.149268 1.081632 2.765693 + 27 C 2.387935 3.866935 2.136823 3.384068 1.396331 + 28 C 2.436866 2.138251 3.873205 3.387770 1.394636 + 29 C 3.687884 1.081812 3.391353 2.145536 2.395189 + 30 C 3.656203 3.390730 1.081711 2.147251 2.398161 + 31 H 2.588830 4.949759 2.482817 4.290608 2.146235 + 32 H 2.674244 2.482134 4.953847 4.290098 2.146838 + 33 H 3.348053 7.065784 7.320523 8.039421 4.487978 + 34 C 3.880241 6.037672 7.881185 7.765260 4.646394 + 35 H 3.859292 5.561795 7.798455 7.479422 4.497477 + 36 H 4.846237 6.460313 8.587076 8.291239 5.477858 + 37 H 4.153588 6.943117 8.441970 8.561323 5.164763 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405678 0.000000 + 28 C 2.409867 2.429521 0.000000 + 29 C 1.390068 2.785143 1.386154 0.000000 + 30 C 1.392169 1.383145 2.791505 2.410976 0.000000 + 31 H 3.396209 1.083042 3.402743 3.867965 2.155257 + 32 H 3.396757 3.403500 1.080889 2.155814 3.872166 + 33 H 7.009523 5.333800 5.134201 6.391263 6.551933 + 34 C 6.813889 5.924144 4.531650 5.744850 6.888966 + 35 H 6.550920 5.864390 4.175488 5.370107 6.757639 + 36 H 7.407279 6.732002 5.212287 6.297536 7.595081 + 37 H 7.563167 6.392170 5.269262 6.563278 7.487969 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285054 0.000000 + 33 H 5.254513 4.902612 0.000000 + 34 C 6.312825 3.776535 2.725955 0.000000 + 35 H 6.362862 3.263012 3.560831 1.092154 0.000000 + 36 H 7.173237 4.420897 3.401934 1.092221 1.758991 + 37 H 6.625827 4.572548 2.392081 1.089652 1.769255 + 36 37 + 36 H 0.000000 + 37 H 1.770927 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.640988 2.200252 1.234550 + 2 6 0 0.157529 2.569689 0.601482 + 3 6 0 1.265964 1.780997 0.398468 + 4 7 0 1.321195 0.489427 0.706367 + 5 6 0 2.484041 -0.341669 0.361553 + 6 6 0 2.494628 -1.411319 1.457161 + 7 6 0 1.014218 -1.567177 1.800019 + 8 6 0 0.493109 -0.137979 1.749728 + 9 1 0 -0.567194 -0.078702 1.511157 + 10 1 0 3.380056 0.277837 0.388673 + 11 6 0 2.465400 -0.968203 -1.056428 + 12 1 0 2.962180 -2.326206 1.105340 + 13 1 0 3.046077 -1.048893 2.325323 + 14 1 0 0.844807 -2.023147 2.772648 + 15 1 0 0.511433 -2.173082 1.043597 + 16 1 0 0.663496 0.390090 2.691441 + 17 8 0 3.445277 -1.650585 -1.330474 + 18 8 0 1.489645 -0.724975 -1.835766 + 19 1 0 0.352566 -0.077792 -1.527620 + 20 8 0 -0.566473 1.738519 -1.257559 + 21 7 0 -0.614171 0.494084 -1.268020 + 22 1 0 -4.679477 0.399945 0.816106 + 23 1 0 -2.772383 -3.316099 -0.136711 + 24 1 0 -4.668564 -2.070026 0.850839 + 25 6 0 -1.722487 -0.156148 -0.717475 + 26 6 0 -3.839981 -1.532583 0.409780 + 27 6 0 -1.710175 -1.552397 -0.708621 + 28 6 0 -2.789969 0.556901 -0.172451 + 29 6 0 -3.845231 -0.142640 0.391897 + 30 6 0 -2.773411 -2.234421 -0.145182 + 31 1 0 -0.872090 -2.079077 -1.148167 + 32 1 0 -2.786633 1.637225 -0.207258 + 33 1 0 2.088295 2.157454 -0.200623 + 34 6 0 0.126061 4.004541 0.210160 + 35 1 0 -0.806219 4.228374 -0.312863 + 36 1 0 0.172107 4.657373 1.084595 + 37 1 0 0.957603 4.250680 -0.449609 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4956787 0.3291365 0.2609904 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1528.0760959430 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1528.0733960778 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1528.0660817061 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45824 LenP2D= 93543. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.21D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999987 -0.004985 0.001317 0.000026 Ang= -0.59 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20530368. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2616. + Iteration 1 A*A^-1 deviation from orthogonality is 5.00D-15 for 1839 732. + Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2616. + Iteration 1 A^-1*A deviation from orthogonality is 7.31D-15 for 1374 1282. + Error on total polarization charges = 0.04343 + SCF Done: E(RM062X) = -879.404730686 A.U. after 13 cycles + NFock= 13 Conv=0.99D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.59 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45824 LenP2D= 93543. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000400008 -0.000273645 -0.000605698 + 2 6 0.002284823 -0.000290703 -0.000232824 + 3 6 -0.004664256 0.002333499 -0.001913360 + 4 7 0.000311055 -0.003045707 -0.000202511 + 5 6 0.000046309 0.001344969 0.001428152 + 6 6 -0.000066422 -0.000203445 -0.000306414 + 7 6 -0.000111239 -0.000172675 0.000351402 + 8 6 -0.000101665 -0.000314515 -0.000843950 + 9 1 -0.000457466 0.000291138 -0.000193984 + 10 1 0.000094088 -0.000057505 -0.000086376 + 11 6 0.000404215 0.000107713 -0.001259874 + 12 1 0.000114565 -0.000092280 0.000219592 + 13 1 -0.000179658 0.000307521 -0.000007260 + 14 1 -0.000140007 -0.000234359 -0.000098394 + 15 1 0.000123988 0.000260554 -0.000303013 + 16 1 0.000173789 0.000043821 0.000049194 + 17 8 -0.000319644 -0.000456443 0.000578553 + 18 8 -0.000737252 0.000097821 -0.000239458 + 19 1 0.000621366 -0.000616813 0.000007613 + 20 8 0.000817367 -0.006493309 0.002161857 + 21 7 0.001832027 0.007055862 0.000904035 + 22 1 0.000065753 0.000001017 0.000010920 + 23 1 0.000024566 0.000042354 -0.000021974 + 24 1 -0.000004745 0.000003921 -0.000008250 + 25 6 -0.000589290 -0.000430722 0.000565219 + 26 6 0.000270030 -0.000139017 -0.000168826 + 27 6 0.000310395 -0.000033468 -0.000219119 + 28 6 0.000078640 0.000222636 0.000369043 + 29 6 0.000171606 0.000312177 -0.000137822 + 30 6 -0.000073489 -0.000125492 0.000135057 + 31 1 0.000051913 0.000007254 0.000060415 + 32 1 0.000141903 -0.000009661 0.000086373 + 33 1 0.000172214 0.000011934 0.000080807 + 34 6 -0.000257389 -0.000039491 -0.000075741 + 35 1 0.000110057 0.000269890 -0.000127738 + 36 1 -0.000098120 0.000218624 0.000003670 + 37 1 -0.000020019 0.000096543 0.000040684 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007055862 RMS 0.001197299 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.027861442 RMS 0.003123841 + Search for a saddle point. + Step number 29 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.17401 0.00018 0.00093 0.00245 0.00710 + Eigenvalues --- 0.01170 0.01433 0.01622 0.01685 0.01806 + Eigenvalues --- 0.01876 0.01939 0.02099 0.02178 0.02354 + Eigenvalues --- 0.02391 0.02425 0.02617 0.02712 0.02866 + Eigenvalues --- 0.02889 0.03264 0.03473 0.03919 0.04022 + Eigenvalues --- 0.04109 0.04228 0.04397 0.04553 0.05193 + Eigenvalues --- 0.05500 0.05558 0.05595 0.05812 0.05924 + Eigenvalues --- 0.06264 0.06735 0.07147 0.07393 0.08896 + Eigenvalues --- 0.09331 0.09791 0.10439 0.10632 0.10808 + Eigenvalues --- 0.11069 0.11350 0.11996 0.12053 0.12316 + Eigenvalues --- 0.13225 0.14248 0.14499 0.14742 0.15870 + Eigenvalues --- 0.17135 0.17851 0.18562 0.18822 0.18999 + Eigenvalues --- 0.20444 0.21333 0.21884 0.22234 0.23278 + Eigenvalues --- 0.24238 0.24652 0.26812 0.27436 0.27481 + Eigenvalues --- 0.29753 0.30549 0.31649 0.32017 0.32461 + Eigenvalues --- 0.32614 0.32883 0.33078 0.33256 0.33364 + Eigenvalues --- 0.33525 0.33782 0.34133 0.34269 0.35200 + Eigenvalues --- 0.35405 0.35536 0.35576 0.35735 0.35778 + Eigenvalues --- 0.35817 0.36572 0.38941 0.41045 0.41857 + Eigenvalues --- 0.43923 0.45292 0.46476 0.50651 0.51908 + Eigenvalues --- 0.53591 0.60035 0.78558 1.09782 2.30107 + Eigenvectors required to have negative eigenvalues: + R23 R21 D62 D11 R22 + 1 0.37898 0.34392 -0.29555 -0.25153 -0.24410 + R2 R4 A65 D4 D12 + 1 0.23977 -0.23814 -0.15944 -0.15462 -0.14387 + RFO step: Lambda0=4.183924305D-04 Lambda=-2.82911823D-03. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.816 + Iteration 1 RMS(Cart)= 0.08327476 RMS(Int)= 0.00287634 + Iteration 2 RMS(Cart)= 0.02123101 RMS(Int)= 0.00009961 + Iteration 3 RMS(Cart)= 0.00009118 RMS(Int)= 0.00008936 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008936 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04832 -0.00004 0.00000 -0.00045 -0.00045 2.04786 + R2 2.59923 -0.00138 0.00000 -0.00980 -0.00980 2.58944 + R3 2.81114 0.00056 0.00000 0.00024 0.00024 2.81138 + R4 2.51128 0.00289 0.00000 0.00760 0.00760 2.51887 + R5 2.05003 0.00008 0.00000 0.00002 0.00002 2.05005 + R6 2.77849 0.00026 0.00000 -0.00102 -0.00089 2.77760 + R7 2.78244 -0.00039 0.00000 0.00340 0.00354 2.78598 + R8 2.89358 -0.00063 0.00000 -0.00317 -0.00322 2.89036 + R9 2.05917 0.00006 0.00000 0.00044 0.00044 2.05960 + R10 2.92972 -0.00269 0.00000 0.01164 0.01164 2.94136 + R11 2.88668 0.00073 0.00000 -0.00154 -0.00169 2.88499 + R12 2.05225 0.00005 0.00000 -0.00073 -0.00073 2.05152 + R13 2.06071 -0.00002 0.00000 0.00093 0.00093 2.06164 + R14 2.87629 0.00010 0.00000 -0.00226 -0.00230 2.87399 + R15 2.05504 0.00001 0.00000 -0.00033 -0.00033 2.05471 + R16 2.06326 -0.00002 0.00000 0.00087 0.00087 2.06413 + R17 2.05683 0.00051 0.00000 -0.00041 -0.00041 2.05642 + R18 2.06552 0.00011 0.00000 0.00108 0.00108 2.06661 + R19 2.31513 -0.00010 0.00000 -0.00244 -0.00244 2.31269 + R20 2.40421 -0.00432 0.00000 0.00338 0.00338 2.40759 + R21 2.54008 -0.00196 0.00000 -0.02184 -0.02184 2.51825 + R22 2.17853 -0.00113 0.00000 0.01038 0.01038 2.18891 + R23 2.35345 -0.00640 0.00000 -0.01644 -0.01644 2.33701 + R24 2.64174 0.00002 0.00000 0.00704 0.00704 2.64879 + R25 2.04433 -0.00004 0.00000 -0.00013 -0.00013 2.04420 + R26 2.04414 -0.00004 0.00000 -0.00019 -0.00019 2.04395 + R27 2.04399 -0.00000 0.00000 0.00007 0.00007 2.04405 + R28 2.63868 -0.00010 0.00000 -0.00228 -0.00227 2.63641 + R29 2.63548 -0.00016 0.00000 -0.00184 -0.00183 2.63365 + R30 2.62685 0.00030 0.00000 0.00067 0.00066 2.62751 + R31 2.63082 -0.00006 0.00000 -0.00063 -0.00064 2.63018 + R32 2.61377 -0.00012 0.00000 0.00070 0.00070 2.61447 + R33 2.04665 0.00001 0.00000 -0.00000 -0.00000 2.04665 + R34 2.61945 -0.00036 0.00000 -0.00044 -0.00044 2.61901 + R35 2.04259 -0.00001 0.00000 0.00011 0.00011 2.04270 + R36 2.06387 0.00003 0.00000 0.00105 0.00105 2.06492 + R37 2.06400 0.00012 0.00000 -0.00007 -0.00007 2.06393 + R38 2.05914 -0.00003 0.00000 -0.00029 -0.00029 2.05885 + A1 2.07652 -0.00015 0.00000 0.00133 0.00108 2.07761 + A2 2.05647 -0.00013 0.00000 -0.00036 -0.00061 2.05586 + A3 2.13093 0.00035 0.00000 0.00654 0.00629 2.13722 + A4 2.16107 0.00178 0.00000 0.00320 0.00318 2.16425 + A5 2.08679 -0.00093 0.00000 0.00134 0.00132 2.08810 + A6 2.01941 -0.00084 0.00000 -0.00229 -0.00232 2.01709 + A7 2.12692 0.00056 0.00000 0.00286 0.00245 2.12937 + A8 2.15909 0.00020 0.00000 -0.00833 -0.00859 2.15050 + A9 1.94993 -0.00056 0.00000 -0.00775 -0.00806 1.94187 + A10 1.80548 0.00171 0.00000 -0.00393 -0.00414 1.80133 + A11 1.89983 0.00153 0.00000 0.00849 0.00853 1.90837 + A12 2.01908 -0.00726 0.00000 -0.00801 -0.00799 2.01108 + A13 1.95375 -0.00080 0.00000 0.00581 0.00583 1.95958 + A14 1.95218 0.00328 0.00000 -0.00476 -0.00474 1.94743 + A15 1.83631 0.00141 0.00000 0.00310 0.00310 1.83941 + A16 1.79791 -0.00136 0.00000 -0.01012 -0.01056 1.78735 + A17 1.93871 0.00123 0.00000 0.00332 0.00353 1.94225 + A18 1.91874 -0.00037 0.00000 -0.00249 -0.00250 1.91625 + A19 1.98667 -0.00074 0.00000 0.00618 0.00631 1.99298 + A20 1.92336 0.00144 0.00000 -0.00446 -0.00439 1.91897 + A21 1.89672 -0.00021 0.00000 0.00650 0.00643 1.90315 + A22 1.80141 0.00133 0.00000 -0.01294 -0.01331 1.78810 + A23 1.97632 -0.00025 0.00000 0.00854 0.00870 1.98502 + A24 1.92560 -0.00058 0.00000 -0.00571 -0.00571 1.91989 + A25 1.94972 0.00029 0.00000 0.00669 0.00688 1.95661 + A26 1.91828 -0.00111 0.00000 -0.00125 -0.00131 1.91697 + A27 1.89148 0.00028 0.00000 0.00379 0.00374 1.89522 + A28 1.80388 -0.00023 0.00000 -0.00302 -0.00321 1.80067 + A29 1.94910 -0.00001 0.00000 0.00228 0.00235 1.95145 + A30 1.89334 -0.00001 0.00000 -0.00304 -0.00307 1.89027 + A31 1.97350 0.00001 0.00000 0.01161 0.01161 1.98511 + A32 1.95175 0.00026 0.00000 -0.00824 -0.00817 1.94358 + A33 1.89061 -0.00001 0.00000 -0.00023 -0.00023 1.89038 + A34 2.00432 0.01017 0.00000 0.00603 0.00594 2.01027 + A35 2.08544 -0.02096 0.00000 -0.01001 -0.01009 2.07536 + A36 2.19307 0.01079 0.00000 0.00339 0.00331 2.19638 + A37 2.21482 -0.02786 0.00000 -0.05795 -0.05795 2.15687 + A38 2.05495 -0.00096 0.00000 0.01086 0.01060 2.06554 + A39 2.12091 -0.00029 0.00000 -0.00462 -0.00489 2.11602 + A40 2.08499 0.00122 0.00000 0.00235 0.00207 2.08706 + A41 2.04948 -0.00046 0.00000 -0.00282 -0.00285 2.04663 + A42 2.12108 -0.00007 0.00000 -0.00132 -0.00135 2.11973 + A43 2.11241 0.00053 0.00000 0.00390 0.00389 2.11630 + A44 2.09346 -0.00011 0.00000 -0.00090 -0.00090 2.09256 + A45 2.09317 -0.00012 0.00000 -0.00056 -0.00056 2.09262 + A46 2.09654 0.00022 0.00000 0.00147 0.00147 2.09800 + A47 2.08159 -0.00021 0.00000 -0.00183 -0.00182 2.07977 + A48 2.08348 0.00009 0.00000 0.00115 0.00114 2.08462 + A49 2.11809 0.00012 0.00000 0.00071 0.00070 2.11879 + A50 2.07577 -0.00030 0.00000 -0.00188 -0.00187 2.07390 + A51 2.08986 0.00008 0.00000 -0.00013 -0.00015 2.08971 + A52 2.11748 0.00023 0.00000 0.00209 0.00207 2.11956 + A53 2.09367 0.00005 0.00000 -0.00013 -0.00013 2.09354 + A54 2.08703 0.00000 0.00000 0.00089 0.00088 2.08791 + A55 2.10247 -0.00005 0.00000 -0.00074 -0.00074 2.10174 + A56 2.09639 0.00013 0.00000 0.00055 0.00055 2.09694 + A57 2.08925 0.00006 0.00000 0.00036 0.00036 2.08961 + A58 2.09754 -0.00019 0.00000 -0.00091 -0.00091 2.09663 + A59 1.91954 0.00038 0.00000 0.00174 0.00174 1.92127 + A60 1.94446 0.00016 0.00000 0.00013 0.00013 1.94459 + A61 1.94015 0.00003 0.00000 0.00226 0.00226 1.94241 + A62 1.87223 -0.00026 0.00000 -0.00244 -0.00244 1.86979 + A63 1.89142 -0.00022 0.00000 -0.00196 -0.00196 1.88946 + A64 1.89396 -0.00012 0.00000 0.00002 0.00002 1.89397 + A65 3.13220 -0.01154 0.00000 -0.01445 -0.01449 3.11771 + A66 3.12732 0.00644 0.00000 0.00170 0.00173 3.12905 + D1 0.24210 -0.00055 0.00000 -0.02513 -0.02515 0.21695 + D2 -3.09870 -0.00055 0.00000 -0.01140 -0.01142 -3.11011 + D3 -3.11374 -0.00018 0.00000 0.01600 0.01601 -3.09773 + D4 -0.17136 -0.00019 0.00000 0.02972 0.02975 -0.14161 + D5 -1.01458 0.00010 0.00000 -0.03662 -0.03662 -1.05120 + D6 1.05902 0.00012 0.00000 -0.03845 -0.03845 1.02057 + D7 -3.10938 0.00010 0.00000 -0.03677 -0.03677 3.13703 + D8 2.33892 -0.00026 0.00000 -0.07749 -0.07748 2.26144 + D9 -1.87067 -0.00024 0.00000 -0.07931 -0.07931 -1.94998 + D10 0.24412 -0.00026 0.00000 -0.07763 -0.07763 0.16648 + D11 3.04425 -0.00095 0.00000 0.04064 0.04068 3.08493 + D12 -0.44989 -0.00032 0.00000 -0.00865 -0.00870 -0.45858 + D13 0.09487 -0.00093 0.00000 0.02705 0.02709 0.12197 + D14 2.88392 -0.00029 0.00000 -0.02224 -0.02228 2.86164 + D15 2.63492 0.00117 0.00000 -0.06285 -0.06296 2.57196 + D16 0.55478 0.00048 0.00000 -0.07144 -0.07150 0.48328 + D17 -1.50746 0.00223 0.00000 -0.07644 -0.07649 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-0.00353 -0.00354 3.13994 + D89 -0.00346 0.00004 0.00000 0.00057 0.00057 -0.00288 + D90 -0.01098 0.00006 0.00000 0.00326 0.00327 -0.00771 + D91 3.12528 0.00010 0.00000 0.00737 0.00737 3.13265 + Item Value Threshold Converged? + Maximum Force 0.027861 0.000450 NO + RMS Force 0.003124 0.000300 NO + Maximum Displacement 0.344791 0.001800 NO + RMS Displacement 0.074011 0.001200 NO + Predicted change in Energy=-1.683300D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.303640 2.324913 1.155022 + 2 6 0 0.481811 2.602152 0.461789 + 3 6 0 1.470779 1.696403 0.180357 + 4 7 0 1.417225 0.406810 0.513205 + 5 6 0 2.472076 -0.541565 0.128083 + 6 6 0 2.493727 -1.532276 1.293168 + 7 6 0 1.028630 -1.567708 1.720899 + 8 6 0 0.631536 -0.101205 1.652549 + 9 1 0 -0.435634 0.057518 1.510558 + 10 1 0 3.416343 -0.007706 0.022125 + 11 6 0 2.250597 -1.263311 -1.233065 + 12 1 0 2.890504 -2.494587 0.984805 + 13 1 0 3.108462 -1.136761 2.103042 + 14 1 0 0.871920 -1.988310 2.711235 + 15 1 0 0.443131 -2.144138 1.001168 + 16 1 0 0.942437 0.437953 2.551779 + 17 8 0 3.048704 -2.156268 -1.484856 + 18 8 0 1.318582 -0.857319 -2.000984 + 19 1 0 0.291580 -0.116604 -1.585740 + 20 8 0 -0.434274 1.778310 -1.248289 + 21 7 0 -0.581517 0.550747 -1.219609 + 22 1 0 -4.373895 0.816383 1.318206 + 23 1 0 -2.961894 -3.050575 0.130927 + 24 1 0 -4.601069 -1.642681 1.336142 + 25 6 0 -1.686838 0.001791 -0.555071 + 26 6 0 -3.780693 -1.180756 0.803590 + 27 6 0 -1.806207 -1.388221 -0.553892 + 28 6 0 -2.607050 0.807147 0.113446 + 29 6 0 -3.653038 0.203754 0.793594 + 30 6 0 -2.859102 -1.973870 0.126216 + 31 1 0 -1.075399 -1.985718 -1.084829 + 32 1 0 -2.496634 1.882139 0.087981 + 33 1 0 2.277783 1.974007 -0.489392 + 34 6 0 0.552856 4.022866 0.026098 + 35 1 0 -0.373622 4.307278 -0.478639 + 36 1 0 0.674789 4.695587 0.877827 + 37 1 0 1.380702 4.184243 -0.663562 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083682 0.000000 + 3 C 2.119802 1.370271 0.000000 + 4 N 2.655640 2.386874 1.332931 0.000000 + 5 C 4.120182 3.735702 2.452310 1.469845 0.000000 + 6 C 4.766787 4.672526 3.564988 2.351012 1.529511 + 7 C 4.153030 4.390000 3.636369 2.346966 2.381925 + 8 C 2.647289 2.957781 2.470440 1.474276 2.430124 + 9 H 2.298893 2.901170 2.844256 2.133027 3.274892 + 10 H 4.534627 3.951727 2.591186 2.099871 1.089896 + 11 C 5.010233 4.576345 3.371317 2.556027 1.556500 + 12 H 5.784385 5.661457 4.497461 3.288018 2.173328 + 13 H 4.952209 4.855150 3.795464 2.787558 2.158637 + 14 H 4.733671 5.126845 4.510109 3.296255 3.365449 + 15 H 4.533626 4.776997 4.059501 2.773861 2.728944 + 16 H 2.657867 3.043681 2.736145 2.093365 3.028788 + 17 O 6.187742 5.746384 4.483955 3.636391 2.354004 + 18 O 4.766401 4.328207 3.361979 2.815830 2.441961 + 19 H 3.718477 3.408842 2.792240 2.438568 2.805770 + 20 O 2.468146 2.107676 2.382638 2.900332 3.965235 + 21 N 2.977206 2.857626 2.735753 2.649213 3.511958 + 22 H 4.343877 5.244074 6.019082 5.861130 7.080095 + 23 H 6.083664 6.627360 6.494985 5.592525 5.985246 + 24 H 5.851710 6.679729 7.025145 6.410733 7.259562 + 25 C 3.199149 3.535382 3.658293 3.307636 4.249529 + 26 C 4.950063 5.709305 6.020334 5.442705 6.321550 + 27 C 4.354935 4.710596 4.559897 3.840748 4.414252 + 28 C 2.948592 3.589492 4.174200 4.063849 5.255165 + 29 C 3.981007 4.791596 5.371923 5.082068 6.206080 + 30 C 5.105719 5.675763 5.676416 4.909620 5.520232 + 31 H 4.918749 5.085812 4.652067 3.806715 4.017625 + 32 H 2.478679 3.086954 3.972832 4.204248 5.528474 + 33 H 3.080743 2.127164 1.084842 2.049846 2.597523 + 34 C 2.211583 1.487717 2.505755 3.749702 4.952558 + 35 H 2.569731 2.126882 3.263857 4.405059 5.654855 + 36 H 2.579584 2.143081 3.180435 4.367810 5.587496 + 37 H 3.098607 2.139493 2.628624 3.956655 4.914373 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.526669 0.000000 + 8 C 2.375895 1.520850 0.000000 + 9 H 3.340039 2.197651 1.088213 0.000000 + 10 H 2.188855 3.319731 3.228340 4.130063 0.000000 + 11 C 2.552118 3.211193 3.506938 4.060529 2.123914 + 12 H 1.085616 2.206244 3.358139 4.225263 2.718058 + 13 H 1.090976 2.158113 2.722221 3.786550 2.387420 + 14 H 2.202076 1.087305 2.177101 2.708641 4.198595 + 15 H 2.159765 1.092288 2.152527 2.424664 3.789836 + 16 H 2.805781 2.172663 1.093602 1.768602 3.566227 + 17 O 2.900824 3.834574 4.461983 5.100388 2.649994 + 18 O 3.562018 3.800149 3.793684 4.030525 3.035690 + 19 H 3.891233 3.685486 3.256121 3.185314 3.515855 + 20 O 5.098253 4.706591 3.617097 3.251518 4.430696 + 21 N 4.484436 3.965729 3.185252 2.778196 4.223347 + 22 H 7.258173 5.918896 5.099813 4.015318 7.940200 + 23 H 5.780990 4.544358 4.891509 4.236226 7.067730 + 24 H 7.095786 5.643330 5.464103 4.502438 8.287261 + 25 C 4.821459 3.875194 3.202975 2.415665 5.135728 + 26 C 6.303301 4.911291 4.621031 3.636282 7.333762 + 27 C 4.682074 3.639119 3.530918 2.868900 5.432554 + 28 C 5.734333 4.630552 3.698970 2.688664 6.078947 + 29 C 6.406723 5.090774 4.380454 3.299562 7.114495 + 30 C 5.496323 4.221663 4.245129 3.451976 6.577070 + 31 H 4.312672 3.531824 3.736075 3.364543 5.031265 + 32 H 6.165583 5.195705 4.020817 3.098498 6.207991 + 33 H 3.939312 4.357696 3.406545 3.877546 2.342041 + 34 C 6.019307 5.861162 4.433903 4.347956 4.944197 + 35 H 6.742506 6.428043 4.998703 4.692677 5.764867 + 36 H 6.501332 6.329678 4.859143 4.810932 5.510835 + 37 H 6.143795 6.236549 4.928558 5.005571 4.710249 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.616193 0.000000 + 13 H 3.446963 1.772471 0.000000 + 14 H 4.240740 2.703989 2.469242 0.000000 + 15 H 3.005759 2.472391 3.054984 1.769880 0.000000 + 16 H 4.350934 3.853591 2.715282 2.432519 3.053014 + 17 O 1.223824 2.497741 3.730412 4.730092 3.601315 + 18 O 1.274041 3.750536 4.486066 4.866586 3.381602 + 19 H 2.297186 4.360839 4.752122 4.722719 3.290282 + 20 O 4.057120 5.856493 5.681553 5.618844 4.606028 + 21 N 3.363311 5.117463 5.244392 4.900085 3.639253 + 22 H 7.397162 7.990318 7.772800 6.109453 5.662945 + 23 H 5.676694 5.940437 6.663419 4.741786 3.629483 + 24 H 7.327351 7.548036 7.764082 5.653667 5.080120 + 25 C 4.190889 5.436467 5.599711 4.601793 3.400538 + 26 C 6.366415 6.801754 7.010776 5.092943 4.336800 + 27 C 4.115159 5.064654 5.592540 4.265387 2.837101 + 28 C 5.449461 6.471771 6.356442 5.163945 4.336097 + 29 C 6.411905 7.080646 7.016375 5.381240 4.725916 + 30 C 5.334938 5.836633 6.341957 4.539060 3.420420 + 31 H 3.406772 4.502301 5.328034 4.266399 2.585036 + 32 H 5.845957 6.998663 6.677674 5.762725 5.068238 + 33 H 3.321749 4.745211 4.133718 5.283978 4.748351 + 34 C 5.693108 6.990058 6.120994 6.591358 6.244577 + 35 H 6.203801 7.685152 6.958991 7.166667 6.669160 + 36 H 6.515174 7.524589 6.437406 6.933594 6.844758 + 37 H 5.545890 7.042968 6.241181 7.053264 6.610505 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.240302 0.000000 + 18 O 4.748354 2.224180 0.000000 + 19 H 4.224952 3.431055 1.332599 0.000000 + 20 O 4.258217 5.260038 3.253551 2.057046 0.000000 + 21 N 4.069217 4.536164 2.490697 1.158321 1.236694 + 22 H 5.470676 8.472826 6.798721 5.574050 4.799251 + 23 H 5.768375 6.287911 5.260979 4.705340 5.622209 + 24 H 6.044607 8.169506 6.840722 5.899519 5.978682 + 25 C 4.093390 5.286499 3.444021 2.233928 2.281554 + 26 C 5.290023 7.268375 5.828624 4.839910 4.915770 + 27 C 4.531572 5.002674 3.484285 2.661283 3.520128 + 28 C 4.322110 6.582093 4.759396 3.484624 2.741977 + 29 C 4.925896 7.461526 5.801082 4.617777 4.124191 + 30 C 5.113897 6.126254 4.819202 4.038196 4.674174 + 31 H 4.813602 4.146966 2.800673 2.369204 3.821736 + 32 H 4.470255 7.037991 5.140455 3.817126 2.459618 + 33 H 3.659418 4.317921 3.349833 3.085067 2.823026 + 34 C 4.402550 6.833296 5.339626 4.449888 2.763426 + 35 H 5.087940 7.382562 5.643948 4.608569 2.644186 + 36 H 4.582706 7.626641 6.287828 5.419704 3.776360 + 37 H 4.956328 6.607484 5.216311 4.531434 3.069945 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570909 0.000000 + 23 H 4.523237 4.284478 0.000000 + 24 H 5.244025 2.469601 2.474188 0.000000 + 25 C 1.401677 3.375353 3.378357 3.843659 0.000000 + 26 C 4.162472 2.145992 2.149217 1.081667 2.761993 + 27 C 2.388021 3.867565 2.137291 3.383524 1.395128 + 28 C 2.438353 2.138521 3.874047 3.387145 1.393666 + 29 C 3.688853 1.081743 3.392266 2.145331 2.392829 + 30 C 3.656820 3.391306 1.081611 2.146638 2.396161 + 31 H 2.587614 4.950397 2.484119 4.290586 2.145855 + 32 H 2.673961 2.484633 4.954794 4.290794 2.145925 + 33 H 3.276351 6.989444 7.285975 7.983208 4.428563 + 34 C 3.859300 6.018634 7.899243 7.770302 4.639293 + 35 H 3.834551 5.605104 7.823601 7.521088 4.501955 + 36 H 4.812196 6.382113 8.589898 8.259442 5.446301 + 37 H 4.166748 6.955953 8.475374 8.586819 5.187917 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405077 0.000000 + 28 C 2.409459 2.430294 0.000000 + 29 C 1.390418 2.785837 1.385920 0.000000 + 30 C 1.391832 1.383517 2.792444 2.412006 0.000000 + 31 H 3.395985 1.083041 3.403221 3.868654 2.156007 + 32 H 3.397386 3.403520 1.080948 2.156882 3.873196 + 33 H 6.951940 5.290341 5.058317 6.320956 6.507864 + 34 C 6.816291 5.931394 4.509267 5.732732 6.900168 + 35 H 6.585648 5.873387 4.194006 5.404818 6.782056 + 36 H 7.374838 6.724424 5.145359 6.238088 7.585180 + 37 H 7.587869 6.420341 5.283057 6.580740 7.518115 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284357 0.000000 + 33 H 5.222815 4.810078 0.000000 + 34 C 6.323643 3.726383 2.727439 0.000000 + 35 H 6.360956 3.272543 3.531886 1.092709 0.000000 + 36 H 7.180182 4.312455 3.441783 1.092182 1.757826 + 37 H 6.654196 4.571459 2.391701 1.089496 1.768329 + 36 37 + 36 H 0.000000 + 37 H 1.770781 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.691979 2.235293 1.166344 + 2 6 0 0.126953 2.605784 0.560990 + 3 6 0 1.223044 1.807289 0.364433 + 4 7 0 1.263897 0.509758 0.666840 + 5 6 0 2.439644 -0.321945 0.373015 + 6 6 0 2.443522 -1.338004 1.516261 + 7 6 0 0.953989 -1.525737 1.793326 + 8 6 0 0.423407 -0.102776 1.711766 + 9 1 0 -0.634963 -0.043307 1.465751 + 10 1 0 3.332710 0.302800 0.372498 + 11 6 0 2.425484 -1.023503 -1.016340 + 12 1 0 2.961403 -2.248856 1.232164 + 13 1 0 2.933534 -0.907986 2.391019 + 14 1 0 0.742460 -1.986797 2.755048 + 15 1 0 0.501815 -2.135465 1.007919 + 16 1 0 0.589616 0.438526 2.647358 + 17 8 0 3.328392 -1.828409 -1.202431 + 18 8 0 1.538390 -0.687635 -1.866892 + 19 1 0 0.407654 -0.060719 -1.544045 + 20 8 0 -0.530604 1.745684 -1.247364 + 21 7 0 -0.558623 0.509336 -1.255854 + 22 1 0 -4.590466 0.339193 0.890888 + 23 1 0 -2.695158 -3.339926 -0.217553 + 24 1 0 -4.575573 -2.129868 0.841409 + 25 6 0 -1.664781 -0.161411 -0.716213 + 26 6 0 -3.756051 -1.576729 0.402748 + 27 6 0 -1.646524 -1.555956 -0.752181 + 28 6 0 -2.721099 0.533032 -0.129488 + 29 6 0 -3.764692 -0.186618 0.430682 + 30 6 0 -2.698697 -2.258613 -0.192428 + 31 1 0 -0.811760 -2.065579 -1.217402 + 32 1 0 -2.714872 1.613950 -0.124269 + 33 1 0 2.060966 2.179559 -0.215380 + 34 6 0 0.100680 4.038316 0.160414 + 35 1 0 -0.794942 4.246429 -0.429979 + 36 1 0 0.071322 4.695700 1.032107 + 37 1 0 0.972626 4.297494 -0.439202 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4900447 0.3434755 0.2667250 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1538.4816932299 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1538.4789952248 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1538.4717403352 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45958 LenP2D= 93977. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.04D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999967 0.006451 0.004796 -0.001233 Ang= 0.93 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 19891875. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.12D-14 for 670. + Iteration 1 A*A^-1 deviation from orthogonality is 5.61D-15 for 1994 670. + Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 670. + Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2114 1722. + Error on total polarization charges = 0.04394 + SCF Done: E(RM062X) = -879.404680840 A.U. after 13 cycles + NFock= 13 Conv=0.87D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.55 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45958 LenP2D= 93977. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000529887 0.000319103 0.000697032 + 2 6 -0.001699595 0.000394164 0.000542978 + 3 6 0.005096650 -0.001976874 0.002300866 + 4 7 -0.000326466 0.002879371 0.000480478 + 5 6 -0.000673041 -0.002399598 -0.000787445 + 6 6 0.000224311 0.000026262 0.000205746 + 7 6 0.000179820 0.000168502 -0.000243061 + 8 6 0.000115632 0.000371730 0.000964624 + 9 1 0.000625496 -0.000324582 0.000379062 + 10 1 -0.000266825 0.000345395 -0.000201470 + 11 6 0.001417422 0.001776619 0.000558068 + 12 1 -0.000008592 0.000092209 -0.000147249 + 13 1 0.000092330 -0.000171633 0.000034039 + 14 1 0.000002105 0.000105355 0.000030657 + 15 1 -0.000011589 -0.000189472 0.000192804 + 16 1 -0.000073105 -0.000037955 -0.000098370 + 17 8 -0.000269176 -0.000355521 -0.000372746 + 18 8 -0.000105778 -0.000950415 0.000517954 + 19 1 0.000551233 0.000926849 -0.000204871 + 20 8 -0.001574605 0.006294379 -0.002793519 + 21 7 -0.003098713 -0.006982758 -0.001271997 + 22 1 -0.000068650 0.000011567 -0.000028177 + 23 1 -0.000022124 -0.000029398 0.000015297 + 24 1 0.000001677 0.000005195 0.000004656 + 25 6 0.000726970 0.000524572 -0.000470941 + 26 6 -0.000274332 0.000146155 0.000179518 + 27 6 -0.000412970 -0.000000249 0.000208730 + 28 6 -0.000346615 -0.000213447 -0.000465825 + 29 6 -0.000136526 -0.000269820 0.000142137 + 30 6 0.000084013 0.000115431 -0.000149080 + 31 1 -0.000083491 -0.000016252 -0.000082862 + 32 1 -0.000214290 0.000021935 -0.000113847 + 33 1 -0.000197267 -0.000026197 -0.000090067 + 34 6 0.000190174 0.000006987 -0.000010090 + 35 1 -0.000051612 -0.000271653 0.000045936 + 36 1 0.000023615 -0.000231800 0.000008173 + 37 1 0.000054029 -0.000084155 0.000022863 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006982758 RMS 0.001264481 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.037350000 RMS 0.004226730 + Search for a saddle point. + Step number 30 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 8 9 10 12 13 + 14 15 16 17 18 + 19 20 21 22 23 + 24 25 26 27 28 + 29 30 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.20768 -0.00204 0.00139 0.00279 0.00325 + Eigenvalues --- 0.01181 0.01478 0.01614 0.01683 0.01810 + Eigenvalues --- 0.01876 0.01893 0.02096 0.02183 0.02346 + Eigenvalues --- 0.02378 0.02424 0.02604 0.02706 0.02865 + Eigenvalues --- 0.02889 0.03242 0.03484 0.03921 0.04021 + Eigenvalues --- 0.04113 0.04270 0.04415 0.04565 0.05198 + Eigenvalues --- 0.05500 0.05556 0.05602 0.05809 0.05924 + Eigenvalues --- 0.06246 0.06736 0.07150 0.07393 0.08894 + Eigenvalues --- 0.09330 0.09930 0.10439 0.10736 0.10801 + Eigenvalues --- 0.11256 0.11564 0.12040 0.12055 0.12315 + Eigenvalues --- 0.13280 0.14253 0.14545 0.14766 0.16011 + Eigenvalues --- 0.17100 0.17861 0.18510 0.18829 0.19004 + Eigenvalues --- 0.20453 0.21404 0.21793 0.22352 0.23248 + Eigenvalues --- 0.24285 0.24625 0.26842 0.27432 0.27471 + Eigenvalues --- 0.29767 0.30552 0.31656 0.32024 0.32466 + Eigenvalues --- 0.32614 0.32888 0.33078 0.33261 0.33365 + Eigenvalues --- 0.33527 0.33783 0.34132 0.34269 0.35204 + Eigenvalues --- 0.35405 0.35539 0.35576 0.35735 0.35778 + Eigenvalues --- 0.35818 0.36573 0.38926 0.41064 0.42209 + Eigenvalues --- 0.44307 0.45321 0.46502 0.50651 0.51957 + Eigenvalues --- 0.53610 0.60072 0.78564 1.11669 2.41066 + Eigenvectors required to have negative eigenvalues: + R21 R23 D62 R22 D11 + 1 0.36191 0.36187 -0.30193 -0.25901 -0.23203 + R4 R2 D10 D8 D9 + 1 -0.22712 0.22371 0.16639 0.16386 0.16106 + RFO step: Lambda0=1.016144245D-03 Lambda=-2.59473201D-03. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.947 + Iteration 1 RMS(Cart)= 0.04237617 RMS(Int)= 0.00056121 + Iteration 2 RMS(Cart)= 0.00247057 RMS(Int)= 0.00003800 + Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00003799 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003799 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04786 -0.00002 0.00000 -0.00065 -0.00065 2.04721 + R2 2.58944 0.00106 0.00000 0.01823 0.01823 2.60767 + R3 2.81138 -0.00056 0.00000 -0.00048 -0.00048 2.81090 + R4 2.51887 -0.00246 0.00000 -0.01482 -0.01482 2.50405 + R5 2.05005 -0.00010 0.00000 -0.00036 -0.00036 2.04969 + R6 2.77760 -0.00084 0.00000 0.00355 0.00356 2.78116 + R7 2.78598 0.00035 0.00000 0.00239 0.00241 2.78839 + R8 2.89036 0.00076 0.00000 -0.00271 -0.00272 2.88763 + R9 2.05960 -0.00004 0.00000 0.00026 0.00026 2.05987 + R10 2.94136 0.00383 0.00000 0.00101 0.00101 2.94237 + R11 2.88499 -0.00095 0.00000 0.00067 0.00065 2.88564 + R12 2.05152 -0.00005 0.00000 -0.00022 -0.00022 2.05129 + R13 2.06164 0.00002 0.00000 -0.00005 -0.00005 2.06160 + R14 2.87399 0.00010 0.00000 0.00017 0.00017 2.87416 + R15 2.05471 -0.00001 0.00000 -0.00022 -0.00022 2.05449 + R16 2.06413 -0.00002 0.00000 0.00010 0.00010 2.06422 + R17 2.05642 -0.00071 0.00000 -0.00054 -0.00054 2.05588 + R18 2.06661 -0.00012 0.00000 -0.00097 -0.00097 2.06564 + R19 2.31269 0.00016 0.00000 0.00236 0.00236 2.31506 + R20 2.40759 0.00615 0.00000 -0.00601 -0.00601 2.40158 + R21 2.51825 0.00247 0.00000 0.06636 0.06636 2.58461 + R22 2.18891 0.00232 0.00000 -0.03259 -0.03259 2.15632 + R23 2.33701 0.00612 0.00000 0.02411 0.02411 2.36113 + R24 2.64879 0.00013 0.00000 -0.00752 -0.00752 2.64127 + R25 2.04420 0.00004 0.00000 0.00024 0.00024 2.04444 + R26 2.04395 0.00003 0.00000 0.00023 0.00023 2.04418 + R27 2.04405 0.00000 0.00000 -0.00011 -0.00011 2.04395 + R28 2.63641 0.00016 0.00000 0.00254 0.00254 2.63895 + R29 2.63365 0.00032 0.00000 0.00153 0.00153 2.63518 + R30 2.62751 -0.00030 0.00000 -0.00119 -0.00119 2.62632 + R31 2.63018 0.00006 0.00000 0.00069 0.00069 2.63087 + R32 2.61447 0.00009 0.00000 -0.00054 -0.00054 2.61392 + R33 2.04665 -0.00001 0.00000 0.00014 0.00014 2.04679 + R34 2.61901 0.00032 0.00000 0.00111 0.00111 2.62012 + R35 2.04270 -0.00000 0.00000 0.00003 0.00003 2.04272 + R36 2.06492 -0.00004 0.00000 0.00026 0.00026 2.06518 + R37 2.06393 -0.00014 0.00000 -0.00114 -0.00114 2.06278 + R38 2.05885 0.00001 0.00000 -0.00032 -0.00032 2.05853 + A1 2.07761 0.00015 0.00000 -0.00162 -0.00188 2.07573 + A2 2.05586 0.00010 0.00000 0.00112 0.00085 2.05671 + A3 2.13722 -0.00030 0.00000 -0.00571 -0.00597 2.13124 + A4 2.16425 -0.00134 0.00000 -0.00411 -0.00415 2.16010 + A5 2.08810 0.00075 0.00000 -0.00244 -0.00247 2.08563 + A6 2.01709 0.00061 0.00000 0.00430 0.00426 2.02135 + A7 2.12937 -0.00158 0.00000 -0.00051 -0.00060 2.12878 + A8 2.15050 0.00043 0.00000 0.00942 0.00938 2.15988 + A9 1.94187 0.00079 0.00000 -0.00254 -0.00258 1.93929 + A10 1.80133 -0.00219 0.00000 0.00112 0.00115 1.80248 + A11 1.90837 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-0.00004 0.00000 0.00067 0.00067 1.95212 + A30 1.89027 0.00007 0.00000 -0.00441 -0.00442 1.88585 + A31 1.98511 0.00012 0.00000 0.00097 0.00095 1.98606 + A32 1.94358 -0.00043 0.00000 0.00078 0.00078 1.94437 + A33 1.89038 0.00001 0.00000 0.00318 0.00318 1.89356 + A34 2.01027 -0.01372 0.00000 0.00041 0.00039 2.01066 + A35 2.07536 0.02846 0.00000 -0.00407 -0.00408 2.07127 + A36 2.19638 -0.01474 0.00000 0.00415 0.00413 2.20051 + A37 2.15687 0.03735 0.00000 0.03650 0.03650 2.19337 + A38 2.06554 0.00134 0.00000 -0.01569 -0.01577 2.04977 + A39 2.11602 0.00024 0.00000 0.00959 0.00950 2.12553 + A40 2.08706 -0.00155 0.00000 0.00201 0.00192 2.08898 + A41 2.04663 0.00041 0.00000 0.00374 0.00373 2.05036 + A42 2.11973 0.00024 0.00000 0.00155 0.00155 2.12128 + A43 2.11630 -0.00063 0.00000 -0.00512 -0.00512 2.11118 + A44 2.09256 0.00011 0.00000 0.00158 0.00158 2.09413 + A45 2.09262 0.00011 0.00000 0.00126 0.00126 2.09387 + A46 2.09800 -0.00022 0.00000 -0.00284 -0.00284 2.09517 + A47 2.07977 0.00026 0.00000 0.00221 0.00221 2.08198 + A48 2.08462 -0.00010 0.00000 -0.00091 -0.00091 2.08371 + A49 2.11879 -0.00016 0.00000 -0.00130 -0.00130 2.11749 + A50 2.07390 0.00034 0.00000 0.00249 0.00249 2.07639 + A51 2.08971 -0.00005 0.00000 0.00017 0.00016 2.08987 + A52 2.11956 -0.00029 0.00000 -0.00268 -0.00268 2.11688 + A53 2.09354 -0.00005 0.00000 0.00003 0.00003 2.09357 + A54 2.08791 -0.00001 0.00000 -0.00147 -0.00147 2.08644 + A55 2.10174 0.00006 0.00000 0.00143 0.00143 2.10317 + A56 2.09694 -0.00012 0.00000 -0.00047 -0.00047 2.09647 + A57 2.08961 -0.00007 0.00000 -0.00134 -0.00134 2.08827 + A58 2.09663 0.00019 0.00000 0.00181 0.00181 2.09844 + A59 1.92127 -0.00034 0.00000 -0.00478 -0.00478 1.91649 + A60 1.94459 -0.00018 0.00000 -0.00048 -0.00048 1.94411 + A61 1.94241 -0.00002 0.00000 0.00095 0.00095 1.94336 + A62 1.86979 0.00025 0.00000 0.00250 0.00250 1.87229 + A63 1.88946 0.00019 0.00000 0.00005 0.00005 1.88952 + A64 1.89397 0.00013 0.00000 0.00190 0.00190 1.89588 + A65 3.11771 0.01712 0.00000 -0.00820 -0.00821 3.10951 + A66 3.12905 -0.00771 0.00000 0.01318 0.01319 3.14224 + D1 0.21695 0.00050 0.00000 0.03121 0.03117 0.24812 + D2 -3.11011 0.00070 0.00000 0.01655 0.01653 -3.09358 + D3 -3.09773 0.00018 0.00000 -0.01131 -0.01129 -3.10903 + D4 -0.14161 0.00037 0.00000 -0.02597 -0.02593 -0.16754 + D5 -1.05120 -0.00015 0.00000 -0.08924 -0.08924 -1.14044 + D6 1.02057 -0.00018 0.00000 -0.08952 -0.08952 0.93104 + D7 3.13703 -0.00016 0.00000 -0.08676 -0.08676 3.05027 + D8 2.26144 0.00016 0.00000 -0.04698 -0.04697 2.21447 + D9 -1.94998 0.00014 0.00000 -0.04726 -0.04725 -1.99723 + D10 0.16648 0.00016 0.00000 -0.04450 -0.04450 0.12199 + D11 3.08493 0.00147 0.00000 -0.03172 -0.03176 3.05317 + D12 -0.45858 0.00052 0.00000 -0.01228 -0.01227 -0.47085 + D13 0.12197 0.00126 0.00000 -0.01699 -0.01700 0.10496 + D14 2.86164 0.00031 0.00000 0.00245 0.00249 2.86413 + D15 2.57196 -0.00157 0.00000 0.01452 0.01446 2.58642 + D16 0.48328 -0.00078 0.00000 0.00732 0.00730 0.49058 + D17 -1.58395 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0.00000 0.00451 0.00451 2.72119 + D53 -1.42467 0.00054 0.00000 0.01005 0.01005 -1.41463 + D54 2.73411 -0.00032 0.00000 0.00956 0.00956 2.74367 + D55 -1.43173 -0.00012 0.00000 0.00976 0.00976 -1.42197 + D56 0.71010 -0.00034 0.00000 0.01530 0.01530 0.72540 + D57 -1.44048 0.00003 0.00000 0.00831 0.00831 -1.43217 + D58 0.67686 0.00022 0.00000 0.00851 0.00851 0.68537 + D59 2.81869 0.00000 0.00000 0.01405 0.01405 2.83274 + D60 -0.33835 -0.00300 0.00000 -0.06093 -0.06092 -0.39927 + D61 2.85813 -0.00273 0.00000 -0.07229 -0.07230 2.78582 + D62 1.55583 0.00759 0.00000 0.01425 0.01427 1.57010 + D63 -1.39487 -0.00304 0.00000 0.04823 0.04821 -1.34666 + D64 -0.18665 0.00037 0.00000 0.00752 0.00751 -0.17914 + D65 2.92056 0.00071 0.00000 0.01303 0.01303 2.93359 + D66 3.14050 0.00005 0.00000 0.03502 0.03502 -3.10767 + D67 -0.03548 0.00040 0.00000 0.04053 0.04054 0.00506 + D68 3.10627 0.00019 0.00000 0.00338 0.00338 3.10965 + D69 -0.03645 0.00016 0.00000 0.00189 0.00189 -0.03456 + D70 -0.00100 -0.00017 0.00000 -0.00225 -0.00225 -0.00325 + D71 3.13946 -0.00020 0.00000 -0.00374 -0.00374 3.13572 + D72 -3.10093 -0.00021 0.00000 -0.00386 -0.00386 -3.10479 + D73 0.04661 -0.00012 0.00000 0.00012 0.00013 0.04673 + D74 0.00490 0.00017 0.00000 0.00204 0.00203 0.00694 + D75 -3.13074 0.00026 0.00000 0.00602 0.00602 -3.12472 + D76 0.00011 -0.00005 0.00000 -0.00144 -0.00144 -0.00134 + D77 -3.14025 0.00002 0.00000 0.00020 0.00020 -3.14005 + D78 3.13739 -0.00012 0.00000 -0.00286 -0.00286 3.13453 + D79 -0.00297 -0.00005 0.00000 -0.00122 -0.00122 -0.00419 + D80 0.00051 0.00000 0.00000 0.00020 0.00020 0.00071 + D81 -3.13896 -0.00002 0.00000 -0.00041 -0.00041 -3.13937 + D82 -3.13677 0.00008 0.00000 0.00162 0.00162 -3.13515 + D83 0.00694 0.00005 0.00000 0.00100 0.00100 0.00795 + D84 3.13877 0.00003 0.00000 0.00009 0.00009 3.13886 + D85 -0.00493 0.00005 0.00000 0.00070 0.00071 -0.00423 + D86 -0.00167 0.00006 0.00000 0.00161 0.00161 -0.00006 + D87 3.13781 0.00009 0.00000 0.00222 0.00223 3.14004 + D88 3.13994 0.00001 0.00000 0.00134 0.00134 3.14128 + D89 -0.00288 -0.00006 0.00000 -0.00030 -0.00030 -0.00318 + D90 -0.00771 -0.00008 0.00000 -0.00270 -0.00270 -0.01041 + D91 3.13265 -0.00015 0.00000 -0.00434 -0.00433 3.12832 + Item Value Threshold Converged? + Maximum Force 0.037350 0.000450 NO + RMS Force 0.004227 0.000300 NO + Maximum Displacement 0.146206 0.001800 NO + RMS Displacement 0.043148 0.001200 NO + Predicted change in Energy=-6.565603D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.276945 2.318582 1.173238 + 2 6 0 0.490582 2.588229 0.457826 + 3 6 0 1.498640 1.685303 0.188161 + 4 7 0 1.454785 0.407203 0.535134 + 5 6 0 2.501615 -0.545825 0.132808 + 6 6 0 2.541133 -1.535483 1.296429 + 7 6 0 1.080154 -1.571596 1.739158 + 8 6 0 0.683594 -0.104283 1.684436 + 9 1 0 -0.384956 0.057196 1.559101 + 10 1 0 3.441057 -0.007955 0.005061 + 11 6 0 2.242005 -1.258355 -1.227069 + 12 1 0 2.931651 -2.496668 0.977174 + 13 1 0 3.167654 -1.144309 2.099316 + 14 1 0 0.928279 -1.999264 2.727090 + 15 1 0 0.489048 -2.141396 1.018651 + 16 1 0 1.012689 0.431497 2.578571 + 17 8 0 2.996973 -2.189203 -1.480750 + 18 8 0 1.321287 -0.814324 -1.982185 + 19 1 0 0.248293 -0.068820 -1.577769 + 20 8 0 -0.468754 1.811861 -1.222512 + 21 7 0 -0.624639 0.572175 -1.218377 + 22 1 0 -4.450358 0.810411 1.268427 + 23 1 0 -2.976942 -3.047629 0.130301 + 24 1 0 -4.649314 -1.651793 1.305896 + 25 6 0 -1.725911 0.015103 -0.562303 + 26 6 0 -3.827603 -1.183999 0.780689 + 27 6 0 -1.832691 -1.377235 -0.551122 + 28 6 0 -2.667083 0.812052 0.088567 + 29 6 0 -3.715046 0.201068 0.760035 + 30 6 0 -2.887159 -1.969677 0.120021 + 31 1 0 -1.090291 -1.971419 -1.069703 + 32 1 0 -2.574003 1.888447 0.054073 + 33 1 0 2.296264 1.962861 -0.492443 + 34 6 0 0.560346 4.006642 0.015357 + 35 1 0 -0.342576 4.265077 -0.543445 + 36 1 0 0.620289 4.686836 0.866992 + 37 1 0 1.421602 4.179111 -0.628950 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083338 0.000000 + 3 C 2.126999 1.379918 0.000000 + 4 N 2.656960 2.385904 1.325086 0.000000 + 5 C 4.124041 3.737938 2.446826 1.471727 0.000000 + 6 C 4.776040 4.681134 3.562094 2.352393 1.528070 + 7 C 4.158782 4.392442 3.631545 2.346416 2.377629 + 8 C 2.655981 2.965037 2.470984 1.475550 2.430577 + 9 H 2.296611 2.895773 2.842208 2.134400 3.275704 + 10 H 4.538827 3.956067 2.583337 2.097286 1.090035 + 11 C 4.990097 4.550007 3.349715 2.549345 1.557036 + 12 H 5.789660 5.664337 4.490540 3.287704 2.168795 + 13 H 4.971367 4.877810 3.800635 2.790658 2.160774 + 14 H 4.744556 5.136752 4.510821 3.297418 3.364248 + 15 H 4.527918 4.762759 4.043837 2.767994 2.716797 + 16 H 2.683134 3.069470 2.742670 2.090855 3.025528 + 17 O 6.171087 5.732707 4.476836 3.630903 2.355768 + 18 O 4.725054 4.268617 3.315116 2.801222 2.436896 + 19 H 3.680163 3.355929 2.785466 2.479229 2.868983 + 20 O 2.456252 2.084852 2.424181 2.960132 4.027241 + 21 N 2.981719 2.849183 2.779517 2.725072 3.584562 + 22 H 4.438583 5.313248 6.109255 5.964144 7.173488 + 23 H 6.097042 6.625247 6.514203 5.633823 6.022758 + 24 H 5.907545 6.716810 7.083988 6.487955 7.330422 + 25 C 3.227634 3.546052 3.708167 3.387468 4.320856 + 26 C 5.002933 5.742880 6.078886 5.522304 6.394217 + 27 C 4.364955 4.705367 4.585134 3.895083 4.466005 + 28 C 3.026368 3.641704 4.257433 4.165708 5.344270 + 29 C 4.058958 4.845325 5.450919 5.178824 6.292704 + 30 C 5.129488 5.683111 5.709532 4.967328 5.573724 + 31 H 4.908811 5.061906 4.653645 3.835460 4.047238 + 32 H 2.591143 3.169289 4.079910 4.319332 5.629722 + 33 H 3.085845 2.134147 1.084649 2.045501 2.593572 + 34 C 2.211627 1.487462 2.509755 3.745150 4.950483 + 35 H 2.596181 2.123328 3.252777 4.390562 5.629523 + 36 H 2.550969 2.142054 3.200236 4.372845 5.608847 + 37 H 3.097501 2.139810 2.625392 3.947592 4.906295 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527014 0.000000 + 8 C 2.376832 1.520941 0.000000 + 9 H 3.341799 2.198166 1.087927 0.000000 + 10 H 2.193363 3.320532 3.230044 4.130092 0.000000 + 11 C 2.556232 3.201019 3.498198 4.048993 2.125881 + 12 H 1.085497 2.205543 3.358196 4.226197 2.719962 + 13 H 1.090951 2.161006 2.724762 3.788995 2.398323 + 14 H 2.205262 1.087187 2.176683 2.705145 4.205806 + 15 H 2.157624 1.092340 2.151963 2.426886 3.780647 + 16 H 2.801614 2.172913 1.093089 1.769981 3.565536 + 17 O 2.889268 3.797821 4.440385 5.071928 2.676320 + 18 O 3.571751 3.805259 3.788788 4.026353 3.015427 + 19 H 3.958438 3.735282 3.291310 3.202630 3.564098 + 20 O 5.158410 4.755879 3.667405 3.289870 4.483892 + 21 N 4.559450 4.031016 3.255056 2.834966 4.285234 + 22 H 7.374615 6.040042 5.231366 4.144794 8.033695 + 23 H 5.839143 4.607290 4.947539 4.289499 7.102536 + 24 H 7.191394 5.746386 5.565787 4.601033 8.357540 + 25 C 4.905799 3.960851 3.296636 2.510038 5.198076 + 26 C 6.399244 5.015473 4.725828 3.741431 7.403925 + 27 C 4.750665 3.710502 3.598585 2.933696 5.476923 + 28 C 5.839124 4.737934 3.822761 2.817868 6.163502 + 29 C 6.514837 5.205282 4.505085 3.427638 7.198853 + 30 C 5.571248 4.303445 4.321731 3.527064 6.626302 + 31 H 4.356129 3.572169 3.770696 3.394612 5.054050 + 32 H 6.279439 5.307002 4.152228 3.226533 6.307114 + 33 H 3.936806 4.353316 3.407726 3.876769 2.332847 + 34 C 6.023273 5.861607 4.438550 4.344522 4.941214 + 35 H 6.734049 6.426601 5.010768 4.704122 5.733720 + 36 H 6.526202 6.335624 4.860766 4.787808 5.544432 + 37 H 6.133272 6.228576 4.923807 5.004139 4.691662 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.620633 0.000000 + 13 H 3.454659 1.773070 0.000000 + 14 H 4.232044 2.706126 2.477872 0.000000 + 15 H 2.982596 2.468653 3.055642 1.769714 0.000000 + 16 H 4.341626 3.849810 2.712328 2.436757 3.054068 + 17 O 1.225075 2.477942 3.733338 4.692706 3.541043 + 18 O 1.270860 3.765814 4.491838 4.871941 3.385079 + 19 H 2.347950 4.429739 4.816668 4.766635 3.330905 + 20 O 4.095664 5.913104 5.744296 5.663544 4.644183 + 21 N 3.401259 5.185117 5.323052 4.958887 3.688910 + 22 H 7.436062 8.094174 7.908566 6.241130 5.759625 + 23 H 5.681669 5.994349 6.727237 4.805532 3.691004 + 24 H 7.352617 7.634979 7.873503 5.766288 5.169621 + 25 C 4.219949 5.511068 5.689941 4.682148 3.472167 + 26 C 6.393494 6.888340 7.118565 5.203033 4.427946 + 27 C 4.132092 5.127160 5.664143 4.330883 2.904927 + 28 C 5.487862 6.563770 6.474150 5.271805 4.421433 + 29 C 6.447089 7.176594 7.139696 5.501930 4.819587 + 30 C 5.350603 5.905165 6.423363 4.621174 3.497970 + 31 H 3.411366 4.543304 5.371861 4.300121 2.623819 + 32 H 5.893863 7.098843 6.807881 5.875823 5.152895 + 33 H 3.304369 4.738237 4.138966 5.285377 4.732268 + 34 C 5.664962 6.988649 6.137852 6.599983 6.229771 + 35 H 6.136425 7.665119 6.969029 7.180073 6.646400 + 36 H 6.508484 7.547004 6.481507 6.946852 6.831177 + 37 H 5.531442 7.030356 6.231447 7.048311 6.597958 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.223365 0.000000 + 18 O 4.737911 2.224781 0.000000 + 19 H 4.255559 3.472848 1.367715 0.000000 + 20 O 4.306775 5.299666 3.267751 2.043850 0.000000 + 21 N 4.137324 4.561811 2.508468 1.141073 1.249455 + 22 H 5.630714 8.486365 6.820419 5.563380 4.802171 + 23 H 5.832282 6.246602 5.284413 4.710940 5.633450 + 24 H 6.165881 8.155974 6.867379 5.899821 5.988892 + 25 C 4.187889 5.292272 3.462575 2.221643 2.290123 + 26 C 5.410235 7.259434 5.855015 4.839306 4.926445 + 27 C 4.600291 4.984892 3.508900 2.663916 3.532906 + 28 C 4.459335 6.599380 4.779143 3.471603 2.747944 + 29 C 5.070666 7.468983 5.823696 4.609363 4.130806 + 30 C 5.197973 6.101939 4.844081 4.040645 4.685201 + 31 H 4.848344 4.113650 2.826163 2.381139 3.837039 + 32 H 4.621705 7.072389 5.159903 3.802520 2.463251 + 33 H 3.663846 4.325202 3.298889 3.082181 2.863761 + 34 C 4.422255 6.823781 5.273606 4.386891 2.721843 + 35 H 5.126409 7.327268 5.535226 4.494621 2.548592 + 36 H 4.603410 7.644634 6.234739 5.360177 3.717193 + 37 H 4.949749 6.615344 5.174524 4.507974 3.087011 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569144 0.000000 + 23 H 4.522748 4.283778 0.000000 + 24 H 5.245569 2.470513 2.475320 0.000000 + 25 C 1.397699 3.377381 3.380104 3.849025 0.000000 + 26 C 4.164060 2.145550 2.149359 1.081611 2.767414 + 27 C 2.388477 3.866360 2.136320 3.384858 1.396471 + 28 C 2.436641 2.138257 3.872324 3.388460 1.394477 + 29 C 3.688150 1.081871 3.390486 2.145673 2.395792 + 30 C 3.656681 3.389884 1.081734 2.147682 2.398627 + 31 H 2.590137 4.949291 2.481469 4.290953 2.146564 + 32 H 2.674270 2.481437 4.953082 4.290371 2.146765 + 33 H 3.315518 7.067229 7.300653 8.033729 4.469512 + 34 C 3.836906 6.073980 7.892298 7.798970 4.636060 + 35 H 3.764653 5.664933 7.801890 7.548338 4.469481 + 36 H 4.777975 6.395255 8.561819 8.254670 5.419653 + 37 H 4.188617 7.030512 8.494082 8.637077 5.220177 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.406395 0.000000 + 28 C 2.410407 2.428661 0.000000 + 29 C 1.389786 2.784499 1.386505 0.000000 + 30 C 1.392195 1.383229 2.790598 2.409802 0.000000 + 31 H 3.396595 1.083115 3.402290 3.867425 2.155036 + 32 H 3.396971 3.403012 1.080963 2.155832 3.871374 + 33 H 7.001810 5.311116 5.128036 6.388151 6.535124 + 34 C 6.839780 5.918924 4.541703 5.771994 6.900191 + 35 H 6.602361 5.835768 4.210244 5.439557 6.766627 + 36 H 7.365996 6.693364 5.140692 6.239286 7.561040 + 37 H 7.635718 6.439679 5.345022 6.643739 7.545460 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285189 0.000000 + 33 H 5.223078 4.901400 0.000000 + 34 C 6.295965 3.783172 2.729160 0.000000 + 35 H 6.303167 3.314311 3.502325 1.092849 0.000000 + 36 H 7.142075 4.323808 3.475198 1.091577 1.759070 + 37 H 6.658295 4.656020 2.386511 1.089330 1.768340 + 36 37 + 36 H 0.000000 + 37 H 1.771364 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.636563 2.225230 1.206094 + 2 6 0 0.157908 2.588421 0.565370 + 3 6 0 1.266800 1.793005 0.360806 + 4 7 0 1.317401 0.505927 0.671813 + 5 6 0 2.480506 -0.331452 0.337202 + 6 6 0 2.518754 -1.349940 1.475718 + 7 6 0 1.036477 -1.536925 1.791414 + 8 6 0 0.506729 -0.112202 1.738572 + 9 1 0 -0.558394 -0.047560 1.526627 + 10 1 0 3.371282 0.295860 0.302954 + 11 6 0 2.403570 -1.021094 -1.056655 + 12 1 0 3.024758 -2.259569 1.167760 + 13 1 0 3.036449 -0.927813 2.338258 + 14 1 0 0.845400 -2.008462 2.752204 + 15 1 0 0.564268 -2.136129 1.009633 + 16 1 0 0.707979 0.423033 2.670165 + 17 8 0 3.262770 -1.868512 -1.267526 + 18 8 0 1.509907 -0.641206 -1.876494 + 19 1 0 0.340604 -0.012848 -1.547041 + 20 8 0 -0.580563 1.780023 -1.208824 + 21 7 0 -0.616499 0.531697 -1.247921 + 22 1 0 -4.639441 0.330564 0.909059 + 23 1 0 -2.713549 -3.333957 -0.192296 + 24 1 0 -4.603465 -2.139378 0.869970 + 25 6 0 -1.709538 -0.146857 -0.701667 + 26 6 0 -3.789961 -1.580050 0.428103 + 27 6 0 -1.682688 -1.542713 -0.733251 + 28 6 0 -2.773349 0.537119 -0.114258 + 29 6 0 -3.809600 -0.190585 0.450568 + 30 6 0 -2.727146 -2.252563 -0.168854 + 31 1 0 -0.846432 -2.047786 -1.200921 + 32 1 0 -2.781528 1.618050 -0.114693 + 33 1 0 2.087495 2.165768 -0.242494 + 34 6 0 0.127411 4.020617 0.164836 + 35 1 0 -0.746972 4.211180 -0.462428 + 36 1 0 0.051313 4.675716 1.034661 + 37 1 0 1.018323 4.293602 -0.399428 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4894331 0.3376344 0.2634156 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.6565412202 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.6538419662 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.6465279235 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45874 LenP2D= 93695. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.19D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999961 -0.003011 -0.008202 0.001558 Ang= -1.02 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20155392. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 735. + Iteration 1 A*A^-1 deviation from orthogonality is 5.52D-15 for 1273 467. + Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 712. + Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1357 469. + Error on total polarization charges = 0.04388 + SCF Done: E(RM062X) = -879.404963440 A.U. after 12 cycles + NFock= 12 Conv=0.69D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.59 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45874 LenP2D= 93695. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000023043 -0.000015278 0.000345213 + 2 6 -0.001113353 -0.001157198 -0.002398651 + 3 6 -0.001142673 0.000967869 -0.000043447 + 4 7 0.001502938 0.000535882 0.001445834 + 5 6 -0.000809849 -0.000595036 -0.000840426 + 6 6 -0.000056217 -0.000167686 -0.000114014 + 7 6 0.000106700 0.000141564 -0.000230104 + 8 6 -0.000428397 0.000003702 -0.000543844 + 9 1 -0.000410256 -0.000148904 -0.000707923 + 10 1 -0.000031611 -0.000055744 0.000059175 + 11 6 -0.000638229 -0.000452817 0.000427004 + 12 1 -0.000039061 0.000011935 0.000018299 + 13 1 -0.000023044 -0.000005135 0.000003707 + 14 1 0.000259242 0.000113848 0.000100296 + 15 1 -0.000319588 -0.000105227 0.000205891 + 16 1 -0.000307568 0.000048720 0.000059675 + 17 8 0.000573371 0.000397378 -0.000129778 + 18 8 0.000752001 -0.000536282 -0.000623425 + 19 1 -0.002325493 0.001566553 0.001429976 + 20 8 0.000989313 -0.001729885 0.001354096 + 21 7 0.001710190 0.000887309 -0.001290574 + 22 1 -0.000001470 0.000007610 -0.000035562 + 23 1 0.000014348 0.000010200 0.000024965 + 24 1 0.000008472 -0.000002529 -0.000004578 + 25 6 0.000946193 -0.000024220 0.001059202 + 26 6 -0.000010938 -0.000023951 -0.000106362 + 27 6 0.000138878 -0.000017954 0.000138860 + 28 6 0.000161541 0.000111674 0.000092076 + 29 6 0.000064737 0.000072740 0.000005486 + 30 6 0.000020987 -0.000011898 -0.000106695 + 31 1 -0.000009875 -0.000013756 -0.000046156 + 32 1 0.000033742 -0.000022019 -0.000005149 + 33 1 -0.000026514 0.000026395 -0.000124560 + 34 6 0.000311761 0.000172769 0.000577513 + 35 1 -0.000096471 0.000048326 0.000147792 + 36 1 0.000197613 0.000021764 -0.000001473 + 37 1 -0.000024465 -0.000060719 -0.000142342 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002398651 RMS 0.000637091 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.017313944 RMS 0.001997112 + Search for a saddle point. + Step number 31 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.20768 -0.00204 0.00139 0.00279 0.00325 + Eigenvalues --- 0.01181 0.01479 0.01614 0.01683 0.01810 + Eigenvalues --- 0.01876 0.01892 0.02096 0.02183 0.02346 + Eigenvalues --- 0.02378 0.02424 0.02603 0.02705 0.02865 + Eigenvalues --- 0.02889 0.03242 0.03486 0.03922 0.04021 + Eigenvalues --- 0.04113 0.04270 0.04416 0.04565 0.05198 + Eigenvalues --- 0.05499 0.05556 0.05602 0.05809 0.05924 + Eigenvalues --- 0.06242 0.06735 0.07149 0.07393 0.08894 + Eigenvalues --- 0.09330 0.09930 0.10439 0.10741 0.10809 + Eigenvalues --- 0.11257 0.11566 0.12039 0.12055 0.12316 + Eigenvalues --- 0.13281 0.14253 0.14547 0.14767 0.16012 + Eigenvalues --- 0.17113 0.17864 0.18539 0.18830 0.19005 + Eigenvalues --- 0.20459 0.21413 0.21794 0.22360 0.23247 + Eigenvalues --- 0.24300 0.24638 0.26853 0.27433 0.27472 + Eigenvalues --- 0.29770 0.30554 0.31656 0.32024 0.32467 + Eigenvalues --- 0.32614 0.32888 0.33078 0.33263 0.33365 + Eigenvalues --- 0.33527 0.33783 0.34132 0.34269 0.35204 + Eigenvalues --- 0.35405 0.35539 0.35576 0.35735 0.35778 + Eigenvalues --- 0.35818 0.36573 0.38934 0.41064 0.42209 + Eigenvalues --- 0.44311 0.45322 0.46503 0.50651 0.51958 + Eigenvalues --- 0.53610 0.60078 0.78564 1.11719 2.41084 + Eigenvectors required to have negative eigenvalues: + R21 R23 D62 R22 D11 + 1 -0.36189 -0.36187 0.30236 0.25899 0.23265 + R4 R2 D10 D8 D9 + 1 0.22712 -0.22371 -0.16638 -0.16386 -0.16109 + RFO step: Lambda0=4.081301216D-04 Lambda=-2.27472300D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.04719779 RMS(Int)= 0.00062499 + Iteration 2 RMS(Cart)= 0.00398620 RMS(Int)= 0.00004241 + Iteration 3 RMS(Cart)= 0.00000789 RMS(Int)= 0.00004236 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004236 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04721 0.00022 0.00000 0.00150 0.00150 2.04871 + R2 2.60767 -0.00042 0.00000 -0.01985 -0.01985 2.58782 + R3 2.81090 0.00002 0.00000 0.00059 0.00059 2.81148 + R4 2.50405 0.00036 0.00000 0.01658 0.01658 2.52063 + R5 2.04969 0.00007 0.00000 0.00039 0.00039 2.05008 + R6 2.78116 0.00082 0.00000 -0.00310 -0.00304 2.77812 + R7 2.78839 -0.00032 0.00000 -0.00571 -0.00570 2.78269 + R8 2.88763 -0.00028 0.00000 0.00352 0.00353 2.89116 + R9 2.05987 -0.00006 0.00000 0.00012 0.00012 2.05999 + R10 2.94237 -0.00243 0.00000 -0.00839 -0.00839 2.93399 + R11 2.88564 0.00044 0.00000 -0.00049 -0.00052 2.88512 + R12 2.05129 -0.00003 0.00000 0.00020 0.00020 2.05150 + R13 2.06160 -0.00001 0.00000 -0.00036 -0.00036 2.06123 + R14 2.87416 -0.00005 0.00000 0.00188 0.00182 2.87598 + R15 2.05449 0.00001 0.00000 0.00053 0.00053 2.05502 + R16 2.06422 0.00009 0.00000 -0.00023 -0.00023 2.06400 + R17 2.05588 0.00046 0.00000 0.00127 0.00127 2.05715 + R18 2.06564 -0.00002 0.00000 0.00027 0.00027 2.06591 + R19 2.31506 0.00008 0.00000 -0.00046 -0.00046 2.31459 + R20 2.40158 -0.00284 0.00000 0.00484 0.00484 2.40641 + R21 2.58461 -0.00018 0.00000 -0.03395 -0.03395 2.55066 + R22 2.15632 -0.00317 0.00000 0.01450 0.01450 2.17082 + R23 2.36113 -0.00160 0.00000 -0.02492 -0.02492 2.33621 + R24 2.64127 -0.00061 0.00000 0.00435 0.00435 2.64562 + R25 2.04444 -0.00001 0.00000 -0.00030 -0.00030 2.04414 + R26 2.04418 -0.00001 0.00000 -0.00031 -0.00031 2.04388 + R27 2.04395 -0.00001 0.00000 0.00008 0.00008 2.04403 + R28 2.63895 -0.00004 0.00000 -0.00183 -0.00183 2.63711 + R29 2.63518 -0.00013 0.00000 -0.00089 -0.00089 2.63429 + R30 2.62632 0.00009 0.00000 0.00129 0.00129 2.62761 + R31 2.63087 0.00002 0.00000 -0.00033 -0.00033 2.63053 + R32 2.61392 -0.00010 0.00000 -0.00005 -0.00005 2.61387 + R33 2.04679 0.00002 0.00000 -0.00004 -0.00004 2.04675 + R34 2.62012 -0.00009 0.00000 -0.00146 -0.00146 2.61866 + R35 2.04272 -0.00002 0.00000 -0.00022 -0.00022 2.04250 + R36 2.06518 0.00002 0.00000 -0.00007 -0.00007 2.06511 + R37 2.06278 0.00002 0.00000 0.00101 0.00101 2.06379 + R38 2.05853 0.00005 0.00000 0.00058 0.00058 2.05911 + A1 2.07573 -0.00000 0.00000 0.00114 0.00104 2.07676 + A2 2.05671 0.00008 0.00000 -0.00049 -0.00059 2.05612 + A3 2.13124 -0.00018 0.00000 0.00415 0.00405 2.13529 + A4 2.16010 -0.00062 0.00000 0.00138 0.00137 2.16147 + A5 2.08563 0.00015 0.00000 0.00386 0.00385 2.08948 + A6 2.02135 0.00039 0.00000 -0.00352 -0.00354 2.01782 + A7 2.12878 0.00137 0.00000 0.00225 0.00232 2.13110 + A8 2.15988 -0.00069 0.00000 -0.00962 -0.00959 2.15029 + A9 1.93929 -0.00035 0.00000 0.00764 0.00754 1.94683 + A10 1.80248 0.00097 0.00000 0.00005 -0.00009 1.80239 + A11 1.90237 0.00097 0.00000 -0.00068 -0.00065 1.90172 + A12 2.00038 -0.00454 0.00000 0.01994 0.01994 2.02033 + A13 1.96767 -0.00057 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-0.00021 0.00000 -0.01093 -0.01084 1.97522 + A32 1.94437 0.00029 0.00000 0.00559 0.00556 1.94992 + A33 1.89356 0.00007 0.00000 -0.00344 -0.00346 1.89010 + A34 2.01066 0.00640 0.00000 -0.00262 -0.00264 2.00802 + A35 2.07127 -0.01315 0.00000 0.00812 0.00810 2.07937 + A36 2.20051 0.00676 0.00000 -0.00598 -0.00600 2.19451 + A37 2.19337 -0.01731 0.00000 -0.02558 -0.02558 2.16778 + A38 2.04977 -0.00067 0.00000 0.01165 0.01165 2.06142 + A39 2.12553 -0.00020 0.00000 -0.01238 -0.01238 2.11314 + A40 2.08898 0.00072 0.00000 0.00009 0.00010 2.08908 + A41 2.05036 -0.00003 0.00000 -0.00228 -0.00228 2.04808 + A42 2.12128 -0.00018 0.00000 -0.00286 -0.00286 2.11841 + A43 2.11118 0.00020 0.00000 0.00522 0.00522 2.11640 + A44 2.09413 -0.00002 0.00000 -0.00166 -0.00166 2.09248 + A45 2.09387 -0.00003 0.00000 -0.00157 -0.00157 2.09230 + A46 2.09517 0.00005 0.00000 0.00323 0.00323 2.09840 + A47 2.08198 -0.00008 0.00000 -0.00247 -0.00246 2.07952 + A48 2.08371 0.00004 0.00000 0.00113 0.00113 2.08484 + A49 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-0.00082 -0.00082 -0.00400 + D90 -0.01041 0.00000 0.00000 0.00074 0.00074 -0.00967 + D91 3.12832 -0.00002 0.00000 -0.00085 -0.00085 3.12747 + Item Value Threshold Converged? + Maximum Force 0.017314 0.000450 NO + RMS Force 0.001997 0.000300 NO + Maximum Displacement 0.179423 0.001800 NO + RMS Displacement 0.045853 0.001200 NO + Predicted change in Energy=-4.256205D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.288977 2.327034 1.171017 + 2 6 0 0.490048 2.601753 0.468883 + 3 6 0 1.477979 1.696596 0.186071 + 4 7 0 1.421805 0.406729 0.521144 + 5 6 0 2.465422 -0.549697 0.124457 + 6 6 0 2.484593 -1.548980 1.282808 + 7 6 0 1.027134 -1.564502 1.737232 + 8 6 0 0.627604 -0.098358 1.653615 + 9 1 0 -0.439427 0.046399 1.493813 + 10 1 0 3.412734 -0.019462 0.025643 + 11 6 0 2.252329 -1.251720 -1.243869 + 12 1 0 2.857039 -2.516522 0.960805 + 13 1 0 3.122313 -1.173681 2.084193 + 14 1 0 0.890763 -1.965464 2.738841 + 15 1 0 0.422460 -2.153911 1.044474 + 16 1 0 0.917743 0.451976 2.552561 + 17 8 0 3.067403 -2.126197 -1.510614 + 18 8 0 1.313549 -0.852518 -2.006055 + 19 1 0 0.273201 -0.096438 -1.596364 + 20 8 0 -0.458223 1.786849 -1.273096 + 21 7 0 -0.601945 0.559296 -1.244583 + 22 1 0 -4.396730 0.812585 1.286958 + 23 1 0 -2.923039 -3.053929 0.174447 + 24 1 0 -4.583668 -1.649319 1.353301 + 25 6 0 -1.693358 0.004382 -0.565690 + 26 6 0 -3.770193 -1.184607 0.812671 + 27 6 0 -1.792172 -1.387383 -0.540198 + 28 6 0 -2.627500 0.807984 0.086119 + 29 6 0 -3.664377 0.201368 0.776887 + 30 6 0 -2.836226 -1.976121 0.150154 + 31 1 0 -1.054523 -1.983328 -1.063471 + 32 1 0 -2.536858 1.883892 0.036776 + 33 1 0 2.282150 1.971358 -0.488266 + 34 6 0 0.566489 4.023853 0.038472 + 35 1 0 -0.353448 4.310554 -0.477041 + 36 1 0 0.678389 4.693262 0.894086 + 37 1 0 1.403187 4.186689 -0.640297 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.084132 0.000000 + 3 C 2.118892 1.369416 0.000000 + 4 N 2.652674 2.385170 1.333861 0.000000 + 5 C 4.117958 3.735287 2.454521 1.470118 0.000000 + 6 C 4.767459 4.676459 3.570696 2.352541 1.529938 + 7 C 4.146902 4.388035 3.639247 2.349550 2.387371 + 8 C 2.637337 2.951798 2.469551 1.472535 2.433023 + 9 H 2.308274 2.905898 2.847769 2.130753 3.266284 + 10 H 4.529966 3.950864 2.591114 2.095461 1.090099 + 11 C 5.009729 4.570384 3.367033 2.560370 1.552598 + 12 H 5.779415 5.660510 4.500265 3.286121 2.172842 + 13 H 4.972504 4.877700 3.813816 2.798669 2.159034 + 14 H 4.719682 5.115932 4.502460 3.290515 3.364365 + 15 H 4.538835 4.790847 4.083795 2.798114 2.755653 + 16 H 2.623105 3.024265 2.731889 2.093510 3.048663 + 17 O 6.187705 5.737132 4.474232 3.640295 2.349721 + 18 O 4.771941 4.328448 3.366071 2.825625 2.440818 + 19 H 3.721244 3.404777 2.800632 2.460957 2.823562 + 20 O 2.508810 2.144242 2.426147 2.942538 3.995034 + 21 N 3.009646 2.880980 2.768810 2.690099 3.537354 + 22 H 4.379569 5.267918 6.041989 5.882732 7.091992 + 23 H 6.073401 6.612307 6.475846 5.565431 5.942153 + 24 H 5.855679 6.678054 7.021477 6.401994 7.239398 + 25 C 3.222289 3.547385 3.672344 3.323753 4.251912 + 26 C 4.957711 5.710023 6.019740 5.438215 6.305524 + 27 C 4.357148 4.705314 4.553271 3.830787 4.389828 + 28 C 2.992191 3.617074 4.201736 4.092325 5.270923 + 29 C 4.008381 4.807906 5.387819 5.096747 6.210008 + 30 C 5.103702 5.667681 5.665907 4.893509 5.490247 + 31 H 4.915100 5.075114 4.638616 3.788875 3.982020 + 32 H 2.556530 3.140733 4.021976 4.252957 5.563529 + 33 H 3.080652 2.127243 1.084857 2.051137 2.600911 + 34 C 2.212165 1.487772 2.503742 3.748083 4.952848 + 35 H 2.579652 2.127500 3.259849 4.403152 5.650652 + 36 H 2.571288 2.142587 3.181295 4.366476 5.592355 + 37 H 3.098805 2.139188 2.624698 3.954413 4.913913 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.526738 0.000000 + 8 C 2.385416 1.521904 0.000000 + 9 H 3.337612 2.192044 1.088599 0.000000 + 10 H 2.186626 3.317796 3.226990 4.122986 0.000000 + 11 C 2.554683 3.238193 3.516445 4.052847 2.115812 + 12 H 1.085606 2.204026 3.361232 4.209436 2.723717 + 13 H 1.090759 2.159375 2.750507 3.810924 2.377855 + 14 H 2.198587 1.087470 2.175558 2.714240 4.184341 + 15 H 2.162206 1.092221 2.153703 2.405436 3.812562 + 16 H 2.840971 2.177823 1.093230 1.768432 3.582255 + 17 O 2.911366 3.876429 4.480747 5.103393 2.630147 + 18 O 3.559919 3.821145 3.799008 4.016224 3.037821 + 19 H 3.910213 3.719743 3.269246 3.174498 3.534615 + 20 O 5.130357 4.743407 3.646733 3.268838 4.464727 + 21 N 4.512122 4.006948 3.216186 2.790750 4.250422 + 22 H 7.275274 5.938989 5.119393 4.036096 7.954304 + 23 H 5.721523 4.501617 4.850815 4.185820 7.026532 + 24 H 7.069324 5.624561 5.445459 4.479948 8.268105 + 25 C 4.825469 3.894345 3.212901 2.411568 5.140274 + 26 C 6.283004 4.900354 4.607357 3.615706 7.319250 + 27 C 4.651901 3.628573 3.511370 2.832463 5.411324 + 28 C 5.755071 4.659529 3.724810 2.710955 6.096947 + 29 C 6.413229 5.104002 4.390853 3.307310 7.120298 + 30 C 5.456781 4.196879 4.217167 3.411839 6.549314 + 31 H 4.268375 3.514633 3.710151 3.322324 4.999933 + 32 H 6.209040 5.242615 4.069067 3.146197 6.246642 + 33 H 3.945943 4.362362 3.407183 3.878284 2.346420 + 34 C 6.023617 5.858983 4.427759 4.353163 4.944661 + 35 H 6.744307 6.428475 4.994063 4.698369 5.760717 + 36 H 6.509920 6.323932 4.851709 4.816899 5.517300 + 37 H 6.145377 6.234601 4.921909 5.009157 4.708870 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.612658 0.000000 + 13 H 3.440779 1.770761 0.000000 + 14 H 4.269107 2.707641 2.456685 0.000000 + 15 H 3.065760 2.462856 3.054680 1.767965 0.000000 + 16 H 4.369964 3.886713 2.778896 2.424757 3.051275 + 17 O 1.224830 2.510880 3.719266 4.777182 3.677631 + 18 O 1.273419 3.735442 4.483849 4.891977 3.434151 + 19 H 2.318594 4.367166 4.777488 4.761160 3.351045 + 20 O 4.071959 5.873693 5.732047 5.656435 4.655784 + 21 N 3.380334 5.127276 5.287160 4.946742 3.694683 + 22 H 7.407862 7.987896 7.817726 6.146796 5.664229 + 23 H 5.660743 5.858026 6.612771 4.722919 3.572023 + 24 H 7.323539 7.501347 7.755165 5.655887 5.040963 + 25 C 4.195970 5.421370 5.621424 4.634426 3.424551 + 26 C 6.364325 6.761371 7.008818 5.103369 4.309480 + 27 C 4.107499 5.014292 5.575416 4.276028 2.829019 + 28 C 5.461134 6.472834 6.401535 5.206451 4.358157 + 29 C 6.418904 7.067505 7.046913 5.412369 4.724530 + 30 C 5.325546 5.776023 6.315742 4.537825 3.383851 + 31 H 3.391617 4.436474 5.292379 4.271070 2.579537 + 32 H 5.865870 7.022222 6.750325 5.819561 5.106552 + 33 H 3.310598 4.750933 4.149059 5.277191 4.777613 + 34 C 5.684904 6.990982 6.142604 6.577923 6.260795 + 35 H 6.190072 7.680078 6.979805 7.160891 6.686281 + 36 H 6.510833 7.532061 6.466076 6.912804 6.853605 + 37 H 5.537294 7.043454 6.253943 7.037765 6.633512 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.270428 0.000000 + 18 O 4.758082 2.223448 0.000000 + 19 H 4.234356 3.454684 1.349751 0.000000 + 20 O 4.279114 5.272417 3.262310 2.046034 0.000000 + 21 N 4.091365 4.554861 2.498435 1.148746 1.236267 + 22 H 5.474980 8.495654 6.798808 5.563104 4.797385 + 23 H 5.718252 6.291702 5.248759 4.700901 5.621729 + 24 H 6.009924 8.183417 6.833545 5.890767 5.976999 + 25 C 4.091659 5.300669 3.442444 2.222568 2.281046 + 26 C 5.261403 7.282648 5.822365 4.830796 4.914176 + 27 C 4.504668 5.010292 3.475675 2.654767 3.520271 + 28 C 4.333454 6.602341 4.760917 3.473154 2.740695 + 29 C 4.920533 7.481116 5.799586 4.607118 4.122573 + 30 C 5.075381 6.134616 4.809610 4.031385 4.673380 + 31 H 4.785000 4.148569 2.788362 2.367948 3.822794 + 32 H 4.507086 7.062788 5.146527 3.805954 2.458843 + 33 H 3.662889 4.295552 3.349052 3.088615 2.856509 + 34 C 4.382046 6.817430 5.340149 4.442467 2.788266 + 35 H 5.067843 7.362218 5.636850 4.589897 2.648352 + 36 H 4.560300 7.615444 6.290463 5.413663 3.799447 + 37 H 4.937416 6.586318 5.221775 4.531678 3.102339 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.568725 0.000000 + 23 H 4.522888 4.284785 0.000000 + 24 H 5.242241 2.469883 2.473927 0.000000 + 25 C 1.400002 3.375458 3.378341 3.843325 0.000000 + 26 C 4.160683 2.146223 2.149271 1.081656 2.761669 + 27 C 2.387960 3.868085 2.137044 3.383253 1.395501 + 28 C 2.436285 2.138272 3.874212 3.386840 1.394006 + 29 C 3.686861 1.081711 3.392562 2.145319 2.392955 + 30 C 3.655904 3.391810 1.081572 2.146606 2.396032 + 31 H 2.588931 4.950959 2.483944 4.290363 2.146366 + 32 H 2.672139 2.483903 4.954813 4.290250 2.146396 + 33 H 3.299082 7.007254 7.265445 7.977476 4.436175 + 34 C 3.874871 6.041895 7.892420 7.774173 4.650598 + 35 H 3.837031 5.629885 7.827059 7.534255 4.510691 + 36 H 4.827301 6.400846 8.573630 8.253996 5.453597 + 37 H 4.188520 6.981255 8.473877 8.595106 5.204406 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.404982 0.000000 + 28 C 2.409159 2.430984 0.000000 + 29 C 1.390470 2.786395 1.385734 0.000000 + 30 C 1.392019 1.383202 2.792652 2.412486 0.000000 + 31 H 3.395987 1.083093 3.404003 3.869258 2.155783 + 32 H 3.396883 3.404217 1.080846 2.156374 3.873264 + 33 H 6.948626 5.280524 5.078191 6.332035 6.495224 + 34 C 6.821602 5.931240 4.532731 5.749511 6.898596 + 35 H 6.598052 5.877108 4.213841 5.424020 6.788213 + 36 H 7.371964 6.718265 5.164988 6.249037 7.575395 + 37 H 7.597749 6.425777 5.309403 6.600864 7.521812 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285237 0.000000 + 33 H 5.206130 4.848315 0.000000 + 34 C 6.318875 3.769642 2.726478 0.000000 + 35 H 6.359902 3.304538 3.523967 1.092810 0.000000 + 36 H 7.170207 4.354923 3.448436 1.092110 1.758165 + 37 H 6.654962 4.613595 2.388175 1.089637 1.768548 + 36 37 + 36 H 0.000000 + 37 H 1.770955 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.678227 2.230835 1.197292 + 2 6 0 0.136083 2.600922 0.584692 + 3 6 0 1.230868 1.803254 0.383513 + 4 7 0 1.267952 0.503658 0.681609 + 5 6 0 2.434191 -0.336033 0.371687 + 6 6 0 2.435771 -1.366151 1.502864 + 7 6 0 0.948916 -1.534647 1.805849 + 8 6 0 0.418389 -0.111078 1.715390 + 9 1 0 -0.636517 -0.063077 1.450972 + 10 1 0 3.330296 0.284614 0.382090 + 11 6 0 2.427586 -1.010206 -1.026887 + 12 1 0 2.931051 -2.283004 1.198532 + 13 1 0 2.951062 -0.958323 2.373443 + 14 1 0 0.753595 -1.979118 2.778929 + 15 1 0 0.476477 -2.155906 1.041791 + 16 1 0 0.562704 0.434755 2.651549 + 17 8 0 3.346606 -1.794269 -1.229012 + 18 8 0 1.534635 -0.677275 -1.871513 + 19 1 0 0.389908 -0.037033 -1.552893 + 20 8 0 -0.550415 1.756851 -1.263020 + 21 7 0 -0.575678 0.520924 -1.277310 + 22 1 0 -4.609550 0.330558 0.859248 + 23 1 0 -2.662144 -3.340454 -0.185097 + 24 1 0 -4.560808 -2.138826 0.850024 + 25 6 0 -1.669658 -0.156822 -0.726065 + 26 6 0 -3.746974 -1.581693 0.405891 + 27 6 0 -1.634112 -1.551773 -0.742526 + 28 6 0 -2.737893 0.532898 -0.154740 + 29 6 0 -3.773999 -0.191503 0.412698 + 30 6 0 -2.679030 -2.259054 -0.175826 + 31 1 0 -0.793498 -2.057708 -1.201317 + 32 1 0 -2.748315 1.613586 -0.170035 + 33 1 0 2.067315 2.174863 -0.198877 + 34 6 0 0.115620 4.037109 0.196862 + 35 1 0 -0.772174 4.251867 -0.403086 + 36 1 0 0.076106 4.685916 1.074468 + 37 1 0 0.995649 4.300586 -0.389173 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4885040 0.3422103 0.2666255 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1536.2515300642 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1536.2488227828 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1536.2415872234 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45947 LenP2D= 93926. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.04D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999964 0.000186 0.008235 -0.001798 Ang= 0.97 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20077707. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 227. + Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2571 2518. + Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 233. + Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2571 2518. + Error on total polarization charges = 0.04383 + SCF Done: E(RM062X) = -879.404974262 A.U. after 12 cycles + NFock= 12 Conv=0.78D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.54 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45947 LenP2D= 93926. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000010499 0.000080076 -0.000299001 + 2 6 -0.000669053 0.001400781 0.001114817 + 3 6 0.002013426 -0.002402147 0.000342846 + 4 7 -0.000599045 0.001131198 -0.001118700 + 5 6 0.000297520 -0.000202671 0.001174634 + 6 6 0.000152033 0.000194848 0.000071271 + 7 6 -0.000116856 -0.000166040 0.000101151 + 8 6 0.000061079 -0.000265557 0.000605753 + 9 1 0.000543215 0.000201938 0.000688733 + 10 1 -0.000047099 0.000150500 -0.000128861 + 11 6 0.000716800 0.001011364 -0.001714408 + 12 1 0.000098846 -0.000009622 -0.000059708 + 13 1 -0.000039351 0.000017714 0.000043074 + 14 1 -0.000130564 -0.000042320 -0.000050532 + 15 1 0.000304726 0.000054883 -0.000018009 + 16 1 0.000211106 -0.000082664 -0.000016068 + 17 8 -0.000413669 -0.000334973 0.000323450 + 18 8 -0.000571548 -0.000174303 0.001378703 + 19 1 0.000856939 -0.000742798 -0.001042322 + 20 8 -0.000326851 0.003650722 -0.000807324 + 21 7 -0.000773286 -0.003198427 0.000607052 + 22 1 -0.000011702 -0.000010661 0.000039833 + 23 1 -0.000023681 -0.000035138 -0.000008859 + 24 1 -0.000017743 0.000004736 -0.000014469 + 25 6 -0.000902051 -0.000008862 -0.001015445 + 26 6 -0.000047954 0.000039747 0.000152761 + 27 6 -0.000269971 0.000149210 -0.000264122 + 28 6 -0.000050228 -0.000175017 -0.000250984 + 29 6 -0.000114957 -0.000209283 -0.000002589 + 30 6 -0.000062210 0.000090565 0.000099092 + 31 1 0.000016706 0.000034670 0.000051552 + 32 1 0.000009660 0.000024316 0.000035114 + 33 1 0.000002733 -0.000082068 0.000092970 + 34 6 -0.000052411 0.000055852 -0.000150468 + 35 1 0.000002168 -0.000087393 0.000052167 + 36 1 0.000038834 -0.000048083 -0.000025304 + 37 1 -0.000075060 -0.000015098 0.000012199 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003650722 RMS 0.000715029 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.015632206 RMS 0.001714910 + Search for a saddle point. + Step number 32 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 10 12 13 14 + 15 16 17 18 19 + 20 21 22 23 24 + 25 26 27 28 29 + 30 31 32 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.18064 -0.00256 0.00294 0.00354 0.00564 + Eigenvalues --- 0.01190 0.01486 0.01605 0.01683 0.01806 + Eigenvalues --- 0.01849 0.01877 0.02093 0.02191 0.02312 + Eigenvalues --- 0.02376 0.02430 0.02631 0.02714 0.02865 + Eigenvalues --- 0.02889 0.03276 0.03599 0.03930 0.04050 + Eigenvalues --- 0.04190 0.04311 0.04378 0.04578 0.05256 + Eigenvalues --- 0.05489 0.05560 0.05595 0.05844 0.05941 + Eigenvalues --- 0.06032 0.06788 0.07153 0.07474 0.08899 + Eigenvalues --- 0.09342 0.10132 0.10453 0.10732 0.10806 + Eigenvalues --- 0.11249 0.11517 0.12043 0.12057 0.12316 + Eigenvalues --- 0.13273 0.14252 0.14597 0.14851 0.16064 + Eigenvalues --- 0.17110 0.17872 0.18549 0.18842 0.19014 + Eigenvalues --- 0.20483 0.21405 0.22027 0.22393 0.23281 + Eigenvalues --- 0.24319 0.24656 0.26854 0.27444 0.27490 + Eigenvalues --- 0.29773 0.30540 0.31659 0.32035 0.32475 + Eigenvalues --- 0.32615 0.32890 0.33076 0.33330 0.33369 + Eigenvalues --- 0.33539 0.33786 0.34132 0.34276 0.35204 + Eigenvalues --- 0.35405 0.35542 0.35576 0.35737 0.35779 + Eigenvalues --- 0.35818 0.36577 0.39004 0.41065 0.42258 + Eigenvalues --- 0.44293 0.45321 0.46503 0.50651 0.51959 + Eigenvalues --- 0.53620 0.60100 0.78566 1.12419 2.43623 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 D11 + 1 0.39608 0.35660 -0.26997 -0.26454 -0.23953 + R4 R2 D4 A65 D1 + 1 -0.22458 0.21905 -0.15794 -0.15756 0.14343 + RFO step: Lambda0=1.207673004D-04 Lambda=-2.56051460D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.03408387 RMS(Int)= 0.00084213 + Iteration 2 RMS(Cart)= 0.00222559 RMS(Int)= 0.00001821 + Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00001819 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001819 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04871 -0.00021 0.00000 -0.00087 -0.00087 2.04785 + R2 2.58782 0.00162 0.00000 0.01076 0.01076 2.59858 + R3 2.81148 -0.00006 0.00000 -0.00034 -0.00034 2.81114 + R4 2.52063 -0.00128 0.00000 -0.00923 -0.00923 2.51141 + R5 2.05008 -0.00008 0.00000 -0.00022 -0.00022 2.04986 + R6 2.77812 -0.00064 0.00000 0.00236 0.00237 2.78049 + R7 2.78269 0.00065 0.00000 0.00300 0.00298 2.78567 + R8 2.89116 0.00017 0.00000 0.00046 0.00048 2.89165 + R9 2.05999 0.00004 0.00000 -0.00079 -0.00079 2.05920 + R10 2.93399 0.00234 0.00000 0.00401 0.00401 2.93799 + R11 2.88512 -0.00042 0.00000 0.00037 0.00038 2.88549 + R12 2.05150 0.00006 0.00000 0.00030 0.00030 2.05180 + R13 2.06123 0.00001 0.00000 -0.00014 -0.00014 2.06109 + R14 2.87598 0.00005 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0.00035 -3.14078 + D89 -0.00400 -0.00002 0.00000 0.00129 0.00129 -0.00271 + D90 -0.00967 0.00000 0.00000 -0.00218 -0.00218 -0.01184 + D91 3.12747 0.00003 0.00000 -0.00124 -0.00124 3.12623 + Item Value Threshold Converged? + Maximum Force 0.015632 0.000450 NO + RMS Force 0.001715 0.000300 NO + Maximum Displacement 0.177166 0.001800 NO + RMS Displacement 0.034103 0.001200 NO + Predicted change in Energy=-2.248233D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.284178 2.314852 1.168897 + 2 6 0 0.488414 2.590648 0.460811 + 3 6 0 1.491822 1.690789 0.188131 + 4 7 0 1.444204 0.406153 0.525221 + 5 6 0 2.498434 -0.540766 0.129144 + 6 6 0 2.518240 -1.548684 1.280317 + 7 6 0 1.059299 -1.572618 1.730267 + 8 6 0 0.661104 -0.106212 1.664185 + 9 1 0 -0.406807 0.045978 1.520809 + 10 1 0 3.441296 -0.003339 0.031217 + 11 6 0 2.272787 -1.242025 -1.239968 + 12 1 0 2.890995 -2.511820 0.945193 + 13 1 0 3.155907 -1.185130 2.087039 + 14 1 0 0.917996 -1.985323 2.726308 + 15 1 0 0.458525 -2.152990 1.026546 + 16 1 0 0.969242 0.435598 2.562232 + 17 8 0 3.099710 -2.100846 -1.523086 + 18 8 0 1.302969 -0.870861 -1.973572 + 19 1 0 0.250455 -0.099850 -1.580567 + 20 8 0 -0.463209 1.789666 -1.248954 + 21 7 0 -0.617302 0.556310 -1.228277 + 22 1 0 -4.435778 0.829491 1.265504 + 23 1 0 -2.966825 -3.044550 0.175027 + 24 1 0 -4.633618 -1.631861 1.337156 + 25 6 0 -1.717692 0.007975 -0.561426 + 26 6 0 -3.813583 -1.171445 0.802862 + 27 6 0 -1.823396 -1.383871 -0.531945 + 28 6 0 -2.655645 0.815001 0.081238 + 29 6 0 -3.701538 0.213570 0.763698 + 30 6 0 -2.876019 -1.966978 0.150072 + 31 1 0 -1.082845 -1.984396 -1.045719 + 32 1 0 -2.562939 1.890699 0.029969 + 33 1 0 2.295496 1.972437 -0.483763 + 34 6 0 0.559579 4.012407 0.028992 + 35 1 0 -0.326203 4.267987 -0.558564 + 36 1 0 0.584637 4.687612 0.886314 + 37 1 0 1.440134 4.196814 -0.585423 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083674 0.000000 + 3 C 2.122624 1.375110 0.000000 + 4 N 2.654196 2.385309 1.328979 0.000000 + 5 C 4.120507 3.735764 2.448793 1.471372 0.000000 + 6 C 4.774188 4.682504 3.569396 2.354806 1.530193 + 7 C 4.151204 4.389785 3.635256 2.348579 2.387347 + 8 C 2.645831 2.958206 2.469421 1.474111 2.433305 + 9 H 2.299276 2.898338 2.843628 2.132408 3.274359 + 10 H 4.532933 3.953837 2.587497 2.097642 1.089682 + 11 C 4.999208 4.556974 3.354217 2.553221 1.554718 + 12 H 5.781741 5.660582 4.493634 3.283922 2.169122 + 13 H 4.992699 4.900677 3.827002 2.810940 2.163523 + 14 H 4.728875 5.124112 4.503933 3.292543 3.365976 + 15 H 4.531389 4.777348 4.067589 2.787850 2.750606 + 16 H 2.654061 3.048181 2.735863 2.091858 3.035068 + 17 O 6.180280 5.724056 4.459827 3.636111 2.350584 + 18 O 4.747938 4.309496 3.357182 2.809747 2.441211 + 19 H 3.698131 3.385650 2.806363 2.472937 2.858484 + 20 O 2.480701 2.114346 2.428402 2.949581 4.012655 + 21 N 2.991636 2.866035 2.782383 2.710555 3.571271 + 22 H 4.410375 5.291207 6.085967 5.941499 7.159065 + 23 H 6.075160 6.616328 6.504086 5.611342 6.011663 + 24 H 5.875584 6.695728 7.062667 6.461630 7.315460 + 25 C 3.220351 3.547121 3.700631 3.367036 4.307403 + 26 C 4.974430 5.725166 6.059504 5.496383 6.379124 + 27 C 4.352311 4.703916 4.578505 3.872853 4.452648 + 28 C 3.009388 3.630717 4.240273 4.144037 5.329628 + 29 C 4.032111 4.826794 5.429957 5.154863 6.277845 + 30 C 5.107810 5.673440 5.697257 4.943361 5.560510 + 31 H 4.901625 5.066509 4.653845 3.816878 4.036079 + 32 H 2.582598 3.160112 4.062765 4.301900 5.615991 + 33 H 3.082735 2.130716 1.084740 2.048412 2.594808 + 34 C 2.212013 1.487592 2.506853 3.746180 4.949805 + 35 H 2.607801 2.125134 3.241099 4.384369 5.619220 + 36 H 2.542574 2.141862 3.208020 4.381795 5.618885 + 37 H 3.097203 2.140127 2.623208 3.950019 4.906655 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.526937 0.000000 + 8 C 2.382653 1.520945 0.000000 + 9 H 3.340162 2.193899 1.088187 0.000000 + 10 H 2.190976 3.320138 3.225932 4.126647 0.000000 + 11 C 2.550711 3.225545 3.510228 4.057224 2.125010 + 12 H 1.085765 2.203077 3.358022 4.212975 2.725924 + 13 H 1.090683 2.161758 2.750802 3.811715 2.388406 + 14 H 2.200528 1.087378 2.173742 2.708231 4.190324 + 15 H 2.161484 1.092238 2.153352 2.414241 3.809017 + 16 H 2.824902 2.175594 1.093159 1.769145 3.565074 + 17 O 2.915829 3.876416 4.481524 5.115644 2.632884 + 18 O 3.538943 3.777599 3.772261 3.996827 3.056832 + 19 H 3.927674 3.712801 3.270641 3.173609 3.576120 + 20 O 5.141092 4.743284 3.653056 3.273411 4.483176 + 21 N 4.533835 4.012020 3.231036 2.803965 4.286228 + 22 H 7.349442 6.015148 5.197373 4.112381 8.016568 + 23 H 5.791823 4.560156 4.900335 4.232752 7.094622 + 24 H 7.152567 5.706781 5.519839 4.551352 8.340372 + 25 C 4.874251 3.932151 3.259609 2.460806 5.192929 + 26 C 6.360995 4.976545 4.679682 3.688319 7.388720 + 27 C 4.707574 3.669217 3.553609 2.874890 5.471746 + 28 C 5.813251 4.713898 3.788823 2.778676 6.151819 + 29 C 6.485219 5.175934 4.466070 3.384754 7.183568 + 30 C 5.527246 4.259021 4.273900 3.468130 6.616530 + 31 H 4.309072 3.530501 3.729948 3.341634 5.054922 + 32 H 6.261876 5.292087 4.129499 3.205387 6.295889 + 33 H 3.944602 4.358616 3.406715 3.877112 2.341314 + 34 C 6.027262 5.859741 4.432515 4.346490 4.942723 + 35 H 6.730973 6.424254 5.004899 4.706979 5.725916 + 36 H 6.541058 6.334670 4.857127 4.788560 5.558481 + 37 H 6.136288 6.228467 4.917688 5.007678 4.693205 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.601824 0.000000 + 13 H 3.442690 1.770338 0.000000 + 14 H 4.256677 2.709666 2.461141 0.000000 + 15 H 3.042778 2.460140 3.055694 1.768733 0.000000 + 16 H 4.355500 3.872366 2.762982 2.427016 3.052860 + 17 O 1.225369 2.510948 3.724876 4.778135 3.671403 + 18 O 1.271411 3.705908 4.474450 4.845524 3.370111 + 19 H 2.347424 4.378300 4.803209 4.748662 3.325014 + 20 O 4.083737 5.879434 5.751197 5.653404 4.644570 + 21 N 3.403933 5.142522 5.316111 4.945279 3.685368 + 22 H 7.454758 8.059066 7.897296 6.222542 5.736418 + 23 H 5.718815 5.932201 6.678403 4.766847 3.640465 + 24 H 7.381868 7.586024 7.838277 5.733681 5.128154 + 25 C 4.236372 5.464362 5.673608 4.661468 3.453599 + 26 C 6.420440 6.838730 7.086825 5.172030 4.389120 + 27 C 4.159343 5.067512 5.629567 4.300371 2.868379 + 28 C 5.501490 6.525287 6.465130 5.254439 4.404615 + 29 C 6.467302 7.135977 7.122650 5.479696 4.793310 + 30 C 5.382190 5.847009 6.383358 4.586053 3.452823 + 31 H 3.442255 4.475858 5.331042 4.269842 2.588151 + 32 H 5.900080 7.068606 6.811568 5.866063 5.145272 + 33 H 3.302291 4.743953 4.161678 5.278819 4.761791 + 34 C 5.670484 6.988594 6.163673 6.586102 6.246395 + 35 H 6.130196 7.653589 6.990050 7.172330 6.660130 + 36 H 6.521619 7.560064 6.522444 6.929990 6.843202 + 37 H 5.541002 7.032321 6.249100 7.032710 6.624350 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.259493 0.000000 + 18 O 4.731990 2.223528 0.000000 + 19 H 4.238649 3.482175 1.362606 0.000000 + 20 O 4.290753 5.282577 3.274577 2.046840 0.000000 + 21 N 4.110918 4.578598 2.505937 1.143528 1.243116 + 22 H 5.572333 8.552583 6.805587 5.560987 4.798514 + 23 H 5.770858 6.370008 5.250956 4.701516 5.627206 + 24 H 6.096494 8.258649 6.839817 5.891887 5.982234 + 25 C 4.142429 5.345959 3.448318 2.218981 2.284916 + 26 C 5.343537 7.353057 5.829068 4.831713 4.919668 + 27 C 4.547882 5.072808 3.480750 2.655028 3.526406 + 28 C 4.408978 6.648318 4.768123 3.470442 2.743384 + 29 C 5.010011 7.539421 5.806352 4.605655 4.125726 + 30 C 5.135847 6.206989 4.814070 4.031887 4.678814 + 31 H 4.804659 4.211318 2.791591 2.369655 3.829986 + 32 H 4.583228 7.099999 5.156125 3.804115 2.460633 + 33 H 3.660452 4.280021 3.359908 3.111197 2.868690 + 34 C 4.402123 6.799490 5.330027 4.426838 2.760402 + 35 H 5.109281 7.295835 5.573528 4.522724 2.576333 + 36 H 4.586528 7.629807 6.292183 5.396015 3.749060 + 37 H 4.927089 6.579811 5.256149 4.568038 3.139642 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.568843 0.000000 + 23 H 4.522799 4.284292 0.000000 + 24 H 5.244076 2.470330 2.474759 0.000000 + 25 C 1.398649 3.376470 3.379438 3.846596 0.000000 + 26 C 4.162556 2.145905 2.149349 1.081624 2.764973 + 27 C 2.388271 3.867084 2.136608 3.384138 1.396165 + 28 C 2.436512 2.138123 3.873211 3.387749 1.394297 + 29 C 3.687539 1.081793 3.391413 2.145518 2.394549 + 30 C 3.656314 3.390764 1.081679 2.147237 2.397580 + 31 H 2.589449 4.949937 2.482645 4.290730 2.146419 + 32 H 2.673813 2.481982 4.953872 4.290091 2.146820 + 33 H 3.323268 7.048142 7.300424 8.019934 4.468872 + 34 C 3.861396 6.050909 7.890341 7.780639 4.644354 + 35 H 3.782830 5.660308 7.809241 7.546906 4.481513 + 36 H 4.794143 6.342984 8.538450 8.207873 5.412547 + 37 H 4.230789 7.020764 8.510988 8.634826 5.245837 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405760 0.000000 + 28 C 2.409881 2.429747 0.000000 + 29 C 1.390092 2.785306 1.386132 0.000000 + 30 C 1.392134 1.383176 2.791543 2.410977 0.000000 + 31 H 3.396332 1.083056 3.402993 3.868152 2.155386 + 32 H 3.396792 3.403744 1.080902 2.155812 3.872224 + 33 H 6.990011 5.313416 5.115925 6.372926 6.531869 + 34 C 6.826107 5.925625 4.534732 5.755698 6.897176 + 35 H 6.603236 5.846862 4.214115 5.438709 6.773369 + 36 H 7.326653 6.683785 5.113188 6.197046 7.536694 + 37 H 7.638526 6.465101 5.353177 6.642525 7.560586 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285340 0.000000 + 33 H 5.233117 4.886204 0.000000 + 34 C 6.309850 3.775150 2.727234 0.000000 + 35 H 6.316813 3.316754 3.485463 1.093231 0.000000 + 36 H 7.143454 4.296892 3.489459 1.091573 1.758803 + 37 H 6.692134 4.660629 2.385336 1.089444 1.767975 + 36 37 + 36 H 0.000000 + 37 H 1.771657 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.661722 2.218127 1.198547 + 2 6 0 0.142939 2.588550 0.574323 + 3 6 0 1.249653 1.796530 0.377309 + 4 7 0 1.295457 0.502702 0.677471 + 5 6 0 2.468543 -0.327297 0.361389 + 6 6 0 2.478827 -1.366272 1.484739 + 7 6 0 0.993608 -1.542134 1.792529 + 8 6 0 0.463275 -0.118302 1.723813 + 9 1 0 -0.596409 -0.062583 1.482740 + 10 1 0 3.359989 0.299361 0.366888 + 11 6 0 2.439859 -1.001165 -1.039405 + 12 1 0 2.972500 -2.278510 1.163813 + 13 1 0 3.000684 -0.971142 2.357165 + 14 1 0 0.801054 -1.998900 2.760351 + 15 1 0 0.519726 -2.152929 1.020941 + 16 1 0 0.632857 0.420196 2.659899 + 17 8 0 3.368680 -1.768606 -1.262687 + 18 8 0 1.510982 -0.698886 -1.853223 + 19 1 0 0.356901 -0.043658 -1.544245 + 20 8 0 -0.563901 1.758400 -1.237220 + 21 7 0 -0.599202 0.516011 -1.260879 + 22 1 0 -4.641107 0.346508 0.862466 + 23 1 0 -2.709406 -3.334149 -0.175056 + 24 1 0 -4.605691 -2.123560 0.855969 + 25 6 0 -1.698506 -0.155066 -0.715531 + 26 6 0 -3.788008 -1.570700 0.413643 + 27 6 0 -1.671339 -1.550896 -0.729599 + 28 6 0 -2.765720 0.538545 -0.146301 + 29 6 0 -3.807331 -0.180752 0.418517 + 30 6 0 -2.721352 -2.252579 -0.165428 + 31 1 0 -0.831688 -2.061849 -1.184487 + 32 1 0 -2.773158 1.619297 -0.162722 + 33 1 0 2.081190 2.174507 -0.207789 + 34 6 0 0.115996 4.024155 0.185425 + 35 1 0 -0.731977 4.214517 -0.477792 + 36 1 0 -0.004072 4.670101 1.057130 + 37 1 0 1.027792 4.310711 -0.337454 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4920351 0.3368961 0.2635992 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.2530030986 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.2503017995 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.2430368595 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45894 LenP2D= 93749. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.14D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999994 -0.000401 -0.003371 0.000274 Ang= -0.39 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20031168. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 829. + Iteration 1 A*A^-1 deviation from orthogonality is 5.75D-15 for 1464 1239. + Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 829. + Iteration 1 A^-1*A deviation from orthogonality is 5.65D-15 for 1859 1858. + Error on total polarization charges = 0.04370 + SCF Done: E(RM062X) = -879.405051400 A.U. after 13 cycles + NFock= 13 Conv=0.26D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.56 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45894 LenP2D= 93749. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000242946 -0.000009782 -0.000200043 + 2 6 -0.000346942 -0.000014786 -0.000246845 + 3 6 -0.000270192 -0.000211786 -0.000266445 + 4 7 0.001072649 0.000559490 0.000862745 + 5 6 -0.001532881 -0.000650614 0.000019709 + 6 6 0.000370687 -0.000440790 -0.000319469 + 7 6 -0.000027592 -0.000017776 0.000071066 + 8 6 -0.000212417 0.000095521 -0.000235694 + 9 1 -0.000038829 0.000071071 0.000034574 + 10 1 -0.000061229 -0.000036801 -0.000152387 + 11 6 0.000421910 0.000201480 -0.000513098 + 12 1 0.000159879 -0.000055650 0.000249617 + 13 1 -0.000161120 0.000344262 -0.000032278 + 14 1 0.000054941 -0.000151661 -0.000048826 + 15 1 0.000070553 0.000149948 0.000020300 + 16 1 -0.000057905 -0.000077864 0.000069721 + 17 8 0.000086643 0.000032532 0.000078384 + 18 8 -0.000064181 -0.000043452 -0.000047270 + 19 1 -0.000488920 0.000515770 0.000884526 + 20 8 0.000626999 0.000523479 0.000191982 + 21 7 0.000536698 -0.000525730 -0.000575767 + 22 1 -0.000006375 -0.000010699 0.000003665 + 23 1 0.000012962 -0.000001058 0.000039767 + 24 1 -0.000014279 -0.000000335 -0.000019613 + 25 6 0.000070232 -0.000312406 0.000443833 + 26 6 0.000027421 -0.000007453 -0.000041950 + 27 6 -0.000053361 0.000125261 -0.000167561 + 28 6 0.000037503 0.000013136 -0.000184624 + 29 6 0.000016346 -0.000027071 0.000035975 + 30 6 -0.000066544 0.000003862 0.000009269 + 31 1 0.000004811 0.000024646 -0.000002025 + 32 1 0.000105666 -0.000009271 0.000083799 + 33 1 0.000002660 -0.000077369 -0.000062962 + 34 6 -0.000068238 0.000030573 0.000009516 + 35 1 -0.000086252 0.000048197 0.000183300 + 36 1 0.000203847 0.000002990 -0.000031533 + 37 1 -0.000082202 -0.000059864 -0.000143361 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001532881 RMS 0.000304337 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004539095 RMS 0.000579453 + Search for a saddle point. + Step number 33 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.18063 -0.00256 0.00294 0.00354 0.00564 + Eigenvalues --- 0.01191 0.01487 0.01605 0.01683 0.01806 + Eigenvalues --- 0.01850 0.01877 0.02093 0.02191 0.02311 + Eigenvalues --- 0.02376 0.02430 0.02631 0.02714 0.02865 + Eigenvalues --- 0.02889 0.03277 0.03599 0.03930 0.04050 + Eigenvalues --- 0.04190 0.04310 0.04378 0.04578 0.05256 + Eigenvalues --- 0.05489 0.05559 0.05594 0.05842 0.05941 + Eigenvalues --- 0.06031 0.06786 0.07152 0.07474 0.08899 + Eigenvalues --- 0.09342 0.10131 0.10453 0.10734 0.10809 + Eigenvalues --- 0.11249 0.11515 0.12043 0.12057 0.12316 + Eigenvalues --- 0.13271 0.14252 0.14598 0.14850 0.16064 + Eigenvalues --- 0.17104 0.17871 0.18535 0.18841 0.19014 + Eigenvalues --- 0.20477 0.21397 0.22025 0.22388 0.23273 + Eigenvalues --- 0.24308 0.24644 0.26848 0.27442 0.27480 + Eigenvalues --- 0.29761 0.30536 0.31656 0.32033 0.32475 + Eigenvalues --- 0.32615 0.32889 0.33076 0.33329 0.33368 + Eigenvalues --- 0.33539 0.33786 0.34132 0.34276 0.35202 + Eigenvalues --- 0.35405 0.35542 0.35576 0.35736 0.35779 + Eigenvalues --- 0.35818 0.36577 0.38999 0.41065 0.42258 + Eigenvalues --- 0.44294 0.45321 0.46503 0.50651 0.51959 + Eigenvalues --- 0.53620 0.60097 0.78566 1.12428 2.43629 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 D11 + 1 -0.39606 -0.35659 0.26995 0.26515 0.23966 + R4 R2 D4 A65 D1 + 1 0.22458 -0.21905 0.15769 0.15729 -0.14319 + RFO step: Lambda0=6.564376845D-05 Lambda=-2.66248259D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.02588824 RMS(Int)= 0.00099939 + Iteration 2 RMS(Cart)= 0.00216667 RMS(Int)= 0.00002188 + Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00002182 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002182 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04785 0.00004 0.00000 0.00010 0.00010 2.04794 + R2 2.59858 0.00037 0.00000 -0.00308 -0.00308 2.59550 + R3 2.81114 0.00002 0.00000 0.00019 0.00019 2.81133 + R4 2.51141 -0.00011 0.00000 0.00330 0.00330 2.51470 + R5 2.04986 0.00002 0.00000 0.00008 0.00008 2.04995 + R6 2.78049 0.00021 0.00000 -0.00301 -0.00298 2.77751 + R7 2.78567 0.00006 0.00000 -0.00115 -0.00116 2.78451 + R8 2.89165 -0.00005 0.00000 -0.00189 -0.00187 2.88978 + R9 2.05920 -0.00006 0.00000 0.00090 0.00090 2.06010 + R10 2.93799 -0.00061 0.00000 -0.00217 -0.00217 2.93582 + R11 2.88549 0.00002 0.00000 0.00060 0.00059 2.88608 + R12 2.05180 0.00003 0.00000 -0.00014 -0.00014 2.05166 + R13 2.06109 -0.00000 0.00000 0.00030 0.00030 2.06139 + R14 2.87417 0.00010 0.00000 0.00222 0.00219 2.87636 + R15 2.05485 0.00001 0.00000 -0.00002 -0.00002 2.05483 + R16 2.06403 -0.00013 0.00000 -0.00050 -0.00050 2.06354 + R17 2.05638 0.00004 0.00000 0.00026 0.00026 2.05664 + R18 2.06577 0.00000 0.00000 0.00011 0.00011 2.06588 + R19 2.31561 0.00002 0.00000 -0.00172 -0.00172 2.31389 + R20 2.40262 -0.00089 0.00000 0.00294 0.00294 2.40555 + R21 2.57495 -0.00026 0.00000 -0.03943 -0.03943 2.53552 + R22 2.16095 -0.00117 0.00000 0.01650 0.01650 2.17745 + R23 2.34915 0.00059 0.00000 -0.00236 -0.00236 2.34679 + R24 2.64306 0.00008 0.00000 0.00238 0.00238 2.64545 + R25 2.04429 -0.00000 0.00000 -0.00004 -0.00004 2.04426 + R26 2.04408 0.00000 0.00000 -0.00005 -0.00005 2.04403 + R27 2.04397 0.00000 0.00000 0.00005 0.00005 2.04402 + R28 2.63837 -0.00012 0.00000 -0.00100 -0.00100 2.63737 + R29 2.63484 -0.00015 0.00000 -0.00052 -0.00052 2.63432 + R30 2.62689 -0.00001 0.00000 0.00021 0.00021 2.62710 + R31 2.63075 -0.00005 0.00000 -0.00033 -0.00033 2.63042 + R32 2.61382 0.00003 0.00000 0.00037 0.00037 2.61420 + R33 2.04668 -0.00001 0.00000 -0.00002 -0.00002 2.04666 + R34 2.61941 0.00003 0.00000 -0.00009 -0.00009 2.61932 + R35 2.04261 -0.00001 0.00000 -0.00001 -0.00001 2.04260 + R36 2.06591 -0.00001 0.00000 -0.00111 -0.00111 2.06480 + R37 2.06277 -0.00002 0.00000 0.00074 0.00074 2.06351 + R38 2.05875 0.00000 0.00000 0.00017 0.00017 2.05892 + A1 2.07516 0.00009 0.00000 0.00296 0.00288 2.07805 + A2 2.05671 -0.00003 0.00000 0.00023 0.00015 2.05686 + A3 2.13289 -0.00005 0.00000 0.00103 0.00095 2.13384 + A4 2.16050 -0.00010 0.00000 0.00301 0.00300 2.16350 + A5 2.08695 0.00008 0.00000 0.00051 0.00051 2.08746 + A6 2.02043 -0.00003 0.00000 -0.00287 -0.00287 2.01756 + A7 2.12720 0.00037 0.00000 0.00224 0.00219 2.12939 + A8 2.15435 -0.00009 0.00000 0.00164 0.00159 2.15594 + A9 1.94435 -0.00014 0.00000 0.00088 0.00088 1.94523 + A10 1.80356 0.00028 0.00000 0.00032 0.00025 1.80381 + A11 1.90365 0.00033 0.00000 -0.00256 -0.00254 1.90111 + A12 2.00793 -0.00126 0.00000 0.01089 0.01080 2.01873 + A13 1.96197 -0.00033 0.00000 -0.00678 -0.00677 1.95520 + A14 1.94687 0.00107 0.00000 0.01052 0.01044 1.95730 + A15 1.84305 -0.00012 0.00000 -0.01235 -0.01229 1.83075 + A16 1.79225 -0.00020 0.00000 -0.00145 -0.00143 1.79081 + A17 1.93535 0.00029 0.00000 0.00826 0.00824 1.94359 + A18 1.92245 -0.00018 0.00000 -0.00811 -0.00814 1.91431 + A19 1.98785 -0.00011 0.00000 0.00379 0.00377 1.99162 + A20 1.92398 0.00020 0.00000 -0.00463 -0.00468 1.91930 + A21 1.89997 -0.00001 0.00000 0.00150 0.00154 1.90150 + A22 1.79490 0.00028 0.00000 0.00044 0.00043 1.79533 + A23 1.98235 -0.00006 0.00000 -0.00139 -0.00139 1.98096 + A24 1.92199 -0.00016 0.00000 -0.00040 -0.00039 1.92160 + A25 1.95164 0.00004 0.00000 0.00301 0.00301 1.95465 + A26 1.91804 -0.00016 0.00000 -0.00133 -0.00133 1.91672 + A27 1.89339 0.00006 0.00000 -0.00034 -0.00034 1.89304 + A28 1.80246 -0.00004 0.00000 -0.00003 -0.00005 1.80241 + A29 1.95080 0.00007 0.00000 -0.00125 -0.00125 1.94955 + A30 1.88886 0.00001 0.00000 0.00390 0.00391 1.89276 + A31 1.97958 -0.00001 0.00000 -0.00083 -0.00083 1.97876 + A32 1.94806 0.00001 0.00000 0.00034 0.00034 1.94839 + A33 1.89183 -0.00003 0.00000 -0.00177 -0.00177 1.89006 + A34 2.00606 0.00185 0.00000 0.00188 0.00186 2.00791 + A35 2.07962 -0.00393 0.00000 -0.00183 -0.00185 2.07776 + A36 2.19697 0.00208 0.00000 -0.00040 -0.00042 2.19655 + A37 2.19934 -0.00454 0.00000 -0.02450 -0.02450 2.17483 + A38 2.06021 -0.00058 0.00000 -0.00512 -0.00512 2.05509 + A39 2.11641 0.00004 0.00000 0.00430 0.00430 2.12072 + A40 2.08797 0.00051 0.00000 0.00019 0.00020 2.08817 + A41 2.04932 0.00003 0.00000 -0.00112 -0.00113 2.04818 + A42 2.12010 -0.00011 0.00000 0.00015 0.00014 2.12025 + A43 2.11338 0.00007 0.00000 0.00114 0.00113 2.11451 + A44 2.09341 0.00000 0.00000 -0.00038 -0.00038 2.09302 + A45 2.09321 -0.00000 0.00000 -0.00032 -0.00032 2.09289 + A46 2.09655 -0.00000 0.00000 0.00071 0.00071 2.09726 + A47 2.08093 -0.00001 0.00000 -0.00037 -0.00037 2.08056 + A48 2.08400 -0.00002 0.00000 0.00026 0.00026 2.08427 + A49 2.11824 0.00003 0.00000 0.00011 0.00011 2.11835 + A50 2.07531 -0.00003 0.00000 -0.00051 -0.00051 2.07479 + A51 2.09031 -0.00003 0.00000 -0.00060 -0.00060 2.08971 + A52 2.11750 0.00006 0.00000 0.00116 0.00116 2.11866 + A53 2.09381 -0.00001 0.00000 -0.00026 -0.00026 2.09355 + A54 2.08687 0.00002 0.00000 0.00068 0.00068 2.08755 + A55 2.10249 -0.00001 0.00000 -0.00042 -0.00042 2.10207 + A56 2.09662 0.00000 0.00000 0.00003 0.00003 2.09664 + A57 2.08890 0.00003 0.00000 0.00051 0.00051 2.08941 + A58 2.09767 -0.00003 0.00000 -0.00054 -0.00054 2.09713 + A59 1.91845 -0.00001 0.00000 0.00139 0.00138 1.91983 + A60 1.94368 0.00006 0.00000 0.00135 0.00134 1.94502 + A61 1.94352 -0.00004 0.00000 -0.00193 -0.00193 1.94159 + A62 1.87141 -0.00001 0.00000 -0.00042 -0.00043 1.87098 + A63 1.88831 0.00002 0.00000 0.00160 0.00161 1.88992 + A64 1.89619 -0.00001 0.00000 -0.00194 -0.00194 1.89426 + A65 3.11756 -0.00226 0.00000 0.01421 0.01423 3.13179 + A66 3.14931 -0.00023 0.00000 -0.02552 -0.02554 3.12377 + D1 0.24419 0.00019 0.00000 -0.01955 -0.01957 0.22462 + D2 -3.09263 -0.00012 0.00000 -0.01578 -0.01579 -3.10842 + D3 -3.10697 0.00021 0.00000 0.00420 0.00421 -3.10276 + D4 -0.16060 -0.00010 0.00000 0.00797 0.00798 -0.15262 + D5 -1.16773 0.00020 0.00000 0.09759 0.09759 -1.07015 + D6 0.90364 0.00021 0.00000 0.09880 0.09880 1.00244 + D7 3.02308 0.00020 0.00000 0.09591 0.09591 3.11899 + D8 2.18132 0.00017 0.00000 0.07377 0.07377 2.25509 + D9 -2.03049 0.00018 0.00000 0.07498 0.07498 -1.95551 + D10 0.08895 0.00017 0.00000 0.07209 0.07209 0.16104 + D11 3.06435 -0.00055 0.00000 0.00010 0.00008 3.06444 + D12 -0.46536 -0.00012 0.00000 0.01581 0.01582 -0.44954 + D13 0.11120 -0.00026 0.00000 -0.00386 -0.00387 0.10734 + D14 2.86468 0.00017 0.00000 0.01186 0.01187 2.87655 + D15 2.59353 0.00034 0.00000 0.00263 0.00262 2.59615 + D16 0.50311 0.00041 0.00000 0.01151 0.01150 0.51462 + D17 -1.56333 0.00115 0.00000 0.02212 0.02213 -1.54120 + D18 -0.20199 -0.00004 0.00000 -0.01150 -0.01151 -0.21350 + D19 -2.29241 0.00003 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-0.00004 0.00000 -0.00482 -0.00483 -3.10937 + D73 0.04951 -0.00010 0.00000 -0.00943 -0.00943 0.04007 + D74 0.00641 0.00002 0.00000 0.00160 0.00160 0.00801 + D75 -3.12273 -0.00004 0.00000 -0.00301 -0.00301 -3.12574 + D76 -0.00258 0.00001 0.00000 0.00046 0.00046 -0.00212 + D77 -3.14064 0.00001 0.00000 0.00097 0.00097 -3.13966 + D78 3.13343 0.00002 0.00000 0.00101 0.00102 3.13444 + D79 -0.00463 0.00002 0.00000 0.00153 0.00153 -0.00310 + D80 0.00147 -0.00001 0.00000 -0.00121 -0.00121 0.00026 + D81 -3.13876 -0.00001 0.00000 -0.00095 -0.00094 -3.13971 + D82 -3.13454 -0.00002 0.00000 -0.00176 -0.00176 -3.13630 + D83 0.00842 -0.00001 0.00000 -0.00150 -0.00150 0.00692 + D84 3.13820 0.00002 0.00000 0.00177 0.00177 3.13998 + D85 -0.00474 0.00001 0.00000 0.00151 0.00151 -0.00323 + D86 0.00056 0.00002 0.00000 0.00187 0.00187 0.00243 + D87 3.14080 0.00001 0.00000 0.00161 0.00161 -3.14078 + D88 -3.14078 -0.00002 0.00000 -0.00105 -0.00105 3.14136 + D89 -0.00271 -0.00002 0.00000 -0.00156 -0.00156 -0.00427 + D90 -0.01184 0.00004 0.00000 0.00362 0.00362 -0.00822 + D91 3.12623 0.00004 0.00000 0.00311 0.00311 3.12934 + Item Value Threshold Converged? + Maximum Force 0.004539 0.000450 NO + RMS Force 0.000579 0.000300 NO + Maximum Displacement 0.178953 0.001800 NO + RMS Displacement 0.026127 0.001200 NO + Predicted change in Energy=-2.392484D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.282395 2.326125 1.179558 + 2 6 0 0.491859 2.597251 0.471403 + 3 6 0 1.484985 1.691387 0.189353 + 4 7 0 1.439730 0.407106 0.534898 + 5 6 0 2.482238 -0.546057 0.128756 + 6 6 0 2.513846 -1.548032 1.283536 + 7 6 0 1.058715 -1.568666 1.746851 + 8 6 0 0.660017 -0.101364 1.677134 + 9 1 0 -0.408284 0.049470 1.534171 + 10 1 0 3.427376 -0.012952 0.024077 + 11 6 0 2.261393 -1.240530 -1.243289 + 12 1 0 2.889750 -2.513534 0.959151 + 13 1 0 3.153547 -1.168799 2.081596 + 14 1 0 0.927281 -1.979378 2.745053 + 15 1 0 0.451438 -2.150831 1.050640 + 16 1 0 0.966274 0.442602 2.574594 + 17 8 0 3.076601 -2.110987 -1.520844 + 18 8 0 1.311309 -0.842958 -1.991430 + 19 1 0 0.273088 -0.101664 -1.575689 + 20 8 0 -0.457764 1.786119 -1.252407 + 21 7 0 -0.608298 0.553666 -1.227263 + 22 1 0 -4.426472 0.820869 1.269995 + 23 1 0 -2.971870 -3.049362 0.147640 + 24 1 0 -4.634935 -1.639692 1.317783 + 25 6 0 -1.709831 0.004128 -0.560642 + 26 6 0 -3.811956 -1.178042 0.789056 + 27 6 0 -1.821096 -1.386974 -0.544659 + 28 6 0 -2.645062 0.809880 0.086974 + 29 6 0 -3.694085 0.206910 0.763144 + 30 6 0 -2.876859 -1.972015 0.131221 + 31 1 0 -1.082786 -1.985719 -1.063689 + 32 1 0 -2.544833 1.885393 0.047465 + 33 1 0 2.281400 1.964964 -0.494486 + 34 6 0 0.559653 4.014656 0.024649 + 35 1 0 -0.367381 4.291080 -0.483356 + 36 1 0 0.679335 4.694559 0.870693 + 37 1 0 1.387739 4.171813 -0.665755 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083725 0.000000 + 3 C 2.122977 1.373478 0.000000 + 4 N 2.657807 2.387306 1.330724 0.000000 + 5 C 4.122719 3.736228 2.450375 1.469793 0.000000 + 6 C 4.779003 4.683093 3.570661 2.353029 1.529205 + 7 C 4.158100 4.393513 3.638055 2.348974 2.385452 + 8 C 2.651118 2.960504 2.471440 1.473498 2.432224 + 9 H 2.307544 2.903604 2.844097 2.131104 3.268786 + 10 H 4.535286 3.953546 2.589396 2.094785 1.090158 + 11 C 5.006204 4.560700 3.354312 2.559645 1.553568 + 12 H 5.790802 5.666384 4.499702 3.288265 2.174073 + 13 H 4.983359 4.884715 3.813836 2.795160 2.156861 + 14 H 4.738296 5.128802 4.507455 3.292825 3.364121 + 15 H 4.538532 4.783454 4.070955 2.790296 2.747603 + 16 H 2.655741 3.048113 2.741879 2.094226 3.042650 + 17 O 6.185709 5.728651 4.462742 3.639534 2.350203 + 18 O 4.757956 4.309534 3.347967 2.821610 2.440166 + 19 H 3.714041 3.394493 2.792686 2.464645 2.825413 + 20 O 2.497362 2.128671 2.421140 2.949004 3.998783 + 21 N 3.006761 2.876118 2.771830 2.705755 3.549590 + 22 H 4.409915 5.289921 6.072142 5.926542 7.134507 + 23 H 6.098687 6.632230 6.506918 5.617771 6.001182 + 24 H 5.889941 6.704629 7.058530 6.457851 7.298217 + 25 C 3.233812 3.554833 3.690011 3.358919 4.283855 + 26 C 4.988935 5.733808 6.053994 5.491584 6.360211 + 27 C 4.373515 4.717647 4.576598 3.875197 4.436137 + 28 C 3.012464 3.630806 4.224314 4.128970 5.303727 + 29 C 4.037834 4.829178 5.418087 5.142785 6.254308 + 30 C 5.128768 5.687017 5.696452 4.945312 5.545564 + 31 H 4.925929 5.083269 4.656680 3.826771 4.025413 + 32 H 2.567977 3.147692 4.036979 4.277811 5.584800 + 33 H 3.083165 2.129598 1.084785 2.048161 2.594993 + 34 C 2.212237 1.487691 2.506182 3.748241 4.950482 + 35 H 2.575569 2.125774 3.262239 4.403152 5.647380 + 36 H 2.574840 2.143195 3.183134 4.367290 5.591510 + 37 H 3.098563 2.138919 2.625487 3.951872 4.907899 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527250 0.000000 + 8 C 2.384208 1.522102 0.000000 + 9 H 3.339711 2.194466 1.088327 0.000000 + 10 H 2.185690 3.316437 3.224700 4.122689 0.000000 + 11 C 2.557955 3.239606 3.520082 4.062704 2.114872 + 12 H 1.085691 2.205887 3.362406 4.216238 2.723292 + 13 H 1.090842 2.158766 2.742389 3.804010 2.375784 + 14 H 2.199836 1.087367 2.176883 2.714073 4.185811 + 15 H 2.161281 1.091976 2.153211 2.411275 3.805334 + 16 H 2.832743 2.176902 1.093219 1.768175 3.573470 + 17 O 2.915160 3.878635 4.483919 5.113229 2.628988 + 18 O 3.559301 3.816438 3.799014 4.022846 3.037913 + 19 H 3.910005 3.715989 3.275755 3.187215 3.537889 + 20 O 5.135955 4.748668 3.659814 3.283812 4.467705 + 21 N 4.524271 4.016040 3.236234 2.814203 4.263047 + 22 H 7.333477 6.002045 5.185427 4.100084 7.995655 + 23 H 5.799770 4.582090 4.921448 4.254081 7.084165 + 24 H 7.149450 5.710235 5.525586 4.556827 8.325912 + 25 C 4.863089 3.932309 3.261128 2.466643 5.170405 + 26 C 6.355877 4.979296 4.684705 3.694180 7.372283 + 27 C 4.707437 3.684745 3.570026 2.894987 5.455076 + 28 C 5.797055 4.704321 3.779223 2.770521 6.128256 + 29 C 6.472174 5.168119 4.459666 3.378722 7.163084 + 30 C 5.528769 4.273370 4.289367 3.485475 6.602483 + 31 H 4.317036 3.557962 3.755032 3.368356 5.041489 + 32 H 6.237508 5.272949 4.107808 3.185240 6.266701 + 33 H 3.944177 4.359483 3.408009 3.875431 2.343997 + 34 C 6.028861 5.864173 4.436485 4.351811 4.944236 + 35 H 6.746747 6.429945 5.001683 4.697164 5.760413 + 36 H 6.519648 6.335580 4.863291 4.816635 5.516263 + 37 H 6.146908 6.235545 4.927347 5.005905 4.706193 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.620327 0.000000 + 13 H 3.443247 1.771379 0.000000 + 14 H 4.269968 2.706668 2.460380 0.000000 + 15 H 3.060507 2.466838 3.054284 1.768292 0.000000 + 16 H 4.368810 3.879195 2.761127 2.428284 3.051784 + 17 O 1.224457 2.519391 3.724408 4.778574 3.674997 + 18 O 1.272964 3.740084 4.482137 4.886021 3.421126 + 19 H 2.315354 4.369148 4.776145 4.756321 3.335941 + 20 O 4.068723 5.880805 5.734866 5.663657 4.650834 + 21 N 3.384453 5.140473 5.297821 4.955160 3.691367 + 22 H 7.435961 8.046240 7.878716 6.219313 5.716041 + 23 H 5.709080 5.941738 6.693088 4.805705 3.652643 + 24 H 7.367344 7.583739 7.840000 5.752455 5.118966 + 25 C 4.217322 5.459353 5.657705 4.670790 3.451256 + 26 C 6.404678 6.835593 7.084418 5.189261 4.380784 + 27 C 4.144424 5.071751 5.629555 4.327439 2.879734 + 28 C 5.481522 6.514593 6.443412 5.254235 4.391216 + 29 C 6.448921 7.126438 7.107809 5.483142 4.777757 + 30 C 5.368983 5.850853 6.388655 4.615588 3.457581 + 31 H 3.430904 4.489044 5.339166 4.306614 2.617536 + 32 H 5.876840 7.050987 6.777707 5.853974 5.125925 + 33 H 3.291853 4.747641 4.149375 5.280728 4.761927 + 34 C 5.667502 6.994278 6.150409 6.592738 6.251208 + 35 H 6.171439 7.680658 6.984712 7.170594 6.672468 + 36 H 6.495931 7.539919 6.478193 6.936580 6.851547 + 37 H 5.512738 7.042033 6.260045 7.048602 6.618044 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.267534 0.000000 + 18 O 4.756079 2.223872 0.000000 + 19 H 4.242827 3.449649 1.341739 0.000000 + 20 O 4.298705 5.267944 3.253893 2.049971 0.000000 + 21 N 4.116520 4.556868 2.493872 1.152257 1.241868 + 22 H 5.561185 8.525296 6.806420 5.570893 4.800507 + 23 H 5.795938 6.344161 5.271571 4.710470 5.626965 + 24 H 6.106477 8.230899 6.851532 5.901389 5.982543 + 25 C 4.145299 5.320304 3.448477 2.230129 2.285105 + 26 C 5.352206 7.325179 5.838770 4.841300 4.919800 + 27 C 4.565799 5.046243 3.493002 2.664704 3.525352 + 28 C 4.400557 6.622233 4.764925 3.480080 2.744314 + 29 C 5.005582 7.512086 5.808948 4.615605 4.126757 + 30 C 5.154621 6.179993 4.829200 4.041524 4.678677 + 31 H 4.830372 4.186310 2.810392 2.377015 3.827928 + 32 H 4.560253 7.073271 5.144980 3.810997 2.460768 + 33 H 3.669659 4.277748 3.326611 3.077867 2.847709 + 34 C 4.407622 6.800521 5.312812 4.425753 2.762677 + 35 H 5.093180 7.343287 5.608086 4.571607 2.621915 + 36 H 4.589636 7.601434 6.265400 5.399405 3.776185 + 37 H 4.958277 6.561784 5.187598 4.509216 3.072714 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570137 0.000000 + 23 H 4.523123 4.284184 0.000000 + 24 H 5.244224 2.469838 2.474306 0.000000 + 25 C 1.399911 3.376158 3.379084 3.845368 0.000000 + 26 C 4.162665 2.145828 2.149185 1.081650 2.763719 + 27 C 2.388077 3.867238 2.137075 3.383821 1.395636 + 28 C 2.437473 2.138477 3.873529 3.387460 1.394023 + 29 C 3.688366 1.081774 3.391717 2.145405 2.393908 + 30 C 3.656626 3.390916 1.081653 2.146905 2.397033 + 31 H 2.588507 4.950076 2.483403 4.290559 2.146097 + 32 H 2.673686 2.483618 4.954210 4.290507 2.146201 + 33 H 3.298345 7.029787 7.290585 8.007093 4.447379 + 34 C 3.861327 6.050835 7.898552 7.786371 4.645154 + 35 H 3.818338 5.620750 7.814321 7.525302 4.492895 + 36 H 4.817304 6.421385 8.591997 8.280343 5.454996 + 37 H 4.170185 6.984340 8.474264 8.601198 5.193802 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405405 0.000000 + 28 C 2.409646 2.429824 0.000000 + 29 C 1.390200 2.785481 1.386083 0.000000 + 30 C 1.391958 1.383373 2.791885 2.411410 0.000000 + 31 H 3.396082 1.083046 3.402955 3.868309 2.155619 + 32 H 3.397085 3.403350 1.080896 2.156451 3.872576 + 33 H 6.975310 5.297969 5.093363 6.354432 6.519121 + 34 C 6.830768 5.930403 4.532623 5.756612 6.903709 + 35 H 6.587520 5.861514 4.199032 5.413055 6.775068 + 36 H 7.393632 6.726100 5.172675 6.267165 7.591873 + 37 H 7.600937 6.419610 5.304025 6.602055 7.521209 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284594 0.000000 + 33 H 5.220118 4.857218 0.000000 + 34 C 6.315583 3.764587 2.726748 0.000000 + 35 H 6.344036 3.287918 3.525192 1.092644 0.000000 + 36 H 7.174470 4.354811 3.446885 1.091963 1.758368 + 37 H 6.646581 4.604511 2.387079 1.089533 1.768598 + 36 37 + 36 H 0.000000 + 37 H 1.770812 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.650505 2.234189 1.206829 + 2 6 0 0.157195 2.595446 0.581070 + 3 6 0 1.251451 1.791619 0.373929 + 4 7 0 1.293448 0.498462 0.685068 + 5 6 0 2.452440 -0.344198 0.358028 + 6 6 0 2.470185 -1.374279 1.488110 + 7 6 0 0.986780 -1.539861 1.811511 + 8 6 0 0.462359 -0.112893 1.737082 + 9 1 0 -0.597625 -0.054381 1.497358 + 10 1 0 3.349899 0.274673 0.354840 + 11 6 0 2.423740 -1.013228 -1.043809 + 12 1 0 2.961882 -2.291658 1.179282 + 13 1 0 2.996047 -0.963777 2.351182 + 14 1 0 0.802653 -1.991199 2.783497 + 15 1 0 0.502449 -2.152593 1.048364 + 16 1 0 0.633267 0.428570 2.671285 + 17 8 0 3.337911 -1.797940 -1.262475 + 18 8 0 1.513801 -0.679874 -1.869233 + 19 1 0 0.377746 -0.048034 -1.536938 + 20 8 0 -0.550960 1.755580 -1.242219 + 21 7 0 -0.588682 0.514396 -1.258754 + 22 1 0 -4.628522 0.360439 0.872476 + 23 1 0 -2.725673 -3.327047 -0.193285 + 24 1 0 -4.612322 -2.109201 0.845751 + 25 6 0 -1.691337 -0.152157 -0.711389 + 26 6 0 -3.790403 -1.559415 0.407400 + 27 6 0 -1.674629 -1.547461 -0.736859 + 28 6 0 -2.752547 0.545982 -0.137163 + 29 6 0 -3.799081 -0.169334 0.423474 + 30 6 0 -2.729475 -2.245527 -0.176747 + 31 1 0 -0.839602 -2.061183 -1.197085 + 32 1 0 -2.748883 1.626855 -0.143155 + 33 1 0 2.078663 2.156561 -0.225485 + 34 6 0 0.134552 4.026261 0.174280 + 35 1 0 -0.763415 4.233709 -0.412654 + 36 1 0 0.112647 4.687854 1.042725 + 37 1 0 1.004521 4.278358 -0.431265 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4899991 0.3378367 0.2644608 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.4498163607 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.4471148315 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.4398341743 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45898 LenP2D= 93762. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.12D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999998 0.000406 -0.000139 0.002177 Ang= 0.25 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20062188. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 580. + Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1405 354. + Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 580. + Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1386 351. + Error on total polarization charges = 0.04380 + SCF Done: E(RM062X) = -879.405079725 A.U. after 11 cycles + NFock= 11 Conv=0.84D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45898 LenP2D= 93762. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000082641 -0.000018716 0.000129092 + 2 6 -0.000077836 -0.000183102 -0.000587245 + 3 6 0.000479660 -0.000008920 0.000750790 + 4 7 -0.000504241 0.000115152 -0.000394460 + 5 6 0.001157922 0.000014409 0.000056284 + 6 6 -0.000326422 0.000401527 0.000349051 + 7 6 0.000030558 -0.000040311 -0.000155151 + 8 6 -0.000059153 -0.000225339 0.000099661 + 9 1 -0.000124113 0.000025956 0.000027839 + 10 1 -0.000029889 0.000183351 0.000002278 + 11 6 0.000127591 0.000354687 0.000049442 + 12 1 -0.000048275 0.000084026 -0.000163425 + 13 1 0.000038051 -0.000200838 0.000067318 + 14 1 -0.000112450 0.000068353 0.000009327 + 15 1 -0.000068368 -0.000046742 -0.000125718 + 16 1 0.000191452 0.000036240 -0.000101647 + 17 8 -0.000169457 -0.000071844 -0.000070024 + 18 8 -0.000066366 -0.000565305 0.000380059 + 19 1 0.000061889 -0.000249876 -0.000810322 + 20 8 -0.000533592 -0.000566505 0.000021349 + 21 7 -0.000422182 0.000514512 0.000246171 + 22 1 0.000007467 0.000012558 0.000007373 + 23 1 -0.000013531 -0.000001347 -0.000034556 + 24 1 0.000001543 0.000004345 -0.000000228 + 25 6 0.000129194 0.000411533 -0.000373170 + 26 6 -0.000053477 0.000020421 0.000061085 + 27 6 0.000028545 -0.000120484 0.000164824 + 28 6 0.000101536 -0.000054425 0.000196925 + 29 6 -0.000027418 0.000005606 -0.000040300 + 30 6 0.000079379 0.000016541 -0.000034596 + 31 1 0.000020492 -0.000016888 0.000021434 + 32 1 -0.000058749 0.000035290 -0.000045917 + 33 1 0.000009296 0.000071395 0.000045858 + 34 6 0.000168216 0.000025479 0.000183418 + 35 1 -0.000029693 -0.000018174 0.000030502 + 36 1 0.000048661 -0.000012570 0.000057184 + 37 1 -0.000038881 0.000000006 -0.000020505 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001157922 RMS 0.000245366 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002330327 RMS 0.000343892 + Search for a saddle point. + Step number 34 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 10 12 13 14 + 15 16 17 18 19 + 20 21 22 23 24 + 25 26 27 28 29 + 30 31 32 33 34 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.18446 -0.00646 0.00174 0.00289 0.00455 + Eigenvalues --- 0.01271 0.01424 0.01564 0.01673 0.01805 + Eigenvalues --- 0.01865 0.01883 0.02088 0.02226 0.02302 + Eigenvalues --- 0.02374 0.02430 0.02634 0.02714 0.02865 + Eigenvalues --- 0.02889 0.03246 0.03606 0.03925 0.04046 + Eigenvalues --- 0.04190 0.04303 0.04360 0.04648 0.05298 + Eigenvalues --- 0.05482 0.05560 0.05597 0.05901 0.05932 + Eigenvalues --- 0.06093 0.06677 0.07115 0.07457 0.08895 + Eigenvalues --- 0.09338 0.10206 0.10457 0.10727 0.10804 + Eigenvalues --- 0.11267 0.11578 0.12050 0.12081 0.12316 + Eigenvalues --- 0.13292 0.14253 0.14625 0.14895 0.16062 + Eigenvalues --- 0.17115 0.17873 0.18549 0.18846 0.19016 + Eigenvalues --- 0.20496 0.21420 0.22091 0.22498 0.23279 + Eigenvalues --- 0.24313 0.24665 0.26862 0.27459 0.27491 + Eigenvalues --- 0.29776 0.30546 0.31666 0.32038 0.32480 + Eigenvalues --- 0.32615 0.32891 0.33075 0.33338 0.33371 + Eigenvalues --- 0.33544 0.33789 0.34134 0.34279 0.35204 + Eigenvalues --- 0.35405 0.35543 0.35576 0.35737 0.35779 + Eigenvalues --- 0.35818 0.36580 0.39006 0.41065 0.42295 + Eigenvalues --- 0.44340 0.45329 0.46506 0.50650 0.51977 + Eigenvalues --- 0.53630 0.60138 0.78568 1.12661 2.44540 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 D11 + 1 0.37343 0.36358 -0.26425 -0.25564 -0.25025 + R4 R2 D17 D4 A65 + 1 -0.22680 0.22302 0.19499 -0.15529 -0.14510 + RFO step: Lambda0=1.868865425D-05 Lambda=-6.46565816D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.04332907 RMS(Int)= 0.00060709 + Iteration 2 RMS(Cart)= 0.00143490 RMS(Int)= 0.00004060 + Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00004059 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04794 0.00003 0.00000 0.00030 0.00030 2.04825 + R2 2.59550 -0.00029 0.00000 -0.00189 -0.00189 2.59361 + R3 2.81133 -0.00007 0.00000 0.00011 0.00011 2.81144 + R4 2.51470 -0.00027 0.00000 -0.00087 -0.00087 2.51383 + R5 2.04995 -0.00000 0.00000 0.00033 0.00033 2.05027 + R6 2.77751 -0.00013 0.00000 0.00098 0.00097 2.77848 + R7 2.78451 -0.00005 0.00000 -0.00139 -0.00143 2.78308 + R8 2.88978 -0.00004 0.00000 0.00216 0.00220 2.89198 + R9 2.06010 0.00006 0.00000 0.00018 0.00018 2.06028 + R10 2.93582 0.00044 0.00000 -0.00102 -0.00102 2.93480 + R11 2.88608 0.00006 0.00000 -0.00034 -0.00032 2.88576 + R12 2.05166 -0.00004 0.00000 0.00004 0.00004 2.05169 + R13 2.06139 0.00000 0.00000 -0.00020 -0.00020 2.06119 + R14 2.87636 -0.00010 0.00000 -0.00305 -0.00306 2.87330 + R15 2.05483 -0.00000 0.00000 -0.00001 -0.00001 2.05482 + R16 2.06354 0.00014 0.00000 0.00053 0.00053 2.06406 + R17 2.05664 0.00012 0.00000 0.00073 0.00073 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Value Threshold Converged? + Maximum Force 0.002330 0.000450 NO + RMS Force 0.000344 0.000300 NO + Maximum Displacement 0.180591 0.001800 NO + RMS Displacement 0.042783 0.001200 NO + Predicted change in Energy=-2.838071D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.304607 2.326837 1.152656 + 2 6 0 0.474978 2.596295 0.449485 + 3 6 0 1.477866 1.695741 0.190814 + 4 7 0 1.438905 0.414625 0.546937 + 5 6 0 2.489420 -0.535382 0.152343 + 6 6 0 2.473680 -1.567594 1.282088 + 7 6 0 1.005343 -1.576522 1.701464 + 8 6 0 0.645071 -0.099559 1.675837 + 9 1 0 -0.418740 0.089950 1.542842 + 10 1 0 3.439324 -0.003413 0.094487 + 11 6 0 2.309930 -1.200845 -1.239362 + 12 1 0 2.843584 -2.529975 0.941851 + 13 1 0 3.096276 -1.221512 2.108106 + 14 1 0 0.831717 -2.024339 2.677000 + 15 1 0 0.408659 -2.114044 0.961153 + 16 1 0 0.974348 0.407150 2.587365 + 17 8 0 3.155630 -2.037277 -1.527706 + 18 8 0 1.351122 -0.825136 -1.989100 + 19 1 0 0.293238 -0.123454 -1.590586 + 20 8 0 -0.454765 1.765590 -1.276101 + 21 7 0 -0.601032 0.535763 -1.242953 + 22 1 0 -4.372565 0.832691 1.320131 + 23 1 0 -2.969113 -3.049093 0.172111 + 24 1 0 -4.602098 -1.626180 1.368698 + 25 6 0 -1.694782 -0.005623 -0.558033 + 26 6 0 -3.783833 -1.171112 0.827103 + 27 6 0 -1.816997 -1.395778 -0.539416 + 28 6 0 -2.612188 0.807237 0.106285 + 29 6 0 -3.654630 0.212823 0.799919 + 30 6 0 -2.865897 -1.972503 0.153896 + 31 1 0 -1.091645 -2.000459 -1.069794 + 32 1 0 -2.502566 1.882027 0.067165 + 33 1 0 2.282883 1.970148 -0.482821 + 34 6 0 0.541882 4.012684 -0.000813 + 35 1 0 -0.384694 4.286443 -0.511129 + 36 1 0 0.659189 4.694634 0.844188 + 37 1 0 1.370774 4.169583 -0.690227 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083887 0.000000 + 3 C 2.121470 1.372477 0.000000 + 4 N 2.657684 2.387119 1.330262 0.000000 + 5 C 4.123047 3.735461 2.450026 1.470306 0.000000 + 6 C 4.785627 4.693188 3.582161 2.353806 1.530370 + 7 C 4.153718 4.388751 3.634975 2.342130 2.384582 + 8 C 2.657632 2.966564 2.474256 1.472743 2.431583 + 9 H 2.273530 2.876791 2.829074 2.132624 3.283583 + 10 H 4.535064 3.958769 2.596867 2.093118 1.090254 + 11 C 5.000210 4.542854 3.335857 2.561111 1.553030 + 12 H 5.791733 5.668453 4.503988 3.286297 2.174202 + 13 H 5.006962 4.919134 3.847807 2.803761 2.159642 + 14 H 4.748431 5.141921 4.520800 3.294601 3.367324 + 15 H 4.501872 4.738512 4.031263 2.761730 2.734212 + 16 H 2.716490 3.100364 2.767211 2.092658 3.018798 + 17 O 6.180864 5.706590 4.438876 3.641856 2.349913 + 18 O 4.748369 4.291913 3.335102 2.824215 2.442429 + 19 H 3.726489 3.404696 2.808237 2.484167 2.833850 + 20 O 2.497280 2.128883 2.427299 2.955429 4.000394 + 21 N 3.005788 2.875402 2.779038 2.716565 3.555995 + 22 H 4.336912 5.231348 6.020611 5.877566 7.093813 + 23 H 6.079613 6.618845 6.503032 5.618582 6.009553 + 24 H 5.843068 6.667154 7.027697 6.429144 7.277292 + 25 C 3.209270 3.534534 3.677106 3.349263 4.277012 + 26 C 4.944355 5.698546 6.025711 5.465350 6.341385 + 27 C 4.359850 4.708261 4.576772 3.880544 4.445677 + 28 C 2.954489 3.584566 4.186302 4.093858 5.275524 + 29 C 3.976951 4.780943 5.377042 5.103805 6.223225 + 30 C 5.103142 5.667692 5.685565 4.938034 5.544794 + 31 H 4.927901 5.088484 4.674763 3.853587 4.057598 + 32 H 2.491420 3.085793 3.986707 4.233042 5.547166 + 33 H 3.081739 2.128327 1.084959 2.047523 2.593024 + 34 C 2.211133 1.487750 2.506195 3.748427 4.949875 + 35 H 2.571896 2.125657 3.267047 4.408627 5.652498 + 36 H 2.574978 2.143070 3.176553 4.360595 5.584036 + 37 H 3.098198 2.139305 2.628231 3.954102 4.908971 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527079 0.000000 + 8 C 2.377809 1.520484 0.000000 + 9 H 3.343881 2.197794 1.088713 0.000000 + 10 H 2.188498 3.313805 3.212127 4.122026 0.000000 + 11 C 2.553239 3.239064 3.533125 4.105173 2.118615 + 12 H 1.085710 2.205723 3.358439 4.227050 2.730649 + 13 H 1.090736 2.159488 2.730209 3.794047 2.378257 + 14 H 2.202372 1.087363 2.177601 2.705582 4.189646 + 15 H 2.160074 1.092255 2.150538 2.424982 3.793521 + 16 H 2.802028 2.172725 1.093645 1.769841 3.529746 + 17 O 2.929266 3.906861 4.507809 5.170056 2.616982 + 18 O 3.537237 3.782116 3.802201 4.055170 3.062213 + 19 H 3.884859 3.668255 3.285404 3.220376 3.570958 + 20 O 5.121547 4.708240 3.660923 3.279559 4.491305 + 21 N 4.500422 3.963809 3.236625 2.827124 4.289981 + 22 H 7.254921 5.905219 5.115886 4.029143 7.951533 + 23 H 5.748990 4.505962 4.901355 4.270469 7.095792 + 24 H 7.076550 5.617525 5.473362 4.525032 8.301894 + 25 C 4.816833 3.855350 3.236343 2.459897 5.175407 + 26 C 6.286548 4.885189 4.635059 3.664207 7.353519 + 27 C 4.664473 3.608298 3.556587 2.915186 5.474433 + 28 C 5.734840 4.616647 3.727668 2.718347 6.105578 + 29 C 6.399888 5.072464 4.399119 3.322352 7.132221 + 30 C 5.472463 4.187872 4.260414 3.488762 6.605804 + 31 H 4.293048 3.500993 3.764053 3.412987 5.086592 + 32 H 6.175675 5.190176 4.052423 3.119535 6.233915 + 33 H 3.958147 4.356842 3.409680 3.864870 2.359149 + 34 C 6.042945 5.861037 4.442110 4.323598 4.953109 + 35 H 6.756899 6.418888 5.008019 4.672314 5.778647 + 36 H 6.534496 6.338938 4.865811 4.780498 5.510249 + 37 H 6.166168 6.234697 4.934620 4.983208 4.723195 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.609419 0.000000 + 13 H 3.438650 1.770897 0.000000 + 14 H 4.266281 2.704445 2.469089 0.000000 + 15 H 3.048120 2.470270 3.055389 1.769507 0.000000 + 16 H 4.360421 3.850774 2.717500 2.437318 3.053029 + 17 O 1.223916 2.537486 3.726677 4.804196 3.707582 + 18 O 1.273804 3.704645 4.470992 4.845654 3.354626 + 19 H 2.313261 4.325373 4.768970 4.702725 3.238386 + 20 O 4.055197 5.852376 5.743303 5.625443 4.560961 + 21 N 3.389620 5.102696 5.290340 4.896216 3.591523 + 22 H 7.439221 7.970158 7.786156 6.090013 5.627806 + 23 H 5.768585 5.886378 6.623978 4.665930 3.592527 + 24 H 7.399933 7.512471 7.744381 5.603260 5.050919 + 25 C 4.234440 5.405440 5.616130 4.574260 3.343326 + 26 C 6.434680 6.766265 6.998529 5.045138 4.299311 + 27 C 4.190400 5.020117 5.583905 4.213800 2.778697 + 28 C 5.483649 6.449853 6.380413 5.146541 4.288379 + 29 C 6.460117 7.054777 7.024486 5.353096 4.685149 + 30 C 5.415331 5.790495 6.319053 4.476728 3.375561 + 31 H 3.498406 4.451194 5.314554 4.211693 2.527560 + 32 H 5.862698 6.986570 6.718961 5.760936 5.024244 + 33 H 3.260105 4.753439 4.190609 5.295874 4.720000 + 34 C 5.642772 6.999488 6.194293 6.610623 6.203218 + 35 H 6.156432 7.680917 7.022472 7.174246 6.615381 + 36 H 6.467055 7.548250 6.522090 6.966604 6.814289 + 37 H 5.479513 7.051023 6.314422 7.070607 6.567853 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.259945 0.000000 + 18 O 4.754421 2.222256 0.000000 + 19 H 4.266231 3.443830 1.330523 0.000000 + 20 O 4.337522 5.249768 3.237508 2.055941 0.000000 + 21 N 4.143634 4.562251 2.493930 1.164102 1.238938 + 22 H 5.511483 8.545209 6.816156 5.581773 4.791646 + 23 H 5.773210 6.436274 5.318012 4.723283 5.621427 + 24 H 6.059400 8.290988 6.881664 5.914377 5.974900 + 25 C 4.145861 5.347372 3.463681 2.243273 2.278258 + 26 C 5.313165 7.379127 5.866725 4.854412 4.912269 + 27 C 4.562775 5.110309 3.530466 2.678966 3.520316 + 28 C 4.379391 6.635428 4.771069 3.490996 2.735673 + 29 C 4.965900 7.540586 5.823533 4.627446 4.118262 + 30 C 5.131472 6.252261 4.867456 4.054914 4.672450 + 31 H 4.841458 4.272046 2.862449 2.390036 3.825089 + 32 H 4.540441 7.065391 5.138859 3.819242 2.451818 + 33 H 3.685277 4.232367 3.309179 3.093380 2.857596 + 34 C 4.459323 6.764991 5.292698 4.438112 2.769313 + 35 H 5.147483 7.318249 5.596936 4.590426 2.635297 + 36 H 4.639020 7.561529 6.242928 5.410731 3.783625 + 37 H 5.005563 6.512465 5.160879 4.516846 3.074902 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569685 0.000000 + 23 H 4.523429 4.284375 0.000000 + 24 H 5.244353 2.470038 2.474498 0.000000 + 25 C 1.399465 3.376505 3.379311 3.845904 0.000000 + 26 C 4.162785 2.145904 2.149325 1.081650 2.764254 + 27 C 2.388385 3.867158 2.137076 3.383898 1.395641 + 28 C 2.436983 2.138456 3.873372 3.387468 1.394164 + 29 C 3.688100 1.081797 3.391780 2.145491 2.394318 + 30 C 3.656801 3.391056 1.081680 2.147109 2.397284 + 31 H 2.589036 4.950042 2.483314 4.290642 2.145938 + 32 H 2.672951 2.483531 4.954253 4.290633 2.146301 + 33 H 3.309415 6.988521 7.294188 7.985277 4.441975 + 34 C 3.864989 6.000753 7.888326 7.754538 4.632488 + 35 H 3.827528 5.584356 7.807441 7.501956 4.487801 + 36 H 4.820842 6.360792 8.577970 8.240687 5.440571 + 37 H 4.171112 6.939908 8.466849 8.573519 5.181453 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405472 0.000000 + 28 C 2.409605 2.429513 0.000000 + 29 C 1.390219 2.785375 1.386053 0.000000 + 30 C 1.392136 1.383287 2.791700 2.411451 0.000000 + 31 H 3.396162 1.083087 3.402701 3.868248 2.155498 + 32 H 3.397177 3.403226 1.081074 2.156484 3.872587 + 33 H 6.956181 5.304873 5.065681 6.323581 6.516121 + 34 C 6.802131 5.925019 4.498279 5.717589 6.889074 + 35 H 6.567337 5.860028 4.177057 5.385695 6.765577 + 36 H 7.358513 6.718554 5.134029 6.220742 7.573206 + 37 H 7.575968 6.415440 5.272930 6.567433 7.509137 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284516 0.000000 + 33 H 5.243824 4.817756 0.000000 + 34 C 6.322105 3.716582 2.726787 0.000000 + 35 H 6.351144 3.255921 3.532987 1.092662 0.000000 + 36 H 7.180043 4.302467 3.438046 1.092174 1.758749 + 37 H 6.654097 4.561724 2.390079 1.089482 1.768446 + 36 37 + 36 H 0.000000 + 37 H 1.771005 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.681017 2.216715 1.198200 + 2 6 0 0.141151 2.580812 0.592987 + 3 6 0 1.240700 1.779355 0.413116 + 4 7 0 1.277256 0.485140 0.718514 + 5 6 0 2.442535 -0.355635 0.407030 + 6 6 0 2.399380 -1.433897 1.492167 + 7 6 0 0.901720 -1.583777 1.750081 + 8 6 0 0.417932 -0.142374 1.736730 + 9 1 0 -0.638645 -0.036784 1.496334 + 10 1 0 3.342933 0.255856 0.470419 + 11 6 0 2.468602 -0.972360 -1.018057 + 12 1 0 2.885819 -2.346228 1.160815 + 13 1 0 2.899432 -1.073406 2.392000 + 14 1 0 0.667012 -2.086705 2.685140 + 15 1 0 0.435170 -2.136432 0.931591 + 16 1 0 0.604379 0.349786 2.695414 + 17 8 0 3.409911 -1.721818 -1.242157 + 18 8 0 1.564190 -0.645696 -1.853464 + 19 1 0 0.412985 -0.052926 -1.547452 + 20 8 0 -0.526613 1.751476 -1.250498 + 21 7 0 -0.567091 0.513458 -1.275804 + 22 1 0 -4.597348 0.382030 0.874028 + 23 1 0 -2.746477 -3.315077 -0.249157 + 24 1 0 -4.614107 -2.087188 0.812627 + 25 6 0 -1.674721 -0.146808 -0.732014 + 26 6 0 -3.786797 -1.542131 0.378531 + 27 6 0 -1.675788 -1.541796 -0.774697 + 28 6 0 -2.724304 0.556774 -0.142912 + 29 6 0 -3.777366 -0.152378 0.413242 + 30 6 0 -2.736765 -2.233862 -0.218950 + 31 1 0 -0.848727 -2.060021 -1.244260 + 32 1 0 -2.705904 1.637644 -0.132847 + 33 1 0 2.084539 2.149215 -0.159835 + 34 6 0 0.130254 4.016145 0.201705 + 35 1 0 -0.758315 4.233553 -0.395864 + 36 1 0 0.098297 4.667961 1.077467 + 37 1 0 1.009704 4.271704 -0.388404 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4936975 0.3386236 0.2655805 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1535.5340983054 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1535.5313960055 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1535.5241661030 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45925 LenP2D= 93891. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.07D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999958 -0.006376 0.006623 0.000671 Ang= -1.06 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20108763. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 765. + Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 2005 739. + Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 589. + Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2572 2551. + Error on total polarization charges = 0.04363 + SCF Done: E(RM062X) = -879.404987387 A.U. after 12 cycles + NFock= 12 Conv=0.59D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.54 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45925 LenP2D= 93891. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000218618 0.000053964 -0.000062104 + 2 6 0.000066975 0.000282649 0.000717314 + 3 6 0.000906530 0.000468024 0.000315550 + 4 7 -0.001136996 -0.000934019 -0.001135202 + 5 6 0.001052160 0.000550535 0.000447882 + 6 6 -0.000197087 -0.000028249 -0.000037761 + 7 6 0.000063427 -0.000160845 0.000003890 + 8 6 0.000201157 0.000281715 0.000221544 + 9 1 0.000438117 -0.000298848 -0.000098997 + 10 1 0.000119705 -0.000420935 -0.000139837 + 11 6 -0.000547973 0.000575465 0.000175868 + 12 1 0.000056840 0.000019170 -0.000072813 + 13 1 -0.000011588 -0.000139914 0.000056919 + 14 1 0.000079109 0.000127121 0.000054868 + 15 1 0.000209607 -0.000138868 0.000424082 + 16 1 -0.000280432 0.000112664 0.000001400 + 17 8 0.000214056 -0.000012533 0.000045674 + 18 8 -0.001006764 -0.000234797 -0.000049367 + 19 1 0.000493029 0.000760144 0.000378698 + 20 8 0.000140443 0.002870151 -0.000726775 + 21 7 0.000543615 -0.003193957 0.000513956 + 22 1 -0.000005318 -0.000003581 -0.000020693 + 23 1 -0.000025365 0.000020900 -0.000038767 + 24 1 0.000026221 -0.000003214 0.000028109 + 25 6 -0.000789497 -0.000406932 -0.000607913 + 26 6 0.000053196 0.000011976 -0.000019682 + 27 6 -0.000190909 0.000134993 -0.000031754 + 28 6 -0.000141417 0.000077651 0.000018333 + 29 6 -0.000037467 -0.000050113 0.000027574 + 30 6 -0.000050754 -0.000027367 0.000032760 + 31 1 -0.000119163 -0.000014081 -0.000093514 + 32 1 -0.000208774 -0.000112676 -0.000157028 + 33 1 -0.000061002 -0.000020803 -0.000019312 + 34 6 -0.000096538 -0.000105006 -0.000088661 + 35 1 -0.000004114 0.000044818 0.000007727 + 36 1 0.000005885 -0.000074304 -0.000047758 + 37 1 0.000022469 -0.000010897 -0.000024210 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003193957 RMS 0.000534319 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007827798 RMS 0.000923868 + Search for a saddle point. + Step number 35 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.18448 -0.00647 0.00174 0.00289 0.00455 + Eigenvalues --- 0.01272 0.01424 0.01564 0.01673 0.01805 + Eigenvalues --- 0.01866 0.01883 0.02088 0.02226 0.02301 + Eigenvalues --- 0.02374 0.02430 0.02634 0.02715 0.02865 + Eigenvalues --- 0.02889 0.03246 0.03606 0.03925 0.04045 + Eigenvalues --- 0.04190 0.04304 0.04359 0.04648 0.05297 + Eigenvalues --- 0.05482 0.05560 0.05597 0.05901 0.05932 + Eigenvalues --- 0.06093 0.06678 0.07115 0.07456 0.08895 + Eigenvalues --- 0.09338 0.10206 0.10457 0.10728 0.10807 + Eigenvalues --- 0.11267 0.11579 0.12050 0.12081 0.12316 + Eigenvalues --- 0.13294 0.14253 0.14626 0.14893 0.16064 + Eigenvalues --- 0.17123 0.17874 0.18571 0.18845 0.19016 + Eigenvalues --- 0.20486 0.21416 0.22089 0.22503 0.23263 + Eigenvalues --- 0.24295 0.24656 0.26856 0.27455 0.27473 + Eigenvalues --- 0.29750 0.30536 0.31664 0.32036 0.32480 + Eigenvalues --- 0.32615 0.32890 0.33075 0.33339 0.33371 + Eigenvalues --- 0.33544 0.33788 0.34132 0.34279 0.35202 + Eigenvalues --- 0.35405 0.35543 0.35576 0.35737 0.35779 + Eigenvalues --- 0.35818 0.36580 0.39005 0.41065 0.42295 + Eigenvalues --- 0.44339 0.45329 0.46506 0.50651 0.51976 + Eigenvalues --- 0.53629 0.60136 0.78567 1.12621 2.44464 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 D11 + 1 0.37341 0.36359 -0.26424 -0.25498 -0.25071 + R4 R2 D17 D4 A65 + 1 -0.22679 0.22303 0.19466 -0.15530 -0.14537 + RFO step: Lambda0=3.161225719D-05 Lambda=-6.67755877D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.05778543 RMS(Int)= 0.00076982 + Iteration 2 RMS(Cart)= 0.00211456 RMS(Int)= 0.00004764 + Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00004763 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004763 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04825 -0.00021 0.00000 -0.00090 -0.00090 2.04735 + R2 2.59361 0.00007 0.00000 0.00599 0.00599 2.59959 + R3 2.81144 -0.00009 0.00000 -0.00052 -0.00052 2.81092 + R4 2.51383 0.00047 0.00000 -0.00208 -0.00208 2.51175 + R5 2.05027 -0.00004 0.00000 -0.00047 -0.00047 2.04980 + R6 2.77848 -0.00035 0.00000 0.00031 0.00032 2.77879 + R7 2.78308 0.00009 0.00000 0.00203 0.00199 2.78507 + R8 2.89198 0.00031 0.00000 -0.00130 -0.00125 2.89073 + R9 2.06028 -0.00009 0.00000 -0.00104 -0.00104 2.05924 + R10 2.93480 0.00048 0.00000 0.00014 0.00014 2.93494 + R11 2.88576 -0.00036 0.00000 -0.00021 -0.00019 2.88557 + R12 2.05169 0.00002 0.00000 0.00011 0.00011 2.05181 + R13 2.06119 -0.00001 0.00000 0.00008 0.00008 2.06127 + R14 2.87330 0.00012 0.00000 0.00313 0.00310 2.87640 + R15 2.05482 -0.00002 0.00000 -0.00012 -0.00012 2.05470 + R16 2.06406 -0.00033 0.00000 -0.00111 -0.00111 2.06296 + R17 2.05737 -0.00047 0.00000 -0.00148 -0.00148 2.05589 + R18 2.06669 -0.00003 0.00000 -0.00107 -0.00107 2.06562 + R19 2.31287 0.00015 0.00000 0.00217 0.00217 2.31503 + R20 2.40714 0.00135 0.00000 -0.00300 -0.00300 2.40414 + R21 2.51432 0.00008 0.00000 0.03585 0.03585 2.55017 + R22 2.19983 -0.00012 0.00000 -0.03250 -0.03250 2.16733 + R23 2.34125 0.00288 0.00000 0.01496 0.01496 2.35622 + R24 2.64461 0.00089 0.00000 -0.00035 -0.00035 2.64426 + R25 2.04430 -0.00001 0.00000 -0.00002 -0.00002 2.04428 + R26 2.04408 -0.00002 0.00000 -0.00007 -0.00007 2.04401 + R27 2.04402 -0.00000 0.00000 -0.00004 -0.00004 2.04398 + R28 2.63738 -0.00001 0.00000 0.00067 0.00067 2.63805 + R29 2.63459 0.00021 0.00000 0.00052 0.00052 2.63511 + R30 2.62713 -0.00008 0.00000 -0.00027 -0.00027 2.62686 + R31 2.63076 -0.00011 0.00000 -0.00044 -0.00044 2.63032 + R32 2.61403 0.00001 0.00000 0.00006 0.00006 2.61410 + R33 2.04674 -0.00003 0.00000 -0.00010 -0.00010 2.04663 + R34 2.61926 0.00004 0.00000 0.00017 0.00017 2.61943 + R35 2.04293 -0.00013 0.00000 -0.00061 -0.00061 2.04232 + R36 2.06483 0.00001 0.00000 -0.00022 -0.00022 2.06462 + R37 2.06391 -0.00008 0.00000 -0.00054 -0.00054 2.06337 + R38 2.05882 0.00003 0.00000 0.00010 0.00010 2.05893 + A1 2.07683 -0.00003 0.00000 -0.00035 -0.00035 2.07648 + A2 2.05486 0.00007 0.00000 0.00260 0.00259 2.05745 + A3 2.13504 -0.00004 0.00000 -0.00289 -0.00290 2.13214 + A4 2.16525 0.00006 0.00000 -0.00313 -0.00313 2.16212 + A5 2.08661 0.00003 0.00000 0.00056 0.00055 2.08716 + A6 2.01698 -0.00006 0.00000 0.00197 0.00197 2.01894 + A7 2.12879 -0.00036 0.00000 0.00022 0.00028 2.12907 + A8 2.16184 0.00015 0.00000 -0.00600 -0.00592 2.15592 + A9 1.94470 0.00006 0.00000 0.00068 0.00040 1.94510 + A10 1.80322 -0.00030 0.00000 0.00074 0.00061 1.80384 + A11 1.89809 -0.00004 0.00000 0.00743 0.00747 1.90556 + A12 2.02059 0.00108 0.00000 -0.01351 -0.01347 2.00712 + A13 1.95761 -0.00006 0.00000 0.00013 0.00013 1.95774 + A14 1.95124 -0.00021 0.00000 0.00296 0.00299 1.95423 + A15 1.83612 -0.00046 0.00000 0.00234 0.00234 1.83845 + A16 1.78909 0.00039 0.00000 0.00318 0.00306 1.79216 + A17 1.94231 -0.00017 0.00000 -0.00207 -0.00201 1.94029 + A18 1.91684 -0.00005 0.00000 0.00017 0.00018 1.91702 + A19 1.99158 0.00008 0.00000 -0.00151 -0.00146 1.99012 + A20 1.92061 -0.00030 0.00000 0.00091 0.00093 1.92154 + A21 1.90085 0.00004 0.00000 -0.00048 -0.00050 1.90036 + A22 1.79007 -0.00039 0.00000 0.00608 0.00590 1.79597 + A23 1.98485 0.00013 0.00000 -0.00271 -0.00263 1.98222 + A24 1.91985 0.00004 0.00000 0.00096 0.00097 1.92082 + A25 1.95771 0.00003 0.00000 -0.00445 -0.00437 1.95334 + A26 1.91471 0.00030 0.00000 0.00276 0.00278 1.91749 + A27 1.89460 -0.00012 0.00000 -0.00206 -0.00209 1.89251 + A28 1.79706 0.00020 0.00000 0.00641 0.00613 1.80319 + A29 1.95226 -0.00005 0.00000 -0.00313 -0.00301 1.94924 + A30 1.89108 -0.00003 0.00000 0.00004 0.00007 1.89115 + A31 1.98523 -0.00002 0.00000 -0.00735 -0.00728 1.97795 + A32 1.94408 -0.00011 0.00000 0.00477 0.00483 1.94890 + A33 1.89163 0.00001 0.00000 -0.00023 -0.00027 1.89137 + A34 2.00876 -0.00289 0.00000 -0.00174 -0.00174 2.00702 + A35 2.08065 0.00541 0.00000 -0.00234 -0.00234 2.07831 + A36 2.19323 -0.00254 0.00000 0.00397 0.00397 2.19720 + A37 2.18674 0.00783 0.00000 0.00192 0.00192 2.18866 + A38 2.05267 -0.00027 0.00000 -0.00036 -0.00043 2.05224 + A39 2.12642 0.00043 0.00000 -0.00237 -0.00242 2.12400 + A40 2.08216 -0.00001 0.00000 0.00658 0.00656 2.08872 + A41 2.04913 0.00002 0.00000 -0.00060 -0.00060 2.04853 + A42 2.11992 0.00022 0.00000 0.00163 0.00163 2.12154 + A43 2.11387 -0.00023 0.00000 -0.00099 -0.00099 2.11288 + A44 2.09314 0.00002 0.00000 0.00025 0.00025 2.09339 + A45 2.09296 0.00000 0.00000 0.00030 0.00030 2.09326 + A46 2.09707 -0.00002 0.00000 -0.00055 -0.00055 2.09652 + A47 2.08102 0.00014 0.00000 0.00042 0.00042 2.08144 + A48 2.08394 -0.00003 0.00000 0.00010 0.00010 2.08405 + A49 2.11822 -0.00012 0.00000 -0.00053 -0.00053 2.11768 + A50 2.07524 0.00007 0.00000 0.00014 0.00014 2.07538 + A51 2.08942 0.00004 0.00000 0.00094 0.00093 2.09036 + A52 2.11851 -0.00011 0.00000 -0.00111 -0.00112 2.11739 + A53 2.09362 -0.00002 0.00000 -0.00002 -0.00002 2.09360 + A54 2.08753 -0.00001 0.00000 -0.00058 -0.00058 2.08695 + A55 2.10203 0.00003 0.00000 0.00060 0.00060 2.10263 + A56 2.09657 -0.00001 0.00000 0.00014 0.00014 2.09671 + A57 2.08950 -0.00001 0.00000 -0.00050 -0.00050 2.08900 + A58 2.09711 0.00001 0.00000 0.00036 0.00036 2.09747 + A59 1.91958 0.00007 0.00000 0.00027 0.00027 1.91985 + A60 1.94454 -0.00005 0.00000 -0.00051 -0.00051 1.94404 + A61 1.94212 -0.00002 0.00000 -0.00041 -0.00041 1.94171 + A62 1.87128 -0.00001 0.00000 0.00010 0.00010 1.87138 + A63 1.88972 -0.00001 0.00000 0.00044 0.00044 1.89016 + A64 1.89436 0.00002 0.00000 0.00015 0.00015 1.89451 + A65 3.10475 0.00505 0.00000 0.03728 0.03738 3.14212 + A66 3.11121 -0.00144 0.00000 0.01874 0.01868 3.12988 + D1 0.22951 0.00003 0.00000 0.00650 0.00650 0.23601 + D2 -3.10161 0.00023 0.00000 0.00278 0.00277 -3.09884 + D3 -3.11049 0.00007 0.00000 0.00291 0.00291 -3.10758 + D4 -0.15843 0.00026 0.00000 -0.00081 -0.00081 -0.15924 + D5 -1.06408 0.00004 0.00000 -0.00745 -0.00745 -1.07153 + D6 1.00842 0.00004 0.00000 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0.00002 0.00000 0.04109 0.04110 -0.22877 + D25 -2.40818 -0.00005 0.00000 0.04758 0.04762 -2.36056 + D26 1.79093 -0.00001 0.00000 0.04975 0.04973 1.84066 + D27 0.55621 0.00017 0.00000 0.00716 0.00715 0.56336 + D28 2.69207 0.00042 0.00000 0.00623 0.00622 2.69829 + D29 -1.48489 0.00033 0.00000 0.00440 0.00441 -1.48048 + D30 2.59730 -0.00007 0.00000 0.01640 0.01638 2.61367 + D31 -1.55003 0.00018 0.00000 0.01548 0.01545 -1.53458 + D32 0.55619 0.00009 0.00000 0.01364 0.01364 0.56984 + D33 -1.62825 -0.00083 0.00000 0.02146 0.02145 -1.60679 + D34 0.50761 -0.00058 0.00000 0.02053 0.02053 0.52814 + D35 2.61384 -0.00067 0.00000 0.01870 0.01872 2.63256 + D36 -3.08219 -0.00036 0.00000 0.03234 0.03238 -3.04981 + D37 0.09285 0.00032 0.00000 0.03549 0.03553 0.12838 + D38 -1.02373 -0.00014 0.00000 0.02598 0.02594 -0.99779 + D39 2.15131 0.00054 0.00000 0.02913 0.02909 2.18039 + D40 1.10530 -0.00062 0.00000 0.02933 0.02933 1.13462 + D41 -2.00285 0.00006 0.00000 0.03248 0.03247 -1.97038 + D42 -0.72650 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-0.00146 -0.00146 -3.14008 + D78 3.13633 -0.00009 0.00000 -0.00403 -0.00403 3.13230 + D79 -0.00204 -0.00006 0.00000 -0.00254 -0.00253 -0.00457 + D80 -0.00079 0.00003 0.00000 0.00262 0.00262 0.00183 + D81 -3.14072 0.00001 0.00000 0.00176 0.00176 -3.13897 + D82 -3.13737 0.00009 0.00000 0.00370 0.00370 -3.13367 + D83 0.00588 0.00007 0.00000 0.00283 0.00283 0.00871 + D84 3.13976 0.00000 0.00000 -0.00123 -0.00123 3.13853 + D85 -0.00348 0.00003 0.00000 -0.00037 -0.00037 -0.00385 + D86 0.00153 0.00004 0.00000 0.00153 0.00153 0.00306 + D87 3.14147 0.00006 0.00000 0.00239 0.00239 -3.13932 + D88 3.14072 -0.00001 0.00000 0.00127 0.00126 -3.14120 + D89 -0.00408 -0.00004 0.00000 -0.00023 -0.00023 -0.00431 + D90 -0.00712 -0.00008 0.00000 -0.00500 -0.00500 -0.01211 + D91 3.13126 -0.00011 0.00000 -0.00649 -0.00649 3.12477 + Item Value Threshold Converged? + Maximum Force 0.007828 0.000450 NO + RMS Force 0.000924 0.000300 NO + Maximum Displacement 0.247487 0.001800 NO + RMS Displacement 0.058308 0.001200 NO + Predicted change in Energy=-6.119666D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.267918 2.316486 1.188298 + 2 6 0 0.496051 2.589505 0.470250 + 3 6 0 1.496122 1.688599 0.186297 + 4 7 0 1.458518 0.406085 0.533302 + 5 6 0 2.507643 -0.541450 0.128574 + 6 6 0 2.544593 -1.542555 1.284613 + 7 6 0 1.090884 -1.569762 1.751140 + 8 6 0 0.682828 -0.105208 1.677398 + 9 1 0 -0.386154 0.037492 1.534209 + 10 1 0 3.450296 -0.006082 0.017935 + 11 6 0 2.269337 -1.240274 -1.237803 + 12 1 0 2.921740 -2.506467 0.956700 + 13 1 0 3.186827 -1.164618 2.081164 + 14 1 0 0.962681 -1.976957 2.751128 + 15 1 0 0.486416 -2.158571 1.058562 + 16 1 0 0.986807 0.443934 2.572306 + 17 8 0 3.089667 -2.102530 -1.528228 + 18 8 0 1.297083 -0.860613 -1.965206 + 19 1 0 0.260748 -0.101807 -1.551259 + 20 8 0 -0.462876 1.787864 -1.235177 + 21 7 0 -0.618256 0.550987 -1.209800 + 22 1 0 -4.466441 0.829905 1.240392 + 23 1 0 -3.006752 -3.044612 0.140504 + 24 1 0 -4.679459 -1.630446 1.292048 + 25 6 0 -1.728562 0.005542 -0.555811 + 26 6 0 -3.849725 -1.171202 0.771894 + 27 6 0 -1.844040 -1.385567 -0.538809 + 28 6 0 -2.670994 0.813493 0.079405 + 29 6 0 -3.728920 0.213336 0.744237 + 30 6 0 -2.908876 -1.967514 0.125298 + 31 1 0 -1.102373 -1.987029 -1.049822 + 32 1 0 -2.572181 1.888847 0.036166 + 33 1 0 2.288119 1.966576 -0.500770 + 34 6 0 0.558526 4.007832 0.026382 + 35 1 0 -0.374745 4.285781 -0.469007 + 36 1 0 0.689054 4.684646 0.873203 + 37 1 0 1.377998 4.166776 -0.673828 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083411 0.000000 + 3 C 2.123696 1.375646 0.000000 + 4 N 2.656922 2.386973 1.329161 0.000000 + 5 C 4.122445 3.737128 2.449414 1.470473 0.000000 + 6 C 4.776158 4.683335 3.570146 2.353980 1.529707 + 7 C 4.155244 4.392494 3.637288 2.349948 2.386913 + 8 C 2.647213 2.958643 2.470338 1.473795 2.432923 + 9 H 2.308126 2.902251 2.843585 2.130842 3.268799 + 10 H 4.537531 3.958437 2.592120 2.098252 1.089703 + 11 C 4.997416 4.552932 3.347270 2.550438 1.553103 + 12 H 5.786919 5.664762 4.497164 3.286829 2.172225 + 13 H 4.985033 4.891703 3.819666 2.801791 2.159221 + 14 H 4.731856 5.125692 4.505465 3.292946 3.365320 + 15 H 4.540042 4.784394 4.071985 2.792551 2.750512 + 16 H 2.645045 3.043510 2.738910 2.093199 3.042327 + 17 O 6.179045 5.721534 4.455518 3.633690 2.349620 + 18 O 4.742128 4.298420 3.341716 2.805909 2.439515 + 19 H 3.692262 3.374170 2.784026 2.457235 2.839659 + 20 O 2.488108 2.114391 2.422419 2.954418 4.013665 + 21 N 2.998432 2.867020 2.777381 2.715216 3.571543 + 22 H 4.454237 5.321244 6.115605 5.982035 7.194068 + 23 H 6.110684 6.642412 6.533089 5.656875 6.055949 + 24 H 5.920365 6.728241 7.097643 6.511368 7.361659 + 25 C 3.242816 3.560697 3.712410 3.391766 4.325854 + 26 C 5.016642 5.754969 6.090932 5.542761 6.420793 + 27 C 4.378614 4.721803 4.597059 3.907215 4.482754 + 28 C 3.043584 3.652006 4.259353 4.174311 5.353183 + 29 C 4.074182 4.855062 5.457907 5.195302 6.312168 + 30 C 5.143664 5.699029 5.724935 4.987441 5.601103 + 31 H 4.921964 5.080378 4.668019 3.845964 4.063316 + 32 H 2.611496 3.177011 4.075994 4.323455 5.632007 + 33 H 3.083620 2.131298 1.084709 2.047603 2.595084 + 34 C 2.212173 1.487473 2.506692 3.746937 4.950301 + 35 H 2.576082 2.125522 3.267250 4.406532 5.653975 + 36 H 2.573570 2.142251 3.177971 4.360469 5.583352 + 37 H 3.098407 2.138815 2.625859 3.950500 4.907886 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.526977 0.000000 + 8 C 2.384621 1.522125 0.000000 + 9 H 3.338881 2.193619 1.087928 0.000000 + 10 H 2.187583 3.319024 3.228393 4.125449 0.000000 + 11 C 2.555332 3.229720 3.507674 4.045783 2.120088 + 12 H 1.085769 2.204674 3.361277 4.212767 2.722605 + 13 H 1.090776 2.160101 2.748707 3.809255 2.380868 + 14 H 2.200413 1.087299 2.175927 2.712610 4.188427 + 15 H 2.160248 1.091670 2.153563 2.410459 3.807978 + 16 H 2.833900 2.177181 1.093079 1.768576 3.577164 + 17 O 2.919376 3.877272 4.478639 5.102896 2.629785 + 18 O 3.547203 3.789016 3.770478 3.985697 3.049491 + 19 H 3.915849 3.708080 3.256130 3.155629 3.555945 + 20 O 5.146445 4.754567 3.657793 3.277069 4.483463 + 21 N 4.539674 4.023171 3.234088 2.801274 4.286115 + 22 H 7.401697 6.074794 5.251702 4.166892 8.054067 + 23 H 5.863668 4.643270 4.961364 4.278939 7.137307 + 24 H 7.224591 5.788895 5.588287 4.612280 8.387779 + 25 C 4.903429 3.968990 3.288508 2.484203 5.210555 + 26 C 6.425581 5.052464 4.743449 3.746784 7.430764 + 27 C 4.754957 3.727140 3.596658 2.906533 5.499358 + 28 C 5.848575 4.756713 3.826971 2.817645 6.176218 + 29 C 6.536981 5.236774 4.520594 3.439340 7.219196 + 30 C 5.591505 4.335856 4.333305 3.516989 6.655660 + 31 H 4.352874 3.581882 3.763764 3.359891 5.078489 + 32 H 6.286057 5.321762 4.155115 3.232702 6.313582 + 33 H 3.945551 4.360064 3.407883 3.874821 2.347571 + 34 C 6.027803 5.862401 4.433780 4.350811 4.947112 + 35 H 6.750350 6.431524 5.000630 4.696910 5.769588 + 36 H 6.510784 6.328496 4.856899 4.815500 5.509888 + 37 H 6.147593 6.234643 4.925584 5.003863 4.710170 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.616241 0.000000 + 13 H 3.444278 1.770664 0.000000 + 14 H 4.261646 2.708924 2.460807 0.000000 + 15 H 3.048830 2.462156 3.053830 1.767652 0.000000 + 16 H 4.358712 3.880595 2.769251 2.427607 3.052023 + 17 O 1.225061 2.523139 3.730526 4.780453 3.670360 + 18 O 1.272216 3.726376 4.476233 4.858174 3.388960 + 19 H 2.329976 4.376428 4.783931 4.745464 3.330521 + 20 O 4.078555 5.890775 5.747660 5.665397 4.662268 + 21 N 3.398175 5.154932 5.315299 4.957704 3.702361 + 22 H 7.469792 8.111540 7.953460 6.295726 5.787473 + 23 H 5.743908 6.008560 6.757290 4.869461 3.718887 + 24 H 7.405277 7.658858 7.919479 5.838042 5.198047 + 25 C 4.242683 5.497562 5.699470 4.702015 3.492236 + 26 C 6.441007 6.904334 7.157325 5.265535 4.456366 + 27 C 4.174873 5.119143 5.676504 4.364758 2.929190 + 28 C 5.509978 6.562808 6.498771 5.303613 4.445351 + 29 C 6.482325 7.188446 7.177304 5.553028 4.847040 + 30 C 5.403777 5.914202 6.451950 4.678037 3.526400 + 31 H 3.458527 4.526526 5.373702 4.325711 2.645555 + 32 H 5.903786 7.095727 6.831679 5.900060 5.175123 + 33 H 3.290510 4.746979 4.156734 5.280444 4.763873 + 34 C 5.662831 6.991879 6.155025 6.588269 6.252609 + 35 H 6.174099 7.683365 6.992498 7.167976 6.678678 + 36 H 6.485238 7.530204 6.473942 6.926646 6.848725 + 37 H 5.508969 7.040876 6.267823 7.046153 6.618619 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.265062 0.000000 + 18 O 4.731504 2.224110 0.000000 + 19 H 4.222414 3.464997 1.349492 0.000000 + 20 O 4.290065 5.276514 3.262641 2.048022 0.000000 + 21 N 4.109990 4.570695 2.496353 1.146902 1.246856 + 22 H 5.626800 8.564999 6.808225 5.568458 4.803609 + 23 H 5.833706 6.390502 5.265631 4.711552 5.631752 + 24 H 6.168361 8.278656 6.849920 5.901421 5.987593 + 25 C 4.165397 5.348354 3.448354 2.227059 2.289141 + 26 C 5.407604 7.369742 5.837621 4.841139 4.924952 + 27 C 4.586917 5.082760 3.489533 2.665188 3.530327 + 28 C 4.441918 6.653788 4.767463 3.477348 2.748328 + 29 C 5.062913 7.551190 5.809919 4.613682 4.130891 + 30 C 5.194158 6.223737 4.825508 4.042056 4.683660 + 31 H 4.836741 4.220831 2.804306 2.379832 3.833162 + 32 H 4.602844 7.101757 5.151333 3.808951 2.464889 + 33 H 3.668195 4.272678 3.334625 3.080904 2.852940 + 34 C 4.400741 6.794116 5.311652 4.412115 2.750100 + 35 H 5.085588 7.344020 5.614178 4.563557 2.614264 + 36 H 4.578127 7.589175 6.259086 5.382527 3.763450 + 37 H 4.954793 6.554694 5.191228 4.498771 3.059927 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570532 0.000000 + 23 H 4.522894 4.283962 0.000000 + 24 H 5.245118 2.470095 2.474645 0.000000 + 25 C 1.399282 3.376671 3.379655 3.846925 0.000000 + 26 C 4.163584 2.145753 2.149168 1.081630 2.765296 + 27 C 2.388099 3.866635 2.136772 3.384022 1.395998 + 28 C 2.438174 2.138175 3.873170 3.387812 1.394440 + 29 C 3.688970 1.081788 3.391202 2.145496 2.394731 + 30 C 3.656812 3.390427 1.081643 2.147064 2.397916 + 31 H 2.588723 4.949460 2.482341 4.290343 2.146276 + 32 H 2.675840 2.481882 4.953661 4.289904 2.146850 + 33 H 3.309628 7.067372 7.318395 8.043625 4.470169 + 34 C 3.855222 6.068223 7.903240 7.799267 4.646293 + 35 H 3.815332 5.622020 7.812403 7.525531 4.490078 + 36 H 4.809896 6.447712 8.598678 8.299201 5.457193 + 37 H 4.164880 6.996886 8.478991 8.611924 5.194276 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405550 0.000000 + 28 C 2.409971 2.429384 0.000000 + 29 C 1.390073 2.784865 1.386145 0.000000 + 30 C 1.391904 1.383321 2.791540 2.410739 0.000000 + 31 H 3.395904 1.083032 3.402741 3.867687 2.155166 + 32 H 3.396662 3.403318 1.080749 2.155631 3.872057 + 33 H 7.009883 5.321001 5.124354 6.389730 6.548113 + 34 C 6.841846 5.931317 4.542731 5.770243 6.909227 + 35 H 6.587411 5.859001 4.198845 5.413618 6.773383 + 36 H 7.409570 6.727394 5.187086 6.287109 7.599717 + 37 H 7.610073 6.420925 5.310951 6.612201 7.526314 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285104 0.000000 + 33 H 5.237164 4.890487 0.000000 + 34 C 6.313094 3.780413 2.726923 0.000000 + 35 H 6.341525 3.290778 3.531369 1.092548 0.000000 + 36 H 7.170668 4.376389 3.439872 1.091888 1.758491 + 37 H 6.645520 4.614864 2.387290 1.089538 1.768678 + 36 37 + 36 H 0.000000 + 37 H 1.770914 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.622363 2.230486 1.213317 + 2 6 0 0.171895 2.589828 0.570038 + 3 6 0 1.269955 1.789217 0.356289 + 4 7 0 1.319399 0.499312 0.673102 + 5 6 0 2.480608 -0.340044 0.342399 + 6 6 0 2.509873 -1.365512 1.477107 + 7 6 0 1.030282 -1.534230 1.814754 + 8 6 0 0.498942 -0.110090 1.734964 + 9 1 0 -0.562547 -0.058711 1.502184 + 10 1 0 3.376850 0.279550 0.324874 + 11 6 0 2.423419 -1.019191 -1.053172 + 12 1 0 2.999267 -2.282806 1.164122 + 13 1 0 3.045297 -0.954348 2.333879 + 14 1 0 0.855103 -1.978662 2.791490 + 15 1 0 0.542616 -2.154887 1.060626 + 16 1 0 0.674869 0.438868 2.663682 + 17 8 0 3.340176 -1.797057 -1.288236 + 18 8 0 1.486017 -0.707161 -1.854701 + 19 1 0 0.353816 -0.054842 -1.517461 + 20 8 0 -0.562251 1.753863 -1.227973 + 21 7 0 -0.606514 0.507859 -1.240843 + 22 1 0 -4.658135 0.377074 0.870324 + 23 1 0 -2.765339 -3.321071 -0.175323 + 24 1 0 -4.650964 -2.092958 0.854253 + 25 6 0 -1.714309 -0.151633 -0.696923 + 26 6 0 -3.825117 -1.547840 0.417507 + 27 6 0 -1.704293 -1.547440 -0.717734 + 28 6 0 -2.776563 0.551819 -0.130149 + 29 6 0 -3.828348 -0.157811 0.428038 + 30 6 0 -2.764522 -2.239530 -0.160508 + 31 1 0 -0.870501 -2.066505 -1.174156 + 32 1 0 -2.772280 1.632481 -0.143207 + 33 1 0 2.088947 2.155122 -0.253596 + 34 6 0 0.143045 4.019840 0.161617 + 35 1 0 -0.766150 4.227637 -0.407458 + 36 1 0 0.139375 4.681888 1.029890 + 37 1 0 1.001199 4.270021 -0.461338 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4922312 0.3338743 0.2619749 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1531.0934926411 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1531.0907976098 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1531.0834726372 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45855 LenP2D= 93613. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.18D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999918 0.007808 -0.010132 0.000223 Ang= 1.47 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20217648. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2582. + Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1466 429. + Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2582. + Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2585 2564. + Error on total polarization charges = 0.04363 + SCF Done: E(RM062X) = -879.405043773 A.U. after 13 cycles + NFock= 13 Conv=0.52D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45855 LenP2D= 93613. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000217853 -0.000049878 0.000152047 + 2 6 -0.000566528 -0.000385737 -0.001341352 + 3 6 0.000028848 -0.000511201 0.000538071 + 4 7 0.000621185 0.001219858 0.000697218 + 5 6 -0.000751436 -0.000285415 -0.000127244 + 6 6 0.000087761 0.000159526 0.000116074 + 7 6 -0.000020224 0.000167787 -0.000182254 + 8 6 -0.000142171 -0.000343175 -0.000041571 + 9 1 -0.000382335 0.000069142 -0.000087270 + 10 1 -0.000142852 0.000362480 -0.000062287 + 11 6 0.000545472 -0.000435396 -0.000511275 + 12 1 -0.000007283 0.000028421 -0.000033801 + 13 1 -0.000037979 0.000044849 0.000019611 + 14 1 0.000026806 0.000009321 0.000022388 + 15 1 -0.000308684 -0.000018111 -0.000281734 + 16 1 0.000121359 -0.000016451 0.000000931 + 17 8 -0.000113641 0.000069228 -0.000059745 + 18 8 0.000778378 -0.000601318 0.000184031 + 19 1 -0.000907167 -0.000414261 -0.000573800 + 20 8 -0.000180059 -0.003459960 0.001154933 + 21 7 -0.000084647 0.003675854 -0.000538498 + 22 1 0.000004856 0.000011746 0.000019546 + 23 1 0.000011250 -0.000021555 0.000011078 + 24 1 -0.000017331 0.000005814 -0.000014695 + 25 6 0.000770480 0.000514131 0.000303192 + 26 6 -0.000095366 -0.000007390 0.000037757 + 27 6 0.000202854 -0.000191803 0.000144045 + 28 6 0.000177620 -0.000032117 0.000043963 + 29 6 0.000029547 0.000028561 -0.000045609 + 30 6 0.000071070 0.000050050 -0.000044202 + 31 1 0.000101488 0.000019631 0.000068936 + 32 1 0.000163963 0.000135059 0.000092600 + 33 1 0.000036923 0.000034336 -0.000005537 + 34 6 0.000194385 0.000157910 0.000231027 + 35 1 -0.000022397 -0.000040708 0.000061168 + 36 1 0.000065383 0.000067169 0.000060641 + 37 1 -0.000041673 -0.000016394 -0.000008385 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003675854 RMS 0.000586900 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.008388993 RMS 0.000989150 + Search for a saddle point. + Step number 36 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 10 12 13 14 + 15 16 17 18 19 + 20 21 22 23 24 + 25 26 27 28 29 + 30 31 32 33 34 + 35 36 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.19109 -0.00022 0.00166 0.00368 0.00432 + Eigenvalues --- 0.01208 0.01366 0.01511 0.01672 0.01800 + Eigenvalues --- 0.01873 0.01908 0.02083 0.02223 0.02293 + Eigenvalues --- 0.02375 0.02433 0.02663 0.02773 0.02865 + Eigenvalues --- 0.02889 0.03263 0.03590 0.03925 0.04047 + Eigenvalues --- 0.04206 0.04299 0.04367 0.04655 0.05299 + Eigenvalues --- 0.05473 0.05558 0.05599 0.05904 0.05928 + Eigenvalues --- 0.06155 0.06660 0.07109 0.07463 0.08893 + Eigenvalues --- 0.09348 0.10299 0.10488 0.10721 0.10809 + Eigenvalues --- 0.11263 0.11544 0.12048 0.12067 0.12317 + Eigenvalues --- 0.13291 0.14252 0.14623 0.14914 0.16054 + Eigenvalues --- 0.17128 0.17884 0.18539 0.18845 0.19016 + Eigenvalues --- 0.20509 0.21434 0.22093 0.22553 0.23288 + Eigenvalues --- 0.24358 0.24712 0.26856 0.27486 0.27507 + Eigenvalues --- 0.29783 0.30552 0.31666 0.32036 0.32482 + Eigenvalues --- 0.32615 0.32890 0.33073 0.33335 0.33371 + Eigenvalues --- 0.33544 0.33790 0.34135 0.34279 0.35204 + Eigenvalues --- 0.35405 0.35543 0.35576 0.35736 0.35779 + Eigenvalues --- 0.35820 0.36586 0.38988 0.41064 0.42293 + Eigenvalues --- 0.44357 0.45336 0.46513 0.50655 0.52143 + Eigenvalues --- 0.53636 0.60168 0.78569 1.12948 2.45819 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 D11 + 1 0.37060 0.36271 -0.26967 -0.26481 -0.24645 + R4 R2 D17 D4 D1 + 1 -0.22755 0.22413 0.17762 -0.16022 0.15499 + RFO step: Lambda0=4.228356830D-05 Lambda=-2.79237479D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.03689445 RMS(Int)= 0.00068918 + Iteration 2 RMS(Cart)= 0.00381353 RMS(Int)= 0.00001392 + Iteration 3 RMS(Cart)= 0.00000561 RMS(Int)= 0.00001375 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001375 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04735 0.00027 0.00000 0.00077 0.00077 2.04812 + R2 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0.198153 0.001800 NO + RMS Displacement 0.036463 0.001200 NO + Predicted change in Energy=-1.048646D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.291979 2.298911 1.175679 + 2 6 0 0.479531 2.580989 0.468668 + 3 6 0 1.491118 1.691942 0.198774 + 4 7 0 1.459687 0.407084 0.542282 + 5 6 0 2.516362 -0.530066 0.135389 + 6 6 0 2.535208 -1.556617 1.271151 + 7 6 0 1.077449 -1.583676 1.725276 + 8 6 0 0.681702 -0.115383 1.679068 + 9 1 0 -0.386785 0.038618 1.541562 + 10 1 0 3.460565 0.007991 0.056406 + 11 6 0 2.315158 -1.207285 -1.247687 + 12 1 0 2.911366 -2.516302 0.929455 + 13 1 0 3.171664 -1.198136 2.081193 + 14 1 0 0.938732 -2.011471 2.715290 + 15 1 0 0.473059 -2.152143 1.015346 + 16 1 0 0.993367 0.414640 2.583090 + 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1.330356 0.000000 + 5 C 4.119720 3.733419 2.447951 1.469821 0.000000 + 6 C 4.781966 4.689304 3.576766 2.354595 1.531051 + 7 C 4.153537 4.391014 3.637445 2.347063 2.389205 + 8 C 2.651465 2.962493 2.472418 1.473266 2.433286 + 9 H 2.291677 2.892275 2.839556 2.131616 3.275513 + 10 H 4.536813 3.959399 2.595127 2.097347 1.089616 + 11 C 4.996326 4.546033 3.343174 2.557735 1.553064 + 12 H 5.788637 5.666438 4.501146 3.286862 2.175247 + 13 H 5.004609 4.912189 3.836703 2.806393 2.159141 + 14 H 4.739667 5.133115 4.511458 3.292835 3.367397 + 15 H 4.519167 4.764603 4.059585 2.783320 2.753279 + 16 H 2.680185 3.070485 2.750312 2.093420 3.033681 + 17 O 6.175394 5.698843 4.430731 3.638708 2.347670 + 18 O 4.748960 4.315864 3.369921 2.821628 2.444879 + 19 H 3.716236 3.409543 2.822674 2.475452 2.833738 + 20 O 2.511815 2.141312 2.438014 2.957934 3.999469 + 21 N 3.005579 2.882192 2.795978 2.724148 3.567491 + 22 H 4.398726 5.273787 6.087261 5.970844 7.193040 + 23 H 6.067688 6.620647 6.533086 5.659423 6.077795 + 24 H 5.863078 6.687692 7.079569 6.505282 7.373792 + 25 C 3.218438 3.548104 3.711957 3.391998 4.327087 + 26 C 4.963465 5.718576 6.075558 5.537464 6.430810 + 27 C 4.348584 4.709815 4.602080 3.911051 4.495734 + 28 C 3.003653 3.620085 4.241984 4.167097 5.349407 + 29 C 4.021277 4.814161 5.436050 5.186701 6.313788 + 30 C 5.100168 5.674940 5.721160 4.987609 5.616854 + 31 H 4.902333 5.080253 4.684965 3.856363 4.082551 + 32 H 2.580417 3.142965 4.052700 4.313356 5.620408 + 33 H 3.082102 2.129254 1.084847 2.048838 2.592308 + 34 C 2.211847 1.487676 2.505944 3.747043 4.947586 + 35 H 2.566281 2.125871 3.274851 4.412961 5.659595 + 36 H 2.582516 2.142821 3.166560 4.352460 5.570949 + 37 H 3.098237 2.138638 2.628346 3.953073 4.907234 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527096 0.000000 + 8 C 2.383073 1.521392 0.000000 + 9 H 3.340051 2.193073 1.088250 0.000000 + 10 H 2.186296 3.316289 3.220300 4.124164 0.000000 + 11 C 2.552450 3.242237 3.525099 4.078318 2.118846 + 12 H 1.085931 2.205986 3.361210 4.216644 2.726883 + 13 H 1.090757 2.158947 2.744807 3.805696 2.374441 + 14 H 2.200264 1.087372 2.175999 2.708782 4.184200 + 15 H 2.161608 1.091990 2.152313 2.411570 3.809323 + 16 H 2.825652 2.176277 1.093305 1.769461 3.554794 + 17 O 2.946907 3.935854 4.515781 5.160646 2.594140 + 18 O 3.519197 3.755807 3.771685 3.998088 3.082994 + 19 H 3.883456 3.670617 3.263219 3.176102 3.574066 + 20 O 5.130806 4.735959 3.669591 3.292092 4.485160 + 21 N 4.520545 3.997241 3.241643 2.817479 4.298064 + 22 H 7.400414 6.074390 5.250327 4.164673 8.046642 + 23 H 5.848892 4.607639 4.940607 4.262556 7.161591 + 24 H 7.220377 5.776463 5.574679 4.598516 8.395106 + 25 C 4.886714 3.942543 3.285584 2.488488 5.219290 + 26 C 6.418331 5.036122 4.731120 3.735204 7.438219 + 27 C 4.734603 3.687612 3.582665 2.899283 5.519776 + 28 C 5.839673 4.745415 3.828283 2.822757 6.173185 + 29 C 6.531769 5.228619 4.516280 3.435632 7.217446 + 30 C 5.577452 4.304611 4.316263 3.503551 6.673387 + 31 H 4.325993 3.530600 3.748289 3.353644 5.110446 + 32 H 6.278765 5.316968 4.163303 3.244369 6.301813 + 33 H 3.951884 4.360160 3.408963 3.873103 2.354011 + 34 C 6.036490 5.862040 4.437256 4.340067 4.951406 + 35 H 6.759699 6.428766 5.004624 4.686765 5.785132 + 36 H 6.515074 6.328418 4.856731 4.802390 5.496878 + 37 H 6.161116 6.236916 4.931668 4.995360 4.722445 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.609394 0.000000 + 13 H 3.437313 1.769694 0.000000 + 14 H 4.271586 2.708384 2.459589 0.000000 + 15 H 3.067149 2.466846 3.054280 1.768177 0.000000 + 16 H 4.364931 3.873454 2.756433 2.430325 3.052363 + 17 O 1.224371 2.565483 3.734955 4.839973 3.754518 + 18 O 1.273676 3.682344 4.460118 4.820799 3.336735 + 19 H 2.316387 4.326715 4.767015 4.707446 3.265199 + 20 O 4.051281 5.861985 5.750316 5.654180 4.616031 + 21 N 3.396741 5.124373 5.308945 4.932999 3.651323 + 22 H 7.500337 8.114060 7.949156 6.296667 5.786644 + 23 H 5.823681 6.000677 6.727969 4.801649 3.695417 + 24 H 7.466356 7.663716 7.902464 5.809565 5.198570 + 25 C 4.268982 5.476387 5.686795 4.671213 3.450381 + 26 C 6.496165 6.903217 7.140676 5.234810 4.447385 + 27 C 4.231486 5.097603 5.653154 4.308295 2.879812 + 28 C 5.529255 6.551989 6.492857 5.293294 4.423631 + 29 C 6.517748 7.186196 7.168685 5.541534 4.838070 + 30 C 5.470102 5.904778 6.427890 4.623681 3.500586 + 31 H 3.526954 4.494876 5.345101 4.253819 2.576759 + 32 H 5.904439 7.084140 6.832105 5.903184 5.155326 + 33 H 3.277001 4.750870 4.173946 5.285914 4.752633 + 34 C 5.651696 6.996073 6.180681 6.597647 6.232434 + 35 H 6.177588 7.688538 7.016510 7.171155 6.656305 + 36 H 6.466356 7.531105 6.493904 6.939021 6.831504 + 37 H 5.488718 7.048648 6.302678 7.059407 6.598092 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.280735 0.000000 + 18 O 4.736011 2.222606 0.000000 + 19 H 4.241490 3.452045 1.329137 0.000000 + 20 O 4.327119 5.238256 3.247403 2.058292 0.000000 + 21 N 4.133690 4.574039 2.489927 1.161083 1.240983 + 22 H 5.633763 8.632610 6.813349 5.582185 4.792782 + 23 H 5.803280 6.545098 5.290859 4.718270 5.623040 + 24 H 6.149507 8.402380 6.866525 5.912238 5.976504 + 25 C 4.173241 5.400143 3.453354 2.240281 2.279458 + 26 C 5.393608 7.480003 5.852327 4.852226 4.913950 + 27 C 4.574407 5.186082 3.507183 2.673606 3.521891 + 28 C 4.456901 6.697703 4.768847 3.491277 2.737122 + 29 C 5.065279 7.625740 5.817091 4.626846 4.119613 + 30 C 5.172917 6.351042 4.845477 4.050817 4.674178 + 31 H 4.820551 4.340539 2.828342 2.382415 3.826520 + 32 H 4.631876 7.114484 5.145317 3.822493 2.454220 + 33 H 3.673824 4.220328 3.373549 3.123513 2.863472 + 34 C 4.426337 6.754464 5.337386 4.455679 2.781899 + 35 H 5.109768 7.323255 5.652589 4.620839 2.660908 + 36 H 4.599512 7.540058 6.278883 5.423064 3.801373 + 37 H 4.983078 6.495192 5.214527 4.533720 3.068026 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570689 0.000000 + 23 H 4.523530 4.284249 0.000000 + 24 H 5.245183 2.469961 2.474696 0.000000 + 25 C 1.399688 3.376548 3.379826 3.846511 0.000000 + 26 C 4.163624 2.145842 2.149316 1.081645 2.764867 + 27 C 2.388425 3.866676 2.137057 3.383832 1.395918 + 28 C 2.438247 2.138232 3.873682 3.387746 1.394422 + 29 C 3.689013 1.081802 3.391648 2.145516 2.394465 + 30 C 3.657231 3.390796 1.081678 2.147105 2.397913 + 31 H 2.588466 4.949505 2.483097 4.290504 2.145932 + 32 H 2.675343 2.482599 4.954333 4.290293 2.146782 + 33 H 3.329584 7.040328 7.332304 8.033894 4.475164 + 34 C 3.874616 6.005528 7.882807 7.750743 4.635791 + 35 H 3.845873 5.547336 7.793295 7.470965 4.484681 + 36 H 4.832138 6.392154 8.574365 8.250445 5.451161 + 37 H 4.171750 6.931405 8.462988 8.565704 5.177238 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405308 0.000000 + 28 C 2.409979 2.429552 0.000000 + 29 C 1.390231 2.784893 1.386065 0.000000 + 30 C 1.392017 1.383305 2.792019 2.411211 0.000000 + 31 H 3.395911 1.083056 3.402665 3.867720 2.155379 + 32 H 3.397068 3.403441 1.080914 2.156033 3.872695 + 33 H 7.002604 5.337068 5.108876 6.371750 6.555771 + 34 C 6.800002 5.923318 4.505315 5.720282 6.885469 + 35 H 6.541550 5.855910 4.158459 5.356675 6.750510 + 36 H 7.368983 6.718604 5.159743 6.243271 7.574629 + 37 H 7.569119 6.412461 5.266551 6.559814 7.504527 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284787 0.000000 + 33 H 5.268232 4.863809 0.000000 + 34 C 6.320315 3.735197 2.726508 0.000000 + 35 H 6.356160 3.238218 3.544886 1.092462 0.000000 + 36 H 7.174286 4.348726 3.423408 1.092173 1.758644 + 37 H 6.654140 4.557828 2.390519 1.089586 1.768866 + 36 37 + 36 H 0.000000 + 37 H 1.770973 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.666031 2.198855 1.207835 + 2 6 0 0.137733 2.573659 0.584822 + 3 6 0 1.248856 1.789977 0.390392 + 4 7 0 1.306403 0.496741 0.697109 + 5 6 0 2.479412 -0.326095 0.369440 + 6 6 0 2.489249 -1.384383 1.475806 + 7 6 0 1.004706 -1.559300 1.788154 + 8 6 0 0.478987 -0.132399 1.741178 + 9 1 0 -0.581900 -0.071733 1.506389 + 10 1 0 3.372233 0.298019 0.394255 + 11 6 0 2.471479 -0.971789 -1.043013 + 12 1 0 2.983752 -2.293780 1.147615 + 13 1 0 3.011565 -0.996985 2.351511 + 14 1 0 0.815691 -2.031085 2.749440 + 15 1 0 0.524603 -2.156151 1.009879 + 16 1 0 0.654560 0.393003 2.683751 + 17 8 0 3.446333 -1.667690 -1.296916 + 18 8 0 1.508363 -0.723952 -1.838774 + 19 1 0 0.380265 -0.097367 -1.520359 + 20 8 0 -0.548711 1.720112 -1.255143 + 21 7 0 -0.591999 0.479885 -1.256545 + 22 1 0 -4.662401 0.402100 0.821190 + 23 1 0 -2.782708 -3.321690 -0.156021 + 24 1 0 -4.670381 -2.067790 0.838234 + 25 6 0 -1.707564 -0.165847 -0.710951 + 26 6 0 -3.836895 -1.533786 0.402234 + 27 6 0 -1.705612 -1.561762 -0.712377 + 28 6 0 -2.770437 0.551966 -0.163721 + 29 6 0 -3.831690 -0.143589 0.394062 + 30 6 0 -2.775100 -2.240038 -0.155897 + 31 1 0 -0.871141 -2.091488 -1.155163 + 32 1 0 -2.758751 1.632458 -0.191547 + 33 1 0 2.075229 2.170226 -0.200718 + 34 6 0 0.098847 4.007409 0.189816 + 35 1 0 -0.814749 4.215953 -0.371722 + 36 1 0 0.097409 4.661767 1.064261 + 37 1 0 0.952208 4.267402 -0.435786 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4971583 0.3309680 0.2617296 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1530.7513206905 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1530.7486267491 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1530.7413332505 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45848 LenP2D= 93623. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.17D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999983 -0.002851 0.004136 -0.003051 Ang= -0.67 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20248812. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 926. + Iteration 1 A*A^-1 deviation from orthogonality is 8.35D-15 for 1629 926. + Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 926. + Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1241 933. + Error on total polarization charges = 0.04359 + SCF Done: E(RM062X) = -879.405077891 A.U. after 13 cycles + NFock= 13 Conv=0.49D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.58 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45848 LenP2D= 93623. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000242228 -0.000079710 -0.000283267 + 2 6 0.001444608 0.000037795 0.000586107 + 3 6 -0.002006706 0.001274969 -0.000806689 + 4 7 0.000231578 -0.001544715 0.000070142 + 5 6 -0.000263477 -0.000309761 0.000089910 + 6 6 0.000100826 0.000136872 0.000092431 + 7 6 -0.000077797 -0.000161666 -0.000183291 + 8 6 0.000069401 -0.000027160 -0.000362816 + 9 1 -0.000202649 0.000140322 -0.000071990 + 10 1 -0.000089341 0.000207350 -0.000097869 + 11 6 0.000854112 0.000814300 0.000000854 + 12 1 -0.000078949 -0.000027096 -0.000030238 + 13 1 -0.000003393 -0.000024198 0.000005166 + 14 1 0.000047431 0.000006304 0.000020544 + 15 1 -0.000051515 0.000017165 -0.000084640 + 16 1 -0.000080093 0.000022985 0.000052330 + 17 8 -0.000480015 -0.000414097 0.000125421 + 18 8 -0.000326096 -0.000366147 0.000211796 + 19 1 0.001048724 -0.000240279 -0.000327275 + 20 8 0.000393635 -0.000655445 0.000013997 + 21 7 -0.000484044 0.001537979 0.000735808 + 22 1 0.000021261 0.000001988 -0.000000920 + 23 1 0.000013059 0.000017611 0.000011007 + 24 1 -0.000011093 0.000004187 -0.000011506 + 25 6 -0.000351564 -0.000530630 0.000131865 + 26 6 0.000146312 -0.000016325 -0.000060417 + 27 6 0.000166188 0.000035001 -0.000096293 + 28 6 0.000084875 -0.000008083 0.000155143 + 29 6 0.000040448 0.000114977 -0.000005682 + 30 6 -0.000022825 -0.000044456 0.000066616 + 31 1 0.000054756 0.000001968 0.000091390 + 32 1 0.000093427 -0.000013043 0.000078442 + 33 1 0.000106797 -0.000036581 0.000073275 + 34 6 -0.000181862 -0.000088795 -0.000133882 + 35 1 0.000057299 0.000107701 -0.000050537 + 36 1 -0.000025660 0.000071072 -0.000013407 + 37 1 0.000004571 0.000037640 0.000008477 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002006706 RMS 0.000420757 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006932804 RMS 0.000785527 + Search for a saddle point. + Step number 37 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.19110 -0.00022 0.00166 0.00368 0.00432 + Eigenvalues --- 0.01208 0.01365 0.01511 0.01672 0.01800 + Eigenvalues --- 0.01873 0.01908 0.02083 0.02223 0.02293 + Eigenvalues --- 0.02375 0.02433 0.02663 0.02774 0.02865 + Eigenvalues --- 0.02889 0.03262 0.03589 0.03925 0.04047 + Eigenvalues --- 0.04206 0.04299 0.04366 0.04655 0.05298 + Eigenvalues --- 0.05473 0.05558 0.05599 0.05903 0.05928 + Eigenvalues --- 0.06155 0.06660 0.07108 0.07463 0.08893 + Eigenvalues --- 0.09348 0.10298 0.10488 0.10721 0.10809 + Eigenvalues --- 0.11263 0.11543 0.12048 0.12067 0.12317 + Eigenvalues --- 0.13290 0.14252 0.14622 0.14912 0.16055 + Eigenvalues --- 0.17130 0.17885 0.18546 0.18845 0.19015 + Eigenvalues --- 0.20504 0.21430 0.22093 0.22553 0.23283 + Eigenvalues --- 0.24346 0.24708 0.26852 0.27479 0.27506 + Eigenvalues --- 0.29773 0.30548 0.31664 0.32034 0.32482 + Eigenvalues --- 0.32615 0.32889 0.33073 0.33336 0.33371 + Eigenvalues --- 0.33544 0.33790 0.34134 0.34279 0.35202 + Eigenvalues --- 0.35405 0.35543 0.35576 0.35736 0.35779 + Eigenvalues --- 0.35820 0.36586 0.38986 0.41064 0.42294 + Eigenvalues --- 0.44356 0.45336 0.46512 0.50655 0.52143 + Eigenvalues --- 0.53636 0.60166 0.78569 1.12907 2.45779 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 D11 + 1 0.37060 0.36272 -0.26967 -0.26429 -0.24657 + R4 R2 D17 D4 D1 + 1 -0.22755 0.22414 0.17757 -0.16019 0.15495 + RFO step: Lambda0=4.102747567D-06 Lambda=-6.27121228D-04. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.525 + Iteration 1 RMS(Cart)= 0.07070555 RMS(Int)= 0.00244849 + Iteration 2 RMS(Cart)= 0.01331739 RMS(Int)= 0.00004142 + Iteration 3 RMS(Cart)= 0.00006246 RMS(Int)= 0.00003242 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003242 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04812 0.00001 0.00000 -0.00004 -0.00004 2.04808 + R2 2.59558 -0.00067 0.00000 -0.00053 -0.00053 2.59505 + R3 2.81130 0.00017 0.00000 -0.00005 -0.00005 2.81125 + R4 2.51401 0.00141 0.00000 0.00090 0.00090 2.51491 + R5 2.05006 0.00002 0.00000 -0.00010 -0.00010 2.04996 + R6 2.77756 0.00014 0.00000 0.00228 0.00224 2.77980 + R7 2.78407 -0.00026 0.00000 0.00131 0.00132 2.78539 + R8 2.89327 -0.00024 0.00000 -0.00483 -0.00485 2.88842 + R9 2.05908 0.00004 0.00000 0.00116 0.00116 2.06023 + R10 2.93486 -0.00123 0.00000 0.00247 0.00247 2.93733 + R11 2.88579 0.00021 0.00000 -0.00025 -0.00025 2.88555 + R12 2.05211 0.00000 0.00000 -0.00074 -0.00074 2.05137 + R13 2.06123 -0.00000 0.00000 0.00013 0.00013 2.06137 + R14 2.87501 0.00012 0.00000 0.00065 0.00070 2.87571 + R15 2.05484 0.00001 0.00000 -0.00003 -0.00003 2.05481 + R16 2.06356 0.00007 0.00000 0.00048 0.00048 2.06405 + R17 2.05650 0.00023 0.00000 0.00020 0.00020 2.05669 + R18 2.06605 0.00003 0.00000 -0.00020 -0.00020 2.06584 + R19 2.31373 -0.00011 0.00000 0.00110 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1.373239 0.000000 + 4 N 2.657520 2.387344 1.330833 0.000000 + 5 C 4.123456 3.737853 2.451896 1.471007 0.000000 + 6 C 4.771268 4.675011 3.562811 2.351802 1.528484 + 7 C 4.158103 4.393342 3.636360 2.349198 2.381996 + 8 C 2.648887 2.958800 2.469876 1.473963 2.431641 + 9 H 2.316401 2.911795 2.849120 2.132208 3.268249 + 10 H 4.531468 3.946650 2.582010 2.094829 1.090229 + 11 C 5.008657 4.572271 3.367722 2.555407 1.554369 + 12 H 5.786287 5.661468 4.493752 3.286654 2.169815 + 13 H 4.963901 4.864264 3.797091 2.792384 2.160161 + 14 H 4.732737 5.123738 4.503037 3.293069 3.362780 + 15 H 4.549493 4.792996 4.074451 2.789352 2.738289 + 16 H 2.638600 3.032272 2.730906 2.092937 3.042511 + 17 O 6.187056 5.748069 4.487451 3.635992 2.353573 + 18 O 4.761257 4.315213 3.350162 2.813490 2.437044 + 19 H 3.710848 3.391285 2.793388 2.467390 2.844514 + 20 O 2.494823 2.131625 2.429046 2.952776 4.013379 + 21 N 3.006808 2.877071 2.772188 2.702379 3.556744 + 22 H 4.402143 5.289351 6.058815 5.895111 7.103052 + 23 H 6.096870 6.626681 6.485201 5.580803 5.956196 + 24 H 5.884754 6.700476 7.037763 6.418282 7.252713 + 25 C 3.236604 3.557926 3.684520 3.342226 4.272294 + 26 C 4.984833 5.730663 6.035464 5.455085 6.320343 + 27 C 4.375046 4.716052 4.562833 3.849040 4.409667 + 28 C 3.009618 3.633518 4.217194 4.107076 5.286329 + 29 C 4.032758 4.828772 5.404630 5.111841 6.223852 + 30 C 5.127150 5.683145 5.677461 4.910442 5.506325 + 31 H 4.927149 5.079371 4.641601 3.802984 4.000137 + 32 H 2.562296 3.152940 4.035479 4.262579 5.575738 + 33 H 3.082794 2.129494 1.084792 2.048232 2.596824 + 34 C 2.211942 1.487649 2.506245 3.748453 4.952460 + 35 H 2.578443 2.125883 3.260966 4.402687 5.649780 + 36 H 2.570917 2.142778 3.184619 4.367922 5.592716 + 37 H 3.098607 2.139293 2.626087 3.952869 4.910947 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.526965 0.000000 + 8 C 2.381929 1.521760 0.000000 + 9 H 3.339680 2.195747 1.088354 0.000000 + 10 H 2.190980 3.320301 3.230361 4.125586 0.000000 + 11 C 2.554729 3.216420 3.503208 4.041864 2.120482 + 12 H 1.085539 2.204219 3.359829 4.216547 2.721893 + 13 H 1.090829 2.160317 2.739495 3.802059 2.390911 + 14 H 2.200599 1.087359 2.175673 2.712553 4.195033 + 15 H 2.160932 1.092247 2.153872 2.415787 3.799303 + 16 H 2.826602 2.175931 1.093197 1.767964 3.583313 + 17 O 2.893199 3.823003 4.451461 5.072092 2.662538 + 18 O 3.569070 3.817736 3.792369 4.015193 3.019054 + 19 H 3.943169 3.742997 3.282909 3.188755 3.537347 + 20 O 5.150781 4.762404 3.660836 3.285112 4.467076 + 21 N 4.540720 4.031682 3.235977 2.813356 4.254676 + 22 H 7.292662 5.956710 5.137874 4.053485 7.964101 + 23 H 5.766017 4.546754 4.885687 4.222981 7.037491 + 24 H 7.100771 5.656920 5.475489 4.510449 8.281376 + 25 C 4.860644 3.929353 3.244986 2.450025 5.150651 + 26 C 6.315849 4.934545 4.638854 3.649706 7.332069 + 27 C 4.697183 3.674651 3.548593 2.875195 5.422489 + 28 C 5.778457 4.682883 3.747955 2.737180 6.106383 + 29 C 6.437552 5.129009 4.415872 3.334037 7.131417 + 30 C 5.498518 4.240326 4.252855 3.451449 6.561182 + 31 H 4.317463 3.560883 3.742887 3.358611 5.007055 + 32 H 6.222557 5.255344 4.080869 3.157631 6.252546 + 33 H 3.935185 4.357011 3.406345 3.880206 2.329918 + 34 C 6.018060 5.862851 4.434044 4.360384 4.934286 + 35 H 6.741317 6.434245 5.001733 4.708266 5.747838 + 36 H 6.502964 6.328292 4.857963 4.822005 5.511020 + 37 H 6.135905 6.234355 4.925329 5.014961 4.693336 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.615768 0.000000 + 13 H 3.448252 1.772367 0.000000 + 14 H 4.247990 2.706214 2.464418 0.000000 + 15 H 3.022839 2.464941 3.055697 1.769105 0.000000 + 16 H 4.356853 3.873001 2.753190 2.427435 3.052647 + 17 O 1.224952 2.482923 3.724822 4.720724 3.591516 + 18 O 1.271805 3.755611 4.489478 4.887784 3.420450 + 19 H 2.335062 4.410982 4.801264 4.781251 3.368581 + 20 O 4.092167 5.902824 5.738789 5.672326 4.674297 + 21 N 3.389591 5.164524 5.305402 4.967754 3.716726 + 22 H 7.394621 8.010531 7.827690 6.160564 5.685600 + 23 H 5.631137 5.910436 6.660036 4.771719 3.619046 + 24 H 7.299734 7.537679 7.786296 5.688776 5.075148 + 25 C 4.191745 5.463652 5.648826 4.665673 3.458932 + 26 C 6.343955 6.799728 7.039525 5.137082 4.345612 + 27 C 4.091355 5.067739 5.616708 4.319775 2.877309 + 28 C 5.455666 6.502596 6.416101 5.225865 4.382798 + 29 C 6.405515 7.097322 7.065088 5.434381 4.751805 + 30 C 5.302159 5.824884 6.356786 4.582061 3.429820 + 31 H 3.372066 4.496787 5.338027 4.315221 2.627761 + 32 H 5.866402 7.042817 6.751734 5.827344 5.122081 + 33 H 3.319053 4.740302 4.130534 5.275707 4.764175 + 34 C 5.688877 6.987196 6.123740 6.585149 6.261930 + 35 H 6.190841 7.680159 6.963438 7.169294 6.690140 + 36 H 6.515479 7.525825 6.445034 6.921509 6.856247 + 37 H 5.544138 7.034832 6.232010 7.041167 6.628769 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.245646 0.000000 + 18 O 4.748232 2.223882 0.000000 + 19 H 4.243987 3.465787 1.360548 0.000000 + 20 O 4.288374 5.295969 3.274426 2.045444 0.000000 + 21 N 4.108423 4.556632 2.503589 1.143164 1.242231 + 22 H 5.504443 8.454491 6.793430 5.556548 4.803404 + 23 H 5.763460 6.211852 5.233890 4.696992 5.628608 + 24 H 6.054126 8.116234 6.822947 5.886040 5.984988 + 25 C 4.125517 5.275578 3.439692 2.216403 2.287812 + 26 C 5.304715 7.223356 5.813168 4.826042 4.922210 + 27 C 4.545367 4.960057 3.466477 2.650745 3.527268 + 28 C 4.362474 6.576776 4.758667 3.466641 2.747410 + 29 C 4.955895 7.438531 5.793767 4.601039 4.129698 + 30 C 5.120044 6.068860 4.797872 4.026975 4.680562 + 31 H 4.819357 4.092293 2.776596 2.366142 3.829113 + 32 H 4.522305 7.051304 5.148054 3.799692 2.463820 + 33 H 3.658793 4.328316 3.334231 3.082333 2.862390 + 34 C 4.388983 6.838289 5.325159 4.423577 2.770351 + 35 H 5.077440 7.376702 5.620485 4.565183 2.624008 + 36 H 4.567915 7.637464 6.276035 5.396821 3.780309 + 37 H 4.939696 6.617836 5.206050 4.512938 3.090355 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.568761 0.000000 + 23 H 4.522568 4.284348 0.000000 + 24 H 5.243064 2.470029 2.474238 0.000000 + 25 C 1.399393 3.376010 3.378611 3.844897 0.000000 + 26 C 4.161528 2.145945 2.149222 1.081643 2.763254 + 27 C 2.387935 3.867814 2.136793 3.383929 1.395746 + 28 C 2.436188 2.138416 3.873333 3.387249 1.393942 + 29 C 3.687181 1.081753 3.391777 2.145349 2.393781 + 30 C 3.655848 3.391125 1.081638 2.146922 2.396523 + 31 H 2.589085 4.950656 2.483348 4.290731 2.146430 + 32 H 2.672239 2.483535 4.954058 4.290391 2.146189 + 33 H 3.302824 7.024190 7.269485 7.990607 4.445900 + 34 C 3.866610 6.070643 7.904116 7.799166 4.657413 + 35 H 3.822907 5.660275 7.834085 7.557188 4.512000 + 36 H 4.819719 6.431855 8.591776 8.284900 5.462281 + 37 H 4.181410 7.008096 8.479691 8.615467 5.209629 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405647 0.000000 + 28 C 2.409394 2.430245 0.000000 + 29 C 1.390158 2.786075 1.386046 0.000000 + 30 C 1.392052 1.383274 2.791702 2.411540 0.000000 + 31 H 3.396395 1.083043 3.403402 3.868904 2.155739 + 32 H 3.396902 3.403732 1.080915 2.156415 3.872430 + 33 H 6.961273 5.285758 5.093212 6.347602 6.502354 + 34 C 6.843407 5.937426 4.550881 5.773946 6.911819 + 35 H 6.617205 5.877591 4.230164 5.447593 6.796921 + 36 H 7.398595 6.728724 5.183199 6.276089 7.593959 + 37 H 7.615408 6.427987 5.326690 6.622716 7.530203 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285012 0.000000 + 33 H 5.204196 4.864466 0.000000 + 34 C 6.317215 3.787934 2.727137 0.000000 + 35 H 6.352484 3.324610 3.523300 1.092693 0.000000 + 36 H 7.173100 4.369157 3.449877 1.091974 1.758349 + 37 H 6.648655 4.633952 2.388054 1.089487 1.768370 + 36 37 + 36 H 0.000000 + 37 H 1.770915 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.654486 2.246241 1.196855 + 2 6 0 0.154201 2.608030 0.572557 + 3 6 0 1.246178 1.802073 0.363257 + 4 7 0 1.283874 0.507019 0.667443 + 5 6 0 2.446968 -0.335614 0.349567 + 6 6 0 2.472324 -1.345137 1.496947 + 7 6 0 0.988715 -1.523708 1.811017 + 8 6 0 0.452787 -0.102269 1.721306 + 9 1 0 -0.606985 -0.052474 1.478574 + 10 1 0 3.339135 0.290508 0.324900 + 11 6 0 2.399558 -1.034866 -1.037827 + 12 1 0 2.974219 -2.260820 1.200263 + 13 1 0 2.989221 -0.918610 2.357644 + 14 1 0 0.800692 -1.967664 2.785645 + 15 1 0 0.516550 -2.147463 1.048789 + 16 1 0 0.617830 0.449110 2.650727 + 17 8 0 3.276189 -1.867960 -1.232715 + 18 8 0 1.511373 -0.676781 -1.874719 + 19 1 0 0.361666 -0.021191 -1.559336 + 20 8 0 -0.568288 1.774421 -1.251430 + 21 7 0 -0.596546 0.532703 -1.273231 + 22 1 0 -4.603234 0.321373 0.912029 + 23 1 0 -2.668292 -3.338791 -0.190168 + 24 1 0 -4.555730 -2.147968 0.878184 + 25 6 0 -1.685306 -0.149929 -0.719231 + 26 6 0 -3.747856 -1.586463 0.428737 + 27 6 0 -1.649436 -1.544940 -0.746866 + 28 6 0 -2.745733 0.533238 -0.126060 + 29 6 0 -3.774550 -0.196698 0.448268 + 30 6 0 -2.686618 -2.257454 -0.172391 + 31 1 0 -0.812162 -2.046755 -1.216053 + 32 1 0 -2.754940 1.614113 -0.127480 + 33 1 0 2.076749 2.168328 -0.230698 + 34 6 0 0.137010 4.041685 0.175774 + 35 1 0 -0.756101 4.254967 -0.416546 + 36 1 0 0.109170 4.696670 1.049058 + 37 1 0 1.011758 4.297241 -0.421293 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4858985 0.3424766 0.2660075 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1535.0104530924 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1535.0077459381 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1535.0004752743 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45921 LenP2D= 93840. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.11D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999992 0.003327 -0.001722 0.001286 Ang= 0.45 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 19984683. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2565. + Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2571 2568. + Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2565. + Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2571 2568. + Error on total polarization charges = 0.04385 + SCF Done: E(RM062X) = -879.405056806 A.U. after 14 cycles + NFock= 14 Conv=0.40D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.56 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45921 LenP2D= 93840. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000063474 -0.000027209 0.000081548 + 2 6 -0.000655987 -0.000163215 -0.000525693 + 3 6 0.000890264 -0.000544904 0.000356268 + 4 7 -0.000084239 0.000860752 0.000107042 + 5 6 0.000019491 0.000225431 0.000200690 + 6 6 -0.000023083 -0.000177092 -0.000099399 + 7 6 0.000048493 0.000148636 0.000146064 + 8 6 -0.000086465 0.000022058 0.000118064 + 9 1 0.000062196 -0.000050081 0.000050285 + 10 1 0.000081011 -0.000172342 0.000068481 + 11 6 -0.000491482 -0.000282910 -0.000079753 + 12 1 0.000072285 0.000027525 0.000055989 + 13 1 -0.000028207 0.000069323 -0.000000663 + 14 1 -0.000074004 -0.000044689 -0.000026710 + 15 1 0.000030784 0.000008590 -0.000003466 + 16 1 0.000118414 -0.000039157 -0.000028315 + 17 8 0.000379316 0.000231803 -0.000049061 + 18 8 -0.000109354 -0.000038072 -0.000274888 + 19 1 -0.000243043 0.000078931 0.000011106 + 20 8 -0.000272277 -0.001012277 0.000422353 + 21 7 0.000380810 0.000450509 -0.000385461 + 22 1 -0.000014305 0.000008015 -0.000009070 + 23 1 -0.000011375 -0.000004295 -0.000017532 + 24 1 0.000008952 0.000001239 0.000012366 + 25 6 0.000271556 0.000498256 -0.000003553 + 26 6 -0.000096681 -0.000003781 0.000019945 + 27 6 -0.000025799 -0.000057894 0.000155423 + 28 6 -0.000098996 0.000045078 -0.000109071 + 29 6 -0.000002639 -0.000030606 -0.000015571 + 30 6 0.000015564 0.000010144 -0.000065869 + 31 1 -0.000057656 -0.000014239 -0.000098066 + 32 1 -0.000064922 0.000012946 -0.000088911 + 33 1 -0.000081683 0.000044608 -0.000057632 + 34 6 0.000086967 0.000002409 0.000058360 + 35 1 -0.000049619 -0.000018479 0.000062968 + 36 1 0.000050215 -0.000032305 0.000037275 + 37 1 -0.000007974 -0.000032705 -0.000025543 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001012277 RMS 0.000230946 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001317999 RMS 0.000230475 + Search for a saddle point. + Step number 38 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 8 9 10 11 12 + 13 14 15 16 17 + 18 19 20 21 22 + 23 24 25 26 27 + 28 30 31 32 33 + 34 35 36 37 38 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.19028 -0.00329 0.00107 0.00360 0.00371 + Eigenvalues --- 0.00981 0.01466 0.01625 0.01686 0.01809 + Eigenvalues --- 0.01869 0.01959 0.02105 0.02234 0.02250 + Eigenvalues --- 0.02375 0.02432 0.02634 0.02733 0.02865 + Eigenvalues --- 0.02889 0.03216 0.03450 0.03887 0.03943 + Eigenvalues --- 0.04105 0.04255 0.04329 0.04588 0.05195 + Eigenvalues --- 0.05443 0.05551 0.05595 0.05812 0.05923 + Eigenvalues --- 0.05977 0.06621 0.07094 0.07449 0.08882 + Eigenvalues --- 0.09341 0.10318 0.10476 0.10714 0.10804 + Eigenvalues --- 0.11279 0.11609 0.12051 0.12090 0.12317 + Eigenvalues --- 0.13305 0.14257 0.14628 0.14930 0.16009 + Eigenvalues --- 0.17110 0.17878 0.18489 0.18847 0.19025 + Eigenvalues --- 0.20499 0.21396 0.22022 0.22559 0.23271 + Eigenvalues --- 0.24314 0.24677 0.26870 0.27481 0.27492 + Eigenvalues --- 0.29780 0.30562 0.31655 0.32012 0.32477 + Eigenvalues --- 0.32615 0.32888 0.33075 0.33290 0.33368 + Eigenvalues --- 0.33534 0.33781 0.34132 0.34275 0.35205 + Eigenvalues --- 0.35404 0.35542 0.35576 0.35734 0.35778 + Eigenvalues --- 0.35822 0.36579 0.38967 0.41058 0.42172 + Eigenvalues --- 0.44282 0.45329 0.46511 0.50656 0.52224 + Eigenvalues --- 0.53627 0.60219 0.78568 1.12560 2.47324 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 D11 + 1 -0.38493 -0.36509 0.28976 0.25571 0.23854 + R4 R2 D17 D4 A35 + 1 0.22500 -0.22238 -0.18661 0.15570 0.14753 + RFO step: Lambda0=2.410220289D-08 Lambda=-3.29276351D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.03406246 RMS(Int)= 0.00102846 + Iteration 2 RMS(Cart)= 0.00108462 RMS(Int)= 0.00000461 + Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000442 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04808 0.00001 0.00000 -0.00007 -0.00007 2.04801 + R2 2.59505 0.00012 0.00000 0.00166 0.00166 2.59671 + R3 2.81125 -0.00011 0.00000 0.00014 0.00014 2.81139 + R4 2.51491 -0.00073 0.00000 -0.00095 -0.00095 2.51396 + R5 2.04996 -0.00001 0.00000 -0.00003 -0.00003 2.04993 + R6 2.77980 -0.00006 0.00000 -0.00037 -0.00037 2.77943 + R7 2.78539 0.00010 0.00000 0.00074 0.00074 2.78612 + R8 2.88842 0.00006 0.00000 -0.00078 -0.00078 2.88764 + R9 2.06023 -0.00002 0.00000 -0.00006 -0.00006 2.06017 + R10 2.93733 0.00058 0.00000 0.00205 0.00205 2.93938 + R11 2.88555 -0.00005 0.00000 0.00001 0.00001 2.88556 + R12 2.05137 -0.00001 0.00000 0.00003 0.00003 2.05140 + R13 2.06137 0.00000 0.00000 0.00024 0.00024 2.06161 + R14 2.87571 -0.00008 0.00000 -0.00000 -0.00001 2.87570 + R15 2.05481 -0.00000 0.00000 -0.00017 -0.00017 2.05464 + R16 2.06405 -0.00002 0.00000 0.00021 0.00021 2.06426 + R17 2.05669 -0.00008 0.00000 -0.00019 -0.00019 2.05650 + R18 2.06584 -0.00001 0.00000 0.00002 0.00002 2.06587 + R19 2.31482 0.00007 0.00000 -0.00086 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2.655120 2.386309 1.330329 0.000000 + 5 C 4.121049 3.736532 2.450566 1.470812 0.000000 + 6 C 4.770972 4.674899 3.560839 2.351539 1.528071 + 7 C 4.158454 4.393879 3.635532 2.348085 2.378706 + 8 C 2.651114 2.961549 2.470989 1.474354 2.430298 + 9 H 2.310959 2.910283 2.850125 2.132999 3.269395 + 10 H 4.532871 3.947763 2.581073 2.096115 1.090195 + 11 C 4.997684 4.564586 3.364949 2.552233 1.555452 + 12 H 5.787420 5.662573 4.493246 3.288595 2.170627 + 13 H 4.958251 4.858420 3.788315 2.786249 2.158902 + 14 H 4.738642 5.130079 4.507301 3.295681 3.363231 + 15 H 4.541499 4.783694 4.064426 2.779366 2.724904 + 16 H 2.654549 3.043434 2.732757 2.092051 3.036346 + 17 O 6.177622 5.742688 4.486863 3.634046 2.355843 + 18 O 4.741442 4.299354 3.343171 2.807270 2.437433 + 19 H 3.702928 3.388305 2.799206 2.470240 2.845993 + 20 O 2.496502 2.131743 2.437424 2.962077 4.018311 + 21 N 3.001565 2.875308 2.784559 2.718059 3.571119 + 22 H 4.409335 5.291728 6.079940 5.933614 7.146452 + 23 H 6.093431 6.630653 6.513232 5.624535 6.016323 + 24 H 5.886823 6.704691 7.065155 6.464177 7.310556 + 25 C 3.230081 3.555262 3.701603 3.371285 4.304278 + 26 C 4.985648 5.734012 6.061621 5.499123 6.374330 + 27 C 4.368336 4.716626 4.585584 3.885264 4.456018 + 28 C 3.011017 3.632973 4.235269 4.139424 5.320167 + 29 C 4.036248 4.830702 5.426848 5.151117 6.268350 + 30 C 5.123866 5.685975 5.703819 4.953150 5.561651 + 31 H 4.919570 5.081011 4.664386 3.835604 4.046259 + 32 H 2.570544 3.152966 4.050011 4.289468 5.601400 + 33 H 3.082749 2.129964 1.084776 2.048599 2.596226 + 34 C 2.211917 1.487726 2.506720 3.747712 4.951631 + 35 H 2.547620 2.125810 3.289699 4.425193 5.684217 + 36 H 2.601958 2.143232 3.148271 4.338496 5.549101 + 37 H 3.097308 2.138175 2.633869 3.956559 4.916776 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.526972 0.000000 + 8 C 2.379711 1.521757 0.000000 + 9 H 3.340145 2.196512 1.088255 0.000000 + 10 H 2.191965 3.320528 3.231716 4.127792 0.000000 + 11 C 2.556300 3.207099 3.498409 4.039657 2.121065 + 12 H 1.085552 2.205937 3.360414 4.222013 2.719701 + 13 H 1.090954 2.159814 2.729395 3.792975 2.394227 + 14 H 2.203572 1.087271 2.177160 2.709431 4.201981 + 15 H 2.158651 1.092360 2.153033 2.419755 3.787701 + 16 H 2.816530 2.175084 1.093209 1.769242 3.580449 + 17 O 2.895209 3.811313 4.445771 5.067811 2.667862 + 18 O 3.571184 3.808597 3.786125 4.011493 3.017090 + 19 H 3.944538 3.737600 3.285797 3.195650 3.537036 + 20 O 5.159888 4.772630 3.677975 3.306362 4.468014 + 21 N 4.558320 4.045589 3.255740 2.835458 4.265437 + 22 H 7.357241 6.029611 5.200630 4.115396 8.002959 + 23 H 5.848649 4.622182 4.938890 4.263405 7.095116 + 24 H 7.184174 5.743127 5.541036 4.566949 8.336123 + 25 C 4.902173 3.969949 3.284991 2.492427 5.177534 + 26 C 6.392392 5.014745 4.702482 3.707980 7.382066 + 27 C 4.755991 3.727422 3.592095 2.912932 5.464179 + 28 C 5.826381 4.736197 3.799694 2.794707 6.134949 + 29 C 6.501747 5.200003 4.477735 3.396815 7.171195 + 30 C 5.574086 4.313839 4.308559 3.498776 6.612593 + 31 H 4.371671 3.599653 3.774520 3.381686 5.049643 + 32 H 6.260949 5.300795 4.127380 3.209972 6.272709 + 33 H 3.933034 4.355771 3.407202 3.882059 2.327532 + 34 C 6.016532 5.862728 4.435298 4.359162 4.934363 + 35 H 6.760052 6.441737 5.003063 4.702086 5.785945 + 36 H 6.462980 6.312195 4.848446 4.829632 5.453635 + 37 H 6.149827 6.240611 4.934718 5.009351 4.710937 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.622961 0.000000 + 13 H 3.452072 1.773025 0.000000 + 14 H 4.238714 2.706303 2.472537 0.000000 + 15 H 2.998790 2.468544 3.055040 1.769104 0.000000 + 16 H 4.349708 3.863700 2.732173 2.433143 3.053576 + 17 O 1.224497 2.488522 3.734972 4.708431 3.563856 + 18 O 1.272509 3.766232 4.490371 4.876689 3.397592 + 19 H 2.327118 4.417137 4.799747 4.773197 3.349478 + 20 O 4.086745 5.914888 5.742234 5.683822 4.673745 + 21 N 3.392465 5.186811 5.317792 4.978849 3.719593 + 22 H 7.420608 8.082973 7.887491 6.240098 5.758517 + 23 H 5.677180 6.009736 6.739762 4.840732 3.703713 + 24 H 7.339898 7.633849 7.867153 5.779080 5.166904 + 25 C 4.210486 5.512113 5.683543 4.700825 3.495145 + 26 C 6.380804 6.887428 7.111851 5.218019 4.430707 + 27 C 4.125274 5.137252 5.669262 4.362020 2.931713 + 28 C 5.474302 6.556689 6.457314 5.279197 4.433111 + 29 C 6.432925 7.169597 7.123963 5.508100 4.823332 + 30 C 5.342504 5.913505 6.427575 4.649445 3.510991 + 31 H 3.410091 4.563482 5.387207 4.340772 2.662895 + 32 H 5.877885 7.085938 6.783089 5.875791 5.162626 + 33 H 3.319964 4.738867 4.122621 5.279905 4.752528 + 34 C 5.685339 6.987107 6.114677 6.590567 6.253183 + 35 H 6.239283 7.707919 6.965205 7.169399 6.697878 + 36 H 6.476427 7.484775 6.389100 6.916056 6.840345 + 37 H 5.526596 7.045429 6.254500 7.059953 6.610670 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.237807 0.000000 + 18 O 4.740870 2.223774 0.000000 + 19 H 4.248427 3.453924 1.346718 0.000000 + 20 O 4.310166 5.288575 3.260237 2.049339 0.000000 + 21 N 4.130466 4.555777 2.496729 1.150099 1.241998 + 22 H 5.578411 8.480878 6.800638 5.566663 4.801154 + 23 H 5.819118 6.259164 5.259637 4.706179 5.626797 + 24 H 6.127611 8.158126 6.841670 5.897025 5.983240 + 25 C 4.166287 5.290940 3.445195 2.226155 2.284817 + 26 C 5.374104 7.260478 5.830004 4.837054 4.920470 + 27 C 4.588219 4.990496 3.485157 2.660836 3.525366 + 28 C 4.419582 6.593719 4.762027 3.476555 2.745064 + 29 C 5.025534 7.465523 5.802852 4.611416 4.127476 + 30 C 5.177629 6.108652 4.819116 4.037183 4.678726 + 31 H 4.850394 4.125404 2.801763 2.374272 3.827920 + 32 H 4.576859 7.061435 5.145727 3.809013 2.462499 + 33 H 3.658167 4.332198 3.332007 3.090805 2.865835 + 34 C 4.395369 6.837311 5.315298 4.427850 2.771731 + 35 H 5.068488 7.428216 5.671657 4.625576 2.679462 + 36 H 4.559762 7.595718 6.243108 5.394409 3.799554 + 37 H 4.969892 6.607644 5.163153 4.473437 3.026028 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569998 0.000000 + 23 H 4.522428 4.284301 0.000000 + 24 H 5.244185 2.470062 2.474664 0.000000 + 25 C 1.399223 3.376371 3.379347 3.846110 0.000000 + 26 C 4.162646 2.145859 2.149341 1.081638 2.764472 + 27 C 2.387692 3.867177 2.136763 3.383999 1.396027 + 28 C 2.437582 2.138278 3.873451 3.387645 1.394235 + 29 C 3.688295 1.081793 3.391620 2.145480 2.394280 + 30 C 3.656129 3.390875 1.081660 2.147138 2.397421 + 31 H 2.588322 4.950101 2.482815 4.290655 2.146493 + 32 H 2.674679 2.482845 4.954169 4.290387 2.146575 + 33 H 3.313893 7.038851 7.299362 8.015618 4.460702 + 34 C 3.866944 6.054653 7.901065 7.789286 4.650110 + 35 H 3.866289 5.598191 7.830048 7.517737 4.519007 + 36 H 4.833568 6.487311 8.619467 8.329413 5.486424 + 37 H 4.129448 6.954248 8.442965 8.571541 5.156389 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405597 0.000000 + 28 C 2.409821 2.429890 0.000000 + 29 C 1.390164 2.785398 1.386093 0.000000 + 30 C 1.392096 1.383235 2.791801 2.411228 0.000000 + 31 H 3.396237 1.083122 3.403204 3.868312 2.155434 + 32 H 3.397047 3.403693 1.080937 2.156189 3.872533 + 33 H 6.984844 5.309475 5.105579 6.364640 6.528806 + 34 C 6.834200 5.934184 4.538193 5.760923 6.906736 + 35 H 6.586439 5.888460 4.203171 5.404649 6.788844 + 36 H 7.439725 6.749887 5.224438 6.323312 7.623987 + 37 H 7.569745 6.385364 5.268547 6.570143 7.488808 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285263 0.000000 + 33 H 5.231046 4.871029 0.000000 + 34 C 6.318858 3.772594 2.727941 0.000000 + 35 H 6.381560 3.285458 3.571303 1.092026 0.000000 + 36 H 7.185971 4.418971 3.393606 1.092401 1.758451 + 37 H 6.612957 4.568932 2.398928 1.089557 1.769097 + 36 37 + 36 H 0.000000 + 37 H 1.770638 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.650256 2.229597 1.195597 + 2 6 0 0.148068 2.598148 0.562052 + 3 6 0 1.250365 1.805126 0.351666 + 4 7 0 1.303599 0.512685 0.662373 + 5 6 0 2.470568 -0.319974 0.333511 + 6 6 0 2.524217 -1.319993 1.487670 + 7 6 0 1.045917 -1.516184 1.815973 + 8 6 0 0.496016 -0.099677 1.733140 + 9 1 0 -0.568405 -0.058352 1.510431 + 10 1 0 3.356185 0.314073 0.286684 + 11 6 0 2.402261 -1.029275 -1.049116 + 12 1 0 3.038521 -2.229904 1.194451 + 13 1 0 3.041204 -0.876529 2.339870 + 14 1 0 0.868011 -1.966774 2.789357 + 15 1 0 0.575619 -2.141009 1.053304 + 16 1 0 0.676841 0.455261 2.657506 + 17 8 0 3.276369 -1.861668 -1.255156 + 18 8 0 1.497003 -0.679074 -1.872005 + 19 1 0 0.354151 -0.044026 -1.549122 + 20 8 0 -0.582407 1.754804 -1.254401 + 21 7 0 -0.611428 0.513204 -1.266491 + 22 1 0 -4.621854 0.334536 0.917414 + 23 1 0 -2.707859 -3.340998 -0.169923 + 24 1 0 -4.588826 -2.135194 0.894013 + 25 6 0 -1.703108 -0.159389 -0.706420 + 26 6 0 -3.776966 -1.580246 0.443616 + 27 6 0 -1.676864 -1.554982 -0.729343 + 28 6 0 -2.761519 0.531736 -0.118200 + 29 6 0 -3.795213 -0.190272 0.457503 + 30 6 0 -2.719066 -2.259510 -0.154198 + 31 1 0 -0.843692 -2.063779 -1.198495 + 32 1 0 -2.766725 1.612629 -0.126374 + 33 1 0 2.069821 2.176915 -0.254143 + 34 6 0 0.113668 4.031494 0.164985 + 35 1 0 -0.830700 4.258937 -0.333973 + 36 1 0 0.186146 4.688215 1.034929 + 37 1 0 0.928840 4.270668 -0.517237 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4879269 0.3381775 0.2641072 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.5324863661 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.5297846749 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.5224612664 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45885 LenP2D= 93719. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.17D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999991 0.001705 -0.003784 -0.001219 Ang= 0.50 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20186508. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2588. + Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2588 2526. + Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2588. + Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2590 2588. + Error on total polarization charges = 0.04374 + SCF Done: E(RM062X) = -879.404984395 A.U. after 11 cycles + NFock= 11 Conv=0.89D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45885 LenP2D= 93719. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000063177 -0.000007358 0.000190196 + 2 6 0.000169473 -0.000368053 -0.000196652 + 3 6 -0.001070745 0.000294292 -0.000493901 + 4 7 0.000634216 0.000094053 0.000546666 + 5 6 -0.000278474 0.000158756 -0.000687883 + 6 6 -0.000060156 -0.000069285 -0.000019907 + 7 6 -0.000079497 0.000093811 -0.000234500 + 8 6 -0.000058067 0.000048458 -0.000291113 + 9 1 -0.000284627 -0.000060313 -0.000314971 + 10 1 0.000076161 -0.000110209 0.000206880 + 11 6 -0.000543542 -0.000443593 0.000905684 + 12 1 -0.000072832 -0.000005732 -0.000002301 + 13 1 0.000044443 -0.000067562 -0.000013401 + 14 1 0.000148560 0.000090954 0.000062625 + 15 1 -0.000228638 -0.000063670 0.000088700 + 16 1 -0.000167949 -0.000020209 0.000078521 + 17 8 0.000410135 0.000493398 -0.000153910 + 18 8 0.000203252 -0.000555595 -0.000742841 + 19 1 -0.000095375 0.000338883 -0.000053888 + 20 8 0.000312572 -0.000345771 0.000455095 + 21 7 0.000342606 0.000550405 0.000202420 + 22 1 -0.000003772 -0.000001468 -0.000015835 + 23 1 0.000006034 0.000006878 0.000018809 + 24 1 0.000001920 0.000004529 -0.000001954 + 25 6 0.000101916 -0.000126978 0.000413700 + 26 6 0.000025851 0.000013767 -0.000069059 + 27 6 0.000244693 -0.000002246 0.000237934 + 28 6 0.000136335 0.000032820 -0.000065166 + 29 6 -0.000008508 0.000010720 0.000030479 + 30 6 -0.000023654 -0.000008812 -0.000004650 + 31 1 -0.000011507 0.000005299 -0.000012857 + 32 1 0.000026913 0.000007871 -0.000000432 + 33 1 0.000046674 0.000006895 0.000010018 + 34 6 -0.000026356 -0.000017982 0.000058614 + 35 1 0.000052503 -0.000000953 -0.000142299 + 36 1 -0.000121425 0.000005962 -0.000026168 + 37 1 0.000087691 0.000018038 0.000037347 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001070745 RMS 0.000262170 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.008481678 RMS 0.000897835 + Search for a saddle point. + Step number 39 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.19029 -0.00329 0.00107 0.00360 0.00371 + Eigenvalues --- 0.00981 0.01466 0.01625 0.01686 0.01809 + Eigenvalues --- 0.01869 0.01959 0.02105 0.02235 0.02251 + Eigenvalues --- 0.02375 0.02432 0.02634 0.02733 0.02865 + Eigenvalues --- 0.02889 0.03216 0.03450 0.03887 0.03942 + Eigenvalues --- 0.04105 0.04254 0.04329 0.04587 0.05195 + Eigenvalues --- 0.05443 0.05551 0.05595 0.05811 0.05922 + Eigenvalues --- 0.05976 0.06620 0.07094 0.07449 0.08882 + Eigenvalues --- 0.09341 0.10318 0.10476 0.10714 0.10806 + Eigenvalues --- 0.11279 0.11608 0.12051 0.12090 0.12317 + Eigenvalues --- 0.13304 0.14257 0.14629 0.14929 0.16009 + Eigenvalues --- 0.17107 0.17878 0.18483 0.18848 0.19026 + Eigenvalues --- 0.20498 0.21397 0.22023 0.22560 0.23265 + Eigenvalues --- 0.24308 0.24672 0.26869 0.27478 0.27492 + Eigenvalues --- 0.29776 0.30560 0.31655 0.32012 0.32477 + Eigenvalues --- 0.32615 0.32888 0.33075 0.33290 0.33368 + Eigenvalues --- 0.33534 0.33781 0.34132 0.34275 0.35205 + Eigenvalues --- 0.35404 0.35542 0.35576 0.35734 0.35778 + Eigenvalues --- 0.35822 0.36579 0.38966 0.41059 0.42173 + Eigenvalues --- 0.44281 0.45329 0.46510 0.50656 0.52224 + Eigenvalues --- 0.53627 0.60219 0.78568 1.12539 2.47307 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 D11 + 1 0.38494 0.36509 -0.28977 -0.25500 -0.23863 + R4 R2 D17 D4 A35 + 1 -0.22499 0.22238 0.18658 -0.15555 -0.14751 + RFO step: Lambda0=4.730264358D-05 Lambda=-3.48527835D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.03881505 RMS(Int)= 0.00076528 + Iteration 2 RMS(Cart)= 0.00179930 RMS(Int)= 0.00000950 + Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000947 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000947 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04801 0.00008 0.00000 0.00039 0.00039 2.04840 + R2 2.59671 -0.00042 0.00000 -0.00542 -0.00542 2.59129 + R3 2.81139 0.00002 0.00000 -0.00024 -0.00024 2.81116 + R4 2.51396 0.00004 0.00000 0.00317 0.00317 2.51713 + R5 2.04993 0.00003 0.00000 0.00009 0.00009 2.05002 + R6 2.77943 0.00030 0.00000 -0.00114 -0.00113 2.77830 + R7 2.78612 -0.00019 0.00000 -0.00187 -0.00186 2.78426 + R8 2.88764 -0.00012 0.00000 0.00252 0.00251 2.89015 + R9 2.06017 -0.00001 0.00000 -0.00015 -0.00015 2.06002 + R10 2.93938 -0.00120 0.00000 -0.00377 -0.00377 2.93560 + R11 2.88556 0.00027 0.00000 0.00028 0.00028 2.88584 + R12 2.05140 -0.00002 0.00000 0.00001 0.00001 2.05140 + R13 2.06161 -0.00001 0.00000 -0.00029 -0.00029 2.06132 + R14 2.87570 -0.00007 0.00000 -0.00007 -0.00008 2.87563 + R15 2.05464 0.00000 0.00000 0.00029 0.00029 2.05493 + R16 2.06426 0.00010 0.00000 -0.00025 -0.00025 2.06401 + R17 2.05650 0.00031 0.00000 0.00054 0.00054 2.05704 + R18 2.06587 0.00000 0.00000 0.00011 0.00011 2.06598 + R19 2.31396 -0.00008 0.00000 0.00012 0.00012 2.31409 + R20 2.40469 -0.00118 0.00000 0.00153 0.00153 2.40623 + R21 2.54493 -0.00019 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Predicted change in Energy=-3.830858D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.295307 2.321731 1.169499 + 2 6 0 0.485303 2.598119 0.470043 + 3 6 0 1.476993 1.693726 0.189043 + 4 7 0 1.423077 0.405374 0.522938 + 5 6 0 2.469783 -0.547298 0.125009 + 6 6 0 2.496303 -1.543933 1.284784 + 7 6 0 1.036436 -1.570620 1.732191 + 8 6 0 0.633965 -0.104985 1.657683 + 9 1 0 -0.433778 0.042920 1.506139 + 10 1 0 3.413281 -0.011516 0.019657 + 11 6 0 2.251590 -1.254992 -1.240561 + 12 1 0 2.879407 -2.508142 0.965464 + 13 1 0 3.126297 -1.160361 2.088419 + 14 1 0 0.896063 -1.979884 2.729833 + 15 1 0 0.438148 -2.156201 1.030691 + 16 1 0 0.931311 0.439853 2.557666 + 17 8 0 3.061808 -2.134642 -1.503836 + 18 8 0 1.311040 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1.470212 0.000000 + 6 C 4.769669 4.675951 3.566802 2.352025 1.529400 + 7 C 4.152175 4.390347 3.637492 2.348688 2.384262 + 8 C 2.644017 2.956241 2.470417 1.473367 2.432069 + 9 H 2.307700 2.906415 2.847972 2.132127 3.269028 + 10 H 4.529880 3.947923 2.585682 2.094756 1.090115 + 11 C 5.008795 4.570820 3.367299 2.559918 1.553455 + 12 H 5.783435 5.661367 4.497253 3.287141 2.172341 + 13 H 4.967570 4.870335 3.804424 2.793423 2.159128 + 14 H 4.728414 5.121863 4.504276 3.292048 3.363630 + 15 H 4.539725 4.787494 4.075476 2.790978 2.745245 + 16 H 2.640656 3.035656 2.735021 2.093595 3.042891 + 17 O 6.186776 5.738780 4.475922 3.639359 2.350168 + 18 O 4.769573 4.328690 3.367379 2.825402 2.441748 + 19 H 3.720606 3.404622 2.801146 2.463124 2.825084 + 20 O 2.496167 2.131019 2.418074 2.938155 3.992296 + 21 N 3.000957 2.873629 2.764132 2.687598 3.536735 + 22 H 4.374022 5.263062 6.042788 5.889102 7.101570 + 23 H 6.064128 6.606307 6.474643 5.568541 5.952193 + 24 H 5.848735 6.673281 7.022486 6.408745 7.251871 + 25 C 3.214570 3.541806 3.671370 3.326993 4.258031 + 26 C 4.950345 5.705056 6.020460 5.444478 6.317000 + 27 C 4.348301 4.699543 4.551898 3.833278 4.397603 + 28 C 2.985422 3.611783 4.201767 4.097100 5.277852 + 29 C 4.001991 4.803061 5.388642 5.103039 6.219799 + 30 C 5.094818 5.661873 5.665216 4.897597 5.500433 + 31 H 4.905817 5.069166 4.635848 3.788123 3.986854 + 32 H 2.550055 3.134620 4.020996 4.256103 5.567651 + 33 H 3.081723 2.128393 1.084825 2.049600 2.597397 + 34 C 2.212148 1.487601 2.505109 3.747656 4.951327 + 35 H 2.571444 2.126526 3.265768 4.405713 5.654607 + 36 H 2.579049 2.142838 3.176525 4.362497 5.584617 + 37 H 3.098646 2.138800 2.626574 3.953591 4.911804 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527120 0.000000 + 8 C 2.382840 1.521716 0.000000 + 9 H 3.339532 2.194571 1.088539 0.000000 + 10 H 2.188538 3.318580 3.227455 4.124616 0.000000 + 11 C 2.553574 3.226992 3.512698 4.054644 2.117524 + 12 H 1.085556 2.205302 3.361003 4.216330 2.722630 + 13 H 1.090802 2.159335 2.740633 3.802771 2.383691 + 14 H 2.199770 1.087423 2.175648 2.712497 4.189978 + 15 H 2.162276 1.092225 2.153822 2.412973 3.804376 + 16 H 2.829282 2.175882 1.093267 1.768257 3.578464 + 17 O 2.906051 3.859031 4.473157 5.101063 2.636707 + 18 O 3.560312 3.811120 3.796931 4.020099 3.036792 + 19 H 3.915108 3.719619 3.275294 3.187521 3.530453 + 20 O 5.129793 4.742810 3.648612 3.275591 4.454731 + 21 N 4.514884 4.006281 3.219017 2.799754 4.244303 + 22 H 7.293231 5.959280 5.135214 4.050980 7.960202 + 23 H 5.740093 4.510601 4.854696 4.190670 7.035592 + 24 H 7.091630 5.644425 5.457850 4.490856 8.278664 + 25 C 4.837329 3.903078 3.222569 2.426761 5.141858 + 26 C 6.303534 4.918529 4.619637 3.628080 7.328184 + 27 C 4.666160 3.634874 3.516422 2.841462 5.416153 + 28 C 5.768506 4.673677 3.738651 2.728309 6.099281 + 29 C 6.431194 5.122692 4.405831 3.323132 7.126473 + 30 C 5.475375 4.208856 4.224301 3.420421 6.557392 + 31 H 4.277855 3.511340 3.708587 3.325759 5.002769 + 32 H 6.218639 5.254849 4.081966 3.161541 6.245372 + 33 H 3.940459 4.359160 3.407254 3.879341 2.337476 + 34 C 6.021849 5.860925 4.432022 4.353793 4.939470 + 35 H 6.745671 6.430011 4.997183 4.697471 5.761464 + 36 H 6.502828 6.326428 4.856135 4.819751 5.503537 + 37 H 6.144532 6.235495 4.926216 5.008505 4.704742 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.613635 0.000000 + 13 H 3.443280 1.771580 0.000000 + 14 H 4.257575 2.706604 2.461092 0.000000 + 15 H 3.042915 2.467359 3.055590 1.768575 0.000000 + 16 H 4.363733 3.875676 2.756600 2.426110 3.051944 + 17 O 1.224561 2.504039 3.722590 4.757977 3.647996 + 18 O 1.273320 3.739769 4.485006 4.880312 3.412021 + 19 H 2.316627 4.376527 4.779057 4.759679 3.342323 + 20 O 4.073120 5.878353 5.723647 5.655840 4.651550 + 21 N 3.379295 5.135963 5.283888 4.944562 3.689199 + 22 H 7.411594 8.013290 7.827553 6.167158 5.688720 + 23 H 5.664412 5.888655 6.626643 4.723156 3.588537 + 24 H 7.328793 7.533751 7.771026 5.672135 5.068855 + 25 C 4.197757 5.440338 5.626463 4.639820 3.432251 + 26 C 6.369096 6.791431 7.022478 5.117441 4.334494 + 27 C 4.110192 5.038130 5.583842 4.275711 2.836914 + 28 C 5.463409 6.492816 6.407099 5.219220 4.373086 + 29 C 6.422697 7.093217 7.057109 5.429433 4.747282 + 30 C 5.329468 5.805289 6.328385 4.542771 3.402470 + 31 H 3.392618 4.456316 5.297830 4.260417 2.573304 + 32 H 5.866990 7.037328 6.751465 5.832228 5.118319 + 33 H 3.313296 4.745336 4.139399 5.277779 4.766860 + 34 C 5.684942 6.989816 6.134445 6.584567 6.256222 + 35 H 6.198003 7.684148 6.973118 7.164041 6.682861 + 36 H 6.505699 7.524622 6.450486 6.921965 6.851920 + 37 H 5.533560 7.041465 6.251139 7.045089 6.623613 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.259548 0.000000 + 18 O 4.755709 2.223119 0.000000 + 19 H 4.241265 3.451601 1.345625 0.000000 + 20 O 4.283495 5.274264 3.266652 2.052038 0.000000 + 21 N 4.096727 4.553142 2.497698 1.152143 1.239614 + 22 H 5.498678 8.496664 6.798605 5.568577 4.795620 + 23 H 5.723364 6.290789 5.247694 4.705505 5.624244 + 24 H 6.026967 8.184723 6.833649 5.897012 5.977907 + 25 C 4.104580 5.300026 3.441367 2.227333 2.282600 + 26 C 5.278044 7.283670 5.822419 4.837017 4.915300 + 27 C 4.511410 5.009336 3.474649 2.659667 3.523211 + 28 C 4.353323 6.602357 4.760255 3.477972 2.739788 + 29 C 4.941909 7.481938 5.799359 4.612807 4.122057 + 30 C 5.084733 6.134440 4.808933 4.036667 4.675462 + 31 H 4.783989 4.145656 2.786651 2.371324 3.827083 + 32 H 4.527320 7.062507 5.145932 3.809868 2.455801 + 33 H 3.663082 4.301435 3.353705 3.088934 2.849416 + 34 C 4.393804 6.820091 5.339916 4.439545 2.772407 + 35 H 5.076627 7.372754 5.645931 4.595333 2.642991 + 36 H 4.572008 7.611735 6.287166 5.411380 3.787725 + 37 H 4.951187 6.587364 5.214073 4.517359 3.073808 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.568981 0.000000 + 23 H 4.523863 4.284405 0.000000 + 24 H 5.243547 2.469895 2.474081 0.000000 + 25 C 1.400157 3.375963 3.378657 3.844519 0.000000 + 26 C 4.161991 2.145999 2.149181 1.081656 2.762863 + 27 C 2.388922 3.867800 2.137087 3.383745 1.395533 + 28 C 2.436224 2.138526 3.873560 3.387136 1.393900 + 29 C 3.687439 1.081758 3.391983 2.145320 2.393615 + 30 C 3.656902 3.391300 1.081632 2.146819 2.396472 + 31 H 2.590101 4.950632 2.483720 4.290614 2.146210 + 32 H 2.671568 2.483914 4.954244 4.290413 2.146082 + 33 H 3.295624 7.007131 7.266330 7.979050 4.435749 + 34 C 3.865663 6.031426 7.883813 7.765070 4.641735 + 35 H 3.834597 5.607670 7.815507 7.516343 4.501625 + 36 H 4.821923 6.404783 8.572269 8.256522 5.452361 + 37 H 4.167925 6.963650 8.458522 8.579502 5.185852 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405415 0.000000 + 28 C 2.409321 2.430203 0.000000 + 29 C 1.390247 2.786058 1.386012 0.000000 + 30 C 1.392013 1.383349 2.791937 2.411810 0.000000 + 31 H 3.396207 1.083040 3.403296 3.868880 2.155769 + 32 H 3.396932 3.403561 1.080900 2.156504 3.872629 + 33 H 6.949941 5.280959 5.077652 6.332479 6.496098 + 34 C 6.812511 5.923038 4.522743 5.739745 6.889748 + 35 H 6.581697 5.868884 4.198017 5.405375 6.775856 + 36 H 7.373763 6.716224 5.166575 6.251916 7.574668 + 37 H 7.581598 6.409343 5.290371 6.583455 7.505698 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284702 0.000000 + 33 H 5.206151 4.846022 0.000000 + 34 C 6.311609 3.757931 2.727169 0.000000 + 35 H 6.355792 3.285621 3.533808 1.092611 0.000000 + 36 H 7.166378 4.356328 3.438212 1.092081 1.758299 + 37 H 6.639680 4.592362 2.389847 1.089605 1.768485 + 36 37 + 36 H 0.000000 + 37 H 1.770897 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.691399 2.222417 1.194898 + 2 6 0 0.120734 2.597992 0.583042 + 3 6 0 1.222401 1.806710 0.381700 + 4 7 0 1.268789 0.509199 0.679284 + 5 6 0 2.441181 -0.320788 0.366004 + 6 6 0 2.457434 -1.347126 1.499771 + 7 6 0 0.971604 -1.533923 1.798956 + 8 6 0 0.430128 -0.114110 1.718006 + 9 1 0 -0.627466 -0.068607 1.464347 + 10 1 0 3.330535 0.309607 0.367239 + 11 6 0 2.429761 -1.001769 -1.030189 + 12 1 0 2.966426 -2.257362 1.198389 + 13 1 0 2.964110 -0.929049 2.370598 + 14 1 0 0.778104 -1.987495 2.768142 + 15 1 0 0.507147 -2.153064 1.028307 + 16 1 0 0.581628 0.428009 2.655229 + 17 8 0 3.347517 -1.787128 -1.231398 + 18 8 0 1.531532 -0.676196 -1.871932 + 19 1 0 0.390356 -0.036903 -1.556136 + 20 8 0 -0.557826 1.757677 -1.253985 + 21 7 0 -0.578554 0.518378 -1.272746 + 22 1 0 -4.614422 0.317282 0.859605 + 23 1 0 -2.654405 -3.348812 -0.176837 + 24 1 0 -4.558704 -2.151978 0.853845 + 25 6 0 -1.671906 -0.162829 -0.724131 + 26 6 0 -3.746239 -1.592963 0.409569 + 27 6 0 -1.632108 -1.557732 -0.737267 + 28 6 0 -2.742668 0.523674 -0.153921 + 29 6 0 -3.777320 -0.203070 0.413852 + 30 6 0 -2.675280 -2.267403 -0.169981 + 31 1 0 -0.788841 -2.061939 -1.192955 + 32 1 0 -2.755575 1.604393 -0.168921 + 33 1 0 2.055509 2.184329 -0.201550 + 34 6 0 0.089448 4.032910 0.191905 + 35 1 0 -0.810437 4.243027 -0.391068 + 36 1 0 0.065866 4.684517 1.067972 + 37 1 0 0.957119 4.296322 -0.412248 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4893572 0.3417638 0.2663373 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1536.2642217532 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1536.2615170627 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1536.2542677265 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45941 LenP2D= 93928. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.06D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999964 -0.003464 0.007336 -0.002527 Ang= -0.97 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20093232. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 956. + Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 1634 956. + Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 465. + Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2165 939. + Error on total polarization charges = 0.04386 + SCF Done: E(RM062X) = -879.405041052 A.U. after 12 cycles + NFock= 12 Conv=0.71D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.55 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45941 LenP2D= 93928. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000154417 0.000104995 0.000036308 + 2 6 -0.000751614 0.000573454 0.000188877 + 3 6 0.001759116 -0.001065226 0.000646961 + 4 7 -0.000466181 0.000705816 -0.000578507 + 5 6 0.000372821 -0.000191701 0.000554438 + 6 6 -0.000146209 0.000107865 0.000037184 + 7 6 0.000069285 -0.000070074 0.000188890 + 8 6 0.000002122 -0.000085207 0.000483026 + 9 1 0.000423460 0.000030743 0.000343945 + 10 1 0.000003250 -0.000054351 -0.000052752 + 11 6 0.000443354 0.000625430 -0.000951301 + 12 1 0.000029907 -0.000010449 -0.000035685 + 13 1 0.000010267 -0.000017026 0.000021314 + 14 1 -0.000107194 -0.000022292 -0.000029497 + 15 1 0.000248581 0.000005336 0.000016713 + 16 1 0.000152589 -0.000003076 -0.000082338 + 17 8 -0.000139533 -0.000244482 0.000059356 + 18 8 -0.000440300 0.000028932 0.000899703 + 19 1 0.000287807 -0.000273455 -0.000068039 + 20 8 -0.000488095 0.001429176 -0.000677485 + 21 7 -0.000642733 -0.001611544 -0.000224109 + 22 1 -0.000008019 0.000001796 0.000006549 + 23 1 -0.000011996 -0.000013459 -0.000020287 + 24 1 -0.000000922 -0.000002596 -0.000005244 + 25 6 -0.000157631 0.000253520 -0.000649953 + 26 6 -0.000077089 0.000002663 0.000106013 + 27 6 -0.000339279 0.000013182 -0.000216298 + 28 6 -0.000181419 -0.000099193 -0.000011956 + 29 6 -0.000015975 -0.000071982 -0.000022283 + 30 6 0.000039967 0.000046120 -0.000017516 + 31 1 -0.000001447 0.000006762 -0.000018740 + 32 1 -0.000078513 -0.000020071 -0.000025858 + 33 1 -0.000055857 -0.000011396 0.000009961 + 34 6 0.000139695 0.000074719 -0.000015630 + 35 1 -0.000023199 -0.000097390 0.000040666 + 36 1 0.000006573 -0.000032562 0.000025787 + 37 1 -0.000010005 -0.000012975 0.000037786 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001759116 RMS 0.000393845 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.013533814 RMS 0.001467478 + Search for a saddle point. + Step number 40 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 10 12 13 14 + 15 16 17 18 19 + 20 21 22 23 24 + 25 26 27 28 29 + 30 31 32 33 34 + 35 36 37 38 39 + 40 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.20757 0.00008 0.00208 0.00361 0.00404 + Eigenvalues --- 0.01067 0.01481 0.01527 0.01671 0.01803 + Eigenvalues --- 0.01867 0.01955 0.02100 0.02216 0.02246 + Eigenvalues --- 0.02374 0.02435 0.02660 0.02786 0.02865 + Eigenvalues --- 0.02889 0.03227 0.03461 0.03884 0.03947 + Eigenvalues --- 0.04111 0.04274 0.04339 0.04579 0.05187 + Eigenvalues --- 0.05450 0.05554 0.05602 0.05846 0.05927 + Eigenvalues --- 0.06022 0.06616 0.07093 0.07462 0.08882 + Eigenvalues --- 0.09335 0.10361 0.10511 0.10719 0.10803 + Eigenvalues --- 0.11284 0.11622 0.12051 0.12095 0.12317 + Eigenvalues --- 0.13338 0.14268 0.14626 0.14927 0.16021 + Eigenvalues --- 0.17119 0.17883 0.18498 0.18849 0.19028 + Eigenvalues --- 0.20506 0.21443 0.22004 0.22561 0.23278 + Eigenvalues --- 0.24346 0.24704 0.26928 0.27488 0.27502 + Eigenvalues --- 0.29809 0.30555 0.31664 0.32023 0.32479 + Eigenvalues --- 0.32615 0.32893 0.33081 0.33351 0.33387 + Eigenvalues --- 0.33543 0.33783 0.34133 0.34280 0.35205 + Eigenvalues --- 0.35404 0.35546 0.35577 0.35736 0.35778 + Eigenvalues --- 0.35822 0.36592 0.38921 0.41068 0.42542 + Eigenvalues --- 0.44763 0.45433 0.46547 0.50658 0.52330 + Eigenvalues --- 0.53658 0.60315 0.78575 1.14116 2.53306 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 D11 + 1 -0.38264 -0.36078 0.29643 0.24949 0.22569 + R4 R2 D17 D4 A35 + 1 0.22406 -0.22068 -0.17540 0.16174 0.15866 + RFO step: Lambda0=9.896657234D-05 Lambda=-3.75342376D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.05540576 RMS(Int)= 0.00208127 + Iteration 2 RMS(Cart)= 0.01255634 RMS(Int)= 0.00003983 + Iteration 3 RMS(Cart)= 0.00003783 RMS(Int)= 0.00003501 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003501 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04840 -0.00011 0.00000 -0.00036 -0.00036 2.04804 + R2 2.59129 0.00082 0.00000 0.00463 0.00463 2.59593 + R3 2.81116 -0.00008 0.00000 0.00048 0.00048 2.81164 + R4 2.51713 -0.00064 0.00000 -0.00396 -0.00396 2.51317 + R5 2.05002 -0.00005 0.00000 0.00026 0.00026 2.05028 + R6 2.77830 -0.00045 0.00000 -0.00165 -0.00161 2.77669 + R7 2.78426 0.00033 0.00000 -0.00158 -0.00151 2.78275 + R8 2.89015 0.00024 0.00000 0.00373 0.00368 2.89383 + R9 2.06002 -0.00002 0.00000 -0.00082 -0.00082 2.05920 + R10 2.93560 0.00183 0.00000 -0.00367 -0.00367 2.93193 + R11 2.88584 -0.00042 0.00000 0.00018 0.00012 2.88596 + R12 2.05140 0.00003 0.00000 0.00089 0.00089 2.05230 + R13 2.06132 0.00002 0.00000 -0.00042 -0.00042 2.06090 + R14 2.87563 0.00006 0.00000 0.00042 0.00042 2.87605 + R15 2.05493 -0.00001 0.00000 0.00004 0.00004 2.05498 + R16 2.06401 -0.00015 0.00000 -0.00147 -0.00147 2.06254 + R17 2.05704 -0.00046 0.00000 -0.00032 -0.00032 2.05672 + R18 2.06598 -0.00003 0.00000 -0.00011 -0.00011 2.06587 + R19 2.31409 0.00007 0.00000 -0.00023 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0.000000 + 4 N 2.661227 2.388573 1.329910 0.000000 + 5 C 4.125517 3.735850 2.448835 1.469360 0.000000 + 6 C 4.788991 4.693155 3.579405 2.354420 1.531349 + 7 C 4.159919 4.394505 3.639493 2.350093 2.394274 + 8 C 2.653964 2.962033 2.471107 1.472566 2.435264 + 9 H 2.306770 2.897498 2.837418 2.129303 3.269191 + 10 H 4.540550 3.962036 2.598385 2.095371 1.089680 + 11 C 5.004296 4.547683 3.340431 2.559643 1.551511 + 12 H 5.792402 5.667525 4.501736 3.284416 2.175083 + 13 H 5.022234 4.926241 3.848542 2.812627 2.159180 + 14 H 4.738578 5.127956 4.504341 3.288144 3.365679 + 15 H 4.539105 4.785054 4.079681 2.804958 2.775726 + 16 H 2.660211 3.057638 2.748703 2.094476 3.048394 + 17 O 6.181646 5.696585 4.424003 3.638988 2.345193 + 18 O 4.762762 4.324861 3.373333 2.827986 2.444956 + 19 H 3.739658 3.422065 2.829485 2.497176 2.846564 + 20 O 2.542090 2.170469 2.463799 2.988148 4.022690 + 21 N 3.042796 2.908793 2.815350 2.754286 3.585394 + 22 H 4.458724 5.321368 6.116812 5.994523 7.202788 + 23 H 6.102353 6.638254 6.529860 5.654511 6.051911 + 24 H 5.910564 6.720414 7.092222 6.513231 7.363802 + 25 C 3.268278 3.581741 3.730690 3.415694 4.335046 + 26 C 5.012710 5.751828 6.089263 5.548147 6.423990 + 27 C 4.387366 4.731292 4.606088 3.918690 4.485344 + 28 C 3.067983 3.667682 4.271868 4.195754 5.363490 + 29 C 4.080059 4.857457 5.460773 5.207889 6.319713 + 30 C 5.141106 5.698725 5.725298 4.991099 5.601236 + 31 H 4.930271 5.090976 4.678230 3.854787 4.061943 + 32 H 2.650032 3.200052 4.091774 4.348137 5.643320 + 33 H 3.082818 2.129047 1.084963 2.046756 2.591357 + 34 C 2.211797 1.487853 2.505367 3.748181 4.947626 + 35 H 2.539215 2.125836 3.295227 4.432186 5.688365 + 36 H 2.611209 2.143889 3.137650 4.332385 5.536478 + 37 H 3.096438 2.137958 2.634690 3.955953 4.911070 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527182 0.000000 + 8 C 2.388478 1.521940 0.000000 + 9 H 3.338395 2.191823 1.088367 0.000000 + 10 H 2.184016 3.316016 3.221171 4.120166 0.000000 + 11 C 2.552538 3.256767 3.527307 4.067643 2.117399 + 12 H 1.086028 2.203395 3.361522 4.205314 2.729641 + 13 H 1.090579 2.160002 2.764095 3.822780 2.367172 + 14 H 2.195717 1.087447 2.174262 2.717345 4.171955 + 15 H 2.163761 1.091450 2.154260 2.403205 3.828043 + 16 H 2.848892 2.178345 1.093211 1.767913 3.569480 + 17 O 2.951565 3.957140 4.522264 5.155185 2.584888 + 18 O 3.515148 3.765781 3.770145 3.980973 3.088457 + 19 H 3.899955 3.704159 3.281356 3.178802 3.585933 + 20 O 5.153974 4.763711 3.688386 3.298569 4.512928 + 21 N 4.540956 4.030807 3.265608 2.828067 4.317569 + 22 H 7.409116 6.084532 5.269262 4.183534 8.063800 + 23 H 5.819727 4.601163 4.938602 4.261173 7.136630 + 24 H 7.207482 5.773619 5.581633 4.607618 8.389257 + 25 C 4.897264 3.968202 3.307969 2.503604 5.230252 + 26 C 6.410043 5.039298 4.741221 3.745917 7.435538 + 27 C 4.726693 3.703174 3.593628 2.905046 5.510980 + 28 C 5.854480 4.766700 3.852739 2.843480 6.193147 + 29 C 6.537257 5.240131 4.534486 3.453363 7.229335 + 30 C 5.560887 4.307488 4.321841 3.508134 6.660022 + 31 H 4.309364 3.545017 3.752784 3.352073 5.089645 + 32 H 6.301490 5.340337 4.189682 3.264803 6.332618 + 33 H 3.953587 4.362035 3.407939 3.868516 2.358339 + 34 C 6.039466 5.865309 4.437857 4.346685 4.952251 + 35 H 6.776943 6.436547 4.999344 4.681134 5.817907 + 36 H 6.491253 6.323220 4.858226 4.833263 5.446346 + 37 H 6.175171 6.243459 4.937325 4.990423 4.741120 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.605329 0.000000 + 13 H 3.432633 1.768771 0.000000 + 14 H 4.286517 2.708962 2.447043 0.000000 + 15 H 3.105903 2.458693 3.053749 1.767348 0.000000 + 16 H 4.376054 3.894637 2.800288 2.420364 3.050156 + 17 O 1.224439 2.572256 3.726921 4.863431 3.799092 + 18 O 1.273313 3.668721 4.456977 4.834420 3.370681 + 19 H 2.322796 4.332240 4.787779 4.746010 3.322216 + 20 O 4.066191 5.875714 5.784508 5.682280 4.659119 + 21 N 3.404636 5.131755 5.339296 4.972535 3.700123 + 22 H 7.495841 8.103063 7.981763 6.321938 5.778589 + 23 H 5.790836 5.946962 6.711518 4.827756 3.670458 + 24 H 7.445684 7.627729 7.909243 5.832163 5.170955 + 25 C 4.265076 5.469556 5.712088 4.711031 3.478972 + 26 C 6.478334 6.872878 7.151581 5.262658 4.430375 + 27 C 4.211533 5.069592 5.657962 4.347813 2.895454 + 28 C 5.529425 6.548953 6.527540 5.327228 4.438281 + 29 C 6.510429 7.171723 7.195759 5.570726 4.833738 + 30 C 5.445427 5.865603 6.426506 4.655529 3.488036 + 31 H 3.498308 4.458575 5.336561 4.292981 2.602989 + 32 H 5.912669 7.091096 6.875837 5.933440 5.174674 + 33 H 3.268435 4.751692 4.182840 5.278009 4.774303 + 34 C 5.648081 6.996503 6.194223 6.591754 6.253355 + 35 H 6.220747 7.708118 7.036285 7.162292 6.689501 + 36 H 6.431737 7.504136 6.474915 6.926393 6.848179 + 37 H 5.465746 7.056211 6.340344 7.062354 6.610675 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.297859 0.000000 + 18 O 4.739671 2.221830 0.000000 + 19 H 4.257226 3.457093 1.328433 0.000000 + 20 O 4.338670 5.250259 3.260821 2.061843 0.000000 + 21 N 4.151541 4.580859 2.490432 1.162017 1.242761 + 22 H 5.647707 8.629917 6.797905 5.580466 4.797064 + 23 H 5.800599 6.515541 5.250426 4.710807 5.625698 + 24 H 6.153481 8.384514 6.835986 5.907165 5.980225 + 25 C 4.189488 5.397954 3.438182 2.237486 2.282826 + 26 C 5.400203 7.465113 5.824061 4.847429 4.917625 + 27 C 4.582498 5.170059 3.475573 2.667108 3.524452 + 28 C 4.475015 6.699028 4.758278 3.490226 2.741459 + 29 C 5.078397 7.620531 5.798786 4.624319 4.123790 + 30 C 5.176367 6.329957 4.810901 4.044369 4.677154 + 31 H 4.824279 4.316917 2.788451 2.373854 3.827749 + 32 H 4.651538 7.122703 5.144180 3.823663 2.458674 + 33 H 3.677959 4.204879 3.372914 3.118889 2.882377 + 34 C 4.417045 6.744340 5.342593 4.457670 2.798373 + 35 H 5.076414 7.363338 5.711639 4.669207 2.716509 + 36 H 4.588623 7.491411 6.264797 5.423946 3.834208 + 37 H 5.000864 6.467984 5.182476 4.484435 3.020866 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.571118 0.000000 + 23 H 4.523332 4.284094 0.000000 + 24 H 5.245262 2.469959 2.474449 0.000000 + 25 C 1.399827 3.376654 3.379757 3.846502 0.000000 + 26 C 4.163712 2.145801 2.149176 1.081640 2.764863 + 27 C 2.388280 3.866729 2.137028 3.383785 1.395905 + 28 C 2.438623 2.138297 3.873410 3.387611 1.394380 + 29 C 3.689374 1.081776 3.391532 2.145499 2.394578 + 30 C 3.657104 3.390695 1.081678 2.146989 2.397834 + 31 H 2.587802 4.949481 2.483371 4.290527 2.145673 + 32 H 2.675867 2.482457 4.954074 4.290072 2.146739 + 33 H 3.337886 7.065039 7.319136 8.039384 4.483723 + 34 C 3.889753 6.062615 7.902793 7.790835 4.663938 + 35 H 3.896390 5.575081 7.827613 7.499774 4.529693 + 36 H 4.864341 6.532308 8.633601 8.356267 5.516331 + 37 H 4.127977 6.939661 8.432500 8.557192 5.148340 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405310 0.000000 + 28 C 2.409796 2.429421 0.000000 + 29 C 1.390195 2.784973 1.386044 0.000000 + 30 C 1.391936 1.383286 2.791740 2.411133 0.000000 + 31 H 3.395949 1.082974 3.402373 3.867721 2.155519 + 32 H 3.396809 3.403342 1.080875 2.155830 3.872416 + 33 H 7.008578 5.330464 5.130995 6.389841 6.550451 + 34 C 6.838133 5.942209 4.552599 5.768818 6.910895 + 35 H 6.573815 5.896515 4.199777 5.389645 6.786249 + 36 H 7.467530 6.769160 5.267103 6.361726 7.643805 + 37 H 7.556557 6.377541 5.257378 6.556559 7.478190 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284524 0.000000 + 33 H 5.249551 4.897169 0.000000 + 34 C 6.327016 3.794362 2.724272 0.000000 + 35 H 6.396886 3.282635 3.580953 1.091880 0.000000 + 36 H 7.198730 4.476085 3.372456 1.092478 1.758586 + 37 H 6.607980 4.558402 2.398648 1.089640 1.768998 + 36 37 + 36 H 0.000000 + 37 H 1.770528 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.617108 2.231861 1.232785 + 2 6 0 0.184192 2.586302 0.594933 + 3 6 0 1.276776 1.780309 0.385891 + 4 7 0 1.322419 0.489041 0.700860 + 5 6 0 2.475376 -0.354964 0.358274 + 6 6 0 2.480053 -1.413430 1.464916 + 7 6 0 0.999413 -1.557374 1.810269 + 8 6 0 0.488991 -0.124922 1.748189 + 9 1 0 -0.570464 -0.057938 1.508163 + 10 1 0 3.379199 0.253434 0.377244 + 11 6 0 2.446222 -0.998071 -1.053374 + 12 1 0 2.944319 -2.335072 1.126550 + 13 1 0 3.031589 -1.040568 2.328713 + 14 1 0 0.829529 -2.004417 2.786913 + 15 1 0 0.492349 -2.166159 1.059582 + 16 1 0 0.662032 0.408070 2.686851 + 17 8 0 3.416392 -1.695914 -1.319902 + 18 8 0 1.473959 -0.749319 -1.837053 + 19 1 0 0.362324 -0.089740 -1.530533 + 20 8 0 -0.556298 1.736190 -1.259771 + 21 7 0 -0.606488 0.494455 -1.265197 + 22 1 0 -4.670384 0.419153 0.826260 + 23 1 0 -2.785341 -3.305479 -0.136644 + 24 1 0 -4.673277 -2.050634 0.855302 + 25 6 0 -1.719975 -0.150422 -0.714021 + 26 6 0 -3.842388 -1.517039 0.413892 + 27 6 0 -1.715208 -1.546308 -0.708502 + 28 6 0 -2.782066 0.567818 -0.165942 + 29 6 0 -3.840091 -0.126927 0.398887 + 30 6 0 -2.780941 -2.223836 -0.144011 + 31 1 0 -0.880389 -2.076239 -1.150182 + 32 1 0 -2.771240 1.648217 -0.196112 + 33 1 0 2.100789 2.143249 -0.219438 + 34 6 0 0.166929 4.017878 0.189965 + 35 1 0 -0.786057 4.261065 -0.284251 + 36 1 0 0.276989 4.678629 1.052985 + 37 1 0 0.967493 4.236352 -0.516208 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4935088 0.3306418 0.2613047 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1528.4437579594 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1528.4410597883 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1528.4337303831 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45834 LenP2D= 93554. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.19D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999965 -0.001166 -0.004142 0.007109 Ang= -0.95 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20404992. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 945. + Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 957 945. + Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2595. + Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 2129 1397. + Error on total polarization charges = 0.04345 + SCF Done: E(RM062X) = -879.404853847 A.U. after 14 cycles + NFock= 14 Conv=0.33D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45834 LenP2D= 93554. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000341875 -0.000337931 -0.000368356 + 2 6 0.002329770 -0.000785144 0.000424010 + 3 6 -0.003099157 0.002937694 -0.001510779 + 4 7 -0.000810919 -0.003231362 -0.000244487 + 5 6 -0.000087952 0.000549858 0.001090161 + 6 6 0.000152396 -0.000079119 -0.000102448 + 7 6 0.000023895 -0.000079276 0.000287791 + 8 6 0.000162310 0.000102277 -0.000563203 + 9 1 -0.000482162 0.000190107 -0.000090268 + 10 1 -0.000062307 0.000185349 -0.000288907 + 11 6 0.001208591 0.000812482 -0.000172043 + 12 1 0.000094930 0.000013370 0.000053194 + 13 1 -0.000098672 0.000105182 0.000026964 + 14 1 -0.000274672 -0.000176064 -0.000077626 + 15 1 -0.000053649 0.000086807 -0.000434046 + 16 1 0.000208584 0.000084676 -0.000024065 + 17 8 -0.000595244 -0.000641236 0.000150447 + 18 8 -0.000865643 0.000093983 -0.000383080 + 19 1 0.001159682 -0.000993927 0.000186616 + 20 8 0.000272782 -0.005329809 0.000854223 + 21 7 0.000584363 0.006063946 0.000991766 + 22 1 0.000051917 0.000019883 0.000013109 + 23 1 -0.000009390 0.000029021 -0.000059391 + 24 1 0.000005328 0.000005355 0.000021210 + 25 6 -0.000143896 -0.000166504 0.000306556 + 26 6 0.000180563 -0.000082136 -0.000148977 + 27 6 0.000348477 -0.000106640 -0.000113738 + 28 6 0.000122821 0.000229385 0.000502580 + 29 6 0.000117833 0.000305024 -0.000139220 + 30 6 -0.000009838 -0.000149141 0.000069927 + 31 1 0.000052496 -0.000051667 0.000060444 + 32 1 0.000110002 0.000038386 -0.000009584 + 33 1 0.000033180 0.000047439 -0.000011080 + 34 6 -0.000323590 -0.000077848 -0.000121564 + 35 1 0.000105622 0.000160734 -0.000249722 + 36 1 -0.000173655 0.000152373 -0.000007861 + 37 1 0.000107079 0.000074470 0.000081450 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006063946 RMS 0.001021050 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.018547321 RMS 0.002094406 + Search for a saddle point. + Step number 41 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 + Eigenvalues --- -0.20759 0.00008 0.00208 0.00361 0.00404 + Eigenvalues --- 0.01067 0.01480 0.01528 0.01671 0.01803 + Eigenvalues --- 0.01867 0.01955 0.02099 0.02216 0.02246 + Eigenvalues --- 0.02374 0.02435 0.02660 0.02786 0.02865 + Eigenvalues --- 0.02889 0.03226 0.03462 0.03884 0.03946 + Eigenvalues --- 0.04111 0.04274 0.04339 0.04578 0.05186 + Eigenvalues --- 0.05450 0.05554 0.05602 0.05846 0.05927 + Eigenvalues --- 0.06023 0.06614 0.07094 0.07462 0.08882 + Eigenvalues --- 0.09335 0.10361 0.10511 0.10721 0.10807 + Eigenvalues --- 0.11284 0.11625 0.12051 0.12095 0.12318 + Eigenvalues --- 0.13343 0.14269 0.14627 0.14924 0.16021 + Eigenvalues --- 0.17140 0.17888 0.18544 0.18850 0.19028 + Eigenvalues --- 0.20507 0.21452 0.22006 0.22568 0.23291 + Eigenvalues --- 0.24349 0.24707 0.26924 0.27493 0.27502 + Eigenvalues --- 0.29815 0.30557 0.31660 0.32021 0.32480 + Eigenvalues --- 0.32615 0.32892 0.33081 0.33351 0.33387 + Eigenvalues --- 0.33542 0.33783 0.34133 0.34280 0.35204 + Eigenvalues --- 0.35404 0.35546 0.35577 0.35736 0.35778 + Eigenvalues --- 0.35822 0.36592 0.38927 0.41069 0.42542 + Eigenvalues --- 0.44763 0.45433 0.46547 0.50658 0.52330 + Eigenvalues --- 0.53658 0.60318 0.78575 1.14163 2.53309 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 D11 + 1 0.38266 0.36077 -0.29644 -0.24889 -0.22612 + R4 R2 D17 D4 A35 + 1 -0.22405 0.22068 0.17485 -0.16174 -0.15829 + RFO step: Lambda0=7.733423036D-05 Lambda=-1.71339694D-03. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.836 + Iteration 1 RMS(Cart)= 0.09672696 RMS(Int)= 0.00515830 + Iteration 2 RMS(Cart)= 0.05086134 RMS(Int)= 0.00020182 + Iteration 3 RMS(Cart)= 0.00048659 RMS(Int)= 0.00006622 + Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006622 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04804 0.00009 0.00000 0.00006 0.00006 2.04810 + R2 2.59593 -0.00180 0.00000 -0.00275 -0.00275 2.59318 + R3 2.81164 0.00037 0.00000 -0.00025 -0.00025 2.81139 + R4 2.51317 0.00252 0.00000 0.00314 0.00314 2.51630 + R5 2.05028 0.00004 0.00000 -0.00044 -0.00044 2.04985 + R6 2.77669 0.00021 0.00000 0.00230 0.00242 2.77911 + R7 2.78275 -0.00053 0.00000 0.00226 0.00238 2.78512 + R8 2.89383 -0.00046 0.00000 -0.00443 -0.00448 2.88935 + R9 2.05920 0.00006 0.00000 0.00079 0.00079 2.05999 + R10 2.93193 -0.00225 0.00000 0.00597 0.00597 2.93790 + R11 2.88596 0.00063 0.00000 -0.00013 -0.00024 2.88571 + R12 2.05230 0.00000 0.00000 -0.00093 -0.00093 2.05137 + R13 2.06090 -0.00001 0.00000 0.00056 0.00056 2.06146 + R14 2.87605 0.00011 0.00000 -0.00126 -0.00133 2.87472 + R15 2.05498 0.00002 0.00000 -0.00027 -0.00027 2.05471 + R16 2.06254 0.00026 0.00000 0.00231 0.00231 2.06485 + R17 2.05672 0.00051 0.00000 -0.00004 -0.00004 2.05668 + R18 2.06587 0.00008 0.00000 0.00039 0.00039 2.06626 + R19 2.31385 -0.00006 0.00000 -0.00057 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Displacement 0.325302 0.001800 NO + RMS Displacement 0.069865 0.001200 NO + Predicted change in Energy=-1.198386D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.306550 2.310961 1.148486 + 2 6 0 0.474561 2.591358 0.451433 + 3 6 0 1.476825 1.693681 0.181787 + 4 7 0 1.427950 0.406890 0.520694 + 5 6 0 2.484253 -0.540560 0.134242 + 6 6 0 2.506118 -1.535021 1.295426 + 7 6 0 1.039734 -1.571241 1.720041 + 8 6 0 0.642279 -0.104149 1.658110 + 9 1 0 -0.425208 0.053966 1.516798 + 10 1 0 3.425144 -0.000515 0.027499 + 11 6 0 2.261652 -1.254090 -1.228963 + 12 1 0 2.900861 -2.495532 0.979216 + 13 1 0 3.121932 -1.147059 2.107995 + 14 1 0 0.877691 -1.996858 2.707374 + 15 1 0 0.456182 -2.143707 0.995006 + 16 1 0 0.954654 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2.651056 2.384460 1.331569 0.000000 + 5 C 4.116849 3.734754 2.451327 1.470640 0.000000 + 6 C 4.766999 4.676170 3.567093 2.352377 1.528980 + 7 C 4.148572 4.388168 3.635517 2.345665 2.379851 + 8 C 2.644381 2.958033 2.471475 1.473823 2.430123 + 9 H 2.289926 2.895332 2.844055 2.133301 3.275651 + 10 H 4.530461 3.950123 2.586513 2.097142 1.090100 + 11 C 4.995750 4.561239 3.360881 2.552492 1.554672 + 12 H 5.780875 5.660560 4.495917 3.286908 2.170129 + 13 H 4.963169 4.871194 3.806107 2.793538 2.161059 + 14 H 4.731793 5.128695 4.511943 3.295809 3.364944 + 15 H 4.522100 4.766199 4.053219 2.770352 2.724714 + 16 H 2.666039 3.054684 2.740728 2.091975 3.026861 + 17 O 6.175805 5.737816 4.481093 3.635001 2.355488 + 18 O 4.740921 4.296808 3.339070 2.807587 2.437849 + 19 H 3.693145 3.382061 2.784776 2.443531 2.818573 + 20 O 2.463924 2.099089 2.398827 2.922114 3.985817 + 21 N 2.969483 2.848772 2.751274 2.674685 3.536655 + 22 H 4.338466 5.237072 6.027907 5.876430 7.097306 + 23 H 6.069100 6.615496 6.501454 5.607402 6.005343 + 24 H 5.840847 6.670172 7.032749 6.425706 7.278331 + 25 C 3.185456 3.522066 3.666647 3.325575 4.268474 + 26 C 4.938354 5.699039 6.028281 5.458572 6.340792 + 27 C 4.339925 4.697715 4.567150 3.857669 4.434941 + 28 C 2.939641 3.579730 4.184139 4.081306 5.273178 + 29 C 3.972083 4.782547 5.380692 5.098135 6.224101 + 30 C 5.091204 5.663594 5.683270 4.925209 5.540097 + 31 H 4.904629 5.074092 4.659681 3.823956 4.040170 + 32 H 2.479483 3.083026 3.986609 4.223902 5.547451 + 33 H 3.081582 2.129148 1.084732 2.050214 2.598066 + 34 C 2.211996 1.487721 2.506257 3.747400 4.952177 + 35 H 2.575849 2.126451 3.265325 4.404726 5.653529 + 36 H 2.574169 2.142763 3.179173 4.362084 5.586697 + 37 H 3.098515 2.139029 2.627418 3.954408 4.913838 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527053 0.000000 + 8 C 2.377569 1.521238 0.000000 + 9 H 3.341641 2.197422 1.088346 0.000000 + 10 H 2.192477 3.319948 3.227068 4.128704 0.000000 + 11 C 2.551710 3.207848 3.504272 4.058255 2.122231 + 12 H 1.085537 2.206112 3.358691 4.225124 2.721350 + 13 H 1.090876 2.160089 2.727405 3.791329 2.394778 + 14 H 2.204238 1.087306 2.176861 2.705716 4.201979 + 15 H 2.159396 1.092670 2.152705 2.424641 3.787358 + 16 H 2.805687 2.173418 1.093418 1.769678 3.563057 + 17 O 2.896516 3.822635 4.455794 5.092164 2.662351 + 18 O 3.563414 3.800848 3.790814 4.029236 3.025236 + 19 H 3.901120 3.686590 3.256251 3.180918 3.525745 + 20 O 5.118078 4.720509 3.634995 3.265216 4.447354 + 21 N 4.506733 3.980932 3.205076 2.792612 4.244570 + 22 H 7.278769 5.939033 5.118258 4.033576 7.953164 + 23 H 5.801674 4.560382 4.904066 4.244237 7.087217 + 24 H 7.116819 5.662767 5.479625 4.515660 8.303615 + 25 C 4.840068 3.889418 3.219502 2.429938 5.150983 + 26 C 6.324430 4.930519 4.637461 3.650658 7.350243 + 27 C 4.701774 3.653178 3.544841 2.878383 5.451038 + 28 C 5.753958 4.647897 3.718012 2.707847 6.092697 + 29 C 6.427146 5.109947 4.398632 3.317434 7.128658 + 30 C 5.516863 4.238412 4.259261 3.462342 6.595105 + 31 H 4.332457 3.543090 3.748000 3.370665 5.052915 + 32 H 6.187149 5.215246 4.043228 3.120912 6.222245 + 33 H 3.942534 4.357565 3.408134 3.877833 2.338735 + 34 C 6.022511 5.858988 4.432748 4.342179 4.942068 + 35 H 6.745416 6.427304 5.001538 4.692293 5.760770 + 36 H 6.504133 6.324798 4.852569 4.797321 5.510333 + 37 H 6.145521 6.233951 4.926757 5.001524 4.706327 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.612627 0.000000 + 13 H 3.447728 1.772398 0.000000 + 14 H 4.238136 2.707106 2.473465 0.000000 + 15 H 2.999529 2.469917 3.055860 1.769587 0.000000 + 16 H 4.346841 3.853946 2.719188 2.434874 3.054129 + 17 O 1.224140 2.486960 3.730238 4.718403 3.581777 + 18 O 1.273670 3.750490 4.487053 4.867482 3.382699 + 19 H 2.309058 4.367301 4.764796 4.721253 3.286444 + 20 O 4.065620 5.870257 5.708471 5.631302 4.612242 + 21 N 3.376989 5.133025 5.272201 4.911758 3.646176 + 22 H 7.409861 8.008906 7.796459 6.126566 5.683351 + 23 H 5.698753 5.960543 6.682676 4.749295 3.649525 + 24 H 7.345649 7.568601 7.785145 5.667157 5.103302 + 25 C 4.203974 5.450293 5.621548 4.610782 3.411176 + 26 C 6.384187 6.821389 7.032540 5.105941 4.358683 + 27 C 4.134491 5.080772 5.612968 4.271656 2.850489 + 28 C 5.460989 6.487412 6.380073 5.177390 4.350869 + 29 C 6.425808 7.098572 7.039355 5.396010 4.745322 + 30 C 5.354815 5.855446 6.362200 4.547853 3.440103 + 31 H 3.430303 4.518162 5.348012 4.269639 2.593335 + 32 H 5.855668 7.015636 6.705223 5.780347 5.083216 + 33 H 3.311630 4.744536 4.145600 5.286981 4.742210 + 34 C 5.680005 6.989379 6.135796 6.592454 6.234501 + 35 H 6.187466 7.682474 6.973819 7.169281 6.659434 + 36 H 6.502725 7.525183 6.452725 6.932187 6.832192 + 37 H 5.535334 7.041301 6.252392 7.053400 6.601712 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.235150 0.000000 + 18 O 4.742743 2.223855 0.000000 + 19 H 4.224989 3.438475 1.341741 0.000000 + 20 O 4.278630 5.268240 3.248596 2.051023 0.000000 + 21 N 4.090126 4.543744 2.496070 1.154704 1.239730 + 22 H 5.490626 8.476697 6.811688 5.571396 4.797640 + 23 H 5.779603 6.293427 5.292719 4.712639 5.624035 + 24 H 6.059517 8.174297 6.865178 5.902537 5.979354 + 25 C 4.109624 5.289924 3.457411 2.232456 2.282123 + 26 C 5.305790 7.273171 5.851702 4.842554 4.916572 + 27 C 4.544310 5.007540 3.510645 2.667213 3.522508 + 28 C 4.342164 6.585800 4.769275 3.481077 2.741220 + 29 C 4.944653 7.465465 5.816475 4.616522 4.123681 + 30 C 5.126744 6.131139 4.846832 4.043456 4.675625 + 31 H 4.824726 4.153545 2.834504 2.380387 3.825880 + 32 H 4.495851 7.042964 5.144038 3.811288 2.457829 + 33 H 3.663616 4.319794 3.323563 3.081224 2.837172 + 34 C 4.409112 6.829064 5.308897 4.426931 2.752047 + 35 H 5.100011 7.372188 5.610214 4.580281 2.624090 + 36 H 4.583901 7.624750 6.257417 5.395216 3.762077 + 37 H 4.958599 6.608112 5.188581 4.517778 3.068921 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569609 0.000000 + 23 H 4.522724 4.284525 0.000000 + 24 H 5.243596 2.469975 2.474462 0.000000 + 25 C 1.399682 3.376072 3.378875 3.845039 0.000000 + 26 C 4.162032 2.146010 2.149341 1.081660 2.763379 + 27 C 2.387739 3.867598 2.137029 3.383897 1.395618 + 28 C 2.437054 2.138407 3.873696 3.387379 1.394081 + 29 C 3.687835 1.081794 3.391991 2.145422 2.393774 + 30 C 3.656152 3.391261 1.081639 2.146999 2.396803 + 31 H 2.588728 4.950561 2.483214 4.290639 2.146485 + 32 H 2.673117 2.483900 4.954442 4.290711 2.146217 + 33 H 3.291179 6.996741 7.294175 7.991075 4.436696 + 34 C 3.850535 6.005426 7.886739 7.757196 4.625889 + 35 H 3.818215 5.594389 7.808284 7.508505 4.485206 + 36 H 4.800284 6.355480 8.569660 8.234898 5.426146 + 37 H 4.167681 6.949592 8.471723 8.581552 5.183926 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405499 0.000000 + 28 C 2.409589 2.430171 0.000000 + 29 C 1.390283 2.785818 1.386017 0.000000 + 30 C 1.392089 1.383371 2.792071 2.411707 0.000000 + 31 H 3.396223 1.083160 3.403528 3.868769 2.155593 + 32 H 3.397266 3.403607 1.080988 2.156673 3.872833 + 33 H 6.960078 5.298978 5.066767 6.328780 6.515890 + 34 C 6.803094 5.919135 4.495940 5.719346 6.887094 + 35 H 6.572190 5.857412 4.179885 5.392248 6.766721 + 36 H 7.350969 6.705740 5.121869 6.212913 7.563782 + 37 H 7.582974 6.417461 5.278436 6.575285 7.513965 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285062 0.000000 + 33 H 5.232847 4.820751 0.000000 + 34 C 6.313729 3.715535 2.729014 0.000000 + 35 H 6.345682 3.260624 3.530960 1.092649 0.000000 + 36 H 7.165844 4.290803 3.444955 1.091985 1.758453 + 37 H 6.653732 4.568486 2.391540 1.089550 1.768354 + 36 37 + 36 H 0.000000 + 37 H 1.770829 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.697520 2.211312 1.172555 + 2 6 0 0.114511 2.590633 0.563162 + 3 6 0 1.223964 1.805782 0.372922 + 4 7 0 1.273554 0.509810 0.674705 + 5 6 0 2.452802 -0.315293 0.372441 + 6 6 0 2.463677 -1.341125 1.506164 + 7 6 0 0.974531 -1.536079 1.782437 + 8 6 0 0.438055 -0.114117 1.716247 + 9 1 0 -0.621399 -0.057454 1.473665 + 10 1 0 3.339913 0.318230 0.372275 + 11 6 0 2.435924 -1.001184 -1.022649 + 12 1 0 2.982433 -2.246851 1.207926 + 13 1 0 2.955909 -0.921764 2.384716 + 14 1 0 0.762300 -2.008481 2.738486 + 15 1 0 0.524546 -2.138692 0.989784 + 16 1 0 0.606343 0.419972 2.655391 + 17 8 0 3.327168 -1.817462 -1.217307 + 18 8 0 1.551081 -0.647969 -1.867946 + 19 1 0 0.399316 -0.043398 -1.539005 + 20 8 0 -0.547663 1.751762 -1.243491 + 21 7 0 -0.573539 0.512408 -1.259767 + 22 1 0 -4.595645 0.326313 0.901103 + 23 1 0 -2.697369 -3.345035 -0.228013 + 24 1 0 -4.576631 -2.142895 0.842592 + 25 6 0 -1.672033 -0.162513 -0.714880 + 26 6 0 -3.759179 -1.586484 0.404223 + 27 6 0 -1.652314 -1.557378 -0.756251 + 28 6 0 -2.729047 0.527101 -0.122752 + 29 6 0 -3.769827 -0.196643 0.437618 + 30 6 0 -2.701964 -2.263853 -0.196924 + 31 1 0 -0.819016 -2.064449 -1.227132 + 32 1 0 -2.727469 1.608074 -0.117114 + 33 1 0 2.057638 2.186193 -0.207525 + 34 6 0 0.078545 4.026084 0.173929 + 35 1 0 -0.813548 4.230087 -0.423090 + 36 1 0 0.036014 4.675739 1.050611 + 37 1 0 0.953512 4.297336 -0.415965 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4912107 0.3417432 0.2661540 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1537.4258084577 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1537.4231093870 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1537.4158535167 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45941 LenP2D= 93938. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.07D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999970 0.001193 0.004072 -0.006454 Ang= 0.89 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 19969200. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 680. + Iteration 1 A*A^-1 deviation from orthogonality is 5.07D-15 for 1980 667. + Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2561. + Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1228 932. + Error on total polarization charges = 0.04392 + SCF Done: E(RM062X) = -879.404881451 A.U. after 13 cycles + NFock= 13 Conv=0.91D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.55 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45941 LenP2D= 93938. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000422486 0.000345809 0.000429346 + 2 6 -0.001709206 0.000854780 0.000184973 + 3 6 0.002911526 -0.002479316 0.001411439 + 4 7 0.000523854 0.002786099 0.000017160 + 5 6 -0.000224530 -0.001009704 -0.000323725 + 6 6 0.000051287 -0.000074547 0.000031847 + 7 6 -0.000036538 0.000104174 -0.000195128 + 8 6 -0.000045437 -0.000082047 0.000607595 + 9 1 0.000565086 -0.000223405 0.000239721 + 10 1 -0.000013279 -0.000111101 0.000090539 + 11 6 -0.000511947 0.000293503 -0.000352848 + 12 1 -0.000032748 -0.000023078 0.000042386 + 13 1 0.000011350 0.000032006 -0.000018891 + 14 1 0.000210363 0.000078184 0.000044735 + 15 1 0.000018243 -0.000008643 0.000312304 + 16 1 -0.000198026 -0.000052666 0.000016482 + 17 8 0.000403744 0.000304379 -0.000016193 + 18 8 0.000169865 -0.000738793 0.000488289 + 19 1 -0.000433414 0.001163447 -0.000608807 + 20 8 -0.000544862 0.004914808 -0.001180873 + 21 7 -0.000738397 -0.005621485 -0.000708926 + 22 1 -0.000048734 -0.000011020 -0.000028112 + 23 1 0.000014243 -0.000017260 0.000055891 + 24 1 -0.000005529 0.000003056 -0.000021282 + 25 6 -0.000042348 0.000160094 -0.000507837 + 26 6 -0.000141820 0.000080067 0.000146506 + 27 6 -0.000224757 0.000049461 0.000234930 + 28 6 -0.000253284 -0.000199797 -0.000556385 + 29 6 -0.000088603 -0.000261860 0.000146058 + 30 6 0.000010909 0.000134603 -0.000051072 + 31 1 -0.000074740 0.000060394 -0.000056774 + 32 1 -0.000128709 -0.000041495 -0.000000945 + 33 1 -0.000011328 -0.000061843 0.000040694 + 34 6 0.000222085 0.000018318 -0.000035594 + 35 1 -0.000071899 -0.000189049 0.000092269 + 36 1 0.000043735 -0.000130407 0.000028074 + 37 1 0.000001361 -0.000045666 0.000002154 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005621485 RMS 0.000921065 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.020779904 RMS 0.002411701 + Search for a saddle point. + Step number 42 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 8 9 10 11 12 + 13 14 15 16 17 + 18 19 20 21 22 + 23 24 25 26 27 + 28 30 31 32 33 + 34 35 36 37 38 + 39 40 41 42 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 + Eigenvalues --- -0.21545 0.00014 0.00196 0.00301 0.00581 + Eigenvalues --- 0.01118 0.01432 0.01630 0.01730 0.01831 + Eigenvalues --- 0.01873 0.01980 0.02099 0.02218 0.02330 + Eigenvalues --- 0.02377 0.02441 0.02664 0.02851 0.02877 + Eigenvalues --- 0.02889 0.03195 0.03455 0.03916 0.04020 + Eigenvalues --- 0.04132 0.04276 0.04343 0.04586 0.05165 + Eigenvalues --- 0.05435 0.05551 0.05602 0.05791 0.05918 + Eigenvalues --- 0.05967 0.06579 0.07090 0.07457 0.08881 + Eigenvalues --- 0.09324 0.10363 0.10503 0.10720 0.10803 + Eigenvalues --- 0.11290 0.11629 0.12050 0.12091 0.12318 + Eigenvalues --- 0.13352 0.14274 0.14620 0.14946 0.16018 + Eigenvalues --- 0.17096 0.17887 0.18477 0.18850 0.19033 + Eigenvalues --- 0.20513 0.21458 0.21849 0.22547 0.23256 + Eigenvalues --- 0.24309 0.24678 0.26917 0.27475 0.27497 + Eigenvalues --- 0.29788 0.30538 0.31654 0.32022 0.32481 + Eigenvalues --- 0.32615 0.32890 0.33078 0.33320 0.33369 + Eigenvalues --- 0.33537 0.33783 0.34132 0.34276 0.35205 + Eigenvalues --- 0.35404 0.35544 0.35576 0.35736 0.35778 + Eigenvalues --- 0.35821 0.36585 0.38923 0.41068 0.42477 + Eigenvalues --- 0.44691 0.45404 0.46538 0.50658 0.52370 + Eigenvalues --- 0.53639 0.60286 0.78573 1.14265 2.57612 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 R4 + 1 0.39832 0.35420 -0.30957 -0.25776 -0.22084 + R2 D11 D17 A35 A65 + 1 0.21598 -0.21199 0.18067 -0.16033 -0.15468 + RFO step: Lambda0=1.869983903D-04 Lambda=-6.73185475D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.04742971 RMS(Int)= 0.00092758 + Iteration 2 RMS(Cart)= 0.00190258 RMS(Int)= 0.00002464 + Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00002461 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002461 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04810 -0.00012 0.00000 -0.00026 -0.00026 2.04784 + R2 2.59318 0.00151 0.00000 0.00676 0.00676 2.59994 + R3 2.81139 -0.00035 0.00000 -0.00055 -0.00055 2.81083 + R4 2.51630 -0.00205 0.00000 -0.00511 -0.00511 2.51119 + R5 2.04985 -0.00005 0.00000 -0.00016 -0.00016 2.04969 + R6 2.77911 -0.00036 0.00000 0.00249 0.00246 2.78157 + R7 2.78512 0.00052 0.00000 0.00366 0.00367 2.78879 + R8 2.88935 0.00053 0.00000 -0.00325 -0.00328 2.88607 + R9 2.05999 -0.00007 0.00000 0.00015 0.00015 2.06014 + R10 2.93790 0.00285 0.00000 0.00466 0.00466 2.94256 + R11 2.88571 -0.00068 0.00000 -0.00051 -0.00051 2.88520 + R12 2.05137 -0.00000 0.00000 -0.00042 -0.00042 2.05095 + R13 2.06146 0.00000 0.00000 0.00054 0.00054 2.06199 + R14 2.87472 -0.00008 0.00000 0.00024 0.00028 2.87500 + R15 2.05471 -0.00002 0.00000 -0.00014 -0.00014 2.05457 + R16 2.06485 -0.00021 0.00000 -0.00007 -0.00007 2.06478 + R17 2.05668 -0.00062 0.00000 -0.00032 -0.00032 2.05636 + R18 2.06626 -0.00007 0.00000 -0.00064 -0.00064 2.06562 + R19 2.31329 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0.000000 + 4 N 2.653051 2.384924 1.328863 0.000000 + 5 C 4.120298 3.737510 2.450709 1.471945 0.000000 + 6 C 4.762723 4.666677 3.552055 2.350078 1.527245 + 7 C 4.156167 4.391797 3.632386 2.347356 2.372974 + 8 C 2.648586 2.959856 2.470219 1.475765 2.429531 + 9 H 2.311239 2.913205 2.854357 2.135344 3.270265 + 10 H 4.531355 3.944613 2.575504 2.096216 1.090181 + 11 C 5.001663 4.576506 3.377554 2.554268 1.557138 + 12 H 5.784973 5.660375 4.489320 3.291318 2.170827 + 13 H 4.928986 4.828170 3.760861 2.772750 2.157917 + 14 H 4.737297 5.129596 4.507403 3.298669 3.362155 + 15 H 4.540063 4.780360 4.056140 2.769397 2.705268 + 16 H 2.649986 3.036400 2.726366 2.091338 3.033214 + 17 O 6.177598 5.757167 4.503738 3.632492 2.355751 + 18 O 4.754558 4.313888 3.353353 2.812922 2.437124 + 19 H 3.700638 3.387984 2.803732 2.477432 2.861312 + 20 O 2.495894 2.139079 2.447150 2.962858 4.024363 + 21 N 3.005732 2.882476 2.788675 2.713837 3.568286 + 22 H 4.443104 5.323640 6.100529 5.937869 7.142535 + 23 H 6.096865 6.631611 6.498113 5.593319 5.968442 + 24 H 5.903878 6.719979 7.066349 6.448652 7.282029 + 25 C 3.245690 3.570922 3.707879 3.364330 4.292110 + 26 C 5.003152 5.749760 6.063908 5.485061 6.348765 + 27 C 4.374067 4.720837 4.576646 3.861475 4.421810 + 28 C 3.042936 3.663397 4.255168 4.144236 5.318921 + 29 C 4.064655 4.857163 5.441485 5.149737 6.258439 + 30 C 5.132124 5.692285 5.695644 4.928940 5.524260 + 31 H 4.917632 5.076759 4.645776 3.803156 4.000314 + 32 H 2.615581 3.196957 4.083223 4.306610 5.614099 + 33 H 3.083974 2.131656 1.084649 2.048671 2.598591 + 34 C 2.212494 1.487428 2.507892 3.746242 4.953086 + 35 H 2.607359 2.124554 3.237487 4.379558 5.616583 + 36 H 2.543685 2.141853 3.213799 4.386168 5.627210 + 37 H 3.097502 2.139992 2.623903 3.950676 4.911493 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.526784 0.000000 + 8 C 2.376146 1.521386 0.000000 + 9 H 3.340312 2.197858 1.088177 0.000000 + 10 H 2.193518 3.320645 3.235481 4.130737 0.000000 + 11 C 2.557773 3.190435 3.492070 4.034623 2.122081 + 12 H 1.085315 2.207201 3.360270 4.228657 2.715862 + 13 H 1.091160 2.159014 2.713452 3.778773 2.401188 + 14 H 2.206020 1.087230 2.178399 2.706686 4.210941 + 15 H 2.157071 1.092633 2.151685 2.424761 3.770847 + 16 H 2.804241 2.173886 1.093080 1.769537 3.584397 + 17 O 2.878601 3.767328 4.423240 5.044769 2.683899 + 18 O 3.584989 3.817350 3.797500 4.029118 2.998871 + 19 H 3.973185 3.758645 3.299281 3.209450 3.536670 + 20 O 5.166269 4.775897 3.679091 3.309312 4.465197 + 21 N 4.563892 4.048667 3.257543 2.842854 4.252653 + 22 H 7.354994 6.025123 5.205685 4.119420 8.002770 + 23 H 5.808766 4.580215 4.911185 4.249460 7.046041 + 24 H 7.159166 5.715881 5.526194 4.557912 8.310048 + 25 C 4.899198 3.965245 3.284151 2.499149 5.160979 + 26 C 6.371882 4.991619 4.690069 3.701557 7.357894 + 27 C 4.734280 3.703658 3.575081 2.908339 5.426530 + 28 C 5.829400 4.737084 3.807509 2.804838 6.133158 + 29 C 6.495504 5.191489 4.478184 3.399237 7.163150 + 30 C 5.545134 4.282056 4.287851 3.489012 6.574428 + 31 H 4.342847 3.570601 3.752087 3.375431 4.997846 + 32 H 6.274753 5.311725 4.145475 3.226088 6.285773 + 33 H 3.924387 4.352693 3.406776 3.887216 2.318473 + 34 C 6.007306 5.860279 4.433657 4.361482 4.930582 + 35 H 6.715983 6.428945 5.006996 4.723944 5.701966 + 36 H 6.517906 6.333177 4.858029 4.800311 5.561865 + 37 H 6.112802 6.225905 4.917549 5.022687 4.675905 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.631445 0.000000 + 13 H 3.457930 1.774495 0.000000 + 14 H 4.221336 2.703741 2.481986 0.000000 + 15 H 2.960974 2.474811 3.055279 1.769729 0.000000 + 16 H 4.343593 3.851403 2.703638 2.438771 3.054068 + 17 O 1.225427 2.470449 3.735933 4.659360 3.493957 + 18 O 1.270805 3.791454 4.497983 4.883680 3.394185 + 19 H 2.346942 4.461443 4.815491 4.791071 3.362996 + 20 O 4.101780 5.933322 5.731264 5.684800 4.672541 + 21 N 3.390723 5.205510 5.309371 4.979225 3.717981 + 22 H 7.398478 8.085461 7.876908 6.229762 5.751120 + 23 H 5.608341 5.977054 6.698285 4.788144 3.662988 + 24 H 7.290678 7.613772 7.837272 5.741031 5.141840 + 25 C 4.187343 5.520020 5.670091 4.692377 3.486460 + 26 C 6.335997 6.873542 7.085427 5.185978 4.408078 + 27 C 4.074773 5.127366 5.641487 4.333766 2.905287 + 28 C 5.459499 6.567353 6.449792 5.275852 4.429129 + 29 C 6.405620 7.169646 7.109362 5.493372 4.812467 + 30 C 5.285826 5.893213 6.394421 4.609304 3.479014 + 31 H 3.345848 4.548399 5.354413 4.308945 2.630430 + 32 H 5.878862 7.106200 6.785201 5.883648 5.166166 + 33 H 3.343459 4.734514 4.095709 5.280075 4.743302 + 34 C 5.701277 6.983299 6.082523 6.590284 6.248914 + 35 H 6.151533 7.658584 6.915229 7.179723 6.668240 + 36 H 6.553928 7.546180 6.436566 6.932835 6.845248 + 37 H 5.585752 7.022367 6.164114 7.033905 6.621422 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.217206 0.000000 + 18 O 4.748778 2.225067 0.000000 + 19 H 4.257997 3.474454 1.374328 0.000000 + 20 O 4.308762 5.307864 3.279627 2.038127 0.000000 + 21 N 4.131222 4.551988 2.507959 1.133870 1.243330 + 22 H 5.596932 8.435692 6.801062 5.551314 4.803044 + 23 H 5.797608 6.149472 5.235979 4.696153 5.629329 + 24 H 6.123249 8.073068 6.829190 5.883783 5.985916 + 25 C 4.170042 5.254167 3.444072 2.209625 2.287906 + 26 C 5.371695 7.184430 5.819408 4.823401 4.923250 + 27 C 4.576462 4.916498 3.469542 2.648386 3.528382 + 28 C 4.436244 6.563566 4.765546 3.460519 2.747592 + 29 C 5.037367 7.414866 5.800709 4.596186 4.129955 + 30 C 5.164408 6.018915 4.801678 4.025065 4.681364 + 31 H 4.830369 4.037543 2.776863 2.366565 3.830821 + 32 H 4.604578 7.052653 5.156772 3.793941 2.464796 + 33 H 3.650081 4.368891 3.343312 3.098800 2.881830 + 34 C 4.388770 6.862759 5.327436 4.421133 2.776893 + 35 H 5.099007 7.345946 5.565653 4.509065 2.579927 + 36 H 4.573938 7.693120 6.292748 5.393134 3.764478 + 37 H 4.909799 6.674997 5.251161 4.562586 3.159696 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.568326 0.000000 + 23 H 4.522532 4.284209 0.000000 + 24 H 5.243659 2.470252 2.474776 0.000000 + 25 C 1.398512 3.376302 3.379190 3.846375 0.000000 + 26 C 4.162151 2.145808 2.149360 1.081622 2.764753 + 27 C 2.388206 3.867236 2.136465 3.384231 1.396209 + 28 C 2.435892 2.138264 3.873129 3.387811 1.394076 + 29 C 3.687037 1.081800 3.391329 2.145483 2.394346 + 30 C 3.655991 3.390699 1.081670 2.147277 2.397321 + 31 H 2.589775 4.950137 2.482541 4.290844 2.146679 + 32 H 2.672881 2.482400 4.953807 4.290297 2.146549 + 33 H 3.321239 7.060378 7.284252 8.017477 4.468190 + 34 C 3.871956 6.094396 7.908169 7.812764 4.666590 + 35 H 3.786728 5.706722 7.830011 7.582959 4.501134 + 36 H 4.805827 6.392046 8.560925 8.245626 5.436968 + 37 H 4.241597 7.061149 8.522489 8.661890 5.265484 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405897 0.000000 + 28 C 2.409910 2.429859 0.000000 + 29 C 1.390019 2.785450 1.386239 0.000000 + 30 C 1.392174 1.383139 2.791469 2.410907 0.000000 + 31 H 3.396507 1.083099 3.403166 3.868342 2.155435 + 32 H 3.396913 3.403762 1.080887 2.156065 3.872160 + 33 H 6.987911 5.301497 5.126053 6.380076 6.521233 + 34 C 6.856702 5.941803 4.570912 5.793364 6.918614 + 35 H 6.636580 5.862790 4.249407 5.478269 6.796783 + 36 H 7.362169 6.703487 5.151933 6.239288 7.562512 + 37 H 7.664322 6.476644 5.386541 6.676485 7.576601 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285392 0.000000 + 33 H 5.212736 4.904729 0.000000 + 34 C 6.317353 3.818596 2.729141 0.000000 + 35 H 6.323905 3.359388 3.480431 1.093208 0.000000 + 36 H 7.154477 4.341371 3.498190 1.091602 1.758654 + 37 H 6.694344 4.702316 2.387541 1.089387 1.768468 + 36 37 + 36 H 0.000000 + 37 H 1.771462 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.631797 2.247493 1.197641 + 2 6 0 0.167004 2.612177 0.562610 + 3 6 0 1.263082 1.809779 0.344274 + 4 7 0 1.303278 0.517151 0.649846 + 5 6 0 2.462634 -0.327133 0.318638 + 6 6 0 2.523964 -1.307858 1.487780 + 7 6 0 1.045462 -1.504965 1.813744 + 8 6 0 0.499698 -0.087310 1.730016 + 9 1 0 -0.566480 -0.040590 1.517386 + 10 1 0 3.349567 0.302908 0.248695 + 11 6 0 2.371990 -1.058175 -1.053236 + 12 1 0 3.045120 -2.218604 1.210567 + 13 1 0 3.034232 -0.845055 2.333989 + 14 1 0 0.862314 -1.958551 2.784716 + 15 1 0 0.577521 -2.125921 1.046090 + 16 1 0 0.693523 0.470627 2.649778 + 17 8 0 3.215091 -1.928308 -1.236872 + 18 8 0 1.489857 -0.682813 -1.887437 + 19 1 0 0.330113 -0.020016 -1.564216 + 20 8 0 -0.591363 1.770895 -1.251992 + 21 7 0 -0.617211 0.527931 -1.267580 + 22 1 0 -4.625452 0.320934 0.914337 + 23 1 0 -2.668239 -3.341582 -0.139107 + 24 1 0 -4.562614 -2.148518 0.915624 + 25 6 0 -1.701723 -0.153604 -0.706170 + 26 6 0 -3.758051 -1.588172 0.458900 + 27 6 0 -1.659036 -1.549124 -0.716240 + 28 6 0 -2.768028 0.530232 -0.124097 + 29 6 0 -3.792908 -0.198590 0.459081 + 30 6 0 -2.692561 -2.260199 -0.133770 + 31 1 0 -0.820159 -2.052430 -1.181073 + 32 1 0 -2.786207 1.610820 -0.141922 + 33 1 0 2.084215 2.177432 -0.261560 + 34 6 0 0.140094 4.044930 0.163941 + 35 1 0 -0.715158 4.232785 -0.490550 + 36 1 0 0.031780 4.697524 1.032264 + 37 1 0 1.046846 4.325048 -0.370940 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4844435 0.3411271 0.2647213 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.9658706544 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.9631649365 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.9558710389 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45897 LenP2D= 93735. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.18D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999945 0.005253 -0.008424 0.003267 Ang= 1.20 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20264403. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2587. + Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1465 1241. + Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2587. + Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2595 2593. + Error on total polarization charges = 0.04375 + SCF Done: E(RM062X) = -879.404827372 A.U. after 12 cycles + NFock= 12 Conv=0.92D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.58 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45897 LenP2D= 93735. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000180639 -0.000053060 -0.000088033 + 2 6 0.000684098 -0.000933271 -0.001081944 + 3 6 -0.002520892 0.001692237 -0.000549363 + 4 7 0.001014897 -0.001195296 0.000970695 + 5 6 -0.000311142 0.000356849 -0.000766188 + 6 6 -0.000240931 0.000092617 -0.000026246 + 7 6 -0.000101751 -0.000032943 -0.000263020 + 8 6 -0.000023890 0.000126418 -0.000658448 + 9 1 -0.000352368 -0.000053499 -0.000541682 + 10 1 0.000151221 -0.000032316 0.000296578 + 11 6 -0.000118248 -0.000639938 0.000850224 + 12 1 -0.000167501 0.000006724 -0.000147239 + 13 1 0.000126481 -0.000244972 -0.000002476 + 14 1 0.000248491 0.000246442 0.000148802 + 15 1 -0.000206207 -0.000198959 0.000324696 + 16 1 -0.000298261 0.000012517 0.000159684 + 17 8 0.000262076 0.000312892 -0.000384707 + 18 8 0.000227429 -0.000051722 -0.000251100 + 19 1 0.000014321 -0.000160712 0.000144607 + 20 8 0.000843725 -0.002386908 0.001157958 + 21 7 0.000149704 0.003043000 -0.000160159 + 22 1 0.000015423 0.000000581 -0.000029261 + 23 1 0.000013894 0.000021408 0.000008714 + 24 1 -0.000003818 0.000003734 -0.000012958 + 25 6 0.000250139 -0.000405197 0.000962846 + 26 6 0.000116732 -0.000038725 -0.000168838 + 27 6 0.000189692 0.000044883 -0.000051546 + 28 6 0.000090732 0.000141633 0.000127483 + 29 6 0.000057277 0.000166770 -0.000056205 + 30 6 -0.000056614 -0.000068709 0.000015607 + 31 1 0.000030605 -0.000008763 -0.000016995 + 32 1 0.000056920 0.000008733 0.000018566 + 33 1 0.000052770 -0.000024707 -0.000008163 + 34 6 -0.000089328 0.000033875 0.000213100 + 35 1 -0.000039813 0.000194162 0.000113841 + 36 1 0.000210363 0.000061617 -0.000040070 + 37 1 -0.000095589 -0.000037396 -0.000208761 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003043000 RMS 0.000586774 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.014710581 RMS 0.001728029 + Search for a saddle point. + Step number 43 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 + Eigenvalues --- -0.21538 0.00014 0.00196 0.00301 0.00581 + Eigenvalues --- 0.01118 0.01432 0.01630 0.01730 0.01831 + Eigenvalues --- 0.01873 0.01980 0.02099 0.02217 0.02330 + Eigenvalues --- 0.02377 0.02441 0.02664 0.02850 0.02876 + Eigenvalues --- 0.02889 0.03196 0.03455 0.03916 0.04020 + Eigenvalues --- 0.04132 0.04277 0.04343 0.04587 0.05166 + Eigenvalues --- 0.05435 0.05551 0.05602 0.05792 0.05918 + Eigenvalues --- 0.05966 0.06580 0.07090 0.07457 0.08880 + Eigenvalues --- 0.09324 0.10363 0.10503 0.10719 0.10803 + Eigenvalues --- 0.11290 0.11629 0.12050 0.12091 0.12318 + Eigenvalues --- 0.13350 0.14274 0.14620 0.14950 0.16017 + Eigenvalues --- 0.17084 0.17884 0.18453 0.18849 0.19033 + Eigenvalues --- 0.20517 0.21458 0.21849 0.22542 0.23251 + Eigenvalues --- 0.24323 0.24684 0.26924 0.27472 0.27499 + Eigenvalues --- 0.29792 0.30541 0.31655 0.32023 0.32480 + Eigenvalues --- 0.32615 0.32890 0.33078 0.33320 0.33369 + Eigenvalues --- 0.33538 0.33783 0.34132 0.34276 0.35206 + Eigenvalues --- 0.35404 0.35544 0.35576 0.35736 0.35778 + Eigenvalues --- 0.35821 0.36585 0.38923 0.41068 0.42476 + Eigenvalues --- 0.44693 0.45404 0.46540 0.50658 0.52371 + Eigenvalues --- 0.53639 0.60286 0.78574 1.14308 2.57675 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 R4 + 1 0.39829 0.35418 -0.30954 -0.25998 -0.22087 + R2 D11 D17 A35 A65 + 1 0.21598 -0.21188 0.18069 -0.16036 -0.15353 + RFO step: Lambda0=1.589849947D-04 Lambda=-1.34641608D-03. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.516 + Iteration 1 RMS(Cart)= 0.04860105 RMS(Int)= 0.00143582 + Iteration 2 RMS(Cart)= 0.00303632 RMS(Int)= 0.00004384 + Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00004374 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004374 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04784 0.00009 0.00000 0.00024 0.00024 2.04808 + R2 2.59994 -0.00106 0.00000 -0.00583 -0.00583 2.59411 + R3 2.81083 0.00021 0.00000 0.00059 0.00059 2.81142 + R4 2.51119 0.00123 0.00000 0.00373 0.00373 2.51492 + R5 2.04969 0.00004 0.00000 0.00031 0.00031 2.05000 + R6 2.78157 0.00048 0.00000 -0.00319 -0.00318 2.77839 + R7 2.78879 -0.00038 0.00000 -0.00459 -0.00452 2.78427 + R8 2.88607 -0.00027 0.00000 0.00391 0.00384 2.88992 + R9 2.06014 0.00007 0.00000 -0.00002 -0.00002 2.06012 + R10 2.94256 -0.00226 0.00000 -0.00543 -0.00543 2.93714 + R11 2.88520 0.00042 0.00000 0.00034 0.00030 2.88550 + R12 2.05095 -0.00002 0.00000 0.00058 0.00058 2.05153 + R13 2.06199 -0.00003 0.00000 -0.00076 -0.00076 2.06123 + R14 2.87500 -0.00000 0.00000 0.00026 0.00029 2.87529 + R15 2.05457 0.00000 0.00000 0.00024 0.00024 2.05481 + R16 2.06478 0.00001 0.00000 -0.00096 -0.00096 2.06382 + R17 2.05636 0.00040 0.00000 0.00024 0.00024 2.05660 + R18 2.06562 0.00005 0.00000 0.00043 0.00043 2.06606 + R19 2.31572 -0.00001 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0.000000 + 4 N 2.655645 2.386069 1.330839 0.000000 + 5 C 4.121018 3.736018 2.451414 1.470263 0.000000 + 6 C 4.773949 4.681515 3.570956 2.352999 1.529277 + 7 C 4.153113 4.390643 3.637260 2.348167 2.384810 + 8 C 2.646825 2.958488 2.470796 1.473374 2.431737 + 9 H 2.301209 2.898464 2.842649 2.131851 3.271445 + 10 H 4.533714 3.954204 2.590619 2.096057 1.090168 + 11 C 5.001943 4.557291 3.353974 2.555387 1.554266 + 12 H 5.785005 5.662966 4.497937 3.285961 2.171050 + 13 H 4.980284 4.887878 3.818797 2.799294 2.159739 + 14 H 4.731939 5.126427 4.507700 3.292944 3.364586 + 15 H 4.533856 4.777575 4.066963 2.786567 2.744562 + 16 H 2.654173 3.049921 2.741179 2.092826 3.037164 + 17 O 6.181996 5.730616 4.469629 3.636949 2.352990 + 18 O 4.750990 4.295950 3.336264 2.814547 2.439838 + 19 H 3.713233 3.388952 2.790673 2.461969 2.828184 + 20 O 2.486308 2.114624 2.415509 2.941893 3.999427 + 21 N 2.998923 2.865080 2.766071 2.697460 3.548830 + 22 H 4.388408 5.271999 6.054901 5.903438 7.114728 + 23 H 6.090086 6.622101 6.497601 5.603433 5.988040 + 24 H 5.874393 6.689958 7.043480 6.436334 7.278010 + 25 C 3.222102 3.541899 3.680360 3.344460 4.275584 + 26 C 4.973622 5.719242 6.039758 5.470946 6.342022 + 27 C 4.365063 4.707307 4.568501 3.862241 4.427289 + 28 C 2.992813 3.613532 4.210099 4.109575 5.290107 + 29 C 4.018542 4.812377 5.402406 5.121023 6.236424 + 30 C 5.118000 5.675285 5.685665 4.928819 5.531442 + 31 H 4.921733 5.076266 4.652829 3.819983 4.022724 + 32 H 2.546054 3.129649 4.023641 4.260709 5.573632 + 33 H 3.082097 2.129230 1.084813 2.048423 2.596693 + 34 C 2.211732 1.487739 2.505583 3.747446 4.951183 + 35 H 2.572611 2.126244 3.268624 4.408491 5.657345 + 36 H 2.576569 2.142913 3.173898 4.359077 5.581191 + 37 H 3.098300 2.138916 2.626827 3.952710 4.910941 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.526942 0.000000 + 8 C 2.382062 1.521539 0.000000 + 9 H 3.339882 2.194787 1.088306 0.000000 + 10 H 2.189022 3.318677 3.225721 4.125156 0.000000 + 11 C 2.555721 3.229511 3.513016 4.058701 2.119133 + 12 H 1.085624 2.204861 3.359846 4.216442 2.723384 + 13 H 1.090757 2.159821 2.741988 3.803872 2.384165 + 14 H 2.200648 1.087358 2.175723 2.710572 4.190648 + 15 H 2.161019 1.092124 2.153417 2.414948 3.803754 + 16 H 2.824671 2.175444 1.093310 1.768821 3.569592 + 17 O 2.906963 3.856518 4.471210 5.101072 2.646451 + 18 O 3.564055 3.818237 3.797697 4.026604 3.031317 + 19 H 3.910416 3.710731 3.272818 3.187628 3.539034 + 20 O 5.130952 4.736388 3.647252 3.269567 4.468914 + 21 N 4.518013 4.002165 3.223460 2.802230 4.262350 + 22 H 7.298900 5.961101 5.148093 4.063259 7.975916 + 23 H 5.774792 4.549776 4.899422 4.239262 7.071416 + 24 H 7.113380 5.667254 5.491362 4.527724 8.305918 + 25 C 4.846237 3.906859 3.238091 2.443873 5.162716 + 26 C 6.323135 4.938247 4.651208 3.664115 7.354582 + 27 C 4.689442 3.657486 3.549489 2.878922 5.446847 + 28 C 5.772328 4.671738 3.747671 2.736342 6.115131 + 29 C 6.440429 5.128571 4.423965 3.342836 7.145590 + 30 C 5.502319 4.237998 4.263059 3.464561 6.588995 + 31 H 4.308272 3.541033 3.744381 3.363107 5.038853 + 32 H 6.216252 5.245242 4.079916 3.154557 6.255783 + 33 H 3.945905 4.359433 3.407639 3.874749 2.345296 + 34 C 6.027627 5.861380 4.433921 4.346345 4.945124 + 35 H 6.751152 6.429572 5.000365 4.691945 5.770709 + 36 H 6.508043 6.327668 4.856473 4.810514 5.503465 + 37 H 6.150551 6.235537 4.927553 5.001163 4.711454 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.614326 0.000000 + 13 H 3.445203 1.771325 0.000000 + 14 H 4.260446 2.707845 2.462612 0.000000 + 15 H 3.044173 2.465027 3.054959 1.768510 0.000000 + 16 H 4.359954 3.871801 2.753390 2.428140 3.052430 + 17 O 1.224209 2.502070 3.725239 4.755859 3.641031 + 18 O 1.273530 3.744323 4.486884 4.887986 3.421895 + 19 H 2.312919 4.366823 4.778942 4.749569 3.326559 + 20 O 4.070237 5.875051 5.732149 5.648357 4.636732 + 21 N 3.382150 5.133224 5.293210 4.938059 3.675554 + 22 H 7.420178 8.013587 7.837872 6.163818 5.685412 + 23 H 5.692620 5.915726 6.664016 4.760164 3.624794 + 24 H 7.348559 7.548462 7.796904 5.691787 5.086413 + 25 C 4.208051 5.442662 5.640335 4.639174 3.427238 + 26 C 6.387470 6.803764 7.046289 5.132947 4.348152 + 27 C 4.132177 5.053223 5.610405 4.292667 2.852443 + 28 C 5.470083 6.491196 6.416091 5.212555 4.364249 + 29 C 6.433693 7.096310 7.071118 5.430275 4.746867 + 30 C 5.352980 5.824235 6.358651 4.567723 3.426461 + 31 H 3.421629 4.478524 5.330122 4.284178 2.597632 + 32 H 5.868586 7.030937 6.754390 5.818312 5.103147 + 33 H 3.295622 4.746996 4.156310 5.282289 4.757889 + 34 C 5.668300 6.991573 6.153387 6.590062 6.245835 + 35 H 6.184385 7.684868 6.990982 7.167070 6.671401 + 36 H 6.487832 7.527079 6.468779 6.929642 6.843434 + 37 H 5.513311 7.043046 6.271507 7.050698 6.611783 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.255038 0.000000 + 18 O 4.751577 2.223398 0.000000 + 19 H 4.240259 3.442948 1.340228 0.000000 + 20 O 4.287522 5.271090 3.250976 2.052341 0.000000 + 21 N 4.105554 4.550412 2.496016 1.156046 1.241189 + 22 H 5.520664 8.495902 6.811365 5.574579 4.797932 + 23 H 5.773218 6.302327 5.285524 4.713425 5.625314 + 24 H 6.069572 8.190620 6.861447 5.904975 5.980302 + 25 C 4.124653 5.300466 3.455088 2.234272 2.283245 + 26 C 5.317476 7.288636 5.848262 4.845002 4.917608 + 27 C 4.546823 5.016382 3.505110 2.668310 3.523941 + 28 C 4.369524 6.600977 4.769122 3.483970 2.741956 + 29 C 4.968510 7.482537 5.815192 4.619444 4.124343 + 30 C 5.128449 6.142561 4.841302 4.044941 4.676884 + 31 H 4.820369 4.157210 2.826238 2.379880 3.827347 + 32 H 4.532113 7.059234 5.146398 3.814853 2.458737 + 33 H 3.667929 4.294486 3.312526 3.077355 2.848679 + 34 C 4.407178 6.810427 5.300034 4.424055 2.757682 + 35 H 5.091294 7.363723 5.610679 4.583260 2.630819 + 36 H 4.583801 7.601678 6.247302 5.395458 3.772370 + 37 H 4.962957 6.576192 5.166523 4.499731 3.061253 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569956 0.000000 + 23 H 4.522997 4.284327 0.000000 + 24 H 5.244121 2.469999 2.474399 0.000000 + 25 C 1.399757 3.376230 3.379069 3.845474 0.000000 + 26 C 4.162571 2.145927 2.149250 1.081648 2.763827 + 27 C 2.388037 3.867243 2.136995 3.383812 1.395631 + 28 C 2.437407 2.138371 3.873484 3.387429 1.394128 + 29 C 3.688257 1.081776 3.391771 2.145437 2.394026 + 30 C 3.656531 3.391020 1.081635 2.146949 2.397073 + 31 H 2.588719 4.950155 2.483153 4.290514 2.146205 + 32 H 2.673892 2.483249 4.954167 4.290367 2.146402 + 33 H 3.297467 7.018185 7.284318 7.996445 4.442777 + 34 C 3.857362 6.041604 7.894145 7.779163 4.640140 + 35 H 3.826902 5.616731 7.818765 7.525018 4.498267 + 36 H 4.813606 6.417338 8.588748 8.276387 5.451919 + 37 H 4.159423 6.972366 8.464766 8.590194 5.183082 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405403 0.000000 + 28 C 2.409610 2.429802 0.000000 + 29 C 1.390225 2.785484 1.386035 0.000000 + 30 C 1.392008 1.383330 2.791860 2.411460 0.000000 + 31 H 3.396079 1.083116 3.403076 3.868387 2.155515 + 32 H 3.396976 3.403420 1.080917 2.156270 3.872558 + 33 H 6.965732 5.293631 5.085248 6.344307 6.512157 + 34 C 6.823916 5.926313 4.525000 5.748589 6.898586 + 35 H 6.588324 5.867512 4.199898 5.411984 6.778890 + 36 H 7.389823 6.722859 5.169116 6.263362 7.588406 + 37 H 7.589944 6.409856 5.292175 6.590415 7.511093 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284865 0.000000 + 33 H 5.218926 4.850219 0.000000 + 34 C 6.313237 3.756463 2.726885 0.000000 + 35 H 6.352253 3.286969 3.536034 1.092578 0.000000 + 36 H 7.171661 4.352420 3.434696 1.092040 1.758529 + 37 H 6.638160 4.592753 2.389399 1.089571 1.768424 + 36 37 + 36 H 0.000000 + 37 H 1.770905 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.662363 2.229219 1.201243 + 2 6 0 0.146245 2.593029 0.578014 + 3 6 0 1.244571 1.793714 0.380018 + 4 7 0 1.284859 0.498876 0.684820 + 5 6 0 2.449577 -0.341063 0.369214 + 6 6 0 2.452860 -1.376304 1.494805 + 7 6 0 0.965405 -1.545079 1.795713 + 8 6 0 0.443863 -0.117426 1.725843 + 9 1 0 -0.614334 -0.054599 1.479503 + 10 1 0 3.346215 0.278995 0.375110 + 11 6 0 2.426098 -1.008634 -1.034189 + 12 1 0 2.947888 -2.290964 1.183481 + 13 1 0 2.968234 -0.974039 2.367916 + 14 1 0 0.766048 -2.003649 2.761279 + 15 1 0 0.492226 -2.151426 1.020356 + 16 1 0 0.611011 0.417604 2.664528 + 17 8 0 3.323617 -1.814352 -1.243868 + 18 8 0 1.536407 -0.650403 -1.872044 + 19 1 0 0.390519 -0.036765 -1.545547 + 20 8 0 -0.548551 1.762052 -1.238128 + 21 7 0 -0.581444 0.521542 -1.262663 + 22 1 0 -4.613323 0.346177 0.881560 + 23 1 0 -2.705949 -3.330857 -0.212425 + 24 1 0 -4.590974 -2.123401 0.841796 + 25 6 0 -1.681334 -0.150662 -0.717039 + 26 6 0 -3.772305 -1.569188 0.402945 + 27 6 0 -1.661124 -1.545767 -0.749586 + 28 6 0 -2.741977 0.541677 -0.134547 + 29 6 0 -3.784485 -0.179213 0.426333 + 30 6 0 -2.712087 -2.249485 -0.189355 + 31 1 0 -0.826519 -2.055120 -1.215563 + 32 1 0 -2.742140 1.622592 -0.136263 + 33 1 0 2.077340 2.162905 -0.209059 + 34 6 0 0.126194 4.027155 0.182732 + 35 1 0 -0.775621 4.243683 -0.394826 + 36 1 0 0.114936 4.681502 1.056948 + 37 1 0 0.992107 4.280324 -0.428222 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4898808 0.3403035 0.2655627 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1535.3952319265 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1535.3925297569 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1535.3852578427 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45923 LenP2D= 93852. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.09D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999947 -0.006776 0.007685 0.000139 Ang= -1.17 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 19907328. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.31D-14 for 738. + Iteration 1 A*A^-1 deviation from orthogonality is 5.91D-15 for 1829 738. + Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 738. + Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2576 2574. + Error on total polarization charges = 0.04390 + SCF Done: E(RM062X) = -879.405057298 A.U. after 11 cycles + NFock= 11 Conv=0.79D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.56 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45923 LenP2D= 93852. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000025157 0.000039332 -0.000006561 + 2 6 -0.000821900 0.000551965 0.000272267 + 3 6 0.001800475 -0.001400066 0.000531322 + 4 7 -0.000178487 0.001235240 -0.000162098 + 5 6 -0.000077000 -0.000468569 0.000012134 + 6 6 0.000103310 0.000014198 -0.000008679 + 7 6 0.000017012 0.000024374 -0.000009961 + 8 6 -0.000021571 -0.000086005 0.000434085 + 9 1 0.000193507 0.000023369 0.000161568 + 10 1 -0.000047190 0.000009052 -0.000050914 + 11 6 0.000114788 0.000612303 -0.000438236 + 12 1 0.000038496 -0.000008949 0.000017578 + 13 1 -0.000012855 0.000032647 0.000019160 + 14 1 -0.000003799 -0.000015669 -0.000005658 + 15 1 0.000027388 0.000006835 -0.000032714 + 16 1 0.000014433 -0.000026430 -0.000034804 + 17 8 0.000068074 0.000022381 0.000168098 + 18 8 -0.000243000 -0.000632170 0.000455126 + 19 1 -0.000320855 0.000635579 -0.000170586 + 20 8 -0.000360114 0.001893933 -0.000531627 + 21 7 0.000018028 -0.002381413 -0.000219452 + 22 1 -0.000019766 0.000000507 0.000004416 + 23 1 -0.000003431 -0.000021598 0.000010189 + 24 1 -0.000008152 0.000000963 -0.000010927 + 25 6 -0.000009951 0.000237175 -0.000480004 + 26 6 -0.000098973 0.000032146 0.000107782 + 27 6 -0.000142281 -0.000019623 0.000019396 + 28 6 -0.000045528 -0.000107380 -0.000164753 + 29 6 -0.000048430 -0.000129820 0.000035461 + 30 6 0.000025520 0.000062260 -0.000032847 + 31 1 -0.000008015 0.000008295 0.000021310 + 32 1 -0.000009740 -0.000002456 0.000012522 + 33 1 -0.000042696 0.000012183 0.000003531 + 34 6 0.000116746 0.000010827 -0.000038147 + 35 1 -0.000030618 -0.000093659 0.000057153 + 36 1 0.000004296 -0.000054629 0.000033640 + 37 1 -0.000012875 -0.000017131 0.000021228 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002381413 RMS 0.000430836 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.008736819 RMS 0.001004446 + Search for a saddle point. + Step number 44 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 8 9 10 12 13 + 14 15 16 17 18 + 19 20 21 22 23 + 24 25 26 27 28 + 29 30 31 32 33 + 34 35 36 37 38 + 39 40 41 42 43 + 44 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 + Eigenvalues --- -0.20681 0.00029 0.00212 0.00317 0.00552 + Eigenvalues --- 0.01098 0.01472 0.01615 0.01737 0.01817 + Eigenvalues --- 0.01879 0.01982 0.02094 0.02222 0.02318 + Eigenvalues --- 0.02376 0.02443 0.02668 0.02846 0.02871 + Eigenvalues --- 0.02889 0.03209 0.03521 0.03921 0.04015 + Eigenvalues --- 0.04132 0.04291 0.04370 0.04583 0.05154 + Eigenvalues --- 0.05417 0.05549 0.05603 0.05745 0.05924 + Eigenvalues --- 0.05972 0.06584 0.07085 0.07465 0.08880 + Eigenvalues --- 0.09313 0.10373 0.10525 0.10713 0.10804 + Eigenvalues --- 0.11286 0.11550 0.12044 0.12064 0.12318 + Eigenvalues --- 0.13359 0.14281 0.14600 0.14927 0.16007 + Eigenvalues --- 0.17107 0.17893 0.18500 0.18851 0.19037 + Eigenvalues --- 0.20519 0.21463 0.21757 0.22552 0.23268 + Eigenvalues --- 0.24307 0.24690 0.26874 0.27487 0.27504 + Eigenvalues --- 0.29799 0.30536 0.31645 0.32034 0.32481 + Eigenvalues --- 0.32615 0.32886 0.33075 0.33299 0.33367 + Eigenvalues --- 0.33541 0.33783 0.34132 0.34275 0.35207 + Eigenvalues --- 0.35405 0.35543 0.35576 0.35735 0.35778 + Eigenvalues --- 0.35821 0.36580 0.38914 0.41067 0.42430 + Eigenvalues --- 0.44656 0.45390 0.46539 0.50659 0.52411 + Eigenvalues --- 0.53626 0.60273 0.78576 1.14113 2.59906 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 R4 + 1 0.41654 0.35069 -0.32182 -0.25477 -0.21779 + R2 D11 D17 A35 A65 + 1 0.21304 -0.20380 0.16832 -0.16253 -0.15968 + RFO step: Lambda0=3.007858017D-05 Lambda=-1.59371698D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.03619479 RMS(Int)= 0.00101427 + Iteration 2 RMS(Cart)= 0.00829067 RMS(Int)= 0.00001514 + Iteration 3 RMS(Cart)= 0.00002144 RMS(Int)= 0.00001233 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001233 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04808 -0.00003 0.00000 0.00009 0.00009 2.04817 + R2 2.59411 0.00088 0.00000 0.00167 0.00167 2.59578 + R3 2.81142 -0.00016 0.00000 -0.00026 -0.00026 2.81116 + R4 2.51492 -0.00109 0.00000 -0.00093 -0.00093 2.51399 + R5 2.05000 -0.00003 0.00000 -0.00008 -0.00008 2.04992 + R6 2.77839 -0.00026 0.00000 0.00071 0.00072 2.77911 + R7 2.78427 0.00027 0.00000 0.00139 0.00139 2.78567 + R8 2.88992 0.00013 0.00000 0.00087 0.00088 2.89079 + R9 2.06012 -0.00003 0.00000 -0.00070 -0.00070 2.05942 + R10 2.93714 0.00108 0.00000 0.00000 0.00000 2.93714 + R11 2.88550 -0.00021 0.00000 0.00038 0.00038 2.88588 + R12 2.05153 0.00002 0.00000 0.00024 0.00024 2.05178 + R13 2.06123 0.00002 0.00000 0.00003 0.00003 2.06127 + R14 2.87529 0.00002 0.00000 0.00053 0.00053 2.87582 + R15 2.05481 -0.00000 0.00000 0.00010 0.00010 2.05491 + R16 2.06382 0.00000 0.00000 -0.00007 -0.00007 2.06375 + R17 2.05660 -0.00021 0.00000 0.00018 0.00018 2.05678 + R18 2.06606 -0.00004 0.00000 -0.00050 -0.00050 2.06555 + R19 2.31342 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1.083843 0.000000 + 3 C 2.122542 1.373625 0.000000 + 4 N 2.655086 2.385955 1.330345 0.000000 + 5 C 4.120757 3.735470 2.449653 1.470643 0.000000 + 6 C 4.773296 4.676652 3.563228 2.353094 1.529741 + 7 C 4.155442 4.392369 3.636325 2.350786 2.387052 + 8 C 2.646026 2.956751 2.468605 1.474111 2.433822 + 9 H 2.316913 2.914219 2.851650 2.131923 3.266749 + 10 H 4.531370 3.946846 2.581361 2.095082 1.089796 + 11 C 5.005735 4.571191 3.368924 2.557964 1.554266 + 12 H 5.784598 5.660967 4.493694 3.286380 2.172068 + 13 H 4.980232 4.876552 3.803715 2.800079 2.160048 + 14 H 4.728961 5.119157 4.497674 3.291163 3.364187 + 15 H 4.547897 4.798725 4.085346 2.799945 2.754272 + 16 H 2.632688 3.025009 2.725273 2.092943 3.048434 + 17 O 6.185474 5.735215 4.470935 3.639294 2.350589 + 18 O 4.759117 4.335663 3.382334 2.817473 2.440938 + 19 H 3.703380 3.399810 2.810926 2.468207 2.843946 + 20 O 2.494108 2.134016 2.431730 2.950852 4.005782 + 21 N 2.995438 2.876777 2.782526 2.708285 3.562455 + 22 H 4.419770 5.300756 6.094058 5.955800 7.171460 + 23 H 6.060722 6.610846 6.495519 5.600320 6.000555 + 24 H 5.869999 6.695665 7.062125 6.464545 7.319067 + 25 C 3.220142 3.553669 3.700590 3.367150 4.303649 + 26 C 4.969505 5.726075 6.058821 5.498641 6.381138 + 27 C 4.342797 4.702913 4.571952 3.863309 4.440948 + 28 C 3.018735 3.642052 4.246409 4.154327 5.335714 + 29 C 4.036239 4.833667 5.434633 5.164502 6.285551 + 30 C 5.097411 5.671177 5.691808 4.937173 5.553841 + 31 H 4.887960 5.061950 4.641972 3.797581 4.012721 + 32 H 2.602690 3.177310 4.072057 4.315657 5.624008 + 33 H 3.082740 2.129503 1.084773 2.049167 2.595483 + 34 C 2.212484 1.487604 2.506167 3.747193 4.949968 + 35 H 2.594047 2.125596 3.247941 4.391014 5.629238 + 36 H 2.556825 2.142338 3.199429 4.377449 5.609439 + 37 H 3.098433 2.139565 2.623483 3.951035 4.906954 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527143 0.000000 + 8 C 2.386050 1.521817 0.000000 + 9 H 3.338861 2.193352 1.088401 0.000000 + 10 H 2.188436 3.319431 3.229676 4.124230 0.000000 + 11 C 2.552732 3.228554 3.508889 4.042543 2.121921 + 12 H 1.085753 2.203285 3.361043 4.209792 2.724735 + 13 H 1.090775 2.160982 2.753150 3.813749 2.382372 + 14 H 2.199125 1.087410 2.174705 2.714859 4.186936 + 15 H 2.161770 1.092088 2.154043 2.408070 3.811794 + 16 H 2.840149 2.177225 1.093044 1.768460 3.585072 + 17 O 2.916817 3.877142 4.480103 5.100599 2.630460 + 18 O 3.542258 3.783018 3.769498 3.978515 3.054438 + 19 H 3.930049 3.730518 3.270184 3.166399 3.551235 + 20 O 5.146773 4.766608 3.662832 3.289859 4.463412 + 21 N 4.543645 4.039553 3.237492 2.808388 4.266042 + 22 H 7.388309 6.067131 5.227004 4.143172 8.025372 + 23 H 5.808526 4.583312 4.891382 4.203415 7.081932 + 24 H 7.186252 5.749449 5.532400 4.551500 8.342391 + 25 C 4.893882 3.968985 3.269577 2.464320 5.181511 + 26 C 6.392212 5.019692 4.692090 3.688966 7.387838 + 27 C 4.722434 3.698178 3.549442 2.853358 5.455125 + 28 C 5.842833 4.760368 3.813312 2.806247 6.151134 + 29 C 6.519825 5.225047 4.489771 3.406415 7.186924 + 30 C 5.549090 4.291916 4.273260 3.449225 6.606897 + 31 H 4.310665 3.543822 3.712741 3.306900 5.027235 + 32 H 6.289710 5.336594 4.157865 3.243434 6.296215 + 33 H 3.935273 4.358304 3.405726 3.883102 2.330140 + 34 C 6.019284 5.861361 4.431248 4.363017 4.934607 + 35 H 6.732783 6.432703 5.002562 4.718140 5.727676 + 36 H 6.521005 6.328845 4.855004 4.814144 5.538704 + 37 H 6.129540 6.230352 4.918640 5.020301 4.686424 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.610117 0.000000 + 13 H 3.442437 1.770932 0.000000 + 14 H 4.260120 2.707741 2.458322 0.000000 + 15 H 3.050926 2.460214 3.055120 1.768150 0.000000 + 16 H 4.364183 3.885761 2.780272 2.423594 3.051335 + 17 O 1.225098 2.517745 3.726429 4.779657 3.674112 + 18 O 1.271993 3.715952 4.474262 4.852202 3.383393 + 19 H 2.338283 4.390028 4.796076 4.769870 3.362575 + 20 O 4.084238 5.892520 5.743570 5.678786 4.687405 + 21 N 3.399891 5.161190 5.315365 4.977728 3.733262 + 22 H 7.456211 8.101951 7.938051 6.295200 5.788671 + 23 H 5.699569 5.958646 6.700155 4.815289 3.662577 + 24 H 7.373593 7.625998 7.878265 5.803937 5.166403 + 25 C 4.230502 5.491933 5.687369 4.709335 3.506286 + 26 C 6.412284 6.876564 7.121468 5.239940 4.432733 + 27 C 4.143410 5.092387 5.642464 4.345955 2.911723 + 28 C 5.501651 6.560290 6.490794 5.314525 4.460405 + 29 C 6.465562 7.175715 7.157874 5.548976 4.845539 + 30 C 5.367575 5.877704 6.407660 4.642335 3.490006 + 31 H 3.416270 4.489797 5.330815 4.298592 2.617300 + 32 H 5.903680 7.101057 6.833396 5.920919 5.199826 + 33 H 3.322360 4.741874 4.132145 5.269949 4.780093 + 34 C 5.688262 6.987354 6.134199 6.578413 6.269196 + 35 H 6.163292 7.665643 6.968706 7.170564 6.693191 + 36 H 6.530301 7.544499 6.478054 6.913398 6.859620 + 37 H 5.554708 7.031237 6.223610 7.026613 6.644239 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.270626 0.000000 + 18 O 4.734893 2.223651 0.000000 + 19 H 4.233474 3.475365 1.355243 0.000000 + 20 O 4.286509 5.282078 3.281466 2.050559 0.000000 + 21 N 4.105824 4.576302 2.501294 1.146128 1.240891 + 22 H 5.589453 8.557452 6.791605 5.561757 4.799330 + 23 H 5.758130 6.357304 5.214962 4.695118 5.625524 + 24 H 6.100878 8.255919 6.812768 5.888315 5.981154 + 25 C 4.139692 5.343699 3.432276 2.218404 2.284098 + 26 C 5.346344 7.350157 5.803385 4.828344 4.918484 + 27 C 4.537013 5.063031 3.450153 2.649233 3.524387 + 28 C 4.418097 6.651093 4.757029 3.471696 2.743498 + 29 C 5.020725 7.541511 5.789359 4.605240 4.125609 + 30 C 5.128520 6.198479 4.782557 4.026635 4.677273 + 31 H 4.785352 4.193097 2.752051 2.360360 3.826808 + 32 H 4.595217 7.104736 5.152192 3.806928 2.461232 + 33 H 3.653263 4.295587 3.394489 3.114849 2.865519 + 34 C 4.379159 6.814110 5.363009 4.442417 2.775989 + 35 H 5.078801 7.327853 5.623337 4.556020 2.605834 + 36 H 4.560108 7.632801 6.319468 5.412100 3.774852 + 37 H 4.916225 6.591140 5.281829 4.566803 3.128217 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569438 0.000000 + 23 H 4.522928 4.284339 0.000000 + 24 H 5.243867 2.470045 2.474447 0.000000 + 25 C 1.399495 3.376085 3.379155 3.845517 0.000000 + 26 C 4.162326 2.145934 2.149267 1.081640 2.763877 + 27 C 2.388149 3.867369 2.136866 3.383900 1.395950 + 28 C 2.436974 2.138284 3.873589 3.387522 1.394080 + 29 C 3.687821 1.081781 3.391740 2.145446 2.393928 + 30 C 3.656345 3.391014 1.081669 2.147036 2.397093 + 31 H 2.588528 4.950232 2.483602 4.290890 2.146179 + 32 H 2.673694 2.482906 4.954256 4.290288 2.146502 + 33 H 3.319957 7.051679 7.293284 8.018096 4.466479 + 34 C 3.869831 6.051770 7.885247 7.776184 4.647853 + 35 H 3.803561 5.638106 7.806472 7.530450 4.487395 + 36 H 4.810891 6.374221 8.544155 8.224433 5.430495 + 37 H 4.218681 7.008720 8.494867 8.619644 5.232323 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405523 0.000000 + 28 C 2.409723 2.430109 0.000000 + 29 C 1.390213 2.785606 1.386053 0.000000 + 30 C 1.392061 1.383240 2.791929 2.411413 0.000000 + 31 H 3.396391 1.083075 3.403113 3.868459 2.155823 + 32 H 3.396957 3.403816 1.080874 2.156142 3.872603 + 33 H 6.987825 5.307121 5.117299 6.373977 6.526644 + 34 C 6.822958 5.924715 4.538547 5.755666 6.893893 + 35 H 6.590719 5.851782 4.206604 5.423124 6.769852 + 36 H 7.343551 6.693181 5.141160 6.222457 7.546974 + 37 H 7.623381 6.450093 5.340080 6.628891 7.545085 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284969 0.000000 + 33 H 5.222915 4.888699 0.000000 + 34 C 6.307961 3.782235 2.726522 0.000000 + 35 H 6.327736 3.305935 3.499221 1.092985 0.000000 + 36 H 7.146337 4.334150 3.474433 1.091812 1.758534 + 37 H 6.676507 4.647948 2.384912 1.089477 1.768526 + 36 37 + 36 H 0.000000 + 37 H 1.771150 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.673991 2.215622 1.194818 + 2 6 0 0.128787 2.594206 0.572774 + 3 6 0 1.236211 1.808895 0.363623 + 4 7 0 1.294626 0.514536 0.665352 + 5 6 0 2.469612 -0.307449 0.338949 + 6 6 0 2.518057 -1.321616 1.483164 + 7 6 0 1.041556 -1.517058 1.820676 + 8 6 0 0.478953 -0.106316 1.724703 + 9 1 0 -0.581950 -0.081473 1.482868 + 10 1 0 3.352313 0.331291 0.316472 + 11 6 0 2.430988 -1.006748 -1.048578 + 12 1 0 3.023870 -2.232651 1.178161 + 13 1 0 3.045214 -0.893443 2.336723 + 14 1 0 0.876289 -1.952394 2.803342 + 15 1 0 0.566966 -2.158044 1.074648 + 16 1 0 0.633666 0.454162 2.650269 + 17 8 0 3.366653 -1.765359 -1.271977 + 18 8 0 1.484896 -0.733208 -1.853593 + 19 1 0 0.351742 -0.057961 -1.542648 + 20 8 0 -0.579398 1.745862 -1.252825 + 21 7 0 -0.606572 0.505314 -1.263423 + 22 1 0 -4.655490 0.328506 0.847208 + 23 1 0 -2.682583 -3.348280 -0.124618 + 24 1 0 -4.595651 -2.140626 0.877694 + 25 6 0 -1.701767 -0.168139 -0.710616 + 26 6 0 -3.781343 -1.586538 0.430666 + 27 6 0 -1.660366 -1.563459 -0.703999 + 28 6 0 -2.777579 0.524013 -0.156528 + 29 6 0 -3.814509 -0.196812 0.414726 + 30 6 0 -2.705615 -2.266889 -0.133040 + 31 1 0 -0.813337 -2.072335 -1.147440 + 32 1 0 -2.793282 1.604348 -0.186828 + 33 1 0 2.059825 2.191624 -0.229596 + 34 6 0 0.086831 4.028358 0.179818 + 35 1 0 -0.785012 4.216982 -0.451788 + 36 1 0 -0.000393 4.678038 1.052952 + 37 1 0 0.979324 4.312641 -0.376598 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4910575 0.3361550 0.2633002 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.3083498833 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.3056488851 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.2983735063 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45879 LenP2D= 93688. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.15D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999970 0.004608 -0.003988 -0.004761 Ang= 0.89 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20233227. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 942. + Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 1624 919. + Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 942. + Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2594 2353. + Error on total polarization charges = 0.04362 + SCF Done: E(RM062X) = -879.405050681 A.U. after 12 cycles + NFock= 12 Conv=0.88D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45879 LenP2D= 93688. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000067332 -0.000021986 -0.000060880 + 2 6 0.000214837 -0.000180137 -0.000247335 + 3 6 -0.000542139 0.000704959 -0.000154423 + 4 7 0.000270868 -0.000457865 0.000363781 + 5 6 -0.000220521 -0.000049131 0.000227808 + 6 6 0.000053043 -0.000150210 -0.000013053 + 7 6 -0.000123959 -0.000120431 0.000034880 + 8 6 -0.000006439 -0.000018862 -0.000270600 + 9 1 -0.000055697 0.000054668 0.000155498 + 10 1 0.000018702 -0.000076200 -0.000163448 + 11 6 -0.000063421 0.000062372 0.000162574 + 12 1 0.000139305 0.000034232 0.000062456 + 13 1 -0.000124127 0.000117915 0.000022778 + 14 1 -0.000100464 -0.000096643 -0.000057613 + 15 1 0.000006513 0.000099661 -0.000117675 + 16 1 0.000117343 -0.000025457 0.000007131 + 17 8 -0.000072189 0.000089527 -0.000066518 + 18 8 0.000085204 0.000234162 -0.000187722 + 19 1 0.000155062 -0.000352243 0.000211516 + 20 8 0.000255568 -0.000025783 -0.000073428 + 21 7 -0.000116072 0.000189219 -0.000138741 + 22 1 0.000014936 -0.000002382 0.000013021 + 23 1 -0.000012946 0.000018449 -0.000025253 + 24 1 0.000002567 0.000003939 0.000001988 + 25 6 -0.000011645 -0.000130101 0.000250623 + 26 6 0.000037585 0.000001010 -0.000068848 + 27 6 0.000023744 -0.000032731 -0.000112731 + 28 6 0.000157021 0.000042664 0.000183766 + 29 6 -0.000000004 0.000031594 -0.000019563 + 30 6 -0.000026990 -0.000026153 0.000050114 + 31 1 -0.000009708 0.000016667 0.000010875 + 32 1 0.000011019 0.000012898 -0.000011286 + 33 1 0.000009283 -0.000039616 -0.000028257 + 34 6 -0.000038802 0.000027038 0.000135767 + 35 1 -0.000049153 0.000074495 0.000081303 + 36 1 0.000135814 0.000014047 -0.000037880 + 37 1 -0.000066805 -0.000023585 -0.000120625 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000704959 RMS 0.000150617 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002748247 RMS 0.000301411 + Search for a saddle point. + Step number 45 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 + Eigenvalues --- -0.20676 0.00029 0.00212 0.00317 0.00552 + Eigenvalues --- 0.01098 0.01472 0.01615 0.01737 0.01817 + Eigenvalues --- 0.01879 0.01982 0.02094 0.02222 0.02318 + Eigenvalues --- 0.02376 0.02443 0.02668 0.02846 0.02871 + Eigenvalues --- 0.02889 0.03208 0.03521 0.03921 0.04015 + Eigenvalues --- 0.04132 0.04292 0.04371 0.04583 0.05155 + Eigenvalues --- 0.05418 0.05549 0.05603 0.05746 0.05925 + Eigenvalues --- 0.05973 0.06584 0.07085 0.07465 0.08880 + Eigenvalues --- 0.09313 0.10373 0.10525 0.10712 0.10802 + Eigenvalues --- 0.11286 0.11549 0.12044 0.12064 0.12317 + Eigenvalues --- 0.13357 0.14281 0.14600 0.14928 0.16004 + Eigenvalues --- 0.17096 0.17891 0.18478 0.18850 0.19037 + Eigenvalues --- 0.20519 0.21459 0.21757 0.22541 0.23274 + Eigenvalues --- 0.24314 0.24689 0.26875 0.27493 0.27505 + Eigenvalues --- 0.29804 0.30539 0.31643 0.32032 0.32481 + Eigenvalues --- 0.32615 0.32886 0.33075 0.33298 0.33367 + Eigenvalues --- 0.33541 0.33783 0.34133 0.34275 0.35207 + Eigenvalues --- 0.35405 0.35543 0.35576 0.35735 0.35778 + Eigenvalues --- 0.35821 0.36580 0.38911 0.41067 0.42429 + Eigenvalues --- 0.44657 0.45390 0.46539 0.50659 0.52411 + Eigenvalues --- 0.53625 0.60272 0.78576 1.14154 2.59960 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 R4 + 1 -0.41655 -0.35067 0.32182 0.25658 0.21781 + R2 D11 D17 A35 A65 + 1 -0.21304 0.20344 -0.16860 0.16203 0.15880 + RFO step: Lambda0=2.721712928D-06 Lambda=-4.40710988D-04. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.741 + Iteration 1 RMS(Cart)= 0.06463264 RMS(Int)= 0.00275922 + Iteration 2 RMS(Cart)= 0.01456299 RMS(Int)= 0.00004467 + Iteration 3 RMS(Cart)= 0.00005816 RMS(Int)= 0.00003234 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003234 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04817 0.00001 0.00000 -0.00026 -0.00026 2.04790 + R2 2.59578 -0.00020 0.00000 0.00035 0.00035 2.59612 + R3 2.81116 0.00008 0.00000 0.00015 0.00015 2.81132 + R4 2.51399 0.00065 0.00000 -0.00031 -0.00031 2.51368 + R5 2.04992 0.00001 0.00000 0.00008 0.00008 2.05001 + R6 2.77911 0.00012 0.00000 -0.00175 -0.00171 2.77741 + R7 2.78567 -0.00006 0.00000 -0.00178 -0.00176 2.78390 + R8 2.89079 -0.00002 0.00000 -0.00183 -0.00182 2.88897 + R9 2.05942 -0.00000 0.00000 0.00105 0.00105 2.06047 + R10 2.93714 -0.00027 0.00000 -0.00061 -0.00061 2.93653 + R11 2.88588 0.00010 0.00000 0.00005 0.00001 2.88590 + R12 2.05178 -0.00000 0.00000 -0.00036 -0.00036 2.05141 + R13 2.06127 -0.00001 0.00000 0.00006 0.00006 2.06132 + R14 2.87582 0.00002 0.00000 -0.00032 -0.00035 2.87547 + R15 2.05491 -0.00001 0.00000 -0.00016 -0.00016 2.05475 + R16 2.06375 0.00001 0.00000 0.00013 0.00013 2.06388 + R17 2.05678 0.00004 0.00000 -0.00031 -0.00031 2.05647 + R18 2.06555 0.00003 0.00000 0.00065 0.00065 2.06620 + R19 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6.513782 5.627996 6.003918 + 24 H 5.885543 6.695502 7.048589 6.443627 7.277519 + 25 C 3.238547 3.550361 3.690261 3.361117 4.281277 + 26 C 4.986185 5.725515 6.045911 5.480149 6.342886 + 27 C 4.387142 4.721218 4.585160 3.889157 4.443229 + 28 C 2.997691 3.613148 4.209813 4.110962 5.284460 + 29 C 4.023129 4.812434 5.401950 5.121331 6.229841 + 30 C 5.137611 5.687114 5.698856 4.949167 5.542265 + 31 H 4.947870 5.094673 4.676283 3.857999 4.051410 + 32 H 2.538787 3.120834 4.016319 4.253883 5.562521 + 33 H 3.082630 2.130299 1.084816 2.047599 2.595677 + 34 C 2.211283 1.487685 2.506585 3.747653 4.951467 + 35 H 2.548944 2.125829 3.289438 4.425006 5.682073 + 36 H 2.599432 2.143336 3.148305 4.338769 5.551288 + 37 H 3.097066 2.138252 2.634095 3.956592 4.916739 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527150 0.000000 + 8 C 2.380092 1.521634 0.000000 + 9 H 3.340478 2.195792 1.088239 0.000000 + 10 H 2.189363 3.318185 3.223658 4.124797 0.000000 + 11 C 2.557384 3.230528 3.516627 4.068343 2.115074 + 12 H 1.085561 2.207081 3.360400 4.221577 2.722295 + 13 H 1.090805 2.158447 2.733222 3.795929 2.385395 + 14 H 2.201186 1.087326 2.176466 2.709143 4.192578 + 15 H 2.161551 1.092158 2.153181 2.418430 3.798936 + 16 H 2.817324 2.175218 1.093387 1.768591 3.563183 + 17 O 2.905349 3.854035 4.471521 5.107874 2.643238 + 18 O 3.570413 3.827508 3.810242 4.047595 3.024726 + 19 H 3.910354 3.708082 3.288483 3.209483 3.545992 + 20 O 5.140258 4.738395 3.665860 3.282846 4.487684 + 21 N 4.522400 4.000317 3.243308 2.824175 4.277577 + 22 H 7.278570 5.935107 5.137437 4.051779 7.967637 + 23 H 5.784849 4.560655 4.929460 4.281565 7.087781 + 24 H 7.104429 5.655765 5.499050 4.543098 8.307631 + 25 C 4.845893 3.901236 3.256251 2.469958 5.172613 + 26 C 6.315990 4.927636 4.661417 3.682745 7.358135 + 27 C 4.698904 3.664666 3.580817 2.922939 5.464480 + 28 C 5.760382 4.653269 3.747744 2.736992 6.114499 + 29 C 6.426081 5.108589 4.422508 3.343895 7.142979 + 30 C 5.506314 4.240588 4.287771 3.501796 6.601424 + 31 H 4.331088 3.562555 3.786467 3.415125 5.067221 + 32 H 6.199966 5.222008 4.070380 3.139777 6.250348 + 33 H 3.951174 4.359576 3.410044 3.870058 2.352422 + 34 C 6.034456 5.862910 4.438344 4.337225 4.952126 + 35 H 6.767708 6.430185 5.000710 4.674978 5.805719 + 36 H 6.492642 6.325375 4.857902 4.812867 5.465936 + 37 H 6.169782 6.241353 4.937931 4.988348 4.735443 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.618337 0.000000 + 13 H 3.446447 1.771692 0.000000 + 14 H 4.260810 2.707901 2.463965 0.000000 + 15 H 3.041545 2.471061 3.055085 1.768951 0.000000 + 16 H 4.359489 3.865309 2.736797 2.431052 3.053234 + 17 O 1.223946 2.501845 3.725433 4.751881 3.636697 + 18 O 1.273674 3.753462 4.490618 4.896696 3.428086 + 19 H 2.305342 4.363305 4.781335 4.746076 3.309019 + 20 O 4.064893 5.880222 5.746598 5.652405 4.619105 + 21 N 3.378628 5.133360 5.301325 4.935546 3.654524 + 22 H 7.411339 7.993372 7.814294 6.131534 5.653607 + 23 H 5.709735 5.923237 6.672809 4.761201 3.632948 + 24 H 7.352150 7.538431 7.784808 5.670400 5.072001 + 25 C 4.207357 5.439205 5.641678 4.630579 3.404975 + 26 C 6.390495 6.795151 7.037145 5.113800 4.331195 + 27 C 4.144084 5.058824 5.620468 4.292759 2.846262 + 28 C 5.462327 6.478049 6.404172 5.191287 4.333322 + 29 C 6.428616 7.081242 7.054912 5.404296 4.718614 + 30 C 5.363938 5.825565 6.361777 4.561520 3.421630 + 31 H 3.445558 4.496667 5.353426 4.297036 2.607955 + 32 H 5.855143 7.014155 6.738024 5.794122 5.068076 + 33 H 3.275712 4.748773 4.168825 5.289336 4.743168 + 34 C 5.652408 6.995563 6.166753 6.600057 6.230471 + 35 H 6.207608 7.703758 7.006660 7.165721 6.660917 + 36 H 6.446798 7.507842 6.454141 6.941331 6.830875 + 37 H 5.481425 7.055025 6.311486 7.070334 6.587934 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.250176 0.000000 + 18 O 4.760582 2.222826 0.000000 + 19 H 4.260122 3.431005 1.332703 0.000000 + 20 O 4.320818 5.264571 3.234907 2.052569 0.000000 + 21 N 4.135415 4.542445 2.491368 1.159279 1.243376 + 22 H 5.521338 8.481688 6.817046 5.579055 4.797355 + 23 H 5.806563 6.309230 5.320502 4.724341 5.626854 + 24 H 6.084677 8.186032 6.883589 5.913552 5.981223 + 25 C 4.152768 5.293358 3.463758 2.240979 2.283793 + 26 C 5.336128 7.283663 5.868539 4.853523 4.918597 + 27 C 4.582620 5.018335 3.532020 2.679441 3.525652 + 28 C 4.383382 6.588474 4.771420 3.488067 2.741700 + 29 C 4.978716 7.471386 5.824559 4.625196 4.124418 + 30 C 5.158549 6.143976 4.869573 4.055201 4.678242 + 31 H 4.863433 4.168508 2.865189 2.393404 3.830090 + 32 H 4.537801 7.043029 5.139391 3.816145 2.457399 + 33 H 3.680870 4.279800 3.276441 3.070031 2.857815 + 34 C 4.430891 6.797820 5.269513 4.419412 2.761750 + 35 H 5.099001 7.390662 5.627777 4.619338 2.670637 + 36 H 4.602365 7.559421 6.201351 5.388794 3.790822 + 37 H 5.005166 6.551936 5.099150 4.454008 3.012601 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570063 0.000000 + 23 H 4.523118 4.284131 0.000000 + 24 H 5.244637 2.470014 2.474550 0.000000 + 25 C 1.399287 3.376741 3.379472 3.846482 0.000000 + 26 C 4.163095 2.145769 2.149260 1.081644 2.764839 + 27 C 2.388239 3.867017 2.136907 3.384021 1.395846 + 28 C 2.437418 2.138464 3.873150 3.387621 1.394273 + 29 C 3.688483 1.081797 3.391457 2.145454 2.394661 + 30 C 3.656744 3.390747 1.081645 2.147101 2.397609 + 31 H 2.589423 4.949875 2.482424 4.290311 2.146399 + 32 H 2.673989 2.483093 4.953863 4.290403 2.146384 + 33 H 3.302910 7.011409 7.293231 7.997486 4.445827 + 34 C 3.861640 6.039107 7.903187 7.783621 4.644191 + 35 H 3.861602 5.590833 7.829504 7.514601 4.514600 + 36 H 4.830931 6.471305 8.628579 8.327926 5.483920 + 37 H 4.117876 6.938961 8.438195 8.562054 5.145302 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405599 0.000000 + 28 C 2.409724 2.429407 0.000000 + 29 C 1.390085 2.785234 1.386174 0.000000 + 30 C 1.392062 1.383323 2.791517 2.411097 0.000000 + 31 H 3.395954 1.083050 3.402861 3.868083 2.155100 + 32 H 3.396964 3.403154 1.080946 2.156262 3.872247 + 33 H 6.967330 5.302160 5.081984 6.341182 6.518592 + 34 C 6.828481 5.934153 4.524852 5.749284 6.905954 + 35 H 6.583030 5.886574 4.195943 5.398704 6.787109 + 36 H 7.438072 6.755303 5.212324 6.313265 7.628973 + 37 H 7.559959 6.378553 5.253609 6.556751 7.481929 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284905 0.000000 + 33 H 5.233026 4.842432 0.000000 + 34 C 6.323784 3.750915 2.728749 0.000000 + 35 H 6.381719 3.273705 3.572227 1.092116 0.000000 + 36 H 7.197369 4.395908 3.394096 1.092306 1.758571 + 37 H 6.609853 4.549384 2.400220 1.089603 1.768702 + 36 37 + 36 H 0.000000 + 37 H 1.770715 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.638302 2.236826 1.212530 + 2 6 0 0.169894 2.591005 0.583411 + 3 6 0 1.263069 1.782322 0.387585 + 4 7 0 1.294936 0.489783 0.700164 + 5 6 0 2.447220 -0.363397 0.376962 + 6 6 0 2.435434 -1.410021 1.491235 + 7 6 0 0.944695 -1.560793 1.786453 + 8 6 0 0.448614 -0.123092 1.738615 + 9 1 0 -0.609565 -0.036447 1.499838 + 10 1 0 3.352736 0.243876 0.388288 + 11 6 0 2.419445 -1.011905 -1.034920 + 12 1 0 2.921466 -2.326995 1.172839 + 13 1 0 2.951508 -1.021496 2.370195 + 14 1 0 0.735601 -2.032108 2.743751 + 15 1 0 0.463184 -2.145417 0.999579 + 16 1 0 0.631430 0.395962 2.683421 + 17 8 0 3.303810 -1.830445 -1.249243 + 18 8 0 1.544873 -0.624466 -1.875909 + 19 1 0 0.395367 -0.035078 -1.548259 + 20 8 0 -0.541012 1.765804 -1.243203 + 21 7 0 -0.581187 0.523327 -1.268160 + 22 1 0 -4.596819 0.374772 0.908559 + 23 1 0 -2.745250 -3.313478 -0.241345 + 24 1 0 -4.606120 -2.094335 0.842284 + 25 6 0 -1.684787 -0.140807 -0.721356 + 26 6 0 -3.784466 -1.545622 0.402111 + 27 6 0 -1.682715 -1.535868 -0.768125 + 28 6 0 -2.732297 0.557827 -0.122497 + 29 6 0 -3.778849 -0.156069 0.440139 + 30 6 0 -2.737668 -2.232422 -0.206459 + 31 1 0 -0.858854 -2.051074 -1.246471 + 32 1 0 -2.719349 1.638653 -0.112941 + 33 1 0 2.096017 2.141082 -0.207660 + 34 6 0 0.160157 4.023977 0.183780 + 35 1 0 -0.774818 4.263537 -0.327250 + 36 1 0 0.231285 4.681309 1.053255 + 37 1 0 0.986389 4.250679 -0.489408 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4890940 0.3398253 0.2656440 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1534.4612323431 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1534.4585281824 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1534.4512342297 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45915 LenP2D= 93824. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.10D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999935 -0.006535 0.003870 0.008519 Ang= -1.31 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20186508. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2590. + Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1662 641. + Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2590. + Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 922 116. + Error on total polarization charges = 0.04398 + SCF Done: E(RM062X) = -879.404985722 A.U. after 12 cycles + NFock= 12 Conv=0.64D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.58 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45915 LenP2D= 93824. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000029518 -0.000048034 -0.000046043 + 2 6 0.000042027 0.000004468 0.000035210 + 3 6 -0.000101144 -0.000366985 0.000111745 + 4 7 -0.000394739 0.000067315 -0.000504106 + 5 6 0.000315736 0.000065311 -0.000261845 + 6 6 -0.000154765 0.000194186 0.000046347 + 7 6 0.000166572 0.000093693 0.000093351 + 8 6 -0.000102609 0.000031853 0.000131465 + 9 1 -0.000082077 -0.000041896 -0.000169030 + 10 1 0.000003965 0.000070630 0.000196935 + 11 6 0.000518980 0.000215799 -0.000323477 + 12 1 -0.000115709 -0.000051596 -0.000010171 + 13 1 0.000109600 -0.000087192 -0.000025468 + 14 1 -0.000012238 0.000021710 0.000018510 + 15 1 0.000046952 -0.000028825 0.000013780 + 16 1 0.000003683 0.000037826 -0.000049526 + 17 8 0.000108637 -0.000141538 0.000049338 + 18 8 -0.000515806 -0.000797716 0.000425524 + 19 1 -0.000038568 0.000676224 -0.000343932 + 20 8 -0.000036870 -0.001182327 0.000585086 + 21 7 0.000253814 0.001071670 0.000187132 + 22 1 -0.000012369 0.000008693 -0.000025860 + 23 1 0.000012465 -0.000005382 0.000014196 + 24 1 -0.000007636 0.000001249 -0.000014936 + 25 6 0.000045873 0.000107999 -0.000113777 + 26 6 -0.000009691 -0.000019603 0.000047521 + 27 6 0.000004520 0.000034090 0.000134794 + 28 6 -0.000184576 0.000013170 -0.000133525 + 29 6 0.000025792 0.000028636 -0.000017213 + 30 6 0.000025290 0.000009585 -0.000065644 + 31 1 0.000039211 -0.000021383 -0.000000443 + 32 1 0.000009776 -0.000018271 0.000012434 + 33 1 0.000016128 0.000044055 0.000057889 + 34 6 0.000041768 0.000042924 -0.000062115 + 35 1 0.000054000 -0.000044039 -0.000089779 + 36 1 -0.000116566 0.000010608 0.000020915 + 37 1 0.000070092 0.000003091 0.000074717 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001182327 RMS 0.000237919 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002444900 RMS 0.000325537 + Search for a saddle point. + Step number 46 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 10 11 12 13 + 14 15 16 18 19 + 20 21 22 23 24 + 25 26 27 28 30 + 31 32 33 34 35 + 36 37 38 39 40 + 42 43 44 45 46 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 + Eigenvalues --- -0.19383 0.00110 0.00187 0.00347 0.00424 + Eigenvalues --- 0.01051 0.01478 0.01635 0.01682 0.01802 + Eigenvalues --- 0.01873 0.01903 0.02093 0.02210 0.02265 + Eigenvalues --- 0.02375 0.02444 0.02671 0.02822 0.02864 + Eigenvalues --- 0.02889 0.03130 0.03555 0.03925 0.04058 + Eigenvalues --- 0.04175 0.04299 0.04375 0.04596 0.05141 + Eigenvalues --- 0.05401 0.05547 0.05604 0.05730 0.05917 + Eigenvalues --- 0.05966 0.06548 0.07085 0.07464 0.08880 + Eigenvalues --- 0.09290 0.10374 0.10530 0.10684 0.10803 + Eigenvalues --- 0.11269 0.11411 0.12022 0.12056 0.12317 + Eigenvalues --- 0.13343 0.14282 0.14580 0.14917 0.16000 + Eigenvalues --- 0.17110 0.17898 0.18518 0.18851 0.19041 + Eigenvalues --- 0.20534 0.21451 0.21687 0.22514 0.23265 + Eigenvalues --- 0.24278 0.24681 0.26878 0.27484 0.27506 + Eigenvalues --- 0.29778 0.30530 0.31641 0.32037 0.32482 + Eigenvalues --- 0.32615 0.32882 0.33069 0.33269 0.33367 + Eigenvalues --- 0.33543 0.33784 0.34132 0.34274 0.35207 + Eigenvalues --- 0.35405 0.35543 0.35576 0.35734 0.35778 + Eigenvalues --- 0.35821 0.36575 0.38901 0.41064 0.42298 + Eigenvalues --- 0.44477 0.45353 0.46522 0.50658 0.52419 + Eigenvalues --- 0.53613 0.60214 0.78573 1.13555 2.58198 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 R4 + 1 0.41684 0.34984 -0.32334 -0.25492 -0.21746 + R2 D11 A65 D17 A35 + 1 0.21312 -0.20274 -0.16733 0.16626 -0.16145 + RFO step: Lambda0=5.257255846D-06 Lambda=-2.68036453D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.02919229 RMS(Int)= 0.00076492 + Iteration 2 RMS(Cart)= 0.00662350 RMS(Int)= 0.00001441 + Iteration 3 RMS(Cart)= 0.00001601 RMS(Int)= 0.00001303 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001303 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04790 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6.618240 6.501529 5.610629 6.007180 + 24 H 5.864361 6.686733 7.049236 6.450241 7.301936 + 25 C 3.217394 3.544914 3.688415 3.356095 4.290528 + 26 C 4.964175 5.717006 6.045900 5.484614 6.364498 + 27 C 4.354682 4.706874 4.574257 3.870140 4.443357 + 28 C 2.992492 3.616794 4.218748 4.125255 5.308009 + 29 C 4.014405 4.812452 5.409916 5.137195 6.258010 + 30 C 5.105903 5.672719 5.690808 4.938523 5.551304 + 31 H 4.909898 5.075267 4.656775 3.822055 4.033625 + 32 H 2.554060 3.136094 4.032762 4.276579 5.588866 + 33 H 3.082203 2.129013 1.084826 2.048565 2.594549 + 34 C 2.212117 1.487750 2.505863 3.748058 4.950068 + 35 H 2.565469 2.126004 3.273104 4.412449 5.661915 + 36 H 2.584571 2.143269 3.168801 4.355822 5.573869 + 37 H 3.098402 2.138679 2.628142 3.953559 4.909785 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527120 0.000000 + 8 C 2.382073 1.521727 0.000000 + 9 H 3.340006 2.194965 1.088363 0.000000 + 10 H 2.189005 3.318711 3.226735 4.125397 0.000000 + 11 C 2.553617 3.225290 3.511707 4.056700 2.118615 + 12 H 1.085708 2.205764 3.361014 4.218299 2.723100 + 13 H 1.090827 2.159418 2.738759 3.801007 2.384274 + 14 H 2.200947 1.087355 2.176224 2.710905 4.191921 + 15 H 2.161075 1.092138 2.153243 2.414842 3.801283 + 16 H 2.824801 2.175822 1.093270 1.768684 3.572667 + 17 O 2.916167 3.870824 4.479869 5.111480 2.631082 + 18 O 3.549049 3.789050 3.781580 4.005072 3.046647 + 19 H 3.913974 3.708525 3.270903 3.181464 3.545359 + 20 O 5.137199 4.747228 3.658751 3.284379 4.465811 + 21 N 4.528638 4.013403 3.232333 2.810101 4.265953 + 22 H 7.335933 6.004812 5.178636 4.093915 7.993536 + 23 H 5.802806 4.570104 4.902474 4.230744 7.089603 + 24 H 7.151390 5.705903 5.510574 4.539261 8.326844 + 25 C 4.868489 3.930592 3.253672 2.456882 5.173766 + 26 C 6.358529 4.975238 4.670419 3.676661 7.373664 + 27 C 4.712132 3.676036 3.555229 2.875525 5.460621 + 28 C 5.800968 4.706175 3.774033 2.765390 6.128106 + 29 C 6.475215 5.168797 4.450786 3.368801 7.162634 + 30 C 5.532099 4.264555 4.272293 3.463699 6.606575 + 31 H 4.321695 3.544382 3.739050 3.348574 5.049491 + 32 H 6.242059 5.278563 4.108778 3.188893 6.265499 + 33 H 3.941165 4.358172 3.407666 3.877941 2.338264 + 34 C 6.025350 5.863586 4.436491 4.353639 4.940201 + 35 H 6.753497 6.434522 5.003243 4.698619 5.771503 + 36 H 6.499240 6.326912 4.857716 4.819997 5.490647 + 37 H 6.149083 6.237357 4.930614 5.006594 4.707705 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.614741 0.000000 + 13 H 3.443788 1.771419 0.000000 + 14 H 4.255879 2.707065 2.463782 0.000000 + 15 H 3.036997 2.467600 3.055074 1.768640 0.000000 + 16 H 4.359816 3.871863 2.749893 2.429173 3.052537 + 17 O 1.224512 2.518839 3.730370 4.771119 3.658983 + 18 O 1.273005 3.728729 4.477885 4.856621 3.379511 + 19 H 2.321546 4.374559 4.780854 4.746196 3.320637 + 20 O 4.072474 5.883874 5.734128 5.660611 4.647250 + 21 N 3.390469 5.148085 5.299834 4.949055 3.686759 + 22 H 7.439825 8.056976 7.871143 6.215003 5.732053 + 23 H 5.714815 5.956402 6.688317 4.778936 3.652383 + 24 H 7.371794 7.596676 7.831398 5.735780 5.131150 + 25 C 4.223657 5.470853 5.657692 4.662576 3.454112 + 26 C 6.409518 6.848420 7.077484 5.173761 4.391556 + 27 C 4.151302 5.085049 5.628391 4.308968 2.876804 + 28 C 5.486348 6.524939 6.440027 5.250066 4.401270 + 29 C 6.453412 7.137879 7.101602 5.475663 4.791130 + 30 C 5.374703 5.864691 6.383984 4.594047 3.460826 + 31 H 3.438742 4.502164 5.340016 4.283937 2.602769 + 32 H 5.881537 7.060371 6.775703 5.855907 5.137386 + 33 H 3.302847 4.744430 4.144649 5.280548 4.758082 + 34 C 5.674367 6.991494 6.143113 6.592248 6.250309 + 35 H 6.199091 7.691272 6.983955 7.170424 6.680353 + 36 H 6.488001 7.519380 6.450414 6.929379 6.846182 + 37 H 5.517085 7.042867 6.264509 7.053416 6.613417 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.261530 0.000000 + 18 O 4.741895 2.223140 0.000000 + 19 H 4.239543 3.455414 1.341356 0.000000 + 20 O 4.298085 5.270473 3.261520 2.053524 0.000000 + 21 N 4.112664 4.563860 2.495301 1.154005 1.241151 + 22 H 5.548652 8.535160 6.799992 5.570852 4.798022 + 23 H 5.772254 6.361297 5.256184 4.707464 5.625452 + 24 H 6.084501 8.244879 6.839431 5.899724 5.980391 + 25 C 4.136099 5.331061 3.443102 2.229689 2.283322 + 26 C 5.332067 7.338653 5.827683 4.839802 4.917710 + 27 C 4.549058 5.060904 3.481417 2.662352 3.524158 + 28 C 4.391961 6.631333 4.760917 3.480554 2.742048 + 29 C 4.991417 7.522938 5.801618 4.615226 4.124428 + 30 C 5.133263 6.195338 4.815978 4.039109 4.676999 + 31 H 4.813581 4.202821 2.796254 2.373501 3.827275 + 32 H 4.558874 7.080328 5.145035 3.812906 2.458866 + 33 H 3.665515 4.283569 3.353747 3.096693 2.854571 + 34 C 4.406148 6.804380 5.331493 4.437210 2.768510 + 35 H 5.087727 7.369024 5.649545 4.603381 2.648653 + 36 H 4.580883 7.588395 6.273581 5.407006 3.787119 + 37 H 4.965681 6.563137 5.201654 4.509028 3.058261 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570009 0.000000 + 23 H 4.523205 4.284285 0.000000 + 24 H 5.244257 2.469930 2.474400 0.000000 + 25 C 1.399808 3.376257 3.379188 3.845558 0.000000 + 26 C 4.162706 2.145881 2.149248 1.081646 2.763912 + 27 C 2.388286 3.867289 2.136966 3.383835 1.395802 + 28 C 2.437435 2.138390 3.873544 3.387461 1.394139 + 29 C 3.688319 1.081776 3.391755 2.145419 2.394055 + 30 C 3.656697 3.390993 1.081648 2.146972 2.397166 + 31 H 2.588692 4.950124 2.483380 4.290632 2.146123 + 32 H 2.673892 2.483248 4.954237 4.290369 2.146421 + 33 H 3.308153 7.023847 7.293662 8.004043 4.452234 + 34 C 3.864854 6.032236 7.889565 7.770228 4.640888 + 35 H 3.839662 5.594388 7.813432 7.508402 4.498970 + 36 H 4.823508 6.419833 8.586268 8.274201 5.457768 + 37 H 4.158590 6.957101 8.458357 8.578135 5.177255 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405435 0.000000 + 28 C 2.409653 2.429926 0.000000 + 29 C 1.390208 2.785530 1.386057 0.000000 + 30 C 1.392022 1.383302 2.791906 2.411445 0.000000 + 31 H 3.396155 1.083042 3.403014 3.868354 2.155627 + 32 H 3.396999 3.403575 1.080911 2.156276 3.872611 + 33 H 6.973650 5.303855 5.092382 6.351142 6.521340 + 34 C 6.816717 5.925845 4.521486 5.741298 6.894232 + 35 H 6.574827 5.868352 4.189572 5.395484 6.772693 + 36 H 7.389238 6.724882 5.175422 6.265734 7.587672 + 37 H 7.579001 6.405562 5.281094 6.577560 7.503766 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284813 0.000000 + 33 H 5.229578 4.855367 0.000000 + 34 C 6.314848 3.753448 2.726561 0.000000 + 35 H 6.358523 3.273843 3.543661 1.092454 0.000000 + 36 H 7.173107 4.362865 3.425087 1.092111 1.758458 + 37 H 6.636983 4.579492 2.390486 1.089576 1.768579 + 36 37 + 36 H 0.000000 + 37 H 1.770855 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.674809 2.219529 1.196110 + 2 6 0 0.132618 2.591410 0.576063 + 3 6 0 1.236601 1.800143 0.375932 + 4 7 0 1.287963 0.505489 0.680287 + 5 6 0 2.459805 -0.322826 0.360259 + 6 6 0 2.482322 -1.352053 1.491456 + 7 6 0 0.998157 -1.538705 1.798887 + 8 6 0 0.458712 -0.117622 1.726949 + 9 1 0 -0.601247 -0.068621 1.484836 + 10 1 0 3.349161 0.307320 0.357079 + 11 6 0 2.436269 -1.000539 -1.037433 + 12 1 0 2.989617 -2.261779 1.185168 + 13 1 0 2.994398 -0.936199 2.360218 + 14 1 0 0.808261 -1.997386 2.766302 + 15 1 0 0.529535 -2.152579 1.026671 + 16 1 0 0.622893 0.422508 2.663189 + 17 8 0 3.362774 -1.770495 -1.256951 + 18 8 0 1.513236 -0.693682 -1.858644 + 19 1 0 0.377423 -0.054067 -1.542325 + 20 8 0 -0.559871 1.749548 -1.250067 + 21 7 0 -0.591109 0.508883 -1.265264 + 22 1 0 -4.627754 0.344328 0.870947 + 23 1 0 -2.707417 -3.338510 -0.179819 + 24 1 0 -4.598721 -2.125389 0.856502 + 25 6 0 -1.690523 -0.160784 -0.715449 + 26 6 0 -3.780366 -1.573503 0.414149 + 27 6 0 -1.666425 -1.556262 -0.733490 + 28 6 0 -2.754330 0.534569 -0.142365 + 29 6 0 -3.796336 -0.183416 0.423209 + 30 6 0 -2.716743 -2.256963 -0.168358 + 31 1 0 -0.829012 -2.067807 -1.191791 + 32 1 0 -2.756904 1.615413 -0.154130 + 33 1 0 2.065566 2.176467 -0.214019 + 34 6 0 0.101039 4.025426 0.181094 + 35 1 0 -0.811392 4.238727 -0.380536 + 36 1 0 0.103013 4.680245 1.055117 + 37 1 0 0.955514 4.280974 -0.444801 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4913725 0.3377709 0.2643992 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.9003729378 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.8976725845 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.8903950683 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45900 LenP2D= 93783. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.12D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999973 0.003666 -0.001310 -0.006308 Ang= 0.85 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20031168. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 356. + Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1271 466. + Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 356. + Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2560 2559. + Error on total polarization charges = 0.04377 + SCF Done: E(RM062X) = -879.405123314 A.U. after 11 cycles + NFock= 11 Conv=0.63D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45900 LenP2D= 93783. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000078589 0.000039006 0.000084426 + 2 6 -0.000224025 0.000078370 0.000080957 + 3 6 0.000583619 -0.000352342 0.000226771 + 4 7 -0.000065944 0.000374814 -0.000117977 + 5 6 0.000160435 -0.000084677 0.000092179 + 6 6 -0.000052738 0.000044640 0.000046457 + 7 6 0.000011152 0.000020562 -0.000064758 + 8 6 -0.000042086 -0.000023538 0.000157483 + 9 1 0.000050514 0.000014936 0.000064900 + 10 1 0.000000964 -0.000009334 0.000035587 + 11 6 0.000057172 0.000275888 -0.000147770 + 12 1 -0.000031226 0.000005765 -0.000023582 + 13 1 0.000015470 -0.000032064 0.000007742 + 14 1 0.000001446 0.000018752 0.000010694 + 15 1 -0.000029744 -0.000013779 -0.000035050 + 16 1 0.000027346 -0.000013388 -0.000015648 + 17 8 -0.000017528 -0.000022671 0.000002946 + 18 8 -0.000118847 -0.000285664 0.000013437 + 19 1 0.000112350 -0.000008136 -0.000005237 + 20 8 -0.000242993 0.000629734 -0.000283903 + 21 7 -0.000186017 -0.000608411 0.000077659 + 22 1 -0.000003060 0.000003664 0.000004658 + 23 1 -0.000007932 -0.000009710 -0.000003443 + 24 1 0.000000706 0.000002519 0.000001872 + 25 6 -0.000050347 0.000121664 -0.000238037 + 26 6 -0.000033868 0.000013992 0.000029205 + 27 6 -0.000001876 0.000018305 0.000030678 + 28 6 0.000039237 -0.000075299 -0.000016578 + 29 6 -0.000018941 -0.000033172 0.000013819 + 30 6 0.000018105 0.000023653 -0.000015287 + 31 1 -0.000002843 -0.000004906 0.000002274 + 32 1 -0.000030699 0.000001511 -0.000017275 + 33 1 -0.000022152 0.000006402 -0.000013973 + 34 6 0.000026379 -0.000069887 -0.000072818 + 35 1 -0.000002424 -0.000023396 0.000001572 + 36 1 -0.000025785 -0.000027095 0.000049273 + 37 1 0.000027592 0.000003291 0.000036745 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000629734 RMS 0.000137973 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003356240 RMS 0.000402880 + Search for a saddle point. + Step number 47 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 + Eigenvalues --- -0.19379 0.00110 0.00187 0.00347 0.00424 + Eigenvalues --- 0.01051 0.01478 0.01635 0.01682 0.01802 + Eigenvalues --- 0.01873 0.01902 0.02092 0.02210 0.02265 + Eigenvalues --- 0.02375 0.02444 0.02671 0.02821 0.02864 + Eigenvalues --- 0.02889 0.03129 0.03555 0.03925 0.04058 + Eigenvalues --- 0.04175 0.04299 0.04375 0.04596 0.05141 + Eigenvalues --- 0.05402 0.05547 0.05604 0.05731 0.05917 + Eigenvalues --- 0.05966 0.06548 0.07085 0.07464 0.08880 + Eigenvalues --- 0.09291 0.10374 0.10530 0.10683 0.10801 + Eigenvalues --- 0.11269 0.11410 0.12022 0.12056 0.12317 + Eigenvalues --- 0.13341 0.14282 0.14580 0.14918 0.15996 + Eigenvalues --- 0.17095 0.17895 0.18488 0.18851 0.19041 + Eigenvalues --- 0.20532 0.21445 0.21687 0.22502 0.23267 + Eigenvalues --- 0.24280 0.24676 0.26877 0.27487 0.27507 + Eigenvalues --- 0.29780 0.30532 0.31639 0.32035 0.32482 + Eigenvalues --- 0.32615 0.32882 0.33068 0.33268 0.33367 + Eigenvalues --- 0.33542 0.33784 0.34133 0.34274 0.35207 + Eigenvalues --- 0.35405 0.35543 0.35576 0.35734 0.35778 + Eigenvalues --- 0.35821 0.36574 0.38896 0.41064 0.42297 + Eigenvalues --- 0.44479 0.45353 0.46523 0.50658 0.52419 + Eigenvalues --- 0.53612 0.60212 0.78573 1.13591 2.58272 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 R4 + 1 0.41686 0.34983 -0.32334 -0.25642 -0.21747 + R2 D11 D17 A65 A35 + 1 0.21312 -0.20229 0.16677 -0.16664 -0.16100 + RFO step: Lambda0=9.649994322D-06 Lambda=-3.37909416D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00755423 RMS(Int)= 0.00006410 + Iteration 2 RMS(Cart)= 0.00067059 RMS(Int)= 0.00000097 + Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000097 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04815 -0.00001 0.00000 -0.00005 -0.00005 2.04809 + R2 2.59446 0.00013 0.00000 0.00093 0.00093 2.59539 + R3 2.81144 -0.00011 0.00000 -0.00018 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3.551112 3.698584 3.368947 4.302464 + 26 C 4.971746 5.723550 6.056430 5.498711 6.379350 + 27 C 4.357791 4.710457 4.581856 3.880394 4.454566 + 28 C 3.005183 3.626514 4.231454 4.140673 5.321971 + 29 C 4.025821 4.821325 5.422210 5.152890 6.273302 + 30 C 5.110053 5.676970 5.699125 4.949956 5.564113 + 31 H 4.910066 5.076577 4.661526 3.828180 4.041436 + 32 H 2.571722 3.148943 4.046939 4.292361 5.602577 + 33 H 3.082473 2.129381 1.084837 2.048438 2.594354 + 34 C 2.211969 1.487657 2.506041 3.747700 4.949826 + 35 H 2.566603 2.125876 3.272831 4.411821 5.660749 + 36 H 2.582614 2.142908 3.169491 4.355637 5.574613 + 37 H 3.098413 2.138774 2.628148 3.953249 4.909483 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527136 0.000000 + 8 C 2.382216 1.521641 0.000000 + 9 H 3.340032 2.194801 1.088338 0.000000 + 10 H 2.189114 3.318783 3.226279 4.125322 0.000000 + 11 C 2.552482 3.225974 3.512944 4.058667 2.119763 + 12 H 1.085737 2.205671 3.360967 4.218000 2.724024 + 13 H 1.090823 2.159347 2.739651 3.801742 2.383913 + 14 H 2.200478 1.087368 2.175930 2.710897 4.190978 + 15 H 2.161544 1.092136 2.153168 2.414403 3.803062 + 16 H 2.825272 2.176044 1.093257 1.768584 3.571196 + 17 O 2.922108 3.882967 4.486871 5.120670 2.623018 + 18 O 3.539121 3.773738 3.774168 3.996036 3.057867 + 19 H 3.913292 3.703318 3.269434 3.177167 3.555912 + 20 O 5.141191 4.748999 3.663914 3.286841 4.474467 + 21 N 4.532473 4.014493 3.237335 2.812546 4.276426 + 22 H 7.353099 6.022408 5.198443 4.113401 8.009568 + 23 H 5.810206 4.576426 4.910005 4.237997 7.101305 + 24 H 7.165967 5.720913 5.526062 4.554538 8.341744 + 25 C 4.877400 3.937971 3.265092 2.467347 5.186810 + 26 C 6.372253 4.989257 4.685805 3.692186 7.388371 + 27 C 4.718715 3.680783 3.562914 2.882356 5.472590 + 28 C 5.814263 4.718966 3.790970 2.782393 6.142819 + 29 C 6.490522 5.184411 4.469062 3.387440 7.178061 + 30 C 5.541657 4.273447 4.282743 3.473904 6.619491 + 31 H 4.322639 3.542243 3.740646 3.349328 5.058869 + 32 H 6.256124 5.291771 4.126365 3.205254 6.280456 + 33 H 3.942886 4.358491 3.407972 3.876831 2.340442 + 34 C 6.026877 5.863069 4.436307 4.350835 4.941832 + 35 H 6.753747 6.433117 5.003133 4.696175 5.772390 + 36 H 6.502275 6.327055 4.857271 4.816076 5.493217 + 37 H 6.150502 6.236996 4.930394 5.004415 4.709349 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.612505 0.000000 + 13 H 3.442644 1.771192 0.000000 + 14 H 4.256297 2.706912 2.462434 0.000000 + 15 H 3.039431 2.467714 3.055207 1.768784 0.000000 + 16 H 4.360494 3.872373 2.751275 2.428946 3.052577 + 17 O 1.224707 2.527661 3.731717 4.783979 3.677023 + 18 O 1.272608 3.714794 4.472404 4.840352 3.359219 + 19 H 2.327269 4.371688 4.782979 4.740372 3.311958 + 20 O 4.074614 5.885393 5.741942 5.662755 4.645404 + 21 N 3.396219 5.149358 5.306510 4.949776 3.684302 + 22 H 7.452674 8.071814 7.891493 6.234960 5.745151 + 23 H 5.728908 5.962718 6.694832 4.783487 3.658915 + 24 H 7.386660 7.609848 7.846858 5.751944 5.144177 + 25 C 4.234109 5.477119 5.668634 4.669277 3.458025 + 26 C 6.423776 6.860349 7.092263 5.188336 4.403361 + 27 C 4.163805 5.089586 5.635462 4.312039 2.879760 + 28 C 5.497255 6.535435 6.456304 5.263466 4.409653 + 29 C 6.466320 7.150805 7.119376 5.492587 4.802859 + 30 C 5.388671 5.872655 6.393555 4.601800 3.468847 + 31 H 3.450132 4.501196 5.341101 4.279709 2.598737 + 32 H 5.890923 7.071453 6.793885 5.870356 5.145401 + 33 H 3.300952 4.745539 4.149441 5.281113 4.757543 + 34 C 5.672438 6.992116 6.148712 6.592474 6.247561 + 35 H 6.195712 7.690072 6.988496 7.170073 6.676168 + 36 H 6.487109 7.521937 6.457896 6.930228 6.843882 + 37 H 5.515462 7.043601 6.269529 7.053497 6.611533 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.265934 0.000000 + 18 O 4.737334 2.222898 0.000000 + 19 H 4.239977 3.462386 1.343796 0.000000 + 20 O 4.306028 5.270623 3.266953 2.053860 0.000000 + 21 N 4.119285 4.571264 2.496371 1.152601 1.241700 + 22 H 5.571539 8.556873 6.796747 5.568625 4.798690 + 23 H 5.778571 6.392512 5.244926 4.704254 5.625951 + 24 H 6.100473 8.274135 6.831645 5.896886 5.981157 + 25 C 4.147986 5.347861 3.439613 2.227063 2.283788 + 26 C 5.347775 7.365741 5.820567 4.837005 4.918474 + 27 C 4.556160 5.084771 3.472898 2.659201 3.524673 + 28 C 4.410837 6.648288 4.759057 3.478542 2.742792 + 29 C 5.011512 7.545145 5.797476 4.612813 4.125175 + 30 C 5.142932 6.223569 4.806667 4.035970 4.677559 + 31 H 4.814731 4.227008 2.784935 2.370400 3.827596 + 32 H 4.580092 7.092954 5.146288 3.811901 2.459853 + 33 H 3.667239 4.272450 3.367866 3.105379 2.861893 + 34 C 4.408801 6.796158 5.340709 4.440040 2.772727 + 35 H 5.090990 7.360227 5.655823 4.603037 2.648789 + 36 H 4.583352 7.581470 6.282734 5.409556 3.790808 + 37 H 4.967396 6.552131 5.216366 4.515949 3.064762 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569944 0.000000 + 23 H 4.522961 4.284273 0.000000 + 24 H 5.244222 2.469988 2.474472 0.000000 + 25 C 1.399541 3.376302 3.379316 3.845814 0.000000 + 26 C 4.162676 2.145869 2.149269 1.081644 2.764171 + 27 C 2.388095 3.867215 2.136913 3.383886 1.395921 + 28 C 2.437417 2.138353 3.873489 3.387531 1.394140 + 29 C 3.688274 1.081779 3.391684 2.145437 2.394162 + 30 C 3.656496 3.390928 1.081667 2.147028 2.397309 + 31 H 2.588438 4.950021 2.483301 4.290656 2.146133 + 32 H 2.674207 2.482968 4.954184 4.290298 2.146486 + 33 H 3.316487 7.034815 7.301228 8.013822 4.461561 + 34 C 3.868238 6.037525 7.891159 7.773491 4.644427 + 35 H 3.839648 5.596112 7.812812 7.508898 4.499077 + 36 H 4.826267 6.423954 8.586149 8.275713 5.460259 + 37 H 4.164873 6.962980 8.462686 8.583174 5.183106 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405484 0.000000 + 28 C 2.409710 2.429860 0.000000 + 29 C 1.390180 2.785452 1.386083 0.000000 + 30 C 1.392041 1.383270 2.791832 2.411339 0.000000 + 31 H 3.396173 1.083014 3.402917 3.868249 2.155587 + 32 H 3.396950 3.403610 1.080911 2.156164 3.872538 + 33 H 6.983438 5.311867 5.103066 6.361771 6.529800 + 34 C 6.820109 5.928050 4.526769 5.745989 6.896513 + 35 H 6.575293 5.867908 4.190927 5.396706 6.772398 + 36 H 7.391012 6.725804 5.179588 6.269098 7.588368 + 37 H 7.584271 6.410566 5.287591 6.583453 7.508565 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284853 0.000000 + 33 H 5.235783 4.866792 0.000000 + 34 C 6.316048 3.760901 2.726664 0.000000 + 35 H 6.357547 3.276680 3.542633 1.092465 0.000000 + 36 H 7.173158 4.369484 3.426584 1.092150 1.758459 + 37 H 6.641397 4.587105 2.390361 1.089559 1.768722 + 36 37 + 36 H 0.000000 + 37 H 1.770922 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.665751 2.220587 1.199219 + 2 6 0 0.139831 2.590978 0.575938 + 3 6 0 1.243958 1.799222 0.375145 + 4 7 0 1.295432 0.505444 0.681351 + 5 6 0 2.465669 -0.324152 0.358513 + 6 6 0 2.486882 -1.356404 1.487352 + 7 6 0 1.002915 -1.539227 1.798096 + 8 6 0 0.467116 -0.116694 1.729466 + 9 1 0 -0.593238 -0.064633 1.489843 + 10 1 0 3.356140 0.304193 0.356412 + 11 6 0 2.439390 -1.000992 -1.039818 + 12 1 0 2.990502 -2.267139 1.177913 + 13 1 0 3.002403 -0.944615 2.356009 + 14 1 0 0.814771 -1.998163 2.765748 + 15 1 0 0.530165 -2.150973 1.026712 + 16 1 0 0.634759 0.422044 2.665878 + 17 8 0 3.376630 -1.755834 -1.267193 + 18 8 0 1.501178 -0.714904 -1.850647 + 19 1 0 0.369215 -0.061664 -1.538039 + 20 8 0 -0.561884 1.746646 -1.252713 + 21 7 0 -0.596145 0.505473 -1.264315 + 22 1 0 -4.637131 0.354922 0.864570 + 23 1 0 -2.719501 -3.334556 -0.167633 + 24 1 0 -4.611198 -2.114926 0.860472 + 25 6 0 -1.697626 -0.160203 -0.714470 + 26 6 0 -3.791391 -1.565866 0.417299 + 27 6 0 -1.675379 -1.555893 -0.726706 + 28 6 0 -2.761610 0.538644 -0.145984 + 29 6 0 -3.805570 -0.175762 0.420581 + 30 6 0 -2.727562 -2.252941 -0.160604 + 31 1 0 -0.837789 -2.070326 -1.181371 + 32 1 0 -2.763119 1.619433 -0.162183 + 33 1 0 2.071589 2.174612 -0.217291 + 34 6 0 0.108053 4.024448 0.179356 + 35 1 0 -0.804210 4.236794 -0.382929 + 36 1 0 0.109060 4.679891 1.052961 + 37 1 0 0.962858 4.279887 -0.446103 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4919919 0.3363143 0.2636241 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.8330305032 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.8303308064 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.8230478548 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45889 LenP2D= 93739. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.14D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000384 -0.000612 0.000570 Ang= 0.11 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20062188. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.33D-14 for 2577. + Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1959 707. + Iteration 1 A^-1*A deviation from unit magnitude is 1.35D-14 for 2577. + Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1923 235. + Error on total polarization charges = 0.04373 + SCF Done: E(RM062X) = -879.405132057 A.U. after 11 cycles + NFock= 11 Conv=0.49D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45889 LenP2D= 93739. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000030054 -0.000016442 -0.000011268 + 2 6 0.000181817 -0.000082627 -0.000026148 + 3 6 -0.000371376 0.000226363 -0.000152935 + 4 7 -0.000005286 -0.000241885 0.000001159 + 5 6 -0.000009767 0.000036703 -0.000040515 + 6 6 -0.000035031 0.000014622 0.000015880 + 7 6 -0.000000215 -0.000006151 0.000013916 + 8 6 -0.000033115 0.000024517 -0.000083946 + 9 1 -0.000061206 0.000010110 -0.000011656 + 10 1 0.000021358 -0.000014523 0.000026492 + 11 6 0.000087895 -0.000015548 0.000107857 + 12 1 -0.000015687 -0.000010148 -0.000004033 + 13 1 0.000012363 -0.000018224 -0.000007858 + 14 1 -0.000024996 -0.000010558 -0.000005615 + 15 1 0.000000874 0.000002745 -0.000028099 + 16 1 0.000039164 -0.000005045 -0.000002690 + 17 8 -0.000014773 0.000009550 -0.000016653 + 18 8 -0.000103232 0.000065245 -0.000103201 + 19 1 0.000187723 -0.000159796 0.000030677 + 20 8 0.000040081 -0.000497101 0.000129687 + 21 7 0.000021424 0.000623193 0.000060980 + 22 1 0.000005265 0.000002876 0.000003461 + 23 1 -0.000005783 0.000004545 -0.000006098 + 24 1 0.000001300 0.000003624 0.000002495 + 25 6 0.000017360 -0.000011069 0.000082780 + 26 6 0.000014441 -0.000006185 -0.000021091 + 27 6 0.000038843 0.000010987 0.000015151 + 28 6 0.000023564 0.000017186 0.000047695 + 29 6 0.000010971 0.000033868 -0.000012243 + 30 6 -0.000004337 -0.000009670 -0.000002289 + 31 1 0.000002047 -0.000002339 -0.000003099 + 32 1 0.000009339 0.000005346 -0.000001803 + 33 1 0.000004370 -0.000002197 -0.000001120 + 34 6 -0.000023093 -0.000018137 -0.000008084 + 35 1 0.000013731 0.000018543 -0.000016073 + 36 1 -0.000014178 0.000012036 0.000009778 + 37 1 0.000018199 0.000005584 0.000018509 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000623193 RMS 0.000100419 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002405347 RMS 0.000267900 + Search for a saddle point. + Step number 48 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 12 13 14 15 + 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.19344 0.00055 0.00151 0.00272 0.00424 + Eigenvalues --- 0.01058 0.01463 0.01573 0.01665 0.01790 + Eigenvalues --- 0.01873 0.01906 0.02088 0.02195 0.02262 + Eigenvalues --- 0.02375 0.02443 0.02669 0.02837 0.02865 + Eigenvalues --- 0.02889 0.03144 0.03561 0.03922 0.04036 + Eigenvalues --- 0.04146 0.04306 0.04403 0.04583 0.05117 + Eigenvalues --- 0.05397 0.05546 0.05604 0.05729 0.05915 + Eigenvalues --- 0.05966 0.06511 0.07081 0.07466 0.08878 + Eigenvalues --- 0.09294 0.10372 0.10543 0.10683 0.10804 + Eigenvalues --- 0.11268 0.11417 0.12022 0.12055 0.12317 + Eigenvalues --- 0.13346 0.14285 0.14582 0.14922 0.15990 + Eigenvalues --- 0.17095 0.17896 0.18484 0.18849 0.19041 + Eigenvalues --- 0.20539 0.21445 0.21697 0.22502 0.23268 + Eigenvalues --- 0.24287 0.24683 0.26874 0.27487 0.27513 + Eigenvalues --- 0.29777 0.30521 0.31629 0.32033 0.32484 + Eigenvalues --- 0.32615 0.32878 0.33068 0.33262 0.33366 + Eigenvalues --- 0.33543 0.33785 0.34132 0.34274 0.35204 + Eigenvalues --- 0.35405 0.35543 0.35576 0.35734 0.35778 + Eigenvalues --- 0.35821 0.36575 0.38856 0.41063 0.42275 + Eigenvalues --- 0.44480 0.45351 0.46526 0.50658 0.52429 + Eigenvalues --- 0.53607 0.60226 0.78572 1.13804 2.57636 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 R4 + 1 0.40957 0.35168 -0.31941 -0.26094 -0.21884 + R2 D11 D17 A65 A35 + 1 0.21451 -0.20563 0.17127 -0.17024 -0.16076 + RFO step: Lambda0=1.794281361D-06 Lambda=-1.60804220D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01238474 RMS(Int)= 0.00007514 + Iteration 2 RMS(Cart)= 0.00035770 RMS(Int)= 0.00000242 + Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000242 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04809 0.00002 0.00000 0.00002 0.00002 2.04811 + R2 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5.624496 6.030513 + 24 H 5.860084 6.684067 7.056427 6.465563 7.324814 + 25 C 3.214340 3.543243 3.694114 3.365735 4.302683 + 26 C 4.960004 5.714510 6.052942 5.499242 6.385686 + 27 C 4.350163 4.705713 4.581728 3.881653 4.461102 + 28 C 2.990726 3.614011 4.223330 4.136038 5.320700 + 29 C 4.011627 4.809387 5.415391 5.150442 6.275331 + 30 C 5.101009 5.670991 5.698634 4.952325 5.572843 + 31 H 4.905529 5.075154 4.664740 3.831627 4.050550 + 32 H 2.555618 3.133435 4.035686 4.285352 5.597745 + 33 H 3.082250 2.129064 1.084858 2.048344 2.593236 + 34 C 2.211692 1.487661 2.505941 3.747913 4.949176 + 35 H 2.570824 2.125974 3.269719 4.409827 5.656121 + 36 H 2.577665 2.142726 3.173199 4.358530 5.578823 + 37 H 3.098344 2.138941 2.627371 3.953016 4.907811 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527063 0.000000 + 8 C 2.380979 1.521484 0.000000 + 9 H 3.340799 2.195209 1.088308 0.000000 + 10 H 2.188651 3.317782 3.223588 4.125831 0.000000 + 11 C 2.551405 3.227347 3.516444 4.069250 2.119010 + 12 H 1.085829 2.206138 3.360746 4.220810 2.724780 + 13 H 1.090806 2.159144 2.736441 3.798826 2.382087 + 14 H 2.201226 1.087361 2.176472 2.708652 4.191193 + 15 H 2.160968 1.092094 2.152552 2.416898 3.800334 + 16 H 2.818790 2.175310 1.093342 1.768947 3.561112 + 17 O 2.932201 3.900418 4.497866 5.140147 2.611807 + 18 O 3.529081 3.758576 3.770022 3.997765 3.067681 + 19 H 3.896313 3.681138 3.261194 3.175935 3.557445 + 20 O 5.132199 4.736136 3.659513 3.283807 4.473857 + 21 N 4.521576 3.997482 3.230825 2.809650 4.279074 + 22 H 7.350298 6.017969 5.195833 4.110478 8.009004 + 23 H 5.809685 4.567746 4.908063 4.239661 7.113850 + 24 H 7.166154 5.717293 5.524765 4.554661 8.348072 + 25 C 4.868927 3.922530 3.258306 2.463330 5.190240 + 26 C 6.370552 4.982806 4.683341 3.691502 7.394176 + 27 C 4.712671 3.665196 3.557708 2.881325 5.481883 + 28 C 5.807724 4.708480 3.785667 2.777686 6.142544 + 29 C 6.486952 5.177560 4.465672 3.384602 7.179528 + 30 C 5.539206 4.263346 4.279669 3.474161 6.629021 + 31 H 4.316083 3.524229 3.735883 3.349678 5.072358 + 32 H 6.248755 5.282154 4.121138 3.199793 6.276449 + 33 H 3.945923 4.358164 3.408358 3.875206 2.344778 + 34 C 6.030403 5.863368 4.438259 4.346347 4.944447 + 35 H 6.753665 6.431133 5.006018 4.694292 5.771266 + 36 H 6.511582 6.330901 4.859610 4.807512 5.501224 + 37 H 6.152232 6.236280 4.930985 5.001680 4.710533 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.611567 0.000000 + 13 H 3.440613 1.770904 0.000000 + 14 H 4.256975 2.706642 2.464529 0.000000 + 15 H 3.039101 2.469159 3.055029 1.768822 0.000000 + 16 H 4.358694 3.866541 2.741195 2.431517 3.052873 + 17 O 1.224493 2.543493 3.735667 4.802038 3.698920 + 18 O 1.273171 3.702100 4.465938 4.823325 3.334624 + 19 H 2.320616 4.352166 4.769838 4.717030 3.279096 + 20 O 4.066057 5.874580 5.736744 5.650945 4.622800 + 21 N 3.395121 5.137195 5.298244 4.931376 3.657807 + 22 H 7.463763 8.071395 7.885202 6.226218 5.742789 + 23 H 5.757534 5.965356 6.688861 4.759661 3.656190 + 24 H 7.408728 7.613646 7.841349 5.738055 5.147321 + 25 C 4.243158 5.469176 5.659745 4.649078 3.437339 + 26 C 6.443689 6.861566 7.085851 5.172097 4.401404 + 27 C 4.183993 5.084722 5.627258 4.286812 2.860729 + 28 C 5.504134 6.530021 6.448412 5.249336 4.396813 + 29 C 6.479097 7.149437 7.112483 5.479873 4.797592 + 30 C 5.412510 5.872774 6.386666 4.579244 3.462072 + 31 H 3.474630 4.494842 5.333261 4.251429 2.573602 + 32 H 5.891432 7.064646 6.786287 5.859837 5.131980 + 33 H 3.291647 4.747249 4.157538 5.284897 4.748574 + 34 C 5.665385 6.994115 6.157854 6.597839 6.237960 + 35 H 6.182942 7.687291 6.994978 7.173619 6.662756 + 36 H 6.484471 7.530352 6.473933 6.939873 6.837513 + 37 H 5.508432 7.044209 6.275496 7.057073 6.602346 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.268179 0.000000 + 18 O 4.733322 2.222769 0.000000 + 19 H 4.235490 3.456537 1.336661 0.000000 + 20 O 4.309510 5.258842 3.261872 2.057443 0.000000 + 21 N 4.118641 4.571719 2.493686 1.157069 1.241705 + 22 H 5.573153 8.579480 6.799166 5.573630 4.797289 + 23 H 5.774645 6.444213 5.254988 4.708093 5.625404 + 24 H 6.099402 8.315565 6.838577 5.901687 5.980100 + 25 C 4.145741 5.364694 3.441678 2.232121 2.282838 + 26 C 5.346368 7.402623 5.826765 4.841874 4.917443 + 27 C 4.552179 5.119127 3.480075 2.663571 3.524069 + 28 C 4.411039 6.662796 4.759933 3.483499 2.741403 + 29 C 5.011753 7.570005 5.800679 4.617841 4.123853 + 30 C 5.139623 6.266121 4.814816 4.040382 4.676862 + 31 H 4.810015 4.266929 2.794678 2.373373 3.827366 + 32 H 4.582159 7.097334 5.144489 3.816388 2.458219 + 33 H 3.670313 4.252024 3.370780 3.107236 2.856713 + 34 C 4.420657 6.780663 5.341065 4.444415 2.771048 + 35 H 5.106794 7.339436 5.648280 4.602458 2.643273 + 36 H 4.596428 7.571587 6.285385 5.413048 3.786485 + 37 H 4.973551 6.532174 5.223203 4.527834 3.071525 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570466 0.000000 + 23 H 4.523266 4.284227 0.000000 + 24 H 5.244701 2.469952 2.474462 0.000000 + 25 C 1.399830 3.376406 3.379440 3.845973 0.000000 + 26 C 4.163146 2.145846 2.149246 1.081648 2.764325 + 27 C 2.388249 3.867048 2.137030 3.383856 1.395823 + 28 C 2.437883 2.138397 3.873488 3.387565 1.394172 + 29 C 3.688757 1.081784 3.391670 2.145462 2.394256 + 30 C 3.656861 3.390872 1.081678 2.147011 2.397443 + 31 H 2.588318 4.949845 2.483357 4.290600 2.145944 + 32 H 2.674602 2.483044 4.954186 4.290340 2.146463 + 33 H 3.315419 7.027243 7.305946 8.012535 4.459522 + 34 C 3.867145 6.021008 7.886188 7.762104 4.637910 + 35 H 3.834563 5.584492 7.805671 7.499280 4.491116 + 36 H 4.822102 6.393780 8.574085 8.253163 5.447490 + 37 H 4.172396 6.953851 8.466484 8.579727 5.185436 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405413 0.000000 + 28 C 2.409740 2.429654 0.000000 + 29 C 1.390198 2.785280 1.386088 0.000000 + 30 C 1.392005 1.383314 2.791820 2.411305 0.000000 + 31 H 3.396074 1.083007 3.402696 3.868069 2.155560 + 32 H 3.396989 3.403406 1.080921 2.156182 3.872532 + 33 H 6.982016 5.314786 5.096489 6.356384 6.532107 + 34 C 6.809543 5.923988 4.514106 5.732317 6.890054 + 35 H 6.565883 5.861032 4.180267 5.385954 6.764605 + 36 H 7.370217 6.716024 5.157280 6.243905 7.574227 + 37 H 7.581932 6.415461 5.283455 6.577816 7.510802 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284621 0.000000 + 33 H 5.242668 4.856247 0.000000 + 34 C 6.315795 3.744578 2.726279 0.000000 + 35 H 6.352387 3.264050 3.536623 1.092557 0.000000 + 36 H 7.169274 4.342632 3.432846 1.092108 1.758496 + 37 H 6.650282 4.579299 2.388982 1.089549 1.768695 + 36 37 + 36 H 0.000000 + 37 H 1.770932 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.676377 2.212681 1.197102 + 2 6 0 0.132024 2.585018 0.578636 + 3 6 0 1.238981 1.795890 0.384119 + 4 7 0 1.291628 0.501561 0.688147 + 5 6 0 2.465802 -0.324077 0.369330 + 6 6 0 2.475839 -1.368130 1.488115 + 7 6 0 0.989068 -1.551180 1.784638 + 8 6 0 0.458792 -0.126171 1.729195 + 9 1 0 -0.601129 -0.066898 1.489468 + 10 1 0 3.356460 0.303713 0.383743 + 11 6 0 2.455193 -0.987115 -1.034596 + 12 1 0 2.981228 -2.276616 1.174649 + 13 1 0 2.984564 -0.965433 2.364980 + 14 1 0 0.790835 -2.022612 2.744226 + 15 1 0 0.521418 -2.150750 1.000744 + 16 1 0 0.628826 0.402398 2.671055 + 17 8 0 3.409452 -1.717614 -1.269425 + 18 8 0 1.509503 -0.716646 -1.842977 + 19 1 0 0.381534 -0.071060 -1.530618 + 20 8 0 -0.551969 1.741033 -1.251401 + 21 7 0 -0.588441 0.499912 -1.262386 + 22 1 0 -4.638659 0.365364 0.851093 + 23 1 0 -2.732721 -3.331652 -0.175593 + 24 1 0 -4.623354 -2.104534 0.845511 + 25 6 0 -1.694606 -0.161310 -0.715842 + 26 6 0 -3.799279 -1.558742 0.406221 + 27 6 0 -1.678518 -1.556980 -0.728848 + 28 6 0 -2.758094 0.541678 -0.151469 + 29 6 0 -3.807468 -0.168574 0.410312 + 30 6 0 -2.736027 -2.250008 -0.167648 + 31 1 0 -0.841588 -2.074710 -1.180966 + 32 1 0 -2.755081 1.622477 -0.167389 + 33 1 0 2.069603 2.174146 -0.202316 + 34 6 0 0.100291 4.019271 0.184876 + 35 1 0 -0.802797 4.228539 -0.393329 + 36 1 0 0.082184 4.672384 1.059984 + 37 1 0 0.964856 4.280662 -0.424484 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4941529 0.3355812 0.2634947 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.2712724939 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.2685753410 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.2613043989 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45888 LenP2D= 93751. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999998 -0.001459 0.001667 -0.000285 Ang= -0.26 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 19984683. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 944. + Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 1622 944. + Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 944. + Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2577 2501. + Error on total polarization charges = 0.04372 + SCF Done: E(RM062X) = -879.405132971 A.U. after 11 cycles + NFock= 11 Conv=0.40D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.56 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45888 LenP2D= 93751. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000019390 -0.000024791 -0.000051435 + 2 6 0.000230406 0.000009324 0.000244375 + 3 6 0.000015624 0.000154769 -0.000002418 + 4 7 -0.000067601 -0.000134698 -0.000004304 + 5 6 0.000113117 0.000027850 0.000191769 + 6 6 -0.000010572 0.000021119 -0.000011055 + 7 6 -0.000023975 0.000010650 -0.000045884 + 8 6 0.000066579 -0.000002535 0.000056273 + 9 1 0.000025646 -0.000000079 -0.000030158 + 10 1 -0.000018751 0.000035333 0.000032893 + 11 6 0.000137188 0.000246076 -0.000201217 + 12 1 -0.000054247 -0.000006496 -0.000035935 + 13 1 0.000022888 -0.000050022 0.000000094 + 14 1 0.000047004 0.000042054 0.000021299 + 15 1 -0.000015992 -0.000048339 0.000034878 + 16 1 -0.000050936 0.000002077 0.000012324 + 17 8 -0.000164645 -0.000160453 0.000078898 + 18 8 -0.000068197 -0.000072499 -0.000050968 + 19 1 0.000243694 -0.000107599 -0.000129977 + 20 8 -0.000181111 -0.000185498 -0.000136480 + 21 7 -0.000134281 0.000188106 0.000217372 + 22 1 0.000002802 0.000007129 0.000000603 + 23 1 -0.000001069 0.000006764 -0.000005253 + 24 1 0.000000044 0.000005223 0.000002127 + 25 6 -0.000062714 0.000070828 -0.000150476 + 26 6 -0.000000167 0.000008835 0.000006617 + 27 6 -0.000025327 -0.000012927 -0.000025055 + 28 6 0.000001518 -0.000016414 0.000027220 + 29 6 0.000011927 0.000011336 0.000012364 + 30 6 0.000015542 -0.000000140 -0.000007948 + 31 1 -0.000009724 -0.000001102 -0.000006807 + 32 1 -0.000012513 -0.000002671 -0.000004474 + 33 1 -0.000001494 0.000002297 0.000006120 + 34 6 -0.000031985 -0.000018605 -0.000045520 + 35 1 0.000008046 0.000001926 0.000001741 + 36 1 0.000011259 -0.000005229 -0.000000120 + 37 1 0.000001406 -0.000001599 -0.000001485 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000246076 RMS 0.000082328 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001356586 RMS 0.000180697 + Search for a saddle point. + Step number 49 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.19345 0.00055 0.00151 0.00272 0.00424 + Eigenvalues --- 0.01058 0.01463 0.01573 0.01665 0.01790 + Eigenvalues --- 0.01873 0.01906 0.02088 0.02195 0.02262 + Eigenvalues --- 0.02375 0.02443 0.02669 0.02837 0.02865 + Eigenvalues --- 0.02889 0.03143 0.03561 0.03922 0.04036 + Eigenvalues --- 0.04145 0.04305 0.04403 0.04583 0.05117 + Eigenvalues --- 0.05397 0.05546 0.05604 0.05729 0.05915 + Eigenvalues --- 0.05966 0.06511 0.07081 0.07465 0.08878 + Eigenvalues --- 0.09294 0.10372 0.10543 0.10683 0.10804 + Eigenvalues --- 0.11268 0.11417 0.12022 0.12055 0.12317 + Eigenvalues --- 0.13346 0.14285 0.14582 0.14921 0.15990 + Eigenvalues --- 0.17096 0.17896 0.18486 0.18849 0.19041 + Eigenvalues --- 0.20536 0.21444 0.21697 0.22502 0.23264 + Eigenvalues --- 0.24280 0.24678 0.26871 0.27484 0.27512 + Eigenvalues --- 0.29771 0.30518 0.31628 0.32033 0.32484 + Eigenvalues --- 0.32615 0.32878 0.33068 0.33262 0.33366 + Eigenvalues --- 0.33543 0.33785 0.34132 0.34274 0.35204 + Eigenvalues --- 0.35405 0.35543 0.35576 0.35734 0.35778 + Eigenvalues --- 0.35821 0.36575 0.38855 0.41063 0.42276 + Eigenvalues --- 0.44480 0.45351 0.46526 0.50658 0.52428 + Eigenvalues --- 0.53607 0.60225 0.78572 1.13796 2.57628 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 R4 + 1 -0.40957 -0.35168 0.31942 0.26057 0.21884 + R2 D11 D17 A65 A35 + 1 -0.21451 0.20569 -0.17126 0.17043 0.16073 + RFO step: Lambda0=6.019569147D-06 Lambda=-2.83861968D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.02026304 RMS(Int)= 0.00025900 + Iteration 2 RMS(Cart)= 0.00155413 RMS(Int)= 0.00000509 + Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000508 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04811 -0.00001 0.00000 -0.00008 -0.00008 2.04802 + R2 2.59513 -0.00012 0.00000 0.00101 0.00101 2.59614 + R3 2.81127 -0.00000 0.00000 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4.296725 + 26 C 4.975850 5.724819 6.053782 5.491798 6.366900 + 27 C 4.362717 4.710894 4.580134 3.878793 4.447914 + 28 C 3.003821 3.624914 4.228194 4.133476 5.313268 + 29 C 4.026711 4.821336 5.418965 5.144459 6.261447 + 30 C 5.115738 5.678353 5.697103 4.946004 5.553843 + 31 H 4.915744 5.077112 4.660596 3.830166 4.038258 + 32 H 2.565279 3.145553 4.043544 4.284809 5.595399 + 33 H 3.082765 2.129948 1.084807 2.048395 2.595671 + 34 C 2.211954 1.487609 2.506273 3.747073 4.950537 + 35 H 2.567459 2.125646 3.272503 4.410517 5.660329 + 36 H 2.581587 2.142852 3.170251 4.355448 5.576076 + 37 H 3.098380 2.138734 2.628115 3.952789 4.910733 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527093 0.000000 + 8 C 2.383235 1.521609 0.000000 + 9 H 3.339605 2.194375 1.088327 0.000000 + 10 H 2.189068 3.318963 3.226641 4.124486 0.000000 + 11 C 2.553937 3.228734 3.512825 4.055073 2.121159 + 12 H 1.085661 2.204741 3.360524 4.215014 2.724400 + 13 H 1.090798 2.159811 2.744333 3.805921 2.383746 + 14 H 2.199741 1.087372 2.175289 2.712138 4.189156 + 15 H 2.161779 1.092132 2.153563 2.412697 3.806645 + 16 H 2.829624 2.176402 1.093193 1.768489 3.573996 + 17 O 2.914004 3.871745 4.479593 5.108599 2.633680 + 18 O 3.548024 3.790990 3.781824 4.002184 3.050266 + 19 H 3.921503 3.716539 3.274894 3.179750 3.555783 + 20 O 5.142667 4.750725 3.660579 3.281399 4.476272 + 21 N 4.533827 4.019048 3.237125 2.810446 4.274967 + 22 H 7.334671 6.001810 5.181362 4.096620 7.998753 + 23 H 5.802422 4.576790 4.912569 4.242353 7.091018 + 24 H 7.148944 5.705618 5.516841 4.547478 8.329325 + 25 C 4.872387 3.936285 3.261667 2.463046 5.181170 + 26 C 6.357568 4.976438 4.677467 3.685253 7.377306 + 27 C 4.715260 3.684703 3.565832 2.885915 5.465553 + 28 C 5.802860 4.707145 3.778781 2.768464 6.135454 + 29 C 6.474881 5.168048 4.455526 3.373736 7.167982 + 30 C 5.532496 4.270151 4.281901 3.474672 6.609679 + 31 H 4.326165 3.556687 3.750394 3.358604 5.053747 + 32 H 6.244954 5.278575 4.111519 3.188446 6.274793 + 33 H 3.943811 4.359301 3.407829 3.876168 2.341594 + 34 C 6.026794 5.861664 4.433980 4.349046 4.943098 + 35 H 6.752726 6.431245 5.000109 4.693352 5.772551 + 36 H 6.502822 6.325235 4.855156 4.814907 5.495632 + 37 H 6.150891 6.236395 4.928544 5.002770 4.710908 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.612028 0.000000 + 13 H 3.443868 1.771157 0.000000 + 14 H 4.259495 2.707368 2.460232 0.000000 + 15 H 3.045833 2.464935 3.055176 1.768712 0.000000 + 16 H 4.362353 3.876331 2.760681 2.426954 3.052332 + 17 O 1.224768 2.513766 3.726424 4.772237 3.664470 + 18 O 1.272311 3.723347 4.478204 4.859362 3.386580 + 19 H 2.330089 4.378395 4.790767 4.754708 3.332785 + 20 O 4.078686 5.885996 5.744392 5.663334 4.653172 + 21 N 3.394974 5.148534 5.309253 4.955322 3.694397 + 22 H 7.438966 8.049181 7.876723 6.213167 5.723503 + 23 H 5.709846 5.946939 6.691919 4.793755 3.652960 + 24 H 7.368105 7.585984 7.834620 5.740187 5.123076 + 25 C 4.225034 5.468330 5.666832 4.670589 3.458300 + 26 C 6.406851 6.839497 7.082292 5.179479 4.385846 + 27 C 4.149899 5.080373 5.635806 4.322508 2.883357 + 28 C 5.487521 6.520752 6.448318 5.252373 4.398995 + 29 C 6.452513 7.130652 7.107772 5.477158 4.784877 + 30 C 5.371359 5.856615 6.389157 4.606017 3.460618 + 31 H 3.436964 4.498844 5.347215 4.301415 2.616684 + 32 H 5.884749 7.058178 6.785346 5.855681 5.135276 + 33 H 3.301734 4.746026 4.152026 5.279635 4.762806 + 34 C 5.672246 6.991319 6.151677 6.588452 6.249933 + 35 H 6.193690 7.687737 6.990822 7.166319 6.677827 + 36 H 6.487795 7.522200 6.461875 6.925069 6.845261 + 37 H 5.516333 7.043660 6.272150 7.050085 6.615499 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.263374 0.000000 + 18 O 4.742845 2.223101 0.000000 + 19 H 4.242848 3.463984 1.348756 0.000000 + 20 O 4.298366 5.277577 3.267824 2.051120 0.000000 + 21 N 4.116387 4.568022 2.498771 1.150068 1.241993 + 22 H 5.551437 8.531364 6.798389 5.566116 4.798817 + 23 H 5.783810 6.350817 5.248600 4.704479 5.626285 + 24 H 6.092029 8.236325 6.834398 5.895764 5.981579 + 25 C 4.143431 5.330560 3.442272 2.225107 2.284109 + 26 C 5.340019 7.331773 5.823391 4.835813 4.918907 + 27 C 4.559567 5.056169 3.476744 2.659073 3.525133 + 28 C 4.396334 6.630610 4.760876 3.475945 2.743060 + 29 C 4.996423 7.519000 5.799551 4.610667 4.125481 + 30 C 5.143745 6.187509 4.810117 4.035589 4.677916 + 31 H 4.824879 4.197573 2.790020 2.372033 3.828308 + 32 H 4.560703 7.082567 5.147540 3.808906 2.460064 + 33 H 3.666708 4.284498 3.353041 3.097024 2.860546 + 34 C 4.403525 6.804137 5.328915 4.429368 2.763673 + 35 H 5.084987 7.365222 5.643291 4.590250 2.638111 + 36 H 4.578176 7.590376 6.272167 5.400124 3.781051 + 37 H 4.963016 6.564777 5.201478 4.504423 3.058889 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569498 0.000000 + 23 H 4.522764 4.284276 0.000000 + 24 H 5.244024 2.470088 2.474553 0.000000 + 25 C 1.399179 3.376353 3.379289 3.846005 0.000000 + 26 C 4.162486 2.145874 2.149294 1.081640 2.764366 + 27 C 2.388038 3.867234 2.136795 3.383985 1.395986 + 28 C 2.437007 2.138319 3.873345 3.387572 1.394147 + 29 C 3.687932 1.081785 3.391592 2.145447 2.394272 + 30 C 3.656285 3.390894 1.081663 2.147106 2.397327 + 31 H 2.588817 4.950072 2.482992 4.290652 2.146325 + 32 H 2.673884 2.482765 4.954030 4.290251 2.146504 + 33 H 3.312111 7.032391 7.296093 8.009913 4.457728 + 34 C 3.861764 6.042497 7.892724 7.778088 4.642849 + 35 H 3.831776 5.605417 7.814077 7.515654 4.497313 + 36 H 4.820001 6.427550 8.589861 8.281168 5.458811 + 37 H 4.158893 6.968488 8.461784 8.586476 5.181288 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405600 0.000000 + 28 C 2.409722 2.429821 0.000000 + 29 C 1.390136 2.785465 1.386110 0.000000 + 30 C 1.392088 1.383233 2.791691 2.411237 0.000000 + 31 H 3.396227 1.083040 3.403001 3.868293 2.155473 + 32 H 3.396889 3.403608 1.080904 2.156097 3.872390 + 33 H 6.979618 5.307126 5.100513 6.358860 6.525135 + 34 C 6.823631 5.927311 4.528091 5.749678 6.898052 + 35 H 6.580526 5.866348 4.194460 5.403309 6.774060 + 36 H 7.395172 6.726444 5.179576 6.272092 7.591394 + 37 H 7.586665 6.408167 5.289674 6.587128 7.508252 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285032 0.000000 + 33 H 5.230514 4.865706 0.000000 + 34 C 6.313843 3.762011 2.727342 0.000000 + 35 H 6.353508 3.281451 3.542271 1.092463 0.000000 + 36 H 7.172964 4.367435 3.428275 1.092116 1.758543 + 37 H 6.636883 4.590652 2.390815 1.089547 1.768683 + 36 37 + 36 H 0.000000 + 37 H 1.770951 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.660872 2.224582 1.199486 + 2 6 0 0.143966 2.592644 0.573932 + 3 6 0 1.246992 1.798692 0.373054 + 4 7 0 1.295130 0.505561 0.680702 + 5 6 0 2.462118 -0.328880 0.358281 + 6 6 0 2.480956 -1.359317 1.488425 + 7 6 0 0.997194 -1.535790 1.803577 + 8 6 0 0.464181 -0.112535 1.729175 + 9 1 0 -0.595483 -0.059901 1.486694 + 10 1 0 3.354478 0.296942 0.354501 + 11 6 0 2.430982 -1.006966 -1.040596 + 12 1 0 2.978583 -2.272790 1.177627 + 13 1 0 3.001524 -0.949996 2.355205 + 14 1 0 0.810943 -1.988368 2.774588 + 15 1 0 0.520641 -2.151212 1.037479 + 16 1 0 0.630132 0.429314 2.664018 + 17 8 0 3.351952 -1.784042 -1.259737 + 18 8 0 1.506517 -0.698726 -1.858597 + 19 1 0 0.367628 -0.048422 -1.543668 + 20 8 0 -0.562969 1.755173 -1.246807 + 21 7 0 -0.596080 0.513749 -1.264584 + 22 1 0 -4.626734 0.346532 0.881616 + 23 1 0 -2.712016 -3.334824 -0.184450 + 24 1 0 -4.599332 -2.123321 0.861356 + 25 6 0 -1.694732 -0.156320 -0.715339 + 26 6 0 -3.782202 -1.570804 0.417544 + 27 6 0 -1.671744 -1.551953 -0.736806 + 28 6 0 -2.756492 0.537977 -0.137182 + 29 6 0 -3.797167 -0.180804 0.429959 + 30 6 0 -2.720783 -2.253290 -0.170258 + 31 1 0 -0.835887 -2.063087 -1.198389 + 32 1 0 -2.759004 1.618838 -0.146463 + 33 1 0 2.074640 2.171496 -0.220933 + 34 6 0 0.114304 4.025692 0.175843 + 35 1 0 -0.797328 4.238326 -0.387354 + 36 1 0 0.115506 4.682040 1.048725 + 37 1 0 0.969791 4.279367 -0.449379 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4906378 0.3376445 0.2642118 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.3399704482 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.3372683718 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.3299847001 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45896 LenP2D= 93759. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999997 0.001305 -0.001770 0.000873 Ang= 0.27 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 19953723. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 680. + Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1227 745. + Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2570. + Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2569 2566. + Error on total polarization charges = 0.04375 + SCF Done: E(RM062X) = -879.405124271 A.U. after 12 cycles + NFock= 12 Conv=0.65D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45896 LenP2D= 93759. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000013037 0.000025020 0.000046656 + 2 6 -0.000259279 0.000039370 -0.000277719 + 3 6 -0.000063447 -0.000224087 -0.000047972 + 4 7 0.000088746 0.000152504 0.000000476 + 5 6 -0.000130910 -0.000054612 -0.000303321 + 6 6 0.000018304 -0.000015607 0.000021286 + 7 6 0.000021976 -0.000022042 0.000051983 + 8 6 -0.000134582 -0.000015351 -0.000090400 + 9 1 -0.000051495 0.000020506 0.000049685 + 10 1 0.000011714 -0.000058917 -0.000053243 + 11 6 -0.000141832 -0.000254270 0.000378715 + 12 1 0.000051600 -0.000007070 0.000028194 + 13 1 -0.000026015 0.000038270 -0.000004278 + 14 1 -0.000077729 -0.000061190 -0.000030627 + 15 1 0.000016743 0.000056909 -0.000068206 + 16 1 0.000097210 -0.000016558 -0.000021999 + 17 8 0.000213946 0.000189401 -0.000103859 + 18 8 0.000007683 0.000108209 -0.000002633 + 19 1 -0.000189762 0.000056386 0.000203905 + 20 8 0.000236066 0.000255418 0.000178879 + 21 7 0.000150082 -0.000185537 -0.000221372 + 22 1 -0.000000385 -0.000001536 0.000002331 + 23 1 -0.000007370 -0.000001726 -0.000001926 + 24 1 -0.000002284 0.000002070 -0.000005254 + 25 6 0.000040230 -0.000096321 0.000141870 + 26 6 -0.000002252 -0.000004791 -0.000009464 + 27 6 0.000050630 0.000026137 0.000063121 + 28 6 0.000008115 0.000006791 -0.000026418 + 29 6 -0.000014746 -0.000004804 -0.000018020 + 30 6 -0.000022252 0.000005247 0.000005048 + 31 1 0.000005144 0.000005626 0.000004054 + 32 1 0.000019379 0.000011002 0.000005997 + 33 1 0.000010173 -0.000005691 0.000002848 + 34 6 0.000056904 0.000027668 0.000069256 + 35 1 -0.000000490 -0.000002067 0.000004343 + 36 1 -0.000007974 0.000005118 0.000011711 + 37 1 0.000015122 0.000000526 0.000016347 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000378715 RMS 0.000101761 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002071569 RMS 0.000256970 + Search for a saddle point. + Step number 50 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 10 12 13 14 + 15 16 17 18 19 + 20 21 22 23 24 + 25 26 27 28 29 + 30 31 32 33 34 + 35 36 37 38 39 + 40 41 42 43 44 + 45 46 47 48 49 + 50 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.19817 0.00124 0.00133 0.00258 0.00501 + Eigenvalues --- 0.01080 0.01463 0.01505 0.01667 0.01775 + Eigenvalues --- 0.01865 0.01888 0.02083 0.02139 0.02252 + Eigenvalues --- 0.02376 0.02443 0.02668 0.02862 0.02885 + Eigenvalues --- 0.02896 0.03173 0.03536 0.03919 0.03993 + Eigenvalues --- 0.04122 0.04316 0.04430 0.04619 0.05125 + Eigenvalues --- 0.05413 0.05549 0.05606 0.05772 0.05918 + Eigenvalues --- 0.05984 0.06497 0.07083 0.07469 0.08877 + Eigenvalues --- 0.09301 0.10365 0.10538 0.10685 0.10806 + Eigenvalues --- 0.11271 0.11437 0.12023 0.12056 0.12317 + Eigenvalues --- 0.13350 0.14290 0.14578 0.14926 0.16007 + Eigenvalues --- 0.17101 0.17907 0.18479 0.18847 0.19039 + Eigenvalues --- 0.20552 0.21432 0.21732 0.22514 0.23277 + Eigenvalues --- 0.24303 0.24705 0.26876 0.27490 0.27525 + Eigenvalues --- 0.29784 0.30514 0.31627 0.32035 0.32486 + Eigenvalues --- 0.32615 0.32879 0.33070 0.33268 0.33367 + Eigenvalues --- 0.33544 0.33788 0.34134 0.34273 0.35204 + Eigenvalues --- 0.35405 0.35543 0.35576 0.35734 0.35778 + Eigenvalues --- 0.35821 0.36578 0.38823 0.41064 0.42299 + Eigenvalues --- 0.44522 0.45357 0.46532 0.50658 0.52469 + Eigenvalues --- 0.53610 0.60258 0.78573 1.14127 2.58237 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 R4 + 1 -0.40522 -0.35619 0.32074 0.24652 0.22076 + R2 D11 A65 D17 A35 + 1 -0.21740 0.20490 0.16912 -0.16615 0.16460 + RFO step: Lambda0=8.922442961D-06 Lambda=-3.60762609D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01296828 RMS(Int)= 0.00010609 + Iteration 2 RMS(Cart)= 0.00065369 RMS(Int)= 0.00000206 + Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000206 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04802 0.00001 0.00000 0.00003 0.00003 2.04805 + R2 2.59614 0.00017 0.00000 -0.00039 -0.00039 2.59575 + R3 2.81117 0.00001 0.00000 0.00005 0.00005 2.81122 + R4 2.51351 -0.00009 0.00000 0.00039 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4.300262 + 26 C 4.965338 5.717889 6.052944 5.496002 6.378130 + 27 C 4.354096 4.706857 4.580728 3.880359 4.455986 + 28 C 2.994204 3.617174 4.224741 4.134553 5.317552 + 29 C 4.016330 4.813258 5.416378 5.147640 6.269601 + 30 C 5.105975 5.673171 5.697717 4.949648 5.565345 + 31 H 4.908720 5.075107 4.662815 3.831056 4.045986 + 32 H 2.557353 3.136928 4.038270 4.284643 5.596601 + 33 H 3.082503 2.129480 1.084838 2.048300 2.594070 + 34 C 2.211762 1.487634 2.506098 3.747531 4.949628 + 35 H 2.569792 2.125798 3.270734 4.410036 5.657515 + 36 H 2.578755 2.142734 3.172170 4.357257 5.577851 + 37 H 3.098340 2.138865 2.627597 3.952804 4.908751 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527098 0.000000 + 8 C 2.381979 1.521519 0.000000 + 9 H 3.340493 2.194938 1.088310 0.000000 + 10 H 2.188848 3.318216 3.224540 4.125274 0.000000 + 11 C 2.552207 3.228380 3.515375 4.064478 2.119862 + 12 H 1.085772 2.205472 3.360590 4.218440 2.724952 + 13 H 1.090789 2.159526 2.740217 3.802255 2.382677 + 14 H 2.200597 1.087366 2.175920 2.710001 4.190106 + 15 H 2.161314 1.092100 2.152978 2.415380 3.803267 + 16 H 2.823015 2.175679 1.093283 1.768794 3.565330 + 17 O 2.925523 3.890823 4.491702 5.129374 2.619644 + 18 O 3.535535 3.770242 3.774045 3.999100 3.061840 + 19 H 3.904735 3.693254 3.265312 3.176358 3.557156 + 20 O 5.135334 4.740294 3.658494 3.281076 4.475034 + 21 N 4.525153 4.004145 3.231921 2.808446 4.277867 + 22 H 7.342576 6.009488 5.188647 4.103526 8.004619 + 23 H 5.805037 4.569251 4.908983 4.240572 7.105023 + 24 H 7.157548 5.710477 5.520412 4.551092 8.340455 + 25 C 4.868956 3.925971 3.258334 2.461844 5.186990 + 26 C 6.363705 4.978058 4.679760 3.688153 7.387440 + 27 C 4.712141 3.670780 3.559862 2.882473 5.475871 + 28 C 5.804452 4.705925 3.781480 2.772291 6.139776 + 29 C 6.480621 5.171639 4.460224 3.378889 7.174813 + 30 C 5.534834 4.263829 4.279486 3.473843 6.621554 + 31 H 4.318615 3.535214 3.740885 3.352954 5.065762 + 32 H 6.246164 5.278974 4.115947 3.193456 6.275839 + 33 H 3.945553 4.358668 3.408198 3.875290 2.343950 + 34 C 6.029540 5.862720 4.436694 4.346769 4.944164 + 35 H 6.753580 6.431072 5.003944 4.693526 5.771884 + 36 H 6.509063 6.328832 4.857853 4.809387 5.499422 + 37 H 6.152090 6.236261 4.930030 5.001591 4.710835 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.611079 0.000000 + 13 H 3.441569 1.770953 0.000000 + 14 H 4.258432 2.706999 2.462633 0.000000 + 15 H 3.042835 2.467107 3.055105 1.768784 0.000000 + 16 H 4.360087 3.870383 2.749443 2.429568 3.052664 + 17 O 1.224598 2.532235 3.731661 4.792062 3.688079 + 18 O 1.272845 3.708654 4.470242 4.836436 3.353931 + 19 H 2.324244 4.360283 4.777246 4.730068 3.298276 + 20 O 4.070841 5.877582 5.739636 5.654163 4.633047 + 21 N 3.395283 5.139761 5.302074 4.938912 3.670167 + 22 H 7.454775 8.060566 7.880627 6.218312 5.733152 + 23 H 5.740307 5.955459 6.688132 4.770320 3.652789 + 24 H 7.393994 7.600287 7.836817 5.735801 5.135707 + 25 C 4.236827 5.466822 5.661763 4.655338 3.443356 + 26 C 6.430403 6.850486 7.082814 5.172006 4.393063 + 27 C 4.171891 5.080636 5.629366 4.298425 2.867154 + 28 C 5.498261 6.524435 6.447581 5.248108 4.395526 + 29 C 6.469520 7.139887 7.109385 5.476012 4.790413 + 30 C 5.397710 5.863897 6.385979 4.586949 3.459143 + 31 H 3.461360 4.494001 5.337553 4.269074 2.588316 + 32 H 5.889232 7.060486 6.785541 5.856100 5.131388 + 33 H 3.294367 4.746903 4.157009 5.282986 4.753996 + 34 C 5.666971 6.993135 6.157542 6.594421 6.242116 + 35 H 6.185766 7.687110 6.995235 7.170982 6.667872 + 36 H 6.484901 7.527814 6.471801 6.934467 6.840095 + 37 H 5.510296 7.043997 6.275965 7.054433 6.607060 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.266685 0.000000 + 18 O 4.736486 2.222901 0.000000 + 19 H 4.237351 3.459580 1.341223 0.000000 + 20 O 4.304019 5.266095 3.264255 2.055174 0.000000 + 21 N 4.116726 4.570785 2.495654 1.154468 1.241978 + 22 H 5.563134 8.562252 6.798877 5.570809 4.797944 + 23 H 5.777259 6.410528 5.252559 4.706749 5.625874 + 24 H 6.095119 8.286979 6.837023 5.899515 5.980832 + 25 C 4.143827 5.352736 3.441948 2.229510 2.283420 + 26 C 5.342550 7.377168 5.825538 4.839663 4.918175 + 27 C 4.554146 5.096701 3.478893 2.661954 3.524622 + 28 C 4.404018 6.651490 4.760333 3.480688 2.742151 + 29 C 5.004333 7.551773 5.800278 4.615173 4.124598 + 30 C 5.140147 6.237882 4.813069 4.038624 4.677408 + 31 H 4.815189 4.242268 2.793048 2.372994 3.827906 + 32 H 4.572596 7.092449 5.145743 3.813643 2.459030 + 33 H 3.669228 4.262995 3.363360 3.102608 2.857600 + 34 C 4.414935 6.788467 5.335297 4.437385 2.766286 + 35 H 5.099560 7.347881 5.644826 4.596284 2.639344 + 36 H 4.590169 7.577866 6.279329 5.406717 3.782085 + 37 H 4.970003 6.543109 5.214111 4.518184 3.065958 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570118 0.000000 + 23 H 4.523062 4.284235 0.000000 + 24 H 5.244506 2.470027 2.474521 0.000000 + 25 C 1.399548 3.376421 3.379418 3.846093 0.000000 + 26 C 4.162960 2.145851 2.149267 1.081644 2.764449 + 27 C 2.388171 3.867079 2.136925 3.383926 1.395901 + 28 C 2.437576 2.138363 3.873386 3.387590 1.394164 + 29 C 3.688481 1.081786 3.391606 2.145466 2.394318 + 30 C 3.656651 3.390851 1.081675 2.147066 2.397450 + 31 H 2.588527 4.949891 2.483148 4.290610 2.146096 + 32 H 2.674396 2.482877 4.954081 4.290299 2.146475 + 33 H 3.313751 7.029159 7.302031 8.011458 4.458689 + 34 C 3.863849 6.029164 7.888373 7.768179 4.639067 + 35 H 3.832153 5.593352 7.808698 7.506085 4.492858 + 36 H 4.819713 6.405486 8.579356 8.263023 5.450519 + 37 H 4.166815 6.959987 8.464771 8.582729 5.183815 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405503 0.000000 + 28 C 2.409746 2.429655 0.000000 + 29 C 1.390165 2.785309 1.386106 0.000000 + 30 C 1.392041 1.383279 2.791721 2.411233 0.000000 + 31 H 3.396126 1.083018 3.402767 3.868112 2.155493 + 32 H 3.396940 3.403442 1.080916 2.156128 3.872430 + 33 H 6.981042 5.311724 5.097991 6.357288 6.529326 + 34 C 6.814783 5.924686 4.519015 5.738785 6.892772 + 35 H 6.571824 5.862496 4.185789 5.393099 6.768079 + 36 H 7.378832 6.719010 5.164433 6.253537 7.579906 + 37 H 7.584102 6.412633 5.286146 6.581813 7.509960 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284766 0.000000 + 33 H 5.237881 4.859924 0.000000 + 34 C 6.314399 3.750762 2.726667 0.000000 + 35 H 6.351960 3.270963 3.538532 1.092523 0.000000 + 36 H 7.169809 4.350459 3.431328 1.092104 1.758536 + 37 H 6.644981 4.584079 2.389558 1.089546 1.768710 + 36 37 + 36 H 0.000000 + 37 H 1.770946 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.671223 2.216795 1.197294 + 2 6 0 0.136296 2.587418 0.576699 + 3 6 0 1.242072 1.796406 0.380817 + 4 7 0 1.292641 0.502592 0.686084 + 5 6 0 2.464161 -0.326532 0.366374 + 6 6 0 2.475712 -1.366916 1.488174 + 7 6 0 0.989702 -1.546593 1.790698 + 8 6 0 0.459359 -0.121836 1.728840 + 9 1 0 -0.600253 -0.064099 1.487369 + 10 1 0 3.355698 0.300196 0.375780 + 11 6 0 2.447113 -0.993622 -1.036424 + 12 1 0 2.977266 -2.277413 1.174583 + 13 1 0 2.989014 -0.963646 2.362082 + 14 1 0 0.795156 -2.011369 2.754284 + 15 1 0 0.518692 -2.151409 1.012862 + 16 1 0 0.627636 0.410901 2.668596 + 17 8 0 3.389601 -1.741167 -1.265628 + 18 8 0 1.509174 -0.708863 -1.848407 + 19 1 0 0.377124 -0.061528 -1.534878 + 20 8 0 -0.555194 1.747392 -1.247944 + 21 7 0 -0.590635 0.506006 -1.262587 + 22 1 0 -4.633900 0.358017 0.862522 + 23 1 0 -2.724917 -3.332541 -0.181623 + 24 1 0 -4.614270 -2.111899 0.849704 + 25 6 0 -1.694274 -0.158793 -0.715999 + 26 6 0 -3.792760 -1.563326 0.409089 + 27 6 0 -1.675770 -1.554466 -0.733154 + 28 6 0 -2.757145 0.540547 -0.145977 + 29 6 0 -3.803358 -0.173226 0.417277 + 30 6 0 -2.730208 -2.250936 -0.170526 + 31 1 0 -0.839249 -2.069507 -1.189107 + 32 1 0 -2.756178 1.621388 -0.158621 + 33 1 0 2.072129 2.172667 -0.207661 + 34 6 0 0.106072 4.021360 0.181788 + 35 1 0 -0.799438 4.232115 -0.392007 + 36 1 0 0.094028 4.675352 1.056340 + 37 1 0 0.968166 4.279993 -0.432225 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4929417 0.3364128 0.2637877 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.4069917765 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.4042928677 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.3970180958 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45892 LenP2D= 93764. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999999 -0.001039 0.001283 -0.000497 Ang= -0.20 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20031168. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 235. + Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1271 464. + Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 235. + Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1460 1237. + Error on total polarization charges = 0.04374 + SCF Done: E(RM062X) = -879.405137684 A.U. after 11 cycles + NFock= 11 Conv=0.65D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.56 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45892 LenP2D= 93764. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000011118 0.000004612 0.000010824 + 2 6 -0.000044613 0.000011890 0.000021006 + 3 6 0.000096689 -0.000071655 0.000036375 + 4 7 -0.000001962 0.000072456 -0.000005423 + 5 6 0.000024414 0.000004543 -0.000002115 + 6 6 -0.000006882 -0.000008743 -0.000003513 + 7 6 -0.000003932 -0.000000187 -0.000005967 + 8 6 -0.000003886 -0.000008261 0.000021111 + 9 1 0.000011120 -0.000000904 0.000012112 + 10 1 -0.000000575 -0.000005995 -0.000003532 + 11 6 -0.000042129 -0.000007170 0.000005988 + 12 1 -0.000000317 -0.000004652 -0.000001341 + 13 1 -0.000002646 -0.000003746 -0.000000487 + 14 1 -0.000003965 -0.000004248 -0.000002546 + 15 1 -0.000003399 -0.000001150 -0.000006457 + 16 1 0.000004138 -0.000005052 -0.000002132 + 17 8 -0.000002330 -0.000003510 0.000001391 + 18 8 0.000023103 0.000010789 -0.000024359 + 19 1 -0.000017328 0.000005684 0.000013761 + 20 8 -0.000021283 0.000127189 -0.000047061 + 21 7 -0.000009942 -0.000137883 -0.000005757 + 22 1 -0.000000238 0.000003454 0.000001377 + 23 1 -0.000003842 0.000002596 -0.000002945 + 24 1 -0.000002013 0.000003962 -0.000002067 + 25 6 0.000000993 0.000013827 -0.000017162 + 26 6 -0.000006235 0.000005168 0.000003133 + 27 6 -0.000005944 0.000003787 0.000000215 + 28 6 0.000000256 -0.000004298 -0.000007573 + 29 6 -0.000002691 -0.000002559 0.000001751 + 30 6 -0.000001268 0.000006433 -0.000003642 + 31 1 -0.000003539 0.000004009 -0.000003379 + 32 1 -0.000001115 0.000002652 0.000001696 + 33 1 -0.000000570 -0.000002378 0.000000375 + 34 6 0.000007166 0.000001085 0.000002861 + 35 1 0.000003622 -0.000004137 0.000005857 + 36 1 0.000005969 -0.000006144 0.000003838 + 37 1 0.000004054 -0.000001462 0.000003790 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000137883 RMS 0.000024848 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000509951 RMS 0.000061383 + Search for a saddle point. + Step number 51 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.19818 0.00124 0.00133 0.00258 0.00501 + Eigenvalues --- 0.01080 0.01463 0.01505 0.01667 0.01775 + Eigenvalues --- 0.01865 0.01888 0.02083 0.02139 0.02252 + Eigenvalues --- 0.02376 0.02443 0.02668 0.02862 0.02885 + Eigenvalues --- 0.02896 0.03173 0.03536 0.03919 0.03993 + Eigenvalues --- 0.04122 0.04316 0.04430 0.04619 0.05124 + Eigenvalues --- 0.05413 0.05549 0.05606 0.05772 0.05918 + Eigenvalues --- 0.05984 0.06497 0.07082 0.07469 0.08877 + Eigenvalues --- 0.09301 0.10365 0.10538 0.10685 0.10806 + Eigenvalues --- 0.11271 0.11436 0.12023 0.12056 0.12317 + Eigenvalues --- 0.13350 0.14290 0.14578 0.14926 0.16007 + Eigenvalues --- 0.17101 0.17907 0.18480 0.18847 0.19038 + Eigenvalues --- 0.20549 0.21430 0.21732 0.22514 0.23273 + Eigenvalues --- 0.24297 0.24700 0.26874 0.27487 0.27524 + Eigenvalues --- 0.29779 0.30511 0.31626 0.32035 0.32486 + Eigenvalues --- 0.32615 0.32879 0.33070 0.33268 0.33366 + Eigenvalues --- 0.33544 0.33787 0.34133 0.34273 0.35204 + Eigenvalues --- 0.35405 0.35543 0.35576 0.35734 0.35778 + Eigenvalues --- 0.35821 0.36578 0.38822 0.41064 0.42299 + Eigenvalues --- 0.44522 0.45357 0.46532 0.50658 0.52469 + Eigenvalues --- 0.53610 0.60257 0.78573 1.14121 2.58232 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 R4 + 1 0.40523 0.35619 -0.32075 -0.24622 -0.22076 + R2 D11 A65 D17 A35 + 1 0.21740 -0.20493 -0.16929 0.16615 -0.16455 + RFO step: Lambda0=1.389689924D-07 Lambda=-4.74869854D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00102826 RMS(Int)= 0.00000069 + Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000001 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04805 -0.00000 0.00000 -0.00001 -0.00001 2.04804 + R2 2.59575 0.00004 0.00000 0.00015 0.00015 2.59590 + R3 2.81122 -0.00001 0.00000 -0.00000 -0.00000 2.81122 + R4 2.51390 -0.00007 0.00000 -0.00013 -0.00013 2.51378 + R5 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05004 + R6 2.77868 -0.00001 0.00000 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O 3.536447 3.771261 3.774657 3.999638 3.060979 + 19 H 3.905885 3.694447 3.266092 3.176939 3.557016 + 20 O 5.136145 4.740994 3.659081 3.281433 4.475536 + 21 N 4.525907 4.004951 3.232661 2.809081 4.277904 + 22 H 7.342604 6.009408 5.189133 4.103977 8.004947 + 23 H 5.804608 4.569272 4.909432 4.241390 7.103938 + 24 H 7.157173 5.710233 5.520818 4.551717 8.340045 + 25 C 4.869362 3.926529 3.259101 2.462733 5.186856 + 26 C 6.363499 4.977990 4.680263 3.688881 7.387090 + 27 C 4.712254 3.671277 3.560558 2.883459 5.475152 + 28 C 5.804789 4.706225 3.782163 2.772966 6.140070 + 29 C 6.480662 5.171664 4.460782 3.379513 7.174921 + 30 C 5.534617 4.263945 4.280031 3.474717 6.620798 + 31 H 4.318808 3.535962 3.741584 3.353918 5.064662 + 32 H 6.246701 5.279334 4.116620 3.193918 6.276573 + 33 H 3.945465 4.358661 3.408234 3.875299 2.343850 + 34 C 6.029388 5.862626 4.436598 4.346651 4.944248 + 35 H 6.753667 6.430970 5.003688 4.693116 5.772424 + 36 H 6.508391 6.328608 4.857745 4.809626 5.498789 + 37 H 6.152203 6.236278 4.930084 5.001373 4.711162 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.611306 0.000000 + 13 H 3.441812 1.770996 0.000000 + 14 H 4.258002 2.706957 2.462732 0.000000 + 15 H 3.041964 2.467272 3.055129 1.768801 0.000000 + 16 H 4.360039 3.870316 2.749073 2.429605 3.052690 + 17 O 1.224614 2.530934 3.731476 4.790091 3.685456 + 18 O 1.272802 3.709988 4.470850 4.837495 3.355073 + 19 H 2.324559 4.361803 4.778038 4.731243 3.299562 + 20 O 4.071548 5.878642 5.740068 5.654782 4.633722 + 21 N 3.395254 5.140743 5.302539 4.939697 3.670935 + 22 H 7.453775 8.060485 7.880699 6.218198 5.732647 + 23 H 5.737801 5.954877 6.687958 4.770700 3.652425 + 24 H 7.392070 7.599709 7.836647 5.735683 5.134981 + 25 C 4.235930 5.467325 5.662055 4.655962 3.443716 + 26 C 6.428654 6.850147 7.082755 5.172079 4.392540 + 27 C 4.170087 5.080797 5.629512 4.299146 2.867457 + 28 C 5.497592 6.524789 6.447841 5.248410 4.395507 + 29 C 6.468365 7.139848 7.109469 5.476069 4.790023 + 30 C 5.395609 5.863590 6.385928 4.587336 3.458869 + 31 H 3.459224 4.494325 5.337766 4.270096 2.589108 + 32 H 5.889145 7.061068 6.785929 5.856380 5.131463 + 33 H 3.294908 4.746890 4.156561 5.283007 4.753939 + 34 C 5.667235 6.993094 6.156942 6.594319 6.242030 + 35 H 6.186681 7.687458 6.994747 7.170672 6.667911 + 36 H 6.484694 7.527179 6.470534 6.934307 6.840013 + 37 H 5.510416 7.044135 6.275923 7.054573 6.606805 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.266113 0.000000 + 18 O 4.736986 2.222892 0.000000 + 19 H 4.237968 3.459803 1.341688 0.000000 + 20 O 4.304473 5.267076 3.264548 2.054924 0.000000 + 21 N 4.117371 4.570570 2.495805 1.154152 1.242072 + 22 H 5.564007 8.560142 6.798806 5.570523 4.798113 + 23 H 5.778031 6.405814 5.252066 4.706588 5.625990 + 24 H 6.095957 8.283206 6.836726 5.899292 5.981006 + 25 C 4.144668 5.351067 3.441864 2.229207 2.283542 + 26 C 5.343431 7.373789 5.825280 4.839434 4.918347 + 27 C 4.554982 5.093510 3.478566 2.661761 3.524740 + 28 C 4.404913 6.650069 4.760333 3.480391 2.742322 + 29 C 5.005239 7.549449 5.800165 4.614896 4.124772 + 30 C 5.140990 6.233979 4.812689 4.038424 4.677539 + 31 H 4.815959 4.238609 2.792589 2.372914 3.827991 + 32 H 4.573442 7.091969 5.145908 3.813377 2.459223 + 33 H 3.669273 4.264557 3.362642 3.102212 2.858256 + 34 C 4.414779 6.789525 5.334649 4.436592 2.766098 + 35 H 5.098984 7.349547 5.645061 4.596118 2.639590 + 36 H 4.589934 7.578327 6.278461 5.406030 3.782224 + 37 H 4.970339 6.544448 5.212575 4.516436 3.064762 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570103 0.000000 + 23 H 4.523025 4.284229 0.000000 + 24 H 5.244496 2.470031 2.474531 0.000000 + 25 C 1.399506 3.376430 3.379429 3.846127 0.000000 + 26 C 4.162951 2.145845 2.149270 1.081643 2.764484 + 27 C 2.388146 3.867072 2.136914 3.383934 1.395916 + 28 C 2.437561 2.138364 3.873376 3.387602 1.394164 + 29 C 3.688466 1.081787 3.391593 2.145469 2.394333 + 30 C 3.656621 3.390839 1.081675 2.147074 2.397465 + 31 H 2.588510 4.949883 2.483128 4.290612 2.146105 + 32 H 2.674418 2.482852 4.954070 4.290294 2.146480 + 33 H 3.313945 7.030127 7.301715 8.011802 4.458966 + 34 C 3.863719 6.030824 7.888789 7.769323 4.639492 + 35 H 3.832453 5.594320 7.809194 7.506858 4.493373 + 36 H 4.819960 6.408744 8.580661 8.265512 5.451694 + 37 H 4.165652 6.960788 8.464159 8.582944 5.183208 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405512 0.000000 + 28 C 2.409755 2.429648 0.000000 + 29 C 1.390159 2.785301 1.386113 0.000000 + 30 C 1.392045 1.383274 2.791710 2.411217 0.000000 + 31 H 3.396131 1.083017 3.402761 3.868103 2.155485 + 32 H 3.396936 3.403445 1.080915 2.156118 3.872418 + 33 H 6.981384 5.311549 5.098805 6.358020 6.529253 + 34 C 6.815808 5.924927 4.520161 5.740114 6.893325 + 35 H 6.572562 5.862938 4.186608 5.393962 6.768632 + 36 H 7.381086 6.719955 5.166709 6.256227 7.581402 + 37 H 7.584168 6.411829 5.286309 6.582209 7.509496 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284776 0.000000 + 33 H 5.237320 4.861170 0.000000 + 34 C 6.314260 3.752291 2.726747 0.000000 + 35 H 6.352254 3.271986 3.539326 1.092510 0.000000 + 36 H 7.170142 4.353196 3.430543 1.092106 1.758540 + 37 H 6.643768 4.584641 2.389748 1.089547 1.768709 + 36 37 + 36 H 0.000000 + 37 H 1.770947 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.669840 2.217602 1.197709 + 2 6 0 0.137419 2.587880 0.576578 + 3 6 0 1.242991 1.796538 0.380336 + 4 7 0 1.293240 0.502842 0.685861 + 5 6 0 2.464146 -0.326974 0.365645 + 6 6 0 2.476122 -1.366680 1.488010 + 7 6 0 0.990194 -1.545982 1.791145 + 8 6 0 0.460188 -0.121113 1.729132 + 9 1 0 -0.599496 -0.063147 1.488051 + 10 1 0 3.355917 0.299451 0.373779 + 11 6 0 2.445599 -0.994882 -1.036863 + 12 1 0 2.977503 -2.277373 1.174746 + 13 1 0 2.989717 -0.962895 2.361517 + 14 1 0 0.795892 -2.010470 2.754921 + 15 1 0 0.518749 -2.150877 1.013618 + 16 1 0 0.628971 0.411859 2.668658 + 17 8 0 3.386378 -1.744776 -1.265498 + 18 8 0 1.508572 -0.708230 -1.849167 + 19 1 0 0.376294 -0.060486 -1.535319 + 20 8 0 -0.555866 1.748145 -1.247844 + 21 7 0 -0.591199 0.506664 -1.262619 + 22 1 0 -4.633820 0.357464 0.863597 + 23 1 0 -2.724113 -3.332500 -0.181298 + 24 1 0 -4.613502 -2.112450 0.850684 + 25 6 0 -1.694493 -0.158428 -0.715800 + 26 6 0 -3.792283 -1.563623 0.409845 + 27 6 0 -1.675637 -1.554111 -0.733049 + 28 6 0 -2.757408 0.540567 -0.145438 + 29 6 0 -3.803261 -0.173532 0.418089 + 30 6 0 -2.729710 -2.250896 -0.170140 + 31 1 0 -0.839134 -2.068902 -1.189315 + 32 1 0 -2.756774 1.621408 -0.158018 + 33 1 0 2.072803 2.172396 -0.208741 + 34 6 0 0.107334 4.021713 0.181265 + 35 1 0 -0.799180 4.232833 -0.390783 + 36 1 0 0.097479 4.676022 1.055610 + 37 1 0 0.968370 4.279557 -0.434564 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4927591 0.3364883 0.2638013 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.3742617106 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.3715626293 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.3642867588 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45894 LenP2D= 93767. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000073 -0.000132 0.000094 Ang= 0.02 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20015667. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.43D-14 for 238. + Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1281 1269. + Iteration 1 A^-1*A deviation from unit magnitude is 1.32D-14 for 238. + Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2580 2341. + Error on total polarization charges = 0.04374 + SCF Done: E(RM062X) = -879.405137864 A.U. after 8 cycles + NFock= 8 Conv=0.35D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45894 LenP2D= 93767. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000008818 0.000004268 0.000013062 + 2 6 -0.000028467 -0.000003243 -0.000024626 + 3 6 0.000009061 -0.000025198 0.000008919 + 4 7 0.000005646 0.000019993 0.000000136 + 5 6 0.000010477 0.000005260 -0.000028843 + 6 6 -0.000006709 0.000000335 0.000001291 + 7 6 -0.000000539 -0.000004144 0.000000393 + 8 6 -0.000009844 -0.000003836 -0.000003044 + 9 1 -0.000001282 0.000000036 0.000001555 + 10 1 0.000002306 -0.000007150 0.000004460 + 11 6 -0.000029456 -0.000035596 0.000021212 + 12 1 -0.000003300 -0.000004281 -0.000003608 + 13 1 -0.000000077 -0.000007112 -0.000002201 + 14 1 -0.000004452 -0.000003841 -0.000003013 + 15 1 -0.000000436 -0.000000288 -0.000003640 + 16 1 0.000005746 -0.000004925 -0.000001501 + 17 8 0.000011238 0.000010202 -0.000003961 + 18 8 0.000020639 0.000024742 -0.000009747 + 19 1 -0.000034783 -0.000003462 0.000015253 + 20 8 0.000008867 0.000026148 0.000009760 + 21 7 0.000015287 -0.000021177 -0.000013967 + 22 1 0.000000703 0.000003781 0.000000978 + 23 1 -0.000003876 0.000003250 -0.000003491 + 24 1 -0.000002020 0.000004021 -0.000002151 + 25 6 0.000005492 0.000001409 0.000002406 + 26 6 -0.000002641 0.000003568 -0.000000813 + 27 6 -0.000001748 0.000005604 -0.000000141 + 28 6 0.000002091 0.000001724 -0.000000489 + 29 6 -0.000000658 0.000002297 -0.000000560 + 30 6 -0.000003151 0.000004337 -0.000002717 + 31 1 -0.000001288 0.000002797 -0.000001612 + 32 1 0.000002622 0.000003697 0.000002180 + 33 1 0.000001717 -0.000001924 0.000001953 + 34 6 0.000010708 0.000002183 0.000009899 + 35 1 0.000004274 -0.000000997 0.000004403 + 36 1 0.000003283 -0.000001868 0.000005809 + 37 1 0.000005753 -0.000000609 0.000006456 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000035596 RMS 0.000010472 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000059285 RMS 0.000009035 + Search for a saddle point. + Step number 52 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 12 13 14 15 + 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 50 51 52 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.19253 0.00089 0.00132 0.00268 0.00381 + Eigenvalues --- 0.01062 0.01398 0.01530 0.01659 0.01777 + Eigenvalues --- 0.01844 0.01884 0.02080 0.02114 0.02247 + Eigenvalues --- 0.02377 0.02443 0.02668 0.02863 0.02884 + Eigenvalues --- 0.02895 0.03153 0.03537 0.03919 0.04012 + Eigenvalues --- 0.04127 0.04314 0.04445 0.04617 0.05120 + Eigenvalues --- 0.05409 0.05550 0.05606 0.05777 0.05915 + Eigenvalues --- 0.05980 0.06468 0.07081 0.07469 0.08875 + Eigenvalues --- 0.09304 0.10368 0.10545 0.10688 0.10807 + Eigenvalues --- 0.11277 0.11457 0.12026 0.12056 0.12317 + Eigenvalues --- 0.13356 0.14291 0.14587 0.14932 0.15999 + Eigenvalues --- 0.17100 0.17910 0.18473 0.18845 0.19038 + Eigenvalues --- 0.20557 0.21439 0.21735 0.22518 0.23273 + Eigenvalues --- 0.24296 0.24699 0.26868 0.27486 0.27531 + Eigenvalues --- 0.29771 0.30500 0.31615 0.32033 0.32487 + Eigenvalues --- 0.32615 0.32874 0.33070 0.33255 0.33366 + Eigenvalues --- 0.33543 0.33788 0.34133 0.34272 0.35202 + Eigenvalues --- 0.35405 0.35543 0.35576 0.35734 0.35778 + Eigenvalues --- 0.35821 0.36578 0.38785 0.41062 0.42246 + Eigenvalues --- 0.44482 0.45348 0.46530 0.50658 0.52481 + Eigenvalues --- 0.53599 0.60282 0.78573 1.14326 2.57433 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 R4 + 1 -0.41477 -0.35223 0.32782 0.24798 0.21883 + R2 D11 A65 A35 D4 + 1 -0.21518 0.20047 0.17206 0.16179 0.15280 + RFO step: Lambda0=2.628829109D-08 Lambda=-1.04204808D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00041943 RMS(Int)= 0.00000034 + Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04804 0.00000 0.00000 -0.00001 -0.00001 2.04804 + R2 2.59590 0.00001 0.00000 0.00003 0.00003 2.59592 + R3 2.81122 -0.00000 0.00000 -0.00000 -0.00000 2.81122 + R4 2.51378 -0.00002 0.00000 -0.00004 -0.00004 2.51374 + R5 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 + R6 2.77870 0.00001 0.00000 0.00001 0.00001 2.77872 + R7 2.78484 0.00000 0.00000 -0.00001 -0.00001 2.78482 + R8 2.89124 -0.00000 0.00000 0.00002 0.00002 2.89126 + R9 2.05948 -0.00000 0.00000 0.00000 0.00000 2.05948 + R10 2.93576 -0.00002 0.00000 -0.00002 -0.00002 2.93574 + R11 2.88579 0.00000 0.00000 -0.00001 -0.00001 2.88578 + R12 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 + R13 2.06131 -0.00000 0.00000 -0.00001 -0.00001 2.06130 + R14 2.87524 -0.00000 0.00000 -0.00002 -0.00002 2.87522 + R15 2.05482 -0.00000 0.00000 -0.00000 -0.00000 2.05482 + R16 2.06379 -0.00000 0.00000 -0.00001 -0.00001 2.06378 + R17 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 + R18 2.06599 -0.00000 0.00000 0.00000 0.00000 2.06600 + R19 2.31418 0.00000 0.00000 -0.00001 -0.00001 2.31418 + R20 2.40525 -0.00001 0.00000 0.00004 0.00004 2.40528 + R21 2.53542 0.00001 0.00000 -0.00001 -0.00001 2.53541 + R22 2.18103 -0.00002 0.00000 0.00010 0.00010 2.18113 + R23 2.34718 0.00002 0.00000 0.00002 0.00002 2.34719 + R24 2.64468 -0.00000 0.00000 -0.00002 -0.00002 2.64466 + R25 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 + R26 2.04407 0.00000 0.00000 -0.00000 -0.00000 2.04407 + R27 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 + R28 2.63790 -0.00000 0.00000 -0.00001 -0.00001 2.63789 + R29 2.63459 -0.00000 0.00000 0.00001 0.00001 2.63460 + R30 2.62702 -0.00000 0.00000 0.00000 0.00000 2.62702 + R31 2.63058 -0.00000 0.00000 -0.00000 -0.00000 2.63058 + R32 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 + R33 2.04661 0.00000 0.00000 0.00001 0.00001 2.04661 + R34 2.61937 0.00000 0.00000 -0.00000 -0.00000 2.61937 + R35 2.04263 0.00000 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5.732236 + 23 H 5.738419 5.954407 6.687899 4.770505 3.652341 + 24 H 7.392505 7.599254 7.836628 5.735366 5.134747 + 25 C 4.236088 5.466775 5.662121 4.655567 3.443207 + 26 C 6.429049 6.849670 7.082766 5.171737 4.392239 + 27 C 4.170511 5.080233 5.629500 4.298811 2.867072 + 28 C 5.497695 6.524300 6.447959 5.248000 4.395017 + 29 C 6.468589 7.139373 7.109542 5.475672 4.789611 + 30 C 5.396110 5.863088 6.385908 4.587048 3.458624 + 31 H 3.459770 4.493732 5.337718 4.269824 2.588807 + 32 H 5.889109 7.060619 6.786111 5.855977 5.130959 + 33 H 3.294474 4.746955 4.157150 5.283071 4.753850 + 34 C 5.666849 6.993095 6.157610 6.594327 6.241800 + 35 H 6.185882 7.687137 6.995267 7.170658 6.667490 + 36 H 6.484600 7.527581 6.471622 6.934432 6.839859 + 37 H 5.510097 7.044079 6.276344 7.054490 6.606670 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.265878 0.000000 + 18 O 4.737249 2.222919 0.000000 + 19 H 4.237959 3.459552 1.341681 0.000000 + 20 O 4.304457 5.266909 3.263877 2.054809 0.000000 + 21 N 4.117328 4.570347 2.495845 1.154205 1.242080 + 22 H 5.564236 8.559974 6.799655 5.570726 4.798071 + 23 H 5.778398 6.405776 5.254054 4.706960 5.625977 + 24 H 6.096286 8.283101 6.838277 5.899613 5.980984 + 25 C 4.144856 5.350908 3.442697 2.229451 2.283519 + 26 C 5.343753 7.373677 5.826730 4.839750 4.918327 + 27 C 4.555239 5.093412 3.480172 2.662124 3.524728 + 28 C 4.405119 6.649904 4.760953 3.480572 2.742291 + 29 C 5.005502 7.549296 5.801152 4.615133 4.124740 + 30 C 5.141326 6.233900 4.814425 4.038782 4.677525 + 31 H 4.816198 4.238551 2.794557 2.373306 3.828004 + 32 H 4.573593 7.091790 5.146077 3.813464 2.459189 + 33 H 3.669316 4.264550 3.361216 3.101967 2.858226 + 34 C 4.415006 6.789430 5.333448 4.436353 2.765988 + 35 H 5.099407 7.348963 5.643437 4.595462 2.639076 + 36 H 4.590230 7.578586 6.277491 5.405816 3.781929 + 37 H 4.970284 6.544493 5.211359 4.516565 3.065264 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570095 0.000000 + 23 H 4.523018 4.284229 0.000000 + 24 H 5.244495 2.470037 2.474534 0.000000 + 25 C 1.399494 3.376434 3.379432 3.846140 0.000000 + 26 C 4.162951 2.145847 2.149269 1.081643 2.764497 + 27 C 2.388138 3.867062 2.136914 3.383935 1.395911 + 28 C 2.437559 2.138359 3.873370 3.387603 1.394169 + 29 C 3.688461 1.081787 3.391589 2.145471 2.394340 + 30 C 3.656616 3.390837 1.081675 2.147076 2.397471 + 31 H 2.588516 4.949878 2.483114 4.290608 2.146107 + 32 H 2.674422 2.482841 4.954064 4.290292 2.146483 + 33 H 3.313934 7.030187 7.301929 8.011955 4.459065 + 34 C 3.863659 6.030859 7.888902 7.769420 4.639519 + 35 H 3.832058 5.594660 7.809184 7.507083 4.493230 + 36 H 4.819737 6.408125 8.580496 8.265117 5.451415 + 37 H 4.166094 6.961155 8.464608 8.583358 5.183668 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405511 0.000000 + 28 C 2.409756 2.429636 0.000000 + 29 C 1.390160 2.785290 1.386110 0.000000 + 30 C 1.392045 1.383274 2.791705 2.411212 0.000000 + 31 H 3.396128 1.083021 3.402759 3.868098 2.155478 + 32 H 3.396935 3.403435 1.080915 2.156113 3.872413 + 33 H 6.981535 5.311714 5.098877 6.358116 6.529438 + 34 C 6.815898 5.924991 4.520189 5.740170 6.893421 + 35 H 6.572723 5.862796 4.186698 5.394182 6.768638 + 36 H 7.380716 6.719779 5.166236 6.255730 7.581174 + 37 H 7.584598 6.412282 5.286750 6.582621 7.509947 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284778 0.000000 + 33 H 5.237520 4.861192 0.000000 + 34 C 6.314340 3.752278 2.726727 0.000000 + 35 H 6.352014 3.272138 3.538928 1.092516 0.000000 + 36 H 7.170098 4.352583 3.430968 1.092102 1.758541 + 37 H 6.644233 4.585070 2.389648 1.089546 1.768712 + 36 37 + 36 H 0.000000 + 37 H 1.770955 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.669555 2.217568 1.197905 + 2 6 0 0.137762 2.587720 0.576780 + 3 6 0 1.243263 1.796239 0.380602 + 4 7 0 1.293334 0.502547 0.686092 + 5 6 0 2.464147 -0.327430 0.365926 + 6 6 0 2.475566 -1.367580 1.487898 + 7 6 0 0.989559 -1.546412 1.790895 + 8 6 0 0.460054 -0.121355 1.729203 + 9 1 0 -0.599609 -0.062922 1.488157 + 10 1 0 3.356093 0.298740 0.374558 + 11 6 0 2.445724 -0.994737 -1.036859 + 12 1 0 2.976493 -2.278374 1.174200 + 13 1 0 2.989381 -0.964487 2.361590 + 14 1 0 0.795011 -2.011062 2.754542 + 15 1 0 0.517984 -2.150965 1.013187 + 16 1 0 0.629104 0.411319 2.668850 + 17 8 0 3.385964 -1.745340 -1.265360 + 18 8 0 1.509537 -0.706583 -1.849630 + 19 1 0 0.376586 -0.060310 -1.535207 + 20 8 0 -0.555523 1.748180 -1.247502 + 21 7 0 -0.591019 0.506697 -1.262383 + 22 1 0 -4.633834 0.357996 0.863481 + 23 1 0 -2.724851 -3.332194 -0.181935 + 24 1 0 -4.614026 -2.111925 0.850189 + 25 6 0 -1.694527 -0.158249 -0.715845 + 26 6 0 -3.792678 -1.563197 0.409465 + 27 6 0 -1.675965 -1.553927 -0.733305 + 28 6 0 -2.757346 0.540868 -0.145444 + 29 6 0 -3.803369 -0.173105 0.417921 + 30 6 0 -2.730220 -2.250592 -0.170587 + 31 1 0 -0.839545 -2.068833 -1.189604 + 32 1 0 -2.756505 1.621711 -0.157872 + 33 1 0 2.073172 2.172026 -0.208381 + 34 6 0 0.107936 4.021579 0.181545 + 35 1 0 -0.798116 4.232675 -0.391254 + 36 1 0 0.097288 4.675810 1.055933 + 37 1 0 0.969469 4.279527 -0.433544 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4927749 0.3364756 0.2637983 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.3739430325 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.3712439628 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.3639678485 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45892 LenP2D= 93763. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000081 0.000039 0.000069 Ang= -0.01 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20046675. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 708. + Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2132 1234. + Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 708. + Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2575 2511. + Error on total polarization charges = 0.04374 + SCF Done: E(RM062X) = -879.405138048 A.U. after 7 cycles + NFock= 7 Conv=0.77D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45892 LenP2D= 93763. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000007247 0.000003826 0.000011817 + 2 6 -0.000031500 -0.000001945 -0.000024854 + 3 6 0.000020628 -0.000027786 0.000012135 + 4 7 0.000008148 0.000028812 0.000003479 + 5 6 -0.000016091 -0.000012957 -0.000010593 + 6 6 0.000000946 -0.000006852 -0.000003019 + 7 6 -0.000001077 -0.000001196 -0.000002958 + 8 6 -0.000001474 -0.000003634 0.000002684 + 9 1 -0.000001894 -0.000000771 0.000000788 + 10 1 0.000000241 -0.000003939 -0.000001574 + 11 6 -0.000014730 -0.000012035 -0.000004453 + 12 1 0.000001363 -0.000003351 -0.000000724 + 13 1 -0.000003733 -0.000001702 -0.000001151 + 14 1 -0.000003046 -0.000005741 -0.000003152 + 15 1 -0.000004117 0.000000264 -0.000004416 + 16 1 -0.000000525 -0.000003567 0.000000424 + 17 8 0.000007546 0.000007037 -0.000005970 + 18 8 0.000009891 -0.000000741 0.000017528 + 19 1 -0.000035743 0.000024046 0.000005429 + 20 8 0.000014628 0.000044469 0.000009869 + 21 7 0.000018329 -0.000048503 -0.000030843 + 22 1 0.000000223 0.000003438 0.000000445 + 23 1 -0.000003414 0.000002570 -0.000002973 + 24 1 -0.000002354 0.000003810 -0.000002616 + 25 6 0.000011616 -0.000002471 0.000016925 + 26 6 -0.000002811 0.000004027 -0.000001650 + 27 6 -0.000001863 0.000003758 -0.000002663 + 28 6 0.000004346 0.000002208 -0.000004168 + 29 6 -0.000002115 0.000000684 -0.000000058 + 30 6 -0.000003543 0.000004559 -0.000002323 + 31 1 -0.000001719 0.000003574 -0.000001382 + 32 1 0.000003403 0.000003606 0.000003400 + 33 1 0.000001444 -0.000002304 0.000000949 + 34 6 0.000007512 0.000001281 0.000010084 + 35 1 0.000004296 -0.000000038 0.000005057 + 36 1 0.000005496 -0.000001888 0.000005217 + 37 1 0.000004446 -0.000000550 0.000005310 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000048503 RMS 0.000011472 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000050278 RMS 0.000009264 + Search for a saddle point. + Step number 53 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.19254 0.00089 0.00132 0.00268 0.00381 + Eigenvalues --- 0.01062 0.01398 0.01530 0.01659 0.01777 + Eigenvalues --- 0.01844 0.01884 0.02080 0.02114 0.02247 + Eigenvalues --- 0.02377 0.02443 0.02668 0.02863 0.02884 + Eigenvalues --- 0.02895 0.03153 0.03537 0.03919 0.04012 + Eigenvalues --- 0.04127 0.04314 0.04445 0.04617 0.05120 + Eigenvalues --- 0.05409 0.05550 0.05606 0.05777 0.05915 + Eigenvalues --- 0.05980 0.06468 0.07081 0.07469 0.08875 + Eigenvalues --- 0.09304 0.10368 0.10545 0.10688 0.10807 + Eigenvalues --- 0.11277 0.11457 0.12026 0.12056 0.12317 + Eigenvalues --- 0.13356 0.14291 0.14587 0.14932 0.15999 + Eigenvalues --- 0.17100 0.17910 0.18473 0.18845 0.19038 + Eigenvalues --- 0.20557 0.21438 0.21735 0.22518 0.23273 + Eigenvalues --- 0.24295 0.24699 0.26867 0.27486 0.27531 + Eigenvalues --- 0.29771 0.30500 0.31616 0.32033 0.32487 + Eigenvalues --- 0.32615 0.32874 0.33070 0.33255 0.33366 + Eigenvalues --- 0.33543 0.33788 0.34133 0.34272 0.35202 + Eigenvalues --- 0.35405 0.35543 0.35576 0.35734 0.35778 + Eigenvalues --- 0.35821 0.36578 0.38785 0.41062 0.42246 + Eigenvalues --- 0.44482 0.45348 0.46530 0.50658 0.52481 + Eigenvalues --- 0.53599 0.60282 0.78573 1.14324 2.57432 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 R4 + 1 0.41477 0.35223 -0.32782 -0.24794 -0.21883 + R2 D11 A65 A35 D4 + 1 0.21518 -0.20048 -0.17208 -0.16180 -0.15280 + RFO step: Lambda0=3.671760289D-08 Lambda=-7.56490900D-08. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00049281 RMS(Int)= 0.00000036 + Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 + R2 2.59592 0.00002 0.00000 -0.00005 -0.00005 2.59587 + R3 2.81122 -0.00000 0.00000 -0.00000 -0.00000 2.81121 + R4 2.51374 -0.00002 0.00000 0.00005 0.00005 2.51379 + R5 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 + R6 2.77872 0.00001 0.00000 -0.00001 -0.00001 2.77871 + R7 2.78482 0.00000 0.00000 -0.00000 -0.00000 2.78482 + R8 2.89126 -0.00000 0.00000 0.00003 0.00003 2.89128 + R9 2.05948 0.00000 0.00000 -0.00000 -0.00000 2.05948 + R10 2.93574 -0.00001 0.00000 -0.00007 -0.00007 2.93567 + R11 2.88578 0.00000 0.00000 0.00000 0.00000 2.88579 + R12 2.05179 0.00000 0.00000 0.00001 0.00001 2.05180 + R13 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 + R14 2.87522 -0.00000 0.00000 -0.00000 -0.00000 2.87522 + R15 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 + R16 2.06378 0.00000 0.00000 0.00000 0.00000 2.06379 + R17 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 + R18 2.06600 -0.00000 0.00000 0.00001 0.00001 2.06600 + R19 2.31418 0.00000 0.00000 -0.00000 -0.00000 2.31417 + R20 2.40528 -0.00002 0.00000 -0.00001 -0.00001 2.40528 + R21 2.53541 -0.00000 0.00000 -0.00054 -0.00054 2.53487 + R22 2.18113 -0.00004 0.00000 0.00019 0.00019 2.18132 + R23 2.34719 0.00004 0.00000 -0.00004 -0.00004 2.34715 + R24 2.64466 0.00000 0.00000 0.00005 0.00005 2.64471 + R25 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 + R26 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 + R27 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 + R28 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 + R29 2.63460 -0.00000 0.00000 -0.00001 -0.00001 2.63459 + R30 2.62702 -0.00000 0.00000 0.00000 0.00000 2.62702 + R31 2.63058 -0.00000 0.00000 -0.00000 -0.00000 2.63058 + R32 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 + R33 2.04661 -0.00000 0.00000 -0.00001 -0.00001 2.04660 + R34 2.61937 0.00000 0.00000 0.00000 0.00000 2.61937 + R35 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 + R36 2.06456 -0.00000 0.00000 0.00001 0.00001 2.06457 + R37 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 + R38 2.05894 -0.00000 0.00000 -0.00000 -0.00000 2.05894 + A1 2.07663 0.00000 0.00000 0.00001 0.00001 2.07664 + A2 2.05615 -0.00000 0.00000 -0.00002 -0.00002 2.05614 + A3 2.13357 -0.00000 0.00000 0.00003 0.00003 2.13360 + A4 2.16258 -0.00001 0.00000 0.00004 0.00004 2.16262 + A5 2.08702 0.00000 0.00000 -0.00001 -0.00001 2.08701 + A6 2.01837 0.00000 0.00000 -0.00003 -0.00003 2.01834 + A7 2.12812 0.00001 0.00000 -0.00005 -0.00005 2.12807 + A8 2.15678 -0.00000 0.00000 0.00005 0.00005 2.15683 + A9 1.94484 -0.00000 0.00000 -0.00001 -0.00001 1.94483 + A10 1.80288 0.00000 0.00000 -0.00000 -0.00000 1.80287 + A11 1.90247 0.00000 0.00000 -0.00003 -0.00003 1.90245 + A12 2.01487 -0.00001 0.00000 0.00018 0.00018 2.01504 + A13 1.95918 -0.00000 0.00000 -0.00005 -0.00005 1.95913 + A14 1.95006 0.00001 0.00000 -0.00005 -0.00005 1.95000 + A15 1.83761 0.00000 0.00000 -0.00005 -0.00005 1.83756 + A16 1.79041 -0.00000 0.00000 -0.00004 -0.00004 1.79037 + A17 1.94106 0.00000 0.00000 0.00010 0.00010 1.94116 + A18 1.91735 -0.00000 0.00000 -0.00008 -0.00008 1.91726 + A19 1.99110 0.00000 0.00000 0.00009 0.00009 1.99120 + A20 1.92061 0.00000 0.00000 -0.00008 -0.00008 1.92054 + A21 1.90084 -0.00000 0.00000 -0.00000 -0.00000 1.90084 + A22 1.79356 0.00000 0.00000 -0.00006 -0.00006 1.79350 + A23 1.98230 -0.00000 0.00000 0.00001 0.00001 1.98231 + A24 1.92167 -0.00000 0.00000 0.00001 0.00001 1.92168 + A25 1.95400 -0.00000 0.00000 0.00006 0.00006 1.95406 + A26 1.91700 -0.00000 0.00000 -0.00004 -0.00004 1.91696 + A27 1.89367 0.00000 0.00000 0.00001 0.00001 1.89368 + A28 1.80128 -0.00000 0.00000 -0.00005 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7.347940 5.643727 4.595533 2.639065 + 36 H 4.590796 7.578383 6.278589 5.406435 3.782351 + 37 H 4.970393 6.543694 5.212881 4.517594 3.066322 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570115 0.000000 + 23 H 4.523043 4.284229 0.000000 + 24 H 5.244513 2.470031 2.474530 0.000000 + 25 C 1.399521 3.376432 3.379430 3.846128 0.000000 + 26 C 4.162968 2.145845 2.149269 1.081644 2.764485 + 27 C 2.388159 3.867067 2.136918 3.383933 1.395910 + 28 C 2.437571 2.138365 3.873373 3.387600 1.394163 + 29 C 3.688480 1.081787 3.391593 2.145469 2.394335 + 30 C 3.656639 3.390839 1.081676 2.147073 2.397466 + 31 H 2.588518 4.949878 2.483130 4.290610 2.146097 + 32 H 2.674418 2.482855 4.954069 4.290294 2.146478 + 33 H 3.314134 7.029954 7.302070 8.011898 4.459099 + 34 C 3.864097 6.030801 7.889169 7.769511 4.639796 + 35 H 3.832053 5.594997 7.809375 7.507377 4.493352 + 36 H 4.820062 6.407395 8.580470 8.264692 5.451404 + 37 H 4.166985 6.961452 8.465237 8.583792 5.184368 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405510 0.000000 + 28 C 2.409754 2.429639 0.000000 + 29 C 1.390160 2.785296 1.386112 0.000000 + 30 C 1.392043 1.383276 2.791707 2.411217 0.000000 + 31 H 3.396128 1.083016 3.402752 3.868098 2.155484 + 32 H 3.396936 3.403436 1.080916 2.156118 3.872417 + 33 H 6.981486 5.311867 5.098719 6.357960 6.529521 + 34 C 6.816020 5.925311 4.520282 5.740212 6.893660 + 35 H 6.572984 5.862922 4.186916 5.394465 6.768835 + 36 H 7.380365 6.719870 5.165842 6.255211 7.581082 + 37 H 7.585081 6.412996 5.287252 6.583035 7.510557 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284766 0.000000 + 33 H 5.237793 4.860892 0.000000 + 34 C 6.314725 3.752238 2.726722 0.000000 + 35 H 6.352064 3.272347 3.538467 1.092523 0.000000 + 36 H 7.170378 4.351971 3.431501 1.092100 1.758543 + 37 H 6.645014 4.585468 2.389580 1.089545 1.768703 + 36 37 + 36 H 0.000000 + 37 H 1.770951 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.669329 2.217951 1.197867 + 2 6 0 0.138123 2.587894 0.576788 + 3 6 0 1.243428 1.796163 0.380711 + 4 7 0 1.293238 0.502448 0.686261 + 5 6 0 2.463943 -0.327706 0.366173 + 6 6 0 2.474973 -1.368020 1.488015 + 7 6 0 0.988865 -1.546562 1.790699 + 8 6 0 0.459825 -0.121320 1.729342 + 9 1 0 -0.599844 -0.062474 1.488404 + 10 1 0 3.355996 0.298303 0.375115 + 11 6 0 2.445889 -0.994876 -1.036641 + 12 1 0 2.975879 -2.278864 1.174420 + 13 1 0 2.988609 -0.965014 2.361854 + 14 1 0 0.794017 -2.011495 2.754150 + 15 1 0 0.517238 -2.150687 1.012687 + 16 1 0 0.629110 0.411117 2.669087 + 17 8 0 3.387017 -1.744257 -1.265490 + 18 8 0 1.508911 -0.708198 -1.849018 + 19 1 0 0.376711 -0.060917 -1.535178 + 20 8 0 -0.555217 1.747969 -1.248026 + 21 7 0 -0.590860 0.506507 -1.262674 + 22 1 0 -4.633629 0.358792 0.863389 + 23 1 0 -2.725465 -3.331875 -0.181839 + 24 1 0 -4.614381 -2.111129 0.850185 + 25 6 0 -1.694456 -0.158186 -0.715941 + 26 6 0 -3.792903 -1.562606 0.409449 + 27 6 0 -1.676202 -1.553868 -0.733346 + 28 6 0 -2.757099 0.541199 -0.145553 + 29 6 0 -3.803283 -0.172510 0.417849 + 30 6 0 -2.730599 -2.250270 -0.170562 + 31 1 0 -0.839902 -2.068967 -1.189634 + 32 1 0 -2.755985 1.622043 -0.157991 + 33 1 0 2.073463 2.171744 -0.208229 + 34 6 0 0.108570 4.021715 0.181404 + 35 1 0 -0.796956 4.232707 -0.392279 + 36 1 0 0.097045 4.676018 1.055725 + 37 1 0 0.970657 4.279689 -0.432896 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4927871 0.3364647 0.2637964 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.3652379609 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.3625388944 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.3552635686 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45892 LenP2D= 93764. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000024 0.000033 0.000054 Ang= 0.01 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20015667. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2566. + Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 1277 1015. + Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2566. + Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2579 2417. + Error on total polarization charges = 0.04374 + SCF Done: E(RM062X) = -879.405138111 A.U. after 8 cycles + NFock= 8 Conv=0.46D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45892 LenP2D= 93764. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000002278 -0.000000015 0.000003030 + 2 6 0.000002295 -0.000007637 -0.000004629 + 3 6 -0.000011225 0.000004847 0.000002572 + 4 7 -0.000001564 -0.000014126 -0.000001310 + 5 6 0.000011752 0.000010137 -0.000013169 + 6 6 -0.000006008 -0.000000908 -0.000000223 + 7 6 -0.000000261 -0.000004434 -0.000000443 + 8 6 -0.000004027 -0.000000269 -0.000005751 + 9 1 -0.000001934 -0.000001386 -0.000002933 + 10 1 0.000002291 -0.000005178 0.000002842 + 11 6 -0.000011318 -0.000025812 0.000012540 + 12 1 -0.000003281 -0.000003850 -0.000003579 + 13 1 -0.000000328 -0.000007463 -0.000001583 + 14 1 -0.000002811 -0.000002800 -0.000002223 + 15 1 -0.000000581 -0.000001912 -0.000000403 + 16 1 0.000001474 -0.000003525 -0.000000081 + 17 8 0.000002413 0.000004241 -0.000003319 + 18 8 0.000005940 0.000018302 -0.000007903 + 19 1 -0.000010273 -0.000007864 0.000002119 + 20 8 0.000003790 -0.000018214 0.000007262 + 21 7 0.000007278 0.000029996 0.000005218 + 22 1 0.000000863 0.000003825 0.000000602 + 23 1 -0.000003751 0.000003763 -0.000003854 + 24 1 -0.000001779 0.000003965 -0.000001913 + 25 6 0.000002030 0.000002171 0.000002485 + 26 6 -0.000001196 0.000002978 -0.000002682 + 27 6 -0.000000160 0.000005526 -0.000000301 + 28 6 -0.000000907 0.000003681 0.000001573 + 29 6 0.000001051 0.000005187 -0.000001043 + 30 6 -0.000002739 0.000002752 -0.000002888 + 31 1 -0.000001972 0.000002040 -0.000002771 + 32 1 0.000002039 0.000003314 0.000001028 + 33 1 0.000001984 -0.000001819 0.000001865 + 34 6 0.000005031 0.000000103 0.000004762 + 35 1 0.000003917 0.000002007 0.000006100 + 36 1 0.000006067 -0.000001007 0.000005135 + 37 1 0.000003625 -0.000000619 0.000003870 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000029996 RMS 0.000006433 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000074995 RMS 0.000010688 + Search for a saddle point. + Step number 54 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 12 13 14 15 + 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 50 51 52 + 53 54 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.18501 0.00060 0.00129 0.00289 0.00332 + Eigenvalues --- 0.01030 0.01355 0.01562 0.01652 0.01782 + Eigenvalues --- 0.01829 0.01884 0.02078 0.02108 0.02244 + Eigenvalues --- 0.02377 0.02442 0.02668 0.02863 0.02880 + Eigenvalues --- 0.02892 0.03124 0.03546 0.03920 0.04033 + Eigenvalues --- 0.04134 0.04307 0.04465 0.04595 0.05138 + Eigenvalues --- 0.05410 0.05551 0.05606 0.05786 0.05913 + Eigenvalues --- 0.05979 0.06448 0.07081 0.07470 0.08875 + Eigenvalues --- 0.09309 0.10370 0.10550 0.10693 0.10808 + Eigenvalues --- 0.11282 0.11483 0.12030 0.12057 0.12317 + Eigenvalues --- 0.13364 0.14293 0.14595 0.14939 0.15995 + Eigenvalues --- 0.17100 0.17911 0.18469 0.18845 0.19039 + Eigenvalues --- 0.20562 0.21449 0.21755 0.22518 0.23274 + Eigenvalues --- 0.24291 0.24698 0.26865 0.27486 0.27537 + Eigenvalues --- 0.29764 0.30493 0.31607 0.32029 0.32488 + Eigenvalues --- 0.32615 0.32870 0.33068 0.33241 0.33366 + Eigenvalues --- 0.33543 0.33788 0.34133 0.34271 0.35200 + Eigenvalues --- 0.35405 0.35543 0.35577 0.35734 0.35778 + Eigenvalues --- 0.35821 0.36576 0.38760 0.41061 0.42188 + Eigenvalues --- 0.44434 0.45338 0.46527 0.50658 0.52501 + Eigenvalues --- 0.53587 0.60291 0.78572 1.14516 2.57542 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 R4 + 1 0.40487 0.35201 -0.32329 -0.22030 -0.21916 + R2 D11 A65 D17 A35 + 1 0.21559 -0.20594 -0.18380 0.16995 -0.15886 + RFO step: Lambda0=7.744891395D-09 Lambda=-4.56212259D-08. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00036118 RMS(Int)= 0.00000015 + Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 + R2 2.59587 -0.00000 0.00000 -0.00000 -0.00000 2.59587 + R3 2.81121 0.00000 0.00000 0.00000 0.00000 2.81122 + R4 2.51379 0.00000 0.00000 0.00000 0.00000 2.51379 + R5 2.05004 0.00000 0.00000 -0.00000 -0.00000 2.05004 + R6 2.77871 0.00000 0.00000 -0.00000 -0.00000 2.77870 + R7 2.78482 -0.00000 0.00000 -0.00000 -0.00000 2.78482 + R8 2.89128 0.00000 0.00000 -0.00001 -0.00001 2.89128 + R9 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 + R10 2.93567 -0.00002 0.00000 0.00002 0.00002 2.93569 + R11 2.88579 -0.00000 0.00000 -0.00000 -0.00000 2.88578 + R12 2.05180 0.00000 0.00000 -0.00000 -0.00000 2.05180 + R13 2.06130 -0.00000 0.00000 -0.00000 -0.00000 2.06130 + R14 2.87522 -0.00000 0.00000 0.00001 0.00001 2.87523 + R15 2.05482 -0.00000 0.00000 0.00000 0.00000 2.05482 + R16 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06378 + R17 2.05660 0.00000 0.00000 -0.00000 -0.00000 2.05660 + R18 2.06600 0.00000 0.00000 -0.00000 -0.00000 2.06600 + R19 2.31417 -0.00000 0.00000 -0.00000 -0.00000 2.31417 + R20 2.40528 -0.00001 0.00000 0.00002 0.00002 2.40530 + R21 2.53487 0.00000 0.00000 0.00010 0.00010 2.53497 + R22 2.18132 0.00000 0.00000 -0.00001 -0.00001 2.18132 + R23 2.34715 -0.00002 0.00000 -0.00002 -0.00002 2.34714 + R24 2.64471 -0.00000 0.00000 -0.00001 -0.00001 2.64470 + R25 2.04428 -0.00000 0.00000 0.00000 0.00000 2.04428 + R26 2.04407 -0.00000 0.00000 -0.00000 -0.00000 2.04407 + R27 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 + R28 2.63789 -0.00000 0.00000 -0.00000 -0.00000 2.63789 + R29 2.63459 0.00000 0.00000 0.00000 0.00000 2.63459 + R30 2.62702 0.00000 0.00000 0.00000 0.00000 2.62702 + R31 2.63058 0.00000 0.00000 0.00000 0.00000 2.63058 + R32 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 + R33 2.04660 0.00000 0.00000 0.00000 0.00000 2.04661 + R34 2.61937 -0.00000 0.00000 -0.00000 -0.00000 2.61937 + R35 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 + R36 2.06457 0.00000 0.00000 -0.00001 -0.00001 2.06455 + R37 2.06377 0.00000 0.00000 0.00001 0.00001 2.06378 + R38 2.05894 -0.00000 0.00000 0.00000 0.00000 2.05894 + A1 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 + A2 2.05614 -0.00000 0.00000 0.00000 0.00000 2.05614 + A3 2.13360 -0.00000 0.00000 -0.00001 -0.00001 2.13359 + A4 2.16262 -0.00000 0.00000 -0.00002 -0.00002 2.16261 + A5 2.08701 0.00000 0.00000 0.00000 0.00000 2.08702 + A6 2.01834 0.00000 0.00000 0.00001 0.00001 2.01835 + A7 2.12807 0.00001 0.00000 0.00001 0.00001 2.12808 + A8 2.15683 -0.00001 0.00000 -0.00005 -0.00005 2.15678 + A9 1.94483 -0.00000 0.00000 0.00002 0.00002 1.94485 + A10 1.80287 0.00000 0.00000 0.00000 0.00000 1.80287 + A11 1.90245 0.00001 0.00000 0.00003 0.00003 1.90248 + A12 2.01504 -0.00003 0.00000 -0.00008 -0.00008 2.01497 + A13 1.95913 -0.00001 0.00000 0.00001 0.00001 1.95914 + A14 1.95000 0.00002 0.00000 0.00001 0.00001 1.95001 + A15 1.83756 0.00001 0.00000 0.00002 0.00002 1.83758 + A16 1.79037 -0.00000 0.00000 0.00003 0.00003 1.79040 + A17 1.94116 0.00000 0.00000 -0.00006 -0.00006 1.94110 + A18 1.91726 -0.00000 0.00000 0.00005 0.00005 1.91731 + A19 1.99120 -0.00000 0.00000 -0.00005 -0.00005 1.99114 + A20 1.92054 0.00001 0.00000 0.00004 0.00004 1.92058 + A21 1.90084 -0.00000 0.00000 -0.00001 -0.00001 1.90083 + A22 1.79350 0.00000 0.00000 0.00004 0.00004 1.79354 + A23 1.98231 0.00000 0.00000 -0.00002 -0.00002 1.98229 + A24 1.92168 -0.00000 0.00000 0.00001 0.00001 1.92169 + A25 1.95406 0.00000 0.00000 -0.00004 -0.00004 1.95402 + A26 1.91696 -0.00000 0.00000 0.00003 0.00003 1.91699 + A27 1.89368 0.00000 0.00000 -0.00001 -0.00001 1.89367 + A28 1.80123 0.00000 0.00000 0.00004 0.00004 1.80127 + A29 1.95096 0.00000 0.00000 -0.00001 -0.00001 1.95095 + A30 1.89094 -0.00000 0.00000 -0.00002 -0.00002 1.89093 + A31 1.98028 -0.00000 0.00000 -0.00002 -0.00002 1.98026 + A32 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 + A33 1.89097 0.00000 0.00000 0.00001 0.00001 1.89098 + A34 2.00713 0.00003 0.00000 0.00003 0.00003 2.00717 + A35 2.08079 -0.00007 0.00000 -0.00006 -0.00006 2.08073 + A36 2.19480 0.00004 0.00000 0.00002 0.00002 2.19482 + A37 2.19038 -0.00007 0.00000 -0.00012 -0.00012 2.19025 + A38 2.06016 -0.00001 0.00000 -0.00006 -0.00006 2.06010 + A39 2.11735 0.00001 0.00000 0.00008 0.00008 2.11743 + A40 2.08603 -0.00000 0.00000 0.00000 0.00000 2.08603 + A41 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04843 + A42 2.12071 -0.00000 0.00000 0.00000 0.00000 2.12071 + A43 2.11372 0.00000 0.00000 0.00000 0.00000 2.11372 + A44 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 + A45 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 + A46 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 + A47 2.08096 -0.00000 0.00000 0.00000 0.00000 2.08096 + A48 2.08391 0.00000 0.00000 0.00000 0.00000 2.08391 + A49 2.11831 0.00000 0.00000 -0.00001 -0.00001 2.11831 + A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 + A51 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 + A52 2.11802 0.00000 0.00000 0.00000 0.00000 2.11802 + A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 + A54 2.08731 0.00000 0.00000 -0.00000 -0.00000 2.08731 + A55 2.10225 -0.00000 0.00000 0.00000 0.00000 2.10225 + A56 2.09662 -0.00000 0.00000 -0.00000 -0.00000 2.09662 + A57 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 + A58 2.09729 -0.00000 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--------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.292065 2.315283 1.168485 + 2 6 0 0.483178 2.591111 0.463154 + 3 6 0 1.486060 1.692600 0.191331 + 4 7 0 1.444130 0.407777 0.533402 + 5 6 0 2.496373 -0.538236 0.133403 + 6 6 0 2.517912 -1.547410 1.283184 + 7 6 0 1.057516 -1.575369 1.728685 + 8 6 0 0.659911 -0.107927 1.669503 + 9 1 0 -0.407855 0.046218 1.526239 + 10 1 0 3.439587 -0.000587 0.038493 + 11 6 0 2.281839 -1.234277 -1.238775 + 12 1 0 2.899402 -2.509376 0.954590 + 13 1 0 3.148254 -1.174576 2.091572 + 14 1 0 0.913508 -1.995923 2.721036 + 15 1 0 0.459343 -2.150312 1.018524 + 16 1 0 0.967072 0.428466 2.571277 + 17 8 0 3.122363 -2.076242 -1.529076 + 18 8 0 1.302603 -0.878093 -1.969747 + 19 1 0 0.270688 -0.118201 -1.573256 + 20 8 0 -0.456777 1.778056 -1.260478 + 21 7 0 -0.609236 0.545756 -1.230752 + 22 1 0 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2.471723 1.473661 2.432563 + 9 H 2.300011 2.898374 2.842440 2.132205 3.273549 + 10 H 4.534905 3.954439 2.589694 2.096079 1.089829 + 11 C 5.001925 4.556899 3.353368 2.557089 1.553502 + 12 H 5.788657 5.665211 4.498523 3.287095 2.173056 + 13 H 4.986682 4.892317 3.820275 2.799245 2.159700 + 14 H 4.738177 5.130702 4.509150 3.293187 3.365436 + 15 H 4.530855 4.773898 4.062804 2.783697 2.744398 + 16 H 2.667082 3.058654 2.744362 2.093071 3.035869 + 17 O 6.182285 5.720005 4.454375 3.638767 2.349715 + 18 O 4.752801 4.315766 3.363388 2.817666 2.442094 + 19 H 3.708865 3.395952 2.805334 2.468122 2.835981 + 20 O 2.493111 2.124966 2.426863 2.951121 4.003649 + 21 N 2.998026 2.871613 2.779898 2.710644 3.561006 + 22 H 4.391382 5.274534 6.069607 5.931464 7.148262 + 23 H 6.076833 6.619378 6.508716 5.621743 6.021200 + 24 H 5.867109 6.688792 7.056969 6.462051 7.315691 + 25 C 3.218434 3.545339 3.694990 3.365854 4.300323 + 26 C 4.966787 5.718915 6.053627 5.496390 6.377815 + 27 C 4.355149 4.707471 4.581128 3.880748 4.455667 + 28 C 2.995805 3.618401 4.225723 4.135215 5.317738 + 29 C 4.017938 4.814482 5.417281 5.148170 6.269564 + 30 C 5.107200 5.673937 5.698170 4.949954 5.564875 + 31 H 4.909530 5.075473 4.662984 3.831364 4.045563 + 32 H 2.559018 3.138370 4.039471 4.285417 5.597054 + 33 H 3.082557 2.129548 1.084836 2.048276 2.594182 + 34 C 2.211766 1.487633 2.506126 3.747464 4.949688 + 35 H 2.569486 2.125768 3.271000 4.410123 5.657808 + 36 H 2.579051 2.142744 3.171884 4.356989 5.577598 + 37 H 3.098335 2.138854 2.627659 3.952761 4.908883 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527092 0.000000 + 8 C 2.381915 1.521505 0.000000 + 9 H 3.340485 2.194958 1.088306 0.000000 + 10 H 2.188927 3.318275 3.224642 4.125335 0.000000 + 11 C 2.552265 3.228177 3.515308 4.064409 2.119854 + 12 H 1.085765 2.205478 3.360562 4.218506 2.724895 + 13 H 1.090793 2.159516 2.740024 3.802085 2.382910 + 14 H 2.200613 1.087367 2.175905 2.709960 4.190284 + 15 H 2.161306 1.092108 2.152983 2.415482 3.803109 + 16 H 2.822831 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6.468708 7.139413 7.109426 5.475652 4.789561 + 30 C 5.396354 5.863110 6.385755 4.586814 3.458491 + 31 H 3.460014 4.493653 5.337543 4.269501 2.588481 + 32 H 5.889072 7.060576 6.785980 5.855998 5.130844 + 33 H 3.294464 4.746957 4.157100 5.283088 4.753794 + 34 C 5.666914 6.993128 6.157555 6.594402 6.241786 + 35 H 6.186074 7.687230 6.995230 7.170717 6.667498 + 36 H 6.484596 7.527553 6.471499 6.934528 6.839866 + 37 H 5.510097 7.044118 6.276353 7.054580 6.606627 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.266093 0.000000 + 18 O 4.737148 2.222898 0.000000 + 19 H 4.238036 3.459469 1.341450 0.000000 + 20 O 4.304774 5.266688 3.263987 2.054952 0.000000 + 21 N 4.117514 4.570416 2.495714 1.154303 1.242050 + 22 H 5.564243 8.560502 6.799288 5.570754 4.798054 + 23 H 5.778237 6.406904 5.253397 4.706867 5.625953 + 24 H 6.096179 8.284020 6.837716 5.899568 5.980953 + 25 C 4.144892 5.351314 3.442338 2.229467 2.283496 + 26 C 5.343666 7.374498 5.826194 4.839709 4.918294 + 27 C 4.555182 5.094176 3.479600 2.662049 3.524699 + 28 C 4.405166 6.650254 4.760649 3.480612 2.742265 + 29 C 5.005489 7.549870 5.800745 4.615144 4.124714 + 30 C 5.141212 6.234838 4.813822 4.038711 4.677497 + 31 H 4.816122 4.239417 2.793897 2.373173 3.827967 + 32 H 4.573685 7.091911 5.145898 3.813535 2.459161 + 33 H 3.669344 4.264068 3.361946 3.102251 2.858332 + 34 C 4.415097 6.789144 5.334109 4.436835 2.766440 + 35 H 5.099466 7.348862 5.644191 4.596079 2.639613 + 36 H 4.590321 7.578214 6.278082 5.406277 3.782449 + 37 H 4.970419 6.544008 5.212097 4.516953 3.065475 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570109 0.000000 + 23 H 4.523031 4.284230 0.000000 + 24 H 5.244501 2.470032 2.474530 0.000000 + 25 C 1.399513 3.376430 3.379429 3.846126 0.000000 + 26 C 4.162957 2.145847 2.149269 1.081643 2.764483 + 27 C 2.388146 3.867067 2.136919 3.383932 1.395909 + 28 C 2.437569 2.138362 3.873375 3.387599 1.394165 + 29 C 3.688473 1.081787 3.391594 2.145469 2.394333 + 30 C 3.656627 3.390841 1.081675 2.147073 2.397466 + 31 H 2.588510 4.949880 2.483128 4.290609 2.146101 + 32 H 2.674421 2.482853 4.954070 4.290294 2.146479 + 33 H 3.314042 7.030026 7.301972 8.011878 4.459068 + 34 C 3.863975 6.030705 7.888964 7.769335 4.639662 + 35 H 3.832470 5.594429 7.809298 7.506977 4.493440 + 36 H 4.820100 6.408135 8.580594 8.265128 5.451637 + 37 H 4.166255 6.960924 8.464624 8.583220 5.183696 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405508 0.000000 + 28 C 2.409753 2.429640 0.000000 + 29 C 1.390161 2.785296 1.386110 0.000000 + 30 C 1.392044 1.383276 2.791709 2.411219 0.000000 + 31 H 3.396127 1.083019 3.402757 3.868100 2.155483 + 32 H 3.396936 3.403436 1.080915 2.156118 3.872418 + 33 H 6.981467 5.311770 5.098766 6.357996 6.529449 + 34 C 6.815852 5.925130 4.520185 5.740088 6.893472 + 35 H 6.572674 5.863009 4.186695 5.394068 6.768733 + 36 H 7.380767 6.719962 5.166378 6.255786 7.581282 + 37 H 7.584487 6.412342 5.286629 6.582456 7.509935 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284770 0.000000 + 33 H 5.237643 4.861009 0.000000 + 34 C 6.314538 3.752226 2.726715 0.000000 + 35 H 6.352313 3.272056 3.539004 1.092515 0.000000 + 36 H 7.170306 4.352733 3.430861 1.092105 1.758540 + 37 H 6.644364 4.584874 2.389665 1.089546 1.768711 + 36 37 + 36 H 0.000000 + 37 H 1.770950 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.669603 2.217667 1.197889 + 2 6 0 0.137770 2.587791 0.576814 + 3 6 0 1.243208 1.796268 0.380657 + 4 7 0 1.293236 0.502543 0.686130 + 5 6 0 2.464071 -0.327408 0.366002 + 6 6 0 2.475435 -1.367598 1.487951 + 7 6 0 0.989411 -1.546428 1.790868 + 8 6 0 0.459955 -0.121347 1.729242 + 9 1 0 -0.599714 -0.062875 1.488218 + 10 1 0 3.356014 0.298761 0.374743 + 11 6 0 2.445872 -0.994720 -1.036756 + 12 1 0 2.976430 -2.278379 1.174315 + 13 1 0 2.989163 -0.964473 2.361680 + 14 1 0 0.794823 -2.011139 2.754479 + 15 1 0 0.517839 -2.150911 1.013103 + 16 1 0 0.629014 0.411287 2.668913 + 17 8 0 3.386698 -1.744516 -1.265477 + 18 8 0 1.509175 -0.707525 -1.849288 + 19 1 0 0.376685 -0.060769 -1.535185 + 20 8 0 -0.555430 1.747949 -1.247910 + 21 7 0 -0.590946 0.506493 -1.262570 + 22 1 0 -4.633829 0.358324 0.863233 + 23 1 0 -2.725020 -3.332127 -0.181584 + 24 1 0 -4.614170 -2.111596 0.850265 + 25 6 0 -1.694494 -0.158319 -0.715904 + 26 6 0 -3.792765 -1.562979 0.409509 + 27 6 0 -1.676008 -1.553998 -0.733176 + 28 6 0 -2.757282 0.540946 -0.145634 + 29 6 0 -3.803375 -0.172883 0.417781 + 30 6 0 -2.730324 -2.250523 -0.170395 + 31 1 0 -0.839598 -2.069007 -1.189371 + 32 1 0 -2.756357 1.621789 -0.158195 + 33 1 0 2.073151 2.172020 -0.208303 + 34 6 0 0.107986 4.021644 0.181558 + 35 1 0 -0.798130 4.232814 -0.391112 + 36 1 0 0.097520 4.675894 1.055938 + 37 1 0 0.969452 4.279521 -0.433655 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4927884 0.3364614 0.2637954 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.3659311706 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.3632321126 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.3559562849 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45892 LenP2D= 93764. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000002 -0.000020 -0.000053 Ang= -0.01 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20046675. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 2585. + Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 2585 2481. + Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 2585. + Iteration 1 A^-1*A deviation from orthogonality is 3.99D-15 for 2577 2255. + Error on total polarization charges = 0.04374 + SCF Done: E(RM062X) = -879.405138048 A.U. after 6 cycles + NFock= 6 Conv=0.89D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45892 LenP2D= 93764. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000004524 0.000001151 0.000006468 + 2 6 -0.000007965 -0.000002833 -0.000007860 + 3 6 0.000001185 -0.000007974 0.000002624 + 4 7 0.000002881 0.000004249 0.000001170 + 5 6 -0.000004195 -0.000004644 -0.000007794 + 6 6 -0.000001298 -0.000005450 -0.000002354 + 7 6 -0.000000961 -0.000002351 -0.000000785 + 8 6 -0.000001589 -0.000002021 -0.000001189 + 9 1 -0.000001513 -0.000000555 0.000000169 + 10 1 0.000000682 -0.000003825 0.000000338 + 11 6 -0.000008826 -0.000011096 0.000002339 + 12 1 -0.000001102 -0.000003855 -0.000001308 + 13 1 -0.000002252 -0.000003612 -0.000001711 + 14 1 -0.000003456 -0.000005196 -0.000003179 + 15 1 -0.000001891 0.000000077 -0.000003075 + 16 1 0.000001004 -0.000003721 0.000000138 + 17 8 0.000001992 0.000002765 -0.000004098 + 18 8 0.000005256 0.000006706 0.000004182 + 19 1 -0.000014303 0.000006462 0.000001186 + 20 8 0.000007069 0.000011064 0.000007029 + 21 7 0.000007457 -0.000007735 -0.000010610 + 22 1 0.000000552 0.000003617 0.000000536 + 23 1 -0.000003468 0.000003254 -0.000003315 + 24 1 -0.000002134 0.000003886 -0.000002353 + 25 6 0.000005431 0.000000420 0.000008837 + 26 6 -0.000001695 0.000003640 -0.000002074 + 27 6 -0.000001450 0.000004004 -0.000002044 + 28 6 0.000001348 0.000003171 -0.000001403 + 29 6 -0.000000454 0.000003009 -0.000000318 + 30 6 -0.000002977 0.000003451 -0.000002535 + 31 1 -0.000002008 0.000002820 -0.000002164 + 32 1 0.000002762 0.000003268 0.000002590 + 33 1 0.000002050 -0.000001986 0.000001813 + 34 6 0.000005503 0.000000549 0.000006197 + 35 1 0.000004719 0.000000888 0.000004274 + 36 1 0.000004353 -0.000001306 0.000005095 + 37 1 0.000004767 -0.000000289 0.000005184 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000014303 RMS 0.000004388 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000042414 RMS 0.000006243 + Search for a saddle point. + Step number 55 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.18501 0.00060 0.00129 0.00289 0.00332 + Eigenvalues --- 0.01030 0.01355 0.01562 0.01652 0.01782 + Eigenvalues --- 0.01829 0.01884 0.02078 0.02108 0.02244 + Eigenvalues --- 0.02377 0.02442 0.02668 0.02863 0.02880 + Eigenvalues --- 0.02892 0.03124 0.03546 0.03920 0.04033 + Eigenvalues --- 0.04134 0.04307 0.04465 0.04595 0.05138 + Eigenvalues --- 0.05410 0.05551 0.05606 0.05786 0.05913 + Eigenvalues --- 0.05979 0.06448 0.07081 0.07470 0.08875 + Eigenvalues --- 0.09309 0.10370 0.10550 0.10693 0.10808 + Eigenvalues --- 0.11282 0.11483 0.12030 0.12057 0.12317 + Eigenvalues --- 0.13364 0.14293 0.14595 0.14939 0.15995 + Eigenvalues --- 0.17100 0.17910 0.18469 0.18845 0.19039 + Eigenvalues --- 0.20562 0.21449 0.21755 0.22518 0.23275 + Eigenvalues --- 0.24291 0.24698 0.26865 0.27486 0.27537 + Eigenvalues --- 0.29764 0.30493 0.31607 0.32029 0.32488 + Eigenvalues --- 0.32615 0.32870 0.33068 0.33241 0.33366 + Eigenvalues --- 0.33543 0.33788 0.34133 0.34271 0.35200 + Eigenvalues --- 0.35405 0.35543 0.35577 0.35734 0.35778 + Eigenvalues --- 0.35821 0.36576 0.38760 0.41061 0.42188 + Eigenvalues --- 0.44434 0.45338 0.46527 0.50658 0.52501 + Eigenvalues --- 0.53587 0.60291 0.78572 1.14515 2.57541 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 R4 + 1 0.40487 0.35201 -0.32329 -0.22029 -0.21916 + R2 D11 A65 D17 A35 + 1 0.21559 -0.20594 -0.18380 0.16995 -0.15887 + RFO step: Lambda0=9.293783881D-09 Lambda=-1.50290383D-08. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00034702 RMS(Int)= 0.00000014 + Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 + R2 2.59587 0.00000 0.00000 -0.00008 -0.00008 2.59579 + R3 2.81122 0.00000 0.00000 0.00000 0.00000 2.81122 + R4 2.51379 -0.00001 0.00000 0.00006 0.00006 2.51385 + R5 2.05004 0.00000 0.00000 0.00000 0.00000 2.05004 + R6 2.77870 0.00000 0.00000 0.00000 0.00000 2.77871 + R7 2.78482 0.00000 0.00000 -0.00001 -0.00001 2.78480 + R8 2.89128 -0.00000 0.00000 0.00002 0.00002 2.89129 + R9 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 + R10 2.93569 -0.00001 0.00000 -0.00007 -0.00007 2.93562 + R11 2.88578 0.00000 0.00000 -0.00001 -0.00001 2.88577 + R12 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 + R13 2.06130 -0.00000 0.00000 0.00000 0.00000 2.06130 + R14 2.87523 -0.00000 0.00000 -0.00000 -0.00000 2.87523 + R15 2.05482 -0.00000 0.00000 -0.00000 -0.00000 2.05482 + R16 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 + R17 2.05660 0.00000 0.00000 0.00001 0.00001 2.05661 + R18 2.06600 -0.00000 0.00000 0.00001 0.00001 2.06601 + R19 2.31417 0.00000 0.00000 -0.00001 -0.00001 2.31416 + R20 2.40530 -0.00001 0.00000 0.00003 0.00003 2.40533 + R21 2.53497 -0.00000 0.00000 -0.00039 -0.00039 2.53458 + R22 2.18132 -0.00001 0.00000 0.00020 0.00020 2.18152 + R23 2.34714 0.00001 0.00000 -0.00010 -0.00010 2.34704 + R24 2.64470 -0.00000 0.00000 0.00004 0.00004 2.64473 + R25 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 + R26 2.04407 0.00000 0.00000 -0.00000 -0.00000 2.04407 + R27 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 + R28 2.63789 -0.00000 0.00000 -0.00002 -0.00002 2.63787 + R29 2.63459 -0.00000 0.00000 -0.00001 -0.00001 2.63458 + R30 2.62702 -0.00000 0.00000 0.00001 0.00001 2.62703 + R31 2.63058 -0.00000 0.00000 -0.00000 -0.00000 2.63058 + R32 2.61401 0.00000 0.00000 0.00001 0.00001 2.61402 + R33 2.04661 -0.00000 0.00000 0.00000 0.00000 2.04661 + R34 2.61937 0.00000 0.00000 -0.00001 -0.00001 2.61936 + R35 2.04263 0.00000 0.00000 0.00000 0.00000 2.04264 + R36 2.06455 -0.00000 0.00000 0.00002 0.00002 2.06457 + R37 2.06378 0.00000 0.00000 -0.00001 -0.00001 2.06377 + R38 2.05894 -0.00000 0.00000 -0.00000 -0.00000 2.05894 + A1 2.07664 0.00000 0.00000 0.00002 0.00002 2.07665 + A2 2.05614 -0.00000 0.00000 -0.00001 -0.00001 2.05613 + A3 2.13359 -0.00000 0.00000 0.00002 0.00002 2.13361 + A4 2.16261 -0.00000 0.00000 0.00006 0.00006 2.16266 + A5 2.08702 0.00000 0.00000 -0.00001 -0.00001 2.08701 + A6 2.01835 0.00000 0.00000 -0.00003 -0.00003 2.01831 + A7 2.12808 0.00000 0.00000 -0.00003 -0.00003 2.12806 + A8 2.15678 -0.00000 0.00000 -0.00002 -0.00002 2.15676 + A9 1.94485 -0.00000 0.00000 -0.00001 -0.00001 1.94484 + A10 1.80287 0.00000 0.00000 -0.00002 -0.00002 1.80286 + A11 1.90248 0.00000 0.00000 0.00004 0.00004 1.90251 + A12 2.01497 -0.00002 0.00000 0.00003 0.00003 2.01499 + A13 1.95914 -0.00000 0.00000 -0.00005 -0.00005 1.95910 + A14 1.95001 0.00001 0.00000 0.00001 0.00001 1.95002 + A15 1.83758 0.00000 0.00000 -0.00000 -0.00000 1.83758 + A16 1.79040 -0.00000 0.00000 -0.00003 -0.00003 1.79037 + A17 1.94110 0.00000 0.00000 0.00005 0.00005 1.94116 + A18 1.91731 -0.00000 0.00000 -0.00005 -0.00005 1.91726 + A19 1.99114 -0.00000 0.00000 0.00006 0.00006 1.99120 + A20 1.92058 0.00000 0.00000 -0.00003 -0.00003 1.92055 + A21 1.90083 -0.00000 0.00000 -0.00001 -0.00001 1.90082 + A22 1.79354 0.00000 0.00000 -0.00006 -0.00006 1.79348 + A23 1.98229 -0.00000 0.00000 0.00006 0.00006 1.98234 + A24 1.92169 -0.00000 0.00000 -0.00003 -0.00003 1.92166 + A25 1.95402 0.00000 0.00000 0.00005 0.00005 1.95407 + A26 1.91699 -0.00000 0.00000 -0.00002 -0.00002 1.91697 + A27 1.89367 0.00000 0.00000 -0.00000 -0.00000 1.89367 + A28 1.80127 -0.00000 0.00000 -0.00003 -0.00003 1.80123 + A29 1.95095 0.00000 0.00000 0.00002 0.00002 1.95097 + A30 1.89093 -0.00000 0.00000 0.00001 0.00001 1.89093 + A31 1.98026 -0.00000 0.00000 0.00004 0.00004 1.98030 + A32 1.94732 0.00000 0.00000 -0.00004 -0.00004 1.94728 + A33 1.89098 0.00000 0.00000 0.00000 0.00000 1.89098 + A34 2.00717 0.00002 0.00000 0.00003 0.00003 2.00720 + A35 2.08073 -0.00004 0.00000 -0.00002 -0.00002 2.08072 + A36 2.19482 0.00002 0.00000 -0.00002 -0.00002 2.19480 + A37 2.19025 -0.00004 0.00000 -0.00002 -0.00002 2.19024 + A38 2.06010 -0.00000 0.00000 0.00004 0.00004 2.06014 + A39 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 + A40 2.08603 0.00000 0.00000 -0.00004 -0.00004 2.08600 + A41 2.04843 0.00000 0.00000 -0.00000 -0.00000 2.04843 + A42 2.12071 -0.00000 0.00000 -0.00002 -0.00002 2.12069 + A43 2.11372 0.00000 0.00000 0.00002 0.00002 2.11374 + A44 2.09320 0.00000 0.00000 -0.00001 -0.00001 2.09319 + A45 2.09305 0.00000 0.00000 -0.00001 -0.00001 2.09304 + A46 2.09693 -0.00000 0.00000 0.00001 0.00001 2.09694 + A47 2.08096 -0.00000 0.00000 -0.00001 -0.00001 2.08095 + A48 2.08391 -0.00000 0.00000 0.00000 0.00000 2.08391 + A49 2.11831 0.00000 0.00000 0.00001 0.00001 2.11831 + A50 2.07519 0.00000 0.00000 -0.00001 -0.00001 2.07518 + A51 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08992 + A52 2.11802 0.00000 0.00000 0.00002 0.00002 2.11804 + A53 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 + A54 2.08731 0.00000 0.00000 0.00001 0.00001 2.08732 + A55 2.10225 -0.00000 0.00000 -0.00001 -0.00001 2.10224 + A56 2.09662 -0.00000 0.00000 0.00000 0.00000 2.09663 + A57 2.08927 0.00000 0.00000 0.00001 0.00001 2.08928 + A58 2.09729 0.00000 0.00000 -0.00001 -0.00001 2.09728 + A59 1.92003 -0.00000 0.00000 0.00001 0.00001 1.92004 + A60 1.94430 0.00000 0.00000 -0.00000 -0.00000 1.94430 + A61 1.94155 0.00000 0.00000 0.00002 0.00002 1.94157 + A62 1.87123 0.00000 0.00000 -0.00001 -0.00001 1.87122 + A63 1.89024 0.00000 0.00000 -0.00002 -0.00002 1.89023 + A64 1.89428 -0.00000 0.00000 0.00000 0.00000 1.89428 + A65 3.13198 -0.00003 0.00000 -0.00011 -0.00011 3.13186 + A66 3.13566 0.00000 0.00000 -0.00020 -0.00020 3.13546 + D1 0.23509 0.00000 0.00000 -0.00010 -0.00010 0.23500 + D2 -3.10140 0.00000 0.00000 -0.00000 -0.00000 -3.10141 + D3 -3.10693 -0.00000 0.00000 0.00004 0.00004 -3.10689 + D4 -0.16024 -0.00000 0.00000 0.00014 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0.000450 YES + RMS Force 0.000006 0.000300 YES + Maximum Displacement 0.002177 0.001800 NO + RMS Displacement 0.000347 0.001200 YES + Predicted change in Energy=-2.867630D-09 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.292108 2.315296 1.168573 + 2 6 0 0.483146 2.591132 0.463251 + 3 6 0 1.485925 1.692605 0.191308 + 4 7 0 1.444026 0.407728 0.533308 + 5 6 0 2.496370 -0.538183 0.133331 + 6 6 0 2.517923 -1.547378 1.283106 + 7 6 0 1.057484 -1.575478 1.728437 + 8 6 0 0.659903 -0.108024 1.669445 + 9 1 0 -0.407876 0.046200 1.526337 + 10 1 0 3.439571 -0.000492 0.038516 + 11 6 0 2.282004 -1.234198 -1.238842 + 12 1 0 2.899621 -2.509294 0.954603 + 13 1 0 3.148101 -1.174406 2.091562 + 14 1 0 0.913315 -1.996257 2.720669 + 15 1 0 0.459434 -2.150269 1.018050 + 16 1 0 0.967215 0.428247 2.571245 + 17 8 0 3.122827 -2.075797 -1.529314 + 18 8 0 1.302627 -0.878238 -1.969764 + 19 1 0 0.270785 -0.118611 -1.573280 + 20 8 0 -0.456732 1.777736 -1.260720 + 21 7 0 -0.609175 0.545491 -1.230789 + 22 1 0 -4.426225 0.838014 1.265309 + 23 1 0 -2.979179 -3.042996 0.170566 + 24 1 0 -4.638697 -1.621942 1.332404 + 25 6 0 -1.712552 0.003212 -0.562070 + 26 6 0 -3.815557 -1.165635 0.799321 + 27 6 0 -1.826237 -1.387781 -0.534730 + 28 6 0 -2.645934 0.814984 0.080979 + 29 6 0 -3.695436 0.218840 0.762485 + 30 6 0 -2.882329 -1.965938 0.146344 + 31 1 0 -1.089080 -1.991665 -1.049370 + 32 1 0 -2.545235 1.890110 0.032579 + 33 1 0 2.287132 1.972662 -0.484345 + 34 6 0 0.549608 4.011299 0.025341 + 35 1 0 -0.383055 4.294357 -0.468244 + 36 1 0 0.682855 4.684450 0.874929 + 37 1 0 1.369203 4.170641 -0.674646 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083782 0.000000 + 3 C 2.122309 1.373634 0.000000 + 4 N 2.656415 2.386514 1.330274 0.000000 + 5 C 4.121854 3.735576 2.449648 1.470428 0.000000 + 6 C 4.778038 4.683988 3.571349 2.353273 1.530007 + 7 C 4.156077 4.392175 3.636853 2.347521 2.385526 + 8 C 2.651354 2.961687 2.471733 1.473653 2.432548 + 9 H 2.300043 2.898405 2.842435 2.132217 3.273624 + 10 H 4.534901 3.954411 2.589721 2.096106 1.089830 + 11 C 5.002061 4.556991 3.353394 2.557078 1.553464 + 12 H 5.788747 5.665256 4.498568 3.287137 2.173103 + 13 H 4.986478 4.892101 3.820150 2.799138 2.159676 + 14 H 4.738305 5.130801 4.509241 3.293227 3.365466 + 15 H 4.530866 4.773809 4.062619 2.783478 2.744204 + 16 H 2.667272 3.058763 2.744406 2.093074 3.035742 + 17 O 6.182401 5.720005 4.454306 3.638775 2.349701 + 18 O 4.752999 4.315975 3.363490 2.817636 2.442062 + 19 H 3.709247 3.396360 2.805502 2.468044 2.835805 + 20 O 2.493499 2.125338 2.426840 2.950990 4.003458 + 21 N 2.998280 2.871861 2.779870 2.710471 3.560840 + 22 H 4.391201 5.274338 6.069376 5.931342 7.148259 + 23 H 6.076814 6.619423 6.508726 5.621728 6.021388 + 24 H 5.866986 6.688699 7.056864 6.462015 7.315838 + 25 C 3.218466 3.545378 3.694846 3.365631 4.300200 + 26 C 4.966681 5.718836 6.053506 5.496312 6.377904 + 27 C 4.355178 4.707543 4.581084 3.880616 4.455676 + 28 C 2.995713 3.618284 4.225477 4.135001 5.317621 + 29 C 4.017795 4.814338 5.417078 5.148035 6.269559 + 30 C 5.107168 5.673953 5.698123 4.949887 5.564985 + 31 H 4.909619 5.075623 4.663023 3.831264 4.045595 + 32 H 2.558876 3.138152 4.039116 4.285135 5.596833 + 33 H 3.082533 2.129509 1.084837 2.048283 2.594157 + 34 C 2.211762 1.487635 2.506108 3.747498 4.949680 + 35 H 2.569848 2.125785 3.270659 4.409899 5.657422 + 36 H 2.578695 2.142742 3.172286 4.357343 5.578056 + 37 H 3.098341 2.138868 2.627577 3.952754 4.908804 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527086 0.000000 + 8 C 2.381856 1.521504 0.000000 + 9 H 3.340502 2.194986 1.088309 0.000000 + 10 H 2.188903 3.318245 3.224600 4.125365 0.000000 + 11 C 2.552247 3.228106 3.515340 4.064614 2.119820 + 12 H 1.085767 2.205516 3.360571 4.218645 2.724858 + 13 H 1.090794 2.159490 2.739796 3.801884 2.382860 + 14 H 2.200647 1.087366 2.175940 2.709908 4.190345 + 15 H 2.161276 1.092107 2.152968 2.415586 3.802926 + 16 H 2.822604 2.175636 1.093284 1.768804 3.565260 + 17 O 2.924867 3.889589 4.491123 5.128912 2.620173 + 18 O 3.536363 3.771330 3.774940 4.000391 3.061071 + 19 H 3.905118 3.693601 3.266005 3.177321 3.557111 + 20 O 5.135758 4.740459 3.659075 3.281508 4.475633 + 21 N 4.525319 4.004158 3.232491 2.809192 4.278034 + 22 H 7.342452 6.009201 5.189124 4.103929 8.004927 + 23 H 5.804546 4.568940 4.909544 4.241797 7.104549 + 24 H 7.157178 5.710121 5.520934 4.551940 8.340363 + 25 C 4.868873 3.925785 3.258923 2.462818 5.187011 + 26 C 6.363391 4.977726 4.680321 3.689090 7.387372 + 27 C 4.711871 3.670558 3.560486 2.883756 5.475574 + 28 C 5.804420 4.705713 3.782027 2.772904 6.140047 + 29 C 6.480463 5.171353 4.460762 3.379545 7.174995 + 30 C 5.534451 4.263520 4.280081 3.475054 6.621255 + 31 H 4.318369 3.535132 3.741524 3.354281 5.065268 + 32 H 6.246256 5.278808 4.116404 3.193685 6.276329 + 33 H 3.945610 4.358640 3.408216 3.875199 2.344107 + 34 C 6.029522 5.862641 4.436673 4.346468 4.944343 + 35 H 6.753426 6.430826 5.003841 4.693166 5.771915 + 36 H 6.509206 6.328944 4.857941 4.809095 5.499796 + 37 H 6.152080 6.236174 4.929994 5.001335 4.710984 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.611230 0.000000 + 13 H 3.441699 1.770973 0.000000 + 14 H 4.258142 2.706956 2.462820 0.000000 + 15 H 3.042123 2.467273 3.055105 1.768796 0.000000 + 16 H 4.359950 3.869997 2.748610 2.429702 3.052705 + 17 O 1.224600 2.531321 3.731473 4.790682 3.686228 + 18 O 1.272845 3.709806 4.470778 4.837530 3.355008 + 19 H 2.324088 4.360772 4.777522 4.730370 3.298214 + 20 O 4.070983 5.878043 5.740014 5.654336 4.632643 + 21 N 3.395037 5.139971 5.302186 4.938874 3.669649 + 22 H 7.454205 8.060336 7.880541 6.217865 5.732419 + 23 H 5.739184 5.954816 6.687706 4.769716 3.652293 + 24 H 7.393089 7.599761 7.836506 5.735174 5.135064 + 25 C 4.236235 5.466729 5.661669 4.655043 3.442642 + 26 C 6.429546 6.850047 7.082548 5.171435 4.392368 + 27 C 4.170972 5.080318 5.629118 4.298024 2.866497 + 28 C 5.497786 6.524356 6.447554 5.247789 4.394786 + 29 C 6.468881 7.139636 7.109260 5.475557 4.789669 + 30 C 5.396714 5.863400 6.385646 4.586391 3.458501 + 31 H 3.460327 4.493727 5.337327 4.268817 2.587909 + 32 H 5.888977 7.060548 6.785627 5.855872 5.130678 + 33 H 3.294427 4.746962 4.156994 5.283163 4.753550 + 34 C 5.666974 6.993156 6.157351 6.594528 6.241677 + 35 H 6.185570 7.687010 6.994929 7.170883 6.667238 + 36 H 6.485037 7.527972 6.471772 6.934819 6.839868 + 37 H 5.510336 7.044016 6.275819 7.054547 6.606573 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.266070 0.000000 + 18 O 4.737106 2.222897 0.000000 + 19 H 4.238061 3.459285 1.341243 0.000000 + 20 O 4.304963 5.266413 3.263784 2.055020 0.000000 + 21 N 4.117550 4.570350 2.495611 1.154409 1.242000 + 22 H 5.564402 8.560864 6.799336 5.570873 4.797996 + 23 H 5.778133 6.407772 5.253671 4.706941 5.625902 + 24 H 6.096249 8.284725 6.837891 5.899663 5.980880 + 25 C 4.144813 5.351517 3.442363 2.229577 2.283447 + 26 C 5.343696 7.375101 5.826341 4.839803 4.918222 + 27 C 4.555043 5.094683 3.479763 2.662120 3.524642 + 28 C 4.405206 6.650433 4.760640 3.480722 2.742199 + 29 C 5.005575 7.550259 5.800810 4.615255 4.124647 + 30 C 5.141134 6.235527 4.814028 4.038794 4.677440 + 31 H 4.815930 4.239998 2.794121 2.373194 3.827913 + 32 H 4.573748 7.091886 5.145792 3.813622 2.459083 + 33 H 3.669336 4.263845 3.362046 3.102395 2.858241 + 34 C 4.415233 6.789046 5.334328 4.437284 2.766854 + 35 H 5.099855 7.348193 5.643742 4.595965 2.639475 + 36 H 4.590600 7.578574 6.278526 5.406748 3.782676 + 37 H 4.970203 6.543977 5.212767 4.517936 3.066515 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570114 0.000000 + 23 H 4.523047 4.284232 0.000000 + 24 H 5.244499 2.470027 2.474522 0.000000 + 25 C 1.399533 3.376422 3.379421 3.846100 0.000000 + 26 C 4.162954 2.145849 2.149267 1.081644 2.764456 + 27 C 2.388153 3.867072 2.136927 3.383926 1.395899 + 28 C 2.437571 2.138364 3.873382 3.387592 1.394162 + 29 C 3.688475 1.081786 3.391602 2.145467 2.394320 + 30 C 3.656638 3.390847 1.081675 2.147067 2.397453 + 31 H 2.588509 4.949885 2.483146 4.290609 2.146093 + 32 H 2.674402 2.482872 4.954078 4.290296 2.146474 + 33 H 3.313999 7.029784 7.302039 8.011795 4.458951 + 34 C 3.864256 6.030437 7.889012 7.769191 4.639740 + 35 H 3.832311 5.594527 7.809269 7.507024 4.493361 + 36 H 4.820205 6.407040 8.580212 8.264308 5.451324 + 37 H 4.167132 6.961093 8.465186 8.583539 5.184337 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405502 0.000000 + 28 C 2.409748 2.429646 0.000000 + 29 C 1.390164 2.785301 1.386106 0.000000 + 30 C 1.392041 1.383279 2.791717 2.411229 0.000000 + 31 H 3.396125 1.083019 3.402758 3.868106 2.155490 + 32 H 3.396938 3.403435 1.080916 2.156124 3.872426 + 33 H 6.981369 5.311772 5.098524 6.357798 6.529446 + 34 C 6.815743 5.925233 4.520068 5.739906 6.893490 + 35 H 6.572693 5.862925 4.186682 5.394108 6.768706 + 36 H 7.380035 6.719723 5.165652 6.254898 7.580833 + 37 H 7.584864 6.412992 5.287034 6.582754 7.510470 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284761 0.000000 + 33 H 5.237743 4.860636 0.000000 + 34 C 6.314736 3.752006 2.726684 0.000000 + 35 H 6.352185 3.272040 3.538421 1.092524 0.000000 + 36 H 7.170299 4.351833 3.431490 1.092102 1.758536 + 37 H 6.645118 4.585173 2.389543 1.089545 1.768705 + 36 37 + 36 H 0.000000 + 37 H 1.770948 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.669757 2.217685 1.197926 + 2 6 0 0.137664 2.587813 0.576911 + 3 6 0 1.243028 1.796268 0.380702 + 4 7 0 1.293078 0.502497 0.686120 + 5 6 0 2.464023 -0.327345 0.366108 + 6 6 0 2.475333 -1.367545 1.488060 + 7 6 0 0.989275 -1.546514 1.790706 + 8 6 0 0.459828 -0.121425 1.729225 + 9 1 0 -0.599860 -0.062886 1.488288 + 10 1 0 3.355940 0.298862 0.374996 + 11 6 0 2.446080 -0.994627 -1.036626 + 12 1 0 2.976541 -2.278264 1.174575 + 13 1 0 2.988822 -0.964294 2.361874 + 14 1 0 0.794499 -2.011452 2.754168 + 15 1 0 0.517884 -2.150834 1.012705 + 16 1 0 0.628983 0.411107 2.668942 + 17 8 0 3.387198 -1.744026 -1.265412 + 18 8 0 1.509313 -0.707677 -1.849190 + 19 1 0 0.376900 -0.061175 -1.535171 + 20 8 0 -0.555276 1.747636 -1.248191 + 21 7 0 -0.590798 0.506228 -1.262636 + 22 1 0 -4.633885 0.358640 0.862831 + 23 1 0 -2.725278 -3.332100 -0.181347 + 24 1 0 -4.614453 -2.111278 0.850095 + 25 6 0 -1.694403 -0.158448 -0.715871 + 26 6 0 -3.792931 -1.562784 0.409404 + 27 6 0 -1.676029 -1.554121 -0.733001 + 28 6 0 -2.757186 0.540988 -0.145809 + 29 6 0 -3.803417 -0.172683 0.417543 + 30 6 0 -2.730478 -2.250494 -0.170275 + 31 1 0 -0.839619 -2.069244 -1.189068 + 32 1 0 -2.756136 1.621829 -0.158476 + 33 1 0 2.073003 2.172039 -0.208203 + 34 6 0 0.107886 4.021669 0.181657 + 35 1 0 -0.797666 4.232596 -0.392010 + 36 1 0 0.096251 4.675889 1.056041 + 37 1 0 0.969942 4.279838 -0.432605 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4928145 0.3364491 0.2637931 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.3694683239 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.3667693154 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.3594939182 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45893 LenP2D= 93764. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000006 0.000027 -0.000006 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20046675. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 340. + Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2572 2551. + Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 340. + Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2572 2551. + Error on total polarization charges = 0.04374 + SCF Done: E(RM062X) = -879.405138038 A.U. after 7 cycles + NFock= 7 Conv=0.85D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45893 LenP2D= 93764. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000001074 -0.000001754 -0.000000476 + 2 6 0.000008333 0.000001307 0.000010292 + 3 6 0.000009033 0.000001083 0.000004583 + 4 7 -0.000002178 -0.000002901 0.000000030 + 5 6 -0.000002599 -0.000006453 0.000006698 + 6 6 0.000000599 -0.000002927 -0.000001079 + 7 6 -0.000002900 -0.000002378 -0.000003577 + 8 6 0.000002272 -0.000001819 0.000002547 + 9 1 0.000001741 -0.000001585 0.000000091 + 10 1 -0.000001401 -0.000001817 -0.000000813 + 11 6 0.000005263 0.000010499 -0.000008317 + 12 1 -0.000004461 -0.000003774 -0.000003996 + 13 1 -0.000000921 -0.000006492 -0.000001128 + 14 1 -0.000000717 -0.000002328 -0.000001457 + 15 1 -0.000003855 -0.000002514 -0.000001684 + 16 1 -0.000001828 -0.000003364 0.000000829 + 17 8 -0.000007079 -0.000006082 -0.000001299 + 18 8 -0.000005173 -0.000004657 0.000000349 + 19 1 0.000009989 0.000003166 -0.000003781 + 20 8 -0.000003748 0.000006766 -0.000004520 + 21 7 -0.000005595 -0.000003956 0.000004539 + 22 1 0.000000722 0.000003706 0.000000617 + 23 1 -0.000003408 0.000003270 -0.000003717 + 24 1 -0.000001903 0.000003802 -0.000002062 + 25 6 -0.000004219 0.000004787 -0.000007165 + 26 6 -0.000001457 0.000003832 -0.000000998 + 27 6 -0.000002430 0.000001790 -0.000002538 + 28 6 0.000001223 0.000002731 0.000001748 + 29 6 0.000000028 0.000002953 0.000000683 + 30 6 -0.000001678 0.000003381 -0.000002371 + 31 1 -0.000002429 0.000002584 -0.000002240 + 32 1 0.000001088 0.000002711 0.000001400 + 33 1 0.000001867 -0.000001290 0.000002262 + 34 6 0.000002946 -0.000001175 0.000002935 + 35 1 0.000004104 0.000001391 0.000005186 + 36 1 0.000005999 -0.000001816 0.000004906 + 37 1 0.000003700 -0.000000675 0.000003523 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000010499 RMS 0.000003850 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000075334 RMS 0.000009196 + Search for a saddle point. + Step number 56 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 12 13 14 15 + 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 50 51 52 + 53 54 55 56 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.18005 -0.00148 0.00151 0.00308 0.00352 + Eigenvalues --- 0.00999 0.01331 0.01579 0.01634 0.01791 + Eigenvalues --- 0.01807 0.01887 0.02075 0.02098 0.02244 + Eigenvalues --- 0.02377 0.02442 0.02669 0.02864 0.02885 + Eigenvalues --- 0.02895 0.03095 0.03548 0.03923 0.04066 + Eigenvalues --- 0.04192 0.04307 0.04476 0.04615 0.05149 + Eigenvalues --- 0.05418 0.05557 0.05609 0.05798 0.05910 + Eigenvalues --- 0.05975 0.06426 0.07083 0.07470 0.08874 + Eigenvalues --- 0.09311 0.10368 0.10548 0.10689 0.10808 + Eigenvalues --- 0.11281 0.11473 0.12027 0.12057 0.12317 + Eigenvalues --- 0.13365 0.14294 0.14593 0.14946 0.15994 + Eigenvalues --- 0.17097 0.17910 0.18465 0.18844 0.19039 + Eigenvalues --- 0.20568 0.21443 0.21714 0.22507 0.23274 + Eigenvalues --- 0.24293 0.24709 0.26859 0.27485 0.27543 + Eigenvalues --- 0.29764 0.30479 0.31599 0.32026 0.32490 + Eigenvalues --- 0.32616 0.32867 0.33069 0.33233 0.33365 + Eigenvalues --- 0.33543 0.33788 0.34133 0.34271 0.35198 + Eigenvalues --- 0.35405 0.35543 0.35577 0.35733 0.35778 + Eigenvalues --- 0.35821 0.36576 0.38742 0.41060 0.42186 + Eigenvalues --- 0.44444 0.45338 0.46528 0.50657 0.52521 + Eigenvalues --- 0.53580 0.60312 0.78572 1.14862 2.57891 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 R4 + 1 0.41121 0.35060 -0.32911 -0.21923 -0.21859 + R2 D11 A65 D17 A35 + 1 0.21542 -0.20754 -0.18293 0.16810 -0.15699 + RFO step: Lambda0=9.232697107D-09 Lambda=-1.47539951D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.02890443 RMS(Int)= 0.00044608 + Iteration 2 RMS(Cart)= 0.00304515 RMS(Int)= 0.00000702 + Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000687 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04805 -0.00000 0.00000 0.00006 0.00006 2.04811 + R2 2.59579 -0.00000 0.00000 -0.00082 -0.00082 2.59498 + R3 2.81122 -0.00000 0.00000 -0.00032 -0.00032 2.81090 + R4 2.51385 0.00000 0.00000 0.00063 0.00063 2.51448 + R5 2.05004 -0.00000 0.00000 -0.00004 -0.00004 2.05000 + R6 2.77871 -0.00000 0.00000 0.00030 0.00030 2.77901 + R7 2.78480 0.00000 0.00000 0.00087 0.00088 2.78568 + R8 2.89129 0.00000 0.00000 -0.00268 -0.00268 2.88861 + R9 2.05948 -0.00000 0.00000 0.00090 0.00090 2.06038 + R10 2.93562 0.00001 0.00000 0.00007 0.00007 2.93569 + R11 2.88577 -0.00000 0.00000 0.00003 0.00002 2.88580 + R12 2.05180 -0.00000 0.00000 -0.00031 -0.00031 2.05149 + R13 2.06130 0.00000 0.00000 0.00017 0.00017 2.06147 + R14 2.87523 0.00000 0.00000 0.00010 0.00010 2.87533 + R15 2.05482 0.00000 0.00000 -0.00002 -0.00002 2.05481 + R16 2.06378 0.00000 0.00000 0.00051 0.00051 2.06429 + R17 2.05661 -0.00000 0.00000 0.00027 0.00027 2.05688 + R18 2.06601 -0.00000 0.00000 -0.00006 -0.00006 2.06594 + R19 2.31416 -0.00000 0.00000 -0.00004 -0.00004 2.31412 + R20 2.40533 0.00001 0.00000 -0.00059 -0.00059 2.40474 + R21 2.53458 0.00000 0.00000 -0.00277 -0.00277 2.53181 + R22 2.18152 0.00001 0.00000 -0.00213 -0.00213 2.17939 + R23 2.34704 0.00000 0.00000 0.00042 0.00042 2.34746 + R24 2.64473 0.00000 0.00000 0.00067 0.00067 2.64541 + R25 2.04428 -0.00000 0.00000 -0.00001 -0.00001 2.04427 + R26 2.04407 0.00000 0.00000 0.00005 0.00005 2.04412 + R27 2.04401 0.00000 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0.00000 -0.00107 -0.00106 -3.12188 + D67 -0.00624 -0.00000 0.00000 -0.00007 -0.00006 -0.00630 + D68 3.11145 -0.00000 0.00000 0.00139 0.00139 3.11284 + D69 -0.03402 -0.00000 0.00000 0.00281 0.00282 -0.03121 + D70 -0.00325 -0.00000 0.00000 0.00041 0.00041 -0.00284 + D71 3.13447 0.00000 0.00000 0.00183 0.00183 3.13630 + D72 -3.10663 0.00000 0.00000 -0.00178 -0.00178 -3.10842 + D73 0.04475 0.00000 0.00000 -0.00359 -0.00359 0.04116 + D74 0.00694 0.00000 0.00000 -0.00074 -0.00074 0.00619 + D75 -3.12486 0.00000 0.00000 -0.00255 -0.00255 -3.12741 + D76 -0.00203 -0.00000 0.00000 0.00075 0.00075 -0.00128 + D77 -3.14001 -0.00000 0.00000 0.00058 0.00058 -3.13943 + D78 3.13428 -0.00000 0.00000 0.00098 0.00098 3.13526 + D79 -0.00371 -0.00000 0.00000 0.00082 0.00082 -0.00289 + D80 0.00067 -0.00000 0.00000 -0.00126 -0.00126 -0.00059 + D81 -3.13941 0.00000 0.00000 -0.00092 -0.00092 -3.14033 + D82 -3.13563 0.00000 0.00000 -0.00149 -0.00149 -3.13712 + D83 0.00747 0.00000 0.00000 -0.00116 -0.00116 0.00632 + D84 3.13911 0.00000 0.00000 0.00088 0.00088 3.13998 + D85 -0.00399 0.00000 0.00000 0.00054 0.00054 -0.00345 + D86 0.00147 -0.00000 0.00000 -0.00057 -0.00057 0.00090 + D87 3.14155 -0.00000 0.00000 -0.00091 -0.00091 3.14065 + D88 -3.14142 -0.00000 0.00000 -0.00004 -0.00004 -3.14145 + D89 -0.00342 -0.00000 0.00000 0.00013 0.00013 -0.00329 + D90 -0.00978 0.00000 0.00000 0.00180 0.00180 -0.00798 + D91 3.12822 0.00000 0.00000 0.00196 0.00196 3.13018 + Item Value Threshold Converged? + Maximum Force 0.000075 0.000450 YES + RMS Force 0.000009 0.000300 YES + Maximum Displacement 0.156936 0.001800 NO + RMS Displacement 0.028811 0.001200 NO + Predicted change in Energy=-4.648302D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.278596 2.336931 1.175653 + 2 6 0 0.496776 2.604864 0.467373 + 3 6 0 1.487370 1.695219 0.189969 + 4 7 0 1.431107 0.410318 0.531116 + 5 6 0 2.472034 -0.547613 0.129289 + 6 6 0 2.504702 -1.540052 1.291431 + 7 6 0 1.045882 -1.563004 1.742369 + 8 6 0 0.652768 -0.094574 1.676669 + 9 1 0 -0.415611 0.063066 1.540854 + 10 1 0 3.415762 -0.013983 0.013594 + 11 6 0 2.241220 -1.253215 -1.235342 + 12 1 0 2.887955 -2.505173 0.974898 + 13 1 0 3.136282 -1.151552 2.091558 + 14 1 0 0.902381 -1.980169 2.736214 + 15 1 0 0.444431 -2.138190 1.034765 + 16 1 0 0.968595 0.446767 2.572437 + 17 8 0 3.039780 -2.142375 -1.502337 + 18 8 0 1.301972 -0.845763 -1.991075 + 19 1 0 0.264393 -0.094171 -1.599238 + 20 8 0 -0.476293 1.793121 -1.270402 + 21 7 0 -0.618645 0.559285 -1.248089 + 22 1 0 -4.412575 0.800869 1.288359 + 23 1 0 -2.946296 -3.059615 0.147970 + 24 1 0 -4.606648 -1.661030 1.335300 + 25 6 0 -1.710501 0.002111 -0.572000 + 26 6 0 -3.791693 -1.193959 0.798964 + 27 6 0 -1.813099 -1.389903 -0.555280 + 28 6 0 -2.643387 0.801212 0.086887 + 29 6 0 -3.682155 0.191529 0.773146 + 30 6 0 -2.858262 -1.981635 0.131028 + 31 1 0 -1.075644 -1.983951 -1.080739 + 32 1 0 -2.549945 1.877389 0.048383 + 33 1 0 2.288797 1.965941 -0.489181 + 34 6 0 0.575540 4.024143 0.029201 + 35 1 0 -0.342160 4.305442 -0.493183 + 36 1 0 0.681870 4.698599 0.881380 + 37 1 0 1.415561 4.183543 -0.646056 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083812 0.000000 + 3 C 2.121792 1.373202 0.000000 + 4 N 2.655249 2.386015 1.330607 0.000000 + 5 C 4.120854 3.735513 2.450213 1.470587 0.000000 + 6 C 4.774007 4.678800 3.565833 2.352580 1.528586 + 7 C 4.157511 4.392979 3.636052 2.347240 2.380537 + 8 C 2.651541 2.962043 2.471881 1.474117 2.430917 + 9 H 2.307077 2.906123 2.847832 2.133195 3.271687 + 10 H 4.530502 3.947753 2.582862 2.094448 1.090307 + 11 C 5.005149 4.563672 3.360515 2.558124 1.553502 + 12 H 5.789068 5.664609 4.496781 3.289291 2.172575 + 13 H 4.966868 4.869870 3.799876 2.789631 2.157885 + 14 H 4.739980 5.131733 4.509330 3.294911 3.363344 + 15 H 4.535342 4.777158 4.061579 2.778864 2.731482 + 16 H 2.660679 3.051441 2.739327 2.093379 3.036131 + 17 O 6.184450 5.734362 4.472248 3.638544 2.351128 + 18 O 4.759821 4.312672 3.353791 2.820614 2.440058 + 19 H 3.728955 3.407297 2.810489 2.480753 2.840263 + 20 O 2.513563 2.150733 2.449130 2.965769 4.016318 + 21 N 3.024927 2.893331 2.791711 2.718316 3.560153 + 22 H 4.411572 5.294350 6.067591 5.905469 7.110534 + 23 H 6.107001 6.636496 6.501353 5.599008 5.972336 + 24 H 5.894168 6.707912 7.050762 6.433637 7.266491 + 25 C 3.249003 3.567448 3.697781 3.354578 4.276400 + 26 C 4.995091 5.738639 6.048696 5.470200 6.332496 + 27 C 4.386355 4.726468 4.578915 3.865996 4.420458 + 28 C 3.022595 3.641230 4.227650 4.117237 5.290431 + 29 C 4.043387 4.835406 5.415272 5.123661 6.231768 + 30 C 5.137697 5.692572 5.692736 4.927494 5.519826 + 31 H 4.939292 5.091795 4.660475 3.822879 4.014132 + 32 H 2.577003 3.160266 4.043902 4.270141 5.577406 + 33 H 3.082338 2.129450 1.084813 2.048560 2.595002 + 34 C 2.211467 1.487465 2.506226 3.747485 4.950522 + 35 H 2.581490 2.125664 3.259930 4.400643 5.644405 + 36 H 2.566431 2.142285 3.185462 4.367309 5.594021 + 37 H 3.098188 2.139186 2.625996 3.952620 4.909291 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527098 0.000000 + 8 C 2.380646 1.521559 0.000000 + 9 H 3.340722 2.195603 1.088452 0.000000 + 10 H 2.189015 3.317297 3.225903 4.125272 0.000000 + 11 C 2.556615 3.223595 3.513608 4.061848 2.115440 + 12 H 1.085603 2.206791 3.361477 4.222523 2.721895 + 13 H 1.090885 2.158935 2.730784 3.794010 2.385394 + 14 H 2.201939 1.087358 2.177249 2.709391 4.194715 + 15 H 2.160639 1.092376 2.152165 2.416884 3.792605 + 16 H 2.819228 2.175814 1.093250 1.768450 3.570516 + 17 O 2.907618 3.852197 4.471845 5.105360 2.639974 + 18 O 3.564189 3.810331 3.799749 4.031201 3.029631 + 19 H 3.932623 3.732899 3.298848 3.216722 3.541015 + 20 O 5.153578 4.759977 3.677418 3.301505 4.479103 + 21 N 4.540008 4.027108 3.255492 2.840010 4.265784 + 22 H 7.302646 5.965632 5.158517 4.072325 7.973196 + 23 H 5.773209 4.551860 4.907305 4.253896 7.054765 + 24 H 7.112514 5.668016 5.498342 4.536469 8.295705 + 25 C 4.859895 3.924734 3.263571 2.478832 5.159626 + 26 C 6.325100 4.942503 4.661786 3.678104 7.345513 + 27 C 4.698541 3.671910 3.569309 2.908242 5.436705 + 28 C 5.782324 4.684106 3.767556 2.760773 6.114180 + 29 C 6.445479 5.135379 4.437315 3.358004 7.141399 + 30 C 5.504808 4.244291 4.275200 3.483526 6.576383 + 31 H 4.317768 3.556404 3.763038 3.390969 5.025044 + 32 H 6.226840 5.256983 4.098454 3.174055 6.258447 + 33 H 3.938170 4.356387 3.407817 3.880180 2.333009 + 34 C 6.022886 5.862797 4.436659 4.354033 4.936959 + 35 H 6.742350 6.431409 5.005825 4.705365 5.747715 + 36 H 6.512421 6.330994 4.858790 4.809109 5.516851 + 37 H 6.140003 6.234104 4.927392 5.011397 4.696293 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.621226 0.000000 + 13 H 3.446699 1.772254 0.000000 + 14 H 4.253729 2.705618 2.468300 0.000000 + 15 H 3.027377 2.471653 3.055540 1.769073 0.000000 + 16 H 4.359896 3.866525 2.735824 2.433357 3.053062 + 17 O 1.224577 2.508260 3.729226 4.749748 3.629427 + 18 O 1.272531 3.750463 4.486211 4.877890 3.400213 + 19 H 2.320269 4.395701 4.794557 4.770761 3.338922 + 20 O 4.082434 5.902107 5.746701 5.673750 4.649380 + 21 N 3.385874 5.160311 5.308453 4.963569 3.690247 + 22 H 7.406842 8.020343 7.838515 6.170836 5.682683 + 23 H 5.664534 5.918589 6.664532 4.761987 3.623873 + 24 H 7.325831 7.550598 7.796439 5.693312 5.082460 + 25 C 4.199043 5.461242 5.649494 4.658419 3.436032 + 26 C 6.366942 6.809401 7.047655 5.138618 4.346484 + 27 C 4.113231 5.068055 5.617734 4.307688 2.860877 + 28 C 5.461533 6.505113 6.421571 5.227570 4.367285 + 29 C 6.419321 7.104876 7.073413 5.439474 4.746025 + 30 C 5.329378 5.831399 6.361389 4.574869 3.427686 + 31 H 3.399921 4.495268 5.338228 4.299038 2.609555 + 32 H 5.865484 7.045285 6.758863 5.832988 5.105303 + 33 H 3.304843 4.742718 4.134877 5.281771 4.750578 + 34 C 5.676625 6.990963 6.131764 6.594430 6.245214 + 35 H 6.174409 7.679413 6.968445 7.175430 6.668864 + 36 H 6.506625 7.534579 6.458555 6.935054 6.842630 + 37 H 5.530580 7.038065 6.238482 7.049430 6.613060 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.253308 0.000000 + 18 O 4.754725 2.222620 0.000000 + 19 H 4.265135 3.450696 1.339776 0.000000 + 20 O 4.320623 5.282489 3.262715 2.053927 0.000000 + 21 N 4.138648 4.554961 2.492981 1.153284 1.242221 + 22 H 5.543576 8.484589 6.791328 5.568962 4.798555 + 23 H 5.787843 6.276778 5.246373 4.706922 5.626876 + 24 H 6.087417 8.170173 6.829438 5.898610 5.981695 + 25 C 4.154847 5.294290 3.436227 2.228158 2.284458 + 26 C 5.338308 7.270798 5.818160 4.838671 4.919024 + 27 C 4.570972 5.001356 3.472933 2.661718 3.525633 + 28 C 4.398864 6.594598 4.753558 3.478492 2.742702 + 29 C 4.993203 7.470565 5.792963 4.613575 4.125378 + 30 C 5.148052 6.122141 4.806357 4.038231 4.678308 + 31 H 4.840764 4.139995 2.788771 2.373986 3.829029 + 32 H 4.560445 7.057497 5.139282 3.810800 2.458928 + 33 H 3.663922 4.297525 3.336943 3.094269 2.878523 + 34 C 4.406831 6.814985 5.322143 4.439497 2.787971 + 35 H 5.099557 7.350527 5.610862 4.576883 2.633214 + 36 H 4.584753 7.618449 6.274988 5.412799 3.796486 + 37 H 4.951967 6.586998 5.207293 4.531289 3.111758 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570102 0.000000 + 23 H 4.523646 4.284134 0.000000 + 24 H 5.244794 2.469984 2.474381 0.000000 + 25 C 1.399889 3.376412 3.379307 3.845972 0.000000 + 26 C 4.163235 2.145773 2.149224 1.081648 2.764324 + 27 C 2.388731 3.867268 2.136968 3.384039 1.395890 + 28 C 2.437267 2.138588 3.873174 3.387561 1.393905 + 29 C 3.688595 1.081782 3.391500 2.145386 2.394310 + 30 C 3.657065 3.390816 1.081701 2.147070 2.397260 + 31 H 2.589383 4.950046 2.483166 4.290630 2.146229 + 32 H 2.673604 2.483108 4.953890 4.290291 2.146208 + 33 H 3.317806 7.030321 7.284804 8.001925 4.456217 + 34 C 3.881081 6.070936 7.911831 7.802702 4.665208 + 35 H 3.831452 5.658993 7.838155 7.558307 4.516329 + 36 H 4.833208 6.427386 8.596008 8.283680 5.467426 + 37 H 4.199486 7.010821 8.492327 8.622750 5.221314 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405661 0.000000 + 28 C 2.409641 2.429556 0.000000 + 29 C 1.390051 2.785501 1.386256 0.000000 + 30 C 1.392072 1.383304 2.791480 2.411174 0.000000 + 31 H 3.396217 1.082978 3.402690 3.868269 2.155484 + 32 H 3.396835 3.403314 1.080912 2.156225 3.872203 + 33 H 6.972564 5.300152 5.100479 6.355649 6.516151 + 34 C 6.847909 5.946352 4.555448 5.776708 6.918868 + 35 H 6.619089 5.882556 4.232228 5.448251 6.800570 + 36 H 7.398770 6.734888 5.184417 6.274561 7.597439 + 37 H 7.623720 6.441722 5.334082 6.628501 7.541806 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284674 0.000000 + 33 H 5.222169 4.869316 0.000000 + 34 C 6.328947 3.791778 2.727666 0.000000 + 35 H 6.359220 3.326116 3.520684 1.092789 0.000000 + 36 H 7.182983 4.370096 3.453703 1.091973 1.758589 + 37 H 6.665811 4.639594 2.388496 1.089502 1.768562 + 36 37 + 36 H 0.000000 + 37 H 1.771058 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.634029 2.251102 1.203562 + 2 6 0 0.175587 2.605630 0.576281 + 3 6 0 1.263831 1.793278 0.372584 + 4 7 0 1.290789 0.498790 0.679327 + 5 6 0 2.444511 -0.353637 0.355410 + 6 6 0 2.459394 -1.373474 1.493956 + 7 6 0 0.973482 -1.535300 1.806859 + 8 6 0 0.459562 -0.104887 1.736519 + 9 1 0 -0.601849 -0.035907 1.505486 + 10 1 0 3.343908 0.262478 0.339364 + 11 6 0 2.401674 -1.035869 -1.039613 + 12 1 0 2.953644 -2.292224 1.193709 + 13 1 0 2.978991 -0.955830 2.357449 + 14 1 0 0.777969 -1.992454 2.773881 + 15 1 0 0.491904 -2.138993 1.034251 + 16 1 0 0.643758 0.434942 2.669178 + 17 8 0 3.296675 -1.844668 -1.250344 + 18 8 0 1.502438 -0.688678 -1.870376 + 19 1 0 0.371199 -0.041150 -1.560530 + 20 8 0 -0.560314 1.764792 -1.261406 + 21 7 0 -0.594371 0.523162 -1.278942 + 22 1 0 -4.609016 0.362038 0.898787 + 23 1 0 -2.709608 -3.322428 -0.183230 + 24 1 0 -4.587950 -2.107737 0.874558 + 25 6 0 -1.689413 -0.145712 -0.719318 + 26 6 0 -3.772274 -1.556569 0.426395 + 27 6 0 -1.669535 -1.541274 -0.742132 + 28 6 0 -2.745210 0.550255 -0.132893 + 29 6 0 -3.783867 -0.166639 0.440657 + 30 6 0 -2.716127 -2.240844 -0.168741 + 31 1 0 -0.837832 -2.053814 -1.209479 + 32 1 0 -2.744251 1.631146 -0.139405 + 33 1 0 2.096406 2.151967 -0.223219 + 34 6 0 0.167854 4.038743 0.177935 + 35 1 0 -0.719997 4.255267 -0.421253 + 36 1 0 0.136412 4.694378 1.050609 + 37 1 0 1.048208 4.289781 -0.412803 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4866642 0.3402818 0.2653842 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.5137701100 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.5110637797 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.5037969585 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45913 LenP2D= 93792. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.12D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999987 0.001653 -0.001536 0.004476 Ang= 0.57 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20062188. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 110. + Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1268 463. + Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 114. + Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2576 2573. + Error on total polarization charges = 0.04386 + SCF Done: E(RM062X) = -879.405053357 A.U. after 13 cycles + NFock= 13 Conv=0.41D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.56 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45913 LenP2D= 93792. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000231037 -0.000148363 -0.000290274 + 2 6 0.001197255 -0.000410605 0.000404601 + 3 6 -0.001801905 0.001480827 -0.000697219 + 4 7 -0.000060550 -0.001801638 0.000132758 + 5 6 0.000650597 0.000845017 0.000057491 + 6 6 -0.000392264 0.000108722 -0.000002976 + 7 6 0.000001177 -0.000114699 0.000018397 + 8 6 -0.000004388 0.000101987 -0.000409185 + 9 1 -0.000127981 0.000006961 -0.000283495 + 10 1 0.000108640 -0.000076161 0.000164279 + 11 6 0.000633222 -0.000135158 0.000259095 + 12 1 -0.000098798 -0.000001982 -0.000076733 + 13 1 0.000068527 -0.000154860 0.000017676 + 14 1 0.000013261 0.000102827 0.000047545 + 15 1 0.000074957 -0.000098376 0.000122067 + 16 1 0.000009528 0.000021238 0.000029066 + 17 8 -0.000125594 0.000056671 0.000058570 + 18 8 -0.000678105 -0.000219065 -0.000614816 + 19 1 0.000737684 -0.000489320 -0.000009940 + 20 8 0.000066017 -0.003199775 0.000284857 + 21 7 0.000076908 0.003732733 0.001119749 + 22 1 0.000025723 0.000012268 -0.000013098 + 23 1 0.000002644 0.000037254 -0.000037917 + 24 1 0.000020050 0.000000880 0.000016543 + 25 6 -0.000158253 -0.000066640 -0.000125220 + 26 6 0.000094594 -0.000074312 -0.000089725 + 27 6 0.000113376 0.000029025 0.000054901 + 28 6 -0.000214405 0.000140663 0.000238490 + 29 6 0.000126041 0.000232495 -0.000095368 + 30 6 0.000011104 -0.000088302 0.000001535 + 31 1 -0.000003688 -0.000049377 -0.000054120 + 32 1 -0.000012889 0.000010346 -0.000068479 + 33 1 0.000022240 0.000015613 0.000011010 + 34 6 -0.000147260 -0.000017043 -0.000131410 + 35 1 0.000003147 0.000120898 0.000027198 + 36 1 0.000046687 0.000073711 -0.000010589 + 37 1 -0.000046259 0.000015539 -0.000055266 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003732733 RMS 0.000607161 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006730393 RMS 0.000828235 + Search for a saddle point. + Step number 57 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.18004 -0.00148 0.00151 0.00308 0.00352 + Eigenvalues --- 0.00999 0.01331 0.01579 0.01634 0.01791 + Eigenvalues --- 0.01807 0.01887 0.02075 0.02098 0.02244 + Eigenvalues --- 0.02377 0.02442 0.02669 0.02864 0.02885 + Eigenvalues --- 0.02895 0.03096 0.03548 0.03923 0.04066 + Eigenvalues --- 0.04193 0.04307 0.04476 0.04616 0.05149 + Eigenvalues --- 0.05419 0.05557 0.05609 0.05799 0.05910 + Eigenvalues --- 0.05974 0.06427 0.07082 0.07470 0.08874 + Eigenvalues --- 0.09311 0.10368 0.10548 0.10688 0.10807 + Eigenvalues --- 0.11281 0.11472 0.12027 0.12057 0.12317 + Eigenvalues --- 0.13364 0.14294 0.14593 0.14948 0.15993 + Eigenvalues --- 0.17088 0.17908 0.18448 0.18844 0.19039 + Eigenvalues --- 0.20569 0.21442 0.21714 0.22505 0.23269 + Eigenvalues --- 0.24298 0.24714 0.26863 0.27483 0.27545 + Eigenvalues --- 0.29763 0.30479 0.31602 0.32028 0.32490 + Eigenvalues --- 0.32616 0.32868 0.33070 0.33234 0.33365 + Eigenvalues --- 0.33543 0.33788 0.34133 0.34271 0.35199 + Eigenvalues --- 0.35405 0.35543 0.35577 0.35733 0.35778 + Eigenvalues --- 0.35821 0.36576 0.38742 0.41060 0.42186 + Eigenvalues --- 0.44445 0.45338 0.46528 0.50657 0.52520 + Eigenvalues --- 0.53580 0.60311 0.78572 1.14849 2.57892 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 R4 + 1 0.41120 0.35060 -0.32910 -0.21966 -0.21859 + R2 D11 A65 D17 A35 + 1 0.21542 -0.20744 -0.18270 0.16809 -0.15748 + RFO step: Lambda0=1.965968447D-06 Lambda=-1.76504932D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.06627824 RMS(Int)= 0.00164906 + Iteration 2 RMS(Cart)= 0.01083202 RMS(Int)= 0.00003659 + Iteration 3 RMS(Cart)= 0.00005184 RMS(Int)= 0.00002956 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002956 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04811 0.00001 0.00000 0.00007 0.00007 2.04818 + R2 2.59498 -0.00085 0.00000 0.00027 0.00027 2.59525 + R3 2.81090 0.00022 0.00000 0.00112 0.00112 2.81202 + R4 2.51448 0.00124 0.00000 0.00015 0.00015 2.51463 + R5 2.05000 0.00001 0.00000 0.00006 0.00006 2.05006 + R6 2.77901 0.00014 0.00000 -0.00041 -0.00039 2.77862 + R7 2.78568 -0.00033 0.00000 -0.00214 -0.00213 2.78355 + R8 2.88861 -0.00005 0.00000 0.00582 0.00583 2.89444 + R9 2.06038 0.00004 0.00000 -0.00202 -0.00202 2.05836 + R10 2.93569 -0.00091 0.00000 0.00065 0.00065 2.93634 + R11 2.88580 0.00002 0.00000 -0.00045 -0.00048 2.88531 + R12 2.05149 -0.00001 0.00000 0.00057 0.00057 2.05206 + R13 2.06147 -0.00001 0.00000 -0.00026 -0.00026 2.06122 + R14 2.87533 -0.00003 0.00000 0.00006 0.00005 2.87538 + R15 2.05481 0.00000 0.00000 -0.00000 -0.00000 2.05480 + R16 2.06429 -0.00007 0.00000 -0.00113 -0.00113 2.06317 + R17 2.05688 0.00016 0.00000 -0.00056 -0.00056 2.05632 + R18 2.06594 0.00004 0.00000 0.00014 0.00014 2.06608 + R19 2.31412 -0.00014 0.00000 -0.00011 -0.00011 2.31401 + R20 2.40474 -0.00051 0.00000 0.00204 0.00204 2.40677 + R21 2.53181 -0.00017 0.00000 0.01428 0.01428 2.54609 + R22 2.17939 0.00070 0.00000 0.00128 0.00128 2.18067 + R23 2.34746 -0.00317 0.00000 -0.00444 -0.00444 2.34302 + R24 2.64541 -0.00015 0.00000 -0.00132 -0.00132 2.64409 + R25 2.04427 -0.00001 0.00000 -0.00001 -0.00001 2.04427 + R26 2.04412 -0.00004 0.00000 -0.00021 -0.00021 2.04391 + R27 2.04402 -0.00001 0.00000 -0.00002 -0.00002 2.04400 + R28 2.63785 -0.00005 0.00000 -0.00040 -0.00040 2.63745 + R29 2.63410 0.00014 0.00000 0.00123 0.00123 2.63533 + R30 2.62682 0.00016 0.00000 0.00078 0.00078 2.62759 + R31 2.63064 0.00002 0.00000 -0.00021 -0.00021 2.63042 + R32 2.61407 -0.00009 0.00000 -0.00005 -0.00005 2.61401 + R33 2.04653 0.00005 0.00000 0.00036 0.00036 2.04689 + R34 2.61964 -0.00028 0.00000 -0.00103 -0.00103 2.61862 + R35 2.04263 0.00001 0.00000 0.00002 0.00002 2.04265 + R36 2.06507 0.00001 0.00000 -0.00098 -0.00098 2.06409 + R37 2.06353 0.00004 0.00000 0.00049 0.00049 2.06402 + R38 2.05886 0.00000 0.00000 0.00017 0.00017 2.05903 + A1 2.07640 -0.00008 0.00000 0.00063 0.00063 2.07703 + A2 2.05587 0.00001 0.00000 0.00081 0.00081 2.05668 + A3 2.13454 0.00010 0.00000 -0.00172 -0.00172 2.13282 + A4 2.16202 0.00021 0.00000 0.00177 0.00177 2.16379 + A5 2.08758 -0.00010 0.00000 -0.00109 -0.00109 2.08649 + A6 2.01832 -0.00008 0.00000 -0.00013 -0.00013 2.01819 + A7 2.12826 0.00060 0.00000 0.00014 0.00010 2.12836 + A8 2.15592 -0.00043 0.00000 -0.00109 -0.00112 2.15480 + A9 1.94225 -0.00011 0.00000 0.00555 0.00553 1.94778 + A10 1.80319 0.00034 0.00000 -0.00201 -0.00213 1.80106 + A11 1.89954 0.00061 0.00000 0.00804 0.00805 1.90759 + A12 2.01609 -0.00205 0.00000 -0.00528 -0.00542 2.01067 + A13 1.96053 -0.00029 0.00000 -0.00210 -0.00204 1.95849 + A14 1.95641 0.00082 0.00000 -0.01524 -0.01528 1.94113 + A15 1.83143 0.00053 0.00000 0.01644 0.01644 1.84787 + A16 1.78630 -0.00023 0.00000 0.00842 0.00836 1.79466 + A17 1.94235 0.00032 0.00000 -0.00301 -0.00298 1.93938 + A18 1.91642 -0.00015 0.00000 0.00202 0.00200 1.91842 + A19 1.99323 -0.00029 0.00000 -0.00432 -0.00430 1.98894 + A20 1.91967 0.00041 0.00000 0.00209 0.00207 1.92174 + A21 1.90295 -0.00006 0.00000 -0.00428 -0.00429 1.89866 + A22 1.79216 0.00032 0.00000 0.00244 0.00237 1.79452 + A23 1.98421 -0.00001 0.00000 -0.00303 -0.00301 1.98120 + A24 1.92049 -0.00020 0.00000 0.00182 0.00183 1.92231 + A25 1.95587 0.00009 0.00000 -0.00404 -0.00401 1.95185 + A26 1.91552 -0.00026 0.00000 0.00380 0.00381 1.91933 + A27 1.89377 0.00005 0.00000 -0.00057 -0.00058 1.89319 + A28 1.80050 0.00006 0.00000 0.00226 0.00222 1.80272 + A29 1.95163 -0.00007 0.00000 -0.00162 -0.00160 1.95003 + A30 1.89084 -0.00006 0.00000 -0.00014 -0.00013 1.89070 + A31 1.98096 -0.00009 0.00000 -0.00147 -0.00147 1.97948 + A32 1.94750 0.00009 0.00000 -0.00109 -0.00107 1.94643 + A33 1.89029 0.00007 0.00000 0.00200 0.00199 1.89228 + A34 2.00913 0.00275 0.00000 -0.00227 -0.00239 2.00673 + A35 2.07820 -0.00543 0.00000 0.00271 0.00258 2.08078 + A36 2.19484 0.00269 0.00000 0.00081 0.00068 2.19552 + A37 2.18651 -0.00673 0.00000 0.00293 0.00293 2.18944 + A38 2.05960 -0.00070 0.00000 0.00199 0.00195 2.06154 + A39 2.11616 0.00063 0.00000 0.00269 0.00263 2.11879 + A40 2.08677 0.00013 0.00000 -0.00118 -0.00124 2.08553 + A41 2.04881 -0.00004 0.00000 -0.00097 -0.00097 2.04785 + A42 2.12012 -0.00016 0.00000 0.00043 0.00043 2.12056 + A43 2.11395 0.00019 0.00000 0.00052 0.00052 2.11447 + A44 2.09322 -0.00006 0.00000 -0.00035 -0.00035 2.09287 + A45 2.09300 -0.00006 0.00000 -0.00010 -0.00010 2.09290 + A46 2.09696 0.00012 0.00000 0.00044 0.00044 2.09740 + A47 2.08066 -0.00010 0.00000 0.00018 0.00018 2.08084 + A48 2.08420 0.00008 0.00000 -0.00040 -0.00041 2.08380 + A49 2.11832 0.00002 0.00000 0.00021 0.00021 2.11853 + A50 2.07530 -0.00010 0.00000 -0.00083 -0.00084 2.07446 + A51 2.08987 0.00003 0.00000 0.00014 0.00013 2.09000 + A52 2.11799 0.00008 0.00000 0.00066 0.00066 2.11865 + A53 2.09367 0.00005 0.00000 -0.00007 -0.00007 2.09360 + A54 2.08747 -0.00000 0.00000 -0.00021 -0.00021 2.08726 + A55 2.10204 -0.00005 0.00000 0.00028 0.00028 2.10232 + A56 2.09647 0.00005 0.00000 0.00043 0.00043 2.09690 + A57 2.08927 0.00001 0.00000 0.00017 0.00017 2.08945 + A58 2.09744 -0.00006 0.00000 -0.00060 -0.00060 2.09684 + A59 1.91980 0.00014 0.00000 0.00100 0.00100 1.92080 + A60 1.94400 0.00006 0.00000 0.00072 0.00072 1.94473 + A61 1.94228 0.00000 0.00000 -0.00147 -0.00147 1.94081 + A62 1.87113 -0.00009 0.00000 -0.00007 -0.00007 1.87105 + A63 1.88972 -0.00007 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-0.00003 0.00000 -0.00150 -0.00150 3.11134 + D69 -0.03121 -0.00005 0.00000 -0.00538 -0.00538 -0.03658 + D70 -0.00284 0.00001 0.00000 -0.00086 -0.00086 -0.00370 + D71 3.13630 -0.00002 0.00000 -0.00474 -0.00473 3.13157 + D72 -3.10842 0.00004 0.00000 0.00222 0.00222 -3.10619 + D73 0.04116 0.00005 0.00000 0.00709 0.00709 0.04825 + D74 0.00619 0.00000 0.00000 0.00153 0.00153 0.00773 + D75 -3.12741 0.00002 0.00000 0.00640 0.00640 -3.12102 + D76 -0.00128 -0.00001 0.00000 -0.00194 -0.00194 -0.00322 + D77 -3.13943 -0.00001 0.00000 -0.00132 -0.00132 -3.14075 + D78 3.13526 -0.00000 0.00000 -0.00249 -0.00249 3.13276 + D79 -0.00289 -0.00001 0.00000 -0.00188 -0.00188 -0.00477 + D80 -0.00059 0.00002 0.00000 0.00320 0.00320 0.00261 + D81 -3.14033 0.00002 0.00000 0.00201 0.00201 -3.13832 + D82 -3.13712 0.00002 0.00000 0.00376 0.00376 -3.13336 + D83 0.00632 0.00002 0.00000 0.00257 0.00257 0.00889 + D84 3.13998 -0.00002 0.00000 -0.00239 -0.00239 3.13760 + D85 -0.00345 -0.00002 0.00000 -0.00120 -0.00120 -0.00465 + D86 0.00090 0.00001 0.00000 0.00157 0.00157 0.00246 + D87 3.14065 0.00001 0.00000 0.00276 0.00276 -3.13978 + D88 -3.14145 -0.00001 0.00000 0.00046 0.00046 -3.14100 + D89 -0.00329 -0.00000 0.00000 -0.00015 -0.00015 -0.00345 + D90 -0.00798 -0.00002 0.00000 -0.00449 -0.00449 -0.01247 + D91 3.13018 -0.00002 0.00000 -0.00510 -0.00510 3.12507 + Item Value Threshold Converged? + Maximum Force 0.006730 0.000450 NO + RMS Force 0.000828 0.000300 NO + Maximum Displacement 0.295395 0.001800 NO + RMS Displacement 0.067045 0.001200 NO + Predicted change in Energy=-5.416684D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.310635 2.276780 1.168272 + 2 6 0 0.463159 2.568164 0.467511 + 3 6 0 1.479455 1.686188 0.193033 + 4 7 0 1.457947 0.398840 0.529180 + 5 6 0 2.527795 -0.527476 0.129948 + 6 6 0 2.551008 -1.547806 1.272052 + 7 6 0 1.090273 -1.595262 1.713919 + 8 6 0 0.672340 -0.133352 1.655811 + 9 1 0 -0.396077 0.005223 1.502943 + 10 1 0 3.465853 0.020002 0.047740 + 11 6 0 2.320955 -1.224889 -1.243102 + 12 1 0 2.940994 -2.503563 0.934966 + 13 1 0 3.177233 -1.180278 2.085993 + 14 1 0 0.950772 -2.016581 2.706578 + 15 1 0 0.501631 -2.179839 1.004162 + 16 1 0 0.964110 0.403572 2.562420 + 17 8 0 3.196096 -2.022614 -1.554896 + 18 8 0 1.302962 -0.923297 -1.946532 + 19 1 0 0.275236 -0.151180 -1.542892 + 20 8 0 -0.430849 1.755856 -1.256229 + 21 7 0 -0.596871 0.527963 -1.211493 + 22 1 0 -4.454638 0.899042 1.209483 + 23 1 0 -3.019506 -3.013779 0.215773 + 24 1 0 -4.685907 -1.557489 1.322836 + 25 6 0 -1.715951 0.007754 -0.552113 + 26 6 0 -3.850500 -1.118057 0.794692 + 27 6 0 -1.840707 -1.381355 -0.499917 + 28 6 0 -2.654249 0.839737 0.057959 + 29 6 0 -3.719524 0.264821 0.732393 + 30 6 0 -2.913003 -1.938275 0.173488 + 31 1 0 -1.100385 -2.000449 -0.991746 + 32 1 0 -2.545869 1.912884 -0.012820 + 33 1 0 2.278301 1.982635 -0.478420 + 34 6 0 0.511218 3.992026 0.037842 + 35 1 0 -0.435171 4.274662 -0.428548 + 36 1 0 0.664684 4.660345 0.887998 + 37 1 0 1.311487 4.159468 -0.682399 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083849 0.000000 + 3 C 2.122336 1.373345 0.000000 + 4 N 2.657626 2.387336 1.330685 0.000000 + 5 C 4.122942 3.736263 2.450165 1.470382 0.000000 + 6 C 4.777785 4.684828 3.573686 2.352887 1.531670 + 7 C 4.153671 4.391005 3.637647 2.348454 2.390732 + 8 C 2.648144 2.958717 2.470199 1.472992 2.434400 + 9 H 2.297667 2.894663 2.838861 2.130857 3.273822 + 10 H 4.539879 3.960493 2.596741 2.099283 1.089240 + 11 C 5.000167 4.556847 3.353353 2.553872 1.553845 + 12 H 5.786121 5.663974 4.498953 3.284515 2.173409 + 13 H 4.995867 4.902704 3.831759 2.805927 2.161951 + 14 H 4.731858 5.125532 4.506430 3.291284 3.368005 + 15 H 4.533008 4.778390 4.069427 2.791009 2.756790 + 16 H 2.660363 3.053696 2.743115 2.092359 3.037908 + 17 O 6.180420 5.712645 4.444921 3.637028 2.349630 + 18 O 4.748282 4.327028 3.379098 2.810910 2.443084 + 19 H 3.686277 3.387014 2.799911 2.448430 2.830904 + 20 O 2.482744 2.104845 2.398849 2.932017 3.986059 + 21 N 2.967081 2.846952 2.761396 2.696088 3.560471 + 22 H 4.367221 5.246067 6.071757 5.972577 7.207963 + 23 H 6.019572 6.584103 6.506217 5.638419 6.079607 + 24 H 5.819666 6.653231 7.057591 6.496465 7.383862 + 25 C 3.175393 3.513382 3.685513 3.375762 4.331404 + 26 C 4.918854 5.683566 6.052620 5.527303 6.439978 + 27 C 4.301851 4.673587 4.573126 3.887062 4.495515 + 28 C 2.964863 3.587955 4.221639 4.162522 5.359854 + 29 C 3.982272 4.782299 5.416694 5.183190 6.326110 + 30 C 5.052583 5.638520 5.694805 4.969288 5.620901 + 31 H 4.856343 5.044435 4.653017 3.822939 4.073271 + 32 H 2.554147 3.116786 4.036954 4.314699 5.631856 + 33 H 3.082322 2.128937 1.084843 2.048571 2.594805 + 34 C 2.212552 1.488055 2.505685 3.748159 4.949845 + 35 H 2.560640 2.126512 3.279078 4.418499 5.670240 + 36 H 2.590595 2.143512 3.161081 4.349533 5.564109 + 37 H 3.098513 2.138739 2.629013 3.953694 4.909864 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.526842 0.000000 + 8 C 2.382718 1.521587 0.000000 + 9 H 3.339240 2.194380 1.088158 0.000000 + 10 H 2.189499 3.320935 3.226937 4.127026 0.000000 + 11 C 2.546213 3.224240 3.509000 4.054159 2.127632 + 12 H 1.085904 2.203847 3.359212 4.213389 2.725991 + 13 H 1.090749 2.160105 2.748745 3.809712 2.382950 + 14 H 2.199629 1.087356 2.174440 2.711168 4.188403 + 15 H 2.161291 1.091780 2.154506 2.414365 3.813221 + 16 H 2.826866 2.175135 1.093325 1.769543 3.567837 + 17 O 2.938233 3.911811 4.499699 5.134804 2.610266 + 18 O 3.508121 3.727690 3.741466 3.955725 3.089503 + 19 H 3.879899 3.654652 3.223307 3.122857 3.569237 + 20 O 5.118385 4.729227 3.642267 3.267867 4.460696 + 21 N 4.515081 3.989057 3.204632 2.771595 4.283622 + 22 H 7.420921 6.100988 5.248900 4.166168 8.053356 + 23 H 5.856230 4.598577 4.899009 4.201614 7.161839 + 24 H 7.237100 5.789528 5.554264 4.569152 8.400330 + 25 C 4.894312 3.947082 3.255576 2.442403 5.216423 + 26 C 6.433651 5.048162 4.708211 3.700866 7.441917 + 27 C 4.738644 3.679330 3.538372 2.832137 5.515733 + 28 C 5.853981 4.763704 3.816573 2.807799 6.174765 + 29 C 6.549536 5.249519 4.505520 3.421467 7.222072 + 30 C 5.587014 4.303115 4.278984 3.446672 6.673864 + 31 H 4.319993 3.504823 3.692988 3.277536 5.100322 + 32 H 6.293284 5.339499 4.162725 3.249356 6.302973 + 33 H 3.950004 4.361090 3.407558 3.871467 2.353518 + 34 C 6.031067 5.861940 4.434246 4.343306 4.950448 + 35 H 6.760950 6.432197 5.000173 4.686182 5.791975 + 36 H 6.499758 6.324231 4.854805 4.813890 5.485013 + 37 H 6.158675 6.237644 4.929913 4.994923 4.723301 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.600661 0.000000 + 13 H 3.437743 1.769676 0.000000 + 14 H 4.254897 2.708642 2.457978 0.000000 + 15 H 3.045006 2.461722 3.054231 1.768219 0.000000 + 16 H 4.356021 3.874030 2.762875 2.424480 3.052224 + 17 O 1.224521 2.548686 3.737105 4.816811 3.719359 + 18 O 1.273609 3.671978 4.454232 4.792780 3.305695 + 19 H 2.329741 4.333561 4.759143 4.689783 3.264077 + 20 O 4.056777 5.857756 5.727965 5.643049 4.633420 + 21 N 3.403997 5.129710 5.294843 4.921502 3.667155 + 22 H 7.512318 8.145456 7.958474 6.321441 5.838346 + 23 H 5.817986 6.025372 6.727482 4.791828 3.703433 + 24 H 7.469322 7.695136 7.909088 5.822170 5.234446 + 25 C 4.277088 5.495931 5.684565 4.672089 3.482130 + 26 C 6.500067 6.932798 7.145653 5.245461 4.484674 + 27 C 4.230394 5.116923 5.648636 4.298543 2.895925 + 28 C 5.541488 6.576742 6.496119 5.307534 4.469085 + 29 C 6.527572 7.215780 7.175361 5.560024 4.885527 + 30 C 5.469000 5.930318 6.428313 4.620761 3.522513 + 31 H 3.517135 4.505340 5.333214 4.229079 2.565597 + 32 H 5.919897 7.106966 6.835683 5.921344 5.203065 + 33 H 3.297691 4.750031 4.169929 5.282071 4.762436 + 34 C 5.668524 6.992948 6.168897 6.589289 6.247063 + 35 H 6.205223 7.694284 7.009191 7.164468 6.677638 + 36 H 6.474628 7.517006 6.470006 6.926068 6.843113 + 37 H 5.506788 7.047492 6.297451 7.053997 6.609627 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.274508 0.000000 + 18 O 4.712330 2.223923 0.000000 + 19 H 4.199510 3.468982 1.347335 0.000000 + 20 O 4.284468 5.246024 3.265038 2.053659 0.000000 + 21 N 4.085897 4.583663 2.501160 1.153963 1.239873 + 22 H 5.607028 8.643587 6.814052 5.572274 4.796326 + 23 H 5.749282 6.538454 5.265872 4.705603 5.622931 + 24 H 6.107784 8.403788 6.852555 5.899410 5.977905 + 25 C 4.127920 5.408897 3.453273 2.229737 2.281037 + 26 C 5.349831 7.482867 5.840411 4.839508 4.915248 + 27 C 4.520052 5.185902 3.490726 2.660515 3.521619 + 28 C 4.422114 6.709761 4.773446 3.482315 2.740415 + 29 C 5.030376 7.634778 5.814948 4.616068 4.122279 + 30 C 5.120864 6.349450 4.826906 4.037887 4.674589 + 31 H 4.761676 4.333287 2.801419 2.369787 3.824664 + 32 H 4.607585 7.129958 5.157194 3.815771 2.458461 + 33 H 3.669775 4.247725 3.398687 3.114247 2.827704 + 34 C 4.410852 6.776524 5.359570 4.440784 2.750012 + 35 H 5.088145 7.355981 5.687192 4.618930 2.651313 + 36 H 4.584044 7.552332 6.294363 5.404782 3.772792 + 37 H 4.975569 6.521590 5.237614 4.516188 3.023635 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569594 0.000000 + 23 H 4.522188 4.284535 0.000000 + 24 H 5.243295 2.469996 2.474523 0.000000 + 25 C 1.399192 3.376096 3.379137 3.845264 0.000000 + 26 C 4.161761 2.146096 2.149293 1.081639 2.763627 + 27 C 2.387250 3.867156 2.136957 3.383580 1.395676 + 28 C 2.437522 2.137972 3.874004 3.387365 1.394557 + 29 C 3.687668 1.081779 3.392070 2.145538 2.393814 + 30 C 3.655813 3.391209 1.081592 2.146902 2.397177 + 31 H 2.587408 4.950098 2.483539 4.290626 2.145944 + 32 H 2.674586 2.483002 4.954654 4.290365 2.146886 + 33 H 3.304555 7.025359 7.315245 8.017306 4.456415 + 34 C 3.845573 5.966492 7.847228 7.710930 4.602473 + 35 H 3.831044 5.498552 7.759853 7.426310 4.456700 + 36 H 4.803744 6.360677 8.539164 8.214583 5.421065 + 37 H 4.136375 6.888962 8.427318 8.524864 5.139951 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405120 0.000000 + 28 C 2.409720 2.430293 0.000000 + 29 C 1.390463 2.785396 1.385713 0.000000 + 30 C 1.391959 1.383276 2.792428 2.411738 0.000000 + 31 H 3.396042 1.083166 3.403385 3.868331 2.155741 + 32 H 3.397167 3.403898 1.080925 2.156136 3.873102 + 33 H 6.985507 5.318187 5.091559 6.355380 6.538207 + 34 C 6.760944 5.890158 4.467383 5.680990 6.849245 + 35 H 6.499400 5.828478 4.118216 5.311646 6.715853 + 36 H 7.333861 6.686212 5.128482 6.210163 7.540036 + 37 H 7.528624 6.377331 5.224539 6.517744 7.467351 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285077 0.000000 + 33 H 5.248236 4.847088 0.000000 + 34 C 6.290236 3.697456 2.725209 0.000000 + 35 H 6.335354 3.194663 3.552297 1.092271 0.000000 + 36 H 7.142484 4.320609 3.411890 1.092231 1.758331 + 37 H 6.622492 4.513831 2.390595 1.089594 1.768764 + 36 37 + 36 H 0.000000 + 37 H 1.770700 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.726641 2.162835 1.195974 + 2 6 0 0.070873 2.562423 0.580321 + 3 6 0 1.201412 1.808114 0.382896 + 4 7 0 1.294509 0.515108 0.683213 + 5 6 0 2.494606 -0.272910 0.365692 + 6 6 0 2.527021 -1.324405 1.478940 + 7 6 0 1.046378 -1.548198 1.777030 + 8 6 0 0.473045 -0.140104 1.715490 + 9 1 0 -0.585381 -0.114754 1.464135 + 10 1 0 3.368308 0.377170 0.387710 + 11 6 0 2.496157 -0.939633 -1.037844 + 12 1 0 3.052128 -2.218786 1.157174 + 13 1 0 3.029488 -0.919270 2.358216 + 14 1 0 0.863962 -2.017328 2.740868 + 15 1 0 0.595968 -2.168482 0.999623 + 16 1 0 0.616907 0.393143 2.659053 + 17 8 0 3.480993 -1.624485 -1.283867 + 18 8 0 1.520236 -0.727241 -1.828127 + 19 1 0 0.378833 -0.087901 -1.506017 + 20 8 0 -0.561849 1.718323 -1.241088 + 21 7 0 -0.591413 0.478804 -1.243149 + 22 1 0 -4.674162 0.336285 0.804297 + 23 1 0 -2.719935 -3.356782 -0.144122 + 24 1 0 -4.635727 -2.133238 0.833604 + 25 6 0 -1.700794 -0.184646 -0.707569 + 26 6 0 -3.810005 -1.585944 0.399330 + 27 6 0 -1.672000 -1.580015 -0.702260 + 28 6 0 -2.779640 0.516676 -0.169957 + 29 6 0 -3.831005 -0.195719 0.384411 + 30 6 0 -2.732250 -2.275272 -0.149142 + 31 1 0 -0.824035 -2.095895 -1.135935 + 32 1 0 -2.787188 1.597064 -0.203210 + 33 1 0 2.020420 2.214449 -0.201060 + 34 6 0 -0.002720 3.997275 0.192900 + 35 1 0 -0.927644 4.190304 -0.355106 + 36 1 0 -0.005296 4.647799 1.070270 + 37 1 0 0.836804 4.277363 -0.442682 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.5007106 0.3316727 0.2618080 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.1657056546 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.1630162541 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.1557266706 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45859 LenP2D= 93698. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999910 -0.002221 0.001871 -0.013112 Ang= -1.54 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20342448. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 674. + Iteration 1 A*A^-1 deviation from orthogonality is 5.38D-15 for 2016 674. + Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 767. + Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2340 457. + Error on total polarization charges = 0.04349 + SCF Done: E(RM062X) = -879.404971472 A.U. after 13 cycles + NFock= 13 Conv=0.71D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45859 LenP2D= 93698. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000183713 0.000095978 0.000138478 + 2 6 -0.001098221 0.000874973 -0.000429512 + 3 6 0.002426340 -0.001906163 0.000906493 + 4 7 0.000119356 0.002522377 -0.000056835 + 5 6 -0.001439130 -0.001414683 0.000134730 + 6 6 0.000745791 -0.000173909 -0.000025108 + 7 6 -0.000115594 0.000223210 -0.000053848 + 8 6 0.000106539 -0.000155078 0.000598570 + 9 1 0.000212415 -0.000062485 0.000459935 + 10 1 -0.000038655 0.000179568 -0.000275090 + 11 6 -0.000758876 0.000589935 -0.000502068 + 12 1 0.000077971 -0.000026827 0.000091848 + 13 1 -0.000083569 0.000202349 -0.000025360 + 14 1 0.000046546 -0.000123828 -0.000041557 + 15 1 -0.000184056 0.000103689 -0.000189416 + 16 1 -0.000076289 -0.000037149 -0.000011908 + 17 8 0.000214741 -0.000111481 0.000013371 + 18 8 0.000786160 0.000088732 0.000824014 + 19 1 -0.000564699 0.000647979 -0.000138696 + 20 8 -0.000038635 0.004462700 -0.000131456 + 21 7 -0.000517113 -0.005613063 -0.001679523 + 22 1 -0.000037461 -0.000010942 0.000011394 + 23 1 -0.000008728 -0.000053198 0.000053752 + 24 1 -0.000034303 0.000005127 -0.000032391 + 25 6 0.000009196 0.000166770 -0.000095930 + 26 6 -0.000122605 0.000155576 0.000130135 + 27 6 -0.000180282 -0.000142239 -0.000103055 + 28 6 0.000413783 -0.000163399 -0.000259645 + 29 6 -0.000212432 -0.000367776 0.000200871 + 30 6 0.000012011 0.000134962 -0.000011550 + 31 1 -0.000011651 0.000084153 0.000086970 + 32 1 0.000013094 -0.000036367 0.000104306 + 33 1 -0.000027269 0.000031026 0.000030262 + 34 6 0.000162430 0.000079158 0.000246373 + 35 1 0.000005158 -0.000131097 -0.000026233 + 36 1 -0.000008323 -0.000096195 0.000015867 + 37 1 0.000022648 -0.000022380 0.000041813 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005613063 RMS 0.000866128 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.010385917 RMS 0.001332510 + Search for a saddle point. + Step number 58 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 13 15 21 22 23 + 24 26 27 28 29 + 30 32 33 34 35 + 36 37 38 39 40 + 41 42 44 45 46 + 47 48 49 50 51 + 52 53 54 55 56 + 57 58 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.18656 -0.00379 0.00080 0.00184 0.00344 + Eigenvalues --- 0.00973 0.01211 0.01520 0.01622 0.01787 + Eigenvalues --- 0.01809 0.01918 0.02075 0.02131 0.02243 + Eigenvalues --- 0.02377 0.02440 0.02668 0.02775 0.02865 + Eigenvalues --- 0.02889 0.03073 0.03559 0.03927 0.04071 + Eigenvalues --- 0.04228 0.04314 0.04482 0.04634 0.05216 + Eigenvalues --- 0.05394 0.05550 0.05606 0.05768 0.05927 + Eigenvalues --- 0.06018 0.06540 0.07108 0.07479 0.08875 + Eigenvalues --- 0.09338 0.10371 0.10564 0.10709 0.10814 + Eigenvalues --- 0.11289 0.11555 0.12038 0.12060 0.12317 + Eigenvalues --- 0.13389 0.14295 0.14608 0.14954 0.16002 + Eigenvalues --- 0.17106 0.17908 0.18477 0.18845 0.19040 + Eigenvalues --- 0.20559 0.21471 0.21712 0.22522 0.23280 + Eigenvalues --- 0.24296 0.24704 0.26831 0.27490 0.27536 + Eigenvalues --- 0.29771 0.30464 0.31597 0.32024 0.32491 + Eigenvalues --- 0.32616 0.32868 0.33072 0.33232 0.33364 + Eigenvalues --- 0.33542 0.33789 0.34133 0.34271 0.35198 + Eigenvalues --- 0.35405 0.35543 0.35577 0.35734 0.35778 + Eigenvalues --- 0.35821 0.36577 0.38738 0.41063 0.42253 + Eigenvalues --- 0.44523 0.45347 0.46532 0.50658 0.52551 + Eigenvalues --- 0.53572 0.60345 0.78572 1.16432 2.60013 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D11 D17 + 1 0.35507 0.34769 -0.30365 -0.22608 0.21513 + R4 R2 A65 D62 D4 + 1 -0.21469 0.21195 -0.19182 -0.17996 -0.16143 + RFO step: Lambda0=1.894489842D-05 Lambda=-3.83943259D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.03322350 RMS(Int)= 0.00055805 + Iteration 2 RMS(Cart)= 0.00451128 RMS(Int)= 0.00004068 + Iteration 3 RMS(Cart)= 0.00000623 RMS(Int)= 0.00004061 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004061 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04818 -0.00007 0.00000 -0.00053 -0.00053 2.04764 + R2 2.59525 0.00107 0.00000 0.00536 0.00536 2.60061 + R3 2.81202 -0.00023 0.00000 -0.00128 -0.00128 2.81073 + R4 2.51463 -0.00122 0.00000 -0.00546 -0.00546 2.50917 + R5 2.05006 -0.00003 0.00000 -0.00009 -0.00009 2.04997 + R6 2.77862 -0.00037 0.00000 0.00161 0.00160 2.78022 + R7 2.78355 0.00048 0.00000 0.00364 0.00369 2.78724 + R8 2.89444 -0.00002 0.00000 -0.00386 -0.00392 2.89052 + R9 2.05836 0.00008 0.00000 0.00083 0.00083 2.05919 + R10 2.93634 0.00157 0.00000 0.00234 0.00234 2.93868 + R11 2.88531 0.00015 0.00000 0.00173 0.00170 2.88701 + R12 2.05206 0.00002 0.00000 -0.00050 -0.00050 2.05156 + R13 2.06122 0.00001 0.00000 0.00057 0.00057 2.06179 + R14 2.87538 0.00017 0.00000 0.00010 0.00013 2.87552 + R15 2.05480 0.00001 0.00000 -0.00011 -0.00011 2.05470 + R16 2.06317 0.00016 0.00000 0.00107 0.00107 2.06423 + R17 2.05632 -0.00028 0.00000 -0.00070 -0.00070 2.05562 + R18 2.06608 -0.00005 0.00000 -0.00017 -0.00017 2.06591 + R19 2.31401 0.00022 0.00000 0.00302 0.00302 2.31703 + R20 2.40677 0.00079 0.00000 -0.00638 -0.00638 2.40039 + R21 2.54609 -0.00004 0.00000 0.04859 0.04859 2.59469 + R22 2.18067 -0.00080 0.00000 -0.03176 -0.03176 2.14891 + R23 2.34302 0.00442 0.00000 0.01062 0.01062 2.35364 + R24 2.64409 0.00025 0.00000 -0.00196 -0.00196 2.64213 + R25 2.04427 0.00002 0.00000 0.00005 0.00005 2.04432 + R26 2.04391 0.00006 0.00000 0.00018 0.00018 2.04409 + R27 2.04400 0.00001 0.00000 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0.00263 0.00270 1.95455 + A26 1.91933 0.00043 0.00000 -0.00260 -0.00260 1.91673 + A27 1.89319 -0.00007 0.00000 0.00269 0.00267 1.89586 + A28 1.80272 -0.00014 0.00000 -0.00306 -0.00316 1.79956 + A29 1.95003 0.00014 0.00000 0.00451 0.00455 1.95458 + A30 1.89070 0.00015 0.00000 -0.00300 -0.00299 1.88771 + A31 1.97948 0.00018 0.00000 0.00344 0.00346 1.98294 + A32 1.94643 -0.00019 0.00000 -0.00217 -0.00215 1.94429 + A33 1.89228 -0.00013 0.00000 -0.00005 -0.00006 1.89222 + A34 2.00673 -0.00459 0.00000 -0.00698 -0.00710 1.99964 + A35 2.08078 0.00891 0.00000 0.00550 0.00539 2.08617 + A36 2.19552 -0.00431 0.00000 0.00194 0.00182 2.19734 + A37 2.18944 0.01039 0.00000 0.02230 0.02230 2.21174 + A38 2.06154 0.00112 0.00000 0.00836 0.00832 2.06986 + A39 2.11879 -0.00085 0.00000 -0.01419 -0.01422 2.10457 + A40 2.08553 -0.00039 0.00000 0.00314 0.00311 2.08864 + A41 2.04785 0.00013 0.00000 0.00156 0.00153 2.04937 + A42 2.12056 0.00014 0.00000 -0.00051 -0.00054 2.12002 + A43 2.11447 -0.00028 0.00000 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0.00000 0.00010 0.00010 1.94091 + A62 1.87105 0.00012 0.00000 0.00071 0.00070 1.87176 + A63 1.89058 0.00006 0.00000 0.00034 0.00034 1.89092 + A64 1.89366 0.00005 0.00000 0.00041 0.00041 1.89407 + A65 3.13595 0.00543 0.00000 0.01926 0.01929 3.15524 + A66 3.12074 0.00097 0.00000 0.05853 0.05851 3.17925 + D1 0.23141 0.00001 0.00000 -0.01145 -0.01144 0.21997 + D2 -3.10195 0.00005 0.00000 -0.00893 -0.00893 -3.11087 + D3 -3.10960 -0.00018 0.00000 -0.00011 -0.00012 -3.10971 + D4 -0.15976 -0.00013 0.00000 0.00240 0.00240 -0.15737 + D5 -1.02234 -0.00013 0.00000 0.01425 0.01425 -1.00809 + D6 1.05078 -0.00013 0.00000 0.01416 0.01416 1.06495 + D7 -3.11735 -0.00011 0.00000 0.01458 0.01458 -3.10277 + D8 2.31645 0.00005 0.00000 0.00334 0.00334 2.31979 + D9 -1.89361 0.00005 0.00000 0.00325 0.00325 -1.89036 + D10 0.22144 0.00006 0.00000 0.00367 0.00367 0.22511 + D11 3.06448 0.00015 0.00000 -0.00227 -0.00225 3.06223 + D12 -0.44771 -0.00023 0.00000 -0.00139 -0.00140 -0.44911 + D13 0.10784 0.00012 0.00000 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0.00022 0.00000 -0.00290 -0.00293 -3.11694 + D67 0.00093 0.00018 0.00000 -0.01597 -0.01601 -0.01509 + D68 3.11134 -0.00003 0.00000 -0.01188 -0.01188 3.09946 + D69 -0.03658 0.00002 0.00000 -0.00888 -0.00888 -0.04547 + D70 -0.00370 0.00000 0.00000 0.00113 0.00113 -0.00256 + D71 3.13157 0.00005 0.00000 0.00413 0.00413 3.13570 + D72 -3.10619 0.00002 0.00000 0.01291 0.01290 -3.09329 + D73 0.04825 -0.00002 0.00000 0.01052 0.01051 0.05876 + D74 0.00773 -0.00001 0.00000 -0.00061 -0.00061 0.00712 + D75 -3.12102 -0.00005 0.00000 -0.00300 -0.00300 -3.12402 + D76 -0.00322 0.00001 0.00000 0.00066 0.00066 -0.00256 + D77 -3.14075 0.00001 0.00000 -0.00088 -0.00088 3.14155 + D78 3.13276 0.00001 0.00000 0.00141 0.00140 3.13417 + D79 -0.00477 0.00001 0.00000 -0.00013 -0.00013 -0.00491 + D80 0.00261 -0.00004 0.00000 -0.00003 -0.00003 0.00258 + D81 -3.13832 -0.00002 0.00000 0.00141 0.00141 -3.13691 + D82 -3.13336 -0.00004 0.00000 -0.00078 -0.00078 -3.13414 + D83 0.00889 -0.00002 0.00000 0.00066 0.00067 0.00955 + D84 3.13760 0.00003 0.00000 0.00029 0.00029 3.13789 + D85 -0.00465 0.00001 0.00000 -0.00115 -0.00115 -0.00580 + D86 0.00246 -0.00002 0.00000 -0.00277 -0.00277 -0.00031 + D87 -3.13978 -0.00003 0.00000 -0.00421 -0.00421 3.13919 + D88 -3.14100 0.00000 0.00000 -0.00143 -0.00143 3.14076 + D89 -0.00345 0.00000 0.00000 0.00011 0.00010 -0.00335 + D90 -0.01247 0.00005 0.00000 0.00102 0.00101 -0.01146 + D91 3.12507 0.00004 0.00000 0.00255 0.00255 3.12762 + Item Value Threshold Converged? + Maximum Force 0.010386 0.000450 NO + RMS Force 0.001333 0.000300 NO + Maximum Displacement 0.121126 0.001800 NO + RMS Displacement 0.035384 0.001200 NO + Predicted change in Energy=-3.658997D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.288835 2.304249 1.169920 + 2 6 0 0.490768 2.588861 0.473262 + 3 6 0 1.497631 1.692223 0.197316 + 4 7 0 1.463687 0.409025 0.536854 + 5 6 0 2.522064 -0.529438 0.132322 + 6 6 0 2.563485 -1.526433 1.291614 + 7 6 0 1.098148 -1.584915 1.719816 + 8 6 0 0.681248 -0.122378 1.668607 + 9 1 0 -0.387776 0.021324 1.527820 + 10 1 0 3.456194 0.019031 0.014095 + 11 6 0 2.286104 -1.251639 -1.224526 + 12 1 0 2.976016 -2.480746 0.979013 + 13 1 0 3.171259 -1.124379 2.103623 + 14 1 0 0.947698 -2.016809 2.706249 + 15 1 0 0.518673 -2.160839 0.994739 + 16 1 0 0.985246 0.410959 2.573204 + 17 8 0 3.151194 -2.066771 -1.525428 + 18 8 0 1.251783 -0.976498 -1.908610 + 19 1 0 0.233220 -0.127735 -1.551686 + 20 8 0 -0.467393 1.776600 -1.264055 + 21 7 0 -0.628663 0.541992 -1.232707 + 22 1 0 -4.454506 0.855655 1.244136 + 23 1 0 -3.020507 -3.033638 0.162775 + 24 1 0 -4.674934 -1.603280 1.320987 + 25 6 0 -1.741491 0.005788 -0.577781 + 26 6 0 -3.850550 -1.151585 0.785952 + 27 6 0 -1.860146 -1.385472 -0.545333 + 28 6 0 -2.673400 0.822573 0.061301 + 29 6 0 -3.725759 0.232016 0.743826 + 30 6 0 -2.919514 -1.957016 0.135782 + 31 1 0 -1.123635 -1.993357 -1.055843 + 32 1 0 -2.570336 1.897162 0.009000 + 33 1 0 2.297428 1.979787 -0.476786 + 34 6 0 0.552910 4.010091 0.039061 + 35 1 0 -0.393820 4.301527 -0.421071 + 36 1 0 0.720582 4.678815 0.886159 + 37 1 0 1.349592 4.165673 -0.687721 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083567 0.000000 + 3 C 2.124145 1.376183 0.000000 + 4 N 2.657814 2.387949 1.327793 0.000000 + 5 C 4.124020 3.737137 2.447339 1.471231 0.000000 + 6 C 4.777516 4.679904 3.562763 2.350578 1.529599 + 7 C 4.165537 4.398092 3.635550 2.347086 2.379434 + 8 C 2.660501 2.969166 2.474662 1.474945 2.431969 + 9 H 2.312926 2.911388 2.849019 2.135472 3.273824 + 10 H 4.536892 3.950774 2.582462 2.096535 1.089677 + 11 C 5.000802 4.566745 3.362982 2.556684 1.555084 + 12 H 5.795849 5.668612 4.495592 3.291416 2.174985 + 13 H 4.959792 4.861199 3.790551 2.778830 2.159036 + 14 H 4.749827 5.138795 4.511551 3.295025 3.363927 + 15 H 4.540899 4.778323 4.054668 2.776132 2.723749 + 16 H 2.678999 3.065538 2.747548 2.091801 3.033820 + 17 O 6.180980 5.722547 4.453331 3.637342 2.346770 + 18 O 4.755434 4.354796 3.408437 2.818665 2.445174 + 19 H 3.687034 3.398034 2.823117 2.482772 2.869852 + 20 O 2.496904 2.143854 2.450315 2.973651 4.025485 + 21 N 2.998942 2.890178 2.808759 2.743529 3.596991 + 22 H 4.410981 5.296601 6.101116 5.977017 7.199107 + 23 H 6.080247 6.636109 6.538236 5.665673 6.082108 + 24 H 5.876178 6.706502 7.086857 6.507450 7.373117 + 25 C 3.232273 3.572105 3.733196 3.417335 4.355297 + 26 C 4.977554 5.738968 6.085786 5.544247 6.436188 + 27 C 4.361782 4.728599 4.615019 3.929276 4.516167 + 28 C 3.018369 3.647114 4.262898 4.184813 5.368969 + 29 C 4.035858 4.838080 5.451118 5.196587 6.323689 + 30 C 5.113540 5.692882 5.729913 4.997145 5.625723 + 31 H 4.911245 5.093248 4.693075 3.873288 4.104378 + 32 H 2.592046 3.172435 4.077477 4.332034 5.642352 + 33 H 3.083127 2.130161 1.084796 2.046920 2.591849 + 34 C 2.212979 1.487376 2.507998 3.747664 4.949100 + 35 H 2.555660 2.124983 3.281533 4.418090 5.669819 + 36 H 2.595767 2.142710 3.161967 4.348025 5.562329 + 37 H 3.098415 2.138176 2.631190 3.952848 4.908282 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527740 0.000000 + 8 C 2.378300 1.521657 0.000000 + 9 H 3.340851 2.196551 1.087789 0.000000 + 10 H 2.194867 3.323027 3.233841 4.131280 0.000000 + 11 C 2.546254 3.192406 3.495856 4.042954 2.125534 + 12 H 1.085640 2.208549 3.362053 4.228078 2.722228 + 13 H 1.091052 2.158053 2.719080 3.782977 2.398896 + 14 H 2.202823 1.087299 2.176365 2.706690 4.205341 + 15 H 2.161449 1.092345 2.153103 2.422326 3.787153 + 16 H 2.808344 2.173598 1.093234 1.769134 3.578859 + 17 O 2.927984 3.870245 4.481423 5.119256 2.610312 + 18 O 3.502060 3.682288 3.721762 3.936097 3.089870 + 19 H 3.933299 3.684317 3.251313 3.145029 3.586191 + 20 O 5.160203 4.759641 3.677771 3.298773 4.485225 + 21 N 4.565127 4.027778 3.251903 2.819509 4.302796 + 22 H 7.411397 6.083964 5.245255 4.161115 8.049355 + 23 H 5.892955 4.635353 4.944285 4.257629 7.161602 + 24 H 7.238887 5.786872 5.567998 4.589318 8.393754 + 25 C 4.937121 3.984073 3.306410 2.503266 5.231293 + 26 C 6.444848 5.054651 4.730280 3.730535 7.440069 + 27 C 4.791947 3.731243 3.599391 2.906013 5.527120 + 28 C 5.869963 4.771922 3.837972 2.831387 6.182219 + 29 C 6.553381 5.246320 4.516916 3.435283 7.222072 + 30 C 5.620020 4.334654 4.322144 3.501613 6.676018 + 31 H 4.395842 3.578747 3.765739 3.357937 5.115595 + 32 H 6.302557 5.339431 4.172006 3.254098 6.312406 + 33 H 3.935937 4.355505 3.410842 3.881281 2.329864 + 34 C 6.021993 5.867394 4.444006 4.360225 4.935407 + 35 H 6.756039 6.438910 5.009337 4.703015 5.775097 + 36 H 6.485814 6.330232 4.864691 4.830363 5.473358 + 37 H 6.147469 6.239288 4.938253 5.010260 4.703717 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.615773 0.000000 + 13 H 3.446196 1.772738 0.000000 + 14 H 4.222299 2.704192 2.470590 0.000000 + 15 H 2.979193 2.478128 3.056155 1.770332 0.000000 + 16 H 4.345022 3.855718 2.712272 2.431700 3.053422 + 17 O 1.226117 2.544463 3.749469 4.771267 3.645581 + 18 O 1.270233 3.684306 4.450199 4.740426 3.220178 + 19 H 2.363160 4.411806 4.794440 4.712652 3.270975 + 20 O 4.093109 5.917214 5.744277 5.670604 4.645202 + 21 N 3.422432 5.198303 5.324218 4.954569 3.685538 + 22 H 7.481364 8.149510 7.925373 6.290678 5.821851 + 23 H 5.767169 6.077024 6.763884 4.821810 3.738949 + 24 H 7.420198 7.708692 7.899659 5.805511 5.233629 + 25 C 4.268598 5.555298 5.709844 4.701860 3.503632 + 26 C 6.458371 6.957439 7.144425 5.240166 4.489132 + 27 C 4.203641 5.187650 5.692115 4.342276 2.937992 + 28 C 5.527422 6.608329 6.490126 5.307560 4.467817 + 29 C 6.497548 7.233822 7.159449 5.545225 4.878926 + 30 C 5.426458 5.978511 6.454703 4.643943 3.549715 + 31 H 3.493554 4.602752 5.402172 4.294684 2.632511 + 32 H 5.917900 7.132253 6.817849 5.913619 5.194327 + 33 H 3.316829 4.740906 4.130125 5.284530 4.740689 + 34 C 5.682114 6.991847 6.122169 6.602520 6.244587 + 35 H 6.218134 7.701640 6.965940 7.176432 6.678274 + 36 H 6.486612 7.506991 6.416002 6.942311 6.843495 + 37 H 5.523811 7.042595 6.252577 7.064250 6.598928 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.256354 0.000000 + 18 O 4.699227 2.223350 0.000000 + 19 H 4.227345 3.503587 1.373050 0.000000 + 20 O 4.324314 5.285262 3.309165 2.049410 0.000000 + 21 N 4.136041 4.602026 2.509728 1.137155 1.245492 + 22 H 5.617391 8.605681 6.771878 5.546030 4.799608 + 23 H 5.807019 6.471071 5.174449 4.687258 5.629620 + 24 H 6.137007 8.340575 6.778579 5.875327 5.984099 + 25 C 4.186641 5.397399 3.419896 2.205857 2.286936 + 26 C 5.387091 7.429971 5.772792 4.815600 4.921642 + 27 C 4.587885 5.151532 3.421971 2.641369 3.529167 + 28 C 4.456992 6.692677 4.745975 3.457348 2.744669 + 29 C 5.056898 7.597791 5.768176 4.590458 4.127260 + 30 C 5.176435 6.294852 4.747702 4.016659 4.681061 + 31 H 4.837158 4.301171 2.720998 2.359547 3.832308 + 32 H 4.628835 7.127633 5.152063 3.794189 2.461214 + 33 H 3.672258 4.266521 3.447189 3.139746 2.881893 + 34 C 4.422957 6.791683 5.398881 4.444578 2.779858 + 35 H 5.099414 7.371699 5.725237 4.614090 2.662948 + 36 H 4.596821 7.564824 6.330519 5.411425 3.802309 + 37 H 4.986407 6.541474 5.286025 4.519521 3.056348 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.568393 0.000000 + 23 H 4.522545 4.283957 0.000000 + 24 H 5.243650 2.469991 2.474774 0.000000 + 25 C 1.398153 3.376700 3.379706 3.847013 0.000000 + 26 C 4.162181 2.145625 2.149289 1.081619 2.765395 + 27 C 2.388336 3.867241 2.136424 3.384321 1.396687 + 28 C 2.436008 2.138347 3.873131 3.387877 1.394281 + 29 C 3.687109 1.081808 3.391091 2.145312 2.394815 + 30 C 3.655927 3.390541 1.081685 2.147404 2.397813 + 31 H 2.589261 4.949896 2.483010 4.291061 2.146362 + 32 H 2.673653 2.482015 4.953695 4.289959 2.146763 + 33 H 3.346741 7.057893 7.336477 8.042648 4.496636 + 34 C 3.878301 6.039610 7.899286 7.777122 4.656094 + 35 H 3.853312 5.579975 7.813130 7.498630 4.504903 + 36 H 4.839769 6.444085 8.602381 8.292490 5.481068 + 37 H 4.164321 6.955275 8.464702 8.579665 5.183776 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405979 0.000000 + 28 C 2.410001 2.429990 0.000000 + 29 C 1.389856 2.785446 1.386382 0.000000 + 30 C 1.392217 1.383055 2.791458 2.410728 0.000000 + 31 H 3.396594 1.082863 3.402829 3.868092 2.155567 + 32 H 3.396685 3.404018 1.080787 2.155849 3.872040 + 33 H 7.014103 5.349306 5.132038 6.389317 6.564308 + 34 C 6.825775 5.939398 4.535399 5.751308 6.904596 + 35 H 6.568282 5.874309 4.187158 5.386995 6.771896 + 36 H 7.409376 6.744249 5.202894 6.290010 7.605762 + 37 H 7.581981 6.413883 5.284110 6.578919 7.509377 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285204 0.000000 + 33 H 5.274927 4.892641 0.000000 + 34 C 6.328586 3.770946 2.726092 0.000000 + 35 H 6.368762 3.271567 3.554771 1.092224 0.000000 + 36 H 7.189602 4.397401 3.410105 1.092191 1.758718 + 37 H 6.647256 4.582292 2.391858 1.089551 1.768911 + 36 37 + 36 H 0.000000 + 37 H 1.770894 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.656432 2.219981 1.184495 + 2 6 0 0.144594 2.595845 0.559035 + 3 6 0 1.254607 1.808805 0.353315 + 4 7 0 1.321220 0.520815 0.669033 + 5 6 0 2.496847 -0.299771 0.338786 + 6 6 0 2.543663 -1.314922 1.482004 + 7 6 0 1.061688 -1.526607 1.786852 + 8 6 0 0.506861 -0.111101 1.724005 + 9 1 0 -0.556313 -0.069452 1.497705 + 10 1 0 3.378260 0.340126 0.306544 + 11 6 0 2.444035 -1.009475 -1.043899 + 12 1 0 3.072925 -2.216655 1.189816 + 13 1 0 3.040990 -0.874527 2.347517 + 14 1 0 0.875931 -1.994242 2.750715 + 15 1 0 0.602716 -2.139265 1.007615 + 16 1 0 0.682391 0.427998 2.658735 + 17 8 0 3.407345 -1.728712 -1.284930 + 18 8 0 1.445996 -0.820875 -1.806683 + 19 1 0 0.322615 -0.084516 -1.521975 + 20 8 0 -0.584849 1.734802 -1.263772 + 21 7 0 -0.624506 0.489942 -1.264913 + 22 1 0 -4.649704 0.369268 0.892269 + 23 1 0 -2.753458 -3.334467 -0.126990 + 24 1 0 -4.629909 -2.100560 0.912678 + 25 6 0 -1.727626 -0.167869 -0.712426 + 26 6 0 -3.814117 -1.557881 0.454548 + 27 6 0 -1.709523 -1.564438 -0.711374 + 28 6 0 -2.784626 0.538517 -0.139899 + 29 6 0 -3.824591 -0.168103 0.444239 + 30 6 0 -2.758217 -2.252795 -0.128924 + 31 1 0 -0.877456 -2.085136 -1.168683 + 32 1 0 -2.785089 1.618965 -0.166913 + 33 1 0 2.073549 2.189052 -0.247956 + 34 6 0 0.099845 4.026154 0.153447 + 35 1 0 -0.830996 4.234270 -0.378695 + 36 1 0 0.131338 4.687962 1.021721 + 37 1 0 0.933075 4.276024 -0.502613 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4938267 0.3321121 0.2607231 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1529.5067381259 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1529.5040421742 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1529.4967294632 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45840 LenP2D= 93578. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.24D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999933 0.006552 -0.005904 0.007442 Ang= 1.32 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20342448. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 463. + Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1248 746. + Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 463. + Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 921 114. + Error on total polarization charges = 0.04375 + SCF Done: E(RM062X) = -879.404767789 A.U. after 12 cycles + NFock= 12 Conv=0.53D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.59 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45840 LenP2D= 93578. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000178368 0.000153347 0.000583002 + 2 6 -0.000343774 -0.001758995 -0.001723471 + 3 6 -0.002663062 0.002039891 -0.000575481 + 4 7 0.000332942 -0.001910873 0.000374766 + 5 6 -0.000256200 0.001420458 -0.001532546 + 6 6 -0.000542541 0.000099736 0.000016785 + 7 6 0.000203107 0.000038307 -0.000033840 + 8 6 0.000608055 0.000340926 -0.000365191 + 9 1 -0.000478257 0.000090630 -0.000634869 + 10 1 0.000000552 -0.000284869 0.000523974 + 11 6 -0.000925597 -0.003800558 0.001932880 + 12 1 -0.000168620 -0.000041079 -0.000100999 + 13 1 0.000217391 -0.000164285 -0.000101055 + 14 1 0.000043938 0.000030250 0.000026047 + 15 1 -0.000058254 -0.000071975 0.000244639 + 16 1 -0.000301570 0.000108507 0.000113994 + 17 8 0.000586750 0.001075228 -0.000699174 + 18 8 0.000718435 0.002216700 -0.000689907 + 19 1 -0.000430619 -0.000793027 0.000029883 + 20 8 0.001191504 -0.003848285 0.000916609 + 21 7 0.000861387 0.005202854 0.000109888 + 22 1 0.000022309 0.000007369 -0.000038989 + 23 1 0.000039361 0.000016220 0.000032386 + 24 1 -0.000022255 -0.000001728 -0.000032453 + 25 6 0.000694486 -0.000671299 0.001848539 + 26 6 0.000156260 -0.000176459 -0.000172860 + 27 6 0.000241625 0.000181128 -0.000122577 + 28 6 -0.000301612 0.000134988 -0.000002639 + 29 6 0.000154545 0.000365139 -0.000198618 + 30 6 -0.000166303 -0.000068203 0.000020005 + 31 1 0.000073941 -0.000023867 0.000066065 + 32 1 0.000166626 0.000076384 0.000128390 + 33 1 0.000141741 -0.000099980 -0.000019990 + 34 6 -0.000015339 -0.000151969 0.000035270 + 35 1 0.000033104 0.000117552 -0.000043049 + 36 1 -0.000063159 0.000113469 0.000031161 + 37 1 0.000070737 0.000038369 0.000053426 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005202854 RMS 0.000979332 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021247117 RMS 0.002535949 + Search for a saddle point. + Step number 59 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.18649 -0.00379 0.00080 0.00184 0.00344 + Eigenvalues --- 0.00973 0.01211 0.01520 0.01622 0.01787 + Eigenvalues --- 0.01809 0.01918 0.02075 0.02131 0.02243 + Eigenvalues --- 0.02377 0.02440 0.02668 0.02773 0.02865 + Eigenvalues --- 0.02889 0.03074 0.03559 0.03927 0.04071 + Eigenvalues --- 0.04228 0.04313 0.04482 0.04635 0.05217 + Eigenvalues --- 0.05394 0.05550 0.05606 0.05768 0.05927 + Eigenvalues --- 0.06016 0.06541 0.07108 0.07479 0.08874 + Eigenvalues --- 0.09338 0.10371 0.10564 0.10708 0.10812 + Eigenvalues --- 0.11288 0.11557 0.12038 0.12060 0.12317 + Eigenvalues --- 0.13388 0.14295 0.14609 0.14956 0.15999 + Eigenvalues --- 0.17106 0.17907 0.18474 0.18843 0.19039 + Eigenvalues --- 0.20557 0.21471 0.21711 0.22515 0.23266 + Eigenvalues --- 0.24306 0.24712 0.26839 0.27483 0.27535 + Eigenvalues --- 0.29769 0.30463 0.31590 0.32019 0.32491 + Eigenvalues --- 0.32616 0.32867 0.33072 0.33232 0.33364 + Eigenvalues --- 0.33541 0.33788 0.34133 0.34271 0.35195 + Eigenvalues --- 0.35405 0.35543 0.35577 0.35734 0.35778 + Eigenvalues --- 0.35821 0.36576 0.38743 0.41063 0.42248 + Eigenvalues --- 0.44525 0.45347 0.46534 0.50658 0.52551 + Eigenvalues --- 0.53569 0.60346 0.78572 1.16500 2.60045 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D11 R4 + 1 0.35506 0.34765 -0.30363 -0.22639 -0.21471 + D17 R2 A65 D62 D4 + 1 0.21465 0.21193 -0.19068 -0.18216 -0.16132 + RFO step: Lambda0=4.078474462D-04 Lambda=-5.25668714D-03. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.375 + Iteration 1 RMS(Cart)= 0.03004844 RMS(Int)= 0.00057373 + Iteration 2 RMS(Cart)= 0.00461010 RMS(Int)= 0.00003369 + Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00003358 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003358 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04764 0.00021 0.00000 0.00052 0.00052 2.04817 + R2 2.60061 -0.00106 0.00000 -0.00658 -0.00658 2.59403 + R3 2.81073 0.00009 0.00000 0.00062 0.00062 2.81135 + R4 2.50917 0.00086 0.00000 0.00619 0.00619 2.51536 + R5 2.04997 0.00009 0.00000 0.00015 0.00015 2.05011 + R6 2.78022 0.00082 0.00000 -0.00233 -0.00234 2.77789 + R7 2.78724 -0.00055 0.00000 -0.00285 -0.00283 2.78441 + R8 2.89052 -0.00023 0.00000 0.00195 0.00193 2.89245 + R9 2.05919 -0.00020 0.00000 -0.00011 -0.00011 2.05908 + R10 2.93868 -0.00314 0.00000 -0.00429 -0.00429 2.93439 + R11 2.88701 0.00005 0.00000 -0.00127 -0.00129 2.88572 + R12 2.05156 -0.00000 0.00000 0.00041 0.00041 2.05198 + R13 2.06179 -0.00001 0.00000 -0.00039 -0.00039 2.06140 + R14 2.87552 -0.00022 0.00000 -0.00010 -0.00008 2.87544 + R15 2.05470 0.00001 0.00000 0.00014 0.00014 2.05484 + R16 2.06423 -0.00010 0.00000 -0.00047 -0.00047 2.06376 + R17 2.05562 0.00056 0.00000 0.00095 0.00095 2.05657 + R18 2.06591 0.00006 0.00000 0.00023 0.00023 2.06614 + R19 2.31703 -0.00013 0.00000 -0.00305 -0.00305 2.31398 + R20 2.40039 -0.00327 0.00000 0.00575 0.00575 2.40614 + R21 2.59469 -0.00112 0.00000 -0.06692 -0.06692 2.52777 + R22 2.14891 -0.00098 0.00000 0.03849 0.03849 2.18740 + R23 2.35364 -0.00368 0.00000 -0.00870 -0.00870 2.34494 + R24 2.64213 -0.00007 0.00000 0.00349 0.00349 2.64561 + R25 2.04432 -0.00003 0.00000 -0.00007 -0.00007 2.04425 + R26 2.04409 -0.00001 0.00000 -0.00003 -0.00003 2.04406 + R27 2.04396 0.00000 0.00000 0.00007 0.00007 2.04403 + R28 2.63936 -0.00022 0.00000 -0.00169 -0.00169 2.63767 + R29 2.63481 -0.00000 0.00000 -0.00012 -0.00011 2.63470 + R30 2.62645 0.00028 0.00000 0.00081 0.00081 2.62726 + R31 2.63091 -0.00005 0.00000 -0.00047 -0.00047 2.63044 + R32 2.61360 -0.00002 0.00000 0.00052 0.00052 2.61412 + R33 2.04631 0.00004 0.00000 0.00023 0.00023 2.04655 + R34 2.61988 -0.00037 0.00000 -0.00075 -0.00075 2.61913 + R35 2.04239 0.00008 0.00000 0.00025 0.00025 2.04264 + R36 2.06400 0.00003 0.00000 0.00022 0.00022 2.06423 + R37 2.06394 0.00008 0.00000 0.00014 0.00014 2.06409 + R38 2.05895 0.00002 0.00000 0.00007 0.00007 2.05903 + A1 2.07622 0.00002 0.00000 0.00064 0.00063 2.07685 + A2 2.05865 -0.00006 0.00000 -0.00235 -0.00236 2.05629 + A3 2.13348 -0.00001 0.00000 0.00056 0.00055 2.13404 + A4 2.16479 -0.00108 0.00000 -0.00132 -0.00133 2.16347 + A5 2.08439 0.00058 0.00000 0.00255 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-0.00144 -0.00146 2.04791 + A42 2.12002 -0.00024 0.00000 0.00065 0.00063 2.12065 + A43 2.11309 0.00038 0.00000 0.00119 0.00118 2.11428 + A44 2.09342 -0.00006 0.00000 -0.00045 -0.00045 2.09297 + A45 2.09337 -0.00008 0.00000 -0.00047 -0.00046 2.09291 + A46 2.09638 0.00015 0.00000 0.00092 0.00092 2.09730 + A47 2.08077 -0.00016 0.00000 -0.00005 -0.00004 2.08073 + A48 2.08341 0.00008 0.00000 0.00041 0.00041 2.08382 + A49 2.11900 0.00008 0.00000 -0.00037 -0.00037 2.11863 + A50 2.07540 -0.00019 0.00000 -0.00056 -0.00056 2.07484 + A51 2.09040 0.00003 0.00000 -0.00048 -0.00048 2.08992 + A52 2.11734 0.00015 0.00000 0.00104 0.00104 2.11838 + A53 2.09368 0.00006 0.00000 -0.00008 -0.00008 2.09361 + A54 2.08685 0.00001 0.00000 0.00059 0.00059 2.08744 + A55 2.10265 -0.00006 0.00000 -0.00052 -0.00052 2.10213 + A56 2.09639 0.00008 0.00000 0.00033 0.00033 2.09672 + A57 2.08877 0.00004 0.00000 0.00064 0.00064 2.08941 + A58 2.09803 -0.00012 0.00000 -0.00097 -0.00097 2.09706 + A59 1.91955 0.00017 0.00000 0.00138 0.00138 1.92093 + A60 1.94448 0.00006 0.00000 -0.00000 -0.00000 1.94448 + A61 1.94091 -0.00001 0.00000 0.00013 0.00013 1.94104 + A62 1.87176 -0.00012 0.00000 -0.00075 -0.00075 1.87101 + A63 1.89092 -0.00005 0.00000 -0.00046 -0.00046 1.89046 + A64 1.89407 -0.00005 0.00000 -0.00037 -0.00037 1.89371 + A65 3.15524 -0.01115 0.00000 -0.01658 -0.01652 3.13872 + A66 3.17925 0.00065 0.00000 -0.04459 -0.04464 3.13462 + D1 0.21997 0.00063 0.00000 0.01059 0.01060 0.23056 + D2 -3.11087 -0.00010 0.00000 0.00658 0.00658 -3.10429 + D3 -3.10971 0.00039 0.00000 0.00312 0.00312 -3.10659 + D4 -0.15737 -0.00035 0.00000 -0.00089 -0.00090 -0.15826 + D5 -1.00809 -0.00016 0.00000 -0.01375 -0.01375 -1.02184 + D6 1.06495 -0.00017 0.00000 -0.01379 -0.01379 1.05115 + D7 -3.10277 -0.00020 0.00000 -0.01417 -0.01417 -3.11694 + D8 2.31979 0.00007 0.00000 -0.00666 -0.00666 2.31313 + D9 -1.89036 0.00007 0.00000 -0.00670 -0.00670 -1.89707 + D10 0.22511 0.00003 0.00000 -0.00708 -0.00708 0.21803 + D11 3.06223 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-0.00008 0.00000 0.00190 0.00196 -0.19053 + D65 2.90936 0.00008 0.00000 0.01354 0.01359 2.92296 + D66 -3.11694 0.00011 0.00000 -0.00242 -0.00248 -3.11942 + D67 -0.01509 0.00027 0.00000 0.00922 0.00916 -0.00593 + D68 3.09946 0.00022 0.00000 0.01114 0.01114 3.11060 + D69 -0.04547 0.00019 0.00000 0.01016 0.01016 -0.03531 + D70 -0.00256 0.00007 0.00000 -0.00044 -0.00044 -0.00301 + D71 3.13570 0.00004 0.00000 -0.00142 -0.00142 3.13427 + D72 -3.09329 -0.00025 0.00000 -0.01253 -0.01254 -3.10583 + D73 0.05876 -0.00023 0.00000 -0.01256 -0.01257 0.04619 + D74 0.00712 -0.00010 0.00000 -0.00052 -0.00052 0.00660 + D75 -3.12402 -0.00007 0.00000 -0.00056 -0.00055 -3.12457 + D76 -0.00256 0.00000 0.00000 0.00024 0.00024 -0.00232 + D77 3.14155 0.00001 0.00000 0.00129 0.00129 -3.14034 + D78 3.13417 0.00003 0.00000 -0.00016 -0.00016 3.13400 + D79 -0.00491 0.00003 0.00000 0.00089 0.00089 -0.00402 + D80 0.00258 -0.00002 0.00000 -0.00143 -0.00144 0.00115 + D81 -3.13691 -0.00004 0.00000 -0.00227 -0.00227 -3.13918 + D82 -3.13414 -0.00005 0.00000 -0.00103 -0.00103 -3.13518 + D83 0.00955 -0.00006 0.00000 -0.00187 -0.00187 0.00768 + D84 3.13789 -0.00000 0.00000 0.00080 0.00080 3.13869 + D85 -0.00580 0.00001 0.00000 0.00164 0.00163 -0.00417 + D86 -0.00031 0.00002 0.00000 0.00180 0.00180 0.00150 + D87 3.13919 0.00004 0.00000 0.00264 0.00263 -3.14136 + D88 3.14076 0.00005 0.00000 0.00135 0.00135 -3.14108 + D89 -0.00335 0.00005 0.00000 0.00030 0.00030 -0.00305 + D90 -0.01146 0.00002 0.00000 0.00137 0.00137 -0.01009 + D91 3.12762 0.00002 0.00000 0.00032 0.00032 3.12794 + Item Value Threshold Converged? + Maximum Force 0.021247 0.000450 NO + RMS Force 0.002536 0.000300 NO + Maximum Displacement 0.110962 0.001800 NO + RMS Displacement 0.027641 0.001200 NO + Predicted change in Energy=-8.417693D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.303255 2.299745 1.164881 + 2 6 0 0.474752 2.583258 0.465568 + 3 6 0 1.482502 1.691638 0.193973 + 4 7 0 1.447711 0.404676 0.532005 + 5 6 0 2.507096 -0.532658 0.132011 + 6 6 0 2.530402 -1.545248 1.279577 + 7 6 0 1.067920 -1.585430 1.717121 + 8 6 0 0.662010 -0.119965 1.662701 + 9 1 0 -0.406122 0.028016 1.515835 + 10 1 0 3.448051 0.009206 0.041156 + 11 6 0 2.300387 -1.230723 -1.239561 + 12 1 0 2.923117 -2.503349 0.952610 + 13 1 0 3.152068 -1.167531 2.092474 + 14 1 0 0.921593 -2.011696 2.706700 + 15 1 0 0.476897 -2.160496 1.001118 + 16 1 0 0.961877 0.414287 2.568283 + 17 8 0 3.170564 -2.035934 -1.545886 + 18 8 0 1.292888 -0.917780 -1.952472 + 19 1 0 0.275173 -0.143151 -1.560702 + 20 8 0 -0.442388 1.763784 -1.263237 + 21 7 0 -0.602021 0.533775 -1.225802 + 22 1 0 -4.431687 0.867006 1.246385 + 23 1 0 -2.999853 -3.030442 0.190265 + 24 1 0 -4.657282 -1.591096 1.332155 + 25 6 0 -1.712928 0.002953 -0.559386 + 26 6 0 -3.828928 -1.143520 0.799727 + 27 6 0 -1.833917 -1.387078 -0.521722 + 28 6 0 -2.645084 0.825168 0.072197 + 29 6 0 -3.701385 0.240098 0.752547 + 30 6 0 -2.896789 -1.954172 0.158215 + 31 1 0 -1.097307 -1.998655 -1.027926 + 32 1 0 -2.538258 1.899292 0.015334 + 33 1 0 2.284706 1.978612 -0.477640 + 34 6 0 0.533824 4.005083 0.031761 + 35 1 0 -0.409401 4.293018 -0.437953 + 36 1 0 0.689684 4.674755 0.880463 + 37 1 0 1.337052 4.164976 -0.686894 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083842 0.000000 + 3 C 2.121646 1.372701 0.000000 + 4 N 2.656633 2.386898 1.331070 0.000000 + 5 C 4.121577 3.735052 2.449720 1.469995 0.000000 + 6 C 4.777733 4.683254 3.571283 2.352294 1.530618 + 7 C 4.156882 4.392744 3.637449 2.347182 2.385818 + 8 C 2.652274 2.962366 2.472302 1.473448 2.432626 + 9 H 2.300978 2.899701 2.842861 2.132251 3.273555 + 10 H 4.536698 3.955551 2.591779 2.097305 1.089618 + 11 C 5.002449 4.559261 3.356211 2.557348 1.552814 + 12 H 5.790013 5.666152 4.499869 3.287909 2.174875 + 13 H 4.982137 4.887051 3.816623 2.794948 2.159276 + 14 H 4.739829 5.131856 4.510333 3.293168 3.366065 + 15 H 4.530917 4.773890 4.062225 2.782564 2.743522 + 16 H 2.669278 3.059924 2.745910 2.093455 3.036417 + 17 O 6.181730 5.714043 4.446511 3.639015 2.348482 + 18 O 4.755841 4.332843 3.384116 2.818774 2.442885 + 19 H 3.705553 3.402780 2.811224 2.460565 2.828157 + 20 O 2.490455 2.121662 2.415339 2.939820 3.989964 + 21 N 2.987185 2.867150 2.775183 2.703322 3.556338 + 22 H 4.370736 5.256267 6.063433 5.940658 7.165724 + 23 H 6.052471 6.607745 6.510726 5.630067 6.047214 + 24 H 5.841590 6.671880 7.054697 6.472580 7.340909 + 25 C 3.199301 3.534749 3.691880 3.367811 4.309699 + 26 C 4.941637 5.702824 6.051144 5.505589 6.400328 + 27 C 4.333615 4.697687 4.581413 3.884560 4.472336 + 28 C 2.975315 3.602638 4.219309 4.139953 5.328436 + 29 C 3.994928 4.797174 5.412177 5.156444 6.287086 + 30 C 5.082874 5.661275 5.698368 4.957678 5.587787 + 31 H 4.890313 5.069104 4.665481 3.832297 4.060335 + 32 H 2.545007 3.122299 4.030080 4.288214 5.602106 + 33 H 3.081971 2.128655 1.084873 2.048711 2.593764 + 34 C 2.211977 1.487704 2.505660 3.748115 4.949237 + 35 H 2.559977 2.126348 3.278079 4.416886 5.667271 + 36 H 2.589883 2.143056 3.162090 4.350816 5.565997 + 37 H 3.098187 2.138588 2.629540 3.954467 4.909926 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527060 0.000000 + 8 C 2.380988 1.521615 0.000000 + 9 H 3.339783 2.194658 1.088289 0.000000 + 10 H 2.189085 3.319148 3.226162 4.126704 0.000000 + 11 C 2.549096 3.222850 3.513003 4.062243 2.120092 + 12 H 1.085859 2.206538 3.361154 4.220055 2.723827 + 13 H 1.090844 2.158519 2.735414 3.797705 2.383322 + 14 H 2.200572 1.087374 2.176227 2.709504 4.191916 + 15 H 2.161701 1.092094 2.153074 2.415417 3.802222 + 16 H 2.821491 2.175911 1.093354 1.768692 3.568126 + 17 O 2.938337 3.907849 4.500979 5.140691 2.603516 + 18 O 3.517285 3.736613 3.755528 3.976219 3.078730 + 19 H 3.888331 3.667797 3.246615 3.155716 3.557571 + 20 O 5.123775 4.730835 3.650934 3.276804 4.462678 + 21 N 4.517890 3.992559 3.220031 2.794770 4.275914 + 22 H 7.368226 6.040009 5.205111 4.120884 8.017398 + 23 H 5.828903 4.578878 4.903894 4.223593 7.130018 + 24 H 7.188022 5.738133 5.528866 4.552761 8.362062 + 25 C 4.876941 3.929193 3.254706 2.452532 5.195805 + 26 C 6.390048 5.001601 4.686247 3.687941 7.406661 + 27 C 4.724084 3.670479 3.550624 2.862294 5.492324 + 28 C 5.819132 4.722622 3.789440 2.780737 6.147606 + 29 C 6.503874 5.197040 4.471827 3.389151 7.188451 + 30 C 5.556894 4.276105 4.277014 3.460582 6.642707 + 31 H 4.323242 3.520546 3.723459 3.325034 5.082787 + 32 H 6.257354 5.295648 4.127098 3.209234 6.277659 + 33 H 3.945348 4.358892 3.408552 3.875477 2.345439 + 34 C 6.029059 5.863406 4.437614 4.347762 4.945690 + 35 H 6.758528 6.432960 5.003508 4.691220 5.784508 + 36 H 6.498921 6.327161 4.858189 4.816292 5.484558 + 37 H 6.156115 6.238500 4.933254 5.000511 4.717711 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.610170 0.000000 + 13 H 3.439741 1.770909 0.000000 + 14 H 4.252525 2.706410 2.462703 0.000000 + 15 H 3.034838 2.470606 3.055091 1.768871 0.000000 + 16 H 4.358594 3.869039 2.743261 2.430263 3.052985 + 17 O 1.224504 2.553857 3.740606 4.810711 3.709258 + 18 O 1.273274 3.689332 4.458757 4.800249 3.306642 + 19 H 2.321084 4.347284 4.761468 4.703194 3.267001 + 20 O 4.060842 5.868988 5.724816 5.645803 4.623025 + 21 N 3.396706 5.137723 5.291369 4.925992 3.658188 + 22 H 7.476711 8.095600 7.897376 6.251164 5.772358 + 23 H 5.777191 5.995045 6.703355 4.769489 3.674517 + 24 H 7.426490 7.644522 7.857700 5.761087 5.176253 + 25 C 4.253385 5.482754 5.663090 4.654764 3.451234 + 26 C 6.460248 6.889312 7.099724 5.192083 4.428874 + 27 C 4.199072 5.103830 5.634028 4.290185 2.873513 + 28 C 5.514080 6.546680 6.454406 5.263990 4.418581 + 29 C 6.492540 7.172904 7.123668 5.501019 4.825212 + 30 C 5.430266 5.899488 6.399128 4.591092 3.483505 + 31 H 3.489819 4.510105 5.337121 4.245416 2.573195 + 32 H 5.897817 7.077313 6.789679 5.874509 5.152166 + 33 H 3.298575 4.747753 4.154037 5.284000 4.752591 + 34 C 5.670156 6.994024 6.152860 6.596006 6.241576 + 35 H 6.204614 7.696100 6.993192 7.170064 6.671154 + 36 H 6.477926 7.517886 6.454814 6.935240 6.839627 + 37 H 5.508812 7.047704 6.281306 7.059771 6.603094 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.273354 0.000000 + 18 O 4.724531 2.222892 0.000000 + 19 H 4.222655 3.459210 1.337639 0.000000 + 20 O 4.298097 5.250825 3.267570 2.059073 0.000000 + 21 N 4.105500 4.575834 2.495144 1.157522 1.240889 + 22 H 5.571615 8.603375 6.796242 5.572673 4.797595 + 23 H 5.763369 6.486703 5.242355 4.704054 5.624757 + 24 H 6.092989 8.352016 6.829836 5.898668 5.979684 + 25 C 4.135950 5.383190 3.438512 2.230813 2.282587 + 26 C 5.339135 7.435805 5.818811 4.839009 4.917000 + 27 C 4.539769 5.149248 3.470475 2.659905 3.523369 + 28 C 4.405614 6.680260 4.758653 3.483089 2.741579 + 29 C 5.007319 7.595183 5.796600 4.616386 4.123841 + 30 C 5.129067 6.302652 4.804425 4.036808 4.676303 + 31 H 4.795335 4.299349 2.781386 2.368638 3.826256 + 32 H 4.579709 7.107325 5.146440 3.817180 2.458817 + 33 H 3.670781 4.247643 3.398223 3.116589 2.846112 + 34 C 4.417124 6.777555 5.361711 4.450920 2.766483 + 35 H 5.095332 7.355223 5.687176 4.626965 2.660678 + 36 H 4.590687 7.554818 6.298081 5.416948 3.788243 + 37 H 4.980422 6.523106 5.238133 4.522287 3.043731 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570459 0.000000 + 23 H 4.523106 4.284348 0.000000 + 24 H 5.244365 2.469923 2.474409 0.000000 + 25 C 1.399998 3.376248 3.379295 3.845536 0.000000 + 26 C 4.162814 2.145935 2.149252 1.081654 2.763883 + 27 C 2.388090 3.867236 2.137049 3.383767 1.395795 + 28 C 2.437995 2.138321 3.873697 3.387443 1.394221 + 29 C 3.688654 1.081772 3.391863 2.145450 2.394028 + 30 C 3.656685 3.391029 1.081668 2.146927 2.397253 + 31 H 2.587985 4.950009 2.483597 4.290630 2.145915 + 32 H 2.674709 2.483178 4.954387 4.290349 2.146527 + 33 H 3.313683 7.022668 7.311859 8.013076 4.459931 + 34 C 3.862847 5.998261 7.874681 7.743115 4.627569 + 35 H 3.845740 5.545569 7.793469 7.469978 4.485375 + 36 H 4.822091 6.392283 8.570829 8.249543 5.447150 + 37 H 4.151631 6.920442 8.447022 8.552249 5.161498 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405331 0.000000 + 28 C 2.409672 2.429973 0.000000 + 29 C 1.390285 2.785481 1.385985 0.000000 + 30 C 1.391969 1.383332 2.792040 2.411520 0.000000 + 31 H 3.396074 1.082987 3.402919 3.868245 2.155700 + 32 H 3.397029 3.403639 1.080920 2.156217 3.872744 + 33 H 6.982543 5.319104 5.092700 6.353667 6.535977 + 34 C 6.792017 5.915061 4.496549 5.712411 6.877341 + 35 H 6.540716 5.856599 4.157465 5.355428 6.750548 + 36 H 7.367272 6.714201 5.156868 6.242117 7.571467 + 37 H 7.554966 6.395907 5.252422 6.546946 7.488898 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284708 0.000000 + 33 H 5.249713 4.848743 0.000000 + 34 C 6.310974 3.724555 2.726108 0.000000 + 35 H 6.356605 3.235340 3.551938 1.092342 0.000000 + 36 H 7.167264 4.344105 3.414341 1.092267 1.758389 + 37 H 6.635717 4.543619 2.392075 1.089590 1.768747 + 36 37 + 36 H 0.000000 + 37 H 1.770754 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.696684 2.197763 1.189680 + 2 6 0 0.110285 2.580131 0.575423 + 3 6 0 1.225062 1.802843 0.382020 + 4 7 0 1.290760 0.508504 0.685529 + 5 6 0 2.473388 -0.304910 0.368297 + 6 6 0 2.492646 -1.346975 1.489242 + 7 6 0 1.007439 -1.547124 1.782520 + 8 6 0 0.460443 -0.128484 1.722771 + 9 1 0 -0.598738 -0.083116 1.476905 + 10 1 0 3.358238 0.330812 0.381148 + 11 6 0 2.468729 -0.975049 -1.032462 + 12 1 0 3.010345 -2.249943 1.179841 + 13 1 0 2.993416 -0.935803 2.366800 + 14 1 0 0.813452 -2.017883 2.743320 + 15 1 0 0.548149 -2.154655 0.999814 + 16 1 0 0.617810 0.403228 2.665077 + 17 8 0 3.441670 -1.679001 -1.271724 + 18 8 0 1.505745 -0.741135 -1.831944 + 19 1 0 0.381820 -0.085102 -1.522602 + 20 8 0 -0.552008 1.730005 -1.252171 + 21 7 0 -0.587606 0.489643 -1.258523 + 22 1 0 -4.646006 0.358338 0.839391 + 23 1 0 -2.729822 -3.340291 -0.162617 + 24 1 0 -4.625656 -2.111490 0.846621 + 25 6 0 -1.695834 -0.170813 -0.714807 + 26 6 0 -3.801274 -1.566381 0.407047 + 27 6 0 -1.676791 -1.566465 -0.720868 + 28 6 0 -2.762378 0.533266 -0.157485 + 29 6 0 -3.812277 -0.176143 0.404125 + 30 6 0 -2.735001 -2.258639 -0.159892 + 31 1 0 -0.837228 -2.084666 -1.167480 + 32 1 0 -2.761287 1.613968 -0.179136 + 33 1 0 2.053043 2.190163 -0.202257 + 34 6 0 0.063793 4.014131 0.182048 + 35 1 0 -0.855771 4.221664 -0.369806 + 36 1 0 0.070006 4.667999 1.056957 + 37 1 0 0.910215 4.276707 -0.451854 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4963786 0.3344549 0.2630069 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.4092047452 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.4065103920 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.3992337688 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45881 LenP2D= 93749. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999964 -0.005335 0.006186 -0.002193 Ang= -0.97 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20155392. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 351. + Iteration 1 A*A^-1 deviation from orthogonality is 5.57D-15 for 1454 763. + Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 231. + Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 969 743. + Error on total polarization charges = 0.04364 + SCF Done: E(RM062X) = -879.405087863 A.U. after 12 cycles + NFock= 12 Conv=0.98D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45881 LenP2D= 93749. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000154488 0.000071598 0.000152191 + 2 6 -0.000473598 0.000254717 0.000163423 + 3 6 0.001019397 -0.000800419 0.000315655 + 4 7 -0.000172038 0.000704892 -0.000151767 + 5 6 0.000086239 -0.000314487 0.000047883 + 6 6 0.000093785 0.000049744 0.000024070 + 7 6 -0.000002294 0.000028060 0.000044159 + 8 6 -0.000031096 -0.000017178 0.000228510 + 9 1 0.000119258 0.000003165 0.000132625 + 10 1 -0.000072820 0.000097863 0.000100517 + 11 6 0.000028218 0.000344436 -0.000213725 + 12 1 -0.000082599 -0.000020904 -0.000039205 + 13 1 0.000065666 -0.000066726 -0.000023795 + 14 1 0.000005884 0.000018541 0.000001851 + 15 1 -0.000000525 -0.000005482 -0.000003125 + 16 1 0.000037721 -0.000048152 -0.000019928 + 17 8 -0.000138571 -0.000205162 0.000100185 + 18 8 0.000038802 0.000125271 0.000068217 + 19 1 0.000087182 0.000011928 -0.000085575 + 20 8 -0.000476884 0.001391195 -0.000522269 + 21 7 -0.000260658 -0.001667977 -0.000215900 + 22 1 -0.000011331 0.000003182 0.000010232 + 23 1 -0.000005051 -0.000001248 0.000011523 + 24 1 -0.000009077 0.000007707 -0.000009445 + 25 6 0.000102598 0.000233421 -0.000120165 + 26 6 -0.000065317 0.000051710 0.000057437 + 27 6 -0.000116047 0.000000186 -0.000020747 + 28 6 0.000048741 -0.000082042 -0.000102940 + 29 6 -0.000043436 -0.000098548 0.000051834 + 30 6 0.000029172 0.000030128 -0.000026841 + 31 1 0.000000699 0.000007475 0.000005974 + 32 1 -0.000019011 -0.000003571 0.000015608 + 33 1 -0.000018748 -0.000005679 0.000006947 + 34 6 0.000075687 0.000041144 0.000011077 + 35 1 0.000009550 -0.000084527 -0.000033865 + 36 1 -0.000049668 -0.000049299 -0.000000701 + 37 1 0.000045682 -0.000004962 0.000040076 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001667977 RMS 0.000280368 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006605097 RMS 0.000763622 + Search for a saddle point. + Step number 60 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 13 15 19 20 21 + 22 23 24 26 27 + 28 29 30 32 33 + 34 35 36 37 38 + 39 40 41 42 44 + 45 46 47 48 49 + 50 51 52 53 54 + 55 56 57 58 59 + 60 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.18870 -0.00189 0.00166 0.00255 0.00451 + Eigenvalues --- 0.01018 0.01224 0.01447 0.01633 0.01787 + Eigenvalues --- 0.01811 0.01918 0.02074 0.02138 0.02245 + Eigenvalues --- 0.02377 0.02441 0.02670 0.02802 0.02865 + Eigenvalues --- 0.02890 0.03118 0.03557 0.03927 0.04071 + Eigenvalues --- 0.04216 0.04326 0.04477 0.04676 0.05262 + Eigenvalues --- 0.05394 0.05546 0.05604 0.05783 0.05932 + Eigenvalues --- 0.06043 0.06584 0.07126 0.07483 0.08875 + Eigenvalues --- 0.09356 0.10373 0.10565 0.10725 0.10817 + Eigenvalues --- 0.11292 0.11663 0.12048 0.12079 0.12317 + Eigenvalues --- 0.13420 0.14303 0.14627 0.14963 0.15983 + Eigenvalues --- 0.17107 0.17906 0.18479 0.18847 0.19043 + Eigenvalues --- 0.20544 0.21504 0.21697 0.22496 0.23278 + Eigenvalues --- 0.24300 0.24705 0.26818 0.27488 0.27531 + Eigenvalues --- 0.29769 0.30451 0.31595 0.32028 0.32492 + Eigenvalues --- 0.32616 0.32866 0.33072 0.33226 0.33364 + Eigenvalues --- 0.33543 0.33789 0.34133 0.34271 0.35198 + Eigenvalues --- 0.35405 0.35543 0.35577 0.35733 0.35778 + Eigenvalues --- 0.35821 0.36577 0.38724 0.41064 0.42259 + Eigenvalues --- 0.44568 0.45353 0.46539 0.50658 0.52584 + Eigenvalues --- 0.53564 0.60384 0.78573 1.17273 2.62263 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 D11 + 1 -0.38944 -0.34409 0.32338 0.22733 0.21890 + R4 R2 D17 A65 A35 + 1 0.21159 -0.20893 -0.18717 0.17481 0.16039 + RFO step: Lambda0=2.616330672D-05 Lambda=-1.94654005D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.03066501 RMS(Int)= 0.00046031 + Iteration 2 RMS(Cart)= 0.00122277 RMS(Int)= 0.00003949 + Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00003949 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04817 -0.00003 0.00000 -0.00034 -0.00034 2.04782 + R2 2.59403 0.00041 0.00000 0.00504 0.00504 2.59907 + R3 2.81135 -0.00009 0.00000 -0.00011 -0.00011 2.81125 + R4 2.51536 -0.00069 0.00000 -0.00447 -0.00447 2.51089 + R5 2.05011 -0.00002 0.00000 -0.00003 -0.00003 2.05008 + R6 2.77789 -0.00018 0.00000 -0.00007 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-0.00114 0.00000 + D81 -3.13918 -0.00000 0.00000 -0.00099 -0.00099 -3.14016 + D82 -3.13518 -0.00000 0.00000 -0.00084 -0.00084 -3.13601 + D83 0.00768 0.00000 0.00000 -0.00068 -0.00068 0.00700 + D84 3.13869 0.00001 0.00000 0.00060 0.00060 3.13928 + D85 -0.00417 0.00001 0.00000 0.00044 0.00044 -0.00373 + D86 0.00150 -0.00000 0.00000 0.00106 0.00106 0.00256 + D87 -3.14136 -0.00001 0.00000 0.00091 0.00091 -3.14045 + D88 -3.14108 -0.00001 0.00000 0.00054 0.00054 -3.14054 + D89 -0.00305 -0.00001 0.00000 -0.00047 -0.00047 -0.00352 + D90 -0.01009 0.00000 0.00000 0.00077 0.00077 -0.00932 + D91 3.12794 -0.00000 0.00000 -0.00024 -0.00024 3.12770 + Item Value Threshold Converged? + Maximum Force 0.006605 0.000450 NO + RMS Force 0.000764 0.000300 NO + Maximum Displacement 0.144095 0.001800 NO + RMS Displacement 0.030398 0.001200 NO + Predicted change in Energy=-1.766678D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.284069 2.322045 1.172140 + 2 6 0 0.486156 2.591377 0.459023 + 3 6 0 1.492838 1.692065 0.195462 + 4 7 0 1.454526 0.411137 0.546474 + 5 6 0 2.504282 -0.534167 0.140030 + 6 6 0 2.508903 -1.571191 1.266403 + 7 6 0 1.055740 -1.573958 1.738027 + 8 6 0 0.671040 -0.102882 1.683070 + 9 1 0 -0.395960 0.057518 1.541232 + 10 1 0 3.452915 -0.001545 0.074083 + 11 6 0 2.307301 -1.195763 -1.249914 + 12 1 0 2.853452 -2.536058 0.906284 + 13 1 0 3.166681 -1.243783 2.072085 + 14 1 0 0.929978 -1.985821 2.736576 + 15 1 0 0.434456 -2.147107 1.047006 + 16 1 0 0.981829 0.429692 2.585711 + 17 8 0 3.180134 -1.992955 -1.569803 + 18 8 0 1.303833 -0.868373 -1.960954 + 19 1 0 0.268127 -0.124483 -1.572568 + 20 8 0 -0.467243 1.773419 -1.261074 + 21 7 0 -0.618663 0.537747 -1.232004 + 22 1 0 -4.450195 0.840107 1.241242 + 23 1 0 -2.981178 -3.045932 0.195784 + 24 1 0 -4.654181 -1.619920 1.332397 + 25 6 0 -1.721245 -0.002119 -0.560973 + 26 6 0 -3.829240 -1.165843 0.800204 + 27 6 0 -1.830671 -1.393380 -0.519502 + 28 6 0 -2.662185 0.811710 0.068573 + 29 6 0 -3.713714 0.218394 0.749897 + 30 6 0 -2.888570 -1.968750 0.161102 + 31 1 0 -1.088801 -1.999904 -1.024113 + 32 1 0 -2.565856 1.886678 0.009790 + 33 1 0 2.292683 1.969559 -0.482887 + 34 6 0 0.554917 4.009986 0.016402 + 35 1 0 -0.371724 4.287230 -0.491788 + 36 1 0 0.673760 4.686480 0.865225 + 37 1 0 1.383613 4.169212 -0.672757 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083661 0.000000 + 3 C 2.123245 1.375368 0.000000 + 4 N 2.658145 2.387223 1.328704 0.000000 + 5 C 4.122874 3.734115 2.445854 1.469960 0.000000 + 6 C 4.792375 4.697908 3.581639 2.357887 1.531063 + 7 C 4.158623 4.394348 3.638333 2.349347 2.394376 + 8 C 2.655852 2.965047 2.471874 1.473063 2.434698 + 9 H 2.297135 2.893051 2.837322 2.130467 3.274883 + 10 H 4.535399 3.958924 2.593250 2.094521 1.089927 + 11 C 4.995649 4.536460 3.330468 2.556631 1.551920 + 12 H 5.789290 5.665221 4.498174 3.282136 2.171781 + 13 H 5.043085 4.949307 3.865575 2.828025 2.162213 + 14 H 4.741210 5.131760 4.505653 3.288937 3.365677 + 15 H 4.528272 4.775105 4.072412 2.799230 2.776393 + 16 H 2.679865 3.072682 2.751001 2.093388 3.037802 + 17 O 6.175611 5.691200 4.420690 3.638132 2.346991 + 18 O 4.745152 4.300553 3.352864 2.819051 2.442725 + 19 H 3.718042 3.398646 2.815261 2.486919 2.846264 + 20 O 2.501014 2.129967 2.443366 2.969215 4.014724 + 21 N 3.012570 2.880555 2.797955 2.734434 3.575509 + 22 H 4.422389 5.295883 6.094189 5.960910 7.173984 + 23 H 6.086283 6.623515 6.516551 5.634694 6.033435 + 24 H 5.887500 6.702303 7.074441 6.485304 7.337860 + 25 C 3.235876 3.555170 3.711170 3.388619 4.316196 + 26 C 4.987177 5.731993 6.071068 5.519912 6.399089 + 27 C 4.365548 4.712058 4.590954 3.896807 4.468226 + 28 C 3.025625 3.637542 4.249158 4.163671 5.339369 + 29 C 4.045504 4.832656 5.439420 5.175832 6.292993 + 30 C 5.120209 5.680870 5.709595 4.967378 5.580440 + 31 H 4.914302 5.075435 4.667211 3.840361 4.051401 + 32 H 2.597529 3.164362 4.067597 4.316101 5.619942 + 33 H 3.082695 2.130116 1.084857 2.047138 2.588715 + 34 C 2.211057 1.487647 2.506894 3.747264 4.946174 + 35 H 2.576489 2.125069 3.268607 4.408773 5.649467 + 36 H 2.569473 2.142347 3.175845 4.357724 5.579595 + 37 H 3.097875 2.139139 2.627164 3.951541 4.902886 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527784 0.000000 + 8 C 2.388992 1.521538 0.000000 + 9 H 3.341625 2.192687 1.088272 0.000000 + 10 H 2.185537 3.314761 3.215266 4.119448 0.000000 + 11 C 2.552144 3.261477 3.531874 4.082748 2.119330 + 12 H 1.085988 2.202091 3.359563 4.205767 2.734168 + 13 H 1.090409 2.162564 2.771500 3.829831 2.370042 + 14 H 2.196891 1.087449 2.173104 2.713337 4.170303 + 15 H 2.164058 1.091790 2.153928 2.407119 3.828983 + 16 H 2.841841 2.176842 1.093153 1.768545 3.549719 + 17 O 2.944910 3.953524 4.522069 5.164438 2.596630 + 18 O 3.515961 3.773839 3.776945 4.001484 3.084043 + 19 H 3.895355 3.698831 3.280546 3.189025 3.587401 + 20 O 5.141207 4.745421 3.672081 3.286688 4.505639 + 21 N 4.524525 4.010488 3.251369 2.823306 4.309809 + 22 H 7.365056 6.032398 5.226040 4.139959 8.033044 + 23 H 5.784642 4.565296 4.920596 4.257345 7.119035 + 24 H 7.163555 5.724495 5.548185 4.581469 8.362267 + 25 C 4.867796 3.932902 3.281602 2.485800 5.212986 + 26 C 6.368179 4.990901 4.707638 3.719293 7.410305 + 27 C 4.696060 3.668844 3.574251 2.900022 5.495983 + 28 C 5.818347 4.722441 3.814900 2.805940 6.168943 + 29 C 6.495411 5.190050 4.494452 3.414613 7.201782 + 30 C 5.523808 4.266161 4.297519 3.496229 6.640173 + 31 H 4.286459 3.522770 3.744940 3.360656 5.081993 + 32 H 6.268103 5.298940 4.151592 3.224839 6.308338 + 33 H 3.955209 4.361078 3.408241 3.870628 2.354061 + 34 C 6.044014 5.864746 4.439251 4.341806 4.949151 + 35 H 6.760943 6.431427 5.009037 4.692997 5.774224 + 36 H 6.533539 6.332517 4.858690 4.798810 5.507012 + 37 H 6.162697 6.237257 4.930361 4.997464 4.715399 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.596895 0.000000 + 13 H 3.431693 1.768383 0.000000 + 14 H 4.291073 2.711546 2.448470 0.000000 + 15 H 3.112626 2.454104 3.054805 1.768107 0.000000 + 16 H 4.371612 3.888331 2.799627 2.420774 3.050758 + 17 O 1.224615 2.555913 3.718170 4.858822 3.796076 + 18 O 1.272679 3.661086 4.458312 4.843062 3.382129 + 19 H 2.325935 4.317905 4.789357 4.740395 3.313734 + 20 O 4.063775 5.856284 5.780906 5.662625 4.637976 + 21 N 3.400977 5.106480 5.331012 4.951395 3.675784 + 22 H 7.484276 8.053195 7.940385 6.258447 5.728961 + 23 H 5.786292 5.899804 6.675659 4.782950 3.633046 + 24 H 7.437101 7.575318 7.864764 5.769614 5.123827 + 25 C 4.257770 5.431532 5.689160 4.673103 3.440002 + 26 C 6.470009 6.822544 7.111024 5.203081 4.382111 + 27 C 4.206586 5.027881 5.631362 4.309782 2.855320 + 28 C 5.519433 6.506270 6.497291 5.277125 4.393303 + 29 C 6.500131 7.123141 7.157233 5.510838 4.784473 + 30 C 5.439259 5.817899 6.390892 4.605938 3.443710 + 31 H 3.497304 4.422132 5.316699 4.268308 2.575173 + 32 H 5.902200 7.052177 6.849441 5.886635 5.133139 + 33 H 3.256963 4.748142 4.197300 5.278915 4.768702 + 34 C 5.636864 6.994702 6.216852 6.594674 6.243913 + 35 H 6.149403 7.675522 7.048821 7.174115 6.664721 + 36 H 6.460887 7.544389 6.545166 6.934494 6.840192 + 37 H 5.474419 7.043752 6.325662 7.050798 6.614708 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.288672 0.000000 + 18 O 4.739285 2.222204 0.000000 + 19 H 4.255321 3.459910 1.333005 0.000000 + 20 O 4.324716 5.252071 3.256625 2.059085 0.000000 + 21 N 4.141038 4.577054 2.490890 1.157986 1.245255 + 22 H 5.610965 8.611048 6.803073 5.577682 4.795473 + 23 H 5.787671 6.495215 5.268263 4.713800 5.627473 + 24 H 6.126689 8.362919 6.849009 5.907984 5.980911 + 25 C 4.170694 5.385599 3.444043 2.235150 2.283681 + 26 C 5.374025 7.445291 5.836173 4.847979 4.918450 + 27 C 4.569036 5.154686 3.489775 2.669082 3.526682 + 28 C 4.445307 6.684542 4.761402 3.486621 2.740550 + 29 C 5.046086 7.602382 5.805648 4.622388 4.123310 + 30 C 5.158607 6.310767 4.825991 4.046191 4.678593 + 31 H 4.818845 4.303676 2.807619 2.378919 3.831508 + 32 H 4.619983 7.110771 5.142823 3.818388 2.456033 + 33 H 3.675027 4.203626 3.349084 3.109862 2.874238 + 34 C 4.427427 6.741151 5.316879 4.438571 2.771099 + 35 H 5.117002 7.295104 5.616599 4.587016 2.630622 + 36 H 4.601655 7.538311 6.264238 5.408581 3.782719 + 37 H 4.976248 6.481086 5.200296 4.526564 3.084090 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570449 0.000000 + 23 H 4.523584 4.283958 0.000000 + 24 H 5.245673 2.470152 2.474741 0.000000 + 25 C 1.399079 3.377055 3.380076 3.847629 0.000000 + 26 C 4.164120 2.145679 2.149248 1.081639 2.765990 + 27 C 2.388697 3.866600 2.136873 3.384238 1.396174 + 28 C 2.437732 2.138444 3.872898 3.387938 1.394279 + 29 C 3.689073 1.081828 3.391088 2.145503 2.395191 + 30 C 3.657287 3.390436 1.081712 2.147324 2.398265 + 31 H 2.589193 4.949391 2.482623 4.290626 2.146073 + 32 H 2.674552 2.482442 4.953557 4.290294 2.146321 + 33 H 3.329745 7.050865 7.309539 8.027363 4.472721 + 34 C 3.871983 6.049753 7.894437 7.782184 4.648792 + 35 H 3.829820 5.614265 7.813915 7.520739 4.497167 + 36 H 4.825010 6.418013 8.578865 8.268972 5.454636 + 37 H 4.184424 6.984243 8.477267 8.601723 5.201215 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405759 0.000000 + 28 C 2.409983 2.428923 0.000000 + 29 C 1.389960 2.784788 1.386340 0.000000 + 30 C 1.392110 1.383265 2.791194 2.410631 0.000000 + 31 H 3.396145 1.082993 3.402157 3.867574 2.155197 + 32 H 3.396878 3.402856 1.080875 2.156040 3.871868 + 33 H 6.996786 5.320973 5.118148 6.376766 6.539907 + 34 C 6.828205 5.930817 4.536677 5.756335 6.901001 + 35 H 6.584806 5.865035 4.199935 5.409816 6.774811 + 36 H 7.384506 6.719699 5.174653 6.263148 7.581429 + 37 H 7.603043 6.426316 5.309507 6.604214 7.524721 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284410 0.000000 + 33 H 5.242518 4.884159 0.000000 + 34 C 6.316903 3.774613 2.726255 0.000000 + 35 H 6.350246 3.290661 3.531395 1.092605 0.000000 + 36 H 7.168260 4.366438 3.438020 1.091911 1.758955 + 37 H 6.655394 4.612390 2.387662 1.089509 1.768583 + 36 37 + 36 H 0.000000 + 37 H 1.771114 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.640112 2.219871 1.217170 + 2 6 0 0.169068 2.578052 0.591667 + 3 6 0 1.268494 1.774045 0.400695 + 4 7 0 1.305054 0.481599 0.706801 + 5 6 0 2.464689 -0.359200 0.376519 + 6 6 0 2.449424 -1.435252 1.465571 + 7 6 0 0.963378 -1.573875 1.792027 + 8 6 0 0.463016 -0.137742 1.744733 + 9 1 0 -0.595332 -0.058862 1.503872 + 10 1 0 3.366995 0.250609 0.420338 + 11 6 0 2.457467 -0.980289 -1.045681 + 12 1 0 2.906818 -2.354407 1.111574 + 13 1 0 2.997522 -1.087100 2.341568 + 14 1 0 0.778258 -2.032894 2.760313 + 15 1 0 0.461276 -2.168261 1.026126 + 16 1 0 0.640410 0.382912 2.689421 + 17 8 0 3.420887 -1.691241 -1.302683 + 18 8 0 1.502269 -0.707925 -1.841373 + 19 1 0 0.375270 -0.065893 -1.533852 + 20 8 0 -0.543802 1.752783 -1.237953 + 21 7 0 -0.592584 0.508713 -1.261794 + 22 1 0 -4.654044 0.404032 0.831672 + 23 1 0 -2.769766 -3.306983 -0.183297 + 24 1 0 -4.657657 -2.066113 0.826877 + 25 6 0 -1.704606 -0.144183 -0.719062 + 26 6 0 -3.827010 -1.526505 0.392374 + 27 6 0 -1.699800 -1.540296 -0.731219 + 28 6 0 -2.766474 0.565845 -0.160215 + 29 6 0 -3.824333 -0.136552 0.396125 + 30 6 0 -2.765420 -2.225306 -0.175669 + 31 1 0 -0.864761 -2.064802 -1.178967 + 32 1 0 -2.755957 1.646550 -0.176264 + 33 1 0 2.103056 2.141408 -0.187068 + 34 6 0 0.159828 4.013634 0.201648 + 35 1 0 -0.734259 4.234422 -0.386268 + 36 1 0 0.139829 4.664174 1.078384 + 37 1 0 1.034006 4.265958 -0.397663 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4944666 0.3332000 0.2626438 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1531.2020444521 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1531.1993451963 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1531.1920642902 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45864 LenP2D= 93667. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.15D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999958 -0.004935 0.000191 0.007751 Ang= -1.05 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20031168. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 342. + Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1267 530. + Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 342. + Iteration 1 A^-1*A deviation from orthogonality is 6.79D-14 for 1294 1267. + Error on total polarization charges = 0.04352 + SCF Done: E(RM062X) = -879.404998206 A.U. after 12 cycles + NFock= 12 Conv=0.69D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45864 LenP2D= 93667. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000345123 -0.000192178 -0.000310555 + 2 6 0.001176167 -0.000534795 0.000332795 + 3 6 -0.001990008 0.001723048 -0.000864441 + 4 7 0.000102132 -0.001578290 0.000163255 + 5 6 0.000312367 0.000578462 0.000425562 + 6 6 -0.000272410 -0.000348243 -0.000208506 + 7 6 0.000080937 -0.000067229 0.000184125 + 8 6 0.000047392 0.000003765 -0.000399159 + 9 1 -0.000301646 0.000091322 -0.000103598 + 10 1 -0.000086224 -0.000089145 -0.000272318 + 11 6 0.000100002 -0.000343160 0.000126041 + 12 1 0.000233785 -0.000010258 0.000243387 + 13 1 -0.000220775 0.000356062 0.000030534 + 14 1 -0.000220547 -0.000250635 -0.000120708 + 15 1 0.000148940 0.000195104 -0.000169618 + 16 1 0.000112407 0.000098434 -0.000037439 + 17 8 -0.000130726 -0.000044999 0.000073320 + 18 8 0.000058299 -0.000156687 -0.000879731 + 19 1 0.000257637 -0.000028881 0.000653618 + 20 8 0.000419394 -0.003510091 0.000456699 + 21 7 0.000406861 0.004069097 0.000704436 + 22 1 0.000038984 0.000006611 0.000000974 + 23 1 0.000006985 0.000015561 -0.000022412 + 24 1 0.000009551 -0.000000784 0.000007409 + 25 6 -0.000078989 -0.000243677 0.000233240 + 26 6 0.000127341 -0.000109419 -0.000095871 + 27 6 0.000062866 0.000032896 -0.000152405 + 28 6 -0.000036074 0.000113073 0.000349926 + 29 6 0.000135395 0.000265714 -0.000111698 + 30 6 -0.000026750 -0.000058960 0.000034943 + 31 1 0.000005716 -0.000014936 -0.000010747 + 32 1 0.000017710 0.000025392 0.000003582 + 33 1 0.000050608 -0.000035122 -0.000036575 + 34 6 -0.000204794 -0.000218103 -0.000258332 + 35 1 0.000001569 0.000154641 0.000023425 + 36 1 0.000022921 0.000086828 0.000032108 + 37 1 -0.000021898 0.000019582 -0.000025265 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004069097 RMS 0.000644050 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.012394010 RMS 0.001413422 + Search for a saddle point. + Step number 61 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 + Eigenvalues --- -0.18871 -0.00189 0.00166 0.00255 0.00451 + Eigenvalues --- 0.01018 0.01224 0.01448 0.01633 0.01787 + Eigenvalues --- 0.01811 0.01918 0.02074 0.02138 0.02245 + Eigenvalues --- 0.02377 0.02441 0.02670 0.02802 0.02865 + Eigenvalues --- 0.02890 0.03118 0.03557 0.03927 0.04071 + Eigenvalues --- 0.04217 0.04326 0.04477 0.04676 0.05262 + Eigenvalues --- 0.05394 0.05546 0.05604 0.05783 0.05932 + Eigenvalues --- 0.06043 0.06584 0.07126 0.07483 0.08875 + Eigenvalues --- 0.09357 0.10373 0.10565 0.10726 0.10820 + Eigenvalues --- 0.11292 0.11663 0.12048 0.12079 0.12317 + Eigenvalues --- 0.13421 0.14303 0.14627 0.14961 0.15983 + Eigenvalues --- 0.17115 0.17908 0.18496 0.18847 0.19042 + Eigenvalues --- 0.20546 0.21504 0.21697 0.22497 0.23291 + Eigenvalues --- 0.24302 0.24711 0.26814 0.27490 0.27528 + Eigenvalues --- 0.29770 0.30452 0.31593 0.32027 0.32493 + Eigenvalues --- 0.32616 0.32865 0.33072 0.33227 0.33364 + Eigenvalues --- 0.33542 0.33789 0.34134 0.34271 0.35197 + Eigenvalues --- 0.35405 0.35543 0.35577 0.35733 0.35778 + Eigenvalues --- 0.35821 0.36577 0.38723 0.41064 0.42259 + Eigenvalues --- 0.44567 0.45353 0.46539 0.50658 0.52584 + Eigenvalues --- 0.53564 0.60384 0.78573 1.17268 2.62247 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 D11 + 1 0.38942 0.34410 -0.32336 -0.22713 -0.21908 + R4 R2 D17 A65 A35 + 1 -0.21158 0.20893 0.18661 -0.17487 -0.16026 + RFO step: Lambda0=5.718981605D-05 Lambda=-2.47987582D-03. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.100) exceeded in Quadratic search. + -- Step size scaled by 0.913 + Iteration 1 RMS(Cart)= 0.06113541 RMS(Int)= 0.00190152 + Iteration 2 RMS(Cart)= 0.00437744 RMS(Int)= 0.00018785 + Iteration 3 RMS(Cart)= 0.00000967 RMS(Int)= 0.00018780 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018780 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04782 0.00009 0.00000 0.00070 0.00070 2.04852 + R2 2.59907 -0.00093 0.00000 -0.00873 -0.00873 2.59034 + R3 2.81125 0.00010 0.00000 0.00003 0.00003 2.81128 + R4 2.51089 0.00122 0.00000 0.00791 0.00791 2.51879 + R5 2.05008 0.00005 0.00000 0.00005 0.00005 2.05013 + R6 2.77782 0.00034 0.00000 0.00177 0.00181 2.77964 + R7 2.78369 -0.00032 0.00000 0.00221 0.00248 2.78616 + R8 2.89329 -0.00013 0.00000 -0.00220 -0.00244 2.89085 + R9 2.05966 -0.00010 0.00000 -0.00156 -0.00156 2.05811 + R10 2.93270 -0.00139 0.00000 0.00651 0.00651 2.93922 + R11 2.88709 0.00009 0.00000 -0.00361 -0.00379 2.88330 + R12 2.05222 0.00000 0.00000 -0.00078 -0.00078 2.05144 + R13 2.06057 -0.00000 0.00000 0.00184 0.00184 2.06242 + R14 2.87529 -0.00005 0.00000 -0.00037 -0.00025 2.87504 + R15 2.05498 0.00001 0.00000 -0.00041 -0.00041 2.05457 + R16 2.06318 -0.00008 0.00000 0.00105 0.00105 2.06423 + R17 2.05654 0.00032 0.00000 0.00026 0.00026 2.05679 + R18 2.06576 0.00005 0.00000 0.00074 0.00074 2.06650 + R19 2.31419 -0.00008 0.00000 -0.00023 -0.00023 2.31396 + R20 2.40501 -0.00167 0.00000 0.00148 0.00148 2.40649 + R21 2.51901 -0.00017 0.00000 0.03173 0.03173 2.55075 + R22 2.18828 -0.00012 0.00000 -0.01032 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2.07129 + A39 2.12222 0.00020 0.00000 -0.01738 -0.01739 2.10482 + A40 2.08280 0.00075 0.00000 0.00586 0.00584 2.08865 + A41 2.04939 -0.00018 0.00000 -0.00248 -0.00249 2.04689 + A42 2.12136 -0.00007 0.00000 -0.00149 -0.00150 2.11987 + A43 2.11219 0.00024 0.00000 0.00381 0.00381 2.11600 + A44 2.09356 -0.00005 0.00000 -0.00097 -0.00097 2.09259 + A45 2.09337 -0.00007 0.00000 -0.00081 -0.00081 2.09256 + A46 2.09625 0.00012 0.00000 0.00178 0.00178 2.09802 + A47 2.08179 -0.00009 0.00000 -0.00195 -0.00195 2.07984 + A48 2.08351 0.00005 0.00000 0.00064 0.00063 2.08414 + A49 2.11788 0.00004 0.00000 0.00133 0.00132 2.11920 + A50 2.07599 -0.00015 0.00000 -0.00206 -0.00206 2.07393 + A51 2.08955 0.00006 0.00000 0.00119 0.00119 2.09075 + A52 2.11760 0.00008 0.00000 0.00087 0.00087 2.11847 + A53 2.09359 0.00004 0.00000 0.00004 0.00004 2.09362 + A54 2.08705 -0.00000 0.00000 0.00070 0.00070 2.08774 + A55 2.10254 -0.00003 0.00000 -0.00072 -0.00072 2.10182 + A56 2.09644 0.00007 0.00000 0.00055 0.00055 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-0.00432 + D80 0.00000 0.00001 0.00000 0.00150 0.00150 0.00150 + D81 -3.14016 0.00001 0.00000 0.00159 0.00159 -3.13858 + D82 -3.13601 -0.00001 0.00000 0.00098 0.00098 -3.13504 + D83 0.00700 -0.00000 0.00000 0.00106 0.00106 0.00807 + D84 3.13928 -0.00001 0.00000 -0.00022 -0.00022 3.13906 + D85 -0.00373 -0.00001 0.00000 -0.00031 -0.00031 -0.00403 + D86 0.00256 -0.00001 0.00000 -0.00279 -0.00279 -0.00023 + D87 -3.14045 -0.00001 0.00000 -0.00288 -0.00288 3.13986 + D88 -3.14054 -0.00001 0.00000 -0.00204 -0.00204 3.14060 + D89 -0.00352 0.00001 0.00000 0.00019 0.00019 -0.00333 + D90 -0.00932 0.00000 0.00000 -0.00123 -0.00123 -0.01055 + D91 3.12770 0.00002 0.00000 0.00100 0.00100 3.12870 + Item Value Threshold Converged? + Maximum Force 0.012394 0.000450 NO + RMS Force 0.001413 0.000300 NO + Maximum Displacement 0.301335 0.001800 NO + RMS Displacement 0.061088 0.001200 NO + Predicted change in Energy=-9.899412D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.316380 2.286540 1.161584 + 2 6 0 0.465624 2.579354 0.470319 + 3 6 0 1.471580 1.691722 0.189040 + 4 7 0 1.434815 0.400242 0.516631 + 5 6 0 2.498917 -0.536876 0.125350 + 6 6 0 2.537390 -1.516600 1.299597 + 7 6 0 1.066779 -1.589519 1.699582 + 8 6 0 0.649079 -0.127518 1.647060 + 9 1 0 -0.419814 0.017946 1.502355 + 10 1 0 3.432939 0.010122 0.004753 + 11 6 0 2.275500 -1.278071 -1.223678 + 12 1 0 2.976898 -2.467189 1.013784 + 13 1 0 3.118733 -1.084324 2.115865 + 14 1 0 0.893448 -2.034453 2.676347 + 15 1 0 0.507359 -2.158803 0.953809 + 16 1 0 0.949810 0.406776 2.552559 + 17 8 0 3.119910 -2.121957 -1.496105 + 18 8 0 1.283939 -0.953691 -1.953944 + 19 1 0 0.281796 -0.140832 -1.557812 + 20 8 0 -0.424484 1.767471 -1.268382 + 21 7 0 -0.585415 0.542388 -1.226946 + 22 1 0 -4.388586 0.871870 1.285557 + 23 1 0 -3.002525 -3.021513 0.154660 + 24 1 0 -4.634717 -1.585135 1.335616 + 25 6 0 -1.697127 0.011315 -0.560928 + 26 6 0 -3.808144 -1.136688 0.801146 + 27 6 0 -1.829248 -1.377753 -0.544205 + 28 6 0 -2.615104 0.832769 0.091784 + 29 6 0 -3.669328 0.246634 0.773832 + 30 6 0 -2.890196 -1.945868 0.137857 + 31 1 0 -1.102037 -1.987495 -1.065977 + 32 1 0 -2.498995 1.906720 0.050603 + 33 1 0 2.274353 1.982750 -0.480160 + 34 6 0 0.516639 4.002528 0.040062 + 35 1 0 -0.433587 4.291991 -0.414164 + 36 1 0 0.684667 4.670297 0.888226 + 37 1 0 1.309183 4.165269 -0.689789 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.084029 0.000000 + 3 C 2.120484 1.370750 0.000000 + 4 N 2.653445 2.385374 1.332888 0.000000 + 5 C 4.119631 3.736867 2.454818 1.470920 0.000000 + 6 C 4.756777 4.664414 3.558458 2.345846 1.529770 + 7 C 4.150471 4.387708 3.634852 2.343922 2.374297 + 8 C 2.644896 2.957285 2.472239 1.474374 2.430036 + 9 H 2.296376 2.899985 2.846699 2.134818 3.274594 + 10 H 4.536268 3.952551 2.590110 2.099217 1.089103 + 11 C 5.011364 4.585304 3.385518 2.559719 1.555366 + 12 H 5.784934 5.662989 4.499192 3.293530 2.178047 + 13 H 4.906463 4.813455 3.759282 2.756277 2.155463 + 14 H 4.735944 5.131940 4.517224 3.299270 3.365687 + 15 H 4.525792 4.762944 4.042417 2.756811 2.698758 + 16 H 2.659240 3.047991 2.740356 2.092910 3.030108 + 17 O 6.189205 5.745815 4.483398 3.640349 2.351007 + 18 O 4.771439 4.362236 3.409663 2.821283 2.444048 + 19 H 3.693923 3.398017 2.797380 2.434241 2.811675 + 20 O 2.487138 2.115308 2.392671 2.917633 3.974768 + 21 N 2.969768 2.852126 2.749039 2.672377 3.536471 + 22 H 4.312716 5.209939 6.017977 5.892849 7.125191 + 23 H 6.033631 6.595257 6.498722 5.615106 6.036568 + 24 H 5.802429 6.641174 7.024193 6.438297 7.311110 + 25 C 3.170198 3.512234 3.664277 3.334885 4.286990 + 26 C 4.903144 5.673051 6.020802 5.470988 6.371460 + 27 C 4.315731 4.685552 4.566705 3.865326 4.459641 + 28 C 2.922679 3.561564 4.177110 4.095048 5.294362 + 29 C 3.943834 4.757261 5.372075 5.112927 6.251533 + 30 C 5.058243 5.643553 5.679768 4.934918 5.570274 + 31 H 4.883304 5.066940 4.662104 3.826428 4.060841 + 32 H 2.478376 3.068805 3.978801 4.238103 5.563801 + 33 H 3.082128 2.128579 1.084883 2.050061 2.601074 + 34 C 2.212770 1.487665 2.504781 3.747884 4.954078 + 35 H 2.553146 2.126973 3.279468 4.416222 5.675263 + 36 H 2.599830 2.143517 3.159113 4.351342 5.566698 + 37 H 3.098333 2.138357 2.630047 3.955587 4.918342 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.525779 0.000000 + 8 C 2.369810 1.521407 0.000000 + 9 H 3.337814 2.198364 1.088408 0.000000 + 10 H 2.193060 3.321146 3.235118 4.133591 0.000000 + 11 C 2.548019 3.178593 3.494302 4.046682 2.123240 + 12 H 1.085576 2.211148 3.360630 4.237009 2.713519 + 13 H 1.091383 2.153841 2.689693 3.756689 2.398611 + 14 H 2.205936 1.087234 2.180722 2.704673 4.215058 + 15 H 2.157086 1.092343 2.151000 2.428742 3.763503 + 16 H 2.791004 2.174039 1.093544 1.769177 3.579745 + 17 O 2.919202 3.835525 4.467917 5.108776 2.626086 + 18 O 3.531790 3.714793 3.748711 3.974022 3.063271 + 19 H 3.891688 3.650413 3.225876 3.143579 3.520525 + 20 O 5.113936 4.722506 3.639137 3.276865 4.425930 + 21 N 4.513842 3.979868 3.198853 2.784160 4.236456 + 22 H 7.326262 5.999238 5.148546 4.065382 7.972409 + 23 H 5.853743 4.582208 4.892512 4.210106 7.115369 + 24 H 7.172525 5.713103 5.490004 4.512547 8.330853 + 25 C 4.871059 3.913024 3.224774 2.426666 5.161160 + 26 C 6.376409 4.977662 4.647669 3.647691 7.374462 + 27 C 4.741984 3.669659 3.536501 2.850068 5.469750 + 28 C 5.790211 4.691349 3.741113 2.733669 6.104354 + 29 C 6.473698 5.163253 4.421669 3.338021 7.147700 + 30 C 5.567099 4.268913 4.255650 3.438198 6.620094 + 31 H 4.366132 3.537014 3.726458 3.329197 5.069806 + 32 H 6.216453 5.259046 4.073962 3.161968 6.227923 + 33 H 3.934739 4.355527 3.408784 3.879350 2.338529 + 34 C 6.010877 5.858981 4.433652 4.346509 4.944224 + 35 H 6.745622 6.427377 4.995284 4.684089 5.784454 + 36 H 6.471437 6.323733 4.857584 4.820934 5.481856 + 37 H 6.144086 6.235820 4.932000 4.999522 4.717836 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.629105 0.000000 + 13 H 3.449801 1.773983 0.000000 + 14 H 4.206230 2.700396 2.483703 0.000000 + 15 H 2.939976 2.489442 3.053548 1.769651 0.000000 + 16 H 4.342364 3.838826 2.668016 2.445015 3.055153 + 17 O 1.224495 2.537555 3.758060 4.730132 3.581739 + 18 O 1.273462 3.736870 4.466193 4.770757 3.241974 + 19 H 2.319443 4.391881 4.736486 4.678464 3.229757 + 20 O 4.070288 5.891522 5.669237 5.634931 4.606744 + 21 N 3.391006 5.173829 5.247980 4.905389 3.639544 + 22 H 7.438316 8.091571 7.802304 6.187154 5.767609 + 23 H 5.726862 6.066207 6.713333 4.744660 3.701648 + 24 H 7.375322 7.669307 7.808687 5.706142 5.188046 + 25 C 4.228891 5.519892 5.617665 4.623439 3.444358 + 26 C 6.413316 6.917531 7.050735 5.140751 4.437521 + 27 C 4.161800 5.168485 5.625353 4.268053 2.883369 + 28 C 5.486720 6.558223 6.375660 5.216403 4.409350 + 29 C 6.454126 7.182947 7.046295 5.444432 4.823197 + 30 C 5.383692 5.954982 6.384513 4.557163 3.500642 + 31 H 3.454838 4.603610 5.362345 4.241362 2.588250 + 32 H 5.878988 7.074193 6.691078 5.825465 5.136383 + 33 H 3.344514 4.746303 4.106003 5.292291 4.725568 + 34 C 5.707483 6.989867 6.079138 6.598267 6.228726 + 35 H 6.246603 7.704346 6.922773 7.164926 6.661041 + 36 H 6.509529 7.497585 6.367686 6.942235 6.831716 + 37 H 5.554166 7.047903 6.221286 7.066842 6.583178 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.243616 0.000000 + 18 O 4.719224 2.223792 0.000000 + 19 H 4.200151 3.461728 1.349797 0.000000 + 20 O 4.282495 5.267090 3.285335 2.055291 0.000000 + 21 N 4.081662 4.571719 2.502252 1.152526 1.236302 + 22 H 5.506366 8.548576 6.782667 5.560825 4.799875 + 23 H 5.755349 6.404564 5.205369 4.692297 5.621896 + 24 H 6.052735 8.272911 6.800766 5.884729 5.978865 + 25 C 4.105662 5.350631 3.429065 2.221050 2.281270 + 26 C 5.299797 7.365192 5.792522 4.825352 4.915916 + 27 C 4.527434 5.094518 3.443708 2.648373 3.519976 + 28 C 4.352642 6.643958 4.751734 3.472909 2.742724 + 29 C 4.952368 7.540331 5.780691 4.604136 4.124632 + 30 C 5.109928 6.230747 4.773201 4.024299 4.673984 + 31 H 4.799626 4.245930 2.747747 2.359462 3.820970 + 32 H 4.517064 7.084818 5.148859 3.809497 2.462257 + 33 H 3.665445 4.312277 3.431566 3.105031 2.819816 + 34 C 4.407914 6.829799 5.397121 4.446997 2.755580 + 35 H 5.080366 7.411927 5.730444 4.633532 2.665140 + 36 H 4.584529 7.599353 6.329794 5.412242 3.782535 + 37 H 4.976770 6.592276 5.272806 4.511263 3.014931 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570048 0.000000 + 23 H 4.522461 4.284684 0.000000 + 24 H 5.243084 2.469809 2.474245 0.000000 + 25 C 1.400544 3.375501 3.378488 3.843822 0.000000 + 26 C 4.161542 2.146129 2.149310 1.081659 2.762164 + 27 C 2.387509 3.867692 2.137039 3.383399 1.395438 + 28 C 2.437828 2.138191 3.874215 3.387066 1.394095 + 29 C 3.687967 1.081718 3.392460 2.145450 2.393018 + 30 C 3.655970 3.391465 1.081625 2.146651 2.396305 + 31 H 2.587106 4.950462 2.484151 4.290614 2.145798 + 32 H 2.674944 2.483260 4.954983 4.290177 2.146980 + 33 H 3.287949 6.981874 7.300075 7.985117 4.434606 + 34 C 3.846089 5.950926 7.857150 7.709534 4.603448 + 35 H 3.839685 5.498027 7.772409 7.433158 4.465675 + 36 H 4.809022 6.350104 8.561393 8.223529 5.429466 + 37 H 4.123507 6.871175 8.423406 8.514656 5.129312 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405018 0.000000 + 28 C 2.409419 2.430733 0.000000 + 29 C 1.390538 2.785992 1.385688 0.000000 + 30 C 1.391889 1.383319 2.792601 2.412173 0.000000 + 31 H 3.396032 1.082990 3.403479 3.868748 2.156029 + 32 H 3.396987 3.404428 1.080994 2.156067 3.873382 + 33 H 6.954812 5.304397 5.055331 6.317748 6.518324 + 34 C 6.759774 5.898473 4.456217 5.671638 6.855619 + 35 H 6.506548 5.840444 4.120827 5.314722 6.726852 + 36 H 7.342616 6.704517 5.123420 6.207991 7.557535 + 37 H 7.518023 6.371503 5.207345 6.502573 7.460950 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.285225 0.000000 + 33 H 5.244620 4.803368 0.000000 + 34 C 6.302683 3.672407 2.727580 0.000000 + 35 H 6.348513 3.189269 3.559479 1.092263 0.000000 + 36 H 7.165013 4.298217 3.409178 1.092489 1.757791 + 37 H 6.619064 4.489036 2.395598 1.089629 1.768975 + 36 37 + 36 H 0.000000 + 37 H 1.770651 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.748735 2.184400 1.166715 + 2 6 0 0.051965 2.586893 0.556801 + 3 6 0 1.180062 1.833900 0.358418 + 4 7 0 1.270877 0.539147 0.661663 + 5 6 0 2.472570 -0.253096 0.358526 + 6 6 0 2.522016 -1.251715 1.516331 + 7 6 0 1.040747 -1.510815 1.774616 + 8 6 0 0.454755 -0.108522 1.704854 + 9 1 0 -0.606052 -0.088421 1.462127 + 10 1 0 3.340142 0.404857 0.334828 + 11 6 0 2.465924 -0.979959 -1.016533 + 12 1 0 3.098372 -2.134941 1.259037 + 13 1 0 2.968948 -0.774530 2.390209 + 14 1 0 0.833895 -1.998863 2.723879 + 15 1 0 0.625687 -2.123200 0.970923 + 16 1 0 0.603741 0.433938 2.642605 + 17 8 0 3.428225 -1.709125 -1.220693 + 18 8 0 1.513548 -0.757616 -1.832161 + 19 1 0 0.387774 -0.081396 -1.520213 + 20 8 0 -0.569171 1.720251 -1.270123 + 21 7 0 -0.582868 0.484049 -1.262445 + 22 1 0 -4.612447 0.289228 0.884617 + 23 1 0 -2.664691 -3.378909 -0.168727 + 24 1 0 -4.561149 -2.180027 0.874355 + 25 6 0 -1.678091 -0.193745 -0.712349 + 26 6 0 -3.749751 -1.621862 0.427059 + 27 6 0 -1.641079 -1.588593 -0.729013 + 28 6 0 -2.745298 0.494336 -0.136925 + 29 6 0 -3.778474 -0.231637 0.433725 + 30 6 0 -2.683095 -2.297487 -0.158714 + 31 1 0 -0.800210 -2.092863 -1.188923 + 32 1 0 -2.757522 1.575172 -0.150846 + 33 1 0 1.999480 2.236528 -0.227599 + 34 6 0 -0.031370 4.016754 0.154680 + 35 1 0 -0.964000 4.202131 -0.382793 + 36 1 0 -0.024520 4.677290 1.024839 + 37 1 0 0.799127 4.292436 -0.494601 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4955019 0.3385759 0.2646929 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1536.6802514269 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1536.6775570385 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1536.6703004961 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45926 LenP2D= 93907. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.09D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999825 0.010302 -0.000506 -0.015629 Ang= 2.15 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20186508. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 2590. + Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2590 2513. + Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 2590. + Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2578 2558. + Error on total polarization charges = 0.04385 + SCF Done: E(RM062X) = -879.404665402 A.U. after 13 cycles + NFock= 13 Conv=0.63D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.55 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45926 LenP2D= 93907. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000610048 0.000256059 0.000382697 + 2 6 -0.001602422 0.001207687 -0.000374003 + 3 6 0.003474951 -0.002976954 0.001502068 + 4 7 -0.000350933 0.002508411 -0.000355595 + 5 6 -0.000365486 -0.000915878 -0.000509824 + 6 6 0.000633676 0.000357342 0.000146939 + 7 6 -0.000244062 0.000248409 -0.000107758 + 8 6 -0.000183311 0.000018440 0.000632280 + 9 1 0.000595070 -0.000170035 0.000179766 + 10 1 0.000255912 0.000326856 0.000279042 + 11 6 -0.000136858 0.000613596 -0.000112184 + 12 1 -0.000413666 -0.000031044 -0.000414833 + 13 1 0.000468149 -0.000634568 -0.000045136 + 14 1 0.000319286 0.000444355 0.000235856 + 15 1 -0.000331609 -0.000400887 0.000301396 + 16 1 -0.000172613 -0.000195688 0.000043999 + 17 8 0.000048179 -0.000192012 -0.000072057 + 18 8 0.000288514 0.000858573 0.001426443 + 19 1 -0.000460912 -0.000229230 -0.001139810 + 20 8 -0.000736698 0.006374687 -0.000804960 + 21 7 -0.001199824 -0.007668555 -0.001138366 + 22 1 -0.000063676 0.000007251 0.000002877 + 23 1 -0.000032377 -0.000008004 0.000017256 + 24 1 -0.000021541 0.000017546 -0.000010575 + 25 6 -0.000041747 0.000410218 -0.000605889 + 26 6 -0.000220588 0.000235356 0.000183416 + 27 6 -0.000104587 -0.000091250 0.000260525 + 28 6 0.000017953 -0.000124470 -0.000580185 + 29 6 -0.000259971 -0.000485307 0.000218797 + 30 6 0.000070217 0.000108371 -0.000056116 + 31 1 -0.000026401 0.000027240 0.000007070 + 32 1 -0.000059698 -0.000055714 -0.000044804 + 33 1 -0.000115031 0.000102866 0.000094321 + 34 6 0.000339872 0.000493460 0.000516901 + 35 1 0.000028893 -0.000266207 -0.000074506 + 36 1 -0.000033436 -0.000141490 -0.000056581 + 37 1 0.000026727 -0.000029430 0.000071533 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007668555 RMS 0.001161568 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.024842294 RMS 0.002836025 + Search for a saddle point. + Step number 62 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 13 15 19 20 21 + 22 23 24 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 42 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 57 58 + 59 60 61 62 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 + Eigenvalues --- -0.19917 0.00125 0.00241 0.00400 0.00546 + Eigenvalues --- 0.01021 0.01237 0.01389 0.01654 0.01774 + Eigenvalues --- 0.01811 0.01908 0.02073 0.02136 0.02242 + Eigenvalues --- 0.02377 0.02441 0.02671 0.02792 0.02865 + Eigenvalues --- 0.02889 0.03126 0.03551 0.03926 0.04071 + Eigenvalues --- 0.04213 0.04327 0.04485 0.04685 0.05269 + Eigenvalues --- 0.05388 0.05543 0.05606 0.05786 0.05933 + Eigenvalues --- 0.06063 0.06599 0.07125 0.07483 0.08874 + Eigenvalues --- 0.09363 0.10374 0.10574 0.10732 0.10815 + Eigenvalues --- 0.11293 0.11705 0.12049 0.12092 0.12317 + Eigenvalues --- 0.13438 0.14306 0.14636 0.14968 0.15979 + Eigenvalues --- 0.17092 0.17900 0.18452 0.18847 0.19043 + Eigenvalues --- 0.20531 0.21522 0.21679 0.22485 0.23251 + Eigenvalues --- 0.24298 0.24694 0.26791 0.27468 0.27529 + Eigenvalues --- 0.29764 0.30434 0.31600 0.32028 0.32493 + Eigenvalues --- 0.32616 0.32867 0.33071 0.33225 0.33363 + Eigenvalues --- 0.33543 0.33788 0.34133 0.34271 0.35198 + Eigenvalues --- 0.35405 0.35543 0.35577 0.35733 0.35778 + Eigenvalues --- 0.35822 0.36576 0.38729 0.41065 0.42288 + Eigenvalues --- 0.44627 0.45364 0.46547 0.50657 0.52607 + Eigenvalues --- 0.53563 0.60393 0.78573 1.17865 2.65716 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 D11 + 1 0.39691 0.34137 -0.32795 -0.22352 -0.21548 + R4 R2 D17 A65 A35 + 1 -0.21028 0.20650 0.19694 -0.17910 -0.16427 + RFO step: Lambda0=2.747245231D-04 Lambda=-1.08647605D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.03273522 RMS(Int)= 0.00043888 + Iteration 2 RMS(Cart)= 0.00128550 RMS(Int)= 0.00004071 + Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00004071 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004071 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04852 -0.00026 0.00000 -0.00049 -0.00049 2.04803 + R2 2.59034 0.00156 0.00000 0.00575 0.00575 2.59609 + R3 2.81128 -0.00006 0.00000 0.00005 0.00005 2.81133 + R4 2.51879 -0.00174 0.00000 -0.00516 -0.00516 2.51363 + R5 2.05013 -0.00012 0.00000 -0.00010 -0.00010 2.05003 + R6 2.77964 -0.00080 0.00000 -0.00076 -0.00073 2.77890 + R7 2.78616 0.00050 0.00000 -0.00100 -0.00095 2.78521 + R8 2.89085 0.00037 0.00000 0.00033 0.00030 2.89114 + R9 2.05811 0.00035 0.00000 0.00136 0.00136 2.05947 + R10 2.93922 0.00267 0.00000 -0.00343 -0.00343 2.93579 + R11 2.88330 0.00014 0.00000 0.00280 0.00275 2.88606 + R12 2.05144 -0.00003 0.00000 0.00018 0.00018 2.05162 + R13 2.06242 -0.00003 0.00000 -0.00088 -0.00088 2.06154 + R14 2.87504 0.00021 0.00000 0.00052 0.00052 2.87556 + R15 2.05457 -0.00002 0.00000 0.00013 0.00013 2.05470 + R16 2.06423 0.00017 0.00000 -0.00020 -0.00020 2.06403 + R17 2.05679 -0.00063 0.00000 -0.00017 -0.00017 2.05662 + R18 2.06650 -0.00011 0.00000 -0.00057 -0.00057 2.06593 + R19 2.31396 0.00018 0.00000 0.00057 0.00057 2.31453 + R20 2.40649 0.00335 0.00000 -0.00195 -0.00195 2.40455 + R21 2.55075 0.00031 0.00000 -0.00616 -0.00616 2.54459 + R22 2.17796 0.00051 0.00000 -0.00242 -0.00242 2.17553 + R23 2.33627 0.00625 0.00000 0.01117 0.01117 2.34744 + R24 2.64664 0.00028 0.00000 -0.00207 -0.00207 2.64458 + R25 2.04415 0.00004 0.00000 0.00013 0.00013 2.04428 + R26 2.04398 0.00001 0.00000 0.00007 0.00007 2.04405 + R27 2.04404 0.00000 0.00000 -0.00003 -0.00003 2.04401 + R28 2.63700 0.00015 0.00000 0.00103 0.00104 2.63803 + R29 2.63446 -0.00003 0.00000 0.00015 0.00015 2.63461 + R30 2.62774 -0.00038 0.00000 -0.00075 -0.00075 2.62699 + R31 2.63029 0.00006 0.00000 0.00033 0.00033 2.63062 + R32 2.61409 0.00014 0.00000 -0.00011 -0.00011 2.61398 + R33 2.04655 -0.00003 0.00000 0.00001 0.00001 2.04656 + R34 2.61857 0.00049 0.00000 0.00080 0.00080 2.61937 + R35 2.04278 -0.00006 0.00000 -0.00017 -0.00017 2.04261 + R36 2.06408 -0.00006 0.00000 0.00038 0.00038 2.06446 + R37 2.06450 -0.00014 0.00000 -0.00072 -0.00072 2.06378 + R38 2.05910 -0.00003 0.00000 -0.00016 -0.00016 2.05894 + A1 2.07755 -0.00002 0.00000 -0.00128 -0.00135 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2.19522 + A38 2.07129 0.00173 0.00000 -0.00721 -0.00722 2.06406 + A39 2.10482 -0.00035 0.00000 0.00764 0.00763 2.11245 + A40 2.08865 -0.00142 0.00000 -0.00200 -0.00201 2.08664 + A41 2.04689 0.00027 0.00000 0.00167 0.00167 2.04856 + A42 2.11987 0.00017 0.00000 0.00050 0.00049 2.12036 + A43 2.11600 -0.00043 0.00000 -0.00205 -0.00205 2.11395 + A44 2.09259 0.00008 0.00000 0.00056 0.00056 2.09315 + A45 2.09256 0.00011 0.00000 0.00048 0.00048 2.09304 + A46 2.09802 -0.00020 0.00000 -0.00104 -0.00104 2.09699 + A47 2.07984 0.00015 0.00000 0.00085 0.00085 2.08068 + A48 2.08414 -0.00008 0.00000 -0.00025 -0.00025 2.08389 + A49 2.11920 -0.00007 0.00000 -0.00060 -0.00060 2.11860 + A50 2.07393 0.00025 0.00000 0.00117 0.00117 2.07510 + A51 2.09075 -0.00011 0.00000 -0.00071 -0.00071 2.09003 + A52 2.11847 -0.00014 0.00000 -0.00046 -0.00046 2.11801 + A53 2.09362 -0.00006 0.00000 0.00004 0.00004 2.09366 + A54 2.08774 0.00000 0.00000 -0.00044 -0.00044 2.08731 + A55 2.10182 0.00005 0.00000 0.00039 0.00039 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3.13492 -0.00005 0.00000 -0.00070 -0.00070 3.13422 + D79 -0.00432 -0.00001 0.00000 0.00077 0.00077 -0.00355 + D80 0.00150 -0.00001 0.00000 -0.00107 -0.00107 0.00043 + D81 -3.13858 -0.00003 0.00000 -0.00121 -0.00121 -3.13979 + D82 -3.13504 0.00003 0.00000 -0.00076 -0.00076 -3.13580 + D83 0.00807 0.00001 0.00000 -0.00091 -0.00091 0.00716 + D84 3.13906 0.00001 0.00000 0.00013 0.00013 3.13919 + D85 -0.00403 0.00002 0.00000 0.00027 0.00027 -0.00376 + D86 -0.00023 0.00001 0.00000 0.00168 0.00168 0.00145 + D87 3.13986 0.00002 0.00000 0.00182 0.00182 -3.14151 + D88 3.14060 0.00002 0.00000 0.00145 0.00145 -3.14113 + D89 -0.00333 -0.00002 0.00000 -0.00001 -0.00001 -0.00335 + D90 -0.01055 -0.00002 0.00000 0.00099 0.00099 -0.00956 + D91 3.12870 -0.00006 0.00000 -0.00047 -0.00047 3.12823 + Item Value Threshold Converged? + Maximum Force 0.024842 0.000450 NO + RMS Force 0.002836 0.000300 NO + Maximum Displacement 0.121679 0.001800 NO + RMS Displacement 0.032440 0.001200 NO + Predicted change in Energy=-4.410786D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.293153 2.310396 1.168190 + 2 6 0 0.483360 2.589312 0.465490 + 3 6 0 1.486147 1.691235 0.191301 + 4 7 0 1.444584 0.405671 0.530291 + 5 6 0 2.498224 -0.538623 0.129525 + 6 6 0 2.529527 -1.538547 1.287043 + 7 6 0 1.067836 -1.577728 1.727917 + 8 6 0 0.661478 -0.112603 1.666263 + 9 1 0 -0.407008 0.035470 1.521866 + 10 1 0 3.438667 0.001742 0.023284 + 11 6 0 2.274650 -1.247530 -1.234655 + 12 1 0 2.924665 -2.498669 0.969699 + 13 1 0 3.151555 -1.148713 2.094022 + 14 1 0 0.921212 -2.000885 2.718708 + 15 1 0 0.476735 -2.155004 1.013541 + 16 1 0 0.965299 0.426842 2.567300 + 17 8 0 3.115707 -2.089510 -1.524173 + 18 8 0 1.286792 -0.902825 -1.958806 + 19 1 0 0.263065 -0.118233 -1.572071 + 20 8 0 -0.455974 1.781002 -1.257977 + 21 7 0 -0.611213 0.548813 -1.231410 + 22 1 0 -4.430136 0.841518 1.261294 + 23 1 0 -2.983694 -3.039569 0.166043 + 24 1 0 -4.643982 -1.618346 1.326510 + 25 6 0 -1.714921 0.006350 -0.563562 + 26 6 0 -3.819896 -1.162148 0.794799 + 27 6 0 -1.829184 -1.384704 -0.537274 + 28 6 0 -2.648466 0.818299 0.079053 + 29 6 0 -3.699029 0.222269 0.759026 + 30 6 0 -2.886276 -1.962559 0.142467 + 31 1 0 -1.091716 -1.988501 -1.051517 + 32 1 0 -2.547157 1.893392 0.031495 + 33 1 0 2.287579 1.973280 -0.483245 + 34 6 0 0.549557 4.010774 0.031574 + 35 1 0 -0.385238 4.296535 -0.456261 + 36 1 0 0.688356 4.681289 0.882363 + 37 1 0 1.365718 4.170931 -0.672226 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083769 0.000000 + 3 C 2.122165 1.373792 0.000000 + 4 N 2.656054 2.386721 1.330156 0.000000 + 5 C 4.121592 3.735844 2.449568 1.470531 0.000000 + 6 C 4.774517 4.679847 3.566620 2.351544 1.529927 + 7 C 4.157294 4.393126 3.636247 2.347364 2.383403 + 8 C 2.651475 2.962082 2.471725 1.473871 2.432426 + 9 H 2.305068 2.903583 2.845347 2.132759 3.272395 + 10 H 4.535104 3.952834 2.587460 2.096802 1.089823 + 11 C 5.002611 4.562956 3.360271 2.556778 1.553551 + 12 H 5.789720 5.665841 4.497836 3.289211 2.174747 + 13 H 4.968764 4.872804 3.802530 2.788390 2.158310 + 14 H 4.739824 5.132116 4.509844 3.294632 3.365865 + 15 H 4.533921 4.775871 4.060609 2.779806 2.735067 + 16 H 2.662515 3.053875 2.741413 2.092742 3.037224 + 17 O 6.182906 5.725329 4.460084 3.638599 2.349735 + 18 O 4.753854 4.326400 3.375182 2.816499 2.441585 + 19 H 3.703599 3.395730 2.807060 2.467871 2.840439 + 20 O 2.488585 2.122747 2.424933 2.949840 4.004136 + 21 N 2.993730 2.870749 2.779956 2.711159 3.564163 + 22 H 4.391001 5.275465 6.072010 5.936048 7.154569 + 23 H 6.071691 6.617736 6.508504 5.622455 6.025569 + 24 H 5.864281 6.688451 7.058364 6.465388 7.321863 + 25 C 3.213879 3.544444 3.695334 3.367260 4.304411 + 26 C 4.963456 5.718384 6.054759 5.499343 6.383574 + 27 C 4.349915 4.705975 4.580790 3.881069 4.459477 + 28 C 2.993338 3.618585 4.227250 4.138470 5.322800 + 29 C 4.015929 4.814711 5.419062 5.151962 6.275442 + 30 C 5.102405 5.672594 5.698304 4.951289 5.569614 + 31 H 4.903602 5.073317 4.661591 3.829751 4.047799 + 32 H 2.558613 3.139537 4.041528 4.289068 5.601801 + 33 H 3.082380 2.129507 1.084829 2.048241 2.594131 + 34 C 2.212090 1.487689 2.506587 3.747874 4.950143 + 35 H 2.567502 2.125723 3.272462 4.411389 5.660057 + 36 H 2.581897 2.142935 3.170877 4.356230 5.575829 + 37 H 3.098479 2.138801 2.628512 3.953409 4.909712 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527235 0.000000 + 8 C 2.380490 1.521683 0.000000 + 9 H 3.340046 2.195456 1.088319 0.000000 + 10 H 2.190002 3.319840 3.228813 4.127481 0.000000 + 11 C 2.551198 3.215939 3.507949 4.054107 2.120855 + 12 H 1.085669 2.206998 3.361626 4.222179 2.722491 + 13 H 1.090919 2.158697 2.730749 3.793814 2.386197 + 14 H 2.202294 1.087303 2.177318 2.709860 4.196833 + 15 H 2.160735 1.092237 2.152110 2.416106 3.795419 + 16 H 2.819330 2.175632 1.093241 1.768992 3.573552 + 17 O 2.924056 3.877085 4.484449 5.118927 2.621500 + 18 O 3.533280 3.754379 3.762525 3.983018 3.062269 + 19 H 3.915185 3.696986 3.262755 3.169395 3.555840 + 20 O 5.139041 4.745380 3.658636 3.282805 4.469409 + 21 N 4.534746 4.012356 3.233222 2.808158 4.274935 + 22 H 7.355425 6.024797 5.196044 4.111346 8.009740 + 23 H 5.822827 4.581629 4.909691 4.234788 7.107508 + 24 H 7.174061 5.726049 5.525449 4.552496 8.345795 + 25 C 4.881268 3.937501 3.260911 2.461807 5.186894 + 26 C 6.379589 4.993330 4.684411 3.689271 7.391658 + 27 C 4.727595 3.682536 3.560507 2.877418 5.476012 + 28 C 5.815975 4.719173 3.787022 2.778248 6.141910 + 29 C 6.494166 5.186689 4.466457 3.384409 7.178903 + 30 C 5.551645 4.277470 4.281453 3.470105 6.624015 + 31 H 4.334134 3.543678 3.738851 3.344784 5.063658 + 32 H 6.255184 5.291001 4.122113 3.202080 6.277618 + 33 H 3.940226 4.357369 3.408152 3.877677 2.338490 + 34 C 6.024238 5.863237 4.437001 4.351900 4.941595 + 35 H 6.751529 6.433430 5.004120 4.697886 5.770395 + 36 H 6.499233 6.327263 4.857635 4.815851 5.495487 + 37 H 6.147464 6.236706 4.930836 5.005860 4.707758 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.616686 0.000000 + 13 H 3.443663 1.771429 0.000000 + 14 H 4.245988 2.705669 2.467967 0.000000 + 15 H 3.018343 2.472325 3.055278 1.768871 0.000000 + 16 H 4.355775 3.866530 2.736070 2.432843 3.052669 + 17 O 1.224798 2.534424 3.738679 4.777626 3.661756 + 18 O 1.272431 3.715574 4.468022 4.818560 3.325506 + 19 H 2.331445 4.383057 4.779697 4.731630 3.298406 + 20 O 4.077849 5.891252 5.730043 5.658033 4.639169 + 21 N 3.399274 5.160859 5.300804 4.944970 3.678867 + 22 H 7.453055 8.083005 7.882670 6.232194 5.754816 + 23 H 5.729183 5.987248 6.703262 4.779461 3.670869 + 24 H 7.386781 7.628020 7.847294 5.749429 5.158264 + 25 C 4.235475 5.491062 5.663878 4.663849 3.458621 + 26 C 6.424131 6.877934 7.091494 5.184883 4.415275 + 27 C 4.164926 5.109889 5.638011 4.306481 2.883687 + 28 C 5.498231 6.546397 6.447440 5.259104 4.413692 + 29 C 6.466832 7.163883 7.112827 5.489025 4.811778 + 30 C 5.389145 5.893959 6.397367 4.597331 3.479317 + 31 H 3.451811 4.525141 5.348365 4.273948 2.598505 + 32 H 5.892227 7.078931 6.781131 5.866523 5.147606 + 33 H 3.307325 4.745024 4.139517 5.283318 4.749974 + 34 C 5.677063 6.992430 6.135503 6.595367 6.243908 + 35 H 6.198189 7.691789 6.975928 7.172499 6.672756 + 36 H 6.492225 7.520672 6.443942 6.933818 6.840825 + 37 H 5.522880 7.043422 6.256193 7.056014 6.606781 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.262740 0.000000 + 18 O 4.728320 2.223074 0.000000 + 19 H 4.233749 3.467823 1.346539 0.000000 + 20 O 4.299595 5.273389 3.275870 2.054936 0.000000 + 21 N 4.114665 4.575630 2.497755 1.151243 1.242213 + 22 H 5.566716 8.560929 6.789333 5.565537 4.798262 + 23 H 5.777247 6.400167 5.226634 4.700711 5.626287 + 24 H 6.098064 8.280167 6.817576 5.893319 5.981183 + 25 C 4.142788 5.352603 3.432722 2.223743 2.283977 + 26 C 5.344599 7.371582 5.807568 4.833466 4.918536 + 27 C 4.552934 5.091431 3.458651 2.655609 3.525168 + 28 C 4.404987 6.652171 4.754092 3.475674 2.742530 + 29 C 5.006762 7.549699 5.788857 4.609571 4.124968 + 30 C 5.140397 6.230377 4.790916 4.032309 4.677805 + 31 H 4.812590 4.235094 2.767520 2.367343 3.828309 + 32 H 4.573666 7.095889 5.145803 3.809908 2.459353 + 33 H 3.666841 4.274996 3.383908 3.107833 2.857317 + 34 C 4.409912 6.798452 5.352438 4.438745 2.765126 + 35 H 5.093172 7.360613 5.664510 4.599511 2.641147 + 36 H 4.584325 7.584667 6.293862 5.407451 3.781826 + 37 H 4.967199 6.556020 5.234933 4.519125 3.061605 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.569838 0.000000 + 23 H 4.523055 4.284228 0.000000 + 24 H 5.244307 2.470004 2.474492 0.000000 + 25 C 1.399449 3.376389 3.379309 3.845960 0.000000 + 26 C 4.162759 2.145854 2.149250 1.081643 2.764318 + 27 C 2.388256 3.867281 2.136850 3.383987 1.395986 + 28 C 2.437280 2.138359 3.873382 3.387547 1.394175 + 29 C 3.688235 1.081785 3.391595 2.145422 2.394274 + 30 C 3.656561 3.390889 1.081664 2.147085 2.397321 + 31 H 2.588669 4.950065 2.483299 4.290759 2.146139 + 32 H 2.674079 2.482832 4.954066 4.290226 2.146541 + 33 H 3.315396 7.032211 7.303187 8.013833 4.460411 + 34 C 3.863637 6.029406 7.887286 7.767670 4.638692 + 35 H 3.833711 5.590020 7.807538 7.503398 4.492800 + 36 H 4.820194 6.409866 8.579552 8.265379 5.451742 + 37 H 4.164214 6.958118 8.462351 8.580627 5.181301 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405594 0.000000 + 28 C 2.409712 2.429877 0.000000 + 29 C 1.390143 2.785512 1.386109 0.000000 + 30 C 1.392064 1.383259 2.791728 2.411262 0.000000 + 31 H 3.396278 1.082994 3.402908 3.868288 2.155623 + 32 H 3.396884 3.403659 1.080903 2.156099 3.872425 + 33 H 6.983234 5.312881 5.100461 6.359934 6.530782 + 34 C 6.814232 5.923950 4.519016 5.738680 6.891876 + 35 H 6.569570 5.862424 4.184123 5.390527 6.766825 + 36 H 7.380905 6.719348 5.167434 6.256774 7.580643 + 37 H 7.581852 6.410202 5.283771 6.579672 7.507521 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284894 0.000000 + 33 H 5.238156 4.862716 0.000000 + 34 C 6.313333 3.751392 2.727113 0.000000 + 35 H 6.352568 3.269082 3.541496 1.092467 0.000000 + 36 H 7.169006 4.354870 3.428660 1.092106 1.758566 + 37 H 6.642398 4.581811 2.390651 1.089543 1.768690 + 36 37 + 36 H 0.000000 + 37 H 1.770884 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.675670 2.215600 1.191107 + 2 6 0 0.129067 2.590224 0.569327 + 3 6 0 1.237549 1.803415 0.370569 + 4 7 0 1.294871 0.510402 0.677401 + 5 6 0 2.469786 -0.313604 0.356387 + 6 6 0 2.496877 -1.339842 1.490749 + 7 6 0 1.012753 -1.535341 1.793406 + 8 6 0 0.468588 -0.115936 1.724900 + 9 1 0 -0.591984 -0.069091 1.485255 + 10 1 0 3.356961 0.319309 0.349003 + 11 6 0 2.442344 -0.999859 -1.037105 + 12 1 0 3.013381 -2.246660 1.191447 + 13 1 0 3.001371 -0.915229 2.359826 + 14 1 0 0.820669 -2.000307 2.757323 + 15 1 0 0.549376 -2.146149 1.015475 + 16 1 0 0.634289 0.423483 2.661248 + 17 8 0 3.386324 -1.746266 -1.264937 + 18 8 0 1.494164 -0.732156 -1.842320 + 19 1 0 0.366184 -0.063657 -1.535828 + 20 8 0 -0.565239 1.745662 -1.250209 + 21 7 0 -0.597760 0.503949 -1.263806 + 22 1 0 -4.635776 0.346025 0.869949 + 23 1 0 -2.714259 -3.339993 -0.167189 + 24 1 0 -4.606610 -2.123799 0.863827 + 25 6 0 -1.697103 -0.163873 -0.712521 + 26 6 0 -3.787940 -1.573282 0.420362 + 27 6 0 -1.673050 -1.559588 -0.725909 + 28 6 0 -2.761529 0.533021 -0.142381 + 29 6 0 -3.803929 -0.183237 0.424783 + 30 6 0 -2.723723 -2.258400 -0.159203 + 31 1 0 -0.835373 -2.072496 -1.182085 + 32 1 0 -2.764784 1.613807 -0.157947 + 33 1 0 2.064125 2.182752 -0.220811 + 34 6 0 0.091065 4.023677 0.173109 + 35 1 0 -0.819914 4.230875 -0.393169 + 36 1 0 0.084622 4.678798 1.046877 + 37 1 0 0.947107 4.284088 -0.448567 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4927784 0.3363932 0.2635253 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.2746643950 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.2719663667 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.2646890728 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45884 LenP2D= 93740. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.14D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999945 -0.003938 -0.001636 0.009580 Ang= -1.20 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 19938252. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 676. + Iteration 1 A*A^-1 deviation from orthogonality is 5.67D-15 for 1977 663. + Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2559. + Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1074 3. + Error on total polarization charges = 0.04375 + SCF Done: E(RM062X) = -879.405117459 A.U. after 12 cycles + NFock= 12 Conv=0.66D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45884 LenP2D= 93740. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000074192 0.000073146 0.000160249 + 2 6 -0.000398961 -0.000140234 -0.000198890 + 3 6 0.000199921 -0.000164316 0.000052813 + 4 7 0.000123223 0.000334759 -0.000050572 + 5 6 -0.000004823 -0.000136083 0.000005485 + 6 6 -0.000066077 0.000194731 0.000201097 + 7 6 -0.000008520 0.000020597 -0.000309141 + 8 6 0.000005298 -0.000045293 0.000095460 + 9 1 0.000034114 -0.000010686 -0.000016082 + 10 1 -0.000077158 0.000005787 0.000091501 + 11 6 -0.000145218 -0.000104564 0.000010780 + 12 1 -0.000113289 -0.000021425 -0.000165514 + 13 1 0.000074990 -0.000137474 0.000031292 + 14 1 0.000091387 0.000123547 0.000069334 + 15 1 -0.000031024 -0.000103866 0.000060389 + 16 1 -0.000042987 -0.000013025 0.000031851 + 17 8 0.000013283 -0.000004892 -0.000007801 + 18 8 0.000269343 0.000157141 -0.000270324 + 19 1 -0.000204038 -0.000114247 0.000216286 + 20 8 0.000031051 0.000273157 -0.000195477 + 21 7 0.000135262 -0.000115953 0.000146855 + 22 1 0.000000960 0.000002419 0.000006301 + 23 1 -0.000008069 -0.000004505 -0.000005331 + 24 1 0.000002516 0.000001334 0.000004610 + 25 6 -0.000039169 0.000049730 -0.000069203 + 26 6 -0.000008961 -0.000013423 0.000013179 + 27 6 0.000005788 0.000020092 0.000031433 + 28 6 0.000024930 -0.000036072 0.000019236 + 29 6 -0.000000072 -0.000002441 -0.000007902 + 30 6 -0.000015235 0.000017295 0.000007587 + 31 1 0.000003552 0.000003844 0.000012405 + 32 1 0.000000831 0.000006849 -0.000007670 + 33 1 0.000007231 -0.000005419 -0.000007890 + 34 6 0.000056337 -0.000075345 0.000005251 + 35 1 -0.000007475 -0.000011457 0.000006204 + 36 1 -0.000009741 -0.000020650 0.000022114 + 37 1 0.000026608 -0.000003056 0.000010083 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000398961 RMS 0.000107737 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000607151 RMS 0.000098081 + Search for a saddle point. + Step number 63 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 + Eigenvalues --- -0.19917 0.00125 0.00241 0.00400 0.00546 + Eigenvalues --- 0.01021 0.01237 0.01389 0.01654 0.01774 + Eigenvalues --- 0.01811 0.01908 0.02073 0.02136 0.02241 + Eigenvalues --- 0.02377 0.02441 0.02671 0.02792 0.02865 + Eigenvalues --- 0.02889 0.03127 0.03552 0.03927 0.04071 + Eigenvalues --- 0.04213 0.04327 0.04486 0.04685 0.05269 + Eigenvalues --- 0.05388 0.05543 0.05606 0.05786 0.05933 + Eigenvalues --- 0.06065 0.06600 0.07125 0.07484 0.08875 + Eigenvalues --- 0.09363 0.10375 0.10574 0.10734 0.10820 + Eigenvalues --- 0.11293 0.11705 0.12049 0.12092 0.12317 + Eigenvalues --- 0.13440 0.14307 0.14638 0.14968 0.15982 + Eigenvalues --- 0.17102 0.17902 0.18472 0.18848 0.19043 + Eigenvalues --- 0.20537 0.21526 0.21680 0.22489 0.23273 + Eigenvalues --- 0.24311 0.24710 0.26794 0.27488 0.27529 + Eigenvalues --- 0.29774 0.30438 0.31600 0.32028 0.32493 + Eigenvalues --- 0.32616 0.32867 0.33071 0.33226 0.33363 + Eigenvalues --- 0.33543 0.33789 0.34133 0.34271 0.35199 + Eigenvalues --- 0.35405 0.35544 0.35577 0.35733 0.35778 + Eigenvalues --- 0.35822 0.36576 0.38731 0.41065 0.42289 + Eigenvalues --- 0.44628 0.45364 0.46548 0.50658 0.52607 + Eigenvalues --- 0.53562 0.60394 0.78573 1.17875 2.65711 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D62 D11 + 1 0.39688 0.34138 -0.32792 -0.22348 -0.21560 + R4 R2 D17 A65 A35 + 1 -0.21028 0.20650 0.19632 -0.17911 -0.16425 + RFO step: Lambda0=8.724653404D-07 Lambda=-3.14717184D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00990219 RMS(Int)= 0.00005633 + Iteration 2 RMS(Cart)= 0.00019564 RMS(Int)= 0.00000500 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000500 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04803 0.00003 0.00000 -0.00004 -0.00004 2.04799 + R2 2.59609 0.00009 0.00000 0.00049 0.00049 2.59658 + R3 2.81133 -0.00011 0.00000 -0.00015 -0.00015 2.81118 + R4 2.51363 -0.00033 0.00000 -0.00036 -0.00036 2.51327 + R5 2.05003 0.00001 0.00000 0.00001 0.00001 2.05004 + R6 2.77890 0.00005 0.00000 -0.00017 -0.00018 2.77872 + R7 2.78521 0.00009 0.00000 -0.00020 -0.00020 2.78502 + R8 2.89114 -0.00005 0.00000 0.00061 0.00060 2.89174 + R9 2.05947 -0.00007 0.00000 -0.00018 -0.00018 2.05929 + R10 2.93579 0.00002 0.00000 0.00066 0.00066 2.93644 + R11 2.88606 -0.00017 0.00000 -0.00020 -0.00020 2.88586 + R12 2.05162 0.00002 0.00000 0.00022 0.00022 2.05183 + R13 2.06154 0.00002 0.00000 -0.00029 -0.00029 2.06125 + R14 2.87556 -0.00010 0.00000 -0.00052 -0.00051 2.87505 + R15 2.05470 0.00000 0.00000 0.00014 0.00014 2.05484 + R16 2.06403 0.00003 0.00000 -0.00025 -0.00025 2.06378 + R17 2.05662 -0.00003 0.00000 -0.00014 -0.00014 2.05648 + R18 2.06593 0.00001 0.00000 0.00005 0.00005 2.06598 + R19 2.31453 0.00001 0.00000 -0.00023 -0.00023 2.31431 + R20 2.40455 -0.00006 0.00000 0.00053 0.00053 2.40507 + R21 2.54459 0.00011 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0.00014 0.00014 2.10235 + A56 2.09658 -0.00000 0.00000 0.00005 0.00005 2.09663 + A57 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 + A58 2.09741 0.00000 0.00000 -0.00005 -0.00005 2.09736 + A59 1.91995 -0.00002 0.00000 0.00000 0.00000 1.91995 + A60 1.94450 -0.00003 0.00000 -0.00030 -0.00030 1.94420 + A61 1.94141 0.00000 0.00000 0.00010 0.00010 1.94151 + A62 1.87133 0.00001 0.00000 -0.00002 -0.00002 1.87131 + A63 1.89028 0.00002 0.00000 0.00007 0.00007 1.89035 + A64 1.89417 0.00002 0.00000 0.00015 0.00015 1.89433 + A65 3.13776 -0.00033 0.00000 -0.00292 -0.00292 3.13484 + A66 3.15033 -0.00061 0.00000 -0.01246 -0.01246 3.13787 + D1 0.23184 0.00016 0.00000 0.00537 0.00537 0.23721 + D2 -3.10361 0.00004 0.00000 0.00313 0.00313 -3.10048 + D3 -3.10746 0.00008 0.00000 -0.00009 -0.00009 -3.10755 + D4 -0.15973 -0.00003 0.00000 -0.00232 -0.00232 -0.16205 + D5 -1.04653 -0.00003 0.00000 -0.00095 -0.00095 -1.04748 + D6 1.02624 -0.00005 0.00000 -0.00116 -0.00116 1.02508 + D7 -3.14098 -0.00005 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-3.14052 + D78 3.13422 0.00000 0.00000 -0.00019 -0.00019 3.13403 + D79 -0.00355 -0.00000 0.00000 -0.00062 -0.00062 -0.00417 + D80 0.00043 0.00000 0.00000 0.00073 0.00073 0.00116 + D81 -3.13979 0.00001 0.00000 0.00111 0.00111 -3.13868 + D82 -3.13580 -0.00000 0.00000 0.00061 0.00061 -3.13519 + D83 0.00716 0.00000 0.00000 0.00099 0.00099 0.00815 + D84 3.13919 0.00000 0.00000 -0.00038 -0.00038 3.13881 + D85 -0.00376 -0.00000 0.00000 -0.00076 -0.00076 -0.00452 + D86 0.00145 -0.00001 0.00000 -0.00084 -0.00084 0.00061 + D87 -3.14151 -0.00002 0.00000 -0.00122 -0.00122 3.14046 + D88 -3.14113 -0.00000 0.00000 -0.00040 -0.00040 -3.14153 + D89 -0.00335 0.00001 0.00000 0.00003 0.00003 -0.00332 + D90 -0.00956 -0.00000 0.00000 -0.00108 -0.00108 -0.01063 + D91 3.12823 0.00001 0.00000 -0.00065 -0.00065 3.12758 + Item Value Threshold Converged? + Maximum Force 0.000607 0.000450 NO + RMS Force 0.000098 0.000300 YES + Maximum Displacement 0.057905 0.001800 NO + RMS Displacement 0.009875 0.001200 NO + Predicted change in Energy=-1.541975D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.294410 2.310583 1.167091 + 2 6 0 0.480574 2.588204 0.462223 + 3 6 0 1.486553 1.692056 0.192153 + 4 7 0 1.446178 0.407314 0.533654 + 5 6 0 2.499926 -0.537138 0.133892 + 6 6 0 2.520040 -1.548766 1.281868 + 7 6 0 1.059466 -1.577308 1.726884 + 8 6 0 0.661271 -0.110085 1.668645 + 9 1 0 -0.406397 0.043786 1.524837 + 10 1 0 3.442907 0.001034 0.040815 + 11 6 0 2.285581 -1.233415 -1.238644 + 12 1 0 2.900212 -2.510279 0.950377 + 13 1 0 3.150918 -1.179355 2.091374 + 14 1 0 0.915929 -1.997594 2.719427 + 15 1 0 0.461501 -2.152661 1.016885 + 16 1 0 0.967815 0.425553 2.571062 + 17 8 0 3.130858 -2.069818 -1.531512 + 18 8 0 1.299585 -0.886794 -1.964908 + 19 1 0 0.270514 -0.119722 -1.570092 + 20 8 0 -0.453983 1.778595 -1.259210 + 21 7 0 -0.608130 0.546113 -1.229551 + 22 1 0 -4.428529 0.842932 1.260947 + 23 1 0 -2.979745 -3.039854 0.174919 + 24 1 0 -4.639860 -1.617019 1.333910 + 25 6 0 -1.713599 0.005314 -0.563441 + 26 6 0 -3.816929 -1.161534 0.799807 + 27 6 0 -1.826936 -1.385749 -0.532975 + 28 6 0 -2.647758 0.817990 0.077442 + 29 6 0 -3.697344 0.222871 0.759781 + 30 6 0 -2.883232 -1.962805 0.148658 + 31 1 0 -1.088949 -1.990558 -1.045324 + 32 1 0 -2.548023 1.893067 0.026238 + 33 1 0 2.288055 1.974073 -0.482331 + 34 6 0 0.545201 4.008904 0.025847 + 35 1 0 -0.390427 4.293187 -0.461243 + 36 1 0 0.684433 4.680717 0.875557 + 37 1 0 1.360404 4.168583 -0.679180 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083750 0.000000 + 3 C 2.122477 1.374050 0.000000 + 4 N 2.655809 2.386163 1.329968 0.000000 + 5 C 4.121326 3.735418 2.449413 1.470437 0.000000 + 6 C 4.777957 4.684630 3.571904 2.353561 1.530243 + 7 C 4.154761 4.391580 3.636831 2.347780 2.386316 + 8 C 2.650380 2.961228 2.471606 1.473767 2.432796 + 9 H 2.297584 2.896538 2.841848 2.132283 3.273975 + 10 H 4.535422 3.955560 2.590325 2.096397 1.089727 + 11 C 5.000383 4.555850 3.353208 2.556879 1.553898 + 12 H 5.787339 5.664581 4.498106 3.286370 2.172594 + 13 H 4.990416 4.896874 3.823893 2.801812 2.160549 + 14 H 4.736566 5.129723 4.508464 3.292773 3.365557 + 15 H 4.529294 4.773239 4.063590 2.785062 2.746774 + 16 H 2.667899 3.059685 2.744509 2.092892 3.035447 + 17 O 6.180844 5.718055 4.452691 3.638577 2.349629 + 18 O 4.751153 4.317100 3.367244 2.817626 2.442957 + 19 H 3.703740 3.392240 2.804781 2.466921 2.836913 + 20 O 2.489059 2.119480 2.424793 2.950489 4.003615 + 21 N 2.992602 2.866620 2.778871 2.710782 3.562642 + 22 H 4.387909 5.270980 6.070546 5.935563 7.153904 + 23 H 6.068163 6.612971 6.506849 5.621428 6.024290 + 24 H 5.859763 6.683007 7.055957 6.463606 7.320023 + 25 C 3.212959 3.540862 3.695537 3.368889 4.305151 + 26 C 4.959701 5.713408 6.053028 5.498402 6.382474 + 27 C 4.347612 4.701843 4.580164 3.881501 4.459438 + 28 C 2.992225 3.614993 4.227254 4.139697 5.323364 + 29 C 4.013029 4.810233 5.417886 5.151793 6.274991 + 30 C 5.099123 5.667910 5.696922 4.950705 5.568765 + 31 H 4.901621 5.069631 4.661138 3.830122 4.047592 + 32 H 2.560203 3.137785 4.042986 4.291687 5.603505 + 33 H 3.082687 2.129866 1.084835 2.048345 2.594379 + 34 C 2.211715 1.487612 2.506309 3.747143 4.949659 + 35 H 2.567374 2.125652 3.273509 4.411682 5.660420 + 36 H 2.580826 2.142665 3.168995 4.354207 5.574234 + 37 H 3.098272 2.138807 2.628368 3.952906 4.909522 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527131 0.000000 + 8 C 2.382104 1.521411 0.000000 + 9 H 3.340552 2.194885 1.088242 0.000000 + 10 H 2.189469 3.318853 3.224854 4.125687 0.000000 + 11 C 2.550959 3.227379 3.514624 4.063842 2.121387 + 12 H 1.085783 2.204937 3.360015 4.217454 2.725530 + 13 H 1.090767 2.159952 2.742332 3.804146 2.383982 + 14 H 2.200272 1.087376 2.175243 2.709765 4.189880 + 15 H 2.161593 1.092104 2.153326 2.415707 3.805246 + 16 H 2.823005 2.175428 1.093268 1.768839 3.564891 + 17 O 2.925697 3.892349 4.492263 5.130377 2.618782 + 18 O 3.531185 3.763482 3.770070 3.994330 3.066756 + 19 H 3.903358 3.690129 3.262239 3.172306 3.560012 + 20 O 5.135486 4.740186 3.658311 3.280662 4.476108 + 21 N 4.525614 4.003786 3.231333 2.807077 4.280402 + 22 H 7.348692 6.016041 5.194278 4.109236 8.009808 + 23 H 5.804853 4.567588 4.906298 4.237125 7.107422 + 24 H 7.160415 5.712996 5.521312 4.551586 8.343939 + 25 C 4.872784 3.929398 3.261216 2.463973 5.191792 + 26 C 6.367064 4.981121 4.681314 3.689200 7.391405 + 27 C 4.713430 3.670828 3.558880 2.880294 5.479384 + 28 C 5.810189 4.711859 3.787205 2.778136 6.145320 + 29 C 6.485918 5.177178 4.464797 3.383447 7.179785 + 30 C 5.536329 4.264303 4.278602 3.472029 6.624827 + 31 H 4.316920 3.531515 3.736987 3.348157 5.067924 + 32 H 6.253645 5.286745 4.124280 3.201906 6.282615 + 33 H 3.946721 4.359171 3.408349 3.874894 2.345261 + 34 C 6.030362 5.862061 4.436027 4.344499 4.945700 + 35 H 6.755565 6.430614 5.003129 4.690648 5.776598 + 36 H 6.506995 6.326790 4.856059 4.807557 5.495944 + 37 H 6.154554 6.236583 4.930322 4.999323 4.714200 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.607675 0.000000 + 13 H 3.441039 1.770900 0.000000 + 14 H 4.257493 2.707354 2.461532 0.000000 + 15 H 3.042974 2.465690 3.055293 1.768955 0.000000 + 16 H 4.359190 3.870386 2.751685 2.428239 3.052705 + 17 O 1.224678 2.531201 3.730769 4.793914 3.691430 + 18 O 1.272711 3.700891 4.468383 4.829499 3.346026 + 19 H 2.326084 4.356930 4.777644 4.726832 3.295719 + 20 O 4.071589 5.875997 5.742055 5.653832 4.633949 + 21 N 3.397111 5.138296 5.304359 4.938384 3.670690 + 22 H 7.459119 8.065416 7.888427 6.225672 5.739821 + 23 H 5.743261 5.954468 6.687248 4.768345 3.652150 + 24 H 7.397765 7.602480 7.839740 5.738580 5.139193 + 25 C 4.240730 5.468739 5.667011 4.658679 3.447513 + 26 C 6.434368 6.852866 7.086562 5.175315 4.397093 + 27 C 4.175401 5.080437 5.631060 4.298347 2.868304 + 28 C 5.502561 6.528351 6.455226 5.254281 4.401682 + 29 C 6.473783 7.143822 7.116043 5.482059 4.796379 + 30 C 5.401227 5.864360 6.387403 4.587341 3.460796 + 31 H 3.463826 4.490695 5.336047 4.265318 2.585126 + 32 H 5.893941 7.065887 6.795770 5.864254 5.138728 + 33 H 3.295451 4.747295 4.160842 5.282815 4.755405 + 34 C 5.666548 6.992896 6.162321 6.593242 6.241317 + 35 H 6.189402 7.688181 7.000407 7.169181 6.667802 + 36 H 6.481549 7.525005 6.473191 6.932047 6.838473 + 37 H 5.509132 7.045116 6.283499 7.054773 6.606268 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.266569 0.000000 + 18 O 4.733640 2.222822 0.000000 + 19 H 4.234703 3.462070 1.342858 0.000000 + 20 O 4.303861 5.266452 3.267615 2.055517 0.000000 + 21 N 4.116163 4.573216 2.496668 1.153828 1.242437 + 22 H 5.568765 8.568913 6.797749 5.569784 4.798299 + 23 H 5.773541 6.418126 5.246636 4.704935 5.626157 + 24 H 6.094971 8.294560 6.833187 5.898042 5.981307 + 25 C 4.146287 5.358367 3.440821 2.228382 2.283693 + 26 C 5.343217 7.384564 5.822186 4.838283 4.918670 + 27 C 4.552636 5.103406 3.474841 2.660400 3.524980 + 28 C 4.409593 6.657369 4.760147 3.479940 2.742635 + 29 C 5.008545 7.558491 5.798671 4.614063 4.125044 + 30 C 5.138372 6.245295 4.808422 4.036975 4.677757 + 31 H 4.811041 4.248462 2.787297 2.371402 3.828242 + 32 H 4.581577 7.097938 5.147463 3.813625 2.459773 + 33 H 3.669354 4.261943 3.370411 3.104461 2.856663 + 34 C 4.415556 6.786888 5.338545 4.434865 2.761163 + 35 H 5.098852 7.350697 5.652375 4.597842 2.638932 + 36 H 4.589277 7.572892 6.280432 5.403401 3.778298 + 37 H 4.972773 6.540537 5.216669 4.513441 3.056220 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570135 0.000000 + 23 H 4.522859 4.284210 0.000000 + 24 H 5.244552 2.470090 2.474611 0.000000 + 25 C 1.399367 3.376513 3.379548 3.846415 0.000000 + 26 C 4.163022 2.145831 2.149290 1.081641 2.764774 + 27 C 2.388053 3.866971 2.136854 3.383975 1.396005 + 28 C 2.437669 2.138330 3.873329 3.387691 1.394211 + 29 C 3.688519 1.081792 3.391516 2.145497 2.394471 + 30 C 3.656531 3.390765 1.081683 2.147122 2.397628 + 31 H 2.588402 4.949783 2.482967 4.290601 2.146137 + 32 H 2.674785 2.482658 4.954008 4.290279 2.146530 + 33 H 3.314407 7.030719 7.302134 8.011909 4.460474 + 34 C 3.859678 6.023856 7.882414 7.761888 4.634455 + 35 H 3.831220 5.583589 7.802740 7.497386 4.488550 + 36 H 4.816342 6.404647 8.574631 8.259520 5.447997 + 37 H 4.159365 6.952394 8.457419 8.574899 5.176456 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405547 0.000000 + 28 C 2.409832 2.429572 0.000000 + 29 C 1.390137 2.785193 1.386140 0.000000 + 30 C 1.392056 1.383249 2.791655 2.411105 0.000000 + 31 H 3.396125 1.083014 3.402709 3.867996 2.155415 + 32 H 3.396928 3.403427 1.080906 2.156056 3.872350 + 33 H 6.981887 5.312638 5.100208 6.358817 6.529883 + 34 C 6.808864 5.919594 4.514375 5.733402 6.886984 + 35 H 6.563928 5.858243 4.178841 5.384614 6.761915 + 36 H 7.375629 6.715128 5.163443 6.251861 7.575817 + 37 H 7.576432 6.405553 5.278665 6.574196 7.502511 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284820 0.000000 + 33 H 5.238265 4.863420 0.000000 + 34 C 6.309627 3.747640 2.726962 0.000000 + 35 H 6.349372 3.263960 3.543020 1.092461 0.000000 + 36 H 7.165234 4.352139 3.426570 1.092120 1.758562 + 37 H 6.638404 4.577268 2.390640 1.089548 1.768736 + 36 37 + 36 H 0.000000 + 37 H 1.770995 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.677225 2.210370 1.196990 + 2 6 0 0.128638 2.584516 0.576416 + 3 6 0 1.238722 1.798458 0.381891 + 4 7 0 1.293657 0.504997 0.686450 + 5 6 0 2.467857 -0.320175 0.366250 + 6 6 0 2.481020 -1.363276 1.485809 + 7 6 0 0.995425 -1.546565 1.788366 + 8 6 0 0.461703 -0.123112 1.728236 + 9 1 0 -0.597972 -0.067478 1.486853 + 10 1 0 3.357761 0.308683 0.376911 + 11 6 0 2.451382 -0.987204 -1.037104 + 12 1 0 2.983191 -2.272246 1.168755 + 13 1 0 2.994622 -0.962576 2.360695 + 14 1 0 0.802583 -2.011827 2.752072 + 15 1 0 0.525502 -2.152338 1.010611 + 16 1 0 0.628956 0.408760 2.668648 + 17 8 0 3.398468 -1.728454 -1.268213 + 18 8 0 1.507647 -0.712393 -1.845582 + 19 1 0 0.375835 -0.061154 -1.532283 + 20 8 0 -0.557901 1.747486 -1.245737 + 21 7 0 -0.591923 0.505609 -1.261094 + 22 1 0 -4.637390 0.351105 0.859390 + 23 1 0 -2.718583 -3.336280 -0.177831 + 24 1 0 -4.611123 -2.118834 0.851641 + 25 6 0 -1.695702 -0.160711 -0.717111 + 26 6 0 -3.791118 -1.568896 0.409933 + 27 6 0 -1.673737 -1.556468 -0.731644 + 28 6 0 -2.760787 0.536709 -0.148759 + 29 6 0 -3.805349 -0.178842 0.415386 + 30 6 0 -2.726662 -2.254669 -0.168400 + 31 1 0 -0.835423 -2.070213 -1.185753 + 32 1 0 -2.763167 1.617507 -0.163891 + 33 1 0 2.067608 2.178496 -0.205805 + 34 6 0 0.093133 4.018749 0.183088 + 35 1 0 -0.816734 4.228320 -0.384093 + 36 1 0 0.086081 4.671836 1.058390 + 37 1 0 0.950482 4.279420 -0.436683 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4935579 0.3360922 0.2636427 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.3825181138 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.3798195736 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.3725407020 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45888 LenP2D= 93754. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999996 -0.002245 0.001339 0.000449 Ang= -0.30 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 19953723. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.78D-14 for 672. + Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 672 665. + Iteration 1 A^-1*A deviation from unit magnitude is 1.78D-14 for 672. + Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1231 933. + Error on total polarization charges = 0.04370 + SCF Done: E(RM062X) = -879.405133109 A.U. after 11 cycles + NFock= 11 Conv=0.44D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45888 LenP2D= 93754. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000009747 0.000016696 0.000039274 + 2 6 -0.000160037 0.000065483 -0.000144024 + 3 6 0.000036843 -0.000174476 0.000014530 + 4 7 0.000119510 0.000257261 0.000078572 + 5 6 -0.000227536 -0.000177397 -0.000161066 + 6 6 0.000041877 -0.000083595 -0.000078815 + 7 6 0.000030179 0.000022296 0.000061440 + 8 6 -0.000003494 0.000013252 -0.000021948 + 9 1 -0.000029694 -0.000002108 -0.000012747 + 10 1 -0.000004904 -0.000014629 -0.000015190 + 11 6 -0.000095116 -0.000223955 0.000082374 + 12 1 0.000050891 -0.000005354 0.000064911 + 13 1 -0.000028761 0.000057463 -0.000018970 + 14 1 -0.000020380 -0.000060100 -0.000031090 + 15 1 0.000009277 0.000046556 0.000001338 + 16 1 -0.000013442 -0.000001359 -0.000005509 + 17 8 0.000065589 0.000076398 -0.000030611 + 18 8 0.000190950 0.000220291 0.000067520 + 19 1 -0.000254536 0.000092586 0.000064532 + 20 8 0.000121375 0.000266792 0.000129690 + 21 7 -0.000030503 -0.000417999 -0.000327396 + 22 1 -0.000005180 0.000002512 -0.000001464 + 23 1 0.000002182 0.000002550 0.000012697 + 24 1 -0.000010925 0.000006068 -0.000013661 + 25 6 0.000192004 -0.000037370 0.000286490 + 26 6 -0.000013339 0.000012926 -0.000005822 + 27 6 -0.000030113 0.000010213 -0.000027330 + 28 6 -0.000009527 0.000000189 -0.000089477 + 29 6 -0.000015895 -0.000007572 -0.000000073 + 30 6 -0.000011167 0.000008311 -0.000015634 + 31 1 -0.000007806 0.000011569 -0.000013434 + 32 1 0.000030881 0.000006671 0.000045163 + 33 1 0.000004462 -0.000018382 -0.000003008 + 34 6 0.000030845 0.000046026 0.000053736 + 35 1 0.000010607 -0.000017643 0.000002478 + 36 1 0.000005669 0.000003672 -0.000002357 + 37 1 0.000019468 -0.000003841 0.000014881 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000417999 RMS 0.000099273 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000599300 RMS 0.000092430 + Search for a saddle point. + Step number 64 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 12 13 14 15 + 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 42 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 57 58 + 59 60 61 62 63 + 64 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 + Eigenvalues --- -0.19133 0.00096 0.00180 0.00322 0.00457 + Eigenvalues --- 0.01041 0.01207 0.01416 0.01645 0.01788 + Eigenvalues --- 0.01820 0.01920 0.02072 0.02134 0.02253 + Eigenvalues --- 0.02378 0.02441 0.02673 0.02805 0.02866 + Eigenvalues --- 0.02889 0.03127 0.03546 0.03927 0.04071 + Eigenvalues --- 0.04203 0.04322 0.04495 0.04670 0.05240 + Eigenvalues --- 0.05410 0.05543 0.05605 0.05801 0.05935 + Eigenvalues --- 0.06098 0.06577 0.07123 0.07485 0.08875 + Eigenvalues --- 0.09367 0.10376 0.10580 0.10733 0.10821 + Eigenvalues --- 0.11293 0.11708 0.12049 0.12093 0.12317 + Eigenvalues --- 0.13439 0.14307 0.14644 0.14974 0.15970 + Eigenvalues --- 0.17106 0.17903 0.18475 0.18847 0.19042 + Eigenvalues --- 0.20528 0.21521 0.21675 0.22470 0.23277 + Eigenvalues --- 0.24305 0.24706 0.26793 0.27490 0.27521 + Eigenvalues --- 0.29774 0.30425 0.31596 0.32028 0.32494 + Eigenvalues --- 0.32616 0.32867 0.33072 0.33229 0.33363 + Eigenvalues --- 0.33543 0.33789 0.34134 0.34272 0.35198 + Eigenvalues --- 0.35404 0.35544 0.35577 0.35733 0.35778 + Eigenvalues --- 0.35822 0.36577 0.38724 0.41065 0.42306 + Eigenvalues --- 0.44645 0.45368 0.46548 0.50658 0.52625 + Eigenvalues --- 0.53561 0.60420 0.78574 1.18193 2.63812 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D11 R4 + 1 0.39399 0.34080 -0.32825 -0.21630 -0.20997 + R2 D62 D17 A65 A35 + 1 0.20625 -0.20347 0.20067 -0.18018 -0.16016 + RFO step: Lambda0=2.384282659D-06 Lambda=-9.72695821D-06. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00628278 RMS(Int)= 0.00002892 + Iteration 2 RMS(Cart)= 0.00029401 RMS(Int)= 0.00000084 + Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000084 + Variable Old X -DE/DX Delta X Delta X 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0.000599 0.000450 NO + RMS Force 0.000092 0.000300 YES + Maximum Displacement 0.032904 0.001800 NO + RMS Displacement 0.006306 0.001200 NO + Predicted change in Energy=-3.692784D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.289749 2.317089 1.170643 + 2 6 0 0.485027 2.592267 0.464535 + 3 6 0 1.486884 1.692973 0.191530 + 4 7 0 1.443837 0.408020 0.532998 + 5 6 0 2.494957 -0.539143 0.132466 + 6 6 0 2.518034 -1.546400 1.283796 + 7 6 0 1.057955 -1.574151 1.730246 + 8 6 0 0.660362 -0.106757 1.670100 + 9 1 0 -0.407494 0.047481 1.527610 + 10 1 0 3.438245 -0.002093 0.034867 + 11 6 0 2.277408 -1.236980 -1.238322 + 12 1 0 2.899615 -2.508693 0.956303 + 13 1 0 3.148806 -1.171977 2.091124 + 14 1 0 0.914514 -1.993891 2.723023 + 15 1 0 0.459449 -2.149693 1.020826 + 16 1 0 0.968397 0.430276 2.571191 + 17 8 0 3.113446 -2.084040 -1.526720 + 18 8 0 1.301319 -0.875898 -1.971088 + 19 1 0 0.269457 -0.116135 -1.574887 + 20 8 0 -0.459083 1.779648 -1.261177 + 21 7 0 -0.610595 0.547214 -1.231796 + 22 1 0 -4.427906 0.834447 1.264612 + 23 1 0 -2.976065 -3.044465 0.168822 + 24 1 0 -4.637200 -1.625794 1.331257 + 25 6 0 -1.713515 0.003535 -0.563493 + 26 6 0 -3.814783 -1.168311 0.798068 + 27 6 0 -1.825409 -1.387629 -0.536375 + 28 6 0 -2.647823 0.813951 0.079895 + 29 6 0 -3.696458 0.216320 0.761456 + 30 6 0 -2.880637 -1.967276 0.144755 + 31 1 0 -1.087425 -1.990486 -1.051045 + 32 1 0 -2.548448 1.889214 0.031806 + 33 1 0 2.287757 1.972490 -0.484739 + 34 6 0 0.552453 4.012450 0.026832 + 35 1 0 -0.381337 4.297141 -0.463638 + 36 1 0 0.689600 4.685160 0.876156 + 37 1 0 1.370073 4.170556 -0.675753 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083785 0.000000 + 3 C 2.122406 1.373674 0.000000 + 4 N 2.656399 2.386407 1.330247 0.000000 + 5 C 4.121948 3.735748 2.449906 1.470509 0.000000 + 6 C 4.777342 4.683254 3.570693 2.353158 1.529921 + 7 C 4.155864 4.391960 3.636719 2.347618 2.385188 + 8 C 2.650886 2.961227 2.471505 1.473713 2.432492 + 9 H 2.300524 2.898734 2.842784 2.132292 3.273343 + 10 H 4.535034 3.954341 2.589517 2.096185 1.089835 + 11 C 5.002481 4.558014 3.354703 2.557037 1.553501 + 12 H 5.788450 5.664968 4.498298 3.287201 2.172920 + 13 H 4.984429 4.889892 3.818165 2.798405 2.159708 + 14 H 4.737582 5.130114 4.508772 3.293261 3.365275 + 15 H 4.531654 4.774548 4.063181 2.783683 2.743419 + 16 H 2.665432 3.057098 2.743359 2.093029 3.036039 + 17 O 6.182834 5.722022 4.456895 3.638736 2.349923 + 18 O 4.753644 4.315873 3.363101 2.817659 2.441950 + 19 H 3.710960 3.397228 2.806283 2.469227 2.836695 + 20 O 2.496250 2.128327 2.429950 2.953223 4.005669 + 21 N 3.001185 2.874051 2.781732 2.711929 3.561718 + 22 H 4.396748 5.278917 6.072340 5.932492 7.148044 + 23 H 6.079984 6.621130 6.508590 5.620303 6.017478 + 24 H 5.871325 6.691821 7.058159 6.461627 7.313384 + 25 C 3.222866 3.548516 3.696865 3.366715 4.300011 + 26 C 4.971186 5.722024 6.054957 5.496195 6.375868 + 27 C 4.358565 4.709513 4.581619 3.880190 4.453407 + 28 C 3.001611 3.622859 4.228587 4.136637 5.318065 + 29 C 4.023223 4.818517 5.419626 5.148938 6.268969 + 30 C 5.110864 5.676213 5.698671 4.949125 5.562080 + 31 H 4.911963 5.076536 4.662502 3.830053 4.042346 + 32 H 2.565491 3.143805 4.043257 4.287594 5.598481 + 33 H 3.082625 2.129573 1.084835 2.048305 2.594643 + 34 C 2.211754 1.487631 2.506044 3.747356 4.949896 + 35 H 2.569021 2.125720 3.271267 4.410193 5.658450 + 36 H 2.579458 2.142774 3.171365 4.356668 5.577250 + 37 H 3.098310 2.138822 2.627592 3.952619 4.909159 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527063 0.000000 + 8 C 2.381753 1.521493 0.000000 + 9 H 3.340451 2.195061 1.088306 0.000000 + 10 H 2.188948 3.318352 3.225148 4.125584 0.000000 + 11 C 2.552395 3.226941 3.514422 4.063117 2.119787 + 12 H 1.085755 2.205464 3.360515 4.218695 2.724373 + 13 H 1.090800 2.159545 2.739399 3.801565 2.383401 + 14 H 2.200658 1.087364 2.175894 2.709966 4.190782 + 15 H 2.161224 1.092124 2.153024 2.415780 3.802305 + 16 H 2.822411 2.175531 1.093277 1.768805 3.566515 + 17 O 2.922768 3.884954 4.488533 5.125362 2.622700 + 18 O 3.538960 3.774475 3.776329 4.001694 3.058406 + 19 H 3.908174 3.697492 3.268461 3.179704 3.556055 + 20 O 5.138356 4.743204 3.661156 3.283351 4.476996 + 21 N 4.527664 4.007236 3.234812 2.811637 4.277765 + 22 H 7.342675 6.009395 5.190449 4.105142 8.005523 + 23 H 5.802800 4.568718 4.909946 4.243111 7.100517 + 24 H 7.155832 5.709348 5.521454 4.552891 8.338456 + 25 C 4.870399 3.928279 3.261349 2.465833 5.186395 + 26 C 6.362661 4.977674 4.681267 3.690528 7.385726 + 27 C 4.712083 3.672349 3.562053 2.886183 5.472849 + 28 C 5.805748 4.707386 3.784250 2.775325 6.140699 + 29 C 6.480735 5.171922 4.462274 3.381239 7.174930 + 30 C 5.533552 4.263899 4.280991 3.476776 6.618330 + 31 H 4.318337 3.537170 3.742703 3.356349 5.061087 + 32 H 6.248213 5.280695 4.118783 3.195793 6.278339 + 33 H 3.945038 4.358582 3.408081 3.875511 2.343627 + 34 C 6.028621 5.862359 4.436196 4.346816 4.944129 + 35 H 6.753284 6.430922 5.003229 4.693119 5.772446 + 36 H 6.507048 6.328043 4.857331 4.809997 5.498468 + 37 H 6.151522 6.236017 4.929719 5.001430 4.710978 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.611660 0.000000 + 13 H 3.442204 1.771080 0.000000 + 14 H 4.257069 2.706833 2.463107 0.000000 + 15 H 3.040027 2.467277 3.055177 1.768850 0.000000 + 16 H 4.359546 3.869755 2.748065 2.429515 3.052687 + 17 O 1.224599 2.528133 3.731207 4.785785 3.679402 + 18 O 1.272823 3.713514 4.472409 4.840889 3.358996 + 19 H 2.324099 4.364514 4.779654 4.734352 3.302905 + 20 O 4.072954 5.881151 5.741679 5.656873 4.635834 + 21 N 3.394695 5.142754 5.303820 4.942040 3.673229 + 22 H 7.450954 8.060038 7.881334 6.218353 5.731559 + 23 H 5.731145 5.952377 6.686965 4.771190 3.650929 + 24 H 7.386861 7.597611 7.836150 5.735333 5.132901 + 25 C 4.233408 5.468276 5.663125 4.658051 3.445030 + 26 C 6.423892 6.848708 7.082625 5.172358 4.391104 + 27 C 4.165156 5.080426 5.629660 4.300977 2.868134 + 28 C 5.495627 6.525498 6.449020 5.249795 4.395871 + 29 C 6.465158 7.139456 7.110065 5.476663 4.789243 + 30 C 5.389959 5.862001 6.385534 4.588175 3.457883 + 31 H 3.453251 4.493826 5.337494 4.272161 2.590525 + 32 H 5.888565 7.062413 6.787517 5.857752 5.132093 + 33 H 3.296770 4.746785 4.155015 5.282774 4.754138 + 34 C 5.668562 6.992738 6.154724 6.593683 6.242490 + 35 H 6.188341 7.687669 6.992852 7.170155 6.668750 + 36 H 6.485668 7.526095 6.467604 6.933341 6.840257 + 37 H 5.511913 7.043825 6.273927 7.054050 6.607054 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.264589 0.000000 + 18 O 4.738061 2.222808 0.000000 + 19 H 4.239934 3.458792 1.341251 0.000000 + 20 O 4.306454 5.268924 3.264186 2.055037 0.000000 + 21 N 4.119417 4.569350 2.495438 1.154225 1.242060 + 22 H 5.566919 8.554594 6.798459 5.570599 4.798392 + 23 H 5.779618 6.393701 5.251467 4.706278 5.626026 + 24 H 6.098163 8.273484 6.836215 5.899155 5.981172 + 25 C 4.147409 5.346525 3.441504 2.229219 2.283624 + 26 C 5.345864 7.365022 5.824794 4.839319 4.918503 + 27 C 4.557093 5.085082 3.478030 2.661516 3.524745 + 28 C 4.408039 6.646186 4.760025 3.480501 2.742559 + 29 C 5.008172 7.543354 5.799785 4.614922 4.125001 + 30 C 5.143045 6.223865 4.812136 4.038191 4.677607 + 31 H 4.817374 4.228751 2.791932 2.372495 3.827908 + 32 H 4.576590 7.090331 5.145691 3.813591 2.459524 + 33 H 3.668493 4.268831 3.360894 3.102307 2.860974 + 34 C 4.413472 6.792599 5.333707 4.437432 2.769039 + 35 H 5.097510 7.352763 5.644827 4.597327 2.641947 + 36 H 4.588562 7.580957 6.277448 5.407084 3.785453 + 37 H 4.969274 6.548547 5.210500 4.516139 3.066753 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570166 0.000000 + 23 H 4.522979 4.284222 0.000000 + 24 H 5.244498 2.470027 2.474521 0.000000 + 25 C 1.399517 3.376432 3.379441 3.846131 0.000000 + 26 C 4.162955 2.145838 2.149269 1.081643 2.764489 + 27 C 2.388095 3.867062 2.136918 3.383924 1.395920 + 28 C 2.437618 2.138380 3.873374 3.387608 1.394150 + 29 C 3.688508 1.081787 3.391593 2.145473 2.394333 + 30 C 3.656589 3.390836 1.081676 2.147070 2.397475 + 31 H 2.588428 4.949881 2.483125 4.290602 2.146117 + 32 H 2.674496 2.482882 4.954071 4.290308 2.146457 + 33 H 3.315109 7.032460 7.301013 8.012523 4.460175 + 34 C 3.865835 6.036205 7.891175 7.773276 4.642681 + 35 H 3.834655 5.599269 7.812286 7.511004 4.496635 + 36 H 4.822505 6.416210 8.583969 8.271037 5.455745 + 37 H 4.166633 6.964998 8.465149 8.585633 5.185092 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405504 0.000000 + 28 C 2.409757 2.429631 0.000000 + 29 C 1.390159 2.785290 1.386118 0.000000 + 30 C 1.392046 1.383270 2.791708 2.411218 0.000000 + 31 H 3.396126 1.083025 3.402754 3.868101 2.155478 + 32 H 3.396943 3.403427 1.080915 2.156128 3.872418 + 33 H 6.982207 5.311421 5.101076 6.359871 6.529189 + 34 C 6.819665 5.927249 4.524928 5.744869 6.896168 + 35 H 6.576596 5.865769 4.191062 5.398517 6.771969 + 36 H 7.386385 6.723040 5.172879 6.262682 7.585277 + 37 H 7.586724 6.412795 5.289734 6.585688 7.510975 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284767 0.000000 + 33 H 5.236194 4.864425 0.000000 + 34 C 6.315557 3.758157 2.726614 0.000000 + 35 H 6.354358 3.277186 3.539564 1.092508 0.000000 + 36 H 7.171901 4.360641 3.429973 1.092107 1.758553 + 37 H 6.643687 4.589114 2.389587 1.089553 1.768744 + 36 37 + 36 H 0.000000 + 37 H 1.770955 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.665100 2.221147 1.199344 + 2 6 0 0.141668 2.589767 0.576580 + 3 6 0 1.245755 1.796737 0.378906 + 4 7 0 1.294349 0.502998 0.684580 + 5 6 0 2.463602 -0.328975 0.363545 + 6 6 0 2.476486 -1.366349 1.487978 + 7 6 0 0.990803 -1.544044 1.793087 + 8 6 0 0.462087 -0.118771 1.729843 + 9 1 0 -0.597898 -0.059913 1.490310 + 10 1 0 3.356228 0.296272 0.368495 + 11 6 0 2.441120 -0.999418 -1.037657 + 12 1 0 2.976838 -2.277952 1.175741 + 13 1 0 2.991413 -0.961176 2.360061 + 14 1 0 0.797142 -2.007108 2.757674 + 15 1 0 0.518038 -2.149522 1.016798 + 16 1 0 0.632951 0.415209 2.668418 + 17 8 0 3.377287 -1.755378 -1.265164 + 18 8 0 1.506786 -0.707146 -1.851090 + 19 1 0 0.374925 -0.059734 -1.536922 + 20 8 0 -0.557226 1.749036 -1.249480 + 21 7 0 -0.592361 0.507552 -1.263461 + 22 1 0 -4.633615 0.358134 0.865472 + 23 1 0 -2.722948 -3.331704 -0.178082 + 24 1 0 -4.612153 -2.111775 0.854357 + 25 6 0 -1.695225 -0.157539 -0.715744 + 26 6 0 -3.791538 -1.562886 0.412471 + 27 6 0 -1.675718 -1.553229 -0.731934 + 28 6 0 -2.758042 0.541371 -0.145131 + 29 6 0 -3.803170 -0.172794 0.419670 + 30 6 0 -2.729060 -2.250095 -0.167767 + 31 1 0 -0.839192 -2.067982 -1.188218 + 32 1 0 -2.757840 1.622205 -0.158394 + 33 1 0 2.075221 2.171136 -0.211585 + 34 6 0 0.113195 4.023449 0.180609 + 35 1 0 -0.794271 4.235814 -0.389462 + 36 1 0 0.106498 4.678239 1.054625 + 37 1 0 0.973287 4.279432 -0.437324 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4921842 0.3366757 0.2638374 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.2365054082 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.2338058595 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.2265271795 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45891 LenP2D= 93758. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999998 0.000563 -0.000352 0.001602 Ang= 0.20 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 19922787. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 669. + Iteration 1 A*A^-1 deviation from orthogonality is 4.65D-15 for 1979 669. + Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2571. + Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2566 1550. + Error on total polarization charges = 0.04376 + SCF Done: E(RM062X) = -879.405136732 A.U. after 11 cycles + NFock= 11 Conv=0.37D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45891 LenP2D= 93758. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000032334 -0.000028173 -0.000041018 + 2 6 0.000188764 -0.000034266 0.000025253 + 3 6 -0.000276335 0.000197010 -0.000135736 + 4 7 0.000021459 -0.000227790 0.000049979 + 5 6 -0.000066861 0.000025830 0.000068693 + 6 6 -0.000004964 -0.000026429 -0.000031735 + 7 6 -0.000001823 -0.000001811 0.000013487 + 8 6 0.000027354 0.000006395 -0.000047019 + 9 1 -0.000034648 0.000000409 -0.000032441 + 10 1 0.000007678 0.000014949 -0.000008360 + 11 6 0.000078809 0.000019086 -0.000032281 + 12 1 -0.000000190 -0.000002387 0.000001657 + 13 1 -0.000003359 -0.000002194 -0.000003364 + 14 1 -0.000005260 -0.000008954 -0.000002682 + 15 1 -0.000005854 -0.000004159 0.000002521 + 16 1 -0.000014906 0.000006233 0.000007070 + 17 8 0.000009761 0.000006183 0.000012731 + 18 8 -0.000075324 -0.000022473 -0.000024820 + 19 1 0.000087614 -0.000027332 -0.000010010 + 20 8 0.000055013 -0.000394937 0.000101280 + 21 7 -0.000005760 0.000436671 0.000022141 + 22 1 0.000002585 0.000005138 -0.000003853 + 23 1 -0.000001177 0.000005586 -0.000003434 + 24 1 -0.000002284 0.000004827 -0.000002333 + 25 6 0.000018163 -0.000029633 0.000088351 + 26 6 0.000012288 -0.000001388 -0.000018870 + 27 6 0.000020682 -0.000001164 -0.000005114 + 28 6 -0.000000339 0.000026068 0.000016952 + 29 6 0.000011532 0.000025054 -0.000005559 + 30 6 -0.000008959 -0.000004708 -0.000002122 + 31 1 -0.000006148 0.000001962 -0.000006283 + 32 1 0.000009221 0.000005321 0.000004571 + 33 1 0.000004879 -0.000003154 0.000000962 + 34 6 -0.000019281 -0.000008416 -0.000010720 + 35 1 0.000012708 0.000023625 -0.000002564 + 36 1 -0.000002816 0.000012844 0.000007430 + 37 1 0.000000113 0.000006177 0.000007237 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000436671 RMS 0.000076219 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001436034 RMS 0.000164562 + Search for a saddle point. + Step number 65 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 + Eigenvalues --- -0.19133 0.00096 0.00180 0.00322 0.00457 + Eigenvalues --- 0.01041 0.01207 0.01415 0.01645 0.01788 + Eigenvalues --- 0.01820 0.01920 0.02072 0.02134 0.02253 + Eigenvalues --- 0.02378 0.02441 0.02673 0.02806 0.02866 + Eigenvalues --- 0.02889 0.03127 0.03546 0.03927 0.04071 + Eigenvalues --- 0.04203 0.04322 0.04495 0.04670 0.05240 + Eigenvalues --- 0.05410 0.05543 0.05605 0.05801 0.05935 + Eigenvalues --- 0.06098 0.06577 0.07123 0.07485 0.08875 + Eigenvalues --- 0.09367 0.10376 0.10580 0.10733 0.10820 + Eigenvalues --- 0.11293 0.11708 0.12049 0.12093 0.12317 + Eigenvalues --- 0.13439 0.14307 0.14644 0.14974 0.15970 + Eigenvalues --- 0.17104 0.17903 0.18473 0.18847 0.19042 + Eigenvalues --- 0.20529 0.21522 0.21675 0.22470 0.23276 + Eigenvalues --- 0.24307 0.24707 0.26794 0.27490 0.27522 + Eigenvalues --- 0.29774 0.30426 0.31597 0.32029 0.32494 + Eigenvalues --- 0.32616 0.32867 0.33072 0.33229 0.33363 + Eigenvalues --- 0.33543 0.33790 0.34134 0.34272 0.35198 + Eigenvalues --- 0.35404 0.35544 0.35577 0.35733 0.35778 + Eigenvalues --- 0.35822 0.36577 0.38725 0.41065 0.42306 + Eigenvalues --- 0.44645 0.45368 0.46548 0.50658 0.52625 + Eigenvalues --- 0.53562 0.60420 0.78574 1.18185 2.63808 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D11 R4 + 1 0.39398 0.34080 -0.32824 -0.21627 -0.20997 + R2 D62 D17 A65 A35 + 1 0.20625 -0.20339 0.20067 -0.18022 -0.16038 + RFO step: Lambda0=5.525591845D-07 Lambda=-7.06101801D-06. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00746384 RMS(Int)= 0.00003747 + Iteration 2 RMS(Cart)= 0.00026532 RMS(Int)= 0.00000054 + Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000054 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04806 0.00000 0.00000 0.00004 0.00004 2.04810 + R2 2.59587 -0.00012 0.00000 -0.00067 -0.00067 2.59520 + R3 2.81122 0.00004 0.00000 0.00004 0.00004 2.81125 + R4 2.51380 0.00020 0.00000 0.00053 0.00053 2.51433 + R5 2.05004 0.00000 0.00000 0.00003 0.00003 2.05007 + R6 2.77886 0.00001 0.00000 -0.00040 -0.00040 2.77846 + R7 2.78491 -0.00004 0.00000 -0.00041 -0.00041 2.78450 + R8 2.89113 -0.00003 0.00000 0.00058 0.00058 2.89171 + R9 2.05949 0.00002 0.00000 -0.00004 -0.00004 2.05945 + R10 2.93569 -0.00017 0.00000 -0.00067 -0.00067 2.93502 + R11 2.88573 0.00004 0.00000 0.00006 0.00006 2.88579 + R12 2.05178 -0.00000 0.00000 0.00008 0.00008 2.05186 + R13 2.06131 -0.00000 0.00000 -0.00004 -0.00004 2.06127 + R14 2.87521 0.00001 0.00000 0.00006 0.00006 2.87526 + R15 2.05482 0.00000 0.00000 0.00002 0.00002 2.05484 + R16 2.06381 0.00000 0.00000 -0.00011 -0.00011 2.06370 + R17 2.05660 0.00004 0.00000 0.00008 0.00008 2.05668 + R18 2.06599 0.00001 0.00000 0.00005 0.00005 2.06605 + R19 2.31416 -0.00000 0.00000 -0.00012 -0.00012 2.31404 + R20 2.40529 -0.00019 0.00000 0.00037 0.00037 2.40565 + R21 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Displacement 0.007404 0.001200 NO + Predicted change in Energy=-3.270190D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.294552 2.312988 1.167881 + 2 6 0 0.481086 2.589744 0.463304 + 3 6 0 1.484426 1.692223 0.191695 + 4 7 0 1.443867 0.407005 0.533553 + 5 6 0 2.497632 -0.537103 0.133528 + 6 6 0 2.517763 -1.549240 1.281034 + 7 6 0 1.057342 -1.577450 1.726449 + 8 6 0 0.659766 -0.109912 1.668969 + 9 1 0 -0.408063 0.044134 1.525746 + 10 1 0 3.440832 0.001249 0.042709 + 11 6 0 2.287707 -1.230353 -1.240368 + 12 1 0 2.899028 -2.510762 0.950782 + 13 1 0 3.148127 -1.178522 2.090361 + 14 1 0 0.913451 -1.999187 2.718323 + 15 1 0 0.458972 -2.151527 1.015819 + 16 1 0 0.966533 0.425443 2.571522 + 17 8 0 3.137286 -2.061267 -1.535817 + 18 8 0 1.301928 -0.883980 -1.967583 + 19 1 0 0.272861 -0.124254 -1.572447 + 20 8 0 -0.454327 1.774084 -1.262719 + 21 7 0 -0.607588 0.542314 -1.231145 + 22 1 0 -4.425303 0.844274 1.262929 + 23 1 0 -2.982893 -3.040664 0.175973 + 24 1 0 -4.641427 -1.615222 1.333722 + 25 6 0 -1.711445 0.002466 -0.560907 + 26 6 0 -3.817079 -1.161009 0.800712 + 27 6 0 -1.827038 -1.388261 -0.531336 + 28 6 0 -2.644053 0.816727 0.080121 + 29 6 0 -3.694935 0.223254 0.761779 + 30 6 0 -2.884453 -1.963794 0.149961 + 31 1 0 -1.090469 -1.993974 -1.044646 + 32 1 0 -2.541642 1.891616 0.030034 + 33 1 0 2.285838 1.973109 -0.483391 + 34 6 0 0.546296 4.010098 0.025753 + 35 1 0 -0.386058 4.292285 -0.468935 + 36 1 0 0.677678 4.683218 0.875670 + 37 1 0 1.366574 4.170670 -0.673150 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083807 0.000000 + 3 C 2.122039 1.373319 0.000000 + 4 N 2.656547 2.386678 1.330526 0.000000 + 5 C 4.121794 3.735289 2.449462 1.470299 0.000000 + 6 C 4.778987 4.684861 3.572329 2.353482 1.530228 + 7 C 4.156335 4.392393 3.637119 2.347438 2.386243 + 8 C 2.651840 2.962043 2.471861 1.473495 2.432657 + 9 H 2.299706 2.898189 2.842078 2.132081 3.274014 + 10 H 4.534671 3.954403 2.590196 2.096052 1.089816 + 11 C 5.002298 4.556262 3.352241 2.557304 1.553144 + 12 H 5.789183 5.665619 4.499155 3.287086 2.173558 + 13 H 4.989353 4.894921 3.822828 2.800366 2.159573 + 14 H 4.738987 5.131310 4.509588 3.293072 3.365782 + 15 H 4.530211 4.773407 4.062654 2.783646 2.746077 + 16 H 2.668964 3.060138 2.745274 2.093205 3.035551 + 17 O 6.182361 5.716973 4.450273 3.639000 2.349244 + 18 O 4.753997 4.318536 3.366394 2.818238 2.442273 + 19 H 3.710998 3.399033 2.807076 2.467534 2.833796 + 20 O 2.494747 2.125901 2.425033 2.949345 4.000644 + 21 N 2.998100 2.871993 2.779080 2.709416 3.559475 + 22 H 4.385118 5.268654 6.065596 5.930460 7.149180 + 23 H 6.072285 6.616888 6.508257 5.622321 6.025427 + 24 H 5.861200 6.684274 7.054750 6.462235 7.319083 + 25 C 3.214779 3.542627 3.692598 3.364147 4.299965 + 26 C 4.961014 5.714561 6.051263 5.496143 6.380436 + 27 C 4.351448 4.705452 4.580170 3.880179 4.457498 + 28 C 2.990347 3.613435 4.221763 4.133348 5.317201 + 29 C 4.011797 4.809211 5.413746 5.147148 6.270624 + 30 C 5.102412 5.670956 5.696956 4.949968 5.567994 + 31 H 4.907003 5.074856 4.663333 3.831223 4.047843 + 32 H 2.553755 3.132409 4.034243 4.282742 5.594968 + 33 H 3.082309 2.129225 1.084849 2.048358 2.593570 + 34 C 2.211711 1.487652 2.506026 3.747770 4.949380 + 35 H 2.570050 2.125948 3.270392 4.410103 5.656997 + 36 H 2.578490 2.142738 3.172494 4.357762 5.578061 + 37 H 3.098341 2.138912 2.627650 3.953136 4.908477 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527095 0.000000 + 8 C 2.382081 1.521525 0.000000 + 9 H 3.340537 2.194819 1.088348 0.000000 + 10 H 2.188498 3.317875 3.223570 4.124952 0.000000 + 11 C 2.551879 3.230523 3.517075 4.067294 2.119630 + 12 H 1.085797 2.205570 3.360680 4.218404 2.725499 + 13 H 1.090780 2.159388 2.740701 3.802653 2.381263 + 14 H 2.200471 1.087373 2.175974 2.709945 4.189071 + 15 H 2.161414 1.092065 2.152931 2.415099 3.804324 + 16 H 2.823304 2.175769 1.093304 1.768773 3.563284 + 17 O 2.929272 3.899055 4.496281 5.135697 2.614930 + 18 O 3.531903 3.766510 3.773070 3.998601 3.065912 + 19 H 3.900324 3.689161 3.264457 3.176604 3.558163 + 20 O 5.133078 4.738465 3.658612 3.281829 4.474299 + 21 N 4.522551 4.001594 3.231446 2.808637 4.278453 + 22 H 7.344073 6.011572 5.189727 4.104572 8.004731 + 23 H 5.805405 4.568203 4.907882 4.238823 7.108814 + 24 H 7.159688 5.712410 5.520960 4.551012 8.342818 + 25 C 4.866902 3.923559 3.256933 2.460622 5.187515 + 26 C 6.364876 4.978995 4.679830 3.687741 7.389363 + 27 C 4.710404 3.667838 3.558049 2.880423 5.478205 + 28 C 5.803821 4.705614 3.781312 2.772433 6.139400 + 29 C 6.481433 5.172742 4.460651 3.379239 7.175341 + 30 C 5.534901 4.262902 4.278522 3.472329 6.624359 + 31 H 4.315775 3.530659 3.738544 3.350594 5.069117 + 32 H 6.245164 5.278724 4.115973 3.194136 6.274045 + 33 H 3.946381 4.358791 3.408187 3.874877 2.345000 + 34 C 6.030643 5.862954 4.437062 4.346222 4.944644 + 35 H 6.754109 6.430933 5.004370 4.693189 5.772336 + 36 H 6.511050 6.329608 4.858369 4.808589 5.499971 + 37 H 6.153165 6.236552 4.930363 5.001277 4.711589 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.610421 0.000000 + 13 H 3.440461 1.770750 0.000000 + 14 H 4.260390 2.707107 2.462033 0.000000 + 15 H 3.046837 2.467216 3.054985 1.768694 0.000000 + 16 H 4.360925 3.870741 2.750195 2.429650 3.052639 + 17 O 1.224538 2.538107 3.732094 4.800730 3.700319 + 18 O 1.273018 3.703241 4.467898 4.832423 3.349319 + 19 H 2.322355 4.354177 4.774390 4.726144 3.292962 + 20 O 4.067664 5.874052 5.739225 5.653061 4.629933 + 21 N 3.394873 5.135994 5.300856 4.936708 3.666494 + 22 H 7.458892 8.062229 7.882461 6.221393 5.735157 + 23 H 5.749997 5.956351 6.687441 4.767569 3.652717 + 24 H 7.401822 7.603098 7.838390 5.737701 5.138361 + 25 C 4.239661 5.464245 5.660335 4.652961 3.440416 + 26 C 6.437330 6.852039 7.083614 5.172783 4.394543 + 27 C 4.178372 5.078621 5.627571 4.294624 2.863932 + 28 C 5.500589 6.523495 6.447592 5.248363 4.394864 + 29 C 6.474069 7.140792 7.110387 5.477639 4.791561 + 30 C 5.405755 5.864226 6.385439 4.584955 3.458822 + 31 H 3.468933 4.490533 5.334691 4.263292 2.582849 + 32 H 5.889246 7.059008 6.785585 5.856869 5.130542 + 33 H 3.291684 4.747415 4.159389 5.283328 4.753703 + 34 C 5.665501 6.993758 6.160675 6.595169 6.241272 + 35 H 6.184146 7.686926 6.997871 7.171469 6.666430 + 36 H 6.483837 7.529502 6.476001 6.935813 6.839680 + 37 H 5.508291 7.044651 6.278915 7.055108 6.606552 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.269358 0.000000 + 18 O 4.736091 2.222828 0.000000 + 19 H 4.237432 3.458076 1.338766 0.000000 + 20 O 4.305704 5.261576 3.262909 2.056313 0.000000 + 21 N 4.117256 4.571164 2.494575 1.155850 1.241670 + 22 H 5.564147 8.571342 6.798842 5.572266 4.797093 + 23 H 5.774991 6.430088 5.254123 4.707691 5.625414 + 24 H 6.094726 8.303107 6.837894 5.900766 5.980026 + 25 C 4.142775 5.359070 3.441648 2.230861 2.282874 + 26 C 5.341866 7.391415 5.826185 4.840904 4.917379 + 27 C 4.552065 5.109446 3.479588 2.662931 3.524158 + 28 C 4.404148 6.657175 4.759860 3.482070 2.741287 + 29 C 5.004531 7.561562 5.800347 4.616576 4.123737 + 30 C 5.138337 6.254014 4.814123 4.039707 4.676849 + 31 H 4.812640 4.256723 2.794183 2.373414 3.827596 + 32 H 4.573414 7.094180 5.144651 3.814853 2.458029 + 33 H 3.669923 4.255438 3.366580 3.104360 2.855777 + 34 C 4.416707 6.783303 5.338199 4.440932 2.767881 + 35 H 5.101603 7.343011 5.647032 4.599753 2.641228 + 36 H 4.592168 7.573178 6.282315 5.410078 3.783808 + 37 H 4.971384 6.535798 5.218163 4.522313 3.067066 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570179 0.000000 + 23 H 4.523250 4.284247 0.000000 + 24 H 5.244556 2.469989 2.474470 0.000000 + 25 C 1.399698 3.376396 3.379381 3.845950 0.000000 + 26 C 4.163001 2.145866 2.149249 1.081647 2.764304 + 27 C 2.388286 3.867116 2.136989 3.383894 1.395836 + 28 C 2.437604 2.138374 3.873431 3.387535 1.394165 + 29 C 3.688530 1.081784 3.391657 2.145451 2.394260 + 30 C 3.656794 3.390894 1.081673 2.147033 2.397386 + 31 H 2.588573 4.949917 2.483293 4.290617 2.146016 + 32 H 2.674276 2.482969 4.954129 4.290294 2.146468 + 33 H 3.313340 7.025903 7.302890 8.010307 4.457320 + 34 C 3.864812 6.022445 7.886126 7.763213 4.637098 + 35 H 3.833057 5.586021 7.805870 7.500425 4.490841 + 36 H 4.820547 6.397489 8.575997 8.256697 5.448036 + 37 H 4.168170 6.954074 8.464172 8.579054 5.182733 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405464 0.000000 + 28 C 2.409705 2.429684 0.000000 + 29 C 1.390186 2.785348 1.386081 0.000000 + 30 C 1.392024 1.383304 2.791767 2.411302 0.000000 + 31 H 3.396112 1.083009 3.402758 3.868141 2.155546 + 32 H 3.396940 3.403438 1.080918 2.156147 3.872478 + 33 H 6.979771 5.311954 5.094957 6.354690 6.529337 + 34 C 6.810282 5.923288 4.514300 5.733233 6.890054 + 35 H 6.566758 5.860795 4.180850 5.387053 6.764875 + 36 H 7.373157 6.716854 5.159123 6.246919 7.576160 + 37 H 7.580852 6.412565 5.282185 6.577232 7.508688 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284699 0.000000 + 33 H 5.239484 4.855389 0.000000 + 34 C 6.314557 3.744775 2.726639 0.000000 + 35 H 6.351746 3.264769 3.538053 1.092534 0.000000 + 36 H 7.169299 4.344210 3.431898 1.092113 1.758501 + 37 H 6.646646 4.578504 2.389630 1.089544 1.768676 + 36 37 + 36 H 0.000000 + 37 H 1.770911 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.675503 2.213609 1.197558 + 2 6 0 0.132514 2.585570 0.578373 + 3 6 0 1.239070 1.795961 0.383291 + 4 7 0 1.291104 0.501854 0.688052 + 5 6 0 2.464206 -0.325053 0.368938 + 6 6 0 2.474192 -1.368828 1.487880 + 7 6 0 0.987973 -1.549127 1.788984 + 8 6 0 0.457427 -0.124351 1.729223 + 9 1 0 -0.602076 -0.066615 1.487104 + 10 1 0 3.355226 0.302308 0.383069 + 11 6 0 2.452477 -0.988374 -1.035386 + 12 1 0 2.976070 -2.278611 1.172653 + 13 1 0 2.986815 -0.967932 2.363266 + 14 1 0 0.792939 -2.015633 2.751645 + 15 1 0 0.517450 -2.152679 1.009921 + 16 1 0 0.624714 0.406813 2.670071 + 17 8 0 3.402474 -1.725358 -1.267444 + 18 8 0 1.510577 -0.711924 -1.845926 + 19 1 0 0.380248 -0.065992 -1.533799 + 20 8 0 -0.553112 1.744109 -1.249552 + 21 7 0 -0.588745 0.503024 -1.263128 + 22 1 0 -4.635292 0.360818 0.856251 + 23 1 0 -2.727927 -3.332610 -0.180724 + 24 1 0 -4.618097 -2.109088 0.845558 + 25 6 0 -1.693292 -0.160406 -0.716328 + 26 6 0 -3.795120 -1.561747 0.406142 + 27 6 0 -1.676031 -1.556047 -0.732141 + 28 6 0 -2.756444 0.540585 -0.148864 + 29 6 0 -3.804384 -0.171609 0.413116 + 30 6 0 -2.732148 -2.250991 -0.170714 + 31 1 0 -0.839316 -2.072250 -1.186400 + 32 1 0 -2.754273 1.621415 -0.162472 + 33 1 0 2.069452 2.173461 -0.203954 + 34 6 0 0.100827 4.019672 0.184093 + 35 1 0 -0.803790 4.229459 -0.391482 + 36 1 0 0.085951 4.673200 1.058959 + 37 1 0 0.963786 4.280034 -0.427969 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4936124 0.3360335 0.2637261 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.4174604064 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.4147620322 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.4074909411 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45889 LenP2D= 93758. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 -0.000686 0.000905 -0.000879 Ang= -0.16 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20015667. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 339. + Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1171 230. + Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 339. + Iteration 1 A^-1*A deviation from orthogonality is 4.23D-15 for 1925 234. + Error on total polarization charges = 0.04371 + SCF Done: E(RM062X) = -879.405135447 A.U. after 11 cycles + NFock= 11 Conv=0.20D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.56 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45889 LenP2D= 93758. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000004091 -0.000003842 -0.000020953 + 2 6 0.000027403 0.000078120 0.000149580 + 3 6 0.000192406 -0.000055392 0.000057152 + 4 7 -0.000067995 0.000048182 -0.000064415 + 5 6 0.000072643 -0.000017062 0.000066192 + 6 6 0.000014656 0.000023466 0.000019293 + 7 6 -0.000010085 -0.000005496 -0.000011093 + 8 6 -0.000019838 -0.000015467 0.000048901 + 9 1 0.000044128 0.000001831 0.000034186 + 10 1 -0.000017198 -0.000010777 -0.000019452 + 11 6 0.000052690 0.000140696 -0.000047366 + 12 1 -0.000010751 -0.000009508 -0.000011460 + 13 1 -0.000000862 -0.000012221 0.000003730 + 14 1 -0.000002568 -0.000000071 -0.000002044 + 15 1 0.000001689 -0.000003420 -0.000016269 + 16 1 0.000014600 -0.000007606 -0.000006325 + 17 8 -0.000089752 -0.000092328 0.000022478 + 18 8 -0.000004546 -0.000016631 -0.000031603 + 19 1 0.000131179 -0.000049746 -0.000002738 + 20 8 -0.000114042 0.000175474 -0.000153593 + 21 7 -0.000102658 -0.000189592 0.000141974 + 22 1 0.000001111 0.000003467 0.000004448 + 23 1 -0.000004938 0.000002749 -0.000007528 + 24 1 0.000001396 0.000002680 0.000002268 + 25 6 -0.000089801 0.000060662 -0.000177916 + 26 6 -0.000008188 0.000007522 0.000016011 + 27 6 -0.000025347 -0.000007160 -0.000006841 + 28 6 0.000000861 -0.000019896 0.000021580 + 29 6 -0.000001474 -0.000009022 0.000008982 + 30 6 0.000011285 0.000006276 -0.000002156 + 31 1 -0.000004696 0.000000262 -0.000003377 + 32 1 -0.000016579 -0.000002824 -0.000012312 + 33 1 -0.000001733 0.000004914 0.000006409 + 34 6 0.000006975 -0.000000003 -0.000010334 + 35 1 0.000001122 -0.000012397 0.000003690 + 36 1 0.000006475 -0.000010460 0.000001395 + 37 1 0.000008339 -0.000005379 -0.000000495 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000192406 RMS 0.000055944 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001641584 RMS 0.000200432 + Search for a saddle point. + Step number 66 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 13 14 15 18 + 19 20 21 22 23 + 24 25 26 27 28 + 29 30 31 32 33 + 34 35 36 37 38 + 39 40 41 42 44 + 45 46 47 48 49 + 50 51 52 53 54 + 55 56 57 58 59 + 60 61 62 63 64 + 65 66 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 + Eigenvalues --- -0.18986 0.00123 0.00201 0.00333 0.00451 + Eigenvalues --- 0.01004 0.01231 0.01465 0.01612 0.01793 + Eigenvalues --- 0.01816 0.01924 0.02070 0.02132 0.02264 + Eigenvalues --- 0.02380 0.02441 0.02673 0.02851 0.02873 + Eigenvalues --- 0.02891 0.03126 0.03545 0.03927 0.04069 + Eigenvalues --- 0.04180 0.04317 0.04500 0.04671 0.05246 + Eigenvalues --- 0.05420 0.05542 0.05605 0.05813 0.05936 + Eigenvalues --- 0.06134 0.06545 0.07116 0.07482 0.08875 + Eigenvalues --- 0.09372 0.10378 0.10584 0.10735 0.10820 + Eigenvalues --- 0.11294 0.11744 0.12050 0.12115 0.12317 + Eigenvalues --- 0.13456 0.14311 0.14658 0.14987 0.15965 + Eigenvalues --- 0.17107 0.17905 0.18471 0.18848 0.19044 + Eigenvalues --- 0.20526 0.21547 0.21683 0.22467 0.23273 + Eigenvalues --- 0.24309 0.24710 0.26793 0.27490 0.27523 + Eigenvalues --- 0.29774 0.30415 0.31593 0.32028 0.32494 + Eigenvalues --- 0.32616 0.32866 0.33074 0.33229 0.33363 + Eigenvalues --- 0.33543 0.33790 0.34135 0.34272 0.35197 + Eigenvalues --- 0.35404 0.35544 0.35577 0.35733 0.35778 + Eigenvalues --- 0.35821 0.36578 0.38707 0.41066 0.42330 + Eigenvalues --- 0.44686 0.45377 0.46551 0.50657 0.52638 + Eigenvalues --- 0.53558 0.60451 0.78575 1.18656 2.63596 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D11 R4 + 1 0.41056 0.33895 -0.33867 -0.21615 -0.20927 + R2 D62 D17 A65 D4 + 1 0.20566 -0.19886 0.17712 -0.17111 -0.15819 + RFO step: Lambda0=3.294419406D-06 Lambda=-7.39908288D-06. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00441868 RMS(Int)= 0.00001471 + Iteration 2 RMS(Cart)= 0.00010401 RMS(Int)= 0.00000019 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04810 -0.00002 0.00000 -0.00003 -0.00003 2.04806 + R2 2.59520 0.00003 0.00000 0.00045 0.00045 2.59565 + R3 2.81125 -0.00002 0.00000 -0.00002 -0.00002 2.81123 + R4 2.51433 -0.00003 0.00000 -0.00035 -0.00035 2.51398 + R5 2.05007 -0.00000 0.00000 -0.00002 -0.00002 2.05005 + R6 2.77846 -0.00006 0.00000 0.00022 0.00022 2.77868 + R7 2.78450 0.00002 0.00000 0.00026 0.00026 2.78476 + R8 2.89171 0.00002 0.00000 -0.00040 -0.00040 2.89131 + R9 2.05945 -0.00002 0.00000 0.00004 0.00004 2.05949 + R10 2.93502 0.00024 0.00000 0.00049 0.00049 2.93551 + R11 2.88579 -0.00002 0.00000 -0.00001 -0.00001 2.88579 + R12 2.05186 0.00000 0.00000 -0.00005 -0.00005 2.05181 + R13 2.06127 0.00000 0.00000 0.00002 0.00002 2.06130 + R14 2.87526 0.00001 0.00000 -0.00002 -0.00002 2.87524 + R15 2.05484 -0.00000 0.00000 -0.00001 -0.00001 2.05483 + R16 2.06370 0.00001 0.00000 0.00007 0.00007 2.06378 + R17 2.05668 -0.00005 0.00000 -0.00005 -0.00005 2.05663 + R18 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0.00006 0.00000 -0.00053 -0.00053 1.79040 + A17 1.94149 -0.00007 0.00000 -0.00030 -0.00030 1.94119 + A18 1.91687 0.00004 0.00000 0.00036 0.00036 1.91722 + A19 1.99124 0.00005 0.00000 -0.00006 -0.00006 1.99118 + A20 1.92041 -0.00009 0.00000 0.00015 0.00015 1.92056 + A21 1.90045 0.00001 0.00000 0.00036 0.00036 1.90081 + A22 1.79369 -0.00009 0.00000 -0.00015 -0.00015 1.79354 + A23 1.98207 0.00001 0.00000 0.00023 0.00023 1.98230 + A24 1.92188 0.00004 0.00000 -0.00020 -0.00020 1.92168 + A25 1.95408 -0.00002 0.00000 -0.00003 -0.00003 1.95406 + A26 1.91694 0.00007 0.00000 0.00003 0.00003 1.91697 + A27 1.89355 -0.00001 0.00000 0.00009 0.00009 1.89364 + A28 1.80126 0.00000 0.00000 0.00000 0.00000 1.80126 + A29 1.95093 -0.00001 0.00000 0.00004 0.00004 1.95097 + A30 1.89128 0.00001 0.00000 -0.00030 -0.00030 1.89098 + A31 1.97999 0.00003 0.00000 0.00026 0.00026 1.98024 + A32 1.94742 -0.00003 0.00000 -0.00012 -0.00012 1.94730 + A33 1.89086 -0.00000 0.00000 0.00010 0.00010 1.89096 + A34 2.00703 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Force 0.001642 0.000450 NO + RMS Force 0.000200 0.000300 YES + Maximum Displacement 0.026970 0.001800 NO + RMS Displacement 0.004431 0.001200 NO + Predicted change in Energy=-2.058732D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.292183 2.315267 1.168762 + 2 6 0 0.483109 2.591104 0.463473 + 3 6 0 1.485680 1.692509 0.191363 + 4 7 0 1.443608 0.407500 0.533115 + 5 6 0 2.495964 -0.538354 0.133082 + 6 6 0 2.517713 -1.547573 1.282843 + 7 6 0 1.057380 -1.575603 1.728544 + 8 6 0 0.659683 -0.108179 1.669394 + 9 1 0 -0.408142 0.045888 1.526375 + 10 1 0 3.439141 -0.000597 0.038325 + 11 6 0 2.281804 -1.234241 -1.239120 + 12 1 0 2.899268 -2.509526 0.954268 + 13 1 0 3.148125 -1.174634 2.091126 + 14 1 0 0.913508 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H 0.000000 + 2 C 1.083788 0.000000 + 3 C 2.122247 1.373559 0.000000 + 4 N 2.656424 2.386532 1.330343 0.000000 + 5 C 4.121838 3.735539 2.449657 1.470415 0.000000 + 6 C 4.778081 4.683976 3.571352 2.353318 1.530015 + 7 C 4.156146 4.392225 3.636884 2.347535 2.385563 + 8 C 2.651371 2.961680 2.471705 1.473632 2.432536 + 9 H 2.300307 2.898657 2.842566 2.132207 3.273597 + 10 H 4.534743 3.954212 2.589602 2.096071 1.089838 + 11 C 5.002230 4.557125 3.353500 2.557089 1.553403 + 12 H 5.788781 5.665256 4.498594 3.287150 2.173135 + 13 H 4.986570 4.892070 3.820122 2.799272 2.159653 + 14 H 4.738308 5.130748 4.509158 3.293202 3.365454 + 15 H 4.531090 4.774101 4.062893 2.783600 2.744401 + 16 H 2.667014 3.058473 2.744198 2.093090 3.035796 + 17 O 6.182535 5.719983 4.454234 3.638815 2.349702 + 18 O 4.753282 4.316343 3.363808 2.817626 2.442006 + 19 H 3.709916 3.396934 2.805755 2.468027 2.835502 + 20 O 2.494051 2.125807 2.426912 2.950944 4.003303 + 21 N 2.998676 2.872122 2.779804 2.710253 3.560559 + 22 H 4.390914 5.274021 6.068917 5.930846 7.147841 + 23 H 6.076383 6.619023 6.508097 5.620801 6.020523 + 24 H 5.866533 6.688269 7.056267 6.461266 7.315195 + 25 C 3.218407 3.545239 3.694412 3.364986 4.299622 + 26 C 4.966269 5.718436 6.052914 5.495549 6.377245 + 27 C 4.354931 4.707274 4.580531 3.879744 4.454863 + 28 C 2.995593 3.618074 4.225042 4.134482 5.317168 + 29 C 4.017483 4.814005 5.416568 5.147434 6.269051 + 30 C 5.106782 5.673580 5.697515 4.949007 5.564187 + 31 H 4.909407 5.075391 4.662492 3.830348 4.044656 + 32 H 2.558954 3.138053 4.038788 4.284802 5.596511 + 33 H 3.082485 2.129447 1.084839 2.048320 2.594119 + 34 C 2.211746 1.487641 2.506073 3.747543 4.949657 + 35 H 2.569630 2.125819 3.270838 4.410125 5.657717 + 36 H 2.578891 2.142746 3.171992 4.357183 5.577683 + 37 H 3.098332 2.138869 2.627630 3.952854 4.908839 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527092 0.000000 + 8 C 2.381923 1.521512 0.000000 + 9 H 3.340518 2.194963 1.088320 0.000000 + 10 H 2.188833 3.318173 3.224492 4.125293 0.000000 + 11 C 2.552278 3.228432 3.515501 4.064789 2.119711 + 12 H 1.085771 2.205508 3.360598 4.218579 2.724910 + 13 H 1.090791 2.159504 2.739987 3.802059 2.382655 + 14 H 2.200624 1.087368 2.175940 2.709939 4.190162 + 15 H 2.161294 1.092103 2.152972 2.415491 3.803077 + 16 H 2.822805 2.175656 1.093286 1.768797 3.565172 + 17 O 2.925189 3.890293 4.491484 5.129296 2.619894 + 18 O 3.536287 3.771481 3.774997 4.000445 3.061125 + 19 H 3.905067 3.694048 3.266404 3.177931 3.556728 + 20 O 5.135823 4.740826 3.659357 3.282030 4.475356 + 21 N 4.525323 4.004557 3.232730 2.809657 4.277652 + 22 H 7.342308 6.009204 5.188903 4.103700 8.004423 + 23 H 5.803725 4.568260 4.908720 4.240895 7.103701 + 24 H 7.156722 5.709770 5.520356 4.551242 8.339681 + 25 C 4.868548 3.925773 3.258652 2.462670 5.186384 + 26 C 6.362930 4.977411 4.679754 3.688421 7.386675 + 27 C 4.711222 3.670187 3.559869 2.883154 5.474771 + 28 C 5.804242 4.705784 3.781861 2.772846 6.139507 + 29 C 6.480211 5.171279 4.460433 3.379196 7.174415 + 30 C 5.533779 4.263019 4.279363 3.474252 6.620457 + 31 H 4.317533 3.534641 3.740860 3.353700 5.064379 + 32 H 6.246224 5.279023 4.116450 3.193926 6.275890 + 33 H 3.945525 4.358631 3.408160 3.875314 2.343928 + 34 C 6.029472 5.862674 4.436649 4.346734 4.944132 + 35 H 6.753629 6.431059 5.003887 4.693449 5.772042 + 36 H 6.508799 6.328728 4.857785 4.809405 5.499118 + 37 H 6.152129 6.236267 4.930044 5.001564 4.710919 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.611238 0.000000 + 13 H 3.441599 1.770964 0.000000 + 14 H 4.258470 2.706979 2.462741 0.000000 + 15 H 3.042759 2.467216 3.055104 1.768780 0.000000 + 16 H 4.360097 3.870189 2.748991 2.429650 3.052685 + 17 O 1.224583 2.531796 3.731498 4.791447 3.687311 + 18 O 1.272877 3.709631 4.470684 4.837715 3.355403 + 19 H 2.323722 4.360563 4.777488 4.730925 3.298948 + 20 O 4.070878 5.878028 5.740117 5.654779 4.633229 + 21 N 3.394870 5.139887 5.302227 4.939415 3.670304 + 22 H 7.454011 8.060134 7.880579 6.218167 5.732359 + 23 H 5.738769 5.953925 6.686976 4.769366 3.651508 + 24 H 7.392791 7.599252 7.836205 5.735169 5.134582 + 25 C 4.235938 5.466349 5.661426 4.655279 3.442810 + 26 C 6.429232 6.849535 7.082229 5.171465 4.391980 + 27 C 4.170545 5.079617 5.628556 4.297977 2.866239 + 28 C 5.497558 6.524119 6.447502 5.248116 4.394931 + 29 C 6.468641 7.139331 7.109161 5.475792 4.789574 + 30 C 5.396324 5.862673 6.385083 4.586238 3.457955 + 31 H 3.459785 4.492817 5.336554 4.268638 2.587593 + 32 H 5.888793 7.060446 6.785728 5.856295 5.130969 + 33 H 3.294450 4.746928 4.156801 5.283016 4.753846 + 34 C 5.667148 6.993143 6.157211 6.594411 6.242024 + 35 H 6.186249 7.687299 6.994974 7.170922 6.667862 + 36 H 6.484891 7.527588 6.471218 6.934432 6.840000 + 37 H 5.510374 7.044082 6.275840 7.054521 6.606917 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.266397 0.000000 + 18 O 4.737165 2.222878 0.000000 + 19 H 4.238380 3.458899 1.340714 0.000000 + 20 O 4.305115 5.266187 3.263753 2.055295 0.000000 + 21 N 4.117679 4.570222 2.495356 1.154681 1.241928 + 22 H 5.564138 8.560974 6.798916 5.571104 4.797899 + 23 H 5.777328 6.407932 5.253009 4.706922 5.625821 + 24 H 6.095664 8.284922 6.837304 5.899763 5.980762 + 25 C 4.144491 5.351459 3.441908 2.229758 2.283366 + 26 C 5.343120 7.375235 5.825763 4.839908 4.918103 + 27 C 4.554443 5.094674 3.479120 2.662124 3.524556 + 28 C 4.404971 6.650419 4.760248 3.480955 2.742090 + 29 C 5.005204 7.550345 5.800346 4.615453 4.124536 + 30 C 5.140433 6.235633 4.813390 4.038824 4.677346 + 31 H 4.815289 4.239919 2.793385 2.373044 3.827840 + 32 H 4.573707 7.091802 5.145501 3.813883 2.458968 + 33 H 3.669110 4.263530 3.362429 3.102446 2.858172 + 34 C 4.414866 6.788942 5.334870 4.437929 2.767406 + 35 H 5.099419 7.348649 5.644831 4.597181 2.640518 + 36 H 4.590057 7.578093 6.278853 5.407340 3.783403 + 37 H 4.970060 6.543665 5.213108 4.518114 3.066422 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570138 0.000000 + 23 H 4.523079 4.284233 0.000000 + 24 H 5.244510 2.470019 2.474508 0.000000 + 25 C 1.399569 3.376416 3.379414 3.846068 0.000000 + 26 C 4.162963 2.145851 2.149262 1.081644 2.764425 + 27 C 2.388172 3.867083 2.136939 3.383918 1.395890 + 28 C 2.437585 2.138371 3.873390 3.387581 1.394157 + 29 C 3.688494 1.081786 3.391612 2.145464 2.394307 + 30 C 3.656662 3.390856 1.081675 2.147060 2.397439 + 31 H 2.588515 4.949895 2.483172 4.290607 2.146087 + 32 H 2.674391 2.482895 4.954086 4.290296 2.146468 + 33 H 3.313808 7.029327 7.301462 8.011235 4.458516 + 34 C 3.864598 6.030201 7.888829 7.768907 4.639789 + 35 H 3.833133 5.594108 7.809450 7.506804 4.493778 + 36 H 4.820678 6.407405 8.580153 8.264390 5.451617 + 37 H 4.166955 6.960553 8.464735 8.582992 5.183972 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405495 0.000000 + 28 C 2.409738 2.429653 0.000000 + 29 C 1.390167 2.785313 1.386104 0.000000 + 30 C 1.392039 1.383282 2.791725 2.411244 0.000000 + 31 H 3.396122 1.083018 3.402761 3.868116 2.155498 + 32 H 3.396937 3.403435 1.080916 2.156129 3.872434 + 33 H 6.980813 5.311246 5.098082 6.357303 6.528882 + 34 C 6.815508 5.925184 4.520000 5.739702 6.893326 + 35 H 6.572586 5.863311 4.186711 5.393900 6.768861 + 36 H 7.380148 6.719802 5.166057 6.255179 7.580863 + 37 H 7.584337 6.412601 5.286562 6.582225 7.510009 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284753 0.000000 + 33 H 5.237229 4.860260 0.000000 + 34 C 6.314735 3.751994 2.726664 0.000000 + 35 H 6.352739 3.271971 3.538760 1.092520 0.000000 + 36 H 7.170298 4.352464 3.431063 1.092107 1.758528 + 37 H 6.644788 4.584694 2.389620 1.089546 1.768706 + 36 37 + 36 H 0.000000 + 37 H 1.770942 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.670255 2.217594 1.198017 + 2 6 0 0.137202 2.587813 0.577092 + 3 6 0 1.242513 1.796338 0.380831 + 4 7 0 1.292589 0.502449 0.686049 + 5 6 0 2.463694 -0.327179 0.366126 + 6 6 0 2.475254 -1.367328 1.488134 + 7 6 0 0.989259 -1.546431 1.791039 + 8 6 0 0.459513 -0.121457 1.729274 + 9 1 0 -0.600201 -0.063245 1.488322 + 10 1 0 3.355484 0.299220 0.375119 + 11 6 0 2.446165 -0.994383 -1.036582 + 12 1 0 2.976490 -2.278036 1.174651 + 13 1 0 2.988859 -0.963966 2.361823 + 14 1 0 0.794732 -2.011145 2.754662 + 15 1 0 0.517833 -2.151056 1.013302 + 16 1 0 0.628495 0.411294 2.668899 + 17 8 0 3.387778 -1.743073 -1.265564 + 18 8 0 1.509168 -0.707949 -1.849114 + 19 1 0 0.377288 -0.061392 -1.535542 + 20 8 0 -0.555364 1.747496 -1.248634 + 21 7 0 -0.590653 0.506153 -1.263017 + 22 1 0 -4.633888 0.358302 0.862201 + 23 1 0 -2.724429 -3.332336 -0.180777 + 24 1 0 -4.614000 -2.111606 0.850013 + 25 6 0 -1.694113 -0.158627 -0.715993 + 26 6 0 -3.792501 -1.563066 0.409334 + 27 6 0 -1.675441 -1.554291 -0.732763 + 28 6 0 -2.757077 0.540762 -0.146224 + 29 6 0 -3.803252 -0.172962 0.417159 + 30 6 0 -2.729831 -2.250729 -0.169997 + 31 1 0 -0.838867 -2.069358 -1.188589 + 32 1 0 -2.756200 1.621600 -0.159139 + 33 1 0 2.072525 2.172192 -0.207972 + 34 6 0 0.107414 4.021751 0.182110 + 35 1 0 -0.798452 4.232976 -0.390944 + 36 1 0 0.096454 4.675814 1.056626 + 37 1 0 0.969141 4.279881 -0.432632 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4928041 0.3364727 0.2638189 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.3881554803 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.3854564314 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.3781815147 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45894 LenP2D= 93768. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000322 -0.000470 0.000457 Ang= 0.08 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20015667. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 2577. + Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 1403 355. + Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 2577. + Iteration 1 A^-1*A deviation from orthogonality is 4.56D-15 for 2575 2253. + Error on total polarization charges = 0.04374 + SCF Done: E(RM062X) = -879.405137951 A.U. after 11 cycles + NFock= 11 Conv=0.19D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45894 LenP2D= 93768. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000004273 -0.000006398 -0.000010928 + 2 6 0.000035813 0.000016144 0.000053579 + 3 6 0.000017004 0.000004271 -0.000005277 + 4 7 -0.000007249 -0.000007929 -0.000000476 + 5 6 0.000021978 0.000007801 0.000020093 + 6 6 -0.000008720 -0.000001804 -0.000004050 + 7 6 -0.000004102 -0.000004783 -0.000000188 + 8 6 -0.000000492 -0.000006588 0.000005582 + 9 1 0.000006824 -0.000000267 0.000002729 + 10 1 -0.000002640 -0.000004516 -0.000002993 + 11 6 0.000011088 0.000037116 -0.000009603 + 12 1 -0.000003469 -0.000003684 -0.000003969 + 13 1 -0.000001895 -0.000006928 0.000000185 + 14 1 -0.000001976 -0.000002768 -0.000002023 + 15 1 -0.000002095 -0.000002993 -0.000003928 + 16 1 0.000000227 -0.000003477 -0.000000112 + 17 8 -0.000018744 -0.000017191 0.000004775 + 18 8 -0.000013119 -0.000017760 -0.000028465 + 19 1 0.000041006 -0.000012406 0.000008035 + 20 8 -0.000021008 -0.000001864 -0.000027002 + 21 7 -0.000023648 0.000003692 0.000033108 + 22 1 0.000000931 0.000003905 0.000000820 + 23 1 -0.000003130 0.000003502 -0.000004405 + 24 1 -0.000001344 0.000003683 -0.000001191 + 25 6 -0.000019424 0.000011519 -0.000031550 + 26 6 -0.000001310 0.000003630 0.000001084 + 27 6 -0.000006269 0.000000032 -0.000005198 + 28 6 -0.000000419 0.000001155 0.000006746 + 29 6 0.000001194 0.000003305 0.000001256 + 30 6 -0.000000381 0.000003167 -0.000002007 + 31 1 -0.000003427 0.000002417 -0.000003398 + 32 1 -0.000000757 0.000002231 -0.000000477 + 33 1 0.000001172 -0.000001059 0.000002070 + 34 6 -0.000000673 -0.000003080 -0.000004492 + 35 1 0.000004855 0.000000780 0.000003152 + 36 1 0.000003741 -0.000002200 0.000004555 + 37 1 0.000004731 -0.000000655 0.000003965 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000053579 RMS 0.000012253 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000238520 RMS 0.000032605 + Search for a saddle point. + Step number 67 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 + Eigenvalues --- -0.18986 0.00123 0.00201 0.00333 0.00451 + Eigenvalues --- 0.01004 0.01231 0.01465 0.01612 0.01793 + Eigenvalues --- 0.01816 0.01924 0.02070 0.02132 0.02264 + Eigenvalues --- 0.02380 0.02441 0.02673 0.02851 0.02873 + Eigenvalues --- 0.02891 0.03127 0.03545 0.03927 0.04069 + Eigenvalues --- 0.04180 0.04317 0.04500 0.04671 0.05246 + Eigenvalues --- 0.05420 0.05542 0.05605 0.05813 0.05936 + Eigenvalues --- 0.06134 0.06545 0.07116 0.07482 0.08875 + Eigenvalues --- 0.09372 0.10378 0.10584 0.10735 0.10820 + Eigenvalues --- 0.11294 0.11744 0.12050 0.12115 0.12317 + Eigenvalues --- 0.13455 0.14311 0.14658 0.14987 0.15965 + Eigenvalues --- 0.17106 0.17905 0.18470 0.18848 0.19044 + Eigenvalues --- 0.20526 0.21547 0.21683 0.22467 0.23273 + Eigenvalues --- 0.24309 0.24711 0.26793 0.27490 0.27523 + Eigenvalues --- 0.29774 0.30415 0.31593 0.32028 0.32494 + Eigenvalues --- 0.32616 0.32866 0.33074 0.33229 0.33363 + Eigenvalues --- 0.33543 0.33790 0.34135 0.34272 0.35197 + Eigenvalues --- 0.35404 0.35544 0.35577 0.35733 0.35778 + Eigenvalues --- 0.35821 0.36578 0.38708 0.41066 0.42330 + Eigenvalues --- 0.44686 0.45377 0.46551 0.50657 0.52638 + Eigenvalues --- 0.53558 0.60451 0.78575 1.18657 2.63597 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D11 R4 + 1 -0.41056 -0.33895 0.33866 0.21616 0.20927 + R2 D62 D17 A65 D4 + 1 -0.20566 0.19892 -0.17712 0.17108 0.15818 + RFO step: Lambda0=1.493613057D-07 Lambda=-1.85810593D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00042544 RMS(Int)= 0.00000014 + Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04806 -0.00000 0.00000 -0.00001 -0.00001 2.04805 + R2 2.59565 -0.00001 0.00000 0.00013 0.00013 2.59578 + R3 2.81123 -0.00000 0.00000 -0.00001 -0.00001 2.81122 + R4 2.51398 0.00001 0.00000 -0.00011 -0.00011 2.51387 + R5 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05004 + R6 2.77868 -0.00001 0.00000 0.00003 0.00003 2.77871 + R7 2.78476 0.00000 0.00000 0.00003 0.00003 2.78479 + R8 2.89131 0.00000 0.00000 -0.00003 -0.00003 2.89128 + R9 2.05949 -0.00000 0.00000 -0.00000 -0.00000 2.05949 + R10 2.93551 0.00005 0.00000 0.00012 0.00012 2.93563 + R11 2.88579 -0.00000 0.00000 -0.00000 -0.00000 2.88578 + R12 2.05181 -0.00000 0.00000 -0.00001 -0.00001 2.05180 + R13 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 + R14 2.87524 0.00000 0.00000 -0.00001 -0.00001 2.87523 + R15 2.05483 -0.00000 0.00000 -0.00000 -0.00000 2.05483 + R16 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 + R17 2.05663 -0.00001 0.00000 -0.00001 -0.00001 2.05661 + R18 2.06601 -0.00000 0.00000 -0.00001 -0.00001 2.06601 + R19 2.31413 -0.00000 0.00000 0.00003 0.00003 2.31416 + R20 2.40539 0.00005 0.00000 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6.688687 7.056680 6.461685 7.315361 + 25 C 3.218631 3.545414 3.694760 3.365510 4.300005 + 26 C 4.966767 5.718827 6.053332 5.496007 6.377469 + 27 C 4.355283 4.707511 4.580896 3.880368 4.455295 + 28 C 2.995882 3.618359 4.225428 4.134866 5.317429 + 29 C 4.017912 4.814380 5.416975 5.147807 6.269245 + 30 C 5.107246 5.673910 5.697909 4.949565 5.564507 + 31 H 4.909697 5.075555 4.662801 3.831017 4.045185 + 32 H 2.559078 3.138292 4.039152 4.285090 5.596755 + 33 H 3.082531 2.129509 1.084837 2.048293 2.594184 + 34 C 2.211758 1.487636 2.506109 3.747500 4.949702 + 35 H 2.569601 2.125793 3.270874 4.410071 5.657725 + 36 H 2.578941 2.142746 3.172017 4.357143 5.577745 + 37 H 3.098335 2.138861 2.627637 3.952796 4.908888 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527090 0.000000 + 8 C 2.381901 1.521507 0.000000 + 9 H 3.340500 2.194974 1.088313 0.000000 + 10 H 2.188903 3.318242 3.224601 4.125325 0.000000 + 11 C 2.552292 3.228193 3.515322 4.064481 2.119817 + 12 H 1.085765 2.205495 3.360573 4.218565 2.724884 + 13 H 1.090793 2.159509 2.739943 3.802020 2.382845 + 14 H 2.200626 1.087367 2.175925 2.709954 4.190283 + 15 H 2.161291 1.092106 2.152982 2.415524 3.803034 + 16 H 2.822772 2.175649 1.093283 1.768798 3.565376 + 17 O 2.924704 3.889361 4.490958 5.128594 2.620422 + 18 O 3.536633 3.771839 3.775136 4.000518 3.060822 + 19 H 3.905522 3.694295 3.266391 3.177668 3.556970 + 20 O 5.136033 4.740870 3.659303 3.281763 4.475653 + 21 N 4.525606 4.004690 3.232804 2.809522 4.277925 + 22 H 7.342239 6.009025 5.188931 4.103735 8.004650 + 23 H 5.804249 4.568917 4.909436 4.241672 7.103991 + 24 H 7.156846 5.709899 5.520720 4.551708 8.339911 + 25 C 4.868918 3.926073 3.259034 2.462961 5.186740 + 26 C 6.363126 4.977600 4.680154 3.688905 7.386946 + 27 C 4.711796 3.670812 3.560537 2.883809 5.475139 + 28 C 5.804373 4.705793 3.781999 2.772897 6.139819 + 29 C 6.480278 5.171259 4.460615 3.379391 7.174682 + 30 C 5.534216 4.263531 4.279990 3.474947 6.620767 + 31 H 4.318339 3.535522 3.741635 3.354383 5.064771 + 32 H 6.246268 5.278897 4.116395 3.193713 6.276210 + 33 H 3.945569 4.358648 3.408191 3.875235 2.344008 + 34 C 6.029474 5.862624 4.436608 4.346546 4.944268 + 35 H 6.753566 6.430909 5.003763 4.693161 5.772141 + 36 H 6.508839 6.328755 4.857810 4.809310 5.499279 + 37 H 6.152159 6.236225 4.930011 5.001362 4.711056 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.611248 0.000000 + 13 H 3.441720 1.770975 0.000000 + 14 H 4.258247 2.706970 2.462761 0.000000 + 15 H 3.042345 2.467203 3.055111 1.768789 0.000000 + 16 H 4.360012 3.870149 2.748928 2.429631 3.052692 + 17 O 1.224599 2.531043 3.731365 4.790454 3.685996 + 18 O 1.272844 3.710094 4.470943 4.838097 3.355838 + 19 H 2.324113 4.361149 4.777861 4.731124 3.299225 + 20 O 4.071170 5.878300 5.740261 5.654741 4.633294 + 21 N 3.395004 5.140207 5.302469 4.939479 3.670419 + 22 H 7.453768 8.060009 7.880490 6.217826 5.732156 + 23 H 5.738358 5.954340 6.687588 4.770129 3.652062 + 24 H 7.392393 7.599263 7.836376 5.735244 5.134616 + 25 C 4.235881 5.466686 5.661794 4.655511 3.443044 + 26 C 6.428903 6.849635 7.082465 5.171601 4.392074 + 27 C 4.170347 5.080124 5.629158 4.298591 2.866804 + 28 C 5.497467 6.524222 6.447619 5.248011 4.394899 + 29 C 6.468408 7.139334 7.109231 5.475653 4.789497 + 30 C 5.395990 5.863013 6.385580 4.586777 3.458369 + 31 H 3.459621 4.493586 5.337372 4.269530 2.588483 + 32 H 5.888816 7.060493 6.785727 5.856024 5.130844 + 33 H 3.294541 4.746943 4.156888 5.283064 4.753787 + 34 C 5.667084 6.993125 6.157257 6.594382 6.241895 + 35 H 6.186108 7.687217 6.994953 7.170772 6.667631 + 36 H 6.484860 7.527609 6.471296 6.934498 6.839959 + 37 H 5.510343 7.044084 6.275950 7.054519 6.606763 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.266064 0.000000 + 18 O 4.737257 2.222888 0.000000 + 19 H 4.238329 3.459265 1.341237 0.000000 + 20 O 4.305007 5.266645 3.263856 2.055006 0.000000 + 21 N 4.117728 4.570264 2.495585 1.154388 1.241999 + 22 H 5.564167 8.560181 6.799168 5.570839 4.797975 + 23 H 5.778127 6.406445 5.253380 4.706928 5.625903 + 24 H 6.096098 8.283614 6.837638 5.899634 5.980865 + 25 C 4.144862 5.350994 3.442209 2.229544 2.283448 + 26 C 5.343574 7.374094 5.826101 4.839772 4.918207 + 27 C 4.555113 5.093753 3.479512 2.662096 3.524647 + 28 C 4.405107 6.649949 4.760504 3.480684 2.742180 + 29 C 5.005408 7.549528 5.800627 4.615222 4.124629 + 30 C 5.141112 6.234400 4.813760 4.038771 4.677436 + 31 H 4.816062 4.238952 2.793838 2.373184 3.827930 + 32 H 4.573615 7.091637 5.145712 3.813578 2.459054 + 33 H 3.669232 4.264199 3.361823 3.102178 2.858290 + 34 C 4.414941 6.789329 5.334225 4.437157 2.766847 + 35 H 5.099402 7.348902 5.644162 4.596275 2.639846 + 36 H 4.590198 7.578510 6.278263 5.406633 3.782842 + 37 H 4.970174 6.544271 5.212290 4.517323 3.065947 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570108 0.000000 + 23 H 4.523056 4.284231 0.000000 + 24 H 5.244496 2.470026 2.474518 0.000000 + 25 C 1.399535 3.376423 3.379417 3.846094 0.000000 + 26 C 4.162951 2.145849 2.149265 1.081644 2.764451 + 27 C 2.388162 3.867079 2.136928 3.383927 1.395899 + 28 C 2.437561 2.138366 3.873381 3.387589 1.394162 + 29 C 3.688470 1.081786 3.391602 2.145466 2.394320 + 30 C 3.656642 3.390849 1.081675 2.147066 2.397448 + 31 H 2.588528 4.949892 2.483149 4.290609 2.146097 + 32 H 2.674384 2.482876 4.954076 4.290295 2.146474 + 33 H 3.313895 7.029702 7.301695 8.011564 4.458784 + 34 C 3.864232 6.030608 7.888986 7.769267 4.639769 + 35 H 3.832628 5.594457 7.809387 7.507018 4.493570 + 36 H 4.820353 6.407896 8.580521 8.264930 5.451684 + 37 H 4.166581 6.960906 8.464740 8.583238 5.183887 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405504 0.000000 + 28 C 2.409745 2.429650 0.000000 + 29 C 1.390163 2.785308 1.386107 0.000000 + 30 C 1.392042 1.383279 2.791716 2.411232 0.000000 + 31 H 3.396127 1.083019 3.402764 3.868113 2.155491 + 32 H 3.396936 3.403438 1.080915 2.156124 3.872425 + 33 H 6.981144 5.311485 5.098437 6.357666 6.529151 + 34 C 6.815807 5.925208 4.520186 5.740028 6.893490 + 35 H 6.572726 5.863119 4.186771 5.394112 6.768820 + 36 H 7.380606 6.719977 5.166287 6.255605 7.581207 + 37 H 7.584529 6.412509 5.286710 6.582480 7.510044 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284766 0.000000 + 33 H 5.237391 4.860655 0.000000 + 34 C 6.314654 3.752193 2.726702 0.000000 + 35 H 6.352431 3.272108 3.538813 1.092518 0.000000 + 36 H 7.170379 4.352615 3.431069 1.092105 1.758534 + 37 H 6.644571 4.584914 2.389638 1.089546 1.768705 + 36 37 + 36 H 0.000000 + 37 H 1.770944 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.669700 2.217768 1.198058 + 2 6 0 0.137643 2.587884 0.576934 + 3 6 0 1.242965 1.796328 0.380589 + 4 7 0 1.293017 0.502549 0.686017 + 5 6 0 2.463917 -0.327329 0.365928 + 6 6 0 2.475486 -1.367334 1.488049 + 7 6 0 0.989498 -1.546283 1.791064 + 8 6 0 0.459914 -0.121253 1.729302 + 9 1 0 -0.599797 -0.062892 1.488402 + 10 1 0 3.355798 0.298942 0.374555 + 11 6 0 2.445743 -0.994774 -1.036730 + 12 1 0 2.976603 -2.278104 1.174575 + 13 1 0 2.989192 -0.963954 2.361674 + 14 1 0 0.794986 -2.010934 2.754720 + 15 1 0 0.517961 -2.150886 1.013374 + 16 1 0 0.629035 0.411503 2.668896 + 17 8 0 3.386523 -1.744626 -1.265414 + 18 8 0 1.509196 -0.707403 -1.849397 + 19 1 0 0.376805 -0.060828 -1.535472 + 20 8 0 -0.555554 1.747835 -1.248252 + 21 7 0 -0.590922 0.506425 -1.262819 + 22 1 0 -4.633706 0.358174 0.863164 + 23 1 0 -2.724670 -3.332259 -0.181308 + 24 1 0 -4.613917 -2.111739 0.850348 + 25 6 0 -1.694345 -0.158446 -0.715915 + 26 6 0 -3.792523 -1.563113 0.409582 + 27 6 0 -1.675752 -1.554116 -0.733067 + 28 6 0 -2.757156 0.540822 -0.145701 + 29 6 0 -3.803214 -0.173015 0.417761 + 30 6 0 -2.730032 -2.250654 -0.170227 + 31 1 0 -0.839304 -2.069107 -1.189213 + 32 1 0 -2.756260 1.621664 -0.158336 + 33 1 0 2.072872 2.172068 -0.208431 + 34 6 0 0.107821 4.021742 0.181686 + 35 1 0 -0.798175 4.232865 -0.391195 + 36 1 0 0.097094 4.675979 1.056073 + 37 1 0 0.969408 4.279713 -0.433318 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4927600 0.3364818 0.2638111 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.3717176492 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.3690185503 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.3617429696 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45893 LenP2D= 93767. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000012 -0.000052 0.000045 Ang= 0.01 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20046675. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 473. + Iteration 1 A*A^-1 deviation from orthogonality is 5.40D-15 for 1271 465. + Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 473. + Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2142 119. + Error on total polarization charges = 0.04374 + SCF Done: E(RM062X) = -879.405137997 A.U. after 8 cycles + NFock= 8 Conv=0.44D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45893 LenP2D= 93767. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000000040 -0.000002888 -0.000001568 + 2 6 0.000010257 0.000004917 0.000010839 + 3 6 0.000004275 0.000000256 0.000000050 + 4 7 0.000000072 -0.000000987 -0.000000050 + 5 6 -0.000001816 0.000001067 0.000006768 + 6 6 -0.000003026 -0.000002318 -0.000003405 + 7 6 -0.000001966 -0.000003416 -0.000000334 + 8 6 -0.000002452 -0.000004540 0.000000537 + 9 1 0.000000943 -0.000001317 -0.000000447 + 10 1 -0.000001143 -0.000006244 -0.000002827 + 11 6 0.000005299 0.000010499 -0.000009359 + 12 1 -0.000002504 -0.000004007 -0.000003249 + 13 1 -0.000002053 -0.000005338 -0.000000696 + 14 1 -0.000002334 -0.000003659 -0.000002260 + 15 1 -0.000003544 -0.000001464 -0.000004271 + 16 1 0.000000049 -0.000003055 -0.000000057 + 17 8 -0.000004183 -0.000005628 0.000000660 + 18 8 -0.000004396 -0.000006228 -0.000005083 + 19 1 0.000010925 -0.000005172 0.000002709 + 20 8 -0.000001591 -0.000006897 -0.000001308 + 21 7 -0.000006619 0.000013307 0.000011675 + 22 1 0.000000754 0.000003716 0.000000518 + 23 1 -0.000003243 0.000003197 -0.000003861 + 24 1 -0.000001630 0.000003705 -0.000001697 + 25 6 -0.000004541 0.000006387 -0.000008733 + 26 6 -0.000001690 0.000003316 -0.000000765 + 27 6 -0.000001664 0.000001093 -0.000000868 + 28 6 0.000000409 0.000001786 0.000002548 + 29 6 0.000000607 0.000003402 0.000000247 + 30 6 -0.000001522 0.000003401 -0.000002789 + 31 1 -0.000002794 0.000002664 -0.000003081 + 32 1 0.000000996 0.000002822 0.000001024 + 33 1 0.000001618 -0.000001270 0.000001776 + 34 6 0.000005174 0.000000291 0.000004068 + 35 1 0.000004238 0.000000643 0.000004143 + 36 1 0.000004279 -0.000001386 0.000004893 + 37 1 0.000004776 -0.000000657 0.000004253 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000013307 RMS 0.000004221 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000025265 RMS 0.000004617 + Search for a saddle point. + Step number 68 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 12 13 14 15 + 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 50 51 52 + 53 54 55 56 57 + 58 59 60 61 62 + 63 64 65 66 67 + 68 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.17131 0.00086 0.00187 0.00329 0.00432 + Eigenvalues --- 0.00816 0.01215 0.01417 0.01599 0.01792 + Eigenvalues --- 0.01820 0.01921 0.02067 0.02120 0.02256 + Eigenvalues --- 0.02380 0.02438 0.02662 0.02738 0.02867 + Eigenvalues --- 0.02889 0.03113 0.03507 0.03926 0.04067 + Eigenvalues --- 0.04176 0.04313 0.04495 0.04659 0.05178 + Eigenvalues --- 0.05393 0.05536 0.05603 0.05751 0.05934 + Eigenvalues --- 0.06095 0.06504 0.07110 0.07475 0.08875 + Eigenvalues --- 0.09368 0.10376 0.10578 0.10728 0.10814 + Eigenvalues --- 0.11293 0.11687 0.12047 0.12082 0.12317 + Eigenvalues --- 0.13440 0.14310 0.14645 0.14984 0.15962 + Eigenvalues --- 0.17104 0.17903 0.18467 0.18847 0.19045 + Eigenvalues --- 0.20518 0.21492 0.21616 0.22438 0.23268 + Eigenvalues --- 0.24293 0.24706 0.26756 0.27488 0.27522 + Eigenvalues --- 0.29770 0.30391 0.31589 0.32025 0.32495 + Eigenvalues --- 0.32616 0.32863 0.33070 0.33217 0.33363 + Eigenvalues --- 0.33543 0.33790 0.34135 0.34271 0.35197 + Eigenvalues --- 0.35404 0.35544 0.35577 0.35733 0.35778 + Eigenvalues --- 0.35821 0.36575 0.38679 0.41065 0.42280 + Eigenvalues --- 0.44628 0.45361 0.46543 0.50657 0.52649 + Eigenvalues --- 0.53542 0.60444 0.78574 1.18503 2.64198 + Eigenvectors required to have negative eigenvalues: + R21 R23 R22 D11 R4 + 1 -0.40007 -0.33908 0.32962 0.21816 0.20900 + R2 D62 D17 A65 D1 + 1 -0.20596 0.19027 -0.17678 0.17634 -0.16597 + RFO step: Lambda0=5.423083302D-09 Lambda=-1.12708959D-08. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00017438 RMS(Int)= 0.00000001 + Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04805 -0.00000 0.00000 -0.00001 -0.00001 2.04805 + R2 2.59578 -0.00000 0.00000 0.00006 0.00006 2.59584 + R3 2.81122 0.00000 0.00000 -0.00000 -0.00000 2.81122 + R4 2.51387 0.00000 0.00000 -0.00005 -0.00005 2.51382 + R5 2.05004 0.00000 0.00000 -0.00000 -0.00000 2.05004 + R6 2.77871 -0.00000 0.00000 0.00000 0.00000 2.77871 + R7 2.78479 0.00000 0.00000 0.00002 0.00002 2.78481 + R8 2.89128 -0.00000 0.00000 0.00000 0.00000 2.89128 + R9 2.05949 -0.00000 0.00000 -0.00001 -0.00001 2.05948 + 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0.00000 0.00000 0.00000 3.13911 + D85 -0.00399 -0.00000 0.00000 -0.00001 -0.00001 -0.00400 + D86 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00143 + D87 3.14152 -0.00000 0.00000 -0.00002 -0.00002 3.14151 + D88 -3.14141 -0.00000 0.00000 -0.00001 -0.00001 -3.14143 + D89 -0.00342 -0.00000 0.00000 -0.00001 -0.00001 -0.00342 + D90 -0.00977 0.00000 0.00000 -0.00002 -0.00002 -0.00979 + D91 3.12822 0.00000 0.00000 -0.00001 -0.00001 3.12821 + Item Value Threshold Converged? + Maximum Force 0.000025 0.000450 YES + RMS Force 0.000005 0.000300 YES + Maximum Displacement 0.000667 0.001800 YES + RMS Displacement 0.000174 0.001200 YES + Predicted change in Energy=-2.923903D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0838 -DE/DX = 0.0 ! + ! R2 R(2,3) 1.3736 -DE/DX = 0.0 ! + ! R3 R(2,34) 1.4876 -DE/DX = 0.0 ! + ! R4 R(3,4) 1.3303 -DE/DX = 0.0 ! + ! R5 R(3,33) 1.0848 -DE/DX = 0.0 ! + ! R6 R(4,5) 1.4704 -DE/DX = 0.0 ! + ! R7 R(4,8) 1.4736 -DE/DX = 0.0 ! + ! R8 R(5,6) 1.53 -DE/DX = 0.0 ! + ! R9 R(5,10) 1.0898 -DE/DX = 0.0 ! + ! R10 R(5,11) 1.5535 -DE/DX = 0.0 ! + ! R11 R(6,7) 1.5271 -DE/DX = 0.0 ! + ! R12 R(6,12) 1.0858 -DE/DX = 0.0 ! + ! R13 R(6,13) 1.0908 -DE/DX = 0.0 ! + ! R14 R(7,8) 1.5215 -DE/DX = 0.0 ! + ! R15 R(7,14) 1.0874 -DE/DX = 0.0 ! + ! R16 R(7,15) 1.0921 -DE/DX = 0.0 ! + ! R17 R(8,9) 1.0883 -DE/DX = 0.0 ! + ! R18 R(8,16) 1.0933 -DE/DX = 0.0 ! + ! R19 R(11,17) 1.2246 -DE/DX = 0.0 ! + ! R20 R(11,18) 1.2728 -DE/DX = 0.0 ! + ! R21 R(18,19) 1.3412 -DE/DX = 0.0 ! + ! R22 R(19,21) 1.1544 -DE/DX = 0.0 ! + ! R23 R(20,21) 1.242 -DE/DX = 0.0 ! + ! R24 R(21,25) 1.3995 -DE/DX = 0.0 ! + ! R25 R(22,29) 1.0818 -DE/DX = 0.0 ! + ! R26 R(23,30) 1.0817 -DE/DX = 0.0 ! + ! R27 R(24,26) 1.0816 -DE/DX = 0.0 ! + ! R28 R(25,27) 1.3959 -DE/DX = 0.0 ! + ! R29 R(25,28) 1.3942 -DE/DX = 0.0 ! + ! R30 R(26,29) 1.3902 -DE/DX = 0.0 ! + ! R31 R(26,30) 1.392 -DE/DX = 0.0 ! + ! R32 R(27,30) 1.3833 -DE/DX = 0.0 ! + ! R33 R(27,31) 1.083 -DE/DX = 0.0 ! + ! R34 R(28,29) 1.3861 -DE/DX = 0.0 ! + ! R35 R(28,32) 1.0809 -DE/DX = 0.0 ! + ! R36 R(34,35) 1.0925 -DE/DX = 0.0 ! + ! R37 R(34,36) 1.0921 -DE/DX = 0.0 ! + ! R38 R(34,37) 1.0895 -DE/DX = 0.0 ! + ! A1 A(1,2,3) 118.9833 -DE/DX = 0.0 ! + ! A2 A(1,2,34) 117.807 -DE/DX = 0.0 ! + ! A3 A(3,2,34) 122.2473 -DE/DX = 0.0 ! + ! A4 A(2,3,4) 123.9105 -DE/DX = 0.0 ! + ! A5 A(2,3,33) 119.5776 -DE/DX = 0.0 ! + ! A6 A(4,3,33) 115.6409 -DE/DX = 0.0 ! + ! A7 A(3,4,5) 121.9293 -DE/DX = 0.0 ! + ! A8 A(3,4,8) 123.5705 -DE/DX = 0.0 ! + ! A9 A(5,4,8) 111.4311 -DE/DX = 0.0 ! + ! A10 A(4,5,6) 103.2971 -DE/DX = 0.0 ! + ! A11 A(4,5,10) 109.0031 -DE/DX = 0.0 ! + ! A12 A(4,5,11) 115.4498 -DE/DX = 0.0 ! + ! A13 A(6,5,10) 112.2481 -DE/DX = 0.0 ! + ! A14 A(6,5,11) 111.7311 -DE/DX = 0.0 ! + ! A15 A(10,5,11) 105.2848 -DE/DX = 0.0 ! + ! A16 A(5,6,7) 102.5813 -DE/DX = 0.0 ! + ! A17 A(5,6,12) 111.2188 -DE/DX = 0.0 ! + ! A18 A(5,6,13) 109.8517 -DE/DX = 0.0 ! + ! A19 A(7,6,12) 114.0857 -DE/DX = 0.0 ! + ! A20 A(7,6,13) 110.0405 -DE/DX = 0.0 ! + ! A21 A(12,6,13) 108.9097 -DE/DX = 0.0 ! + ! A22 A(6,7,8) 102.7613 -DE/DX = 0.0 ! + ! A23 A(6,7,14) 113.5778 -DE/DX = 0.0 ! + ! A24 A(6,7,15) 110.1038 -DE/DX = 0.0 ! + ! A25 A(8,7,14) 111.9584 -DE/DX = 0.0 ! + ! A26 A(8,7,15) 109.8353 -DE/DX = 0.0 ! + ! A27 A(14,7,15) 108.4985 -DE/DX = 0.0 ! + ! A28 A(4,8,7) 103.2046 -DE/DX = 0.0 ! + ! A29 A(4,8,9) 111.7815 -DE/DX = 0.0 ! + ! A30 A(4,8,16) 108.3434 -DE/DX = 0.0 ! + ! A31 A(7,8,9) 113.4612 -DE/DX = 0.0 ! + ! A32 A(7,8,16) 111.5721 -DE/DX = 0.0 ! + ! A33 A(9,8,16) 108.3445 -DE/DX = 0.0 ! + ! A34 A(5,11,17) 115.0058 -DE/DX = 0.0 ! + ! A35 A(5,11,18) 119.2151 -DE/DX = 0.0 ! + ! A36 A(17,11,18) 125.752 -DE/DX = 0.0 ! + ! A37 A(11,18,19) 125.4942 -DE/DX = 0.0 ! + ! A38 A(19,21,20) 118.0377 -DE/DX = 0.0 ! + ! A39 A(19,21,25) 121.3182 -DE/DX = 0.0 ! + ! A40 A(20,21,25) 119.5188 -DE/DX = 0.0 ! + ! A41 A(21,25,27) 117.3668 -DE/DX = 0.0 ! + ! A42 A(21,25,28) 121.5059 -DE/DX = 0.0 ! + ! A43 A(27,25,28) 121.1089 -DE/DX = 0.0 ! + ! A44 A(24,26,29) 119.9308 -DE/DX = 0.0 ! + ! A45 A(24,26,30) 119.9224 -DE/DX = 0.0 ! + ! A46 A(29,26,30) 120.1461 -DE/DX = 0.0 ! + ! A47 A(25,27,30) 119.2294 -DE/DX = 0.0 ! + ! A48 A(25,27,31) 119.3997 -DE/DX = 0.0 ! + ! A49 A(30,27,31) 121.3705 -DE/DX = 0.0 ! + ! A50 A(25,28,29) 118.899 -DE/DX = 0.0 ! + ! A51 A(25,28,32) 119.7438 -DE/DX = 0.0 ! + ! A52 A(29,28,32) 121.3548 -DE/DX = 0.0 ! + ! A53 A(22,29,26) 119.9559 -DE/DX = 0.0 ! + ! A54 A(22,29,28) 119.5946 -DE/DX = 0.0 ! + ! A55 A(26,29,28) 120.4492 -DE/DX = 0.0 ! + ! A56 A(23,30,26) 120.1276 -DE/DX = 0.0 ! + ! A57 A(23,30,27) 119.7068 -DE/DX = 0.0 ! + ! A58 A(26,30,27) 120.1655 -DE/DX = 0.0 ! + ! A59 A(2,34,35) 110.011 -DE/DX = 0.0 ! + ! A60 A(2,34,36) 111.4002 -DE/DX = 0.0 ! + ! A61 A(2,34,37) 111.2432 -DE/DX = 0.0 ! + ! A62 A(35,34,36) 107.2128 -DE/DX = 0.0 ! + ! A63 A(35,34,37) 108.3023 -DE/DX = 0.0 ! + ! A64 A(36,34,37) 108.5335 -DE/DX = 0.0 ! + ! A65 L(18,19,21,3,-1) 179.4434 -DE/DX = 0.0 ! + ! A66 L(18,19,21,3,-2) 179.6637 -DE/DX = 0.0 ! + ! D1 D(1,2,3,4) 13.4646 -DE/DX = 0.0 ! + ! D2 D(1,2,3,33) -177.6979 -DE/DX = 0.0 ! + ! D3 D(34,2,3,4) -178.0119 -DE/DX = 0.0 ! + ! D4 D(34,2,3,33) -9.1744 -DE/DX = 0.0 ! + ! D5 D(1,2,34,35) -60.3725 -DE/DX = 0.0 ! + ! D6 D(1,2,34,36) 58.377 -DE/DX = 0.0 ! + ! D7 D(1,2,34,37) 179.6177 -DE/DX = 0.0 ! + ! D8 D(3,2,34,35) 130.9757 -DE/DX = 0.0 ! + ! D9 D(3,2,34,36) -110.2748 -DE/DX = 0.0 ! + ! D10 D(3,2,34,37) 10.9659 -DE/DX = 0.0 ! + ! D11 D(2,3,4,5) 175.3672 -DE/DX = 0.0 ! + ! D12 D(2,3,4,8) -26.1568 -DE/DX = 0.0 ! + ! D13 D(33,3,4,5) 6.1308 -DE/DX = 0.0 ! + ! D14 D(33,3,4,8) 164.6067 -DE/DX = 0.0 ! + ! D15 D(3,4,5,6) 149.0195 -DE/DX = 0.0 ! + ! D16 D(3,4,5,10) 29.4904 -DE/DX = 0.0 ! + ! D17 D(3,4,5,11) -88.7173 -DE/DX = 0.0 ! + ! D18 D(8,4,5,6) -11.8087 -DE/DX = 0.0 ! + ! D19 D(8,4,5,10) -131.3377 -DE/DX = 0.0 ! + ! D20 D(8,4,5,11) 110.4546 -DE/DX = 0.0 ! + ! D21 D(3,4,8,7) -174.1786 -DE/DX = 0.0 ! + ! D22 D(3,4,8,9) 63.5359 -DE/DX = 0.0 ! + ! D23 D(3,4,8,16) -55.7758 -DE/DX = 0.0 ! + ! D24 D(5,4,8,7) -13.7213 -DE/DX = 0.0 ! + ! D25 D(5,4,8,9) -136.0069 -DE/DX = 0.0 ! + ! D26 D(5,4,8,16) 104.6815 -DE/DX = 0.0 ! + ! D27 D(4,5,6,7) 32.3929 -DE/DX = 0.0 ! + ! D28 D(4,5,6,12) 154.7506 -DE/DX = 0.0 ! + ! D29 D(4,5,6,13) -84.5999 -DE/DX = 0.0 ! + ! D30 D(10,5,6,7) 149.6627 -DE/DX = 0.0 ! + ! D31 D(10,5,6,12) -87.9795 -DE/DX = 0.0 ! + ! D32 D(10,5,6,13) 32.67 -DE/DX = 0.0 ! + ! D33 D(11,5,6,7) -92.3252 -DE/DX = 0.0 ! + ! D34 D(11,5,6,12) 30.0326 -DE/DX = 0.0 ! + ! D35 D(11,5,6,13) 150.6821 -DE/DX = 0.0 ! + ! D36 D(4,5,11,17) -176.0015 -DE/DX = 0.0 ! + ! D37 D(4,5,11,18) 5.7838 -DE/DX = 0.0 ! + ! D38 D(6,5,11,17) -58.3632 -DE/DX = 0.0 ! + ! D39 D(6,5,11,18) 123.4222 -DE/DX = 0.0 ! + ! D40 D(10,5,11,17) 63.7407 -DE/DX = 0.0 ! + ! D41 D(10,5,11,18) -114.474 -DE/DX = 0.0 ! + ! D42 D(5,6,7,8) -41.1131 -DE/DX = 0.0 ! + ! D43 D(5,6,7,14) -162.2558 -DE/DX = 0.0 ! + ! D44 D(5,6,7,15) 75.8479 -DE/DX = 0.0 ! + ! D45 D(12,6,7,8) -161.5088 -DE/DX = 0.0 ! + ! D46 D(12,6,7,14) 77.3485 -DE/DX = 0.0 ! + ! D47 D(12,6,7,15) -44.5478 -DE/DX = 0.0 ! + ! D48 D(13,6,7,8) 75.7447 -DE/DX = 0.0 ! + ! D49 D(13,6,7,14) -45.398 -DE/DX = 0.0 ! + ! D50 D(13,6,7,15) -167.2944 -DE/DX = 0.0 ! + ! D51 D(6,7,8,4) 33.6229 -DE/DX = 0.0 ! + ! D52 D(6,7,8,9) 154.776 -DE/DX = 0.0 ! + ! D53 D(6,7,8,16) -82.5046 -DE/DX = 0.0 ! + ! D54 D(14,7,8,4) 155.8664 -DE/DX = 0.0 ! + ! D55 D(14,7,8,9) -82.9805 -DE/DX = 0.0 ! + ! D56 D(14,7,8,16) 39.7389 -DE/DX = 0.0 ! + ! D57 D(15,7,8,4) -83.529 -DE/DX = 0.0 ! + ! D58 D(15,7,8,9) 37.624 -DE/DX = 0.0 ! + ! D59 D(15,7,8,16) 160.3435 -DE/DX = 0.0 ! + ! D60 D(5,11,18,19) -13.1491 -DE/DX = 0.0 ! + ! D61 D(17,11,18,19) 168.8447 -DE/DX = 0.0 ! + ! D62 D(11,18,21,20) 84.2795 -DE/DX = 0.0 ! + ! D63 D(11,18,21,25) -83.3709 -DE/DX = 0.0 ! + ! D64 D(19,21,25,27) -11.1683 -DE/DX = 0.0 ! + ! D65 D(19,21,25,28) 167.284 -DE/DX = 0.0 ! + ! D66 D(20,21,25,27) -178.8039 -DE/DX = 0.0 ! + ! D67 D(20,21,25,28) -0.3517 -DE/DX = 0.0 ! + ! D68 D(21,25,27,30) 178.2738 -DE/DX = 0.0 ! + ! D69 D(21,25,27,31) -1.9465 -DE/DX = 0.0 ! + ! D70 D(28,25,27,30) -0.1849 -DE/DX = 0.0 ! + ! D71 D(28,25,27,31) 179.5948 -DE/DX = 0.0 ! + ! D72 D(21,25,28,29) -177.9984 -DE/DX = 0.0 ! + ! D73 D(21,25,28,32) 2.5625 -DE/DX = 0.0 ! + ! D74 D(27,25,28,29) 0.3962 -DE/DX = 0.0 ! + ! D75 D(27,25,28,32) -179.043 -DE/DX = 0.0 ! + ! D76 D(24,26,29,22) -0.1154 -DE/DX = 0.0 ! + ! D77 D(24,26,29,28) -179.9085 -DE/DX = 0.0 ! + ! D78 D(30,26,29,22) 179.5817 -DE/DX = 0.0 ! + ! D79 D(30,26,29,28) -0.2114 -DE/DX = 0.0 ! + ! D80 D(24,26,30,23) 0.0375 -DE/DX = 0.0 ! + ! D81 D(24,26,30,27) -179.8758 -DE/DX = 0.0 ! + ! D82 D(29,26,30,23) -179.6597 -DE/DX = 0.0 ! + ! D83 D(29,26,30,27) 0.427 -DE/DX = 0.0 ! + ! D84 D(25,27,30,23) 179.8576 -DE/DX = 0.0 ! + ! D85 D(25,27,30,26) -0.2287 -DE/DX = 0.0 ! + ! D86 D(31,27,30,23) 0.0824 -DE/DX = 0.0 ! + ! D87 D(31,27,30,26) 179.9961 -DE/DX = 0.0 ! + ! D88 D(25,28,29,22) -179.9897 -DE/DX = 0.0 ! + ! D89 D(25,28,29,26) -0.1958 -DE/DX = 0.0 ! + ! D90 D(32,28,29,22) -0.5599 -DE/DX = 0.0 ! + ! D91 D(32,28,29,26) 179.234 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.291937 2.315329 1.168802 + 2 6 0 0.483278 2.591134 0.463424 + 3 6 0 1.485934 1.692526 0.191332 + 4 7 0 1.443911 0.407623 0.533260 + 5 6 0 2.496132 -0.538388 0.133192 + 6 6 0 2.517847 -1.547483 1.283042 + 7 6 0 1.057495 -1.575461 1.728677 + 8 6 0 0.659876 -0.108021 1.669497 + 9 1 0 -0.407920 0.046130 1.526403 + 10 1 0 3.439329 -0.000712 0.038186 + 11 6 0 2.281520 -1.234436 -1.238930 + 12 1 0 2.899379 -2.509454 0.954514 + 13 1 0 3.148236 -1.174513 2.091332 + 14 1 0 0.913559 -1.996025 2.721036 + 15 1 0 0.459280 -2.150417 1.018565 + 16 1 0 0.967177 0.428390 2.571216 + 17 8 0 3.121913 -2.076506 -1.529276 + 18 8 0 1.302449 -0.877950 -1.970004 + 19 1 0 0.270678 -0.118189 -1.573609 + 20 8 0 -0.456858 1.778078 -1.260697 + 21 7 0 -0.609269 0.545823 -1.230983 + 22 1 0 -4.426098 0.837848 1.265499 + 23 1 0 -2.978923 -3.042964 0.170225 + 24 1 0 -4.638440 -1.622126 1.332319 + 25 6 0 -1.712541 0.003391 -0.562212 + 26 6 0 -3.815362 -1.165715 0.799229 + 27 6 0 -1.826134 -1.387612 -0.535005 + 28 6 0 -2.645905 0.815044 0.081014 + 29 6 0 -3.695319 0.218770 0.762541 + 30 6 0 -2.882138 -1.965898 0.146099 + 31 1 0 -1.088967 -1.991403 -1.049741 + 32 1 0 -2.545260 1.890180 0.032730 + 33 1 0 2.287108 1.972529 -0.484382 + 34 6 0 0.549838 4.011328 0.025615 + 35 1 0 -0.383129 4.294755 -0.467170 + 36 1 0 0.684012 4.684345 0.875167 + 37 1 0 1.368918 4.170473 -0.675021 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083782 0.000000 + 3 C 2.122299 1.373626 0.000000 + 4 N 2.656392 2.386506 1.330284 0.000000 + 5 C 4.121833 3.735577 2.449665 1.470429 0.000000 + 6 C 4.777996 4.683950 3.571321 2.353285 1.530000 + 7 C 4.156040 4.392164 3.636858 2.347545 2.385534 + 8 C 2.651276 2.961627 2.471703 1.473647 2.432547 + 9 H 2.300129 2.898482 2.842484 2.132203 3.273563 + 10 H 4.534830 3.954331 2.589645 2.096075 1.089836 + 11 C 5.002068 4.557046 3.353464 2.557070 1.553468 + 12 H 5.788691 5.665219 4.498546 3.287124 2.173081 + 13 H 4.986466 4.892053 3.820100 2.799191 2.159678 + 14 H 4.738188 5.130690 4.509149 3.293199 3.365439 + 15 H 4.530980 4.773998 4.062825 2.783629 2.744319 + 16 H 2.666959 3.058497 2.744267 2.093077 3.035840 + 17 O 6.182411 5.720149 4.454495 3.638770 2.349726 + 18 O 4.753019 4.315918 3.363389 2.817630 2.442052 + 19 H 3.709361 3.396341 2.805451 2.468167 2.835909 + 20 O 2.493653 2.125443 2.426963 2.951161 4.003634 + 21 N 2.998469 2.871928 2.779889 2.710572 3.560899 + 22 H 4.391308 5.274401 6.069302 5.931127 7.147965 + 23 H 6.076870 6.619354 6.508476 5.621370 6.020839 + 24 H 5.867059 6.688687 7.056680 6.461685 7.315361 + 25 C 3.218631 3.545414 3.694760 3.365510 4.300005 + 26 C 4.966767 5.718827 6.053332 5.496007 6.377469 + 27 C 4.355283 4.707511 4.580896 3.880368 4.455295 + 28 C 2.995882 3.618359 4.225428 4.134866 5.317429 + 29 C 4.017912 4.814380 5.416975 5.147807 6.269245 + 30 C 5.107246 5.673910 5.697909 4.949565 5.564507 + 31 H 4.909697 5.075555 4.662801 3.831017 4.045185 + 32 H 2.559078 3.138292 4.039152 4.285090 5.596755 + 33 H 3.082531 2.129509 1.084837 2.048293 2.594184 + 34 C 2.211758 1.487636 2.506109 3.747500 4.949702 + 35 H 2.569601 2.125793 3.270874 4.410071 5.657725 + 36 H 2.578941 2.142746 3.172017 4.357143 5.577745 + 37 H 3.098335 2.138861 2.627637 3.952796 4.908888 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527090 0.000000 + 8 C 2.381901 1.521507 0.000000 + 9 H 3.340500 2.194974 1.088313 0.000000 + 10 H 2.188903 3.318242 3.224601 4.125325 0.000000 + 11 C 2.552292 3.228193 3.515322 4.064481 2.119817 + 12 H 1.085765 2.205495 3.360573 4.218565 2.724884 + 13 H 1.090793 2.159509 2.739943 3.802020 2.382845 + 14 H 2.200626 1.087367 2.175925 2.709954 4.190283 + 15 H 2.161291 1.092106 2.152982 2.415524 3.803034 + 16 H 2.822772 2.175649 1.093283 1.768798 3.565376 + 17 O 2.924704 3.889361 4.490958 5.128594 2.620422 + 18 O 3.536633 3.771839 3.775136 4.000518 3.060822 + 19 H 3.905522 3.694295 3.266391 3.177668 3.556970 + 20 O 5.136033 4.740870 3.659303 3.281763 4.475653 + 21 N 4.525606 4.004690 3.232804 2.809522 4.277925 + 22 H 7.342239 6.009025 5.188931 4.103735 8.004650 + 23 H 5.804249 4.568917 4.909436 4.241672 7.103991 + 24 H 7.156846 5.709899 5.520720 4.551708 8.339911 + 25 C 4.868918 3.926073 3.259034 2.462961 5.186740 + 26 C 6.363126 4.977600 4.680154 3.688905 7.386946 + 27 C 4.711796 3.670812 3.560537 2.883809 5.475139 + 28 C 5.804373 4.705793 3.781999 2.772897 6.139819 + 29 C 6.480278 5.171259 4.460615 3.379391 7.174682 + 30 C 5.534216 4.263531 4.279990 3.474947 6.620767 + 31 H 4.318339 3.535522 3.741635 3.354383 5.064771 + 32 H 6.246268 5.278897 4.116395 3.193713 6.276210 + 33 H 3.945569 4.358648 3.408191 3.875235 2.344008 + 34 C 6.029474 5.862624 4.436608 4.346546 4.944268 + 35 H 6.753566 6.430909 5.003763 4.693161 5.772141 + 36 H 6.508839 6.328755 4.857810 4.809310 5.499279 + 37 H 6.152159 6.236225 4.930011 5.001362 4.711056 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.611248 0.000000 + 13 H 3.441720 1.770975 0.000000 + 14 H 4.258247 2.706970 2.462761 0.000000 + 15 H 3.042345 2.467203 3.055111 1.768789 0.000000 + 16 H 4.360012 3.870149 2.748928 2.429631 3.052692 + 17 O 1.224599 2.531043 3.731365 4.790454 3.685996 + 18 O 1.272844 3.710094 4.470943 4.838097 3.355838 + 19 H 2.324113 4.361149 4.777861 4.731124 3.299225 + 20 O 4.071170 5.878300 5.740261 5.654741 4.633294 + 21 N 3.395004 5.140207 5.302469 4.939479 3.670419 + 22 H 7.453768 8.060009 7.880490 6.217826 5.732156 + 23 H 5.738358 5.954340 6.687588 4.770129 3.652062 + 24 H 7.392393 7.599263 7.836376 5.735244 5.134616 + 25 C 4.235881 5.466686 5.661794 4.655511 3.443044 + 26 C 6.428903 6.849635 7.082465 5.171601 4.392074 + 27 C 4.170347 5.080124 5.629158 4.298591 2.866804 + 28 C 5.497467 6.524222 6.447619 5.248011 4.394899 + 29 C 6.468408 7.139334 7.109231 5.475653 4.789497 + 30 C 5.395990 5.863013 6.385580 4.586777 3.458369 + 31 H 3.459621 4.493586 5.337372 4.269530 2.588483 + 32 H 5.888816 7.060493 6.785727 5.856024 5.130844 + 33 H 3.294541 4.746943 4.156888 5.283064 4.753787 + 34 C 5.667084 6.993125 6.157257 6.594382 6.241895 + 35 H 6.186108 7.687217 6.994953 7.170772 6.667631 + 36 H 6.484860 7.527609 6.471296 6.934498 6.839959 + 37 H 5.510343 7.044084 6.275950 7.054519 6.606763 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.266064 0.000000 + 18 O 4.737257 2.222888 0.000000 + 19 H 4.238329 3.459265 1.341237 0.000000 + 20 O 4.305007 5.266645 3.263856 2.055006 0.000000 + 21 N 4.117728 4.570264 2.495585 1.154388 1.241999 + 22 H 5.564167 8.560181 6.799168 5.570839 4.797975 + 23 H 5.778127 6.406445 5.253380 4.706928 5.625903 + 24 H 6.096098 8.283614 6.837638 5.899634 5.980865 + 25 C 4.144862 5.350994 3.442209 2.229544 2.283448 + 26 C 5.343574 7.374094 5.826101 4.839772 4.918207 + 27 C 4.555113 5.093753 3.479512 2.662096 3.524647 + 28 C 4.405107 6.649949 4.760504 3.480684 2.742180 + 29 C 5.005408 7.549528 5.800627 4.615222 4.124629 + 30 C 5.141112 6.234400 4.813760 4.038771 4.677436 + 31 H 4.816062 4.238952 2.793838 2.373184 3.827930 + 32 H 4.573615 7.091637 5.145712 3.813578 2.459054 + 33 H 3.669232 4.264199 3.361823 3.102178 2.858290 + 34 C 4.414941 6.789329 5.334225 4.437157 2.766847 + 35 H 5.099402 7.348902 5.644162 4.596275 2.639846 + 36 H 4.590198 7.578510 6.278263 5.406633 3.782842 + 37 H 4.970174 6.544271 5.212290 4.517323 3.065947 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570108 0.000000 + 23 H 4.523056 4.284231 0.000000 + 24 H 5.244496 2.470026 2.474518 0.000000 + 25 C 1.399535 3.376423 3.379417 3.846094 0.000000 + 26 C 4.162951 2.145849 2.149265 1.081644 2.764451 + 27 C 2.388162 3.867079 2.136928 3.383927 1.395899 + 28 C 2.437561 2.138366 3.873381 3.387589 1.394162 + 29 C 3.688470 1.081786 3.391602 2.145466 2.394320 + 30 C 3.656642 3.390849 1.081675 2.147066 2.397448 + 31 H 2.588528 4.949892 2.483149 4.290609 2.146097 + 32 H 2.674384 2.482876 4.954076 4.290295 2.146474 + 33 H 3.313895 7.029702 7.301695 8.011564 4.458784 + 34 C 3.864232 6.030608 7.888986 7.769267 4.639769 + 35 H 3.832628 5.594457 7.809387 7.507018 4.493570 + 36 H 4.820353 6.407896 8.580521 8.264930 5.451684 + 37 H 4.166581 6.960906 8.464740 8.583238 5.183887 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405504 0.000000 + 28 C 2.409745 2.429650 0.000000 + 29 C 1.390163 2.785308 1.386107 0.000000 + 30 C 1.392042 1.383279 2.791716 2.411232 0.000000 + 31 H 3.396127 1.083019 3.402764 3.868113 2.155491 + 32 H 3.396936 3.403438 1.080915 2.156124 3.872425 + 33 H 6.981144 5.311485 5.098437 6.357666 6.529151 + 34 C 6.815807 5.925208 4.520186 5.740028 6.893490 + 35 H 6.572726 5.863119 4.186771 5.394112 6.768820 + 36 H 7.380606 6.719977 5.166287 6.255605 7.581207 + 37 H 7.584529 6.412509 5.286710 6.582480 7.510044 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284766 0.000000 + 33 H 5.237391 4.860655 0.000000 + 34 C 6.314654 3.752193 2.726702 0.000000 + 35 H 6.352431 3.272108 3.538813 1.092518 0.000000 + 36 H 7.170379 4.352615 3.431069 1.092105 1.758534 + 37 H 6.644571 4.584914 2.389638 1.089546 1.768705 + 36 37 + 36 H 0.000000 + 37 H 1.770944 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.669700 2.217768 1.198058 + 2 6 0 0.137643 2.587884 0.576934 + 3 6 0 1.242965 1.796328 0.380589 + 4 7 0 1.293017 0.502549 0.686017 + 5 6 0 2.463917 -0.327329 0.365928 + 6 6 0 2.475486 -1.367334 1.488049 + 7 6 0 0.989498 -1.546283 1.791064 + 8 6 0 0.459914 -0.121253 1.729302 + 9 1 0 -0.599797 -0.062892 1.488402 + 10 1 0 3.355798 0.298942 0.374555 + 11 6 0 2.445743 -0.994774 -1.036730 + 12 1 0 2.976603 -2.278104 1.174575 + 13 1 0 2.989192 -0.963954 2.361674 + 14 1 0 0.794986 -2.010934 2.754720 + 15 1 0 0.517961 -2.150886 1.013374 + 16 1 0 0.629035 0.411503 2.668896 + 17 8 0 3.386523 -1.744626 -1.265414 + 18 8 0 1.509196 -0.707403 -1.849397 + 19 1 0 0.376805 -0.060828 -1.535472 + 20 8 0 -0.555554 1.747835 -1.248252 + 21 7 0 -0.590922 0.506425 -1.262819 + 22 1 0 -4.633706 0.358174 0.863164 + 23 1 0 -2.724670 -3.332259 -0.181308 + 24 1 0 -4.613917 -2.111739 0.850348 + 25 6 0 -1.694345 -0.158446 -0.715915 + 26 6 0 -3.792523 -1.563113 0.409582 + 27 6 0 -1.675752 -1.554116 -0.733067 + 28 6 0 -2.757156 0.540822 -0.145701 + 29 6 0 -3.803214 -0.173015 0.417761 + 30 6 0 -2.730032 -2.250654 -0.170227 + 31 1 0 -0.839304 -2.069107 -1.189213 + 32 1 0 -2.756260 1.621664 -0.158336 + 33 1 0 2.072872 2.172068 -0.208431 + 34 6 0 0.107821 4.021742 0.181686 + 35 1 0 -0.798175 4.232865 -0.391195 + 36 1 0 0.097094 4.675979 1.056073 + 37 1 0 0.969408 4.279713 -0.433318 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4927600 0.3364818 0.2638111 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.69495 -19.58777 -19.56942 -14.85285 -14.80774 + Alpha occ. eigenvalues -- -10.63411 -10.59216 -10.58915 -10.57974 -10.57711 + Alpha occ. eigenvalues -- -10.56482 -10.55609 -10.55552 -10.55324 -10.55247 + Alpha occ. eigenvalues -- -10.55137 -10.53874 -10.53634 -10.53274 -1.27227 + Alpha occ. eigenvalues -- -1.17016 -1.09575 -1.07584 -0.99291 -0.93286 + Alpha occ. eigenvalues -- -0.91766 -0.87461 -0.85966 -0.84912 -0.80963 + Alpha occ. eigenvalues -- -0.78107 -0.71925 -0.71133 -0.69454 -0.68927 + Alpha occ. eigenvalues -- -0.64930 -0.64547 -0.62496 -0.61613 -0.59948 + Alpha occ. eigenvalues -- -0.57045 -0.56502 -0.55499 -0.53357 -0.52956 + Alpha occ. eigenvalues -- -0.52012 -0.51056 -0.50799 -0.50150 -0.49172 + Alpha occ. eigenvalues -- -0.48467 -0.48053 -0.47578 -0.46008 -0.45297 + Alpha occ. eigenvalues -- -0.44920 -0.43403 -0.43183 -0.41791 -0.41400 + Alpha occ. eigenvalues -- -0.41173 -0.40475 -0.38685 -0.37825 -0.33886 + Alpha occ. eigenvalues -- -0.33477 -0.32419 -0.32182 -0.31308 -0.25243 + Alpha virt. eigenvalues -- -0.07220 0.00825 0.03466 0.05100 0.07003 + Alpha virt. eigenvalues -- 0.08059 0.08750 0.09006 0.09379 0.10877 + Alpha virt. eigenvalues -- 0.11188 0.11831 0.12371 0.13563 0.13762 + Alpha virt. eigenvalues -- 0.13981 0.14627 0.14863 0.15362 0.16277 + Alpha virt. eigenvalues -- 0.17054 0.17455 0.18134 0.18826 0.19327 + Alpha virt. eigenvalues -- 0.19754 0.20211 0.20649 0.21099 0.21556 + Alpha virt. eigenvalues -- 0.21900 0.22380 0.23345 0.24178 0.24325 + Alpha virt. eigenvalues -- 0.24999 0.25582 0.25927 0.26496 0.27200 + Alpha virt. eigenvalues -- 0.27397 0.27836 0.28247 0.28721 0.29813 + Alpha virt. eigenvalues -- 0.30697 0.31002 0.32111 0.32235 0.32895 + Alpha virt. eigenvalues -- 0.33488 0.33898 0.34264 0.34865 0.35481 + Alpha virt. eigenvalues -- 0.35717 0.36344 0.37434 0.38103 0.38527 + Alpha virt. eigenvalues -- 0.39617 0.40113 0.40575 0.41028 0.41644 + Alpha virt. eigenvalues -- 0.41905 0.42262 0.42765 0.43184 0.43539 + Alpha virt. eigenvalues -- 0.43829 0.44309 0.44980 0.45464 0.45684 + Alpha virt. eigenvalues -- 0.46079 0.46380 0.46884 0.47076 0.47818 + Alpha virt. eigenvalues -- 0.48265 0.48525 0.48922 0.49352 0.49822 + Alpha virt. eigenvalues -- 0.50330 0.50799 0.51130 0.51549 0.52047 + Alpha virt. eigenvalues -- 0.52523 0.52815 0.53542 0.53941 0.54072 + Alpha virt. eigenvalues -- 0.54714 0.55753 0.56153 0.56382 0.57140 + Alpha virt. eigenvalues -- 0.57609 0.58249 0.58763 0.59224 0.60447 + Alpha virt. eigenvalues -- 0.61230 0.62315 0.62991 0.63951 0.64460 + Alpha virt. eigenvalues -- 0.65023 0.65437 0.66688 0.67519 0.68349 + Alpha virt. eigenvalues -- 0.68646 0.69641 0.70217 0.70815 0.71590 + Alpha virt. eigenvalues -- 0.72303 0.72701 0.73352 0.73754 0.74450 + Alpha virt. eigenvalues -- 0.75010 0.75351 0.76403 0.77328 0.77749 + Alpha virt. eigenvalues -- 0.78290 0.78749 0.79495 0.80604 0.81392 + Alpha virt. eigenvalues -- 0.82386 0.83645 0.84477 0.84952 0.85393 + Alpha virt. eigenvalues -- 0.86119 0.86417 0.87311 0.87743 0.88708 + Alpha virt. eigenvalues -- 0.89558 0.90814 0.91274 0.91886 0.92491 + Alpha virt. eigenvalues -- 0.93396 0.93640 0.94783 0.95388 0.96348 + Alpha virt. eigenvalues -- 0.96922 0.97031 0.97481 0.98722 0.99851 + Alpha virt. eigenvalues -- 1.00760 1.01381 1.01978 1.02429 1.03590 + Alpha virt. eigenvalues -- 1.04164 1.04652 1.04968 1.05613 1.06251 + Alpha virt. eigenvalues -- 1.06753 1.07314 1.08536 1.09303 1.10349 + Alpha virt. eigenvalues -- 1.10608 1.11169 1.11744 1.11939 1.12824 + Alpha virt. eigenvalues -- 1.12976 1.14103 1.14282 1.15307 1.15689 + Alpha virt. eigenvalues -- 1.16503 1.16650 1.17237 1.17936 1.19020 + Alpha virt. eigenvalues -- 1.19389 1.20589 1.20878 1.21265 1.22455 + Alpha virt. eigenvalues -- 1.23066 1.23283 1.24152 1.24534 1.25257 + Alpha virt. eigenvalues -- 1.26234 1.26942 1.27387 1.28099 1.28222 + Alpha virt. eigenvalues -- 1.29927 1.31082 1.31212 1.32249 1.33241 + Alpha virt. eigenvalues -- 1.33944 1.34725 1.35189 1.36108 1.36250 + Alpha virt. eigenvalues -- 1.36772 1.37835 1.38319 1.38508 1.38726 + Alpha virt. eigenvalues -- 1.39976 1.40597 1.41014 1.42636 1.42857 + Alpha virt. eigenvalues -- 1.44416 1.44677 1.45537 1.46505 1.47368 + Alpha virt. eigenvalues -- 1.47754 1.49481 1.49673 1.49863 1.50455 + Alpha virt. eigenvalues -- 1.51176 1.51436 1.52023 1.52658 1.53934 + Alpha virt. eigenvalues -- 1.54379 1.55122 1.55531 1.55946 1.56492 + Alpha virt. eigenvalues -- 1.57928 1.58085 1.59084 1.59535 1.60310 + Alpha virt. eigenvalues -- 1.61092 1.61484 1.61850 1.62724 1.63641 + Alpha virt. eigenvalues -- 1.64280 1.64732 1.65675 1.66417 1.66775 + Alpha virt. eigenvalues -- 1.67218 1.68724 1.69275 1.70661 1.71572 + Alpha virt. eigenvalues -- 1.71641 1.72166 1.72243 1.75620 1.75626 + Alpha virt. eigenvalues -- 1.76772 1.77915 1.78407 1.79380 1.79901 + Alpha virt. eigenvalues -- 1.81225 1.81815 1.84146 1.84493 1.85861 + Alpha virt. eigenvalues -- 1.86356 1.87347 1.88042 1.90941 1.91993 + Alpha virt. eigenvalues -- 1.92478 1.93064 1.93446 1.94894 1.96004 + Alpha virt. eigenvalues -- 1.96735 1.97749 1.99700 2.00363 2.00759 + Alpha virt. eigenvalues -- 2.01808 2.03464 2.04426 2.05343 2.05534 + Alpha virt. eigenvalues -- 2.08399 2.09096 2.11809 2.12258 2.12814 + Alpha virt. eigenvalues -- 2.13653 2.14942 2.16595 2.17576 2.18564 + Alpha virt. eigenvalues -- 2.20686 2.20961 2.21424 2.23783 2.26565 + Alpha virt. eigenvalues -- 2.27270 2.28171 2.28653 2.30069 2.30528 + Alpha virt. eigenvalues -- 2.32078 2.33018 2.34918 2.36167 2.37011 + Alpha virt. eigenvalues -- 2.37973 2.40286 2.40606 2.41668 2.43054 + Alpha virt. eigenvalues -- 2.43406 2.44158 2.45062 2.45726 2.46997 + Alpha virt. eigenvalues -- 2.49503 2.51501 2.52576 2.54171 2.56388 + Alpha virt. eigenvalues -- 2.57521 2.58643 2.58756 2.60788 2.60999 + Alpha virt. eigenvalues -- 2.61719 2.63205 2.64199 2.64437 2.65741 + Alpha virt. eigenvalues -- 2.66969 2.68122 2.69601 2.70199 2.71311 + Alpha virt. eigenvalues -- 2.71855 2.72273 2.72979 2.73683 2.74238 + Alpha virt. eigenvalues -- 2.75068 2.75383 2.75495 2.77075 2.77287 + Alpha virt. eigenvalues -- 2.77930 2.78880 2.79841 2.80650 2.80828 + Alpha virt. eigenvalues -- 2.82100 2.82594 2.82785 2.84484 2.85152 + Alpha virt. eigenvalues -- 2.85429 2.86165 2.86937 2.88073 2.88443 + Alpha virt. eigenvalues -- 2.88943 2.90039 2.90876 2.92404 2.93154 + Alpha virt. eigenvalues -- 2.93785 2.94746 2.95279 2.95658 2.96264 + Alpha virt. eigenvalues -- 2.96760 2.96862 2.98943 2.99592 2.99957 + Alpha virt. eigenvalues -- 3.01257 3.01666 3.02612 3.02989 3.04429 + Alpha virt. eigenvalues -- 3.04507 3.04912 3.05137 3.06062 3.06576 + Alpha virt. eigenvalues -- 3.07945 3.08039 3.08373 3.08832 3.09582 + Alpha virt. eigenvalues -- 3.10582 3.11334 3.12226 3.12562 3.12976 + Alpha virt. eigenvalues -- 3.13432 3.14547 3.15168 3.15558 3.15915 + Alpha virt. eigenvalues -- 3.16602 3.16822 3.17614 3.18096 3.18708 + Alpha virt. eigenvalues -- 3.19025 3.20045 3.20710 3.21354 3.22266 + Alpha virt. eigenvalues -- 3.22876 3.23697 3.23973 3.25174 3.25569 + Alpha virt. eigenvalues -- 3.25831 3.26365 3.27465 3.27842 3.29355 + Alpha virt. eigenvalues -- 3.29633 3.30337 3.30776 3.31167 3.31371 + Alpha virt. eigenvalues -- 3.31767 3.32154 3.33755 3.34938 3.35301 + Alpha virt. eigenvalues -- 3.35556 3.35878 3.36759 3.36994 3.37727 + Alpha virt. eigenvalues -- 3.38144 3.38632 3.39744 3.40469 3.41397 + Alpha virt. eigenvalues -- 3.42419 3.43059 3.43698 3.44045 3.44293 + Alpha virt. eigenvalues -- 3.45135 3.45853 3.46479 3.46861 3.47700 + Alpha virt. eigenvalues -- 3.48848 3.49131 3.51019 3.52086 3.52809 + Alpha virt. eigenvalues -- 3.53210 3.53467 3.54103 3.54479 3.55165 + Alpha virt. eigenvalues -- 3.56284 3.57033 3.58168 3.58685 3.59528 + Alpha virt. eigenvalues -- 3.60497 3.60874 3.61915 3.63035 3.63994 + Alpha virt. eigenvalues -- 3.64215 3.65043 3.65758 3.65800 3.67035 + Alpha virt. eigenvalues -- 3.67722 3.68503 3.69567 3.71226 3.71925 + Alpha virt. eigenvalues -- 3.72440 3.73210 3.73492 3.73951 3.74106 + Alpha virt. eigenvalues -- 3.75285 3.76027 3.77099 3.77442 3.78279 + Alpha virt. eigenvalues -- 3.78696 3.79812 3.80494 3.80941 3.81802 + Alpha virt. eigenvalues -- 3.82025 3.82411 3.83757 3.84546 3.85533 + Alpha virt. eigenvalues -- 3.86110 3.86610 3.86866 3.87629 3.88793 + Alpha virt. eigenvalues -- 3.89364 3.90208 3.90839 3.91498 3.92531 + Alpha virt. eigenvalues -- 3.92917 3.94223 3.94727 3.95494 3.95859 + Alpha virt. eigenvalues -- 3.96970 3.97579 3.99016 4.00074 4.00602 + Alpha virt. eigenvalues -- 4.01047 4.02054 4.02635 4.04689 4.05286 + Alpha virt. eigenvalues -- 4.06138 4.06579 4.06860 4.07594 4.07746 + Alpha virt. eigenvalues -- 4.08615 4.08808 4.09330 4.10306 4.10663 + Alpha virt. eigenvalues -- 4.11427 4.11848 4.13786 4.14226 4.15533 + Alpha virt. eigenvalues -- 4.16198 4.16333 4.16916 4.17485 4.18130 + Alpha virt. eigenvalues -- 4.19467 4.20154 4.20521 4.20911 4.21405 + Alpha virt. eigenvalues -- 4.21904 4.22766 4.23586 4.24294 4.24844 + Alpha virt. eigenvalues -- 4.25102 4.25930 4.26971 4.28149 4.28666 + Alpha virt. eigenvalues -- 4.29705 4.30283 4.31999 4.33099 4.33305 + Alpha virt. eigenvalues -- 4.34102 4.35155 4.35859 4.37085 4.38239 + Alpha virt. eigenvalues -- 4.38270 4.39647 4.41747 4.43701 4.44412 + Alpha virt. eigenvalues -- 4.45302 4.45891 4.46613 4.48201 4.48968 + Alpha virt. eigenvalues -- 4.49627 4.52185 4.53628 4.55792 4.56946 + Alpha virt. eigenvalues -- 4.58125 4.59088 4.59925 4.60967 4.61598 + Alpha virt. eigenvalues -- 4.62968 4.63846 4.64461 4.65263 4.65753 + Alpha virt. eigenvalues -- 4.66783 4.68000 4.68891 4.70014 4.70267 + Alpha virt. eigenvalues -- 4.71700 4.72165 4.72730 4.73268 4.73994 + Alpha virt. eigenvalues -- 4.74899 4.76970 4.78453 4.78989 4.79622 + Alpha virt. eigenvalues -- 4.80344 4.82681 4.82942 4.84229 4.86328 + 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C -0.000007 -0.000982 -0.004218 4.883864 0.408968 0.425807 + 35 H -0.000002 0.000800 0.000273 0.408968 0.564613 -0.029791 + 36 H 0.000000 -0.000007 -0.000027 0.425807 -0.029791 0.538078 + 37 H 0.000000 -0.000002 0.001737 0.429518 -0.027104 -0.021634 + 37 + 1 H 0.004706 + 2 C -0.042722 + 3 C -0.007547 + 4 N 0.000247 + 5 C 0.000063 + 6 C -0.000005 + 7 C -0.000004 + 8 C 0.000020 + 9 H -0.000025 + 10 H 0.000021 + 11 C -0.000023 + 12 H -0.000000 + 13 H 0.000000 + 14 H -0.000000 + 15 H 0.000000 + 16 H -0.000002 + 17 O 0.000000 + 18 O -0.000023 + 19 H -0.000005 + 20 O -0.000932 + 21 N -0.000403 + 22 H 0.000000 + 23 H 0.000000 + 24 H -0.000000 + 25 C 0.000175 + 26 C -0.000000 + 27 C 0.000007 + 28 C -0.000089 + 29 C -0.000001 + 30 C -0.000000 + 31 H 0.000000 + 32 H -0.000002 + 33 H 0.001737 + 34 C 0.429518 + 35 H -0.027104 + 36 H -0.021634 + 37 H 0.547686 + Mulliken charges: + 1 + 1 H 0.175701 + 2 C -0.144765 + 3 C 0.030835 + 4 N -0.070266 + 5 C -0.117286 + 6 C -0.221504 + 7 C -0.249908 + 8 C -0.214333 + 9 H 0.147041 + 10 H 0.149893 + 11 C 0.332983 + 12 H 0.140120 + 13 H 0.133436 + 14 H 0.139075 + 15 H 0.137910 + 16 H 0.186095 + 17 O -0.456788 + 18 O -0.467992 + 19 H 0.256080 + 20 O -0.296048 + 21 N 0.080447 + 22 H 0.165708 + 23 H 0.169629 + 24 H 0.164439 + 25 C 0.083831 + 26 C -0.155855 + 27 C -0.216520 + 28 C -0.163278 + 29 C -0.129402 + 30 C -0.134596 + 31 H 0.176300 + 32 H 0.181256 + 33 H 0.156599 + 34 C -0.348718 + 35 H 0.123863 + 36 H 0.139677 + 37 H 0.116340 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 C 0.030936 + 3 C 0.187434 + 4 N -0.070266 + 5 C 0.032607 + 6 C 0.052052 + 7 C 0.027076 + 8 C 0.118803 + 11 C 0.332983 + 17 O -0.456788 + 18 O -0.467992 + 20 O -0.296048 + 21 N 0.336528 + 25 C 0.083831 + 26 C 0.008585 + 27 C -0.040220 + 28 C 0.017978 + 29 C 0.036307 + 30 C 0.035033 + 34 C 0.031161 + Electronic spatial extent (au): = 4640.9510 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -6.5334 Y= 4.0809 Z= 8.2322 Tot= 11.2742 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -119.6134 YY= -105.6074 ZZ= -121.3109 + XY= 17.7972 XZ= 11.6047 YZ= -6.0582 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.1028 YY= 9.9032 ZZ= -5.8003 + XY= 17.7972 XZ= 11.6047 YZ= -6.0582 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -93.8854 YYY= 24.5193 ZZZ= 23.5885 XYY= -30.3951 + XXY= 48.2105 XXZ= 59.6021 XZZ= -9.3206 YZZ= 9.5438 + YYZ= 15.6511 XYZ= -26.1172 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3295.1871 YYYY= -1943.8472 ZZZZ= -929.1354 XXXY= 202.2469 + XXXZ= 29.1845 YYYX= 76.7513 YYYZ= -10.0055 ZZZX= 44.2282 + ZZZY= -31.8185 XXYY= -906.4919 XXZZ= -763.8028 YYZZ= -524.5029 + XXYZ= -99.3138 YYXZ= 21.9708 ZZXY= 17.9200 + N-N= 1.533361742970D+03 E-N=-5.116383073806D+03 KE= 8.751826469578D+02 + 1\1\GINC-SSKY0950\FTS\RM062X\def2TZVPP\C14H18N2O3\JVALEGRE@COLOSTATE.E + DU\25-Jul-2018\0\\# opt=(calcfc,ts,recalc=2,noeigentest,maxcycles=200, + maxstep=10) freq=noraman scrf=(solvent=Chloroform,smd) def2tzvpp empir + icaldispersion=gd3 m062x\\Title Card Required\\0,1\H,-0.2919366486,2.3 + 153286763,1.1688018017\C,0.4832779927,2.5911335019,0.4634241355\C,1.48 + 59340128,1.6925262315,0.191331788\N,1.4439110544,0.4076234978,0.533259 + 8029\C,2.4961319723,-0.5383876494,0.1331920776\C,2.5178472291,-1.54748 + 25608,1.2830421699\C,1.05749458,-1.5754613594,1.728677254\C,0.65987597 + 56,-0.1080209906,1.6694967108\H,-0.4079196731,0.046130155,1.526403256\ + H,3.4393293864,-0.0007120235,0.0381861373\C,2.2815200587,-1.2344364845 + ,-1.2389304839\H,2.8993785974,-2.5094541641,0.9545140677\H,3.148236238 + 6,-1.1745131867,2.0913318905\H,0.9135593526,-1.9960249473,2.7210357883 + \H,0.4592798227,-2.1504168892,1.0185646346\H,0.9671765769,0.4283897523 + ,2.5712158867\O,3.121912927,-2.0765063641,-1.5292760433\O,1.3024485757 + ,-0.8779499326,-1.9700038198\H,0.2706781383,-0.1181890962,-1.573608979 + 3\O,-0.4568579427,1.7780775718,-1.2606971473\N,-0.6092689067,0.5458234 + 074,-1.2309830242\H,-4.4260976656,0.8378475779,1.265499127\H,-2.978922 + 8319,-3.0429635369,0.1702246733\H,-4.6384397693,-1.6221264801,1.332319 + 1903\C,-1.7125414027,0.0033911143,-0.5622121739\C,-3.8153624954,-1.165 + 7149249,0.7992287349\C,-1.8261339091,-1.3876121883,-0.5350049245\C,-2. + 6459054672,0.8150439818,0.0810135309\C,-3.6953188343,0.218769788,0.762 + 5414652\C,-2.8821379689,-1.9658978195,0.1460986576\H,-1.0889674788,-1. + 9914026738,-1.0497407002\H,-2.5452603423,1.8901800169,0.0327298441\H,2 + .2871077532,1.972528962,-0.4843822233\C,0.5498378502,4.0113282624,0.02 + 56148372\H,-0.3831293328,4.2947551506,-0.4671703584\H,0.6840122998,4.6 + 843450394,0.875167284\H,1.368918275,4.1704725849,-0.675020868\\Version + =ES64L-G16RevA.03\State=1-A\HF=-879.405138\RMSD=4.389e-09\RMSF=4.221e- + 06\Dipole=-2.0873764,1.9223701,3.4091313\Quadrupole=1.0350441,4.474134 + 3,-5.5091783,13.5812765,7.3278531,-6.8552615\PG=C01 [X(C14H18N2O3)]\\@ + + + IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, + PRETTY SOON IT WILL BE ALL GONE. + Job cpu time: 12 days 15 hours 43 minutes 3.8 seconds. + Elapsed time: 0 days 12 hours 44 minutes 27.8 seconds. + File lengths (MBytes): RWF= 2448 Int= 0 D2E= 0 Chk= 72 Scr= 16 + Normal termination of Gaussian 16 at Wed Jul 25 06:49:22 2018. + Link1: Proceeding to internal job step number 2. + --------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPP Freq + --------------------------------------------------------------------- + 1/5=1,6=200,8=10,10=4,11=1,29=7,30=1,38=1,40=1,71=2/1,3; + 2/12=2,40=1/2; + 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=1,124=31,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/5=1,6=200,8=10,10=4,11=1,30=1,71=2/3; + 99//99; + Structure from the checkpoint file: "ku800ddg.chk" + ------------------- + Title Card Required + ------------------- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + H,0,-0.2919366486,2.3153286763,1.1688018017 + C,0,0.4832779927,2.5911335019,0.4634241355 + C,0,1.4859340128,1.6925262315,0.191331788 + N,0,1.4439110544,0.4076234978,0.5332598029 + C,0,2.4961319723,-0.5383876494,0.1331920776 + C,0,2.5178472291,-1.5474825608,1.2830421699 + C,0,1.05749458,-1.5754613594,1.728677254 + C,0,0.6598759756,-0.1080209906,1.6694967108 + H,0,-0.4079196731,0.046130155,1.526403256 + H,0,3.4393293864,-0.0007120235,0.0381861373 + C,0,2.2815200587,-1.2344364845,-1.2389304839 + H,0,2.8993785974,-2.5094541641,0.9545140677 + H,0,3.1482362386,-1.1745131867,2.0913318905 + H,0,0.9135593526,-1.9960249473,2.7210357883 + H,0,0.4592798227,-2.1504168892,1.0185646346 + H,0,0.9671765769,0.4283897523,2.5712158867 + O,0,3.121912927,-2.0765063641,-1.5292760433 + O,0,1.3024485757,-0.8779499326,-1.9700038198 + H,0,0.2706781383,-0.1181890962,-1.5736089793 + O,0,-0.4568579427,1.7780775718,-1.2606971473 + N,0,-0.6092689067,0.5458234074,-1.2309830242 + H,0,-4.4260976656,0.8378475779,1.265499127 + H,0,-2.9789228319,-3.0429635369,0.1702246733 + H,0,-4.6384397693,-1.6221264801,1.3323191903 + C,0,-1.7125414027,0.0033911143,-0.5622121739 + C,0,-3.8153624954,-1.1657149249,0.7992287349 + C,0,-1.8261339091,-1.3876121883,-0.5350049245 + C,0,-2.6459054672,0.8150439818,0.0810135309 + C,0,-3.6953188343,0.218769788,0.7625414652 + C,0,-2.8821379689,-1.9658978195,0.1460986576 + H,0,-1.0889674788,-1.9914026738,-1.0497407002 + H,0,-2.5452603423,1.8901800169,0.0327298441 + H,0,2.2871077532,1.972528962,-0.4843822233 + C,0,0.5498378502,4.0113282624,0.0256148372 + H,0,-0.3831293328,4.2947551506,-0.4671703584 + H,0,0.6840122998,4.6843450394,0.875167284 + H,0,1.368918275,4.1704725849,-0.675020868 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0838 calculate D2E/DX2 analytically ! + ! R2 R(2,3) 1.3736 calculate D2E/DX2 analytically ! + ! R3 R(2,34) 1.4876 calculate D2E/DX2 analytically ! + ! R4 R(3,4) 1.3303 calculate D2E/DX2 analytically ! + ! R5 R(3,33) 1.0848 calculate D2E/DX2 analytically ! + ! R6 R(4,5) 1.4704 calculate D2E/DX2 analytically ! + ! R7 R(4,8) 1.4736 calculate D2E/DX2 analytically ! + ! R8 R(5,6) 1.53 calculate D2E/DX2 analytically ! + ! R9 R(5,10) 1.0898 calculate D2E/DX2 analytically ! + ! R10 R(5,11) 1.5535 calculate D2E/DX2 analytically ! + ! R11 R(6,7) 1.5271 calculate D2E/DX2 analytically ! + ! R12 R(6,12) 1.0858 calculate D2E/DX2 analytically ! + ! R13 R(6,13) 1.0908 calculate D2E/DX2 analytically ! + ! R14 R(7,8) 1.5215 calculate D2E/DX2 analytically ! + ! R15 R(7,14) 1.0874 calculate D2E/DX2 analytically ! + ! R16 R(7,15) 1.0921 calculate D2E/DX2 analytically ! + ! R17 R(8,9) 1.0883 calculate D2E/DX2 analytically ! + ! R18 R(8,16) 1.0933 calculate D2E/DX2 analytically ! + ! R19 R(11,17) 1.2246 calculate D2E/DX2 analytically ! + ! R20 R(11,18) 1.2728 calculate D2E/DX2 analytically ! + ! R21 R(18,19) 1.3412 calculate D2E/DX2 analytically ! + ! R22 R(19,21) 1.1544 calculate D2E/DX2 analytically ! + ! R23 R(20,21) 1.242 calculate D2E/DX2 analytically ! + ! R24 R(21,25) 1.3995 calculate D2E/DX2 analytically ! + ! R25 R(22,29) 1.0818 calculate D2E/DX2 analytically ! + ! R26 R(23,30) 1.0817 calculate D2E/DX2 analytically ! + ! R27 R(24,26) 1.0816 calculate D2E/DX2 analytically ! + ! R28 R(25,27) 1.3959 calculate D2E/DX2 analytically ! + ! R29 R(25,28) 1.3942 calculate D2E/DX2 analytically ! + ! R30 R(26,29) 1.3902 calculate D2E/DX2 analytically ! + ! R31 R(26,30) 1.392 calculate D2E/DX2 analytically ! + ! R32 R(27,30) 1.3833 calculate D2E/DX2 analytically ! + ! R33 R(27,31) 1.083 calculate D2E/DX2 analytically ! + ! R34 R(28,29) 1.3861 calculate D2E/DX2 analytically ! + ! R35 R(28,32) 1.0809 calculate D2E/DX2 analytically ! + ! R36 R(34,35) 1.0925 calculate D2E/DX2 analytically ! + ! R37 R(34,36) 1.0921 calculate D2E/DX2 analytically ! + ! R38 R(34,37) 1.0895 calculate D2E/DX2 analytically ! + ! A1 A(1,2,3) 118.9833 calculate D2E/DX2 analytically ! + ! A2 A(1,2,34) 117.807 calculate D2E/DX2 analytically ! + ! A3 A(3,2,34) 122.2473 calculate D2E/DX2 analytically ! + ! A4 A(2,3,4) 123.9105 calculate D2E/DX2 analytically ! + ! A5 A(2,3,33) 119.5776 calculate D2E/DX2 analytically ! + ! A6 A(4,3,33) 115.6409 calculate D2E/DX2 analytically ! + ! A7 A(3,4,5) 121.9293 calculate D2E/DX2 analytically ! + ! A8 A(3,4,8) 123.5705 calculate D2E/DX2 analytically ! + ! A9 A(5,4,8) 111.4311 calculate D2E/DX2 analytically ! + ! A10 A(4,5,6) 103.2971 calculate D2E/DX2 analytically ! + ! A11 A(4,5,10) 109.0031 calculate D2E/DX2 analytically ! + ! A12 A(4,5,11) 115.4498 calculate D2E/DX2 analytically ! + ! A13 A(6,5,10) 112.2481 calculate D2E/DX2 analytically ! + ! A14 A(6,5,11) 111.7311 calculate D2E/DX2 analytically ! + ! A15 A(10,5,11) 105.2848 calculate D2E/DX2 analytically ! + ! A16 A(5,6,7) 102.5813 calculate D2E/DX2 analytically ! + ! A17 A(5,6,12) 111.2188 calculate D2E/DX2 analytically ! + ! A18 A(5,6,13) 109.8517 calculate D2E/DX2 analytically ! + ! A19 A(7,6,12) 114.0857 calculate D2E/DX2 analytically ! + ! A20 A(7,6,13) 110.0405 calculate D2E/DX2 analytically ! + ! A21 A(12,6,13) 108.9097 calculate D2E/DX2 analytically ! + ! A22 A(6,7,8) 102.7613 calculate D2E/DX2 analytically ! + ! A23 A(6,7,14) 113.5778 calculate D2E/DX2 analytically ! + ! A24 A(6,7,15) 110.1038 calculate D2E/DX2 analytically ! + ! A25 A(8,7,14) 111.9584 calculate D2E/DX2 analytically ! + ! A26 A(8,7,15) 109.8353 calculate D2E/DX2 analytically ! + ! A27 A(14,7,15) 108.4985 calculate D2E/DX2 analytically ! + ! A28 A(4,8,7) 103.2046 calculate D2E/DX2 analytically ! + ! A29 A(4,8,9) 111.7815 calculate D2E/DX2 analytically ! + ! A30 A(4,8,16) 108.3434 calculate D2E/DX2 analytically ! + ! A31 A(7,8,9) 113.4612 calculate D2E/DX2 analytically ! + ! A32 A(7,8,16) 111.5721 calculate D2E/DX2 analytically ! + ! A33 A(9,8,16) 108.3445 calculate D2E/DX2 analytically ! + ! A34 A(5,11,17) 115.0058 calculate D2E/DX2 analytically ! + ! A35 A(5,11,18) 119.2151 calculate D2E/DX2 analytically ! + ! A36 A(17,11,18) 125.752 calculate D2E/DX2 analytically ! + ! A37 A(11,18,19) 125.4942 calculate D2E/DX2 analytically ! + ! A38 A(19,21,20) 118.0377 calculate D2E/DX2 analytically ! + ! A39 A(19,21,25) 121.3182 calculate D2E/DX2 analytically ! + ! A40 A(20,21,25) 119.5188 calculate D2E/DX2 analytically ! + ! A41 A(21,25,27) 117.3668 calculate D2E/DX2 analytically ! + ! A42 A(21,25,28) 121.5059 calculate D2E/DX2 analytically ! + ! A43 A(27,25,28) 121.1089 calculate D2E/DX2 analytically ! + ! A44 A(24,26,29) 119.9308 calculate D2E/DX2 analytically ! + ! A45 A(24,26,30) 119.9224 calculate D2E/DX2 analytically ! + ! A46 A(29,26,30) 120.1461 calculate D2E/DX2 analytically ! + ! A47 A(25,27,30) 119.2294 calculate D2E/DX2 analytically ! + ! A48 A(25,27,31) 119.3997 calculate D2E/DX2 analytically ! + ! A49 A(30,27,31) 121.3705 calculate D2E/DX2 analytically ! + ! A50 A(25,28,29) 118.899 calculate D2E/DX2 analytically ! + ! A51 A(25,28,32) 119.7438 calculate D2E/DX2 analytically ! + ! A52 A(29,28,32) 121.3548 calculate D2E/DX2 analytically ! + ! A53 A(22,29,26) 119.9559 calculate D2E/DX2 analytically ! + ! A54 A(22,29,28) 119.5946 calculate D2E/DX2 analytically ! + ! A55 A(26,29,28) 120.4492 calculate D2E/DX2 analytically ! + ! A56 A(23,30,26) 120.1276 calculate D2E/DX2 analytically ! + ! A57 A(23,30,27) 119.7068 calculate D2E/DX2 analytically ! + ! A58 A(26,30,27) 120.1655 calculate D2E/DX2 analytically ! + ! A59 A(2,34,35) 110.011 calculate D2E/DX2 analytically ! + ! A60 A(2,34,36) 111.4002 calculate D2E/DX2 analytically ! + ! A61 A(2,34,37) 111.2432 calculate D2E/DX2 analytically ! + ! A62 A(35,34,36) 107.2128 calculate D2E/DX2 analytically ! + ! A63 A(35,34,37) 108.3023 calculate D2E/DX2 analytically ! + ! A64 A(36,34,37) 108.5335 calculate D2E/DX2 analytically ! + ! A65 L(18,19,21,3,-1) 179.4434 calculate D2E/DX2 analytically ! + ! A66 L(18,19,21,3,-2) 179.6637 calculate D2E/DX2 analytically ! + ! D1 D(1,2,3,4) 13.4646 calculate D2E/DX2 analytically ! + ! D2 D(1,2,3,33) -177.6979 calculate D2E/DX2 analytically ! + ! D3 D(34,2,3,4) -178.0119 calculate D2E/DX2 analytically ! + ! D4 D(34,2,3,33) -9.1744 calculate D2E/DX2 analytically ! + ! D5 D(1,2,34,35) -60.3725 calculate D2E/DX2 analytically ! + ! D6 D(1,2,34,36) 58.377 calculate D2E/DX2 analytically ! + ! D7 D(1,2,34,37) 179.6177 calculate D2E/DX2 analytically ! + ! D8 D(3,2,34,35) 130.9757 calculate D2E/DX2 analytically ! + ! D9 D(3,2,34,36) -110.2748 calculate D2E/DX2 analytically ! + ! D10 D(3,2,34,37) 10.9659 calculate D2E/DX2 analytically ! + ! D11 D(2,3,4,5) 175.3672 calculate D2E/DX2 analytically ! + ! D12 D(2,3,4,8) -26.1568 calculate D2E/DX2 analytically ! + ! D13 D(33,3,4,5) 6.1308 calculate D2E/DX2 analytically ! + ! D14 D(33,3,4,8) 164.6067 calculate D2E/DX2 analytically ! + ! D15 D(3,4,5,6) 149.0195 calculate D2E/DX2 analytically ! + ! D16 D(3,4,5,10) 29.4904 calculate D2E/DX2 analytically ! + ! D17 D(3,4,5,11) -88.7173 calculate D2E/DX2 analytically ! + ! D18 D(8,4,5,6) -11.8087 calculate D2E/DX2 analytically ! + ! D19 D(8,4,5,10) -131.3377 calculate D2E/DX2 analytically ! + ! D20 D(8,4,5,11) 110.4546 calculate D2E/DX2 analytically ! + ! D21 D(3,4,8,7) -174.1786 calculate D2E/DX2 analytically ! + ! D22 D(3,4,8,9) 63.5359 calculate D2E/DX2 analytically ! + ! D23 D(3,4,8,16) -55.7758 calculate D2E/DX2 analytically ! + ! D24 D(5,4,8,7) -13.7213 calculate D2E/DX2 analytically ! + ! D25 D(5,4,8,9) -136.0069 calculate D2E/DX2 analytically ! + ! D26 D(5,4,8,16) 104.6815 calculate D2E/DX2 analytically ! + ! D27 D(4,5,6,7) 32.3929 calculate D2E/DX2 analytically ! + ! D28 D(4,5,6,12) 154.7506 calculate D2E/DX2 analytically ! + ! D29 D(4,5,6,13) -84.5999 calculate D2E/DX2 analytically ! + ! D30 D(10,5,6,7) 149.6627 calculate D2E/DX2 analytically ! + ! D31 D(10,5,6,12) -87.9795 calculate D2E/DX2 analytically ! + ! D32 D(10,5,6,13) 32.67 calculate D2E/DX2 analytically ! + ! D33 D(11,5,6,7) -92.3252 calculate D2E/DX2 analytically ! + ! D34 D(11,5,6,12) 30.0326 calculate D2E/DX2 analytically ! + ! D35 D(11,5,6,13) 150.6821 calculate D2E/DX2 analytically ! + ! D36 D(4,5,11,17) -176.0015 calculate D2E/DX2 analytically ! + ! D37 D(4,5,11,18) 5.7838 calculate D2E/DX2 analytically ! + ! D38 D(6,5,11,17) -58.3632 calculate D2E/DX2 analytically ! + ! D39 D(6,5,11,18) 123.4222 calculate D2E/DX2 analytically ! + ! D40 D(10,5,11,17) 63.7407 calculate D2E/DX2 analytically ! + ! D41 D(10,5,11,18) -114.474 calculate D2E/DX2 analytically ! + ! D42 D(5,6,7,8) -41.1131 calculate D2E/DX2 analytically ! + ! D43 D(5,6,7,14) -162.2558 calculate D2E/DX2 analytically ! + ! D44 D(5,6,7,15) 75.8479 calculate D2E/DX2 analytically ! + ! D45 D(12,6,7,8) -161.5088 calculate D2E/DX2 analytically ! + ! D46 D(12,6,7,14) 77.3485 calculate D2E/DX2 analytically ! + ! D47 D(12,6,7,15) -44.5478 calculate D2E/DX2 analytically ! + ! D48 D(13,6,7,8) 75.7447 calculate D2E/DX2 analytically ! + ! D49 D(13,6,7,14) -45.398 calculate D2E/DX2 analytically ! + ! D50 D(13,6,7,15) -167.2944 calculate D2E/DX2 analytically ! + ! D51 D(6,7,8,4) 33.6229 calculate D2E/DX2 analytically ! + ! D52 D(6,7,8,9) 154.776 calculate D2E/DX2 analytically ! + ! D53 D(6,7,8,16) -82.5046 calculate D2E/DX2 analytically ! + ! D54 D(14,7,8,4) 155.8664 calculate D2E/DX2 analytically ! + ! D55 D(14,7,8,9) -82.9805 calculate D2E/DX2 analytically ! + ! D56 D(14,7,8,16) 39.7389 calculate D2E/DX2 analytically ! + ! D57 D(15,7,8,4) -83.529 calculate D2E/DX2 analytically ! + ! D58 D(15,7,8,9) 37.624 calculate D2E/DX2 analytically ! + ! D59 D(15,7,8,16) 160.3435 calculate D2E/DX2 analytically ! + ! D60 D(5,11,18,19) -13.1491 calculate D2E/DX2 analytically ! + ! D61 D(17,11,18,19) 168.8447 calculate D2E/DX2 analytically ! + ! D62 D(11,18,21,20) 84.2795 calculate D2E/DX2 analytically ! + ! D63 D(11,18,21,25) -83.3709 calculate D2E/DX2 analytically ! + ! D64 D(19,21,25,27) -11.1683 calculate D2E/DX2 analytically ! + ! D65 D(19,21,25,28) 167.284 calculate D2E/DX2 analytically ! + ! D66 D(20,21,25,27) -178.8039 calculate D2E/DX2 analytically ! + ! D67 D(20,21,25,28) -0.3517 calculate D2E/DX2 analytically ! + ! D68 D(21,25,27,30) 178.2738 calculate D2E/DX2 analytically ! + ! D69 D(21,25,27,31) -1.9465 calculate D2E/DX2 analytically ! + ! D70 D(28,25,27,30) -0.1849 calculate D2E/DX2 analytically ! + ! D71 D(28,25,27,31) 179.5948 calculate D2E/DX2 analytically ! + ! D72 D(21,25,28,29) -177.9984 calculate D2E/DX2 analytically ! + ! D73 D(21,25,28,32) 2.5625 calculate D2E/DX2 analytically ! + ! D74 D(27,25,28,29) 0.3962 calculate D2E/DX2 analytically ! + ! D75 D(27,25,28,32) -179.043 calculate D2E/DX2 analytically ! + ! D76 D(24,26,29,22) -0.1154 calculate D2E/DX2 analytically ! + ! D77 D(24,26,29,28) -179.9085 calculate D2E/DX2 analytically ! + ! D78 D(30,26,29,22) 179.5817 calculate D2E/DX2 analytically ! + ! D79 D(30,26,29,28) -0.2114 calculate D2E/DX2 analytically ! + ! D80 D(24,26,30,23) 0.0375 calculate D2E/DX2 analytically ! + ! D81 D(24,26,30,27) -179.8758 calculate D2E/DX2 analytically ! + ! D82 D(29,26,30,23) -179.6597 calculate D2E/DX2 analytically ! + ! D83 D(29,26,30,27) 0.427 calculate D2E/DX2 analytically ! + ! D84 D(25,27,30,23) 179.8576 calculate D2E/DX2 analytically ! + ! D85 D(25,27,30,26) -0.2287 calculate D2E/DX2 analytically ! + ! D86 D(31,27,30,23) 0.0824 calculate D2E/DX2 analytically ! + ! D87 D(31,27,30,26) 179.9961 calculate D2E/DX2 analytically ! + ! D88 D(25,28,29,22) -179.9897 calculate D2E/DX2 analytically ! + ! D89 D(25,28,29,26) -0.1958 calculate D2E/DX2 analytically ! + ! D90 D(32,28,29,22) -0.5599 calculate D2E/DX2 analytically ! + ! D91 D(32,28,29,26) 179.234 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.291937 2.315329 1.168802 + 2 6 0 0.483278 2.591134 0.463424 + 3 6 0 1.485934 1.692526 0.191332 + 4 7 0 1.443911 0.407623 0.533260 + 5 6 0 2.496132 -0.538388 0.133192 + 6 6 0 2.517847 -1.547483 1.283042 + 7 6 0 1.057495 -1.575461 1.728677 + 8 6 0 0.659876 -0.108021 1.669497 + 9 1 0 -0.407920 0.046130 1.526403 + 10 1 0 3.439329 -0.000712 0.038186 + 11 6 0 2.281520 -1.234436 -1.238930 + 12 1 0 2.899379 -2.509454 0.954514 + 13 1 0 3.148236 -1.174513 2.091332 + 14 1 0 0.913559 -1.996025 2.721036 + 15 1 0 0.459280 -2.150417 1.018565 + 16 1 0 0.967177 0.428390 2.571216 + 17 8 0 3.121913 -2.076506 -1.529276 + 18 8 0 1.302449 -0.877950 -1.970004 + 19 1 0 0.270678 -0.118189 -1.573609 + 20 8 0 -0.456858 1.778078 -1.260697 + 21 7 0 -0.609269 0.545823 -1.230983 + 22 1 0 -4.426098 0.837848 1.265499 + 23 1 0 -2.978923 -3.042964 0.170225 + 24 1 0 -4.638440 -1.622126 1.332319 + 25 6 0 -1.712541 0.003391 -0.562212 + 26 6 0 -3.815362 -1.165715 0.799229 + 27 6 0 -1.826134 -1.387612 -0.535005 + 28 6 0 -2.645905 0.815044 0.081014 + 29 6 0 -3.695319 0.218770 0.762541 + 30 6 0 -2.882138 -1.965898 0.146099 + 31 1 0 -1.088967 -1.991403 -1.049741 + 32 1 0 -2.545260 1.890180 0.032730 + 33 1 0 2.287108 1.972529 -0.484382 + 34 6 0 0.549838 4.011328 0.025615 + 35 1 0 -0.383129 4.294755 -0.467170 + 36 1 0 0.684012 4.684345 0.875167 + 37 1 0 1.368918 4.170473 -0.675021 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083782 0.000000 + 3 C 2.122299 1.373626 0.000000 + 4 N 2.656392 2.386506 1.330284 0.000000 + 5 C 4.121833 3.735577 2.449665 1.470429 0.000000 + 6 C 4.777996 4.683950 3.571321 2.353285 1.530000 + 7 C 4.156040 4.392164 3.636858 2.347545 2.385534 + 8 C 2.651276 2.961627 2.471703 1.473647 2.432547 + 9 H 2.300129 2.898482 2.842484 2.132203 3.273563 + 10 H 4.534830 3.954331 2.589645 2.096075 1.089836 + 11 C 5.002068 4.557046 3.353464 2.557070 1.553468 + 12 H 5.788691 5.665219 4.498546 3.287124 2.173081 + 13 H 4.986466 4.892053 3.820100 2.799191 2.159678 + 14 H 4.738188 5.130690 4.509149 3.293199 3.365439 + 15 H 4.530980 4.773998 4.062825 2.783629 2.744319 + 16 H 2.666959 3.058497 2.744267 2.093077 3.035840 + 17 O 6.182411 5.720149 4.454495 3.638770 2.349726 + 18 O 4.753019 4.315918 3.363389 2.817630 2.442052 + 19 H 3.709361 3.396341 2.805451 2.468167 2.835909 + 20 O 2.493653 2.125443 2.426963 2.951161 4.003634 + 21 N 2.998469 2.871928 2.779889 2.710572 3.560899 + 22 H 4.391308 5.274401 6.069302 5.931127 7.147965 + 23 H 6.076870 6.619354 6.508476 5.621370 6.020839 + 24 H 5.867059 6.688687 7.056680 6.461685 7.315361 + 25 C 3.218631 3.545414 3.694760 3.365510 4.300005 + 26 C 4.966767 5.718827 6.053332 5.496007 6.377469 + 27 C 4.355283 4.707511 4.580896 3.880368 4.455295 + 28 C 2.995882 3.618359 4.225428 4.134866 5.317429 + 29 C 4.017912 4.814380 5.416975 5.147807 6.269245 + 30 C 5.107246 5.673910 5.697909 4.949565 5.564507 + 31 H 4.909697 5.075555 4.662801 3.831017 4.045185 + 32 H 2.559078 3.138292 4.039152 4.285090 5.596755 + 33 H 3.082531 2.129509 1.084837 2.048293 2.594184 + 34 C 2.211758 1.487636 2.506109 3.747500 4.949702 + 35 H 2.569601 2.125793 3.270874 4.410071 5.657725 + 36 H 2.578941 2.142746 3.172017 4.357143 5.577745 + 37 H 3.098335 2.138861 2.627637 3.952796 4.908888 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527090 0.000000 + 8 C 2.381901 1.521507 0.000000 + 9 H 3.340500 2.194974 1.088313 0.000000 + 10 H 2.188903 3.318242 3.224601 4.125325 0.000000 + 11 C 2.552292 3.228193 3.515322 4.064481 2.119817 + 12 H 1.085765 2.205495 3.360573 4.218565 2.724884 + 13 H 1.090793 2.159509 2.739943 3.802020 2.382845 + 14 H 2.200626 1.087367 2.175925 2.709954 4.190283 + 15 H 2.161291 1.092106 2.152982 2.415524 3.803034 + 16 H 2.822772 2.175649 1.093283 1.768798 3.565376 + 17 O 2.924704 3.889361 4.490958 5.128594 2.620422 + 18 O 3.536633 3.771839 3.775136 4.000518 3.060822 + 19 H 3.905522 3.694295 3.266391 3.177668 3.556970 + 20 O 5.136033 4.740870 3.659303 3.281763 4.475653 + 21 N 4.525606 4.004690 3.232804 2.809522 4.277925 + 22 H 7.342239 6.009025 5.188931 4.103735 8.004650 + 23 H 5.804249 4.568917 4.909436 4.241672 7.103991 + 24 H 7.156846 5.709899 5.520720 4.551708 8.339911 + 25 C 4.868918 3.926073 3.259034 2.462961 5.186740 + 26 C 6.363126 4.977600 4.680154 3.688905 7.386946 + 27 C 4.711796 3.670812 3.560537 2.883809 5.475139 + 28 C 5.804373 4.705793 3.781999 2.772897 6.139819 + 29 C 6.480278 5.171259 4.460615 3.379391 7.174682 + 30 C 5.534216 4.263531 4.279990 3.474947 6.620767 + 31 H 4.318339 3.535522 3.741635 3.354383 5.064771 + 32 H 6.246268 5.278897 4.116395 3.193713 6.276210 + 33 H 3.945569 4.358648 3.408191 3.875235 2.344008 + 34 C 6.029474 5.862624 4.436608 4.346546 4.944268 + 35 H 6.753566 6.430909 5.003763 4.693161 5.772141 + 36 H 6.508839 6.328755 4.857810 4.809310 5.499279 + 37 H 6.152159 6.236225 4.930011 5.001362 4.711056 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.611248 0.000000 + 13 H 3.441720 1.770975 0.000000 + 14 H 4.258247 2.706970 2.462761 0.000000 + 15 H 3.042345 2.467203 3.055111 1.768789 0.000000 + 16 H 4.360012 3.870149 2.748928 2.429631 3.052692 + 17 O 1.224599 2.531043 3.731365 4.790454 3.685996 + 18 O 1.272844 3.710094 4.470943 4.838097 3.355838 + 19 H 2.324113 4.361149 4.777861 4.731124 3.299225 + 20 O 4.071170 5.878300 5.740261 5.654741 4.633294 + 21 N 3.395004 5.140207 5.302469 4.939479 3.670419 + 22 H 7.453768 8.060009 7.880490 6.217826 5.732156 + 23 H 5.738358 5.954340 6.687588 4.770129 3.652062 + 24 H 7.392393 7.599263 7.836376 5.735244 5.134616 + 25 C 4.235881 5.466686 5.661794 4.655511 3.443044 + 26 C 6.428903 6.849635 7.082465 5.171601 4.392074 + 27 C 4.170347 5.080124 5.629158 4.298591 2.866804 + 28 C 5.497467 6.524222 6.447619 5.248011 4.394899 + 29 C 6.468408 7.139334 7.109231 5.475653 4.789497 + 30 C 5.395990 5.863013 6.385580 4.586777 3.458369 + 31 H 3.459621 4.493586 5.337372 4.269530 2.588483 + 32 H 5.888816 7.060493 6.785727 5.856024 5.130844 + 33 H 3.294541 4.746943 4.156888 5.283064 4.753787 + 34 C 5.667084 6.993125 6.157257 6.594382 6.241895 + 35 H 6.186108 7.687217 6.994953 7.170772 6.667631 + 36 H 6.484860 7.527609 6.471296 6.934498 6.839959 + 37 H 5.510343 7.044084 6.275950 7.054519 6.606763 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.266064 0.000000 + 18 O 4.737257 2.222888 0.000000 + 19 H 4.238329 3.459265 1.341237 0.000000 + 20 O 4.305007 5.266645 3.263856 2.055006 0.000000 + 21 N 4.117728 4.570264 2.495585 1.154388 1.241999 + 22 H 5.564167 8.560181 6.799168 5.570839 4.797975 + 23 H 5.778127 6.406445 5.253380 4.706928 5.625903 + 24 H 6.096098 8.283614 6.837638 5.899634 5.980865 + 25 C 4.144862 5.350994 3.442209 2.229544 2.283448 + 26 C 5.343574 7.374094 5.826101 4.839772 4.918207 + 27 C 4.555113 5.093753 3.479512 2.662096 3.524647 + 28 C 4.405107 6.649949 4.760504 3.480684 2.742180 + 29 C 5.005408 7.549528 5.800627 4.615222 4.124629 + 30 C 5.141112 6.234400 4.813760 4.038771 4.677436 + 31 H 4.816062 4.238952 2.793838 2.373184 3.827930 + 32 H 4.573615 7.091637 5.145712 3.813578 2.459054 + 33 H 3.669232 4.264199 3.361823 3.102178 2.858290 + 34 C 4.414941 6.789329 5.334225 4.437157 2.766847 + 35 H 5.099402 7.348902 5.644162 4.596275 2.639846 + 36 H 4.590198 7.578510 6.278263 5.406633 3.782842 + 37 H 4.970174 6.544271 5.212290 4.517323 3.065947 + 21 22 23 24 25 + 21 N 0.000000 + 22 H 4.570108 0.000000 + 23 H 4.523056 4.284231 0.000000 + 24 H 5.244496 2.470026 2.474518 0.000000 + 25 C 1.399535 3.376423 3.379417 3.846094 0.000000 + 26 C 4.162951 2.145849 2.149265 1.081644 2.764451 + 27 C 2.388162 3.867079 2.136928 3.383927 1.395899 + 28 C 2.437561 2.138366 3.873381 3.387589 1.394162 + 29 C 3.688470 1.081786 3.391602 2.145466 2.394320 + 30 C 3.656642 3.390849 1.081675 2.147066 2.397448 + 31 H 2.588528 4.949892 2.483149 4.290609 2.146097 + 32 H 2.674384 2.482876 4.954076 4.290295 2.146474 + 33 H 3.313895 7.029702 7.301695 8.011564 4.458784 + 34 C 3.864232 6.030608 7.888986 7.769267 4.639769 + 35 H 3.832628 5.594457 7.809387 7.507018 4.493570 + 36 H 4.820353 6.407896 8.580521 8.264930 5.451684 + 37 H 4.166581 6.960906 8.464740 8.583238 5.183887 + 26 27 28 29 30 + 26 C 0.000000 + 27 C 2.405504 0.000000 + 28 C 2.409745 2.429650 0.000000 + 29 C 1.390163 2.785308 1.386107 0.000000 + 30 C 1.392042 1.383279 2.791716 2.411232 0.000000 + 31 H 3.396127 1.083019 3.402764 3.868113 2.155491 + 32 H 3.396936 3.403438 1.080915 2.156124 3.872425 + 33 H 6.981144 5.311485 5.098437 6.357666 6.529151 + 34 C 6.815807 5.925208 4.520186 5.740028 6.893490 + 35 H 6.572726 5.863119 4.186771 5.394112 6.768820 + 36 H 7.380606 6.719977 5.166287 6.255605 7.581207 + 37 H 7.584529 6.412509 5.286710 6.582480 7.510044 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 4.284766 0.000000 + 33 H 5.237391 4.860655 0.000000 + 34 C 6.314654 3.752193 2.726702 0.000000 + 35 H 6.352431 3.272108 3.538813 1.092518 0.000000 + 36 H 7.170379 4.352615 3.431069 1.092105 1.758534 + 37 H 6.644571 4.584914 2.389638 1.089546 1.768705 + 36 37 + 36 H 0.000000 + 37 H 1.770944 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.669700 2.217768 1.198058 + 2 6 0 0.137643 2.587884 0.576934 + 3 6 0 1.242965 1.796328 0.380589 + 4 7 0 1.293017 0.502549 0.686017 + 5 6 0 2.463917 -0.327329 0.365928 + 6 6 0 2.475486 -1.367334 1.488049 + 7 6 0 0.989498 -1.546283 1.791064 + 8 6 0 0.459914 -0.121253 1.729302 + 9 1 0 -0.599797 -0.062892 1.488402 + 10 1 0 3.355798 0.298942 0.374555 + 11 6 0 2.445743 -0.994774 -1.036730 + 12 1 0 2.976603 -2.278104 1.174575 + 13 1 0 2.989192 -0.963954 2.361674 + 14 1 0 0.794986 -2.010934 2.754720 + 15 1 0 0.517961 -2.150886 1.013374 + 16 1 0 0.629035 0.411503 2.668896 + 17 8 0 3.386523 -1.744626 -1.265414 + 18 8 0 1.509196 -0.707403 -1.849397 + 19 1 0 0.376805 -0.060828 -1.535472 + 20 8 0 -0.555554 1.747835 -1.248252 + 21 7 0 -0.590922 0.506425 -1.262819 + 22 1 0 -4.633706 0.358174 0.863164 + 23 1 0 -2.724670 -3.332259 -0.181308 + 24 1 0 -4.613917 -2.111739 0.850348 + 25 6 0 -1.694345 -0.158446 -0.715915 + 26 6 0 -3.792523 -1.563113 0.409582 + 27 6 0 -1.675752 -1.554116 -0.733067 + 28 6 0 -2.757156 0.540822 -0.145701 + 29 6 0 -3.803214 -0.173015 0.417761 + 30 6 0 -2.730032 -2.250654 -0.170227 + 31 1 0 -0.839304 -2.069107 -1.189213 + 32 1 0 -2.756260 1.621664 -0.158336 + 33 1 0 2.072872 2.172068 -0.208431 + 34 6 0 0.107821 4.021742 0.181686 + 35 1 0 -0.798175 4.232865 -0.391195 + 36 1 0 0.097094 4.675979 1.056073 + 37 1 0 0.969408 4.279713 -0.433318 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4927600 0.3364818 0.2638111 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.3717176492 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.3690185503 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.3617429696 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45893 LenP2D= 93767. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "ku800ddg.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20046675. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 709. + Iteration 1 A*A^-1 deviation from orthogonality is 5.62D-15 for 1271 465. + Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2584. + Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2576 2414. + Error on total polarization charges = 0.04374 + SCF Done: E(RM062X) = -879.405137997 A.U. after 1 cycles + NFock= 1 Conv=0.24D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 841 + NBasis= 841 NAE= 70 NBE= 70 NFC= 0 NFV= 0 + NROrb= 841 NOA= 70 NOB= 70 NVA= 771 NVB= 771 + + **** Warning!!: The largest alpha MO coefficient is 0.44080186D+02 + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45893 LenP2D= 93767. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Number of processors reduced to 15 by ecpmxn. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 38 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=1111111111111111111111111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + CalDSu exits because no D1Ps are significant. + There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 111 vectors produced by pass 0 Test12= 5.40D-14 1.00D-09 XBig12= 2.08D+02 1.04D+01. + AX will form 111 AO Fock derivatives at one time. + 111 vectors produced by pass 1 Test12= 5.40D-14 1.00D-09 XBig12= 2.11D+01 7.39D-01. + 111 vectors produced by pass 2 Test12= 5.40D-14 1.00D-09 XBig12= 3.95D-01 7.83D-02. + 111 vectors produced by pass 3 Test12= 5.40D-14 1.00D-09 XBig12= 3.99D-03 8.81D-03. + 111 vectors produced by pass 4 Test12= 5.40D-14 1.00D-09 XBig12= 3.26D-05 5.72D-04. + 111 vectors produced by pass 5 Test12= 5.40D-14 1.00D-09 XBig12= 2.11D-07 3.51D-05. + 97 vectors produced by pass 6 Test12= 5.40D-14 1.00D-09 XBig12= 1.14D-09 2.22D-06. + 20 vectors produced by pass 7 Test12= 5.40D-14 1.00D-09 XBig12= 4.79D-12 1.27D-07. + 3 vectors produced by pass 8 Test12= 5.40D-14 1.00D-09 XBig12= 2.12D-14 8.58D-09. + 3 vectors produced by pass 9 Test12= 5.40D-14 1.00D-09 XBig12= 6.01D-15 7.93D-09. + 3 vectors produced by pass 10 Test12= 5.40D-14 1.00D-09 XBig12= 2.85D-15 4.42D-09. + 3 vectors produced by pass 11 Test12= 5.40D-14 1.00D-09 XBig12= 2.12D-14 1.33D-08. + 3 vectors produced by pass 12 Test12= 5.40D-14 1.00D-09 XBig12= 1.01D-15 2.61D-09. + 3 vectors produced by pass 13 Test12= 5.40D-14 1.00D-09 XBig12= 2.51D-15 2.96D-09. + 3 vectors produced by pass 14 Test12= 5.40D-14 1.00D-09 XBig12= 1.14D-14 1.33D-08. + 2 vectors produced by pass 15 Test12= 5.40D-14 1.00D-09 XBig12= 1.12D-15 2.52D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 + Solved reduced A of dimension 806 with 114 vectors. + Isotropic polarizability for W= 0.000000 284.56 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.69495 -19.58777 -19.56942 -14.85285 -14.80774 + Alpha occ. eigenvalues -- -10.63411 -10.59216 -10.58915 -10.57974 -10.57711 + Alpha occ. eigenvalues -- -10.56482 -10.55609 -10.55552 -10.55324 -10.55247 + Alpha occ. eigenvalues -- -10.55137 -10.53874 -10.53634 -10.53274 -1.27227 + Alpha occ. eigenvalues -- -1.17016 -1.09575 -1.07584 -0.99291 -0.93286 + Alpha occ. eigenvalues -- -0.91766 -0.87461 -0.85966 -0.84912 -0.80963 + Alpha occ. eigenvalues -- -0.78107 -0.71925 -0.71133 -0.69454 -0.68927 + Alpha occ. eigenvalues -- -0.64930 -0.64547 -0.62496 -0.61613 -0.59948 + Alpha occ. eigenvalues -- -0.57045 -0.56502 -0.55499 -0.53357 -0.52956 + Alpha occ. eigenvalues -- -0.52012 -0.51056 -0.50799 -0.50150 -0.49172 + Alpha occ. eigenvalues -- -0.48467 -0.48053 -0.47578 -0.46008 -0.45297 + Alpha occ. eigenvalues -- -0.44920 -0.43403 -0.43183 -0.41791 -0.41400 + Alpha occ. eigenvalues -- -0.41173 -0.40475 -0.38685 -0.37825 -0.33886 + Alpha occ. eigenvalues -- -0.33477 -0.32419 -0.32182 -0.31308 -0.25243 + Alpha virt. eigenvalues -- -0.07220 0.00825 0.03466 0.05100 0.07003 + Alpha virt. eigenvalues -- 0.08059 0.08750 0.09006 0.09379 0.10877 + Alpha virt. eigenvalues -- 0.11188 0.11831 0.12371 0.13563 0.13762 + Alpha virt. eigenvalues -- 0.13981 0.14627 0.14863 0.15362 0.16277 + Alpha virt. eigenvalues -- 0.17054 0.17455 0.18134 0.18826 0.19327 + Alpha virt. eigenvalues -- 0.19754 0.20211 0.20649 0.21099 0.21556 + Alpha virt. eigenvalues -- 0.21900 0.22380 0.23345 0.24178 0.24325 + Alpha virt. eigenvalues -- 0.24999 0.25582 0.25927 0.26496 0.27200 + Alpha virt. eigenvalues -- 0.27397 0.27836 0.28247 0.28721 0.29813 + Alpha virt. eigenvalues -- 0.30697 0.31002 0.32111 0.32235 0.32895 + Alpha virt. eigenvalues -- 0.33488 0.33898 0.34264 0.34865 0.35481 + Alpha virt. eigenvalues -- 0.35717 0.36344 0.37434 0.38103 0.38527 + Alpha virt. eigenvalues -- 0.39617 0.40113 0.40575 0.41028 0.41644 + Alpha virt. eigenvalues -- 0.41905 0.42262 0.42765 0.43184 0.43539 + Alpha virt. eigenvalues -- 0.43829 0.44309 0.44980 0.45464 0.45684 + Alpha virt. eigenvalues -- 0.46079 0.46380 0.46884 0.47076 0.47818 + Alpha virt. eigenvalues -- 0.48265 0.48525 0.48922 0.49352 0.49822 + Alpha virt. eigenvalues -- 0.50330 0.50799 0.51130 0.51549 0.52047 + Alpha virt. eigenvalues -- 0.52523 0.52815 0.53542 0.53941 0.54072 + Alpha virt. eigenvalues -- 0.54714 0.55753 0.56153 0.56382 0.57140 + Alpha virt. eigenvalues -- 0.57609 0.58249 0.58763 0.59224 0.60447 + Alpha virt. eigenvalues -- 0.61230 0.62315 0.62991 0.63951 0.64460 + Alpha virt. eigenvalues -- 0.65023 0.65437 0.66688 0.67519 0.68349 + Alpha virt. eigenvalues -- 0.68646 0.69641 0.70217 0.70815 0.71590 + Alpha virt. eigenvalues -- 0.72303 0.72701 0.73352 0.73754 0.74450 + Alpha virt. eigenvalues -- 0.75010 0.75351 0.76403 0.77328 0.77749 + Alpha virt. eigenvalues -- 0.78290 0.78749 0.79495 0.80604 0.81392 + Alpha virt. eigenvalues -- 0.82386 0.83645 0.84477 0.84952 0.85393 + Alpha virt. eigenvalues -- 0.86119 0.86417 0.87311 0.87743 0.88708 + Alpha virt. eigenvalues -- 0.89558 0.90814 0.91274 0.91886 0.92491 + Alpha virt. eigenvalues -- 0.93396 0.93640 0.94783 0.95388 0.96348 + Alpha virt. eigenvalues -- 0.96922 0.97031 0.97481 0.98722 0.99851 + Alpha virt. eigenvalues -- 1.00760 1.01381 1.01978 1.02429 1.03590 + Alpha virt. eigenvalues -- 1.04164 1.04652 1.04968 1.05613 1.06251 + Alpha virt. eigenvalues -- 1.06753 1.07314 1.08536 1.09303 1.10349 + Alpha virt. eigenvalues -- 1.10608 1.11169 1.11744 1.11939 1.12824 + Alpha virt. eigenvalues -- 1.12976 1.14102 1.14282 1.15307 1.15689 + Alpha virt. eigenvalues -- 1.16503 1.16650 1.17237 1.17936 1.19020 + Alpha virt. eigenvalues -- 1.19389 1.20589 1.20878 1.21265 1.22455 + Alpha virt. eigenvalues -- 1.23066 1.23283 1.24152 1.24534 1.25257 + Alpha virt. eigenvalues -- 1.26234 1.26942 1.27387 1.28099 1.28222 + Alpha virt. eigenvalues -- 1.29927 1.31082 1.31212 1.32249 1.33241 + Alpha virt. eigenvalues -- 1.33944 1.34725 1.35189 1.36108 1.36250 + Alpha virt. eigenvalues -- 1.36772 1.37835 1.38319 1.38508 1.38726 + Alpha virt. eigenvalues -- 1.39976 1.40597 1.41014 1.42636 1.42857 + Alpha virt. eigenvalues -- 1.44416 1.44677 1.45537 1.46505 1.47368 + Alpha virt. eigenvalues -- 1.47754 1.49481 1.49673 1.49863 1.50455 + Alpha virt. eigenvalues -- 1.51176 1.51436 1.52023 1.52658 1.53934 + Alpha virt. eigenvalues -- 1.54379 1.55122 1.55531 1.55946 1.56492 + Alpha virt. eigenvalues -- 1.57928 1.58085 1.59084 1.59535 1.60310 + Alpha virt. eigenvalues -- 1.61092 1.61484 1.61850 1.62724 1.63641 + Alpha virt. eigenvalues -- 1.64280 1.64732 1.65675 1.66417 1.66775 + Alpha virt. eigenvalues -- 1.67218 1.68724 1.69275 1.70661 1.71572 + Alpha virt. eigenvalues -- 1.71641 1.72166 1.72243 1.75620 1.75626 + Alpha virt. eigenvalues -- 1.76772 1.77915 1.78407 1.79380 1.79901 + Alpha virt. eigenvalues -- 1.81225 1.81815 1.84146 1.84493 1.85861 + Alpha virt. eigenvalues -- 1.86356 1.87347 1.88042 1.90941 1.91993 + Alpha virt. eigenvalues -- 1.92478 1.93064 1.93446 1.94894 1.96004 + Alpha virt. eigenvalues -- 1.96735 1.97749 1.99700 2.00363 2.00759 + Alpha virt. eigenvalues -- 2.01808 2.03464 2.04426 2.05343 2.05534 + Alpha virt. eigenvalues -- 2.08399 2.09096 2.11809 2.12258 2.12814 + Alpha virt. eigenvalues -- 2.13653 2.14942 2.16595 2.17576 2.18564 + Alpha virt. eigenvalues -- 2.20686 2.20961 2.21424 2.23783 2.26565 + Alpha virt. eigenvalues -- 2.27270 2.28171 2.28653 2.30069 2.30528 + Alpha virt. eigenvalues -- 2.32078 2.33018 2.34918 2.36167 2.37011 + Alpha virt. eigenvalues -- 2.37973 2.40286 2.40606 2.41668 2.43054 + Alpha virt. eigenvalues -- 2.43406 2.44158 2.45062 2.45726 2.46997 + Alpha virt. eigenvalues -- 2.49503 2.51501 2.52576 2.54171 2.56388 + Alpha virt. eigenvalues -- 2.57521 2.58643 2.58756 2.60788 2.60999 + Alpha virt. eigenvalues -- 2.61719 2.63205 2.64199 2.64437 2.65741 + Alpha virt. eigenvalues -- 2.66969 2.68122 2.69601 2.70199 2.71311 + Alpha virt. eigenvalues -- 2.71855 2.72273 2.72979 2.73683 2.74238 + Alpha virt. eigenvalues -- 2.75068 2.75383 2.75495 2.77075 2.77287 + Alpha virt. eigenvalues -- 2.77930 2.78880 2.79841 2.80650 2.80828 + Alpha virt. eigenvalues -- 2.82100 2.82594 2.82785 2.84484 2.85152 + Alpha virt. eigenvalues -- 2.85429 2.86165 2.86937 2.88073 2.88443 + Alpha virt. eigenvalues -- 2.88942 2.90039 2.90876 2.92404 2.93154 + Alpha virt. eigenvalues -- 2.93785 2.94746 2.95279 2.95658 2.96264 + Alpha virt. eigenvalues -- 2.96760 2.96862 2.98943 2.99592 2.99957 + Alpha virt. eigenvalues -- 3.01257 3.01666 3.02612 3.02989 3.04429 + Alpha virt. eigenvalues -- 3.04507 3.04912 3.05137 3.06062 3.06576 + Alpha virt. eigenvalues -- 3.07945 3.08039 3.08373 3.08832 3.09582 + Alpha virt. eigenvalues -- 3.10582 3.11334 3.12226 3.12562 3.12976 + Alpha virt. eigenvalues -- 3.13432 3.14547 3.15168 3.15558 3.15915 + Alpha virt. eigenvalues -- 3.16602 3.16822 3.17614 3.18096 3.18708 + Alpha virt. eigenvalues -- 3.19025 3.20045 3.20710 3.21354 3.22266 + Alpha virt. eigenvalues -- 3.22876 3.23697 3.23973 3.25174 3.25569 + Alpha virt. eigenvalues -- 3.25831 3.26365 3.27465 3.27842 3.29355 + Alpha virt. eigenvalues -- 3.29633 3.30337 3.30776 3.31167 3.31371 + Alpha virt. eigenvalues -- 3.31767 3.32154 3.33755 3.34938 3.35301 + Alpha virt. eigenvalues -- 3.35556 3.35878 3.36759 3.36994 3.37727 + Alpha virt. eigenvalues -- 3.38144 3.38632 3.39744 3.40469 3.41397 + Alpha virt. eigenvalues -- 3.42419 3.43059 3.43698 3.44045 3.44293 + Alpha virt. eigenvalues -- 3.45135 3.45853 3.46479 3.46861 3.47700 + Alpha virt. eigenvalues -- 3.48848 3.49131 3.51019 3.52086 3.52809 + Alpha virt. eigenvalues -- 3.53210 3.53467 3.54103 3.54479 3.55165 + Alpha virt. eigenvalues -- 3.56284 3.57033 3.58168 3.58685 3.59528 + Alpha virt. eigenvalues -- 3.60497 3.60874 3.61915 3.63035 3.63994 + Alpha virt. eigenvalues -- 3.64215 3.65043 3.65758 3.65800 3.67035 + Alpha virt. eigenvalues -- 3.67722 3.68503 3.69567 3.71226 3.71925 + Alpha virt. eigenvalues -- 3.72440 3.73210 3.73492 3.73951 3.74106 + Alpha virt. eigenvalues -- 3.75285 3.76027 3.77099 3.77442 3.78279 + Alpha virt. eigenvalues -- 3.78696 3.79812 3.80494 3.80941 3.81802 + Alpha virt. eigenvalues -- 3.82025 3.82411 3.83757 3.84546 3.85533 + Alpha virt. eigenvalues -- 3.86110 3.86610 3.86866 3.87629 3.88793 + Alpha virt. eigenvalues -- 3.89364 3.90208 3.90839 3.91498 3.92531 + Alpha virt. eigenvalues -- 3.92917 3.94223 3.94727 3.95494 3.95859 + Alpha virt. eigenvalues -- 3.96970 3.97579 3.99016 4.00074 4.00602 + Alpha virt. eigenvalues -- 4.01047 4.02054 4.02635 4.04689 4.05286 + Alpha virt. eigenvalues -- 4.06138 4.06579 4.06860 4.07594 4.07746 + Alpha virt. eigenvalues -- 4.08615 4.08808 4.09330 4.10306 4.10663 + Alpha virt. eigenvalues -- 4.11427 4.11848 4.13786 4.14226 4.15533 + Alpha virt. eigenvalues -- 4.16198 4.16333 4.16916 4.17485 4.18130 + Alpha virt. eigenvalues -- 4.19467 4.20154 4.20521 4.20911 4.21405 + Alpha virt. eigenvalues -- 4.21904 4.22766 4.23586 4.24294 4.24844 + Alpha virt. eigenvalues -- 4.25102 4.25930 4.26971 4.28149 4.28666 + Alpha virt. eigenvalues -- 4.29705 4.30283 4.31999 4.33099 4.33305 + Alpha virt. eigenvalues -- 4.34102 4.35155 4.35859 4.37085 4.38239 + Alpha virt. eigenvalues -- 4.38270 4.39647 4.41747 4.43701 4.44412 + Alpha virt. eigenvalues -- 4.45302 4.45891 4.46613 4.48201 4.48968 + Alpha virt. eigenvalues -- 4.49627 4.52185 4.53628 4.55792 4.56946 + Alpha virt. eigenvalues -- 4.58125 4.59088 4.59925 4.60967 4.61598 + Alpha virt. eigenvalues -- 4.62968 4.63846 4.64461 4.65263 4.65753 + Alpha virt. eigenvalues -- 4.66783 4.68000 4.68891 4.70014 4.70267 + Alpha virt. eigenvalues -- 4.71700 4.72165 4.72730 4.73268 4.73994 + Alpha virt. eigenvalues -- 4.74899 4.76970 4.78453 4.78989 4.79622 + Alpha virt. eigenvalues -- 4.80344 4.82681 4.82942 4.84229 4.86328 + Alpha virt. eigenvalues -- 4.87581 4.88046 4.89455 4.89746 4.90811 + Alpha virt. eigenvalues -- 4.90996 4.92545 4.93393 4.95093 4.95700 + Alpha virt. eigenvalues -- 4.97145 4.97739 5.00046 5.01064 5.02013 + Alpha virt. eigenvalues -- 5.02625 5.04034 5.07648 5.09523 5.10192 + Alpha virt. eigenvalues -- 5.10319 5.11915 5.13083 5.14347 5.15232 + Alpha virt. eigenvalues -- 5.15685 5.17545 5.18698 5.20283 5.20679 + Alpha virt. eigenvalues -- 5.22430 5.23476 5.24844 5.25986 5.26602 + Alpha virt. eigenvalues -- 5.29019 5.29816 5.30252 5.31176 5.31540 + Alpha virt. eigenvalues -- 5.31976 5.32403 5.33824 5.34365 5.35538 + Alpha virt. eigenvalues -- 5.36254 5.36734 5.38336 5.39371 5.40071 + Alpha virt. eigenvalues -- 5.41922 5.42377 5.42754 5.44271 5.45028 + Alpha virt. eigenvalues -- 5.47074 5.48107 5.49409 5.49893 5.50746 + Alpha virt. eigenvalues -- 5.52130 5.53904 5.54683 5.57171 5.58299 + Alpha virt. eigenvalues -- 5.59105 5.60156 5.60767 5.61115 5.63623 + Alpha virt. eigenvalues -- 5.64792 5.65181 5.67106 5.68525 5.69356 + Alpha virt. eigenvalues -- 5.71727 5.73825 5.75670 5.77931 5.78212 + Alpha virt. eigenvalues -- 5.83106 5.85053 5.92533 5.93760 5.99428 + Alpha virt. eigenvalues -- 6.01621 6.03719 6.04339 6.07973 6.12712 + Alpha virt. eigenvalues -- 6.14215 6.16199 6.21089 6.28516 6.30259 + Alpha virt. eigenvalues -- 6.33763 6.43410 6.44904 6.50732 6.52227 + Alpha virt. eigenvalues -- 6.54528 6.57891 6.61178 6.73969 6.82309 + Alpha virt. eigenvalues -- 6.85811 6.88303 6.92818 6.97341 7.03639 + Alpha virt. eigenvalues -- 7.11924 7.15728 7.22660 7.25330 7.32659 + Alpha virt. eigenvalues -- 7.63622 7.68874 22.93506 23.18252 23.20036 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0.467221 + 25 C -0.022396 -0.098241 0.255988 0.005087 0.006702 -0.002028 + 26 C 0.000247 0.000911 -0.002959 -0.023780 -0.027013 0.423318 + 27 C 0.002584 0.015006 -0.039833 -0.000475 -0.026427 0.007170 + 28 C 0.005405 0.006008 -0.055516 -0.026752 -0.001081 0.007040 + 29 C -0.000278 -0.003203 0.014556 0.417081 0.004150 -0.030764 + 30 C -0.001573 -0.001178 0.010814 0.003445 0.419323 -0.031742 + 31 H 0.000811 0.000326 0.008187 0.000027 -0.003120 -0.000079 + 32 H 0.000120 0.016506 -0.006939 -0.001678 0.000034 -0.000138 + 33 H -0.000473 -0.002981 0.000678 0.000000 0.000000 0.000000 + 34 C -0.000211 -0.001854 0.005539 0.000002 0.000000 -0.000000 + 35 H -0.000019 0.002917 0.002272 0.000000 0.000000 -0.000000 + 36 H 0.000010 0.001248 -0.000429 -0.000000 -0.000000 0.000000 + 37 H -0.000005 -0.000932 -0.000403 0.000000 0.000000 -0.000000 + 25 26 27 28 29 30 + 1 H 0.007639 -0.000160 -0.000267 -0.002878 0.000164 0.000042 + 2 C 0.028396 0.000325 0.010377 -0.004711 -0.005552 -0.000824 + 3 C 0.006011 -0.000274 -0.007483 -0.004692 0.001931 0.000570 + 4 N -0.004422 -0.000078 -0.006133 0.002001 0.000684 0.000648 + 5 C -0.010412 0.000389 0.004092 0.002547 -0.000568 -0.000968 + 6 C 0.004599 -0.000064 -0.002858 -0.000228 0.000031 -0.000226 + 7 C -0.016971 0.001332 0.001941 0.002797 0.000428 -0.003124 + 8 C 0.010390 -0.001105 -0.003105 -0.016259 0.000018 0.002172 + 9 H 0.002109 0.002016 0.002176 -0.002084 -0.005517 -0.001856 + 10 H -0.000157 -0.000001 0.000091 -0.000028 0.000003 0.000019 + 11 C 0.004272 -0.000142 -0.001391 -0.000962 0.000182 0.000319 + 12 H -0.000011 -0.000000 0.000116 0.000004 0.000000 -0.000018 + 13 H -0.000034 0.000004 -0.000010 0.000022 -0.000003 -0.000023 + 14 H 0.000056 0.000012 0.000244 -0.000093 0.000008 0.000250 + 15 H -0.001197 0.000385 0.009385 0.000675 -0.000466 -0.004987 + 16 H -0.000234 -0.000020 -0.000337 -0.000138 0.000282 0.000067 + 17 O 0.000320 -0.000001 0.000099 -0.000006 0.000001 -0.000027 + 18 O -0.009962 -0.000070 0.003464 -0.002028 0.000127 0.002470 + 19 H -0.022396 0.000247 0.002584 0.005405 -0.000278 -0.001573 + 20 O -0.098241 0.000911 0.015006 0.006008 -0.003203 -0.001178 + 21 N 0.255988 -0.002959 -0.039833 -0.055516 0.014556 0.010814 + 22 H 0.005087 -0.023780 -0.000475 -0.026752 0.417081 0.003445 + 23 H 0.006702 -0.027013 -0.026427 -0.001081 0.004150 0.419323 + 24 H -0.002028 0.423318 0.007170 0.007040 -0.030764 -0.031742 + 25 C 5.516401 -0.097255 0.164713 0.248859 0.025873 0.015668 + 26 C -0.097255 4.944741 0.012374 0.000383 0.463577 0.446869 + 27 C 0.164713 0.012374 5.282681 0.115470 -0.146228 0.382870 + 28 C 0.248859 0.000383 0.115470 5.200983 0.385292 -0.130510 + 29 C 0.025873 0.463577 -0.146228 0.385292 5.008722 0.019272 + 30 C 0.015668 0.446869 0.382870 -0.130510 0.019272 5.020237 + 31 H -0.079127 0.007977 0.428536 0.010267 -0.005135 -0.011140 + 32 H -0.042674 0.003932 0.008200 0.422465 -0.015513 -0.002293 + 33 H 0.000176 -0.000001 -0.000096 -0.000017 0.000006 0.000002 + 34 C -0.000628 -0.000014 -0.000346 0.000341 0.000065 0.000023 + 35 H -0.001658 -0.000001 -0.000102 0.000784 0.000199 0.000007 + 36 H 0.000145 0.000000 0.000013 0.000003 -0.000023 -0.000001 + 37 H 0.000175 -0.000000 0.000007 -0.000089 -0.000001 -0.000000 + 31 32 33 34 35 36 + 1 H -0.000008 -0.004686 0.002227 -0.011951 -0.004716 -0.001923 + 2 C 0.000727 -0.000151 -0.025527 0.260296 -0.048114 -0.045713 + 3 C -0.001657 -0.001889 0.426426 -0.047875 0.006828 -0.005166 + 4 N -0.001313 0.000480 -0.023317 0.002826 0.000001 -0.000112 + 5 C 0.008771 0.000117 -0.002190 -0.000048 -0.000037 0.000024 + 6 C -0.002219 -0.000022 0.001210 0.000060 -0.000004 0.000003 + 7 C 0.001415 0.000083 -0.000486 0.000002 0.000024 -0.000018 + 8 C -0.000760 0.000225 0.005777 -0.000801 0.000171 -0.000160 + 9 H 0.001049 -0.000820 -0.000492 0.000322 -0.000257 0.000132 + 10 H 0.000002 0.000002 0.000007 -0.000049 0.000010 -0.000012 + 11 C -0.003228 -0.000056 -0.003341 0.000031 0.000001 0.000000 + 12 H -0.000031 0.000000 -0.000023 -0.000001 0.000000 0.000000 + 13 H 0.000020 0.000000 -0.000004 0.000002 0.000000 -0.000000 + 14 H 0.000035 0.000000 0.000022 -0.000001 0.000000 0.000000 + 15 H -0.002465 -0.000006 0.000015 -0.000003 -0.000001 0.000000 + 16 H -0.000055 0.000045 0.000104 -0.000105 0.000079 -0.000124 + 17 O -0.001090 -0.000000 -0.000101 0.000000 0.000000 -0.000000 + 18 O 0.012113 -0.000111 0.000300 0.000144 -0.000004 -0.000001 + 19 H 0.000811 0.000120 -0.000473 -0.000211 -0.000019 0.000010 + 20 O 0.000326 0.016506 -0.002981 -0.001854 0.002917 0.001248 + 21 N 0.008187 -0.006939 0.000678 0.005539 0.002272 -0.000429 + 22 H 0.000027 -0.001678 0.000000 0.000002 0.000000 -0.000000 + 23 H -0.003120 0.000034 0.000000 0.000000 0.000000 -0.000000 + 24 H -0.000079 -0.000138 0.000000 -0.000000 -0.000000 0.000000 + 25 C -0.079127 -0.042674 0.000176 -0.000628 -0.001658 0.000145 + 26 C 0.007977 0.003932 -0.000001 -0.000014 -0.000001 0.000000 + 27 C 0.428536 0.008200 -0.000096 -0.000346 -0.000102 0.000013 + 28 C 0.010267 0.422465 -0.000017 0.000341 0.000784 0.000003 + 29 C -0.005135 -0.015513 0.000006 0.000065 0.000199 -0.000023 + 30 C -0.011140 -0.002293 0.000002 0.000023 0.000007 -0.000001 + 31 H 0.454743 0.000146 -0.000015 -0.000007 -0.000002 0.000000 + 32 H 0.000146 0.443582 -0.000026 -0.000982 0.000800 -0.000007 + 33 H -0.000015 -0.000026 0.467777 -0.004218 0.000273 -0.000027 + 34 C -0.000007 -0.000982 -0.004218 4.883864 0.408968 0.425807 + 35 H -0.000002 0.000800 0.000273 0.408968 0.564612 -0.029791 + 36 H 0.000000 -0.000007 -0.000027 0.425807 -0.029791 0.538078 + 37 H 0.000000 -0.000002 0.001737 0.429518 -0.027104 -0.021634 + 37 + 1 H 0.004706 + 2 C -0.042722 + 3 C -0.007547 + 4 N 0.000247 + 5 C 0.000063 + 6 C -0.000005 + 7 C -0.000004 + 8 C 0.000020 + 9 H -0.000025 + 10 H 0.000021 + 11 C -0.000023 + 12 H -0.000000 + 13 H 0.000000 + 14 H -0.000000 + 15 H 0.000000 + 16 H -0.000002 + 17 O 0.000000 + 18 O -0.000023 + 19 H -0.000005 + 20 O -0.000932 + 21 N -0.000403 + 22 H 0.000000 + 23 H 0.000000 + 24 H -0.000000 + 25 C 0.000175 + 26 C -0.000000 + 27 C 0.000007 + 28 C -0.000089 + 29 C -0.000001 + 30 C -0.000000 + 31 H 0.000000 + 32 H -0.000002 + 33 H 0.001737 + 34 C 0.429518 + 35 H -0.027104 + 36 H -0.021634 + 37 H 0.547686 + Mulliken charges: + 1 + 1 H 0.175701 + 2 C -0.144765 + 3 C 0.030835 + 4 N -0.070266 + 5 C -0.117287 + 6 C -0.221504 + 7 C -0.249908 + 8 C -0.214333 + 9 H 0.147041 + 10 H 0.149893 + 11 C 0.332982 + 12 H 0.140120 + 13 H 0.133436 + 14 H 0.139075 + 15 H 0.137910 + 16 H 0.186095 + 17 O -0.456787 + 18 O -0.467992 + 19 H 0.256080 + 20 O -0.296048 + 21 N 0.080448 + 22 H 0.165708 + 23 H 0.169629 + 24 H 0.164439 + 25 C 0.083831 + 26 C -0.155855 + 27 C -0.216520 + 28 C -0.163278 + 29 C -0.129402 + 30 C -0.134596 + 31 H 0.176300 + 32 H 0.181256 + 33 H 0.156599 + 34 C -0.348718 + 35 H 0.123863 + 36 H 0.139677 + 37 H 0.116340 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 C 0.030936 + 3 C 0.187434 + 4 N -0.070266 + 5 C 0.032607 + 6 C 0.052052 + 7 C 0.027076 + 8 C 0.118803 + 11 C 0.332982 + 17 O -0.456787 + 18 O -0.467992 + 20 O -0.296048 + 21 N 0.336528 + 25 C 0.083831 + 26 C 0.008584 + 27 C -0.040220 + 28 C 0.017978 + 29 C 0.036306 + 30 C 0.035033 + 34 C 0.031161 + APT charges: + 1 + 1 H 0.083064 + 2 C -0.579193 + 3 C 0.335539 + 4 N -0.415517 + 5 C 0.284529 + 6 C 0.084107 + 7 C 0.057055 + 8 C 0.181575 + 9 H 0.012181 + 10 H -0.025518 + 11 C 1.370483 + 12 H 0.026724 + 13 H -0.026178 + 14 H 0.007346 + 15 H -0.004527 + 16 H -0.028419 + 17 O -1.126904 + 18 O -1.220469 + 19 H 0.756510 + 20 O 0.412280 + 21 N -0.538681 + 22 H 0.054853 + 23 H 0.062455 + 24 H 0.062940 + 25 C 0.226223 + 26 C -0.085734 + 27 C -0.114480 + 28 C -0.067086 + 29 C -0.104740 + 30 C -0.006941 + 31 H 0.099382 + 32 H 0.105594 + 33 H 0.073531 + 34 C 0.071030 + 35 H -0.003232 + 36 H -0.019557 + 37 H -0.000225 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 2 C -0.496129 + 3 C 0.409070 + 4 N -0.415517 + 5 C 0.259011 + 6 C 0.084653 + 7 C 0.059873 + 8 C 0.165337 + 11 C 1.370483 + 17 O -1.126904 + 18 O -1.220469 + 20 O 0.412280 + 21 N 0.217828 + 25 C 0.226223 + 26 C -0.022794 + 27 C -0.015097 + 28 C 0.038508 + 29 C -0.049887 + 30 C 0.055514 + 34 C 0.048016 + Electronic spatial extent (au): = 4640.9510 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -6.5334 Y= 4.0809 Z= 8.2322 Tot= 11.2742 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -119.6134 YY= -105.6073 ZZ= -121.3108 + XY= 17.7972 XZ= 11.6047 YZ= -6.0582 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.1029 YY= 9.9032 ZZ= -5.8003 + XY= 17.7972 XZ= 11.6047 YZ= -6.0582 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -93.8851 YYY= 24.5194 ZZZ= 23.5885 XYY= -30.3950 + XXY= 48.2105 XXZ= 59.6020 XZZ= -9.3206 YZZ= 9.5438 + YYZ= 15.6510 XYZ= -26.1172 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3295.1875 YYYY= -1943.8468 ZZZZ= -929.1353 XXXY= 202.2465 + XXXZ= 29.1845 YYYX= 76.7511 YYYZ= -10.0055 ZZZX= 44.2283 + ZZZY= -31.8185 XXYY= -906.4919 XXZZ= -763.8027 YYZZ= -524.5028 + XXYZ= -99.3137 YYXZ= 21.9708 ZZXY= 17.9200 + N-N= 1.533361742970D+03 E-N=-5.116383072002D+03 KE= 8.751826441067D+02 + Exact polarizability: 336.985 42.338 307.981 17.803 20.727 208.709 + Approx polarizability: 300.832 29.157 296.421 14.294 19.697 225.635 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45893 LenP2D= 93767. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -426.4145 -12.3514 -0.0001 0.0008 0.0010 3.2148 + Low frequencies --- 6.6596 39.8343 50.5338 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 418.8071132 297.1340989 122.1888158 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -426.4133 38.9640 50.3832 + Red. masses -- 2.9965 6.9478 3.9837 + Frc consts -- 0.3210 0.0062 0.0060 + IR Inten -- 1383.5036 3.2661 3.6965 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.04 0.04 0.07 -0.05 -0.10 -0.04 -0.05 -0.12 0.02 + 2 6 0.11 0.08 0.19 -0.05 -0.08 -0.02 -0.06 -0.04 0.06 + 3 6 -0.02 0.07 0.05 -0.01 -0.04 0.02 -0.03 0.01 0.02 + 4 7 -0.04 -0.03 -0.03 0.03 -0.03 0.03 0.02 -0.00 -0.03 + 5 6 -0.03 0.02 0.01 0.07 0.01 0.03 0.05 0.04 -0.06 + 6 6 -0.00 -0.00 -0.00 0.04 -0.06 -0.04 0.18 0.13 0.02 + 7 6 -0.00 0.00 0.01 0.04 -0.08 -0.07 0.20 -0.00 0.05 + 8 6 0.01 0.01 0.01 0.03 -0.08 0.00 0.06 -0.05 -0.02 + 9 1 0.00 -0.00 0.06 0.03 -0.07 0.00 0.06 -0.17 -0.04 + 10 1 -0.01 0.00 0.01 0.05 0.03 0.11 0.01 0.10 -0.18 + 11 6 -0.01 0.03 0.06 0.14 0.09 -0.00 -0.03 -0.07 -0.00 + 12 1 0.00 -0.00 0.00 0.05 -0.04 -0.08 0.27 0.16 0.07 + 13 1 0.00 0.01 -0.02 0.03 -0.12 -0.00 0.15 0.25 -0.02 + 14 1 0.01 -0.01 0.01 0.03 -0.13 -0.09 0.26 0.03 0.07 + 15 1 -0.01 0.01 0.01 0.05 -0.04 -0.11 0.25 -0.09 0.08 + 16 1 0.02 0.01 0.02 0.03 -0.12 0.03 -0.01 -0.00 -0.04 + 17 8 -0.07 0.04 -0.05 0.27 0.29 -0.09 -0.08 -0.14 0.02 + 18 8 -0.09 0.02 0.00 0.02 -0.08 0.06 -0.04 -0.07 0.00 + 19 1 0.80 -0.38 -0.00 0.03 -0.15 0.07 -0.00 -0.01 0.00 + 20 8 -0.05 -0.14 -0.14 0.06 -0.11 -0.03 0.01 0.01 0.00 + 21 7 0.11 -0.07 -0.04 0.01 -0.11 0.02 0.00 0.01 -0.00 + 22 1 0.01 0.01 -0.00 -0.07 0.23 -0.11 -0.11 0.07 -0.22 + 23 1 -0.01 -0.01 0.00 -0.25 0.06 0.15 0.01 0.04 0.11 + 24 1 0.01 0.01 -0.00 -0.21 0.23 0.03 -0.07 0.07 -0.08 + 25 6 0.02 -0.01 -0.01 -0.04 -0.02 0.02 -0.01 0.02 -0.02 + 26 6 0.01 0.01 -0.01 -0.16 0.15 0.02 -0.05 0.06 -0.06 + 27 6 0.00 -0.00 0.00 -0.12 -0.03 0.10 0.02 0.02 0.06 + 28 6 0.02 0.00 -0.01 -0.02 0.06 -0.05 -0.05 0.04 -0.12 + 29 6 0.01 0.01 -0.01 -0.08 0.16 -0.05 -0.07 0.06 -0.14 + 30 6 -0.00 -0.01 0.00 -0.18 0.06 0.10 -0.01 0.04 0.04 + 31 1 -0.00 -0.01 0.00 -0.14 -0.10 0.15 0.05 0.01 0.14 + 32 1 0.03 0.00 -0.00 0.04 0.06 -0.11 -0.07 0.04 -0.18 + 33 1 -0.01 0.04 0.04 -0.02 -0.01 0.03 -0.04 0.07 0.04 + 34 6 0.01 0.04 0.03 -0.09 -0.08 -0.04 -0.11 -0.02 0.14 + 35 1 0.02 -0.07 -0.03 -0.09 -0.12 -0.05 -0.11 -0.02 0.14 + 36 1 -0.04 0.15 -0.06 -0.13 -0.08 -0.04 -0.15 -0.08 0.18 + 37 1 0.01 0.02 0.02 -0.10 -0.06 -0.03 -0.11 0.05 0.17 + 4 5 6 + A A A + Frequencies -- 62.4692 80.6170 95.2497 + Red. masses -- 4.8789 3.8191 9.8590 + Frc consts -- 0.0112 0.0146 0.0527 + IR Inten -- 0.8032 2.4132 6.5642 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.15 -0.12 -0.08 0.04 0.06 0.01 -0.01 -0.05 -0.01 + 2 6 -0.12 -0.07 -0.01 0.06 0.02 0.01 -0.03 -0.05 -0.03 + 3 6 -0.09 -0.04 0.03 0.03 -0.01 0.00 -0.00 -0.02 0.00 + 4 7 -0.09 -0.05 -0.01 -0.01 -0.02 0.01 0.04 -0.01 0.05 + 5 6 -0.06 -0.02 0.01 -0.02 -0.04 -0.00 0.04 0.00 0.04 + 6 6 -0.06 -0.03 0.00 -0.06 -0.08 -0.04 0.04 -0.03 -0.00 + 7 6 -0.06 -0.08 -0.06 -0.06 -0.01 0.00 0.05 -0.03 0.01 + 8 6 -0.11 -0.10 -0.06 -0.01 0.01 0.02 0.06 -0.02 0.06 + 9 1 -0.10 -0.13 -0.10 -0.01 0.05 0.04 0.06 0.00 0.08 + 10 1 -0.07 0.01 0.04 -0.01 -0.06 0.04 0.04 0.00 0.05 + 11 6 0.00 -0.00 0.00 -0.01 0.03 -0.04 0.04 0.10 -0.01 + 12 1 -0.01 -0.00 0.01 -0.12 -0.10 -0.08 0.03 -0.03 -0.05 + 13 1 -0.11 -0.02 0.03 -0.01 -0.14 -0.04 0.06 -0.07 0.01 + 14 1 -0.09 -0.10 -0.07 -0.05 -0.00 0.01 0.05 -0.06 -0.01 + 15 1 -0.01 -0.09 -0.09 -0.11 0.00 0.02 0.03 0.01 -0.01 + 16 1 -0.17 -0.11 -0.04 0.03 -0.00 0.02 0.09 -0.04 0.07 + 17 8 -0.00 -0.02 0.05 -0.01 0.04 -0.06 -0.18 -0.19 0.05 + 18 8 0.06 0.04 -0.05 0.01 0.08 -0.03 0.29 0.54 -0.16 + 19 1 0.04 0.02 -0.10 -0.03 0.05 0.01 0.16 0.00 -0.02 + 20 8 0.04 0.02 -0.11 -0.02 0.02 0.03 0.01 -0.11 0.01 + 21 7 0.03 0.02 -0.13 -0.02 0.02 0.04 0.03 -0.11 0.03 + 22 1 0.15 0.10 0.10 -0.21 -0.06 -0.34 -0.00 0.12 -0.03 + 23 1 0.16 0.06 0.26 0.22 -0.02 0.34 -0.21 -0.00 0.02 + 24 1 0.23 0.10 0.34 0.01 -0.06 -0.00 -0.17 0.11 -0.04 + 25 6 0.04 0.04 -0.10 -0.01 0.00 0.03 0.01 -0.07 0.04 + 26 6 0.17 0.09 0.20 0.01 -0.04 0.00 -0.12 0.06 -0.01 + 27 6 0.06 0.04 0.00 0.11 0.00 0.19 -0.08 -0.07 0.05 + 28 6 0.06 0.06 -0.08 -0.12 -0.02 -0.16 0.04 -0.01 0.02 + 29 6 0.13 0.09 0.07 -0.12 -0.04 -0.18 -0.03 0.06 -0.00 + 30 6 0.13 0.06 0.16 0.12 -0.02 0.19 -0.14 -0.00 0.02 + 31 1 0.04 0.02 -0.01 0.19 0.02 0.32 -0.11 -0.13 0.06 + 32 1 0.04 0.06 -0.17 -0.21 -0.02 -0.29 0.10 -0.01 0.02 + 33 1 -0.06 0.00 0.10 0.04 -0.04 -0.00 -0.02 -0.02 -0.02 + 34 6 -0.12 -0.05 0.08 0.12 0.03 0.01 -0.10 -0.08 -0.13 + 35 1 -0.09 -0.03 0.02 0.13 0.07 0.01 -0.12 -0.16 -0.12 + 36 1 -0.20 -0.10 0.11 0.15 0.03 0.01 -0.10 -0.01 -0.18 + 37 1 -0.09 0.01 0.15 0.14 -0.01 0.01 -0.13 -0.09 -0.17 + 7 8 9 + A A A + Frequencies -- 143.0707 147.1019 152.2430 + Red. masses -- 2.8641 1.9925 1.7109 + Frc consts -- 0.0345 0.0254 0.0234 + IR Inten -- 9.0575 20.0880 36.7260 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.05 0.11 -0.07 0.01 -0.01 -0.03 0.04 0.02 0.05 + 2 6 0.02 0.03 -0.02 0.02 0.03 0.00 0.03 0.02 0.03 + 3 6 -0.02 -0.04 0.05 0.03 0.05 -0.02 -0.00 0.00 -0.04 + 4 7 -0.03 -0.04 0.04 0.02 0.04 -0.05 -0.00 0.00 -0.04 + 5 6 0.02 0.03 0.04 0.02 0.03 -0.02 0.02 0.02 0.00 + 6 6 0.10 0.05 0.05 -0.03 0.03 -0.01 0.00 0.04 0.02 + 7 6 0.10 -0.09 -0.01 -0.06 0.02 -0.14 -0.01 0.01 -0.05 + 8 6 -0.03 -0.13 -0.02 -0.02 0.03 -0.09 -0.02 0.00 -0.05 + 9 1 -0.03 -0.23 -0.09 -0.01 0.07 -0.09 -0.01 -0.00 -0.07 + 10 1 -0.02 0.09 0.01 0.03 0.02 -0.00 0.01 0.03 0.01 + 11 6 -0.00 0.04 0.04 0.03 -0.02 0.00 0.04 -0.00 0.01 + 12 1 0.21 0.10 0.08 0.01 0.04 0.02 0.04 0.05 0.06 + 13 1 0.02 0.13 0.06 -0.11 0.04 0.03 -0.05 0.07 0.04 + 14 1 0.10 -0.12 -0.03 -0.14 -0.04 -0.19 -0.04 -0.01 -0.06 + 15 1 0.20 -0.13 -0.04 0.00 0.07 -0.22 0.04 0.01 -0.08 + 16 1 -0.14 -0.13 -0.00 -0.01 -0.02 -0.07 -0.04 0.00 -0.05 + 17 8 -0.01 0.03 0.02 0.02 -0.05 0.05 0.04 -0.02 0.05 + 18 8 -0.01 0.06 0.06 0.05 -0.02 -0.01 0.06 0.01 0.01 + 19 1 -0.06 0.03 0.00 -0.04 -0.01 0.02 -0.07 0.01 -0.01 + 20 8 -0.06 0.02 -0.04 0.00 -0.03 0.00 -0.04 -0.02 -0.05 + 21 7 -0.07 0.02 -0.04 0.00 -0.03 0.04 -0.03 -0.02 -0.02 + 22 1 -0.02 -0.04 0.07 -0.02 0.00 -0.00 -0.00 0.00 0.03 + 23 1 0.01 -0.00 -0.00 -0.05 -0.02 0.03 -0.04 -0.02 0.03 + 24 1 0.04 -0.04 0.09 -0.04 0.00 0.01 -0.00 0.00 0.07 + 25 6 -0.07 0.02 -0.05 -0.00 -0.04 0.03 -0.04 -0.03 -0.03 + 26 6 0.01 -0.03 0.05 -0.03 -0.01 0.02 -0.02 -0.01 0.04 + 27 6 -0.05 0.02 -0.05 -0.02 -0.04 0.03 -0.04 -0.03 -0.02 + 28 6 -0.07 -0.00 -0.02 -0.00 -0.02 0.02 -0.03 -0.02 -0.02 + 29 6 -0.03 -0.02 0.03 -0.02 -0.01 0.01 -0.02 -0.01 0.02 + 30 6 -0.01 -0.00 -0.01 -0.03 -0.02 0.03 -0.04 -0.02 0.02 + 31 1 -0.05 0.03 -0.08 -0.02 -0.05 0.04 -0.06 -0.04 -0.03 + 32 1 -0.09 -0.00 -0.02 0.01 -0.02 0.01 -0.02 -0.02 -0.03 + 33 1 0.02 -0.06 0.09 0.05 0.08 0.03 -0.01 -0.00 -0.06 + 34 6 0.19 0.02 -0.09 0.02 0.06 0.10 0.07 0.04 0.10 + 35 1 0.38 0.04 -0.38 0.24 -0.01 -0.29 -0.16 0.24 0.55 + 36 1 -0.04 0.06 -0.12 -0.46 -0.02 0.15 0.60 -0.00 0.15 + 37 1 0.39 -0.05 0.16 0.25 0.23 0.50 -0.16 -0.07 -0.28 + 10 11 12 + A A A + Frequencies -- 157.5724 183.5366 235.6560 + Red. masses -- 2.7269 4.5546 4.0816 + Frc consts -- 0.0399 0.0904 0.1335 + IR Inten -- 46.2527 9.5329 2.5578 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.02 -0.05 -0.05 0.14 -0.12 0.07 0.13 0.09 0.27 + 2 6 -0.00 -0.03 -0.01 0.08 -0.05 0.03 0.07 0.04 0.16 + 3 6 -0.03 -0.05 -0.06 0.11 0.01 -0.05 0.04 0.02 0.06 + 4 7 -0.06 -0.05 -0.05 0.19 0.04 0.07 -0.02 0.00 -0.04 + 5 6 -0.05 -0.05 -0.03 0.12 -0.04 0.07 -0.03 -0.01 -0.05 + 6 6 -0.01 -0.00 0.02 -0.00 -0.10 0.02 -0.02 0.08 0.03 + 7 6 0.02 0.08 0.22 -0.02 0.05 0.02 -0.01 0.05 0.07 + 8 6 -0.00 0.06 0.06 0.12 0.10 0.03 -0.10 0.01 -0.11 + 9 1 -0.01 -0.00 0.09 0.13 0.19 -0.02 -0.08 -0.09 -0.25 + 10 1 -0.07 -0.02 -0.02 0.19 -0.14 0.10 -0.04 -0.00 -0.07 + 11 6 0.02 -0.00 -0.05 0.02 0.00 0.05 0.00 -0.02 -0.05 + 12 1 -0.10 -0.05 0.00 -0.11 -0.15 -0.03 0.01 0.06 0.12 + 13 1 0.12 0.00 -0.07 0.06 -0.22 0.04 -0.03 0.18 -0.01 + 14 1 0.15 0.24 0.33 -0.07 0.06 0.01 0.03 0.17 0.13 + 15 1 -0.09 -0.05 0.39 -0.08 0.12 0.01 0.01 -0.09 0.16 + 16 1 0.02 0.19 -0.02 0.11 0.08 0.05 -0.28 0.09 -0.13 + 17 8 0.07 0.04 -0.03 -0.03 -0.03 -0.04 0.03 0.02 -0.04 + 18 8 0.06 0.03 -0.08 -0.03 0.04 0.13 0.02 -0.01 -0.08 + 19 1 -0.12 0.03 -0.06 -0.03 0.01 0.01 0.04 -0.00 -0.01 + 20 8 -0.01 -0.02 -0.07 -0.05 0.01 -0.04 0.06 -0.01 0.25 + 21 7 -0.03 -0.02 -0.04 -0.09 0.02 -0.11 0.05 -0.02 0.08 + 22 1 0.03 0.02 0.04 -0.02 -0.04 0.06 0.04 0.05 -0.00 + 23 1 -0.06 -0.01 -0.02 0.05 -0.00 0.05 -0.05 -0.02 0.07 + 24 1 -0.02 0.02 0.02 0.14 -0.04 0.26 0.10 0.04 0.27 + 25 6 -0.01 -0.02 -0.02 -0.11 0.02 -0.14 -0.02 -0.05 -0.10 + 26 6 -0.02 0.01 0.01 0.05 -0.03 0.11 0.04 0.02 0.12 + 27 6 -0.03 -0.02 -0.02 -0.08 0.02 -0.14 -0.07 -0.06 -0.11 + 28 6 0.01 -0.01 -0.00 -0.12 -0.00 -0.13 -0.02 -0.03 -0.14 + 29 6 0.01 0.01 0.02 -0.03 -0.02 0.01 0.01 0.02 -0.02 + 30 6 -0.04 -0.01 -0.02 0.01 -0.00 0.00 -0.04 -0.02 0.01 + 31 1 -0.04 -0.03 -0.03 -0.10 0.04 -0.19 -0.11 -0.09 -0.13 + 32 1 0.02 -0.01 0.00 -0.16 -0.00 -0.16 -0.01 -0.03 -0.18 + 33 1 -0.02 -0.06 -0.06 0.06 0.02 -0.11 0.01 0.01 0.01 + 34 6 0.07 0.01 0.14 -0.10 -0.05 0.05 -0.01 -0.03 -0.08 + 35 1 0.22 0.08 -0.07 -0.08 -0.19 -0.05 -0.03 -0.22 -0.12 + 36 1 -0.17 -0.10 0.23 -0.31 -0.07 0.06 -0.05 0.15 -0.21 + 37 1 0.23 0.11 0.40 -0.08 0.11 0.15 -0.03 -0.10 -0.15 + 13 14 15 + A A A + Frequencies -- 249.9294 261.7680 290.7246 + Red. masses -- 3.2183 3.7468 5.6194 + Frc consts -- 0.1184 0.1513 0.2798 + IR Inten -- 139.3535 159.4420 26.9280 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.01 0.18 0.22 0.21 0.02 0.29 -0.09 -0.04 -0.20 + 2 6 -0.02 0.10 0.15 0.13 0.03 0.18 0.01 0.03 -0.04 + 3 6 -0.11 0.01 0.03 0.00 -0.05 -0.09 0.04 0.04 0.08 + 4 7 -0.05 0.01 0.04 -0.03 -0.08 -0.12 -0.03 0.00 -0.01 + 5 6 -0.03 0.04 -0.05 0.02 -0.06 0.00 -0.03 0.00 -0.03 + 6 6 0.01 -0.05 -0.13 -0.00 -0.00 0.06 -0.00 -0.01 -0.04 + 7 6 0.03 -0.03 -0.05 -0.01 -0.02 0.02 0.01 -0.01 0.02 + 8 6 0.11 0.01 0.17 -0.03 -0.03 -0.10 -0.02 -0.01 0.00 + 9 1 0.07 0.13 0.37 -0.03 -0.07 -0.11 -0.02 -0.06 0.02 + 10 1 -0.05 0.06 -0.03 0.00 -0.03 0.04 -0.04 0.01 -0.03 + 11 6 0.02 -0.02 -0.03 0.08 -0.05 0.01 0.02 -0.01 -0.03 + 12 1 -0.04 -0.03 -0.26 0.03 -0.01 0.13 -0.02 -0.01 -0.07 + 13 1 0.09 -0.16 -0.12 -0.05 0.06 0.05 0.04 -0.02 -0.06 + 14 1 0.07 -0.15 -0.10 -0.03 0.05 0.05 0.06 0.03 0.05 + 15 1 -0.06 0.11 -0.10 0.03 -0.09 0.05 -0.02 -0.04 0.07 + 16 1 0.36 -0.08 0.18 -0.07 0.02 -0.12 -0.03 0.00 -0.00 + 17 8 0.06 -0.05 0.14 0.10 -0.04 0.01 0.03 -0.02 0.04 + 18 8 0.07 -0.09 -0.08 0.09 0.02 0.03 0.06 -0.01 -0.08 + 19 1 -0.21 0.09 -0.07 -0.14 0.10 -0.02 -0.02 -0.19 0.09 + 20 8 -0.03 0.01 -0.00 -0.09 0.04 -0.05 0.33 -0.07 -0.13 + 21 7 -0.04 0.02 -0.02 -0.08 0.08 -0.03 0.04 -0.05 0.10 + 22 1 0.01 0.02 -0.01 -0.07 -0.06 0.03 -0.18 -0.22 0.10 + 23 1 -0.02 0.00 0.01 0.09 0.04 -0.02 0.15 0.01 -0.11 + 24 1 0.04 0.02 0.08 -0.05 -0.05 -0.18 0.10 -0.21 0.12 + 25 6 -0.02 -0.02 -0.04 -0.04 0.08 0.06 -0.13 0.15 0.05 + 26 6 0.02 0.01 0.03 -0.02 -0.01 -0.08 0.01 -0.12 0.06 + 27 6 -0.02 -0.01 -0.05 0.05 0.09 0.07 -0.08 0.16 -0.03 + 28 6 -0.02 0.00 -0.05 -0.03 0.05 0.11 -0.22 0.05 0.05 + 29 6 -0.00 0.01 -0.01 -0.04 -0.01 0.03 -0.13 -0.11 0.06 + 30 6 -0.01 0.00 -0.00 0.05 0.04 0.00 0.03 0.01 -0.04 + 31 1 -0.04 -0.02 -0.07 0.09 0.14 0.10 -0.03 0.26 -0.07 + 32 1 -0.01 0.00 -0.08 -0.05 0.05 0.17 -0.35 0.05 0.10 + 33 1 -0.18 -0.02 -0.10 -0.07 -0.11 -0.23 0.12 0.07 0.21 + 34 6 0.01 0.05 -0.05 -0.10 -0.05 -0.07 -0.05 0.03 -0.01 + 35 1 0.04 -0.04 -0.14 -0.14 -0.35 -0.13 -0.11 0.01 0.07 + 36 1 -0.04 0.19 -0.15 -0.25 0.14 -0.21 0.00 0.03 -0.01 + 37 1 0.04 -0.05 -0.04 -0.15 -0.02 -0.12 -0.11 0.07 -0.09 + 16 17 18 + A A A + Frequencies -- 318.3031 355.8051 373.7042 + Red. masses -- 2.3401 3.8824 3.6416 + Frc consts -- 0.1397 0.2896 0.2996 + IR Inten -- 28.9190 101.2285 6.8241 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.03 -0.04 0.09 -0.01 0.01 -0.03 0.02 0.08 -0.24 + 2 6 -0.02 -0.06 0.01 -0.04 -0.01 -0.07 0.09 0.12 -0.14 + 3 6 -0.06 -0.08 -0.11 -0.08 -0.03 -0.15 0.07 0.04 0.04 + 4 7 -0.06 -0.05 -0.06 -0.10 -0.05 -0.18 -0.07 -0.04 -0.02 + 5 6 -0.02 -0.02 0.01 0.03 0.06 0.01 -0.03 -0.09 0.02 + 6 6 -0.01 0.10 0.11 0.02 -0.10 -0.14 0.01 -0.02 0.09 + 7 6 -0.03 0.02 -0.07 0.04 -0.01 0.02 0.01 -0.09 0.02 + 8 6 0.07 0.05 0.10 0.01 -0.02 -0.08 0.02 -0.08 0.09 + 9 1 0.03 0.19 0.31 -0.01 -0.08 0.01 -0.01 -0.04 0.23 + 10 1 -0.05 0.03 -0.02 -0.01 0.11 0.12 -0.05 -0.06 0.01 + 11 6 -0.00 -0.01 0.01 0.06 0.05 0.11 0.03 -0.08 -0.02 + 12 1 0.15 0.13 0.30 -0.15 -0.11 -0.39 0.12 0.01 0.19 + 13 1 -0.19 0.29 0.13 0.21 -0.36 -0.13 -0.08 0.10 0.09 + 14 1 -0.16 -0.16 -0.19 0.15 0.12 0.10 -0.03 -0.15 -0.01 + 15 1 0.05 0.19 -0.26 -0.07 -0.11 0.16 0.06 -0.05 -0.04 + 16 1 0.35 -0.01 0.09 0.07 0.06 -0.13 0.18 -0.11 0.08 + 17 8 -0.01 0.02 -0.07 -0.02 -0.03 0.08 0.05 -0.04 -0.11 + 18 8 -0.01 0.03 0.02 -0.02 0.04 0.17 0.04 0.00 0.00 + 19 1 0.07 -0.05 0.04 0.29 -0.06 0.18 0.02 0.08 0.07 + 20 8 0.06 -0.01 0.05 -0.03 0.00 0.10 -0.12 0.04 -0.02 + 21 7 0.03 -0.01 0.03 0.08 -0.00 0.13 0.04 0.04 0.11 + 22 1 -0.03 -0.02 -0.02 -0.02 -0.01 -0.02 0.01 0.03 -0.03 + 23 1 0.03 0.01 -0.03 -0.01 0.02 -0.08 -0.09 0.00 -0.09 + 24 1 0.06 -0.02 0.05 0.10 -0.00 0.12 0.07 0.02 0.15 + 25 6 -0.00 0.03 0.01 0.02 0.03 0.03 0.03 -0.02 0.04 + 26 6 0.03 -0.00 0.02 0.05 0.01 0.05 0.03 0.01 0.07 + 27 6 -0.01 0.03 -0.03 -0.01 0.03 -0.04 -0.01 -0.02 -0.04 + 28 6 -0.03 0.02 -0.02 -0.03 0.02 -0.05 -0.02 -0.01 -0.07 + 29 6 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.02 + 30 6 0.02 0.01 -0.02 0.00 0.02 -0.05 -0.04 0.00 -0.04 + 31 1 -0.01 0.05 -0.06 -0.02 0.05 -0.07 -0.04 -0.04 -0.08 + 32 1 -0.05 0.02 -0.03 -0.06 0.02 -0.08 -0.03 -0.01 -0.15 + 33 1 -0.13 -0.11 -0.23 -0.10 -0.04 -0.20 0.20 -0.04 0.16 + 34 6 0.03 -0.07 0.02 0.00 0.02 0.00 -0.12 0.19 -0.01 + 35 1 0.07 -0.04 -0.03 0.02 0.09 0.00 -0.21 0.09 0.10 + 36 1 0.02 -0.08 0.02 0.01 -0.04 0.05 -0.17 0.07 0.07 + 37 1 0.08 -0.10 0.06 0.02 0.04 0.04 -0.22 0.43 -0.05 + 19 20 21 + A A A + Frequencies -- 380.2208 403.4199 422.3661 + Red. masses -- 4.6251 3.5511 2.9275 + Frc consts -- 0.3939 0.3405 0.3077 + IR Inten -- 9.4881 64.2879 4.5175 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.37 -0.08 0.05 0.10 0.28 0.27 0.04 0.01 0.06 + 2 6 0.24 -0.01 -0.08 -0.02 0.15 0.04 0.01 0.00 0.02 + 3 6 0.16 -0.07 -0.17 -0.14 -0.03 -0.16 -0.01 -0.01 -0.03 + 4 7 -0.03 -0.02 0.02 0.02 0.04 0.10 0.02 0.01 0.02 + 5 6 -0.11 0.02 -0.00 0.03 -0.01 0.04 -0.00 0.00 0.00 + 6 6 0.02 0.01 -0.03 0.01 -0.04 0.03 -0.00 0.00 0.00 + 7 6 0.05 -0.07 -0.02 0.01 -0.05 0.02 -0.00 -0.00 -0.01 + 8 6 -0.01 -0.06 0.04 -0.04 -0.06 0.00 -0.01 -0.00 -0.00 + 9 1 -0.02 -0.09 0.05 -0.02 -0.10 -0.13 0.00 -0.00 -0.03 + 10 1 -0.11 0.01 -0.07 0.04 -0.03 0.06 0.01 -0.01 -0.01 + 11 6 -0.15 0.08 0.04 -0.00 -0.01 -0.01 -0.02 0.01 -0.00 + 12 1 0.09 0.06 -0.05 -0.00 -0.04 -0.01 0.01 0.00 0.01 + 13 1 0.01 0.06 -0.04 0.02 -0.08 0.04 -0.01 0.01 0.00 + 14 1 0.06 -0.11 -0.04 0.02 -0.04 0.03 -0.01 -0.01 -0.01 + 15 1 0.06 -0.05 -0.04 0.03 -0.08 0.04 0.01 -0.01 -0.01 + 16 1 -0.00 -0.09 0.05 -0.20 -0.09 0.05 -0.04 -0.01 0.01 + 17 8 -0.06 0.16 0.23 -0.03 -0.03 -0.12 -0.01 0.01 0.01 + 18 8 -0.07 0.01 -0.09 -0.02 0.02 0.08 -0.01 0.00 -0.01 + 19 1 -0.03 -0.02 -0.12 -0.20 0.01 0.02 -0.06 0.01 0.01 + 20 8 0.05 0.00 0.04 0.19 -0.02 0.01 0.02 -0.01 -0.01 + 21 7 -0.01 -0.00 -0.05 -0.02 -0.03 -0.04 -0.01 -0.01 0.01 + 22 1 -0.01 0.01 -0.04 0.04 0.01 0.00 0.21 -0.00 0.39 + 23 1 0.01 -0.01 0.06 0.02 -0.03 0.11 -0.20 -0.00 -0.37 + 24 1 -0.02 0.01 -0.01 -0.06 0.02 -0.08 0.01 0.01 -0.01 + 25 6 0.01 -0.01 -0.02 -0.01 -0.03 -0.05 -0.00 -0.00 0.00 + 26 6 -0.01 -0.00 -0.00 -0.03 -0.00 -0.04 0.01 0.00 -0.01 + 27 6 -0.01 -0.02 -0.01 0.00 -0.04 0.01 0.11 -0.01 0.19 + 28 6 0.02 -0.02 0.01 0.05 -0.02 0.02 -0.10 0.01 -0.19 + 29 6 -0.00 -0.00 -0.02 0.02 -0.01 -0.01 0.10 0.00 0.17 + 30 6 0.00 -0.01 0.03 0.01 -0.03 0.05 -0.09 -0.00 -0.18 + 31 1 -0.03 -0.03 -0.02 0.01 -0.06 0.04 0.23 0.00 0.41 + 32 1 0.04 -0.01 0.03 0.10 -0.02 0.08 -0.20 0.00 -0.40 + 33 1 0.16 -0.28 -0.29 -0.30 -0.15 -0.46 -0.04 -0.03 -0.09 + 34 6 -0.06 0.01 0.04 -0.04 0.18 0.01 0.00 -0.01 0.00 + 35 1 -0.16 -0.17 0.13 -0.03 0.16 -0.00 0.00 -0.02 -0.01 + 36 1 -0.20 -0.11 0.13 -0.09 0.14 0.04 -0.01 0.00 -0.00 + 37 1 -0.16 0.31 0.02 -0.03 0.23 0.05 0.00 -0.01 0.01 + 22 23 24 + A A A + Frequencies -- 452.8948 491.0234 502.6781 + Red. masses -- 5.2387 3.6349 3.8951 + Frc consts -- 0.6331 0.5164 0.5799 + IR Inten -- 12.0524 532.7615 66.5403 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.05 -0.04 -0.13 -0.04 0.05 0.04 -0.04 0.04 -0.12 + 2 6 0.04 0.01 0.02 -0.08 0.00 -0.04 -0.01 0.02 -0.09 + 3 6 0.06 0.01 0.11 -0.08 0.01 -0.08 0.02 0.02 0.04 + 4 7 -0.13 -0.07 -0.16 0.09 0.03 0.04 -0.03 -0.02 -0.04 + 5 6 -0.01 0.03 -0.01 0.02 -0.05 0.02 -0.01 -0.01 0.00 + 6 6 -0.00 0.01 -0.03 0.01 -0.05 0.06 0.00 -0.01 0.01 + 7 6 0.00 0.02 -0.01 0.00 -0.04 0.01 0.00 -0.01 -0.00 + 8 6 0.04 0.02 0.03 0.04 -0.02 -0.03 0.03 0.01 0.03 + 9 1 -0.01 0.07 0.25 0.06 -0.01 -0.11 0.01 0.03 0.10 + 10 1 -0.07 0.11 0.05 0.08 -0.13 -0.01 -0.01 -0.00 0.00 + 11 6 0.04 0.02 0.04 0.02 -0.03 0.02 0.03 -0.02 0.02 + 12 1 -0.03 0.02 -0.09 0.04 -0.05 0.13 0.01 -0.01 0.01 + 13 1 0.03 -0.05 -0.03 -0.03 0.02 0.06 -0.00 0.00 0.00 + 14 1 0.02 0.00 -0.01 -0.04 -0.00 0.02 -0.01 -0.03 -0.02 + 15 1 -0.03 0.04 -0.01 0.02 -0.05 0.01 0.00 0.02 -0.02 + 16 1 0.30 0.06 -0.04 -0.05 -0.04 0.00 0.13 0.00 0.01 + 17 8 -0.01 -0.02 -0.03 0.02 0.02 0.04 0.02 -0.01 0.00 + 18 8 -0.01 0.03 0.13 0.05 -0.06 -0.14 0.03 -0.01 -0.02 + 19 1 0.05 0.13 -0.08 0.69 -0.14 -0.10 0.20 -0.18 -0.02 + 20 8 0.17 0.17 0.00 -0.08 0.08 0.08 -0.05 -0.11 0.18 + 21 7 0.04 0.15 -0.18 0.16 0.06 -0.11 -0.04 -0.10 -0.05 + 22 1 0.13 0.03 0.14 -0.03 -0.04 0.01 0.15 -0.04 0.39 + 23 1 -0.06 -0.04 0.14 0.03 0.05 -0.05 0.24 0.01 0.30 + 24 1 -0.25 -0.04 -0.06 -0.10 -0.11 0.06 -0.05 0.00 -0.28 + 25 6 0.04 -0.03 -0.15 0.07 0.09 -0.03 -0.18 0.02 -0.21 + 26 6 -0.19 -0.08 0.01 -0.11 -0.08 0.06 -0.02 0.03 -0.18 + 27 6 -0.04 -0.07 0.08 -0.06 0.10 0.04 0.02 0.05 0.01 + 28 6 0.04 -0.14 -0.02 -0.04 -0.05 0.01 -0.04 0.08 0.01 + 29 6 0.02 -0.08 0.07 -0.05 -0.09 0.03 0.05 0.03 0.11 + 30 6 -0.11 -0.03 0.09 -0.06 0.05 0.02 0.11 0.01 0.07 + 31 1 -0.06 -0.22 0.21 -0.09 0.02 0.06 0.18 0.13 0.21 + 32 1 0.02 -0.14 0.05 -0.18 -0.05 0.06 0.07 0.08 0.22 + 33 1 0.18 0.07 0.32 -0.18 0.00 -0.23 0.09 0.04 0.15 + 34 6 -0.01 -0.00 -0.02 0.00 0.04 -0.00 -0.01 0.07 -0.01 + 35 1 -0.06 -0.11 0.01 0.04 0.15 -0.02 -0.03 0.13 0.05 + 36 1 -0.03 0.05 -0.06 0.04 -0.01 0.04 0.01 -0.02 0.07 + 37 1 -0.06 0.01 -0.08 0.05 0.00 0.04 -0.03 0.14 0.00 + 25 26 27 + A A A + Frequencies -- 544.9334 583.4973 586.5217 + Red. masses -- 3.6659 2.1843 4.5539 + Frc consts -- 0.6414 0.4382 0.9230 + IR Inten -- 26.3403 11.7671 19.4294 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.17 0.06 -0.02 -0.05 0.02 -0.03 0.03 -0.07 0.05 + 2 6 -0.10 0.04 0.05 -0.02 0.01 0.01 -0.00 -0.04 0.02 + 3 6 -0.04 0.06 0.03 -0.02 -0.01 0.02 -0.01 0.00 -0.06 + 4 7 0.09 -0.01 -0.16 -0.04 -0.03 -0.02 0.04 0.03 0.05 + 5 6 0.02 -0.13 -0.01 -0.04 -0.11 0.04 -0.02 -0.03 -0.03 + 6 6 -0.01 -0.09 0.11 0.13 -0.09 0.07 -0.01 0.01 -0.01 + 7 6 -0.01 -0.09 0.03 0.09 0.13 -0.04 0.00 -0.02 -0.00 + 8 6 0.19 -0.02 -0.14 -0.04 0.08 -0.02 -0.01 -0.01 0.01 + 9 1 0.16 0.14 0.04 -0.03 -0.13 -0.11 0.01 -0.01 -0.04 + 10 1 0.10 -0.24 -0.07 -0.07 -0.06 -0.13 -0.00 -0.06 -0.07 + 11 6 -0.13 -0.00 0.02 -0.08 -0.09 0.04 -0.03 -0.02 -0.02 + 12 1 0.13 -0.06 0.27 -0.14 -0.18 -0.12 0.03 0.01 0.03 + 13 1 -0.15 0.09 0.11 0.37 -0.27 0.01 -0.03 0.07 -0.03 + 14 1 -0.07 0.16 0.14 -0.23 -0.15 -0.25 0.03 -0.01 0.01 + 15 1 -0.02 -0.24 0.15 0.26 0.37 -0.35 -0.01 -0.03 0.02 + 16 1 0.40 -0.06 -0.16 -0.21 0.20 -0.05 -0.06 -0.03 0.03 + 17 8 -0.02 0.11 0.11 0.02 0.05 0.01 0.01 0.02 0.02 + 18 8 -0.06 0.05 -0.03 0.01 0.03 -0.02 -0.02 0.02 -0.00 + 19 1 -0.20 0.04 -0.01 -0.03 0.01 -0.00 0.01 0.13 0.28 + 20 8 0.06 -0.01 -0.02 0.01 0.01 -0.01 -0.04 0.08 -0.18 + 21 7 -0.05 0.00 0.03 -0.00 0.01 0.01 0.14 0.09 0.33 + 22 1 0.00 0.01 -0.02 0.00 0.00 -0.00 0.23 0.04 0.37 + 23 1 -0.03 -0.02 0.02 -0.01 -0.00 -0.00 0.17 0.01 0.40 + 24 1 0.02 0.03 -0.00 -0.00 0.00 -0.00 -0.07 -0.01 -0.05 + 25 6 -0.02 -0.03 0.01 0.00 -0.00 0.00 -0.05 -0.01 -0.19 + 26 6 0.02 0.02 -0.01 0.00 0.00 -0.00 -0.10 -0.00 -0.09 + 27 6 0.01 -0.04 -0.01 0.00 -0.01 0.00 -0.02 -0.03 -0.07 + 28 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.06 + 29 6 0.01 0.02 -0.01 0.00 0.00 -0.00 0.04 -0.01 0.07 + 30 6 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.03 0.02 0.10 + 31 1 0.01 -0.03 -0.02 -0.00 -0.01 -0.00 0.07 -0.09 0.15 + 32 1 0.05 0.00 -0.03 0.01 -0.00 -0.00 0.16 -0.06 0.23 + 33 1 -0.05 0.23 0.13 -0.00 -0.00 0.05 -0.10 -0.04 -0.21 + 34 6 -0.00 0.06 -0.02 -0.01 0.02 -0.00 0.00 -0.07 0.01 + 35 1 0.03 0.11 -0.06 -0.00 0.02 -0.01 0.04 -0.06 -0.04 + 36 1 0.04 0.13 -0.07 -0.00 0.03 -0.02 0.00 -0.02 -0.03 + 37 1 0.03 -0.06 -0.02 -0.00 0.00 -0.01 0.03 -0.12 0.02 + 28 29 30 + A A A + Frequencies -- 624.6383 641.8945 713.6054 + Red. masses -- 6.3705 4.7668 1.8919 + Frc consts -- 1.4645 1.1572 0.5676 + IR Inten -- 0.6773 43.7049 46.9171 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.02 -0.00 -0.04 -0.00 0.00 -0.03 -0.01 0.03 -0.00 + 2 6 0.00 0.00 -0.00 0.03 0.00 0.01 0.00 0.00 -0.01 + 3 6 -0.01 -0.00 -0.00 -0.02 -0.04 -0.01 -0.01 -0.02 0.02 + 4 7 -0.01 -0.01 -0.01 -0.06 -0.06 -0.08 0.01 -0.02 0.00 + 5 6 0.02 0.02 0.03 0.18 0.15 0.19 0.02 -0.01 -0.01 + 6 6 0.01 -0.01 0.02 0.04 -0.08 0.18 -0.00 0.00 -0.01 + 7 6 -0.00 0.00 0.00 -0.01 0.01 0.04 -0.00 0.01 -0.00 + 8 6 -0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 0.01 0.00 + 9 1 -0.00 0.00 0.00 -0.01 -0.02 0.05 0.00 0.01 -0.01 + 10 1 0.02 0.03 0.06 0.11 0.23 0.47 0.01 -0.00 0.00 + 11 6 0.01 0.03 -0.00 0.07 0.24 -0.09 0.01 0.01 -0.01 + 12 1 -0.01 -0.01 -0.01 -0.12 -0.11 -0.02 0.00 -0.01 0.03 + 13 1 0.02 -0.05 0.03 0.13 -0.35 0.25 -0.01 0.03 -0.01 + 14 1 -0.03 -0.01 -0.01 -0.23 -0.05 -0.03 -0.00 -0.00 -0.01 + 15 1 0.02 0.01 -0.01 0.11 0.08 -0.09 -0.01 0.02 -0.01 + 16 1 0.00 0.01 -0.01 0.06 0.05 -0.06 -0.00 0.02 -0.00 + 17 8 -0.02 -0.00 -0.01 -0.14 -0.02 -0.03 -0.00 -0.00 0.01 + 18 8 0.00 -0.02 -0.02 -0.01 -0.16 -0.18 -0.01 0.00 0.00 + 19 1 -0.00 -0.02 -0.04 -0.18 0.06 -0.11 -0.00 0.00 0.01 + 20 8 0.03 -0.03 0.01 0.00 0.03 -0.03 -0.00 -0.00 -0.00 + 21 7 -0.01 -0.02 -0.02 -0.01 0.03 0.07 0.00 -0.00 0.01 + 22 1 -0.25 0.21 0.12 0.05 -0.02 0.05 0.06 0.01 0.09 + 23 1 -0.07 0.33 0.02 0.02 -0.05 0.08 0.05 0.01 0.08 + 24 1 0.13 -0.24 -0.09 -0.01 0.04 0.00 0.28 -0.01 0.53 + 25 6 0.05 -0.12 -0.02 -0.03 -0.01 -0.00 -0.05 0.00 -0.11 + 26 6 -0.05 0.13 0.03 0.01 0.00 -0.03 0.03 -0.00 0.08 + 27 6 0.28 -0.06 -0.14 -0.03 -0.02 -0.01 0.04 0.01 0.08 + 28 6 -0.10 -0.29 0.05 -0.00 0.03 -0.01 0.04 -0.01 0.07 + 29 6 -0.31 0.08 0.17 0.03 0.00 -0.00 -0.07 -0.00 -0.13 + 30 6 0.09 0.33 -0.05 -0.00 -0.05 0.02 -0.07 0.01 -0.12 + 31 1 0.21 -0.19 -0.12 0.01 0.00 0.03 0.24 -0.00 0.44 + 32 1 0.06 -0.29 -0.06 0.03 0.03 0.02 0.25 -0.00 0.47 + 33 1 0.01 -0.00 0.02 0.03 -0.02 0.07 -0.01 -0.03 0.01 + 34 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 + 35 1 -0.01 0.01 0.01 -0.02 -0.06 0.01 -0.01 0.01 0.00 + 36 1 0.00 -0.00 0.01 -0.02 0.02 -0.01 -0.01 0.00 0.01 + 37 1 -0.00 0.02 -0.00 -0.02 0.02 -0.02 -0.01 0.03 -0.00 + 31 32 33 + A A A + Frequencies -- 715.8661 768.8114 795.8896 + Red. masses -- 4.0993 4.0866 1.8475 + Frc consts -- 1.2377 1.4232 0.6895 + IR Inten -- 36.8425 201.2083 73.9556 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.15 -0.21 0.11 0.08 0.07 0.15 -0.02 0.04 -0.01 + 2 6 -0.01 -0.02 0.02 0.00 0.01 0.01 0.01 0.00 0.00 + 3 6 0.09 0.23 -0.11 0.02 -0.00 0.03 -0.02 -0.04 0.02 + 4 7 -0.08 0.20 -0.04 -0.02 0.01 -0.02 0.01 -0.02 0.01 + 5 6 -0.16 0.08 0.14 -0.00 0.02 0.03 0.01 0.02 0.02 + 6 6 0.01 -0.03 0.07 0.01 0.00 0.03 0.01 0.02 -0.01 + 7 6 0.04 -0.12 0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.02 + 8 6 0.01 -0.04 -0.01 0.00 -0.00 -0.03 0.00 0.00 -0.03 + 9 1 -0.03 -0.04 0.18 -0.02 0.08 0.08 0.00 0.08 0.01 + 10 1 -0.14 0.05 0.03 -0.03 0.06 -0.00 -0.00 0.04 -0.05 + 11 6 -0.05 -0.11 0.09 -0.05 0.00 -0.03 -0.04 -0.04 0.04 + 12 1 -0.02 0.07 -0.29 -0.04 0.01 -0.08 -0.01 0.03 -0.07 + 13 1 0.12 -0.30 0.13 0.06 -0.11 0.05 0.01 -0.05 0.02 + 14 1 -0.02 0.01 0.06 -0.04 0.07 0.03 0.04 0.10 0.03 + 15 1 0.11 -0.22 0.05 0.04 -0.07 0.02 -0.03 -0.06 0.05 + 16 1 0.16 -0.18 0.04 0.13 -0.05 -0.03 0.06 -0.04 -0.01 + 17 8 -0.00 0.01 -0.11 -0.02 0.01 -0.01 -0.01 0.02 -0.02 + 18 8 0.10 -0.03 -0.02 -0.00 0.01 0.03 0.03 -0.01 -0.00 + 19 1 -0.07 0.01 -0.06 -0.52 0.08 -0.05 -0.04 0.01 -0.07 + 20 8 0.01 0.01 0.00 -0.05 -0.13 -0.00 0.00 -0.00 0.00 + 21 7 -0.02 0.00 -0.02 -0.05 -0.10 0.05 -0.01 -0.00 -0.04 + 22 1 -0.01 -0.01 0.03 0.26 0.11 -0.17 0.25 -0.00 0.48 + 23 1 -0.01 -0.02 0.03 0.26 0.25 -0.15 0.25 -0.01 0.47 + 24 1 0.08 0.01 0.12 -0.15 -0.12 0.03 0.25 -0.00 0.46 + 25 6 -0.03 -0.01 -0.02 0.09 0.06 -0.04 0.08 -0.00 0.17 + 26 6 0.02 0.01 0.01 -0.15 -0.10 0.08 -0.05 0.00 -0.10 + 27 6 0.01 -0.02 0.02 -0.02 0.20 0.00 -0.04 0.00 -0.07 + 28 6 -0.00 0.01 0.02 0.12 -0.08 -0.07 -0.04 0.00 -0.07 + 29 6 -0.03 0.01 -0.02 0.16 -0.13 -0.07 -0.01 0.00 -0.01 + 30 6 -0.01 -0.02 -0.03 -0.00 0.24 0.01 -0.00 -0.00 -0.00 + 31 1 0.07 -0.00 0.10 -0.08 0.09 0.02 0.05 0.01 0.08 + 32 1 0.06 0.01 0.10 -0.05 -0.09 -0.02 0.04 0.00 0.08 + 33 1 0.07 0.24 -0.13 0.05 0.00 0.07 -0.00 -0.04 0.03 + 34 6 0.02 -0.12 0.02 0.00 0.00 0.00 0.00 0.01 -0.00 + 35 1 0.09 -0.01 -0.05 -0.01 -0.01 0.01 -0.02 -0.03 0.02 + 36 1 0.10 -0.06 -0.02 -0.02 -0.01 0.01 -0.02 -0.00 0.01 + 37 1 0.10 -0.29 0.06 -0.00 0.02 -0.00 -0.02 0.05 -0.01 + 34 35 36 + A A A + Frequencies -- 804.3891 859.9322 873.6329 + Red. masses -- 2.7848 1.5287 2.0036 + Frc consts -- 1.0616 0.6660 0.9010 + IR Inten -- 5.7113 102.3627 104.7707 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.00 0.17 0.05 0.33 0.28 0.60 0.13 0.10 0.26 + 2 6 0.02 -0.00 -0.02 -0.03 -0.02 -0.06 -0.02 -0.01 -0.02 + 3 6 -0.05 -0.13 0.07 0.04 0.02 0.11 0.03 0.01 0.05 + 4 7 0.01 -0.07 0.05 -0.03 0.01 0.02 -0.03 -0.00 -0.01 + 5 6 0.05 0.07 0.08 -0.04 -0.01 -0.02 -0.05 -0.08 0.01 + 6 6 0.02 0.07 -0.04 0.04 -0.01 0.04 -0.01 -0.06 -0.07 + 7 6 -0.05 0.04 -0.07 -0.01 0.02 -0.01 0.06 0.02 -0.04 + 8 6 0.02 0.02 -0.08 -0.00 -0.00 -0.06 0.03 0.05 -0.00 + 9 1 0.01 0.31 0.05 -0.03 0.17 0.09 0.04 -0.14 -0.09 + 10 1 -0.01 0.15 -0.15 -0.08 0.05 -0.01 -0.02 -0.13 0.17 + 11 6 -0.11 -0.13 0.13 0.04 0.03 -0.07 0.01 0.08 0.09 + 12 1 -0.04 0.11 -0.23 -0.05 -0.04 -0.01 0.25 -0.00 0.20 + 13 1 0.03 -0.17 0.07 0.14 -0.05 -0.00 -0.25 0.27 -0.07 + 14 1 0.13 0.34 0.11 -0.12 0.15 0.03 0.17 0.03 -0.02 + 15 1 -0.11 -0.22 0.18 0.11 -0.10 0.02 -0.12 0.08 0.03 + 16 1 0.26 -0.13 -0.03 0.18 -0.13 -0.01 -0.13 0.15 -0.03 + 17 8 -0.03 0.06 -0.06 0.02 -0.03 0.02 -0.09 0.03 -0.04 + 18 8 0.09 -0.02 -0.05 -0.05 0.02 0.01 0.10 -0.07 0.02 + 19 1 -0.01 0.00 -0.02 0.07 -0.00 0.05 -0.10 0.02 -0.06 + 20 8 -0.01 0.02 -0.02 -0.00 0.01 -0.02 -0.01 0.00 -0.02 + 21 7 0.02 0.01 0.04 0.02 -0.01 -0.02 -0.00 -0.00 0.01 + 22 1 -0.13 -0.01 -0.19 -0.02 -0.02 0.06 -0.12 0.00 -0.24 + 23 1 -0.12 -0.02 -0.18 -0.02 -0.02 -0.00 0.14 0.00 0.24 + 24 1 -0.10 0.01 -0.20 0.02 -0.00 0.01 0.00 -0.01 0.01 + 25 6 -0.04 -0.00 -0.07 0.01 0.00 0.01 -0.00 -0.00 -0.00 + 26 6 0.03 0.01 0.04 0.01 0.01 -0.01 -0.01 -0.00 0.00 + 27 6 0.01 -0.01 0.03 -0.00 -0.01 0.00 -0.02 0.00 -0.04 + 28 6 0.00 0.01 0.03 -0.02 0.01 -0.00 0.02 0.00 0.04 + 29 6 -0.01 0.01 0.01 -0.02 0.01 0.01 0.02 -0.00 0.03 + 30 6 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.02 0.01 -0.03 + 31 1 -0.01 -0.01 -0.02 -0.02 -0.01 -0.04 0.16 0.00 0.29 + 32 1 -0.02 0.01 -0.02 0.01 0.01 0.02 -0.16 -0.00 -0.29 + 33 1 -0.04 -0.19 0.04 -0.12 -0.14 -0.22 -0.05 -0.06 -0.10 + 34 6 0.01 0.02 -0.01 -0.01 -0.02 -0.03 -0.01 0.00 -0.01 + 35 1 -0.06 -0.06 0.06 0.00 0.16 0.03 0.01 0.10 -0.01 + 36 1 -0.07 -0.05 0.04 -0.00 -0.25 0.14 0.01 -0.08 0.05 + 37 1 -0.05 0.18 -0.03 0.03 0.09 0.08 0.02 0.01 0.04 + 37 38 39 + A A A + Frequencies -- 874.3935 891.5553 903.0896 + Red. masses -- 1.4166 2.2587 2.5341 + Frc consts -- 0.6382 1.0578 1.2177 + IR Inten -- 37.0415 26.4848 47.0089 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.05 0.04 0.11 0.26 0.12 0.47 -0.11 0.08 -0.13 + 2 6 -0.01 -0.00 -0.01 -0.04 -0.02 -0.02 0.02 0.00 -0.01 + 3 6 0.01 0.00 0.02 0.05 0.03 0.04 -0.03 -0.05 0.04 + 4 7 -0.01 -0.00 -0.01 0.04 -0.03 -0.12 0.06 -0.02 0.03 + 5 6 -0.02 -0.03 0.01 0.14 0.06 -0.03 -0.18 0.05 -0.03 + 6 6 -0.02 -0.02 -0.03 -0.08 0.08 -0.02 -0.11 0.08 0.02 + 7 6 0.03 0.01 -0.01 -0.03 -0.04 0.09 0.00 -0.02 0.10 + 8 6 0.02 0.02 0.01 -0.02 -0.07 0.10 0.19 -0.05 -0.10 + 9 1 0.03 -0.09 -0.06 0.02 -0.21 -0.10 0.23 -0.13 -0.26 + 10 1 -0.00 -0.06 0.07 0.19 -0.01 -0.12 -0.13 -0.02 0.04 + 11 6 -0.00 0.03 0.05 -0.08 -0.08 0.05 0.04 0.05 0.02 + 12 1 0.11 0.01 0.08 -0.21 0.04 -0.12 -0.25 0.11 -0.27 + 13 1 -0.12 0.12 -0.03 0.02 -0.11 0.00 0.22 -0.02 -0.13 + 14 1 0.08 -0.02 -0.01 0.02 -0.44 -0.09 -0.40 -0.20 -0.07 + 15 1 -0.06 0.06 0.00 -0.02 0.23 -0.13 0.23 0.21 -0.22 + 16 1 -0.08 0.09 -0.02 -0.18 0.16 -0.01 -0.01 0.06 -0.12 + 17 8 -0.04 0.02 -0.02 -0.01 0.04 -0.00 -0.02 -0.01 -0.03 + 18 8 0.05 -0.03 0.00 0.02 0.01 -0.02 0.05 -0.03 0.03 + 19 1 -0.05 0.01 -0.02 -0.03 0.00 -0.01 -0.02 0.01 -0.01 + 20 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 + 21 7 -0.01 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 + 22 1 0.20 0.00 0.35 -0.02 -0.01 -0.02 -0.01 0.00 -0.02 + 23 1 -0.20 0.01 -0.38 0.02 -0.00 0.04 0.01 0.00 0.02 + 24 1 -0.02 -0.00 -0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 + 25 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 + 26 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 27 6 0.04 0.00 0.06 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 + 28 6 -0.04 0.00 -0.07 0.00 0.00 0.00 -0.00 0.00 0.01 + 29 6 -0.02 -0.00 -0.05 -0.00 0.00 0.01 0.00 0.00 0.00 + 30 6 0.03 0.01 0.06 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 + 31 1 -0.24 -0.00 -0.43 0.02 -0.00 0.04 0.00 -0.00 0.01 + 32 1 0.24 0.01 0.44 -0.01 0.00 -0.04 -0.02 0.00 -0.02 + 33 1 -0.02 -0.02 -0.04 -0.03 0.07 -0.06 -0.08 -0.10 -0.05 + 34 6 -0.01 0.00 -0.01 -0.02 0.02 -0.02 0.02 -0.00 -0.01 + 35 1 0.01 0.05 -0.01 0.04 0.22 -0.05 -0.06 -0.12 0.07 + 36 1 0.01 -0.02 0.02 0.05 -0.07 0.05 -0.07 -0.05 0.03 + 37 1 0.01 -0.00 0.01 0.05 -0.02 0.06 -0.05 0.16 -0.04 + 40 41 42 + A A A + Frequencies -- 936.7643 948.6617 960.9489 + Red. masses -- 1.7914 2.4100 1.4633 + Frc consts -- 0.9262 1.2779 0.7962 + IR Inten -- 24.4152 16.1023 18.4683 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.06 0.21 -0.04 -0.01 0.00 0.01 -0.06 0.15 -0.04 + 2 6 0.03 0.03 -0.03 -0.01 -0.01 0.01 0.01 0.03 -0.01 + 3 6 -0.05 0.02 0.04 0.01 -0.01 -0.01 -0.03 0.02 -0.00 + 4 7 -0.04 0.01 -0.01 0.03 -0.01 -0.01 0.01 0.02 -0.01 + 5 6 0.01 0.09 0.06 -0.02 0.02 -0.07 0.02 -0.02 -0.03 + 6 6 0.01 -0.07 -0.00 0.19 -0.04 -0.02 0.00 -0.00 0.00 + 7 6 -0.00 -0.05 -0.00 -0.15 -0.15 0.10 -0.00 -0.00 0.01 + 8 6 0.08 0.07 0.00 -0.07 0.10 -0.00 -0.03 -0.01 0.01 + 9 1 0.12 -0.21 -0.22 -0.04 0.39 -0.08 -0.03 0.04 0.04 + 10 1 -0.04 0.16 0.02 -0.09 0.12 -0.24 0.04 -0.05 -0.04 + 11 6 -0.02 -0.08 -0.04 0.01 0.04 0.03 -0.00 0.01 0.01 + 12 1 0.33 0.10 0.01 0.48 0.15 -0.14 -0.06 -0.05 0.05 + 13 1 -0.30 -0.05 0.18 0.19 0.11 -0.09 0.05 0.02 -0.04 + 14 1 0.04 -0.05 0.01 -0.41 -0.26 0.01 -0.01 -0.04 -0.01 + 15 1 -0.29 0.12 0.05 -0.12 0.00 -0.05 0.06 -0.02 -0.01 + 16 1 -0.26 0.27 -0.05 -0.03 0.19 -0.05 0.02 -0.04 0.02 + 17 8 0.06 -0.02 0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.00 + 18 8 -0.06 0.04 -0.03 0.05 -0.02 0.03 0.02 -0.01 0.01 + 19 1 0.03 -0.01 0.02 -0.03 0.01 -0.01 -0.03 0.02 -0.05 + 20 8 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 21 7 -0.01 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.02 + 22 1 0.02 0.01 -0.01 -0.00 -0.00 0.01 -0.04 0.00 -0.07 + 23 1 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 + 24 1 0.00 0.01 0.02 0.01 -0.00 0.01 -0.24 -0.00 -0.45 + 25 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.00 0.06 + 26 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.00 0.08 + 27 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.01 -0.08 + 28 6 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.05 -0.00 -0.08 + 29 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.01 + 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 31 1 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.25 0.02 0.45 + 32 1 -0.00 -0.01 -0.03 -0.01 0.00 -0.00 0.25 0.00 0.46 + 33 1 -0.12 -0.01 -0.08 0.02 0.03 0.03 -0.04 0.09 0.02 + 34 6 0.05 -0.08 -0.02 -0.01 0.02 0.00 0.04 -0.05 -0.00 + 35 1 -0.09 -0.18 0.16 0.01 0.02 -0.02 -0.06 -0.16 0.10 + 36 1 -0.10 -0.28 0.14 0.01 0.06 -0.03 -0.08 -0.14 0.06 + 37 1 -0.05 0.24 -0.01 0.00 -0.03 -0.00 -0.04 0.13 -0.02 + 43 44 45 + A A A + Frequencies -- 962.3553 983.5053 1000.6139 + Red. masses -- 1.6666 1.2788 1.8145 + Frc consts -- 0.9094 0.7288 1.0704 + IR Inten -- 21.0581 120.1959 29.4905 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.14 -0.30 0.08 0.20 0.18 0.40 -0.12 0.04 -0.12 + 2 6 -0.02 -0.06 0.01 -0.02 -0.00 -0.01 -0.01 -0.01 0.01 + 3 6 0.05 -0.05 0.01 -0.06 -0.05 -0.10 0.02 -0.01 0.04 + 4 7 -0.01 -0.04 0.02 0.02 0.01 0.02 0.03 -0.02 -0.03 + 5 6 -0.05 0.05 0.06 -0.04 -0.01 0.04 -0.02 -0.07 0.12 + 6 6 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.05 0.08 -0.03 + 7 6 -0.00 0.00 -0.02 0.03 -0.01 0.00 0.07 -0.09 0.01 + 8 6 0.07 0.03 -0.02 0.00 0.02 -0.01 -0.07 0.11 -0.02 + 9 1 0.08 -0.10 -0.11 0.01 0.04 -0.01 -0.06 0.40 -0.02 + 10 1 -0.10 0.12 0.07 -0.00 -0.06 0.09 0.09 -0.25 0.36 + 11 6 0.00 -0.03 -0.04 0.00 -0.00 -0.02 0.01 -0.00 -0.03 + 12 1 0.15 0.12 -0.10 0.05 0.06 -0.06 -0.01 0.18 -0.25 + 13 1 -0.11 -0.05 0.09 -0.03 0.02 -0.01 0.07 -0.02 -0.06 + 14 1 -0.02 0.07 0.01 0.06 -0.06 -0.01 0.37 -0.34 -0.05 + 15 1 -0.15 0.06 0.03 0.02 0.02 -0.02 0.22 -0.14 -0.05 + 16 1 -0.07 0.11 -0.05 0.02 0.06 -0.03 0.07 0.16 -0.07 + 17 8 0.03 -0.02 0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 + 18 8 -0.04 0.02 -0.01 -0.02 0.01 0.00 -0.04 0.01 -0.03 + 19 1 0.02 -0.00 0.01 0.01 0.01 0.02 0.03 -0.02 0.02 + 20 8 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 + 21 7 -0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 + 22 1 -0.02 0.00 -0.05 -0.02 -0.02 0.02 0.01 0.01 -0.01 + 23 1 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 + 24 1 -0.12 -0.00 -0.23 0.00 -0.01 -0.00 0.00 0.02 -0.01 + 25 6 0.02 -0.00 0.03 0.01 0.01 -0.01 -0.01 -0.00 0.01 + 26 6 0.02 -0.00 0.04 -0.00 -0.00 0.00 0.01 0.01 -0.00 + 27 6 -0.02 0.00 -0.04 0.00 -0.01 -0.00 -0.01 0.01 0.00 + 28 6 -0.02 -0.00 -0.04 -0.00 0.02 0.00 0.00 -0.02 -0.00 + 29 6 0.00 0.00 0.01 -0.02 0.00 0.01 0.01 -0.00 -0.00 + 30 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 + 31 1 0.13 0.00 0.24 -0.00 -0.02 -0.00 -0.00 0.02 0.01 + 32 1 0.13 0.00 0.24 -0.01 0.02 -0.00 0.02 -0.03 0.00 + 33 1 0.09 -0.18 -0.03 0.38 0.22 0.71 -0.14 -0.04 -0.20 + 34 6 -0.07 0.10 0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 + 35 1 0.12 0.33 -0.21 -0.01 -0.06 0.02 -0.01 0.02 0.02 + 36 1 0.16 0.29 -0.13 -0.05 -0.01 0.01 -0.01 -0.02 0.01 + 37 1 0.08 -0.28 0.05 -0.03 0.05 -0.04 -0.00 0.05 0.00 + 46 47 48 + A A A + Frequencies -- 1016.7202 1022.6171 1034.6144 + Red. masses -- 5.2080 1.3688 1.7331 + Frc consts -- 3.1720 0.8434 1.0930 + IR Inten -- 0.7325 0.8543 106.7269 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.05 -0.01 -0.07 -0.00 -0.00 -0.00 -0.04 -0.06 -0.10 + 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.03 0.07 + 3 6 0.01 0.00 0.02 0.00 -0.00 0.00 -0.03 0.01 -0.04 + 4 7 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.03 0.02 + 5 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 + 6 6 -0.01 0.01 0.00 -0.00 0.00 0.00 0.02 0.02 -0.03 + 7 6 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.03 0.02 0.01 + 8 6 -0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 + 9 1 -0.01 0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 + 10 1 0.01 -0.02 0.03 -0.00 0.00 -0.00 0.04 -0.07 0.07 + 11 6 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.03 -0.01 0.04 + 12 1 -0.00 0.02 -0.03 -0.00 0.00 -0.00 0.03 0.03 -0.03 + 13 1 -0.00 -0.02 0.01 -0.00 -0.01 0.01 0.09 0.09 -0.10 + 14 1 0.06 -0.05 -0.01 0.00 -0.00 -0.00 -0.12 0.06 0.01 + 15 1 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 + 16 1 0.01 0.03 -0.01 -0.00 0.00 -0.00 0.01 -0.09 0.04 + 17 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 + 18 8 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.04 + 19 1 -0.03 0.05 -0.06 -0.02 0.01 -0.02 0.21 -0.11 0.12 + 20 8 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.03 0.02 0.01 + 21 7 0.03 -0.01 -0.01 0.01 -0.00 -0.00 -0.08 0.05 0.02 + 22 1 0.02 -0.14 0.09 0.26 0.01 0.51 0.11 0.02 -0.01 + 23 1 -0.11 0.05 0.05 -0.23 -0.01 -0.45 -0.04 0.04 0.03 + 24 1 -0.26 -0.18 0.06 -0.03 -0.00 -0.07 -0.07 0.07 0.00 + 25 6 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.01 0.04 + 26 6 -0.22 -0.15 0.13 0.01 0.00 0.01 -0.02 0.00 0.02 + 27 6 0.26 -0.21 -0.15 -0.05 0.01 -0.07 0.03 -0.02 -0.02 + 28 6 -0.04 0.38 0.03 0.04 -0.01 0.07 0.01 -0.02 -0.00 + 29 6 0.03 -0.05 -0.03 -0.06 0.01 -0.09 0.06 -0.03 -0.04 + 30 6 -0.01 0.07 0.01 0.04 -0.01 0.08 -0.01 0.04 0.00 + 31 1 0.23 -0.36 -0.06 0.21 0.02 0.39 0.06 0.02 -0.01 + 32 1 -0.25 0.40 0.10 -0.19 -0.01 -0.39 0.02 -0.02 -0.03 + 33 1 -0.06 -0.03 -0.10 -0.00 -0.01 -0.01 0.08 0.08 0.16 + 34 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.07 -0.04 -0.11 + 35 1 -0.01 -0.05 0.01 0.00 -0.00 -0.00 0.01 0.56 0.01 + 36 1 -0.02 0.04 -0.02 -0.00 0.01 -0.00 0.17 -0.49 0.24 + 37 1 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.15 0.06 0.24 + 49 50 51 + A A A + Frequencies -- 1043.5741 1052.4184 1057.6710 + Red. masses -- 1.3379 2.1886 1.6488 + Frc consts -- 0.8585 1.4282 1.0867 + IR Inten -- 2.1189 62.8556 177.0152 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.01 -0.01 -0.02 0.07 0.05 0.12 -0.07 -0.06 -0.12 + 2 6 0.00 0.00 0.01 -0.02 -0.02 -0.04 0.03 0.01 0.06 + 3 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.03 -0.01 + 4 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 + 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.04 -0.06 + 6 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.03 0.06 + 7 6 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.05 -0.05 -0.02 + 8 6 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.06 -0.01 + 9 1 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.15 -0.07 + 10 1 0.00 -0.00 0.00 0.02 -0.04 0.05 -0.12 0.20 -0.27 + 11 6 -0.00 0.00 -0.00 0.02 -0.01 0.02 -0.02 0.02 -0.03 + 12 1 -0.00 0.00 -0.00 0.03 0.02 -0.01 -0.20 -0.16 0.15 + 13 1 0.00 -0.00 0.00 0.03 0.04 -0.04 -0.12 -0.17 0.17 + 14 1 -0.00 -0.00 -0.00 -0.06 0.03 0.00 0.30 -0.16 -0.02 + 15 1 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.07 -0.10 0.01 + 16 1 -0.00 0.00 0.00 0.01 -0.03 0.01 -0.02 0.12 -0.04 + 17 8 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 + 18 8 -0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.00 0.04 + 19 1 -0.02 0.01 -0.02 0.17 -0.10 0.12 -0.21 0.12 -0.15 + 20 8 -0.00 -0.00 0.00 0.01 0.03 -0.01 -0.02 -0.03 0.00 + 21 7 0.00 0.00 -0.00 -0.04 0.00 0.00 0.07 -0.00 -0.01 + 22 1 -0.22 0.03 -0.42 -0.02 -0.39 -0.04 -0.09 -0.19 0.05 + 23 1 -0.23 -0.01 -0.49 -0.42 0.17 0.12 -0.12 0.03 0.07 + 24 1 0.25 -0.01 0.51 0.13 0.13 0.01 0.09 -0.03 -0.05 + 25 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.05 0.01 -0.03 + 26 6 -0.06 -0.01 -0.08 0.10 0.08 -0.07 0.06 0.02 -0.03 + 27 6 -0.01 0.00 -0.04 -0.02 -0.06 -0.01 -0.03 -0.01 0.02 + 28 6 -0.01 0.01 -0.03 -0.06 -0.02 0.03 -0.03 0.02 0.02 + 29 6 0.03 0.01 0.08 0.12 -0.13 -0.06 -0.01 -0.03 0.01 + 30 6 0.05 -0.01 0.08 -0.05 0.16 0.05 -0.02 0.03 0.01 + 31 1 0.15 0.03 0.23 -0.09 -0.30 0.15 -0.12 -0.18 0.05 + 32 1 0.12 0.01 0.17 -0.36 -0.02 0.21 -0.20 0.02 0.11 + 33 1 0.00 0.00 0.01 -0.02 0.01 -0.02 0.05 -0.02 0.07 + 34 6 -0.01 -0.00 -0.01 0.03 0.01 0.04 -0.04 -0.01 -0.06 + 35 1 0.00 0.04 0.00 0.00 -0.21 -0.01 0.00 0.30 0.00 + 36 1 0.01 -0.03 0.02 -0.06 0.18 -0.09 0.09 -0.22 0.11 + 37 1 0.01 0.00 0.02 -0.06 -0.02 -0.09 0.08 0.02 0.13 + 52 53 54 + A A A + Frequencies -- 1064.9464 1104.7079 1112.1325 + Red. masses -- 1.7449 1.9567 1.4364 + Frc consts -- 1.1659 1.4069 1.0467 + IR Inten -- 240.0867 2.3894 62.7335 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.09 -0.02 -0.12 -0.08 0.06 0.03 -0.01 0.00 -0.01 + 2 6 0.01 0.03 0.04 -0.03 -0.05 0.03 -0.00 -0.00 0.00 + 3 6 0.01 0.01 -0.01 0.03 0.01 -0.01 0.00 0.00 -0.00 + 4 7 -0.01 0.01 -0.02 0.07 -0.03 -0.07 0.01 -0.00 -0.01 + 5 6 0.03 -0.06 0.08 -0.08 -0.09 0.01 -0.01 -0.00 -0.00 + 6 6 0.03 0.05 -0.05 0.05 0.08 0.08 0.00 0.00 0.01 + 7 6 -0.04 0.04 0.01 -0.06 0.01 -0.10 -0.01 0.00 -0.01 + 8 6 0.01 -0.06 0.01 0.01 -0.02 0.11 0.00 -0.00 0.01 + 9 1 -0.02 -0.20 0.08 0.06 -0.16 -0.15 0.01 -0.00 -0.02 + 10 1 0.13 -0.22 0.30 -0.10 -0.05 -0.31 -0.01 0.00 -0.03 + 11 6 -0.04 -0.01 -0.05 0.05 0.08 -0.03 0.01 0.01 0.01 + 12 1 0.24 0.23 -0.24 -0.02 0.19 -0.35 -0.01 0.00 -0.02 + 13 1 0.08 0.10 -0.10 0.05 -0.33 0.27 0.01 -0.02 0.02 + 14 1 -0.29 0.18 0.03 0.24 0.19 0.05 0.03 0.01 0.00 + 15 1 -0.11 0.10 0.00 -0.29 -0.09 0.13 -0.02 -0.01 0.01 + 16 1 0.01 -0.08 0.02 -0.22 0.01 0.12 -0.02 -0.00 0.01 + 17 8 0.00 0.00 0.01 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 + 18 8 -0.02 0.01 0.02 0.00 -0.02 0.01 -0.00 -0.00 -0.01 + 19 1 -0.31 0.16 -0.23 0.04 -0.01 0.06 0.10 -0.04 0.08 + 20 8 -0.02 -0.04 0.01 0.00 0.00 -0.00 0.01 0.03 -0.00 + 21 7 0.09 -0.01 -0.02 -0.01 0.00 0.00 -0.02 0.01 0.00 + 22 1 -0.12 -0.14 0.07 0.03 0.03 -0.02 -0.16 -0.24 0.08 + 23 1 -0.05 0.00 0.04 -0.02 -0.01 0.02 0.20 0.10 -0.12 + 24 1 0.10 -0.08 -0.06 -0.03 0.06 0.02 0.20 -0.40 -0.10 + 25 6 0.08 0.02 -0.05 -0.01 0.00 0.01 -0.03 -0.05 0.02 + 26 6 0.05 0.01 -0.03 -0.01 0.01 0.00 0.03 -0.06 -0.02 + 27 6 -0.03 0.00 0.02 0.01 0.00 -0.01 -0.08 -0.02 0.04 + 28 6 -0.02 0.03 0.01 -0.00 -0.01 0.00 0.06 0.07 -0.03 + 29 6 -0.05 0.00 0.03 0.01 -0.00 -0.01 -0.04 -0.01 0.02 + 30 6 -0.02 -0.00 0.01 -0.00 -0.01 -0.00 0.02 0.09 -0.01 + 31 1 -0.13 -0.17 0.04 0.04 0.06 -0.02 -0.23 -0.33 0.14 + 32 1 -0.16 0.04 0.08 -0.04 -0.02 0.02 0.55 0.08 -0.29 + 33 1 -0.02 0.01 -0.05 -0.07 0.21 -0.03 -0.01 0.02 -0.01 + 34 6 -0.01 -0.02 -0.03 0.03 0.03 -0.03 0.00 0.00 -0.00 + 35 1 -0.02 0.11 0.03 -0.04 -0.01 0.06 -0.00 0.00 0.01 + 36 1 0.03 -0.15 0.07 -0.07 -0.03 0.02 -0.01 -0.01 0.00 + 37 1 0.04 0.03 0.06 -0.03 0.22 -0.04 -0.00 0.02 -0.00 + 55 56 57 + A A A + Frequencies -- 1134.8534 1171.2455 1180.7626 + Red. masses -- 2.5478 1.1289 1.5489 + Frc consts -- 1.9333 0.9125 1.2723 + IR Inten -- 8.9441 2.2862 7.9812 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.14 -0.11 0.02 -0.01 -0.01 -0.01 -0.05 0.22 -0.06 + 2 6 -0.06 -0.16 0.10 0.00 0.00 0.00 0.02 0.09 -0.03 + 3 6 0.05 -0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 + 4 7 0.11 -0.01 -0.04 -0.00 0.00 0.00 0.08 -0.00 0.00 + 5 6 -0.09 0.12 0.03 0.00 -0.00 -0.00 -0.04 -0.01 0.02 + 6 6 -0.01 -0.10 -0.03 -0.00 0.00 0.00 0.00 -0.01 0.00 + 7 6 0.05 0.07 0.03 0.00 -0.00 0.00 0.02 0.06 0.04 + 8 6 -0.11 -0.06 0.00 0.00 0.00 -0.00 -0.07 -0.08 -0.05 + 9 1 -0.16 0.01 0.27 -0.00 -0.01 0.01 -0.15 -0.06 0.29 + 10 1 -0.10 0.12 0.14 0.01 -0.00 -0.00 -0.06 0.01 -0.23 + 11 6 -0.01 -0.03 0.00 -0.00 0.00 -0.00 0.02 0.02 -0.02 + 12 1 0.16 -0.07 0.18 0.01 0.01 -0.01 0.17 0.12 -0.12 + 13 1 -0.17 0.13 -0.03 -0.01 -0.01 0.01 -0.22 -0.15 0.20 + 14 1 -0.07 -0.02 -0.03 -0.01 0.00 0.00 0.17 -0.18 -0.05 + 15 1 0.04 0.16 -0.03 -0.00 0.00 -0.00 -0.24 0.33 -0.01 + 16 1 0.25 0.01 -0.11 0.00 0.01 -0.00 0.33 0.15 -0.26 + 17 8 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 + 18 8 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 + 19 1 -0.01 0.01 0.03 -0.02 -0.00 -0.02 0.04 -0.00 0.06 + 20 8 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 + 21 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 + 22 1 -0.00 0.00 0.00 -0.21 -0.43 0.11 -0.02 -0.06 0.01 + 23 1 0.01 -0.01 -0.01 0.38 -0.00 -0.20 -0.08 0.00 0.04 + 24 1 -0.00 0.01 0.00 -0.32 0.62 0.17 -0.00 0.01 0.00 + 25 6 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 + 26 6 0.00 0.00 -0.00 -0.03 0.06 0.02 -0.00 -0.00 0.00 + 27 6 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.01 -0.00 + 28 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 + 29 6 -0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 -0.01 -0.00 + 30 6 0.00 -0.00 -0.00 0.04 -0.01 -0.02 -0.01 0.00 0.00 + 31 1 -0.00 -0.02 0.01 -0.05 -0.14 0.03 0.05 0.09 -0.02 + 32 1 -0.02 -0.00 0.02 0.13 -0.01 -0.07 0.07 -0.00 -0.04 + 33 1 -0.13 0.23 -0.11 0.00 -0.01 -0.00 -0.02 -0.05 -0.04 + 34 6 0.07 0.10 -0.09 0.00 -0.00 -0.00 -0.05 -0.05 0.04 + 35 1 -0.08 0.04 0.13 -0.00 0.00 0.00 0.03 -0.00 -0.07 + 36 1 -0.14 -0.04 0.03 -0.00 -0.00 0.00 0.08 -0.00 0.00 + 37 1 -0.07 0.56 -0.10 0.00 0.00 0.00 0.04 -0.29 0.07 + 58 59 60 + A A A + Frequencies -- 1184.1604 1196.7507 1210.7866 + Red. masses -- 1.1782 1.6147 2.0009 + Frc consts -- 0.9734 1.3625 1.7283 + IR Inten -- 14.2057 69.9387 13.7617 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.01 -0.06 0.01 0.07 -0.24 0.02 -0.07 0.28 -0.03 + 2 6 -0.00 -0.02 0.01 -0.00 -0.05 0.03 0.03 0.05 -0.04 + 3 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.05 0.02 + 4 7 -0.02 0.01 0.01 -0.06 0.06 0.06 0.08 -0.04 -0.06 + 5 6 0.02 -0.00 -0.01 0.08 -0.04 -0.07 -0.05 0.10 -0.08 + 6 6 -0.01 0.00 0.00 -0.07 0.01 0.03 -0.07 -0.08 0.06 + 7 6 0.01 -0.01 -0.00 0.06 -0.05 0.01 0.10 -0.01 -0.05 + 8 6 0.00 0.02 0.00 -0.02 0.06 -0.05 -0.07 0.04 0.11 + 9 1 -0.00 -0.03 0.01 -0.13 -0.31 0.33 -0.03 0.05 -0.05 + 10 1 0.03 -0.03 0.01 0.19 -0.18 -0.24 0.16 -0.20 0.15 + 11 6 -0.01 -0.00 -0.01 0.00 0.02 -0.01 -0.01 -0.02 0.01 + 12 1 0.01 0.02 -0.03 0.15 0.25 -0.30 0.24 0.19 -0.22 + 13 1 0.00 -0.01 -0.00 -0.12 -0.17 0.15 -0.08 -0.01 0.03 + 14 1 -0.06 0.04 0.01 -0.24 0.09 0.02 -0.38 0.40 0.05 + 15 1 0.04 -0.04 -0.00 0.03 -0.01 -0.01 0.31 -0.24 0.01 + 16 1 -0.02 0.01 0.01 0.14 0.20 -0.15 -0.14 0.00 0.14 + 17 8 -0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 -0.00 + 18 8 0.00 0.00 0.01 0.02 -0.01 0.01 0.01 0.00 0.01 + 19 1 -0.05 0.07 -0.10 0.10 -0.04 0.16 0.01 0.00 0.00 + 20 8 -0.00 -0.01 -0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 + 21 7 0.04 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 + 22 1 -0.17 -0.38 0.09 0.06 0.10 -0.03 0.01 0.01 -0.00 + 23 1 -0.44 0.01 0.24 0.08 0.01 -0.04 0.02 0.00 -0.01 + 24 1 -0.02 0.02 0.01 0.01 -0.02 -0.01 -0.00 0.00 0.00 + 25 6 -0.03 -0.02 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 + 26 6 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 27 6 0.03 0.04 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 + 28 6 0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 + 29 6 -0.00 -0.05 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 + 30 6 -0.05 0.01 0.03 0.01 0.00 -0.01 0.00 0.00 -0.00 + 31 1 0.24 0.49 -0.15 -0.03 -0.07 0.03 -0.00 -0.00 -0.00 + 32 1 0.39 0.00 -0.21 -0.06 -0.00 0.03 -0.01 -0.00 0.00 + 33 1 0.01 -0.01 0.01 0.05 -0.15 0.03 -0.05 0.05 0.02 + 34 6 0.01 0.01 -0.01 0.03 0.03 -0.03 -0.05 -0.03 0.03 + 35 1 -0.01 0.01 0.02 -0.03 0.01 0.05 0.04 0.03 -0.08 + 36 1 -0.02 -0.00 0.00 -0.05 -0.03 0.01 0.08 0.03 -0.01 + 37 1 -0.01 0.07 -0.01 -0.02 0.19 -0.03 0.03 -0.24 0.05 + 61 62 63 + A A A + Frequencies -- 1264.2382 1270.5727 1279.8769 + Red. masses -- 1.6629 1.6041 1.9595 + Frc consts -- 1.5659 1.5257 1.8911 + IR Inten -- 239.3626 25.4602 153.9419 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.19 0.24 -0.04 0.06 -0.04 0.02 -0.36 0.47 -0.05 + 2 6 -0.03 0.02 0.03 0.02 0.00 -0.01 -0.07 0.01 0.06 + 3 6 0.06 -0.02 -0.02 -0.03 -0.02 0.02 0.12 -0.02 -0.05 + 4 7 0.01 0.01 0.01 0.04 0.02 0.01 -0.02 0.00 0.00 + 5 6 -0.00 0.01 -0.01 -0.04 0.04 -0.05 0.04 -0.05 0.08 + 6 6 0.02 0.03 0.01 0.05 0.03 0.05 -0.03 0.02 -0.07 + 7 6 -0.02 -0.06 -0.05 -0.03 -0.05 -0.07 0.02 -0.02 0.01 + 8 6 0.00 0.01 0.02 -0.01 -0.00 0.01 0.01 0.01 0.02 + 9 1 -0.05 -0.26 0.16 -0.07 -0.26 0.19 0.01 -0.08 -0.01 + 10 1 -0.05 0.07 0.19 0.07 -0.12 0.39 -0.23 0.34 -0.19 + 11 6 -0.00 -0.01 0.01 -0.02 -0.02 0.00 -0.02 -0.00 -0.06 + 12 1 -0.20 -0.13 0.12 -0.20 -0.14 0.12 -0.06 -0.04 0.07 + 13 1 0.21 0.09 -0.13 0.27 0.05 -0.09 -0.09 0.06 -0.05 + 14 1 -0.07 0.10 0.01 0.09 0.03 -0.00 -0.25 0.11 0.02 + 15 1 -0.10 -0.13 0.05 -0.25 -0.07 0.08 0.18 -0.09 -0.03 + 16 1 0.06 0.38 -0.20 0.10 0.42 -0.25 -0.03 0.03 0.01 + 17 8 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.02 0.01 0.01 + 18 8 0.01 -0.00 -0.02 -0.00 0.01 0.01 0.01 -0.01 0.02 + 19 1 0.06 -0.15 0.41 -0.02 0.11 -0.26 0.05 0.08 0.14 + 20 8 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.01 0.06 -0.01 + 21 7 -0.08 -0.05 0.01 0.07 0.02 -0.02 0.07 -0.05 -0.04 + 22 1 -0.10 -0.10 0.05 0.08 0.08 -0.04 0.05 0.05 -0.03 + 23 1 -0.24 -0.05 0.13 0.21 0.05 -0.11 0.21 0.05 -0.11 + 24 1 0.02 -0.04 -0.01 -0.01 0.04 0.01 -0.01 0.03 0.01 + 25 6 0.10 0.11 -0.04 -0.08 -0.10 0.03 -0.07 -0.11 0.03 + 26 6 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 + 27 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.01 + 28 6 0.04 -0.00 -0.03 -0.04 0.00 0.02 -0.04 0.01 0.02 + 29 6 -0.04 -0.01 0.02 0.04 0.01 -0.02 0.03 0.01 -0.02 + 30 6 0.01 -0.05 -0.00 -0.01 0.04 0.00 -0.00 0.04 0.00 + 31 1 -0.02 -0.09 0.03 0.03 0.11 -0.03 0.08 0.21 -0.05 + 32 1 0.02 -0.00 -0.00 -0.03 0.00 0.01 -0.06 0.01 0.04 + 33 1 0.10 -0.11 -0.03 -0.04 -0.01 0.01 0.18 -0.10 -0.04 + 34 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 + 35 1 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 0.03 0.02 + 36 1 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 + 37 1 0.01 -0.05 0.02 0.00 -0.01 0.00 0.01 -0.03 0.03 + 64 65 66 + A A A + Frequencies -- 1287.1850 1321.7189 1327.9386 + Red. masses -- 1.4692 1.6149 1.4012 + Frc consts -- 1.4342 1.6622 1.4558 + IR Inten -- 190.6326 80.7156 22.3933 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.14 0.07 -0.04 0.26 -0.39 -0.01 -0.01 0.00 -0.00 + 2 6 -0.04 -0.00 0.05 0.05 0.03 -0.03 -0.00 0.01 0.00 + 3 6 0.05 -0.02 -0.02 -0.07 0.00 0.04 0.00 -0.01 0.00 + 4 7 -0.05 0.04 -0.01 0.03 -0.01 -0.03 0.02 0.01 -0.00 + 5 6 -0.01 0.04 -0.10 -0.01 -0.00 0.05 0.03 -0.01 -0.04 + 6 6 0.04 -0.01 0.05 0.02 0.01 -0.03 -0.06 -0.08 0.09 + 7 6 0.01 0.03 0.02 -0.01 0.00 -0.00 -0.07 0.06 -0.01 + 8 6 0.01 -0.05 -0.01 -0.00 -0.01 0.02 0.02 0.03 -0.02 + 9 1 0.08 0.32 -0.23 0.01 0.03 -0.04 -0.03 -0.27 0.10 + 10 1 0.19 -0.27 0.41 -0.06 0.06 0.06 -0.19 0.30 0.13 + 11 6 -0.03 -0.03 -0.03 -0.04 -0.02 -0.10 -0.01 -0.01 0.00 + 12 1 0.07 0.04 -0.04 -0.04 -0.06 0.08 0.29 0.23 -0.27 + 13 1 -0.03 -0.16 0.16 -0.06 -0.01 0.03 0.30 0.23 -0.26 + 14 1 0.16 -0.09 -0.01 -0.06 0.04 0.01 0.42 -0.21 -0.04 + 15 1 -0.23 0.21 0.02 0.10 -0.07 -0.01 0.14 -0.10 -0.01 + 16 1 -0.03 -0.18 0.07 -0.01 0.07 -0.02 0.01 -0.18 0.09 + 17 8 -0.02 0.02 0.01 -0.04 0.03 0.01 -0.00 0.01 0.00 + 18 8 0.03 -0.01 0.02 0.06 -0.02 0.03 0.00 0.00 -0.00 + 19 1 0.07 -0.01 0.30 0.09 0.11 0.69 0.01 0.01 0.10 + 20 8 -0.01 0.04 -0.01 0.00 0.00 0.01 0.00 0.01 -0.00 + 21 7 0.01 -0.05 -0.02 -0.01 -0.01 -0.03 -0.00 -0.02 -0.00 + 22 1 0.00 -0.00 -0.00 -0.09 -0.14 0.05 -0.03 -0.05 0.02 + 23 1 0.03 0.01 -0.02 0.12 0.01 -0.06 0.05 0.00 -0.03 + 24 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 25 6 -0.00 -0.02 0.01 0.04 -0.07 -0.02 0.01 -0.02 -0.01 + 26 6 -0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 -0.01 -0.00 + 27 6 -0.01 -0.00 0.00 0.00 0.03 -0.00 -0.00 0.01 -0.00 + 28 6 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 + 29 6 0.00 -0.00 -0.00 0.01 0.04 -0.00 0.00 0.02 -0.00 + 30 6 0.00 0.01 -0.00 -0.04 0.00 0.02 -0.01 0.00 0.01 + 31 1 0.04 0.08 -0.01 0.05 0.12 -0.02 0.02 0.06 -0.01 + 32 1 -0.03 0.00 0.02 -0.11 0.01 0.06 -0.04 0.00 0.02 + 33 1 0.21 -0.32 0.03 -0.19 0.20 0.01 0.02 -0.03 0.01 + 34 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 + 35 1 -0.03 0.01 0.04 -0.01 -0.06 0.00 -0.01 -0.01 0.01 + 36 1 -0.03 -0.02 0.01 0.02 -0.06 0.04 -0.00 -0.01 0.01 + 37 1 0.01 0.04 0.01 0.03 -0.03 0.01 0.01 -0.01 0.01 + 67 68 69 + A A A + Frequencies -- 1329.8489 1343.0765 1350.5414 + Red. masses -- 1.3491 4.6936 1.4566 + Frc consts -- 1.4057 4.9883 1.5653 + IR Inten -- 34.8612 30.0381 20.3529 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.01 0.10 0.00 0.17 -0.32 -0.03 -0.01 -0.02 0.00 + 2 6 0.02 -0.02 -0.02 0.02 0.05 -0.00 -0.02 0.01 0.00 + 3 6 0.01 0.01 -0.01 -0.04 -0.01 0.03 -0.00 0.00 0.00 + 4 7 0.01 -0.03 0.04 0.03 0.02 -0.03 0.01 0.01 -0.01 + 5 6 0.03 -0.07 -0.09 0.00 -0.01 0.03 -0.02 0.01 0.00 + 6 6 0.01 0.05 -0.00 -0.00 -0.01 -0.01 0.04 -0.00 -0.04 + 7 6 0.04 -0.03 0.02 -0.03 0.02 -0.01 -0.09 0.05 0.02 + 8 6 -0.01 0.03 -0.03 0.00 -0.02 0.03 0.02 -0.01 0.02 + 9 1 -0.04 -0.03 0.07 0.03 0.01 -0.05 0.01 -0.14 0.04 + 10 1 -0.32 0.41 0.54 -0.12 0.15 0.06 0.02 -0.05 0.10 + 11 6 -0.02 -0.03 0.00 -0.04 -0.02 -0.08 -0.02 -0.01 -0.05 + 12 1 -0.04 0.04 -0.06 0.05 0.02 -0.01 0.06 -0.02 0.03 + 13 1 -0.15 -0.21 0.20 0.00 0.05 -0.04 -0.18 -0.11 0.15 + 14 1 -0.13 0.02 0.01 0.04 0.01 -0.00 0.12 -0.08 -0.01 + 15 1 -0.12 0.11 0.01 0.17 -0.11 -0.02 0.43 -0.26 -0.06 + 16 1 -0.01 -0.15 0.08 0.00 0.12 -0.05 -0.00 0.12 -0.05 + 17 8 -0.02 0.02 0.01 -0.02 0.02 0.01 -0.02 0.01 0.01 + 18 8 0.01 -0.00 0.00 0.03 -0.01 0.04 0.03 -0.01 0.03 + 19 1 0.02 -0.01 -0.01 -0.03 0.02 0.02 -0.02 0.01 0.06 + 20 8 -0.00 -0.02 0.00 -0.02 0.03 0.00 -0.01 -0.02 0.00 + 21 7 0.00 0.02 -0.00 0.08 -0.04 -0.04 0.04 0.01 -0.02 + 22 1 0.04 0.06 -0.02 0.12 0.20 -0.07 0.17 0.29 -0.09 + 23 1 -0.06 -0.01 0.03 -0.08 0.02 0.04 -0.23 -0.01 0.12 + 24 1 -0.01 0.02 0.01 0.17 -0.31 -0.09 -0.10 0.21 0.06 + 25 6 -0.02 0.02 0.01 -0.14 0.13 0.07 -0.05 0.05 0.03 + 26 6 -0.00 0.00 0.00 -0.10 0.21 0.06 0.02 -0.04 -0.01 + 27 6 0.00 -0.00 -0.00 -0.12 -0.20 0.06 0.03 0.03 -0.02 + 28 6 -0.00 -0.00 0.00 0.18 0.02 -0.10 -0.06 -0.01 0.03 + 29 6 -0.00 -0.01 0.00 -0.07 -0.20 0.04 0.01 -0.03 -0.00 + 30 6 0.01 -0.00 -0.01 0.19 0.02 -0.10 0.02 -0.01 -0.01 + 31 1 -0.03 -0.08 0.02 0.14 0.33 -0.07 -0.15 -0.34 0.08 + 32 1 0.06 -0.00 -0.04 -0.22 0.02 0.11 0.33 -0.01 -0.18 + 33 1 -0.16 0.39 -0.02 -0.05 -0.02 0.01 0.08 -0.16 0.01 + 34 6 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 + 35 1 0.03 0.03 -0.04 -0.04 -0.08 0.03 -0.01 -0.01 0.02 + 36 1 0.03 0.04 -0.02 -0.00 -0.09 0.06 -0.02 -0.01 0.00 + 37 1 -0.02 -0.01 -0.00 0.04 -0.05 0.02 0.00 0.00 -0.00 + 70 71 72 + A A A + Frequencies -- 1356.1382 1371.4495 1384.5589 + Red. masses -- 1.4528 1.5349 1.5054 + Frc consts -- 1.5742 1.7009 1.7003 + IR Inten -- 16.9069 253.5117 13.8968 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.03 0.07 0.02 -0.17 0.40 -0.02 -0.05 0.15 -0.01 + 2 6 -0.01 -0.01 -0.00 0.06 -0.08 -0.02 0.03 -0.05 -0.01 + 3 6 0.01 0.01 -0.01 0.01 -0.02 -0.00 0.02 0.02 -0.02 + 4 7 0.00 -0.01 0.02 -0.04 -0.01 0.01 -0.08 0.00 0.07 + 5 6 -0.02 -0.01 -0.05 -0.02 0.06 0.03 0.04 -0.02 -0.02 + 6 6 0.06 0.02 -0.05 0.02 0.00 -0.00 -0.03 -0.03 0.03 + 7 6 -0.09 0.04 0.03 -0.03 -0.01 0.01 -0.02 0.04 -0.02 + 8 6 0.02 0.01 -0.00 0.02 0.07 -0.05 0.03 -0.13 0.03 + 9 1 -0.01 -0.18 0.10 -0.05 -0.28 0.14 0.10 0.41 -0.16 + 10 1 0.03 -0.09 0.17 0.26 -0.33 -0.14 0.02 0.02 -0.03 + 11 6 0.03 0.00 0.06 -0.02 -0.00 -0.06 -0.01 0.00 -0.00 + 12 1 0.02 -0.03 0.02 -0.03 -0.07 0.11 0.12 0.11 -0.15 + 13 1 -0.32 -0.25 0.30 0.07 0.00 -0.02 0.04 0.08 -0.07 + 14 1 0.07 -0.08 0.00 0.12 -0.14 -0.02 0.08 0.08 0.01 + 15 1 0.45 -0.25 -0.07 -0.05 0.02 0.01 0.15 -0.06 -0.04 + 16 1 -0.01 0.09 -0.04 -0.02 -0.26 0.14 0.01 0.51 -0.32 + 17 8 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 + 18 8 -0.02 0.01 -0.02 0.03 -0.01 0.02 0.00 -0.00 0.00 + 19 1 0.03 -0.02 -0.12 0.02 0.12 0.24 0.01 0.04 0.06 + 20 8 0.01 0.00 -0.00 -0.00 -0.05 0.01 0.00 -0.02 0.00 + 21 7 -0.04 0.01 0.02 0.01 0.06 -0.02 -0.00 0.02 -0.00 + 22 1 -0.14 -0.24 0.08 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 + 23 1 0.18 0.00 -0.09 0.01 -0.00 -0.01 0.01 -0.00 -0.00 + 24 1 0.08 -0.16 -0.04 0.02 -0.04 -0.01 0.00 -0.01 -0.00 + 25 6 0.04 -0.04 -0.02 -0.02 0.01 0.01 -0.00 -0.00 0.00 + 26 6 -0.02 0.02 0.01 -0.01 0.02 0.01 -0.00 0.00 0.00 + 27 6 -0.02 -0.02 0.01 -0.01 -0.02 0.01 0.00 0.00 -0.00 + 28 6 0.04 0.01 -0.02 0.03 0.00 -0.01 0.00 0.00 -0.00 + 29 6 -0.00 0.03 0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 + 30 6 -0.02 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 + 31 1 0.10 0.23 -0.06 0.01 0.02 -0.00 -0.00 -0.00 0.00 + 32 1 -0.25 0.01 0.14 -0.05 0.00 0.02 -0.01 0.00 0.01 + 33 1 0.04 -0.04 -0.00 -0.15 0.30 -0.02 -0.14 0.35 -0.03 + 34 6 0.00 -0.00 0.00 -0.04 -0.01 0.03 -0.01 -0.03 0.02 + 35 1 0.00 0.01 -0.00 0.11 0.18 -0.13 0.08 0.17 -0.05 + 36 1 -0.01 0.01 -0.01 0.11 0.18 -0.11 0.04 0.15 -0.11 + 37 1 -0.01 0.00 -0.01 -0.08 0.10 0.00 -0.07 0.15 -0.01 + 73 74 75 + A A A + Frequencies -- 1405.8565 1416.6526 1456.0667 + Red. masses -- 2.2315 1.6388 2.0162 + Frc consts -- 2.5985 1.9378 2.5185 + IR Inten -- 625.1525 230.6771 107.9077 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.01 -0.07 0.04 0.08 -0.08 -0.03 -0.08 0.19 -0.02 + 2 6 -0.08 0.05 -0.01 0.04 0.03 -0.01 0.06 -0.10 -0.00 + 3 6 -0.00 0.09 -0.02 -0.04 -0.05 0.04 -0.08 -0.05 0.04 + 4 7 0.05 -0.06 -0.00 0.02 0.07 -0.05 0.03 0.17 -0.08 + 5 6 -0.00 -0.01 -0.00 -0.01 -0.02 0.01 0.02 -0.06 0.01 + 6 6 -0.02 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 + 7 6 0.03 -0.01 -0.01 -0.00 -0.01 0.01 0.01 0.00 0.00 + 8 6 -0.02 -0.00 0.01 -0.01 0.01 0.02 -0.01 -0.04 0.03 + 9 1 -0.03 0.07 0.06 0.00 -0.06 -0.05 0.01 0.09 -0.01 + 10 1 -0.10 0.14 0.04 -0.07 0.07 0.03 -0.17 0.20 0.06 + 11 6 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.01 0.03 + 12 1 -0.01 0.02 -0.05 -0.02 -0.03 0.04 -0.01 -0.01 -0.02 + 13 1 0.02 0.03 -0.03 -0.03 -0.02 0.02 -0.04 0.01 0.01 + 14 1 -0.06 0.05 -0.00 -0.03 -0.02 -0.00 -0.07 -0.02 -0.02 + 15 1 -0.07 0.02 0.02 0.01 -0.01 0.01 -0.01 -0.02 0.04 + 16 1 -0.05 0.03 -0.00 0.03 -0.08 0.06 -0.07 0.02 0.01 + 17 8 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 18 8 0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.02 + 19 1 0.06 0.28 0.22 -0.03 -0.15 -0.11 0.03 0.10 0.08 + 20 8 0.01 -0.15 0.02 -0.00 0.08 -0.01 0.00 -0.06 0.00 + 21 7 0.00 0.18 -0.02 -0.01 -0.09 0.01 -0.00 0.06 -0.01 + 22 1 -0.04 -0.07 0.02 0.01 0.02 -0.00 -0.02 -0.04 0.01 + 23 1 0.07 -0.01 -0.04 -0.03 0.00 0.01 0.03 -0.01 -0.01 + 24 1 0.05 -0.09 -0.03 -0.02 0.03 0.01 0.02 -0.04 -0.01 + 25 6 -0.02 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 + 26 6 -0.01 0.02 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 + 27 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 + 28 6 0.03 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.00 + 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 + 30 6 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 + 31 1 -0.01 -0.03 0.00 0.01 0.02 -0.00 -0.01 -0.04 0.01 + 32 1 -0.08 -0.00 0.04 0.02 0.00 -0.01 -0.02 -0.01 0.01 + 33 1 0.30 -0.52 -0.00 -0.05 -0.07 0.04 0.08 -0.37 0.09 + 34 6 0.04 -0.09 0.02 -0.00 -0.14 0.03 -0.06 0.04 0.01 + 35 1 0.04 0.30 0.15 0.11 0.55 0.08 0.11 -0.28 -0.36 + 36 1 -0.26 0.20 -0.19 -0.08 0.42 -0.37 0.56 -0.05 0.07 + 37 1 -0.12 0.20 -0.09 -0.14 0.43 0.05 -0.03 0.23 0.11 + 76 77 78 + A A A + Frequencies -- 1468.5507 1482.3648 1490.4557 + Red. masses -- 1.0542 1.0951 1.4836 + Frc consts -- 1.3395 1.4178 1.9417 + IR Inten -- 9.9404 11.8856 164.2100 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.02 0.01 0.04 -0.00 0.00 -0.00 0.00 -0.01 -0.01 + 2 6 -0.02 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 3 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 + 4 7 -0.00 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 + 5 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 + 6 6 -0.00 0.00 0.00 0.03 -0.01 0.02 0.05 -0.02 0.02 + 7 6 -0.00 -0.00 -0.00 0.03 0.07 -0.01 -0.02 -0.04 0.01 + 8 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.01 + 9 1 -0.00 -0.00 0.01 0.02 -0.00 -0.04 -0.04 0.04 0.16 + 10 1 0.01 -0.02 -0.00 0.02 -0.02 -0.00 0.01 -0.01 0.01 + 11 6 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.02 0.06 + 12 1 -0.00 0.00 -0.00 -0.23 -0.04 -0.29 -0.31 -0.08 -0.34 + 13 1 0.00 0.00 -0.00 -0.24 0.28 0.04 -0.29 0.35 0.04 + 14 1 0.01 0.01 0.00 -0.27 -0.43 -0.29 0.15 0.21 0.17 + 15 1 0.00 0.01 -0.01 -0.17 -0.37 0.44 0.08 0.22 -0.24 + 16 1 0.00 0.00 -0.00 0.03 -0.01 0.00 -0.16 -0.02 0.03 + 17 8 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.02 -0.01 + 18 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.03 + 19 1 0.00 0.02 0.01 -0.01 0.01 0.02 -0.01 0.17 0.17 + 20 8 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 21 7 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 + 22 1 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.05 0.20 -0.03 + 23 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.17 0.05 0.09 + 24 1 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.14 0.28 0.08 + 25 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.03 -0.07 -0.02 + 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.06 -0.02 + 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 0.00 0.03 + 28 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.05 -0.01 + 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.04 0.03 + 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.04 -0.03 + 31 1 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.01 0.10 0.01 + 32 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.07 0.06 0.04 + 33 1 0.00 0.03 -0.00 -0.01 0.03 -0.00 -0.01 0.01 0.00 + 34 6 -0.02 -0.01 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 35 1 -0.32 -0.23 0.37 -0.01 0.01 0.03 0.00 0.01 -0.00 + 36 1 0.26 0.27 -0.24 -0.03 0.01 -0.00 -0.00 0.00 -0.00 + 37 1 0.38 0.12 0.58 0.01 -0.03 0.00 -0.00 0.00 -0.00 + 79 80 81 + A A A + Frequencies -- 1495.1431 1497.4689 1512.0785 + Red. masses -- 1.5315 1.4647 1.1493 + Frc consts -- 2.0171 1.9352 1.5482 + IR Inten -- 56.2093 45.1023 20.2397 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.00 0.02 -0.00 0.04 -0.15 0.03 0.00 -0.02 -0.00 + 2 6 0.01 -0.01 -0.00 -0.07 0.06 0.01 -0.01 0.01 0.00 + 3 6 -0.00 -0.00 0.00 0.02 0.07 -0.03 0.01 -0.01 -0.00 + 4 7 0.00 0.01 -0.01 0.01 -0.11 0.03 -0.02 0.01 0.01 + 5 6 0.00 0.01 0.01 -0.01 0.03 0.00 0.01 -0.00 -0.01 + 6 6 0.05 -0.03 0.03 0.00 -0.00 0.01 0.02 -0.01 0.01 + 7 6 -0.02 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.01 + 8 6 0.01 -0.00 -0.01 0.00 0.02 -0.01 -0.06 0.03 0.04 + 9 1 -0.04 0.07 0.18 -0.01 -0.02 0.03 0.10 -0.28 -0.60 + 10 1 0.01 -0.00 0.01 0.05 -0.05 -0.01 0.00 0.00 0.01 + 11 6 -0.01 -0.02 -0.05 -0.00 -0.01 -0.04 -0.00 0.01 0.03 + 12 1 -0.31 -0.08 -0.36 -0.04 -0.00 -0.05 -0.09 -0.02 -0.12 + 13 1 -0.28 0.39 0.02 -0.02 0.05 -0.00 -0.10 0.11 0.02 + 14 1 0.12 0.16 0.13 0.00 0.01 -0.00 0.05 0.09 0.07 + 15 1 0.05 0.17 -0.18 -0.01 -0.00 0.00 0.05 0.07 -0.09 + 16 1 -0.18 0.00 0.03 0.01 0.00 -0.00 0.65 -0.07 -0.05 + 17 8 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 + 18 8 0.02 -0.00 0.03 0.02 -0.00 0.02 -0.01 0.00 -0.01 + 19 1 -0.01 -0.17 -0.12 0.00 -0.09 -0.10 -0.03 0.06 0.09 + 20 8 -0.01 0.01 0.00 0.00 0.03 -0.00 -0.00 -0.02 0.00 + 21 7 0.01 -0.01 0.00 -0.01 -0.03 0.01 0.01 0.01 -0.01 + 22 1 -0.04 -0.21 0.02 -0.00 0.00 0.00 0.03 0.02 -0.02 + 23 1 0.19 -0.05 -0.10 -0.02 0.00 0.01 0.08 -0.00 -0.04 + 24 1 0.16 -0.30 -0.08 -0.01 0.02 0.01 0.04 -0.04 -0.02 + 25 6 -0.04 0.08 0.02 0.01 -0.00 -0.00 0.01 0.02 0.00 + 26 6 -0.04 0.07 0.02 0.00 -0.01 -0.00 0.00 0.02 -0.00 + 27 6 0.05 -0.00 -0.03 -0.00 0.00 0.00 0.01 -0.01 -0.00 + 28 6 -0.03 -0.05 0.02 0.00 0.00 -0.00 -0.02 -0.00 0.01 + 29 6 0.07 0.03 -0.04 -0.00 0.00 0.00 0.01 -0.02 -0.00 + 30 6 -0.06 -0.05 0.03 0.01 0.00 -0.00 -0.02 -0.00 0.01 + 31 1 0.02 -0.11 -0.01 0.00 0.01 -0.00 0.03 0.02 -0.01 + 32 1 0.10 -0.06 -0.05 -0.00 0.00 0.00 0.07 -0.00 -0.04 + 33 1 -0.00 -0.01 0.00 0.08 -0.03 -0.03 -0.01 0.04 -0.01 + 34 6 0.00 0.00 -0.00 -0.02 -0.05 0.03 -0.00 -0.00 0.00 + 35 1 -0.02 0.02 0.03 0.22 -0.24 -0.42 0.01 -0.02 -0.02 + 36 1 -0.05 0.00 -0.00 0.56 -0.04 0.02 0.03 -0.01 0.01 + 37 1 0.01 -0.04 -0.00 -0.19 0.51 0.01 -0.01 0.02 -0.00 + 82 83 84 + A A A + Frequencies -- 1526.0863 1564.1652 1633.2943 + Red. masses -- 2.1225 2.7222 1.5352 + Frc consts -- 2.9124 3.9241 2.4130 + IR Inten -- 102.5375 1038.7333 112.3863 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.01 0.04 0.01 0.06 -0.18 -0.01 0.01 -0.03 0.00 + 2 6 0.01 -0.02 -0.00 -0.04 0.09 0.01 -0.01 0.02 0.00 + 3 6 -0.01 0.01 -0.00 0.06 -0.07 0.00 0.01 -0.02 0.00 + 4 7 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 + 5 6 0.01 -0.00 0.01 -0.01 0.00 -0.02 -0.00 0.00 0.00 + 6 6 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 + 7 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 8 6 -0.02 0.01 0.02 0.02 0.00 -0.02 0.00 -0.00 0.00 + 9 1 0.03 -0.08 -0.20 -0.02 0.04 0.14 0.00 0.00 0.01 + 10 1 -0.01 0.02 0.01 0.02 -0.05 -0.02 0.00 -0.01 -0.00 + 11 6 0.00 -0.02 -0.05 -0.05 0.11 0.16 0.01 -0.02 -0.01 + 12 1 -0.05 -0.01 -0.07 0.04 0.00 0.09 -0.00 -0.00 -0.00 + 13 1 -0.04 0.07 -0.00 0.03 -0.10 0.02 -0.00 0.01 -0.00 + 14 1 0.02 0.04 0.03 -0.01 -0.04 -0.02 -0.00 -0.01 -0.00 + 15 1 0.01 0.03 -0.03 -0.01 -0.02 0.03 0.00 -0.00 0.00 + 16 1 0.21 -0.01 -0.02 -0.16 -0.03 0.03 -0.01 -0.01 0.00 + 17 8 -0.02 0.02 0.01 0.08 -0.08 -0.04 -0.01 0.01 0.00 + 18 8 0.02 -0.00 0.03 -0.07 0.01 -0.07 0.00 -0.01 0.01 + 19 1 0.10 -0.07 -0.20 -0.36 0.24 0.54 0.48 0.79 -0.22 + 20 8 0.01 0.02 -0.00 -0.02 0.01 0.00 0.02 -0.00 -0.01 + 21 7 0.00 0.01 0.01 0.11 -0.04 -0.07 -0.07 -0.05 0.03 + 22 1 -0.22 -0.32 0.12 -0.04 -0.18 0.02 0.05 -0.02 -0.03 + 23 1 -0.39 -0.04 0.21 -0.08 -0.07 0.04 -0.07 -0.05 0.04 + 24 1 -0.11 -0.00 0.06 0.07 -0.21 -0.04 0.06 -0.13 -0.03 + 25 6 -0.10 -0.08 0.05 -0.08 -0.01 0.04 0.06 -0.04 -0.03 + 26 6 -0.06 -0.07 0.03 -0.07 0.06 0.04 -0.05 0.09 0.03 + 27 6 0.01 0.12 -0.00 0.03 0.07 -0.02 -0.01 0.05 0.01 + 28 6 0.11 -0.04 -0.06 -0.02 -0.04 0.01 -0.07 0.02 0.04 + 29 6 0.02 0.13 -0.01 0.06 0.03 -0.03 0.03 -0.04 -0.02 + 30 6 0.12 -0.03 -0.06 0.04 -0.05 -0.02 0.05 -0.04 -0.03 + 31 1 -0.22 -0.32 0.11 -0.11 -0.23 0.06 -0.07 -0.06 0.04 + 32 1 -0.37 -0.05 0.20 0.01 -0.05 -0.01 0.10 0.02 -0.05 + 33 1 0.02 -0.04 0.00 -0.09 0.23 -0.02 -0.02 0.04 -0.00 + 34 6 0.00 0.01 -0.00 0.00 -0.03 0.01 0.00 -0.00 0.00 + 35 1 -0.02 0.01 0.03 0.05 -0.03 -0.07 0.00 -0.00 -0.00 + 36 1 -0.04 -0.00 0.00 0.08 -0.03 0.01 0.00 -0.01 0.00 + 37 1 0.02 -0.05 -0.00 -0.05 0.12 -0.01 -0.01 0.01 -0.00 + 85 86 87 + A A A + Frequencies -- 1661.2283 1665.0833 1692.6432 + Red. masses -- 3.5156 5.8843 3.8659 + Frc consts -- 5.7162 9.6121 6.5257 + IR Inten -- 280.8788 27.4769 743.6968 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.06 0.22 -0.03 -0.03 0.10 -0.01 -0.05 0.21 -0.04 + 2 6 0.09 -0.13 -0.01 0.04 -0.06 -0.00 0.11 -0.13 -0.00 + 3 6 -0.11 0.18 -0.01 -0.05 0.09 -0.00 -0.13 0.21 -0.01 + 4 7 0.03 -0.08 0.01 0.01 -0.04 0.01 0.03 -0.10 0.01 + 5 6 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 + 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 + 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 8 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 + 9 1 -0.01 -0.02 -0.03 -0.00 -0.01 -0.02 -0.01 -0.02 -0.01 + 10 1 -0.02 0.02 0.02 -0.01 0.01 0.01 -0.02 0.03 0.04 + 11 6 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.16 0.12 0.03 + 12 1 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.02 + 13 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.04 0.01 + 14 1 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.01 0.02 0.00 + 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 16 1 0.05 0.02 -0.01 0.03 0.01 -0.01 0.03 0.01 -0.01 + 17 8 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.09 -0.07 -0.03 + 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 + 19 1 -0.37 -0.52 0.22 -0.07 -0.14 0.02 0.17 0.72 0.04 + 20 8 -0.00 0.04 0.01 0.00 0.06 -0.00 0.00 0.08 0.00 + 21 7 0.02 0.01 -0.01 0.00 -0.05 0.00 0.01 -0.17 -0.01 + 22 1 0.07 -0.06 -0.04 0.14 0.33 -0.08 -0.07 -0.05 0.04 + 23 1 -0.18 -0.04 0.10 0.21 -0.15 -0.11 0.06 0.04 -0.03 + 24 1 0.04 -0.18 -0.02 0.19 -0.06 -0.10 -0.04 0.08 0.02 + 25 6 0.12 -0.12 -0.06 -0.06 -0.19 0.03 -0.07 0.15 0.03 + 26 6 -0.11 0.11 0.06 0.04 0.18 -0.02 0.04 -0.08 -0.02 + 27 6 -0.08 0.03 0.04 0.18 0.29 -0.09 0.02 -0.07 -0.01 + 28 6 -0.16 0.03 0.09 0.17 0.12 -0.09 0.05 -0.06 -0.03 + 29 6 0.07 -0.03 -0.04 -0.15 -0.28 0.08 -0.01 0.07 0.00 + 30 6 0.15 -0.03 -0.08 -0.18 -0.13 0.10 -0.05 0.03 0.03 + 31 1 -0.06 0.09 0.03 -0.15 -0.38 0.07 0.05 -0.01 -0.03 + 32 1 0.19 0.04 -0.10 -0.19 0.14 0.10 -0.03 -0.07 0.01 + 33 1 0.11 -0.29 0.02 0.05 -0.13 0.01 0.11 -0.29 0.02 + 34 6 -0.01 0.03 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 + 35 1 -0.01 0.05 0.03 -0.01 0.03 0.01 -0.00 0.07 0.01 + 36 1 -0.04 0.06 -0.03 -0.02 0.02 -0.01 -0.04 0.06 -0.03 + 37 1 0.03 -0.07 0.01 0.01 -0.03 0.00 0.02 -0.07 0.00 + 88 89 90 + A A A + Frequencies -- 1775.2650 3052.7758 3061.4561 + Red. masses -- 4.5461 1.0369 1.0695 + Frc consts -- 8.4413 5.6932 5.9061 + IR Inten -- 169.6410 32.1853 34.6563 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.01 0.07 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 + 2 6 0.05 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 3 6 -0.05 0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 4 7 0.00 -0.05 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 5 6 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 6 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 7 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 + 8 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.06 + 9 1 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.26 0.00 -0.08 + 10 1 0.04 -0.05 -0.07 0.00 0.00 0.00 -0.02 -0.01 -0.00 + 11 6 0.36 -0.22 0.08 0.00 -0.00 -0.00 0.00 0.00 0.00 + 12 1 0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 13 1 -0.00 0.04 -0.02 0.00 0.00 0.00 0.02 0.01 0.03 + 14 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 + 15 1 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.11 -0.13 -0.17 + 16 1 0.00 0.00 -0.00 0.01 0.01 0.02 0.16 0.45 0.80 + 17 8 -0.17 0.13 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 18 8 -0.10 0.03 -0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 19 1 -0.52 0.55 0.33 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 20 8 -0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 21 7 0.08 -0.10 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 22 1 -0.02 -0.03 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 23 1 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 24 1 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 25 6 -0.05 0.05 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 + 26 6 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 27 6 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 + 28 6 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 + 29 6 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 30 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 31 1 -0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 32 1 0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 33 1 0.03 -0.08 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 + 34 6 -0.00 0.01 0.00 -0.02 0.05 -0.01 0.00 -0.00 0.00 + 35 1 0.01 0.03 -0.00 0.54 -0.11 0.34 -0.02 0.00 -0.01 + 36 1 -0.01 0.02 -0.01 0.00 -0.36 -0.50 0.00 0.01 0.01 + 37 1 0.00 -0.02 0.00 -0.36 -0.10 0.25 0.01 0.00 -0.01 + 91 92 93 + A A A + Frequencies -- 3078.7524 3089.0611 3108.6033 + Red. masses -- 1.0679 1.0661 1.1002 + Frc consts -- 5.9637 5.9936 6.2643 + IR Inten -- 9.5258 37.4975 6.4680 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 + 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 4 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 5 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 + 6 6 0.02 0.01 0.03 -0.04 -0.00 -0.05 -0.00 -0.00 -0.00 + 7 6 -0.03 -0.05 -0.03 -0.02 -0.03 -0.00 0.00 0.00 0.00 + 8 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 9 1 -0.12 0.00 -0.03 -0.05 0.00 -0.01 -0.01 0.00 -0.00 + 10 1 0.05 0.03 0.00 -0.12 -0.08 -0.00 -0.00 -0.00 -0.00 + 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 12 1 -0.04 0.09 0.04 0.13 -0.26 -0.10 0.00 -0.00 -0.00 + 13 1 -0.21 -0.16 -0.35 0.38 0.31 0.65 0.00 0.00 0.00 + 14 1 0.05 0.11 -0.26 0.04 0.10 -0.22 0.00 0.00 -0.00 + 15 1 0.34 0.44 0.58 0.17 0.21 0.28 -0.00 -0.00 -0.00 + 16 1 0.03 0.10 0.17 0.01 0.03 0.05 0.00 0.00 0.00 + 17 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 18 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 19 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 20 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 21 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 22 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 27 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 32 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 34 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.02 -0.07 + 35 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.58 -0.14 0.35 + 36 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.43 0.58 + 37 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.03 + 94 95 96 + A A A + Frequencies -- 3117.7526 3138.8439 3143.6951 + Red. masses -- 1.0850 1.0959 1.1015 + Frc consts -- 6.2141 6.3616 6.4136 + IR Inten -- 23.8589 0.8047 15.3593 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.00 -0.00 0.00 -0.06 -0.03 0.05 -0.10 -0.04 0.07 + 2 6 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 + 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 4 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 5 6 -0.07 -0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 + 7 6 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 + 8 6 -0.00 -0.00 -0.00 -0.08 -0.01 -0.04 0.01 0.00 0.00 + 9 1 0.01 -0.00 0.00 0.91 -0.05 0.23 -0.08 0.00 -0.02 + 10 1 0.80 0.57 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 + 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 12 1 0.03 -0.06 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 13 1 0.07 0.05 0.11 -0.01 -0.01 -0.01 0.00 0.00 0.00 + 14 1 0.01 0.02 -0.04 0.03 0.06 -0.13 -0.00 -0.01 0.02 + 15 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 + 16 1 0.00 0.01 0.01 0.03 0.13 0.23 -0.00 -0.01 -0.02 + 17 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 18 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 19 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 20 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 21 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 23 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 25 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 26 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 27 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 28 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 30 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 32 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 33 1 -0.03 -0.01 0.02 0.01 0.00 -0.01 0.01 0.00 -0.00 + 34 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.08 0.00 0.05 + 35 1 -0.00 0.00 -0.00 0.02 -0.00 0.01 0.24 -0.06 0.17 + 36 1 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.19 -0.25 + 37 1 0.00 0.00 -0.00 0.05 0.02 -0.04 0.70 0.21 -0.50 + 97 98 99 + A A A + Frequencies -- 3153.8433 3171.9802 3190.0175 + Red. masses -- 1.1002 1.0992 1.0937 + Frc consts -- 6.4478 6.5159 6.5572 + IR Inten -- 23.3586 6.2495 9.6403 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.37 -0.17 0.28 + 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.01 -0.02 + 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.02 0.04 + 4 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 6 6 -0.01 0.01 -0.00 0.02 -0.08 -0.04 0.00 0.00 -0.00 + 7 6 0.00 0.02 -0.09 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 + 8 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 + 9 1 0.11 -0.01 0.03 0.02 -0.00 0.00 -0.05 0.00 -0.01 + 10 1 0.02 0.02 0.00 0.02 0.01 0.00 0.02 0.01 0.00 + 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 12 1 0.06 -0.11 -0.04 -0.43 0.79 0.27 0.00 -0.00 0.00 + 13 1 0.03 0.02 0.05 0.16 0.11 0.25 0.00 0.00 0.00 + 14 1 -0.16 -0.39 0.81 -0.01 -0.03 0.06 0.00 0.00 -0.00 + 15 1 0.15 0.20 0.24 0.04 0.05 0.06 -0.00 -0.00 -0.00 + 16 1 0.01 0.05 0.09 0.00 0.00 0.01 0.00 -0.00 -0.00 + 17 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 18 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 19 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 20 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 21 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 27 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 30 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 31 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 32 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 + 33 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.66 0.30 -0.46 + 34 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 + 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 + 36 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.02 + 37 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.05 -0.01 0.04 + 100 101 102 + A A A + Frequencies -- 3198.2912 3206.2375 3212.5135 + Red. masses -- 1.0868 1.0886 1.0892 + Frc consts -- 6.5502 6.5932 6.6231 + IR Inten -- 9.1349 1.6443 1.8954 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.64 0.29 -0.48 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 2 6 -0.05 -0.02 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 3 6 -0.03 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 4 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 7 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 9 1 0.06 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 + 10 1 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 11 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 12 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 16 1 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 17 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 18 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 19 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 20 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 21 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 22 1 0.00 -0.00 -0.00 0.18 -0.12 -0.10 0.50 -0.32 -0.27 + 23 1 -0.00 -0.00 -0.00 -0.00 0.48 0.01 0.00 0.08 -0.00 + 24 1 0.00 0.00 -0.00 -0.24 -0.16 0.13 -0.41 -0.27 0.22 + 25 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 26 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.04 0.02 -0.02 + 27 6 -0.00 0.00 0.00 -0.05 0.03 0.03 0.03 -0.02 -0.02 + 28 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 + 29 6 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.04 0.03 0.02 + 30 6 0.00 0.00 -0.00 0.00 -0.04 -0.00 -0.00 -0.01 0.00 + 31 1 0.00 -0.00 -0.00 0.59 -0.38 -0.32 -0.38 0.24 0.21 + 32 1 -0.00 0.02 -0.00 -0.00 0.08 -0.00 -0.00 0.20 -0.00 + 33 1 0.39 0.17 -0.27 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 34 6 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 35 1 0.03 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 + 36 1 -0.00 -0.03 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 + 37 1 0.08 0.03 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 103 104 105 + A A A + Frequencies -- 3220.9670 3230.4383 3236.3021 + Red. masses -- 1.0927 1.0959 1.0965 + Frc consts -- 6.6792 6.7382 6.7664 + IR Inten -- 5.1336 6.6685 6.3252 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 + 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 4 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 9 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 10 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 11 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 12 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 13 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 17 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 18 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 19 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 20 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 21 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 22 1 -0.42 0.27 0.22 0.10 -0.07 -0.05 -0.35 0.22 0.19 + 23 1 -0.00 0.61 0.01 -0.00 0.58 0.01 0.00 -0.20 -0.00 + 24 1 -0.27 -0.19 0.15 0.46 0.31 -0.25 -0.24 -0.16 0.13 + 25 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 26 6 0.02 0.02 -0.01 -0.04 -0.03 0.02 0.02 0.02 -0.01 + 27 6 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.00 0.00 0.00 + 28 6 -0.00 0.02 0.00 0.00 -0.04 0.00 -0.00 -0.07 0.00 + 29 6 0.04 -0.03 -0.02 -0.01 0.01 0.00 0.03 -0.02 -0.02 + 30 6 -0.00 -0.05 0.00 0.00 -0.05 -0.00 -0.00 0.02 0.00 + 31 1 -0.25 0.16 0.14 -0.16 0.10 0.09 0.03 -0.02 -0.02 + 32 1 0.00 -0.28 0.00 -0.00 0.47 -0.00 -0.00 0.80 -0.01 + 33 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 34 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 36 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 37 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 1 and mass 1.00783 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 7 and mass 14.00307 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 6 and mass 12.00000 + Atom 12 has atomic number 1 and mass 1.00783 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 1 and mass 1.00783 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 8 and mass 15.99491 + Atom 18 has atomic number 8 and mass 15.99491 + Atom 19 has atomic number 1 and mass 1.00783 + Atom 20 has atomic number 8 and mass 15.99491 + Atom 21 has atomic number 7 and mass 14.00307 + Atom 22 has atomic number 1 and mass 1.00783 + Atom 23 has atomic number 1 and mass 1.00783 + Atom 24 has atomic number 1 and mass 1.00783 + Atom 25 has atomic number 6 and mass 12.00000 + Atom 26 has atomic number 6 and mass 12.00000 + Atom 27 has atomic number 6 and mass 12.00000 + Atom 28 has atomic number 6 and mass 12.00000 + Atom 29 has atomic number 6 and mass 12.00000 + Atom 30 has atomic number 6 and mass 12.00000 + Atom 31 has atomic number 1 and mass 1.00783 + Atom 32 has atomic number 1 and mass 1.00783 + Atom 33 has atomic number 1 and mass 1.00783 + Atom 34 has atomic number 6 and mass 12.00000 + Atom 35 has atomic number 1 and mass 1.00783 + Atom 36 has atomic number 1 and mass 1.00783 + Atom 37 has atomic number 1 and mass 1.00783 + Molecular mass: 262.13174 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 3662.515635363.562056841.03630 + X 0.99984 0.01580 0.00806 + Y -0.01568 0.99977 -0.01489 + Z -0.00829 0.01476 0.99986 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.02365 0.01615 0.01266 + Rotational constants (GHZ): 0.49276 0.33648 0.26381 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 799429.9 (Joules/Mol) + 191.06833 (Kcal/Mol) + Warning -- explicit consideration of 26 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 56.06 72.49 89.88 115.99 137.04 + (Kelvin) 205.85 211.65 219.04 226.71 264.07 + 339.06 359.59 376.63 418.29 457.97 + 511.92 537.68 547.05 580.43 607.69 + 651.61 706.47 723.24 784.04 839.52 + 843.87 898.72 923.54 1026.72 1029.97 + 1106.15 1145.11 1157.34 1237.25 1256.96 + 1258.06 1282.75 1299.34 1347.79 1364.91 + 1382.59 1384.61 1415.04 1439.66 1462.83 + 1471.32 1488.58 1501.47 1514.20 1521.75 + 1532.22 1589.43 1600.11 1632.80 1685.16 + 1698.85 1703.74 1721.86 1742.05 1818.96 + 1828.07 1841.46 1851.97 1901.66 1910.61 + 1913.36 1932.39 1943.13 1951.18 1973.21 + 1992.07 2022.71 2038.25 2094.96 2112.92 + 2132.79 2144.43 2151.18 2154.52 2175.54 + 2195.70 2250.48 2349.95 2390.14 2395.68 + 2435.34 2554.21 4392.26 4404.75 4429.64 + 4444.47 4472.59 4485.75 4516.10 4523.08 + 4537.68 4563.77 4589.72 4601.63 4613.06 + 4622.09 4634.25 4647.88 4656.32 + + Zero-point correction= 0.304487 (Hartree/Particle) + Thermal correction to Energy= 0.321508 + Thermal correction to Enthalpy= 0.322452 + Thermal correction to Gibbs Free Energy= 0.259591 + Sum of electronic and zero-point Energies= -879.100651 + Sum of electronic and thermal Energies= -879.083630 + Sum of electronic and thermal Enthalpies= -879.082686 + Sum of electronic and thermal Free Energies= -879.145547 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 201.749 66.139 132.302 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 42.591 + Rotational 0.889 2.981 33.263 + Vibrational 199.972 60.177 56.448 + Vibration 1 0.594 1.981 5.311 + Vibration 2 0.595 1.977 4.802 + Vibration 3 0.597 1.972 4.378 + Vibration 4 0.600 1.962 3.876 + Vibration 5 0.603 1.953 3.549 + Vibration 6 0.616 1.910 2.762 + Vibration 7 0.617 1.906 2.709 + Vibration 8 0.619 1.900 2.644 + Vibration 9 0.621 1.894 2.579 + Vibration 10 0.631 1.862 2.292 + Vibration 11 0.655 1.786 1.835 + Vibration 12 0.663 1.763 1.731 + Vibration 13 0.669 1.743 1.650 + Vibration 14 0.687 1.691 1.470 + Vibration 15 0.705 1.639 1.319 + Vibration 16 0.731 1.563 1.140 + Vibration 17 0.745 1.526 1.065 + Vibration 18 0.750 1.512 1.038 + Vibration 19 0.769 1.463 0.950 + Vibration 20 0.785 1.422 0.884 + Vibration 21 0.811 1.354 0.787 + Vibration 22 0.847 1.270 0.681 + Vibration 23 0.858 1.244 0.651 + Vibration 24 0.900 1.151 0.555 + Vibration 25 0.940 1.067 0.479 + Vibration 26 0.944 1.061 0.473 + Q Log10(Q) Ln(Q) + Total Bot 0.394841-119 -119.403578 -274.936898 + Total V=0 0.447184D+21 20.650486 47.549502 + Vib (Bot) 0.570382-134 -134.243834 -309.107851 + Vib (Bot) 1 0.531053D+01 0.725138 1.669691 + Vib (Bot) 2 0.410286D+01 0.613086 1.411683 + Vib (Bot) 3 0.330470D+01 0.519132 1.195346 + Vib (Bot) 4 0.255435D+01 0.407280 0.937796 + Vib (Bot) 5 0.215656D+01 0.333762 0.768514 + Vib (Bot) 6 0.142003D+01 0.152299 0.350681 + Vib (Bot) 7 0.137957D+01 0.139742 0.321769 + Vib (Bot) 8 0.133101D+01 0.124181 0.285936 + Vib (Bot) 9 0.128395D+01 0.108548 0.249941 + Vib (Bot) 10 0.109299D+01 0.038615 0.088915 + Vib (Bot) 11 0.833697D+00 -0.078992 -0.181885 + Vib (Bot) 12 0.780933D+00 -0.107386 -0.247266 + Vib (Bot) 13 0.741351D+00 -0.129976 -0.299280 + Vib (Bot) 14 0.657521D+00 -0.182091 -0.419279 + Vib (Bot) 15 0.591174D+00 -0.228285 -0.525645 + Vib (Bot) 16 0.516576D+00 -0.286866 -0.660533 + Vib (Bot) 17 0.485938D+00 -0.313419 -0.721675 + Vib (Bot) 18 0.475454D+00 -0.322892 -0.743485 + Vib (Bot) 19 0.440704D+00 -0.355853 -0.819382 + Vib (Bot) 20 0.414974D+00 -0.381979 -0.879538 + Vib (Bot) 21 0.377756D+00 -0.422789 -0.973508 + Vib (Bot) 22 0.337372D+00 -0.471891 -1.086569 + Vib (Bot) 23 0.326176D+00 -0.486547 -1.120317 + Vib (Bot) 24 0.289383D+00 -0.538527 -1.240004 + Vib (Bot) 25 0.260237D+00 -0.584630 -1.346161 + Vib (Bot) 26 0.258107D+00 -0.588200 -1.354381 + Vib (V=0) 0.645997D+06 5.810230 13.378549 + Vib (V=0) 1 0.583402D+01 0.765968 1.763705 + Vib (V=0) 2 0.463321D+01 0.665882 1.533250 + Vib (V=0) 3 0.384231D+01 0.584593 1.346075 + Vib (V=0) 4 0.310282D+01 0.491757 1.132312 + Vib (V=0) 5 0.271376D+01 0.433572 0.998337 + Vib (V=0) 6 0.200549D+01 0.302220 0.695888 + Vib (V=0) 7 0.196738D+01 0.293888 0.676702 + Vib (V=0) 8 0.192182D+01 0.283713 0.653274 + Vib (V=0) 9 0.187787D+01 0.273666 0.630139 + Vib (V=0) 10 0.170192D+01 0.230940 0.531759 + Vib (V=0) 11 0.147214D+01 0.167948 0.386715 + Vib (V=0) 12 0.142728D+01 0.154510 0.355773 + Vib (V=0) 13 0.139420D+01 0.144327 0.332324 + Vib (V=0) 14 0.132603D+01 0.122555 0.282193 + Vib (V=0) 15 0.127427D+01 0.105260 0.242370 + Vib (V=0) 16 0.121892D+01 0.085976 0.197968 + Vib (V=0) 17 0.119723D+01 0.078179 0.180014 + Vib (V=0) 18 0.118997D+01 0.075535 0.173927 + Vib (V=0) 19 0.116650D+01 0.066884 0.154006 + Vib (V=0) 20 0.114977D+01 0.060612 0.139564 + Vib (V=0) 21 0.112666D+01 0.051792 0.119255 + Vib (V=0) 22 0.110317D+01 0.042644 0.098192 + Vib (V=0) 23 0.109699D+01 0.040201 0.092566 + Vib (V=0) 24 0.107770D+01 0.032500 0.074833 + Vib (V=0) 25 0.106367D+01 0.026807 0.061725 + Vib (V=0) 26 0.106269D+01 0.026406 0.060803 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.166814D+09 8.222233 18.932392 + Rotational 0.414976D+07 6.618023 15.238561 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000000032 -0.000002892 -0.000001544 + 2 6 0.000010175 0.000004921 0.000010814 + 3 6 0.000004294 0.000000298 0.000000028 + 4 7 0.000000027 -0.000001017 -0.000000027 + 5 6 -0.000001820 0.000001051 0.000006786 + 6 6 -0.000003051 -0.000002329 -0.000003387 + 7 6 -0.000001955 -0.000003408 -0.000000331 + 8 6 -0.000002510 -0.000004586 0.000000579 + 9 1 0.000000944 -0.000001311 -0.000000452 + 10 1 -0.000001106 -0.000006216 -0.000002832 + 11 6 0.000005560 0.000010208 -0.000009452 + 12 1 -0.000002500 -0.000004008 -0.000003263 + 13 1 -0.000002042 -0.000005330 -0.000000690 + 14 1 -0.000002332 -0.000003652 -0.000002260 + 15 1 -0.000003553 -0.000001472 -0.000004279 + 16 1 0.000000071 -0.000003034 -0.000000042 + 17 8 -0.000004287 -0.000005468 0.000000740 + 18 8 -0.000004424 -0.000006202 -0.000005148 + 19 1 0.000010721 -0.000005045 0.000002774 + 20 8 -0.000001603 -0.000007093 -0.000001340 + 21 7 -0.000006556 0.000013415 0.000011719 + 22 1 0.000000737 0.000003717 0.000000523 + 23 1 -0.000003248 0.000003183 -0.000003852 + 24 1 -0.000001649 0.000003695 -0.000001685 + 25 6 -0.000004505 0.000006396 -0.000008745 + 26 6 -0.000001712 0.000003312 -0.000000745 + 27 6 -0.000001654 0.000001164 -0.000000872 + 28 6 0.000000471 0.000001756 0.000002527 + 29 6 0.000000617 0.000003436 0.000000223 + 30 6 -0.000001473 0.000003394 -0.000002829 + 31 1 -0.000002815 0.000002679 -0.000003062 + 32 1 0.000000988 0.000002778 0.000001026 + 33 1 0.000001671 -0.000001249 0.000001742 + 34 6 0.000005166 0.000000311 0.000004050 + 35 1 0.000004249 0.000000630 0.000004149 + 36 1 0.000004284 -0.000001376 0.000004913 + 37 1 0.000004789 -0.000000657 0.000004243 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000013415 RMS 0.000004218 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000025187 RMS 0.000004607 + Search for a saddle point. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- -0.05988 0.00141 0.00169 0.00311 0.00418 + Eigenvalues --- 0.00732 0.01109 0.01578 0.01699 0.01828 + Eigenvalues --- 0.01916 0.01956 0.02091 0.02180 0.02285 + Eigenvalues --- 0.02418 0.02508 0.02711 0.02915 0.02940 + Eigenvalues --- 0.03125 0.03403 0.03643 0.04000 0.04059 + Eigenvalues --- 0.04096 0.04416 0.04488 0.04724 0.05264 + Eigenvalues --- 0.05499 0.05584 0.05640 0.05715 0.05943 + Eigenvalues --- 0.06321 0.06508 0.07018 0.07458 0.08946 + Eigenvalues --- 0.09325 0.10066 0.10546 0.10836 0.10985 + Eigenvalues --- 0.11393 0.11945 0.12180 0.12431 0.12475 + Eigenvalues --- 0.13730 0.14622 0.14855 0.15203 0.16538 + Eigenvalues --- 0.17900 0.18520 0.18937 0.19150 0.19810 + Eigenvalues --- 0.21074 0.21938 0.22481 0.23245 0.23568 + Eigenvalues --- 0.25328 0.25686 0.25969 0.28191 0.28981 + Eigenvalues --- 0.30600 0.30837 0.30941 0.33122 0.33516 + Eigenvalues --- 0.33661 0.33898 0.34013 0.34436 0.34515 + Eigenvalues --- 0.34550 0.35029 0.35245 0.35408 0.35629 + Eigenvalues --- 0.36050 0.36258 0.36320 0.36508 0.36597 + Eigenvalues --- 0.36701 0.37432 0.40183 0.42778 0.43971 + Eigenvalues --- 0.46326 0.47674 0.48541 0.52861 0.55270 + Eigenvalues --- 0.57617 0.63983 0.82850 1.29757 3.71147 + Eigenvectors required to have negative eigenvalues: + R21 R22 D11 R23 D62 + 1 0.53448 -0.33385 -0.26080 0.25445 -0.19036 + D1 R2 R4 D4 D17 + 1 0.18510 0.18308 -0.17661 -0.17163 0.12811 + Angle between quadratic step and forces= 85.18 degrees. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00012604 RMS(Int)= 0.00000001 + Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 + R2 2.59578 -0.00000 0.00000 0.00004 0.00004 2.59582 + R3 2.81122 0.00000 0.00000 -0.00000 -0.00000 2.81122 + R4 2.51387 0.00001 0.00000 -0.00004 -0.00004 2.51383 + R5 2.05004 0.00000 0.00000 -0.00000 -0.00000 2.05004 + R6 2.77871 -0.00000 0.00000 -0.00000 -0.00000 2.77871 + R7 2.78479 0.00000 0.00000 0.00002 0.00002 2.78481 + R8 2.89128 -0.00000 0.00000 -0.00000 -0.00000 2.89128 + R9 2.05949 -0.00000 0.00000 -0.00001 -0.00001 2.05948 + R10 2.93563 0.00001 0.00000 0.00003 0.00003 2.93566 + R11 2.88578 0.00000 0.00000 -0.00000 -0.00000 2.88578 + R12 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 + R13 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 + R14 2.87523 0.00000 0.00000 -0.00000 -0.00000 2.87523 + R15 2.05483 0.00000 0.00000 -0.00000 -0.00000 2.05482 + R16 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 + R17 2.05661 -0.00000 0.00000 -0.00001 -0.00001 2.05661 + R18 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06600 + R19 2.31416 0.00000 0.00000 0.00001 0.00001 2.31416 + R20 2.40533 0.00000 0.00000 -0.00002 -0.00002 2.40531 + R21 2.53457 0.00000 0.00000 0.00022 0.00022 2.53479 + R22 2.18148 0.00001 0.00000 -0.00008 -0.00008 2.18139 + R23 2.34704 -0.00001 0.00000 0.00004 0.00004 2.34708 + R24 2.64474 0.00000 0.00000 -0.00002 -0.00002 2.64472 + R25 2.04428 -0.00000 0.00000 0.00000 0.00000 2.04428 + R26 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 + R27 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 + R28 2.63787 0.00000 0.00000 0.00001 0.00001 2.63788 + R29 2.63458 0.00000 0.00000 0.00000 0.00000 2.63459 + R30 2.62703 0.00000 0.00000 -0.00000 -0.00000 2.62703 + R31 2.63058 0.00000 0.00000 0.00000 0.00000 2.63058 + R32 2.61402 -0.00000 0.00000 -0.00000 -0.00000 2.61401 + R33 2.04661 -0.00000 0.00000 -0.00000 -0.00000 2.04661 + R34 2.61936 0.00000 0.00000 0.00000 0.00000 2.61937 + R35 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04263 + R36 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 + R37 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 + R38 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 + A1 2.07665 0.00000 0.00000 -0.00000 -0.00000 2.07665 + A2 2.05612 0.00000 0.00000 0.00001 0.00001 2.05613 + A3 2.13362 -0.00000 0.00000 -0.00002 -0.00002 2.13360 + A4 2.16265 0.00001 0.00000 -0.00001 -0.00001 2.16263 + A5 2.08702 -0.00000 0.00000 -0.00001 -0.00001 2.08702 + A6 2.01831 -0.00000 0.00000 0.00001 0.00001 2.01833 + A7 2.12807 -0.00001 0.00000 0.00001 0.00001 2.12807 + A8 2.15671 0.00001 0.00000 0.00004 0.00004 2.15676 + A9 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 + A10 1.80288 -0.00000 0.00000 -0.00001 -0.00001 1.80287 + A11 1.90246 -0.00001 0.00000 0.00002 0.00002 1.90248 + A12 2.01498 0.00001 0.00000 0.00001 0.00001 2.01499 + A13 1.95910 0.00000 0.00000 0.00002 0.00002 1.95912 + A14 1.95008 -0.00001 0.00000 -0.00004 -0.00004 1.95004 + A15 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83756 + A16 1.79038 -0.00000 0.00000 -0.00000 -0.00000 1.79038 + A17 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94113 + A18 1.91727 0.00000 0.00000 0.00001 0.00001 1.91728 + A19 1.99117 0.00000 0.00000 0.00001 0.00001 1.99118 + A20 1.92057 -0.00000 0.00000 -0.00001 -0.00001 1.92056 + A21 1.90083 0.00000 0.00000 0.00000 0.00000 1.90083 + A22 1.79352 -0.00000 0.00000 -0.00001 -0.00001 1.79351 + A23 1.98231 0.00000 0.00000 0.00000 0.00000 1.98231 + A24 1.92167 0.00000 0.00000 0.00000 0.00000 1.92168 + A25 1.95404 -0.00000 0.00000 0.00000 0.00000 1.95404 + A26 1.91699 0.00000 0.00000 -0.00001 -0.00001 1.91698 + A27 1.89366 -0.00000 0.00000 0.00001 0.00001 1.89367 + A28 1.80126 -0.00000 0.00000 -0.00001 -0.00001 1.80125 + A29 1.95095 -0.00000 0.00000 0.00000 0.00000 1.95096 + A30 1.89095 0.00000 0.00000 -0.00001 -0.00001 1.89093 + A31 1.98027 0.00000 0.00000 0.00000 0.00000 1.98028 + A32 1.94730 -0.00000 0.00000 0.00001 0.00001 1.94731 + A33 1.89097 -0.00000 0.00000 0.00001 0.00001 1.89097 + A34 2.00723 -0.00001 0.00000 -0.00004 -0.00004 2.00719 + A35 2.08070 0.00002 0.00000 0.00002 0.00002 2.08071 + A36 2.19479 -0.00001 0.00000 0.00002 0.00002 2.19481 + A37 2.19029 0.00001 0.00000 -0.00003 -0.00003 2.19026 + A38 2.06015 0.00000 0.00000 -0.00001 -0.00001 2.06014 + A39 2.11740 -0.00001 0.00000 -0.00001 -0.00001 2.11740 + A40 2.08600 0.00000 0.00000 0.00003 0.00003 2.08602 + A41 2.04844 -0.00000 0.00000 -0.00001 -0.00001 2.04843 + A42 2.12068 0.00001 0.00000 0.00002 0.00002 2.12070 + A43 2.11375 -0.00000 0.00000 -0.00001 -0.00001 2.11373 + A44 2.09319 0.00000 0.00000 0.00001 0.00001 2.09319 + A45 2.09304 0.00000 0.00000 0.00000 0.00000 2.09305 + A46 2.09694 -0.00000 0.00000 -0.00001 -0.00001 2.09694 + A47 2.08095 0.00000 0.00000 0.00001 0.00001 2.08095 + A48 2.08392 -0.00000 0.00000 -0.00001 -0.00001 2.08391 + A49 2.11832 -0.00000 0.00000 -0.00000 -0.00000 2.11831 + A50 2.07518 0.00000 0.00000 0.00001 0.00001 2.07518 + A51 2.08992 0.00000 0.00000 0.00000 0.00000 2.08993 + A52 2.11804 -0.00000 0.00000 -0.00001 -0.00001 2.11803 + A53 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 + A54 2.08732 -0.00000 0.00000 -0.00001 -0.00001 2.08731 + A55 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 + A56 2.09662 0.00000 0.00000 0.00000 0.00000 2.09662 + A57 2.08928 -0.00000 0.00000 -0.00001 -0.00001 2.08927 + A58 2.09728 0.00000 0.00000 0.00000 0.00000 2.09729 + A59 1.92005 -0.00000 0.00000 -0.00002 -0.00002 1.92004 + A60 1.94430 0.00000 0.00000 0.00000 0.00000 1.94430 + A61 1.94156 -0.00000 0.00000 0.00000 0.00000 1.94156 + A62 1.87122 0.00000 0.00000 0.00001 0.00001 1.87122 + A63 1.89023 0.00000 0.00000 0.00000 0.00000 1.89024 + A64 1.89427 0.00000 0.00000 0.00001 0.00001 1.89428 + A65 3.13188 0.00003 0.00000 0.00006 0.00006 3.13193 + A66 3.13572 0.00001 0.00000 -0.00006 -0.00006 3.13567 + D1 0.23500 -0.00000 0.00000 0.00003 0.00003 0.23503 + D2 -3.10141 -0.00000 0.00000 -0.00000 -0.00000 -3.10141 + D3 -3.10689 -0.00000 0.00000 -0.00001 -0.00001 -3.10691 + D4 -0.16012 0.00000 0.00000 -0.00004 -0.00004 -0.16017 + D5 -1.05370 0.00000 0.00000 -0.00012 -0.00012 -1.05382 + D6 1.01887 0.00000 0.00000 -0.00013 -0.00013 1.01874 + D7 3.13492 0.00000 0.00000 -0.00012 -0.00012 3.13480 + D8 2.28596 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0.00000 -0.00002 -0.00002 3.13428 + D79 -0.00369 -0.00000 0.00000 -0.00002 -0.00002 -0.00371 + D80 0.00065 0.00000 0.00000 0.00002 0.00002 0.00067 + D81 -3.13943 0.00000 0.00000 0.00003 0.00003 -3.13940 + D82 -3.13565 0.00000 0.00000 0.00002 0.00002 -3.13563 + D83 0.00745 0.00000 0.00000 0.00003 0.00003 0.00748 + D84 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 + D85 -0.00399 -0.00000 0.00000 -0.00001 -0.00001 -0.00400 + D86 0.00144 -0.00000 0.00000 0.00001 0.00001 0.00144 + D87 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 + D88 -3.14141 -0.00000 0.00000 -0.00001 -0.00001 -3.14142 + D89 -0.00342 -0.00000 0.00000 -0.00000 -0.00000 -0.00342 + D90 -0.00977 0.00000 0.00000 -0.00001 -0.00001 -0.00978 + D91 3.12822 0.00000 0.00000 -0.00001 -0.00001 3.12822 + Item Value Threshold Converged? + Maximum Force 0.000025 0.000450 YES + RMS Force 0.000005 0.000300 YES + Maximum Displacement 0.000524 0.001800 YES + RMS Displacement 0.000126 0.001200 YES + Predicted change in Energy=-2.906128D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0838 -DE/DX = 0.0 ! + ! R2 R(2,3) 1.3736 -DE/DX = 0.0 ! + ! R3 R(2,34) 1.4876 -DE/DX = 0.0 ! + ! R4 R(3,4) 1.3303 -DE/DX = 0.0 ! + ! R5 R(3,33) 1.0848 -DE/DX = 0.0 ! + ! R6 R(4,5) 1.4704 -DE/DX = 0.0 ! + ! R7 R(4,8) 1.4736 -DE/DX = 0.0 ! + ! R8 R(5,6) 1.53 -DE/DX = 0.0 ! + ! R9 R(5,10) 1.0898 -DE/DX = 0.0 ! + ! R10 R(5,11) 1.5535 -DE/DX = 0.0 ! + ! R11 R(6,7) 1.5271 -DE/DX = 0.0 ! + ! R12 R(6,12) 1.0858 -DE/DX = 0.0 ! + ! R13 R(6,13) 1.0908 -DE/DX = 0.0 ! + ! R14 R(7,8) 1.5215 -DE/DX = 0.0 ! + ! R15 R(7,14) 1.0874 -DE/DX = 0.0 ! + ! R16 R(7,15) 1.0921 -DE/DX = 0.0 ! + ! R17 R(8,9) 1.0883 -DE/DX = 0.0 ! + ! R18 R(8,16) 1.0933 -DE/DX = 0.0 ! + ! R19 R(11,17) 1.2246 -DE/DX = 0.0 ! + ! R20 R(11,18) 1.2728 -DE/DX = 0.0 ! + ! R21 R(18,19) 1.3412 -DE/DX = 0.0 ! + ! R22 R(19,21) 1.1544 -DE/DX = 0.0 ! + ! R23 R(20,21) 1.242 -DE/DX = 0.0 ! + ! R24 R(21,25) 1.3995 -DE/DX = 0.0 ! + ! R25 R(22,29) 1.0818 -DE/DX = 0.0 ! + ! R26 R(23,30) 1.0817 -DE/DX = 0.0 ! + ! R27 R(24,26) 1.0816 -DE/DX = 0.0 ! + ! R28 R(25,27) 1.3959 -DE/DX = 0.0 ! + ! R29 R(25,28) 1.3942 -DE/DX = 0.0 ! + ! R30 R(26,29) 1.3902 -DE/DX = 0.0 ! + ! R31 R(26,30) 1.392 -DE/DX = 0.0 ! + ! R32 R(27,30) 1.3833 -DE/DX = 0.0 ! + ! R33 R(27,31) 1.083 -DE/DX = 0.0 ! + ! R34 R(28,29) 1.3861 -DE/DX = 0.0 ! + ! R35 R(28,32) 1.0809 -DE/DX = 0.0 ! + ! R36 R(34,35) 1.0925 -DE/DX = 0.0 ! + ! R37 R(34,36) 1.0921 -DE/DX = 0.0 ! + ! R38 R(34,37) 1.0895 -DE/DX = 0.0 ! + ! A1 A(1,2,3) 118.9833 -DE/DX = 0.0 ! + ! A2 A(1,2,34) 117.807 -DE/DX = 0.0 ! + ! A3 A(3,2,34) 122.2473 -DE/DX = 0.0 ! + ! A4 A(2,3,4) 123.9105 -DE/DX = 0.0 ! + ! A5 A(2,3,33) 119.5776 -DE/DX = 0.0 ! + ! A6 A(4,3,33) 115.6409 -DE/DX = 0.0 ! + ! A7 A(3,4,5) 121.9293 -DE/DX = 0.0 ! + ! A8 A(3,4,8) 123.5705 -DE/DX = 0.0 ! + ! A9 A(5,4,8) 111.4311 -DE/DX = 0.0 ! + ! A10 A(4,5,6) 103.2971 -DE/DX = 0.0 ! + ! A11 A(4,5,10) 109.0031 -DE/DX = 0.0 ! + ! A12 A(4,5,11) 115.4498 -DE/DX = 0.0 ! + ! A13 A(6,5,10) 112.2481 -DE/DX = 0.0 ! + ! A14 A(6,5,11) 111.7311 -DE/DX = 0.0 ! + ! A15 A(10,5,11) 105.2848 -DE/DX = 0.0 ! + ! A16 A(5,6,7) 102.5813 -DE/DX = 0.0 ! + ! A17 A(5,6,12) 111.2188 -DE/DX = 0.0 ! + ! A18 A(5,6,13) 109.8517 -DE/DX = 0.0 ! + ! A19 A(7,6,12) 114.0857 -DE/DX = 0.0 ! + ! A20 A(7,6,13) 110.0405 -DE/DX = 0.0 ! + ! A21 A(12,6,13) 108.9097 -DE/DX = 0.0 ! + ! A22 A(6,7,8) 102.7613 -DE/DX = 0.0 ! + ! A23 A(6,7,14) 113.5778 -DE/DX = 0.0 ! + ! A24 A(6,7,15) 110.1038 -DE/DX = 0.0 ! + ! A25 A(8,7,14) 111.9584 -DE/DX = 0.0 ! + ! A26 A(8,7,15) 109.8353 -DE/DX = 0.0 ! + ! A27 A(14,7,15) 108.4985 -DE/DX = 0.0 ! + ! A28 A(4,8,7) 103.2046 -DE/DX = 0.0 ! + ! A29 A(4,8,9) 111.7815 -DE/DX = 0.0 ! + ! A30 A(4,8,16) 108.3434 -DE/DX = 0.0 ! + ! A31 A(7,8,9) 113.4612 -DE/DX = 0.0 ! + ! A32 A(7,8,16) 111.5721 -DE/DX = 0.0 ! + ! A33 A(9,8,16) 108.3445 -DE/DX = 0.0 ! + ! A34 A(5,11,17) 115.0058 -DE/DX = 0.0 ! + ! A35 A(5,11,18) 119.2151 -DE/DX = 0.0 ! + ! A36 A(17,11,18) 125.752 -DE/DX = 0.0 ! + ! A37 A(11,18,19) 125.4942 -DE/DX = 0.0 ! + ! A38 A(19,21,20) 118.0377 -DE/DX = 0.0 ! + ! A39 A(19,21,25) 121.3182 -DE/DX = 0.0 ! + ! A40 A(20,21,25) 119.5188 -DE/DX = 0.0 ! + ! A41 A(21,25,27) 117.3668 -DE/DX = 0.0 ! + ! A42 A(21,25,28) 121.5059 -DE/DX = 0.0 ! + ! A43 A(27,25,28) 121.1089 -DE/DX = 0.0 ! + ! A44 A(24,26,29) 119.9308 -DE/DX = 0.0 ! + ! A45 A(24,26,30) 119.9224 -DE/DX = 0.0 ! + ! A46 A(29,26,30) 120.1461 -DE/DX = 0.0 ! + ! A47 A(25,27,30) 119.2294 -DE/DX = 0.0 ! + ! A48 A(25,27,31) 119.3997 -DE/DX = 0.0 ! + ! A49 A(30,27,31) 121.3705 -DE/DX = 0.0 ! + ! A50 A(25,28,29) 118.899 -DE/DX = 0.0 ! + ! A51 A(25,28,32) 119.7438 -DE/DX = 0.0 ! + ! A52 A(29,28,32) 121.3548 -DE/DX = 0.0 ! + ! A53 A(22,29,26) 119.9559 -DE/DX = 0.0 ! + ! A54 A(22,29,28) 119.5946 -DE/DX = 0.0 ! + ! A55 A(26,29,28) 120.4492 -DE/DX = 0.0 ! + ! A56 A(23,30,26) 120.1276 -DE/DX = 0.0 ! + ! A57 A(23,30,27) 119.7068 -DE/DX = 0.0 ! + ! A58 A(26,30,27) 120.1655 -DE/DX = 0.0 ! + ! A59 A(2,34,35) 110.011 -DE/DX = 0.0 ! + ! A60 A(2,34,36) 111.4002 -DE/DX = 0.0 ! + ! A61 A(2,34,37) 111.2432 -DE/DX = 0.0 ! + ! A62 A(35,34,36) 107.2128 -DE/DX = 0.0 ! + ! A63 A(35,34,37) 108.3023 -DE/DX = 0.0 ! + ! A64 A(36,34,37) 108.5335 -DE/DX = 0.0 ! + ! A65 L(18,19,21,3,-1) 179.4434 -DE/DX = 0.0 ! + ! A66 L(18,19,21,3,-2) 179.6637 -DE/DX = 0.0 ! + ! D1 D(1,2,3,4) 13.4646 -DE/DX = 0.0 ! + ! D2 D(1,2,3,33) -177.6979 -DE/DX = 0.0 ! + ! D3 D(34,2,3,4) -178.0119 -DE/DX = 0.0 ! + ! D4 D(34,2,3,33) -9.1744 -DE/DX = 0.0 ! + ! D5 D(1,2,34,35) -60.3725 -DE/DX = 0.0 ! + ! D6 D(1,2,34,36) 58.377 -DE/DX = 0.0 ! + ! D7 D(1,2,34,37) 179.6177 -DE/DX = 0.0 ! + ! D8 D(3,2,34,35) 130.9757 -DE/DX = 0.0 ! + ! D9 D(3,2,34,36) -110.2748 -DE/DX = 0.0 ! + ! D10 D(3,2,34,37) 10.9659 -DE/DX = 0.0 ! + ! D11 D(2,3,4,5) 175.3672 -DE/DX = 0.0 ! + ! D12 D(2,3,4,8) -26.1568 -DE/DX = 0.0 ! + ! D13 D(33,3,4,5) 6.1308 -DE/DX = 0.0 ! + ! D14 D(33,3,4,8) 164.6067 -DE/DX = 0.0 ! + ! D15 D(3,4,5,6) 149.0195 -DE/DX = 0.0 ! + ! D16 D(3,4,5,10) 29.4904 -DE/DX = 0.0 ! + ! D17 D(3,4,5,11) -88.7173 -DE/DX = 0.0 ! + ! D18 D(8,4,5,6) -11.8087 -DE/DX = 0.0 ! + ! D19 D(8,4,5,10) -131.3377 -DE/DX = 0.0 ! + ! D20 D(8,4,5,11) 110.4546 -DE/DX = 0.0 ! + ! D21 D(3,4,8,7) -174.1786 -DE/DX = 0.0 ! + ! D22 D(3,4,8,9) 63.5359 -DE/DX = 0.0 ! + ! D23 D(3,4,8,16) -55.7758 -DE/DX = 0.0 ! + ! D24 D(5,4,8,7) -13.7213 -DE/DX = 0.0 ! + ! D25 D(5,4,8,9) -136.0069 -DE/DX = 0.0 ! + ! D26 D(5,4,8,16) 104.6815 -DE/DX = 0.0 ! + ! D27 D(4,5,6,7) 32.3929 -DE/DX = 0.0 ! + ! D28 D(4,5,6,12) 154.7506 -DE/DX = 0.0 ! + ! D29 D(4,5,6,13) -84.5999 -DE/DX = 0.0 ! + ! D30 D(10,5,6,7) 149.6627 -DE/DX = 0.0 ! + ! D31 D(10,5,6,12) -87.9795 -DE/DX = 0.0 ! + ! D32 D(10,5,6,13) 32.67 -DE/DX = 0.0 ! + ! D33 D(11,5,6,7) -92.3252 -DE/DX = 0.0 ! + ! D34 D(11,5,6,12) 30.0326 -DE/DX = 0.0 ! + ! D35 D(11,5,6,13) 150.6821 -DE/DX = 0.0 ! + ! D36 D(4,5,11,17) -176.0015 -DE/DX = 0.0 ! + ! D37 D(4,5,11,18) 5.7838 -DE/DX = 0.0 ! + ! D38 D(6,5,11,17) -58.3632 -DE/DX = 0.0 ! + ! D39 D(6,5,11,18) 123.4222 -DE/DX = 0.0 ! + ! D40 D(10,5,11,17) 63.7407 -DE/DX = 0.0 ! + ! D41 D(10,5,11,18) -114.474 -DE/DX = 0.0 ! + ! D42 D(5,6,7,8) -41.1131 -DE/DX = 0.0 ! + ! D43 D(5,6,7,14) -162.2558 -DE/DX = 0.0 ! + ! D44 D(5,6,7,15) 75.8479 -DE/DX = 0.0 ! + ! D45 D(12,6,7,8) -161.5088 -DE/DX = 0.0 ! + ! D46 D(12,6,7,14) 77.3485 -DE/DX = 0.0 ! + ! D47 D(12,6,7,15) -44.5478 -DE/DX = 0.0 ! + ! D48 D(13,6,7,8) 75.7447 -DE/DX = 0.0 ! + ! D49 D(13,6,7,14) -45.398 -DE/DX = 0.0 ! + ! D50 D(13,6,7,15) -167.2944 -DE/DX = 0.0 ! + ! D51 D(6,7,8,4) 33.6229 -DE/DX = 0.0 ! + ! D52 D(6,7,8,9) 154.776 -DE/DX = 0.0 ! + ! D53 D(6,7,8,16) -82.5046 -DE/DX = 0.0 ! + ! D54 D(14,7,8,4) 155.8664 -DE/DX = 0.0 ! + ! D55 D(14,7,8,9) -82.9805 -DE/DX = 0.0 ! + ! D56 D(14,7,8,16) 39.7389 -DE/DX = 0.0 ! + ! D57 D(15,7,8,4) -83.529 -DE/DX = 0.0 ! + ! D58 D(15,7,8,9) 37.624 -DE/DX = 0.0 ! + ! D59 D(15,7,8,16) 160.3435 -DE/DX = 0.0 ! + ! D60 D(5,11,18,19) -13.1491 -DE/DX = 0.0 ! + ! D61 D(17,11,18,19) 168.8447 -DE/DX = 0.0 ! + ! D62 D(11,18,21,20) 84.2795 -DE/DX = 0.0 ! + ! D63 D(11,18,21,25) -83.3709 -DE/DX = 0.0 ! + ! D64 D(19,21,25,27) -11.1683 -DE/DX = 0.0 ! + ! D65 D(19,21,25,28) 167.284 -DE/DX = 0.0 ! + ! D66 D(20,21,25,27) -178.8039 -DE/DX = 0.0 ! + ! D67 D(20,21,25,28) -0.3517 -DE/DX = 0.0 ! + ! D68 D(21,25,27,30) 178.2738 -DE/DX = 0.0 ! + ! D69 D(21,25,27,31) -1.9465 -DE/DX = 0.0 ! + ! D70 D(28,25,27,30) -0.1849 -DE/DX = 0.0 ! + ! D71 D(28,25,27,31) 179.5948 -DE/DX = 0.0 ! + ! D72 D(21,25,28,29) -177.9984 -DE/DX = 0.0 ! + ! D73 D(21,25,28,32) 2.5625 -DE/DX = 0.0 ! + ! D74 D(27,25,28,29) 0.3962 -DE/DX = 0.0 ! + ! D75 D(27,25,28,32) -179.043 -DE/DX = 0.0 ! + ! D76 D(24,26,29,22) -0.1154 -DE/DX = 0.0 ! + ! D77 D(24,26,29,28) -179.9085 -DE/DX = 0.0 ! + ! D78 D(30,26,29,22) 179.5817 -DE/DX = 0.0 ! + ! D79 D(30,26,29,28) -0.2114 -DE/DX = 0.0 ! + ! D80 D(24,26,30,23) 0.0375 -DE/DX = 0.0 ! + ! D81 D(24,26,30,27) -179.8758 -DE/DX = 0.0 ! + ! D82 D(29,26,30,23) -179.6597 -DE/DX = 0.0 ! + ! D83 D(29,26,30,27) 0.427 -DE/DX = 0.0 ! + ! D84 D(25,27,30,23) 179.8576 -DE/DX = 0.0 ! + ! D85 D(25,27,30,26) -0.2287 -DE/DX = 0.0 ! + ! D86 D(31,27,30,23) 0.0824 -DE/DX = 0.0 ! + ! D87 D(31,27,30,26) 179.9961 -DE/DX = 0.0 ! + ! D88 D(25,28,29,22) -179.9897 -DE/DX = 0.0 ! + ! D89 D(25,28,29,26) -0.1958 -DE/DX = 0.0 ! + ! D90 D(32,28,29,22) -0.5599 -DE/DX = 0.0 ! + ! D91 D(32,28,29,26) 179.234 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.443563D+01 0.112742D+02 0.376068D+02 + x -0.208737D+01 -0.530558D+01 -0.176975D+02 + y 0.192237D+01 0.488618D+01 0.162985D+02 + z 0.340913D+01 0.866514D+01 0.289038D+02 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.284558D+03 0.421672D+02 0.469173D+02 + aniso 0.145577D+03 0.215723D+02 0.240024D+02 + xx 0.347144D+03 0.514414D+02 0.572363D+02 + yx 0.406606D+02 0.602528D+01 0.670403D+01 + yy 0.301000D+03 0.446036D+02 0.496282D+02 + zx 0.538071D+01 0.797339D+00 0.887159D+00 + zy 0.128718D+02 0.190740D+01 0.212227D+01 + zz 0.205531D+03 0.304565D+02 0.338875D+02 + + ---------------------------------------------------------------------- + + + 1 1.06136716 2.88979789 3.85342925 + 6 1.77569136 4.10227764 2.36542780 + 6 2.99538480 3.02584631 0.34263238 + 7 2.94998122 0.56641203 -0.17570814 + 6 4.12747257 -0.47447344 -2.46727650 + 6 4.96601735 -3.11585381 -1.64298552 + 6 2.94211235 -3.84632711 0.28002053 + 6 2.55196891 -1.40595767 1.74949100 + 1 0.69313843 -1.26109558 2.61749203 + 1 5.71935468 0.71703006 -3.00368724 + 6 2.40079657 -0.57312868 -4.83935876 + 1 5.09493404 -4.38844581 -3.24728268 + 1 6.80819607 -3.01050632 -0.72416291 + 1 3.49501880 -5.40077461 1.50488584 + 1 1.19641159 -4.36623031 -0.69024724 + 1 3.97875411 -1.17147921 3.22518812 + 8 3.34834132 -1.57447815 -6.69806217 + 8 0.20984392 0.41437131 -4.73853135 + 1 -0.97769515 1.14813909 -2.62302192 + 8 -1.48887540 3.93617100 0.03147568 + 7 -1.98293706 1.79730720 -0.79903916 + 1 -6.00879356 -0.58583299 6.46029721 + 1 -5.43620433 -5.92824400 0.40419439 + 1 -6.83647699 -4.84180250 4.73147546 + 6 -3.33023152 0.09297527 0.70916700 + 6 -5.85045935 -3.45494450 3.59905654 + 6 -3.79694677 -2.30350807 -0.28952442 + 6 -4.12428216 0.73368207 3.13816161 + 6 -5.38293076 -1.06030132 4.57290352 + 6 -5.06294770 -4.06819696 1.16519473 + 1 -3.16766736 -2.74111747 -2.18718490 + 1 -3.76654786 2.61109606 3.85906198 + 1 3.77991641 4.22677914 -1.12193263 + 6 1.80587363 6.87409761 2.83349307 + 1 -0.11287782 7.55308809 3.17957519 + 1 2.92984230 7.34430397 4.49926227 + 1 2.57150636 7.89520996 1.21782508 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.443563D+01 0.112742D+02 0.376068D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.443563D+01 0.112742D+02 0.376068D+02 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 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\\-0.00000003,0.00000289,0.00000154,-0.00001018,-0.00000492,-0.0000108 + 1,-0.00000429,-0.00000030,-0.00000003,-0.00000003,0.00000102,0.0000000 + 3,0.00000182,-0.00000105,-0.00000679,0.00000305,0.00000233,0.00000339, + 0.00000196,0.00000341,0.00000033,0.00000251,0.00000459,-0.00000058,-0. + 00000094,0.00000131,0.00000045,0.00000111,0.00000622,0.00000283,-0.000 + 00556,-0.00001021,0.00000945,0.00000250,0.00000401,0.00000326,0.000002 + 04,0.00000533,0.00000069,0.00000233,0.00000365,0.00000226,0.00000355,0 + .00000147,0.00000428,-0.00000007,0.00000303,0.00000004,0.00000429,0.00 + 000547,-0.00000074,0.00000442,0.00000620,0.00000515,-0.00001072,0.0000 + 0505,-0.00000277,0.00000160,0.00000709,0.00000134,0.00000656,-0.000013 + 42,-0.00001172,-0.00000074,-0.00000372,-0.00000052,0.00000325,-0.00000 + 318,0.00000385,0.00000165,-0.00000369,0.00000169,0.00000450,-0.0000064 + 0,0.00000875,0.00000171,-0.00000331,0.00000074,0.00000165,-0.00000116, + 0.00000087,-0.00000047,-0.00000176,-0.00000253,-0.00000062,-0.00000344 + ,-0.00000022,0.00000147,-0.00000339,0.00000283,0.00000281,-0.00000268, + 0.00000306,-0.00000099,-0.00000278,-0.00000103,-0.00000167,0.00000125, + -0.00000174,-0.00000517,-0.00000031,-0.00000405,-0.00000425,-0.0000006 + 3,-0.00000415,-0.00000428,0.00000138,-0.00000491,-0.00000479,0.0000006 + 6,-0.00000424\\\@ + + + WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. + WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... + AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY + Job cpu time: 1 days 17 hours 30 minutes 8.5 seconds. + Elapsed time: 0 days 1 hours 44 minutes 9.8 seconds. + File lengths (MBytes): RWF= 2448 Int= 0 D2E= 0 Chk= 80 Scr= 16 + Normal termination of Gaussian 16 at Wed Jul 25 08:33:32 2018. diff --git a/goodvibes/examples/gconf_ee_boltz/Aminoxylation_TS2_S.log b/goodvibes/examples/gconf_ee_boltz/Aminoxylation_TS2_S.log new file mode 100755 index 0000000..dfc8664 --- /dev/null +++ b/goodvibes/examples/gconf_ee_boltz/Aminoxylation_TS2_S.log @@ -0,0 +1,48170 @@ +Job Start Time: Wed Jul 18 19:06:23 MDT 2018 +SLURM Job ID: 1105372 +SLURM Job Name: TS_ROanti8_b + Entering Gaussian System, Link 0=/projects/jvalegre@colostate.edu/g16/g16 + Initial command: + /projects/jvalegre@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/jvalegre@colostate.edu/1105372/Gau-61423.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/1105372/" + Entering Link 1 = /projects/jvalegre@colostate.edu/g16/l1.exe PID= 61424. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 18-Jul-2018 + ****************************************** + %chk=kuf5ss5g.chk + %nprocshared=24 + Will use up to 24 processors via shared memory. + %mem=98GB + ---------------------------------------------------------------------- + # opt=(calcfc,ts,recalc=10,noeigentest,maxcycles=200) freq=noraman scr + f=(solvent=Chloroform,smd) def2tzvpp empiricaldispersion=gd3 m062x + ---------------------------------------------------------------------- + 1/5=1,6=200,10=4,11=1,18=20,26=3,38=1,71=10/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=44,7=202,11=2,25=1,30=1,70=32201,71=2,72=7,74=-55,124=31,140=1/1,2,3; + 4//1; + 5/5=2,38=5,53=7/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1,13=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/10=1,18=20,25=1/1,2,3,16; + 1/5=1,6=200,10=4,11=1,18=20,26=3,71=10/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=44,7=202,11=2,25=1,30=1,70=32205,71=1,72=7,74=-55,124=31/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=7/2; + 7//1,2,3,16; + 1/5=1,6=200,11=1,18=20,26=3,71=10/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ------------------- + Title Card Required + ------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 2.37605 -0.66039 0.23865 + C 2.24134 -1.12833 -1.27394 + O 3.06058 -2.00512 -1.54841 + O 1.35917 -0.58323 -2.00616 + H 0.09799 0.1622 -1.62732 + H 3.38576 -0.24497 0.3276 + N 1.42132 0.36354 0.7185 + C 1.4566 1.62832 0.30186 + C 0.47747 2.58582 0.54646 + H -0.29187 2.3746 1.28313 + O -0.62873 1.95703 -1.10115 + N -0.76281 0.69915 -1.25018 + C 0.6165 -0.13212 1.85092 + H -0.33437 -0.54205 1.48701 + H 0.39871 0.68731 2.54058 + C 1.50567 -1.22923 2.44743 + H 0.92797 -1.95083 3.03294 + H 2.25499 -0.77817 3.10894 + C 2.17115 -1.84485 1.2073 + H 3.11457 -2.34884 1.42228 + C -1.81969 0.00128 -0.66286 + C -2.85424 0.66271 0.01886 + C -3.89108 -0.08605 0.56797 + C -3.90831 -1.47906 0.44006 + C -2.87477 -2.12989 -0.24271 + C -1.82634 -1.40036 -0.79396 + H -2.83575 1.74456 0.08653 + H -4.69705 0.4201 1.09232 + H -4.7253 -2.05404 0.86615 + H -2.88653 -3.21114 -0.34638 + H -1.01548 -1.88444 -1.33127 + H 1.5096 -2.58586 0.74594 + C 0.64382 4.01343 0.12826 + H 0.86371 4.66174 0.98689 + H 1.45127 4.12649 -0.60174 + H -0.28127 4.37915 -0.33292 + H 2.24027 1.84819 -0.41899 + + Add virtual bond connecting atoms H5 and O4 Dist= 2.86D+00. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.589 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.0954 calculate D2E/DX2 analytically ! + ! R3 R(1,7) 1.4799 calculate D2E/DX2 analytically ! + ! R4 R(1,19) 1.5438 calculate D2E/DX2 analytically ! + ! R5 R(2,3) 1.231 calculate D2E/DX2 analytically ! + ! R6 R(2,4) 1.2695 calculate D2E/DX2 analytically ! + ! R7 R(4,5) 1.5132 calculate D2E/DX2 analytically ! + ! R8 R(5,12) 1.0824 calculate D2E/DX2 analytically ! + ! R9 R(7,8) 1.3321 calculate D2E/DX2 analytically ! + ! R10 R(7,13) 1.4751 calculate D2E/DX2 analytically ! + ! R11 R(8,9) 1.3912 calculate D2E/DX2 analytically ! + ! R12 R(8,37) 1.0872 calculate D2E/DX2 analytically ! + ! R13 R(9,10) 1.0859 calculate D2E/DX2 analytically ! + ! R14 R(9,33) 1.4969 calculate D2E/DX2 analytically ! + ! R15 R(11,12) 1.2738 calculate D2E/DX2 analytically ! + ! R16 R(12,21) 1.3961 calculate D2E/DX2 analytically ! + ! R17 R(13,14) 1.0976 calculate D2E/DX2 analytically ! + ! R18 R(13,15) 1.0929 calculate D2E/DX2 analytically ! + ! R19 R(13,16) 1.533 calculate D2E/DX2 analytically ! + ! R20 R(16,17) 1.0942 calculate D2E/DX2 analytically ! + ! R21 R(16,18) 1.0966 calculate D2E/DX2 analytically ! + ! R22 R(16,19) 1.5361 calculate D2E/DX2 analytically ! + ! R23 R(19,20) 1.091 calculate D2E/DX2 analytically ! + ! R24 R(19,32) 1.0953 calculate D2E/DX2 analytically ! + ! R25 R(21,22) 1.4045 calculate D2E/DX2 analytically ! + ! R26 R(21,26) 1.4078 calculate D2E/DX2 analytically ! + ! R27 R(22,23) 1.3918 calculate D2E/DX2 analytically ! + ! R28 R(22,27) 1.0841 calculate D2E/DX2 analytically ! + ! R29 R(23,24) 1.399 calculate D2E/DX2 analytically ! + ! R30 R(23,28) 1.0866 calculate D2E/DX2 analytically ! + ! R31 R(24,25) 1.3993 calculate D2E/DX2 analytically ! + ! R32 R(24,29) 1.0861 calculate D2E/DX2 analytically ! + ! R33 R(25,26) 1.3911 calculate D2E/DX2 analytically ! + ! R34 R(25,30) 1.0863 calculate D2E/DX2 analytically ! + ! R35 R(26,31) 1.0865 calculate D2E/DX2 analytically ! + ! R36 R(33,34) 1.0981 calculate D2E/DX2 analytically ! + ! R37 R(33,35) 1.0944 calculate D2E/DX2 analytically ! + ! R38 R(33,36) 1.0965 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 105.4926 calculate D2E/DX2 analytically ! + ! A2 A(2,1,7) 117.2385 calculate D2E/DX2 analytically ! + ! A3 A(2,1,19) 111.1051 calculate D2E/DX2 analytically ! + ! A4 A(6,1,7) 107.8138 calculate D2E/DX2 analytically ! + ! A5 A(6,1,19) 111.2445 calculate D2E/DX2 analytically ! + ! A6 A(7,1,19) 103.9908 calculate D2E/DX2 analytically ! + ! A7 A(1,2,3) 111.4434 calculate D2E/DX2 analytically ! + ! A8 A(1,2,4) 118.7842 calculate D2E/DX2 analytically ! + ! A9 A(3,2,4) 129.7721 calculate D2E/DX2 analytically ! + ! A10 A(2,4,5) 130.2641 calculate D2E/DX2 analytically ! + ! A11 A(1,7,8) 122.5756 calculate D2E/DX2 analytically ! + ! A12 A(1,7,13) 111.6186 calculate D2E/DX2 analytically ! + ! A13 A(8,7,13) 125.0021 calculate D2E/DX2 analytically ! + ! A14 A(7,8,9) 125.441 calculate D2E/DX2 analytically ! + ! A15 A(7,8,37) 114.7375 calculate D2E/DX2 analytically ! + ! A16 A(9,8,37) 118.9915 calculate D2E/DX2 analytically ! + ! A17 A(8,9,10) 118.9491 calculate D2E/DX2 analytically ! + ! A18 A(8,9,33) 121.9444 calculate D2E/DX2 analytically ! + ! A19 A(10,9,33) 116.9863 calculate D2E/DX2 analytically ! + ! A20 A(5,12,11) 116.549 calculate D2E/DX2 analytically ! + ! A21 A(5,12,21) 120.0443 calculate D2E/DX2 analytically ! + ! A22 A(11,12,21) 121.6093 calculate D2E/DX2 analytically ! + ! A23 A(7,13,14) 110.1 calculate D2E/DX2 analytically ! + ! A24 A(7,13,15) 109.9518 calculate D2E/DX2 analytically ! + ! A25 A(7,13,16) 102.87 calculate D2E/DX2 analytically ! + ! A26 A(14,13,15) 108.4581 calculate D2E/DX2 analytically ! + ! A27 A(14,13,16) 111.3592 calculate D2E/DX2 analytically ! + ! A28 A(15,13,16) 113.992 calculate D2E/DX2 analytically ! + ! A29 A(13,16,17) 111.9591 calculate D2E/DX2 analytically ! + ! A30 A(13,16,18) 109.6751 calculate D2E/DX2 analytically ! + ! A31 A(13,16,19) 102.9408 calculate D2E/DX2 analytically ! + ! A32 A(17,16,18) 108.0129 calculate D2E/DX2 analytically ! + ! A33 A(17,16,19) 113.355 calculate D2E/DX2 analytically ! + ! A34 A(18,16,19) 110.8434 calculate D2E/DX2 analytically ! + ! A35 A(1,19,16) 104.8668 calculate D2E/DX2 analytically ! + ! A36 A(1,19,20) 111.3026 calculate D2E/DX2 analytically ! + ! A37 A(1,19,32) 109.5698 calculate D2E/DX2 analytically ! + ! A38 A(16,19,20) 113.62 calculate D2E/DX2 analytically ! + ! A39 A(16,19,32) 110.4586 calculate D2E/DX2 analytically ! + ! A40 A(20,19,32) 107.024 calculate D2E/DX2 analytically ! + ! A41 A(12,21,22) 121.7652 calculate D2E/DX2 analytically ! + ! A42 A(12,21,26) 117.5234 calculate D2E/DX2 analytically ! + ! A43 A(22,21,26) 120.7048 calculate D2E/DX2 analytically ! + ! A44 A(21,22,23) 119.1361 calculate D2E/DX2 analytically ! + ! A45 A(21,22,27) 119.189 calculate D2E/DX2 analytically ! + ! A46 A(23,22,27) 121.6628 calculate D2E/DX2 analytically ! + ! A47 A(22,23,24) 120.582 calculate D2E/DX2 analytically ! + ! A48 A(22,23,28) 119.4947 calculate D2E/DX2 analytically ! + ! A49 A(24,23,28) 119.9211 calculate D2E/DX2 analytically ! + ! A50 A(23,24,25) 119.9113 calculate D2E/DX2 analytically ! + ! A51 A(23,24,29) 120.0353 calculate D2E/DX2 analytically ! + ! A52 A(25,24,29) 120.0528 calculate D2E/DX2 analytically ! + ! A53 A(24,25,26) 120.404 calculate D2E/DX2 analytically ! + ! A54 A(24,25,30) 120.1024 calculate D2E/DX2 analytically ! + ! A55 A(26,25,30) 119.4936 calculate D2E/DX2 analytically ! + ! A56 A(21,26,25) 119.2608 calculate D2E/DX2 analytically ! + ! A57 A(21,26,31) 119.0854 calculate D2E/DX2 analytically ! + ! A58 A(25,26,31) 121.6517 calculate D2E/DX2 analytically ! + ! A59 A(9,33,34) 111.5223 calculate D2E/DX2 analytically ! + ! A60 A(9,33,35) 111.5229 calculate D2E/DX2 analytically ! + ! A61 A(9,33,36) 109.9901 calculate D2E/DX2 analytically ! + ! A62 A(34,33,35) 108.2297 calculate D2E/DX2 analytically ! + ! A63 A(34,33,36) 107.5122 calculate D2E/DX2 analytically ! + ! A64 A(35,33,36) 107.9075 calculate D2E/DX2 analytically ! + ! A65 L(4,5,12,7,-1) 173.9985 calculate D2E/DX2 analytically ! + ! A66 L(4,5,12,7,-2) 180.6508 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) 61.8711 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,4) -117.9545 calculate D2E/DX2 analytically ! + ! D3 D(7,1,2,3) -178.1458 calculate D2E/DX2 analytically ! + ! D4 D(7,1,2,4) 2.0286 calculate D2E/DX2 analytically ! + ! D5 D(19,1,2,3) -58.7947 calculate D2E/DX2 analytically ! + ! D6 D(19,1,2,4) 121.3796 calculate D2E/DX2 analytically ! + ! D7 D(2,1,7,8) -69.507 calculate D2E/DX2 analytically ! + ! D8 D(2,1,7,13) 120.2934 calculate D2E/DX2 analytically ! + ! D9 D(6,1,7,8) 49.2419 calculate D2E/DX2 analytically ! + ! D10 D(6,1,7,13) -120.9576 calculate D2E/DX2 analytically ! + ! D11 D(19,1,7,8) 167.4252 calculate D2E/DX2 analytically ! + ! D12 D(19,1,7,13) -2.7744 calculate D2E/DX2 analytically ! + ! D13 D(2,1,19,16) -147.1328 calculate D2E/DX2 analytically ! + ! D14 D(2,1,19,20) 89.6058 calculate D2E/DX2 analytically ! + ! D15 D(2,1,19,32) -28.5666 calculate D2E/DX2 analytically ! + ! D16 D(6,1,19,16) 95.6575 calculate D2E/DX2 analytically ! + ! D17 D(6,1,19,20) -27.6038 calculate D2E/DX2 analytically ! + ! D18 D(6,1,19,32) -145.7762 calculate D2E/DX2 analytically ! + ! D19 D(7,1,19,16) -20.136 calculate D2E/DX2 analytically ! + ! D20 D(7,1,19,20) -143.3974 calculate D2E/DX2 analytically ! + ! D21 D(7,1,19,32) 98.4302 calculate D2E/DX2 analytically ! + ! D22 D(1,2,4,5) -21.1044 calculate D2E/DX2 analytically ! + ! D23 D(3,2,4,5) 159.1068 calculate D2E/DX2 analytically ! + ! D24 D(2,4,12,11) 91.2718 calculate D2E/DX2 analytically ! + ! D25 D(2,4,12,21) -69.9957 calculate D2E/DX2 analytically ! + ! D26 D(1,7,8,9) 169.5013 calculate D2E/DX2 analytically ! + ! D27 D(1,7,8,37) 0.0983 calculate D2E/DX2 analytically ! + ! D28 D(13,7,8,9) -21.6374 calculate D2E/DX2 analytically ! + ! D29 D(13,7,8,37) 168.9596 calculate D2E/DX2 analytically ! + ! D30 D(1,7,13,14) -94.3598 calculate D2E/DX2 analytically ! + ! D31 D(1,7,13,15) 146.1998 calculate D2E/DX2 analytically ! + ! D32 D(1,7,13,16) 24.4197 calculate D2E/DX2 analytically ! + ! D33 D(8,7,13,14) 95.7253 calculate D2E/DX2 analytically ! + ! D34 D(8,7,13,15) -23.7151 calculate D2E/DX2 analytically ! + ! D35 D(8,7,13,16) -145.4952 calculate D2E/DX2 analytically ! + ! D36 D(7,8,9,10) 12.3934 calculate D2E/DX2 analytically ! + ! D37 D(7,8,9,33) 175.3378 calculate D2E/DX2 analytically ! + ! D38 D(37,8,9,10) -178.615 calculate D2E/DX2 analytically ! + ! D39 D(37,8,9,33) -15.6705 calculate D2E/DX2 analytically ! + ! D40 D(8,9,33,34) -105.3353 calculate D2E/DX2 analytically ! + ! D41 D(8,9,33,35) 15.7962 calculate D2E/DX2 analytically ! + ! D42 D(8,9,33,36) 135.478 calculate D2E/DX2 analytically ! + ! D43 D(10,9,33,34) 57.9258 calculate D2E/DX2 analytically ! + ! D44 D(10,9,33,35) 179.0573 calculate D2E/DX2 analytically ! + ! D45 D(10,9,33,36) -61.2609 calculate D2E/DX2 analytically ! + ! D46 D(5,12,21,22) 170.0976 calculate D2E/DX2 analytically ! + ! D47 D(5,12,21,26) -10.834 calculate D2E/DX2 analytically ! + ! D48 D(11,12,21,22) 5.8934 calculate D2E/DX2 analytically ! + ! D49 D(11,12,21,26) -175.0382 calculate D2E/DX2 analytically ! + ! D50 D(7,13,16,17) -157.8103 calculate D2E/DX2 analytically ! + ! D51 D(7,13,16,18) 82.3046 calculate D2E/DX2 analytically ! + ! D52 D(7,13,16,19) -35.7222 calculate D2E/DX2 analytically ! + ! D53 D(14,13,16,17) -39.9145 calculate D2E/DX2 analytically ! + ! D54 D(14,13,16,18) -159.7995 calculate D2E/DX2 analytically ! + ! D55 D(14,13,16,19) 82.1736 calculate D2E/DX2 analytically ! + ! D56 D(15,13,16,17) 83.1895 calculate D2E/DX2 analytically ! + ! D57 D(15,13,16,18) -36.6955 calculate D2E/DX2 analytically ! + ! D58 D(15,13,16,19) -154.7223 calculate D2E/DX2 analytically ! + ! D59 D(13,16,19,1) 34.7773 calculate D2E/DX2 analytically ! + ! D60 D(13,16,19,20) 156.5352 calculate D2E/DX2 analytically ! + ! D61 D(13,16,19,32) -83.1868 calculate D2E/DX2 analytically ! + ! D62 D(17,16,19,1) 155.9188 calculate D2E/DX2 analytically ! + ! D63 D(17,16,19,20) -82.3233 calculate D2E/DX2 analytically ! + ! D64 D(17,16,19,32) 37.9547 calculate D2E/DX2 analytically ! + ! D65 D(18,16,19,1) -82.4251 calculate D2E/DX2 analytically ! + ! D66 D(18,16,19,20) 39.3328 calculate D2E/DX2 analytically ! + ! D67 D(18,16,19,32) 159.6108 calculate D2E/DX2 analytically ! + ! D68 D(12,21,22,23) 179.1165 calculate D2E/DX2 analytically ! + ! D69 D(12,21,22,27) 0.3618 calculate D2E/DX2 analytically ! + ! D70 D(26,21,22,23) 0.0774 calculate D2E/DX2 analytically ! + ! D71 D(26,21,22,27) -178.6773 calculate D2E/DX2 analytically ! + ! D72 D(12,21,26,25) -178.8883 calculate D2E/DX2 analytically ! + ! D73 D(12,21,26,31) 0.5956 calculate D2E/DX2 analytically ! + ! D74 D(22,21,26,25) 0.1905 calculate D2E/DX2 analytically ! + ! D75 D(22,21,26,31) 179.6744 calculate D2E/DX2 analytically ! + ! D76 D(21,22,23,24) -0.2387 calculate D2E/DX2 analytically ! + ! D77 D(21,22,23,28) -179.6961 calculate D2E/DX2 analytically ! + ! D78 D(27,22,23,24) 178.484 calculate D2E/DX2 analytically ! + ! D79 D(27,22,23,28) -0.9734 calculate D2E/DX2 analytically ! + ! D80 D(22,23,24,25) 0.132 calculate D2E/DX2 analytically ! + ! D81 D(22,23,24,29) -179.5796 calculate D2E/DX2 analytically ! + ! D82 D(28,23,24,25) 179.5871 calculate D2E/DX2 analytically ! + ! D83 D(28,23,24,29) -0.1245 calculate D2E/DX2 analytically ! + ! D84 D(23,24,25,26) 0.1418 calculate D2E/DX2 analytically ! + ! D85 D(23,24,25,30) -179.8212 calculate D2E/DX2 analytically ! + ! D86 D(29,24,25,26) 179.8532 calculate D2E/DX2 analytically ! + ! D87 D(29,24,25,30) -0.1097 calculate D2E/DX2 analytically ! + ! D88 D(24,25,26,21) -0.2994 calculate D2E/DX2 analytically ! + ! D89 D(24,25,26,31) -179.7696 calculate D2E/DX2 analytically ! + ! D90 D(30,25,26,21) 179.6638 calculate D2E/DX2 analytically ! + ! D91 D(30,25,26,31) 0.1935 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 200 maximum allowed number of steps= 222. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.376053 -0.660387 0.238646 + 2 6 0 2.241343 -1.128331 -1.273940 + 3 8 0 3.060581 -2.005117 -1.548411 + 4 8 0 1.359169 -0.583230 -2.006162 + 5 1 0 0.097985 0.162197 -1.627323 + 6 1 0 3.385762 -0.244971 0.327603 + 7 7 0 1.421321 0.363539 0.718498 + 8 6 0 1.456598 1.628317 0.301863 + 9 6 0 0.477470 2.585824 0.546455 + 10 1 0 -0.291871 2.374596 1.283129 + 11 8 0 -0.628730 1.957028 -1.101151 + 12 7 0 -0.762809 0.699150 -1.250184 + 13 6 0 0.616501 -0.132117 1.850919 + 14 1 0 -0.334368 -0.542052 1.487012 + 15 1 0 0.398712 0.687307 2.540578 + 16 6 0 1.505669 -1.229234 2.447429 + 17 1 0 0.927965 -1.950827 3.032938 + 18 1 0 2.254988 -0.778171 3.108944 + 19 6 0 2.171146 -1.844846 1.207302 + 20 1 0 3.114572 -2.348835 1.422277 + 21 6 0 -1.819686 0.001279 -0.662858 + 22 6 0 -2.854244 0.662710 0.018862 + 23 6 0 -3.891083 -0.086045 0.567970 + 24 6 0 -3.908307 -1.479057 0.440063 + 25 6 0 -2.874766 -2.129894 -0.242707 + 26 6 0 -1.826338 -1.400361 -0.793955 + 27 1 0 -2.835750 1.744558 0.086533 + 28 1 0 -4.697045 0.420099 1.092324 + 29 1 0 -4.725302 -2.054042 0.866152 + 30 1 0 -2.886526 -3.211139 -0.346380 + 31 1 0 -1.015477 -1.884437 -1.331268 + 32 1 0 1.509600 -2.585856 0.745940 + 33 6 0 0.643816 4.013434 0.128263 + 34 1 0 0.863713 4.661744 0.986894 + 35 1 0 1.451272 4.126487 -0.601735 + 36 1 0 -0.281267 4.379147 -0.332918 + 37 1 0 2.240266 1.848190 -0.418986 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.589036 0.000000 + 3 O 2.338899 1.230950 0.000000 + 4 O 2.465597 1.269455 2.264090 0.000000 + 5 H 3.057463 2.526722 3.671574 1.513197 0.000000 + 6 H 1.095443 2.157536 2.592930 3.109334 3.846687 + 7 N 1.479931 2.620672 3.665594 2.885135 2.700858 + 8 C 2.467298 3.270793 4.381566 3.198033 2.777966 + 9 C 3.773228 4.496669 5.669009 4.163670 3.277695 + 10 H 4.173714 5.022576 6.199874 4.721663 3.676605 + 11 O 4.204122 4.217418 5.432279 3.350179 2.006587 + 12 N 3.730605 3.516416 4.692580 2.592063 1.082367 + 13 C 2.444282 3.660232 4.586622 3.953749 3.528973 + 14 H 2.986436 3.821108 4.783308 3.882271 3.222108 + 15 H 3.320399 4.608945 5.572659 4.817633 4.211600 + 16 C 2.441286 3.794731 4.357348 4.502583 4.530040 + 17 H 3.401509 4.577189 5.053687 5.239159 5.183799 + 18 H 2.875264 4.396871 4.883168 5.196615 5.288590 + 19 C 1.543770 2.583580 2.900127 3.546454 4.044912 + 20 H 2.190262 3.085732 2.990994 4.237097 4.970426 + 21 C 4.342204 4.259272 5.350405 3.500176 2.152568 + 22 C 5.399528 5.553753 6.675238 4.837968 3.417030 + 23 C 6.302009 6.487345 7.515819 5.868432 4.560000 + 24 C 6.340660 6.393670 7.266097 5.876464 4.797726 + 25 C 5.473779 5.314239 6.078551 4.840263 4.001011 + 26 C 4.390207 4.104926 4.981657 3.504940 2.615169 + 27 H 5.741933 5.990096 7.176338 5.234053 3.748062 + 28 H 7.205896 7.492534 8.546105 6.876410 5.518633 + 29 H 7.263971 7.346501 8.151839 6.887254 5.864574 + 30 H 5.877357 5.611907 6.186069 5.261816 4.682683 + 31 H 3.932608 3.343929 4.083621 2.790621 2.348650 + 32 H 2.171525 2.596101 2.829637 3.406935 3.895745 + 33 C 4.985723 5.563813 6.698876 5.118283 4.267557 + 34 H 5.583200 6.366648 7.463313 6.059176 5.259885 + 35 H 4.947284 5.356229 6.409574 4.915520 4.312634 + 36 H 5.725813 6.130367 7.307818 5.487801 4.427413 + 37 H 2.596897 3.096873 4.098352 3.034347 2.981949 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.093349 0.000000 + 8 C 2.689153 1.332101 0.000000 + 9 C 4.064414 2.420538 1.391164 0.000000 + 10 H 4.615208 2.701515 2.139383 1.085906 0.000000 + 11 O 4.796487 3.170653 2.534777 2.081746 2.443896 + 12 N 4.537777 2.959521 2.863209 2.885436 3.073528 + 13 C 3.162599 1.475055 2.490876 3.017973 2.726011 + 14 H 3.907922 2.119706 3.053300 3.365611 2.924074 + 15 H 3.832606 2.114363 2.648862 2.754468 2.214730 + 16 C 2.999531 2.352285 3.573718 4.384696 4.192175 + 17 H 4.033553 3.310034 4.533045 5.192952 4.822771 + 18 H 3.049395 2.777181 3.782633 4.587198 4.445226 + 19 C 2.192889 2.382883 3.659680 4.789164 4.886296 + 20 H 2.387069 3.274046 4.452184 5.663235 5.825291 + 21 C 5.304559 3.541681 3.783117 3.663228 3.428370 + 22 C 6.313231 4.342747 4.426719 3.882916 3.330868 + 23 C 7.282548 5.333519 5.622059 5.120899 4.418205 + 24 C 7.398585 5.646027 6.201377 5.980771 5.351636 + 25 C 6.562957 5.059396 5.760332 5.839371 5.412019 + 26 C 5.455163 3.993263 4.599063 4.795196 4.573748 + 27 H 6.536326 4.519872 4.299317 3.449157 2.880991 + 28 H 8.146096 6.130036 6.320755 5.635951 4.823072 + 29 H 8.327793 6.606623 7.217623 6.978495 6.280288 + 30 H 6.970940 5.698231 6.534775 6.761539 6.370869 + 31 H 4.981025 3.897810 4.595401 5.073260 5.049558 + 32 H 3.028982 2.950843 4.237838 5.277439 5.304711 + 33 C 5.068729 3.778177 2.525774 1.496872 2.212468 + 34 H 5.556190 4.342526 3.165827 2.156992 2.579569 + 35 H 4.869863 3.987943 2.656571 2.154129 3.108115 + 36 H 5.938506 4.486579 3.315145 2.136583 2.574868 + 37 H 2.500176 2.041747 1.087246 2.140941 3.096129 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.273752 0.000000 + 13 C 3.824898 3.494330 0.000000 + 14 H 3.609797 3.035850 1.097555 0.000000 + 15 H 3.991243 3.964738 1.092940 1.777282 0.000000 + 16 C 5.224973 4.747315 1.533007 2.186403 2.215211 + 17 H 5.897908 5.312836 2.191320 2.442953 2.735375 + 18 H 5.789822 5.503778 2.164406 3.064503 2.432371 + 19 C 5.255712 4.595568 2.400959 2.837800 3.366147 + 20 H 6.238626 5.609487 3.367184 3.894078 4.224293 + 21 C 2.331401 1.396053 3.503124 2.668955 3.956504 + 22 C 2.807597 2.446611 4.004279 3.155422 4.115991 + 23 C 4.195600 3.702474 4.686832 3.701730 4.784516 + 24 C 4.993761 4.182784 4.927337 3.840198 5.258870 + 25 C 4.741786 3.671357 4.534681 3.459305 5.137991 + 26 C 3.577806 2.397329 3.817232 2.857530 4.519769 + 27 H 2.515288 2.678950 4.307320 3.666993 4.195457 + 28 H 4.870798 4.587311 5.395756 4.484915 5.304298 + 29 H 6.061424 5.268804 5.761807 4.685284 6.047662 + 30 H 5.690103 4.540638 5.155550 4.122968 5.858771 + 31 H 3.867736 2.597179 3.982498 3.195091 4.858497 + 32 H 5.349953 4.465380 2.835391 2.850709 3.894662 + 33 C 2.712865 3.855281 4.489308 4.853400 4.116122 + 34 H 3.728647 4.832416 4.877372 5.363302 4.292588 + 35 H 3.046699 4.131498 4.984783 5.417253 4.775979 + 36 H 2.564678 3.823040 5.091820 5.247205 4.727476 + 37 H 2.950988 3.321091 3.422090 3.996852 3.673961 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.094193 0.000000 + 18 H 1.096603 1.772537 0.000000 + 19 C 1.536149 2.211262 2.181987 0.000000 + 20 H 2.212015 2.744793 2.459820 1.090996 0.000000 + 21 C 4.716570 5.001921 5.606871 4.778328 5.849592 + 22 C 5.337249 5.497302 6.142393 5.740625 6.831233 + 23 C 5.827879 5.725094 6.686537 6.344505 7.411428 + 24 C 5.779539 5.507730 6.752805 6.138583 7.144375 + 25 C 5.218834 5.022218 6.274958 5.257852 6.220312 + 26 C 4.651680 4.747031 5.681282 4.492491 5.497625 + 27 H 5.767598 6.041748 6.435429 6.261705 7.344822 + 28 H 6.559746 6.405311 7.337123 7.232928 8.294409 + 29 H 6.481184 6.055167 7.441936 6.908049 7.865100 + 30 H 5.569981 5.249621 6.655356 5.464497 6.315449 + 31 H 4.589555 4.777831 5.624522 4.074368 4.985477 + 32 H 2.176121 2.443751 3.067102 1.095260 1.757710 + 33 C 5.797145 6.640052 5.868544 6.149513 6.946767 + 34 H 6.103187 6.922176 6.002618 6.640307 7.375916 + 35 H 6.163125 7.100595 6.202481 6.280737 6.985198 + 36 H 6.509793 7.270475 6.699025 6.864743 7.738099 + 37 H 4.269251 5.298155 4.398213 4.035852 4.665799 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.404473 0.000000 + 23 C 2.411068 1.391829 0.000000 + 24 C 2.787502 2.423969 1.398978 0.000000 + 25 C 2.414875 2.804902 2.422275 1.399275 0.000000 + 26 C 1.407773 2.444079 2.800971 2.421485 1.391148 + 27 H 2.152439 1.084120 2.167168 3.415707 3.888612 + 28 H 3.396361 2.146415 1.086602 2.157393 3.406681 + 29 H 3.873606 3.405804 2.158204 1.086113 2.158658 + 30 H 3.399696 3.891163 3.407548 2.159314 1.086268 + 31 H 2.156258 3.419338 3.887213 3.416198 2.168449 + 32 H 4.445461 5.488621 5.953831 5.538256 4.517520 + 33 C 4.774107 4.845177 6.128979 7.140483 7.089324 + 34 H 5.625144 5.545499 6.732391 7.796194 7.849490 + 35 H 5.265002 5.560608 6.903216 7.825123 7.614841 + 36 H 4.652023 4.533857 5.812083 6.933359 7.007281 + 37 H 4.466964 5.248915 6.504521 7.043684 6.482266 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.418287 0.000000 + 28 H 3.887555 2.496042 0.000000 + 29 H 3.404004 4.313650 2.484618 0.000000 + 30 H 2.145516 4.974829 4.305083 2.488012 0.000000 + 31 H 1.086522 4.300367 4.973794 4.315116 2.496190 + 32 H 3.860720 6.170038 6.904939 6.258696 4.572753 + 33 C 6.021738 4.154145 6.508937 8.135489 8.055002 + 34 H 6.867089 4.796525 6.994619 8.738046 8.821802 + 35 H 6.428509 4.952359 7.376242 8.860231 8.527746 + 36 H 6.000209 3.693559 6.099547 7.910318 8.024961 + 37 H 5.218329 5.102179 7.242222 8.086911 7.203199 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 3.344069 0.000000 + 33 C 6.298283 6.684440 0.000000 + 34 H 7.194284 7.280311 1.098138 0.000000 + 35 H 6.538217 6.846545 1.094378 1.776364 0.000000 + 36 H 6.385002 7.272029 1.096454 1.769956 1.771381 + 37 H 5.036331 4.642380 2.745253 3.433290 2.417963 + 36 37 + 36 H 0.000000 + 37 H 3.573693 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.376053 -0.660388 0.238646 + 2 6 0 2.241343 -1.128331 -1.273940 + 3 8 0 3.060581 -2.005118 -1.548411 + 4 8 0 1.359169 -0.583230 -2.006162 + 5 1 0 0.097985 0.162197 -1.627323 + 6 1 0 3.385762 -0.244972 0.327603 + 7 7 0 1.421321 0.363539 0.718498 + 8 6 0 1.456598 1.628317 0.301863 + 9 6 0 0.477470 2.585824 0.546455 + 10 1 0 -0.291871 2.374596 1.283129 + 11 8 0 -0.628730 1.957028 -1.101151 + 12 7 0 -0.762809 0.699150 -1.250184 + 13 6 0 0.616501 -0.132117 1.850919 + 14 1 0 -0.334368 -0.542052 1.487012 + 15 1 0 0.398712 0.687307 2.540578 + 16 6 0 1.505669 -1.229234 2.447429 + 17 1 0 0.927965 -1.950827 3.032938 + 18 1 0 2.254988 -0.778171 3.108944 + 19 6 0 2.171146 -1.844846 1.207302 + 20 1 0 3.114572 -2.348836 1.422277 + 21 6 0 -1.819686 0.001279 -0.662858 + 22 6 0 -2.854244 0.662710 0.018862 + 23 6 0 -3.891083 -0.086044 0.567970 + 24 6 0 -3.908307 -1.479056 0.440063 + 25 6 0 -2.874766 -2.129894 -0.242707 + 26 6 0 -1.826338 -1.400361 -0.793955 + 27 1 0 -2.835750 1.744558 0.086533 + 28 1 0 -4.697045 0.420100 1.092324 + 29 1 0 -4.725302 -2.054041 0.866152 + 30 1 0 -2.886527 -3.211139 -0.346380 + 31 1 0 -1.015477 -1.884437 -1.331268 + 32 1 0 1.509600 -2.585856 0.745940 + 33 6 0 0.643817 4.013434 0.128263 + 34 1 0 0.863714 4.661744 0.986894 + 35 1 0 1.451273 4.126487 -0.601735 + 36 1 0 -0.281266 4.379147 -0.332918 + 37 1 0 2.240266 1.848190 -0.418986 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4566543 0.3198708 0.2585498 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1504.1216096648 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1504.1188853902 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1504.1113427889 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45558 LenP2D= 92498. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 8.23D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 21035712. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 2648. + Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2641 2609. + Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 2648. + Iteration 1 A^-1*A deviation from orthogonality is 7.39D-15 for 1748 1715. + Error on total polarization charges = 0.04362 + SCF Done: E(RM062X) = -879.398607340 A.U. after 15 cycles + NFock= 15 Conv=0.80D-08 -V/T= 2.0055 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.73 + (included in total energy above) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 841 + NBasis= 841 NAE= 70 NBE= 70 NFC= 0 NFV= 0 + NROrb= 841 NOA= 70 NOB= 70 NVA= 771 NVB= 771 + + **** Warning!!: The largest alpha MO coefficient is 0.50114677D+02 + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45558 LenP2D= 92498. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Number of processors reduced to 15 by ecpmxn. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 38 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=1111111111111111111111111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) + Differentiating once with respect to nuclear coordinates. + CalDSu exits because no D1Ps are significant. + There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 108 vectors produced by pass 0 Test12= 5.40D-14 1.00D-09 XBig12= 1.41D-01 7.98D-02. + AX will form 108 AO Fock derivatives at one time. + 108 vectors produced by pass 1 Test12= 5.40D-14 1.00D-09 XBig12= 3.79D-02 5.00D-02. + 108 vectors produced by pass 2 Test12= 5.40D-14 1.00D-09 XBig12= 7.40D-04 2.64D-03. + 108 vectors produced by pass 3 Test12= 5.40D-14 1.00D-09 XBig12= 8.39D-06 4.25D-04. + 108 vectors produced by pass 4 Test12= 5.40D-14 1.00D-09 XBig12= 6.56D-08 3.54D-05. + 108 vectors produced by pass 5 Test12= 5.40D-14 1.00D-09 XBig12= 4.35D-10 1.58D-06. + 92 vectors produced by pass 6 Test12= 5.40D-14 1.00D-09 XBig12= 2.31D-12 1.15D-07. + 23 vectors produced by pass 7 Test12= 5.40D-14 1.00D-09 XBig12= 1.09D-14 8.23D-09. + 15 vectors produced by pass 8 Test12= 5.40D-14 1.00D-09 XBig12= 2.32D-15 4.04D-09. + 11 vectors produced by pass 9 Test12= 5.40D-14 1.00D-09 XBig12= 3.00D-15 4.57D-09. + 11 vectors produced by pass 10 Test12= 5.40D-14 1.00D-09 XBig12= 4.30D-15 6.19D-09. + 2 vectors produced by pass 11 Test12= 5.40D-14 1.00D-09 XBig12= 6.83D-16 2.33D-09. + InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 + Solved reduced A of dimension 802 with 114 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.69635 -19.58111 -19.56776 -14.85094 -14.82422 + Alpha occ. eigenvalues -- -10.63466 -10.60747 -10.59445 -10.58479 -10.58185 + Alpha occ. eigenvalues -- -10.57888 -10.55656 -10.55563 -10.55444 -10.55371 + Alpha occ. eigenvalues -- -10.55109 -10.54440 -10.54058 -10.53760 -1.25119 + Alpha occ. eigenvalues -- -1.15871 -1.09896 -1.06958 -0.98988 -0.93263 + Alpha occ. eigenvalues -- -0.91912 -0.87535 -0.85530 -0.84679 -0.81159 + Alpha occ. eigenvalues -- -0.78455 -0.71823 -0.71326 -0.69039 -0.68749 + Alpha occ. eigenvalues -- -0.65186 -0.63857 -0.61822 -0.61044 -0.59844 + Alpha occ. eigenvalues -- -0.57008 -0.56730 -0.54619 -0.53704 -0.51985 + Alpha occ. eigenvalues -- -0.51574 -0.51057 -0.50311 -0.49817 -0.49121 + Alpha occ. eigenvalues -- -0.48421 -0.48128 -0.47435 -0.46260 -0.45241 + Alpha occ. eigenvalues -- -0.44731 -0.43576 -0.43191 -0.42113 -0.41488 + Alpha occ. eigenvalues -- -0.41116 -0.39958 -0.38965 -0.38086 -0.33701 + Alpha occ. eigenvalues -- -0.33120 -0.32418 -0.32142 -0.30712 -0.24962 + Alpha virt. eigenvalues -- -0.08274 0.00747 0.02983 0.05571 0.06316 + Alpha virt. eigenvalues -- 0.07841 0.08980 0.09053 0.09305 0.10343 + Alpha virt. eigenvalues -- 0.10954 0.11429 0.11980 0.13373 0.13466 + Alpha virt. eigenvalues -- 0.13840 0.14663 0.14810 0.15080 0.15790 + Alpha virt. eigenvalues -- 0.17201 0.17369 0.17497 0.17687 0.18841 + Alpha virt. eigenvalues -- 0.19176 0.19517 0.20223 0.20292 0.20977 + Alpha virt. eigenvalues -- 0.21791 0.22767 0.22990 0.23201 0.23920 + Alpha virt. eigenvalues -- 0.24403 0.25312 0.25435 0.25880 0.26594 + Alpha virt. eigenvalues -- 0.26676 0.27630 0.28376 0.28681 0.29541 + Alpha virt. eigenvalues -- 0.30270 0.30641 0.31097 0.31354 0.31507 + Alpha virt. eigenvalues -- 0.32122 0.32556 0.33473 0.34392 0.35246 + Alpha virt. eigenvalues -- 0.35761 0.36488 0.36728 0.37007 0.37882 + Alpha virt. eigenvalues -- 0.38616 0.39056 0.39486 0.40174 0.40216 + Alpha virt. eigenvalues -- 0.41294 0.41913 0.42463 0.42498 0.42618 + Alpha virt. eigenvalues -- 0.43140 0.43892 0.44347 0.44981 0.45225 + Alpha virt. eigenvalues -- 0.45532 0.46050 0.46294 0.46493 0.47127 + Alpha virt. eigenvalues -- 0.47474 0.48106 0.48519 0.48618 0.48871 + Alpha virt. eigenvalues -- 0.49224 0.50089 0.50266 0.50670 0.50877 + Alpha virt. eigenvalues -- 0.51653 0.51975 0.52634 0.52818 0.53117 + Alpha virt. eigenvalues -- 0.54101 0.54180 0.55182 0.55419 0.56317 + Alpha virt. eigenvalues -- 0.56817 0.57756 0.58173 0.58854 0.59611 + Alpha virt. eigenvalues -- 0.60315 0.61097 0.62196 0.62762 0.63331 + Alpha virt. eigenvalues -- 0.63609 0.64277 0.65376 0.66142 0.67658 + Alpha virt. eigenvalues -- 0.68608 0.68938 0.69347 0.69752 0.70477 + Alpha virt. eigenvalues -- 0.70948 0.71289 0.72242 0.72568 0.73459 + Alpha virt. eigenvalues -- 0.74027 0.74653 0.75345 0.76754 0.76941 + Alpha virt. eigenvalues -- 0.77396 0.77958 0.78773 0.79513 0.80479 + Alpha virt. eigenvalues -- 0.81761 0.82393 0.82751 0.84158 0.84663 + Alpha virt. eigenvalues -- 0.85092 0.85962 0.87596 0.87961 0.88543 + Alpha virt. eigenvalues -- 0.89028 0.89889 0.90283 0.90620 0.91755 + Alpha virt. eigenvalues -- 0.92208 0.93113 0.94092 0.94568 0.95090 + Alpha virt. eigenvalues -- 0.95819 0.96595 0.96835 0.97617 0.98889 + Alpha virt. eigenvalues -- 0.99509 0.99887 1.00732 1.01475 1.02190 + Alpha virt. eigenvalues -- 1.02837 1.03152 1.03596 1.04398 1.05384 + Alpha virt. eigenvalues -- 1.05907 1.06596 1.07964 1.08310 1.09248 + Alpha virt. eigenvalues -- 1.09768 1.09982 1.10646 1.11138 1.12165 + Alpha virt. eigenvalues -- 1.12429 1.13440 1.13643 1.14346 1.14813 + Alpha virt. eigenvalues -- 1.15085 1.15509 1.16368 1.17065 1.17220 + Alpha virt. eigenvalues -- 1.18475 1.19506 1.20957 1.21159 1.21376 + Alpha virt. eigenvalues -- 1.21771 1.22044 1.22918 1.23633 1.24229 + Alpha virt. eigenvalues -- 1.25056 1.25842 1.26954 1.27595 1.27801 + Alpha virt. eigenvalues -- 1.28672 1.29467 1.30409 1.31661 1.32664 + Alpha virt. eigenvalues -- 1.33148 1.33286 1.33752 1.34354 1.35212 + Alpha virt. eigenvalues -- 1.36125 1.36520 1.36751 1.37991 1.38398 + Alpha virt. eigenvalues -- 1.39008 1.40013 1.40400 1.41878 1.41982 + Alpha virt. eigenvalues -- 1.42356 1.43395 1.44665 1.45676 1.45838 + Alpha virt. eigenvalues -- 1.46579 1.47082 1.47578 1.48093 1.48929 + Alpha virt. eigenvalues -- 1.49453 1.49814 1.50454 1.51395 1.51989 + Alpha virt. eigenvalues -- 1.52513 1.52892 1.53914 1.54726 1.55119 + Alpha virt. eigenvalues -- 1.55528 1.56426 1.57284 1.57570 1.58106 + Alpha virt. eigenvalues -- 1.58872 1.59265 1.60541 1.60678 1.62414 + Alpha virt. eigenvalues -- 1.62684 1.63615 1.64989 1.65772 1.66060 + Alpha virt. eigenvalues -- 1.66600 1.67807 1.68204 1.68803 1.69831 + Alpha virt. eigenvalues -- 1.70665 1.71292 1.72308 1.72742 1.73579 + Alpha virt. eigenvalues -- 1.74317 1.74997 1.76609 1.77366 1.78140 + Alpha virt. eigenvalues -- 1.78689 1.79479 1.80568 1.82278 1.83219 + Alpha virt. eigenvalues -- 1.84679 1.85272 1.86149 1.87263 1.88010 + Alpha virt. eigenvalues -- 1.89985 1.91303 1.92584 1.93428 1.93964 + Alpha virt. eigenvalues -- 1.95098 1.96422 1.97529 1.97664 1.99199 + Alpha virt. eigenvalues -- 2.00513 2.01380 2.02401 2.02870 2.03878 + Alpha virt. eigenvalues -- 2.05718 2.07366 2.08870 2.09443 2.11714 + Alpha virt. eigenvalues -- 2.12626 2.13707 2.14654 2.15360 2.17435 + Alpha virt. eigenvalues -- 2.18258 2.19018 2.19796 2.23382 2.24322 + Alpha virt. eigenvalues -- 2.25730 2.25787 2.26954 2.28803 2.29319 + Alpha virt. eigenvalues -- 2.30651 2.31519 2.32086 2.33746 2.36431 + Alpha virt. eigenvalues -- 2.37722 2.38319 2.39582 2.39789 2.40396 + Alpha virt. eigenvalues -- 2.41163 2.41722 2.43510 2.44021 2.45479 + Alpha virt. eigenvalues -- 2.47625 2.49935 2.51004 2.53795 2.54529 + Alpha virt. eigenvalues -- 2.56135 2.56977 2.57594 2.58918 2.59904 + Alpha virt. eigenvalues -- 2.60865 2.61403 2.61768 2.63179 2.64986 + Alpha virt. eigenvalues -- 2.65297 2.66188 2.67623 2.67945 2.68267 + Alpha virt. eigenvalues -- 2.69235 2.70261 2.70539 2.71704 2.72076 + Alpha virt. eigenvalues -- 2.72568 2.73279 2.75300 2.76082 2.76521 + Alpha virt. eigenvalues -- 2.76970 2.77390 2.78480 2.78601 2.80357 + Alpha virt. eigenvalues -- 2.80591 2.81107 2.82017 2.82782 2.83586 + Alpha virt. eigenvalues -- 2.84197 2.85036 2.86025 2.86802 2.87203 + Alpha virt. eigenvalues -- 2.87990 2.88566 2.89427 2.90744 2.91157 + Alpha virt. eigenvalues -- 2.92108 2.92976 2.93252 2.94346 2.95243 + Alpha virt. eigenvalues -- 2.95660 2.96609 2.97252 2.97964 2.98582 + Alpha virt. eigenvalues -- 2.99409 3.00726 3.01868 3.01900 3.02401 + Alpha virt. eigenvalues -- 3.03435 3.03586 3.04589 3.05118 3.05996 + Alpha virt. eigenvalues -- 3.06107 3.06927 3.07307 3.07647 3.08030 + Alpha virt. eigenvalues -- 3.08455 3.09693 3.09800 3.10002 3.11383 + Alpha virt. eigenvalues -- 3.12292 3.12464 3.12633 3.13494 3.13983 + Alpha virt. eigenvalues -- 3.14749 3.15088 3.16056 3.17018 3.17399 + Alpha virt. eigenvalues -- 3.17643 3.18040 3.19224 3.19536 3.19920 + Alpha virt. eigenvalues -- 3.20375 3.20820 3.21427 3.22572 3.23291 + Alpha virt. eigenvalues -- 3.24005 3.24366 3.24962 3.25873 3.26615 + Alpha virt. eigenvalues -- 3.27285 3.27566 3.28483 3.29243 3.29682 + Alpha virt. eigenvalues -- 3.30205 3.30712 3.31585 3.32127 3.33497 + Alpha virt. eigenvalues -- 3.34244 3.35276 3.35549 3.36473 3.37502 + Alpha virt. eigenvalues -- 3.37906 3.38315 3.39457 3.39998 3.40968 + Alpha virt. eigenvalues -- 3.41307 3.41781 3.42884 3.43359 3.43838 + Alpha virt. eigenvalues -- 3.44298 3.45083 3.46005 3.46200 3.46343 + Alpha virt. eigenvalues -- 3.47264 3.47861 3.48154 3.49522 3.50617 + Alpha virt. eigenvalues -- 3.51453 3.51850 3.52616 3.52901 3.53151 + Alpha virt. eigenvalues -- 3.53949 3.54961 3.55937 3.57268 3.57380 + Alpha virt. eigenvalues -- 3.57710 3.59135 3.59666 3.60910 3.61437 + Alpha virt. eigenvalues -- 3.62511 3.63577 3.64628 3.64890 3.65853 + Alpha virt. eigenvalues -- 3.66176 3.67070 3.67846 3.68421 3.69857 + Alpha virt. eigenvalues -- 3.71068 3.71689 3.71734 3.71932 3.72494 + Alpha virt. eigenvalues -- 3.73293 3.74134 3.74970 3.75653 3.76227 + Alpha virt. eigenvalues -- 3.76756 3.77730 3.78688 3.79276 3.80454 + Alpha virt. eigenvalues -- 3.80767 3.81573 3.81660 3.81948 3.82672 + Alpha virt. eigenvalues -- 3.83349 3.84164 3.85100 3.85658 3.86533 + Alpha virt. eigenvalues -- 3.87279 3.87621 3.88671 3.89569 3.90130 + Alpha virt. eigenvalues -- 3.91095 3.92041 3.92872 3.94042 3.94729 + Alpha virt. eigenvalues -- 3.95248 3.95749 3.96657 3.96971 3.98336 + Alpha virt. eigenvalues -- 3.98574 3.99811 4.00694 4.01443 4.02480 + Alpha virt. eigenvalues -- 4.02678 4.03986 4.04897 4.05226 4.06357 + Alpha virt. eigenvalues -- 4.06941 4.07063 4.07733 4.08491 4.08553 + Alpha virt. eigenvalues -- 4.09519 4.10170 4.11433 4.12217 4.12781 + Alpha virt. eigenvalues -- 4.14028 4.14720 4.15372 4.15599 4.16172 + Alpha virt. eigenvalues -- 4.17319 4.17886 4.18090 4.18772 4.19534 + Alpha virt. eigenvalues -- 4.20130 4.20401 4.21052 4.21695 4.22818 + Alpha virt. eigenvalues -- 4.23344 4.24202 4.24919 4.25685 4.26056 + Alpha virt. eigenvalues -- 4.26457 4.27822 4.28147 4.30162 4.30717 + Alpha virt. eigenvalues -- 4.31670 4.32632 4.33365 4.34545 4.35048 + Alpha virt. eigenvalues -- 4.36210 4.37239 4.38409 4.38827 4.40894 + Alpha virt. eigenvalues -- 4.42553 4.43387 4.44205 4.45655 4.47272 + Alpha virt. eigenvalues -- 4.49969 4.51381 4.52806 4.54069 4.55241 + Alpha virt. eigenvalues -- 4.56771 4.57477 4.58926 4.59784 4.60132 + Alpha virt. eigenvalues -- 4.60466 4.61491 4.62364 4.63107 4.63655 + Alpha virt. eigenvalues -- 4.65258 4.65514 4.66292 4.67284 4.67923 + Alpha virt. eigenvalues -- 4.68670 4.69888 4.70749 4.72067 4.72780 + Alpha virt. eigenvalues -- 4.73163 4.74299 4.75425 4.76973 4.77063 + Alpha virt. eigenvalues -- 4.77992 4.79609 4.79998 4.80789 4.81589 + Alpha virt. eigenvalues -- 4.83497 4.84670 4.85744 4.86236 4.88206 + Alpha virt. eigenvalues -- 4.88616 4.90095 4.91973 4.92826 4.93239 + Alpha virt. eigenvalues -- 4.94901 4.95578 4.98880 4.99110 4.99591 + Alpha virt. eigenvalues -- 5.02224 5.03259 5.04581 5.05810 5.09336 + Alpha virt. eigenvalues -- 5.10427 5.10811 5.11686 5.13067 5.14206 + Alpha virt. eigenvalues -- 5.14414 5.16579 5.18024 5.18603 5.19105 + Alpha virt. eigenvalues -- 5.19912 5.22058 5.22455 5.24634 5.25578 + Alpha virt. eigenvalues -- 5.26049 5.27330 5.27486 5.28344 5.28923 + Alpha virt. eigenvalues -- 5.29250 5.29906 5.30421 5.31956 5.33213 + Alpha virt. eigenvalues -- 5.33861 5.34500 5.34591 5.36979 5.37607 + Alpha virt. eigenvalues -- 5.38657 5.39493 5.40948 5.41645 5.42530 + Alpha virt. eigenvalues -- 5.43053 5.43959 5.45472 5.46667 5.48109 + Alpha virt. eigenvalues -- 5.49606 5.51192 5.51288 5.52195 5.54107 + Alpha virt. eigenvalues -- 5.56614 5.56805 5.58366 5.58698 5.60481 + Alpha virt. eigenvalues -- 5.61230 5.62184 5.63348 5.66296 5.67886 + Alpha virt. eigenvalues -- 5.68623 5.69892 5.70914 5.71456 5.76920 + Alpha virt. eigenvalues -- 5.77528 5.80871 5.82550 5.91722 5.93320 + Alpha virt. eigenvalues -- 5.95066 5.98931 6.01478 6.02755 6.08897 + Alpha virt. eigenvalues -- 6.11596 6.14857 6.15755 6.24393 6.25980 + Alpha virt. eigenvalues -- 6.27421 6.42014 6.43592 6.48043 6.49321 + Alpha virt. eigenvalues -- 6.51399 6.55038 6.59294 6.60982 6.70602 + Alpha virt. eigenvalues -- 6.79565 6.84973 6.92013 6.95705 7.00854 + Alpha virt. eigenvalues -- 7.04027 7.08437 7.18862 7.19977 7.29080 + Alpha virt. eigenvalues -- 7.53469 7.66760 22.87548 23.09626 23.11620 + Alpha virt. eigenvalues -- 23.20483 23.24539 23.26851 23.33205 23.42697 + Alpha virt. eigenvalues -- 23.46333 23.52438 23.60286 23.65370 23.70245 + Alpha virt. eigenvalues -- 24.08235 32.86232 33.33899 44.11883 44.28287 + Alpha virt. eigenvalues -- 44.32908 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 6.092674 0.086068 -0.199112 -0.181821 0.012066 0.396680 + 2 C 0.086068 4.381404 0.700645 0.508764 -0.012164 -0.021370 + 3 O -0.199112 0.700645 8.015854 -0.089406 0.000240 0.007482 + 4 O -0.181821 0.508764 -0.089406 8.192073 0.111034 0.004709 + 5 H 0.012066 -0.012164 0.000240 0.111034 0.364660 -0.000561 + 6 H 0.396680 -0.021370 0.007482 0.004709 -0.000561 0.514779 + 7 N 0.049908 0.011545 0.014353 0.000434 -0.005138 -0.024247 + 8 C -0.124914 0.017470 0.001474 0.035437 -0.001560 -0.016785 + 9 C 0.002640 -0.000633 -0.000013 -0.008000 -0.001174 0.000500 + 10 H -0.000541 0.000042 0.000000 -0.000002 -0.000094 -0.000019 + 11 O 0.001894 -0.000164 -0.000003 0.003543 -0.030861 -0.000179 + 12 N -0.004327 0.000075 -0.000175 -0.073540 0.365757 0.000915 + 13 C -0.040984 -0.001771 -0.000551 0.002442 -0.000337 0.007655 + 14 H 0.002019 0.001823 -0.000088 -0.000259 0.000347 -0.001101 + 15 H 0.004301 -0.000229 0.000019 -0.000007 -0.000056 0.000427 + 16 C -0.044068 0.004333 0.004352 -0.001301 0.000260 -0.006319 + 17 H 0.008310 0.000161 -0.000014 0.000019 -0.000005 -0.000201 + 18 H 0.002934 -0.000085 -0.000091 0.000033 -0.000003 0.001142 + 19 C 0.166492 -0.005279 0.012830 -0.002550 -0.000615 -0.027147 + 20 H -0.034203 -0.001552 0.001890 0.000039 -0.000014 -0.007744 + 21 C -0.007240 0.004463 0.000404 -0.009534 -0.036884 -0.000151 + 22 C 0.001429 -0.000498 -0.000004 -0.001382 0.007927 -0.000015 + 23 C -0.000403 0.000134 0.000001 0.000114 -0.000400 0.000002 + 24 C 0.000271 -0.000110 -0.000001 -0.000059 0.000251 -0.000001 + 25 C -0.000249 -0.000033 -0.000053 0.002145 -0.001133 0.000020 + 26 C 0.004604 -0.002072 0.000015 0.004012 0.003126 0.000094 + 27 H 0.000084 -0.000037 -0.000000 -0.000079 0.000368 0.000000 + 28 H -0.000001 0.000000 0.000000 0.000000 0.000003 0.000000 + 29 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 + 30 H -0.000053 0.000020 0.000002 -0.000012 -0.000023 0.000000 + 31 H 0.009637 -0.002521 -0.001253 0.010790 0.002850 0.000004 + 32 H -0.048598 -0.001882 0.001015 0.001403 -0.000064 0.005567 + 33 C -0.000314 0.000071 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0.181676 + 12 N 0.051909 -0.032361 -0.082719 -0.005314 0.181676 6.323486 + 13 C 0.222426 -0.078872 -0.006773 -0.000591 -0.001402 0.005749 + 14 H -0.066035 0.010070 0.000888 -0.000705 0.002848 -0.016232 + 15 H -0.021214 -0.011285 0.000431 -0.005141 -0.000906 0.002814 + 16 C -0.019713 0.000439 0.001048 -0.000042 -0.000131 -0.000028 + 17 H 0.004954 0.000177 -0.000066 0.000022 0.000007 -0.000067 + 18 H 0.000702 0.001224 0.000223 -0.000015 0.000002 0.000012 + 19 C -0.057733 0.013410 -0.001912 0.000010 0.000042 -0.000964 + 20 H 0.006529 -0.000234 0.000083 0.000003 0.000001 -0.000001 + 21 C -0.006975 0.001850 0.026129 0.006841 -0.087705 0.272334 + 22 C 0.002104 -0.002666 -0.005242 -0.001723 0.008442 -0.060723 + 23 C 0.000026 0.001086 -0.002467 0.000131 -0.003288 0.010383 + 24 C 0.000151 -0.000196 0.000029 -0.000109 0.000936 -0.001733 + 25 C -0.000150 0.000381 -0.000398 0.000007 -0.001211 0.009305 + 26 C -0.000965 -0.006725 0.007525 -0.000090 0.014640 -0.042985 + 27 H 0.000433 -0.001498 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-0.026161 + 25 C 4.974341 0.432796 -0.002000 0.003351 -0.029973 0.417117 + 26 C 0.432796 5.206179 0.007778 -0.000458 0.006330 -0.025936 + 27 H -0.002000 0.007778 0.446917 -0.001949 -0.000131 0.000032 + 28 H 0.003351 -0.000458 -0.001949 0.466376 -0.002084 -0.000218 + 29 H -0.029973 0.006330 -0.000131 -0.002084 0.467455 -0.002115 + 30 H 0.417117 -0.025936 0.000032 -0.000218 -0.002115 0.462999 + 31 H -0.008545 0.419433 0.000067 0.000028 -0.000104 -0.002772 + 32 H 0.000402 0.000055 -0.000000 0.000000 -0.000001 0.000036 + 33 C 0.000009 -0.000164 -0.000355 0.000000 -0.000000 -0.000000 + 34 H -0.000000 0.000003 -0.000012 0.000000 0.000000 -0.000000 + 35 H 0.000000 0.000005 0.000000 0.000000 -0.000000 0.000000 + 36 H 0.000001 -0.000038 0.000379 -0.000001 -0.000000 0.000000 + 37 H -0.000003 -0.000152 -0.000012 0.000000 0.000000 0.000000 + 31 32 33 34 35 36 + 1 C 0.009637 -0.048598 -0.000314 -0.000009 0.000046 0.000026 + 2 C -0.002521 -0.001882 0.000071 0.000002 -0.000022 -0.000003 + 3 O 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0.419595 0.534967 -0.021125 -0.027759 + 35 H 0.000001 -0.000000 0.422693 -0.021125 0.543080 -0.026262 + 36 H -0.000001 0.000000 0.413737 -0.027759 -0.026262 0.552612 + 37 H -0.000020 0.000004 -0.002729 -0.000107 0.001442 0.000303 + 37 + 1 C 0.004713 + 2 C -0.003642 + 3 O -0.000317 + 4 O 0.000604 + 5 H -0.000602 + 6 H -0.001052 + 7 N -0.027480 + 8 C 0.425209 + 9 C -0.028069 + 10 H 0.001771 + 11 O -0.002450 + 12 N 0.000398 + 13 C 0.005811 + 14 H -0.000185 + 15 H -0.000167 + 16 C -0.000586 + 17 H 0.000017 + 18 H 0.000011 + 19 C 0.000941 + 20 H -0.000061 + 21 C 0.000320 + 22 C 0.000016 + 23 C 0.000003 + 24 C -0.000000 + 25 C -0.000003 + 26 C -0.000152 + 27 H -0.000012 + 28 H 0.000000 + 29 H 0.000000 + 30 H 0.000000 + 31 H -0.000020 + 32 H 0.000004 + 33 C -0.002729 + 34 H -0.000107 + 35 H 0.001442 + 36 H 0.000303 + 37 H 0.455327 + Mulliken charges: + 1 + 1 C -0.159958 + 2 C 0.337045 + 3 O -0.469494 + 4 O -0.509803 + 5 H 0.223269 + 6 H 0.166962 + 7 N -0.003348 + 8 C 0.002755 + 9 C -0.088904 + 10 H 0.179835 + 11 O -0.307197 + 12 N 0.093980 + 13 C -0.210692 + 14 H 0.170329 + 15 H 0.162215 + 16 C -0.222764 + 17 H 0.131847 + 18 H 0.134254 + 19 C -0.224592 + 20 H 0.140187 + 21 C 0.054264 + 22 C -0.157440 + 23 C -0.137849 + 24 C -0.165537 + 25 C -0.145754 + 26 C -0.180081 + 27 H 0.175683 + 28 H 0.165263 + 29 H 0.164686 + 30 H 0.168134 + 31 H 0.172106 + 32 H 0.130264 + 33 C -0.351960 + 34 H 0.140124 + 35 H 0.121188 + 36 H 0.130240 + 37 H 0.170745 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.007004 + 2 C 0.337045 + 3 O -0.469494 + 4 O -0.509803 + 7 N -0.003348 + 8 C 0.173500 + 9 C 0.090931 + 11 O -0.307197 + 12 N 0.317249 + 13 C 0.121852 + 16 C 0.043337 + 19 C 0.045859 + 21 C 0.054264 + 22 C 0.018243 + 23 C 0.027414 + 24 C -0.000851 + 25 C 0.022380 + 26 C -0.007975 + 33 C 0.039592 + APT charges: + 1 + 1 C -0.565174 + 2 C -0.620728 + 3 O 0.350407 + 4 O -0.391799 + 5 H 0.169702 + 6 H 0.622123 + 7 N -0.036654 + 8 C -0.269218 + 9 C -0.094506 + 10 H 0.282341 + 11 O -0.253996 + 12 N 0.018926 + 13 C -0.389152 + 14 H 0.152441 + 15 H 0.467447 + 16 C -1.209916 + 17 H 0.486665 + 18 H 0.596148 + 19 C -0.993714 + 20 H 0.774070 + 21 C -0.019273 + 22 C -0.479672 + 23 C -0.730630 + 24 C -0.693013 + 25 C -0.663735 + 26 C -0.460186 + 27 H 0.431755 + 28 H 0.865034 + 29 H 1.001283 + 30 H 0.698225 + 31 H 0.245010 + 32 H 0.223172 + 33 C -1.538413 + 34 H 0.670915 + 35 H 0.432767 + 36 H 0.394754 + 37 H 0.526595 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.056949 + 2 C -0.620728 + 3 O 0.350407 + 4 O -0.391799 + 7 N -0.036654 + 8 C 0.257377 + 9 C 0.187835 + 11 O -0.253996 + 12 N 0.188628 + 13 C 0.230735 + 16 C -0.127103 + 19 C 0.003529 + 21 C -0.019273 + 22 C -0.047917 + 23 C 0.134404 + 24 C 0.308270 + 25 C 0.034491 + 26 C -0.215176 + 33 C -0.039977 + Electronic spatial extent (au): = 4836.3271 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -4.9156 Y= 4.6748 Z= 9.5631 Tot= 11.7248 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -115.5927 YY= -107.1133 ZZ= -122.7968 + XY= 18.6730 XZ= 12.7668 YZ= -6.9905 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.4251 YY= 8.0543 ZZ= -7.6292 + XY= 18.6730 XZ= 12.7668 YZ= -6.9905 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -63.1043 YYY= 38.2668 ZZZ= 34.5763 XYY= -30.0415 + XXY= 41.1729 XXZ= 61.4889 XZZ= -14.2030 YZZ= 16.0594 + YYZ= 24.4681 XYZ= -33.3861 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3253.9025 YYYY= -1996.0987 ZZZZ= -1113.0815 XXXY= 162.1196 + XXXZ= 4.2708 YYYX= 111.2658 YYYZ= -15.1914 ZZZX= 61.6413 + ZZZY= -38.5533 XXYY= -929.7143 XXZZ= -805.3088 YYZZ= -560.7704 + XXYZ= -106.5129 YYXZ= 44.6113 ZZXY= 31.2608 + N-N= 1.504111342789D+03 E-N=-5.057471608418D+03 KE= 8.745547813608D+02 + Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 + Approx polarizability: 331.337 36.826 302.661 23.088 18.566 232.481 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45558 LenP2D= 92498. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001045315 -0.000371288 -0.003842161 + 2 6 -0.003515430 0.007851867 0.012836562 + 3 8 -0.007144070 0.005212840 -0.005824527 + 4 8 0.012336262 -0.008623770 0.004856170 + 5 1 -0.003554151 0.001072310 0.002165172 + 6 1 -0.002811932 -0.000990471 -0.000125077 + 7 7 -0.004018502 0.010214124 -0.006662848 + 8 6 0.000351540 -0.014393760 0.000032571 + 9 6 -0.008086736 0.000223483 -0.004666778 + 10 1 0.001859574 -0.000578035 -0.000849864 + 11 8 0.005400013 -0.016816496 0.005792359 + 12 7 0.004032281 0.012930263 0.004704139 + 13 6 0.000614070 0.000276462 0.000256884 + 14 1 0.002340445 0.000240459 -0.000147317 + 15 1 0.001303836 -0.002234275 -0.002576328 + 16 6 0.000440118 0.001405734 -0.001248987 + 17 1 0.001832926 0.002520907 -0.003298142 + 18 1 -0.002233645 -0.001024756 -0.003207947 + 19 6 -0.001097375 -0.000021020 -0.000363917 + 20 1 -0.002593689 0.002356747 -0.000064260 + 21 6 -0.003644250 -0.001735646 0.001851212 + 22 6 0.003379502 -0.003898217 -0.001645731 + 23 6 0.002433276 -0.003165803 -0.001520056 + 24 6 0.003307971 0.003228741 -0.001509261 + 25 6 0.000739308 0.004033199 0.000173376 + 26 6 -0.003108696 0.004519609 0.002872366 + 27 1 -0.000556781 -0.002204384 0.000388317 + 28 1 0.002507683 -0.001515992 -0.001608382 + 29 1 0.002494214 0.001730819 -0.001282160 + 30 1 0.000057290 0.003200472 0.000307966 + 31 1 -0.001957140 0.000460983 0.001280567 + 32 1 0.000340504 0.002804818 0.001096943 + 33 6 0.001314546 -0.001177292 -0.001004324 + 34 1 -0.001144197 -0.003075825 -0.002614188 + 35 1 -0.002056562 -0.001153005 0.002186286 + 36 1 0.001990295 -0.001379088 0.001975500 + 37 1 -0.000507182 0.000075285 0.001285866 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016816496 RMS 0.004218735 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.081075163 RMS 0.011146982 + Search for a saddle point. + Step number 1 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- -0.18028 0.00194 0.00198 0.00270 0.00518 + Eigenvalues --- 0.00886 0.00938 0.01684 0.01779 0.01823 + Eigenvalues --- 0.01883 0.01886 0.02109 0.02166 0.02284 + Eigenvalues --- 0.02355 0.02393 0.02474 0.02665 0.02699 + Eigenvalues --- 0.02873 0.02911 0.03135 0.03251 0.03920 + Eigenvalues --- 0.04016 0.04233 0.04430 0.04673 0.04813 + Eigenvalues --- 0.04965 0.05384 0.05511 0.05565 0.05725 + Eigenvalues --- 0.05860 0.06146 0.06969 0.07197 0.07810 + Eigenvalues --- 0.09027 0.09364 0.09992 0.10460 0.10648 + Eigenvalues --- 0.10958 0.11322 0.11918 0.12061 0.12332 + Eigenvalues --- 0.13092 0.13648 0.14136 0.14574 0.15416 + Eigenvalues --- 0.16330 0.17773 0.18174 0.18693 0.18950 + Eigenvalues --- 0.19044 0.19513 0.21103 0.21516 0.22593 + Eigenvalues --- 0.23871 0.24559 0.26963 0.27149 0.27671 + Eigenvalues --- 0.28068 0.29007 0.29879 0.31100 0.32025 + Eigenvalues --- 0.32712 0.32847 0.32942 0.33152 0.33198 + Eigenvalues --- 0.33483 0.33828 0.34127 0.34211 0.34418 + Eigenvalues --- 0.34815 0.35422 0.35565 0.35597 0.35706 + Eigenvalues --- 0.35739 0.35813 0.36707 0.41070 0.41760 + Eigenvalues --- 0.44123 0.45368 0.46713 0.50676 0.51651 + Eigenvalues --- 0.54120 0.62092 0.79018 1.03143 2.47993 + Eigenvectors required to have negative eigenvalues: + R15 R11 R7 R9 D24 + 1 0.47250 0.29775 0.27039 -0.25267 -0.24412 + D26 D39 A2 A66 A8 + 1 -0.20306 -0.18345 -0.15344 -0.14641 -0.13859 + RFO step: Lambda0=1.485785279D-02 Lambda=-2.18370065D-02. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.12516308 RMS(Int)= 0.00157192 + Iteration 2 RMS(Cart)= 0.00507966 RMS(Int)= 0.00035641 + Iteration 3 RMS(Cart)= 0.00001127 RMS(Int)= 0.00035639 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035639 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.00284 -0.02569 0.00000 -0.08217 -0.08217 2.92067 + R2 2.07009 -0.00298 0.00000 -0.00627 -0.00627 2.06381 + R3 2.79666 -0.00855 0.00000 -0.01759 -0.01747 2.77919 + R4 2.91730 -0.00717 0.00000 -0.01008 -0.01018 2.90712 + R5 2.32616 -0.00717 0.00000 -0.00419 -0.00419 2.32197 + R6 2.39892 -0.02931 0.00000 -0.00436 -0.00436 2.39456 + R7 2.85953 -0.00576 0.00000 -0.16399 -0.16398 2.69555 + R8 2.04538 -0.00803 0.00000 0.05026 0.05026 2.09563 + R9 2.51731 -0.01941 0.00000 0.00495 0.00495 2.52225 + R10 2.78745 -0.00630 0.00000 -0.01814 -0.01796 2.76949 + R11 2.62892 -0.00149 0.00000 -0.05397 -0.05397 2.57495 + R12 2.05460 -0.00120 0.00000 -0.00307 -0.00307 2.05152 + R13 2.05206 -0.00178 0.00000 -0.00435 -0.00435 2.04771 + R14 2.82868 -0.00661 0.00000 -0.01760 -0.01760 2.81108 + R15 2.40704 -0.01536 0.00000 -0.09247 -0.09247 2.31457 + R16 2.63816 -0.00689 0.00000 0.00519 0.00519 2.64335 + R17 2.07408 -0.00207 0.00000 -0.00785 -0.00785 2.06623 + R18 2.06536 -0.00356 0.00000 -0.00885 -0.00885 2.05651 + R19 2.89696 -0.00103 0.00000 -0.01739 -0.01748 2.87948 + R20 2.06773 -0.00439 0.00000 -0.01140 -0.01140 2.05633 + R21 2.07228 -0.00389 0.00000 -0.01029 -0.01029 2.06199 + R22 2.90290 -0.00513 0.00000 -0.02015 -0.02023 2.88267 + R23 2.06168 -0.00334 0.00000 -0.00900 -0.00900 2.05269 + R24 2.06974 -0.00256 0.00000 -0.00651 -0.00651 2.06323 + R25 2.65407 -0.00895 0.00000 -0.02128 -0.02125 2.63282 + R26 2.66031 -0.00912 0.00000 -0.02282 -0.02279 2.63751 + R27 2.63018 -0.00672 0.00000 -0.01219 -0.01219 2.61799 + R28 2.04869 -0.00218 0.00000 -0.00588 -0.00588 2.04281 + R29 2.64369 -0.00818 0.00000 -0.01507 -0.01510 2.62859 + R30 2.05338 -0.00334 0.00000 -0.00920 -0.00920 2.04418 + R31 2.64425 -0.00725 0.00000 -0.01351 -0.01353 2.63071 + R32 2.05246 -0.00330 0.00000 -0.00812 -0.00812 2.04433 + R33 2.62889 -0.00807 0.00000 -0.01475 -0.01475 2.61414 + R34 2.05275 -0.00322 0.00000 -0.00896 -0.00896 2.04379 + R35 2.05323 -0.00230 0.00000 -0.00574 -0.00574 2.04749 + R36 2.07518 -0.00409 0.00000 -0.01001 -0.01001 2.06517 + R37 2.06807 -0.00309 0.00000 -0.00825 -0.00825 2.05982 + R38 2.07200 -0.00297 0.00000 -0.00663 -0.00663 2.06537 + A1 1.84119 0.00466 0.00000 0.00259 0.00245 1.84364 + A2 2.04620 -0.03011 0.00000 0.01358 0.01345 2.05965 + A3 1.93915 0.01603 0.00000 -0.01432 -0.01426 1.92489 + A4 1.88171 0.00962 0.00000 0.00551 0.00545 1.88716 + A5 1.94158 -0.00403 0.00000 -0.00715 -0.00728 1.93430 + A6 1.81498 0.00372 0.00000 -0.00063 -0.00047 1.81451 + A7 1.94505 0.04455 0.00000 0.04026 0.04026 1.98531 + A8 2.07318 -0.07091 0.00000 0.02168 0.02169 2.09486 + A9 2.26495 0.02637 0.00000 -0.06194 -0.06194 2.20301 + A10 2.27354 -0.08108 0.00000 -0.09199 -0.09199 2.18155 + A11 2.13935 0.00370 0.00000 -0.00043 -0.00185 2.13750 + A12 1.94811 -0.00248 0.00000 0.00178 0.00105 1.94917 + A13 2.18170 -0.00065 0.00000 -0.01476 -0.01587 2.16583 + A14 2.18936 -0.00925 0.00000 -0.00917 -0.00924 2.18012 + A15 2.00255 0.00473 0.00000 0.00042 0.00035 2.00290 + A16 2.07679 0.00368 0.00000 0.01222 0.01216 2.08895 + A17 2.07605 -0.00041 0.00000 0.00692 0.00454 2.08059 + A18 2.12833 -0.00163 0.00000 0.01261 0.01027 2.13860 + A19 2.04180 0.00201 0.00000 0.01257 0.01023 2.05203 + A20 2.03416 -0.00869 0.00000 0.02656 0.02571 2.05987 + A21 2.09517 0.00621 0.00000 -0.00055 -0.00142 2.09375 + A22 2.12248 0.00208 0.00000 -0.00748 -0.00843 2.11405 + A23 1.92161 0.00086 0.00000 0.01120 0.01122 1.93282 + A24 1.91902 -0.00191 0.00000 0.00128 0.00113 1.92015 + A25 1.79542 0.00063 0.00000 0.00348 0.00373 1.79915 + A26 1.89295 0.00060 0.00000 0.00123 0.00118 1.89413 + A27 1.94358 -0.00200 0.00000 -0.00806 -0.00829 1.93530 + A28 1.98954 0.00176 0.00000 -0.00819 -0.00816 1.98138 + A29 1.95406 -0.00159 0.00000 0.00075 0.00083 1.95489 + A30 1.91419 0.00296 0.00000 -0.00009 -0.00008 1.91411 + A31 1.79666 -0.00238 0.00000 0.00191 0.00175 1.79840 + A32 1.88518 0.00016 0.00000 0.00665 0.00662 1.89180 + A33 1.97842 -0.00079 0.00000 -0.00182 -0.00184 1.97658 + A34 1.93458 0.00175 0.00000 -0.00793 -0.00781 1.92677 + A35 1.83027 -0.00264 0.00000 -0.00524 -0.00539 1.82488 + A36 1.94260 -0.00160 0.00000 -0.00261 -0.00258 1.94001 + A37 1.91235 0.00299 0.00000 0.00177 0.00178 1.91414 + A38 1.98304 0.00515 0.00000 -0.00545 -0.00549 1.97756 + A39 1.92787 -0.00427 0.00000 0.00220 0.00228 1.93015 + A40 1.86792 0.00032 0.00000 0.00922 0.00921 1.87713 + A41 2.12520 -0.00166 0.00000 -0.00986 -0.01000 2.11520 + A42 2.05117 0.00027 0.00000 -0.00516 -0.00530 2.04587 + A43 2.10670 0.00140 0.00000 0.01540 0.01537 2.12207 + A44 2.07932 -0.00084 0.00000 -0.00872 -0.00868 2.07064 + A45 2.08024 0.00115 0.00000 0.00979 0.00976 2.09000 + A46 2.12342 -0.00031 0.00000 -0.00093 -0.00096 2.12246 + A47 2.10455 -0.00014 0.00000 -0.00349 -0.00349 2.10106 + A48 2.08558 0.00002 0.00000 0.00266 0.00266 2.08823 + A49 2.09302 0.00013 0.00000 0.00085 0.00085 2.09387 + A50 2.09285 0.00015 0.00000 0.00791 0.00788 2.10072 + A51 2.09501 -0.00007 0.00000 -0.00407 -0.00405 2.09096 + A52 2.09532 -0.00009 0.00000 -0.00383 -0.00382 2.09150 + A53 2.10145 -0.00023 0.00000 -0.00580 -0.00580 2.09564 + A54 2.09618 0.00013 0.00000 0.00151 0.00151 2.09769 + A55 2.08556 0.00010 0.00000 0.00429 0.00429 2.08985 + A56 2.08149 -0.00034 0.00000 -0.00531 -0.00526 2.07623 + A57 2.07843 0.00081 0.00000 0.00704 0.00701 2.08544 + A58 2.12322 -0.00047 0.00000 -0.00168 -0.00171 2.12151 + A59 1.94643 -0.00109 0.00000 -0.00223 -0.00223 1.94420 + A60 1.94644 -0.00070 0.00000 -0.00368 -0.00368 1.94276 + A61 1.91969 -0.00058 0.00000 0.00782 0.00782 1.92751 + A62 1.88896 0.00098 0.00000 0.00211 0.00210 1.89107 + A63 1.87644 0.00045 0.00000 -0.00712 -0.00711 1.86933 + A64 1.88334 0.00108 0.00000 0.00305 0.00304 1.88639 + A65 3.03685 -0.04249 0.00000 -0.00039 -0.00063 3.03621 + A66 3.15295 -0.01747 0.00000 -0.02092 -0.02090 3.13205 + D1 1.07986 0.01003 0.00000 -0.04181 -0.04185 1.03800 + D2 -2.05869 0.00990 0.00000 -0.04125 -0.04128 -2.09998 + D3 -3.10923 0.00732 0.00000 -0.02442 -0.02442 -3.13365 + D4 0.03541 0.00718 0.00000 -0.02385 -0.02385 0.01155 + D5 -1.02616 0.00320 0.00000 -0.02689 -0.02685 -1.05302 + D6 2.11847 0.00307 0.00000 -0.02633 -0.02628 2.09219 + D7 -1.21313 0.01170 0.00000 -0.06025 -0.06056 -1.27369 + D8 2.09952 0.00839 0.00000 0.02223 0.02236 2.12188 + D9 0.85943 0.00556 0.00000 -0.04388 -0.04416 0.81527 + D10 -2.11111 0.00225 0.00000 0.03861 0.03877 -2.07234 + D11 2.92212 0.00717 0.00000 -0.04987 -0.05026 2.87186 + D12 -0.04842 0.00386 0.00000 0.03261 0.03267 -0.01575 + D13 -2.56795 0.01898 0.00000 -0.03247 -0.03250 -2.60045 + D14 1.56392 0.01532 0.00000 -0.02098 -0.02098 1.54294 + D15 -0.49858 0.01401 0.00000 -0.03190 -0.03191 -0.53049 + D16 1.66954 0.00554 0.00000 -0.02207 -0.02214 1.64740 + D17 -0.48178 0.00188 0.00000 -0.01058 -0.01061 -0.49239 + D18 -2.54428 0.00057 0.00000 -0.02150 -0.02155 -2.56582 + D19 -0.35144 -0.00589 0.00000 -0.02483 -0.02487 -0.37631 + D20 -2.50276 -0.00955 0.00000 -0.01334 -0.01335 -2.51611 + D21 1.71793 -0.01086 0.00000 -0.02426 -0.02429 1.69365 + D22 -0.36834 0.01818 0.00000 0.04000 0.04002 -0.32832 + D23 2.77694 0.01804 0.00000 0.04044 0.04043 2.81737 + D24 1.59299 -0.01870 0.00000 0.07459 0.07498 1.66798 + D25 -1.22166 0.00672 0.00000 -0.00125 -0.00164 -1.22330 + D26 2.95835 -0.00887 0.00000 0.08295 0.08270 3.04106 + D27 0.00172 -0.00411 0.00000 0.05962 0.05943 0.06115 + D28 -0.37764 -0.00520 0.00000 -0.00889 -0.00871 -0.38635 + D29 2.94890 -0.00044 0.00000 -0.03223 -0.03198 2.91692 + D30 -1.64689 0.00100 0.00000 -0.02451 -0.02446 -1.67135 + D31 2.55167 0.00091 0.00000 -0.03381 -0.03372 2.51795 + D32 0.42620 -0.00057 0.00000 -0.02682 -0.02683 0.39938 + D33 1.67072 -0.00291 0.00000 0.05863 0.05837 1.72909 + D34 -0.41391 -0.00300 0.00000 0.04933 0.04912 -0.36479 + D35 -2.53937 -0.00448 0.00000 0.05633 0.05601 -2.48336 + D36 0.21630 0.00291 0.00000 -0.03777 -0.03775 0.17855 + D37 3.06022 0.00311 0.00000 0.09026 0.09017 -3.13279 + D38 -3.11742 -0.00200 0.00000 -0.01478 -0.01470 -3.13212 + D39 -0.27350 -0.00181 0.00000 0.11324 0.11323 -0.16028 + D40 -1.83845 0.00001 0.00000 -0.07249 -0.07264 -1.91109 + D41 0.27570 0.00002 0.00000 -0.07392 -0.07406 0.20163 + D42 2.36454 0.00053 0.00000 -0.06730 -0.06744 2.29710 + D43 1.01100 -0.00017 0.00000 0.05224 0.05238 1.06338 + D44 3.12514 -0.00016 0.00000 0.05081 0.05096 -3.10708 + D45 -1.06920 0.00035 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-0.00038 0.00000 0.00077 0.00073 -1.43608 + D64 0.66243 0.00048 0.00000 0.01050 0.01048 0.67292 + D65 -1.43859 0.00134 0.00000 0.01222 0.01219 -1.42640 + D66 0.68649 0.00057 0.00000 0.00225 0.00225 0.68874 + D67 2.78573 0.00143 0.00000 0.01199 0.01200 2.79773 + D68 3.12617 0.00084 0.00000 0.02672 0.02675 -3.13026 + D69 0.00631 0.00061 0.00000 0.01931 0.01933 0.02564 + D70 0.00135 -0.00017 0.00000 -0.00113 -0.00118 0.00017 + D71 -3.11851 -0.00040 0.00000 -0.00855 -0.00860 -3.12711 + D72 -3.12219 -0.00076 0.00000 -0.02612 -0.02623 3.13476 + D73 0.01040 -0.00063 0.00000 -0.01970 -0.01979 -0.00940 + D74 0.00332 0.00019 0.00000 0.00053 0.00058 0.00391 + D75 3.13591 0.00032 0.00000 0.00695 0.00702 -3.14026 + D76 -0.00417 0.00005 0.00000 0.00076 0.00077 -0.00340 + D77 -3.13629 -0.00005 0.00000 -0.00178 -0.00176 -3.13805 + D78 3.11513 0.00031 0.00000 0.00849 0.00847 3.12361 + D79 -0.01699 0.00021 0.00000 0.00596 0.00595 -0.01104 + D80 0.00230 0.00005 0.00000 0.00024 0.00025 0.00255 + D81 -3.13425 -0.00005 0.00000 -0.00189 -0.00189 -3.13614 + D82 3.13439 0.00014 0.00000 0.00280 0.00280 3.13718 + D83 -0.00217 0.00005 0.00000 0.00066 0.00066 -0.00152 + D84 0.00247 -0.00002 0.00000 -0.00086 -0.00086 0.00161 + D85 -3.13847 -0.00012 0.00000 -0.00228 -0.00229 -3.14076 + D86 3.13903 0.00007 0.00000 0.00127 0.00128 3.14031 + D87 -0.00191 -0.00003 0.00000 -0.00015 -0.00015 -0.00207 + D88 -0.00523 -0.00009 0.00000 0.00050 0.00047 -0.00475 + D89 -3.13757 -0.00024 0.00000 -0.00614 -0.00615 3.13946 + D90 3.13572 0.00000 0.00000 0.00191 0.00189 3.13762 + D91 0.00338 -0.00014 0.00000 -0.00473 -0.00473 -0.00135 + Item Value Threshold Converged? + Maximum Force 0.081075 0.000450 NO + RMS Force 0.011147 0.000300 NO + Maximum Displacement 0.420589 0.001800 NO + RMS Displacement 0.125203 0.001200 NO + Predicted change in Energy=-4.110671D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.273521 -0.647715 0.209550 + 2 6 0 2.232214 -1.098862 -1.268114 + 3 8 0 3.068313 -1.954726 -1.547786 + 4 8 0 1.389377 -0.587149 -2.064001 + 5 1 0 0.206352 0.104840 -1.668673 + 6 1 0 3.278187 -0.249796 0.367794 + 7 7 0 1.304716 0.367787 0.648971 + 8 6 0 1.405963 1.652486 0.301445 + 9 6 0 0.481280 2.612281 0.585067 + 10 1 0 -0.325891 2.382773 1.270632 + 11 8 0 -0.573830 1.883537 -1.185148 + 12 7 0 -0.659454 0.663970 -1.259348 + 13 6 0 0.466567 -0.122719 1.746581 + 14 1 0 -0.479979 -0.515452 1.365344 + 15 1 0 0.250413 0.687032 2.440759 + 16 6 0 1.311028 -1.235867 2.354542 + 17 1 0 0.705399 -1.952373 2.905838 + 18 1 0 2.045697 -0.807816 3.038399 + 19 6 0 2.005905 -1.843257 1.139965 + 20 1 0 2.927856 -2.361801 1.386996 + 21 6 0 -1.708420 -0.026086 -0.642800 + 22 6 0 -2.709420 0.651700 0.049796 + 23 6 0 -3.716040 -0.085423 0.651997 + 24 6 0 -3.723238 -1.473317 0.559552 + 25 6 0 -2.717149 -2.137401 -0.136692 + 26 6 0 -1.701127 -1.418369 -0.740289 + 27 1 0 -2.693356 1.731638 0.095154 + 28 1 0 -4.503213 0.424330 1.191126 + 29 1 0 -4.516604 -2.039362 1.029110 + 30 1 0 -2.725920 -3.216573 -0.207448 + 31 1 0 -0.905227 -1.910600 -1.286361 + 32 1 0 1.349710 -2.558430 0.639966 + 33 6 0 0.643194 4.029097 0.161698 + 34 1 0 0.843271 4.680164 1.016322 + 35 1 0 1.460024 4.138515 -0.551702 + 36 1 0 -0.272064 4.392807 -0.312167 + 37 1 0 2.222877 1.876794 -0.377457 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.545552 0.000000 + 3 O 2.329850 1.228731 0.000000 + 4 O 2.440166 1.267147 2.226112 0.000000 + 5 H 2.892620 2.390285 3.528066 1.426422 0.000000 + 6 H 1.092124 2.119238 2.572991 3.097586 3.702585 + 7 N 1.470686 2.585832 3.651039 2.877375 2.578182 + 8 C 2.460086 3.273549 4.381215 3.257541 2.777705 + 9 C 3.739079 4.502514 5.665630 4.251888 3.382631 + 10 H 4.131186 5.011079 6.186922 4.783550 3.756565 + 11 O 4.057071 4.095787 5.303675 3.275797 2.001560 + 12 N 3.532778 3.386651 4.564758 2.531891 1.108961 + 13 C 2.429644 3.627499 4.580195 3.948139 3.432704 + 14 H 2.989167 3.825110 4.811259 3.906410 3.171920 + 15 H 3.294361 4.568665 5.552291 4.818053 4.150702 + 16 C 2.423491 3.740453 4.339697 4.466597 4.382244 + 17 H 3.380993 4.525652 5.041640 5.199131 5.040568 + 18 H 2.842521 4.320365 4.836759 5.149168 5.135432 + 19 C 1.538380 2.530650 2.892256 3.496186 3.862891 + 20 H 2.180052 3.021348 2.966207 4.174409 4.777867 + 21 C 4.119318 4.131642 5.230280 3.454121 2.176214 + 22 C 5.152058 5.405655 6.536660 4.775250 3.428398 + 23 C 6.032145 6.332109 7.372976 5.804623 4.561454 + 24 C 6.063435 6.240833 7.127257 5.814392 4.785106 + 25 C 5.219754 5.182169 5.957862 4.793887 3.990171 + 26 C 4.158597 3.981439 4.866959 3.463287 2.611616 + 27 H 5.508563 5.842214 7.034583 5.167922 3.763756 + 28 H 6.930865 7.330345 8.395805 6.807463 5.519105 + 29 H 6.979553 7.190850 8.011150 6.823259 5.846533 + 30 H 5.636252 5.494798 6.079630 5.224589 4.665317 + 31 H 3.733238 3.240800 3.982375 2.760698 2.333188 + 32 H 2.165529 2.559281 2.846807 3.346485 3.705413 + 33 C 4.953062 5.555656 6.679047 5.178827 4.352113 + 34 H 5.575195 6.367493 7.453002 6.126272 5.343076 + 35 H 4.914191 5.342250 6.380154 4.962251 4.369194 + 36 H 5.670894 6.110946 7.278464 5.534371 4.522792 + 37 H 2.592352 3.106105 4.094506 3.100027 2.978831 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.086877 0.000000 + 8 C 2.669888 1.334719 0.000000 + 9 C 4.007666 2.391628 1.362603 0.000000 + 10 H 4.553560 2.665616 2.114701 1.083604 0.000000 + 11 O 4.669129 3.031571 2.486549 2.185860 2.518247 + 12 N 4.357474 2.754519 2.771135 2.915314 3.076743 + 13 C 3.134072 1.465551 2.474315 2.971457 2.670582 + 14 H 3.897370 2.116233 3.064085 3.363862 2.903863 + 15 H 3.787116 2.103325 2.616116 2.683929 2.139360 + 16 C 2.964662 2.341094 3.544968 4.315990 4.116907 + 17 H 3.994956 3.291774 4.502073 5.125649 4.746678 + 18 H 2.993751 2.764138 3.735406 4.490357 4.350780 + 19 C 2.180382 2.370961 3.644621 4.741752 4.828424 + 20 H 2.371090 3.260355 4.428213 5.600921 5.754249 + 21 C 5.092897 3.301938 3.661773 3.641898 3.372715 + 22 C 6.063436 4.068527 4.242791 3.782983 3.188772 + 23 C 7.001928 5.041170 5.420159 4.989947 4.238845 + 24 C 7.110115 5.355183 6.012152 5.862656 5.188163 + 25 C 6.305681 4.802982 5.617407 5.771513 5.303833 + 26 C 5.233257 3.762379 4.491033 4.771332 4.514838 + 27 H 6.297597 4.260444 4.105269 3.330744 2.722244 + 28 H 7.853821 5.833452 6.100677 5.477189 4.614308 + 29 H 8.024877 6.310835 7.016840 6.842061 6.097187 + 30 H 6.721754 5.461421 6.406182 6.699981 6.268775 + 31 H 4.795357 3.717581 4.534127 5.087346 5.030596 + 32 H 3.020412 2.926577 4.224875 5.243419 5.255556 + 33 C 5.029372 3.752364 2.499925 1.487557 2.208901 + 34 H 5.536598 4.352525 3.161409 2.143166 2.590293 + 35 H 4.838229 3.960318 2.628901 2.139994 3.097261 + 36 H 5.883909 4.428408 3.271338 2.131391 2.558981 + 37 H 2.488266 2.042957 1.085620 2.121451 3.077081 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.224818 0.000000 + 13 C 3.701692 3.304907 0.000000 + 14 H 3.502708 2.883099 1.093403 0.000000 + 15 H 3.906175 3.810405 1.088257 1.770864 0.000000 + 16 C 5.080627 4.533473 1.523755 2.169151 2.197699 + 17 H 5.752113 5.104591 2.179117 2.417227 2.718413 + 18 H 5.651871 5.287213 2.152162 3.043621 2.411387 + 19 C 5.094131 4.375733 2.387005 2.827275 3.343079 + 20 H 6.074588 5.387692 3.346749 3.875927 4.192195 + 21 C 2.286503 1.398799 3.232498 2.404410 3.722083 + 22 C 2.757400 2.432358 3.683164 2.839598 3.805071 + 23 C 4.138283 3.682057 4.323621 3.341538 4.419175 + 24 C 4.922522 4.154896 4.559344 3.476426 4.898567 + 25 C 4.675577 3.652690 4.212090 3.145117 4.840155 + 26 C 3.517283 2.385507 3.544309 2.596181 4.284891 + 27 H 2.480854 2.666710 4.018826 3.400269 3.906256 + 28 H 4.818300 4.564726 5.030557 4.135208 4.922149 + 29 H 5.986447 5.236664 5.387047 4.327782 5.670135 + 30 H 5.621255 4.520552 4.856144 3.848894 5.577607 + 31 H 3.809926 2.586415 3.778501 3.026353 4.687710 + 32 H 5.173211 4.245939 2.817308 2.836846 3.870961 + 33 C 2.810439 3.878188 4.447542 4.833550 4.064209 + 34 H 3.830897 4.854552 4.872666 5.372824 4.280841 + 35 H 3.102054 4.131030 4.942386 5.394264 4.725538 + 36 H 2.673872 3.866709 5.017369 5.191173 4.645896 + 37 H 2.911009 3.249078 3.405028 4.008195 3.639847 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.088161 0.000000 + 18 H 1.091159 1.767479 0.000000 + 19 C 1.525442 2.195798 2.162815 0.000000 + 20 H 2.194995 2.722834 2.433147 1.086234 0.000000 + 21 C 4.423199 4.704246 5.315611 4.502952 5.574109 + 22 C 5.003875 5.157438 5.802850 5.444958 6.530557 + 23 C 5.430800 5.302304 6.278087 6.005726 7.061407 + 24 C 5.349972 5.034618 6.314126 5.770339 6.761000 + 25 C 4.821329 4.583127 5.876538 4.901389 5.851330 + 26 C 4.322541 4.401224 5.356300 4.178274 5.181012 + 27 H 5.472294 5.746600 6.129448 5.996212 7.072702 + 28 H 6.157530 5.976503 6.915115 6.892981 7.938619 + 29 H 6.030229 5.549684 6.972642 6.526398 7.460029 + 30 H 5.175320 4.802572 6.253476 5.108003 5.936166 + 31 H 4.315463 4.491146 5.350479 3.790288 4.694991 + 32 H 2.165742 2.432410 3.049841 1.091817 1.757060 + 33 C 5.742335 6.581197 5.799841 6.107252 6.896710 + 34 H 6.083507 6.897813 5.970976 6.627370 7.353378 + 35 H 6.111664 7.044356 6.139872 6.240298 6.940258 + 36 H 6.426467 7.181385 6.606420 6.796052 7.664943 + 37 H 4.240748 5.267380 4.348172 4.023485 4.644995 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393227 0.000000 + 23 C 2.389677 1.385380 0.000000 + 24 C 2.756741 2.409019 1.390988 0.000000 + 25 C 2.394020 2.795339 2.414628 1.392113 0.000000 + 26 C 1.395712 2.434353 2.788383 2.404483 1.383342 + 27 H 2.145755 1.081010 2.158162 3.398243 3.876052 + 28 H 3.372984 2.138229 1.081734 2.146698 3.393463 + 29 H 3.838549 3.386264 2.144993 1.081814 2.146333 + 30 H 3.376988 3.876852 3.394567 2.149854 1.081525 + 31 H 2.147250 3.406730 3.871585 3.397028 2.157832 + 32 H 4.172579 5.208625 5.637174 5.188328 4.161707 + 33 C 4.756239 4.760184 6.014365 7.035665 7.028986 + 34 H 5.604695 5.457500 6.605366 7.676391 7.777225 + 35 H 5.233664 5.468450 6.788385 7.719699 7.550373 + 36 H 4.658224 4.479688 5.731066 6.861625 6.975159 + 37 H 4.375666 5.100093 6.338832 6.888941 6.369897 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.406615 0.000000 + 28 H 3.870089 2.487125 0.000000 + 29 H 3.382797 4.291497 2.469050 0.000000 + 30 H 2.137208 4.957562 4.286135 2.474157 0.000000 + 31 H 1.083486 4.286243 4.953316 4.291857 2.486874 + 32 H 3.537294 5.920125 6.592219 5.902077 4.214502 + 33 C 5.998693 4.051581 6.367069 8.012622 7.999183 + 34 H 6.837526 4.695752 6.835756 8.595374 8.751868 + 35 H 6.395890 4.843763 7.238288 8.739863 8.469826 + 36 H 5.999606 3.620826 5.992605 7.822272 7.995939 + 37 H 5.136882 4.941029 7.057647 7.920562 7.103653 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 3.035648 0.000000 + 33 C 6.306701 6.642546 0.000000 + 34 H 7.197066 7.266043 1.092842 0.000000 + 35 H 6.536507 6.803037 1.090010 1.769879 0.000000 + 36 H 6.409593 7.201139 1.092945 1.758246 1.766966 + 37 H 4.995547 4.633442 2.723691 3.421230 2.393258 + 36 37 + 36 H 0.000000 + 37 H 3.543911 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.231561 -0.692963 0.342125 + 2 6 0 2.265288 -1.146116 -1.135117 + 3 8 0 3.098124 -2.019555 -1.365921 + 4 8 0 1.479962 -0.618764 -1.978221 + 5 1 0 0.290858 0.098201 -1.651610 + 6 1 0 3.233569 -0.315479 0.557113 + 7 7 0 1.260450 0.343129 0.724715 + 8 6 0 1.407861 1.624776 0.382479 + 9 6 0 0.488525 2.603954 0.612086 + 10 1 0 -0.360998 2.392469 1.250664 + 11 8 0 -0.478731 1.893533 -1.214852 + 12 7 0 -0.585152 0.675840 -1.292816 + 13 6 0 0.351115 -0.127839 1.773113 + 14 1 0 -0.580056 -0.501778 1.338809 + 15 1 0 0.112491 0.687573 2.453161 + 16 6 0 1.136360 -1.256905 2.429183 + 17 1 0 0.485608 -1.959699 2.945611 + 18 1 0 1.839514 -0.842692 3.153496 + 19 6 0 1.886685 -1.880886 1.256736 + 20 1 0 2.782141 -2.417790 1.556398 + 21 6 0 -1.681599 0.008741 -0.736561 + 22 6 0 -2.706260 0.708357 -0.102769 + 23 6 0 -3.760593 -0.006699 0.441616 + 24 6 0 -3.791168 -1.394333 0.350051 + 25 6 0 -2.760936 -2.080362 -0.287104 + 26 6 0 -1.697512 -1.383590 -0.832333 + 27 1 0 -2.670510 1.787824 -0.057455 + 28 1 0 -4.566538 0.520215 0.934531 + 29 1 0 -4.621542 -1.942999 0.774037 + 30 1 0 -2.787942 -3.159265 -0.357360 + 31 1 0 -0.882098 -1.893178 -1.331695 + 32 1 0 1.245446 -2.583407 0.720694 + 33 6 0 0.703546 4.016291 0.197483 + 34 1 0 0.867958 4.664811 1.061597 + 35 1 0 1.561818 4.107458 -0.468235 + 36 1 0 -0.175490 4.397804 -0.328134 + 37 1 0 2.266622 1.830876 -0.248887 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4623600 0.3437184 0.2729957 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1530.1054424538 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1530.1027014775 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1530.0952875597 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45908 LenP2D= 93759. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.29D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999583 0.001915 0.027368 0.008969 Ang= 3.31 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20233227. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 772. + Iteration 1 A*A^-1 deviation from orthogonality is 7.85D-15 for 2095 1338. + Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2588. + Iteration 1 A^-1*A deviation from orthogonality is 1.19D-12 for 1861 1834. + Error on total polarization charges = 0.04352 + SCF Done: E(RM062X) = -879.401773412 A.U. after 14 cycles + NFock= 14 Conv=0.68D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.65 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45908 LenP2D= 93759. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001761222 -0.000387120 0.003098363 + 2 6 0.001825977 -0.000058185 -0.001812149 + 3 8 -0.000002327 0.000684524 -0.000197908 + 4 8 -0.001900623 0.001287463 0.000636220 + 5 1 0.002513075 -0.001370836 0.000845885 + 6 1 -0.000178744 -0.000070228 0.000480137 + 7 7 -0.006352493 0.000186647 -0.006014707 + 8 6 0.007783039 -0.005774871 -0.000050180 + 9 6 -0.006064739 0.004168616 0.001253993 + 10 1 0.000027089 -0.000003635 -0.000169063 + 11 8 0.002156046 0.013258646 0.001472704 + 12 7 -0.002349755 -0.013519015 -0.000997557 + 13 6 0.000806190 -0.000273279 0.002946661 + 14 1 0.001299353 0.000027796 0.001170567 + 15 1 0.000287866 -0.000231111 -0.000207210 + 16 6 0.000700298 0.000700504 0.000774609 + 17 1 0.000096060 -0.000103322 -0.000432188 + 18 1 -0.000025002 0.000155086 -0.000307157 + 19 6 0.000124409 -0.000877852 0.000099650 + 20 1 -0.000196190 -0.000095298 -0.000265320 + 21 6 -0.002010189 0.001339866 -0.002777528 + 22 6 0.000815780 -0.000310842 0.000009626 + 23 6 -0.000032690 -0.000465337 0.000148487 + 24 6 -0.000300242 0.000019110 0.000425971 + 25 6 0.000105455 0.000149883 0.000052975 + 26 6 -0.000604674 0.000386813 -0.000254681 + 27 1 -0.000060663 -0.000020218 0.000124535 + 28 1 0.000049991 -0.000070399 -0.000005971 + 29 1 0.000114721 0.000041800 -0.000019944 + 30 1 -0.000038841 0.000062872 0.000011513 + 31 1 -0.000233961 -0.000002453 0.000081233 + 32 1 -0.000559160 0.000812110 0.000095649 + 33 6 0.000476658 0.000940325 -0.000744643 + 34 1 -0.000172376 -0.000178286 -0.000172666 + 35 1 -0.000023199 -0.000159649 0.000234345 + 36 1 0.000056710 -0.000504591 0.000277530 + 37 1 0.000105929 0.000254464 0.000188220 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013519015 RMS 0.002451804 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.013433020 RMS 0.001535419 + Search for a saddle point. + Step number 2 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 + ITU= 0 0 + Eigenvalues --- -0.16495 0.00091 0.00194 0.00262 0.00438 + Eigenvalues --- 0.00823 0.00943 0.01681 0.01779 0.01820 + Eigenvalues --- 0.01874 0.01887 0.02130 0.02155 0.02273 + Eigenvalues --- 0.02313 0.02378 0.02450 0.02666 0.02696 + Eigenvalues --- 0.02868 0.02875 0.02912 0.03251 0.03914 + Eigenvalues --- 0.04015 0.04201 0.04426 0.04590 0.04749 + Eigenvalues --- 0.04984 0.05391 0.05506 0.05557 0.05748 + Eigenvalues --- 0.05852 0.06145 0.06916 0.07149 0.07541 + Eigenvalues --- 0.09025 0.09370 0.09954 0.10461 0.10612 + Eigenvalues --- 0.10953 0.11321 0.11929 0.12061 0.12331 + Eigenvalues --- 0.13149 0.14023 0.14154 0.14600 0.15400 + Eigenvalues --- 0.16309 0.17767 0.18154 0.18817 0.18973 + Eigenvalues --- 0.19047 0.19665 0.21097 0.21512 0.22594 + Eigenvalues --- 0.23859 0.24560 0.26963 0.27161 0.27683 + Eigenvalues --- 0.28094 0.28982 0.29918 0.31195 0.32024 + Eigenvalues --- 0.32713 0.32847 0.32948 0.33154 0.33194 + Eigenvalues --- 0.33484 0.33829 0.34121 0.34217 0.34415 + Eigenvalues --- 0.34813 0.35422 0.35564 0.35597 0.35705 + Eigenvalues --- 0.35738 0.35813 0.36704 0.41070 0.41763 + Eigenvalues --- 0.44144 0.45368 0.46711 0.50661 0.51741 + Eigenvalues --- 0.54303 0.62173 0.79027 1.03614 2.48933 + Eigenvectors required to have negative eigenvalues: + R15 R11 R7 R9 D24 + 1 -0.46006 -0.29256 -0.29019 0.26143 0.23947 + D26 D39 A2 D28 A66 + 1 0.20769 0.18606 0.14844 0.14236 0.13755 + RFO step: Lambda0=7.682915496D-04 Lambda=-6.04062958D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.15177285 RMS(Int)= 0.00413551 + Iteration 2 RMS(Cart)= 0.01206641 RMS(Int)= 0.00099304 + Iteration 3 RMS(Cart)= 0.00006115 RMS(Int)= 0.00099291 + Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00099291 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.92067 0.00168 0.00000 -0.00956 -0.00956 2.91111 + R2 2.06381 -0.00012 0.00000 -0.00012 -0.00012 2.06369 + R3 2.77919 0.00020 0.00000 0.00448 0.00529 2.78449 + R4 2.90712 0.00009 0.00000 -0.01194 -0.01286 2.89426 + R5 2.32197 -0.00043 0.00000 -0.00575 -0.00575 2.31621 + R6 2.39456 0.00150 0.00000 0.01272 0.01272 2.40728 + R7 2.69555 -0.00060 0.00000 -0.18283 -0.18283 2.51271 + R8 2.09563 0.00159 0.00000 0.05849 0.05849 2.15412 + R9 2.52225 -0.00121 0.00000 -0.00736 -0.00736 2.51489 + R10 2.76949 0.00133 0.00000 0.01743 0.01881 2.78830 + R11 2.57495 0.00705 0.00000 0.02671 0.02671 2.60166 + R12 2.05152 0.00002 0.00000 -0.00058 -0.00058 2.05094 + R13 2.04771 -0.00013 0.00000 -0.00042 -0.00042 2.04729 + R14 2.81108 0.00027 0.00000 -0.00020 -0.00020 2.81088 + R15 2.31457 0.01343 0.00000 0.04925 0.04925 2.36382 + R16 2.64335 0.00020 0.00000 -0.00181 -0.00181 2.64154 + R17 2.06623 -0.00155 0.00000 -0.00703 -0.00703 2.05920 + R18 2.05651 -0.00036 0.00000 -0.00223 -0.00223 2.05428 + R19 2.87948 -0.00051 0.00000 0.00181 0.00182 2.88129 + R20 2.05633 -0.00022 0.00000 -0.00143 -0.00143 2.05489 + R21 2.06199 -0.00014 0.00000 -0.00106 -0.00106 2.06093 + R22 2.88267 -0.00020 0.00000 -0.00292 -0.00412 2.87854 + R23 2.05269 -0.00018 0.00000 -0.00147 -0.00147 2.05121 + R24 2.06323 -0.00025 0.00000 0.00017 0.00017 2.06341 + R25 2.63282 -0.00031 0.00000 -0.00057 -0.00054 2.63228 + R26 2.63751 -0.00018 0.00000 -0.00084 -0.00081 2.63671 + R27 2.61799 0.00043 0.00000 0.00268 0.00269 2.62068 + R28 2.04281 -0.00003 0.00000 -0.00068 -0.00068 2.04213 + R29 2.62859 -0.00044 0.00000 -0.00302 -0.00305 2.62554 + R30 2.04418 -0.00007 0.00000 -0.00027 -0.00027 2.04391 + R31 2.63071 -0.00017 0.00000 0.00007 0.00004 2.63075 + R32 2.04433 -0.00011 0.00000 -0.00073 -0.00073 2.04361 + R33 2.61414 0.00009 0.00000 -0.00085 -0.00085 2.61329 + R34 2.04379 -0.00005 0.00000 -0.00028 -0.00028 2.04351 + R35 2.04749 -0.00021 0.00000 -0.00121 -0.00121 2.04628 + R36 2.06517 -0.00029 0.00000 -0.00205 -0.00205 2.06312 + R37 2.05982 -0.00018 0.00000 -0.00194 -0.00194 2.05788 + R38 2.06537 -0.00032 0.00000 -0.00151 -0.00151 2.06386 + A1 1.84364 -0.00091 0.00000 0.00392 0.00377 1.84741 + A2 2.05965 -0.00170 0.00000 -0.02769 -0.02764 2.03201 + A3 1.92489 0.00238 0.00000 0.02158 0.02174 1.94663 + A4 1.88716 0.00094 0.00000 0.00965 0.00999 1.89715 + A5 1.93430 -0.00071 0.00000 -0.01138 -0.01112 1.92318 + A6 1.81451 -0.00002 0.00000 0.00321 0.00272 1.81724 + A7 1.98531 -0.00039 0.00000 0.02123 0.02119 2.00650 + A8 2.09486 0.00119 0.00000 -0.01294 -0.01296 2.08190 + A9 2.20301 -0.00080 0.00000 -0.00834 -0.00837 2.19463 + A10 2.18155 0.00697 0.00000 -0.03427 -0.03426 2.14729 + A11 2.13750 -0.00088 0.00000 -0.02862 -0.03560 2.10190 + A12 1.94917 -0.00037 0.00000 -0.00716 -0.01338 1.93579 + A13 2.16583 0.00095 0.00000 -0.01444 -0.02261 2.14322 + A14 2.18012 -0.00076 0.00000 -0.01643 -0.01662 2.16350 + A15 2.00290 0.00059 0.00000 0.01516 0.01495 2.01785 + A16 2.08895 0.00004 0.00000 -0.00358 -0.00375 2.08520 + A17 2.08059 0.00025 0.00000 0.00511 0.00402 2.08461 + A18 2.13860 -0.00050 0.00000 -0.00350 -0.00458 2.13402 + A19 2.05203 0.00028 0.00000 0.01088 0.00980 2.06183 + A20 2.05987 -0.00314 0.00000 -0.02502 -0.02525 2.03462 + A21 2.09375 0.00386 0.00000 0.05777 0.05748 2.15123 + A22 2.11405 -0.00077 0.00000 -0.02605 -0.02641 2.08764 + A23 1.93282 0.00042 0.00000 0.00485 0.00466 1.93748 + A24 1.92015 -0.00004 0.00000 -0.00946 -0.00963 1.91052 + A25 1.79915 0.00004 0.00000 0.00647 0.00707 1.80622 + A26 1.89413 0.00012 0.00000 0.00318 0.00326 1.89739 + A27 1.93530 -0.00054 0.00000 -0.00397 -0.00371 1.93158 + A28 1.98138 0.00001 0.00000 -0.00102 -0.00159 1.97979 + A29 1.95489 -0.00034 0.00000 -0.00373 -0.00292 1.95197 + A30 1.91411 0.00029 0.00000 0.00451 0.00426 1.91838 + A31 1.79840 0.00010 0.00000 -0.00326 -0.00430 1.79411 + A32 1.89180 0.00019 0.00000 0.00863 0.00845 1.90025 + A33 1.97658 -0.00004 0.00000 -0.00270 -0.00243 1.97415 + A34 1.92677 -0.00019 0.00000 -0.00397 -0.00368 1.92309 + A35 1.82488 0.00000 0.00000 -0.01589 -0.01835 1.80653 + A36 1.94001 -0.00029 0.00000 -0.00444 -0.00315 1.93686 + A37 1.91414 0.00017 0.00000 0.00359 0.00370 1.91784 + A38 1.97756 -0.00017 0.00000 0.00568 0.00606 1.98362 + A39 1.93015 0.00008 0.00000 -0.00290 -0.00204 1.92811 + A40 1.87713 0.00020 0.00000 0.01321 0.01279 1.88992 + A41 2.11520 -0.00007 0.00000 0.00627 0.00600 2.12120 + A42 2.04587 0.00064 0.00000 0.00074 0.00048 2.04635 + A43 2.12207 -0.00058 0.00000 -0.00736 -0.00747 2.11460 + A44 2.07064 0.00029 0.00000 0.00305 0.00310 2.07374 + A45 2.09000 -0.00002 0.00000 0.00228 0.00222 2.09222 + A46 2.12246 -0.00027 0.00000 -0.00518 -0.00524 2.11722 + A47 2.10106 0.00017 0.00000 0.00236 0.00236 2.10342 + A48 2.08823 -0.00003 0.00000 -0.00115 -0.00116 2.08707 + A49 2.09387 -0.00014 0.00000 -0.00117 -0.00118 2.09269 + A50 2.10072 -0.00040 0.00000 -0.00436 -0.00438 2.09634 + A51 2.09096 0.00023 0.00000 0.00275 0.00276 2.09372 + A52 2.09150 0.00017 0.00000 0.00161 0.00162 2.09312 + A53 2.09564 0.00018 0.00000 0.00106 0.00106 2.09670 + A54 2.09769 -0.00013 0.00000 -0.00098 -0.00098 2.09671 + A55 2.08985 -0.00005 0.00000 -0.00008 -0.00009 2.08976 + A56 2.07623 0.00034 0.00000 0.00526 0.00532 2.08155 + A57 2.08544 -0.00004 0.00000 0.00066 0.00062 2.08606 + A58 2.12151 -0.00030 0.00000 -0.00590 -0.00594 2.11557 + A59 1.94420 0.00010 0.00000 0.00457 0.00457 1.94877 + A60 1.94276 -0.00007 0.00000 -0.00222 -0.00223 1.94053 + A61 1.92751 -0.00068 0.00000 -0.01273 -0.01274 1.91478 + A62 1.89107 0.00011 0.00000 0.00300 0.00300 1.89407 + A63 1.86933 0.00019 0.00000 0.00102 0.00102 1.87035 + A64 1.88639 0.00038 0.00000 0.00682 0.00680 1.89318 + A65 3.03621 0.00338 0.00000 0.09117 0.09065 3.12686 + A66 3.13205 -0.00502 0.00000 -0.10247 -0.10243 3.02962 + D1 1.03800 0.00005 0.00000 -0.05576 -0.05576 0.98224 + D2 -2.09998 0.00215 0.00000 -0.04167 -0.04162 -2.14159 + D3 -3.13365 -0.00053 0.00000 -0.05797 -0.05755 3.09198 + D4 0.01155 0.00156 0.00000 -0.04389 -0.04341 -0.03185 + D5 -1.05302 0.00016 0.00000 -0.05601 -0.05650 -1.10952 + D6 2.09219 0.00225 0.00000 -0.04193 -0.04236 2.04983 + D7 -1.27369 0.00215 0.00000 -0.06032 -0.05963 -1.33332 + D8 2.12188 0.00319 0.00000 0.14489 0.14436 2.26624 + D9 0.81527 0.00055 0.00000 -0.06627 -0.06552 0.74975 + D10 -2.07234 0.00159 0.00000 0.13895 0.13846 -1.93388 + D11 2.87186 0.00015 0.00000 -0.07332 -0.07235 2.79951 + D12 -0.01575 0.00119 0.00000 0.13189 0.13163 0.11588 + D13 -2.60045 -0.00039 0.00000 -0.09576 -0.09585 -2.69630 + D14 1.54294 -0.00003 0.00000 -0.09021 -0.09013 1.45281 + D15 -0.53049 -0.00021 0.00000 -0.10612 -0.10641 -0.63691 + D16 1.64740 -0.00030 0.00000 -0.10688 -0.10696 1.54044 + D17 -0.49239 0.00006 0.00000 -0.10134 -0.10125 -0.59364 + D18 -2.56582 -0.00012 0.00000 -0.11724 -0.11753 -2.68335 + D19 -0.37631 -0.00106 0.00000 -0.11462 -0.11491 -0.49123 + D20 -2.51611 -0.00070 0.00000 -0.10907 -0.10920 -2.62530 + D21 1.69365 -0.00088 0.00000 -0.12497 -0.12548 1.56817 + D22 -0.32832 -0.00164 0.00000 0.04768 0.04780 -0.28052 + D23 2.81737 0.00073 0.00000 0.06360 0.06353 2.88090 + D24 1.66798 -0.00287 0.00000 -0.02891 -0.02805 1.63993 + D25 -1.22330 -0.00472 0.00000 -0.12646 -0.12726 -1.35056 + D26 3.04106 -0.00072 0.00000 0.04479 0.04346 3.08451 + D27 0.06115 0.00020 0.00000 0.07957 0.07840 0.13955 + D28 -0.38635 -0.00213 0.00000 -0.18549 -0.18433 -0.57068 + D29 2.91692 -0.00120 0.00000 -0.15071 -0.14939 2.76754 + D30 -1.67135 -0.00039 0.00000 -0.09604 -0.09604 -1.76740 + D31 2.51795 -0.00078 0.00000 -0.09697 -0.09682 2.42112 + D32 0.39938 -0.00079 0.00000 -0.09478 -0.09418 0.30520 + D33 1.72909 0.00099 0.00000 0.11552 0.11581 1.84490 + D34 -0.36479 0.00060 0.00000 0.11460 0.11502 -0.24977 + D35 -2.48336 0.00059 0.00000 0.11679 0.11767 -2.36569 + D36 0.17855 0.00050 0.00000 -0.01202 -0.01205 0.16651 + D37 -3.13279 0.00080 0.00000 0.07694 0.07679 -3.05600 + D38 -3.13212 -0.00042 0.00000 -0.04688 -0.04672 3.10435 + D39 -0.16028 -0.00012 0.00000 0.04208 0.04211 -0.11816 + D40 -1.91109 -0.00031 0.00000 -0.07312 -0.07319 -1.98428 + D41 0.20163 -0.00015 0.00000 -0.06766 -0.06773 0.13390 + D42 2.29710 -0.00016 0.00000 -0.06902 -0.06907 2.22802 + D43 1.06338 -0.00001 0.00000 0.01396 0.01403 1.07740 + D44 -3.10708 0.00015 0.00000 0.01942 0.01948 -3.08760 + D45 -1.01162 0.00013 0.00000 0.01806 0.01814 -0.99348 + D46 2.97665 -0.00129 0.00000 -0.06912 -0.06959 2.90706 + D47 -0.15425 -0.00085 0.00000 -0.03165 -0.03196 -0.18621 + D48 0.02710 -0.00061 0.00000 -0.10757 -0.10726 -0.08017 + D49 -3.10381 -0.00016 0.00000 -0.07010 -0.06963 3.10975 + D50 -2.74589 0.00017 0.00000 0.02149 0.02138 -2.72451 + D51 1.43610 -0.00004 0.00000 0.00999 0.00971 1.44581 + D52 -0.61574 -0.00000 0.00000 0.01426 0.01431 -0.60143 + D53 -0.67688 0.00044 0.00000 0.02892 0.02904 -0.64785 + D54 -2.77808 0.00022 0.00000 0.01742 0.01737 -2.76071 + D55 1.45327 0.00027 0.00000 0.02169 0.02197 1.47523 + D56 1.46078 0.00019 0.00000 0.02933 0.02935 1.49012 + D57 -0.64042 -0.00003 0.00000 0.01784 0.01768 -0.62274 + D58 -2.69226 0.00002 0.00000 0.02210 0.02228 -2.66998 + D59 0.61650 0.00078 0.00000 0.06205 0.06098 0.67748 + D60 2.73163 0.00033 0.00000 0.04931 0.04845 2.78009 + D61 -1.44256 0.00053 0.00000 0.06821 0.06781 -1.37475 + D62 2.73197 0.00040 0.00000 0.05400 0.05344 2.78541 + D63 -1.43608 -0.00004 0.00000 0.04126 0.04092 -1.39516 + D64 0.67292 0.00016 0.00000 0.06016 0.06027 0.73319 + D65 -1.42640 0.00048 0.00000 0.06036 0.05998 -1.36642 + D66 0.68874 0.00003 0.00000 0.04762 0.04746 0.73619 + D67 2.79773 0.00023 0.00000 0.06653 0.06681 2.86454 + D68 -3.13026 0.00058 0.00000 0.04158 0.04161 -3.08865 + D69 0.02564 0.00033 0.00000 0.03042 0.03040 0.05604 + D70 0.00017 0.00012 0.00000 0.00252 0.00256 0.00274 + D71 -3.12711 -0.00012 0.00000 -0.00864 -0.00865 -3.13576 + D72 3.13476 -0.00054 0.00000 -0.04002 -0.03993 3.09483 + D73 -0.00940 -0.00039 0.00000 -0.03418 -0.03408 -0.04348 + D74 0.00391 -0.00010 0.00000 -0.00249 -0.00254 0.00137 + D75 -3.14026 0.00006 0.00000 0.00335 0.00331 -3.13695 + D76 -0.00340 -0.00004 0.00000 0.00123 0.00123 -0.00217 + D77 -3.13805 -0.00013 0.00000 -0.00601 -0.00601 3.13912 + D78 3.12361 0.00021 0.00000 0.01268 0.01267 3.13628 + D79 -0.01104 0.00012 0.00000 0.00544 0.00543 -0.00562 + D80 0.00255 -0.00006 0.00000 -0.00501 -0.00503 -0.00247 + D81 -3.13614 -0.00006 0.00000 -0.00625 -0.00625 3.14079 + D82 3.13718 0.00003 0.00000 0.00226 0.00224 3.13942 + D83 -0.00152 0.00003 0.00000 0.00102 0.00102 -0.00050 + D84 0.00161 0.00008 0.00000 0.00503 0.00503 0.00665 + D85 -3.14076 -0.00000 0.00000 0.00127 0.00129 -3.13947 + D86 3.14031 0.00008 0.00000 0.00627 0.00626 -3.13662 + D87 -0.00207 -0.00000 0.00000 0.00251 0.00252 0.00045 + D88 -0.00475 -0.00001 0.00000 -0.00132 -0.00130 -0.00605 + D89 3.13946 -0.00016 0.00000 -0.00730 -0.00726 3.13220 + D90 3.13762 0.00008 0.00000 0.00242 0.00243 3.14005 + D91 -0.00135 -0.00008 0.00000 -0.00355 -0.00353 -0.00488 + Item Value Threshold Converged? + Maximum Force 0.013433 0.000450 NO + RMS Force 0.001535 0.000300 NO + Maximum Displacement 0.545829 0.001800 NO + RMS Displacement 0.144170 0.001200 NO + Predicted change in Energy=-4.145426D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.326828 -0.634390 0.216613 + 2 6 0 2.327739 -1.050905 -1.266503 + 3 8 0 3.245009 -1.794852 -1.594326 + 4 8 0 1.422502 -0.599767 -2.040962 + 5 1 0 0.301034 -0.040493 -1.596500 + 6 1 0 3.301459 -0.176523 0.398408 + 7 7 0 1.275838 0.311369 0.631490 + 8 6 0 1.374351 1.603637 0.329116 + 9 6 0 0.406964 2.538125 0.622893 + 10 1 0 -0.422405 2.262735 1.263219 + 11 8 0 -0.483094 1.797023 -1.211018 + 12 7 0 -0.604657 0.552384 -1.239255 + 13 6 0 0.572371 -0.176927 1.833078 + 14 1 0 -0.387165 -0.621542 1.570376 + 15 1 0 0.397673 0.653138 2.512942 + 16 6 0 1.518703 -1.232118 2.395025 + 17 1 0 0.994239 -1.959349 3.010261 + 18 1 0 2.293006 -0.754274 2.996290 + 19 6 0 2.129212 -1.840826 1.139210 + 20 1 0 3.069873 -2.352665 1.316384 + 21 6 0 -1.740031 -0.043547 -0.682696 + 22 6 0 -2.701459 0.707276 -0.010229 + 23 6 0 -3.773492 0.050458 0.575053 + 24 6 0 -3.886352 -1.331650 0.489006 + 25 6 0 -2.921682 -2.070189 -0.190707 + 26 6 0 -1.843534 -1.431858 -0.775957 + 27 1 0 -2.603574 1.782081 0.044679 + 28 1 0 -4.525987 0.621116 1.102250 + 29 1 0 -4.725684 -1.834700 0.949390 + 30 1 0 -3.010221 -3.145734 -0.259570 + 31 1 0 -1.078609 -1.989861 -1.301387 + 32 1 0 1.435017 -2.548568 0.681544 + 33 6 0 0.506921 3.952714 0.174052 + 34 1 0 0.625971 4.635584 1.017526 + 35 1 0 1.346963 4.091739 -0.504836 + 36 1 0 -0.409517 4.239711 -0.346104 + 37 1 0 2.186723 1.868305 -0.340138 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.540494 0.000000 + 3 O 2.338638 1.225687 0.000000 + 4 O 2.432211 1.273878 2.224689 0.000000 + 5 H 2.782792 2.288528 3.427064 1.329671 0.000000 + 6 H 1.092060 2.117688 2.567716 3.108076 3.605649 + 7 N 1.473487 2.562160 3.642535 2.827309 2.457232 + 8 C 2.434878 3.240608 4.329979 3.236445 2.750121 + 9 C 3.730388 4.487798 5.634292 4.239553 3.403850 + 10 H 4.128801 4.994296 6.170859 4.745019 3.742487 + 11 O 3.980648 4.001819 5.191073 3.172492 2.034678 + 12 N 3.481607 3.342188 4.522777 2.465676 1.139914 + 13 C 2.429064 3.667773 4.637648 3.988697 3.442999 + 14 H 3.032919 3.950056 4.958294 4.039447 3.292467 + 15 H 3.263816 4.573087 5.565037 4.833021 4.168690 + 16 C 2.399130 3.754220 4.383119 4.481864 4.339926 + 17 H 3.366865 4.571019 5.127890 5.248498 5.038332 + 18 H 2.782466 4.273243 4.802382 5.114250 5.056793 + 19 C 1.531576 2.539852 2.952853 3.486139 3.750673 + 20 H 2.171193 2.986076 2.968849 4.130164 4.636540 + 21 C 4.206803 4.231117 5.361787 3.486529 2.236290 + 22 C 5.209146 5.473780 6.643078 4.779048 3.477123 + 23 C 6.149098 6.467562 7.574347 5.853605 4.617974 + 24 C 6.258113 6.463402 7.443866 5.926240 4.852899 + 25 C 5.456583 5.454604 6.330406 4.945455 4.059781 + 26 C 4.360398 4.217260 5.166697 3.599946 2.684839 + 27 H 5.493428 5.836339 7.048880 5.121756 3.801577 + 28 H 7.022943 7.441788 8.573028 6.837753 5.569660 + 29 H 7.191359 7.434736 8.366841 6.947479 5.913428 + 30 H 5.917575 5.822031 6.537152 5.413348 4.732263 + 31 H 3.967194 3.533562 4.337915 2.955484 2.406354 + 32 H 2.162306 2.614352 3.003955 3.348137 3.572932 + 33 C 4.935119 5.516048 6.607481 5.144868 4.372979 + 34 H 5.595266 6.359949 7.418331 6.115367 5.366974 + 35 H 4.880258 5.290448 6.280248 4.937167 4.400117 + 36 H 5.617926 6.027464 7.164465 5.445125 4.515364 + 37 H 2.567699 3.065913 4.013934 3.093253 2.962731 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.096546 0.000000 + 8 C 2.624408 1.330823 0.000000 + 9 C 3.974646 2.390285 1.376739 0.000000 + 10 H 4.534869 2.662882 2.129622 1.083379 0.000000 + 11 O 4.561576 2.948872 2.420643 2.169024 2.518416 + 12 N 4.297788 2.663463 2.735213 2.904159 3.036592 + 13 C 3.083212 1.475504 2.464849 2.977149 2.695601 + 14 H 3.895830 2.125420 3.097593 3.392913 2.900799 + 15 H 3.686674 2.104244 2.574188 2.669372 2.196619 + 16 C 2.877322 2.356139 3.511456 4.311746 4.154862 + 17 H 3.914526 3.300608 4.475254 5.125592 4.783830 + 18 H 2.846009 2.786127 3.676614 4.475496 4.413540 + 19 C 2.166300 2.370226 3.618065 4.733702 4.833771 + 20 H 2.373164 3.284009 4.416086 5.611759 5.787983 + 21 C 5.157818 3.308854 3.665563 3.602663 3.292667 + 22 C 6.081374 4.048140 4.186985 3.662670 3.038949 + 23 C 7.080795 5.056382 5.382670 4.864873 4.074006 + 24 C 7.280601 5.419227 6.026315 5.781492 5.051528 + 25 C 6.531502 4.895611 5.676541 5.742682 5.209080 + 26 C 5.424569 3.840603 4.559627 4.773080 4.452849 + 27 H 6.231425 4.190129 3.992071 3.157416 2.544281 + 28 H 7.899400 5.829128 6.031340 5.314011 4.422692 + 29 H 8.215117 6.381610 7.029746 6.750724 5.950266 + 30 H 7.006172 5.578158 6.490573 6.690452 6.186049 + 31 H 5.036118 3.817734 4.646372 5.139303 5.009228 + 32 H 3.031562 2.864801 4.167576 5.189873 5.190086 + 33 C 4.991030 3.749651 2.508913 1.487451 2.214941 + 34 H 5.540570 4.389782 3.197919 2.145468 2.605738 + 35 H 4.780582 3.948099 2.624286 2.137542 3.098699 + 36 H 5.816249 4.384972 3.253766 2.121554 2.549220 + 37 H 2.443237 2.048859 1.085311 2.131580 3.087698 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.250880 0.000000 + 13 C 3.778492 3.369943 0.000000 + 14 H 3.687114 3.052774 1.089681 0.000000 + 15 H 3.994008 3.885074 1.087080 1.768958 0.000000 + 16 C 5.117268 4.571772 1.524716 2.164528 2.196544 + 17 H 5.840552 5.188802 2.177330 2.402348 2.725492 + 18 H 5.649539 5.295625 2.155685 3.038777 2.409715 + 19 C 5.057831 4.342648 2.381967 2.829260 3.332450 + 20 H 6.019239 5.335988 3.352361 3.874585 4.196100 + 21 C 2.290570 1.397843 3.419665 2.690847 3.907333 + 22 C 2.747833 2.435380 3.859736 3.101617 3.996741 + 23 C 4.131254 3.685805 4.529995 3.592974 4.638669 + 24 C 4.925529 4.160047 4.797930 3.730674 5.136981 + 25 C 4.684344 3.653211 4.459659 3.409365 5.073889 + 26 C 3.530687 2.384676 3.770745 2.878003 4.493003 + 27 H 2.464433 2.675128 4.137959 3.607994 4.046519 + 28 H 4.804055 4.567735 5.211932 4.346630 5.121865 + 29 H 5.988017 5.241298 5.621255 4.547541 5.906168 + 30 H 5.632270 4.519137 5.101760 4.074392 5.807925 + 31 H 3.834487 2.586793 3.979615 3.255366 4.869697 + 32 H 5.113228 4.179191 2.773963 2.797106 3.831583 + 33 C 2.746918 3.846465 4.450908 4.865483 4.045929 + 34 H 3.775429 4.824938 4.881419 5.382328 4.260078 + 35 H 3.018861 4.107946 4.928218 5.434033 4.672484 + 36 H 2.592338 3.798971 5.021915 5.225435 4.657167 + 37 H 2.809170 3.214321 3.392930 4.058855 3.580140 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087402 0.000000 + 18 H 1.090596 1.771778 0.000000 + 19 C 1.523259 2.191585 2.157815 0.000000 + 20 H 2.196638 2.707798 2.445497 1.085455 0.000000 + 21 C 4.637285 4.978400 5.505039 4.639030 5.697677 + 22 C 5.230322 5.467398 6.009989 5.581167 6.665689 + 23 C 5.741483 5.718464 6.581215 6.223918 7.290831 + 24 C 5.732141 5.529097 6.693602 6.071988 7.079272 + 25 C 5.206284 5.058945 6.251525 5.228081 6.184647 + 26 C 4.625977 4.760951 5.639143 4.429203 5.419165 + 27 H 5.621627 5.978063 6.254726 6.059927 7.134518 + 28 H 6.453218 6.385312 7.209560 7.096070 8.160044 + 29 H 6.437805 6.081139 7.390476 6.857527 7.821361 + 30 H 5.587481 5.304244 6.666627 5.483899 6.330887 + 31 H 4.580793 4.784134 5.600400 4.033465 4.918765 + 32 H 2.162420 2.442210 3.051833 1.091909 1.764696 + 33 C 5.730524 6.575261 5.771557 6.093313 6.901554 + 34 H 6.092980 6.899258 5.978719 6.649694 7.409291 + 35 H 6.064828 7.006853 6.052828 6.205653 6.914882 + 36 H 6.416598 7.187772 6.589015 6.754571 7.637371 + 37 H 4.188077 5.224761 4.245111 3.993674 4.619589 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.392944 0.000000 + 23 C 2.392851 1.386802 0.000000 + 24 C 2.763836 2.410482 1.389376 0.000000 + 25 C 2.397005 2.792022 2.410211 1.392134 0.000000 + 26 C 1.395284 2.428636 2.783385 2.404845 1.382891 + 27 H 2.146555 1.080649 2.156043 3.396802 3.872543 + 28 H 3.374813 2.138676 1.081589 2.144411 3.389492 + 29 H 3.845265 3.388214 2.144906 1.081430 2.147021 + 30 H 3.378754 3.873395 3.390402 2.149156 1.081378 + 31 H 2.146717 3.402246 3.866048 3.394432 2.153365 + 32 H 4.268162 5.309379 5.821928 5.462136 4.468837 + 33 C 4.664002 4.567334 5.806061 6.879285 6.940010 + 34 H 5.512077 5.249731 6.369807 7.499885 7.681997 + 35 H 5.163502 5.299900 6.611896 7.601872 7.502624 + 36 H 4.497762 4.224205 5.451119 6.620110 6.793377 + 37 H 4.380858 5.034993 6.298120 6.914437 6.452122 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.403015 0.000000 + 28 H 3.864960 2.482331 0.000000 + 29 H 3.383178 4.289867 2.468659 0.000000 + 30 H 2.136629 4.953917 4.282670 2.474512 0.000000 + 31 H 1.082845 4.285435 4.947634 4.288500 2.480434 + 32 H 3.757692 5.955698 6.764427 6.207704 4.582842 + 33 C 5.951536 3.795203 6.106657 7.840630 7.933870 + 34 H 6.791826 4.418017 6.531907 8.396990 8.683420 + 35 H 6.384583 4.609037 7.008529 8.608977 8.451403 + 36 H 5.865823 3.317611 5.668976 7.563470 7.830450 + 37 H 5.227235 4.806502 6.978284 7.947107 7.221863 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 3.249997 0.000000 + 33 C 6.324952 6.586773 0.000000 + 34 H 7.223535 7.237367 1.091756 0.000000 + 35 H 6.595736 6.746030 1.088984 1.770080 0.000000 + 36 H 6.337808 7.109086 1.092148 1.757395 1.769834 + 37 H 5.145078 4.595396 2.725966 3.455001 2.382432 + 36 37 + 36 H 0.000000 + 37 H 3.516257 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.319298 -0.553589 0.306245 + 2 6 0 2.381484 -0.985221 -1.171235 + 3 8 0 3.333594 -1.700404 -1.461592 + 4 8 0 1.486361 -0.573702 -1.978807 + 5 1 0 0.332891 -0.048913 -1.576153 + 6 1 0 3.271443 -0.060461 0.513221 + 7 7 0 1.223949 0.359559 0.677101 + 8 6 0 1.287745 1.651245 0.363146 + 9 6 0 0.280135 2.554760 0.615718 + 10 1 0 -0.559218 2.257554 1.232861 + 11 8 0 -0.525453 1.764325 -1.236553 + 12 7 0 -0.603420 0.516003 -1.254293 + 13 6 0 0.499845 -0.140229 1.861583 + 14 1 0 -0.435110 -0.620434 1.574065 + 15 1 0 0.275388 0.690329 2.526064 + 16 6 0 1.463416 -1.156198 2.464984 + 17 1 0 0.944886 -1.894678 3.071793 + 18 1 0 2.201467 -0.645665 3.084690 + 19 6 0 2.133903 -1.756475 1.235987 + 20 1 0 3.085427 -2.233643 1.448414 + 21 6 0 -1.734826 -0.112977 -0.726779 + 22 6 0 -2.742212 0.611135 -0.093432 + 23 6 0 -3.809173 -0.076205 0.465473 + 24 6 0 -3.871912 -1.462207 0.391805 + 25 6 0 -2.861479 -2.174007 -0.248823 + 26 6 0 -1.787777 -1.504930 -0.807292 + 27 1 0 -2.682934 1.689193 -0.047828 + 28 1 0 -4.597084 0.473566 0.962246 + 29 1 0 -4.707724 -1.989139 0.831408 + 30 1 0 -2.910952 -3.252626 -0.308073 + 31 1 0 -0.987938 -2.041606 -1.302054 + 32 1 0 1.479182 -2.492497 0.764949 + 33 6 0 0.345835 3.967215 0.154019 + 34 1 0 0.414654 4.662522 0.992913 + 35 1 0 1.201736 4.128111 -0.499765 + 36 1 0 -0.562927 4.216957 -0.397859 + 37 1 0 2.111404 1.936847 -0.283319 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4773351 0.3239524 0.2676061 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1524.1703589198 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1524.1676482688 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1524.1600525801 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45779 LenP2D= 93315. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.56D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999561 0.003423 -0.009605 -0.027824 Ang= 3.40 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20577483. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 753. + Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 1136 1014. + Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 923. + Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2613 2557. + Error on total polarization charges = 0.04358 + SCF Done: E(RM062X) = -879.402045915 A.U. after 14 cycles + NFock= 14 Conv=0.37D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.77 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45779 LenP2D= 93315. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000224163 -0.001531209 -0.001070524 + 2 6 0.002734567 0.001598202 -0.002383154 + 3 8 -0.000540035 -0.000049048 0.000703958 + 4 8 0.001635471 -0.003507275 0.000491866 + 5 1 0.004213615 -0.001011743 -0.002831454 + 6 1 -0.000361135 0.000561155 0.000564352 + 7 7 0.002430984 -0.003705206 0.004021811 + 8 6 -0.004113467 0.009304783 0.002158037 + 9 6 0.003108854 -0.003666411 -0.007222595 + 10 1 0.000828893 0.000051312 0.001292330 + 11 8 -0.000556069 -0.018256456 0.001732918 + 12 7 -0.008658822 0.019746192 -0.001012198 + 13 6 -0.000312424 0.000509927 -0.000028507 + 14 1 -0.002030230 -0.000274929 -0.002223864 + 15 1 -0.000467005 0.000030526 0.000074476 + 16 6 -0.000406237 0.000223613 -0.000417056 + 17 1 0.000089083 0.000013215 0.000479264 + 18 1 -0.000036187 0.000177749 0.000210331 + 19 6 0.000192271 -0.000139121 -0.000465325 + 20 1 -0.000009671 -0.000782257 -0.000148000 + 21 6 0.002071650 -0.000102560 0.003743115 + 22 6 -0.000934006 -0.000150642 0.000719962 + 23 6 0.000163616 0.000612902 -0.000103111 + 24 6 0.000079861 -0.000282664 -0.000265074 + 25 6 -0.000210500 -0.000027417 -0.000113864 + 26 6 0.000357972 -0.000758030 0.000608557 + 27 1 0.000049895 0.000088716 -0.000331730 + 28 1 -0.000097722 0.000154837 0.000003983 + 29 1 -0.000137306 -0.000029102 0.000042193 + 30 1 -0.000009201 -0.000111338 -0.000087289 + 31 1 0.000182034 -0.000034740 -0.000150497 + 32 1 -0.000361053 0.000183095 -0.000183446 + 33 6 0.000746289 0.000464253 0.002324297 + 34 1 0.000095421 0.000271020 0.000232486 + 35 1 0.000089023 0.000137560 -0.000209264 + 36 1 0.000031537 0.000227296 -0.000233200 + 37 1 -0.000084130 0.000063798 0.000076217 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.019746192 RMS 0.003185927 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.018178597 RMS 0.002494253 + Search for a saddle point. + Step number 3 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 + ITU= 0 0 0 + Eigenvalues --- -0.16755 -0.00056 0.00194 0.00286 0.00636 + Eigenvalues --- 0.00834 0.00943 0.01683 0.01779 0.01819 + Eigenvalues --- 0.01867 0.01889 0.02136 0.02165 0.02279 + Eigenvalues --- 0.02332 0.02385 0.02461 0.02680 0.02694 + Eigenvalues --- 0.02873 0.02911 0.03169 0.03339 0.03915 + Eigenvalues --- 0.04018 0.04237 0.04430 0.04660 0.04860 + Eigenvalues --- 0.04985 0.05390 0.05506 0.05561 0.05744 + Eigenvalues --- 0.05868 0.06146 0.06997 0.07252 0.07952 + Eigenvalues --- 0.09044 0.09367 0.10052 0.10461 0.10519 + Eigenvalues --- 0.10974 0.11321 0.11946 0.12061 0.12330 + Eigenvalues --- 0.13117 0.14032 0.14251 0.14593 0.15289 + Eigenvalues --- 0.16207 0.17727 0.17920 0.18850 0.18909 + Eigenvalues --- 0.19049 0.19662 0.21065 0.21435 0.22521 + Eigenvalues --- 0.23814 0.24444 0.26916 0.27068 0.27647 + Eigenvalues --- 0.28086 0.28955 0.29911 0.31152 0.32017 + Eigenvalues --- 0.32713 0.32848 0.32943 0.33153 0.33192 + Eigenvalues --- 0.33485 0.33826 0.34121 0.34217 0.34416 + Eigenvalues --- 0.34801 0.35422 0.35564 0.35596 0.35705 + Eigenvalues --- 0.35738 0.35811 0.36700 0.41069 0.41715 + Eigenvalues --- 0.44094 0.45363 0.46700 0.50666 0.51746 + Eigenvalues --- 0.54294 0.62001 0.79022 1.03055 2.49440 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D24 + 1 0.45293 0.30385 0.28784 -0.25825 -0.22986 + D26 D39 A2 A14 R8 + 1 -0.20657 -0.18621 -0.14386 -0.13438 -0.12956 + RFO step: Lambda0=6.304961987D-04 Lambda=-4.48004948D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.18927590 RMS(Int)= 0.01070996 + Iteration 2 RMS(Cart)= 0.01771121 RMS(Int)= 0.00105587 + Iteration 3 RMS(Cart)= 0.00019416 RMS(Int)= 0.00103911 + Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00103911 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91111 -0.00016 0.00000 0.00862 0.00862 2.91974 + R2 2.06369 0.00001 0.00000 -0.00175 -0.00175 2.06194 + R3 2.78449 -0.00004 0.00000 0.01202 0.01136 2.79585 + R4 2.89426 -0.00046 0.00000 -0.00488 -0.00595 2.88831 + R5 2.31621 -0.00056 0.00000 -0.00005 -0.00005 2.31616 + R6 2.40728 -0.00143 0.00000 -0.00377 -0.00377 2.40351 + R7 2.51271 0.00349 0.00000 0.14124 0.14124 2.65396 + R8 2.15412 0.00811 0.00000 0.01818 0.01818 2.17230 + R9 2.51489 0.00706 0.00000 0.00925 0.00925 2.52414 + R10 2.78830 -0.00117 0.00000 0.00982 0.01041 2.79871 + R11 2.60166 -0.00596 0.00000 -0.00779 -0.00779 2.59387 + R12 2.05094 -0.00009 0.00000 -0.00007 -0.00007 2.05087 + R13 2.04729 0.00012 0.00000 0.00184 0.00184 2.04913 + R14 2.81088 0.00047 0.00000 0.00131 0.00131 2.81218 + R15 2.36382 -0.01818 0.00000 -0.02536 -0.02536 2.33846 + R16 2.64154 0.00066 0.00000 0.00733 0.00733 2.64887 + R17 2.05920 0.00244 0.00000 0.00768 0.00768 2.06688 + R18 2.05428 0.00014 0.00000 0.00093 0.00093 2.05521 + R19 2.88129 0.00194 0.00000 0.00177 0.00269 2.88399 + R20 2.05489 0.00022 0.00000 0.00113 0.00113 2.05603 + R21 2.06093 0.00017 0.00000 0.00196 0.00196 2.06289 + R22 2.87854 0.00165 0.00000 -0.00798 -0.00775 2.87079 + R23 2.05121 0.00034 0.00000 0.00063 0.00063 2.05184 + R24 2.06341 0.00019 0.00000 0.00633 0.00633 2.06974 + R25 2.63228 0.00063 0.00000 -0.00033 -0.00033 2.63196 + R26 2.63671 0.00068 0.00000 0.00105 0.00105 2.63776 + R27 2.62068 -0.00038 0.00000 0.00126 0.00126 2.62193 + R28 2.04213 0.00008 0.00000 0.00090 0.00090 2.04303 + R29 2.62554 0.00053 0.00000 -0.00003 -0.00003 2.62551 + R30 2.04391 0.00015 0.00000 0.00083 0.00083 2.04473 + R31 2.63075 0.00022 0.00000 0.00190 0.00189 2.63265 + R32 2.04361 0.00014 0.00000 0.00050 0.00050 2.04410 + R33 2.61329 0.00017 0.00000 0.00054 0.00054 2.61382 + R34 2.04351 0.00012 0.00000 0.00077 0.00077 2.04428 + R35 2.04628 0.00022 0.00000 0.00145 0.00145 2.04774 + R36 2.06312 0.00036 0.00000 0.00003 0.00003 2.06315 + R37 2.05788 0.00021 0.00000 0.00090 0.00090 2.05878 + R38 2.06386 0.00014 0.00000 0.00123 0.00123 2.06509 + A1 1.84741 0.00199 0.00000 0.05819 0.05711 1.90453 + A2 2.03201 -0.00040 0.00000 0.01331 0.01272 2.04473 + A3 1.94663 -0.00187 0.00000 -0.04084 -0.03812 1.90851 + A4 1.89715 -0.00208 0.00000 -0.00059 -0.00036 1.89679 + A5 1.92318 0.00150 0.00000 0.00818 0.00874 1.93192 + A6 1.81724 0.00089 0.00000 -0.03883 -0.04380 1.77343 + A7 2.00650 0.00340 0.00000 -0.01021 -0.01083 1.99567 + A8 2.08190 -0.00796 0.00000 -0.00392 -0.00454 2.07736 + A9 2.19463 0.00462 0.00000 0.01520 0.01456 2.20919 + A10 2.14729 -0.01343 0.00000 -0.01156 -0.01155 2.13574 + A11 2.10190 -0.00283 0.00000 -0.01121 -0.00980 2.09210 + A12 1.93579 0.00095 0.00000 0.00018 -0.00437 1.93142 + A13 2.14322 0.00201 0.00000 -0.00837 -0.00618 2.13704 + A14 2.16350 0.00386 0.00000 -0.02244 -0.02297 2.14054 + A15 2.01785 -0.00163 0.00000 0.00499 0.00446 2.02232 + A16 2.08520 -0.00204 0.00000 0.00743 0.00688 2.09207 + A17 2.08461 -0.00067 0.00000 -0.02013 -0.02315 2.06146 + A18 2.13402 0.00068 0.00000 0.01420 0.01114 2.14516 + A19 2.06183 -0.00013 0.00000 -0.00422 -0.00741 2.05442 + A20 2.03462 0.00012 0.00000 -0.00452 -0.00634 2.02828 + A21 2.15123 -0.00097 0.00000 -0.01475 -0.01658 2.13465 + A22 2.08764 0.00050 0.00000 0.00472 0.00274 2.09039 + A23 1.93748 -0.00088 0.00000 -0.01152 -0.01140 1.92608 + A24 1.91052 0.00065 0.00000 0.00141 0.00265 1.91317 + A25 1.80622 -0.00114 0.00000 -0.00422 -0.00651 1.79971 + A26 1.89739 -0.00025 0.00000 -0.00013 -0.00049 1.89690 + A27 1.93158 0.00167 0.00000 -0.00205 -0.00185 1.92973 + A28 1.97979 -0.00012 0.00000 0.01586 0.01671 1.99650 + A29 1.95197 -0.00003 0.00000 0.00457 0.00555 1.95752 + A30 1.91838 -0.00052 0.00000 0.00568 0.00625 1.92463 + A31 1.79411 0.00080 0.00000 -0.03192 -0.03449 1.75962 + A32 1.90025 0.00000 0.00000 0.00202 0.00145 1.90170 + A33 1.97415 -0.00032 0.00000 0.00629 0.00746 1.98161 + A34 1.92309 0.00008 0.00000 0.01250 0.01263 1.93572 + A35 1.80653 -0.00104 0.00000 -0.01557 -0.02205 1.78448 + A36 1.93686 0.00077 0.00000 0.01999 0.02210 1.95897 + A37 1.91784 -0.00014 0.00000 -0.01745 -0.01699 1.90084 + A38 1.98362 0.00110 0.00000 0.03964 0.04153 2.02515 + A39 1.92811 -0.00047 0.00000 -0.03305 -0.03210 1.89601 + A40 1.88992 -0.00025 0.00000 0.00403 0.00352 1.89343 + A41 2.12120 0.00014 0.00000 -0.00312 -0.00313 2.11807 + A42 2.04635 -0.00004 0.00000 0.00463 0.00462 2.05097 + A43 2.11460 -0.00008 0.00000 -0.00123 -0.00122 2.11337 + A44 2.07374 0.00017 0.00000 0.00212 0.00211 2.07585 + A45 2.09222 -0.00030 0.00000 -0.00388 -0.00391 2.08830 + A46 2.11722 0.00013 0.00000 0.00173 0.00171 2.11893 + A47 2.10342 -0.00012 0.00000 -0.00087 -0.00087 2.10256 + A48 2.08707 -0.00002 0.00000 -0.00102 -0.00103 2.08604 + A49 2.09269 0.00015 0.00000 0.00190 0.00189 2.09458 + A50 2.09634 0.00018 0.00000 -0.00088 -0.00088 2.09546 + A51 2.09372 -0.00013 0.00000 0.00011 0.00010 2.09383 + A52 2.09312 -0.00005 0.00000 0.00077 0.00077 2.09389 + A53 2.09670 0.00000 0.00000 0.00119 0.00119 2.09789 + A54 2.09671 0.00004 0.00000 -0.00003 -0.00003 2.09668 + A55 2.08976 -0.00005 0.00000 -0.00115 -0.00115 2.08861 + A56 2.08155 -0.00014 0.00000 -0.00034 -0.00035 2.08120 + A57 2.08606 -0.00002 0.00000 -0.00132 -0.00132 2.08474 + A58 2.11557 0.00017 0.00000 0.00167 0.00167 2.11724 + A59 1.94877 0.00003 0.00000 -0.00650 -0.00650 1.94227 + A60 1.94053 0.00008 0.00000 0.00396 0.00396 1.94449 + A61 1.91478 0.00034 0.00000 0.00132 0.00132 1.91609 + A62 1.89407 -0.00010 0.00000 0.00296 0.00297 1.89703 + A63 1.87035 -0.00009 0.00000 0.00233 0.00233 1.87268 + A64 1.89318 -0.00027 0.00000 -0.00410 -0.00410 1.88908 + A65 3.12686 -0.00670 0.00000 -0.04868 -0.04911 3.07775 + A66 3.02962 0.00908 0.00000 0.01564 0.01564 3.04526 + D1 0.98224 -0.00066 0.00000 -0.10747 -0.10840 0.87384 + D2 -2.14159 -0.00451 0.00000 -0.16954 -0.17017 -2.31177 + D3 3.09198 -0.00209 0.00000 -0.05630 -0.05445 3.03754 + D4 -0.03185 -0.00594 0.00000 -0.11837 -0.11622 -0.14807 + D5 -1.10952 -0.00266 0.00000 -0.13071 -0.13206 -1.24158 + D6 2.04983 -0.00652 0.00000 -0.19277 -0.19383 1.85600 + D7 -1.33332 -0.00203 0.00000 0.04885 0.04862 -1.28470 + D8 2.26624 -0.00298 0.00000 0.09129 0.09033 2.35657 + D9 0.74975 -0.00129 0.00000 0.13300 0.13316 0.88291 + D10 -1.93388 -0.00224 0.00000 0.17544 0.17487 -1.75901 + D11 2.79951 -0.00007 0.00000 0.12227 0.12120 2.92071 + D12 0.11588 -0.00102 0.00000 0.16471 0.16292 0.27880 + D13 -2.69630 0.00226 0.00000 -0.14614 -0.14664 -2.84294 + D14 1.45281 0.00117 0.00000 -0.19454 -0.19465 1.25815 + D15 -0.63691 0.00109 0.00000 -0.20096 -0.20186 -0.83877 + 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1.44581 0.00035 0.00000 -0.02786 -0.02747 1.41834 + D52 -0.60143 0.00007 0.00000 -0.02801 -0.02668 -0.62811 + D53 -0.64785 -0.00089 0.00000 -0.03526 -0.03535 -0.68319 + D54 -2.76071 -0.00052 0.00000 -0.04475 -0.04529 -2.80600 + D55 1.47523 -0.00080 0.00000 -0.04490 -0.04450 1.43073 + D56 1.49012 -0.00004 0.00000 -0.02550 -0.02516 1.46496 + D57 -0.62274 0.00033 0.00000 -0.03499 -0.03510 -0.65784 + D58 -2.66998 0.00005 0.00000 -0.03514 -0.03431 -2.70430 + D59 0.67748 -0.00084 0.00000 0.13375 0.13326 0.81074 + D60 2.78009 0.00001 0.00000 0.16922 0.16835 2.94844 + D61 -1.37475 0.00012 0.00000 0.17800 0.17778 -1.19697 + D62 2.78541 -0.00053 0.00000 0.12235 0.12211 2.90752 + D63 -1.39516 0.00032 0.00000 0.15781 0.15720 -1.23796 + D64 0.73319 0.00042 0.00000 0.16659 0.16663 0.89981 + D65 -1.36642 -0.00070 0.00000 0.13856 0.13887 -1.22755 + D66 0.73619 0.00015 0.00000 0.17402 0.17396 0.91016 + D67 2.86454 0.00026 0.00000 0.18280 0.18339 3.04793 + D68 -3.08865 -0.00040 0.00000 -0.00693 -0.00691 -3.09556 + D69 0.05604 -0.00011 0.00000 0.00546 0.00545 0.06149 + D70 0.00274 -0.00015 0.00000 -0.00009 -0.00009 0.00264 + D71 -3.13576 0.00014 0.00000 0.01230 0.01228 -3.12348 + D72 3.09483 0.00043 0.00000 0.00806 0.00807 3.10290 + D73 -0.04348 0.00020 0.00000 0.00325 0.00326 -0.04022 + D74 0.00137 0.00019 0.00000 0.00171 0.00171 0.00308 + D75 -3.13695 -0.00004 0.00000 -0.00310 -0.00310 -3.14004 + D76 -0.00217 0.00003 0.00000 -0.00046 -0.00046 -0.00263 + D77 3.13912 0.00015 0.00000 0.00398 0.00398 -3.14008 + D78 3.13628 -0.00027 0.00000 -0.01305 -0.01306 3.12322 + D79 -0.00562 -0.00015 0.00000 -0.00860 -0.00862 -0.01424 + D80 -0.00247 0.00006 0.00000 -0.00061 -0.00061 -0.00309 + D81 3.14079 0.00007 0.00000 0.00132 0.00132 -3.14108 + D82 3.13942 -0.00006 0.00000 -0.00507 -0.00507 3.13435 + D83 -0.00050 -0.00004 0.00000 -0.00314 -0.00315 -0.00364 + D84 0.00665 -0.00003 0.00000 0.00226 0.00226 0.00890 + D85 -3.13947 0.00003 0.00000 0.00425 0.00426 -3.13522 + D86 -3.13662 -0.00004 0.00000 0.00033 0.00033 -3.13629 + D87 0.00045 0.00002 0.00000 0.00233 0.00233 0.00278 + D88 -0.00605 -0.00009 0.00000 -0.00278 -0.00278 -0.00883 + D89 3.13220 0.00014 0.00000 0.00211 0.00211 3.13432 + D90 3.14005 -0.00015 0.00000 -0.00477 -0.00477 3.13528 + D91 -0.00488 0.00008 0.00000 0.00012 0.00012 -0.00476 + Item Value Threshold Converged? + Maximum Force 0.018179 0.000450 NO + RMS Force 0.002494 0.000300 NO + Maximum Displacement 0.844894 0.001800 NO + RMS Displacement 0.193048 0.001200 NO + Predicted change in Energy=-3.708344D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.269640 -0.625012 0.252904 + 2 6 0 2.447527 -0.982518 -1.239660 + 3 8 0 3.418710 -1.691515 -1.477084 + 4 8 0 1.582538 -0.576100 -2.078887 + 5 1 0 0.363976 -0.000522 -1.683676 + 6 1 0 3.215501 -0.248375 0.645411 + 7 7 0 1.198536 0.336986 0.593806 + 8 6 0 1.355730 1.633810 0.315105 + 9 6 0 0.356259 2.556775 0.497509 + 10 1 0 -0.483199 2.283206 1.127023 + 11 8 0 -0.457318 1.808670 -1.281600 + 12 7 0 -0.562597 0.576391 -1.323038 + 13 6 0 0.424592 -0.135920 1.764603 + 14 1 0 -0.553035 -0.510682 1.448252 + 15 1 0 0.274051 0.687128 2.459396 + 16 6 0 1.283400 -1.272970 2.311109 + 17 1 0 0.703468 -1.976270 2.905075 + 18 1 0 2.093361 -0.874000 2.924665 + 19 6 0 1.822678 -1.868150 1.021620 + 20 1 0 2.622774 -2.594136 1.129911 + 21 6 0 -1.628419 -0.053567 -0.665773 + 22 6 0 -2.544180 0.673079 0.091312 + 23 6 0 -3.547649 -0.007522 0.765776 + 24 6 0 -3.638159 -1.391504 0.683748 + 25 6 0 -2.720304 -2.106695 -0.082328 + 26 6 0 -1.709732 -1.444157 -0.755353 + 27 1 0 -2.469627 1.750900 0.130940 + 28 1 0 -4.265005 0.547728 1.355589 + 29 1 0 -4.424039 -1.913864 1.212513 + 30 1 0 -2.793286 -3.183783 -0.151745 + 31 1 0 -0.982261 -1.983073 -1.350816 + 32 1 0 0.995402 -2.341038 0.481634 + 33 6 0 0.498917 3.988642 0.118066 + 34 1 0 0.517028 4.632350 0.999701 + 35 1 0 1.408244 4.158915 -0.457309 + 36 1 0 -0.354191 4.296516 -0.491553 + 37 1 0 2.221603 1.886936 -0.288231 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.545057 0.000000 + 3 O 2.334662 1.225661 0.000000 + 4 O 2.431409 1.271881 2.231109 0.000000 + 5 H 2.787810 2.345773 3.497647 1.404413 0.000000 + 6 H 1.091133 2.163849 2.574671 3.193082 3.690159 + 7 N 1.479499 2.581214 3.651379 2.850346 2.448944 + 8 C 2.437494 3.233340 4.304139 3.265936 2.765816 + 9 C 3.720837 4.462931 5.596927 4.237509 3.361160 + 10 H 4.098772 4.985508 6.148550 4.766629 3.719293 + 11 O 3.964065 4.028723 5.226194 3.237870 2.027156 + 12 N 3.456665 3.390869 4.584532 2.549735 1.149533 + 13 C 2.434881 3.719488 4.679012 4.038194 3.451468 + 14 H 3.067478 4.055967 5.072150 4.123792 3.303051 + 15 H 3.251568 4.603774 5.571597 4.889161 4.200713 + 16 C 2.372493 3.748001 4.368653 4.455017 4.292175 + 17 H 3.363451 4.605227 5.163035 5.251011 5.007541 + 18 H 2.689122 4.180768 4.669076 5.038375 4.999054 + 19 C 1.528428 2.507623 2.970192 3.367522 3.596453 + 20 H 2.184330 2.871045 2.871352 3.930770 4.443566 + 21 C 4.045415 4.219672 5.367924 3.546854 2.237985 + 22 C 4.988388 5.424908 6.603577 4.827009 3.472995 + 23 C 5.872408 6.396446 7.509754 5.893573 4.615265 + 24 C 5.972874 6.395494 7.386379 5.962609 4.853515 + 25 C 5.216062 5.413840 6.309137 4.984317 4.063627 + 26 C 4.186046 4.210756 5.184882 3.652986 2.691864 + 27 H 5.302875 5.790381 7.007743 5.168975 3.793364 + 28 H 6.729994 7.357653 8.489860 6.874036 5.564636 + 29 H 6.883845 7.355200 8.294099 6.978674 5.913871 + 30 H 5.687202 5.787508 6.524743 5.446257 4.737960 + 31 H 3.871835 3.574480 4.412425 3.014607 2.419434 + 32 H 2.149592 2.630038 3.182904 3.164807 3.250428 + 33 C 4.943627 5.509349 6.582847 5.180512 4.379259 + 34 H 5.591888 6.345731 7.385491 6.143367 5.356065 + 35 H 4.912471 5.303444 6.269725 5.008020 4.460425 + 36 H 5.626735 6.023079 7.145807 5.478406 4.516797 + 37 H 2.570023 3.031506 3.956229 3.111495 2.993416 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.100823 0.000000 + 8 C 2.666546 1.335716 0.000000 + 9 C 4.008243 2.376167 1.372618 0.000000 + 10 H 4.507908 2.626847 2.112483 1.084351 0.000000 + 11 O 4.629731 2.902561 2.422228 2.094469 2.455060 + 12 N 4.339246 2.614039 2.735257 2.842641 2.987025 + 13 C 3.009055 1.481011 2.469819 2.976710 2.661346 + 14 H 3.862023 2.125234 3.086463 3.337667 2.813161 + 15 H 3.580201 2.111326 2.581515 2.711335 2.212715 + 16 C 2.749065 2.355480 3.526844 4.337704 4.143587 + 17 H 3.794998 3.307296 4.490664 5.144456 4.765793 + 18 H 2.616411 2.774906 3.693645 4.547398 4.454001 + 19 C 2.169139 2.331352 3.602905 4.690953 4.749940 + 20 H 2.467522 3.302626 4.488300 5.662942 5.782347 + 21 C 5.022023 3.119415 3.565741 3.479376 3.160087 + 22 C 5.859184 3.791225 4.022734 3.482220 2.812979 + 23 C 6.768508 4.761778 5.190395 4.678470 3.843018 + 24 C 6.948444 5.137060 5.850415 5.619517 4.863513 + 25 C 6.262327 4.667552 5.546475 5.616885 5.073302 + 26 C 5.258323 3.667523 4.474016 4.673910 4.352120 + 27 H 6.048343 3.958386 3.831577 2.961323 2.285044 + 28 H 7.556197 5.520417 5.818492 5.111619 4.167275 + 29 H 7.839517 6.087896 6.840838 6.584003 5.757858 + 30 H 6.734805 5.374598 6.375067 6.579906 6.071220 + 31 H 4.961381 3.730966 4.617720 5.081157 4.958818 + 32 H 3.055307 2.688059 3.994620 4.939366 4.897593 + 33 C 5.060656 3.748385 2.513601 1.488144 2.211574 + 34 H 5.588269 4.367992 3.187998 2.141507 2.556392 + 35 H 4.889415 3.969379 2.641125 2.141309 3.099346 + 36 H 5.889942 4.389401 3.265660 2.123601 2.586474 + 37 H 2.533589 2.055967 1.085275 2.132037 3.078299 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.237462 0.000000 + 13 C 3.720020 3.318954 0.000000 + 14 H 3.583385 2.976888 1.093746 0.000000 + 15 H 3.973387 3.875441 1.087570 1.772353 0.000000 + 16 C 5.043229 4.476032 1.526139 2.167509 2.209696 + 17 H 5.762069 5.098621 2.182965 2.418487 2.734359 + 18 H 5.603156 5.215432 2.162244 3.052083 2.442025 + 19 C 4.901246 4.142794 2.346762 2.769250 3.315855 + 20 H 5.889572 5.120136 3.358224 3.811547 4.248615 + 21 C 2.284435 1.401720 3.182509 2.415473 3.732922 + 22 C 2.743984 2.436474 3.502569 2.684629 3.681093 + 23 C 4.128008 3.689801 4.097907 3.112339 4.237484 + 24 C 4.921530 4.166399 4.387560 3.298227 4.772737 + 25 C 4.678615 3.659782 4.145537 3.096286 4.819955 + 26 C 3.525104 2.391819 3.552042 2.658043 4.337324 + 27 H 2.459267 2.670259 3.821707 3.243977 3.752477 + 28 H 4.800336 4.569867 4.756783 3.861028 4.673419 + 29 H 5.984374 5.247963 5.193757 4.124217 5.512887 + 30 H 5.626536 4.526235 4.828726 3.837210 5.586641 + 31 H 3.828533 2.593789 3.885491 3.191700 4.819336 + 32 H 4.737032 3.767704 2.614265 2.584997 3.688046 + 33 C 2.761473 3.853187 4.441691 4.808318 4.053688 + 34 H 3.758571 4.797031 4.830115 5.272287 4.213611 + 35 H 3.111821 4.179496 4.934579 5.411369 4.674063 + 36 H 2.612315 3.817608 5.034206 5.187633 4.704303 + 37 H 2.858238 3.246556 3.396369 4.057408 3.575185 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.088002 0.000000 + 18 H 1.091635 1.774031 0.000000 + 19 C 1.519158 2.193564 2.164067 0.000000 + 20 H 2.221403 2.686392 2.541710 1.085789 0.000000 + 21 C 4.339062 4.678188 5.236030 4.248539 5.267981 + 22 C 4.833732 5.048121 5.650498 5.137389 6.200871 + 23 C 5.227661 5.150200 6.101850 5.689271 6.700544 + 24 C 5.184987 4.911819 6.175746 5.492002 6.390984 + 25 C 4.738489 4.545746 5.808005 4.681270 5.500510 + 26 C 4.288511 4.416493 5.322700 3.976849 4.862848 + 27 H 5.289814 5.626380 5.959518 5.684603 6.768296 + 28 H 5.917157 5.784220 6.701651 6.558040 7.573886 + 29 H 5.847436 5.399999 6.818305 6.249800 7.080054 + 30 H 5.131882 4.798908 6.219221 4.941133 5.596788 + 31 H 4.364304 4.577590 5.382307 3.675506 4.418561 + 32 H 2.137917 2.468065 3.053869 1.095260 1.769933 + 33 C 5.754077 6.587066 5.836484 6.072131 6.990535 + 34 H 6.097533 6.880339 6.042367 6.630362 7.528162 + 35 H 6.097958 7.031560 6.102243 6.219687 7.042589 + 36 H 6.446378 7.211350 6.662979 6.710556 7.679359 + 37 H 4.197832 5.237012 4.238150 3.996939 4.717211 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.392771 0.000000 + 23 C 2.394764 1.387468 0.000000 + 24 C 2.765925 2.410451 1.389362 0.000000 + 25 C 2.397489 2.790755 2.410458 1.393136 0.000000 + 26 C 1.395843 2.428133 2.784903 2.406784 1.383175 + 27 H 2.144407 1.081123 2.158054 3.397906 3.871610 + 28 H 3.376248 2.139006 1.082027 2.145910 3.391116 + 29 H 3.847617 3.388692 2.145174 1.081693 2.148607 + 30 H 3.379259 3.872533 3.391097 2.150377 1.081787 + 31 H 2.147044 3.402127 3.868330 3.397528 2.155258 + 32 H 3.665175 4.665394 5.115207 4.734169 3.765560 + 33 C 4.634589 4.500457 5.723946 6.810387 6.896135 + 34 H 5.416139 5.086452 6.172903 7.324767 7.554192 + 35 H 5.197094 5.298462 6.589083 7.587842 7.512881 + 36 H 4.536213 4.273767 5.504888 6.672282 6.838645 + 37 H 4.327905 4.932564 6.163130 6.784521 6.357195 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.401667 0.000000 + 28 H 3.866924 2.484104 0.000000 + 29 H 3.385348 4.291856 2.470870 0.000000 + 30 H 2.136523 4.953359 4.285112 2.476540 0.000000 + 31 H 1.083615 4.283738 4.950352 4.292002 2.481791 + 32 H 3.106813 5.373395 6.064705 5.485162 3.932625 + 33 C 5.929274 3.717514 6.005523 7.763562 7.896523 + 34 H 6.705416 4.240000 6.299098 8.204410 8.565975 + 35 H 6.419114 4.602440 6.965129 8.583850 8.465308 + 36 H 5.904439 3.367897 5.723619 7.618158 7.875248 + 37 H 5.173952 4.711883 6.824346 7.801466 7.133017 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.719772 0.000000 + 33 C 6.325574 6.359523 0.000000 + 34 H 7.178900 7.008950 1.091773 0.000000 + 35 H 6.651082 6.580384 1.089460 1.772366 0.000000 + 36 H 6.369147 6.842925 1.092801 1.759444 1.768129 + 37 H 5.135251 4.469008 2.747707 3.478741 2.419097 + 36 37 + 36 H 0.000000 + 37 H 3.533005 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.184274 -0.632675 0.475702 + 2 6 0 2.527684 -0.927398 -1.001596 + 3 8 0 3.525528 -1.621365 -1.159590 + 4 8 0 1.755981 -0.490790 -1.913478 + 5 1 0 0.496225 0.062183 -1.631321 + 6 1 0 3.077992 -0.268076 0.984530 + 7 7 0 1.073453 0.309326 0.735756 + 8 6 0 1.248195 1.617284 0.528758 + 9 6 0 0.226274 2.527171 0.637677 + 10 1 0 -0.674449 2.223856 1.159705 + 11 8 0 -0.380824 1.849306 -1.248783 + 12 7 0 -0.469537 0.619303 -1.351417 + 13 6 0 0.180472 -0.215191 1.794463 + 14 1 0 -0.753169 -0.581213 1.357859 + 15 1 0 -0.052784 0.577742 2.501327 + 16 6 0 0.984813 -1.369743 2.385349 + 17 1 0 0.349910 -2.099716 2.883128 + 18 1 0 1.719063 -0.992604 3.099708 + 19 6 0 1.667411 -1.908604 1.139744 + 20 1 0 2.457536 -2.634632 1.305638 + 21 6 0 -1.594997 -0.042313 -0.841100 + 22 6 0 -2.594770 0.648093 -0.160215 + 23 6 0 -3.659666 -0.064537 0.371971 + 24 6 0 -3.727856 -1.444366 0.224498 + 25 6 0 -2.725124 -2.122946 -0.464622 + 26 6 0 -1.653158 -1.428389 -0.995332 + 27 1 0 -2.534970 1.723701 -0.069007 + 28 1 0 -4.442348 0.462472 0.901550 + 29 1 0 -4.562003 -1.991841 0.642265 + 30 1 0 -2.780109 -3.196584 -0.585212 + 31 1 0 -0.859954 -1.938796 -1.528750 + 32 1 0 0.908586 -2.362718 0.493555 + 33 6 0 0.396341 3.974146 0.334506 + 34 1 0 0.311935 4.580980 1.238162 + 35 1 0 1.361543 4.172350 -0.130277 + 36 1 0 -0.387762 4.302872 -0.352034 + 37 1 0 2.172499 1.899218 0.034797 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4812967 0.3453360 0.2782900 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1541.1758176793 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1541.1730775219 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1541.1660036565 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 46090 LenP2D= 94431. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.25D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.998901 -0.023153 0.039960 0.008043 Ang= -5.37 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20108763. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 231. + Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1390 938. + Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 231. + Iteration 1 A^-1*A deviation from orthogonality is 4.42D-14 for 829 776. + Error on total polarization charges = 0.04348 + SCF Done: E(RM062X) = -879.401151055 A.U. after 14 cycles + NFock= 14 Conv=0.73D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.44 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 46090 LenP2D= 94431. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007141468 -0.005101969 -0.002133008 + 2 6 -0.001210504 0.003203827 0.002236769 + 3 8 0.001079907 0.000816048 -0.001826811 + 4 8 -0.003932761 0.001336680 0.002305970 + 5 1 -0.003473517 0.001524108 0.000827689 + 6 1 0.000857266 -0.000918393 -0.001722129 + 7 7 0.008923866 0.004546992 0.004332169 + 8 6 -0.002311274 -0.001180461 -0.003273041 + 9 6 0.001491944 0.001449950 0.002407843 + 10 1 0.000169357 0.000531670 -0.000761079 + 11 8 -0.001213651 0.006608618 -0.000555824 + 12 7 0.006890743 -0.010033266 0.000071739 + 13 6 -0.002189888 -0.000313589 -0.000485414 + 14 1 0.002274534 0.000275648 0.001480504 + 15 1 0.000394663 -0.000049993 0.000117733 + 16 6 -0.002989698 -0.000201873 0.000450013 + 17 1 -0.000599600 0.000546559 -0.000040922 + 18 1 0.000000503 -0.000593935 -0.000411306 + 19 6 0.002393725 -0.001744677 0.001018216 + 20 1 0.000787135 0.001092345 0.001340118 + 21 6 -0.001007629 -0.000870792 -0.002101481 + 22 6 -0.000736216 0.000402436 -0.001957413 + 23 6 -0.000002589 -0.000142662 -0.000023097 + 24 6 0.000140273 0.000207469 0.000106386 + 25 6 0.000237478 0.000037561 0.000220195 + 26 6 -0.000048973 0.000464232 -0.000519782 + 27 1 -0.000643878 -0.000458883 -0.000058741 + 28 1 0.000086891 -0.000122086 -0.000059115 + 29 1 0.000023406 0.000004123 -0.000141865 + 30 1 0.000025098 0.000113936 0.000046656 + 31 1 -0.000114463 0.000154806 0.000137723 + 32 1 0.001758662 -0.000554938 -0.000690511 + 33 6 0.000049370 -0.000709099 -0.000536294 + 34 1 0.000036833 -0.000136004 -0.000057038 + 35 1 -0.000030345 -0.000170258 0.000038730 + 36 1 -0.000090704 0.000024026 0.000225697 + 37 1 0.000115504 -0.000038154 -0.000009278 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010033266 RMS 0.002206278 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.029800204 RMS 0.003542126 + Search for a saddle point. + Step number 4 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 + ITU= 0 0 0 0 + Eigenvalues --- -0.16657 -0.00236 0.00194 0.00331 0.00660 + Eigenvalues --- 0.00942 0.01141 0.01684 0.01779 0.01827 + Eigenvalues --- 0.01879 0.01897 0.02146 0.02165 0.02282 + Eigenvalues --- 0.02333 0.02386 0.02462 0.02678 0.02692 + Eigenvalues --- 0.02874 0.02911 0.03161 0.03346 0.03913 + Eigenvalues --- 0.04017 0.04234 0.04429 0.04661 0.04865 + Eigenvalues --- 0.04981 0.05406 0.05510 0.05564 0.05763 + Eigenvalues --- 0.05861 0.06141 0.07012 0.07244 0.07995 + Eigenvalues --- 0.09035 0.09367 0.10026 0.10461 0.10638 + Eigenvalues --- 0.10971 0.11322 0.11947 0.12062 0.12331 + Eigenvalues --- 0.13112 0.14037 0.14291 0.14597 0.15247 + Eigenvalues --- 0.16272 0.17725 0.17872 0.18861 0.18913 + Eigenvalues --- 0.19112 0.19718 0.21060 0.21297 0.22389 + Eigenvalues --- 0.23794 0.24330 0.26930 0.26973 0.27571 + Eigenvalues --- 0.28065 0.28909 0.29855 0.31100 0.32021 + Eigenvalues --- 0.32713 0.32847 0.32933 0.33153 0.33190 + Eigenvalues --- 0.33485 0.33821 0.34121 0.34219 0.34414 + Eigenvalues --- 0.34816 0.35422 0.35564 0.35598 0.35704 + Eigenvalues --- 0.35738 0.35816 0.36702 0.41068 0.41690 + Eigenvalues --- 0.44101 0.45365 0.46705 0.50669 0.51747 + Eigenvalues --- 0.54281 0.61939 0.79021 1.03209 2.49620 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D24 + 1 -0.45391 -0.29727 -0.28816 0.25866 0.23243 + D26 D39 A2 A14 R8 + 1 0.20488 0.18047 0.14259 0.13525 0.13089 + RFO step: Lambda0=6.372496281D-04 Lambda=-7.76259430D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.24037693 RMS(Int)= 0.01112032 + Iteration 2 RMS(Cart)= 0.03002351 RMS(Int)= 0.00083926 + Iteration 3 RMS(Cart)= 0.00036141 RMS(Int)= 0.00082217 + Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00082217 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91974 0.00007 0.00000 -0.03557 -0.03557 2.88417 + R2 2.06194 -0.00019 0.00000 0.00017 0.00017 2.06211 + R3 2.79585 -0.00211 0.00000 -0.00963 -0.00871 2.78714 + R4 2.88831 0.00092 0.00000 -0.00357 -0.00420 2.88411 + R5 2.31616 0.00074 0.00000 0.00457 0.00457 2.32073 + R6 2.40351 0.00341 0.00000 -0.00753 -0.00752 2.39598 + R7 2.65396 -0.00205 0.00000 -0.05002 -0.05002 2.60394 + R8 2.17230 -0.00642 0.00000 -0.05752 -0.05752 2.11479 + R9 2.52414 0.00011 0.00000 -0.01754 -0.01754 2.50660 + R10 2.79871 0.00129 0.00000 -0.00181 -0.00079 2.79792 + R11 2.59387 -0.00034 0.00000 0.01840 0.01840 2.61227 + R12 2.05087 0.00009 0.00000 0.00030 0.00030 2.05118 + R13 2.04913 -0.00070 0.00000 -0.00281 -0.00281 2.04632 + R14 2.81218 -0.00088 0.00000 -0.00264 -0.00264 2.80955 + R15 2.33846 0.00646 0.00000 0.02825 0.02825 2.36671 + R16 2.64887 -0.00043 0.00000 -0.01221 -0.01221 2.63666 + R17 2.06688 -0.00255 0.00000 -0.00450 -0.00450 2.06238 + R18 2.05521 -0.00002 0.00000 0.00081 0.00081 2.05602 + R19 2.88399 -0.00065 0.00000 0.00240 0.00198 2.88597 + R20 2.05603 -0.00005 0.00000 -0.00185 -0.00185 2.05417 + R21 2.06289 -0.00045 0.00000 -0.00078 -0.00078 2.06211 + R22 2.87079 0.00132 0.00000 0.01073 0.00989 2.88069 + R23 2.05184 -0.00002 0.00000 -0.00155 -0.00155 2.05029 + R24 2.06974 -0.00075 0.00000 0.00076 0.00076 2.07050 + R25 2.63196 -0.00021 0.00000 0.00063 0.00067 2.63262 + R26 2.63776 -0.00066 0.00000 0.00115 0.00119 2.63895 + R27 2.62193 -0.00005 0.00000 -0.00174 -0.00173 2.62020 + R28 2.04303 -0.00050 0.00000 -0.00176 -0.00176 2.04127 + R29 2.62551 -0.00033 0.00000 0.00025 0.00021 2.62573 + R30 2.04473 -0.00016 0.00000 -0.00063 -0.00063 2.04411 + R31 2.63265 -0.00029 0.00000 -0.00216 -0.00220 2.63045 + R32 2.04410 -0.00009 0.00000 -0.00040 -0.00040 2.04370 + R33 2.61382 -0.00032 0.00000 -0.00093 -0.00093 2.61289 + R34 2.04428 -0.00012 0.00000 -0.00038 -0.00038 2.04391 + R35 2.04774 -0.00023 0.00000 -0.00081 -0.00081 2.04692 + R36 2.06315 -0.00012 0.00000 -0.00063 -0.00063 2.06252 + R37 2.05878 -0.00008 0.00000 -0.00044 -0.00044 2.05834 + R38 2.06509 -0.00005 0.00000 -0.00021 -0.00021 2.06489 + A1 1.90453 -0.00277 0.00000 -0.00227 -0.00229 1.90223 + A2 2.04473 0.00249 0.00000 -0.02523 -0.02570 2.01904 + A3 1.90851 0.00158 0.00000 0.04046 0.04013 1.94864 + A4 1.89679 -0.00249 0.00000 0.00357 0.00336 1.90015 + A5 1.93192 0.00005 0.00000 -0.00743 -0.00776 1.92416 + A6 1.77343 0.00142 0.00000 -0.00919 -0.00801 1.76542 + A7 1.99567 -0.00728 0.00000 0.01936 0.01931 2.01498 + A8 2.07736 0.01868 0.00000 -0.01397 -0.01402 2.06334 + A9 2.20919 -0.01126 0.00000 -0.00463 -0.00468 2.20451 + A10 2.13574 0.02980 0.00000 0.13979 0.13979 2.27553 + A11 2.09210 -0.00275 0.00000 0.03391 0.02684 2.11893 + A12 1.93142 0.00045 0.00000 0.00870 0.00532 1.93674 + A13 2.13704 0.00241 0.00000 0.04630 0.03984 2.17688 + A14 2.14054 0.00347 0.00000 0.02344 0.02319 2.16373 + A15 2.02232 -0.00183 0.00000 -0.00604 -0.00629 2.01603 + A16 2.09207 -0.00136 0.00000 -0.00842 -0.00868 2.08339 + A17 2.06146 0.00091 0.00000 0.00393 0.00291 2.06437 + A18 2.14516 -0.00089 0.00000 -0.01846 -0.01942 2.12573 + A19 2.05442 0.00002 0.00000 -0.00123 -0.00219 2.05222 + A20 2.02828 0.00253 0.00000 -0.02920 -0.02973 1.99855 + A21 2.13465 -0.00103 0.00000 0.01958 0.01907 2.15372 + A22 2.09039 -0.00100 0.00000 0.02242 0.02189 2.11228 + A23 1.92608 0.00048 0.00000 -0.00338 -0.00359 1.92249 + A24 1.91317 0.00035 0.00000 0.00409 0.00335 1.91651 + A25 1.79971 -0.00043 0.00000 -0.01301 -0.01149 1.78822 + A26 1.89690 0.00011 0.00000 0.00309 0.00330 1.90020 + A27 1.92973 0.00004 0.00000 0.00400 0.00347 1.93320 + A28 1.99650 -0.00052 0.00000 0.00432 0.00403 2.00052 + A29 1.95752 0.00012 0.00000 0.01160 0.01182 1.96934 + A30 1.92463 -0.00109 0.00000 -0.01443 -0.01465 1.90998 + A31 1.75962 0.00136 0.00000 -0.00016 -0.00077 1.75885 + A32 1.90170 0.00033 0.00000 0.00394 0.00402 1.90573 + A33 1.98161 0.00038 0.00000 0.01709 0.01690 1.99850 + A34 1.93572 -0.00113 0.00000 -0.01958 -0.01932 1.91641 + A35 1.78448 -0.00067 0.00000 -0.01876 -0.01954 1.76495 + A36 1.95897 0.00119 0.00000 0.01925 0.01972 1.97868 + A37 1.90084 -0.00113 0.00000 -0.02122 -0.02166 1.87918 + A38 2.02515 -0.00046 0.00000 0.02069 0.02073 2.04588 + A39 1.89601 0.00104 0.00000 -0.01357 -0.01380 1.88222 + A40 1.89343 -0.00005 0.00000 0.00901 0.00912 1.90256 + A41 2.11807 0.00135 0.00000 0.01358 0.01319 2.13126 + A42 2.05097 -0.00141 0.00000 -0.00880 -0.00919 2.04178 + A43 2.11337 0.00008 0.00000 -0.00304 -0.00324 2.11014 + A44 2.07585 -0.00020 0.00000 -0.00006 0.00001 2.07586 + A45 2.08830 0.00057 0.00000 0.00497 0.00491 2.09321 + A46 2.11893 -0.00037 0.00000 -0.00505 -0.00511 2.11382 + A47 2.10256 0.00008 0.00000 0.00225 0.00225 2.10481 + A48 2.08604 0.00001 0.00000 -0.00080 -0.00081 2.08523 + A49 2.09458 -0.00009 0.00000 -0.00147 -0.00148 2.09310 + A50 2.09546 -0.00004 0.00000 -0.00140 -0.00143 2.09403 + A51 2.09383 0.00008 0.00000 0.00136 0.00137 2.09519 + A52 2.09389 -0.00004 0.00000 0.00001 0.00002 2.09391 + A53 2.09789 -0.00006 0.00000 -0.00043 -0.00043 2.09746 + A54 2.09668 0.00003 0.00000 0.00041 0.00041 2.09709 + A55 2.08861 0.00003 0.00000 0.00003 0.00002 2.08863 + A56 2.08120 0.00014 0.00000 0.00268 0.00276 2.08396 + A57 2.08474 -0.00013 0.00000 -0.00207 -0.00211 2.08264 + A58 2.11724 -0.00002 0.00000 -0.00062 -0.00066 2.11658 + A59 1.94227 -0.00011 0.00000 -0.00205 -0.00205 1.94023 + A60 1.94449 -0.00018 0.00000 -0.00121 -0.00121 1.94328 + A61 1.91609 0.00003 0.00000 0.00149 0.00149 1.91759 + A62 1.89703 0.00011 0.00000 0.00088 0.00088 1.89791 + A63 1.87268 -0.00001 0.00000 -0.00035 -0.00035 1.87233 + A64 1.88908 0.00018 0.00000 0.00135 0.00135 1.89043 + A65 3.07775 0.01842 0.00000 -0.02498 -0.02502 3.05273 + A66 3.04526 0.00651 0.00000 -0.02865 -0.02865 3.01660 + D1 0.87384 -0.00283 0.00000 -0.13536 -0.13539 0.73845 + D2 -2.31177 -0.00007 0.00000 -0.11810 -0.11807 -2.42983 + D3 3.03754 -0.00667 0.00000 -0.15172 -0.15187 2.88567 + D4 -0.14807 -0.00391 0.00000 -0.13446 -0.13454 -0.28262 + D5 -1.24158 -0.00214 0.00000 -0.14985 -0.14977 -1.39134 + D6 1.85600 0.00062 0.00000 -0.13258 -0.13244 1.72356 + D7 -1.28470 0.00385 0.00000 0.26085 0.26024 -1.02445 + D8 2.35657 0.00283 0.00000 0.08155 0.08218 2.43875 + D9 0.88291 -0.00014 0.00000 0.24170 0.24095 1.12386 + D10 -1.75901 -0.00115 0.00000 0.06239 0.06289 -1.69612 + D11 2.92071 -0.00040 0.00000 0.23031 0.22968 -3.13279 + D12 0.27880 -0.00141 0.00000 0.05100 0.05161 0.33041 + D13 -2.84294 -0.00196 0.00000 -0.03055 -0.03084 -2.87378 + D14 1.25815 -0.00162 0.00000 -0.05405 -0.05408 1.20407 + D15 -0.83877 -0.00156 0.00000 -0.06328 -0.06319 -0.90195 + D16 1.34152 0.00043 0.00000 -0.04905 -0.04924 1.29228 + D17 -0.84057 0.00077 0.00000 -0.07255 -0.07248 -0.91305 + D18 -2.93749 0.00083 0.00000 -0.08178 -0.08158 -3.01907 + D19 -0.67054 0.00253 0.00000 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0.00000 0.03267 0.03236 3.13525 + D73 -0.04022 0.00041 0.00000 0.02937 0.02911 -0.01111 + D74 0.00308 -0.00056 0.00000 -0.01439 -0.01433 -0.01126 + D75 -3.14004 -0.00033 0.00000 -0.01769 -0.01758 3.12556 + D76 -0.00263 -0.00010 0.00000 -0.00479 -0.00484 -0.00747 + D77 -3.14008 -0.00006 0.00000 0.00162 0.00162 -3.13846 + D78 3.12322 -0.00018 0.00000 -0.01499 -0.01507 3.10815 + D79 -0.01424 -0.00014 0.00000 -0.00858 -0.00861 -0.02285 + D80 -0.00309 -0.00015 0.00000 -0.00194 -0.00191 -0.00500 + D81 -3.14108 0.00003 0.00000 0.00526 0.00529 -3.13579 + D82 3.13435 -0.00018 0.00000 -0.00838 -0.00840 3.12595 + D83 -0.00364 -0.00001 0.00000 -0.00119 -0.00120 -0.00485 + D84 0.00890 0.00004 0.00000 0.00059 0.00062 0.00952 + D85 -3.13522 0.00014 0.00000 0.00582 0.00580 -3.12942 + D86 -3.13629 -0.00013 0.00000 -0.00661 -0.00657 3.14033 + D87 0.00278 -0.00003 0.00000 -0.00137 -0.00139 0.00138 + D88 -0.00883 0.00031 0.00000 0.00742 0.00737 -0.00146 + D89 3.13432 0.00007 0.00000 0.01079 0.01069 -3.13818 + D90 3.13528 0.00021 0.00000 0.00221 0.00222 3.13750 + D91 -0.00476 -0.00003 0.00000 0.00558 0.00553 0.00077 + Item Value Threshold Converged? + Maximum Force 0.029800 0.000450 NO + RMS Force 0.003542 0.000300 NO + Maximum Displacement 0.932562 0.001800 NO + RMS Displacement 0.243496 0.001200 NO + Predicted change in Energy=-6.095409D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.362919 -0.638294 0.279615 + 2 6 0 2.408791 -0.872724 -1.227811 + 3 8 0 3.383099 -1.499719 -1.634969 + 4 8 0 1.446582 -0.440546 -1.931335 + 5 1 0 0.211164 0.040073 -1.555198 + 6 1 0 3.360477 -0.364340 0.626884 + 7 7 0 1.401215 0.381226 0.738963 + 8 6 0 1.467151 1.635498 0.312490 + 9 6 0 0.497652 2.588516 0.562951 + 10 1 0 -0.215965 2.398569 1.354951 + 11 8 0 -0.594163 1.816722 -1.132466 + 12 7 0 -0.708112 0.571430 -1.201687 + 13 6 0 0.721766 -0.052760 1.980801 + 14 1 0 -0.311971 -0.329586 1.766709 + 15 1 0 0.725946 0.758224 2.706081 + 16 6 0 1.536377 -1.277612 2.391228 + 17 1 0 0.990849 -1.944216 3.054293 + 18 1 0 2.454869 -0.954379 2.883833 + 19 6 0 1.864097 -1.872299 1.026413 + 20 1 0 2.562647 -2.702091 1.001406 + 21 6 0 -1.805215 -0.082629 -0.640156 + 22 6 0 -2.872704 0.612433 -0.076107 + 23 6 0 -3.923822 -0.104449 0.475033 + 24 6 0 -3.918228 -1.493804 0.457768 + 25 6 0 -2.853506 -2.177921 -0.121837 + 26 6 0 -1.794656 -1.478716 -0.671164 + 27 1 0 -2.882733 1.692421 -0.094689 + 28 1 0 -4.758495 0.426432 0.912697 + 29 1 0 -4.745283 -2.043984 0.885417 + 30 1 0 -2.851601 -3.259218 -0.146883 + 31 1 0 -0.958630 -1.992885 -1.129397 + 32 1 0 0.922423 -2.184412 0.561319 + 33 6 0 0.629734 3.987078 0.076125 + 34 1 0 0.773061 4.681359 0.905986 + 35 1 0 1.466145 4.089222 -0.614091 + 36 1 0 -0.283220 4.287060 -0.443972 + 37 1 0 2.232272 1.836976 -0.430588 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.526236 0.000000 + 3 O 2.334192 1.228078 0.000000 + 4 O 2.401474 1.267899 2.227055 0.000000 + 5 H 2.908053 2.402071 3.526825 1.377945 0.000000 + 6 H 1.091223 2.145706 2.530923 3.195823 3.852688 + 7 N 1.474888 2.540827 3.619581 2.794254 2.606872 + 8 C 2.444097 3.090371 4.158490 3.056981 2.758830 + 9 C 3.737888 4.340446 5.465375 4.036973 3.326138 + 10 H 4.126685 4.925583 6.090117 4.650195 3.770134 + 11 O 4.094559 4.032362 5.202874 3.146123 1.995930 + 12 N 3.617861 3.435309 4.606017 2.489817 1.119097 + 13 C 2.435214 3.716663 4.717009 3.997567 3.573880 + 14 H 3.076002 4.082241 5.156953 4.096382 3.383103 + 15 H 3.243097 4.579025 5.568077 4.843758 4.351924 + 16 C 2.356016 3.744661 4.435085 4.403782 4.366551 + 17 H 3.359590 4.636277 5.282955 5.227351 5.078653 + 18 H 2.624941 4.112713 4.645275 4.946363 5.072292 + 19 C 1.526204 2.525345 3.086930 3.312477 3.613042 + 20 H 2.195479 2.887847 3.011530 3.867965 4.425513 + 21 C 4.304426 4.327520 5.469588 3.517020 2.217688 + 22 C 5.394683 5.605917 6.784269 4.817351 3.467787 + 23 C 6.312392 6.602417 7.732397 5.894472 4.608777 + 24 C 6.341644 6.577088 7.595325 5.966436 4.843211 + 25 C 5.453687 5.533397 6.453275 4.978304 4.045519 + 26 C 4.346921 4.283229 5.266736 3.629250 2.666749 + 27 H 5.752321 5.988669 7.198809 5.163892 3.799412 + 28 H 7.228346 7.592073 8.745639 6.880636 5.562130 + 29 H 7.271142 7.551050 8.527553 6.988870 5.904766 + 30 H 5.851698 5.876689 6.646933 5.440915 4.716906 + 31 H 3.853949 3.550206 4.398797 2.972861 2.383830 + 32 H 2.131870 2.670356 3.368592 3.086929 3.151804 + 33 C 4.943623 5.336944 6.372896 4.929603 4.291301 + 34 H 5.587370 6.170620 7.174571 5.893889 5.283435 + 35 H 4.894111 5.087843 5.996096 4.717448 4.342381 + 36 H 5.637796 5.872367 6.953213 5.249259 4.417706 + 37 H 2.578453 2.830053 3.729406 2.838425 2.928905 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.099318 0.000000 + 8 C 2.771801 1.326433 0.000000 + 9 C 4.113298 2.391556 1.382354 0.000000 + 10 H 4.577629 2.657892 2.121764 1.082863 0.000000 + 11 O 4.846806 3.089407 2.523837 2.159205 2.582407 + 12 N 4.557714 2.872553 2.856001 2.938784 3.180730 + 13 C 2.982109 1.480593 2.487785 3.006138 2.698155 + 14 H 3.845424 2.120500 3.023505 3.258811 2.760723 + 15 H 3.538922 2.113686 2.654858 2.827560 2.324539 + 16 C 2.697095 2.345206 3.579407 4.400965 4.202247 + 17 H 3.742120 3.307088 4.534170 5.195738 4.817047 + 18 H 2.502417 2.737607 3.780853 4.665758 4.551164 + 19 C 2.161647 2.318461 3.601652 4.688374 4.761818 + 20 H 2.498375 3.305244 4.526521 5.696224 5.819142 + 21 C 5.326267 3.521125 3.816788 3.726349 3.558442 + 22 C 6.348293 4.357084 4.475713 3.958863 3.506632 + 23 C 7.290515 5.353649 5.667135 5.177762 4.559337 + 24 C 7.367757 5.647237 6.230244 6.014682 5.446307 + 25 C 6.516382 5.039132 5.779176 5.866695 5.484686 + 26 C 5.431589 3.957453 4.615765 4.829088 4.650886 + 27 H 6.612760 4.557018 4.369270 3.558437 3.116368 + 28 H 8.162397 6.162326 6.370303 5.694209 4.971870 + 29 H 8.281992 6.609276 7.243008 7.003742 6.361718 + 30 H 6.897025 5.667804 6.543767 6.776235 6.419707 + 31 H 4.938762 3.833542 4.596587 5.096473 5.099844 + 32 H 3.043201 2.615970 3.866569 4.791793 4.788475 + 33 C 5.166733 3.746560 2.507402 1.486748 2.207705 + 34 H 5.677297 4.348980 3.179822 2.138578 2.528018 + 35 H 4.996272 3.947684 2.622845 2.139048 3.092722 + 36 H 6.004896 4.414997 3.266009 2.123371 2.609032 + 37 H 2.690146 2.043946 1.085436 2.135613 3.081786 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.252409 0.000000 + 13 C 3.862520 3.544347 0.000000 + 14 H 3.618217 3.127321 1.091366 0.000000 + 15 H 4.194944 4.166782 1.088000 1.772858 0.000000 + 16 C 5.150779 4.622308 1.527188 2.169139 2.213720 + 17 H 5.846869 5.227648 2.191437 2.441770 2.737628 + 18 H 5.753804 5.387394 2.152216 3.048563 2.440036 + 19 C 4.930789 4.189571 2.350851 2.768262 3.322097 + 20 H 5.910883 5.125175 3.371500 3.804983 4.272372 + 21 C 2.305765 1.395258 3.640870 2.843196 4.279149 + 22 C 2.785311 2.440097 4.194468 3.292525 4.551056 + 23 C 4.166723 3.689037 4.883799 3.842470 5.228970 + 24 C 4.953569 4.162191 5.091736 4.009217 5.629822 + 25 C 4.699274 3.650715 4.660467 3.666380 5.424992 + 26 C 3.537499 2.380154 3.924111 3.076049 4.771071 + 27 H 2.515946 2.685338 4.510623 3.763261 4.662575 + 28 H 4.843270 4.571351 5.603903 4.590477 5.779742 + 29 H 6.017367 5.243581 5.920596 4.834262 6.411048 + 30 H 5.642036 4.514535 5.251415 4.323690 6.089178 + 31 H 3.827004 2.577537 4.032511 3.401788 5.011716 + 32 H 4.601958 3.655338 2.568878 2.533194 3.646603 + 33 C 2.769307 3.884493 4.467275 4.730589 4.165504 + 34 H 3.772364 4.850534 4.854868 5.198819 4.316660 + 35 H 3.110923 4.177024 4.944045 5.325014 4.760986 + 36 H 2.583269 3.815831 5.071839 5.118726 4.836728 + 37 H 2.912350 3.292728 3.415777 3.999410 3.642996 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087022 0.000000 + 18 H 1.091223 1.775441 0.000000 + 19 C 1.524393 2.209079 2.154437 0.000000 + 20 H 2.239191 2.694303 2.570923 1.084966 0.000000 + 21 C 4.667281 4.993239 5.597032 4.409560 5.351124 + 22 C 5.394442 5.591323 6.292788 5.461385 6.456790 + 23 C 5.904395 5.847333 6.871128 6.076950 7.007074 + 24 C 5.791176 5.571700 6.840551 5.822534 6.614926 + 25 C 5.137813 4.992141 6.221732 4.864941 5.556180 + 26 C 4.529290 4.674907 5.565195 4.052548 4.824959 + 27 H 5.876173 6.176232 6.660866 6.041233 7.082748 + 28 H 6.686945 6.577337 7.604252 7.011122 7.962076 + 29 H 6.504925 6.133285 7.551364 6.613113 7.338420 + 30 H 5.442713 5.171187 6.531168 5.053511 5.562647 + 31 H 4.373954 4.615853 5.369962 3.553849 4.176444 + 32 H 2.132556 2.505453 3.042277 1.095663 1.775389 + 33 C 5.822256 6.646814 5.969283 6.062920 7.024050 + 34 H 6.188532 6.968565 6.204990 6.644946 7.597832 + 35 H 6.151405 7.077099 6.216990 6.195915 7.066405 + 36 H 6.504987 7.258781 6.785580 6.686606 7.683508 + 37 H 4.259997 5.289891 4.338963 4.002141 4.771046 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393124 0.000000 + 23 C 2.394288 1.386551 0.000000 + 24 C 2.767974 2.411303 1.389474 0.000000 + 25 C 2.399545 2.790795 2.408550 1.391974 0.000000 + 26 C 1.396471 2.426764 2.781317 2.405051 1.382682 + 27 H 2.146946 1.080194 2.153414 3.395511 3.870547 + 28 H 3.375257 2.137414 1.081695 2.144835 3.388495 + 29 H 3.849453 3.389341 2.145929 1.081481 2.147399 + 30 H 3.380675 3.872355 3.389543 2.149414 1.081589 + 31 H 2.145960 3.400116 3.864292 3.395202 2.154059 + 32 H 3.647059 4.757272 5.274445 4.890763 3.837236 + 33 C 4.796306 4.866053 6.134704 7.132299 7.083739 + 34 H 5.633262 5.550880 6.719404 7.767995 7.826757 + 35 H 5.301586 5.585974 6.915549 7.830105 7.627502 + 36 H 4.631321 4.510392 5.777880 6.888020 6.964633 + 37 H 4.475501 5.261743 6.518188 7.050669 6.486899 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.401814 0.000000 + 28 H 3.862971 2.477103 0.000000 + 29 H 3.383588 4.288406 2.470602 0.000000 + 30 H 2.135928 4.952012 4.282869 2.475574 0.000000 + 31 H 1.083185 4.284189 4.945930 4.289619 2.480378 + 32 H 3.065866 5.471689 6.262013 5.678701 3.987482 + 33 C 6.025862 4.199054 6.512378 8.119080 8.042278 + 34 H 6.857631 4.827000 6.978722 8.699585 8.792012 + 35 H 6.452753 4.992712 7.381955 8.857008 8.535853 + 36 H 5.964916 3.689393 6.064082 7.858715 7.976914 + 37 H 5.221862 5.128060 7.257057 8.091971 7.203989 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.536446 0.000000 + 33 C 6.303661 6.197448 0.000000 + 34 H 7.189372 6.876039 1.091438 0.000000 + 35 H 6.567885 6.405912 1.089227 1.772463 0.000000 + 36 H 6.353243 6.659139 1.092692 1.758860 1.768716 + 37 H 5.033689 4.344094 2.729070 3.465002 2.386050 + 36 37 + 36 H 0.000000 + 37 H 3.511522 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.268321 -0.863713 0.298660 + 2 6 0 2.332016 -1.039581 -1.216071 + 3 8 0 3.260461 -1.729456 -1.628669 + 4 8 0 1.427043 -0.499444 -1.920943 + 5 1 0 0.227040 0.067999 -1.551167 + 6 1 0 3.276293 -0.689296 0.678578 + 7 7 0 1.383877 0.213770 0.780412 + 8 6 0 1.564824 1.474330 0.409371 + 9 6 0 0.672272 2.494771 0.679469 + 10 1 0 -0.074213 2.333623 1.447183 + 11 8 0 -0.437545 1.887574 -1.070327 + 12 7 0 -0.653224 0.660198 -1.195058 + 13 6 0 0.639864 -0.211550 1.987766 + 14 1 0 -0.407707 -0.391198 1.739976 + 15 1 0 0.693616 0.565970 2.746923 + 16 6 0 1.338974 -1.516477 2.362885 + 17 1 0 0.723388 -2.161118 2.985064 + 18 1 0 2.268672 -1.292245 2.888385 + 19 6 0 1.649841 -2.080611 0.981259 + 20 1 0 2.277137 -2.964685 0.935818 + 21 6 0 -1.814715 0.078731 -0.685568 + 22 6 0 -2.834217 0.837847 -0.115346 + 23 6 0 -3.954880 0.190376 0.382068 + 24 6 0 -4.064784 -1.192634 0.305643 + 25 6 0 -3.046736 -1.939986 -0.279709 + 26 6 0 -1.919891 -1.310841 -0.775901 + 27 1 0 -2.753648 1.914686 -0.088027 + 28 1 0 -4.753000 0.771534 0.824024 + 29 1 0 -4.945251 -1.688015 0.691618 + 30 1 0 -3.134421 -3.015665 -0.350836 + 31 1 0 -1.118517 -1.874637 -1.237661 + 32 1 0 0.697292 -2.292935 0.483217 + 33 6 0 0.932655 3.895862 0.255718 + 34 1 0 1.112683 4.541190 1.117332 + 35 1 0 1.791607 3.955085 -0.411447 + 36 1 0 0.061151 4.292756 -0.270526 + 37 1 0 2.362361 1.640620 -0.307883 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4800247 0.3152595 0.2600134 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1515.6940360117 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1515.6913245185 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1515.6837600996 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45661 LenP2D= 92910. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.78D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.998189 -0.008985 -0.043866 0.040159 Ang= -6.90 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20988075. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 2641. + Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 2605 2088. + Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 2641. + Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1622 276. + Error on total polarization charges = 0.04367 + SCF Done: E(RM062X) = -879.397983048 A.U. after 15 cycles + NFock= 15 Conv=0.39D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.75 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45661 LenP2D= 92910. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.004576037 0.000453927 0.005367025 + 2 6 0.002550368 0.000552615 -0.004743419 + 3 8 -0.000596863 0.000111676 0.000474670 + 4 8 0.001882463 -0.003071847 -0.006545058 + 5 1 0.000457696 -0.001784584 0.002040813 + 6 1 0.001188852 -0.000638933 -0.001707013 + 7 7 0.003650292 -0.000095823 0.002086467 + 8 6 -0.008632342 0.002222849 -0.003108540 + 9 6 0.006263006 -0.001868610 0.002446317 + 10 1 -0.003332066 -0.001505726 -0.001924261 + 11 8 0.000625848 -0.011068374 0.003840745 + 12 7 0.001411510 0.015564382 0.002702213 + 13 6 0.000530335 0.001259982 -0.003512921 + 14 1 -0.002182022 0.000068817 -0.000742699 + 15 1 0.000550535 0.000256110 0.000078738 + 16 6 -0.000766678 0.000008769 -0.000637437 + 17 1 -0.001256456 0.000227148 -0.000513303 + 18 1 -0.000287135 -0.001198807 0.001306836 + 19 6 -0.002963588 0.001052526 0.000272619 + 20 1 0.002164225 0.001302888 0.002257522 + 21 6 0.001036034 -0.000777387 0.001631503 + 22 6 -0.000469278 0.000632805 0.000867857 + 23 6 0.000157793 0.000779388 -0.000192545 + 24 6 0.000371312 -0.000232290 -0.000334746 + 25 6 -0.000093405 -0.000381649 -0.000140126 + 26 6 0.000805331 -0.000671202 0.000410311 + 27 1 0.000891999 0.000598016 0.000558324 + 28 1 0.000010698 0.000098679 0.000032565 + 29 1 -0.000043279 0.000021449 0.000100428 + 30 1 0.000050969 -0.000001883 0.000099723 + 31 1 -0.000085169 -0.000108625 -0.000046173 + 32 1 0.002011514 -0.002810612 -0.000918772 + 33 6 -0.001198031 -0.000245845 -0.001053245 + 34 1 0.000291382 0.000418667 -0.000026734 + 35 1 -0.000112712 0.000108879 -0.000251037 + 36 1 -0.000036603 0.000603636 -0.000119650 + 37 1 -0.000270497 0.000118990 -0.000057000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.015564382 RMS 0.002656066 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.063701660 RMS 0.007052781 + Search for a saddle point. + Step number 5 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 4 5 + ITU= 0 0 0 0 0 + Eigenvalues --- -0.17421 -0.00161 0.00196 0.00457 0.00687 + Eigenvalues --- 0.00981 0.00992 0.01684 0.01779 0.01828 + Eigenvalues --- 0.01884 0.01994 0.02165 0.02172 0.02296 + Eigenvalues --- 0.02341 0.02388 0.02462 0.02685 0.02762 + Eigenvalues --- 0.02874 0.02912 0.03163 0.03348 0.03914 + Eigenvalues --- 0.04016 0.04256 0.04444 0.04658 0.04872 + Eigenvalues --- 0.04989 0.05432 0.05521 0.05568 0.05814 + Eigenvalues --- 0.05924 0.06139 0.07011 0.07244 0.07998 + Eigenvalues --- 0.09037 0.09384 0.10138 0.10462 0.10662 + Eigenvalues --- 0.10983 0.11323 0.11949 0.12062 0.12331 + Eigenvalues --- 0.13172 0.14056 0.14301 0.14609 0.15422 + Eigenvalues --- 0.16714 0.17818 0.18071 0.18866 0.18957 + Eigenvalues --- 0.19247 0.19965 0.21101 0.21341 0.22386 + Eigenvalues --- 0.23833 0.24353 0.26882 0.27038 0.27564 + Eigenvalues --- 0.28089 0.28950 0.29869 0.31104 0.32053 + Eigenvalues --- 0.32712 0.32847 0.32932 0.33156 0.33191 + Eigenvalues --- 0.33486 0.33819 0.34121 0.34220 0.34413 + Eigenvalues --- 0.34853 0.35423 0.35565 0.35605 0.35705 + Eigenvalues --- 0.35739 0.35829 0.36703 0.41070 0.41759 + Eigenvalues --- 0.44143 0.45369 0.46714 0.50671 0.51759 + Eigenvalues --- 0.54286 0.62096 0.79025 1.04606 2.51688 + Eigenvectors required to have negative eigenvalues: + R15 R11 R7 R9 D24 + 1 -0.44969 -0.28507 -0.28092 0.25821 0.22434 + D26 D39 A2 D7 R8 + 1 0.21238 0.18037 0.14178 -0.14083 0.13181 + RFO step: Lambda0=3.335445736D-03 Lambda=-1.06388964D-02. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.16416240 RMS(Int)= 0.00687155 + Iteration 2 RMS(Cart)= 0.02963968 RMS(Int)= 0.00083856 + Iteration 3 RMS(Cart)= 0.00022929 RMS(Int)= 0.00083569 + Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00083569 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.88417 -0.00037 0.00000 0.05959 0.05959 2.94376 + R2 2.06211 0.00038 0.00000 -0.00071 -0.00071 2.06141 + R3 2.78714 0.00036 0.00000 -0.01356 -0.01335 2.77378 + R4 2.88411 0.00041 0.00000 0.02590 0.02531 2.90941 + R5 2.32073 -0.00069 0.00000 -0.00558 -0.00558 2.31515 + R6 2.39598 -0.00808 0.00000 0.00946 0.00947 2.40545 + R7 2.60394 -0.00060 0.00000 0.00878 0.00879 2.61272 + R8 2.11479 0.00133 0.00000 0.04019 0.04018 2.15497 + R9 2.50660 0.00081 0.00000 0.02109 0.02109 2.52769 + R10 2.79792 -0.00202 0.00000 -0.01156 -0.01099 2.78693 + R11 2.61227 -0.00318 0.00000 -0.04218 -0.04218 2.57009 + R12 2.05118 -0.00013 0.00000 -0.00038 -0.00038 2.05080 + R13 2.04632 0.00106 0.00000 0.00372 0.00372 2.05004 + R14 2.80955 0.00120 0.00000 0.00316 0.00316 2.81270 + R15 2.36671 -0.01073 0.00000 -0.05331 -0.05331 2.31340 + R16 2.63666 -0.00086 0.00000 0.01001 0.01001 2.64666 + R17 2.06238 0.00220 0.00000 0.00224 0.00224 2.06463 + R18 2.05602 0.00024 0.00000 0.00375 0.00375 2.05977 + R19 2.88597 0.00238 0.00000 -0.00432 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-0.00544 + D77 -3.13846 -0.00002 0.00000 -0.00168 -0.00171 -3.14017 + D78 3.10815 0.00045 0.00000 0.01817 0.01820 3.12635 + D79 -0.02285 0.00031 0.00000 0.01443 0.01446 -0.00838 + D80 -0.00500 0.00013 0.00000 0.00333 0.00333 -0.00166 + D81 -3.13579 -0.00008 0.00000 -0.00102 -0.00102 -3.13681 + D82 3.12595 0.00027 0.00000 0.00710 0.00710 3.13305 + D83 -0.00485 0.00007 0.00000 0.00275 0.00275 -0.00210 + D84 0.00952 -0.00011 0.00000 -0.00386 -0.00386 0.00566 + D85 -3.12942 -0.00019 0.00000 -0.00612 -0.00612 -3.13554 + D86 3.14033 0.00010 0.00000 0.00048 0.00048 3.14081 + D87 0.00138 0.00001 0.00000 -0.00178 -0.00178 -0.00040 + D88 -0.00146 -0.00016 0.00000 -0.00095 -0.00095 -0.00241 + D89 -3.13818 0.00000 0.00000 0.00492 0.00491 -3.13327 + D90 3.13750 -0.00008 0.00000 0.00130 0.00130 3.13880 + D91 0.00077 0.00009 0.00000 0.00716 0.00716 0.00794 + Item Value Threshold Converged? + Maximum Force 0.063702 0.000450 NO + RMS Force 0.007053 0.000300 NO + Maximum Displacement 0.709060 0.001800 NO + RMS Displacement 0.170176 0.001200 NO + Predicted change in Energy=-5.546547D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.285218 -0.619550 0.249822 + 2 6 0 2.430702 -0.904932 -1.274657 + 3 8 0 3.461071 -1.500387 -1.565698 + 4 8 0 1.524616 -0.545571 -2.093294 + 5 1 0 0.344486 0.003711 -1.627302 + 6 1 0 3.275270 -0.448472 0.674653 + 7 7 0 1.356882 0.406887 0.738824 + 8 6 0 1.378000 1.667427 0.291891 + 9 6 0 0.455182 2.613997 0.611417 + 10 1 0 -0.282792 2.392917 1.375210 + 11 8 0 -0.492492 1.790353 -1.198935 + 12 7 0 -0.552261 0.567630 -1.205096 + 13 6 0 0.627201 -0.023374 1.946057 + 14 1 0 -0.439848 -0.126991 1.735480 + 15 1 0 0.755294 0.719950 2.732902 + 16 6 0 1.268931 -1.366255 2.278223 + 17 1 0 0.615630 -2.027928 2.841676 + 18 1 0 2.174350 -1.187552 2.861246 + 19 6 0 1.658812 -1.868928 0.895598 + 20 1 0 2.314094 -2.734812 0.874968 + 21 6 0 -1.631607 -0.085778 -0.597132 + 22 6 0 -2.695731 0.632199 -0.055629 + 23 6 0 -3.731877 -0.065957 0.542692 + 24 6 0 -3.707334 -1.455959 0.592608 + 25 6 0 -2.641929 -2.161488 0.039970 + 26 6 0 -1.596476 -1.480348 -0.557206 + 27 1 0 -2.701084 1.711544 -0.117888 + 28 1 0 -4.566749 0.475159 0.967141 + 29 1 0 -4.523566 -1.991900 1.058176 + 30 1 0 -2.628723 -3.242288 0.075550 + 31 1 0 -0.760032 -2.006564 -1.000955 + 32 1 0 0.748328 -2.106556 0.336654 + 33 6 0 0.521098 4.007494 0.092564 + 34 1 0 0.595712 4.731845 0.906333 + 35 1 0 1.373924 4.143495 -0.571795 + 36 1 0 -0.386720 4.248899 -0.468530 + 37 1 0 2.115353 1.874739 -0.476919 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.557769 0.000000 + 3 O 2.335512 1.225125 0.000000 + 4 O 2.464585 1.272909 2.222586 0.000000 + 5 H 2.771008 2.302669 3.461099 1.382594 0.000000 + 6 H 1.090849 2.172892 2.481979 3.276545 3.754059 + 7 N 1.467823 2.632122 3.657339 2.992691 2.605004 + 8 C 2.460707 3.190499 4.221951 3.256987 2.742153 + 9 C 3.733043 4.454528 5.541061 4.294417 3.440597 + 10 H 4.115353 5.025997 6.150062 4.892029 3.888040 + 11 O 3.952493 3.976853 5.156951 3.213276 2.018940 + 12 N 3.402568 3.327363 4.529190 2.518240 1.140358 + 13 C 2.445743 3.795097 4.748137 4.170659 3.584627 + 14 H 3.142575 4.231569 5.291612 4.323637 3.455512 + 15 H 3.209457 4.637646 5.543382 5.048323 4.437695 + 16 C 2.388476 3.766362 4.427097 4.455228 4.240817 + 17 H 3.389507 4.636788 5.272549 5.232358 4.916589 + 18 H 2.674781 4.153467 4.620752 5.038032 4.991450 + 19 C 1.539596 2.497020 3.072773 3.271507 3.405768 + 20 H 2.205895 2.825411 2.965841 3.771821 4.200026 + 21 C 4.042742 4.199096 5.373510 3.523018 2.230292 + 22 C 5.144903 5.488999 6.688381 4.832241 3.479665 + 23 C 6.049601 6.479508 7.631605 5.899930 4.618492 + 24 C 6.060344 6.439394 7.486407 5.951150 4.845192 + 25 C 5.167048 5.388763 6.345221 4.951980 4.048032 + 26 C 4.057070 4.130860 5.157154 3.602026 2.667372 + 27 H 5.516558 5.875311 7.098226 5.182021 3.804014 + 28 H 6.975843 7.476271 8.646615 6.892959 5.574373 + 29 H 6.992591 7.415218 8.419070 6.971668 5.906962 + 30 H 5.572786 5.734464 6.543203 5.406145 4.719766 + 31 H 3.572365 3.386634 4.288689 2.923581 2.377704 + 32 H 2.140271 2.621185 3.368287 2.990644 2.910918 + 33 C 4.954431 5.444980 6.459879 5.149313 4.361125 + 34 H 5.650032 6.316420 7.291223 6.140988 5.370071 + 35 H 4.918548 5.205517 6.098970 4.932039 4.394502 + 36 H 5.599739 5.928717 7.004539 5.411100 4.460833 + 37 H 2.603552 2.909021 3.793136 2.969771 2.821364 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.101421 0.000000 + 8 C 2.867606 1.337594 0.000000 + 9 C 4.163606 2.387599 1.360031 0.000000 + 10 H 4.606959 2.652891 2.111432 1.084832 0.000000 + 11 O 4.766414 3.014808 2.395082 2.203145 2.652033 + 12 N 4.383595 2.729375 2.678887 2.915867 3.172107 + 13 C 2.968071 1.474778 2.481688 2.960842 2.644318 + 14 H 3.876958 2.122872 2.934017 3.094772 2.550372 + 15 H 3.457148 2.106244 2.691470 2.859752 2.391604 + 16 C 2.727482 2.349791 3.627759 4.391223 4.165891 + 17 H 3.776818 3.301480 4.553928 5.152405 4.743581 + 18 H 2.557236 2.777619 3.922584 4.740153 4.589728 + 19 C 2.163203 2.301102 3.598489 4.650387 4.707778 + 20 H 2.488240 3.287105 4.538277 5.668754 5.769545 + 21 C 5.081971 3.310372 3.594695 3.619954 3.442871 + 22 C 6.111792 4.135890 4.217553 3.781630 3.312053 + 23 C 7.018821 5.114442 5.401701 4.971755 4.316867 + 24 C 7.055390 5.397949 5.975500 5.821635 5.210931 + 25 C 6.192777 4.803689 5.557327 5.720481 5.300093 + 26 C 5.129927 3.736800 4.413272 4.726378 4.523514 + 27 H 6.403951 4.347778 4.099853 3.362785 2.922627 + 28 H 7.901639 5.928422 6.100615 5.470005 4.711327 + 29 H 7.959341 6.358918 6.986155 6.797192 6.108297 + 30 H 6.559075 5.444397 6.340815 6.640309 6.240836 + 31 H 4.638855 3.651424 4.443067 5.042427 5.022882 + 32 H 3.041205 2.617150 3.826414 4.737621 4.731497 + 33 C 5.270666 3.752407 2.499985 1.488418 2.213206 + 34 H 5.836898 4.394621 3.221827 2.142896 2.542086 + 35 H 5.123954 3.959830 2.622381 2.140897 3.098397 + 36 H 6.064844 4.388497 3.218148 2.132601 2.618176 + 37 H 2.840569 2.051316 1.085235 2.118288 3.074082 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.224199 0.000000 + 13 C 3.799249 3.416164 0.000000 + 14 H 3.505677 3.023594 1.092553 0.000000 + 15 H 4.261698 4.152195 1.089983 1.772152 0.000000 + 16 C 5.015716 4.380657 1.524953 2.179511 2.196089 + 17 H 5.668663 4.947449 2.195565 2.439522 2.753574 + 18 H 5.697810 5.200981 2.141624 3.037461 2.380915 + 19 C 4.733446 3.903661 2.360879 2.853790 3.300654 + 20 H 5.714465 4.842393 3.368194 3.889139 4.221036 + 21 C 2.275877 1.400554 3.402046 2.619746 4.175598 + 22 C 2.739111 2.433086 3.934259 2.978834 4.437699 + 23 C 4.119802 3.683226 4.579608 3.501989 5.054639 + 24 C 4.907481 4.157059 4.761546 3.707935 5.406523 + 25 C 4.666048 3.655815 4.346482 3.444284 5.205352 + 26 C 3.511137 2.388380 3.651553 2.902719 4.604014 + 27 H 2.460234 2.666083 4.283374 3.453748 4.588770 + 28 H 4.798040 4.565444 5.308854 4.240783 5.612662 + 29 H 5.970724 5.238784 5.585144 4.540197 6.166458 + 30 H 5.613846 4.524071 4.945831 4.153507 5.849138 + 31 H 3.811476 2.590620 3.813441 3.335174 4.865365 + 32 H 4.368475 3.349596 2.635241 2.699473 3.705562 + 33 C 2.758814 3.829973 4.437860 4.551545 4.223054 + 34 H 3.777396 4.807979 4.867661 5.036681 4.411023 + 35 H 3.068240 4.110727 4.925442 5.181732 4.798374 + 36 H 2.566930 3.757882 5.011046 4.899887 4.899678 + 37 H 2.707265 3.058585 3.418807 3.928190 3.672362 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087241 0.000000 + 18 H 1.091620 1.770939 0.000000 + 19 C 1.521952 2.213759 2.143321 0.000000 + 20 H 2.221359 2.693028 2.521674 1.086082 0.000000 + 21 C 4.280235 4.543944 5.259239 4.029234 4.975240 + 22 C 5.015897 5.141572 5.961321 5.111019 6.107464 + 23 C 5.450773 5.294854 6.443384 5.695154 6.617172 + 24 C 5.254766 4.906473 6.309752 5.390536 6.162206 + 25 C 4.575696 4.298731 5.666100 4.394777 5.058467 + 26 C 4.032770 4.092146 5.098105 3.585880 4.349409 + 27 H 5.565538 5.808895 6.407016 5.731983 6.775533 + 28 H 6.258187 6.052799 7.196851 6.652629 7.593313 + 29 H 5.952560 5.439992 6.982845 6.185738 6.880340 + 30 H 4.854171 4.433052 5.920435 4.576195 5.032697 + 31 H 3.908925 4.081509 4.919144 3.076794 3.674191 + 32 H 2.142140 2.509766 3.041656 1.094472 1.770907 + 33 C 5.849234 6.632713 6.114520 6.039172 7.020376 + 34 H 6.286663 7.031393 6.430633 6.685843 7.661904 + 35 H 6.204110 7.093184 6.391128 6.195453 7.091414 + 36 H 6.466513 7.166640 6.870334 6.593395 7.607338 + 37 H 4.337197 5.337888 4.530392 4.013387 4.807812 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393225 0.000000 + 23 C 2.389712 1.385283 0.000000 + 24 C 2.757085 2.409140 1.391114 0.000000 + 25 C 2.394832 2.795840 2.414946 1.392217 0.000000 + 26 C 1.395584 2.433680 2.787511 2.403828 1.383309 + 27 H 2.145652 1.081152 2.158335 3.398590 3.876698 + 28 H 3.372930 2.138090 1.081653 2.146645 3.393594 + 29 H 3.838851 3.386362 2.145170 1.081768 2.146174 + 30 H 3.377913 3.877286 3.394738 2.149819 1.081466 + 31 H 2.147588 3.406412 3.870486 3.395467 2.156169 + 32 H 3.258771 4.417715 4.927346 4.510179 3.403657 + 33 C 4.675971 4.665037 5.906219 6.926688 6.932809 + 34 H 5.516417 5.344723 6.471412 7.543444 7.664916 + 35 H 5.188508 5.399789 6.710498 7.650419 7.500276 + 36 H 4.511730 4.310746 5.552533 6.685648 6.814514 + 37 H 4.230578 4.986774 6.244678 6.792725 6.260194 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.406073 0.000000 + 28 H 3.869130 2.487296 0.000000 + 29 H 3.382160 4.291861 2.469116 0.000000 + 30 H 2.137837 4.958135 4.286057 2.473753 0.000000 + 31 H 1.083261 4.286235 4.952115 4.290038 2.485535 + 32 H 2.586354 5.165553 5.942458 5.322275 3.572469 + 33 C 5.918001 3.962088 6.255275 7.897708 7.904493 + 34 H 6.748258 4.586950 6.691344 8.452149 8.641410 + 35 H 6.360118 4.767191 7.149588 8.664888 8.425558 + 36 H 5.856249 3.452159 5.811618 7.641460 7.838398 + 37 H 5.004071 4.832556 6.978153 7.834709 6.999674 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.018501 0.000000 + 33 C 6.245476 6.123139 0.000000 + 34 H 7.133158 6.863786 1.092003 0.000000 + 35 H 6.523892 6.346637 1.089578 1.771054 0.000000 + 36 H 6.289169 6.506033 1.094183 1.757458 1.766817 + 37 H 4.858700 4.287350 2.722977 3.519338 2.388718 + 36 37 + 36 H 0.000000 + 37 H 3.449214 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.155697 -0.787219 0.432255 + 2 6 0 2.431150 -1.029607 -1.081687 + 3 8 0 3.447051 -1.679583 -1.297112 + 4 8 0 1.632302 -0.585532 -1.967653 + 5 1 0 0.447828 0.022056 -1.594255 + 6 1 0 3.108291 -0.694300 0.955593 + 7 7 0 1.247962 0.279385 0.871432 + 8 6 0 1.388558 1.550383 0.479063 + 9 6 0 0.497950 2.542708 0.747007 + 10 1 0 -0.322771 2.343593 1.427912 + 11 8 0 -0.317316 1.843077 -1.176456 + 12 7 0 -0.449984 0.627592 -1.236937 + 13 6 0 0.379739 -0.143889 1.985882 + 14 1 0 -0.666093 -0.171842 1.671039 + 15 1 0 0.475434 0.562682 2.810299 + 16 6 0 0.903815 -1.535539 2.323716 + 17 1 0 0.160057 -2.172734 2.795839 + 18 1 0 1.757418 -1.434950 2.996680 + 19 6 0 1.395140 -2.015082 0.965417 + 20 1 0 1.995794 -2.919923 0.972606 + 21 6 0 -1.620815 0.024395 -0.760641 + 22 6 0 -2.687188 0.790261 -0.294408 + 23 6 0 -3.816871 0.139994 0.174614 + 24 6 0 -3.881341 -1.249621 0.171253 + 25 6 0 -2.811859 -2.002776 -0.305437 + 26 6 0 -1.674071 -1.370117 -0.773116 + 27 1 0 -2.621229 1.869223 -0.313872 + 28 1 0 -4.654810 0.718753 0.539129 + 29 1 0 -4.769848 -1.747679 0.535555 + 30 1 0 -2.867513 -3.082791 -0.311824 + 31 1 0 -0.831794 -1.933462 -1.156084 + 32 1 0 0.530604 -2.174932 0.313579 + 33 6 0 0.698074 3.945880 0.292644 + 34 1 0 0.736878 4.636038 1.138013 + 35 1 0 1.618087 4.049427 -0.281843 + 36 1 0 -0.134656 4.263709 -0.342007 + 37 1 0 2.208317 1.735974 -0.207440 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4799125 0.3393211 0.2735201 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1534.5805510700 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1534.5778121881 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1534.5705239890 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 46015 LenP2D= 94133. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.28D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999270 0.006732 0.036158 -0.010357 Ang= 4.38 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20561772. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2616. + Iteration 1 A*A^-1 deviation from orthogonality is 4.32D-15 for 936 921. + Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2616. + Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2490 752. + Error on total polarization charges = 0.04358 + SCF Done: E(RM062X) = -879.397231549 A.U. after 13 cycles + NFock= 13 Conv=0.71D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.57 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 46015 LenP2D= 94133. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.008672665 -0.015162286 0.002734677 + 2 6 0.008293531 0.011198716 0.002561105 + 3 8 -0.000681071 -0.002415411 -0.000196229 + 4 8 -0.005622564 0.000605604 0.007259408 + 5 1 0.002905720 -0.000703783 0.001125548 + 6 1 0.001332706 0.000967765 -0.003729740 + 7 7 -0.004366816 0.008276073 -0.013218623 + 8 6 0.011966645 -0.003069824 0.007187085 + 9 6 -0.002545275 0.006516467 0.002693514 + 10 1 -0.000752532 -0.000452203 -0.001228700 + 11 8 0.000834076 0.006791080 0.001724835 + 12 7 -0.007218627 -0.012487619 -0.006152201 + 13 6 0.000795010 0.001290198 -0.000414744 + 14 1 -0.000742285 0.000134041 -0.000992661 + 15 1 -0.000595437 0.000536854 -0.000761512 + 16 6 0.003936626 0.002397479 -0.000711137 + 17 1 -0.001483421 0.000302214 -0.001648943 + 18 1 -0.000520287 -0.001797300 0.001367250 + 19 6 -0.000244544 -0.001578567 -0.000476034 + 20 1 0.001960090 0.001236696 0.001362657 + 21 6 0.000093628 -0.000819219 -0.000767495 + 22 6 0.001579638 -0.000138720 0.001502326 + 23 6 -0.000358159 -0.001052688 0.000373647 + 24 6 -0.000478545 0.000578955 0.000365409 + 25 6 0.000462727 0.000345293 -0.000060053 + 26 6 -0.002197196 0.000217028 -0.001092577 + 27 1 -0.000085691 -0.000212755 0.000009438 + 28 1 -0.000031455 -0.000035352 -0.000027487 + 29 1 0.000053933 0.000026817 -0.000004332 + 30 1 -0.000039878 -0.000022737 -0.000036784 + 31 1 -0.001902068 0.000366270 -0.001098579 + 32 1 0.003774951 -0.002005084 0.001780633 + 33 6 -0.000310152 0.000987542 -0.000006501 + 34 1 0.000449737 -0.000186987 -0.000137110 + 35 1 -0.000041874 -0.000152294 -0.000080666 + 36 1 0.000212463 -0.000281910 0.000475639 + 37 1 0.000239061 -0.000200351 0.000318937 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.015162286 RMS 0.003727426 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.019920707 RMS 0.003627376 + Search for a saddle point. + Step number 6 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 + ITU= 0 0 0 0 0 0 + Eigenvalues --- -0.17561 -0.00818 0.00205 0.00562 0.00693 + Eigenvalues --- 0.00916 0.01314 0.01684 0.01781 0.01841 + Eigenvalues --- 0.01884 0.01985 0.02163 0.02172 0.02316 + Eigenvalues --- 0.02337 0.02399 0.02474 0.02685 0.02872 + Eigenvalues --- 0.02911 0.03131 0.03239 0.03413 0.03938 + Eigenvalues --- 0.04019 0.04248 0.04441 0.04745 0.04860 + Eigenvalues --- 0.05042 0.05435 0.05539 0.05584 0.05828 + Eigenvalues --- 0.06142 0.06200 0.07016 0.07258 0.08034 + Eigenvalues --- 0.09045 0.09423 0.10458 0.10476 0.10655 + Eigenvalues --- 0.11021 0.11331 0.11949 0.12062 0.12332 + Eigenvalues --- 0.13186 0.14057 0.14295 0.14600 0.15454 + Eigenvalues --- 0.17090 0.17894 0.18250 0.18860 0.18952 + Eigenvalues --- 0.19302 0.19996 0.21100 0.21384 0.22357 + Eigenvalues --- 0.23820 0.24273 0.26773 0.27093 0.27635 + Eigenvalues --- 0.28152 0.29038 0.29803 0.31070 0.32060 + Eigenvalues --- 0.32712 0.32847 0.32927 0.33157 0.33205 + Eigenvalues --- 0.33488 0.33818 0.34121 0.34220 0.34412 + Eigenvalues --- 0.34842 0.35423 0.35565 0.35608 0.35706 + Eigenvalues --- 0.35739 0.35826 0.36703 0.41071 0.41793 + Eigenvalues --- 0.44130 0.45368 0.46708 0.50670 0.51762 + Eigenvalues --- 0.54289 0.62129 0.79032 1.06461 2.51844 + Eigenvectors required to have negative eigenvalues: + R15 R11 R7 R9 D24 + 1 -0.44816 -0.28354 -0.27996 0.25738 0.22305 + D26 D39 A2 D7 R8 + 1 0.21478 0.18518 0.14041 -0.13836 0.13234 + RFO step: Lambda0=3.953089010D-05 Lambda=-1.55385272D-02. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.982 + Iteration 1 RMS(Cart)= 0.17387701 RMS(Int)= 0.00674426 + Iteration 2 RMS(Cart)= 0.01230827 RMS(Int)= 0.00039692 + Iteration 3 RMS(Cart)= 0.00010302 RMS(Int)= 0.00039564 + Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00039564 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.94376 -0.00619 0.00000 -0.04633 -0.04632 2.89744 + R2 2.06141 -0.00009 0.00000 -0.00072 -0.00072 2.06069 + R3 2.77378 0.00069 0.00000 0.00579 0.00594 2.77973 + R4 2.90941 -0.00270 0.00000 -0.01149 -0.01158 2.89783 + R5 2.31515 0.00065 0.00000 0.00108 0.00108 2.31623 + R6 2.40545 0.00470 0.00000 0.00280 0.00281 2.40825 + R7 2.61272 0.00133 0.00000 -0.01152 -0.01151 2.60121 + R8 2.15497 0.00205 0.00000 -0.00351 -0.00353 2.15144 + R9 2.52769 0.00004 0.00000 -0.02730 -0.02730 2.50039 + R10 2.78693 -0.00174 0.00000 -0.00054 -0.00024 2.78668 + R11 2.57009 0.00690 0.00000 0.03697 0.03697 2.60706 + R12 2.05080 -0.00010 0.00000 -0.00155 -0.00155 2.04925 + R13 2.05004 -0.00026 0.00000 -0.00286 -0.00286 2.04718 + R14 2.81270 0.00027 0.00000 -0.00393 -0.00393 2.80877 + R15 2.31340 0.00683 0.00000 0.04341 0.04341 2.35681 + R16 2.64666 0.00223 0.00000 -0.00343 -0.00343 2.64323 + R17 2.06463 0.00090 0.00000 0.00248 0.00248 2.06710 + R18 2.05977 -0.00025 0.00000 0.00020 0.00020 2.05997 + R19 2.88174 0.00451 0.00000 0.00819 0.00823 2.88997 + R20 2.05459 -0.00015 0.00000 -0.00012 -0.00012 2.05447 + R21 2.06286 0.00000 0.00000 -0.00190 -0.00190 2.06097 + R22 2.87607 -0.00064 0.00000 -0.00120 -0.00159 2.87448 + R23 2.05240 0.00017 0.00000 0.00095 0.00095 2.05335 + R24 2.06825 -0.00361 0.00000 -0.01319 -0.01319 2.05506 + R25 2.63281 0.00009 0.00000 0.00306 0.00307 2.63588 + R26 2.63727 -0.00049 0.00000 -0.00367 -0.00365 2.63362 + R27 2.61781 0.00073 0.00000 0.00203 0.00203 2.61983 + R28 2.04308 -0.00021 0.00000 -0.00084 -0.00084 2.04224 + R29 2.62883 -0.00118 0.00000 -0.00348 -0.00350 2.62533 + R30 2.04403 -0.00000 0.00000 0.00014 0.00014 2.04416 + R31 2.63091 -0.00016 0.00000 0.00022 0.00021 2.63112 + R32 2.04425 -0.00006 0.00000 -0.00044 -0.00044 2.04381 + R33 2.61407 -0.00010 0.00000 -0.00109 -0.00109 2.61299 + R34 2.04367 0.00002 0.00000 -0.00001 -0.00001 2.04367 + R35 2.04707 -0.00120 0.00000 -0.00424 -0.00424 2.04283 + R36 2.06359 -0.00020 0.00000 -0.00149 -0.00149 2.06210 + R37 2.05900 -0.00000 0.00000 -0.00088 -0.00088 2.05813 + R38 2.06771 -0.00048 0.00000 -0.00054 -0.00054 2.06717 + A1 1.90191 0.00060 0.00000 0.01529 0.01458 1.91649 + A2 2.10971 -0.00344 0.00000 -0.08212 -0.08210 2.02761 + A3 1.87529 0.00146 0.00000 0.02656 0.02780 1.90309 + A4 1.91198 -0.00376 0.00000 0.01945 0.01916 1.93114 + A5 1.91047 0.00010 0.00000 -0.00581 -0.00633 1.90415 + A6 1.74204 0.00587 0.00000 0.03210 0.03174 1.77378 + A7 1.98239 -0.00084 0.00000 0.03585 0.03567 2.01806 + A8 2.10735 0.00283 0.00000 -0.05212 -0.05227 2.05508 + A9 2.19334 -0.00201 0.00000 0.01581 0.01564 2.20897 + A10 2.09785 0.01828 0.00000 0.19562 0.19564 2.29349 + A11 2.13851 -0.00035 0.00000 0.03825 0.03865 2.17716 + A12 1.96234 -0.00228 0.00000 -0.00680 -0.00768 1.95466 + A13 2.16068 0.00188 0.00000 -0.02559 -0.02546 2.13522 + A14 2.17327 0.00352 0.00000 -0.01909 -0.01923 2.15404 + A15 2.01248 -0.00194 0.00000 0.01441 0.01426 2.02674 + A16 2.08806 -0.00138 0.00000 0.00885 0.00870 2.09676 + A17 2.07734 0.00006 0.00000 -0.00058 -0.00174 2.07559 + A18 2.14083 -0.00019 0.00000 -0.00120 -0.00236 2.13847 + 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A37 1.87596 0.00035 0.00000 0.00886 0.00939 1.88535 + A38 2.02098 0.00186 0.00000 0.00004 0.00065 2.02163 + A39 1.89922 -0.00035 0.00000 -0.00987 -0.00941 1.88981 + A40 1.89560 -0.00061 0.00000 -0.00302 -0.00339 1.89221 + A41 2.11403 -0.00177 0.00000 -0.00759 -0.00764 2.10640 + A42 2.04791 0.00339 0.00000 0.01669 0.01665 2.06455 + A43 2.12124 -0.00161 0.00000 -0.00910 -0.00908 2.11217 + A44 2.07081 0.00092 0.00000 0.00551 0.00550 2.07631 + A45 2.08964 -0.00038 0.00000 -0.00265 -0.00270 2.08694 + A46 2.12270 -0.00054 0.00000 -0.00273 -0.00277 2.11992 + A47 2.10120 0.00006 0.00000 0.00046 0.00045 2.10165 + A48 2.08826 0.00001 0.00000 -0.00110 -0.00110 2.08716 + A49 2.09371 -0.00006 0.00000 0.00067 0.00067 2.09438 + A50 2.10090 -0.00062 0.00000 -0.00486 -0.00487 2.09603 + A51 2.09113 0.00031 0.00000 0.00282 0.00282 2.09395 + A52 2.09115 0.00031 0.00000 0.00203 0.00203 2.09318 + A53 2.09461 0.00038 0.00000 0.00323 0.00325 2.09786 + A54 2.09756 -0.00021 0.00000 -0.00084 -0.00086 2.09671 + 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-0.00018 0.00000 -0.00272 -0.00271 3.14030 + D78 3.12635 0.00006 0.00000 0.01641 0.01637 -3.14047 + D79 -0.00838 0.00009 0.00000 0.01219 0.01218 0.00379 + D80 -0.00166 -0.00018 0.00000 -0.00446 -0.00445 -0.00611 + D81 -3.13681 0.00007 0.00000 -0.00200 -0.00199 -3.13880 + D82 3.13305 -0.00020 0.00000 -0.00024 -0.00025 3.13280 + D83 -0.00210 0.00004 0.00000 0.00222 0.00221 0.00012 + D84 0.00566 0.00023 0.00000 0.00283 0.00284 0.00851 + D85 -3.13554 0.00041 0.00000 0.00704 0.00703 -3.12851 + D86 3.14081 -0.00001 0.00000 0.00037 0.00039 3.14119 + D87 -0.00040 0.00017 0.00000 0.00458 0.00457 0.00418 + D88 -0.00241 0.00009 0.00000 0.00166 0.00167 -0.00074 + D89 -3.13327 0.00076 0.00000 0.02476 0.02470 -3.10857 + D90 3.13880 -0.00009 0.00000 -0.00252 -0.00250 3.13630 + D91 0.00794 0.00058 0.00000 0.02057 0.02053 0.02847 + Item Value Threshold Converged? + Maximum Force 0.019921 0.000450 NO + RMS Force 0.003627 0.000300 NO + Maximum Displacement 0.791739 0.001800 NO + RMS Displacement 0.174923 0.001200 NO + Predicted change in Energy=-1.327739D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.442932 -0.589048 0.311650 + 2 6 0 2.556249 -0.822472 -1.199492 + 3 8 0 3.605436 -1.328820 -1.580476 + 4 8 0 1.549569 -0.526457 -1.922714 + 5 1 0 0.278011 -0.117744 -1.589767 + 6 1 0 3.432938 -0.413116 0.733621 + 7 7 0 1.503719 0.459885 0.737518 + 8 6 0 1.493890 1.697974 0.270871 + 9 6 0 0.543117 2.634348 0.620907 + 10 1 0 -0.199708 2.373801 1.365157 + 11 8 0 -0.551151 1.668768 -1.196281 + 12 7 0 -0.651084 0.425814 -1.218968 + 13 6 0 0.731869 0.059657 1.928590 + 14 1 0 -0.339866 0.046095 1.710104 + 15 1 0 0.908814 0.785797 2.722131 + 16 6 0 1.309599 -1.308433 2.293740 + 17 1 0 0.575794 -1.961455 2.759629 + 18 1 0 2.135271 -1.169010 2.992504 + 19 6 0 1.832742 -1.834529 0.965839 + 20 1 0 2.533606 -2.662558 1.027678 + 21 6 0 -1.760460 -0.193292 -0.633762 + 22 6 0 -2.717019 0.557910 0.049094 + 23 6 0 -3.786876 -0.095729 0.640822 + 24 6 0 -3.904811 -1.476973 0.549686 + 25 6 0 -2.950023 -2.214847 -0.144934 + 26 6 0 -1.875483 -1.578251 -0.738283 + 27 1 0 -2.608056 1.631363 0.110318 + 28 1 0 -4.533912 0.476866 1.173926 + 29 1 0 -4.743747 -1.979319 1.011808 + 30 1 0 -3.047694 -3.288791 -0.226567 + 31 1 0 -1.142220 -2.133226 -1.306547 + 32 1 0 0.982647 -2.148157 0.364497 + 33 6 0 0.538518 4.013904 0.067732 + 34 1 0 0.511935 4.762722 0.861027 + 35 1 0 1.416611 4.195994 -0.550300 + 36 1 0 -0.351166 4.165122 -0.550497 + 37 1 0 2.220941 1.922864 -0.501643 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.533257 0.000000 + 3 O 2.340687 1.225696 0.000000 + 4 O 2.407156 1.274394 2.233272 0.000000 + 5 H 2.919657 2.416469 3.540982 1.376503 0.000000 + 6 H 1.090469 2.161731 2.494657 3.258227 3.929242 + 7 N 1.470967 2.550346 3.604133 2.837571 2.693004 + 8 C 2.476452 3.105354 4.128874 3.124582 2.870047 + 9 C 3.754360 4.395015 5.470886 4.180149 3.539968 + 10 H 4.107542 4.938510 6.071679 4.720335 3.894559 + 11 O 4.041797 3.982740 5.139101 3.124059 2.008474 + 12 N 3.598010 3.441741 4.618160 2.498991 1.138493 + 13 C 2.441936 3.727119 4.743290 3.980541 3.551943 + 14 H 3.178529 4.196146 5.318243 4.134628 3.361215 + 15 H 3.170826 4.547494 5.500527 4.869001 4.450480 + 16 C 2.393876 3.740717 4.503424 4.295062 4.190888 + 17 H 3.370802 4.571009 5.330616 4.993175 4.733412 + 18 H 2.760071 4.227310 4.806149 4.991523 5.054878 + 19 C 1.533466 2.497274 3.143549 3.183548 3.449009 + 20 H 2.195533 2.889069 3.119317 3.773072 4.291248 + 21 C 4.326538 4.398851 5.565836 3.567729 2.252780 + 22 C 5.292404 5.592117 6.796226 4.823655 3.480313 + 23 C 6.257973 6.644557 7.816710 5.935899 4.636736 + 24 C 6.413962 6.725569 7.807903 6.063539 4.890885 + 25 C 5.651164 5.776663 6.769038 5.124207 4.111640 + 26 C 4.552976 4.519310 5.550854 3.773610 2.737817 + 27 H 5.521163 5.865744 7.087239 5.106394 3.778763 + 28 H 7.110278 7.588925 8.780446 6.899608 5.580876 + 29 H 7.353329 7.714797 8.766525 7.094228 5.954134 + 30 H 6.142090 6.199475 7.066732 5.625143 4.793138 + 31 H 4.225679 3.925329 4.823105 3.194855 2.481821 + 32 H 2.136832 2.584517 3.366490 2.860533 2.904864 + 33 C 4.987329 5.391440 6.377090 5.059543 4.459336 + 34 H 5.715943 6.294390 7.255176 6.066409 5.466266 + 35 H 4.969197 5.187025 6.031235 4.919629 4.580965 + 36 H 5.581435 5.809505 6.848282 5.244682 4.451841 + 37 H 2.649609 2.852419 3.695154 2.910216 3.020443 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.117554 0.000000 + 8 C 2.903575 1.323148 0.000000 + 9 C 4.201286 2.380051 1.379598 0.000000 + 10 H 4.621889 2.637929 2.126611 1.083320 0.000000 + 11 O 4.892007 3.069767 2.517058 2.330653 2.679842 + 12 N 4.603873 2.910700 2.904983 3.112697 3.267430 + 13 C 2.991194 1.474648 2.452099 2.893907 2.557451 + 14 H 3.924085 2.125076 2.857053 2.943647 2.357297 + 15 H 3.429689 2.097336 2.680122 2.822413 2.364732 + 16 C 2.782829 2.363569 3.628284 4.351021 4.086456 + 17 H 3.829535 3.288292 4.519760 5.069182 4.619567 + 18 H 2.712540 2.852564 4.004779 4.756570 4.544435 + 19 C 2.152898 2.329103 3.616127 4.664008 4.690453 + 20 H 2.440340 3.300683 4.546208 5.673158 5.740192 + 21 C 5.374890 3.600265 3.871181 3.856969 3.608544 + 22 C 6.263660 4.277635 4.368144 3.907308 3.371400 + 23 C 7.227383 5.320568 5.589339 5.118843 4.414863 + 24 C 7.416750 5.747946 6.269289 6.057400 5.405667 + 25 C 6.690313 5.269604 5.935606 6.025216 5.558803 + 26 C 5.630575 4.213192 4.806736 5.044107 4.780313 + 27 H 6.407965 4.321161 4.105627 3.346128 2.815311 + 28 H 8.028490 6.053406 6.216189 5.544077 4.735003 + 29 H 8.329980 6.712360 7.278708 7.027778 6.302603 + 30 H 7.154723 5.974729 6.763228 6.978232 6.535255 + 31 H 5.296521 4.231243 4.910745 5.411581 5.323498 + 32 H 3.024988 2.685618 3.881090 4.809500 4.779894 + 33 C 5.331001 3.743164 2.513470 1.486337 2.217708 + 34 H 5.944559 4.417386 3.271880 2.142103 2.543133 + 35 H 5.192102 3.952793 2.630665 2.138564 3.098685 + 36 H 6.076896 4.339166 3.188369 2.124900 2.627071 + 37 H 2.907166 2.047007 1.084416 2.140425 3.089956 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.247171 0.000000 + 13 C 3.741684 3.457420 0.000000 + 14 H 3.335383 2.969934 1.093863 0.000000 + 15 H 4.273768 4.253838 1.090090 1.769339 0.000000 + 16 C 4.950391 4.380755 1.529306 2.212716 2.174845 + 17 H 5.486141 4.799325 2.190862 2.443398 2.767617 + 18 H 5.728505 5.295634 2.147341 3.040943 2.323482 + 19 C 4.757184 4.006485 2.393063 2.968317 3.286992 + 20 H 5.763862 4.972697 3.386496 4.007412 4.171603 + 21 C 2.290442 1.398740 3.583481 2.751200 4.398370 + 22 C 2.734217 2.427656 3.959241 2.944786 4.510402 + 23 C 4.118047 3.682936 4.701228 3.611835 5.211376 + 24 C 4.918446 4.163588 5.075569 4.046620 5.745488 + 25 C 4.684269 3.662206 4.798874 3.919941 5.666970 + 26 C 3.536488 2.397183 4.073480 3.315300 5.031451 + 27 H 2.437100 2.655200 4.114787 3.196416 4.461494 + 28 H 4.785488 4.561239 5.335919 4.250067 5.667067 + 29 H 5.980139 5.245085 5.914413 4.897355 6.520930 + 30 H 5.634755 4.530661 5.490164 4.712164 6.399301 + 31 H 3.849244 2.607215 4.334404 3.807019 5.381235 + 32 H 4.399713 3.435369 2.717300 2.893862 3.764569 + 33 C 2.878328 3.993137 4.374500 4.383201 4.195668 + 34 H 3.864612 4.948512 4.827720 4.867552 4.408758 + 35 H 3.267454 4.351637 4.870632 5.041458 4.753536 + 36 H 2.586275 3.810411 4.916674 4.698599 4.870060 + 37 H 2.869074 3.317265 3.405130 3.869343 3.661600 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087180 0.000000 + 18 H 1.090617 1.764701 0.000000 + 19 C 1.521111 2.194018 2.154487 0.000000 + 20 H 2.221432 2.706331 2.499980 1.086585 0.000000 + 21 C 4.386236 4.483256 5.410966 4.261864 5.224620 + 22 C 4.973462 4.953465 5.932169 5.221543 6.236834 + 23 C 5.493345 5.196457 6.461746 5.891449 6.832771 + 24 C 5.500927 5.019401 6.522637 5.763727 6.564092 + 25 C 4.991302 4.575159 6.066095 4.924764 5.625447 + 26 C 4.405759 4.288472 5.492941 4.089088 4.871797 + 27 H 5.362626 5.483073 6.216771 5.697808 6.761361 + 28 H 6.211916 5.879538 7.105923 6.776440 7.734804 + 29 H 6.223860 5.599350 7.204210 6.578244 7.309374 + 30 H 5.409230 4.879431 6.459026 5.230236 5.754668 + 31 H 4.433257 4.417563 5.491221 3.755444 4.386399 + 32 H 2.129323 2.436605 3.032111 1.087492 1.763489 + 33 C 5.820391 6.553824 6.161697 6.056878 7.033990 + 34 H 6.288709 6.987369 6.508752 6.728985 7.697383 + 35 H 6.196671 7.041078 6.469250 6.232098 7.125828 + 36 H 6.388086 7.025037 6.869366 6.562358 7.578243 + 37 H 4.368752 5.332011 4.666486 4.052432 4.843829 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.394848 0.000000 + 23 C 2.395923 1.386355 0.000000 + 24 C 2.765253 2.408773 1.389262 0.000000 + 25 C 2.395975 2.789286 2.410061 1.392327 0.000000 + 26 C 1.393652 2.427205 2.784461 2.405679 1.382734 + 27 H 2.145097 1.080705 2.157289 3.396523 3.869809 + 28 H 3.377705 2.138439 1.081725 2.145445 3.390194 + 29 H 3.846791 3.387031 2.145028 1.081538 2.147318 + 30 H 3.377113 3.870716 3.390340 2.149396 1.081462 + 31 H 2.144342 3.399995 3.864951 3.392370 2.150386 + 32 H 3.513211 4.594540 5.199727 4.936803 3.966088 + 33 C 4.845399 4.747922 5.993875 7.079913 7.142302 + 34 H 5.653340 5.363378 6.490979 7.651037 7.853889 + 35 H 5.419094 5.539118 6.849375 7.855575 7.767284 + 36 H 4.581355 4.355313 5.601624 6.758108 6.900909 + 37 H 4.510779 5.152656 6.440016 7.084421 6.632252 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.399766 0.000000 + 28 H 3.866174 2.484562 0.000000 + 29 H 3.383876 4.290791 2.470457 0.000000 + 30 H 2.135856 4.951231 4.283737 2.474851 0.000000 + 31 H 1.081017 4.281158 4.946606 4.285961 2.476392 + 32 H 3.116058 5.219437 6.162657 5.765337 4.230135 + 33 C 6.144042 3.947055 6.282026 8.044397 8.141061 + 34 H 6.961716 4.483672 6.627748 8.549856 8.870213 + 35 H 6.649446 4.817852 7.225898 8.861416 8.721057 + 36 H 5.945178 3.456901 5.837142 7.712958 7.933285 + 37 H 5.393931 4.876339 7.108199 8.125543 7.415897 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.703270 0.000000 + 33 C 6.519258 6.185169 0.000000 + 34 H 7.415437 6.944664 1.091216 0.000000 + 35 H 6.868665 6.424440 1.089113 1.769594 0.000000 + 36 H 6.392696 6.517190 1.093898 1.759111 1.768047 + 37 H 5.330159 4.342440 2.743571 3.583624 2.411729 + 36 37 + 36 H 0.000000 + 37 H 3.412601 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.272437 -0.898807 0.441005 + 2 6 0 2.444081 -1.149152 -1.061906 + 3 8 0 3.442182 -1.784002 -1.382986 + 4 8 0 1.526519 -0.731642 -1.841551 + 5 1 0 0.298781 -0.165970 -1.581872 + 6 1 0 3.250211 -0.846908 0.920992 + 7 7 0 1.448520 0.260726 0.815690 + 8 6 0 1.621084 1.488890 0.354652 + 9 6 0 0.776082 2.537968 0.652470 + 10 1 0 -0.035868 2.374708 1.350799 + 11 8 0 -0.321942 1.711464 -1.229864 + 12 7 0 -0.575126 0.490733 -1.263764 + 13 6 0 0.564139 -0.036130 1.957765 + 14 1 0 -0.486196 0.083910 1.676830 + 15 1 0 0.783714 0.664547 2.763453 + 16 6 0 0.943710 -1.464666 2.350176 + 17 1 0 0.107906 -2.019284 2.769448 + 18 1 0 1.737925 -1.427580 3.096696 + 19 6 0 1.473878 -2.056125 1.052919 + 20 1 0 2.060773 -2.965182 1.152100 + 21 6 0 -1.785651 0.017138 -0.747228 + 22 6 0 -2.679076 0.884233 -0.118308 + 23 6 0 -3.855166 0.371450 0.406903 + 24 6 0 -4.139469 -0.984436 0.303016 + 25 6 0 -3.245441 -1.838122 -0.337693 + 26 6 0 -2.066751 -1.342839 -0.864321 + 27 1 0 -2.440420 1.935784 -0.046145 + 28 1 0 -4.554646 1.034664 0.897824 + 29 1 0 -5.060321 -1.376415 0.713027 + 30 1 0 -3.471778 -2.891635 -0.429570 + 31 1 0 -1.376645 -1.986953 -1.391072 + 32 1 0 0.627961 -2.262693 0.401466 + 33 6 0 0.976604 3.905568 0.105972 + 34 1 0 0.997456 4.654221 0.899595 + 35 1 0 1.905304 3.974439 -0.458775 + 36 1 0 0.150638 4.165093 -0.562637 + 37 1 0 2.414608 1.618663 -0.372972 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4876420 0.3123396 0.2580840 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1513.6298713487 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1513.6271405094 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1513.6195617306 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45669 LenP2D= 92965. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.72D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999300 0.016972 -0.018058 0.028029 Ang= 4.29 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 21083403. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 2639. + Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 972 949. + Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 2639. + Iteration 1 A^-1*A deviation from orthogonality is 2.58D-14 for 1058 990. + Error on total polarization charges = 0.04383 + SCF Done: E(RM062X) = -879.398769118 A.U. after 15 cycles + NFock= 15 Conv=0.10D-07 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.76 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45669 LenP2D= 92965. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.006916076 -0.002701489 0.005124244 + 2 6 -0.000044279 0.005271624 -0.000509316 + 3 8 -0.001153287 -0.000371468 -0.002097214 + 4 8 0.001754807 -0.003389213 -0.004691090 + 5 1 0.004345645 -0.000152351 0.005100968 + 6 1 0.001108155 0.002923349 -0.002479145 + 7 7 -0.003300363 -0.014688557 0.003186349 + 8 6 -0.006444406 0.013744882 0.001525631 + 9 6 0.004899811 -0.007440105 -0.006885398 + 10 1 0.000937587 0.001076774 0.000689939 + 11 8 0.000427041 -0.020941666 0.000887043 + 12 7 0.001581633 0.023897719 0.000180642 + 13 6 0.004956432 0.000742750 -0.000006619 + 14 1 0.000324859 -0.002143238 -0.000879452 + 15 1 -0.002350714 0.001776502 -0.000202169 + 16 6 0.001116843 0.000954245 0.001645320 + 17 1 -0.000856134 0.000086230 -0.000499773 + 18 1 0.000080632 -0.000761412 0.000266705 + 19 6 -0.002317064 0.001608054 -0.000802180 + 20 1 0.001212398 0.001342649 0.001844793 + 21 6 -0.000056809 0.001681797 0.002965474 + 22 6 -0.000392782 0.000101189 0.002249021 + 23 6 0.000862672 0.001815194 -0.000308795 + 24 6 0.000737741 -0.000789462 -0.000757201 + 25 6 -0.000481431 -0.000275134 0.000111192 + 26 6 0.000740481 -0.001243854 -0.001329483 + 27 1 -0.000352775 0.000060380 -0.000310165 + 28 1 0.000146316 0.000066865 -0.000040310 + 29 1 0.000022826 -0.000048388 0.000064891 + 30 1 0.000030993 0.000065768 -0.000086577 + 31 1 0.001905095 -0.000833706 0.000387017 + 32 1 -0.002211451 -0.002546201 -0.003541386 + 33 6 -0.000181379 -0.000698914 -0.000195163 + 34 1 0.000116030 0.000277982 0.000133744 + 35 1 -0.000117579 0.000022947 -0.000514114 + 36 1 -0.000322874 0.000947929 -0.000240388 + 37 1 0.000191407 0.000560331 0.000012967 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.023897719 RMS 0.004184672 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.047340871 RMS 0.005443551 + Search for a saddle point. + Step number 7 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 6 7 + ITU= 0 0 0 0 0 0 0 + Eigenvalues --- -0.17571 -0.00090 0.00213 0.00455 0.00714 + Eigenvalues --- 0.00879 0.01294 0.01684 0.01780 0.01848 + Eigenvalues --- 0.01884 0.02023 0.02164 0.02192 0.02333 + Eigenvalues --- 0.02343 0.02414 0.02485 0.02685 0.02872 + Eigenvalues --- 0.02912 0.03127 0.03234 0.03617 0.03947 + Eigenvalues --- 0.04030 0.04250 0.04442 0.04813 0.04891 + Eigenvalues --- 0.05145 0.05444 0.05539 0.05590 0.05836 + Eigenvalues --- 0.06144 0.06237 0.07015 0.07284 0.08139 + Eigenvalues --- 0.09047 0.09433 0.10456 0.10462 0.10753 + Eigenvalues --- 0.11064 0.11347 0.11948 0.12062 0.12330 + Eigenvalues --- 0.13181 0.14057 0.14282 0.14593 0.15447 + Eigenvalues --- 0.17185 0.17918 0.18445 0.18861 0.18950 + Eigenvalues --- 0.19328 0.20021 0.21124 0.21408 0.22412 + Eigenvalues --- 0.23855 0.24239 0.26872 0.27119 0.27660 + Eigenvalues --- 0.28211 0.29147 0.29879 0.31090 0.32068 + Eigenvalues --- 0.32713 0.32847 0.32933 0.33161 0.33229 + Eigenvalues --- 0.33489 0.33821 0.34121 0.34220 0.34415 + Eigenvalues --- 0.34849 0.35424 0.35565 0.35610 0.35706 + Eigenvalues --- 0.35740 0.35827 0.36706 0.41071 0.41804 + Eigenvalues --- 0.44149 0.45369 0.46715 0.50671 0.51768 + Eigenvalues --- 0.54293 0.62162 0.79037 1.07588 2.53838 + Eigenvectors required to have negative eigenvalues: + R15 R11 R7 R9 D24 + 1 -0.44869 -0.28401 -0.27940 0.25778 0.22383 + D26 D39 A2 D7 A66 + 1 0.21442 0.18394 0.14229 -0.13985 0.13344 + RFO step: Lambda0=5.951263611D-05 Lambda=-8.52814239D-03. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.948 + Iteration 1 RMS(Cart)= 0.20941142 RMS(Int)= 0.00945260 + Iteration 2 RMS(Cart)= 0.01861074 RMS(Int)= 0.00063718 + Iteration 3 RMS(Cart)= 0.00016233 RMS(Int)= 0.00062505 + Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00062505 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.89744 -0.00171 0.00000 0.01580 0.01579 2.91323 + R2 2.06069 0.00052 0.00000 0.00099 0.00099 2.06168 + R3 2.77973 -0.00451 0.00000 -0.02289 -0.02259 2.75714 + R4 2.89783 -0.00021 0.00000 0.00027 0.00010 2.89793 + R5 2.31623 -0.00018 0.00000 -0.00172 -0.00172 2.31451 + R6 2.40825 -0.01134 0.00000 -0.00322 -0.00323 2.40503 + R7 2.60121 -0.00577 0.00000 -0.12690 -0.12690 2.47431 + R8 2.15144 -0.00101 0.00000 0.03892 0.03893 2.19036 + R9 2.50039 0.00989 0.00000 0.01781 0.01781 2.51820 + R10 2.78668 -0.00201 0.00000 -0.01631 -0.01610 2.77058 + R11 2.60706 -0.00939 0.00000 -0.01382 -0.01382 2.59325 + R12 2.04925 0.00024 0.00000 0.00113 0.00113 2.05037 + R13 2.04718 -0.00043 0.00000 -0.00144 -0.00144 2.04574 + R14 2.80877 0.00082 0.00000 0.00742 0.00742 2.81619 + R15 2.35681 -0.02082 0.00000 -0.02005 -0.02005 2.33677 + R16 2.64323 -0.00152 0.00000 0.00290 0.00290 2.64613 + R17 2.06710 -0.00012 0.00000 -0.00436 -0.00436 2.06275 + R18 2.05997 0.00065 0.00000 0.00421 0.00421 2.06419 + R19 2.88997 0.00041 0.00000 -0.00627 -0.00644 2.88353 + R20 2.05447 0.00031 0.00000 0.00208 0.00208 2.05655 + R21 2.06097 0.00014 0.00000 -0.00297 -0.00297 2.05800 + R22 2.87448 0.00073 0.00000 0.01290 0.01275 2.88723 + R23 2.05335 -0.00014 0.00000 0.00067 0.00067 2.05402 + R24 2.05506 0.00442 0.00000 0.01338 0.01338 2.06844 + R25 2.63588 0.00032 0.00000 -0.00268 -0.00267 2.63321 + R26 2.63362 0.00138 0.00000 0.00690 0.00691 2.64053 + R27 2.61983 -0.00157 0.00000 0.00118 0.00117 2.62100 + R28 2.04224 0.00001 0.00000 0.00038 0.00038 2.04262 + R29 2.62533 0.00160 0.00000 0.00036 0.00035 2.62567 + R30 2.04416 -0.00008 0.00000 0.00009 0.00009 2.04426 + R31 2.63112 0.00007 0.00000 0.00188 0.00186 2.63298 + R32 2.04381 0.00003 0.00000 0.00009 0.00009 2.04390 + R33 2.61299 -0.00025 0.00000 -0.00060 -0.00060 2.61239 + R34 2.04367 -0.00006 0.00000 0.00033 0.00033 2.04399 + R35 2.04283 0.00152 0.00000 0.00528 0.00528 2.04810 + R36 2.06210 0.00028 0.00000 -0.00173 -0.00173 2.06037 + R37 2.05813 0.00020 0.00000 0.00028 0.00028 2.05840 + R38 2.06717 0.00053 0.00000 0.00242 0.00242 2.06959 + A1 1.91649 0.00102 0.00000 -0.04681 -0.04690 1.86959 + A2 2.02761 -0.00856 0.00000 0.01188 0.01220 2.03981 + A3 1.90309 0.00424 0.00000 0.00016 0.00069 1.90379 + A4 1.93114 0.00389 0.00000 -0.00013 -0.00049 1.93065 + A5 1.90415 0.00068 0.00000 0.03166 0.03160 1.93575 + A6 1.77378 -0.00093 0.00000 0.01090 0.00978 1.78356 + A7 2.01806 0.01802 0.00000 -0.00010 -0.00018 2.01788 + A8 2.05508 -0.03128 0.00000 0.02266 0.02254 2.07762 + A9 2.20897 0.01324 0.00000 -0.02145 -0.02154 2.18744 + A10 2.29349 -0.04734 0.00000 -0.13528 -0.13531 2.15818 + A11 2.17716 -0.00514 0.00000 -0.04552 -0.04515 2.13202 + A12 1.95466 0.00120 0.00000 0.01967 0.01849 1.97315 + A13 2.13522 0.00414 0.00000 0.02872 0.02940 2.16462 + A14 2.15404 0.00510 0.00000 0.02289 0.02272 2.17676 + A15 2.02674 -0.00216 0.00000 -0.01005 -0.01023 2.01651 + A16 2.09676 -0.00310 0.00000 -0.01637 -0.01654 2.08022 + A17 2.07559 0.00079 0.00000 0.01066 0.00916 2.08475 + A18 2.13847 -0.00051 0.00000 -0.00712 -0.00854 2.12993 + A19 2.06780 -0.00030 0.00000 -0.00829 -0.00967 2.05813 + A20 2.00023 0.00047 0.00000 0.01676 0.01361 2.01384 + A21 2.17997 -0.00461 0.00000 -0.03725 -0.04011 2.13986 + A22 2.09100 0.00400 0.00000 0.00040 -0.00215 2.08885 + A23 1.93356 0.00012 0.00000 0.00167 0.00247 1.93603 + A24 1.89887 -0.00030 0.00000 -0.00145 -0.00155 1.89732 + A25 1.81102 0.00030 0.00000 0.01439 0.01255 1.82357 + A26 1.88883 -0.00017 0.00000 -0.01530 -0.01539 1.87344 + A27 1.98967 -0.00183 0.00000 -0.02512 -0.02485 1.96481 + A28 1.93989 0.00195 0.00000 0.02796 0.02857 1.96846 + A29 1.96565 -0.00007 0.00000 -0.03154 -0.03074 1.93491 + A30 1.90140 0.00172 0.00000 0.03972 0.03933 1.94074 + A31 1.80379 -0.00250 0.00000 0.02129 0.01823 1.82202 + A32 1.88938 -0.00038 0.00000 -0.00587 -0.00559 1.88379 + A33 1.98066 0.00022 0.00000 -0.04152 -0.04114 1.93952 + A34 1.92108 0.00110 0.00000 0.02289 0.02244 1.94352 + A35 1.80119 0.00009 0.00000 0.02796 0.02506 1.82625 + A36 1.96769 -0.00088 0.00000 -0.02960 -0.02908 1.93860 + A37 1.88535 0.00051 0.00000 0.02316 0.02192 1.90726 + A38 2.02163 0.00047 0.00000 -0.05669 -0.05592 1.96571 + A39 1.88981 -0.00033 0.00000 0.04401 0.04343 1.93323 + A40 1.89221 0.00017 0.00000 -0.00082 -0.00016 1.89205 + A41 2.10640 0.00226 0.00000 0.01639 0.01629 2.12269 + A42 2.06455 -0.00404 0.00000 -0.01922 -0.01930 2.04525 + A43 2.11217 0.00178 0.00000 0.00259 0.00257 2.11474 + A44 2.07631 -0.00104 0.00000 -0.00147 -0.00147 2.07484 + A45 2.08694 0.00066 0.00000 0.00297 0.00293 2.08987 + A46 2.11992 0.00038 0.00000 -0.00144 -0.00149 2.11844 + A47 2.10165 -0.00011 0.00000 0.00052 0.00053 2.10218 + A48 2.08716 -0.00009 0.00000 -0.00107 -0.00107 2.08609 + A49 2.09438 0.00019 0.00000 0.00054 0.00054 2.09492 + A50 2.09603 0.00099 0.00000 0.00100 0.00099 2.09702 + A51 2.09395 -0.00046 0.00000 -0.00028 -0.00027 2.09367 + A52 2.09318 -0.00052 0.00000 -0.00070 -0.00070 2.09248 + A53 2.09786 -0.00047 0.00000 -0.00007 -0.00006 2.09780 + A54 2.09671 0.00031 0.00000 -0.00016 -0.00017 2.09653 + A55 2.08861 0.00016 0.00000 0.00024 0.00024 2.08885 + A56 2.08228 -0.00115 0.00000 -0.00250 -0.00251 2.07977 + A57 2.08705 0.00044 0.00000 -0.00101 -0.00108 2.08597 + A58 2.11337 0.00073 0.00000 0.00405 0.00398 2.11735 + A59 1.94597 -0.00006 0.00000 -0.00243 -0.00243 1.94354 + A60 1.94323 0.00000 0.00000 0.00162 0.00162 1.94485 + A61 1.91895 0.00115 0.00000 0.00147 0.00147 1.92042 + A62 1.89383 -0.00003 0.00000 0.00491 0.00491 1.89874 + A63 1.87149 -0.00054 0.00000 0.00058 0.00058 1.87207 + A64 1.88800 -0.00057 0.00000 -0.00630 -0.00630 1.88171 + A65 2.98089 -0.01737 0.00000 0.12507 0.12594 3.10683 + A66 2.98105 -0.00303 0.00000 -0.01650 -0.01648 2.96457 + D1 0.51860 0.00598 0.00000 0.02218 0.02208 0.54069 + D2 -2.66936 0.00577 0.00000 0.04565 0.04570 -2.62366 + D3 2.72616 0.00529 0.00000 -0.00945 -0.00922 2.71694 + D4 -0.46180 0.00508 0.00000 0.01402 0.01440 -0.44740 + D5 -1.56681 0.00195 0.00000 0.01152 0.01115 -1.55566 + D6 1.52842 0.00174 0.00000 0.03500 0.03476 1.56318 + D7 -0.90425 0.00385 0.00000 0.01990 0.01964 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0.09947 -1.27169 + D26 3.06062 -0.00297 0.00000 -0.02937 -0.02915 3.03147 + D27 0.03315 -0.00103 0.00000 0.00748 0.00777 0.04092 + D28 -0.28865 -0.00153 0.00000 -0.00864 -0.00892 -0.29758 + D29 2.96705 0.00041 0.00000 0.02822 0.02800 2.99505 + D30 -2.08454 0.00143 0.00000 -0.03820 -0.03797 -2.12251 + D31 2.12434 0.00175 0.00000 -0.01955 -0.01967 2.10467 + D32 0.05774 -0.00051 0.00000 -0.05860 -0.05877 -0.00103 + D33 1.24082 0.00092 0.00000 -0.04915 -0.04942 1.19140 + D34 -0.83348 0.00123 0.00000 -0.03050 -0.03112 -0.86460 + D35 -2.90008 -0.00103 0.00000 -0.06954 -0.07022 -2.97030 + D36 0.07360 0.00229 0.00000 0.12212 0.12235 0.19596 + D37 -3.12417 0.00177 0.00000 0.02135 0.02103 -3.10314 + D38 3.09670 0.00036 0.00000 0.08439 0.08470 -3.10178 + D39 -0.10107 -0.00016 0.00000 -0.01639 -0.01662 -0.11769 + D40 -2.21314 0.00056 0.00000 -0.07203 -0.07228 -2.28542 + D41 -0.09533 0.00048 0.00000 -0.06630 -0.06655 -0.16188 + D42 1.99679 0.00052 0.00000 -0.07217 -0.07242 1.92437 + D43 0.87251 0.00008 0.00000 -0.17179 -0.17155 0.70096 + D44 2.99032 -0.00001 0.00000 -0.16607 -0.16582 2.82450 + D45 -1.20075 0.00004 0.00000 -0.17193 -0.17169 -1.37243 + D46 2.89651 -0.00030 0.00000 -0.22714 -0.22605 2.67046 + D47 -0.23261 0.00017 0.00000 -0.20588 -0.20482 -0.43742 + D48 -0.07016 0.00062 0.00000 -0.08346 -0.08452 -0.15468 + D49 3.08391 0.00110 0.00000 -0.06219 -0.06329 3.02062 + D50 -2.60580 0.00080 0.00000 0.16364 0.16371 -2.44209 + D51 1.58093 0.00016 0.00000 0.16412 0.16438 1.74531 + D52 -0.46149 -0.00060 0.00000 0.10957 0.10921 -0.35228 + D53 -0.50100 0.00014 0.00000 0.16144 0.16128 -0.33972 + D54 -2.59746 -0.00050 0.00000 0.16192 0.16195 -2.43551 + D55 1.64331 -0.00126 0.00000 0.10738 0.10678 1.75009 + D56 1.63932 0.00007 0.00000 0.14419 0.14416 1.78348 + D57 -0.45714 -0.00057 0.00000 0.14467 0.14483 -0.31231 + D58 -2.49956 -0.00133 0.00000 0.09013 0.08966 -2.40989 + D59 0.68956 0.00154 0.00000 -0.12195 -0.12186 0.56770 + D60 2.84832 0.00078 0.00000 -0.17303 -0.17292 2.67539 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-0.01194 -0.01186 3.13086 + D79 0.00379 -0.00020 0.00000 -0.01139 -0.01134 -0.00755 + D80 -0.00611 0.00014 0.00000 0.00123 0.00121 -0.00490 + D81 -3.13880 -0.00007 0.00000 -0.00219 -0.00221 -3.14101 + D82 3.13280 0.00012 0.00000 0.00067 0.00069 3.13349 + D83 0.00012 -0.00009 0.00000 -0.00275 -0.00273 -0.00262 + D84 0.00851 -0.00013 0.00000 -0.00100 -0.00102 0.00749 + D85 -3.12851 -0.00029 0.00000 -0.00338 -0.00336 -3.13188 + D86 3.14119 0.00007 0.00000 0.00242 0.00241 -3.13959 + D87 0.00418 -0.00009 0.00000 0.00004 0.00006 0.00424 + D88 -0.00074 -0.00015 0.00000 -0.00335 -0.00330 -0.00404 + D89 -3.10857 -0.00066 0.00000 -0.02198 -0.02193 -3.13050 + D90 3.13630 0.00001 0.00000 -0.00098 -0.00097 3.13533 + D91 0.02847 -0.00050 0.00000 -0.01962 -0.01960 0.00887 + Item Value Threshold Converged? + Maximum Force 0.047341 0.000450 NO + RMS Force 0.005444 0.000300 NO + Maximum Displacement 0.884754 0.001800 NO + RMS Displacement 0.214996 0.001200 NO + Predicted change in Energy=-7.430663D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.316159 -0.582771 0.343245 + 2 6 0 2.529259 -0.776381 -1.171244 + 3 8 0 3.610169 -1.251052 -1.497475 + 4 8 0 1.589887 -0.466148 -1.971911 + 5 1 0 0.412267 -0.047596 -1.581500 + 6 1 0 3.294122 -0.378711 0.781671 + 7 7 0 1.349462 0.431998 0.748788 + 8 6 0 1.384761 1.675862 0.272022 + 9 6 0 0.434961 2.634957 0.519381 + 10 1 0 -0.313248 2.458892 1.281690 + 11 8 0 -0.460051 1.746853 -1.234404 + 12 7 0 -0.550433 0.513930 -1.263084 + 13 6 0 0.509484 0.007933 1.873128 + 14 1 0 -0.547570 0.035691 1.602270 + 15 1 0 0.652098 0.707031 2.700224 + 16 6 0 0.993456 -1.401625 2.200677 + 17 1 0 0.155138 -2.054067 2.437107 + 18 1 0 1.667079 -1.397745 3.056386 + 19 6 0 1.708777 -1.862086 0.931566 + 20 1 0 2.477709 -2.604053 1.130729 + 21 6 0 -1.609131 -0.119325 -0.600582 + 22 6 0 -2.466634 0.582596 0.244198 + 23 6 0 -3.467624 -0.110281 0.908758 + 24 6 0 -3.611523 -1.480950 0.732358 + 25 6 0 -2.752423 -2.170787 -0.120516 + 26 6 0 -1.747102 -1.497023 -0.788686 + 27 1 0 -2.347202 1.650327 0.362721 + 28 1 0 -4.140440 0.424615 1.565600 + 29 1 0 -4.395221 -2.013335 1.254100 + 30 1 0 -2.870514 -3.236279 -0.264446 + 31 1 0 -1.075144 -2.013674 -1.464105 + 32 1 0 0.996478 -2.285869 0.216635 + 33 6 0 0.509226 3.995339 -0.084554 + 34 1 0 0.370086 4.771968 0.667937 + 35 1 0 1.463610 4.157572 -0.583870 + 36 1 0 -0.283939 4.118857 -0.829568 + 37 1 0 2.154944 1.871995 -0.466626 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.541614 0.000000 + 3 O 2.347193 1.224788 0.000000 + 4 O 2.429201 1.272687 2.218716 0.000000 + 5 H 2.759685 2.276201 3.417885 1.309349 0.000000 + 6 H 1.090994 2.134721 2.460767 3.239487 3.741564 + 7 N 1.459014 2.557073 3.604046 2.875182 2.557066 + 8 C 2.444176 3.066983 4.080488 3.108941 2.711382 + 9 C 3.731447 4.345287 5.408393 4.142130 3.407390 + 10 H 4.128701 4.956180 6.072944 4.771132 3.873850 + 11 O 3.952653 3.912374 5.061949 3.105404 2.025207 + 12 N 3.464159 3.340335 4.525562 2.458446 1.159091 + 13 C 2.439989 3.736689 4.749764 4.021983 3.456442 + 14 H 3.188821 4.221222 5.343306 4.194679 3.326352 + 15 H 3.160385 4.551099 5.495903 4.907610 4.354324 + 16 C 2.422832 3.757588 4.532790 4.317561 4.059068 + 17 H 3.349475 4.504346 5.297453 4.900962 4.499027 + 18 H 2.906307 4.359163 4.953258 5.114450 4.990735 + 19 C 1.533520 2.504747 3.144662 3.223811 3.359883 + 20 H 2.175273 2.939749 3.165523 3.871077 4.261186 + 21 C 4.063679 4.228906 5.415377 3.497791 2.247976 + 22 C 4.923718 5.367424 6.582038 4.739869 3.466755 + 23 C 5.830540 6.382218 7.562174 5.831236 4.610735 + 24 C 6.007957 6.467559 7.561603 5.949585 4.857915 + 25 C 5.331735 5.562784 6.574535 5.018876 4.081382 + 26 C 4.315926 4.353497 5.409550 3.687576 2.718872 + 27 H 5.170497 5.658783 6.882485 5.042880 3.778573 + 28 H 6.648056 7.308734 8.500720 6.792944 5.554671 + 29 H 6.922340 7.440482 8.499324 6.972980 5.917491 + 30 H 5.857643 6.002577 6.889176 5.521254 4.762246 + 31 H 4.100602 3.822091 4.747090 3.123315 2.468124 + 32 H 2.158271 2.560114 3.292477 2.907448 2.929925 + 33 C 4.940355 5.294406 6.255942 4.963347 4.312258 + 34 H 5.706650 6.231275 7.173836 5.991208 5.318830 + 35 H 4.904817 5.081782 5.890297 4.829222 4.447923 + 36 H 5.499209 5.656340 6.666791 5.083153 4.290622 + 37 H 2.589934 2.765953 3.596353 2.837620 2.822180 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.107138 0.000000 + 8 C 2.850732 1.332572 0.000000 + 9 C 4.162426 2.396240 1.372287 0.000000 + 10 H 4.616831 2.675236 2.125042 1.082557 0.000000 + 11 O 4.761974 2.989353 2.382791 2.159985 2.619023 + 12 N 4.445046 2.768383 2.729764 2.940567 3.211699 + 13 C 3.015788 1.466129 2.472172 2.956254 2.652148 + 14 H 3.950153 2.117598 2.862450 2.982314 2.455520 + 15 H 3.440925 2.090469 2.715068 2.918925 2.452172 + 16 C 2.890154 2.365776 3.652910 4.408250 4.177991 + 17 H 3.924347 3.233783 4.484633 5.073748 4.682005 + 18 H 2.976579 2.962068 4.156855 4.921096 4.684537 + 19 C 2.176278 2.329235 3.613455 4.692110 4.783516 + 20 H 2.395938 3.261353 4.499954 5.656305 5.783221 + 21 C 5.100959 3.298185 3.598266 3.608143 3.445209 + 22 C 5.865091 3.852256 4.003654 3.564711 3.038741 + 23 C 6.768265 4.850152 5.209739 4.787287 4.085318 + 24 C 6.993232 5.317049 5.927919 5.775819 5.167470 + 25 C 6.370729 4.935144 5.662781 5.802073 5.417535 + 26 C 5.397275 3.958997 4.582670 4.852390 4.689527 + 27 H 6.009746 3.911355 3.733152 2.955413 2.373868 + 28 H 7.518816 5.550339 5.810922 5.187917 4.343534 + 29 H 7.875352 6.263894 6.926965 6.743669 6.055087 + 30 H 6.874794 5.682526 6.521066 6.783212 6.431573 + 31 H 5.177557 4.093522 4.762136 5.274884 5.303180 + 32 H 3.039027 2.791878 3.981098 4.962004 5.036118 + 33 C 5.257215 3.754711 2.504732 1.490266 2.214442 + 34 H 5.923886 4.449838 3.282102 2.143151 2.488767 + 35 H 5.078714 3.958397 2.626338 2.143278 3.085944 + 36 H 5.968813 4.330374 3.156943 2.130362 2.685843 + 37 H 2.814543 2.049298 1.085012 2.124303 3.081076 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.236564 0.000000 + 13 C 3.690610 3.348923 0.000000 + 14 H 3.313978 2.904992 1.091558 0.000000 + 15 H 4.218934 4.146225 1.092320 1.759376 0.000000 + 16 C 4.881125 4.248598 1.525900 2.190601 2.193742 + 17 H 5.320286 4.558931 2.166905 2.357507 2.817776 + 18 H 5.729228 5.218207 2.171648 3.012285 2.363708 + 19 C 4.734943 3.945374 2.412844 3.023657 3.293187 + 20 H 5.758009 4.962036 3.353735 4.042637 4.093830 + 21 C 2.281389 1.400273 3.259442 2.450203 4.085503 + 22 C 2.751024 2.438943 3.441066 2.413767 3.971654 + 23 C 4.133713 3.690060 4.094066 3.004827 4.566121 + 24 C 4.921244 4.163125 4.527785 3.527713 5.180562 + 25 C 4.673716 3.655398 4.400169 3.563414 5.275337 + 26 C 3.518223 2.387677 3.800307 3.082979 4.773522 + 27 H 2.474159 2.676382 3.624837 2.717021 3.917847 + 28 H 4.809740 4.571388 4.678675 3.614046 4.933109 + 29 H 5.984749 5.244586 5.340866 4.373117 5.913298 + 30 H 5.619854 4.521518 5.149615 4.425663 6.061993 + 31 H 3.817416 2.589307 4.211303 3.725706 5.265666 + 32 H 4.526570 3.524398 2.871003 3.113472 3.904390 + 33 C 2.705059 3.825182 4.442063 4.431816 4.311423 + 34 H 3.668699 4.765195 4.916091 4.913999 4.553398 + 35 H 3.152020 4.218273 4.915963 5.080743 4.832189 + 36 H 2.412740 3.640667 4.983350 4.759788 4.997615 + 37 H 2.728250 3.130136 3.414193 3.867289 3.693863 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.088282 0.000000 + 18 H 1.089046 1.760747 0.000000 + 19 C 1.527858 2.171936 2.175364 0.000000 + 20 H 2.189435 2.720927 2.412562 1.086939 0.000000 + 21 C 4.032964 4.010414 5.073590 4.048852 5.086606 + 22 C 4.442653 4.316773 5.377521 4.887024 5.948714 + 23 C 4.820567 4.386179 5.712709 5.464840 6.450981 + 24 C 4.834055 4.174011 5.768160 5.337653 6.204740 + 25 C 4.473384 3.874141 5.497481 4.593961 5.395147 + 26 C 4.056606 3.786101 5.143060 3.877581 4.770607 + 27 H 4.883901 4.928216 5.714982 5.395516 6.478375 + 28 H 5.485925 5.035413 6.266635 6.312238 7.291217 + 29 H 5.505274 4.701801 6.354421 6.114384 6.899372 + 30 H 4.936908 4.224996 5.915901 4.928363 5.563247 + 31 H 4.252568 4.090805 5.322968 3.675926 4.438972 + 32 H 2.172169 2.385808 3.050025 1.094572 1.769422 + 33 C 5.880814 6.563494 6.347556 6.064722 6.993126 + 34 H 6.391490 7.054851 6.741827 6.772907 7.685177 + 35 H 6.235336 7.030139 6.644878 6.212321 7.048958 + 36 H 6.425718 6.997781 7.024244 6.545548 7.527748 + 37 H 4.379514 5.276822 4.831234 4.012153 4.763478 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393434 0.000000 + 23 C 2.394198 1.386975 0.000000 + 24 C 2.764114 2.409833 1.389445 0.000000 + 25 C 2.397097 2.792098 2.411763 1.393313 0.000000 + 26 C 1.397308 2.430924 2.786497 2.406221 1.382419 + 27 H 2.145780 1.080908 2.157138 3.397063 3.872807 + 28 H 3.375758 2.138385 1.081775 2.145979 3.392004 + 29 H 3.845701 3.387950 2.145067 1.081587 2.147823 + 30 H 3.379272 3.873712 3.391875 2.150324 1.081635 + 31 H 2.149272 3.405166 3.870057 3.397273 2.154804 + 32 H 3.485821 4.496887 5.014023 4.706117 3.765790 + 33 C 4.656627 4.539893 5.801562 6.902004 6.975726 + 34 H 5.426895 5.077142 6.214690 7.413255 7.653337 + 35 H 5.266295 5.377078 6.690260 7.699504 7.618252 + 36 H 4.446432 4.292118 5.571646 6.698528 6.793805 + 37 H 4.260465 4.850444 6.118364 6.777311 6.367585 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.404655 0.000000 + 28 H 3.868259 2.482940 0.000000 + 29 H 3.384094 4.290846 2.470940 0.000000 + 30 H 2.135860 4.954404 4.285315 2.475137 0.000000 + 31 H 1.083810 4.287228 4.951808 4.290868 2.481391 + 32 H 3.026579 5.166737 5.962748 5.497365 4.011028 + 33 C 5.979369 3.722675 6.090359 7.870816 7.984441 + 34 H 6.775285 4.149874 6.328517 8.312164 8.689238 + 35 H 6.505771 4.658819 7.068279 8.705407 8.576462 + 36 H 5.803501 3.431071 5.852936 7.671251 7.817146 + 37 H 5.165265 4.583260 6.771759 7.807775 7.168722 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.681529 0.000000 + 33 C 6.365659 6.307274 0.000000 + 34 H 7.258046 7.099937 1.090301 0.000000 + 35 H 6.730851 6.509758 1.089259 1.772089 0.000000 + 36 H 6.215833 6.614720 1.095177 1.759779 1.765161 + 37 H 5.150423 4.369980 2.713477 3.589261 2.390721 + 36 37 + 36 H 0.000000 + 37 H 3.335906 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.060244 -0.979583 0.576917 + 2 6 0 2.453027 -1.130850 -0.906125 + 3 8 0 3.484866 -1.755228 -1.119591 + 4 8 0 1.693714 -0.636407 -1.799826 + 5 1 0 0.549724 -0.055078 -1.539562 + 6 1 0 2.986109 -0.955463 1.153510 + 7 7 0 1.210588 0.155302 0.921655 + 8 6 0 1.500319 1.399336 0.541939 + 9 6 0 0.681086 2.484319 0.728590 + 10 1 0 -0.185060 2.392863 1.371520 + 11 8 0 -0.081526 1.836404 -1.185611 + 12 7 0 -0.352229 0.636492 -1.312177 + 13 6 0 0.166131 -0.183663 1.893122 + 14 1 0 -0.825714 0.025255 1.488034 + 15 1 0 0.294692 0.442767 2.778685 + 16 6 0 0.380459 -1.666546 2.182072 + 17 1 0 -0.571691 -2.187821 2.259791 + 18 1 0 0.919468 -1.811603 3.117191 + 19 6 0 1.189695 -2.172862 0.989121 + 20 1 0 1.801818 -3.036633 1.235379 + 21 6 0 -1.577177 0.148539 -0.840829 + 22 6 0 -2.429206 0.936210 -0.069286 + 23 6 0 -3.606992 0.380176 0.407522 + 24 6 0 -3.930044 -0.939857 0.118199 + 25 6 0 -3.073486 -1.715473 -0.660292 + 26 6 0 -1.893841 -1.178800 -1.141438 + 27 1 0 -2.167711 1.964245 0.138381 + 28 1 0 -4.277063 0.982866 1.005859 + 29 1 0 -4.850839 -1.365315 0.493635 + 30 1 0 -3.329748 -2.740280 -0.892748 + 31 1 0 -1.219234 -1.762459 -1.756979 + 32 1 0 0.529540 -2.442522 0.158720 + 33 6 0 1.044480 3.843216 0.236416 + 34 1 0 0.919606 4.594602 1.016532 + 35 1 0 2.073177 3.875412 -0.120279 + 36 1 0 0.392155 4.127557 -0.596071 + 37 1 0 2.387661 1.505931 -0.073294 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4943317 0.3434781 0.2775598 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1542.4295566852 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1542.4268161005 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1542.4195242043 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 46160 LenP2D= 94537. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.12D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.998728 -0.027467 0.040092 0.013407 Ang= -5.78 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20248812. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 935. + Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 927 346. + Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 935. + Iteration 1 A^-1*A deviation from orthogonality is 3.41D-14 for 1046 977. + Error on total polarization charges = 0.04318 + SCF Done: E(RM062X) = -879.400069317 A.U. after 15 cycles + NFock= 15 Conv=0.60D-08 -V/T= 2.0047 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.58 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 46160 LenP2D= 94537. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001949197 -0.008235587 0.000320409 + 2 6 0.007720652 0.004925590 -0.000007937 + 3 8 -0.000839729 -0.001595897 0.001029115 + 4 8 -0.001951671 -0.002328795 -0.001066815 + 5 1 0.003865419 -0.000652832 -0.004119247 + 6 1 -0.000611467 0.001161385 0.000651444 + 7 7 -0.004566265 0.006394951 -0.009668143 + 8 6 0.005141849 0.002013873 0.007787607 + 9 6 0.002775886 0.001101544 -0.001474763 + 10 1 -0.001143902 -0.001514980 -0.000674134 + 11 8 -0.003061896 0.000026526 0.000160504 + 12 7 -0.007660870 -0.000975312 0.004286178 + 13 6 0.001829142 0.004724683 0.003765699 + 14 1 0.002018863 -0.000843170 -0.000629255 + 15 1 -0.000388460 -0.000744582 -0.000072186 + 16 6 -0.003435446 -0.003146709 -0.000817290 + 17 1 0.000281103 0.000032613 0.001390379 + 18 1 0.001241223 0.001221334 -0.001211882 + 19 6 0.003127464 -0.002321593 0.000702152 + 20 1 -0.000356334 -0.000769048 -0.001120103 + 21 6 -0.001377709 -0.000932306 -0.002159674 + 22 6 -0.001919986 0.000500380 -0.002492511 + 23 6 -0.000571314 -0.000465751 0.000009300 + 24 6 0.000143562 0.000490528 0.000168202 + 25 6 0.000137561 -0.000241439 0.000163493 + 26 6 0.000723133 0.000796638 0.000996187 + 27 1 -0.000274273 -0.000169134 -0.000382079 + 28 1 0.000020747 -0.000090743 0.000145912 + 29 1 -0.000076232 0.000025568 -0.000040199 + 30 1 -0.000098717 0.000013299 0.000023805 + 31 1 0.000011300 0.000286346 0.000688357 + 32 1 0.000480000 0.001432426 0.001561626 + 33 6 0.000055656 -0.000098508 0.000985740 + 34 1 0.000715618 0.000174047 0.000167080 + 35 1 -0.000082630 -0.000040332 -0.000319648 + 36 1 -0.000076252 0.000020837 0.000773845 + 37 1 0.000153174 -0.000175848 0.000478832 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009668143 RMS 0.002465526 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.037479500 RMS 0.004997472 + Search for a saddle point. + Step number 8 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 + ITU= 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.17772 -0.00339 0.00215 0.00425 0.00804 + Eigenvalues --- 0.00946 0.01654 0.01689 0.01793 0.01849 + Eigenvalues --- 0.01884 0.02025 0.02170 0.02204 0.02333 + Eigenvalues --- 0.02350 0.02413 0.02486 0.02685 0.02872 + Eigenvalues --- 0.02912 0.03147 0.03263 0.03611 0.03956 + Eigenvalues --- 0.04028 0.04258 0.04443 0.04829 0.04888 + Eigenvalues --- 0.05134 0.05439 0.05540 0.05591 0.05836 + Eigenvalues --- 0.06145 0.06240 0.07021 0.07288 0.08140 + Eigenvalues --- 0.09050 0.09448 0.10463 0.10586 0.10853 + Eigenvalues --- 0.11193 0.11411 0.11953 0.12062 0.12332 + Eigenvalues --- 0.13195 0.14077 0.14303 0.14606 0.15453 + Eigenvalues --- 0.17220 0.17922 0.18529 0.18861 0.18952 + Eigenvalues --- 0.19348 0.20033 0.21104 0.21392 0.22453 + Eigenvalues --- 0.23841 0.24129 0.26935 0.27121 0.27611 + Eigenvalues --- 0.28258 0.29212 0.29992 0.31139 0.32087 + Eigenvalues --- 0.32713 0.32847 0.32935 0.33162 0.33238 + Eigenvalues --- 0.33491 0.33821 0.34119 0.34220 0.34415 + Eigenvalues --- 0.34863 0.35424 0.35565 0.35612 0.35706 + Eigenvalues --- 0.35740 0.35827 0.36707 0.41071 0.41841 + Eigenvalues --- 0.44167 0.45371 0.46721 0.50671 0.51774 + Eigenvalues --- 0.54302 0.62274 0.79044 1.08455 2.54409 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D24 + 1 -0.44694 -0.28876 -0.28274 0.25721 0.22382 + D26 D39 A2 R8 D7 + 1 0.20945 0.17952 0.14373 0.13636 -0.13444 + RFO step: Lambda0=2.553677274D-03 Lambda=-1.04284229D-02. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.21159181 RMS(Int)= 0.01103115 + Iteration 2 RMS(Cart)= 0.02261270 RMS(Int)= 0.00074670 + Iteration 3 RMS(Cart)= 0.00027183 RMS(Int)= 0.00074075 + Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00074075 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91323 0.00168 0.00000 0.00266 0.00267 2.91590 + R2 2.06168 -0.00007 0.00000 0.00092 0.00092 2.06260 + R3 2.75714 0.00189 0.00000 0.02666 0.02704 2.78417 + R4 2.89793 0.00000 0.00000 -0.01253 -0.01236 2.88557 + R5 2.31451 -0.00040 0.00000 -0.00201 -0.00201 2.31251 + R6 2.40503 0.01015 0.00000 0.00210 0.00211 2.40714 + R7 2.47431 0.00803 0.00000 0.13943 0.13941 2.61372 + R8 2.19036 0.01168 0.00000 -0.00665 -0.00663 2.18374 + R9 2.51820 -0.00118 0.00000 -0.02566 -0.02566 2.49254 + R10 2.77058 0.00022 0.00000 0.00889 0.00886 2.77944 + R11 2.59325 -0.00193 0.00000 0.03068 0.03068 2.62392 + R12 2.05037 -0.00025 0.00000 -0.00114 -0.00114 2.04924 + R13 2.04574 0.00056 0.00000 0.00178 0.00178 2.04752 + R14 2.81619 -0.00057 0.00000 -0.00208 -0.00208 2.81411 + R15 2.33677 -0.00019 0.00000 0.03615 0.03615 2.37292 + R16 2.64613 0.00102 0.00000 -0.00535 -0.00535 2.64079 + R17 2.06275 -0.00182 0.00000 -0.00802 -0.00802 2.05473 + R18 2.06419 -0.00058 0.00000 -0.00316 -0.00316 2.06102 + R19 2.88353 0.00269 0.00000 0.00965 0.00925 2.89278 + R20 2.05655 0.00007 0.00000 0.00004 0.00004 2.05659 + R21 2.05800 -0.00018 0.00000 -0.00213 -0.00213 2.05587 + R22 2.88723 0.00102 0.00000 0.00754 0.00743 2.89466 + R23 2.05402 0.00007 0.00000 0.00056 0.00056 2.05457 + R24 2.06844 -0.00189 0.00000 -0.00663 -0.00663 2.06181 + R25 2.63321 0.00025 0.00000 0.00123 0.00126 2.63447 + R26 2.64053 -0.00107 0.00000 -0.00077 -0.00075 2.63978 + R27 2.62100 0.00040 0.00000 -0.00002 -0.00002 2.62098 + R28 2.04262 -0.00024 0.00000 -0.00048 -0.00048 2.04214 + R29 2.62567 -0.00065 0.00000 -0.00076 -0.00079 2.62489 + R30 2.04426 0.00003 0.00000 0.00033 0.00033 2.04458 + R31 2.63298 -0.00001 0.00000 -0.00166 -0.00169 2.63129 + R32 2.04390 0.00002 0.00000 0.00010 0.00010 2.04400 + R33 2.61239 0.00027 0.00000 0.00161 0.00161 2.61401 + R34 2.04399 -0.00001 0.00000 0.00033 0.00033 2.04433 + R35 2.04810 -0.00056 0.00000 -0.00021 -0.00021 2.04790 + R36 2.06037 0.00014 0.00000 -0.00106 -0.00106 2.05931 + R37 2.05840 0.00007 0.00000 -0.00004 -0.00004 2.05836 + R38 2.06959 -0.00047 0.00000 -0.00176 -0.00176 2.06783 + A1 1.86959 -0.00055 0.00000 -0.00193 -0.00341 1.86618 + A2 2.03981 0.00493 0.00000 -0.04843 -0.04983 1.98998 + A3 1.90379 -0.00309 0.00000 0.03910 0.04067 1.94445 + A4 1.93065 -0.00629 0.00000 -0.02159 -0.02204 1.90861 + A5 1.93575 0.00135 0.00000 0.00265 0.00219 1.93794 + A6 1.78356 0.00380 0.00000 0.03398 0.03417 1.81773 + A7 2.01788 -0.01144 0.00000 0.00957 0.00848 2.02636 + A8 2.07762 0.02139 0.00000 -0.03975 -0.04083 2.03679 + A9 2.18744 -0.01003 0.00000 0.02840 0.02725 2.21468 + A10 2.15818 0.03748 0.00000 -0.01352 -0.01349 2.14469 + A11 2.13202 -0.00017 0.00000 0.04391 0.04215 2.17417 + A12 1.97315 -0.00174 0.00000 -0.03047 -0.03220 1.94096 + A13 2.16462 0.00127 0.00000 -0.02764 -0.02784 2.13678 + A14 2.17676 0.00083 0.00000 -0.04812 -0.04890 2.12786 + A15 2.01651 -0.00049 0.00000 0.02215 0.02136 2.03787 + A16 2.08022 -0.00010 0.00000 0.01682 0.01604 2.09626 + A17 2.08475 -0.00136 0.00000 -0.02301 -0.02580 2.05895 + A18 2.12993 0.00096 0.00000 -0.00001 -0.00292 2.12701 + A19 2.05813 0.00036 0.00000 0.00381 0.00063 2.05877 + A20 2.01384 0.00343 0.00000 -0.04245 -0.04320 1.97064 + A21 2.13986 0.00227 0.00000 0.06085 0.05994 2.19981 + A22 2.08885 -0.00529 0.00000 -0.00042 -0.00143 2.08743 + A23 1.93603 -0.00046 0.00000 -0.00556 -0.00548 1.93054 + A24 1.89732 0.00071 0.00000 -0.00032 0.00074 1.89807 + A25 1.82357 -0.00024 0.00000 0.02029 0.01859 1.84216 + A26 1.87344 0.00035 0.00000 -0.00027 -0.00057 1.87287 + A27 1.96481 0.00107 0.00000 -0.00168 -0.00142 1.96339 + A28 1.96846 -0.00146 0.00000 -0.01238 -0.01181 1.95665 + A29 1.93491 0.00070 0.00000 -0.02100 -0.02053 1.91438 + A30 1.94074 -0.00240 0.00000 0.00699 0.00763 1.94837 + A31 1.82202 0.00244 0.00000 0.02507 0.02309 1.84511 + A32 1.88379 0.00062 0.00000 -0.00120 -0.00154 1.88225 + A33 1.93952 0.00026 0.00000 -0.00548 -0.00432 1.93521 + A34 1.94352 -0.00164 0.00000 -0.00430 -0.00441 1.93911 + A35 1.82625 -0.00242 0.00000 0.00097 -0.00146 1.82479 + A36 1.93860 0.00199 0.00000 -0.01745 -0.01697 1.92164 + A37 1.90726 -0.00047 0.00000 0.01881 0.01951 1.92677 + A38 1.96571 0.00018 0.00000 -0.01171 -0.01153 1.95418 + A39 1.93323 0.00121 0.00000 0.01365 0.01448 1.94771 + A40 1.89205 -0.00049 0.00000 -0.00312 -0.00334 1.88871 + A41 2.12269 0.00024 0.00000 0.00542 0.00520 2.12789 + A42 2.04525 0.00026 0.00000 0.00284 0.00262 2.04787 + A43 2.11474 -0.00049 0.00000 -0.00724 -0.00732 2.10742 + A44 2.07484 0.00036 0.00000 0.00354 0.00358 2.07842 + A45 2.08987 -0.00022 0.00000 -0.00144 -0.00150 2.08837 + A46 2.11844 -0.00015 0.00000 -0.00222 -0.00227 2.11616 + A47 2.10218 -0.00017 0.00000 0.00163 0.00164 2.10381 + A48 2.08609 0.00018 0.00000 -0.00085 -0.00085 2.08524 + A49 2.09492 -0.00001 0.00000 -0.00079 -0.00080 2.09412 + A50 2.09702 -0.00010 0.00000 -0.00302 -0.00304 2.09398 + A51 2.09367 0.00002 0.00000 0.00123 0.00124 2.09491 + A52 2.09248 0.00008 0.00000 0.00178 0.00179 2.09427 + A53 2.09780 0.00002 0.00000 0.00026 0.00027 2.09807 + A54 2.09653 -0.00011 0.00000 -0.00095 -0.00096 2.09558 + A55 2.08885 0.00009 0.00000 0.00069 0.00069 2.08953 + A56 2.07977 0.00037 0.00000 0.00481 0.00485 2.08461 + A57 2.08597 -0.00030 0.00000 -0.00434 -0.00440 2.08157 + A58 2.11735 -0.00006 0.00000 -0.00029 -0.00035 2.11700 + A59 1.94354 0.00009 0.00000 -0.00406 -0.00406 1.93948 + A60 1.94485 0.00009 0.00000 0.00353 0.00353 1.94837 + A61 1.92042 -0.00019 0.00000 -0.00271 -0.00271 1.91771 + A62 1.89874 -0.00021 0.00000 -0.00078 -0.00078 1.89796 + A63 1.87207 0.00008 0.00000 0.00383 0.00382 1.87589 + A64 1.88171 0.00014 0.00000 0.00036 0.00036 1.88207 + A65 3.10683 0.02568 0.00000 0.11964 0.11859 3.22542 + A66 2.96457 0.01626 0.00000 -0.00488 -0.00480 2.95977 + D1 0.54069 -0.00374 0.00000 0.02031 0.01987 0.56056 + D2 -2.62366 -0.00781 0.00000 -0.06060 -0.06062 -2.68429 + D3 2.71694 -0.00903 0.00000 -0.04525 -0.04476 2.67218 + D4 -0.44740 -0.01310 0.00000 -0.12616 -0.12526 -0.57266 + D5 -1.55566 -0.00332 0.00000 -0.00351 -0.00414 -1.55980 + D6 1.56318 -0.00739 0.00000 -0.08442 -0.08463 1.47854 + D7 -0.88461 -0.00353 0.00000 -0.01379 -0.01553 -0.90014 + D8 2.42564 0.00030 0.00000 0.07822 0.07752 2.50316 + D9 1.26047 -0.00579 0.00000 -0.07229 -0.07276 1.18770 + D10 -1.71246 -0.00196 0.00000 0.01972 0.02028 -1.69218 + D11 -2.96104 -0.00497 0.00000 -0.06043 -0.06196 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-0.06426 -0.06474 2.93031 + D30 -2.12251 -0.00080 0.00000 -0.09403 -0.09225 -2.21476 + D31 2.10467 -0.00139 0.00000 -0.09025 -0.08882 2.01586 + D32 -0.00103 0.00009 0.00000 -0.08672 -0.08560 -0.08663 + D33 1.19140 0.00328 0.00000 -0.00804 -0.00941 1.18199 + D34 -0.86460 0.00269 0.00000 -0.00426 -0.00597 -0.87057 + D35 -2.97030 0.00417 0.00000 -0.00072 -0.00276 -2.97306 + D36 0.19596 -0.00204 0.00000 0.12655 0.12571 0.32167 + D37 -3.10314 -0.00236 0.00000 -0.01800 -0.01729 -3.12043 + D38 -3.10178 -0.00021 0.00000 0.05563 0.05492 -3.04686 + D39 -0.11769 -0.00054 0.00000 -0.08892 -0.08808 -0.20578 + D40 -2.28542 0.00083 0.00000 -0.00832 -0.00805 -2.29348 + D41 -0.16188 0.00068 0.00000 -0.00969 -0.00944 -0.17132 + D42 1.92437 0.00079 0.00000 -0.00877 -0.00851 1.91586 + D43 0.70096 0.00036 0.00000 -0.15307 -0.15332 0.54764 + D44 2.82450 0.00021 0.00000 -0.15444 -0.15470 2.66980 + D45 -1.37243 0.00032 0.00000 -0.15352 -0.15378 -1.52621 + D46 2.67046 0.00482 0.00000 0.22578 0.22516 2.89562 + 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-0.00008 0.00000 -0.00007 -0.00007 3.13343 + D83 -0.00262 0.00002 0.00000 0.00082 0.00082 -0.00180 + D84 0.00749 0.00002 0.00000 0.00085 0.00085 0.00833 + D85 -3.13188 0.00008 0.00000 -0.00133 -0.00135 -3.13323 + D86 -3.13959 -0.00009 0.00000 -0.00004 -0.00004 -3.13963 + D87 0.00424 -0.00003 0.00000 -0.00223 -0.00223 0.00200 + D88 -0.00404 0.00021 0.00000 -0.00190 -0.00191 -0.00596 + D89 -3.13050 -0.00013 0.00000 -0.01554 -0.01557 3.13711 + D90 3.13533 0.00015 0.00000 0.00027 0.00027 3.13560 + D91 0.00887 -0.00019 0.00000 -0.01337 -0.01339 -0.00452 + Item Value Threshold Converged? + Maximum Force 0.037480 0.000450 NO + RMS Force 0.004997 0.000300 NO + Maximum Displacement 0.941156 0.001800 NO + RMS Displacement 0.215216 0.001200 NO + Predicted change in Energy=-7.015046D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.413901 -0.605267 0.264918 + 2 6 0 2.576036 -0.743126 -1.263364 + 3 8 0 3.643069 -1.198513 -1.652681 + 4 8 0 1.550942 -0.483175 -1.973421 + 5 1 0 0.349237 -0.063791 -1.432085 + 6 1 0 3.404011 -0.391425 0.671469 + 7 7 0 1.477894 0.455922 0.675339 + 8 6 0 1.530322 1.704477 0.253313 + 9 6 0 0.527710 2.620193 0.543525 + 10 1 0 -0.144318 2.395180 1.363111 + 11 8 0 -0.565191 1.705709 -1.159037 + 12 7 0 -0.642372 0.452537 -1.139695 + 13 6 0 0.708971 0.056749 1.863918 + 14 1 0 -0.357708 0.168216 1.684957 + 15 1 0 0.970469 0.719646 2.689565 + 16 6 0 1.107615 -1.394816 2.142076 + 17 1 0 0.216128 -1.990519 2.328596 + 18 1 0 1.750267 -1.473761 3.016336 + 19 6 0 1.831259 -1.875433 0.880443 + 20 1 0 2.628023 -2.578217 1.111393 + 21 6 0 -1.742324 -0.162053 -0.535350 + 22 6 0 -2.774643 0.576473 0.041205 + 23 6 0 -3.833976 -0.094389 0.634018 + 24 6 0 -3.871117 -1.482854 0.647719 + 25 6 0 -2.840483 -2.212210 0.060637 + 26 6 0 -1.773154 -1.558609 -0.528479 + 27 1 0 -2.747146 1.656007 0.000480 + 28 1 0 -4.638479 0.472504 1.083481 + 29 1 0 -4.703126 -1.997573 1.108991 + 30 1 0 -2.871750 -3.293566 0.063632 + 31 1 0 -0.959670 -2.108723 -0.986763 + 32 1 0 1.144460 -2.355973 0.182010 + 33 6 0 0.574976 4.022371 0.044257 + 34 1 0 0.377719 4.732069 0.847343 + 35 1 0 1.540621 4.257610 -0.401422 + 36 1 0 -0.192573 4.170734 -0.721403 + 37 1 0 2.275332 1.934254 -0.500417 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.543028 0.000000 + 3 O 2.353716 1.223726 0.000000 + 4 O 2.402033 1.273802 2.234183 0.000000 + 5 H 2.726876 2.334223 3.490786 1.383121 0.000000 + 6 H 1.091481 2.133732 2.471884 3.230747 3.723430 + 7 N 1.473322 2.530257 3.583966 2.811258 2.446468 + 8 C 2.473008 3.063427 4.064955 3.121633 2.713356 + 9 C 3.746857 4.332713 5.395489 4.124672 3.337463 + 10 H 4.093067 4.914027 6.029422 4.721364 3.755430 + 11 O 4.030291 3.984342 5.136890 3.151580 2.010439 + 12 N 3.526002 3.435557 4.621052 2.526121 1.155585 + 13 C 2.429373 3.729024 4.748798 3.965552 3.317766 + 14 H 3.208832 4.257933 5.386464 4.177438 3.204614 + 15 H 3.117339 4.510342 5.447680 4.850481 4.241191 + 16 C 2.419399 3.765365 4.568067 4.238507 3.888623 + 17 H 3.317815 4.475190 5.312416 4.749859 4.227614 + 18 H 2.960573 4.419451 5.045610 5.091037 4.872304 + 19 C 1.526978 2.536280 3.187097 3.187710 3.290322 + 20 H 2.157522 3.001622 3.251770 3.881415 4.240812 + 21 C 4.255711 4.417678 5.596886 3.607876 2.277810 + 22 C 5.326119 5.663303 6.870724 4.887971 3.512712 + 23 C 6.279585 6.716336 7.896472 5.995601 4.665725 + 24 C 6.357527 6.764999 7.863567 6.104790 4.914338 + 25 C 5.498412 5.766269 6.782291 5.139218 4.125316 + 26 C 4.366894 4.485590 5.543371 3.780744 2.748732 + 27 H 5.640894 5.974061 7.191388 5.190948 3.820672 + 28 H 7.181065 7.683401 8.880479 6.968996 5.611862 + 29 H 7.300893 7.758086 8.827474 7.134986 5.976868 + 30 H 5.933428 6.159873 7.055342 5.622107 4.800351 + 31 H 3.899751 3.800339 4.738895 3.149456 2.468460 + 32 H 2.164099 2.596110 3.308905 2.884178 2.914066 + 33 C 4.984513 5.331423 6.288912 5.032244 4.350547 + 34 H 5.742161 6.266214 7.216954 6.044165 5.310073 + 35 H 4.985399 5.179033 5.979566 4.994630 4.599583 + 36 H 5.529622 5.666122 6.663951 5.125063 4.327797 + 37 H 2.655956 2.800156 3.607304 2.922062 2.927461 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.104267 0.000000 + 8 C 2.842248 1.318994 0.000000 + 9 C 4.166452 2.367339 1.388521 0.000000 + 10 H 4.564447 2.620177 2.124416 1.083501 0.000000 + 11 O 4.848019 3.016803 2.527035 2.220232 2.648345 + 12 N 4.512849 2.791037 2.868523 2.983463 3.207173 + 13 C 2.980945 1.470816 2.446155 2.889210 2.539127 + 14 H 3.935846 2.114601 2.823891 2.845879 2.260197 + 15 H 3.351017 2.093832 2.686755 2.900621 2.410320 + 16 C 2.905669 2.390325 3.654001 4.360270 4.066718 + 17 H 3.932654 3.210979 4.436993 4.954012 4.505157 + 18 H 3.066712 3.046002 4.217092 4.936588 4.614250 + 19 C 2.172441 2.366886 3.646863 4.692911 4.730117 + 20 H 2.361727 3.273979 4.503634 5.635358 5.699467 + 21 C 5.290916 3.495349 3.849174 3.749389 3.563316 + 22 C 6.285684 4.301247 4.455345 3.915948 3.460309 + 23 C 7.244176 5.340460 5.670674 5.138234 4.510333 + 24 C 7.356581 5.689599 6.284121 6.016272 5.425861 + 25 C 6.533152 5.113234 5.872094 5.910162 5.494887 + 26 C 5.441069 4.009591 4.708703 4.889331 4.675860 + 27 H 6.517586 4.443714 4.285207 3.456766 3.029497 + 28 H 8.099245 6.129997 6.345159 5.620821 4.896157 + 29 H 8.276280 6.664285 7.300221 7.000368 6.335896 + 30 H 6.940971 5.775140 6.662931 6.838068 6.441224 + 31 H 4.973988 3.909182 4.719994 5.188133 5.145080 + 32 H 3.033907 2.874248 4.079366 5.027256 5.062549 + 33 C 5.280003 3.732705 2.515755 1.489163 2.214613 + 34 H 5.953113 4.418756 3.293581 2.138883 2.449406 + 35 H 5.122191 3.951732 2.635767 2.144772 3.069404 + 36 H 5.974011 4.305947 3.162414 2.126741 2.738635 + 37 H 2.838312 2.050311 1.084410 2.148141 3.088672 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.255696 0.000000 + 13 C 3.671622 3.317298 0.000000 + 14 H 3.239635 2.853162 1.087316 0.000000 + 15 H 4.259379 4.163632 1.090645 1.754243 0.000000 + 16 C 4.827927 4.152733 1.530794 2.190707 2.188493 + 17 H 5.141610 4.328347 2.156416 2.324585 2.836252 + 18 H 5.736210 5.167972 2.180556 2.985333 2.350723 + 19 C 4.767287 3.952120 2.441328 3.100858 3.278463 + 20 H 5.805471 4.994833 3.345460 4.097128 4.014226 + 21 C 2.294159 1.397444 3.437035 2.637424 4.305429 + 22 C 2.756344 2.440587 3.965849 2.951299 4.589136 + 23 C 4.140091 3.692089 4.708913 3.641136 5.288726 + 24 C 4.935631 4.167179 4.982643 4.018201 5.697465 + 25 C 4.691977 3.656961 4.582425 3.803815 5.480000 + 26 C 3.537309 2.386831 3.807084 3.143996 4.803511 + 27 H 2.471412 2.679255 4.239666 3.280304 4.682799 + 28 H 4.810546 4.572940 5.420070 4.333516 5.839596 + 29 H 5.998396 5.248747 5.837889 4.889277 6.486230 + 30 H 5.639848 4.522324 5.223716 4.575263 6.145246 + 31 H 3.838644 2.585366 3.949685 3.561586 5.023992 + 32 H 4.606363 3.581537 2.973162 3.299528 3.972094 + 33 C 2.848652 3.953149 4.365235 4.291423 4.249948 + 34 H 3.751465 4.827349 4.796015 4.698000 4.454735 + 35 H 3.394203 4.448492 4.844650 4.967874 4.732490 + 36 H 2.531149 3.768591 4.941815 4.673114 4.989727 + 37 H 2.924822 3.334240 3.401263 3.850669 3.654301 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.088302 0.000000 + 18 H 1.087917 1.758865 0.000000 + 19 C 1.531787 2.172335 2.174842 0.000000 + 20 H 2.185037 2.764816 2.370461 1.087233 0.000000 + 21 C 4.100057 3.921863 5.151043 4.208401 5.258284 + 22 C 4.834414 4.557008 5.790481 5.284931 6.347139 + 23 C 5.327727 4.782285 6.225903 5.943714 6.939360 + 24 C 5.198907 4.448443 6.100032 5.720610 6.607090 + 25 C 4.537400 3.812566 5.509668 4.755068 5.580556 + 26 C 3.931605 3.508086 4.998740 3.882941 4.806156 + 27 H 5.362195 5.243879 6.254402 5.848692 6.932187 + 28 H 6.133931 5.584264 6.952694 6.885604 7.880973 + 29 H 5.932562 5.068190 6.749713 6.539522 7.354108 + 30 H 4.874478 4.045119 5.778685 4.979617 5.644204 + 31 H 3.817455 3.519670 4.875626 3.366031 4.182609 + 32 H 2.183354 2.367105 3.029637 1.091063 1.764682 + 33 C 5.833563 6.442191 6.357832 6.087819 6.994394 + 34 H 6.304585 6.885740 6.715708 6.765571 7.653357 + 35 H 6.213436 6.945963 6.676349 6.272309 7.085167 + 36 H 6.392601 6.886986 7.043127 6.574036 7.540773 + 37 H 4.407838 5.258087 4.925221 4.076479 4.804656 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.394101 0.000000 + 23 C 2.397291 1.386964 0.000000 + 24 C 2.770546 2.410590 1.389029 0.000000 + 25 C 2.400894 2.789527 2.408518 1.392420 0.000000 + 26 C 1.396913 2.426128 2.782504 2.406373 1.383272 + 27 H 2.145256 1.080652 2.155564 3.396274 3.869810 + 28 H 3.378016 2.137997 1.081948 2.145265 3.389202 + 29 H 3.852186 3.388941 2.145490 1.081640 2.148152 + 30 H 3.382418 3.871322 3.389093 2.149085 1.081812 + 31 H 2.146123 3.400165 3.866019 3.397024 2.155276 + 32 H 3.696135 4.896778 5.486702 5.112263 3.989382 + 33 C 4.818219 4.805639 6.060890 7.102071 7.108841 + 34 H 5.509887 5.277899 6.409257 7.531117 7.694071 + 35 H 5.507185 5.689305 6.992733 7.958677 7.827268 + 36 H 4.605366 4.490809 5.769597 6.882532 6.954494 + 37 H 4.531808 5.257297 6.536511 7.125565 6.609047 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.400326 0.000000 + 28 H 3.864444 2.480063 0.000000 + 29 H 3.385075 4.289906 2.471054 0.000000 + 30 H 2.137191 4.951544 4.283072 2.475139 0.000000 + 31 H 1.083700 4.282862 4.947957 4.291620 2.482586 + 32 H 3.106936 5.592274 6.500409 5.931442 4.125899 + 33 C 6.081865 4.078981 6.392312 8.076617 8.087226 + 34 H 6.789092 4.465883 6.584975 8.436321 8.693910 + 35 H 6.695196 5.031382 7.396839 8.966216 8.758170 + 36 H 5.946497 3.656612 6.058101 7.857699 7.969319 + 37 H 5.347066 5.055057 7.241977 8.169965 7.358037 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.419613 0.000000 + 33 C 6.403784 6.405198 0.000000 + 34 H 7.207564 7.160369 1.089738 0.000000 + 35 H 6.864712 6.651076 1.089237 1.771120 0.000000 + 36 H 6.331701 6.723222 1.094248 1.761049 1.764623 + 37 H 5.200714 4.488944 2.747383 3.639390 2.438767 + 36 37 + 36 H 0.000000 + 37 H 3.337849 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.208894 -0.966097 0.474800 + 2 6 0 2.517264 -1.079201 -1.032864 + 3 8 0 3.548361 -1.668056 -1.328824 + 4 8 0 1.621317 -0.656477 -1.833588 + 5 1 0 0.436048 -0.088912 -1.402276 + 6 1 0 3.168327 -0.905874 0.991707 + 7 7 0 1.387155 0.203222 0.832731 + 8 6 0 1.655423 1.444180 0.475237 + 9 6 0 0.761434 2.482523 0.700224 + 10 1 0 -0.020777 2.329554 1.434199 + 11 8 0 -0.252726 1.782477 -1.146623 + 12 7 0 -0.501847 0.552578 -1.191993 + 13 6 0 0.445324 -0.119614 1.915335 + 14 1 0 -0.570054 0.145987 1.631225 + 15 1 0 0.702727 0.474744 2.792825 + 16 6 0 0.609234 -1.620519 2.167819 + 17 1 0 -0.370229 -2.090391 2.233205 + 18 1 0 1.135342 -1.815328 3.099926 + 19 6 0 1.394436 -2.159772 0.968220 + 20 1 0 2.057674 -2.974191 1.249135 + 21 6 0 -1.734941 0.080704 -0.734104 + 22 6 0 -2.713750 0.939232 -0.235725 + 23 6 0 -3.913266 0.406311 0.212409 + 24 6 0 -4.140810 -0.962933 0.159511 + 25 6 0 -3.161253 -1.811832 -0.349089 + 26 6 0 -1.956625 -1.297228 -0.793494 + 27 1 0 -2.534896 2.004923 -0.224617 + 28 1 0 -4.677264 1.066809 0.600557 + 29 1 0 -5.080783 -1.369308 0.507728 + 30 1 0 -3.339931 -2.877657 -0.398157 + 31 1 0 -1.180528 -1.942117 -1.188711 + 32 1 0 0.729237 -2.517740 0.180954 + 33 6 0 1.054052 3.878563 0.272380 + 34 1 0 0.868643 4.584383 1.081682 + 35 1 0 2.085750 3.989111 -0.059005 + 36 1 0 0.402542 4.156344 -0.561737 + 37 1 0 2.502920 1.589619 -0.185476 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.5004848 0.3177170 0.2581506 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1520.7297682589 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1520.7270596692 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1520.7196166708 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45772 LenP2D= 93356. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.31D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999723 0.007919 -0.020214 -0.009067 Ang= 2.70 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20908800. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2635. + Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 1869 724. + Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2635. + Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1963 1508. + Error on total polarization charges = 0.04365 + SCF Done: E(RM062X) = -879.397380864 A.U. after 15 cycles + NFock= 15 Conv=0.78D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.67 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45772 LenP2D= 93356. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.004082358 0.010201838 -0.004042903 + 2 6 -0.005987907 -0.007381166 0.004390073 + 3 8 0.001376783 0.002289606 -0.002350180 + 4 8 -0.001291699 0.002983999 0.000960024 + 5 1 -0.003332391 -0.003679672 -0.008012955 + 6 1 -0.000572685 0.000101517 0.001628888 + 7 7 0.000060118 -0.017775448 0.007311660 + 8 6 -0.014381129 0.011304083 -0.004756072 + 9 6 0.012771552 -0.002407882 0.001282685 + 10 1 -0.003101135 -0.000563404 -0.003743861 + 11 8 0.001294475 -0.016895900 0.004933637 + 12 7 0.010416106 0.022165750 0.003370509 + 13 6 0.001943741 0.000827148 0.001749307 + 14 1 -0.002729843 -0.000797929 -0.001733339 + 15 1 -0.000236802 0.000735217 0.000201179 + 16 6 -0.005724604 -0.002407794 -0.002160517 + 17 1 0.000866404 -0.001178562 0.001746882 + 18 1 0.000937778 0.002187266 -0.000600371 + 19 6 0.002638330 0.000854567 0.001516350 + 20 1 -0.000833848 -0.001097068 -0.001319380 + 21 6 0.000346903 -0.003381385 0.001383851 + 22 6 -0.000098724 0.001278479 -0.000207054 + 23 6 0.000641250 0.001201081 -0.000134648 + 24 6 0.000689876 -0.000366582 -0.000503826 + 25 6 0.000257821 -0.000424924 0.000035054 + 26 6 0.001539019 -0.000286305 0.000719980 + 27 1 0.000417324 0.000174553 0.000524896 + 28 1 0.000128001 0.000007450 -0.000139284 + 29 1 0.000032977 0.000017273 -0.000046370 + 30 1 0.000159124 0.000163255 0.000008489 + 31 1 -0.000588521 -0.000038504 -0.000204196 + 32 1 -0.000730181 0.001922990 0.000226417 + 33 6 -0.001330865 -0.001095840 -0.001437340 + 34 1 0.000317729 0.000535791 -0.000019364 + 35 1 -0.000154499 -0.000160841 -0.000673050 + 36 1 -0.000390241 0.000980378 0.000087680 + 37 1 0.000567405 0.000006965 0.000007149 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.022165750 RMS 0.004579210 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.057136190 RMS 0.006660186 + Search for a saddle point. + Step number 9 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 8 9 + ITU= 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.18236 -0.00633 0.00216 0.00378 0.00859 + Eigenvalues --- 0.00933 0.01593 0.01686 0.01786 0.01867 + Eigenvalues --- 0.01885 0.02019 0.02168 0.02200 0.02334 + Eigenvalues --- 0.02358 0.02413 0.02485 0.02685 0.02873 + Eigenvalues --- 0.02912 0.03192 0.03255 0.03690 0.03958 + Eigenvalues --- 0.04044 0.04251 0.04469 0.04832 0.04935 + Eigenvalues --- 0.05289 0.05471 0.05540 0.05594 0.05832 + Eigenvalues --- 0.06142 0.06297 0.07016 0.07307 0.08129 + Eigenvalues --- 0.09063 0.09470 0.10463 0.10649 0.10902 + Eigenvalues --- 0.11287 0.11733 0.11981 0.12063 0.12333 + Eigenvalues --- 0.13218 0.14142 0.14309 0.14621 0.15433 + Eigenvalues --- 0.17234 0.17924 0.18560 0.18871 0.18973 + Eigenvalues --- 0.19472 0.20032 0.21073 0.21289 0.22309 + Eigenvalues --- 0.23759 0.23940 0.26899 0.27099 0.27518 + Eigenvalues --- 0.28278 0.29214 0.30213 0.31191 0.32112 + Eigenvalues --- 0.32713 0.32847 0.32949 0.33162 0.33244 + Eigenvalues --- 0.33493 0.33820 0.34116 0.34218 0.34416 + Eigenvalues --- 0.34860 0.35424 0.35565 0.35611 0.35706 + Eigenvalues --- 0.35740 0.35824 0.36703 0.41073 0.41925 + Eigenvalues --- 0.44184 0.45376 0.46719 0.50671 0.51774 + Eigenvalues --- 0.54296 0.62282 0.79043 1.09259 2.56757 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D24 + 1 -0.44500 -0.29223 -0.28062 0.25552 0.21924 + D26 D39 A2 R8 A66 + 1 0.21058 0.18102 0.14532 0.13791 0.13305 + RFO step: Lambda0=6.682550252D-04 Lambda=-1.18728771D-02. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.12145164 RMS(Int)= 0.00852025 + Iteration 2 RMS(Cart)= 0.01977353 RMS(Int)= 0.00070508 + Iteration 3 RMS(Cart)= 0.00033718 RMS(Int)= 0.00068483 + Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00068483 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91590 -0.00342 0.00000 -0.00260 -0.00260 2.91330 + R2 2.06260 0.00011 0.00000 -0.00201 -0.00201 2.06059 + R3 2.78417 -0.00370 0.00000 -0.01729 -0.01640 2.76777 + R4 2.88557 0.00019 0.00000 0.01324 0.01310 2.89867 + R5 2.31251 0.00109 0.00000 0.00530 0.00530 2.31781 + R6 2.40714 -0.00919 0.00000 0.00155 0.00155 2.40869 + R7 2.61372 -0.00962 0.00000 -0.01627 -0.01625 2.59747 + R8 2.18374 -0.00920 0.00000 -0.00403 -0.00405 2.17969 + R9 2.49254 0.01087 0.00000 0.02697 0.02697 2.51951 + R10 2.77944 0.00050 0.00000 0.00029 0.00089 2.78033 + R11 2.62392 -0.00857 0.00000 -0.03495 -0.03495 2.58898 + R12 2.04924 0.00039 0.00000 0.00216 0.00216 2.05140 + R13 2.04752 -0.00079 0.00000 -0.00165 -0.00165 2.04587 + R14 2.81411 0.00087 0.00000 0.00268 0.00268 2.81678 + R15 2.37292 -0.01686 0.00000 -0.03809 -0.03809 2.33483 + R16 2.64079 -0.00141 0.00000 0.00703 0.00703 2.64781 + R17 2.05473 0.00288 0.00000 0.00728 0.00728 2.06201 + R18 2.06102 0.00054 0.00000 0.00216 0.00216 2.06318 + R19 2.89278 0.00084 0.00000 0.00091 0.00043 2.89321 + R20 2.05659 0.00023 0.00000 0.00070 0.00070 2.05729 + R21 2.05587 -0.00009 0.00000 -0.00032 -0.00032 2.05554 + R22 2.89466 0.00093 0.00000 0.00462 0.00381 2.89847 + R23 2.05457 -0.00018 0.00000 -0.00064 -0.00064 2.05393 + R24 2.06181 -0.00053 0.00000 -0.00589 -0.00589 2.05592 + R25 2.63447 -0.00044 0.00000 -0.00123 -0.00123 2.63324 + R26 2.63978 -0.00019 0.00000 -0.00395 -0.00394 2.63584 + R27 2.62098 -0.00125 0.00000 -0.00211 -0.00211 2.61887 + R28 2.04214 0.00016 0.00000 0.00037 0.00037 2.04251 + R29 2.62489 0.00108 0.00000 0.00247 0.00247 2.62735 + R30 2.04458 -0.00015 0.00000 -0.00033 -0.00033 2.04425 + R31 2.63129 0.00011 0.00000 -0.00084 -0.00084 2.63045 + R32 2.04400 -0.00005 0.00000 0.00002 0.00002 2.04403 + R33 2.61401 -0.00082 0.00000 0.00033 0.00033 2.61433 + R34 2.04433 -0.00017 0.00000 -0.00044 -0.00044 2.04389 + R35 2.04790 -0.00034 0.00000 -0.00212 -0.00212 2.04578 + R36 2.05931 0.00028 0.00000 -0.00071 -0.00071 2.05859 + R37 2.05836 0.00010 0.00000 0.00045 0.00045 2.05881 + R38 2.06783 0.00034 0.00000 0.00230 0.00230 2.07013 + A1 1.86618 0.00318 0.00000 0.02267 0.02214 1.88832 + A2 1.98998 -0.00836 0.00000 0.02005 0.01955 2.00952 + A3 1.94445 0.00357 0.00000 -0.03485 -0.03478 1.90967 + A4 1.90861 0.00570 0.00000 0.00960 0.00936 1.91797 + A5 1.93794 -0.00153 0.00000 -0.00069 0.00001 1.93795 + A6 1.81773 -0.00265 0.00000 -0.01741 -0.01792 1.79981 + A7 2.02636 0.01856 0.00000 -0.00322 -0.00435 2.02201 + A8 2.03679 -0.03397 0.00000 0.03235 0.03123 2.06802 + A9 2.21468 0.01588 0.00000 -0.02064 -0.02178 2.19290 + A10 2.14469 -0.05714 0.00000 -0.00526 -0.00524 2.13945 + A11 2.17417 -0.00675 0.00000 -0.05378 -0.05419 2.11997 + A12 1.94096 0.00300 0.00000 0.03215 0.03021 1.97117 + A13 2.13678 0.00429 0.00000 -0.00056 -0.00225 2.13452 + A14 2.12786 0.00874 0.00000 0.02820 0.02816 2.15602 + A15 2.03787 -0.00432 0.00000 -0.02025 -0.02029 2.01758 + A16 2.09626 -0.00444 0.00000 -0.01215 -0.01220 2.08405 + A17 2.05895 0.00143 0.00000 0.00865 0.00863 2.06758 + A18 2.12701 -0.00062 0.00000 -0.00113 -0.00114 2.12587 + A19 2.05877 -0.00020 0.00000 -0.00910 -0.00910 2.04967 + A20 1.97064 0.00120 0.00000 0.06199 0.05860 2.02924 + A21 2.19981 -0.00372 0.00000 -0.02765 -0.03104 2.16877 + A22 2.08743 0.00270 0.00000 -0.00166 -0.00522 2.08221 + A23 1.93054 0.00047 0.00000 0.00786 0.00864 1.93918 + A24 1.89807 -0.00004 0.00000 -0.01244 -0.01238 1.88569 + A25 1.84216 -0.00117 0.00000 -0.00686 -0.00818 1.83399 + A26 1.87287 0.00018 0.00000 0.00467 0.00449 1.87737 + A27 1.96339 -0.00088 0.00000 0.00339 0.00399 1.96739 + A28 1.95665 0.00146 0.00000 0.00281 0.00277 1.95941 + A29 1.91438 0.00035 0.00000 0.00680 0.00816 1.92254 + A30 1.94837 0.00065 0.00000 -0.00989 -0.00981 1.93855 + A31 1.84511 -0.00207 0.00000 0.01040 0.00788 1.85299 + A32 1.88225 -0.00035 0.00000 -0.00894 -0.00933 1.87292 + A33 1.93521 0.00056 0.00000 -0.01153 -0.01119 1.92402 + A34 1.93911 0.00088 0.00000 0.01330 0.01445 1.95356 + A35 1.82479 0.00194 0.00000 0.03213 0.03024 1.85503 + A36 1.92164 -0.00180 0.00000 -0.00748 -0.00652 1.91512 + A37 1.92677 0.00045 0.00000 -0.00313 -0.00307 1.92370 + A38 1.95418 0.00238 0.00000 0.00229 0.00269 1.95687 + A39 1.94771 -0.00334 0.00000 -0.01525 -0.01472 1.93300 + A40 1.88871 0.00037 0.00000 -0.00779 -0.00818 1.88053 + A41 2.12789 -0.00206 0.00000 -0.01569 -0.01571 2.11218 + A42 2.04787 0.00012 0.00000 0.00887 0.00884 2.05672 + A43 2.10742 0.00194 0.00000 0.00682 0.00682 2.11424 + A44 2.07842 -0.00111 0.00000 -0.00357 -0.00357 2.07485 + A45 2.08837 0.00046 0.00000 0.00118 0.00117 2.08955 + A46 2.11616 0.00066 0.00000 0.00251 0.00250 2.11866 + A47 2.10381 -0.00023 0.00000 -0.00138 -0.00138 2.10243 + A48 2.08524 0.00002 0.00000 0.00145 0.00145 2.08669 + A49 2.09412 0.00021 0.00000 -0.00008 -0.00008 2.09404 + A50 2.09398 0.00077 0.00000 0.00278 0.00277 2.09675 + A51 2.09491 -0.00037 0.00000 -0.00172 -0.00172 2.09319 + A52 2.09427 -0.00040 0.00000 -0.00106 -0.00106 2.09321 + A53 2.09807 -0.00055 0.00000 -0.00166 -0.00166 2.09641 + A54 2.09558 0.00041 0.00000 0.00165 0.00166 2.09723 + A55 2.08953 0.00014 0.00000 0.00000 0.00001 2.08954 + A56 2.08461 -0.00082 0.00000 -0.00303 -0.00303 2.08159 + A57 2.08157 0.00066 0.00000 0.00443 0.00442 2.08599 + A58 2.11700 0.00016 0.00000 -0.00140 -0.00141 2.11560 + A59 1.93948 0.00048 0.00000 0.00185 0.00184 1.94133 + A60 1.94837 -0.00025 0.00000 0.00072 0.00072 1.94910 + A61 1.91771 0.00106 0.00000 0.00339 0.00339 1.92109 + A62 1.89796 -0.00014 0.00000 0.00180 0.00180 1.89976 + A63 1.87589 -0.00072 0.00000 -0.00352 -0.00352 1.87237 + A64 1.88207 -0.00048 0.00000 -0.00461 -0.00461 1.87746 + A65 3.22542 -0.03713 0.00000 -0.23717 -0.23788 2.98754 + A66 2.95977 -0.00216 0.00000 0.03528 0.03533 2.99510 + D1 0.56056 0.00274 0.00000 0.01221 0.01183 0.57238 + D2 -2.68429 0.00826 0.00000 0.09240 0.09236 -2.59193 + D3 2.67218 0.00695 0.00000 0.05271 0.05315 2.72534 + D4 -0.57266 0.01247 0.00000 0.13289 0.13368 -0.43898 + D5 -1.55980 0.00043 0.00000 0.01921 0.01866 -1.54114 + D6 1.47854 0.00595 0.00000 0.09939 0.09919 1.57773 + D7 -0.90014 0.00204 0.00000 -0.13210 -0.13179 -1.03192 + D8 2.50316 -0.00103 0.00000 -0.04291 -0.04317 2.45999 + D9 1.18770 0.00466 0.00000 -0.08313 -0.08250 1.10521 + D10 -1.69218 0.00160 0.00000 0.00607 0.00612 -1.68606 + D11 -3.02300 0.00420 0.00000 -0.08870 -0.08772 -3.11072 + D12 0.38030 0.00113 0.00000 0.00049 0.00090 0.38120 + D13 -2.66744 0.00822 0.00000 0.07810 0.07812 -2.58932 + D14 1.51378 0.00522 0.00000 0.06072 0.06066 1.57444 + D15 -0.57048 0.00563 0.00000 0.07707 0.07671 -0.49378 + D16 1.53768 0.00288 0.00000 0.07292 0.07302 1.61071 + D17 -0.56428 -0.00012 0.00000 0.05554 0.05556 -0.50872 + D18 -2.64855 0.00028 0.00000 0.07189 0.07161 -2.57694 + D19 -0.51465 -0.00159 0.00000 0.07182 0.07209 -0.44256 + D20 -2.61661 -0.00459 0.00000 0.05443 0.05463 -2.56198 + D21 1.58230 -0.00418 0.00000 0.07079 0.07068 1.65298 + D22 0.02774 0.00685 0.00000 -0.03981 -0.03927 -0.01153 + D23 3.05335 0.01272 0.00000 0.05197 0.05155 3.10490 + D24 1.54349 -0.01357 0.00000 -0.01595 -0.01479 1.52871 + D25 -1.42304 0.00828 0.00000 -0.02022 -0.02126 -1.44431 + D26 3.00036 -0.00374 0.00000 0.01088 0.00986 3.01023 + D27 0.07853 -0.00297 0.00000 0.03415 0.03310 0.11163 + D28 -0.43104 -0.00079 0.00000 -0.08460 -0.08356 -0.51460 + D29 2.93031 -0.00003 0.00000 -0.06133 -0.06032 2.86999 + D30 -2.21476 0.00088 0.00000 -0.07932 -0.08016 -2.29493 + D31 2.01586 0.00041 0.00000 -0.08207 -0.08311 1.93275 + D32 -0.08663 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-0.00010 0.00000 0.00055 0.00056 -3.13267 + D86 -3.13963 0.00000 0.00000 -0.00019 -0.00019 -3.13982 + D87 0.00200 0.00002 0.00000 -0.00102 -0.00101 0.00099 + D88 -0.00596 -0.00006 0.00000 -0.00136 -0.00135 -0.00730 + D89 3.13711 0.00014 0.00000 0.00339 0.00341 3.14051 + D90 3.13560 -0.00007 0.00000 -0.00053 -0.00053 3.13508 + D91 -0.00452 0.00013 0.00000 0.00422 0.00423 -0.00029 + Item Value Threshold Converged? + Maximum Force 0.057136 0.000450 NO + RMS Force 0.006660 0.000300 NO + Maximum Displacement 0.547889 0.001800 NO + RMS Displacement 0.133144 0.001200 NO + Predicted change in Energy=-9.483568D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.350574 -0.580902 0.246613 + 2 6 0 2.534215 -0.760288 -1.273516 + 3 8 0 3.622184 -1.197996 -1.632841 + 4 8 0 1.558346 -0.473796 -2.041807 + 5 1 0 0.349054 -0.025396 -1.566564 + 6 1 0 3.316223 -0.313937 0.677032 + 7 7 0 1.340447 0.404299 0.639296 + 8 6 0 1.429878 1.680390 0.263532 + 9 6 0 0.440441 2.603490 0.477723 + 10 1 0 -0.292835 2.404380 1.248916 + 11 8 0 -0.441742 1.758035 -1.007648 + 12 7 0 -0.530947 0.527090 -1.065785 + 13 6 0 0.550996 -0.017972 1.806834 + 14 1 0 -0.517438 0.109710 1.625737 + 15 1 0 0.821591 0.623431 2.647896 + 16 6 0 0.940216 -1.479692 2.043279 + 17 1 0 0.048850 -2.103454 2.083160 + 18 1 0 1.460337 -1.597454 2.991329 + 19 6 0 1.818991 -1.885515 0.853484 + 20 1 0 2.651509 -2.515547 1.155665 + 21 6 0 -1.615994 -0.111616 -0.450984 + 22 6 0 -2.655070 0.623810 0.115744 + 23 6 0 -3.705156 -0.053462 0.715070 + 24 6 0 -3.725841 -1.443456 0.737835 + 25 6 0 -2.688845 -2.167410 0.156355 + 26 6 0 -1.627907 -1.506314 -0.436336 + 27 1 0 -2.636137 1.703397 0.067114 + 28 1 0 -4.516193 0.506599 1.160917 + 29 1 0 -4.553080 -1.963378 1.201872 + 30 1 0 -2.708581 -3.248760 0.166538 + 31 1 0 -0.811630 -2.051516 -0.892868 + 32 1 0 1.238539 -2.434590 0.115095 + 33 6 0 0.552794 4.004781 -0.017842 + 34 1 0 0.237244 4.718494 0.742254 + 35 1 0 1.571035 4.243121 -0.323360 + 36 1 0 -0.096025 4.148721 -0.888682 + 37 1 0 2.230889 1.909357 -0.432441 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.541654 0.000000 + 3 O 2.351627 1.226532 0.000000 + 4 O 2.424039 1.274625 2.225118 0.000000 + 5 H 2.757223 2.323977 3.477465 1.374520 0.000000 + 6 H 1.090416 2.148349 2.492125 3.241569 3.731095 + 7 N 1.464643 2.537754 3.596705 2.829637 2.456281 + 8 C 2.441600 3.088525 4.085040 3.157786 2.725278 + 9 C 3.720534 4.331943 5.387882 4.131275 3.331442 + 10 H 4.111463 4.936598 6.050538 4.747591 3.773958 + 11 O 3.852379 3.907551 5.064039 3.170316 2.029377 + 12 N 3.354579 3.331023 4.532768 2.513869 1.153440 + 13 C 2.447378 3.738014 4.759834 4.004318 3.379445 + 14 H 3.256443 4.298273 5.428158 4.254437 3.310566 + 15 H 3.091014 4.497247 5.430068 4.872374 4.290215 + 16 C 2.454576 3.749601 4.559185 4.252275 3.936422 + 17 H 3.314966 4.387301 5.234237 4.685053 4.210573 + 18 H 3.059308 4.476937 5.120166 5.157972 4.947797 + 19 C 1.533912 2.510341 3.147380 3.231656 3.387829 + 20 H 2.158654 2.999269 3.233251 3.948111 4.348871 + 21 C 4.054693 4.280370 5.478643 3.569079 2.261275 + 22 C 5.150235 5.547472 6.766125 4.859283 3.503768 + 23 C 6.096681 6.586640 7.778982 5.956635 4.652232 + 24 C 6.156957 6.610640 7.724884 6.048908 4.891413 + 25 C 5.284023 5.595076 6.630994 5.073349 4.097011 + 26 C 4.141391 4.310532 5.393528 3.714275 2.716415 + 27 H 5.487944 5.882140 7.104542 5.175075 3.816935 + 28 H 7.012211 7.565694 8.771768 6.936760 5.602928 + 29 H 7.105223 7.602941 8.686561 7.077417 5.954068 + 30 H 5.720046 5.979394 6.893619 5.548322 4.768946 + 31 H 3.668877 3.606500 4.575452 3.070187 2.430270 + 32 H 2.165658 2.531857 3.204092 2.932442 3.069751 + 33 C 4.932589 5.311180 6.252861 5.016495 4.322312 + 34 H 5.726729 6.273473 7.218293 6.037895 5.277086 + 35 H 4.919731 5.183109 5.960513 5.020212 4.610752 + 36 H 5.444637 5.582529 6.554864 5.043243 4.252161 + 37 H 2.583956 2.815390 3.610029 2.953268 2.927594 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.102612 0.000000 + 8 C 2.776080 1.333268 0.000000 + 9 C 4.101369 2.381713 1.370028 0.000000 + 10 H 4.554294 2.653218 2.112553 1.082625 0.000000 + 11 O 4.610154 2.778709 2.263822 1.923374 2.352024 + 12 N 4.306444 2.534659 2.634772 2.763594 2.989775 + 13 C 3.001754 1.471289 2.457366 2.941228 2.625092 + 14 H 3.971961 2.124049 2.848627 2.907646 2.336225 + 15 H 3.314537 2.086074 2.678127 2.962358 2.524058 + 16 C 2.978426 2.383438 3.659698 4.401491 4.151800 + 17 H 3.981870 3.168879 4.419927 4.988596 4.597094 + 18 H 3.232290 3.090865 4.264512 5.000633 4.703646 + 19 C 2.177772 2.349070 3.635262 4.710920 4.797851 + 20 H 2.349046 3.242071 4.460288 5.617203 5.734416 + 21 C 5.063607 3.193027 3.605434 3.530329 3.312196 + 22 C 6.070482 4.035647 4.221966 3.692201 3.167753 + 23 C 7.026312 5.066893 5.438631 4.929676 4.239094 + 24 C 7.132333 5.393625 6.046885 5.814065 5.181948 + 25 C 6.306132 4.804385 5.637458 5.714648 5.275966 + 26 C 5.206321 3.690333 4.471571 4.690849 4.462737 + 27 H 6.314446 4.222353 4.070821 3.231733 2.716450 + 28 H 7.890131 5.880713 6.126895 5.425120 4.630990 + 29 H 8.057421 6.376209 7.067765 6.805581 6.101574 + 30 H 6.721015 5.473844 6.436829 6.652970 6.242224 + 31 H 4.745833 3.606936 4.504303 5.011515 4.971055 + 32 H 3.021541 2.888678 4.122099 5.113776 5.200604 + 33 C 5.174043 3.743754 2.500248 1.490578 2.209310 + 34 H 5.899977 4.454204 3.298731 2.141146 2.427512 + 35 H 4.981290 3.964395 2.632861 2.146710 3.054019 + 36 H 5.831828 4.291720 3.122280 2.131337 2.766006 + 37 H 2.711442 2.051026 1.085552 2.125070 3.072652 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.235541 0.000000 + 13 C 3.472900 3.117633 0.000000 + 14 H 3.107639 2.723725 1.091169 0.000000 + 15 H 4.030675 3.953489 1.091790 1.761169 0.000000 + 16 C 4.658416 3.982183 1.531021 2.196656 2.191520 + 17 H 4.970399 4.143885 2.162808 2.329810 2.889975 + 18 H 5.555990 4.993904 2.173635 2.948024 2.336295 + 19 C 4.674418 3.876399 2.450388 3.167996 3.241841 + 20 H 5.701897 4.931583 3.327770 4.141880 3.927918 + 21 C 2.276914 1.401161 3.130871 2.359784 4.010633 + 22 C 2.728973 2.432542 3.681104 2.667179 4.301042 + 23 C 4.110857 3.685660 4.394092 3.319260 4.968445 + 24 C 4.907297 4.164547 4.633153 3.673493 5.347850 + 25 C 4.670492 3.662032 4.223829 3.472660 5.130276 + 26 C 3.519852 2.394632 3.463321 2.845491 4.477538 + 27 H 2.444067 2.664391 4.018402 3.075391 4.447769 + 28 H 4.782250 4.565173 5.135055 4.045197 5.542264 + 29 H 5.969421 5.246165 5.495650 4.556727 6.137561 + 30 H 5.620077 4.529653 4.873746 4.267281 5.797682 + 31 H 3.829186 2.599595 3.644234 3.331789 4.728611 + 32 H 4.654245 3.646520 3.028983 3.440779 3.992546 + 33 C 2.648903 3.790384 4.417238 4.361001 4.314156 + 34 H 3.505353 4.628930 4.864759 4.752997 4.554391 + 35 H 3.270348 4.333406 4.871871 5.024518 4.742593 + 36 H 2.418482 3.651949 5.004576 4.776348 5.077113 + 37 H 2.738013 3.152701 3.398675 3.876613 3.623287 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.088670 0.000000 + 18 H 1.087746 1.753026 0.000000 + 19 C 1.533803 2.166333 2.186777 0.000000 + 20 H 2.188464 2.793546 2.373067 1.086894 0.000000 + 21 C 3.824551 3.627811 4.849850 4.080132 5.154783 + 22 C 4.589792 4.315075 5.489951 5.182489 6.252741 + 23 C 5.037634 4.490735 5.852144 5.821665 6.831045 + 24 C 4.845368 4.061255 5.656712 5.563629 6.480321 + 25 C 4.147713 3.348379 5.057433 4.570125 5.444189 + 26 C 3.569938 3.084794 4.614590 3.699803 4.676155 + 27 H 5.179536 5.075994 6.018949 5.774672 6.851542 + 28 H 5.873357 5.338776 6.595176 6.778738 7.778776 + 29 H 5.578371 4.687649 6.284682 6.382063 7.225865 + 30 H 4.468275 3.548041 5.299635 4.777996 5.499685 + 31 H 3.466541 3.098365 4.522719 3.161878 4.050326 + 32 H 2.172262 2.323423 3.003783 1.087946 1.756652 + 33 C 5.871777 6.479097 6.423689 6.087533 6.949561 + 34 H 6.372154 6.955034 6.815093 6.791703 7.637469 + 35 H 6.224910 6.956105 6.716527 6.245529 7.002466 + 36 H 6.430337 6.924054 7.106003 6.566158 7.492714 + 37 H 4.390978 5.214613 4.961217 4.027942 4.720040 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393453 0.000000 + 23 C 2.393253 1.385846 0.000000 + 24 C 2.763792 2.409801 1.390335 0.000000 + 25 C 2.397115 2.791720 2.411189 1.391974 0.000000 + 26 C 1.394826 2.428432 2.784148 2.404986 1.383445 + 27 H 2.145551 1.080848 2.156201 3.397059 3.872195 + 28 H 3.375140 2.137734 1.081771 2.146246 3.390970 + 29 H 3.845442 3.387574 2.145631 1.081652 2.147116 + 30 H 3.378868 3.873273 3.391752 2.149493 1.081578 + 31 H 2.146037 3.401902 3.866546 3.394342 2.153656 + 32 H 3.723575 4.951161 5.519951 5.100512 3.936678 + 33 C 4.672898 4.662532 5.927616 6.968577 6.973845 + 34 H 5.309263 5.052171 6.189897 7.326370 7.504729 + 35 H 5.397886 5.581414 6.883106 7.843481 7.711784 + 36 H 4.544487 4.470188 5.766818 6.862476 6.907122 + 37 H 4.345478 5.081902 6.356577 6.934951 6.416424 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.401799 0.000000 + 28 H 3.865906 2.482608 0.000000 + 29 H 3.383676 4.290406 2.470592 0.000000 + 30 H 2.137155 4.953685 4.284737 2.475136 0.000000 + 31 H 1.082578 4.283662 4.948310 4.288840 2.480758 + 32 H 3.063052 5.669070 6.546853 5.911512 4.030543 + 33 C 5.941613 3.933557 6.270676 7.948369 7.955151 + 34 H 6.604249 4.219353 6.364786 8.234432 8.513899 + 35 H 6.580426 4.929803 7.295137 8.851652 8.641956 + 36 H 5.876283 3.653125 6.083075 7.848153 7.915912 + 37 H 5.153361 4.896929 7.073163 7.980682 7.166820 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.316447 0.000000 + 33 C 6.269454 6.477146 0.000000 + 34 H 7.043209 7.250002 1.089360 0.000000 + 35 H 6.754546 6.700345 1.089477 1.772148 0.000000 + 36 H 6.241398 6.791805 1.095467 1.759450 1.762835 + 37 H 5.015718 4.489368 2.716375 3.639475 2.427707 + 36 37 + 36 H 0.000000 + 37 H 3.261508 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.128454 -0.915439 0.538001 + 2 6 0 2.535831 -1.041375 -0.943512 + 3 8 0 3.607782 -1.597508 -1.158028 + 4 8 0 1.740278 -0.593521 -1.833002 + 5 1 0 0.531815 -0.016889 -1.522492 + 6 1 0 3.035445 -0.797070 1.131604 + 7 7 0 1.192661 0.171219 0.835731 + 8 6 0 1.494202 1.442146 0.568481 + 9 6 0 0.600487 2.473486 0.689254 + 10 1 0 -0.267659 2.332689 1.320585 + 11 8 0 -0.121084 1.823761 -0.971036 + 12 7 0 -0.345945 0.619050 -1.128102 + 13 6 0 0.177935 -0.203009 1.833216 + 14 1 0 -0.823404 0.070373 1.496715 + 15 1 0 0.381770 0.355557 2.748891 + 16 6 0 0.345753 -1.712664 2.025063 + 17 1 0 -0.608144 -2.217329 1.881548 + 18 1 0 0.685731 -1.943490 3.032200 + 19 6 0 1.352681 -2.168998 0.961858 + 20 1 0 2.043167 -2.915452 1.345752 + 21 6 0 -1.585450 0.096059 -0.736490 + 22 6 0 -2.607931 0.930443 -0.289226 + 23 6 0 -3.815274 0.365511 0.089913 + 24 6 0 -4.005286 -1.009583 0.012172 + 25 6 0 -2.981054 -1.831604 -0.449150 + 26 6 0 -1.766105 -1.284423 -0.821185 + 27 1 0 -2.452475 1.999622 -0.258890 + 28 1 0 -4.615599 1.002774 0.441489 + 29 1 0 -4.953454 -1.440733 0.303820 + 30 1 0 -3.131210 -2.900518 -0.517615 + 31 1 0 -0.957123 -1.907115 -1.181432 + 32 1 0 0.839634 -2.601214 0.105354 + 33 6 0 0.959051 3.871395 0.316284 + 34 1 0 0.610809 4.581268 1.065625 + 35 1 0 2.034659 3.991145 0.191031 + 36 1 0 0.483527 4.140932 -0.633070 + 37 1 0 2.419922 1.600034 0.023928 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.5134880 0.3405811 0.2689727 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1547.6699153175 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1547.6672400107 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1547.6599818089 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 46078 LenP2D= 94500. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 6.74D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999616 -0.010955 0.024740 -0.006003 Ang= -3.18 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20015667. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 111. + Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1294 1225. + Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 353. + Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2580 2548. + Error on total polarization charges = 0.04362 + SCF Done: E(RM062X) = -879.395980334 A.U. after 14 cycles + NFock= 14 Conv=0.51D-08 -V/T= 2.0047 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.55 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 46078 LenP2D= 94500. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.004233856 -0.005680163 -0.000328408 + 2 6 0.003135626 0.006016369 -0.005259970 + 3 8 -0.000963208 -0.001603189 0.002240306 + 4 8 -0.000205171 -0.002315006 0.001671557 + 5 1 -0.003397691 0.004256162 0.008424312 + 6 1 -0.000755238 0.000828780 -0.000084961 + 7 7 0.001229972 0.018851842 -0.000692868 + 8 6 0.020719766 -0.017818654 0.004459947 + 9 6 -0.006739491 0.004974362 0.009752562 + 10 1 -0.001260229 -0.000439515 -0.000542521 + 11 8 -0.007361612 0.031685427 -0.014906288 + 12 7 -0.002184314 -0.033389119 -0.005791337 + 13 6 0.000894973 0.001285121 0.003046751 + 14 1 0.002750834 -0.000608491 -0.000005268 + 15 1 -0.000377473 -0.000772845 -0.000136918 + 16 6 -0.004028066 -0.002042191 -0.000902992 + 17 1 0.000163600 -0.000207865 0.001034861 + 18 1 0.001629600 0.001522667 -0.000818327 + 19 6 0.004932848 -0.001431982 0.002952844 + 20 1 -0.000653641 -0.001439172 -0.000674090 + 21 6 -0.000034776 0.000490114 -0.003550167 + 22 6 0.000997518 -0.000898930 0.000419371 + 23 6 -0.000388895 -0.001578585 0.000508164 + 24 6 -0.001097502 0.000289682 0.000776478 + 25 6 -0.000040367 0.000744144 -0.000048632 + 26 6 -0.001098842 0.000335815 0.000243424 + 27 1 0.000103285 0.000048783 0.000169593 + 28 1 -0.000278018 -0.000044293 -0.000065064 + 29 1 0.000017252 -0.000001571 0.000048299 + 30 1 -0.000038249 -0.000176002 0.000132070 + 31 1 0.000157868 0.000018122 -0.000384430 + 32 1 -0.000915747 0.000805327 -0.001281818 + 33 6 -0.000348229 0.000627623 -0.001195749 + 34 1 0.000670928 -0.000471631 0.000181664 + 35 1 -0.000196807 -0.000479163 -0.000272260 + 36 1 -0.000462635 -0.001324664 0.000869760 + 37 1 -0.000344016 -0.000057309 0.000010104 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.033389119 RMS 0.006066375 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.116145379 RMS 0.013092097 + Search for a saddle point. + Step number 10 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 9 10 + ITU= 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.19858 -0.01116 0.00231 0.00397 0.00857 + Eigenvalues --- 0.00959 0.01611 0.01685 0.01792 0.01883 + Eigenvalues --- 0.01888 0.02018 0.02170 0.02207 0.02338 + Eigenvalues --- 0.02358 0.02416 0.02516 0.02688 0.02873 + Eigenvalues --- 0.02912 0.03184 0.03251 0.03703 0.03963 + Eigenvalues --- 0.04043 0.04260 0.04517 0.04832 0.04945 + Eigenvalues --- 0.05261 0.05491 0.05541 0.05593 0.05798 + Eigenvalues --- 0.06137 0.06397 0.07014 0.07361 0.08223 + Eigenvalues --- 0.09071 0.09487 0.10463 0.10649 0.10913 + Eigenvalues --- 0.11301 0.11910 0.12061 0.12323 0.12367 + Eigenvalues --- 0.13306 0.14259 0.14399 0.14713 0.15423 + Eigenvalues --- 0.17183 0.17959 0.18407 0.18883 0.19031 + Eigenvalues --- 0.19541 0.20040 0.20989 0.21233 0.22044 + Eigenvalues --- 0.23779 0.23853 0.26799 0.27075 0.27438 + Eigenvalues --- 0.28295 0.29345 0.30215 0.31202 0.32125 + Eigenvalues --- 0.32713 0.32847 0.32949 0.33163 0.33243 + Eigenvalues --- 0.33494 0.33818 0.34114 0.34218 0.34417 + Eigenvalues --- 0.34876 0.35424 0.35565 0.35612 0.35706 + Eigenvalues --- 0.35740 0.35826 0.36705 0.41074 0.41973 + Eigenvalues --- 0.44215 0.45379 0.46722 0.50670 0.51771 + Eigenvalues --- 0.54310 0.62241 0.79042 1.10287 2.62796 + Eigenvectors required to have negative eigenvalues: + R15 R11 R7 R9 D24 + 1 0.43489 0.27398 0.27142 -0.25047 -0.22193 + D26 D39 D7 A2 A66 + 1 -0.19751 -0.17081 0.15943 -0.14332 -0.13851 + RFO step: Lambda0=6.900459084D-03 Lambda=-1.99764140D-02. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.843 + Iteration 1 RMS(Cart)= 0.14393299 RMS(Int)= 0.00552151 + Iteration 2 RMS(Cart)= 0.00997552 RMS(Int)= 0.00045832 + Iteration 3 RMS(Cart)= 0.00004502 RMS(Int)= 0.00045784 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045784 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91330 0.01272 0.00000 0.02911 0.02911 2.94241 + R2 2.06059 -0.00050 0.00000 -0.00037 -0.00037 2.06022 + R3 2.76777 -0.00144 0.00000 -0.00910 -0.00881 2.75896 + R4 2.89867 0.00189 0.00000 -0.01055 -0.01074 2.88794 + R5 2.31781 -0.00094 0.00000 0.00077 0.00077 2.31858 + R6 2.40869 0.01836 0.00000 -0.01838 -0.01838 2.39031 + R7 2.59747 0.00859 0.00000 0.17444 0.17444 2.77191 + R8 2.17969 -0.00219 0.00000 -0.11317 -0.11317 2.06652 + R9 2.51951 -0.01729 0.00000 -0.04914 -0.04914 2.47037 + R10 2.78033 0.00031 0.00000 -0.00122 -0.00086 2.77947 + R11 2.58898 0.00937 0.00000 0.06711 0.06711 2.65608 + R12 2.05140 -0.00028 0.00000 -0.00162 -0.00162 2.04978 + R13 2.04587 0.00056 0.00000 0.00017 0.00017 2.04604 + R14 2.81678 -0.00145 0.00000 0.00087 0.00087 2.81765 + R15 2.33483 0.03034 0.00000 0.09008 0.09008 2.42491 + R16 2.64781 0.00089 0.00000 -0.02313 -0.02313 2.62468 + R17 2.06201 -0.00276 0.00000 -0.00469 -0.00469 2.05732 + R18 2.06318 -0.00066 0.00000 -0.00256 -0.00256 2.06063 + R19 2.89321 -0.00196 0.00000 0.01792 0.01786 2.91107 + R20 2.05729 0.00002 0.00000 -0.00140 -0.00140 2.05589 + R21 2.05554 -0.00010 0.00000 -0.00116 -0.00116 2.05438 + R22 2.89847 0.00052 0.00000 0.01562 0.01523 2.91370 + R23 2.05393 0.00015 0.00000 -0.00091 -0.00091 2.05302 + R24 2.05592 0.00095 0.00000 0.00452 0.00452 2.06044 + R25 2.63324 0.00009 0.00000 0.00236 0.00237 2.63561 + R26 2.63584 -0.00003 0.00000 0.00602 0.00602 2.64186 + R27 2.61887 0.00165 0.00000 0.00343 0.00343 2.62230 + R28 2.04251 0.00004 0.00000 0.00074 0.00074 2.04324 + R29 2.62735 -0.00114 0.00000 -0.00302 -0.00303 2.62433 + R30 2.04425 0.00015 0.00000 0.00076 0.00076 2.04502 + R31 2.63045 -0.00002 0.00000 0.00105 0.00104 2.63149 + R32 2.04403 0.00001 0.00000 -0.00054 -0.00054 2.04348 + R33 2.61433 0.00068 0.00000 -0.00059 -0.00059 2.61374 + R34 2.04389 0.00018 0.00000 0.00092 0.00092 2.04481 + R35 2.04578 0.00028 0.00000 0.00155 0.00155 2.04733 + R36 2.05859 -0.00037 0.00000 -0.00184 -0.00184 2.05675 + R37 2.05881 -0.00022 0.00000 -0.00145 -0.00145 2.05736 + R38 2.07013 -0.00060 0.00000 -0.00307 -0.00307 2.06706 + A1 1.88832 -0.00548 0.00000 -0.01476 -0.01633 1.87199 + A2 2.00952 0.02499 0.00000 -0.02228 -0.02293 1.98659 + A3 1.90967 -0.01247 0.00000 0.03341 0.03416 1.94383 + A4 1.91797 -0.01138 0.00000 -0.03758 -0.03811 1.87986 + A5 1.93795 0.00389 0.00000 0.01871 0.01908 1.95703 + A6 1.79981 0.00069 0.00000 0.02637 0.02553 1.82535 + A7 2.02201 -0.04166 0.00000 -0.00948 -0.01021 2.01180 + A8 2.06802 0.07894 0.00000 -0.03498 -0.03576 2.03226 + A9 2.19290 -0.03753 0.00000 0.04295 0.04210 2.23500 + A10 2.13945 0.11615 0.00000 0.08461 0.08461 2.22406 + A11 2.11997 0.00054 0.00000 -0.02366 -0.02326 2.09672 + A12 1.97117 0.00090 0.00000 0.00100 -0.00001 1.97115 + A13 2.13452 -0.00245 0.00000 0.02505 0.02567 2.16020 + A14 2.15602 -0.01141 0.00000 -0.03874 -0.03937 2.11664 + A15 2.01758 0.00533 0.00000 0.02470 0.02399 2.04156 + A16 2.08405 0.00617 0.00000 0.00074 0.00017 2.08422 + A17 2.06758 -0.00005 0.00000 -0.00593 -0.00701 2.06058 + A18 2.12587 -0.00002 0.00000 -0.01866 -0.01972 2.10615 + A19 2.04967 0.00033 0.00000 0.00226 0.00111 2.05077 + A20 2.02924 0.00384 0.00000 -0.03148 -0.03179 1.99746 + A21 2.16877 -0.00288 0.00000 0.00906 0.00876 2.17753 + A22 2.08221 -0.00078 0.00000 0.01899 0.01869 2.10089 + A23 1.93918 -0.00089 0.00000 -0.00241 -0.00201 1.93717 + A24 1.88569 0.00118 0.00000 -0.00976 -0.00920 1.87649 + A25 1.83399 -0.00011 0.00000 0.00074 -0.00077 1.83322 + A26 1.87737 0.00014 0.00000 0.00740 0.00717 1.88454 + A27 1.96739 0.00085 0.00000 -0.00637 -0.00603 1.96136 + A28 1.95941 -0.00118 0.00000 0.00978 0.01021 1.96962 + A29 1.92254 0.00226 0.00000 0.00486 0.00545 1.92798 + A30 1.93855 -0.00338 0.00000 -0.01511 -0.01434 1.92421 + A31 1.85299 0.00156 0.00000 0.01038 0.00810 1.86109 + A32 1.87292 0.00059 0.00000 0.00079 0.00041 1.87333 + A33 1.92402 0.00093 0.00000 -0.00211 -0.00142 1.92260 + A34 1.95356 -0.00190 0.00000 0.00120 0.00184 1.95540 + A35 1.85503 -0.00041 0.00000 0.00719 0.00467 1.85970 + A36 1.91512 0.00349 0.00000 0.01646 0.01709 1.93221 + A37 1.92370 -0.00335 0.00000 -0.01020 -0.00939 1.91431 + A38 1.95687 -0.00443 0.00000 0.00401 0.00459 1.96146 + A39 1.93300 0.00487 0.00000 -0.00570 -0.00505 1.92794 + A40 1.88053 -0.00020 0.00000 -0.01148 -0.01183 1.86870 + A41 2.11218 0.00126 0.00000 0.00438 0.00434 2.11653 + A42 2.05672 0.00047 0.00000 0.00823 0.00819 2.06490 + A43 2.11424 -0.00173 0.00000 -0.01247 -0.01249 2.10175 + A44 2.07485 0.00091 0.00000 0.00621 0.00621 2.08107 + A45 2.08955 -0.00046 0.00000 -0.00355 -0.00356 2.08599 + A46 2.11866 -0.00045 0.00000 -0.00256 -0.00257 2.11609 + A47 2.10243 0.00036 0.00000 0.00417 0.00416 2.10659 + A48 2.08669 -0.00003 0.00000 -0.00261 -0.00261 2.08408 + A49 2.09404 -0.00034 0.00000 -0.00158 -0.00158 2.09247 + A50 2.09675 -0.00102 0.00000 -0.00830 -0.00831 2.08844 + A51 2.09319 0.00052 0.00000 0.00442 0.00443 2.09762 + A52 2.09321 0.00050 0.00000 0.00390 0.00390 2.09711 + A53 2.09641 0.00071 0.00000 0.00554 0.00553 2.10194 + A54 2.09723 -0.00044 0.00000 -0.00222 -0.00222 2.09501 + A55 2.08954 -0.00027 0.00000 -0.00333 -0.00333 2.08621 + A56 2.08159 0.00077 0.00000 0.00489 0.00489 2.08648 + A57 2.08599 -0.00057 0.00000 -0.00301 -0.00301 2.08298 + A58 2.11560 -0.00019 0.00000 -0.00190 -0.00190 2.11369 + A59 1.94133 -0.00008 0.00000 0.00493 0.00494 1.94627 + A60 1.94910 -0.00001 0.00000 -0.00257 -0.00261 1.94649 + A61 1.92109 -0.00201 0.00000 -0.01950 -0.01953 1.90156 + A62 1.89976 0.00029 0.00000 0.00362 0.00362 1.90338 + A63 1.87237 0.00096 0.00000 0.00791 0.00792 1.88029 + A64 1.87746 0.00094 0.00000 0.00624 0.00617 1.88363 + A65 2.98754 0.06171 0.00000 0.00990 0.00988 2.99742 + A66 2.99510 -0.00652 0.00000 -0.05690 -0.05690 2.93820 + D1 0.57238 -0.00420 0.00000 0.04360 0.04296 0.61535 + D2 -2.59193 -0.01619 0.00000 -0.02395 -0.02380 -2.61573 + D3 2.72534 -0.00581 0.00000 -0.03272 -0.03245 2.69289 + D4 -0.43898 -0.01780 0.00000 -0.10028 -0.09921 -0.53819 + D5 -1.54114 0.00185 0.00000 0.00992 0.00910 -1.53203 + D6 1.57773 -0.01015 0.00000 -0.05763 -0.05766 1.52007 + D7 -1.03192 -0.00827 0.00000 0.03211 0.03149 -1.00043 + D8 2.45999 -0.00477 0.00000 0.01944 0.01875 2.47874 + D9 1.10521 -0.00629 0.00000 -0.03316 -0.03259 1.07262 + D10 -1.68606 -0.00279 0.00000 -0.04582 -0.04534 -1.73140 + D11 -3.11072 -0.00666 0.00000 -0.01462 -0.01503 -3.12575 + D12 0.38120 -0.00316 0.00000 -0.02729 -0.02777 0.35342 + D13 -2.58932 -0.01804 0.00000 0.08507 0.08499 -2.50432 + D14 1.57444 -0.01442 0.00000 0.06670 0.06668 1.64112 + D15 -0.49378 -0.01428 0.00000 0.07689 0.07654 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0.00178 0.00178 -3.13804 + D87 0.00099 -0.00003 0.00000 -0.00417 -0.00418 -0.00320 + D88 -0.00730 -0.00001 0.00000 -0.00663 -0.00666 -0.01396 + D89 3.14051 0.00001 0.00000 -0.00328 -0.00330 3.13722 + D90 3.13508 0.00004 0.00000 -0.00071 -0.00073 3.13435 + D91 -0.00029 0.00006 0.00000 0.00265 0.00263 0.00234 + Item Value Threshold Converged? + Maximum Force 0.116145 0.000450 NO + RMS Force 0.013092 0.000300 NO + Maximum Displacement 0.674316 0.001800 NO + RMS Displacement 0.144466 0.001200 NO + Predicted change in Energy=-1.019320D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.418335 -0.576051 0.235502 + 2 6 0 2.593117 -0.656663 -1.309614 + 3 8 0 3.694852 -1.036984 -1.692908 + 4 8 0 1.563377 -0.422530 -2.005879 + 5 1 0 0.239338 -0.009541 -1.528431 + 6 1 0 3.374841 -0.261068 0.653190 + 7 7 0 1.407707 0.385969 0.665256 + 8 6 0 1.506109 1.641655 0.315235 + 9 6 0 0.424516 2.527103 0.462473 + 10 1 0 -0.327443 2.293518 1.205620 + 11 8 0 -0.489218 1.802045 -1.091091 + 12 7 0 -0.614772 0.525056 -1.103505 + 13 6 0 0.624306 -0.082291 1.818672 + 14 1 0 -0.440415 0.078402 1.658081 + 15 1 0 0.927313 0.509282 2.683127 + 16 6 0 0.977089 -1.574970 1.961898 + 17 1 0 0.080730 -2.186735 1.885255 + 18 1 0 1.416955 -1.765698 2.937601 + 19 6 0 1.949388 -1.910844 0.813349 + 20 1 0 2.796285 -2.503262 1.148152 + 21 6 0 -1.694691 -0.080567 -0.474140 + 22 6 0 -2.799668 0.661858 -0.058168 + 23 6 0 -3.850003 0.015448 0.577880 + 24 6 0 -3.814128 -1.356596 0.789515 + 25 6 0 -2.710457 -2.090953 0.363186 + 26 6 0 -1.647880 -1.461163 -0.259187 + 27 1 0 -2.826724 1.726619 -0.244248 + 28 1 0 -4.708644 0.588834 0.902026 + 29 1 0 -4.640968 -1.853091 1.278572 + 30 1 0 -2.676917 -3.160572 0.523371 + 31 1 0 -0.782086 -2.021212 -0.591599 + 32 1 0 1.441171 -2.487508 0.040039 + 33 6 0 0.537858 3.946521 0.020209 + 34 1 0 0.132653 4.629915 0.764090 + 35 1 0 1.571308 4.218986 -0.187226 + 36 1 0 -0.036518 4.078429 -0.901300 + 37 1 0 2.324217 1.905312 -0.346388 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.557058 0.000000 + 3 O 2.358118 1.226938 0.000000 + 4 O 2.403811 1.264899 2.240243 0.000000 + 5 H 2.860143 2.450903 3.608776 1.466831 0.000000 + 6 H 1.090221 2.149462 2.491712 3.221509 3.828069 + 7 N 1.459979 2.528318 3.580051 2.795150 2.516700 + 8 C 2.399319 3.017282 3.999793 3.106720 2.780335 + 9 C 3.695455 4.240223 5.295609 4.011246 3.229946 + 10 H 4.088380 4.853828 5.972652 4.611491 3.619442 + 11 O 3.983597 3.948897 5.092024 3.162074 2.000976 + 12 N 3.493581 3.424835 4.621712 2.540970 1.093554 + 13 C 2.443105 3.740627 4.761395 3.952822 3.369954 + 14 H 3.259523 4.306955 5.438166 4.206034 3.259396 + 15 H 3.064630 4.480659 5.403692 4.822823 4.298802 + 16 C 2.460787 3.762662 4.586205 4.173140 3.895797 + 17 H 3.283349 4.342856 5.214121 4.522342 4.051985 + 18 H 3.117589 4.544464 5.211665 5.124796 4.941286 + 19 C 1.528232 2.548397 3.176728 3.211250 3.467442 + 20 H 2.165623 3.080879 3.320996 3.974597 4.463263 + 21 C 4.203102 4.406268 5.607789 3.616375 2.203870 + 22 C 5.370867 5.690936 6.909214 4.899555 3.442094 + 23 C 6.305486 6.747457 7.949147 6.014343 4.599988 + 24 C 6.305535 6.778573 7.915135 6.132232 4.859838 + 25 C 5.349368 5.743113 6.809284 5.163502 4.075755 + 26 C 4.190733 4.442598 5.547997 3.800245 2.698107 + 27 H 5.748312 6.015790 7.229597 5.195688 3.750216 + 28 H 7.252243 7.730351 8.944032 6.986917 5.545061 + 29 H 7.249316 7.775741 8.887161 7.164358 5.924131 + 30 H 5.720508 6.115771 7.072550 5.645713 4.758511 + 31 H 3.607670 3.710733 4.714294 3.171304 2.442904 + 32 H 2.155626 2.549615 3.191583 2.909441 3.169356 + 33 C 4.902672 5.213619 6.143020 4.923954 4.258852 + 34 H 5.710151 6.188865 7.130207 5.936910 5.176059 + 35 H 4.887589 5.106447 5.865299 4.985101 4.631783 + 36 H 5.383567 5.431648 6.381004 4.902896 4.144983 + 37 H 2.550415 2.750242 3.514095 2.958316 3.067671 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.070849 0.000000 + 8 C 2.688257 1.307266 0.000000 + 9 C 4.063826 2.364792 1.405539 0.000000 + 10 H 4.531887 2.634670 2.140006 1.082715 0.000000 + 11 O 4.714859 2.947601 2.446387 1.942725 2.354273 + 12 N 4.429557 2.690405 2.785274 2.746015 2.922683 + 13 C 2.992616 1.470834 2.451507 2.947563 2.631754 + 14 H 3.959953 2.120344 2.834775 2.858972 2.263675 + 15 H 3.271769 2.077928 2.687784 3.042320 2.634566 + 16 C 3.031216 2.389978 3.652127 4.402341 4.151982 + 17 H 4.009656 3.141349 4.376441 4.935865 4.549855 + 18 H 3.363891 3.129426 4.300558 5.053645 4.745516 + 19 C 2.186168 2.364466 3.614534 4.705711 4.797343 + 20 H 2.367942 3.241758 4.420253 5.603572 5.724516 + 21 C 5.196499 3.337776 3.719446 3.488298 3.213603 + 22 C 6.283501 4.278021 4.431608 3.761059 3.220462 + 23 C 7.230526 5.271474 5.603702 4.959158 4.241709 + 24 C 7.273242 5.506318 6.125306 5.758140 5.064923 + 25 C 6.361087 4.815150 5.631526 5.582504 5.060834 + 26 C 5.244081 3.688239 4.461512 4.552129 4.241090 + 27 H 6.573865 4.533757 4.369632 3.422103 2.944469 + 28 H 8.131849 6.124293 6.330553 5.504491 4.710948 + 29 H 8.196270 6.478891 7.136373 6.746202 5.983827 + 30 H 6.711762 5.411307 6.372002 6.478598 5.977674 + 31 H 4.682697 3.488467 4.413024 4.822253 4.696125 + 32 H 3.011988 2.940899 4.138832 5.134039 5.229224 + 33 C 5.113994 3.721592 2.517331 1.491037 2.210512 + 34 H 5.869054 4.432450 3.319270 2.144290 2.421856 + 35 H 4.902031 3.930077 2.626662 2.144693 3.041826 + 36 H 5.734548 4.263114 3.130100 2.116375 2.776627 + 37 H 2.606946 2.042503 1.084694 2.156327 3.096891 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.283207 0.000000 + 13 C 3.641068 3.231609 0.000000 + 14 H 3.245193 2.802901 1.088689 0.000000 + 15 H 4.233499 4.088624 1.090438 1.762685 0.000000 + 16 C 4.782784 4.042378 1.540474 2.198923 2.206072 + 17 H 5.009375 4.095145 2.174532 2.335390 2.936291 + 18 H 5.708997 5.070109 2.171211 2.913366 2.340948 + 19 C 4.833139 4.022791 2.471866 3.222085 3.224548 + 20 H 5.860410 5.086843 3.320872 4.171480 3.863240 + 21 C 2.319057 1.388922 3.261094 2.478880 4.146222 + 22 C 2.775813 2.425947 3.974907 2.975232 4.629078 + 23 C 4.155993 3.681505 4.644196 3.577162 5.243919 + 24 C 4.956685 4.166536 4.731037 3.767700 5.435856 + 25 C 4.712140 3.658767 4.156177 3.396460 5.037531 + 26 C 3.561333 2.392749 3.373665 2.739370 4.378525 + 27 H 2.487322 2.659852 4.408787 3.468421 4.913678 + 28 H 4.821613 4.559167 5.452614 4.364623 5.911231 + 29 H 6.017670 5.247869 5.581268 4.638894 6.209616 + 30 H 5.658629 4.525817 4.695923 4.096396 5.578785 + 31 H 3.866853 2.602598 3.398052 3.096156 4.477642 + 32 H 4.837987 3.822320 3.100947 3.569639 4.028736 + 33 C 2.624623 3.781231 4.412852 4.313002 4.365480 + 34 H 3.438789 4.571261 4.853736 4.673746 4.614521 + 35 H 3.302172 4.389035 4.839568 4.959499 4.734507 + 36 H 2.328708 3.605791 5.014631 4.765898 5.149359 + 37 H 2.912157 3.334065 3.395254 3.872815 3.616380 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087929 0.000000 + 18 H 1.087133 1.752199 0.000000 + 19 C 1.541863 2.171861 2.194766 0.000000 + 20 H 2.198496 2.831563 2.376695 1.086411 0.000000 + 21 C 3.912278 3.626955 4.915484 4.276312 5.354451 + 22 C 4.831972 4.493114 5.713806 5.471003 6.541245 + 23 C 5.267423 4.691429 6.040002 6.115471 7.130376 + 24 C 4.937401 4.130339 5.669733 5.790153 6.718707 + 25 C 4.052173 3.180659 4.875340 4.685001 5.577668 + 26 C 3.440441 2.848365 4.439078 3.780593 4.776733 + 27 H 5.498778 5.320002 6.350532 6.095974 7.172790 + 28 H 6.175186 5.622154 6.870979 7.112357 8.120689 + 29 H 5.666291 4.772192 6.281597 6.607008 7.466758 + 30 H 4.235003 3.226098 4.953178 4.800896 5.547824 + 31 H 3.132759 2.628052 4.166093 3.073599 4.007973 + 32 H 2.177531 2.312161 2.986213 1.090337 1.750571 + 33 C 5.869406 6.426833 6.474058 6.077023 6.926214 + 34 H 6.375611 6.908431 6.875860 6.788555 7.623953 + 35 H 6.208200 6.895669 6.753133 6.222452 6.962214 + 36 H 6.417649 6.857909 7.141678 6.538748 7.452763 + 37 H 4.388086 5.172844 5.008396 4.006062 4.678892 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.394706 0.000000 + 23 C 2.400279 1.387662 0.000000 + 24 C 2.777965 2.412851 1.388733 0.000000 + 25 C 2.403029 2.786300 2.404493 1.392526 0.000000 + 26 C 1.398013 2.423683 2.780361 2.409012 1.383131 + 27 H 2.144825 1.081238 2.156642 3.398507 3.867345 + 28 H 3.380213 2.138105 1.082176 2.144181 3.385906 + 29 H 3.859325 3.391493 2.146632 1.081364 2.149741 + 30 H 3.383227 3.868362 3.386178 2.149049 1.082067 + 31 H 2.147730 3.399125 3.863648 3.397421 2.152926 + 32 H 3.986398 5.283263 5.877975 5.427600 4.183024 + 33 C 4.630993 4.683400 5.917572 6.903236 6.864421 + 34 H 5.202023 5.002009 6.098322 7.170498 7.308493 + 35 H 5.406961 5.636954 6.902589 7.813070 7.645377 + 36 H 4.497694 4.474241 5.765281 6.831449 6.841794 + 37 H 4.484602 5.280478 6.522795 7.043409 6.466960 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.398802 0.000000 + 28 H 3.862534 2.479944 0.000000 + 29 H 3.387755 4.292411 2.471712 0.000000 + 30 H 2.135253 4.949376 4.281277 2.477364 0.000000 + 31 H 1.083398 4.283391 4.945817 4.291477 2.476224 + 32 H 3.268816 6.004550 6.930160 6.239300 4.200628 + 33 C 5.839397 4.039593 6.291061 7.876498 7.816567 + 34 H 6.427957 4.266589 6.307734 8.067311 8.285126 + 35 H 6.529352 5.055475 7.335003 8.809714 8.544603 + 36 H 5.804815 3.707827 6.103935 7.818934 7.836104 + 37 H 5.207525 5.155052 7.263111 8.079598 7.171541 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.357811 0.000000 + 33 C 6.142507 6.497160 0.000000 + 34 H 6.849243 7.272838 1.088384 0.000000 + 35 H 6.681471 6.711605 1.088708 1.773019 0.000000 + 36 H 6.152837 6.795675 1.093840 1.762465 1.764869 + 37 H 5.012668 4.497328 2.737152 3.668730 2.438296 + 36 37 + 36 H 0.000000 + 37 H 3.256291 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.237562 -0.875874 0.468442 + 2 6 0 2.637988 -0.794493 -1.034045 + 3 8 0 3.750948 -1.234738 -1.304014 + 4 8 0 1.748194 -0.381272 -1.832470 + 5 1 0 0.404566 0.102303 -1.497190 + 6 1 0 3.141718 -0.706977 1.053726 + 7 7 0 1.254102 0.124997 0.871680 + 8 6 0 1.505253 1.396836 0.703476 + 9 6 0 0.488643 2.361613 0.809539 + 10 1 0 -0.383815 2.119076 1.403058 + 11 8 0 -0.233813 1.914237 -0.937485 + 12 7 0 -0.458366 0.665835 -1.131623 + 13 6 0 0.269459 -0.393739 1.833317 + 14 1 0 -0.742084 -0.111470 1.546353 + 15 1 0 0.484230 0.061385 2.800679 + 16 6 0 0.475122 -1.920421 1.831600 + 17 1 0 -0.445474 -2.427942 1.551395 + 18 1 0 0.744865 -2.264862 2.826817 + 19 6 0 1.580405 -2.215683 0.797913 + 20 1 0 2.316162 -2.923318 1.169668 + 21 6 0 -1.666552 0.101010 -0.743855 + 22 6 0 -2.758533 0.895716 -0.395686 + 23 6 0 -3.941873 0.286889 -0.002436 + 24 6 0 -4.049085 -1.097223 0.033873 + 25 6 0 -2.956168 -1.882631 -0.323610 + 26 6 0 -1.764184 -1.293016 -0.703849 + 27 1 0 -2.671241 1.972287 -0.445194 + 28 1 0 -4.790835 0.900837 0.268553 + 29 1 0 -4.977863 -1.562931 0.333600 + 30 1 0 -3.033530 -2.961653 -0.299233 + 31 1 0 -0.905845 -1.893532 -0.980229 + 32 1 0 1.150834 -2.646368 -0.106971 + 33 6 0 0.781700 3.804460 0.573951 + 34 1 0 0.324507 4.434035 1.334996 + 35 1 0 1.853202 3.995879 0.550962 + 36 1 0 0.366484 4.097762 -0.394582 + 37 1 0 2.432910 1.653174 0.203170 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.5244005 0.3261418 0.2618008 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1536.3598940915 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1536.3572098751 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1536.3500010139 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45941 LenP2D= 94060. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 6.80D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999248 -0.032054 -0.005571 -0.021085 Ang= -4.44 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20046675. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2580. + Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1753 232. + Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2580. + Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2581 2538. + Error on total polarization charges = 0.04404 + SCF Done: E(RM062X) = -879.398042272 A.U. after 14 cycles + NFock= 14 Conv=0.33D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.52 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45941 LenP2D= 94060. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.007172589 -0.000132241 -0.002593502 + 2 6 -0.007017022 -0.005821580 0.005768220 + 3 8 0.000853171 0.001865197 -0.001228152 + 4 8 0.006906128 -0.000621419 -0.004777406 + 5 1 -0.003510328 0.003117059 0.006382664 + 6 1 0.000606473 -0.002054903 0.001185258 + 7 7 0.003770344 0.002539627 0.004380769 + 8 6 -0.013653684 0.004447708 -0.008588203 + 9 6 -0.000643179 -0.000045730 -0.005441291 + 10 1 -0.000686397 -0.000900200 -0.001065935 + 11 8 0.004767575 -0.010393878 0.011181516 + 12 7 0.004336036 0.008668667 -0.005480160 + 13 6 -0.001744494 -0.005645388 0.000006843 + 14 1 0.000145692 -0.000479759 -0.000655850 + 15 1 -0.000205425 -0.001232709 0.000310122 + 16 6 -0.000805586 0.002525788 -0.001081902 + 17 1 -0.000419599 0.000598519 0.000741036 + 18 1 0.001647736 0.000683873 -0.000394339 + 19 6 -0.000999561 -0.001975442 0.000644726 + 20 1 0.000196556 0.000149033 0.000116163 + 21 6 -0.000696297 0.001030590 0.000019118 + 22 6 0.000730225 0.000353734 0.002557005 + 23 6 -0.000066949 0.000589508 -0.000052739 + 24 6 0.000520149 -0.000013222 -0.000201586 + 25 6 -0.000091973 -0.000224753 -0.000089687 + 26 6 -0.001482511 -0.000054087 -0.001998266 + 27 1 -0.000059533 -0.000252424 -0.000055081 + 28 1 0.000040631 0.000041280 -0.000144451 + 29 1 0.000024177 -0.000074144 0.000082119 + 30 1 0.000077715 0.000000599 0.000040319 + 31 1 0.000238187 0.000031163 0.000106105 + 32 1 -0.000605927 0.001123092 -0.000072194 + 33 6 -0.000103663 0.000693834 0.000211540 + 34 1 0.000608696 0.000277807 0.000353816 + 35 1 0.000128347 0.000339611 -0.000486023 + 36 1 -0.000184669 0.000855270 0.000393598 + 37 1 0.000206370 -0.000010078 -0.000074170 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013653684 RMS 0.003186700 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.072405220 RMS 0.008234494 + Search for a saddle point. + Step number 11 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.19853 -0.01120 0.00231 0.00397 0.00856 + Eigenvalues --- 0.00959 0.01610 0.01685 0.01792 0.01883 + Eigenvalues --- 0.01888 0.02018 0.02170 0.02206 0.02338 + Eigenvalues --- 0.02358 0.02416 0.02516 0.02688 0.02873 + Eigenvalues --- 0.02912 0.03182 0.03252 0.03703 0.03962 + Eigenvalues --- 0.04042 0.04256 0.04514 0.04829 0.04943 + Eigenvalues --- 0.05258 0.05487 0.05540 0.05592 0.05776 + Eigenvalues --- 0.06135 0.06397 0.07010 0.07360 0.08217 + Eigenvalues --- 0.09066 0.09484 0.10463 0.10618 0.10913 + Eigenvalues --- 0.11301 0.11907 0.12061 0.12320 0.12358 + Eigenvalues --- 0.13291 0.14239 0.14394 0.14707 0.15407 + Eigenvalues --- 0.17171 0.17964 0.18401 0.18880 0.19030 + Eigenvalues --- 0.19519 0.20043 0.20810 0.21194 0.21749 + Eigenvalues --- 0.23755 0.23814 0.26470 0.27076 0.27404 + Eigenvalues --- 0.28281 0.29281 0.30231 0.31215 0.32126 + Eigenvalues --- 0.32713 0.32847 0.32950 0.33163 0.33244 + Eigenvalues --- 0.33494 0.33815 0.34110 0.34218 0.34417 + Eigenvalues --- 0.34876 0.35424 0.35565 0.35612 0.35706 + Eigenvalues --- 0.35740 0.35826 0.36705 0.41073 0.41974 + Eigenvalues --- 0.44221 0.45380 0.46724 0.50671 0.51770 + Eigenvalues --- 0.54304 0.62239 0.79041 1.10035 2.62736 + Eigenvectors required to have negative eigenvalues: + R15 R11 R7 R9 D24 + 1 -0.43491 -0.27398 -0.27147 0.25047 0.22153 + D26 D39 D7 A2 A66 + 1 0.19864 0.16872 -0.15619 0.14562 0.13855 + RFO step: Lambda0=8.058842434D-03 Lambda=-1.77566408D-02. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.876 + Iteration 1 RMS(Cart)= 0.17341775 RMS(Int)= 0.00855325 + Iteration 2 RMS(Cart)= 0.01890646 RMS(Int)= 0.00057764 + Iteration 3 RMS(Cart)= 0.00011321 RMS(Int)= 0.00057429 + Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00057429 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.94241 -0.01090 0.00000 -0.04430 -0.04430 2.89811 + R2 2.06022 0.00039 0.00000 0.00131 0.00131 2.06153 + R3 2.75896 0.00769 0.00000 0.02960 0.02980 2.78876 + R4 2.88794 -0.00023 0.00000 0.01387 0.01359 2.90153 + R5 2.31858 0.00057 0.00000 0.00426 0.00426 2.32284 + R6 2.39031 -0.01317 0.00000 0.01340 0.01340 2.40371 + R7 2.77191 0.00077 0.00000 -0.10729 -0.10729 2.66462 + R8 2.06652 -0.00493 0.00000 0.07900 0.07901 2.14553 + R9 2.47037 0.00830 0.00000 0.05517 0.05517 2.52554 + R10 2.77947 0.00354 0.00000 0.00426 0.00459 2.78407 + R11 2.65608 0.00082 0.00000 -0.06714 -0.06714 2.58894 + R12 2.04978 0.00020 0.00000 0.00172 0.00172 2.05150 + R13 2.04604 -0.00006 0.00000 0.00098 0.00098 2.04702 + R14 2.81765 0.00196 0.00000 0.00145 0.00145 2.81911 + R15 2.42491 -0.00977 0.00000 -0.09895 -0.09895 2.32596 + R16 2.62468 0.00012 0.00000 0.02719 0.02719 2.65187 + R17 2.05732 -0.00012 0.00000 0.00197 0.00197 2.05930 + R18 2.06063 -0.00048 0.00000 0.00074 0.00074 2.06137 + R19 2.91107 -0.00269 0.00000 -0.02936 -0.02930 2.88177 + R20 2.05589 -0.00005 0.00000 0.00127 0.00127 2.05715 + R21 2.05438 0.00019 0.00000 0.00200 0.00200 2.05639 + R22 2.91370 -0.00205 0.00000 -0.01959 -0.01987 2.89383 + R23 2.05302 0.00011 0.00000 0.00048 0.00048 2.05350 + R24 2.06044 -0.00026 0.00000 -0.00202 -0.00202 2.05841 + R25 2.63561 0.00017 0.00000 -0.00252 -0.00252 2.63310 + R26 2.64186 -0.00030 0.00000 -0.00722 -0.00722 2.63464 + R27 2.62230 -0.00046 0.00000 -0.00389 -0.00389 2.61841 + R28 2.04324 -0.00024 0.00000 -0.00130 -0.00130 2.04194 + R29 2.62433 0.00030 0.00000 0.00321 0.00321 2.62754 + R30 2.04502 -0.00005 0.00000 -0.00104 -0.00104 2.04398 + R31 2.63149 -0.00011 0.00000 -0.00124 -0.00124 2.63025 + R32 2.04348 0.00006 0.00000 0.00073 0.00073 2.04421 + R33 2.61374 -0.00023 0.00000 0.00016 0.00016 2.61390 + R34 2.04481 0.00001 0.00000 -0.00095 -0.00095 2.04386 + R35 2.04733 0.00014 0.00000 -0.00046 -0.00046 2.04687 + R36 2.05675 0.00019 0.00000 0.00295 0.00295 2.05970 + R37 2.05736 0.00030 0.00000 0.00218 0.00218 2.05954 + R38 2.06706 -0.00012 0.00000 0.00143 0.00143 2.06848 + A1 1.87199 0.00269 0.00000 0.00841 0.00688 1.87886 + A2 1.98659 -0.01900 0.00000 0.02309 0.02296 2.00955 + A3 1.94383 0.01051 0.00000 -0.03071 -0.03033 1.91350 + A4 1.87986 0.00937 0.00000 0.03768 0.03728 1.91715 + A5 1.95703 -0.00489 0.00000 -0.02496 -0.02482 1.93221 + A6 1.82535 0.00080 0.00000 -0.01235 -0.01284 1.81251 + A7 2.01180 0.02309 0.00000 -0.00368 -0.00455 2.00725 + A8 2.03226 -0.04376 0.00000 0.06190 0.06101 2.09327 + A9 2.23500 0.02173 0.00000 -0.05164 -0.05254 2.18246 + A10 2.22406 -0.07241 0.00000 -0.10337 -0.10339 2.12067 + A11 2.09672 0.00519 0.00000 0.04096 0.04128 2.13800 + A12 1.97115 -0.00591 0.00000 -0.01822 -0.01900 1.95215 + A13 2.16020 0.00215 0.00000 -0.02157 -0.02111 2.13909 + A14 2.11664 0.00414 0.00000 0.04351 0.04219 2.15883 + A15 2.04156 -0.00157 0.00000 -0.02291 -0.02432 2.01725 + A16 2.08422 -0.00284 0.00000 0.00415 0.00289 2.08712 + A17 2.06058 -0.00049 0.00000 0.01130 0.00828 2.06886 + A18 2.10615 0.00024 0.00000 0.02800 0.02502 2.13117 + A19 2.05077 0.00010 0.00000 0.00852 0.00549 2.05626 + A20 1.99746 -0.00367 0.00000 0.02389 0.02382 2.02128 + A21 2.17753 0.00401 0.00000 -0.01699 -0.01698 2.16055 + A22 2.10089 -0.00094 0.00000 -0.00768 -0.00747 2.09342 + A23 1.93717 0.00009 0.00000 -0.00346 -0.00304 1.93413 + A24 1.87649 -0.00147 0.00000 0.01139 0.01160 1.88809 + A25 1.83322 0.00296 0.00000 0.01161 0.01070 1.84391 + A26 1.88454 0.00083 0.00000 -0.00462 -0.00479 1.87975 + A27 1.96136 -0.00258 0.00000 0.00450 0.00454 1.96590 + A28 1.96962 0.00020 0.00000 -0.01872 -0.01840 1.95122 + A29 1.92798 -0.00286 0.00000 -0.01176 -0.01123 1.91675 + A30 1.92421 0.00206 0.00000 0.00872 0.00916 1.93337 + A31 1.86109 0.00057 0.00000 0.00425 0.00270 1.86379 + A32 1.87333 0.00046 0.00000 0.00560 0.00538 1.87870 + A33 1.92260 -0.00030 0.00000 0.00781 0.00812 1.93072 + A34 1.95540 -0.00002 0.00000 -0.01496 -0.01433 1.94107 + A35 1.85970 -0.00003 0.00000 -0.00972 -0.01143 1.84827 + A36 1.93221 -0.00237 0.00000 -0.01363 -0.01313 1.91908 + A37 1.91431 0.00202 0.00000 0.00296 0.00345 1.91776 + A38 1.96146 0.00314 0.00000 -0.00115 -0.00070 1.96076 + A39 1.92794 -0.00320 0.00000 0.00826 0.00855 1.93650 + A40 1.86870 0.00041 0.00000 0.01324 0.01296 1.88166 + A41 2.11653 0.00008 0.00000 -0.00203 -0.00204 2.11449 + A42 2.06490 -0.00011 0.00000 -0.01262 -0.01263 2.05227 + A43 2.10175 0.00004 0.00000 0.01465 0.01466 2.11641 + A44 2.08107 0.00006 0.00000 -0.00692 -0.00692 2.07414 + A45 2.08599 -0.00001 0.00000 0.00366 0.00366 2.08964 + A46 2.11609 -0.00005 0.00000 0.00322 0.00321 2.11930 + A47 2.10659 -0.00024 0.00000 -0.00556 -0.00556 2.10103 + A48 2.08408 0.00002 0.00000 0.00314 0.00314 2.08722 + A49 2.09247 0.00022 0.00000 0.00245 0.00245 2.09492 + A50 2.08844 0.00025 0.00000 0.01012 0.01011 2.09855 + A51 2.09762 -0.00005 0.00000 -0.00479 -0.00478 2.09284 + A52 2.09711 -0.00019 0.00000 -0.00534 -0.00533 2.09178 + A53 2.10194 -0.00021 0.00000 -0.00616 -0.00618 2.09576 + A54 2.09501 0.00016 0.00000 0.00259 0.00259 2.09760 + A55 2.08621 0.00006 0.00000 0.00360 0.00361 2.08982 + A56 2.08648 0.00012 0.00000 -0.00604 -0.00605 2.08042 + A57 2.08298 -0.00015 0.00000 0.00171 0.00171 2.08468 + A58 2.11369 0.00003 0.00000 0.00439 0.00438 2.11808 + A59 1.94627 -0.00013 0.00000 -0.00450 -0.00451 1.94176 + A60 1.94649 0.00034 0.00000 0.00307 0.00300 1.94949 + A61 1.90156 0.00110 0.00000 0.02373 0.02367 1.92524 + A62 1.90338 -0.00042 0.00000 -0.00763 -0.00764 1.89574 + A63 1.88029 -0.00042 0.00000 -0.00901 -0.00901 1.87128 + A64 1.88363 -0.00051 0.00000 -0.00607 -0.00618 1.87745 + A65 2.99742 -0.03354 0.00000 0.08140 0.08242 3.07984 + A66 2.93820 0.00282 0.00000 0.08541 0.08530 3.02350 + D1 0.61535 0.00234 0.00000 -0.01387 -0.01438 0.60097 + D2 -2.61573 0.01501 0.00000 0.05438 0.05473 -2.56100 + D3 2.69289 0.00444 0.00000 0.05268 0.05268 2.74557 + D4 -0.53819 0.01711 0.00000 0.12094 0.12179 -0.41640 + D5 -1.53203 0.00005 0.00000 0.03072 0.02992 -1.50212 + D6 1.52007 0.01272 0.00000 0.09897 0.09903 1.61910 + D7 -1.00043 0.00926 0.00000 -0.01225 -0.01268 -1.01311 + D8 2.47874 0.00478 0.00000 -0.01047 -0.01084 2.46790 + D9 1.07262 0.00747 0.00000 0.03786 0.03831 1.11093 + D10 -1.73140 0.00298 0.00000 0.03964 0.04015 -1.69125 + D11 -3.12575 0.00672 0.00000 0.02077 0.02056 -3.10519 + D12 0.35342 0.00224 0.00000 0.02255 0.02240 0.37582 + D13 -2.50432 0.01190 0.00000 -0.07916 -0.07883 -2.58316 + D14 1.64112 0.00948 0.00000 -0.06349 -0.06335 1.57777 + D15 -0.41723 0.00916 0.00000 -0.07333 -0.07340 -0.49064 + D16 1.68094 0.00449 0.00000 -0.05128 -0.05128 1.62967 + D17 -0.45680 0.00207 0.00000 -0.03560 -0.03579 -0.49259 + D18 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0.00681 0.00679 -0.00717 + D89 3.13722 -0.00013 0.00000 -0.00008 -0.00010 3.13711 + D90 3.13435 0.00009 0.00000 0.00298 0.00296 3.13731 + D91 0.00234 -0.00006 0.00000 -0.00391 -0.00393 -0.00159 + Item Value Threshold Converged? + Maximum Force 0.072405 0.000450 NO + RMS Force 0.008234 0.000300 NO + Maximum Displacement 0.933907 0.001800 NO + RMS Displacement 0.180336 0.001200 NO + Predicted change in Energy=-9.121142D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.363841 -0.598548 0.248730 + 2 6 0 2.489360 -0.807211 -1.265429 + 3 8 0 3.553711 -1.297975 -1.635860 + 4 8 0 1.521654 -0.498569 -2.031091 + 5 1 0 0.308695 0.005981 -1.518827 + 6 1 0 3.352346 -0.338361 0.629853 + 7 7 0 1.382763 0.423668 0.661508 + 8 6 0 1.455533 1.694528 0.254393 + 9 6 0 0.490189 2.631734 0.512611 + 10 1 0 -0.229150 2.431080 1.297270 + 11 8 0 -0.511112 1.769611 -1.030501 + 12 7 0 -0.594343 0.542950 -1.088430 + 13 6 0 0.646404 0.019758 1.871939 + 14 1 0 -0.425458 0.165259 1.739811 + 15 1 0 0.968802 0.658399 2.695412 + 16 6 0 1.015584 -1.440591 2.109879 + 17 1 0 0.111403 -2.041017 2.193510 + 18 1 0 1.572254 -1.551635 3.038292 + 19 6 0 1.850379 -1.887496 0.906374 + 20 1 0 2.688611 -2.515701 1.195451 + 21 6 0 -1.684194 -0.113902 -0.496785 + 22 6 0 -2.717156 0.601995 0.104856 + 23 6 0 -3.762433 -0.095739 0.688345 + 24 6 0 -3.780049 -1.485852 0.664349 + 25 6 0 -2.747118 -2.189467 0.051752 + 26 6 0 -1.692327 -1.507726 -0.527842 + 27 1 0 -2.696236 1.682306 0.096243 + 28 1 0 -4.570701 0.447811 1.158638 + 29 1 0 -4.602017 -2.022812 1.118472 + 30 1 0 -2.764257 -3.270658 0.029168 + 31 1 0 -0.875737 -2.034414 -1.006391 + 32 1 0 1.242620 -2.448332 0.197436 + 33 6 0 0.578212 4.025781 -0.011194 + 34 1 0 0.308412 4.753265 0.754283 + 35 1 0 1.579495 4.257463 -0.373891 + 36 1 0 -0.115653 4.162191 -0.846705 + 37 1 0 2.228605 1.908881 -0.477013 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.533614 0.000000 + 3 O 2.335951 1.229192 0.000000 + 4 O 2.432460 1.271988 2.219124 0.000000 + 5 H 2.777290 2.341109 3.499161 1.410055 0.000000 + 6 H 1.090914 2.134633 2.468778 3.233840 3.741551 + 7 N 1.475746 2.540218 3.599302 2.849544 2.466160 + 8 C 2.466426 3.104409 4.114667 3.168199 2.703838 + 9 C 3.743652 4.357116 5.426206 4.163309 3.324795 + 10 H 4.123311 4.944113 6.067878 4.767195 3.755101 + 11 O 3.938270 3.962075 5.128288 3.205926 2.005228 + 12 N 3.441202 3.370977 4.571109 2.539845 1.135366 + 13 C 2.442683 3.731413 4.742733 4.033407 3.407570 + 14 H 3.253754 4.298061 5.419410 4.295535 3.344110 + 15 H 3.084202 4.488694 5.410090 4.897352 4.315229 + 16 C 2.447593 3.737096 4.526919 4.276815 3.969857 + 17 H 3.307017 4.375067 5.202468 4.713301 4.243886 + 18 H 3.052317 4.462876 5.083131 5.177853 4.978964 + 19 C 1.535424 2.508394 3.116382 3.265866 3.441459 + 20 H 2.162690 3.002427 3.201184 3.980098 4.403428 + 21 C 4.144547 4.300005 5.489551 3.574847 2.242888 + 22 C 5.222886 5.565191 6.779658 4.872476 3.485306 + 23 C 6.162574 6.588501 7.770024 5.956441 4.632067 + 24 C 6.221530 6.594701 7.688322 6.028945 4.869256 + 25 C 5.356466 5.573715 6.583558 5.041804 4.077340 + 26 C 4.228732 4.303634 5.365876 3.688880 2.697675 + 27 H 5.552471 5.911197 7.137513 5.203111 3.801069 + 28 H 7.071823 7.569389 8.767158 6.941671 5.583237 + 29 H 7.162972 7.579466 8.638729 7.052830 5.931816 + 30 H 5.786689 5.945169 6.824992 5.504378 4.751387 + 31 H 3.759243 3.591240 4.534157 3.025940 2.414265 + 32 H 2.163670 2.527373 3.166298 2.974184 3.137104 + 33 C 4.963915 5.346344 6.311538 5.043789 4.301673 + 34 H 5.755196 6.305130 7.270643 6.067292 5.263434 + 35 H 4.958196 5.222415 6.029344 5.036815 4.582676 + 36 H 5.478368 5.626400 6.625739 5.079983 4.231537 + 37 H 2.613846 2.840202 3.658245 2.951398 2.896974 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.112096 0.000000 + 8 C 2.805621 1.336459 0.000000 + 9 C 4.126398 2.386297 1.370008 0.000000 + 10 H 4.576283 2.651822 2.113826 1.083235 0.000000 + 11 O 4.703896 2.874234 2.350379 2.031516 2.436301 + 12 N 4.393809 2.643002 2.707636 2.846500 3.064305 + 13 C 2.998858 1.473266 2.464955 2.948660 2.628938 + 14 H 3.969565 2.121126 2.843107 2.903089 2.316965 + 15 H 3.307771 2.088834 2.696117 2.981232 2.555835 + 16 C 2.977557 2.389155 3.669518 4.405807 4.147233 + 17 H 3.980926 3.168289 4.418275 4.980311 4.573716 + 18 H 3.231306 3.096261 4.278001 5.005048 4.705129 + 19 C 2.175360 2.370676 3.662223 4.735885 4.809090 + 20 H 2.345475 3.260402 4.486881 5.638742 5.744070 + 21 C 5.165891 3.322175 3.700348 3.644906 3.436964 + 22 C 6.164313 4.141377 4.315939 3.817482 3.310223 + 23 C 7.119155 5.171417 5.533583 5.055174 4.386308 + 24 C 7.224195 5.504626 6.139561 5.934010 5.324644 + 25 C 6.400332 4.925057 5.726147 5.825506 5.407489 + 26 C 5.306260 3.821127 4.557998 4.793855 4.581060 + 27 H 6.399467 4.306034 4.154798 3.350832 2.844229 + 28 H 7.979496 5.974233 6.219925 5.549728 4.775107 + 29 H 8.145430 6.481642 7.159551 6.925491 6.244285 + 30 H 6.809700 5.589782 6.520002 6.757467 6.367469 + 31 H 4.840514 3.731605 4.574866 5.093727 5.066119 + 32 H 3.014947 2.912626 4.148719 5.145149 5.213867 + 33 C 5.210805 3.751672 2.504988 1.491806 2.215170 + 34 H 5.933437 4.461866 3.304792 2.142975 2.444657 + 35 H 5.027137 3.976021 2.641731 2.148364 3.065885 + 36 H 5.870453 4.300758 3.125765 2.134733 2.757944 + 37 H 2.745550 2.053664 1.085607 2.126961 3.075928 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.230845 0.000000 + 13 C 3.581339 3.252225 0.000000 + 14 H 3.202485 2.858342 1.089733 0.000000 + 15 H 4.160213 4.095633 1.090830 1.760774 0.000000 + 16 C 4.743225 4.093346 1.524969 2.189134 2.179633 + 17 H 5.030175 4.236283 2.153236 2.315538 2.876437 + 18 H 5.650325 5.109918 2.164914 2.936773 2.316457 + 19 C 4.764720 3.982835 2.453465 3.176138 3.234102 + 20 H 5.792839 5.034803 3.325176 4.145033 3.909288 + 21 C 2.282234 1.403308 3.325719 2.581610 4.221962 + 22 C 2.742078 2.435930 3.843842 2.848806 4.505603 + 23 C 4.123718 3.688042 4.566408 3.508433 5.194385 + 24 C 4.914927 4.163772 4.828936 3.890510 5.592372 + 25 C 4.673895 3.660678 4.439566 3.712732 5.376555 + 26 C 3.519783 2.392719 3.682638 3.089674 4.707767 + 27 H 2.460069 2.668246 4.134054 3.187346 4.608315 + 28 H 4.797890 4.568347 5.283012 4.195311 5.752575 + 29 H 5.977965 5.245475 5.682054 4.755772 6.380413 + 30 H 5.621732 4.527821 5.084806 4.494641 6.040039 + 31 H 3.821536 2.593977 3.849847 3.547243 4.935273 + 32 H 4.730164 3.738403 3.041530 3.462985 3.995828 + 33 C 2.704795 3.829547 4.427082 4.356260 4.337918 + 34 H 3.572011 4.683728 4.875396 4.749698 4.579522 + 35 H 3.315296 4.362768 4.885955 5.023316 4.769364 + 36 H 2.431997 3.658754 5.013134 4.770903 5.098941 + 37 H 2.798534 3.195094 3.404368 3.872800 3.635257 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.088599 0.000000 + 18 H 1.088193 1.757054 0.000000 + 19 C 1.531349 2.168945 2.176058 0.000000 + 20 H 2.188848 2.804183 2.360453 1.086664 0.000000 + 21 C 3.980402 3.765054 5.016802 4.196153 5.268180 + 22 C 4.703788 4.398720 5.625141 5.263304 6.334962 + 23 C 5.163219 4.588707 6.008392 5.895896 6.908642 + 24 C 5.008962 4.217813 5.855518 5.649921 6.571622 + 25 C 4.353690 3.574955 5.289917 4.685994 5.564316 + 26 C 3.780854 3.308111 4.834949 3.840828 4.814391 + 27 H 5.252126 5.113169 6.110159 5.837080 6.915786 + 28 H 5.973065 5.402529 6.728060 6.837219 7.841005 + 29 H 5.734048 4.834498 6.483005 6.457299 7.307675 + 30 H 4.686757 3.803394 5.551143 4.896681 5.627072 + 31 H 3.693353 3.348710 4.752389 3.333461 4.217146 + 32 H 2.173597 2.330208 2.997197 1.089266 1.758255 + 33 C 5.879751 6.471836 6.433899 6.117776 6.978592 + 34 H 6.379780 6.947838 6.823911 6.819128 7.661452 + 35 H 6.241389 6.958282 6.737111 6.282753 7.040506 + 36 H 6.435236 6.911892 7.112668 6.598279 7.525194 + 37 H 4.402544 5.216889 4.976278 4.058238 4.752438 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393374 0.000000 + 23 C 2.392476 1.385603 0.000000 + 24 C 2.760994 2.408709 1.390432 0.000000 + 25 C 2.395552 2.792128 2.412429 1.391868 0.000000 + 26 C 1.394194 2.429301 2.785347 2.404242 1.383215 + 27 H 2.145291 1.080548 2.156109 3.396266 3.872363 + 28 H 3.374592 2.137723 1.081628 2.146743 3.392033 + 29 H 3.842745 3.386699 2.145582 1.081751 2.146233 + 30 H 3.377613 3.873679 3.392784 2.149609 1.081562 + 31 H 2.145150 3.402403 3.868282 3.395191 2.155406 + 32 H 3.807591 4.999290 5.552139 5.135327 4.000780 + 33 C 4.742494 4.753444 6.026399 7.058959 7.049190 + 34 H 5.406012 5.177727 6.331585 7.459905 7.617830 + 35 H 5.456702 5.661525 6.972440 7.923909 7.775838 + 36 H 4.568122 4.510907 5.812517 6.900107 6.933642 + 37 H 4.404774 5.148502 6.424103 6.995058 6.467910 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402002 0.000000 + 28 H 3.866959 2.483200 0.000000 + 29 H 3.382596 4.290089 2.471148 0.000000 + 30 H 2.137106 4.953885 4.285551 2.474078 0.000000 + 31 H 1.083157 4.282993 4.949904 4.289562 2.483383 + 32 H 3.166178 5.708502 6.565535 5.932045 4.093848 + 33 C 6.003496 4.028079 6.378220 8.043407 8.025693 + 34 H 6.696776 4.346460 6.519677 8.376167 8.622669 + 35 H 6.630681 5.013415 7.395067 8.937567 8.700761 + 36 H 5.893686 3.701133 6.137221 7.889465 7.939112 + 37 H 5.200913 4.963266 7.144273 8.041218 7.211969 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.471430 0.000000 + 33 C 6.311128 6.511459 0.000000 + 34 H 7.111594 7.283257 1.089945 0.000000 + 35 H 6.783505 6.738516 1.089859 1.770381 0.000000 + 36 H 6.245089 6.828921 1.094594 1.758512 1.762430 + 37 H 5.046459 4.518003 2.724344 3.646060 2.438815 + 36 37 + 36 H 0.000000 + 37 H 3.272557 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.166951 -0.927387 0.490129 + 2 6 0 2.463036 -1.097191 -1.005021 + 3 8 0 3.497940 -1.707904 -1.263705 + 4 8 0 1.649561 -0.639533 -1.869173 + 5 1 0 0.451597 -0.000960 -1.487908 + 6 1 0 3.121496 -0.810506 1.005178 + 7 7 0 1.274027 0.197767 0.828568 + 8 6 0 1.555852 1.462115 0.499747 + 9 6 0 0.688159 2.506421 0.682654 + 10 1 0 -0.147004 2.372851 1.359456 + 11 8 0 -0.201051 1.835478 -1.016227 + 12 7 0 -0.426780 0.632617 -1.147190 + 13 6 0 0.341244 -0.149991 1.914612 + 14 1 0 -0.677831 0.137183 1.656671 + 15 1 0 0.629336 0.412377 2.803800 + 16 6 0 0.492918 -1.653223 2.121535 + 17 1 0 -0.481578 -2.134493 2.060019 + 18 1 0 0.905147 -1.867726 3.105517 + 19 6 0 1.416577 -2.161582 1.010925 + 20 1 0 2.125680 -2.902482 1.370202 + 21 6 0 -1.657438 0.101548 -0.731594 + 22 6 0 -2.663962 0.923198 -0.228313 + 23 6 0 -3.854752 0.346148 0.182694 + 24 6 0 -4.040565 -1.028357 0.085172 + 25 6 0 -3.031120 -1.837447 -0.428335 + 26 6 0 -1.833456 -1.277611 -0.835111 + 27 1 0 -2.508875 1.991404 -0.178628 + 28 1 0 -4.644323 0.972613 0.575171 + 29 1 0 -4.974896 -1.470356 0.404307 + 30 1 0 -3.178508 -2.905917 -0.508499 + 31 1 0 -1.032535 -1.888150 -1.233857 + 32 1 0 0.842387 -2.614037 0.203403 + 33 6 0 1.015485 3.894978 0.246475 + 34 1 0 0.739621 4.623860 1.008453 + 35 1 0 2.076533 4.008088 0.024716 + 36 1 0 0.459263 4.149063 -0.661376 + 37 1 0 2.438584 1.600455 -0.116847 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4979439 0.3326199 0.2649985 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.8036187627 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.8009169297 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.7934912772 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45937 LenP2D= 93894. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.07D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.998883 0.040206 -0.010011 0.022716 Ang= 5.42 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20734923. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 101. + Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1266 1198. + Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 101. + Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1963 688. + Error on total polarization charges = 0.04315 + SCF Done: E(RM062X) = -879.398422707 A.U. after 14 cycles + NFock= 14 Conv=0.86D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.66 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45937 LenP2D= 93894. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.005940757 0.001621104 0.002111550 + 2 6 0.008818413 0.003058915 -0.010659460 + 3 8 -0.000562670 -0.001848249 0.002469794 + 4 8 -0.005268731 0.000911970 0.006961923 + 5 1 -0.003236145 -0.000707580 0.000568897 + 6 1 -0.001155848 0.001389538 0.000081639 + 7 7 0.001928828 0.006176337 -0.000919153 + 8 6 0.011615262 -0.014307164 0.002354464 + 9 6 -0.003507318 0.004630667 0.007117901 + 10 1 -0.001070262 -0.000184991 -0.001056999 + 11 8 -0.003077320 0.022681173 -0.008179322 + 12 7 0.001172183 -0.021769369 -0.001661731 + 13 6 0.000385233 0.004792853 -0.000867301 + 14 1 -0.000361357 -0.000321057 -0.001446265 + 15 1 -0.000869001 0.000671171 0.000070692 + 16 6 -0.003305463 -0.004591407 0.001594105 + 17 1 0.000897312 -0.001010695 0.001220176 + 18 1 0.000471491 0.001110931 -0.000542729 + 19 6 0.002286670 0.001482935 -0.000445221 + 20 1 -0.000603993 -0.000970243 -0.000674564 + 21 6 0.002448039 0.000040143 0.001331403 + 22 6 0.001216676 -0.000285936 -0.000008949 + 23 6 -0.000088243 -0.001309782 0.000016341 + 24 6 -0.000968780 0.000037149 0.000501063 + 25 6 -0.000078628 0.000365651 0.000130635 + 26 6 0.000348500 -0.000096320 0.000409658 + 27 1 0.000110594 0.000308599 0.000162173 + 28 1 -0.000167106 -0.000032955 0.000024986 + 29 1 0.000013921 0.000071149 -0.000003773 + 30 1 -0.000072027 -0.000055550 0.000047040 + 31 1 -0.000051071 -0.000030507 -0.000396010 + 32 1 -0.000916392 0.000734953 -0.000475755 + 33 6 0.000429349 -0.000182959 0.000236977 + 34 1 0.000599170 -0.000496129 0.000079812 + 35 1 -0.000300818 -0.000630719 -0.000299721 + 36 1 -0.000790129 -0.001108418 0.000280925 + 37 1 -0.000349584 -0.000145207 -0.000135200 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.022681173 RMS 0.004226278 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.034915803 RMS 0.004650819 + Search for a saddle point. + Step number 12 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 10 11 12 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.26423 -0.01071 -0.00509 0.00390 0.00404 + Eigenvalues --- 0.00998 0.01268 0.01684 0.01754 0.01804 + Eigenvalues --- 0.01886 0.01907 0.02095 0.02176 0.02303 + Eigenvalues --- 0.02365 0.02404 0.02492 0.02685 0.02872 + Eigenvalues --- 0.02912 0.03176 0.03310 0.03763 0.03994 + Eigenvalues --- 0.04074 0.04298 0.04453 0.04855 0.04951 + Eigenvalues --- 0.05371 0.05505 0.05544 0.05627 0.05753 + Eigenvalues --- 0.06127 0.06440 0.07014 0.07399 0.08704 + Eigenvalues --- 0.09322 0.09529 0.10464 0.10645 0.10915 + Eigenvalues --- 0.11306 0.11923 0.12062 0.12332 0.12751 + Eigenvalues --- 0.13498 0.14322 0.14539 0.15074 0.15893 + Eigenvalues --- 0.17213 0.18084 0.18444 0.18903 0.19213 + Eigenvalues --- 0.19506 0.20383 0.21096 0.21466 0.22147 + Eigenvalues --- 0.23814 0.24160 0.26802 0.27217 0.27549 + Eigenvalues --- 0.28732 0.29717 0.30200 0.31642 0.32473 + Eigenvalues --- 0.32721 0.32850 0.33002 0.33166 0.33259 + Eigenvalues --- 0.33500 0.33818 0.34112 0.34235 0.34419 + Eigenvalues --- 0.35260 0.35424 0.35567 0.35652 0.35706 + Eigenvalues --- 0.35742 0.35949 0.36723 0.41076 0.42262 + Eigenvalues --- 0.44523 0.45413 0.46782 0.50670 0.51816 + Eigenvalues --- 0.54321 0.62355 0.79040 1.13131 2.73767 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D24 + 1 0.40553 0.37583 0.25688 -0.23173 -0.19758 + A10 R8 D46 D26 D7 + 1 -0.18232 -0.18095 -0.17770 -0.17149 0.16270 + RFO step: Lambda0=2.615878443D-04 Lambda=-1.39395800D-02. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.18701009 RMS(Int)= 0.01477802 + Iteration 2 RMS(Cart)= 0.06299112 RMS(Int)= 0.00124099 + Iteration 3 RMS(Cart)= 0.00192349 RMS(Int)= 0.00087937 + Iteration 4 RMS(Cart)= 0.00000182 RMS(Int)= 0.00087937 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087937 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.89811 0.00792 0.00000 0.05769 0.05769 2.95580 + R2 2.06153 -0.00069 0.00000 -0.00114 -0.00114 2.06039 + R3 2.78876 -0.00542 0.00000 -0.03525 -0.03518 2.75358 + R4 2.90153 0.00049 0.00000 -0.00103 -0.00096 2.90057 + R5 2.32284 -0.00049 0.00000 -0.01460 -0.01460 2.30824 + R6 2.40371 0.00586 0.00000 -0.00052 -0.00052 2.40319 + R7 2.66462 -0.00092 0.00000 -0.05857 -0.05857 2.60604 + R8 2.14553 -0.00329 0.00000 -0.00515 -0.00515 2.14038 + R9 2.52554 -0.01407 0.00000 -0.02324 -0.02324 2.50230 + R10 2.78407 -0.00174 0.00000 -0.01197 -0.01196 2.77211 + R11 2.58894 0.00585 0.00000 0.00956 0.00956 2.59850 + R12 2.05150 -0.00019 0.00000 -0.00203 -0.00203 2.04947 + R13 2.04702 -0.00002 0.00000 -0.00335 -0.00335 2.04367 + R14 2.81911 -0.00237 0.00000 -0.01499 -0.01499 2.80411 + R15 2.32596 0.02201 0.00000 0.04244 0.04244 2.36840 + R16 2.65187 -0.00070 0.00000 -0.01070 -0.01070 2.64117 + R17 2.05930 0.00049 0.00000 0.00007 0.00007 2.05937 + R18 2.06137 0.00019 0.00000 -0.00009 -0.00009 2.06128 + R19 2.88177 0.00244 0.00000 0.02250 0.02242 2.90419 + R20 2.05715 -0.00010 0.00000 -0.00248 -0.00248 2.05467 + R21 2.05639 -0.00034 0.00000 -0.00062 -0.00062 2.05577 + R22 2.89383 0.00211 0.00000 0.01003 0.00995 2.90378 + R23 2.05350 -0.00008 0.00000 -0.00075 -0.00075 2.05275 + R24 2.05841 0.00044 0.00000 0.00615 0.00615 2.06457 + R25 2.63310 -0.00047 0.00000 -0.00341 -0.00338 2.62972 + R26 2.63464 0.00035 0.00000 0.00583 0.00587 2.64051 + R27 2.61841 0.00115 0.00000 0.00558 0.00558 2.62399 + R28 2.04194 0.00031 0.00000 0.00093 0.00093 2.04287 + R29 2.62754 -0.00064 0.00000 -0.00423 -0.00427 2.62327 + R30 2.04398 0.00012 0.00000 0.00048 0.00048 2.04446 + R31 2.63025 0.00007 0.00000 0.00369 0.00365 2.63390 + R32 2.04421 -0.00005 0.00000 -0.00050 -0.00050 2.04372 + R33 2.61390 0.00065 0.00000 -0.00055 -0.00055 2.61335 + R34 2.04386 0.00006 0.00000 0.00007 0.00007 2.04392 + R35 2.04687 0.00015 0.00000 0.00183 0.00183 2.04870 + R36 2.05970 -0.00042 0.00000 0.00053 0.00053 2.06023 + R37 2.05954 -0.00031 0.00000 -0.00144 -0.00144 2.05810 + R38 2.06848 0.00015 0.00000 0.00061 0.00061 2.06909 + A1 1.87886 -0.00091 0.00000 -0.00340 -0.00363 1.87524 + A2 2.00955 0.01148 0.00000 0.04233 0.04213 2.05168 + A3 1.91350 -0.00726 0.00000 -0.02950 -0.02914 1.88435 + A4 1.91715 -0.00484 0.00000 -0.01007 -0.00993 1.90722 + A5 1.93221 0.00271 0.00000 0.00836 0.00822 1.94044 + A6 1.81251 -0.00120 0.00000 -0.00807 -0.00803 1.80448 + A7 2.00725 -0.01132 0.00000 0.01632 0.01522 2.02248 + A8 2.09327 0.01730 0.00000 -0.07916 -0.08032 2.01295 + A9 2.18246 -0.00616 0.00000 0.06122 0.05993 2.24240 + A10 2.12067 0.03492 0.00000 0.01792 0.01792 2.13859 + A11 2.13800 -0.00137 0.00000 -0.00002 -0.00040 2.13760 + A12 1.95215 0.00413 0.00000 0.02212 0.02152 1.97368 + A13 2.13909 -0.00310 0.00000 -0.00395 -0.00447 2.13462 + A14 2.15883 -0.00637 0.00000 0.00018 -0.00105 2.15778 + A15 2.01725 0.00294 0.00000 0.01033 0.00910 2.02635 + A16 2.08712 0.00355 0.00000 0.00667 0.00543 2.09255 + A17 2.06886 0.00060 0.00000 0.01626 0.01062 2.07949 + A18 2.13117 -0.00077 0.00000 0.00682 0.00119 2.13236 + A19 2.05626 0.00033 0.00000 0.01951 0.01388 2.07014 + A20 2.02128 0.00270 0.00000 0.00079 -0.00268 2.01859 + A21 2.16055 -0.00402 0.00000 -0.02582 -0.02919 2.13136 + A22 2.09342 0.00153 0.00000 0.00716 0.00372 2.09714 + A23 1.93413 -0.00046 0.00000 0.00088 0.00065 1.93478 + A24 1.88809 0.00075 0.00000 0.00974 0.01013 1.89822 + A25 1.84391 -0.00128 0.00000 -0.00386 -0.00429 1.83962 + A26 1.87975 -0.00017 0.00000 0.00217 0.00211 1.88186 + A27 1.96590 0.00080 0.00000 -0.01291 -0.01254 1.95336 + A28 1.95122 0.00037 0.00000 0.00483 0.00466 1.95588 + A29 1.91675 0.00237 0.00000 0.02009 0.02034 1.93709 + A30 1.93337 -0.00104 0.00000 -0.00541 -0.00561 1.92776 + A31 1.86379 -0.00180 0.00000 -0.02392 -0.02436 1.83942 + A32 1.87870 -0.00043 0.00000 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3.14135 + D91 -0.00159 0.00011 0.00000 -0.00184 -0.00180 -0.00339 + Item Value Threshold Converged? + Maximum Force 0.034916 0.000450 NO + RMS Force 0.004651 0.000300 NO + Maximum Displacement 0.858288 0.001800 NO + RMS Displacement 0.230224 0.001200 NO + Predicted change in Energy=-1.166529D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.236980 -0.580555 0.298284 + 2 6 0 2.534939 -0.826232 -1.217433 + 3 8 0 3.563724 -1.435750 -1.466576 + 4 8 0 1.615349 -0.465260 -2.018251 + 5 1 0 0.398019 0.013972 -1.582075 + 6 1 0 3.186465 -0.358935 0.786286 + 7 7 0 1.269391 0.455369 0.635718 + 8 6 0 1.406774 1.712084 0.241774 + 9 6 0 0.497335 2.703299 0.526772 + 10 1 0 -0.324950 2.487348 1.195182 + 11 8 0 -0.523181 1.785476 -1.272094 + 12 7 0 -0.555175 0.532664 -1.257636 + 13 6 0 0.374200 0.070987 1.732438 + 14 1 0 -0.668540 0.216919 1.451373 + 15 1 0 0.580291 0.708396 2.593279 + 16 6 0 0.689976 -1.405570 2.018657 + 17 1 0 -0.220533 -1.998814 2.053694 + 18 1 0 1.191580 -1.507880 2.978539 + 19 6 0 1.604618 -1.857207 0.869463 + 20 1 0 2.378254 -2.544178 1.200428 + 21 6 0 -1.564061 -0.135928 -0.558673 + 22 6 0 -2.463924 0.543771 0.256659 + 23 6 0 -3.407019 -0.187467 0.966557 + 24 6 0 -3.446434 -1.571585 0.868134 + 25 6 0 -2.539735 -2.240206 0.047448 + 26 6 0 -1.594423 -1.528580 -0.668413 + 27 1 0 -2.425477 1.622494 0.316087 + 28 1 0 -4.116515 0.329661 1.598748 + 29 1 0 -4.183284 -2.132053 1.427192 + 30 1 0 -2.572210 -3.318511 -0.030372 + 31 1 0 -0.875961 -2.026875 -1.309384 + 32 1 0 1.019750 -2.350499 0.089594 + 33 6 0 0.641400 4.083072 0.000134 + 34 1 0 0.483870 4.824968 0.783313 + 35 1 0 1.626276 4.242981 -0.436423 + 36 1 0 -0.108740 4.262071 -0.777100 + 37 1 0 2.231904 1.913211 -0.432706 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.564141 0.000000 + 3 O 2.367771 1.221468 0.000000 + 4 O 2.401261 1.271713 2.245520 0.000000 + 5 H 2.696478 2.324937 3.483780 1.379060 0.000000 + 6 H 1.090313 2.158180 2.525320 3.216385 3.677448 + 7 N 1.457130 2.584237 3.641419 2.830334 2.423371 + 8 C 2.438982 3.137689 4.180880 3.145162 2.688419 + 9 C 3.723207 4.433021 5.523396 4.215076 3.419003 + 10 H 4.096332 4.997948 6.131675 4.775856 3.788592 + 11 O 3.960137 4.021953 5.207390 3.193098 2.020625 + 12 N 3.384712 3.375946 4.569861 2.507102 1.132643 + 13 C 2.439519 3.765041 4.762038 3.986939 3.315089 + 14 H 3.226086 4.298020 5.399797 4.209491 3.221886 + 15 H 3.110147 4.549424 5.475459 4.869807 4.236630 + 16 C 2.456329 3.769854 4.517320 4.247013 3.881444 + 17 H 3.336509 4.434844 5.199032 4.722603 4.201515 + 18 H 3.022674 4.458188 5.038980 5.121967 4.872882 + 19 C 1.534916 2.506699 3.077791 3.205701 3.311681 + 20 H 2.165557 2.970176 3.121996 3.906894 4.267059 + 21 C 3.921732 4.208596 5.367309 3.513898 2.218013 + 22 C 4.833668 5.388737 6.574236 4.778476 3.442724 + 23 C 5.697002 6.362758 7.487963 5.848968 4.584148 + 24 C 5.797246 6.378241 7.389968 5.931005 4.826731 + 25 C 5.063040 5.417708 6.339687 4.968125 4.045623 + 26 C 4.063607 4.224493 5.220360 3.640789 2.680311 + 27 H 5.156767 5.740529 6.957102 5.112350 3.763309 + 28 H 6.548786 7.314971 8.455705 6.824137 5.531574 + 29 H 6.700849 7.337147 8.299088 6.947908 5.886379 + 30 H 5.543710 5.805474 6.577016 5.443193 4.726043 + 31 H 3.790362 3.617214 4.481622 3.024527 2.421248 + 32 H 2.158217 2.515453 3.119331 2.889960 2.961714 + 33 C 4.938035 5.400854 6.414719 5.070481 4.372665 + 34 H 5.703361 6.336082 7.331036 6.092251 5.361727 + 35 H 4.917240 5.208893 6.087931 4.966873 4.550346 + 36 H 5.487247 5.750979 6.813775 5.182721 4.353290 + 37 H 2.598700 2.865689 3.749423 2.924246 2.879461 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.088285 0.000000 + 8 C 2.784406 1.324160 0.000000 + 9 C 4.083631 2.379313 1.375067 0.000000 + 10 H 4.538563 2.642700 2.123414 1.081462 0.000000 + 11 O 4.753620 2.936366 2.453958 2.262691 2.572814 + 12 N 4.355735 2.630552 2.736514 3.000591 3.144855 + 13 C 2.998144 1.466939 2.445708 2.897906 2.572208 + 14 H 3.954114 2.116065 2.829413 2.897626 2.310527 + 15 H 3.346127 2.090676 2.687013 2.873494 2.436967 + 16 C 2.974330 2.389840 3.659355 4.375573 4.106458 + 17 H 3.987877 3.202115 4.438687 4.995667 4.568763 + 18 H 3.178933 3.057649 4.231355 4.922111 4.630559 + 19 C 2.180362 2.348408 3.629459 4.705500 4.764922 + 20 H 2.366433 3.247423 4.469738 5.614952 5.711707 + 21 C 4.942281 3.131238 3.589112 3.672704 3.390130 + 22 C 5.746502 3.753551 4.043202 3.674994 3.038672 + 23 C 6.598176 4.731965 5.225533 4.877901 4.087304 + 24 C 6.743335 5.138245 5.893084 5.826189 5.130844 + 25 C 6.072432 4.703363 5.588675 5.821666 5.345309 + 26 C 5.132359 3.719978 4.509715 4.869571 4.605673 + 27 H 5.970012 3.887981 3.834018 3.123357 2.435774 + 28 H 7.380229 5.472770 5.853135 5.298198 4.381147 + 29 H 7.607096 6.087105 6.887043 6.789668 6.023242 + 30 H 6.525975 5.426208 6.419755 6.781940 6.345089 + 31 H 4.865918 3.814117 4.647235 5.256611 5.191789 + 32 H 3.024295 2.869402 4.083813 5.099502 5.141528 + 33 C 5.179461 3.736117 2.503152 1.483871 2.215469 + 34 H 5.846100 4.442097 3.291665 2.137165 2.507647 + 35 H 5.010672 3.952576 2.629367 2.138428 3.090577 + 36 H 5.886955 4.287922 3.136450 2.120655 2.662007 + 37 H 2.749504 2.047746 1.084535 2.133909 3.084989 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.253305 0.000000 + 13 C 3.573791 3.165032 0.000000 + 14 H 3.146232 2.729703 1.089772 0.000000 + 15 H 4.161594 4.018671 1.090785 1.762123 0.000000 + 16 C 4.741684 4.005152 1.536833 2.190856 2.193416 + 17 H 5.047110 4.181539 2.177381 2.339439 2.874275 + 18 H 5.643978 5.015990 2.171106 2.960949 2.331090 + 19 C 4.731061 3.860147 2.444705 3.131751 3.256241 + 20 H 5.768674 4.910605 3.337417 4.119416 3.968872 + 21 C 2.298738 1.397647 3.008133 2.228619 3.904604 + 22 C 2.765032 2.436501 3.233636 2.181187 3.841112 + 23 C 4.149769 3.687633 3.866651 2.810309 4.398572 + 24 C 4.939215 4.160065 4.247624 3.354938 4.938517 + 25 C 4.691887 3.651100 4.083115 3.392616 4.991000 + 26 C 3.534821 2.382424 3.492589 2.897848 4.513544 + 27 H 2.483468 2.676260 3.500203 2.520187 3.880183 + 28 H 4.824229 4.569823 4.500146 3.452964 4.815862 + 29 H 6.002461 5.241393 5.071216 4.227491 5.667413 + 30 H 5.638358 4.517317 4.824679 4.280046 5.747851 + 31 H 3.828821 2.580082 3.900848 3.563625 4.983288 + 32 H 4.619645 3.550781 2.996543 3.361013 3.977236 + 33 C 2.872936 3.952110 4.378253 4.332340 4.256356 + 34 H 3.804913 4.865076 4.849042 4.796715 4.497937 + 35 H 3.370140 4.381732 4.865921 5.003912 4.771422 + 36 H 2.559356 3.786647 4.908788 4.652174 4.945990 + 37 H 2.882947 3.217799 3.395983 3.852238 3.651847 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087287 0.000000 + 18 H 1.087864 1.757958 0.000000 + 19 C 1.536617 2.180282 2.177345 0.000000 + 20 H 2.194586 2.789118 2.375666 1.086269 0.000000 + 21 C 3.651753 3.478487 4.689102 3.878517 4.943274 + 22 C 4.105077 3.837561 4.998061 4.763744 5.820036 + 23 C 4.401824 3.823158 5.190248 5.283366 6.251253 + 24 C 4.296644 3.463309 5.095982 5.059121 5.914672 + 25 C 3.874702 3.076035 4.801074 4.242412 5.060473 + 26 C 3.529016 3.085216 4.589390 3.564677 4.506237 + 27 H 4.666258 4.582022 5.474577 5.353149 6.420206 + 28 H 5.127349 4.561518 5.784138 6.168112 7.113342 + 29 H 4.962487 4.014182 5.628982 5.821204 6.578378 + 30 H 4.301130 3.408125 5.147625 4.515639 5.159608 + 31 H 3.730152 3.426466 4.788567 3.305970 4.142062 + 32 H 2.173229 2.349399 3.014223 1.092522 1.765502 + 33 C 5.848246 6.476833 6.358643 6.080332 6.955416 + 34 H 6.355168 6.976679 6.739796 6.776058 7.620170 + 35 H 6.229784 6.969318 6.702487 6.238437 7.022128 + 36 H 6.369957 6.872013 7.006282 6.564474 7.511377 + 37 H 4.404659 5.244098 4.941936 4.037967 4.749406 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.391586 0.000000 + 23 C 2.392796 1.388557 0.000000 + 24 C 2.764094 2.411215 1.388173 0.000000 + 25 C 2.397354 2.792855 2.410535 1.393801 0.000000 + 26 C 1.397299 2.430315 2.785178 2.406818 1.382926 + 27 H 2.144596 1.081042 2.159280 3.398418 3.873715 + 28 H 3.374353 2.139650 1.081883 2.144188 3.390720 + 29 H 3.845583 3.389156 2.143873 1.081489 2.148638 + 30 H 3.379985 3.874446 3.390311 2.150193 1.081597 + 31 H 2.147727 3.403284 3.869055 3.399442 2.157463 + 32 H 3.464196 4.532185 5.004404 4.599960 3.561443 + 33 C 4.793359 4.715453 5.963318 7.031284 7.078538 + 34 H 5.532219 5.224510 6.348000 7.508021 7.720128 + 35 H 5.419229 5.558261 6.850641 7.825819 7.721496 + 36 H 4.637679 4.521206 5.806666 6.919432 6.990652 + 37 H 4.315576 4.939777 6.178044 6.788189 6.344286 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.404285 0.000000 + 28 H 3.867044 2.485205 0.000000 + 29 H 3.384959 4.291977 2.468588 0.000000 + 30 H 2.137058 4.955309 4.283464 2.475427 0.000000 + 31 H 1.084126 4.284980 4.950928 4.293984 2.486253 + 32 H 2.843242 5.263607 5.986821 5.376659 3.722044 + 33 C 6.077540 3.944617 6.267489 7.996365 8.069179 + 34 H 6.840642 4.351833 6.483538 8.402206 8.736015 + 35 H 6.613444 4.883639 7.241246 8.824122 8.658425 + 36 H 5.979189 3.678274 6.096783 7.895926 8.005717 + 37 H 5.151918 4.726141 6.851048 7.808843 7.114232 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.378149 0.000000 + 33 C 6.430294 6.445307 0.000000 + 34 H 7.292207 7.228813 1.090226 0.000000 + 35 H 6.806934 6.642179 1.089098 1.769620 0.000000 + 36 H 6.357893 6.763928 1.094917 1.761513 1.768249 + 37 H 5.094278 4.463332 2.724950 3.607306 2.407203 + 36 37 + 36 H 0.000000 + 37 H 3.333821 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.879498 -1.077420 0.671448 + 2 6 0 2.406953 -1.389377 -0.767653 + 3 8 0 3.302246 -2.217185 -0.839533 + 4 8 0 1.766745 -0.831937 -1.714569 + 5 1 0 0.625626 -0.087626 -1.500902 + 6 1 0 2.739641 -1.075287 1.341472 + 7 7 0 1.120395 0.152096 0.859281 + 8 6 0 1.609251 1.343566 0.551358 + 9 6 0 0.906000 2.516173 0.697098 + 10 1 0 -0.058598 2.494604 1.185611 + 11 8 0 0.080270 1.847682 -1.300667 + 12 7 0 -0.232541 0.634832 -1.344428 + 13 6 0 -0.035519 -0.015535 1.746791 + 14 1 0 -0.943378 0.362151 1.276952 + 15 1 0 0.134316 0.561413 2.656789 + 16 6 0 -0.119565 -1.524261 2.027040 + 17 1 0 -1.128127 -1.895410 1.861983 + 18 1 0 0.147988 -1.734441 3.060330 + 19 6 0 0.878767 -2.175444 1.057255 + 20 1 0 1.399207 -3.018863 1.501965 + 21 6 0 -1.482265 0.214847 -0.880511 + 22 6 0 -2.350035 1.083672 -0.225813 + 23 6 0 -3.553060 0.587790 0.258873 + 24 6 0 -3.880068 -0.751641 0.097578 + 25 6 0 -3.002249 -1.611244 -0.560600 + 26 6 0 -1.800309 -1.134985 -1.051518 + 27 1 0 -2.084405 2.125756 -0.115563 + 28 1 0 -4.239347 1.254487 0.763844 + 29 1 0 -4.818450 -1.128492 0.481037 + 30 1 0 -3.258470 -2.654338 -0.687720 + 31 1 0 -1.099536 -1.785404 -1.562597 + 32 1 0 0.363508 -2.525849 0.159854 + 33 6 0 1.454749 3.825531 0.265438 + 34 1 0 1.315957 4.586455 1.033764 + 35 1 0 2.516545 3.756422 0.033170 + 36 1 0 0.931115 4.167387 -0.633331 + 37 1 0 2.574452 1.350031 0.056826 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4935161 0.3623727 0.2795113 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1552.5362129385 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1552.5334874717 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1552.5266275256 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 46301 LenP2D= 95141. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 6.65D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.997967 0.017047 0.034088 0.051085 Ang= 7.31 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 19614747. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1248. + Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1839 635. + Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1225. + Iteration 1 A^-1*A deviation from orthogonality is 7.68D-15 for 777 750. + Error on total polarization charges = 0.04306 + SCF Done: E(RM062X) = -879.395564165 A.U. after 16 cycles + NFock= 16 Conv=0.61D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.30 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 46301 LenP2D= 95141. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.006651164 -0.008203786 -0.002460143 + 2 6 -0.012926435 0.003448326 0.015576642 + 3 8 0.001047231 0.002662530 -0.003500666 + 4 8 0.003774616 -0.000960463 -0.005619748 + 5 1 0.001766503 -0.002355481 -0.006684105 + 6 1 0.000666791 0.000044824 0.000994802 + 7 7 -0.006707472 -0.005435858 -0.001395363 + 8 6 0.001350884 0.015298205 0.005550991 + 9 6 0.003079653 -0.008064078 -0.007467422 + 10 1 0.000227757 0.000668616 0.001732127 + 11 8 -0.000945049 -0.021430403 0.001954657 + 12 7 -0.001205590 0.023346041 0.004868011 + 13 6 0.003741774 -0.003061275 0.004619681 + 14 1 0.005995673 0.000553145 0.004028040 + 15 1 0.000166057 0.000482544 0.000119914 + 16 6 0.002358626 0.002340662 -0.002446690 + 17 1 -0.000237770 -0.000144657 0.000480417 + 18 1 0.000803876 0.000702031 -0.000043572 + 19 6 -0.000171130 -0.000964126 0.001119260 + 20 1 -0.000634038 -0.001476672 -0.000829454 + 21 6 -0.002352101 -0.003022117 -0.006763231 + 22 6 -0.006682404 0.000455069 -0.004031255 + 23 6 -0.000327051 0.001674840 -0.000403644 + 24 6 0.000768738 -0.000201083 -0.000384960 + 25 6 0.000308713 -0.000013740 -0.000502160 + 26 6 0.000029451 0.000364938 0.001037059 + 27 1 0.000109012 -0.000142860 -0.000037869 + 28 1 0.000262868 0.000011006 0.000072173 + 29 1 -0.000085618 -0.000039104 -0.000064949 + 30 1 0.000001285 0.000001701 -0.000156971 + 31 1 -0.000895341 0.000233094 0.000252338 + 32 1 0.000789990 0.000665104 0.001022558 + 33 6 -0.000372982 0.001471899 -0.000262639 + 34 1 0.000021975 0.000457957 0.000105729 + 35 1 -0.000167465 -0.000158797 -0.000709721 + 36 1 0.000035184 0.000934050 0.000536463 + 37 1 -0.000247379 -0.000142084 -0.000306300 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.023346041 RMS 0.004677247 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.088719251 RMS 0.010745577 + Search for a saddle point. + Step number 13 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 12 13 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.26633 -0.01655 -0.00318 0.00402 0.00603 + Eigenvalues --- 0.01009 0.01649 0.01687 0.01755 0.01803 + Eigenvalues --- 0.01888 0.01909 0.02116 0.02184 0.02306 + Eigenvalues --- 0.02367 0.02413 0.02502 0.02686 0.02872 + Eigenvalues --- 0.02912 0.03177 0.03380 0.03771 0.03996 + Eigenvalues --- 0.04077 0.04323 0.04460 0.04859 0.04952 + Eigenvalues --- 0.05374 0.05521 0.05546 0.05640 0.05765 + Eigenvalues --- 0.06131 0.06440 0.07026 0.07412 0.08727 + Eigenvalues --- 0.09334 0.09567 0.10463 0.10482 0.10915 + Eigenvalues --- 0.11306 0.11921 0.12061 0.12332 0.12808 + Eigenvalues --- 0.13533 0.14303 0.14548 0.15256 0.16016 + Eigenvalues --- 0.17296 0.18090 0.18550 0.18905 0.19288 + Eigenvalues --- 0.19685 0.20902 0.21094 0.21672 0.22360 + Eigenvalues --- 0.23906 0.24219 0.26947 0.27282 0.27571 + Eigenvalues --- 0.28941 0.29901 0.30207 0.31811 0.32705 + Eigenvalues --- 0.32803 0.32850 0.33149 0.33168 0.33447 + Eigenvalues --- 0.33531 0.33819 0.34116 0.34258 0.34419 + Eigenvalues --- 0.35423 0.35509 0.35568 0.35702 0.35717 + Eigenvalues --- 0.35754 0.36557 0.37211 0.41077 0.42453 + Eigenvalues --- 0.44834 0.45486 0.46893 0.50671 0.51918 + Eigenvalues --- 0.54327 0.62428 0.79041 1.13781 2.75561 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D24 + 1 -0.40034 -0.38229 -0.25498 0.22867 0.21484 + D26 A10 R8 D7 D39 + 1 0.18777 0.18492 0.17987 -0.15348 0.14823 + RFO step: Lambda0=7.590715768D-03 Lambda=-3.18616507D-02. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.34860937 RMS(Int)= 0.02421600 + Iteration 2 RMS(Cart)= 0.06420717 RMS(Int)= 0.00200788 + Iteration 3 RMS(Cart)= 0.00235716 RMS(Int)= 0.00052272 + Iteration 4 RMS(Cart)= 0.00000817 RMS(Int)= 0.00052269 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052269 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.95580 0.00001 0.00000 -0.05772 -0.05771 2.89809 + R2 2.06039 0.00103 0.00000 0.00490 0.00490 2.06529 + R3 2.75358 0.00205 0.00000 0.00675 0.00686 2.76044 + R4 2.90057 0.00020 0.00000 -0.01968 -0.02000 2.88057 + R5 2.30824 0.00027 0.00000 0.01298 0.01298 2.32122 + R6 2.40319 0.01345 0.00000 -0.01069 -0.01067 2.39252 + R7 2.60604 0.00473 0.00000 0.02798 0.02795 2.63400 + R8 2.14038 0.00833 0.00000 -0.02545 -0.02543 2.11495 + R9 2.50230 0.01060 0.00000 -0.00706 -0.00706 2.49524 + R10 2.77211 -0.00052 0.00000 -0.01665 -0.01642 2.75570 + R11 2.59850 -0.00654 0.00000 0.01607 0.01607 2.61457 + R12 2.04947 -0.00002 0.00000 -0.00050 -0.00050 2.04898 + R13 2.04367 0.00076 0.00000 0.00416 0.00416 2.04783 + R14 2.80411 0.00260 0.00000 0.00676 0.00676 2.81087 + R15 2.36840 -0.02147 0.00000 -0.01569 -0.01569 2.35271 + R16 2.64117 0.00125 0.00000 -0.00298 -0.00298 2.63819 + R17 2.05937 -0.00670 0.00000 -0.00957 -0.00957 2.04980 + R18 2.06128 0.00041 0.00000 0.00287 0.00287 2.06415 + R19 2.90419 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3 O 2.338121 1.228335 0.000000 + 4 O 2.414331 1.266067 2.221482 0.000000 + 5 H 2.888707 2.383779 3.505539 1.393853 0.000000 + 6 H 1.092904 2.110791 2.492567 3.163250 3.829394 + 7 N 1.460760 2.516879 3.596411 2.779341 2.596195 + 8 C 2.445972 2.994889 4.094786 2.886751 2.606087 + 9 C 3.743214 4.304292 5.442931 3.968484 3.297406 + 10 H 4.127872 4.885839 6.063206 4.580005 3.702558 + 11 O 4.061916 3.973172 5.148472 3.073917 1.962663 + 12 N 3.672092 3.449574 4.607304 2.497210 1.119185 + 13 C 2.424930 3.721045 4.722500 4.014806 3.556616 + 14 H 3.206644 4.256164 5.357411 4.258268 3.452337 + 15 H 3.102860 4.489962 5.433712 4.844251 4.435412 + 16 C 2.430978 3.764927 4.494635 4.361675 4.175467 + 17 H 3.326217 4.471303 5.206082 4.918062 4.541631 + 18 H 2.970470 4.420024 4.987722 5.186319 5.138947 + 19 C 1.524332 2.534700 3.072087 3.347643 3.578621 + 20 H 2.164484 3.008870 3.126378 4.038511 4.510701 + 21 C 4.405524 4.399038 5.524560 3.592312 2.239009 + 22 C 5.293078 5.551823 6.728495 4.818941 3.443731 + 23 C 6.270284 6.601091 7.726477 5.941351 4.602964 + 24 C 6.482632 6.703450 7.712810 6.095621 4.872935 + 25 C 5.780375 5.785206 6.689028 5.181206 4.112276 + 26 C 4.705473 4.549424 5.501849 3.839069 2.751545 + 27 H 5.476020 5.814035 7.031754 5.081463 3.735256 + 28 H 7.088121 7.529640 8.681614 6.892081 5.539016 + 29 H 7.417665 7.687289 8.658341 7.127050 5.935263 + 30 H 6.302634 6.222649 6.983758 5.698634 4.804587 + 31 H 4.424010 3.986168 4.787424 3.288343 2.521703 + 32 H 2.150819 2.584251 3.140481 3.118589 3.228109 + 33 C 4.949967 5.247417 6.309349 4.750572 4.156431 + 34 H 5.630149 6.098837 7.122756 5.730036 5.179394 + 35 H 4.890304 4.950928 5.894452 4.450978 4.132866 + 36 H 5.606255 5.767339 6.875704 5.064567 4.255553 + 37 H 2.606948 2.690648 3.644682 2.551621 2.694369 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.093684 0.000000 + 8 C 2.835282 1.320424 0.000000 + 9 C 4.144560 2.395241 1.383571 0.000000 + 10 H 4.622437 2.671885 2.136205 1.083664 0.000000 + 11 O 4.823714 3.071070 2.373516 2.132555 2.513185 + 12 N 4.616759 2.966160 2.787643 2.984923 3.185851 + 13 C 2.980762 1.458252 2.449749 2.933459 2.641775 + 14 H 3.932847 2.095226 2.786361 2.873773 2.286462 + 15 H 3.335268 2.082406 2.721410 2.947720 2.583454 + 16 C 2.943797 2.383734 3.661814 4.407152 4.167916 + 17 H 3.966571 3.205921 4.433920 5.012854 4.598507 + 18 H 3.109148 3.032786 4.239720 4.972708 4.737280 + 19 C 2.177059 2.353709 3.624212 4.718474 4.792583 + 20 H 2.378579 3.263984 4.492096 5.656661 5.774980 + 21 C 5.435708 3.661617 3.781954 3.768712 3.561653 + 22 C 6.252230 4.265803 4.270137 3.818747 3.283012 + 23 C 7.256763 5.328759 5.521687 5.079539 4.392814 + 24 C 7.528194 5.811211 6.225170 6.044468 5.440794 + 25 C 6.863547 5.381799 5.897547 6.008608 5.609632 + 26 C 5.795557 4.339880 4.755832 5.001280 4.805067 + 27 H 6.326754 4.257081 3.987142 3.217407 2.629942 + 28 H 8.021147 6.029743 6.147127 5.508398 4.696688 + 29 H 8.451801 6.774011 7.243420 7.030147 6.354005 + 30 H 7.378351 6.111337 6.738673 6.975164 6.609581 + 31 H 5.500848 4.382342 4.856540 5.358575 5.348443 + 32 H 3.026524 2.859786 4.032258 5.056306 5.094450 + 33 C 5.228762 3.747085 2.508953 1.487448 2.222045 + 34 H 5.770174 4.390951 3.228752 2.146628 2.617355 + 35 H 5.065156 3.930721 2.610371 2.134493 3.101118 + 36 H 6.035687 4.379643 3.222813 2.116900 2.552663 + 37 H 2.810610 2.044265 1.084273 2.132032 3.087552 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.244999 0.000000 + 13 C 3.808012 3.629104 0.000000 + 14 H 3.425137 3.211570 1.084707 0.000000 + 15 H 4.356876 4.438147 1.092303 1.750601 0.000000 + 16 C 4.979761 4.485346 1.538837 2.197273 2.208842 + 17 H 5.342458 4.708218 2.181124 2.357892 2.878905 + 18 H 5.857804 5.480103 2.166128 2.970305 2.344323 + 19 C 4.901362 4.239112 2.448848 3.128269 3.276399 + 20 H 5.923079 5.262535 3.350745 4.121643 4.007450 + 21 C 2.280793 1.396072 3.811017 3.077321 4.672234 + 22 C 2.748188 2.439711 4.069010 3.097745 4.712314 + 23 C 4.130494 3.689947 4.852744 3.806038 5.482871 + 24 C 4.921117 4.162877 5.333353 4.381039 6.117049 + 25 C 4.674241 3.651964 5.138745 4.367212 6.084093 + 26 C 3.520069 2.383376 4.416423 3.777388 5.412579 + 27 H 2.468233 2.678322 4.111138 3.179564 4.543666 + 28 H 4.803647 4.571009 5.420000 4.337320 5.884695 + 29 H 5.984152 5.244235 6.167987 5.210895 6.904259 + 30 H 5.621310 4.517449 5.867271 5.190351 6.852417 + 31 H 3.821544 2.583710 4.697681 4.281445 5.754441 + 32 H 4.778976 3.884426 2.988201 3.343519 3.981585 + 33 C 2.607495 3.776140 4.412734 4.324770 4.321561 + 34 H 3.644324 4.792280 4.868619 4.826285 4.533813 + 35 H 2.873933 3.982782 4.885796 4.956952 4.868655 + 36 H 2.405484 3.641659 4.959400 4.647248 4.987946 + 37 H 2.687296 3.125062 3.395764 3.812443 3.678247 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.086511 0.000000 + 18 H 1.088204 1.761326 0.000000 + 19 C 1.535779 2.184705 2.168361 0.000000 + 20 H 2.196523 2.781179 2.375371 1.086107 0.000000 + 21 C 4.509439 4.405185 5.560211 4.527655 5.573837 + 22 C 4.963868 4.753652 5.926656 5.368430 6.439080 + 23 C 5.504059 5.027421 6.435544 6.052443 7.069409 + 24 C 5.623474 4.976042 6.590950 6.013831 6.939175 + 25 C 5.228723 4.648973 6.264399 5.279498 6.147356 + 26 C 4.662553 4.355855 5.747367 4.479647 5.410144 + 27 H 5.268786 5.213348 6.140655 5.769827 6.853932 + 28 H 6.154895 5.655121 6.996923 6.879179 7.892341 + 29 H 6.339861 5.568952 7.245221 6.815254 7.680314 + 30 H 5.708432 5.042259 6.711107 5.631796 6.370365 + 31 H 4.754827 4.556634 5.828628 4.219999 5.041719 + 32 H 2.174697 2.367299 3.017499 1.091382 1.760715 + 33 C 5.877993 6.499036 6.403072 6.086988 6.988693 + 34 H 6.366311 7.009824 6.749728 6.739283 7.595307 + 35 H 6.238438 6.955615 6.753146 6.199592 7.024886 + 36 H 6.425613 6.910585 7.061774 6.644044 7.614599 + 37 H 4.401772 5.237535 4.939513 4.028063 4.767483 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.395530 0.000000 + 23 C 2.396866 1.386569 0.000000 + 24 C 2.767819 2.409705 1.388873 0.000000 + 25 C 2.397649 2.789740 2.409497 1.393097 0.000000 + 26 C 1.395886 2.428573 2.784605 2.406785 1.382357 + 27 H 2.146766 1.081111 2.156933 3.396933 3.870684 + 28 H 3.377677 2.137124 1.081757 2.145691 3.390363 + 29 H 3.849284 3.387818 2.144924 1.081465 2.148443 + 30 H 3.379303 3.871348 3.389480 2.149230 1.081613 + 31 H 2.146247 3.402654 3.867625 3.396878 2.153970 + 32 H 4.004045 4.985717 5.572713 5.340500 4.443483 + 33 C 4.678783 4.636620 5.932765 7.011183 7.033452 + 34 H 5.588152 5.373515 6.581015 7.739765 7.883869 + 35 H 5.110393 5.318517 6.673036 7.647900 7.498802 + 36 H 4.402577 4.212405 5.478866 6.619243 6.736549 + 37 H 4.350893 5.018264 6.325505 6.967617 6.499599 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402415 0.000000 + 28 H 3.866336 2.481258 0.000000 + 29 H 3.384908 4.290661 2.471409 0.000000 + 30 H 2.135962 4.952295 4.283690 2.474899 0.000000 + 31 H 1.083215 4.284891 4.949335 4.290752 2.480835 + 32 H 3.676274 5.562402 6.489077 6.128733 4.687455 + 33 C 5.993540 3.839159 6.256386 7.998262 8.032672 + 34 H 6.922370 4.480649 6.764398 8.675845 8.903133 + 35 H 6.334452 4.635657 7.103914 8.677681 8.443070 + 36 H 5.766141 3.335199 5.742101 7.584406 7.765445 + 37 H 5.243389 4.753784 7.008070 8.017580 7.285727 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 3.301324 0.000000 + 33 C 6.335974 6.398472 0.000000 + 34 H 7.323140 7.164343 1.091176 0.000000 + 35 H 6.505727 6.517159 1.089390 1.770083 0.000000 + 36 H 6.200344 6.800974 1.092980 1.762552 1.772339 + 37 H 5.159516 4.408717 2.713936 3.487240 2.355528 + 36 37 + 36 H 0.000000 + 37 H 3.456915 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.336626 -0.864881 0.369805 + 2 6 0 2.406931 -1.013615 -1.154949 + 3 8 0 3.323020 -1.718462 -1.570617 + 4 8 0 1.525800 -0.446437 -1.865472 + 5 1 0 0.272984 0.005663 -1.454520 + 6 1 0 3.363731 -0.686329 0.697848 + 7 7 0 1.485652 0.229551 0.830111 + 8 6 0 1.533018 1.444676 0.315576 + 9 6 0 0.696476 2.485844 0.676734 + 10 1 0 -0.076211 2.316336 1.417375 + 11 8 0 -0.395991 1.799181 -1.021147 + 12 7 0 -0.645463 0.592733 -1.200790 + 13 6 0 0.780835 -0.097403 2.064142 + 14 1 0 -0.279365 0.102550 1.951967 + 15 1 0 1.147718 0.556076 2.858804 + 16 6 0 1.078318 -1.585190 2.321078 + 17 1 0 0.168861 -2.133678 2.550325 + 18 1 0 1.757760 -1.686674 3.165026 + 19 6 0 1.743846 -2.100821 1.036628 + 20 1 0 2.512971 -2.842363 1.232043 + 21 6 0 -1.835337 0.058821 -0.702641 + 22 6 0 -2.683237 0.795798 0.125268 + 23 6 0 -3.838318 0.198398 0.606386 + 24 6 0 -4.140463 -1.117167 0.279329 + 25 6 0 -3.286017 -1.843806 -0.546889 + 26 6 0 -2.134336 -1.261634 -1.042486 + 27 1 0 -2.436082 1.819902 0.368015 + 28 1 0 -4.506144 0.766099 1.240358 + 29 1 0 -5.040966 -1.576735 0.663332 + 30 1 0 -3.522926 -2.867146 -0.804835 + 31 1 0 -1.462011 -1.808825 -1.692037 + 32 1 0 1.002760 -2.552128 0.374638 + 33 6 0 0.816903 3.836124 0.064571 + 34 1 0 1.050905 4.598876 0.808962 + 35 1 0 1.592928 3.848690 -0.699887 + 36 1 0 -0.134414 4.108238 -0.399707 + 37 1 0 2.232074 1.590329 -0.500361 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4870843 0.3072211 0.2586632 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1513.5191507735 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1513.5164148884 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1513.5084281532 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45613 LenP2D= 92665. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.88D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.994662 -0.019911 -0.077957 -0.064600 Ang= -11.85 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20924643. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2636. + Iteration 1 A*A^-1 deviation from orthogonality is 4.67D-15 for 1432 944. + Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2636. + Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2640 2638. + Error on total polarization charges = 0.04391 + SCF Done: E(RM062X) = -879.392806815 A.U. after 14 cycles + NFock= 14 Conv=0.95D-08 -V/T= 2.0047 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.01 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45613 LenP2D= 92665. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.004149215 0.005733403 -0.002037796 + 2 6 0.004509546 -0.006001021 -0.004529117 + 3 8 0.000617249 0.000461122 0.001192535 + 4 8 -0.002734244 -0.001261069 -0.002182196 + 5 1 -0.001590586 -0.004299774 -0.008370304 + 6 1 -0.000786570 -0.000586496 0.002419179 + 7 7 -0.002651299 -0.001504205 -0.004951292 + 8 6 0.006773381 0.008436779 0.009773452 + 9 6 -0.007667710 -0.007142862 -0.010281595 + 10 1 0.004224606 0.002508526 0.003686967 + 11 8 -0.000628321 0.003513436 -0.005513308 + 12 7 0.000626886 0.006231463 0.009935641 + 13 6 -0.001120421 -0.001892208 0.003598324 + 14 1 -0.005727492 -0.001103429 -0.002030894 + 15 1 -0.000027665 -0.001369923 0.000682059 + 16 6 0.002342440 0.003796142 -0.000573878 + 17 1 0.000047435 -0.000192004 0.000662433 + 18 1 -0.000048657 0.000272177 0.000251640 + 19 6 -0.003105005 -0.001713292 0.000641977 + 20 1 -0.000293676 -0.000597335 -0.000369446 + 21 6 0.000619536 -0.005554678 0.005170683 + 22 6 0.000818787 0.000888044 -0.002117969 + 23 6 0.000499550 0.000466957 0.000104154 + 24 6 0.000385625 -0.000551016 -0.000659393 + 25 6 -0.000932377 -0.000029345 0.000168139 + 26 6 0.000697581 -0.000662862 0.001036780 + 27 1 -0.000268645 -0.000025783 -0.000112465 + 28 1 0.000116656 -0.000094806 0.000333371 + 29 1 -0.000115445 -0.000044847 -0.000081823 + 30 1 -0.000020501 0.000004052 -0.000140708 + 31 1 0.000192207 0.000066788 0.000295486 + 32 1 -0.000475260 0.000742396 -0.000169720 + 33 6 0.001778060 -0.000044687 0.003171907 + 34 1 0.000024388 0.000232885 0.000317543 + 35 1 -0.000382729 0.000304435 -0.000169619 + 36 1 0.000297455 0.000975548 -0.000171415 + 37 1 -0.000143998 0.000037493 0.001020669 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010281595 RMS 0.003152876 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.017720144 RMS 0.003290653 + Search for a saddle point. + Step number 14 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 13 14 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.26582 -0.00679 -0.00033 0.00407 0.01006 + Eigenvalues --- 0.01064 0.01627 0.01686 0.01763 0.01807 + Eigenvalues --- 0.01888 0.01911 0.02114 0.02205 0.02305 + Eigenvalues --- 0.02375 0.02416 0.02564 0.02706 0.02874 + Eigenvalues --- 0.02912 0.03197 0.03372 0.03774 0.03996 + Eigenvalues --- 0.04079 0.04321 0.04465 0.04914 0.04955 + Eigenvalues --- 0.05375 0.05545 0.05552 0.05643 0.05775 + Eigenvalues --- 0.06141 0.06510 0.07074 0.07414 0.08754 + Eigenvalues --- 0.09398 0.09595 0.10371 0.10465 0.10917 + Eigenvalues --- 0.11307 0.11919 0.12062 0.12332 0.12868 + Eigenvalues --- 0.13598 0.14354 0.14585 0.15320 0.16019 + Eigenvalues --- 0.17363 0.18096 0.18619 0.18908 0.19286 + Eigenvalues --- 0.19662 0.21105 0.21382 0.21779 0.22452 + Eigenvalues --- 0.23927 0.24256 0.26965 0.27335 0.27596 + Eigenvalues --- 0.29019 0.30008 0.30200 0.31823 0.32710 + Eigenvalues --- 0.32794 0.32851 0.33154 0.33181 0.33489 + Eigenvalues --- 0.33646 0.33819 0.34119 0.34276 0.34419 + Eigenvalues --- 0.35423 0.35528 0.35569 0.35707 0.35725 + Eigenvalues --- 0.35758 0.36621 0.37884 0.41078 0.42657 + Eigenvalues --- 0.45098 0.45768 0.47207 0.50672 0.51971 + Eigenvalues --- 0.54333 0.62644 0.79046 1.14185 2.75745 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D24 + 1 0.40146 0.38484 0.25477 -0.22860 -0.20472 + D26 A10 R8 D39 D7 + 1 -0.19050 -0.18878 -0.17959 -0.14952 0.14687 + RFO step: Lambda0=1.030676673D-04 Lambda=-1.13582814D-02. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.13524606 RMS(Int)= 0.00801349 + Iteration 2 RMS(Cart)= 0.02398546 RMS(Int)= 0.00151689 + Iteration 3 RMS(Cart)= 0.00034690 RMS(Int)= 0.00150810 + Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00150810 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.89809 0.00659 0.00000 0.02180 0.02180 2.91989 + R2 2.06529 -0.00022 0.00000 -0.00142 -0.00142 2.06387 + R3 2.76044 0.00536 0.00000 0.01434 0.01469 2.77513 + R4 2.88057 0.00210 0.00000 0.00628 0.00668 2.88725 + R5 2.32122 -0.00014 0.00000 -0.00187 -0.00187 2.31935 + R6 2.39252 0.00267 0.00000 0.00672 0.00672 2.39923 + R7 2.63400 -0.00083 0.00000 0.08585 0.08585 2.71985 + R8 2.11495 0.00248 0.00000 0.00756 0.00756 2.12252 + R9 2.49524 0.00137 0.00000 -0.01055 -0.01055 2.48468 + R10 2.75570 0.00431 0.00000 0.02753 0.02748 2.78317 + R11 2.61457 -0.00188 0.00000 0.01767 0.01767 2.63224 + R12 2.04898 -0.00087 0.00000 -0.00181 -0.00181 2.04717 + R13 2.04783 -0.00078 0.00000 -0.00055 -0.00055 2.04728 + R14 2.81087 -0.00013 0.00000 0.00263 0.00263 2.81350 + R15 2.35271 0.00284 0.00000 0.02628 0.02628 2.37898 + R16 2.63819 0.00244 0.00000 -0.00336 -0.00336 2.63483 + R17 2.04980 0.00577 0.00000 0.01028 0.01028 2.06008 + R18 2.06415 -0.00043 0.00000 -0.00201 -0.00201 2.06214 + R19 2.90798 -0.00303 0.00000 -0.01337 -0.01378 2.89420 + R20 2.05321 0.00024 0.00000 0.00239 0.00239 2.05560 + R21 2.05641 0.00016 0.00000 0.00190 0.00190 2.05831 + R22 2.90220 0.00030 0.00000 -0.00972 -0.01000 2.89220 + R23 2.05244 0.00006 0.00000 0.00059 0.00059 2.05303 + R24 2.06241 0.00003 0.00000 -0.00213 -0.00213 2.06028 + R25 2.63717 -0.00150 0.00000 -0.00073 -0.00072 2.63645 + R26 2.63784 0.00036 0.00000 0.00078 0.00080 2.63864 + R27 2.62024 -0.00009 0.00000 0.00018 0.00017 2.62041 + R28 2.04300 -0.00009 0.00000 -0.00022 -0.00022 2.04278 + R29 2.62459 0.00069 0.00000 0.00126 0.00124 2.62583 + R30 2.04422 0.00007 0.00000 0.00055 0.00055 2.04478 + R31 2.63257 -0.00061 0.00000 -0.00126 -0.00127 2.63130 + R32 2.04367 0.00008 0.00000 0.00019 0.00019 2.04386 + R33 2.61228 0.00016 0.00000 0.00052 0.00053 2.61280 + R34 2.04395 0.00003 0.00000 0.00043 0.00043 2.04439 + R35 2.04698 -0.00008 0.00000 -0.00181 -0.00181 2.04517 + R36 2.06202 0.00039 0.00000 0.00154 0.00154 2.06356 + R37 2.05865 -0.00013 0.00000 -0.00024 -0.00024 2.05841 + R38 2.06543 -0.00005 0.00000 -0.00255 -0.00255 2.06289 + A1 1.84542 0.00367 0.00000 0.02751 0.02737 1.87280 + A2 1.99617 0.00835 0.00000 0.01961 0.02021 2.01638 + A3 1.95424 -0.00887 0.00000 -0.01041 -0.00987 1.94437 + A4 1.90763 -0.00221 0.00000 -0.01594 -0.01655 1.89108 + A5 1.94618 0.00123 0.00000 -0.01246 -0.01254 1.93363 + A6 1.81634 -0.00216 0.00000 -0.01024 -0.01111 1.80523 + A7 2.01118 0.00183 0.00000 -0.01281 -0.01301 1.99817 + A8 2.07443 -0.00702 0.00000 0.00394 0.00373 2.07816 + A9 2.19715 0.00498 0.00000 0.00785 0.00764 2.20479 + A10 2.22104 -0.01772 0.00000 -0.03873 -0.03873 2.18231 + A11 2.14812 0.00475 0.00000 0.00824 0.00914 2.15726 + A12 1.96086 0.00006 0.00000 0.00045 -0.00150 1.95936 + A13 2.15727 -0.00495 0.00000 -0.00666 -0.00570 2.15157 + A14 2.17621 -0.00188 0.00000 -0.03828 -0.04028 2.13593 + A15 2.02638 0.00091 0.00000 0.01490 0.01288 2.03926 + A16 2.07734 0.00099 0.00000 0.01470 0.01267 2.09001 + A17 2.08497 -0.00050 0.00000 -0.00680 -0.01789 2.06708 + A18 2.12556 0.00145 0.00000 0.01638 0.00554 2.13110 + A19 2.07260 -0.00091 0.00000 -0.00682 -0.01784 2.05476 + A20 1.95690 0.00334 0.00000 0.02253 0.01981 1.97671 + A21 2.18918 -0.00756 0.00000 0.00337 0.00072 2.18990 + A22 2.08276 0.00580 0.00000 0.01593 0.01332 2.09608 + A23 1.92151 -0.00017 0.00000 0.00398 0.00477 1.92627 + A24 1.89565 0.00097 0.00000 0.00118 0.00205 1.89770 + A25 1.83862 -0.00029 0.00000 -0.01041 -0.01326 1.82536 + A26 1.86842 0.00084 0.00000 0.01478 0.01437 1.88279 + A27 1.96540 0.00022 0.00000 0.00120 0.00176 1.96716 + A28 1.97361 -0.00154 0.00000 -0.01093 -0.01007 1.96354 + A29 1.94066 -0.00055 0.00000 -0.00637 -0.00554 1.93511 + A30 1.91809 -0.00057 0.00000 0.00272 0.00386 1.92195 + A31 1.84288 0.00167 0.00000 -0.00236 -0.00562 1.83725 + A32 1.88800 0.00011 0.00000 -0.00183 -0.00240 1.88560 + A33 1.94949 -0.00075 0.00000 0.00475 0.00583 1.95532 + A34 1.92489 0.00010 0.00000 0.00322 0.00401 1.92890 + A35 1.83606 0.00132 0.00000 -0.01031 -0.01233 1.82372 + A36 1.93575 -0.00022 0.00000 0.00344 0.00390 1.93965 + A37 1.91134 -0.00067 0.00000 -0.00252 -0.00175 1.90959 + A38 1.96668 -0.00080 0.00000 0.00496 0.00596 1.97265 + A39 1.93037 0.00009 0.00000 0.00177 0.00188 1.93225 + A40 1.88353 0.00026 0.00000 0.00232 0.00197 1.88550 + A41 2.12653 -0.00164 0.00000 -0.01001 -0.01016 2.11637 + A42 2.04594 0.00096 0.00000 0.01364 0.01349 2.05942 + A43 2.11047 0.00068 0.00000 -0.00299 -0.00309 2.10738 + A44 2.07655 -0.00044 0.00000 0.00183 0.00184 2.07839 + A45 2.08812 0.00039 0.00000 0.00056 0.00055 2.08868 + A46 2.11843 0.00005 0.00000 -0.00239 -0.00239 2.11603 + A47 2.10322 0.00015 0.00000 0.00103 0.00101 2.10423 + A48 2.08464 -0.00002 0.00000 0.00028 0.00029 2.08493 + A49 2.09532 -0.00014 0.00000 -0.00132 -0.00131 2.09401 + A50 2.09474 0.00012 0.00000 -0.00263 -0.00266 2.09208 + A51 2.09445 -0.00001 0.00000 0.00139 0.00140 2.09585 + A52 2.09399 -0.00011 0.00000 0.00123 0.00124 2.09523 + A53 2.09897 -0.00040 0.00000 0.00150 0.00150 2.10046 + A54 2.09508 0.00027 0.00000 0.00084 0.00084 2.09592 + A55 2.08913 0.00013 0.00000 -0.00234 -0.00234 2.08680 + A56 2.08238 -0.00011 0.00000 0.00138 0.00140 2.08378 + A57 2.08392 -0.00007 0.00000 -0.00047 -0.00049 2.08343 + A58 2.11688 0.00019 0.00000 -0.00094 -0.00096 2.11591 + A59 1.95106 -0.00051 0.00000 -0.01003 -0.01002 1.94104 + A60 1.93579 0.00046 0.00000 0.00412 0.00410 1.93989 + A61 1.90748 0.00142 0.00000 0.00989 0.00988 1.91736 + A62 1.89430 -0.00010 0.00000 0.00131 0.00132 1.89562 + A63 1.87801 -0.00057 0.00000 -0.00319 -0.00317 1.87484 + A64 1.89554 -0.00075 0.00000 -0.00223 -0.00227 1.89327 + A65 3.14782 -0.01546 0.00000 -0.06034 -0.06016 3.08766 + A66 2.91363 -0.00004 0.00000 -0.00185 -0.00186 2.91176 + D1 0.77641 -0.00066 0.00000 -0.10913 -0.10938 0.66703 + D2 -2.39441 -0.00809 0.00000 -0.14449 -0.14461 -2.53902 + D3 2.87612 0.00404 0.00000 -0.09845 -0.09818 2.77794 + D4 -0.29470 -0.00339 0.00000 -0.13381 -0.13341 -0.42811 + D5 -1.34638 0.00060 0.00000 -0.10566 -0.10588 -1.45226 + D6 1.76598 -0.00683 0.00000 -0.14103 -0.14111 1.62487 + D7 -0.81220 -0.01098 0.00000 -0.03725 -0.03721 -0.84940 + D8 2.51995 -0.00962 0.00000 -0.04765 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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.475043 -0.593529 0.337255 + 2 6 0 2.616650 -0.784305 -1.189510 + 3 8 0 3.668895 -1.309180 -1.541169 + 4 8 0 1.645771 -0.466847 -1.943532 + 5 1 0 0.337385 -0.078393 -1.486629 + 6 1 0 3.457306 -0.310445 0.721735 + 7 7 0 1.502529 0.422111 0.760677 + 8 6 0 1.455660 1.637541 0.261344 + 9 6 0 0.383360 2.496843 0.489399 + 10 1 0 -0.338226 2.230157 1.252218 + 11 8 0 -0.441058 1.718639 -1.129234 + 12 7 0 -0.588892 0.468933 -1.164142 + 13 6 0 0.755506 0.012724 1.962123 + 14 1 0 -0.315792 0.010302 1.760300 + 15 1 0 0.945115 0.736729 2.756270 + 16 6 0 1.297219 -1.380094 2.297134 + 17 1 0 0.494247 -2.042777 2.612321 + 18 1 0 2.019802 -1.315622 3.109598 + 19 6 0 1.974434 -1.868370 1.014421 + 20 1 0 2.791713 -2.559183 1.201873 + 21 6 0 -1.718445 -0.117674 -0.594885 + 22 6 0 -2.651239 0.642686 0.110940 + 23 6 0 -3.755913 0.011886 0.662858 + 24 6 0 -3.937240 -1.357284 0.510273 + 25 6 0 -3.005599 -2.104622 -0.205529 + 26 6 0 -1.895177 -1.493163 -0.757583 + 27 1 0 -2.508951 1.709958 0.207002 + 28 1 0 -4.483013 0.595709 1.211774 + 29 1 0 -4.803779 -1.840691 0.940628 + 30 1 0 -3.148189 -3.169230 -0.334617 + 31 1 0 -1.166332 -2.058725 -1.323446 + 32 1 0 1.254741 -2.365659 0.363730 + 33 6 0 0.368621 3.896034 -0.019223 + 34 1 0 0.538437 4.611671 0.787913 + 35 1 0 1.131744 4.044916 -0.782094 + 36 1 0 -0.606000 4.121472 -0.456205 + 37 1 0 2.190602 1.884141 -0.495372 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.545140 0.000000 + 3 O 2.337930 1.227346 0.000000 + 4 O 2.430171 1.269620 2.228105 0.000000 + 5 H 2.856834 2.404504 3.552010 1.439282 0.000000 + 6 H 1.092154 2.141052 2.482535 3.226418 3.829442 + 7 N 1.468535 2.549497 3.604027 2.850178 2.580397 + 8 C 2.454094 3.052575 4.102515 3.053862 2.692653 + 9 C 3.734794 4.309554 5.422523 4.036867 3.246327 + 10 H 4.089602 4.876506 6.032159 4.628487 3.645152 + 11 O 4.000045 3.951955 5.121435 3.129583 1.990736 + 12 N 3.573614 3.441910 4.629534 2.544965 1.123188 + 13 C 2.442242 3.745918 4.744294 4.034440 3.475200 + 14 H 3.190365 4.234618 5.340268 4.218267 3.313163 + 15 H 3.156248 4.547170 5.483859 4.901802 4.363021 + 16 C 2.418074 3.775254 4.512477 4.351868 4.114920 + 17 H 3.346611 4.532357 5.279019 4.956346 4.548055 + 18 H 2.900784 4.372739 4.934489 5.137552 5.048421 + 19 C 1.527869 2.538690 3.116879 3.289647 3.484136 + 20 H 2.170631 2.983211 3.139465 3.947736 4.405234 + 21 C 4.322113 4.426175 5.598087 3.641252 2.241246 + 22 C 5.278088 5.610537 6.817869 4.890420 3.464686 + 23 C 6.268761 6.683917 7.856891 6.016697 4.624233 + 24 C 6.459925 6.794927 7.878072 6.163119 4.888312 + 25 C 5.710995 5.858424 6.853141 5.228595 4.113680 + 26 C 4.594218 4.587550 5.621989 3.872739 2.741790 + 27 H 5.492105 5.868849 7.094863 5.159941 3.764069 + 28 H 7.112919 7.620749 8.812542 6.974738 5.565251 + 29 H 7.409503 7.792060 8.844662 7.197397 5.952213 + 30 H 6.221446 6.296989 7.168556 5.733544 4.798919 + 31 H 4.261964 3.994125 4.897821 3.290365 2.491889 + 32 H 2.151809 2.601543 3.251604 3.013610 3.081713 + 33 C 4.971948 5.322479 6.348415 4.936477 4.236782 + 34 H 5.572041 6.111115 7.090900 5.871825 5.216384 + 35 H 4.957072 5.068758 5.973246 4.687128 4.257822 + 36 H 5.688026 5.915223 6.995988 5.323090 4.426128 + 37 H 2.629263 2.789973 3.671013 2.814454 2.875507 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.087896 0.000000 + 8 C 2.830759 1.314838 0.000000 + 9 C 4.169411 2.372898 1.392923 0.000000 + 10 H 4.598057 2.626598 2.133319 1.083375 0.000000 + 11 O 4.768701 3.005043 2.353258 1.976167 2.437938 + 12 N 4.531631 2.842739 2.752789 2.791396 3.000590 + 13 C 2.990438 1.472791 2.454159 2.911745 2.572396 + 14 H 3.926546 2.115449 2.834223 2.878696 2.277368 + 15 H 3.398089 2.095731 2.701254 2.924428 2.477794 + 16 C 2.879584 2.377140 3.643579 4.374207 4.098834 + 17 H 3.918546 3.243593 4.471706 5.012708 4.560795 + 18 H 2.962884 2.967274 4.141495 4.906962 4.645719 + 19 C 2.170645 2.352315 3.623212 4.675709 4.711992 + 20 H 2.393818 3.277920 4.503568 5.645456 5.721610 + 21 C 5.344066 3.536041 3.726775 3.525472 3.290760 + 22 C 6.212555 4.210059 4.228354 3.576299 3.028631 + 23 C 7.220657 5.275326 5.473980 4.831012 4.116874 + 24 C 7.471271 5.728877 6.173679 5.789845 5.135476 + 25 C 6.771117 5.257485 5.841625 5.756861 5.294356 + 26 C 5.677700 4.185426 4.697619 4.760970 4.508493 + 27 H 6.320063 4.249362 3.965645 3.010714 2.464778 + 28 H 8.006866 6.005026 6.103815 5.274250 4.455593 + 29 H 8.404468 6.702401 7.193059 6.776741 6.050624 + 30 H 7.274688 5.977171 6.682487 6.727200 6.290255 + 31 H 5.349512 4.197730 4.800915 5.142096 5.070928 + 32 H 3.033704 2.826770 4.009546 4.941560 4.944540 + 33 C 5.271001 3.736593 2.522134 1.488841 2.211638 + 34 H 5.722884 4.299142 3.156583 2.141415 2.579870 + 35 H 5.161290 3.955040 2.643698 2.138528 3.097191 + 36 H 6.126980 4.428540 3.306846 2.124246 2.562711 + 37 H 2.811067 2.046615 1.083315 2.147394 3.093343 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.258904 0.000000 + 13 C 3.728056 3.433521 0.000000 + 14 H 3.359095 2.972758 1.090146 0.000000 + 15 H 4.240610 4.218356 1.091240 1.763388 0.000000 + 16 C 4.935965 4.353934 1.531544 2.196177 2.194475 + 17 H 5.387234 4.662998 2.171658 2.365848 2.819513 + 18 H 5.764570 5.315522 2.163249 3.005608 2.343488 + 19 C 4.826645 4.096311 2.433606 3.054649 3.298496 + 20 H 5.846762 5.118202 3.367316 4.070709 4.085230 + 21 C 2.299846 1.394293 3.560299 2.744214 4.365180 + 22 C 2.753290 2.430905 3.928058 2.928244 4.465465 + 23 C 4.136770 3.684677 4.694784 3.610930 5.196868 + 24 C 4.936858 4.165353 5.099672 4.067892 5.767736 + 25 C 4.695469 3.658223 4.829884 3.946194 5.696812 + 26 C 3.545174 2.391964 4.085415 3.330856 5.038536 + 27 H 2.462069 2.665860 4.076486 3.179860 4.401876 + 28 H 4.804028 4.563467 5.324000 4.243738 5.645346 + 29 H 5.998875 5.246875 5.948466 4.923420 6.556633 + 30 H 5.643690 4.524858 5.535222 4.745584 6.447110 + 31 H 3.851263 2.597666 4.333512 3.809695 5.377439 + 32 H 4.667565 3.710563 2.908746 3.172092 3.930003 + 33 C 2.574636 3.738007 4.376701 4.328284 4.244634 + 34 H 3.606175 4.716320 4.751442 4.779942 4.365203 + 35 H 2.829448 3.986754 4.891917 4.983697 4.847572 + 36 H 2.500756 3.720553 4.958208 4.679619 4.917565 + 37 H 2.711974 3.189930 3.406022 3.857634 3.666193 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087776 0.000000 + 18 H 1.089211 1.761635 0.000000 + 19 C 1.530485 2.185099 2.167337 0.000000 + 20 H 2.196214 2.744884 2.404517 1.086418 0.000000 + 21 C 4.364826 4.346055 5.397477 4.392284 5.434227 + 22 C 4.945847 4.833498 5.886046 5.340275 6.408418 + 23 C 5.490228 5.107436 6.411529 6.041179 7.054951 + 24 C 5.531089 4.952432 6.499582 5.955104 6.870347 + 25 C 5.030160 4.493665 6.071840 5.132721 5.982995 + 26 C 4.419895 4.167454 5.505785 4.272549 5.190645 + 27 H 5.329540 5.374735 6.171613 5.792849 6.878398 + 28 H 6.204263 5.804847 7.038574 6.914424 7.929380 + 29 H 6.266932 5.559179 7.179233 6.778672 7.633870 + 30 H 5.467062 4.818784 6.481250 5.454669 6.165662 + 31 H 4.431503 4.271772 5.509585 3.919984 4.721632 + 32 H 2.170528 2.395573 3.037711 1.090255 1.761312 + 33 C 5.836551 6.496944 6.298990 6.072513 7.002304 + 34 H 6.225331 6.900152 6.535860 6.641109 7.527931 + 35 H 6.240173 6.999176 6.683508 6.237351 7.092654 + 36 H 6.439747 6.973117 7.012259 6.685775 7.676250 + 37 H 4.387648 5.287349 4.823221 4.050622 4.794278 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.395149 0.000000 + 23 C 2.397912 1.386661 0.000000 + 24 C 2.771472 2.411046 1.389528 0.000000 + 25 C 2.399234 2.788086 2.407628 1.392422 0.000000 + 26 C 1.396307 2.426482 2.783014 2.407476 1.382636 + 27 H 2.146663 1.080992 2.155496 3.397050 3.868832 + 28 H 3.378723 2.137624 1.082049 2.145729 3.388699 + 29 H 3.853035 3.389539 2.146444 1.081563 2.148671 + 30 H 3.379925 3.869907 3.388773 2.149323 1.081843 + 31 H 2.145532 3.400005 3.865070 3.395949 2.152846 + 32 H 3.848663 4.936670 5.554174 5.291026 4.306123 + 33 C 4.560382 4.440807 5.706454 6.813087 6.886795 + 34 H 5.419627 5.136649 6.294053 7.465734 7.658702 + 35 H 5.048344 5.165620 6.499416 7.519878 7.434168 + 36 H 4.384875 4.075121 5.297448 6.484443 6.677212 + 37 H 4.392927 5.035101 6.340968 7.004898 6.557037 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.401048 0.000000 + 28 H 3.865054 2.479523 0.000000 + 29 H 3.385951 4.290868 2.472338 0.000000 + 30 H 2.134980 4.950600 4.283438 2.476337 0.000000 + 31 H 1.082255 4.283441 4.947093 4.290057 2.477652 + 32 H 3.455513 5.549828 6.512349 6.108524 4.529813 + 33 C 5.891808 3.620847 5.995486 7.783640 7.898441 + 34 H 6.751299 4.247820 6.443801 8.378280 8.682954 + 35 H 6.311352 4.436778 6.884623 8.534552 8.400116 + 36 H 5.768616 3.142685 5.499490 7.424277 7.722165 + 37 H 5.307402 4.754941 7.007962 8.053436 7.352896 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.966878 0.000000 + 33 C 6.286194 6.335665 0.000000 + 34 H 7.201268 7.026817 1.091990 0.000000 + 35 H 6.544360 6.513333 1.089263 1.771481 0.000000 + 36 H 6.265853 6.798346 1.091633 1.760074 1.769694 + 37 H 5.244130 4.435616 2.755729 3.437425 2.423291 + 36 37 + 36 H 0.000000 + 37 H 3.581643 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.355570 -0.747022 0.431141 + 2 6 0 2.583205 -0.858132 -1.093095 + 3 8 0 3.632450 -1.409329 -1.411912 + 4 8 0 1.674808 -0.455523 -1.883448 + 5 1 0 0.357961 -0.034756 -1.482948 + 6 1 0 3.323109 -0.530448 0.889143 + 7 7 0 1.401792 0.286059 0.854988 + 8 6 0 1.436414 1.528435 0.425914 + 9 6 0 0.388705 2.421023 0.639984 + 10 1 0 -0.389099 2.144778 1.341705 + 11 8 0 -0.365735 1.772656 -1.067552 + 12 7 0 -0.562929 0.534796 -1.184415 + 13 6 0 0.565588 -0.155950 1.983927 + 14 1 0 -0.490364 -0.098813 1.719128 + 15 1 0 0.735679 0.513145 2.829022 + 16 6 0 1.027219 -1.588331 2.268194 + 17 1 0 0.179463 -2.230800 2.495786 + 18 1 0 1.700268 -1.602091 3.124463 + 19 6 0 1.761532 -2.033965 1.001474 + 20 1 0 2.536252 -2.770298 1.196219 + 21 6 0 -1.748899 -0.031324 -0.718544 + 22 6 0 -2.691125 0.729525 -0.025898 + 23 6 0 -3.853050 0.119178 0.421577 + 24 6 0 -4.081336 -1.229734 0.178453 + 25 6 0 -3.139102 -1.976984 -0.523440 + 26 6 0 -1.972241 -1.386179 -0.971844 + 27 1 0 -2.510822 1.782246 0.140876 + 28 1 0 -4.587793 0.703475 0.959704 + 29 1 0 -4.992151 -1.696983 0.527558 + 30 1 0 -3.317556 -3.025183 -0.722986 + 31 1 0 -1.233952 -1.951392 -1.525684 + 32 1 0 1.063384 -2.461097 0.281195 + 33 6 0 0.463578 3.845758 0.214339 + 34 1 0 0.612781 4.506669 1.070713 + 35 1 0 1.277910 4.002636 -0.491880 + 36 1 0 -0.471966 4.138988 -0.265699 + 37 1 0 2.226325 1.783702 -0.270112 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.5034357 0.3109326 0.2602853 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1521.5956507164 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1521.5929358426 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1521.5852392004 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45729 LenP2D= 93229. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.55D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999423 -0.005185 0.020584 -0.026525 Ang= -3.89 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20988075. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.38D-14 for 732. + Iteration 1 A*A^-1 deviation from orthogonality is 5.00D-15 for 1917 735. + Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 732. + Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2625 2147. + Error on total polarization charges = 0.04406 + SCF Done: E(RM062X) = -879.401812424 A.U. after 13 cycles + NFock= 13 Conv=0.88D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.83 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45729 LenP2D= 93229. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.003520309 0.004057559 -0.000590824 + 2 6 -0.001735850 -0.003415989 -0.003247108 + 3 8 0.001558891 0.000620666 0.000195694 + 4 8 0.001395800 -0.000065365 0.004899070 + 5 1 -0.009194213 0.003357099 0.000972841 + 6 1 -0.000417151 -0.000648388 -0.000020794 + 7 7 -0.002666056 0.003096349 -0.002677418 + 8 6 0.003056537 -0.003789660 0.004148307 + 9 6 -0.005691028 0.001804209 -0.009287102 + 10 1 0.000719704 0.000569137 0.000069698 + 11 8 0.001253445 0.008087961 0.007687337 + 12 7 0.007034643 -0.011992302 -0.005021439 + 13 6 -0.001020417 -0.001597435 0.000632828 + 14 1 -0.000980814 -0.001575658 -0.001635744 + 15 1 -0.000670276 -0.000276367 -0.000941572 + 16 6 -0.000570427 -0.000038847 0.000741424 + 17 1 0.000601338 -0.000194976 0.000453426 + 18 1 0.000430852 0.000536670 -0.000561574 + 19 6 -0.001437491 0.000284786 -0.000031309 + 20 1 -0.000049685 -0.000027797 -0.000264004 + 21 6 0.002731560 0.001934329 0.001019753 + 22 6 0.000708335 0.000055390 -0.000016122 + 23 6 -0.000410736 -0.001034278 0.000187540 + 24 6 -0.000553295 0.000584762 0.000328065 + 25 6 0.000276221 -0.000016013 0.000106361 + 26 6 0.000496504 -0.000510929 0.001375179 + 27 1 -0.000169454 0.000002212 -0.000176556 + 28 1 -0.000061708 -0.000049847 0.000012290 + 29 1 -0.000000129 0.000008665 -0.000036740 + 30 1 -0.000044933 -0.000003297 -0.000012531 + 31 1 0.000538581 -0.000287197 -0.000162960 + 32 1 -0.001266260 0.000318994 -0.000535341 + 33 6 0.001990705 0.000982779 0.002729872 + 34 1 0.000326342 -0.000110769 -0.000183107 + 35 1 -0.000065655 -0.000148341 -0.000048433 + 36 1 -0.000050203 -0.000513785 0.000249688 + 37 1 0.000416012 -0.000004327 -0.000358696 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011992302 RMS 0.002619457 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.046663959 RMS 0.005880396 + Search for a saddle point. + Step number 15 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 14 15 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.26960 -0.00560 0.00052 0.00517 0.00948 + Eigenvalues --- 0.01083 0.01602 0.01686 0.01766 0.01816 + Eigenvalues --- 0.01888 0.01912 0.02115 0.02206 0.02312 + Eigenvalues --- 0.02377 0.02421 0.02601 0.02716 0.02877 + Eigenvalues --- 0.02912 0.03193 0.03498 0.03780 0.04003 + Eigenvalues --- 0.04086 0.04330 0.04463 0.04914 0.04962 + Eigenvalues --- 0.05377 0.05546 0.05548 0.05645 0.05795 + Eigenvalues --- 0.06141 0.06505 0.07075 0.07421 0.08806 + Eigenvalues --- 0.09440 0.09682 0.10465 0.10653 0.10918 + Eigenvalues --- 0.11308 0.11923 0.12062 0.12332 0.12897 + Eigenvalues --- 0.13609 0.14420 0.14601 0.15332 0.16050 + Eigenvalues --- 0.17385 0.18099 0.18646 0.18911 0.19310 + Eigenvalues --- 0.19724 0.21138 0.21560 0.21848 0.22633 + Eigenvalues --- 0.24130 0.24282 0.27048 0.27528 0.27648 + Eigenvalues --- 0.29004 0.30037 0.30286 0.31832 0.32710 + Eigenvalues --- 0.32804 0.32852 0.33156 0.33181 0.33488 + Eigenvalues --- 0.33639 0.33823 0.34124 0.34278 0.34419 + Eigenvalues --- 0.35423 0.35528 0.35569 0.35707 0.35725 + Eigenvalues --- 0.35758 0.36619 0.37870 0.41078 0.42645 + Eigenvalues --- 0.45085 0.45742 0.47175 0.50672 0.51983 + Eigenvalues --- 0.54332 0.62651 0.79046 1.14123 2.76208 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D24 + 1 0.40266 0.38864 0.25532 -0.22874 -0.21394 + D26 A10 R8 D39 D7 + 1 -0.20480 -0.19009 -0.17898 -0.16189 0.14296 + RFO step: Lambda0=2.973655781D-03 Lambda=-1.13119781D-02. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.15515582 RMS(Int)= 0.00572941 + Iteration 2 RMS(Cart)= 0.01349561 RMS(Int)= 0.00071150 + Iteration 3 RMS(Cart)= 0.00009846 RMS(Int)= 0.00071081 + Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00071081 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91989 -0.00707 0.00000 -0.00943 -0.00943 2.91046 + R2 2.06387 -0.00055 0.00000 -0.00457 -0.00457 2.05931 + R3 2.77513 -0.00268 0.00000 -0.00280 -0.00183 2.77329 + R4 2.88725 -0.00069 0.00000 -0.00091 -0.00037 2.88689 + R5 2.31935 0.00101 0.00000 -0.00098 -0.00098 2.31837 + R6 2.39923 -0.00941 0.00000 -0.00480 -0.00480 2.39443 + R7 2.71985 -0.00038 0.00000 -0.02785 -0.02785 2.69200 + R8 2.12252 -0.00983 0.00000 -0.02689 -0.02689 2.09562 + R9 2.48468 -0.00013 0.00000 -0.00612 -0.00612 2.47857 + R10 2.78317 0.00119 0.00000 0.00405 0.00449 2.78766 + R11 2.63224 0.00267 0.00000 0.00949 0.00949 2.64174 + R12 2.04717 0.00053 0.00000 0.00340 0.00340 2.05057 + R13 2.04728 -0.00057 0.00000 -0.00137 -0.00137 2.04591 + R14 2.81350 -0.00076 0.00000 -0.00091 -0.00091 2.81259 + R15 2.37898 0.00839 0.00000 0.02868 0.02868 2.40766 + R16 2.63483 -0.00204 0.00000 -0.01133 -0.01133 2.62350 + R17 2.06008 0.00127 0.00000 -0.00107 -0.00107 2.05900 + R18 2.06214 -0.00099 0.00000 -0.00308 -0.00308 2.05907 + R19 2.89420 0.00248 0.00000 -0.00020 -0.00084 2.89336 + R20 2.05560 -0.00020 0.00000 0.00021 0.00021 2.05581 + R21 2.05831 -0.00010 0.00000 -0.00006 -0.00006 2.05825 + R22 2.89220 0.00014 0.00000 -0.00461 -0.00587 2.88633 + R23 2.05303 -0.00007 0.00000 0.00106 0.00106 2.05409 + R24 2.06028 0.00101 0.00000 0.00536 0.00536 2.06565 + R25 2.63645 -0.00005 0.00000 0.00128 0.00128 2.63773 + R26 2.63864 0.00054 0.00000 0.00563 0.00563 2.64427 + R27 2.62041 0.00089 0.00000 0.00183 0.00183 2.62224 + R28 2.04278 -0.00004 0.00000 -0.00004 -0.00004 2.04273 + R29 2.62583 -0.00060 0.00000 -0.00166 -0.00166 2.62417 + R30 2.04478 0.00002 0.00000 0.00016 0.00016 2.04493 + R31 2.63130 0.00030 0.00000 0.00077 0.00076 2.63206 + R32 2.04386 -0.00002 0.00000 -0.00015 -0.00015 2.04371 + R33 2.61280 0.00021 0.00000 0.00021 0.00021 2.61302 + R34 2.04439 0.00001 0.00000 0.00030 0.00030 2.04469 + R35 2.04517 0.00060 0.00000 0.00150 0.00150 2.04667 + R36 2.06356 -0.00016 0.00000 -0.00164 -0.00164 2.06192 + R37 2.05841 -0.00003 0.00000 -0.00076 -0.00076 2.05765 + R38 2.06289 -0.00016 0.00000 -0.00007 -0.00007 2.06282 + A1 1.87280 0.00475 0.00000 0.03804 0.03815 1.91094 + A2 2.01638 -0.01179 0.00000 -0.04674 -0.04643 1.96995 + A3 1.94437 0.00256 0.00000 -0.00147 -0.00295 1.94142 + A4 1.89108 0.00337 0.00000 0.02335 0.02388 1.91496 + A5 1.93363 -0.00051 0.00000 0.00420 0.00481 1.93844 + A6 1.80523 0.00157 0.00000 -0.01796 -0.01959 1.78564 + A7 1.99817 0.01984 0.00000 0.03712 0.03705 2.03522 + A8 2.07816 -0.04119 0.00000 -0.05374 -0.05381 2.02436 + A9 2.20479 0.02133 0.00000 0.01799 0.01791 2.22271 + A10 2.18231 -0.04666 0.00000 0.09511 0.09512 2.27742 + A11 2.15726 -0.00833 0.00000 -0.04699 -0.04642 2.11084 + A12 1.95936 -0.00092 0.00000 -0.00370 -0.00561 1.95375 + A13 2.15157 0.00938 0.00000 0.03862 0.03758 2.18915 + A14 2.13593 0.00876 0.00000 0.02064 0.02014 2.15607 + A15 2.03926 -0.00410 0.00000 -0.01604 -0.01655 2.02271 + A16 2.09001 -0.00469 0.00000 -0.01535 -0.01585 2.07415 + A17 2.06708 0.00094 0.00000 0.00229 -0.00034 2.06674 + A18 2.13110 -0.00154 0.00000 -0.01901 -0.02138 2.10973 + A19 2.05476 0.00014 0.00000 -0.01232 -0.01465 2.04011 + A20 1.97671 0.00507 0.00000 0.00723 0.00725 1.98396 + A21 2.18990 -0.00473 0.00000 -0.01053 -0.01054 2.17936 + A22 2.09608 -0.00112 0.00000 0.00310 0.00302 2.09910 + A23 1.92627 0.00032 0.00000 0.00810 0.00838 1.93465 + A24 1.89770 -0.00062 0.00000 -0.00839 -0.00695 1.89075 + A25 1.82536 0.00004 0.00000 -0.00557 -0.00830 1.81706 + A26 1.88279 0.00048 0.00000 0.00262 0.00227 1.88506 + A27 1.96716 -0.00011 0.00000 -0.01501 -0.01350 1.95366 + A28 1.96354 -0.00015 0.00000 0.01821 0.01812 1.98166 + A29 1.93511 -0.00020 0.00000 0.00199 0.00295 1.93807 + A30 1.92195 0.00116 0.00000 0.01574 0.01667 1.93862 + A31 1.83725 -0.00136 0.00000 -0.03394 -0.03757 1.79969 + A32 1.88560 -0.00018 0.00000 0.00447 0.00377 1.88937 + A33 1.95532 -0.00024 0.00000 -0.00316 -0.00186 1.95346 + A34 1.92890 0.00085 0.00000 0.01503 0.01573 1.94463 + A35 1.82372 -0.00048 0.00000 -0.01119 -0.01389 1.80984 + A36 1.93965 -0.00108 0.00000 -0.00030 0.00084 1.94049 + A37 1.90959 0.00116 0.00000 0.00650 0.00691 1.91650 + A38 1.97265 0.00289 0.00000 0.01377 0.01478 1.98742 + A39 1.93225 -0.00271 0.00000 -0.01107 -0.01053 1.92172 + A40 1.88550 0.00016 0.00000 0.00190 0.00146 1.88696 + A41 2.11637 0.00087 0.00000 0.00716 0.00715 2.12352 + A42 2.05942 -0.00058 0.00000 -0.00099 -0.00099 2.05843 + A43 2.10738 -0.00029 0.00000 -0.00616 -0.00616 2.10122 + A44 2.07839 0.00003 0.00000 0.00284 0.00284 2.08122 + A45 2.08868 0.00004 0.00000 -0.00109 -0.00110 2.08758 + A46 2.11603 -0.00007 0.00000 -0.00180 -0.00180 2.11423 + A47 2.10423 0.00023 0.00000 0.00195 0.00195 2.10618 + A48 2.08493 -0.00004 0.00000 -0.00057 -0.00057 2.08437 + A49 2.09401 -0.00020 0.00000 -0.00140 -0.00140 2.09261 + A50 2.09208 -0.00020 0.00000 -0.00267 -0.00267 2.08941 + A51 2.09585 0.00011 0.00000 0.00142 0.00142 2.09727 + A52 2.09523 0.00010 0.00000 0.00125 0.00125 2.09648 + A53 2.10046 0.00018 0.00000 0.00157 0.00157 2.10203 + A54 2.09592 -0.00013 0.00000 -0.00087 -0.00087 2.09505 + A55 2.08680 -0.00006 0.00000 -0.00071 -0.00071 2.08609 + A56 2.08378 0.00005 0.00000 0.00245 0.00245 2.08623 + A57 2.08343 -0.00010 0.00000 -0.00107 -0.00107 2.08236 + A58 2.11591 0.00005 0.00000 -0.00135 -0.00136 2.11456 + A59 1.94104 0.00020 0.00000 0.00090 0.00090 1.94194 + A60 1.93989 -0.00009 0.00000 0.00092 0.00092 1.94081 + A61 1.91736 -0.00077 0.00000 -0.00630 -0.00631 1.91105 + A62 1.89562 -0.00002 0.00000 0.00548 0.00547 1.90109 + A63 1.87484 0.00037 0.00000 0.00104 0.00104 1.87588 + A64 1.89327 0.00032 0.00000 -0.00200 -0.00201 1.89125 + A65 3.08766 -0.02202 0.00000 -0.02398 -0.02422 3.06344 + A66 2.91176 0.01233 0.00000 0.05857 0.05858 2.97035 + D1 0.66703 0.00108 0.00000 -0.05531 -0.05497 0.61206 + D2 -2.53902 0.00177 0.00000 -0.03306 -0.03271 -2.57173 + D3 2.77794 0.00128 0.00000 -0.02739 -0.02734 2.75060 + D4 -0.42811 0.00197 0.00000 -0.00514 -0.00508 -0.43319 + D5 -1.45226 -0.00292 0.00000 -0.08432 -0.08472 -1.53698 + D6 1.62487 -0.00223 0.00000 -0.06207 -0.06246 1.56241 + D7 -0.84940 -0.00027 0.00000 -0.11656 -0.11467 -0.96407 + D8 2.47232 -0.00214 0.00000 -0.04952 -0.04989 2.42243 + D9 1.25159 0.00055 0.00000 -0.08100 -0.07937 1.17221 + D10 -1.70987 -0.00132 0.00000 -0.01395 -0.01460 -1.72447 + D11 -2.97866 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-3.13376 + D82 3.13276 0.00010 0.00000 0.00120 0.00120 3.13396 + D83 -0.00137 -0.00000 0.00000 0.00203 0.00202 0.00065 + D84 0.00818 -0.00013 0.00000 -0.00020 -0.00020 0.00798 + D85 -3.13133 -0.00013 0.00000 0.00174 0.00175 -3.12958 + D86 -3.14087 -0.00003 0.00000 -0.00102 -0.00102 3.14129 + D87 0.00281 -0.00003 0.00000 0.00092 0.00092 0.00373 + D88 -0.00391 -0.00006 0.00000 -0.00135 -0.00135 -0.00526 + D89 -3.13276 -0.00015 0.00000 -0.00403 -0.00403 -3.13679 + D90 3.13561 -0.00006 0.00000 -0.00328 -0.00328 3.13233 + D91 0.00675 -0.00015 0.00000 -0.00596 -0.00596 0.00079 + Item Value Threshold Converged? + Maximum Force 0.046664 0.000450 NO + RMS Force 0.005880 0.000300 NO + Maximum Displacement 0.640632 0.001800 NO + RMS Displacement 0.158430 0.001200 NO + Predicted change in Energy=-8.280207D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.443508 -0.587947 0.327093 + 2 6 0 2.575555 -0.716505 -1.201992 + 3 8 0 3.632649 -1.172587 -1.625841 + 4 8 0 1.557070 -0.381653 -1.877310 + 5 1 0 0.261431 0.031991 -1.453579 + 6 1 0 3.411157 -0.326860 0.754901 + 7 7 0 1.439615 0.403194 0.731548 + 8 6 0 1.502368 1.640747 0.301637 + 9 6 0 0.454061 2.556724 0.429291 + 10 1 0 -0.303800 2.371061 1.179830 + 11 8 0 -0.545613 1.807869 -1.026293 + 12 7 0 -0.659442 0.541246 -1.103669 + 13 6 0 0.630345 -0.065807 1.872266 + 14 1 0 -0.415167 -0.176836 1.586334 + 15 1 0 0.685802 0.682413 2.662420 + 16 6 0 1.264460 -1.406199 2.253731 + 17 1 0 0.512891 -2.105496 2.613763 + 18 1 0 2.012565 -1.277381 3.034789 + 19 6 0 1.898809 -1.874272 0.945525 + 20 1 0 2.687072 -2.610941 1.077757 + 21 6 0 -1.754866 -0.098676 -0.539824 + 22 6 0 -2.794015 0.616637 0.057523 + 23 6 0 -3.860445 -0.074796 0.614447 + 24 6 0 -3.905341 -1.462049 0.571348 + 25 6 0 -2.870198 -2.167719 -0.037320 + 26 6 0 -1.794951 -1.496492 -0.589850 + 27 1 0 -2.763996 1.697170 0.063838 + 28 1 0 -4.666519 0.476755 1.080329 + 29 1 0 -4.744009 -1.992259 1.001610 + 30 1 0 -2.905259 -3.248156 -0.083711 + 31 1 0 -0.985930 -2.033265 -1.069803 + 32 1 0 1.136567 -2.305798 0.291595 + 33 6 0 0.604233 3.960182 -0.042908 + 34 1 0 0.704823 4.651176 0.795518 + 35 1 0 1.470752 4.066078 -0.693715 + 36 1 0 -0.285126 4.252856 -0.604125 + 37 1 0 2.309877 1.862256 -0.388536 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.540151 0.000000 + 3 O 2.360045 1.226827 0.000000 + 4 O 2.384895 1.267080 2.235361 0.000000 + 5 H 2.883847 2.445141 3.584102 1.424546 0.000000 + 6 H 1.089738 2.163211 2.536187 3.220120 3.863538 + 7 N 1.467564 2.506524 3.584657 2.726889 2.510117 + 8 C 2.419395 2.994874 4.020960 2.973366 2.684922 + 9 C 3.722539 4.227984 5.313637 3.895009 3.155405 + 10 H 4.126813 4.847352 5.993735 4.515127 3.567293 + 11 O 4.062811 4.018087 5.167248 3.152700 1.996907 + 12 N 3.598674 3.472292 4.651014 2.522537 1.108957 + 13 C 2.438801 3.695716 4.740838 3.875293 3.347672 + 14 H 3.150670 4.124370 5.262547 3.991052 3.121292 + 15 H 3.187020 4.523474 5.523958 4.743468 4.188626 + 16 C 2.402420 3.759876 4.551260 4.266241 4.101049 + 17 H 3.355457 4.554543 5.345788 4.922569 4.601669 + 18 H 2.827127 4.310667 4.935294 5.013833 4.992632 + 19 C 1.527674 2.531845 3.179699 3.211401 3.474269 + 20 H 2.171480 2.966240 3.205062 3.870278 4.390500 + 21 C 4.314774 4.424107 5.599824 3.582997 2.217538 + 22 C 5.381017 5.674146 6.880192 4.865399 3.458467 + 23 C 6.331328 6.718135 7.897499 5.970971 4.612808 + 24 C 6.413392 6.760369 7.857017 6.082854 4.867697 + 25 C 5.555533 5.754886 6.767622 5.116279 4.080639 + 26 C 4.430662 4.481564 5.535072 3.759849 2.703885 + 27 H 5.692904 5.994911 7.211629 5.173121 3.772080 + 28 H 7.228654 7.686384 8.883686 6.943887 5.559065 + 29 H 7.354418 7.749802 8.817242 7.112372 5.931271 + 30 H 5.987886 6.139962 7.030675 5.598769 4.760654 + 31 H 3.975086 3.799409 4.730879 3.137952 2.443046 + 32 H 2.158788 2.612918 3.345318 2.929728 3.045776 + 33 C 4.919889 5.205860 6.166222 4.808790 4.187862 + 34 H 5.539933 6.025087 6.953514 5.761918 5.156734 + 35 H 4.862947 4.934779 5.743368 4.603332 4.279453 + 36 H 5.634357 5.765023 6.769660 5.147170 4.340046 + 37 H 2.556067 2.717039 3.534249 2.796121 2.946238 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.102499 0.000000 + 8 C 2.778561 1.311602 0.000000 + 9 C 4.143126 2.387544 1.397947 0.000000 + 10 H 4.610883 2.667012 2.137013 1.082651 0.000000 + 11 O 4.835881 3.000707 2.446539 1.918034 2.289680 + 12 N 4.558252 2.791616 2.803072 2.766226 2.947723 + 13 C 3.008250 1.475167 2.477827 2.998486 2.700078 + 14 H 3.918487 2.123043 2.937856 3.093001 2.582523 + 15 H 3.476323 2.091522 2.675533 2.924655 2.455385 + 16 C 2.831920 2.370996 3.626452 4.437351 4.228522 + 17 H 3.875417 3.270333 4.512131 5.148949 4.771028 + 18 H 2.838563 2.908182 4.030619 4.890594 4.702930 + 19 C 2.172100 2.333130 3.595430 4.689085 4.788448 + 20 H 2.417759 3.280400 4.481377 5.666711 5.811719 + 21 C 5.330681 3.474617 3.787244 3.587435 3.341018 + 22 C 6.315115 4.292260 4.423495 3.801598 3.246344 + 23 C 7.277325 5.322859 5.639211 5.057089 4.353343 + 24 C 7.406314 5.663334 6.240465 5.930860 5.294722 + 25 C 6.593314 5.076932 5.808498 5.795584 5.354286 + 26 C 5.502722 3.977099 4.637815 4.746079 4.507024 + 27 H 6.535042 4.448658 4.273359 3.350863 2.784264 + 28 H 8.124072 6.116530 6.325853 5.565112 4.757270 + 29 H 8.327133 6.636892 7.259884 6.931142 6.227823 + 30 H 7.009589 5.733667 6.593713 6.726428 6.319788 + 31 H 5.057245 3.881297 4.644442 5.038736 4.992418 + 32 H 3.050345 2.761165 3.963474 4.912117 4.973593 + 33 C 5.185947 3.734944 2.511002 1.488361 2.201117 + 34 H 5.666280 4.311538 3.153201 2.140965 2.522685 + 35 H 5.016131 3.930530 2.621823 2.138446 3.087440 + 36 H 6.040137 4.424777 3.292210 2.119247 2.593067 + 37 H 2.704162 2.034897 1.085116 2.143637 3.090302 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.274079 0.000000 + 13 C 3.646255 3.299735 0.000000 + 14 H 3.283578 2.794893 1.089578 0.000000 + 15 H 4.048411 4.001629 1.089611 1.763066 0.000000 + 16 C 4.936107 4.331983 1.531101 2.185841 2.205487 + 17 H 5.448381 4.711572 2.173464 2.374160 2.793690 + 18 H 5.705736 5.251082 2.174834 3.033662 2.395778 + 19 C 4.839569 4.071680 2.395495 2.940478 3.309948 + 20 H 5.865421 5.088621 3.367355 3.975854 4.166824 + 21 C 2.309514 1.388299 3.392416 2.514249 4.101380 + 22 C 2.765683 2.431143 3.935132 2.936968 4.347291 + 23 C 4.150249 3.684814 4.663623 3.581189 5.043403 + 24 C 4.953038 4.165901 4.920805 3.855293 5.481778 + 25 C 4.710314 3.655549 4.507589 3.553455 5.296884 + 26 C 3.559512 2.388674 3.740446 2.895008 4.634546 + 27 H 2.474240 2.669903 4.230845 3.368514 4.436604 + 28 H 4.815764 4.564063 5.383150 4.330960 5.585038 + 29 H 6.014972 5.247336 5.775200 4.730384 6.276544 + 30 H 5.658602 4.521457 5.143315 4.292157 5.990520 + 31 H 3.866534 2.595351 3.890888 3.290465 4.909082 + 32 H 4.635602 3.643908 2.787892 2.935423 3.841016 + 33 C 2.630902 3.796210 4.458381 4.561636 4.250790 + 34 H 3.600969 4.728599 4.838890 5.018910 4.385973 + 35 H 3.045627 4.138869 4.935891 5.172778 4.830008 + 36 H 2.494803 3.763736 5.061763 4.943398 4.935694 + 37 H 2.926349 3.327663 3.413134 3.934956 3.652120 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087886 0.000000 + 18 H 1.089177 1.764103 0.000000 + 19 C 1.527381 2.181112 2.175831 0.000000 + 20 H 2.204120 2.709585 2.462380 1.086980 0.000000 + 21 C 4.316236 4.372089 5.325480 4.325314 5.353397 + 22 C 5.038494 4.987986 5.962770 5.386629 6.442085 + 23 C 5.542972 5.219874 6.465022 6.042908 7.036809 + 24 C 5.436946 4.909813 6.412820 5.830788 6.710910 + 25 C 4.787925 4.298536 5.837117 4.878066 5.685341 + 26 C 4.177811 3.995017 5.261482 4.017954 4.910340 + 27 H 5.536695 5.630309 6.363178 5.939219 7.021539 + 28 H 6.332370 5.987131 7.176843 6.974886 7.975537 + 29 H 6.165466 5.499715 7.091978 6.644102 7.457180 + 30 H 5.122792 4.501754 6.147682 5.101564 5.747105 + 31 H 4.062431 3.977479 5.139067 3.522577 4.293794 + 32 H 2.162317 2.412791 3.057798 1.093093 1.765002 + 33 C 5.874393 6.622589 6.235999 6.057539 6.983822 + 34 H 6.255507 6.999676 6.470881 6.635478 7.533081 + 35 H 6.218988 7.067194 6.538185 6.177225 7.014281 + 36 H 6.526366 7.170793 7.007467 6.686754 7.666446 + 37 H 4.330966 5.290181 4.654554 3.988777 4.722477 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.395826 0.000000 + 23 C 2.401328 1.387630 0.000000 + 24 C 2.778135 2.412467 1.388649 0.000000 + 25 C 2.403626 2.787012 2.405352 1.392826 0.000000 + 26 C 1.399285 2.425394 2.781694 2.409007 1.382749 + 27 H 2.146583 1.080969 2.155281 3.397190 3.867671 + 28 H 3.381382 2.138217 1.082132 2.144159 3.386613 + 29 H 3.859618 3.391182 2.146449 1.081486 2.149727 + 30 H 3.383884 3.868973 3.386742 2.149289 1.082001 + 31 H 2.148203 3.400297 3.864601 3.397444 2.152805 + 32 H 3.731357 4.903559 5.481946 5.119669 4.022613 + 33 C 4.720869 4.768383 6.053637 7.079136 7.044351 + 34 H 5.513102 5.391105 6.573376 7.659986 7.744141 + 35 H 5.270054 5.536356 6.876030 7.814279 7.624627 + 36 H 4.593485 4.467034 5.744249 6.866428 6.944613 + 37 H 4.515559 5.272595 6.544542 7.113460 6.572461 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.400858 0.000000 + 28 H 3.863821 2.478359 0.000000 + 29 H 3.387547 4.290892 2.471483 0.000000 + 30 H 2.134781 4.949544 4.281588 2.477136 0.000000 + 31 H 1.083049 4.285185 4.946717 4.291339 2.476320 + 32 H 3.166341 5.593748 6.483865 5.931577 4.167163 + 33 C 5.985860 4.059259 6.416912 8.070085 8.017377 + 34 H 6.779523 4.614565 6.808687 8.594618 8.729558 + 35 H 6.451185 4.911079 7.327794 8.843123 8.545151 + 36 H 5.944306 3.622499 6.024362 7.839738 7.962481 + 37 H 5.307667 5.096674 7.262733 8.157641 7.308001 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.536271 0.000000 + 33 C 6.285264 6.297442 0.000000 + 34 H 7.142816 6.988549 1.091123 0.000000 + 35 H 6.586252 6.456262 1.088860 1.773922 0.000000 + 36 H 6.342184 6.770484 1.091596 1.760016 1.768055 + 37 H 5.147966 4.383139 2.725798 3.428740 2.377835 + 36 37 + 36 H 0.000000 + 37 H 3.534895 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.274991 -0.926659 0.424207 + 2 6 0 2.522192 -0.936716 -1.095944 + 3 8 0 3.555481 -1.474378 -1.481092 + 4 8 0 1.607686 -0.428236 -1.810519 + 5 1 0 0.333530 0.095237 -1.447432 + 6 1 0 3.225306 -0.818142 0.946372 + 7 7 0 1.354438 0.135875 0.845336 + 8 6 0 1.588325 1.390262 0.541840 + 9 6 0 0.639199 2.407591 0.677695 + 10 1 0 -0.195651 2.247136 1.348078 + 11 8 0 -0.308378 1.909281 -0.913731 + 12 7 0 -0.552741 0.676047 -1.120371 + 13 6 0 0.404464 -0.332742 1.872012 + 14 1 0 -0.618690 -0.296016 1.499204 + 15 1 0 0.473630 0.332608 2.732115 + 16 6 0 0.853638 -1.765862 2.169805 + 17 1 0 0.002281 -2.401397 2.403860 + 18 1 0 1.541951 -1.793252 3.013476 + 19 6 0 1.542399 -2.189495 0.874029 + 20 1 0 2.231385 -3.021647 0.993811 + 21 6 0 -1.755546 0.121652 -0.704103 + 22 6 0 -2.757576 0.898670 -0.120572 + 23 6 0 -3.936698 0.290532 0.286067 + 24 6 0 -4.128881 -1.073055 0.107064 + 25 6 0 -3.128802 -1.839084 -0.487080 + 26 6 0 -1.943527 -1.252346 -0.890632 + 27 1 0 -2.610461 1.963708 -0.008570 + 28 1 0 -4.714555 0.889765 0.740894 + 29 1 0 -5.054036 -1.537234 0.420493 + 30 1 0 -3.277480 -2.899967 -0.639229 + 31 1 0 -1.159939 -1.836082 -1.357790 + 32 1 0 0.796202 -2.470976 0.126492 + 33 6 0 0.981376 3.819606 0.354667 + 34 1 0 1.084875 4.418895 1.260586 + 35 1 0 1.906621 3.879839 -0.216218 + 36 1 0 0.180413 4.261424 -0.241015 + 37 1 0 2.471106 1.575168 -0.061470 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.5084013 0.3165567 0.2584676 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1526.4168526131 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1526.4141706542 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1526.4066589219 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45766 LenP2D= 93371. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.48D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999253 -0.021779 0.005033 0.031533 Ang= -4.43 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20766483. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 106. + Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1220 1021. + Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 106. + Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2626 2572. + Error on total polarization charges = 0.04366 + SCF Done: E(RM062X) = -879.403245269 A.U. after 15 cycles + NFock= 15 Conv=0.40D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.71 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45766 LenP2D= 93371. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.002490458 -0.004600915 -0.001415971 + 2 6 -0.002896936 0.001542842 -0.001481737 + 3 8 0.000039500 -0.000376222 0.001183813 + 4 8 0.007219983 -0.003957181 -0.007335260 + 5 1 -0.008739740 0.001195494 0.002751439 + 6 1 0.000196144 0.000792259 0.000187445 + 7 7 0.004376134 0.007515164 0.004732929 + 8 6 -0.001976721 -0.006262527 -0.003984002 + 9 6 -0.010931793 -0.002925280 -0.000222370 + 10 1 0.001282428 -0.000388784 0.002583070 + 11 8 0.006109514 0.008763338 0.001052761 + 12 7 0.007160952 -0.002299786 -0.000964207 + 13 6 -0.001141343 0.002186236 0.002999343 + 14 1 -0.000241056 -0.001026640 -0.001637558 + 15 1 -0.000542098 -0.000574234 0.000316735 + 16 6 -0.003412870 -0.000216336 -0.002456371 + 17 1 -0.000020974 0.000438170 0.000783898 + 18 1 0.001075520 0.001185314 -0.001184545 + 19 6 0.002998269 -0.002552890 0.001236688 + 20 1 -0.000178277 -0.000049460 0.000541005 + 21 6 0.000787641 0.000335463 0.002180609 + 22 6 0.000492181 -0.000208216 0.000760707 + 23 6 0.000373430 0.000181779 -0.000087923 + 24 6 0.000023204 -0.000373208 0.000032258 + 25 6 -0.000354994 -0.000005898 -0.000242504 + 26 6 0.000311786 0.000731949 0.000573730 + 27 1 0.000241952 -0.000033902 0.000311909 + 28 1 -0.000032594 0.000100400 -0.000176167 + 29 1 0.000055091 -0.000045919 0.000045187 + 30 1 0.000107759 -0.000007988 0.000149472 + 31 1 0.000025505 -0.000048932 -0.000123579 + 32 1 0.000298236 0.001552130 -0.000125686 + 33 6 -0.000268729 -0.000502850 -0.001344803 + 34 1 0.000339372 -0.000550402 0.000129715 + 35 1 0.000069631 0.000243117 -0.000239661 + 36 1 -0.000490232 0.000051312 0.000068343 + 37 1 0.000134584 0.000192601 0.000401289 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010931793 RMS 0.002669661 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.044679622 RMS 0.006973450 + Search for a saddle point. + Step number 16 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 15 16 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.26321 -0.00604 -0.00037 0.00514 0.00979 + Eigenvalues --- 0.01119 0.01670 0.01693 0.01787 0.01842 + Eigenvalues --- 0.01903 0.01916 0.02130 0.02207 0.02314 + Eigenvalues --- 0.02377 0.02422 0.02616 0.02735 0.02877 + Eigenvalues --- 0.02913 0.03216 0.03600 0.03837 0.04013 + Eigenvalues --- 0.04180 0.04331 0.04527 0.04956 0.05006 + Eigenvalues --- 0.05377 0.05546 0.05608 0.05647 0.05810 + Eigenvalues --- 0.06141 0.06561 0.07081 0.07440 0.08808 + Eigenvalues --- 0.09439 0.09697 0.10465 0.10630 0.10918 + Eigenvalues --- 0.11308 0.11923 0.12062 0.12332 0.12886 + Eigenvalues --- 0.13622 0.14409 0.14606 0.15334 0.16105 + Eigenvalues --- 0.17383 0.18126 0.18610 0.18912 0.19345 + Eigenvalues --- 0.19902 0.21149 0.21628 0.21937 0.22650 + Eigenvalues --- 0.24264 0.24338 0.27063 0.27580 0.27764 + Eigenvalues --- 0.28991 0.30066 0.30368 0.31833 0.32710 + Eigenvalues --- 0.32802 0.32853 0.33155 0.33182 0.33489 + Eigenvalues --- 0.33632 0.33825 0.34128 0.34280 0.34419 + Eigenvalues --- 0.35423 0.35529 0.35569 0.35709 0.35725 + Eigenvalues --- 0.35758 0.36617 0.37893 0.41078 0.42653 + Eigenvalues --- 0.45094 0.45755 0.47206 0.50672 0.51996 + Eigenvalues --- 0.54339 0.62858 0.79056 1.15821 2.76248 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D24 + 1 0.40738 0.38775 0.25823 -0.23026 -0.22644 + D26 R8 D39 A10 A2 + 1 -0.20840 -0.18361 -0.17071 -0.16908 -0.14036 + RFO step: Lambda0=6.449666678D-03 Lambda=-1.38645173D-02. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.21774041 RMS(Int)= 0.00900018 + Iteration 2 RMS(Cart)= 0.01802391 RMS(Int)= 0.00062681 + Iteration 3 RMS(Cart)= 0.00013561 RMS(Int)= 0.00062199 + Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00062199 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91046 0.00203 0.00000 0.01973 0.01973 2.93019 + R2 2.05931 0.00044 0.00000 0.00550 0.00550 2.06480 + R3 2.77329 0.00918 0.00000 0.01173 0.01270 2.78599 + R4 2.88689 0.00100 0.00000 -0.00680 -0.00614 2.88074 + R5 2.31837 -0.00023 0.00000 0.00013 0.00013 2.31850 + R6 2.39443 -0.00935 0.00000 0.00337 0.00337 2.39781 + R7 2.69200 -0.00199 0.00000 -0.07895 -0.07895 2.61305 + R8 2.09562 -0.00824 0.00000 0.04380 0.04380 2.13942 + R9 2.47857 -0.00926 0.00000 0.01906 0.01906 2.49762 + R10 2.78766 0.00110 0.00000 -0.00031 -0.00043 2.78724 + R11 2.64174 0.00494 0.00000 -0.02206 -0.02206 2.61968 + R12 2.05057 -0.00012 0.00000 -0.00105 -0.00105 2.04952 + R13 2.04591 0.00096 0.00000 0.00606 0.00606 2.05198 + R14 2.81259 -0.00030 0.00000 -0.00228 -0.00228 2.81031 + R15 2.40766 0.00932 0.00000 -0.02415 -0.02415 2.38351 + R16 2.62350 -0.00049 0.00000 0.00652 0.00652 2.63002 + R17 2.05900 0.00077 0.00000 0.00242 0.00242 2.06143 + R18 2.05907 -0.00019 0.00000 -0.00513 -0.00513 2.05394 + R19 2.89336 -0.00416 0.00000 -0.00117 -0.00225 2.89111 + R20 2.05581 -0.00001 0.00000 0.00034 0.00034 2.05614 + R21 2.05825 0.00003 0.00000 0.00262 0.00262 2.06087 + R22 2.88633 -0.00094 0.00000 -0.00535 -0.00574 2.88059 + R23 2.05409 -0.00003 0.00000 -0.00135 -0.00135 2.05274 + R24 2.06565 -0.00075 0.00000 -0.00336 -0.00336 2.06228 + R25 2.63773 -0.00047 0.00000 -0.00163 -0.00163 2.63610 + R26 2.64427 -0.00055 0.00000 -0.00304 -0.00303 2.64123 + R27 2.62224 -0.00022 0.00000 -0.00106 -0.00106 2.62118 + R28 2.04273 -0.00003 0.00000 -0.00046 -0.00046 2.04227 + R29 2.62417 0.00031 0.00000 0.00085 0.00084 2.62501 + R30 2.04493 -0.00000 0.00000 -0.00037 -0.00037 2.04456 + R31 2.63206 -0.00022 0.00000 0.00018 0.00017 2.63223 + R32 2.04371 -0.00000 0.00000 0.00005 0.00005 2.04377 + R33 2.61302 0.00006 0.00000 -0.00081 -0.00081 2.61221 + R34 2.04469 0.00000 0.00000 -0.00042 -0.00042 2.04426 + R35 2.04667 0.00010 0.00000 -0.00047 -0.00047 2.04619 + R36 2.06192 -0.00022 0.00000 0.00144 0.00144 2.06336 + R37 2.05765 0.00022 0.00000 0.00034 0.00034 2.05799 + R38 2.06282 0.00039 0.00000 0.00109 0.00109 2.06390 + A1 1.91094 -0.00093 0.00000 -0.06296 -0.06160 1.84935 + A2 1.96995 -0.00279 0.00000 0.08314 0.08245 2.05239 + A3 1.94142 0.00427 0.00000 0.02658 0.02416 1.96558 + A4 1.91496 0.00748 0.00000 -0.03278 -0.03209 1.88287 + A5 1.93844 -0.00354 0.00000 -0.01113 -0.01153 1.92692 + A6 1.78564 -0.00463 0.00000 0.00175 -0.00034 1.78530 + A7 2.03522 0.00792 0.00000 -0.04521 -0.04526 1.98996 + A8 2.02436 -0.02014 0.00000 0.06661 0.06656 2.09091 + A9 2.22271 0.01237 0.00000 -0.02064 -0.02070 2.20201 + A10 2.27742 -0.04468 0.00000 -0.11413 -0.11413 2.16329 + A11 2.11084 0.01702 0.00000 0.00261 0.00051 2.11135 + A12 1.95375 -0.00129 0.00000 -0.00446 -0.00638 1.94737 + A13 2.18915 -0.01452 0.00000 -0.02201 -0.02307 2.16608 + A14 2.15607 -0.01785 0.00000 -0.03757 -0.03773 2.11834 + A15 2.02271 0.00830 0.00000 0.00867 0.00853 2.03124 + A16 2.07415 0.00846 0.00000 0.02172 0.02153 2.09568 + A17 2.06674 -0.00228 0.00000 -0.01263 -0.01375 2.05300 + A18 2.10973 0.00123 0.00000 0.02843 0.02746 2.13718 + A19 2.04011 0.00096 0.00000 0.01123 0.01034 2.05045 + A20 1.98396 -0.00746 0.00000 0.03024 0.02982 2.01378 + A21 2.17936 0.00282 0.00000 -0.00613 -0.00655 2.17281 + A22 2.09910 0.00497 0.00000 -0.01342 -0.01386 2.08525 + A23 1.93465 -0.00039 0.00000 0.00094 0.00139 1.93604 + A24 1.89075 -0.00093 0.00000 0.01930 0.02001 1.91075 + A25 1.81706 0.00214 0.00000 -0.02427 -0.02668 1.79039 + A26 1.88506 0.00077 0.00000 0.00703 0.00664 1.89170 + A27 1.95366 -0.00377 0.00000 -0.00957 -0.00973 1.94393 + A28 1.98166 0.00222 0.00000 0.00675 0.00811 1.98978 + A29 1.93807 -0.00140 0.00000 0.01433 0.01530 1.95337 + A30 1.93862 0.00145 0.00000 -0.01493 -0.01409 1.92454 + A31 1.79969 -0.00086 0.00000 -0.00992 -0.01366 1.78603 + A32 1.88937 0.00022 0.00000 0.00869 0.00823 1.89761 + A33 1.95346 0.00020 0.00000 0.01757 0.01860 1.97206 + A34 1.94463 0.00036 0.00000 -0.01673 -0.01598 1.92865 + A35 1.80984 0.00295 0.00000 -0.02936 -0.03019 1.77965 + A36 1.94049 -0.00214 0.00000 0.01792 0.01803 1.95852 + A37 1.91650 0.00003 0.00000 -0.00534 -0.00511 1.91139 + A38 1.98742 -0.00030 0.00000 0.00536 0.00605 1.99348 + A39 1.92172 -0.00145 0.00000 0.00294 0.00255 1.92427 + A40 1.88696 0.00089 0.00000 0.00715 0.00697 1.89393 + A41 2.12352 0.00017 0.00000 -0.00138 -0.00141 2.12211 + A42 2.05843 -0.00032 0.00000 -0.00290 -0.00293 2.05551 + A43 2.10122 0.00015 0.00000 0.00433 0.00431 2.10553 + A44 2.08122 -0.00008 0.00000 -0.00282 -0.00282 2.07841 + A45 2.08758 -0.00002 0.00000 0.00114 0.00114 2.08871 + A46 2.11423 0.00011 0.00000 0.00171 0.00171 2.11594 + A47 2.10618 0.00010 0.00000 -0.00098 -0.00098 2.10520 + A48 2.08437 -0.00016 0.00000 0.00066 0.00066 2.08503 + A49 2.09261 0.00006 0.00000 0.00033 0.00033 2.09294 + A50 2.08941 -0.00019 0.00000 0.00294 0.00293 2.09234 + A51 2.09727 0.00015 0.00000 -0.00142 -0.00142 2.09585 + A52 2.09648 0.00004 0.00000 -0.00152 -0.00152 2.09496 + A53 2.10203 -0.00012 0.00000 -0.00315 -0.00315 2.09888 + A54 2.09505 0.00008 0.00000 0.00097 0.00097 2.09602 + A55 2.08609 0.00003 0.00000 0.00218 0.00218 2.08827 + A56 2.08623 0.00014 0.00000 -0.00032 -0.00032 2.08591 + A57 2.08236 -0.00006 0.00000 0.00205 0.00205 2.08440 + A58 2.11456 -0.00008 0.00000 -0.00177 -0.00177 2.11279 + A59 1.94194 -0.00079 0.00000 -0.00090 -0.00090 1.94104 + A60 1.94081 0.00055 0.00000 0.00125 0.00125 1.94206 + A61 1.91105 -0.00014 0.00000 -0.00066 -0.00066 1.91039 + A62 1.90109 0.00002 0.00000 -0.00030 -0.00030 1.90079 + A63 1.87588 0.00034 0.00000 -0.00201 -0.00201 1.87386 + A64 1.89125 0.00003 0.00000 0.00261 0.00261 1.89386 + A65 3.06344 -0.03082 0.00000 -0.01943 -0.01948 3.04396 + A66 2.97035 -0.03217 0.00000 -0.03235 -0.03235 2.93799 + D1 0.61206 0.00824 0.00000 0.07292 0.07340 0.68546 + D2 -2.57173 0.01212 0.00000 0.09021 0.09064 -2.48109 + D3 2.75060 0.01526 0.00000 0.04234 0.04061 2.79121 + D4 -0.43319 0.01915 0.00000 0.05962 0.05785 -0.37534 + D5 -1.53698 0.01048 0.00000 0.11282 0.11414 -1.42284 + D6 1.56241 0.01437 0.00000 0.13010 0.13138 1.69379 + D7 -0.96407 0.00456 0.00000 -0.07564 -0.07561 -1.03969 + D8 2.42243 0.00208 0.00000 0.02493 0.02586 2.44829 + D9 1.17221 0.00687 0.00000 -0.12297 -0.12371 1.04850 + D10 -1.72447 0.00439 0.00000 -0.02240 -0.02224 -1.74670 + D11 -3.05200 0.00366 0.00000 -0.14918 -0.15047 3.08071 + D12 0.33450 0.00118 0.00000 -0.04862 -0.04899 0.28551 + D13 -2.71859 0.00185 0.00000 -0.14349 -0.14322 -2.86181 + D14 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0.11639 2.30674 + D32 0.07606 -0.00072 0.00000 0.11251 0.11177 0.18782 + D33 1.37217 -0.00534 0.00000 0.23938 0.23907 1.61124 + D34 -0.69317 -0.00548 0.00000 0.21847 0.21756 -0.47561 + D35 -2.80746 -0.00876 0.00000 0.21417 0.21294 -2.59452 + D36 0.36280 0.00365 0.00000 -0.00443 -0.00409 0.35871 + D37 3.10861 0.00361 0.00000 0.07460 0.07439 -3.10019 + D38 -3.05161 0.00027 0.00000 -0.03440 -0.03420 -3.08581 + D39 -0.30581 0.00023 0.00000 0.04462 0.04428 -0.26152 + D40 -1.86228 0.00062 0.00000 0.02653 0.02626 -1.83603 + D41 0.26032 0.00048 0.00000 0.02639 0.02612 0.28644 + D42 2.34980 0.00078 0.00000 0.02999 0.02972 2.37952 + D43 0.88931 -0.00013 0.00000 0.09912 0.09939 0.98869 + D44 3.01191 -0.00027 0.00000 0.09898 0.09925 3.11116 + D45 -1.18180 0.00002 0.00000 0.10258 0.10285 -1.07895 + D46 2.97326 -0.00036 0.00000 0.08115 0.08116 3.05442 + D47 -0.17240 0.00020 0.00000 0.09427 0.09424 -0.07816 + D48 0.06332 -0.00125 0.00000 0.01850 0.01853 0.08184 + D49 -3.08235 -0.00070 0.00000 0.03162 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-3.12958 -0.00017 0.00000 0.00142 0.00141 -3.12817 + D86 3.14129 0.00007 0.00000 0.00046 0.00046 -3.14144 + D87 0.00373 -0.00007 0.00000 0.00072 0.00072 0.00445 + D88 -0.00526 -0.00012 0.00000 0.00252 0.00251 -0.00274 + D89 -3.13679 -0.00005 0.00000 0.00644 0.00643 -3.13036 + D90 3.13233 0.00001 0.00000 0.00225 0.00225 3.13457 + D91 0.00079 0.00009 0.00000 0.00617 0.00617 0.00696 + Item Value Threshold Converged? + Maximum Force 0.044680 0.000450 NO + RMS Force 0.006973 0.000300 NO + Maximum Displacement 0.685959 0.001800 NO + RMS Displacement 0.209522 0.001200 NO + Predicted change in Energy=-8.688249D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.359985 -0.637729 0.262520 + 2 6 0 2.538828 -0.833524 -1.265226 + 3 8 0 3.623004 -1.311326 -1.583877 + 4 8 0 1.592703 -0.531075 -2.054778 + 5 1 0 0.357414 -0.069579 -1.638695 + 6 1 0 3.325769 -0.288700 0.635776 + 7 7 0 1.329362 0.315460 0.712805 + 8 6 0 1.378698 1.587942 0.358956 + 9 6 0 0.299117 2.434603 0.557505 + 10 1 0 -0.440922 2.142179 1.296371 + 11 8 0 -0.375046 1.779650 -1.263726 + 12 7 0 -0.528708 0.527747 -1.264909 + 13 6 0 0.606437 -0.186418 1.896423 + 14 1 0 -0.410682 -0.481924 1.635419 + 15 1 0 0.553666 0.596976 2.647991 + 16 6 0 1.448226 -1.393781 2.313903 + 17 1 0 0.862853 -2.125293 2.867178 + 18 1 0 2.285861 -1.073834 2.934656 + 19 6 0 1.947701 -1.921432 0.973853 + 20 1 0 2.767797 -2.629520 1.051465 + 21 6 0 -1.651213 -0.025007 -0.655474 + 22 6 0 -2.663242 0.775223 -0.125046 + 23 6 0 -3.745642 0.169892 0.496196 + 24 6 0 -3.828832 -1.214025 0.582451 + 25 6 0 -2.820240 -2.005190 0.037459 + 26 6 0 -1.731319 -1.418320 -0.579506 + 27 1 0 -2.599509 1.850060 -0.217918 + 28 1 0 -4.533078 0.784736 0.911525 + 29 1 0 -4.679108 -1.677022 1.064465 + 30 1 0 -2.887673 -3.083498 0.091720 + 31 1 0 -0.945068 -2.021022 -1.016557 + 32 1 0 1.131228 -2.395447 0.426454 + 33 6 0 0.309530 3.856558 0.122126 + 34 1 0 0.432420 4.529445 0.973206 + 35 1 0 1.107758 4.044516 -0.594470 + 36 1 0 -0.644787 4.099395 -0.350257 + 37 1 0 2.167646 1.865943 -0.331368 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.550590 0.000000 + 3 O 2.336265 1.226895 0.000000 + 4 O 2.443351 1.268865 2.225458 0.000000 + 5 H 2.819168 2.341294 3.494141 1.382766 0.000000 + 6 H 1.092648 2.128361 2.461905 3.209570 3.745980 + 7 N 1.474283 2.587582 3.630700 2.906111 2.573420 + 8 C 2.434304 3.138051 4.149369 3.219028 2.789446 + 9 C 3.711255 4.361113 5.446626 4.158440 3.331309 + 10 H 4.079438 4.929047 6.061190 4.744693 3.760828 + 11 O 3.956455 3.913993 5.063697 3.136438 2.024042 + 12 N 3.469283 3.356015 4.551994 2.499076 1.132134 + 13 C 2.438903 3.761503 4.741053 4.086991 3.545804 + 14 H 3.096082 4.151744 5.227084 4.199228 3.388189 + 15 H 3.236936 4.615243 5.565174 4.946526 4.342636 + 16 C 2.368774 3.783315 4.464208 4.455391 4.308877 + 17 H 3.352386 4.642664 5.300271 5.224927 4.978386 + 18 H 2.708503 4.214350 4.718209 5.066508 5.063889 + 19 C 1.524423 2.558603 3.117828 3.351376 3.575441 + 20 H 2.180820 2.940253 3.068231 3.928493 4.427212 + 21 C 4.160270 4.310677 5.507623 3.568913 2.236804 + 22 C 5.232538 5.563238 6.782239 4.852149 3.482699 + 23 C 6.163240 6.603333 7.798567 5.957914 4.631433 + 24 C 6.223820 6.641219 7.760948 6.067490 4.875234 + 25 C 5.362400 5.638209 6.680238 5.101425 4.080879 + 26 C 4.249365 4.364213 5.448760 3.743361 2.702553 + 27 H 5.569246 5.890755 7.111954 5.159312 3.800924 + 28 H 7.068163 7.574223 8.783062 6.932207 5.581253 + 29 H 7.160452 7.631353 8.721956 7.097780 5.937803 + 30 H 5.792139 6.029145 6.952491 5.585345 4.754854 + 31 H 3.804329 3.689108 4.657553 3.120597 2.427271 + 32 H 2.150881 2.698652 3.380192 3.137731 3.205197 + 33 C 4.941932 5.375071 6.371545 5.063276 4.303178 + 34 H 5.560599 6.181340 7.129734 6.010307 5.289487 + 35 H 4.921983 5.127685 5.999203 4.827390 4.310359 + 36 H 5.643093 5.941908 7.000841 5.417842 4.477146 + 37 H 2.580323 2.880449 3.712396 3.007722 2.955045 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.087243 0.000000 + 8 C 2.718363 1.321686 0.000000 + 9 C 4.072239 2.361417 1.386273 0.000000 + 10 H 4.531393 2.609857 2.120600 1.085860 0.000000 + 11 O 4.645665 2.992579 2.396970 2.049473 2.586477 + 12 N 4.374492 2.721919 2.720138 2.764523 3.028903 + 13 C 2.999076 1.474942 2.471547 2.959205 2.622858 + 14 H 3.872684 2.124804 3.019203 3.189332 2.646088 + 15 H 3.538076 2.103782 2.627237 2.794960 2.281169 + 16 C 2.749997 2.345027 3.566136 4.365995 4.136093 + 17 H 3.797128 3.288804 4.510587 5.142474 4.730600 + 18 H 2.642478 2.789561 3.813427 4.680505 4.523501 + 19 C 2.163141 2.335418 3.607987 4.676133 4.724667 + 20 H 2.442041 3.294950 4.494013 5.655415 5.755429 + 21 C 5.148515 3.297261 3.579251 3.365232 3.157721 + 22 C 6.130174 4.105395 4.151151 3.463378 2.971145 + 23 C 7.087639 5.081709 5.318699 4.636027 3.930822 + 24 C 7.214387 5.381755 5.917714 5.509362 4.822003 + 25 C 6.409192 4.802157 5.535797 5.450926 4.944359 + 26 C 5.322320 3.747510 4.426119 4.501164 4.226250 + 27 H 6.357044 4.319407 4.028353 3.056960 2.652905 + 28 H 7.936609 5.884548 5.991625 5.118349 4.328567 + 29 H 8.135678 6.339981 6.917713 6.476511 5.709842 + 30 H 6.834745 5.451793 6.332116 6.389211 5.894529 + 31 H 4.896038 3.690918 4.507388 4.886539 4.789159 + 32 H 3.049296 2.733179 3.991639 4.902954 4.880415 + 33 C 5.152155 3.732068 2.519092 1.487152 2.209327 + 34 H 5.630262 4.316246 3.150426 2.139846 2.562460 + 35 H 5.020940 3.957769 2.648997 2.138403 3.097189 + 36 H 5.999414 4.398356 3.302253 2.118141 2.565861 + 37 H 2.630418 2.048662 1.084560 2.145897 3.087146 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.261298 0.000000 + 13 C 3.849061 3.434037 0.000000 + 14 H 3.677095 3.073316 1.090861 0.000000 + 15 H 4.190794 4.060432 1.086896 1.766151 0.000000 + 16 C 5.118048 4.517570 1.529910 2.178844 2.207932 + 17 H 5.817675 5.103843 2.183427 2.416565 2.748524 + 18 H 5.731422 5.303132 2.164693 3.051182 2.423691 + 19 C 4.909167 4.140427 2.379160 2.841096 3.329932 + 20 H 5.888832 5.118679 3.369596 3.880194 4.226292 + 21 C 2.292457 1.391749 3.411043 2.644973 4.020104 + 22 C 2.746144 2.432441 3.962562 3.123089 4.250883 + 23 C 4.129112 3.684862 4.585650 3.583943 4.826662 + 24 C 4.929412 4.163811 4.738577 3.650817 5.172279 + 25 C 4.690104 3.655551 4.301837 3.267995 4.996938 + 26 C 3.540430 2.388143 3.621176 2.743504 4.438390 + 27 H 2.459047 2.670752 4.346927 3.696482 4.441416 + 28 H 4.796957 4.564853 5.322385 4.372939 5.378246 + 29 H 5.991161 5.245265 5.554372 4.469196 5.921195 + 30 H 5.639214 4.521753 4.884551 3.909819 5.650064 + 31 H 3.851120 2.594467 3.776029 3.112455 4.746475 + 32 H 4.749421 3.763132 2.704815 2.738732 3.771391 + 33 C 2.588973 3.702363 4.425148 4.650934 4.130916 + 34 H 3.635552 4.684710 4.808531 5.124759 4.275970 + 35 H 2.788589 3.936391 4.935248 5.269414 4.765092 + 36 H 2.507670 3.688731 4.998133 4.998620 4.763688 + 37 H 2.709616 3.151602 3.407728 4.003561 3.618257 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.088064 0.000000 + 18 H 1.090565 1.770613 0.000000 + 19 C 1.524345 2.191606 2.162758 0.000000 + 20 H 2.205010 2.679528 2.489745 1.086264 0.000000 + 21 C 4.505248 4.810489 5.430434 4.382159 5.405994 + 22 C 5.249498 5.458915 6.105277 5.453470 6.517104 + 23 C 5.720611 5.668126 6.623591 6.084073 7.111253 + 24 C 5.556760 5.297386 6.553014 5.832835 6.763070 + 25 C 4.876045 4.646172 5.944194 4.859744 5.713506 + 26 C 4.299061 4.371404 5.348433 4.025076 4.936509 + 27 H 5.772070 6.108127 6.508051 6.026740 7.105347 + 28 H 6.518328 6.434976 7.351548 7.023370 8.060986 + 29 H 6.259836 5.845003 7.236867 6.631934 7.507584 + 30 H 5.156865 4.763168 6.235903 5.050683 5.754263 + 31 H 4.148886 4.285190 5.191161 3.512800 4.293291 + 32 H 2.160159 2.470251 3.061194 1.091313 1.767424 + 33 C 5.802291 6.604848 6.010405 6.065823 6.998282 + 34 H 6.157429 6.932383 6.219265 6.626454 7.530663 + 35 H 6.176539 7.078809 6.327729 6.225566 7.071604 + 36 H 6.453948 7.167400 6.792765 6.687648 7.673908 + 37 H 4.259205 5.278555 4.395813 4.012005 4.741476 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.394965 0.000000 + 23 C 2.398117 1.387067 0.000000 + 24 C 2.772769 2.411692 1.389095 0.000000 + 25 C 2.401646 2.789580 2.407860 1.392917 0.000000 + 26 C 1.397679 2.426241 2.781555 2.406541 1.382321 + 27 H 2.146299 1.080723 2.155585 3.397123 3.870000 + 28 H 3.378804 2.137956 1.081937 2.144597 3.388435 + 29 H 3.854282 3.390008 2.146015 1.081514 2.148913 + 30 H 3.382528 3.871316 3.388844 2.149775 1.081776 + 31 H 2.147812 3.400868 3.864161 3.394727 2.151156 + 32 H 3.812024 4.975470 5.510869 5.101205 3.989701 + 33 C 4.417661 4.288717 5.493255 6.561155 6.645504 + 34 H 5.266608 4.988333 6.057181 7.162290 7.359136 + 35 H 4.916977 5.012891 6.305375 7.308031 7.240680 + 36 H 4.256378 3.895511 5.076690 6.264225 6.492217 + 37 H 4.273690 4.956786 6.207127 6.802869 6.324612 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.401001 0.000000 + 28 H 3.863480 2.479767 0.000000 + 29 H 3.385118 4.290635 2.470823 0.000000 + 30 H 2.135536 4.951658 4.282835 2.476621 0.000000 + 31 H 1.082800 4.284890 4.946069 4.288594 2.476054 + 32 H 3.187618 5.688404 6.514078 5.889244 4.091090 + 33 C 5.699271 3.550236 5.788790 7.509662 7.641166 + 34 H 6.516793 4.217876 6.219551 8.040913 8.352062 + 35 H 6.156554 4.324495 6.686794 8.305172 8.200177 + 36 H 5.628347 2.982945 5.262876 7.186388 7.537894 + 37 H 5.103909 4.768532 6.900253 7.834475 7.087469 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.556067 0.000000 + 33 C 6.116908 6.313110 0.000000 + 34 H 6.983212 6.981503 1.091886 0.000000 + 35 H 6.417399 6.520426 1.089039 1.774499 0.000000 + 36 H 6.163898 6.777941 1.092171 1.759793 1.770330 + 37 H 5.026627 4.450606 2.760580 3.436155 2.436959 + 36 37 + 36 H 0.000000 + 37 H 3.591442 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.307602 -0.572607 0.378680 + 2 6 0 2.610190 -0.589034 -1.142011 + 3 8 0 3.742289 -0.970284 -1.421782 + 4 8 0 1.707922 -0.252330 -1.968185 + 5 1 0 0.419241 0.093938 -1.605638 + 6 1 0 3.219906 -0.215811 0.862701 + 7 7 0 1.189793 0.268805 0.843477 + 8 6 0 1.186466 1.573339 0.631268 + 9 6 0 0.045032 2.334154 0.831373 + 10 1 0 -0.727954 1.923026 1.473682 + 11 8 0 -0.451508 1.848856 -1.096910 + 12 7 0 -0.527152 0.598304 -1.242757 + 13 6 0 0.414013 -0.398298 1.905830 + 14 1 0 -0.560956 -0.717083 1.534631 + 15 1 0 0.257822 0.293565 2.729403 + 16 6 0 1.295642 -1.597673 2.259177 + 17 1 0 0.717358 -2.415882 2.683448 + 18 1 0 2.063959 -1.303849 2.975199 + 19 6 0 1.924029 -1.947036 0.915041 + 20 1 0 2.778295 -2.614596 0.982588 + 21 6 0 -1.655246 -0.077337 -0.786821 + 22 6 0 -2.751014 0.604428 -0.257279 + 23 6 0 -3.836815 -0.122556 0.208003 + 24 6 0 -3.840608 -1.510005 0.140490 + 25 6 0 -2.747747 -2.181352 -0.402804 + 26 6 0 -1.654632 -1.472813 -0.865278 + 27 1 0 -2.747037 1.684813 -0.230567 + 28 1 0 -4.689117 0.399883 0.621795 + 29 1 0 -4.693886 -2.067999 0.501366 + 30 1 0 -2.752350 -3.261124 -0.468450 + 31 1 0 -0.802658 -1.980871 -1.299411 + 32 1 0 1.180877 -2.400722 0.257121 + 33 6 0 -0.000254 3.793944 0.551053 + 34 1 0 0.017893 4.374538 1.475605 + 35 1 0 0.835454 4.102042 -0.075583 + 36 1 0 -0.930355 4.036097 0.032291 + 37 1 0 2.005450 1.967412 0.039455 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.5054512 0.3219242 0.2705191 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.5426515442 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.5399269213 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.5326006374 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45939 LenP2D= 93891. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.30D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.996954 -0.003133 0.005563 -0.077731 Ang= -8.95 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20972208. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2644. + Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1379 1272. + Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2644. + Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2616 2328. + Error on total polarization charges = 0.04338 + SCF Done: E(RM062X) = -879.399379483 A.U. after 15 cycles + NFock= 15 Conv=0.36D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45939 LenP2D= 93891. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.002744085 0.000668228 -0.001968225 + 2 6 0.001116994 0.001151255 0.001627157 + 3 8 -0.000263592 -0.000794282 0.000073721 + 4 8 -0.000112813 -0.002164592 0.001155881 + 5 1 -0.001183089 0.004453502 0.005037322 + 6 1 -0.000277074 -0.001460168 0.000298422 + 7 7 0.005259985 0.001976985 -0.003487803 + 8 6 -0.007879404 0.001345101 -0.003720991 + 9 6 0.007005359 0.008902766 -0.003328909 + 10 1 -0.003214890 -0.001614094 -0.005124872 + 11 8 -0.001107896 -0.016640543 0.015387464 + 12 7 -0.003053725 0.003581194 -0.009994028 + 13 6 0.001051520 -0.002287493 -0.000218448 + 14 1 -0.000940572 -0.000836079 -0.001818332 + 15 1 0.000513697 0.000404329 0.000384942 + 16 6 -0.005262419 -0.001906169 0.000141206 + 17 1 -0.000362304 0.000706378 0.000344377 + 18 1 0.000132360 0.000000971 -0.000543069 + 19 6 0.002648290 0.000047938 0.001605178 + 20 1 0.000710734 0.000747743 -0.000037983 + 21 6 -0.000902008 0.000159473 -0.001609054 + 22 6 0.001569949 0.000066132 0.001216216 + 23 6 -0.000316086 -0.000363698 0.000551452 + 24 6 0.000081953 0.000346115 0.000018264 + 25 6 -0.000170073 -0.000058118 -0.000342733 + 26 6 -0.000462300 -0.000426379 -0.000445255 + 27 1 0.000096511 0.000059629 0.000123012 + 28 1 -0.000093092 0.000024789 -0.000156604 + 29 1 0.000000107 0.000006506 0.000047561 + 30 1 0.000108541 0.000003232 0.000107319 + 31 1 0.000595368 0.000083353 0.000153198 + 32 1 -0.000829393 -0.000434668 -0.000392997 + 33 6 0.000954311 0.002764747 0.004344294 + 34 1 0.000475691 0.000744473 -0.000363198 + 35 1 0.000035994 0.000003890 -0.000002305 + 36 1 0.000676109 0.000272351 0.000165852 + 37 1 0.000653171 0.000465204 0.000771967 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016640543 RMS 0.003155293 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.052138045 RMS 0.008887567 + Search for a saddle point. + Step number 17 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.26230 -0.00970 0.00015 0.00526 0.01026 + Eigenvalues --- 0.01222 0.01670 0.01695 0.01786 0.01861 + Eigenvalues --- 0.01901 0.01919 0.02133 0.02210 0.02323 + Eigenvalues --- 0.02377 0.02422 0.02614 0.02731 0.02877 + Eigenvalues --- 0.02913 0.03230 0.03616 0.03851 0.04012 + Eigenvalues --- 0.04210 0.04344 0.04561 0.04967 0.05080 + Eigenvalues --- 0.05380 0.05546 0.05641 0.05700 0.05834 + Eigenvalues --- 0.06147 0.06720 0.07092 0.07465 0.08810 + Eigenvalues --- 0.09438 0.09706 0.10465 0.10664 0.10919 + Eigenvalues --- 0.11307 0.11927 0.12062 0.12332 0.12875 + Eigenvalues --- 0.13669 0.14406 0.14663 0.15348 0.16076 + Eigenvalues --- 0.17371 0.18119 0.18502 0.18911 0.19342 + Eigenvalues --- 0.20078 0.21151 0.21666 0.21974 0.22618 + Eigenvalues --- 0.24333 0.24397 0.27075 0.27598 0.27770 + Eigenvalues --- 0.28993 0.30077 0.30421 0.31834 0.32710 + Eigenvalues --- 0.32810 0.32853 0.33156 0.33183 0.33490 + Eigenvalues --- 0.33635 0.33826 0.34129 0.34282 0.34419 + Eigenvalues --- 0.35423 0.35529 0.35569 0.35710 0.35725 + Eigenvalues --- 0.35758 0.36617 0.37895 0.41078 0.42662 + Eigenvalues --- 0.45093 0.45753 0.47200 0.50672 0.51993 + Eigenvalues --- 0.54342 0.62958 0.79063 1.17297 2.77962 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D24 + 1 0.40865 0.38431 0.25823 -0.23068 -0.22931 + D26 R8 A10 D39 A2 + 1 -0.20759 -0.18205 -0.17059 -0.17047 -0.13975 + RFO step: Lambda0=9.821313136D-05 Lambda=-1.73929022D-02. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.907 + Iteration 1 RMS(Cart)= 0.24086348 RMS(Int)= 0.00777970 + Iteration 2 RMS(Cart)= 0.02164709 RMS(Int)= 0.00041941 + Iteration 3 RMS(Cart)= 0.00016620 RMS(Int)= 0.00041514 + Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00041514 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.93019 -0.01152 0.00000 -0.02020 -0.02021 2.90998 + R2 2.06480 -0.00061 0.00000 -0.00110 -0.00110 2.06370 + R3 2.78599 -0.00395 0.00000 0.01018 0.01015 2.79614 + R4 2.88074 -0.00165 0.00000 0.01079 0.01076 2.89150 + R5 2.31850 0.00006 0.00000 0.00349 0.00349 2.32199 + R6 2.39781 -0.00573 0.00000 -0.00454 -0.00454 2.39327 + R7 2.61305 0.00468 0.00000 0.17845 0.17842 2.79147 + R8 2.13942 -0.00299 0.00000 -0.06966 -0.06961 2.06981 + R9 2.49762 0.01431 0.00000 0.00803 0.00803 2.50566 + R10 2.78724 0.00120 0.00000 0.01639 0.01636 2.80359 + R11 2.61968 0.00151 0.00000 -0.00682 -0.00682 2.61286 + R12 2.04952 0.00011 0.00000 0.00079 0.00079 2.05031 + R13 2.05198 -0.00087 0.00000 -0.00439 -0.00439 2.04759 + R14 2.81031 0.00243 0.00000 -0.00108 -0.00108 2.80923 + R15 2.38351 -0.01664 0.00000 -0.02598 -0.02598 2.35753 + R16 2.63002 -0.00051 0.00000 0.00628 0.00628 2.63631 + R17 2.06143 0.00154 0.00000 0.00369 0.00369 2.06512 + R18 2.05394 0.00054 0.00000 0.00033 0.00033 2.05426 + R19 2.89111 0.00628 0.00000 -0.01462 -0.01465 2.87646 + R20 2.05614 -0.00011 0.00000 -0.00146 -0.00146 2.05468 + R21 2.06087 -0.00020 0.00000 0.00191 0.00191 2.06278 + R22 2.88059 0.00118 0.00000 -0.00858 -0.00844 2.87215 + R23 2.05274 0.00005 0.00000 -0.00105 -0.00105 2.05169 + R24 2.06228 0.00100 0.00000 0.00769 0.00769 2.06998 + R25 2.63610 -0.00043 0.00000 -0.00426 -0.00426 2.63184 + R26 2.64123 0.00016 0.00000 -0.00098 -0.00098 2.64026 + R27 2.62118 0.00044 0.00000 0.00035 0.00034 2.62152 + R28 2.04227 0.00005 0.00000 0.00045 0.00045 2.04272 + R29 2.62501 -0.00015 0.00000 0.00102 0.00102 2.62603 + R30 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0.00000 0.05416 0.05414 2.21744 + A11 2.11135 -0.01134 0.00000 0.04039 0.03985 2.15120 + A12 1.94737 -0.00295 0.00000 -0.02391 -0.02472 1.92265 + A13 2.16608 0.01355 0.00000 -0.03110 -0.03072 2.13536 + A14 2.11834 0.02558 0.00000 0.02837 0.02771 2.14605 + A15 2.03124 -0.01039 0.00000 -0.00368 -0.00435 2.02689 + A16 2.09568 -0.01312 0.00000 -0.00768 -0.00837 2.08731 + A17 2.05300 0.00232 0.00000 0.01297 0.01276 2.06575 + A18 2.13718 -0.00212 0.00000 -0.00121 -0.00144 2.13574 + A19 2.05045 -0.00035 0.00000 -0.00072 -0.00098 2.04947 + A20 2.01378 0.00738 0.00000 0.02322 0.02306 2.03684 + A21 2.17281 -0.00421 0.00000 -0.04869 -0.04870 2.12412 + A22 2.08525 -0.00481 0.00000 0.02547 0.02598 2.11123 + A23 1.93604 -0.00058 0.00000 -0.01193 -0.01139 1.92465 + A24 1.91075 0.00010 0.00000 0.00642 0.00648 1.91723 + A25 1.79039 -0.00016 0.00000 0.01176 0.01078 1.80117 + A26 1.89170 0.00052 0.00000 0.01253 0.01240 1.90410 + A27 1.94393 0.00237 0.00000 -0.01810 -0.01806 1.92587 + A28 1.98978 -0.00234 0.00000 -0.00139 -0.00102 1.98876 + A29 1.95337 0.00040 0.00000 0.00731 0.00787 1.96123 + A30 1.92454 -0.00127 0.00000 -0.00951 -0.00978 1.91476 + A31 1.78603 0.00083 0.00000 -0.02093 -0.02186 1.76417 + A32 1.89761 0.00025 0.00000 0.00572 0.00564 1.90325 + A33 1.97206 0.00018 0.00000 0.02725 0.02731 1.99937 + A34 1.92865 -0.00044 0.00000 -0.01192 -0.01180 1.91685 + A35 1.77965 -0.00317 0.00000 0.00398 0.00378 1.78343 + A36 1.95852 0.00134 0.00000 0.00167 0.00157 1.96008 + A37 1.91139 0.00004 0.00000 -0.01594 -0.01622 1.89518 + A38 1.99348 0.00501 0.00000 0.02427 0.02442 2.01789 + A39 1.92427 -0.00327 0.00000 -0.02262 -0.02283 1.90144 + A40 1.89393 -0.00023 0.00000 0.00622 0.00638 1.90030 + A41 2.12211 -0.00003 0.00000 -0.00195 -0.00199 2.12012 + A42 2.05551 -0.00027 0.00000 -0.00556 -0.00560 2.04991 + A43 2.10553 0.00029 0.00000 0.00738 0.00736 2.11289 + A44 2.07841 -0.00010 0.00000 -0.00310 -0.00310 2.07530 + A45 2.08871 0.00002 0.00000 0.00135 0.00134 2.09006 + A46 2.11594 0.00007 0.00000 0.00182 0.00181 2.11775 + A47 2.10520 -0.00010 0.00000 -0.00145 -0.00145 2.10375 + A48 2.08503 0.00003 0.00000 0.00032 0.00032 2.08535 + A49 2.09294 0.00008 0.00000 0.00112 0.00112 2.09406 + A50 2.09234 0.00013 0.00000 0.00248 0.00247 2.09481 + A51 2.09585 -0.00008 0.00000 -0.00122 -0.00122 2.09463 + A52 2.09496 -0.00004 0.00000 -0.00123 -0.00122 2.09374 + A53 2.09888 -0.00006 0.00000 -0.00058 -0.00059 2.09830 + A54 2.09602 0.00007 0.00000 0.00112 0.00111 2.09713 + A55 2.08827 -0.00001 0.00000 -0.00051 -0.00052 2.08775 + A56 2.08591 -0.00016 0.00000 -0.00464 -0.00463 2.08128 + A57 2.08440 -0.00023 0.00000 -0.00260 -0.00261 2.08180 + A58 2.11279 0.00039 0.00000 0.00730 0.00729 2.12008 + A59 1.94104 0.00112 0.00000 -0.00285 -0.00285 1.93819 + A60 1.94206 -0.00046 0.00000 0.00074 0.00072 1.94278 + A61 1.91039 0.00057 0.00000 0.01090 0.01089 1.92127 + A62 1.90079 -0.00059 0.00000 -0.00423 -0.00423 1.89655 + A63 1.87386 -0.00043 0.00000 -0.00367 -0.00367 1.87020 + A64 1.89386 -0.00025 0.00000 -0.00106 -0.00109 1.89277 + A65 3.04396 -0.01646 0.00000 -0.04629 -0.04468 2.99928 + A66 2.93799 0.05214 0.00000 0.16444 0.16426 3.10225 + D1 0.68546 -0.00650 0.00000 0.09126 0.09137 0.77682 + D2 -2.48109 -0.00427 0.00000 0.10723 0.10733 -2.37376 + D3 2.79121 -0.01457 0.00000 0.10660 0.10664 2.89785 + D4 -0.37534 -0.01234 0.00000 0.12258 0.12260 -0.25274 + D5 -1.42284 -0.01376 0.00000 0.09876 0.09861 -1.32423 + D6 1.69379 -0.01153 0.00000 0.11473 0.11457 1.80836 + D7 -1.03969 -0.00010 0.00000 -0.11457 -0.11498 -1.15467 + D8 2.44829 -0.00102 0.00000 -0.06521 -0.06465 2.38365 + D9 1.04850 -0.00400 0.00000 -0.08630 -0.08664 0.96186 + D10 -1.74670 -0.00491 0.00000 -0.03694 -0.03631 -1.78301 + D11 3.08071 -0.00075 0.00000 -0.10755 -0.10798 2.97273 + D12 0.28551 -0.00167 0.00000 -0.05819 -0.05764 0.22786 + D13 -2.86181 0.01412 0.00000 0.03140 0.03161 -2.83019 + D14 1.28075 0.00941 0.00000 -0.00095 -0.00098 1.27977 + D15 -0.82365 0.00881 0.00000 0.00100 0.00101 -0.82265 + D16 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-2.023170 + 5 1 0 0.202713 0.089496 -1.620837 + 6 1 0 3.279899 -0.369010 0.588960 + 7 7 0 1.326344 0.385420 0.639726 + 8 6 0 1.469895 1.660807 0.306726 + 9 6 0 0.486746 2.609269 0.520268 + 10 1 0 -0.318250 2.370898 1.205261 + 11 8 0 -0.559911 1.852516 -1.078381 + 12 7 0 -0.659489 0.614502 -1.195806 + 13 6 0 0.560639 -0.041125 1.836727 + 14 1 0 -0.441764 -0.367340 1.548604 + 15 1 0 0.477859 0.786812 2.536288 + 16 6 0 1.368678 -1.217950 2.365045 + 17 1 0 0.783728 -1.862163 3.016986 + 18 1 0 2.238034 -0.850847 2.913677 + 19 6 0 1.815968 -1.871079 1.067593 + 20 1 0 2.585704 -2.630494 1.165362 + 21 6 0 -1.734683 -0.075482 -0.635350 + 22 6 0 -2.768141 0.593607 0.015746 + 23 6 0 -3.792326 -0.147889 0.586438 + 24 6 0 -3.789723 -1.535128 0.504937 + 25 6 0 -2.754996 -2.192432 -0.156219 + 26 6 0 -1.722183 -1.469734 -0.724630 + 27 1 0 -2.765328 1.673755 0.057618 + 28 1 0 -4.600905 0.362423 1.092677 + 29 1 0 -4.593995 -2.104810 0.950606 + 30 1 0 -2.753195 -3.271985 -0.224917 + 31 1 0 -0.907542 -1.960190 -1.244200 + 32 1 0 0.944038 -2.311889 0.572322 + 33 6 0 0.659450 4.034969 0.136243 + 34 1 0 0.945015 4.642022 0.998905 + 35 1 0 1.419217 4.147710 -0.636223 + 36 1 0 -0.281283 4.437394 -0.243292 + 37 1 0 2.307118 1.893783 -0.342851 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.539897 0.000000 + 3 O 2.336586 1.228744 0.000000 + 4 O 2.413624 1.266462 2.233341 0.000000 + 5 H 2.899590 2.457709 3.608366 1.477182 0.000000 + 6 H 1.092064 2.140986 2.520740 3.178896 3.816085 + 7 N 1.479652 2.566696 3.636385 2.823518 2.541704 + 8 C 2.469649 3.202759 4.255590 3.205854 2.791105 + 9 C 3.750058 4.432489 5.552681 4.168249 3.318773 + 10 H 4.116764 4.960376 6.122544 4.703641 3.669199 + 11 O 4.027308 4.090101 5.283541 3.281679 1.996019 + 12 N 3.522877 3.437881 4.632834 2.565627 1.095296 + 13 C 2.429719 3.713822 4.703500 3.998451 3.478494 + 14 H 3.038635 4.031267 5.090984 4.057991 3.266406 + 15 H 3.261194 4.599989 5.586939 4.852788 4.224174 + 16 C 2.373359 3.771273 4.442226 4.441393 4.353865 + 17 H 3.370338 4.650561 5.276097 5.256218 5.065170 + 18 H 2.673706 4.176766 4.701319 5.004832 5.058516 + 19 C 1.530116 2.555734 3.075092 3.381797 3.697850 + 20 H 2.186552 2.939829 3.017534 3.970161 4.565074 + 21 C 4.159988 4.264507 5.419130 3.529056 2.179886 + 22 C 5.215710 5.537468 6.721787 4.843704 3.429067 + 23 C 6.111257 6.501409 7.626383 5.892757 4.570421 + 24 C 6.143773 6.446770 7.452147 5.925497 4.806024 + 25 C 5.282712 5.396231 6.305704 4.910896 4.012523 + 26 C 4.202348 4.171876 5.160619 3.574833 2.634314 + 27 H 5.572409 5.941959 7.162203 5.218087 3.759834 + 28 H 7.016076 7.493101 8.638970 6.889059 5.523802 + 29 H 7.064569 7.407469 8.362951 6.938167 5.868194 + 30 H 5.692437 5.721852 6.471884 5.346062 4.688873 + 31 H 3.754500 3.436814 4.295753 2.881584 2.361299 + 32 H 2.146979 2.684859 3.305628 3.186722 3.335589 + 33 C 4.978776 5.483247 6.525354 5.125649 4.343121 + 34 H 5.529319 6.226382 7.217611 6.023423 5.304673 + 35 H 4.973190 5.254007 6.187682 4.890113 4.349534 + 36 H 5.736847 6.122294 7.220247 5.571750 4.586513 + 37 H 2.629690 3.016139 3.899629 3.072928 3.052412 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.094784 0.000000 + 8 C 2.734215 1.325936 0.000000 + 9 C 4.083695 2.380062 1.382664 0.000000 + 10 H 4.564384 2.639440 2.123454 1.083538 0.000000 + 11 O 4.739129 2.943165 2.464829 2.055199 2.354175 + 12 N 4.435252 2.713888 2.808314 2.870166 2.994410 + 13 C 3.009786 1.483597 2.462564 2.960255 2.643681 + 14 H 3.843396 2.125774 3.051242 3.283261 2.762442 + 15 H 3.602700 2.116127 2.592094 2.717677 2.216924 + 16 C 2.743710 2.355698 3.540362 4.339195 4.131665 + 17 H 3.788890 3.316237 4.497516 5.129863 4.734502 + 18 H 2.592674 2.744155 3.700626 4.557172 4.453416 + 19 C 2.151370 2.348316 3.629449 4.705307 4.750601 + 20 H 2.434842 3.310290 4.516365 5.681275 5.783465 + 21 C 5.170215 3.347856 3.764509 3.671251 3.373263 + 22 C 6.150934 4.146987 4.380015 3.861570 3.252026 + 23 C 7.075681 5.146654 5.571408 5.090850 4.335485 + 24 C 7.165644 5.466336 6.157667 5.955203 5.272440 + 25 C 6.348237 4.892463 5.736852 5.832911 5.349330 + 26 C 5.287526 3.820548 4.588392 4.802853 4.521721 + 27 H 6.403123 4.329023 4.242562 3.415437 2.791287 + 28 H 7.930687 5.944575 6.257645 5.591078 4.731573 + 29 H 8.071059 6.430266 7.166953 6.944182 6.195063 + 30 H 6.744470 5.546788 6.515333 6.755861 6.310031 + 31 H 4.840143 3.747173 4.600999 5.092871 5.010533 + 32 H 3.038305 2.725102 4.016140 4.942633 4.891061 + 33 C 5.144584 3.743989 2.514465 1.486581 2.206316 + 34 H 5.543481 4.288715 3.105198 2.138034 2.606996 + 35 H 5.036265 3.973851 2.660151 2.138638 3.093043 + 36 H 6.039552 4.447772 3.328450 2.124838 2.523901 + 37 H 2.633402 2.050008 1.084975 2.137907 3.084939 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.247551 0.000000 + 13 C 3.652310 3.333889 0.000000 + 14 H 3.441333 2.922877 1.092814 0.000000 + 15 H 3.908776 3.905353 1.087068 1.775751 0.000000 + 16 C 5.000440 4.488987 1.522158 2.160512 2.200444 + 17 H 5.690012 5.095524 2.181503 2.427441 2.709556 + 18 H 5.574333 5.237436 2.151540 3.046066 2.433632 + 19 C 4.910719 4.174802 2.348649 2.754988 3.318432 + 20 H 5.918333 5.161046 3.355064 3.799251 4.242692 + 21 C 2.300770 1.395074 3.373552 2.554697 3.962093 + 22 C 2.767354 2.432018 3.847029 2.947050 4.114240 + 23 C 4.149910 3.684061 4.530223 3.492877 4.786445 + 24 C 4.941126 4.160746 4.788670 3.696188 5.265933 + 25 C 4.693654 3.653871 4.426442 3.404178 5.155273 + 26 C 3.537423 2.386497 3.716551 2.832373 4.534950 + 27 H 2.487230 2.669765 4.143440 3.433374 4.177168 + 28 H 4.823226 4.564587 5.230487 4.247220 5.296976 + 29 H 6.004253 5.242336 5.622656 4.540642 6.049758 + 30 H 5.639096 4.520068 5.066589 4.114007 5.876886 + 31 H 3.832110 2.587066 3.915415 3.248673 4.874161 + 32 H 4.725352 3.776419 2.627182 2.579699 3.698166 + 33 C 2.779434 3.900455 4.417687 4.752659 4.042737 + 34 H 3.789626 4.859229 4.773003 5.226761 4.176652 + 35 H 3.062738 4.137355 4.939532 5.349990 4.716632 + 36 H 2.730678 3.957882 5.009236 5.130509 4.650711 + 37 H 2.960162 3.341384 3.397738 4.030711 3.586226 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087292 0.000000 + 18 H 1.091577 1.774384 0.000000 + 19 C 1.519878 2.205841 2.151055 0.000000 + 20 H 2.217132 2.695545 2.518853 1.085709 0.000000 + 21 C 4.465250 4.782696 5.383239 4.327968 5.332579 + 22 C 5.090600 5.258708 5.962066 5.309907 6.354534 + 23 C 5.562772 5.457707 6.501955 5.886752 6.868606 + 24 C 5.492696 5.228173 6.527183 5.643866 6.502466 + 25 C 4.930626 4.764543 6.012857 4.742857 5.519199 + 26 C 4.377546 4.520318 5.413281 3.986434 4.845341 + 27 H 5.547629 5.818623 6.290017 5.879980 6.956091 + 28 H 6.304952 6.135635 7.180469 6.794513 7.785254 + 29 H 6.191982 5.766169 7.218219 6.415290 7.202121 + 30 H 5.283635 5.000735 6.373777 4.950794 5.554118 + 31 H 4.331137 4.585597 5.330405 3.573490 4.296285 + 32 H 2.142633 2.490850 3.048116 1.095385 1.774338 + 33 C 5.750107 6.564320 5.837574 6.089857 7.014125 + 34 H 6.032006 6.811981 5.959015 6.571435 7.457148 + 35 H 6.148208 7.061752 6.185290 6.267872 7.109884 + 36 H 6.442726 7.172732 6.654239 6.775966 7.756222 + 37 H 4.230397 5.264632 4.259430 4.050280 4.777176 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.392710 0.000000 + 23 C 2.394139 1.387249 0.000000 + 24 C 2.766589 2.411317 1.389633 0.000000 + 25 C 2.398350 2.791371 2.409926 1.392780 0.000000 + 26 C 1.397163 2.428900 2.784181 2.406415 1.382782 + 27 H 2.145289 1.080963 2.157027 3.398001 3.872110 + 28 H 3.375361 2.138282 1.081894 2.145728 3.390339 + 29 H 3.848259 3.389566 2.145887 1.081671 2.148175 + 30 H 3.379860 3.873105 3.390879 2.150291 1.081738 + 31 H 2.146388 3.401642 3.867511 3.398106 2.156554 + 32 H 3.692633 4.746783 5.207325 4.797541 3.771988 + 33 C 4.819029 4.858587 6.125136 7.138421 7.108059 + 34 H 5.666253 5.580662 6.749502 7.798650 7.857108 + 35 H 5.270905 5.530884 6.863472 7.792942 7.606041 + 36 H 4.757324 4.585440 5.834441 6.967067 7.076824 + 37 H 4.505521 5.251409 6.498863 7.046109 6.508224 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.403173 0.000000 + 28 H 3.866062 2.481992 0.000000 + 29 H 3.384825 4.291737 2.471329 0.000000 + 30 H 2.135604 4.953818 4.284740 2.476428 0.000000 + 31 H 1.083578 4.283883 4.949388 4.292788 2.483179 + 32 H 3.082215 5.468974 6.178115 5.554799 3.902167 + 33 C 6.059293 4.160602 6.486424 8.121500 8.072680 + 34 H 6.887531 4.843890 7.005783 8.729416 8.820771 + 35 H 6.436760 4.910426 7.318426 8.818773 8.522327 + 36 H 6.099348 3.728100 6.086817 7.926242 8.096000 + 37 H 5.262535 5.092985 7.219874 8.080046 7.232277 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.617593 0.000000 + 33 C 6.348466 6.368184 0.000000 + 34 H 7.214755 6.966983 1.092816 0.000000 + 35 H 6.564288 6.588838 1.089340 1.772811 0.000000 + 36 H 6.505620 6.907928 1.091316 1.757479 1.769185 + 37 H 5.098978 4.514777 2.743906 3.347902 2.440209 + 36 37 + 36 H 0.000000 + 37 H 3.630384 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.166257 -0.882178 0.376537 + 2 6 0 2.322950 -1.205259 -1.120911 + 3 8 0 3.251225 -1.965100 -1.386914 + 4 8 0 1.503324 -0.687984 -1.936122 + 5 1 0 0.272323 0.059258 -1.606980 + 6 1 0 3.161007 -0.674188 0.776309 + 7 7 0 1.285991 0.257864 0.715367 + 8 6 0 1.565948 1.513339 0.393632 + 9 6 0 0.664094 2.549404 0.551710 + 10 1 0 -0.197741 2.388897 1.188525 + 11 8 0 -0.353955 1.887135 -1.106246 + 12 7 0 -0.560713 0.663236 -1.231566 + 13 6 0 0.416210 -0.091860 1.865250 + 14 1 0 -0.593745 -0.324968 1.518992 + 15 1 0 0.370109 0.742616 2.560406 + 16 6 0 1.079996 -1.336528 2.437224 + 17 1 0 0.401248 -1.921603 3.053011 + 18 1 0 1.946426 -1.049496 3.035932 + 19 6 0 1.539159 -2.032744 1.166602 + 20 1 0 2.228377 -2.859751 1.307319 + 21 6 0 -1.725727 0.077610 -0.735565 + 22 6 0 -2.728728 0.841679 -0.144103 + 23 6 0 -3.848395 0.200080 0.364971 + 24 6 0 -3.969468 -1.181729 0.281147 + 25 6 0 -2.963532 -1.934216 -0.320262 + 26 6 0 -1.837160 -1.312124 -0.826595 + 27 1 0 -2.628399 1.917076 -0.100106 + 28 1 0 -4.634182 0.784750 0.824533 + 29 1 0 -4.847410 -1.673026 0.678457 + 30 1 0 -3.057668 -3.009541 -0.390772 + 31 1 0 -1.042739 -1.877631 -1.299077 + 32 1 0 0.660265 -2.392743 0.620878 + 33 6 0 0.989887 3.951674 0.181006 + 34 1 0 1.280069 4.532715 1.059889 + 35 1 0 1.800194 3.990969 -0.545988 + 36 1 0 0.113943 4.438057 -0.251570 + 37 1 0 2.457272 1.665618 -0.205971 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4733643 0.3310181 0.2661192 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1525.3683414586 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1525.3656189062 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1525.3582459186 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45831 LenP2D= 93492. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.51D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.995475 0.053764 -0.015532 0.076791 Ang= 10.90 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20798067. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 102. + Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2360 448. + Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 454. + Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2411 2156. + Error on total polarization charges = 0.04360 + SCF Done: E(RM062X) = -879.401435562 A.U. after 14 cycles + NFock= 14 Conv=0.49D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.63 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45831 LenP2D= 93492. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001815666 0.002412335 0.003034355 + 2 6 -0.001279399 0.004249944 -0.001808064 + 3 8 -0.000506777 -0.001397257 -0.000044771 + 4 8 0.000217211 -0.001448451 -0.001198394 + 5 1 -0.000819203 -0.000899307 0.003214575 + 6 1 0.000472629 0.000435856 -0.001526223 + 7 7 0.000031034 -0.001414451 0.009131518 + 8 6 -0.000874624 -0.004104657 -0.005556711 + 9 6 -0.003431444 -0.004561575 0.003526214 + 10 1 0.001216380 0.000673690 0.001462138 + 11 8 0.001367156 0.010305501 -0.005287753 + 12 7 0.004854205 -0.001994386 0.001709425 + 13 6 -0.002708829 0.000809697 -0.001856860 + 14 1 -0.000287084 0.000603511 0.000164791 + 15 1 -0.000035048 0.000578093 -0.000622026 + 16 6 0.000571075 0.001049550 -0.000567128 + 17 1 -0.000692283 -0.000322471 -0.000819794 + 18 1 -0.000425095 -0.000626925 0.000968829 + 19 6 -0.002412640 -0.000899197 -0.003559969 + 20 1 0.000984668 0.001032092 0.000422350 + 21 6 0.001254345 -0.001705900 0.003103896 + 22 6 -0.000023190 0.000064820 0.000706640 + 23 6 0.000204396 0.000083307 -0.000383172 + 24 6 0.000098359 -0.000105040 -0.000050937 + 25 6 -0.000175080 0.000034454 0.000128668 + 26 6 -0.000119906 0.000805127 -0.000847618 + 27 1 0.000198189 0.000022563 0.000181909 + 28 1 0.000048953 -0.000043499 -0.000000004 + 29 1 0.000049052 0.000063231 -0.000027410 + 30 1 -0.000082882 0.000051459 0.000018320 + 31 1 -0.000082445 -0.000096550 0.000316294 + 32 1 0.001623893 -0.001482199 0.000069447 + 33 6 -0.000922163 -0.000898980 -0.002568988 + 34 1 -0.000140738 -0.000493773 -0.000089425 + 35 1 0.000382761 0.000023339 0.000232679 + 36 1 -0.000181298 -0.000260961 -0.000269052 + 37 1 -0.000189846 -0.000542989 -0.001307748 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010305501 RMS 0.002083905 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.029141859 RMS 0.004558400 + Search for a saddle point. + Step number 18 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 17 18 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.26091 -0.00207 0.00145 0.00536 0.01071 + Eigenvalues --- 0.01226 0.01679 0.01703 0.01784 0.01844 + Eigenvalues --- 0.01899 0.01928 0.02139 0.02213 0.02338 + Eigenvalues --- 0.02377 0.02422 0.02623 0.02745 0.02880 + Eigenvalues --- 0.02913 0.03268 0.03625 0.03851 0.04013 + Eigenvalues --- 0.04219 0.04352 0.04561 0.04979 0.05097 + Eigenvalues --- 0.05396 0.05547 0.05641 0.05729 0.05851 + Eigenvalues --- 0.06156 0.06858 0.07155 0.07481 0.08815 + Eigenvalues --- 0.09440 0.09707 0.10465 0.10669 0.10919 + Eigenvalues --- 0.11307 0.11932 0.12062 0.12332 0.12897 + Eigenvalues --- 0.13694 0.14433 0.14727 0.15467 0.16085 + Eigenvalues --- 0.17379 0.18125 0.18534 0.18912 0.19348 + Eigenvalues --- 0.20211 0.21151 0.21675 0.21977 0.22631 + Eigenvalues --- 0.24371 0.24478 0.27126 0.27613 0.27746 + Eigenvalues --- 0.29000 0.30081 0.30457 0.31835 0.32711 + Eigenvalues --- 0.32833 0.32856 0.33161 0.33188 0.33490 + Eigenvalues --- 0.33647 0.33827 0.34130 0.34282 0.34420 + Eigenvalues --- 0.35423 0.35529 0.35570 0.35711 0.35725 + Eigenvalues --- 0.35758 0.36622 0.37964 0.41079 0.42672 + Eigenvalues --- 0.45101 0.45760 0.47208 0.50673 0.52017 + Eigenvalues --- 0.54343 0.62995 0.79065 1.21830 2.78192 + Eigenvectors required to have negative eigenvalues: + R7 R15 R11 R9 D24 + 1 -0.40847 -0.40378 -0.25623 0.22877 0.22505 + D26 R8 D39 A10 A2 + 1 0.19808 0.19121 0.16724 0.16142 0.13876 + RFO step: Lambda0=1.726691095D-03 Lambda=-5.73613950D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.12339817 RMS(Int)= 0.00943415 + Iteration 2 RMS(Cart)= 0.01293418 RMS(Int)= 0.00026846 + Iteration 3 RMS(Cart)= 0.00020842 RMS(Int)= 0.00020633 + Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00020633 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.90998 -0.00114 0.00000 0.00865 0.00865 2.91863 + R2 2.06370 0.00007 0.00000 -0.00255 -0.00255 2.06115 + R3 2.79614 -0.00168 0.00000 -0.00330 -0.00317 2.79297 + R4 2.89150 -0.00045 0.00000 0.00366 0.00367 2.89517 + R5 2.32199 0.00037 0.00000 0.00009 0.00009 2.32208 + R6 2.39327 -0.00444 0.00000 0.00236 0.00236 2.39563 + R7 2.79147 -0.00242 0.00000 -0.05366 -0.05367 2.73781 + R8 2.06981 -0.00242 0.00000 0.01127 0.01128 2.08109 + R9 2.50566 -0.00906 0.00000 0.01199 0.01199 2.51765 + R10 2.80359 -0.00165 0.00000 -0.01372 -0.01363 2.78996 + R11 2.61286 -0.00121 0.00000 -0.02127 -0.02127 2.59158 + R12 2.05031 0.00052 0.00000 0.00076 0.00076 2.05107 + R13 2.04759 -0.00013 0.00000 -0.00049 -0.00049 2.04710 + R14 2.80923 -0.00096 0.00000 0.00194 0.00194 2.81117 + R15 2.35753 0.00983 0.00000 -0.01192 -0.01192 2.34561 + R16 2.63631 0.00065 0.00000 0.00369 0.00369 2.64000 + R17 2.06512 0.00004 0.00000 -0.00327 -0.00327 2.06185 + R18 2.05426 0.00005 0.00000 0.00051 0.00051 2.05477 + R19 2.87646 -0.00031 0.00000 0.00555 0.00551 2.88197 + R20 2.05468 0.00007 0.00000 0.00084 0.00084 2.05553 + R21 2.06278 -0.00006 0.00000 -0.00079 -0.00079 2.06199 + R22 2.87215 0.00090 0.00000 0.01059 0.01041 2.88256 + R23 2.05169 0.00001 0.00000 0.00047 0.00047 2.05216 + R24 2.06998 -0.00073 0.00000 -0.00370 -0.00370 2.06628 + R25 2.63184 0.00007 0.00000 0.00054 0.00054 2.63238 + R26 2.64026 -0.00057 0.00000 -0.00362 -0.00361 2.63664 + R27 2.62152 -0.00038 0.00000 -0.00283 -0.00283 2.61869 + R28 2.04272 0.00002 0.00000 -0.00006 -0.00006 2.04266 + R29 2.62603 -0.00012 0.00000 0.00167 0.00166 2.62769 + R30 2.04448 -0.00006 0.00000 -0.00043 -0.00043 2.04406 + R31 2.63197 -0.00027 0.00000 -0.00215 -0.00216 2.62981 + R32 2.04406 -0.00008 0.00000 -0.00012 -0.00012 2.04394 + R33 2.61308 0.00013 0.00000 0.00120 0.00120 2.61428 + R34 2.04419 -0.00005 0.00000 -0.00041 -0.00041 2.04378 + R35 2.04766 -0.00017 0.00000 -0.00014 -0.00014 2.04753 + R36 2.06512 -0.00039 0.00000 0.00180 0.00180 2.06693 + R37 2.05855 0.00010 0.00000 0.00105 0.00105 2.05960 + R38 2.06229 0.00016 0.00000 -0.00361 -0.00361 2.05868 + A1 1.87890 0.00072 0.00000 0.01370 0.01407 1.89297 + A2 2.03182 -0.00460 0.00000 0.00153 0.00103 2.03285 + A3 1.96714 0.00143 0.00000 -0.05189 -0.05178 1.91536 + A4 1.88739 0.00565 0.00000 0.00279 0.00263 1.89002 + A5 1.90446 -0.00094 0.00000 0.03207 0.03229 1.93676 + A6 1.78985 -0.00205 0.00000 0.00527 0.00455 1.79439 + A7 2.00108 0.00611 0.00000 -0.00627 -0.00648 1.99460 + A8 2.06508 -0.01219 0.00000 0.01330 0.01308 2.07816 + A9 2.21698 0.00606 0.00000 -0.00736 -0.00757 2.20942 + A10 2.21744 -0.01444 0.00000 -0.04785 -0.04786 2.16958 + A11 2.15120 0.00173 0.00000 -0.05844 -0.05811 2.09309 + A12 1.92265 0.00161 0.00000 0.01596 0.01561 1.93826 + A13 2.13536 -0.00174 0.00000 0.02890 0.02842 2.16379 + A14 2.14605 -0.01066 0.00000 0.01315 0.01314 2.15919 + A15 2.02689 0.00417 0.00000 -0.01452 -0.01453 2.01236 + A16 2.08731 0.00571 0.00000 0.00293 0.00293 2.09024 + A17 2.06575 0.00015 0.00000 0.01771 0.01706 2.08281 + A18 2.13574 -0.00052 0.00000 -0.00110 -0.00178 2.13396 + A19 2.04947 0.00055 0.00000 -0.00028 -0.00101 2.04846 + A20 2.03684 -0.00367 0.00000 0.00408 0.00343 2.04027 + A21 2.12412 0.00075 0.00000 0.00017 -0.00046 2.12365 + A22 2.11123 0.00329 0.00000 0.00488 0.00429 2.11552 + A23 1.92465 0.00004 0.00000 0.00506 0.00501 1.92966 + A24 1.91723 -0.00055 0.00000 -0.00143 -0.00122 1.91601 + A25 1.80117 -0.00010 0.00000 -0.00254 -0.00280 1.79836 + A26 1.90410 -0.00028 0.00000 -0.00559 -0.00562 1.89848 + A27 1.92587 -0.00130 0.00000 -0.00249 -0.00223 1.92364 + A28 1.98876 0.00216 0.00000 0.00744 0.00732 1.99608 + A29 1.96123 -0.00021 0.00000 -0.00280 -0.00262 1.95861 + A30 1.91476 0.00148 0.00000 0.00151 0.00142 1.91618 + A31 1.76417 -0.00191 0.00000 0.00995 0.00973 1.77390 + A32 1.90325 -0.00041 0.00000 -0.00109 -0.00112 1.90213 + A33 1.99937 0.00006 0.00000 -0.01156 -0.01137 1.98799 + A34 1.91685 0.00105 0.00000 0.00507 0.00496 1.92181 + A35 1.78343 0.00062 0.00000 0.01185 0.01126 1.79469 + A36 1.96008 -0.00159 0.00000 -0.01322 -0.01293 1.94715 + A37 1.89518 0.00113 0.00000 0.01369 0.01356 1.90873 + A38 2.01789 0.00075 0.00000 -0.00856 -0.00845 2.00944 + A39 1.90144 -0.00072 0.00000 0.00956 0.00954 1.91098 + A40 1.90030 -0.00010 0.00000 -0.01018 -0.01019 1.89012 + A41 2.12012 -0.00054 0.00000 -0.00006 -0.00011 2.12000 + A42 2.04991 0.00041 0.00000 -0.00462 -0.00468 2.04523 + A43 2.11289 0.00013 0.00000 0.00505 0.00503 2.11792 + A44 2.07530 -0.00007 0.00000 -0.00313 -0.00312 2.07219 + A45 2.09006 -0.00004 0.00000 0.00079 0.00078 2.09084 + A46 2.11775 0.00011 0.00000 0.00238 0.00237 2.12012 + A47 2.10375 0.00004 0.00000 -0.00095 -0.00095 2.10280 + A48 2.08535 0.00000 0.00000 0.00236 0.00236 2.08772 + A49 2.09406 -0.00005 0.00000 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0.14033 0.14037 0.91719 + D2 -2.37376 0.00612 0.00000 0.10417 0.10419 -2.26958 + D3 2.89785 0.01312 0.00000 0.15567 0.15565 3.05350 + D4 -0.25274 0.01094 0.00000 0.11951 0.11947 -0.13327 + D5 -1.32423 0.00811 0.00000 0.12305 0.12306 -1.20117 + D6 1.80836 0.00592 0.00000 0.08689 0.08688 1.89525 + D7 -1.15467 0.00297 0.00000 -0.13715 -0.13684 -1.29151 + D8 2.38365 -0.00067 0.00000 -0.11170 -0.11217 2.27147 + D9 0.96186 0.00517 0.00000 -0.11598 -0.11552 0.84634 + D10 -1.78301 0.00153 0.00000 -0.09053 -0.09085 -1.87386 + D11 2.97273 0.00542 0.00000 -0.07630 -0.07572 2.89701 + D12 0.22786 0.00178 0.00000 -0.05085 -0.05106 0.17681 + D13 -2.83019 0.00384 0.00000 0.08285 0.08250 -2.74769 + D14 1.27977 0.00340 0.00000 0.09275 0.09253 1.37230 + D15 -0.82265 0.00377 0.00000 0.10462 0.10440 -0.71824 + D16 1.36668 0.00267 0.00000 0.07689 0.07698 1.44366 + D17 -0.80654 0.00222 0.00000 0.08679 0.08700 -0.71954 + D18 -2.90896 0.00259 0.00000 0.09867 0.09888 -2.81008 + D19 -0.63177 -0.00237 0.00000 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0.00000 -0.00024 -0.00024 3.13748 + D91 0.00446 -0.00007 0.00000 -0.00755 -0.00754 -0.00309 + Item Value Threshold Converged? + Maximum Force 0.029142 0.000450 NO + RMS Force 0.004558 0.000300 NO + Maximum Displacement 0.550641 0.001800 NO + RMS Displacement 0.128737 0.001200 NO + Predicted change in Energy=-3.332050D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.343004 -0.610511 0.241124 + 2 6 0 2.402740 -0.983324 -1.256489 + 3 8 0 3.351516 -1.702478 -1.560749 + 4 8 0 1.480408 -0.582436 -2.028293 + 5 1 0 0.238716 0.012063 -1.576909 + 6 1 0 3.309046 -0.196549 0.532760 + 7 7 0 1.289044 0.345536 0.640572 + 8 6 0 1.412636 1.636595 0.335829 + 9 6 0 0.443744 2.574102 0.586993 + 10 1 0 -0.369305 2.329928 1.259916 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1.880795 -0.321411 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.544475 0.000000 + 3 O 2.335858 1.228793 0.000000 + 4 O 2.427986 1.267711 2.230278 0.000000 + 5 H 2.849714 2.403428 3.553792 1.448784 0.000000 + 6 H 1.090713 2.154488 2.579226 3.170461 3.731106 + 7 N 1.477977 2.570025 3.646089 2.832065 2.476210 + 8 C 2.433935 3.221763 4.301821 3.243110 2.770516 + 9 C 3.724053 4.459974 5.599738 4.228253 3.359844 + 10 H 4.128044 4.999417 6.169356 4.766091 3.713458 + 11 O 4.050049 4.065340 5.260269 3.238659 1.997580 + 12 N 3.515243 3.412224 4.602770 2.544963 1.101264 + 13 C 2.435554 3.679560 4.653387 3.967677 3.393229 + 14 H 3.033984 3.955759 4.977305 3.991284 3.181575 + 15 H 3.273665 4.586723 5.577716 4.827925 4.124007 + 16 C 2.389922 3.747277 4.381871 4.431690 4.296345 + 17 H 3.375905 4.591499 5.159946 5.213296 4.993350 + 18 H 2.722874 4.216917 4.736238 5.042254 5.015085 + 19 C 1.532056 2.516175 2.959383 3.390732 3.689914 + 20 H 2.179328 2.927596 2.918515 4.008052 4.579663 + 21 C 4.205606 4.283512 5.423684 3.541722 2.186380 + 22 C 5.281391 5.563217 6.736814 4.851491 3.436261 + 23 C 6.207271 6.550142 7.661609 5.913861 4.574339 + 24 C 6.254726 6.512933 7.500127 5.961117 4.805360 + 25 C 5.385038 5.466030 6.352460 4.957486 4.011962 + 26 C 4.269462 4.217589 5.182678 3.612012 2.632492 + 27 H 5.616742 5.947407 7.162499 5.208268 3.767165 + 28 H 7.116082 7.541959 8.676812 6.907350 5.529794 + 29 H 7.189204 7.484369 8.422432 6.979033 5.867311 + 30 H 5.803010 5.805827 6.531536 5.404819 4.687874 + 31 H 3.791544 3.473806 4.304583 2.926953 2.354949 + 32 H 2.157214 2.599511 3.081997 3.189692 3.396015 + 33 C 4.930045 5.491791 6.568485 5.162791 4.371089 + 34 H 5.384375 6.127506 7.133071 5.975557 5.293598 + 35 H 4.936474 5.240491 6.238163 4.851283 4.260403 + 36 H 5.754545 6.241339 7.372395 5.747961 4.760743 + 37 H 2.556056 3.017226 3.950784 3.091875 3.013007 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.094251 0.000000 + 8 C 2.644914 1.332283 0.000000 + 9 C 3.986151 2.384095 1.371406 0.000000 + 10 H 4.521295 2.659234 2.123668 1.083280 0.000000 + 11 O 4.692469 3.006282 2.514377 2.204739 2.551401 + 12 N 4.376160 2.675174 2.770225 2.890320 3.037074 + 13 C 3.057483 1.476384 2.480552 2.991493 2.700069 + 14 H 3.873027 2.121717 3.098133 3.390332 2.917686 + 15 H 3.664172 2.109146 2.606687 2.709954 2.198257 + 16 C 2.824457 2.349791 3.528421 4.333258 4.159753 + 17 H 3.867973 3.305962 4.495591 5.148589 4.793017 + 18 H 2.725044 2.752590 3.679211 4.502941 4.416064 + 19 C 2.175499 2.352826 3.615831 4.720193 4.814665 + 20 H 2.428861 3.297803 4.463552 5.651216 5.809906 + 21 C 5.177349 3.304801 3.702271 3.627086 3.338982 + 22 C 6.171071 4.133761 4.313837 3.793875 3.205144 + 23 C 7.141596 5.134266 5.502152 5.001685 4.251155 + 24 C 7.266382 5.437894 6.088556 5.863496 5.170806 + 25 C 6.449764 4.844943 5.674197 5.757981 5.258082 + 26 C 5.342030 3.757796 4.527532 4.748660 4.457543 + 27 H 6.387136 4.329471 4.178706 3.358484 2.783382 + 28 H 7.997707 5.944856 6.189956 5.497691 4.648974 + 29 H 8.194547 6.406010 7.097879 6.844471 6.082285 + 30 H 6.871738 5.493917 6.457139 6.681706 6.212438 + 31 H 4.878435 3.659448 4.545401 5.053605 4.955501 + 32 H 3.051074 2.781838 4.080979 5.070902 5.076345 + 33 C 5.009624 3.746319 2.504401 1.487609 2.206380 + 34 H 5.279426 4.249142 3.023610 2.140882 2.701402 + 35 H 4.950582 3.985938 2.683189 2.135843 3.071979 + 36 H 5.959147 4.476711 3.354579 2.127777 2.454547 + 37 H 2.487037 2.046693 1.085379 2.129923 3.084937 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.241244 0.000000 + 13 C 3.775483 3.306549 0.000000 + 14 H 3.620390 2.932227 1.091082 0.000000 + 15 H 4.004103 3.828356 1.087336 1.770997 0.000000 + 16 C 5.118897 4.503968 1.525074 2.160169 2.208274 + 17 H 5.829456 5.115611 2.182589 2.418175 2.723635 + 18 H 5.668695 5.236052 2.154825 3.043166 2.438186 + 19 C 5.028916 4.250453 2.364555 2.777180 3.333519 + 20 H 6.017249 5.249256 3.360781 3.825255 4.241548 + 21 C 2.299886 1.397026 3.323153 2.537331 3.818235 + 22 C 2.770295 2.433896 3.875288 3.067555 4.021185 + 23 C 4.151970 3.683324 4.545302 3.580602 4.661990 + 24 C 4.939466 4.157011 4.739507 3.660721 5.080199 + 25 C 4.691188 3.651806 4.312491 3.247204 4.931618 + 26 C 3.531610 2.383137 3.586641 2.655249 4.323425 + 27 H 2.491461 2.671582 4.223066 3.630265 4.154102 + 28 H 4.829670 4.566066 5.282011 4.388810 5.209177 + 29 H 6.003071 5.238556 5.576436 4.504244 5.862104 + 30 H 5.636337 4.518484 4.920945 3.899295 5.631007 + 31 H 3.823115 2.582759 3.730571 2.989196 4.643962 + 32 H 4.944929 3.960147 2.687636 2.656167 3.755996 + 33 C 2.836817 3.887382 4.461209 4.864745 4.074697 + 34 H 3.888896 4.865543 4.845339 5.403069 4.283332 + 35 H 2.884163 3.967528 4.985584 5.403868 4.787531 + 36 H 2.923298 4.070796 5.023819 5.235970 4.587380 + 37 H 2.930924 3.274635 3.405972 4.050728 3.616527 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087738 0.000000 + 18 H 1.091159 1.773698 0.000000 + 19 C 1.525386 2.203316 2.159184 0.000000 + 20 H 2.216571 2.705588 2.501457 1.085958 0.000000 + 21 C 4.510835 4.838408 5.394861 4.485251 5.527798 + 22 C 5.210962 5.422979 6.019137 5.519792 6.593727 + 23 C 5.705550 5.653750 6.575372 6.142515 7.179482 + 24 C 5.599708 5.363903 6.581911 5.905364 6.853339 + 25 C 4.969720 4.791031 6.028572 4.965580 5.848037 + 26 C 4.375325 4.497020 5.401472 4.149312 5.090304 + 27 H 5.684322 6.012961 6.356431 6.070185 7.154286 + 28 H 6.478051 6.380754 7.273960 7.064039 8.105670 + 29 H 6.311492 5.919296 7.283982 6.695003 7.587526 + 30 H 5.290661 4.969360 6.375088 5.162772 5.904638 + 31 H 4.247866 4.452733 5.271211 3.654674 4.479566 + 32 H 2.153001 2.471992 3.054321 1.093428 1.766466 + 33 C 5.748261 6.592796 5.791116 6.085105 6.953172 + 34 H 6.010662 6.854934 5.862598 6.496805 7.291747 + 35 H 6.177231 7.103382 6.226163 6.262699 7.063824 + 36 H 6.427400 7.176249 6.568985 6.824003 7.759267 + 37 H 4.203223 5.242805 4.244014 3.992427 4.673257 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.392997 0.000000 + 23 C 2.390897 1.385753 0.000000 + 24 C 2.760754 2.410128 1.390514 0.000000 + 25 C 2.395842 2.793531 2.411866 1.391637 0.000000 + 26 C 1.395252 2.430929 2.785031 2.404521 1.383419 + 27 H 2.145994 1.080930 2.157049 3.398026 3.874215 + 28 H 3.373588 2.138193 1.081669 2.145483 3.390750 + 29 H 3.842358 3.387536 2.145393 1.081606 2.146432 + 30 H 3.378176 3.875042 3.392138 2.149054 1.081521 + 31 H 2.145947 3.403627 3.868280 3.396358 2.156983 + 32 H 3.985324 5.105587 5.610873 5.192016 4.112531 + 33 C 4.745531 4.740138 5.986166 7.010850 7.012011 + 34 H 5.660778 5.594988 6.756792 7.786746 7.831960 + 35 H 5.058642 5.261063 6.590437 7.549284 7.405697 + 36 H 4.751852 4.474234 5.667457 6.829836 7.011424 + 37 H 4.432708 5.165160 6.417341 6.977048 6.454073 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.404288 0.000000 + 28 H 3.866680 2.484778 0.000000 + 29 H 3.383021 4.291106 2.468847 0.000000 + 30 H 2.137302 4.955710 4.283839 2.474083 0.000000 + 31 H 1.083506 4.284706 4.949949 4.291222 2.485542 + 32 H 3.364624 5.807940 6.595647 5.955254 4.195973 + 33 C 5.989422 4.032420 6.331600 7.983246 7.983284 + 34 H 6.860198 4.881699 7.027622 8.716597 8.786538 + 35 H 6.257653 4.607746 7.026522 8.569821 8.342262 + 36 H 6.096533 3.588980 5.867570 7.760051 8.041063 + 37 H 5.207195 4.994235 7.134574 8.013094 7.190150 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.764537 0.000000 + 33 C 6.305737 6.475312 0.000000 + 34 H 7.172756 7.025787 1.093770 0.000000 + 35 H 6.429762 6.645915 1.089895 1.769263 0.000000 + 36 H 6.558167 7.094092 1.089407 1.757494 1.771718 + 37 H 5.056455 4.517209 2.730243 3.197703 2.484464 + 36 37 + 36 H 0.000000 + 37 H 3.691656 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.293273 -0.650257 0.345677 + 2 6 0 2.418477 -1.002981 -1.152759 + 3 8 0 3.371783 -1.729742 -1.422870 + 4 8 0 1.538073 -0.579837 -1.960799 + 5 1 0 0.283829 0.023940 -1.559177 + 6 1 0 3.249503 -0.252584 0.687925 + 7 7 0 1.233286 0.313360 0.709388 + 8 6 0 1.386388 1.606862 0.429410 + 9 6 0 0.418078 2.552928 0.648707 + 10 1 0 -0.428388 2.309706 1.279448 + 11 8 0 -0.492001 1.834389 -1.226480 + 12 7 0 -0.594351 0.597376 -1.223391 + 13 6 0 0.411605 -0.197849 1.824385 + 14 1 0 -0.531381 -0.601051 1.452009 + 15 1 0 0.196482 0.607649 2.522378 + 16 6 0 1.272220 -1.317069 2.401046 + 17 1 0 0.686452 -2.033420 2.972789 + 18 1 0 2.044193 -0.894488 3.046113 + 19 6 0 1.903265 -1.900421 1.140774 + 20 1 0 2.758107 -2.548307 1.310458 + 21 6 0 -1.730478 -0.033732 -0.710944 + 22 6 0 -2.787200 0.696554 -0.171998 + 23 6 0 -3.878613 0.011544 0.337794 + 24 6 0 -3.918827 -1.377927 0.301987 + 25 6 0 -2.860311 -2.094998 -0.247563 + 26 6 0 -1.758515 -1.428079 -0.752650 + 27 1 0 -2.746092 1.776689 -0.166705 + 28 1 0 -4.706044 0.564175 0.762016 + 29 1 0 -4.777147 -1.902843 0.699002 + 30 1 0 -2.894055 -3.175553 -0.278372 + 31 1 0 -0.919510 -1.964460 -1.179675 + 32 1 0 1.150444 -2.464383 0.583286 + 33 6 0 0.602431 3.980182 0.271959 + 34 1 0 1.077706 4.543434 1.080163 + 35 1 0 1.223892 4.071515 -0.618723 + 36 1 0 -0.361710 4.448104 0.076281 + 37 1 0 2.247576 1.849698 -0.184945 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4788149 0.3257103 0.2648624 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1523.5275758105 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1523.5248648195 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1523.5174013304 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45801 LenP2D= 93400. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.41D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999271 -0.005115 -0.004264 -0.037581 Ang= -4.37 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20972208. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 734. + Iteration 1 A*A^-1 deviation from orthogonality is 5.21D-15 for 2445 1271. + Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 764. + Iteration 1 A^-1*A deviation from orthogonality is 2.41D-10 for 822 790. + Iteration 2 A*A^-1 deviation from unit magnitude is 1.78D-15 for 336. + Iteration 2 A*A^-1 deviation from orthogonality is 2.90D-15 for 1705 219. + Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 140. + Iteration 2 A^-1*A deviation from orthogonality is 7.13D-16 for 1913 663. + Error on total polarization charges = 0.04274 + SCF Done: E(RM062X) = -879.401595525 A.U. after 14 cycles + NFock= 14 Conv=0.87D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.68 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45801 LenP2D= 93400. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.005535479 -0.003308892 -0.000579121 + 2 6 0.000309996 -0.000516815 -0.000261009 + 3 8 0.000741008 0.001752597 -0.000445499 + 4 8 -0.001300357 0.000381405 0.001534511 + 5 1 0.003622901 -0.000599914 -0.000824770 + 6 1 0.000858047 -0.000941399 -0.000751527 + 7 7 0.003309855 -0.002070914 0.001444941 + 8 6 -0.005959178 0.002808594 -0.002981062 + 9 6 0.000660148 0.001042459 -0.000939152 + 10 1 -0.000411186 -0.001555203 -0.000567275 + 11 8 0.003384656 -0.007893206 0.008055375 + 12 7 -0.003372944 0.005543506 -0.004871510 + 13 6 0.000775793 0.000942895 -0.000556459 + 14 1 -0.000931587 0.000376696 -0.000436877 + 15 1 0.000389725 0.000078402 0.000398628 + 16 6 0.000240964 0.000331368 -0.001220331 + 17 1 -0.000267501 -0.000058498 -0.000403753 + 18 1 -0.000087456 -0.000427968 0.000486765 + 19 6 0.000888776 0.000682217 0.001763341 + 20 1 0.000086500 0.000533155 0.000974855 + 21 6 0.000247500 0.000723163 -0.000093380 + 22 6 0.000549180 0.000338102 0.000991467 + 23 6 0.000000556 -0.000005252 0.000178995 + 24 6 -0.000094287 0.000232386 -0.000036689 + 25 6 0.000495816 -0.000153594 -0.000090756 + 26 6 0.000052946 -0.000562163 0.000296612 + 27 1 0.000042453 0.000023553 -0.000021633 + 28 1 0.000024621 0.000101738 -0.000112017 + 29 1 -0.000011469 0.000014295 -0.000018498 + 30 1 0.000051519 0.000024894 -0.000047732 + 31 1 -0.000220829 -0.000090565 -0.000108569 + 32 1 0.000563754 -0.000136396 -0.000439071 + 33 6 0.001061699 0.001316785 0.000739595 + 34 1 -0.000489584 0.000420731 -0.000393040 + 35 1 0.000328205 0.000394643 0.000203997 + 36 1 -0.000085391 0.000052036 -0.000992323 + 37 1 0.000080631 0.000205158 0.000122970 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008055375 RMS 0.001816175 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.034499594 RMS 0.004135245 + Search for a saddle point. + Step number 19 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.25816 0.00004 0.00267 0.00530 0.01023 + Eigenvalues --- 0.01224 0.01666 0.01698 0.01784 0.01869 + Eigenvalues --- 0.01903 0.01950 0.02139 0.02216 0.02339 + Eigenvalues --- 0.02379 0.02423 0.02640 0.02803 0.02892 + Eigenvalues --- 0.02916 0.03272 0.03632 0.03858 0.04016 + Eigenvalues --- 0.04237 0.04352 0.04569 0.04982 0.05108 + Eigenvalues --- 0.05433 0.05550 0.05653 0.05729 0.05853 + Eigenvalues --- 0.06158 0.06853 0.07144 0.07481 0.08818 + Eigenvalues --- 0.09439 0.09703 0.10465 0.10647 0.10918 + Eigenvalues --- 0.11307 0.11932 0.12062 0.12332 0.12898 + Eigenvalues --- 0.13691 0.14430 0.14719 0.15470 0.16089 + Eigenvalues --- 0.17359 0.18122 0.18507 0.18913 0.19363 + Eigenvalues --- 0.20235 0.21158 0.21680 0.21975 0.22680 + Eigenvalues --- 0.24320 0.24494 0.27187 0.27630 0.27767 + Eigenvalues --- 0.29025 0.30081 0.30482 0.31841 0.32711 + Eigenvalues --- 0.32839 0.32857 0.33161 0.33188 0.33491 + Eigenvalues --- 0.33643 0.33829 0.34130 0.34282 0.34421 + Eigenvalues --- 0.35423 0.35530 0.35569 0.35711 0.35725 + Eigenvalues --- 0.35758 0.36620 0.37992 0.41079 0.42673 + Eigenvalues --- 0.45099 0.45757 0.47198 0.50672 0.52019 + Eigenvalues --- 0.54345 0.62963 0.79064 1.21544 2.79075 + Eigenvectors required to have negative eigenvalues: + R7 R15 R11 R9 D24 + 1 -0.40834 -0.40380 -0.25557 0.22837 0.21828 + R8 D26 D39 A10 A2 + 1 0.19186 0.19151 0.16628 0.16411 0.13720 + RFO step: Lambda0=7.153114832D-04 Lambda=-3.64863991D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.06265700 RMS(Int)= 0.00134682 + Iteration 2 RMS(Cart)= 0.00237112 RMS(Int)= 0.00012395 + Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00012394 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012394 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91863 -0.00357 0.00000 -0.00466 -0.00466 2.91397 + R2 2.06115 0.00020 0.00000 0.00194 0.00194 2.06309 + R3 2.79297 0.00064 0.00000 -0.00533 -0.00518 2.78779 + R4 2.89517 -0.00111 0.00000 -0.00381 -0.00367 2.89150 + R5 2.32208 -0.00034 0.00000 -0.00285 -0.00285 2.31924 + R6 2.39563 -0.00592 0.00000 0.00428 0.00428 2.39991 + R7 2.73781 -0.00393 0.00000 -0.09091 -0.09091 2.64689 + R8 2.08109 -0.00050 0.00000 0.03786 0.03786 2.11895 + R9 2.51765 0.00516 0.00000 0.00083 0.00083 2.51847 + R10 2.78996 -0.00112 0.00000 -0.00084 -0.00088 2.78909 + R11 2.59158 0.00003 0.00000 0.00262 0.00262 2.59420 + R12 2.05107 0.00003 0.00000 -0.00040 -0.00040 2.05067 + R13 2.04710 0.00031 0.00000 0.00055 0.00055 2.04765 + R14 2.81117 0.00228 0.00000 0.00286 0.00286 2.81404 + R15 2.34561 -0.00779 0.00000 -0.00113 -0.00113 2.34448 + R16 2.64000 -0.00085 0.00000 0.00191 0.00191 2.64191 + R17 2.06185 0.00080 0.00000 0.00118 0.00118 2.06302 + R18 2.05477 0.00024 0.00000 0.00108 0.00108 2.05585 + R19 2.88197 0.00201 0.00000 0.00114 0.00100 2.88297 + R20 2.05553 -0.00005 0.00000 -0.00005 -0.00005 2.05548 + R21 2.06199 0.00002 0.00000 -0.00053 -0.00053 2.06147 + R22 2.88256 -0.00061 0.00000 -0.00130 -0.00141 2.88115 + R23 2.05216 -0.00012 0.00000 -0.00011 -0.00011 2.05205 + R24 2.06628 -0.00011 0.00000 0.00010 0.00010 2.06638 + R25 2.63238 -0.00000 0.00000 0.00038 0.00038 2.63277 + R26 2.63664 0.00041 0.00000 0.00136 0.00136 2.63801 + R27 2.61869 -0.00017 0.00000 0.00117 0.00117 2.61986 + R28 2.04266 0.00003 0.00000 -0.00000 -0.00000 2.04266 + R29 2.62769 0.00009 0.00000 -0.00098 -0.00098 2.62671 + R30 2.04406 -0.00001 0.00000 0.00019 0.00019 2.04425 + R31 2.62981 0.00040 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0.02345 0.02363 2.11672 + A12 1.93826 -0.00108 0.00000 0.00133 0.00099 1.93924 + A13 2.16379 -0.00011 0.00000 -0.01411 -0.01425 2.14953 + A14 2.15919 0.00329 0.00000 -0.00605 -0.00605 2.15314 + A15 2.01236 -0.00115 0.00000 0.00570 0.00570 2.01805 + A16 2.09024 -0.00216 0.00000 -0.00064 -0.00065 2.08959 + A17 2.08281 -0.00107 0.00000 -0.01076 -0.01078 2.07203 + A18 2.13396 0.00002 0.00000 0.00333 0.00332 2.13728 + A19 2.04846 0.00116 0.00000 0.00915 0.00915 2.05761 + A20 2.04027 -0.00180 0.00000 -0.00363 -0.00421 2.03607 + A21 2.12365 0.00179 0.00000 0.01145 0.01089 2.13454 + A22 2.11552 -0.00038 0.00000 -0.01287 -0.01342 2.10210 + A23 1.92966 -0.00009 0.00000 -0.00163 -0.00163 1.92803 + A24 1.91601 -0.00019 0.00000 -0.00185 -0.00156 1.91446 + A25 1.79836 0.00016 0.00000 0.00984 0.00930 1.80766 + A26 1.89848 0.00000 0.00000 -0.00246 -0.00253 1.89595 + A27 1.92364 0.00019 0.00000 0.00695 0.00716 1.93079 + A28 1.99608 -0.00008 0.00000 -0.01032 -0.01026 1.98581 + A29 1.95861 -0.00033 0.00000 -0.00443 -0.00422 1.95439 + A30 1.91618 0.00058 0.00000 0.00191 0.00196 1.91815 + A31 1.77390 -0.00022 0.00000 0.01477 0.01430 1.78820 + A32 1.90213 -0.00010 0.00000 -0.00323 -0.00332 1.89880 + A33 1.98799 -0.00039 0.00000 -0.00780 -0.00757 1.98042 + A34 1.92181 0.00051 0.00000 -0.00004 -0.00007 1.92175 + A35 1.79469 -0.00065 0.00000 0.00569 0.00538 1.80007 + A36 1.94715 0.00019 0.00000 -0.00065 -0.00051 1.94664 + A37 1.90873 0.00015 0.00000 -0.00054 -0.00054 1.90819 + A38 2.00944 0.00131 0.00000 -0.01349 -0.01340 1.99604 + A39 1.91098 -0.00110 0.00000 0.00750 0.00758 1.91856 + A40 1.89012 0.00003 0.00000 0.00204 0.00201 1.89213 + A41 2.12000 -0.00087 0.00000 -0.00169 -0.00170 2.11831 + A42 2.04523 0.00059 0.00000 0.00425 0.00424 2.04947 + A43 2.11792 0.00028 0.00000 -0.00261 -0.00262 2.11531 + A44 2.07219 -0.00011 0.00000 0.00186 0.00186 2.07405 + A45 2.09084 0.00001 0.00000 -0.00067 -0.00068 2.09016 + A46 2.12012 0.00010 0.00000 -0.00121 -0.00122 2.11890 + A47 2.10280 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0.572934 4.000515 0.137936 + 34 1 0 1.015112 4.609798 0.930167 + 35 1 0 1.198317 4.089464 -0.750218 + 36 1 0 -0.407871 4.420672 -0.085812 + 37 1 0 2.247095 1.888174 -0.334757 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.542006 0.000000 + 3 O 2.337932 1.227287 0.000000 + 4 O 2.426510 1.269976 2.228219 0.000000 + 5 H 2.833784 2.368325 3.514572 1.400676 0.000000 + 6 H 1.091738 2.134586 2.534713 3.167872 3.725310 + 7 N 1.475233 2.563210 3.637363 2.829061 2.496075 + 8 C 2.448276 3.197119 4.260764 3.211906 2.769933 + 9 C 3.730989 4.430230 5.556239 4.184721 3.354349 + 10 H 4.112605 4.958813 6.125156 4.712267 3.699940 + 11 O 4.013411 4.030984 5.217466 3.209775 2.011171 + 12 N 3.500172 3.390773 4.580688 2.516757 1.121298 + 13 C 2.433734 3.697488 4.686772 3.985768 3.432583 + 14 H 3.058425 4.017543 5.071901 4.041909 3.235027 + 15 H 3.255385 4.586884 5.577345 4.845329 4.193022 + 16 C 2.392937 3.762692 4.428999 4.435232 4.293404 + 17 H 3.369575 4.597826 5.215932 5.195703 4.959739 + 18 H 2.754688 4.248721 4.781141 5.071850 5.046241 + 19 C 1.530114 2.537839 3.022631 3.397376 3.669931 + 20 H 2.177199 2.956915 3.000151 4.024758 4.559971 + 21 C 4.167679 4.259929 5.412364 3.520870 2.210689 + 22 C 5.205348 5.517931 6.703547 4.821385 3.456692 + 23 C 6.126474 6.509408 7.639865 5.891155 4.598149 + 24 C 6.196084 6.492225 7.506510 5.952544 4.832567 + 25 C 5.359675 5.467348 6.383884 4.960673 4.039246 + 26 C 4.263421 4.225098 5.212296 3.615150 2.661260 + 27 H 5.529025 5.889859 7.109892 5.169499 3.782536 + 28 H 7.019431 7.490912 8.643108 6.879229 5.551171 + 29 H 7.127062 7.464342 8.432899 6.972533 5.894423 + 30 H 5.796999 5.823894 6.586665 5.418747 4.714038 + 31 H 3.836038 3.518284 4.370367 2.951974 2.383737 + 32 H 2.155156 2.627813 3.161889 3.199296 3.374611 + 33 C 4.950351 5.464174 6.516680 5.116476 4.360016 + 34 H 5.441382 6.136843 7.122508 5.960141 5.298825 + 35 H 4.953636 5.211770 6.172013 4.815266 4.264673 + 36 H 5.750524 6.180308 7.289793 5.658841 4.711107 + 37 H 2.586578 2.990574 3.892910 3.056482 2.998769 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.094830 0.000000 + 8 C 2.685178 1.332719 0.000000 + 9 C 4.027430 2.381832 1.372791 0.000000 + 10 H 4.539248 2.642668 2.118540 1.083569 0.000000 + 11 O 4.681987 2.965292 2.463389 2.129910 2.459602 + 12 N 4.381314 2.686279 2.769933 2.876818 3.006953 + 13 C 3.045317 1.475921 2.471080 2.970988 2.662668 + 14 H 3.884234 2.120622 3.055660 3.299488 2.784830 + 15 H 3.623719 2.108055 2.601715 2.723091 2.228891 + 16 C 2.828860 2.358504 3.555216 4.349223 4.151071 + 17 H 3.872296 3.301789 4.506323 5.142837 4.760364 + 18 H 2.761964 2.794938 3.762556 4.583484 4.469316 + 19 C 2.165847 2.357007 3.630737 4.722712 4.791963 + 20 H 2.407434 3.295315 4.477555 5.655520 5.788127 + 21 C 5.156082 3.302740 3.696331 3.611936 3.303728 + 22 C 6.111940 4.080395 4.267647 3.739433 3.119100 + 23 C 7.072043 5.084642 5.461821 4.956234 4.178859 + 24 C 7.214006 5.422583 6.076547 5.846086 5.134165 + 25 C 6.428353 4.869346 5.690775 5.765005 5.249959 + 26 C 5.343052 3.801008 4.555672 4.763709 4.457357 + 27 H 6.318390 4.249743 4.104936 3.268636 2.651031 + 28 H 7.910892 5.874223 6.131318 5.434063 4.556158 + 29 H 8.135361 6.388621 7.084893 6.827069 6.046996 + 30 H 6.864421 5.539238 6.489290 6.702138 6.220164 + 31 H 4.922402 3.750129 4.605780 5.093080 4.981491 + 32 H 3.040834 2.799756 4.094217 5.068185 5.050084 + 33 C 5.072876 3.748497 2.509226 1.489124 2.213888 + 34 H 5.388052 4.269291 3.052157 2.145406 2.697629 + 35 H 5.001820 3.985921 2.678589 2.137485 3.081765 + 36 H 6.003334 4.467255 3.347833 2.127197 2.473369 + 37 H 2.551070 2.050534 1.085165 2.130597 3.081305 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.240644 0.000000 + 13 C 3.719070 3.321936 0.000000 + 14 H 3.522354 2.925883 1.091704 0.000000 + 15 H 3.990650 3.895097 1.087908 1.770360 0.000000 + 16 C 5.056004 4.480692 1.525603 2.166263 2.202142 + 17 H 5.729720 5.052306 2.180065 2.405407 2.734255 + 18 H 5.656417 5.256268 2.156509 3.040716 2.415610 + 19 C 4.972340 4.218239 2.378108 2.828865 3.330974 + 20 H 5.967635 5.220809 3.361431 3.873634 4.214749 + 21 C 2.291561 1.398036 3.328330 2.519638 3.896041 + 22 C 2.754483 2.433794 3.800961 2.932554 4.029070 + 23 C 4.137194 3.685159 4.475273 3.461410 4.676800 + 24 C 4.928802 4.160710 4.727595 3.636714 5.150894 + 25 C 4.684771 3.655473 4.366039 3.326199 5.054854 + 26 C 3.529410 2.387693 3.662300 2.760558 4.457678 + 27 H 2.472237 2.669922 4.108449 3.445038 4.108816 + 28 H 4.811369 4.566317 5.177924 4.228227 5.183672 + 29 H 5.991859 5.242280 5.561877 4.481819 5.928458 + 30 H 5.631755 4.522267 5.008522 4.030019 5.779108 + 31 H 3.828504 2.589502 3.865471 3.172130 4.813439 + 32 H 4.889524 3.922750 2.734642 2.755520 3.798268 + 33 C 2.781668 3.871932 4.440923 4.770842 4.076658 + 34 H 3.829189 4.854254 4.826291 5.301611 4.262902 + 35 H 2.886432 3.982498 4.967956 5.336482 4.779426 + 36 H 2.833744 4.015241 5.003749 5.126490 4.619744 + 37 H 2.895746 3.270774 3.402198 4.026003 3.601862 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087711 0.000000 + 18 H 1.090881 1.771345 0.000000 + 19 C 1.524641 2.197405 2.158271 0.000000 + 20 H 2.206748 2.705358 2.471984 1.085900 0.000000 + 21 C 4.451666 4.730154 5.371426 4.421076 5.465482 + 22 C 5.084975 5.242615 5.928179 5.408578 6.483249 + 23 C 5.562901 5.446832 6.456127 6.019771 7.052504 + 24 C 5.493309 5.191663 6.488860 5.807232 6.747807 + 25 C 4.924631 4.689031 5.993952 4.911531 5.787271 + 26 C 4.362674 4.433479 5.408700 4.121103 5.058869 + 27 H 5.541593 5.821106 6.252029 5.949285 7.034667 + 28 H 6.307226 6.144438 7.122233 6.922587 7.957526 + 29 H 6.197616 5.738153 7.174618 6.591888 7.473114 + 30 H 5.279987 4.909380 6.363252 5.136589 5.868865 + 31 H 4.305668 4.466735 5.341440 3.692314 4.510979 + 32 H 2.157910 2.457109 3.053688 1.093484 1.767748 + 33 C 5.774890 6.597334 5.890784 6.098961 6.972804 + 34 H 6.063907 6.887855 5.995338 6.545524 7.351427 + 35 H 6.198246 7.105005 6.312303 6.274531 7.079328 + 36 H 6.442671 7.165476 6.663403 6.814199 7.755853 + 37 H 4.242525 5.268265 4.342792 4.021764 4.705760 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393200 0.000000 + 23 C 2.392921 1.386369 0.000000 + 24 C 2.763385 2.410164 1.389996 0.000000 + 25 C 2.396902 2.792342 2.411312 1.392356 0.000000 + 26 C 1.395973 2.429945 2.785014 2.405389 1.383049 + 27 H 2.145764 1.080929 2.156885 3.397531 3.873025 + 28 H 3.374898 2.138195 1.081770 2.145775 3.391027 + 29 H 3.845008 3.387940 2.145328 1.081625 2.147346 + 30 H 3.378884 3.873919 3.391730 2.149716 1.081590 + 31 H 2.146764 3.403158 3.868071 3.396320 2.155461 + 32 H 3.918008 5.001366 5.497335 5.097895 4.054626 + 33 C 4.730307 4.698227 5.949496 6.994256 7.012547 + 34 H 5.637203 5.520580 6.682279 7.746499 7.826848 + 35 H 5.075841 5.265985 6.597224 7.565958 7.430444 + 36 H 4.707294 4.422932 5.627467 6.799620 6.983923 + 37 H 4.425077 5.127714 6.383756 6.965354 6.464836 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.403607 0.000000 + 28 H 3.866772 2.483346 0.000000 + 29 H 3.383813 4.290890 2.470024 0.000000 + 30 H 2.136577 4.954579 4.284562 2.475167 0.000000 + 31 H 1.083271 4.284931 4.949840 4.290821 2.482842 + 32 H 3.327887 5.698783 6.469318 5.859152 4.166121 + 33 C 5.995270 3.963542 6.279853 7.966556 7.993654 + 34 H 6.869016 4.766524 6.923274 8.672740 8.798652 + 35 H 6.285424 4.600364 7.024306 8.586124 8.371565 + 36 H 6.065844 3.519723 5.824669 7.733730 8.018922 + 37 H 5.226934 4.936339 7.086115 8.000520 7.213896 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.793613 0.000000 + 33 C 6.329347 6.477485 0.000000 + 34 H 7.214096 7.058390 1.092876 0.000000 + 35 H 6.466940 6.651446 1.089878 1.768617 0.000000 + 36 H 6.534178 7.066051 1.090217 1.758653 1.769456 + 37 H 5.103877 4.538172 2.736465 3.244234 2.473504 + 36 37 + 36 H 0.000000 + 37 H 3.677549 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.243893 -0.728723 0.380506 + 2 6 0 2.412344 -1.028731 -1.122625 + 3 8 0 3.384013 -1.724865 -1.400997 + 4 8 0 1.555547 -0.571584 -1.941010 + 5 1 0 0.339753 0.022404 -1.579185 + 6 1 0 3.215593 -0.396882 0.751412 + 7 7 0 1.236185 0.288677 0.735097 + 8 6 0 1.420298 1.576006 0.443504 + 9 6 0 0.460504 2.538476 0.635867 + 10 1 0 -0.404521 2.297304 1.242240 + 11 8 0 -0.418154 1.840835 -1.174595 + 12 7 0 -0.554027 0.609490 -1.241849 + 13 6 0 0.383217 -0.173095 1.847551 + 14 1 0 -0.599565 -0.470755 1.476936 + 15 1 0 0.253768 0.631278 2.568503 + 16 6 0 1.137075 -1.378897 2.400005 + 17 1 0 0.475269 -2.071920 2.914639 + 18 1 0 1.908780 -1.047334 3.096108 + 19 6 0 1.778200 -1.967647 1.148261 + 20 1 0 2.601585 -2.647929 1.344302 + 21 6 0 -1.704817 -0.004669 -0.738861 + 22 6 0 -2.722751 0.738276 -0.144851 + 23 6 0 -3.829890 0.072746 0.358471 + 24 6 0 -3.923690 -1.310892 0.264476 + 25 6 0 -2.902669 -2.041604 -0.337381 + 26 6 0 -1.787203 -1.394715 -0.837474 + 27 1 0 -2.642120 1.815046 -0.095122 + 28 1 0 -4.626989 0.638047 0.822472 + 29 1 0 -4.793631 -1.820712 0.655880 + 30 1 0 -2.977692 -3.117808 -0.414804 + 31 1 0 -0.979837 -1.943944 -1.306500 + 32 1 0 1.025478 -2.497519 0.558048 + 33 6 0 0.670175 3.963193 0.256773 + 34 1 0 1.085320 4.540809 1.086466 + 35 1 0 1.350498 4.045917 -0.590664 + 36 1 0 -0.279923 4.423148 -0.015862 + 37 1 0 2.293768 1.800234 -0.160114 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4793997 0.3291014 0.2675117 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1526.9463693720 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1526.9436503726 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1526.9361978650 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45850 LenP2D= 93543. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.43D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999920 -0.004021 0.006490 0.010094 Ang= -1.45 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20280000. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 938. + Iteration 1 A*A^-1 deviation from orthogonality is 4.98D-15 for 1442 760. + Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1234. + Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1407 938. + Error on total polarization charges = 0.04341 + SCF Done: E(RM062X) = -879.403326506 A.U. after 13 cycles + NFock= 13 Conv=0.67D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.68 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45850 LenP2D= 93543. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000387583 0.000691490 0.000081514 + 2 6 0.000540926 0.001308557 -0.001047911 + 3 8 -0.000006673 0.000049756 0.000239180 + 4 8 -0.000192388 -0.001483864 0.000088321 + 5 1 0.001184788 0.000214527 0.000771592 + 6 1 0.000158011 -0.000107381 -0.000164602 + 7 7 0.002093365 0.000319694 0.003228747 + 8 6 -0.001581920 -0.002007858 -0.002946032 + 9 6 -0.001495695 0.000003447 -0.000080893 + 10 1 0.000526737 0.000160901 0.000826595 + 11 8 0.001843919 0.001472206 0.000920715 + 12 7 -0.001305987 -0.000564621 -0.000573661 + 13 6 -0.001406868 -0.000502625 -0.000652739 + 14 1 -0.000539613 0.000102884 -0.000233417 + 15 1 0.000125652 0.000087296 -0.000061246 + 16 6 0.000337233 0.000767540 -0.000799309 + 17 1 -0.000119206 0.000069241 -0.000152959 + 18 1 -0.000026637 -0.000137910 0.000145722 + 19 6 -0.000978464 -0.000255315 -0.000593251 + 20 1 0.000167349 0.000153604 0.000153448 + 21 6 -0.000112508 -0.000046227 0.000495307 + 22 6 0.000341059 -0.000073855 0.000430358 + 23 6 0.000022506 -0.000081252 0.000006273 + 24 6 0.000012440 -0.000004126 0.000026266 + 25 6 -0.000024020 0.000043671 0.000125525 + 26 6 0.000264727 0.000375433 0.000062542 + 27 1 0.000093213 0.000023991 0.000041373 + 28 1 -0.000018542 -0.000015182 -0.000045177 + 29 1 0.000016703 0.000001681 0.000004341 + 30 1 0.000006500 0.000023421 0.000042048 + 31 1 -0.000094584 -0.000021121 -0.000076925 + 32 1 0.000314637 -0.000094660 0.000087281 + 33 6 -0.000143189 -0.000249502 -0.000124337 + 34 1 -0.000444447 -0.000020788 0.000135708 + 35 1 0.000485695 -0.000012431 0.000239961 + 36 1 0.000092703 -0.000093629 -0.000534412 + 37 1 0.000250162 -0.000096994 -0.000065948 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003228747 RMS 0.000723688 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.014931296 RMS 0.001912570 + Search for a saddle point. + Step number 20 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 19 20 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.25398 -0.00079 0.00365 0.00554 0.00943 + Eigenvalues --- 0.01225 0.01639 0.01690 0.01785 0.01862 + Eigenvalues --- 0.01904 0.01973 0.02141 0.02225 0.02336 + Eigenvalues --- 0.02378 0.02420 0.02620 0.02767 0.02886 + Eigenvalues --- 0.02914 0.03301 0.03652 0.03859 0.04019 + Eigenvalues --- 0.04246 0.04354 0.04569 0.04982 0.05090 + Eigenvalues --- 0.05443 0.05548 0.05647 0.05731 0.05857 + Eigenvalues --- 0.06158 0.06848 0.07134 0.07476 0.08770 + Eigenvalues --- 0.09425 0.09705 0.10465 0.10640 0.10918 + Eigenvalues --- 0.11307 0.11932 0.12062 0.12332 0.12903 + Eigenvalues --- 0.13694 0.14427 0.14720 0.15516 0.16091 + Eigenvalues --- 0.17387 0.18128 0.18584 0.18913 0.19362 + Eigenvalues --- 0.20241 0.21153 0.21681 0.21992 0.22705 + Eigenvalues --- 0.24358 0.24474 0.27200 0.27627 0.27791 + Eigenvalues --- 0.29043 0.30090 0.30496 0.31843 0.32712 + Eigenvalues --- 0.32840 0.32857 0.33162 0.33189 0.33492 + Eigenvalues --- 0.33654 0.33830 0.34131 0.34283 0.34421 + Eigenvalues --- 0.35423 0.35532 0.35570 0.35711 0.35726 + Eigenvalues --- 0.35758 0.36623 0.38064 0.41079 0.42675 + Eigenvalues --- 0.45103 0.45763 0.47210 0.50673 0.52029 + Eigenvalues --- 0.54348 0.62995 0.79065 1.21701 2.78785 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D24 + 1 0.40661 0.39290 0.25797 -0.22993 -0.22672 + D26 R8 D39 A10 A2 + 1 -0.20214 -0.18581 -0.17027 -0.15993 -0.13980 + RFO step: Lambda0=4.623828258D-04 Lambda=-2.56166426D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.09094279 RMS(Int)= 0.02578859 + Iteration 2 RMS(Cart)= 0.03483466 RMS(Int)= 0.00229138 + Iteration 3 RMS(Cart)= 0.00235624 RMS(Int)= 0.00024869 + Iteration 4 RMS(Cart)= 0.00000812 RMS(Int)= 0.00024862 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024862 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91397 -0.00159 0.00000 -0.00014 -0.00014 2.91383 + R2 2.06309 0.00006 0.00000 -0.00043 -0.00043 2.06265 + R3 2.78779 -0.00065 0.00000 -0.01039 -0.01015 2.77764 + R4 2.89150 -0.00040 0.00000 0.00104 0.00081 2.89231 + R5 2.31924 -0.00010 0.00000 -0.00152 -0.00152 2.31772 + R6 2.39991 -0.00292 0.00000 0.00109 0.00109 2.40100 + R7 2.64689 -0.00073 0.00000 -0.02328 -0.02328 2.62361 + R8 2.11895 0.00028 0.00000 0.02543 0.02543 2.14438 + R9 2.51847 -0.00182 0.00000 -0.01387 -0.01387 2.50461 + R10 2.78909 -0.00040 0.00000 -0.00673 -0.00641 2.78268 + R11 2.59420 0.00064 0.00000 0.00899 0.00899 2.60319 + R12 2.05067 0.00021 0.00000 0.00048 0.00048 2.05115 + R13 2.04765 0.00007 0.00000 0.00079 0.00079 2.04844 + R14 2.81404 -0.00028 0.00000 -0.00525 -0.00525 2.80879 + R15 2.34448 0.00163 0.00000 0.01215 0.01215 2.35663 + R16 2.64191 -0.00003 0.00000 -0.00453 -0.00453 2.63737 + R17 2.06302 0.00052 0.00000 -0.00138 -0.00138 2.06164 + R18 2.05585 0.00001 0.00000 0.00135 0.00135 2.05720 + R19 2.88297 0.00013 0.00000 0.00268 0.00260 2.88558 + R20 2.05548 -0.00006 0.00000 -0.00033 -0.00033 2.05515 + R21 2.06147 0.00002 0.00000 -0.00014 -0.00014 2.06133 + R22 2.88115 -0.00011 0.00000 -0.00101 -0.00125 2.87991 + R23 2.05205 0.00006 0.00000 0.00152 0.00152 2.05357 + R24 2.06638 -0.00021 0.00000 -0.00252 -0.00252 2.06387 + R25 2.63277 -0.00012 0.00000 0.00119 0.00119 2.63396 + R26 2.63801 -0.00035 0.00000 -0.00123 -0.00122 2.63678 + R27 2.61986 0.00001 0.00000 0.00013 0.00013 2.61999 + R28 2.04266 0.00003 0.00000 0.00008 0.00008 2.04273 + R29 2.62671 -0.00009 0.00000 -0.00017 -0.00017 2.62654 + R30 2.04425 -0.00001 0.00000 -0.00001 -0.00001 2.04424 + R31 2.63117 -0.00007 0.00000 -0.00048 -0.00048 2.63069 + R32 2.04397 -0.00001 0.00000 -0.00005 -0.00005 2.04392 + R33 2.61358 0.00007 0.00000 0.00052 0.00052 2.61411 + R34 2.04391 -0.00003 0.00000 -0.00004 -0.00004 2.04387 + R35 2.04709 -0.00002 0.00000 -0.00027 -0.00027 2.04682 + R36 2.06524 -0.00009 0.00000 -0.00161 -0.00161 2.06363 + R37 2.05957 0.00008 0.00000 -0.00068 -0.00068 2.05889 + R38 2.06021 -0.00001 0.00000 0.00381 0.00381 2.06402 + A1 1.86824 0.00081 0.00000 0.01198 0.01203 1.88027 + A2 2.02985 -0.00358 0.00000 -0.00236 -0.00260 2.02725 + A3 1.94425 0.00156 0.00000 -0.00857 -0.00873 1.93552 + A4 1.89304 0.00185 0.00000 0.00829 0.00825 1.90128 + A5 1.92467 -0.00044 0.00000 0.00601 0.00602 1.93069 + A6 1.80278 -0.00017 0.00000 -0.01520 -0.01514 1.78764 + A7 2.00198 0.00559 0.00000 0.00419 0.00410 2.00608 + A8 2.07651 -0.01182 0.00000 -0.00511 -0.00520 2.07130 + A9 2.20452 0.00623 0.00000 0.00048 0.00039 2.20491 + A10 2.17948 -0.01493 0.00000 0.00675 0.00675 2.18624 + A11 2.11672 0.00022 0.00000 0.00793 0.00569 2.12241 + A12 1.93924 0.00026 0.00000 0.01436 0.01323 1.95247 + A13 2.14953 0.00007 0.00000 0.01762 0.01565 2.16519 + A14 2.15314 -0.00116 0.00000 0.00655 0.00626 2.15940 + A15 2.01805 0.00036 0.00000 0.00128 0.00099 2.01905 + A16 2.08959 0.00068 0.00000 0.00086 0.00057 2.09016 + A17 2.07203 0.00016 0.00000 0.00809 0.00809 2.08012 + A18 2.13728 -0.00040 0.00000 -0.00642 -0.00643 2.13085 + A19 2.05761 0.00024 0.00000 -0.00229 -0.00229 2.05531 + A20 2.03607 -0.00206 0.00000 -0.02656 -0.02668 2.00939 + A21 2.13454 0.00097 0.00000 0.02985 0.02973 2.16427 + A22 2.10210 0.00097 0.00000 -0.00754 -0.00766 2.09444 + A23 1.92803 0.00022 0.00000 0.00340 0.00346 1.93150 + A24 1.91446 -0.00020 0.00000 -0.00308 -0.00332 1.91113 + A25 1.80766 -0.00032 0.00000 -0.00908 -0.00875 1.79891 + A26 1.89595 -0.00007 0.00000 -0.00444 -0.00441 1.89153 + A27 1.93079 -0.00010 0.00000 0.01063 0.01041 1.94120 + A28 1.98581 0.00047 0.00000 0.00260 0.00261 1.98843 + A29 1.95439 -0.00037 0.00000 0.00171 0.00188 1.95627 + A30 1.91815 0.00057 0.00000 0.00011 0.00016 1.91831 + A31 1.78820 -0.00032 0.00000 -0.00154 -0.00192 1.78628 + A32 1.89880 -0.00007 0.00000 -0.00066 -0.00072 1.89808 + A33 1.98042 -0.00012 0.00000 0.00244 0.00242 1.98284 + A34 1.92175 0.00034 0.00000 -0.00214 -0.00191 1.91984 + A35 1.80007 -0.00017 0.00000 -0.00578 -0.00603 1.79403 + A36 1.94664 -0.00043 0.00000 0.00190 0.00202 1.94866 + A37 1.90819 0.00052 0.00000 0.00204 0.00206 1.91025 + A38 1.99604 0.00076 0.00000 0.00072 0.00083 1.99687 + A39 1.91856 -0.00067 0.00000 -0.00125 -0.00122 1.91735 + A40 1.89213 -0.00002 0.00000 0.00215 0.00210 1.89423 + A41 2.11831 -0.00009 0.00000 0.00436 0.00432 2.12263 + A42 2.04947 -0.00001 0.00000 -0.00260 -0.00264 2.04683 + A43 2.11531 0.00009 0.00000 -0.00196 -0.00198 2.11333 + A44 2.07405 -0.00001 0.00000 0.00078 0.00078 2.07483 + A45 2.09016 -0.00005 0.00000 -0.00150 -0.00151 2.08865 + A46 2.11890 0.00006 0.00000 0.00079 0.00078 2.11968 + A47 2.10272 -0.00002 0.00000 0.00051 0.00050 2.10323 + A48 2.08667 0.00002 0.00000 0.00023 0.00022 2.08690 + A49 2.09377 -0.00000 0.00000 -0.00071 -0.00071 2.09306 + A50 2.09688 -0.00005 0.00000 -0.00100 -0.00101 2.09587 + A51 2.09324 0.00003 0.00000 0.00057 0.00057 2.09381 + A52 2.09306 0.00002 0.00000 0.00043 0.00043 2.09350 + A53 2.09701 0.00004 0.00000 0.00024 0.00023 2.09725 + A54 2.09701 -0.00004 0.00000 -0.00077 -0.00076 2.09625 + A55 2.08916 -0.00000 0.00000 0.00053 0.00053 2.08969 + A56 2.08036 -0.00005 0.00000 0.00146 0.00146 2.08182 + A57 2.08456 0.00007 0.00000 -0.00020 -0.00020 2.08435 + A58 2.11826 -0.00002 0.00000 -0.00127 -0.00128 2.11698 + A59 1.94538 -0.00011 0.00000 -0.00513 -0.00513 1.94025 + A60 1.93741 -0.00012 0.00000 0.00205 0.00205 1.93946 + A61 1.92261 0.00017 0.00000 0.00063 0.00063 1.92324 + A62 1.88922 0.00004 0.00000 0.00688 0.00688 1.89610 + A63 1.87330 0.00003 0.00000 -0.00158 -0.00159 1.87171 + A64 1.89391 -0.00001 0.00000 -0.00285 -0.00285 1.89107 + A65 3.06606 -0.00799 0.00000 0.01486 0.01485 3.08091 + A66 3.03641 -0.00486 0.00000 -0.05146 -0.05146 2.98495 + D1 0.84317 0.00206 0.00000 -0.13341 -0.13342 0.70975 + D2 -2.31735 0.00159 0.00000 -0.15689 -0.15691 -2.47425 + D3 2.96199 0.00272 0.00000 -0.11504 -0.11510 2.84689 + D4 -0.19852 0.00225 0.00000 -0.13852 -0.13859 -0.33711 + D5 -1.26211 0.00117 0.00000 -0.14336 -0.14328 -1.40539 + D6 1.86056 0.00070 0.00000 -0.16684 -0.16677 1.69380 + D7 -1.20996 0.00148 0.00000 0.12539 0.12527 -1.08469 + D8 2.33287 0.00010 0.00000 0.02343 0.02357 2.35644 + D9 0.89567 0.00154 0.00000 0.14584 0.14571 1.04137 + D10 -1.84469 0.00015 0.00000 0.04388 0.04400 -1.80069 + D11 2.93801 0.00175 0.00000 0.14879 0.14859 3.08660 + D12 0.19765 0.00037 0.00000 0.04682 0.04689 0.24454 + D13 -2.75113 0.00279 0.00000 -0.02222 -0.02222 -2.77335 + D14 1.38188 0.00221 0.00000 -0.02049 -0.02053 1.36135 + D15 -0.71050 0.00217 0.00000 -0.02571 -0.02580 -0.73630 + D16 1.46024 0.00108 0.00000 -0.03562 -0.03556 1.42468 + D17 -0.68994 0.00049 0.00000 -0.03390 -0.03387 -0.72381 + D18 -2.78232 0.00045 0.00000 -0.03912 -0.03914 -2.82146 + D19 -0.55968 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0.00850 -3.13671 + D90 3.13519 0.00001 0.00000 0.00534 0.00535 3.14054 + D91 -0.00226 0.00000 0.00000 0.00877 0.00877 0.00652 + Item Value Threshold Converged? + Maximum Force 0.014931 0.000450 NO + RMS Force 0.001913 0.000300 NO + Maximum Displacement 0.704675 0.001800 NO + RMS Displacement 0.109016 0.001200 NO + Predicted change in Energy=-2.356207D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.370858 -0.609028 0.278708 + 2 6 0 2.510089 -0.851796 -1.237614 + 3 8 0 3.551682 -1.401532 -1.579862 + 4 8 0 1.548143 -0.521021 -1.998901 + 5 1 0 0.318639 -0.037037 -1.572742 + 6 1 0 3.342831 -0.283614 0.653897 + 7 7 0 1.350646 0.366920 0.687592 + 8 6 0 1.419151 1.638532 0.320247 + 9 6 0 0.422774 2.558859 0.560811 + 10 1 0 -0.368957 2.310502 1.258315 + 11 8 0 -0.481047 1.768978 -1.193808 + 12 7 0 -0.599306 0.527754 -1.217696 + 13 6 0 0.546544 -0.122083 1.820127 + 14 1 0 -0.456101 -0.397570 1.489928 + 15 1 0 0.457668 0.663365 2.568642 + 16 6 0 1.327488 -1.345124 2.295489 + 17 1 0 0.692461 -2.059506 2.814270 + 18 1 0 2.129125 -1.035867 2.967502 + 19 6 0 1.914931 -1.882005 0.995802 + 20 1 0 2.734881 -2.582590 1.129167 + 21 6 0 -1.709681 -0.078949 -0.628815 + 22 6 0 -2.708786 0.669945 -0.009367 + 23 6 0 -3.763664 0.006357 0.598161 + 24 6 0 -3.823799 -1.382204 0.587206 + 25 6 0 -2.824779 -2.118998 -0.042906 + 26 6 0 -1.763752 -1.473040 -0.651632 + 27 1 0 -2.650571 1.749323 -0.016369 + 28 1 0 -4.544910 0.576520 1.082708 + 29 1 0 -4.650379 -1.890945 1.064487 + 30 1 0 -2.874492 -3.199329 -0.057071 + 31 1 0 -0.978893 -2.027900 -1.150927 + 32 1 0 1.133494 -2.369841 0.409146 + 33 6 0 0.520792 3.967859 0.097845 + 34 1 0 0.642214 4.652159 0.940167 + 35 1 0 1.361667 4.100090 -0.582224 + 36 1 0 -0.393310 4.257304 -0.425235 + 37 1 0 2.237286 1.892165 -0.346434 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.541931 0.000000 + 3 O 2.340233 1.226482 0.000000 + 4 O 2.423242 1.270555 2.228242 0.000000 + 5 H 2.822524 2.361905 3.509197 1.388356 0.000000 + 6 H 1.091509 2.143386 2.506599 3.211635 3.763569 + 7 N 1.469862 2.556560 3.621234 2.836316 2.517405 + 8 C 2.441106 3.133498 4.171342 3.171554 2.757184 + 9 C 3.729627 4.384494 5.482448 4.159836 3.361780 + 10 H 4.121877 4.951636 6.099660 4.722526 3.741471 + 11 O 3.994568 3.977094 5.144325 3.163840 2.011164 + 12 N 3.514736 3.401749 4.591733 2.514309 1.134755 + 13 C 2.437460 3.706450 4.714634 3.968290 3.401578 + 14 H 3.082769 4.055131 5.147220 4.025439 3.179646 + 15 H 3.243929 4.582109 5.571966 4.842969 4.202493 + 16 C 2.387020 3.758288 4.468620 4.378312 4.206195 + 17 H 3.368973 4.602184 5.283604 5.125012 4.845203 + 18 H 2.733175 4.226348 4.778693 5.026705 4.988921 + 19 C 1.530544 2.530551 3.089313 3.309842 3.542524 + 20 H 2.179619 2.940719 3.066089 3.929786 4.429263 + 21 C 4.213713 4.332943 5.507782 3.561739 2.237597 + 22 C 5.246097 5.573235 6.778711 4.847483 3.479837 + 23 C 6.173582 6.592911 7.761458 5.936174 4.623841 + 24 C 6.250339 6.612824 7.687280 6.023898 4.861547 + 25 C 5.420156 5.611947 6.598200 5.049940 4.068911 + 26 C 4.325164 4.358330 5.396347 3.700017 2.692007 + 27 H 5.555504 5.906748 7.130241 5.168567 3.798629 + 28 H 7.062562 7.562869 8.749672 6.915649 5.575121 + 29 H 7.180427 7.592879 8.631681 7.048597 5.923098 + 30 H 5.859702 5.991520 6.844464 5.523019 4.742725 + 31 H 3.908694 3.682897 4.593739 3.061969 2.413515 + 32 H 2.156049 2.628934 3.277409 3.064109 3.167624 + 33 C 4.939975 5.382363 6.389942 5.059826 4.344067 + 34 H 5.577260 6.206868 7.173753 6.018357 5.329912 + 35 H 4.892387 5.125386 6.004938 4.836983 4.380051 + 36 H 5.640687 5.932335 6.994180 5.392408 4.501668 + 37 H 2.581590 2.897921 3.754653 3.004834 2.984435 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.095980 0.000000 + 8 C 2.739801 1.325380 0.000000 + 9 C 4.076156 2.383614 1.377548 0.000000 + 10 H 4.568602 2.657117 2.128109 1.083989 0.000000 + 11 O 4.716905 2.976664 2.433132 2.125909 2.513706 + 12 N 4.438651 2.730989 2.770066 2.886715 3.059719 + 13 C 3.034041 1.472528 2.472013 2.964565 2.659181 + 14 H 3.891506 2.119557 3.005068 3.221203 2.719355 + 15 H 3.589872 2.103244 2.632618 2.761431 2.261266 + 16 C 2.807710 2.348821 3.579411 4.366771 4.161400 + 17 H 3.852981 3.292949 4.519261 5.145882 4.758632 + 18 H 2.718775 2.787801 3.829417 4.650360 4.512197 + 19 C 2.170403 2.339033 3.618889 4.705000 4.781441 + 20 H 2.425031 3.287963 4.494815 5.665983 5.795933 + 21 C 5.216811 3.361149 3.693243 3.594524 3.326901 + 22 C 6.162082 4.129959 4.252842 3.701319 3.126218 + 23 C 7.112627 5.127784 5.440846 4.903359 4.155589 + 24 C 7.250650 5.463001 6.056784 5.793622 5.101214 + 25 C 6.472525 4.914019 5.679952 5.726554 5.229216 + 26 C 5.403362 3.857259 4.556018 4.744167 4.461898 + 27 H 6.364192 4.291425 4.085121 3.230160 2.673107 + 28 H 7.946078 5.912497 6.105672 5.374005 4.525053 + 29 H 8.163547 6.422796 7.060474 6.766929 6.001691 + 30 H 6.903765 5.578929 6.479401 6.664118 6.194044 + 31 H 4.997721 3.813406 4.621438 5.092453 4.999820 + 32 H 3.048510 2.759447 4.019522 4.981988 4.988392 + 33 C 5.133042 3.742088 2.506447 1.486347 2.210243 + 34 H 5.633573 4.350740 3.173308 2.138684 2.570417 + 35 H 4.966876 3.943236 2.622408 2.136221 3.096008 + 36 H 5.978563 4.406229 3.270891 2.126734 2.573902 + 37 H 2.637595 2.044923 1.085420 2.135422 3.089130 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.247074 0.000000 + 13 C 3.703493 3.311137 0.000000 + 14 H 3.449202 2.864953 1.090973 0.000000 + 15 H 4.032319 3.933438 1.088623 1.767535 0.000000 + 16 C 5.014342 4.422971 1.526981 2.174391 2.205726 + 17 H 5.665607 4.961787 2.182481 2.415597 2.743991 + 18 H 5.656559 5.234991 2.157785 3.045331 2.416660 + 19 C 4.885160 4.126488 2.376831 2.840687 3.328115 + 20 H 5.888510 5.128236 3.364571 3.884176 4.218294 + 21 C 2.289889 1.395637 3.330124 2.482348 3.933466 + 22 C 2.752016 2.435196 3.817267 2.908962 4.083209 + 23 C 4.134436 3.685425 4.481919 3.449403 4.704689 + 24 C 4.927063 4.159683 4.712525 3.622954 5.142119 + 25 C 4.683376 3.652144 4.338707 3.305076 5.033506 + 26 C 3.528451 2.383178 3.643096 2.729993 4.457476 + 27 H 2.468518 2.672658 4.134781 3.419616 4.186016 + 28 H 4.808270 4.567496 5.191795 4.222918 5.219322 + 29 H 5.989847 5.241150 5.541469 4.472487 5.905855 + 30 H 5.630704 4.518259 4.969588 4.011443 5.737426 + 31 H 3.829618 2.584552 3.845291 3.147285 4.810593 + 32 H 4.722926 3.747702 2.718050 2.754043 3.784244 + 33 C 2.739913 3.849622 4.437853 4.684996 4.126561 + 34 H 3.758762 4.817516 4.855602 5.196951 4.312362 + 35 H 3.033762 4.124418 4.925693 5.275134 4.749341 + 36 H 2.605795 3.818374 5.010390 5.033850 4.754352 + 37 H 2.850009 3.266033 3.407314 3.983647 3.629691 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087537 0.000000 + 18 H 1.090809 1.770684 0.000000 + 19 C 1.523981 2.198356 2.156254 0.000000 + 20 H 2.207348 2.699012 2.477654 1.086702 0.000000 + 21 C 4.402175 4.641953 5.346552 4.362134 5.395632 + 22 C 5.066001 5.195316 5.931014 5.376018 6.442728 + 23 C 5.534189 5.388505 6.436224 5.997540 7.015390 + 24 C 5.427279 5.080861 6.420518 5.774926 6.689613 + 25 C 4.827866 4.531884 5.897194 4.857976 5.700745 + 26 C 4.272897 4.288287 5.333268 4.051420 4.963874 + 27 H 5.544838 5.804787 6.285400 5.920713 7.005769 + 28 H 6.296714 6.113672 7.120041 6.912412 7.935835 + 29 H 6.127657 5.624597 7.093257 6.565676 7.417858 + 30 H 5.160354 4.718787 6.234164 5.077643 5.766506 + 31 H 4.202780 4.303163 5.254081 3.606099 4.393020 + 32 H 2.155451 2.464840 3.052205 1.092151 1.768653 + 33 C 5.805875 6.613438 5.988234 6.080367 6.991008 + 34 H 6.186590 6.968589 6.218893 6.657192 7.533695 + 35 H 6.158956 7.065736 6.290278 6.211419 7.033689 + 36 H 6.461477 7.181600 6.774290 6.711069 7.680228 + 37 H 4.276391 5.290769 4.423488 4.018690 4.737977 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393832 0.000000 + 23 C 2.394075 1.386437 0.000000 + 24 C 2.765262 2.410491 1.389905 0.000000 + 25 C 2.397610 2.791556 2.410312 1.392102 0.000000 + 26 C 1.395326 2.428575 2.783926 2.405569 1.383325 + 27 H 2.145446 1.080969 2.157441 3.398121 3.872332 + 28 H 3.376014 2.138389 1.081765 2.145256 3.389937 + 29 H 3.846857 3.388378 2.145572 1.081596 2.147358 + 30 H 3.379415 3.873115 3.390631 2.149004 1.081567 + 31 H 2.145941 3.402067 3.866841 3.395809 2.154833 + 32 H 3.795945 4.917170 5.446485 5.057853 3.991891 + 33 C 4.677574 4.617131 5.856652 6.909277 6.947120 + 34 H 5.511487 5.290448 6.411880 7.515543 7.670400 + 35 H 5.186493 5.353750 6.664906 7.636240 7.516265 + 36 H 4.536228 4.289932 5.520614 6.678124 6.834870 + 37 H 4.420812 5.105982 6.360812 6.951972 6.465760 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402003 0.000000 + 28 H 3.865678 2.484342 0.000000 + 29 H 3.384129 4.291740 2.469785 0.000000 + 30 H 2.137129 4.953882 4.283273 2.474578 0.000000 + 31 H 1.083129 4.283589 4.948596 4.290295 2.482350 + 32 H 3.213026 5.609609 6.432651 5.840548 4.119388 + 33 C 5.948465 3.872013 6.175149 7.874071 7.932246 + 34 H 6.770565 4.492644 6.598287 8.416603 8.660691 + 35 H 6.390057 4.684480 7.076382 8.645742 8.455906 + 36 H 5.896288 3.398877 5.749595 7.625148 7.867222 + 37 H 5.236989 4.901070 7.054895 7.983893 7.220617 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.648194 0.000000 + 33 C 6.305364 6.374853 0.000000 + 34 H 7.184974 7.059166 1.092024 0.000000 + 35 H 6.584368 6.549418 1.089518 1.772023 0.000000 + 36 H 6.354001 6.851743 1.092233 1.758562 1.768985 + 37 H 5.133997 4.466985 2.729879 3.437610 2.386888 + 36 37 + 36 H 0.000000 + 37 H 3.538380 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.266344 -0.740904 0.422227 + 2 6 0 2.517204 -0.911483 -1.089568 + 3 8 0 3.561627 -1.485674 -1.378953 + 4 8 0 1.632177 -0.502726 -1.904403 + 5 1 0 0.391419 0.009351 -1.549679 + 6 1 0 3.216656 -0.475592 0.889034 + 7 7 0 1.253762 0.254290 0.802702 + 8 6 0 1.398715 1.539073 0.511235 + 9 6 0 0.421260 2.486374 0.722991 + 10 1 0 -0.432391 2.235715 1.342249 + 11 8 0 -0.368193 1.825216 -1.136881 + 12 7 0 -0.530301 0.592792 -1.237111 + 13 6 0 0.344053 -0.258197 1.841030 + 14 1 0 -0.638549 -0.474719 1.419326 + 15 1 0 0.224936 0.491009 2.621800 + 16 6 0 1.038413 -1.535197 2.308798 + 17 1 0 0.337789 -2.248235 2.737095 + 18 1 0 1.794724 -1.294111 3.056953 + 19 6 0 1.707470 -2.028870 1.031627 + 20 1 0 2.487477 -2.768695 1.190281 + 21 6 0 -1.706015 0.003300 -0.770209 + 22 6 0 -2.722858 0.760305 -0.190778 + 23 6 0 -3.846901 0.110801 0.295926 + 24 6 0 -3.957630 -1.271707 0.205115 + 25 6 0 -2.939569 -2.016091 -0.384284 + 26 6 0 -1.809962 -1.384372 -0.872657 + 27 1 0 -2.624117 1.835295 -0.134741 + 28 1 0 -4.642605 0.687331 0.748346 + 29 1 0 -4.838087 -1.769500 0.588324 + 30 1 0 -3.028184 -3.091303 -0.460782 + 31 1 0 -1.008910 -1.945029 -1.338649 + 32 1 0 0.957807 -2.453344 0.360343 + 33 6 0 0.608370 3.911909 0.346075 + 34 1 0 0.687467 4.546691 1.231124 + 35 1 0 1.505257 4.043769 -0.258291 + 36 1 0 -0.249579 4.265282 -0.230140 + 37 1 0 2.276400 1.792330 -0.074997 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4934532 0.3247294 0.2661083 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1528.4604565601 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1528.4577413750 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1528.4503460675 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45869 LenP2D= 93657. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.43D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999796 -0.017316 0.010212 -0.001888 Ang= -2.31 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20624652. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 1272. + Iteration 1 A*A^-1 deviation from orthogonality is 5.59D-15 for 2382 1272. + Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 1272. + Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2081 1530. + Error on total polarization charges = 0.04319 + SCF Done: E(RM062X) = -879.403979482 A.U. after 13 cycles + NFock= 13 Conv=0.69D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.64 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45869 LenP2D= 93657. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001561333 -0.001903112 -0.000149396 + 2 6 0.000458088 0.000525391 0.000164773 + 3 8 0.000082947 0.000051580 -0.000264323 + 4 8 -0.000748046 -0.000898989 -0.000071373 + 5 1 -0.001069957 0.000757118 0.000973974 + 6 1 0.000036082 -0.000423120 -0.000301525 + 7 7 -0.000770088 0.000494820 -0.000702489 + 8 6 -0.000662357 0.002530059 0.001380380 + 9 6 -0.000204840 -0.000809765 -0.003056403 + 10 1 -0.000165398 -0.000792621 -0.000901192 + 11 8 0.000318154 -0.003051612 0.002833848 + 12 7 0.002024297 0.003920900 -0.002522477 + 13 6 0.000752446 0.000098505 0.001153573 + 14 1 -0.000425806 -0.000516841 -0.000026760 + 15 1 0.000390395 -0.000259197 0.000357822 + 16 6 -0.001061693 0.000772712 -0.000107578 + 17 1 -0.000293463 -0.000022492 -0.000262194 + 18 1 -0.000132819 -0.000140846 0.000211051 + 19 6 0.001883968 -0.000548369 0.000700760 + 20 1 -0.000009456 0.000372325 0.000254305 + 21 6 0.000689616 -0.000561037 0.000478701 + 22 6 0.000713349 0.000281548 0.000532170 + 23 6 0.000099178 -0.000023577 0.000150978 + 24 6 -0.000092505 0.000129520 -0.000069533 + 25 6 0.000187720 -0.000061686 -0.000214849 + 26 6 -0.000540269 -0.000845051 -0.000009973 + 27 1 -0.000064782 -0.000028223 -0.000065437 + 28 1 0.000007475 0.000071799 -0.000045155 + 29 1 -0.000016783 0.000004917 -0.000030350 + 30 1 0.000008372 -0.000024318 -0.000080002 + 31 1 0.000213507 -0.000005111 0.000236910 + 32 1 -0.000062887 -0.000197167 -0.000708675 + 33 6 0.000908955 0.000649535 0.000693814 + 34 1 0.000081138 0.000357101 -0.000152157 + 35 1 -0.000171447 0.000249238 0.000017937 + 36 1 -0.000181479 -0.000259246 0.000011277 + 37 1 -0.000620278 0.000105315 -0.000410430 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003920900 RMS 0.000907569 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.018401779 RMS 0.002149542 + Search for a saddle point. + Step number 21 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 + Eigenvalues --- -0.25399 -0.00078 0.00365 0.00554 0.00943 + Eigenvalues --- 0.01225 0.01639 0.01690 0.01785 0.01862 + Eigenvalues --- 0.01904 0.01972 0.02141 0.02225 0.02336 + Eigenvalues --- 0.02378 0.02420 0.02620 0.02767 0.02886 + Eigenvalues --- 0.02914 0.03300 0.03653 0.03858 0.04019 + Eigenvalues --- 0.04245 0.04354 0.04567 0.04980 0.05088 + Eigenvalues --- 0.05442 0.05548 0.05647 0.05729 0.05856 + Eigenvalues --- 0.06157 0.06849 0.07136 0.07475 0.08773 + Eigenvalues --- 0.09425 0.09704 0.10465 0.10645 0.10918 + Eigenvalues --- 0.11307 0.11932 0.12062 0.12332 0.12908 + Eigenvalues --- 0.13696 0.14430 0.14725 0.15574 0.16091 + Eigenvalues --- 0.17454 0.18132 0.18826 0.18914 0.19376 + Eigenvalues --- 0.20231 0.21145 0.21682 0.22009 0.22686 + Eigenvalues --- 0.24356 0.24473 0.27168 0.27606 0.27785 + Eigenvalues --- 0.29018 0.30091 0.30497 0.31843 0.32712 + Eigenvalues --- 0.32835 0.32856 0.33162 0.33189 0.33492 + Eigenvalues --- 0.33661 0.33829 0.34131 0.34283 0.34420 + Eigenvalues --- 0.35423 0.35534 0.35570 0.35711 0.35726 + Eigenvalues --- 0.35758 0.36624 0.38088 0.41079 0.42674 + Eigenvalues --- 0.45104 0.45765 0.47214 0.50673 0.52037 + Eigenvalues --- 0.54347 0.63037 0.79066 1.21784 2.78823 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D24 + 1 0.40663 0.39289 0.25798 -0.22994 -0.22496 + D26 R8 D39 A10 A2 + 1 -0.20413 -0.18581 -0.17091 -0.16001 -0.13935 + RFO step: Lambda0=3.033702392D-04 Lambda=-1.48133084D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.07777013 RMS(Int)= 0.00947949 + Iteration 2 RMS(Cart)= 0.01219377 RMS(Int)= 0.00035973 + Iteration 3 RMS(Cart)= 0.00029041 RMS(Int)= 0.00023574 + Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00023574 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91383 -0.00175 0.00000 -0.00309 -0.00309 2.91073 + R2 2.06265 -0.00020 0.00000 0.00046 0.00046 2.06311 + R3 2.77764 0.00120 0.00000 0.00661 0.00695 2.78458 + R4 2.89231 -0.00049 0.00000 -0.00184 -0.00199 2.89032 + R5 2.31772 0.00012 0.00000 -0.00122 -0.00122 2.31650 + R6 2.40100 -0.00260 0.00000 0.00477 0.00477 2.40577 + R7 2.62361 -0.00130 0.00000 -0.08302 -0.08302 2.54059 + R8 2.14438 -0.00263 0.00000 0.01790 0.01790 2.16228 + R9 2.50461 0.00256 0.00000 0.02105 0.02105 2.52566 + R10 2.78268 0.00113 0.00000 0.00551 0.00583 2.78851 + R11 2.60319 -0.00117 0.00000 -0.01831 -0.01831 2.58488 + R12 2.05115 -0.00019 0.00000 -0.00027 -0.00027 2.05088 + R13 2.04844 -0.00027 0.00000 -0.00069 -0.00069 2.04775 + R14 2.80879 0.00080 0.00000 0.00498 0.00498 2.81377 + R15 2.35663 -0.00295 0.00000 -0.02349 -0.02349 2.33314 + R16 2.63737 -0.00011 0.00000 0.00949 0.00949 2.64686 + R17 2.06164 0.00053 0.00000 0.00188 0.00188 2.06352 + R18 2.05720 0.00002 0.00000 -0.00013 -0.00013 2.05707 + R19 2.88558 0.00040 0.00000 -0.00354 -0.00371 2.88186 + R20 2.05515 0.00006 0.00000 0.00062 0.00062 2.05577 + R21 2.06133 -0.00001 0.00000 -0.00020 -0.00020 2.06113 + R22 2.87991 0.00052 0.00000 0.00304 0.00273 2.88263 + R23 2.05357 -0.00022 0.00000 -0.00155 -0.00155 2.05202 + R24 2.06387 0.00052 0.00000 0.00263 0.00263 2.06649 + R25 2.63396 -0.00023 0.00000 -0.00185 -0.00184 2.63212 + R26 2.63678 0.00071 0.00000 0.00084 0.00084 2.63762 + R27 2.61999 -0.00005 0.00000 0.00024 0.00024 2.62023 + R28 2.04273 -0.00003 0.00000 -0.00012 -0.00012 2.04262 + R29 2.62654 0.00011 0.00000 -0.00013 -0.00013 2.62641 + R30 2.04424 0.00001 0.00000 -0.00001 -0.00001 2.04423 + R31 2.63069 0.00021 0.00000 0.00101 0.00101 2.63170 + R32 2.04392 -0.00000 0.00000 0.00010 0.00010 2.04402 + R33 2.61411 -0.00026 0.00000 -0.00073 -0.00073 2.61338 + R34 2.04387 0.00003 0.00000 -0.00000 -0.00000 2.04386 + R35 2.04682 0.00005 0.00000 0.00001 0.00001 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+ Maximum Force 0.018402 0.000450 NO + RMS Force 0.002150 0.000300 NO + Maximum Displacement 0.469670 0.001800 NO + RMS Displacement 0.082963 0.001200 NO + Predicted change in Energy=-1.010904D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.300191 -0.624844 0.263105 + 2 6 0 2.421845 -0.924961 -1.242762 + 3 8 0 3.422923 -1.554184 -1.566183 + 4 8 0 1.496413 -0.540518 -2.027946 + 5 1 0 0.330942 -0.008495 -1.620390 + 6 1 0 3.278808 -0.271220 0.593530 + 7 7 0 1.281907 0.365740 0.654454 + 8 6 0 1.407696 1.655356 0.326803 + 9 6 0 0.428512 2.584703 0.547146 + 10 1 0 -0.402105 2.317820 1.189866 + 11 8 0 -0.500179 1.794173 -1.218839 + 12 7 0 -0.589202 0.563188 -1.251918 + 13 6 0 0.502481 -0.098334 1.818313 + 14 1 0 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3 4 5 + 1 C 0.000000 + 2 C 1.540294 0.000000 + 3 O 2.338909 1.225838 0.000000 + 4 O 2.429421 1.273081 2.225351 0.000000 + 5 H 2.793811 2.313955 3.457230 1.344422 0.000000 + 6 H 1.091752 2.129256 2.516172 3.181444 3.695994 + 7 N 1.473538 2.562186 3.633357 2.839469 2.493852 + 8 C 2.449473 3.185918 4.236235 3.220959 2.778374 + 9 C 3.726265 4.415302 5.528385 4.187901 3.381185 + 10 H 4.101287 4.940446 6.100742 4.704123 3.721107 + 11 O 3.986211 3.991553 5.169418 3.176762 2.025246 + 12 N 3.472075 3.358731 4.547436 2.483984 1.144228 + 13 C 2.434675 3.706407 4.701414 3.997141 3.444151 + 14 H 3.081672 4.057940 5.127129 4.073292 3.268736 + 15 H 3.241885 4.585104 5.570117 4.863343 4.231730 + 16 C 2.393699 3.760911 4.443746 4.422350 4.259628 + 17 H 3.365087 4.587305 5.231926 5.161197 4.905315 + 18 H 2.771076 4.259480 4.797445 5.082561 5.035680 + 19 C 1.529491 2.533566 3.042410 3.375674 3.612740 + 20 H 2.175868 2.953573 3.024060 4.005205 4.498696 + 21 C 4.117223 4.228965 5.389725 3.493154 2.233834 + 22 C 5.127811 5.469621 6.662995 4.786259 3.476683 + 23 C 6.038736 6.463041 7.606383 5.859338 4.617997 + 24 C 6.116853 6.459101 7.492397 5.928474 4.851040 + 25 C 5.303333 5.451951 6.389805 4.945942 4.056847 + 26 C 4.225516 4.214908 5.217888 3.601016 2.680360 + 27 H 5.448937 5.832359 7.054456 5.129161 3.800010 + 28 H 6.922048 7.437175 8.600673 6.844250 5.570435 + 29 H 7.043071 7.431371 8.421292 6.949565 5.912242 + 30 H 5.752152 5.822038 6.611105 5.412570 4.729676 + 31 H 3.831500 3.534194 4.401711 2.952754 2.398663 + 32 H 2.154624 2.621693 3.187770 3.160657 3.306689 + 33 C 4.950156 5.445410 6.479032 5.115712 4.381446 + 34 H 5.496409 6.175223 7.150054 6.005758 5.341084 + 35 H 4.938578 5.191395 6.119886 4.838516 4.318749 + 36 H 5.715897 6.106092 7.197917 5.585599 4.672928 + 37 H 2.587999 2.968740 3.849763 3.059902 2.987661 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.096913 0.000000 + 8 C 2.698870 1.336521 0.000000 + 9 C 4.035174 2.379831 1.367859 0.000000 + 10 H 4.539588 2.633093 2.111661 1.083623 0.000000 + 11 O 4.672395 2.953892 2.459323 2.146185 2.466918 + 12 N 4.366167 2.678486 2.769981 2.891176 3.012648 + 13 C 3.039403 1.475614 2.473752 2.969853 2.655377 + 14 H 3.896911 2.123522 3.043177 3.265593 2.730008 + 15 H 3.594431 2.107240 2.609897 2.747268 2.266830 + 16 C 2.832448 2.360737 3.571950 4.360777 4.154443 + 17 H 3.876027 3.295233 4.513756 5.144421 4.753525 + 18 H 2.783688 2.819909 3.813788 4.630639 4.505163 + 19 C 2.164661 2.356845 3.636345 4.722130 4.784423 + 20 H 2.401606 3.293132 4.482948 5.654952 5.780714 + 21 C 5.112937 3.262829 3.669530 3.597394 3.275539 + 22 C 6.037812 4.003346 4.202766 3.683934 3.041723 + 23 C 6.981333 4.996921 5.388912 4.891340 4.090179 + 24 C 7.128943 5.347691 6.018482 5.796545 5.064196 + 25 C 6.367997 4.822704 5.659477 5.741327 5.209353 + 26 C 5.306984 3.777301 4.544252 4.759735 4.439262 + 27 H 6.242825 4.167928 4.028119 3.196580 2.555656 + 28 H 7.807722 5.774791 6.044434 5.353230 4.450117 + 29 H 8.041455 6.308593 7.021423 6.771398 5.970728 + 30 H 6.812053 5.504630 6.467968 6.685991 6.187631 + 31 H 4.918249 3.762272 4.623148 5.112007 4.987379 + 32 H 3.038440 2.803044 4.095423 5.064137 5.041124 + 33 C 5.092007 3.749754 2.508327 1.488981 2.215721 + 34 H 5.475932 4.305939 3.095005 2.147375 2.673021 + 35 H 4.989924 3.978965 2.661926 2.138469 3.090755 + 36 H 5.995175 4.445890 3.323693 2.125755 2.496216 + 37 H 2.572896 2.053747 1.085277 2.126619 3.075982 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.234643 0.000000 + 13 C 3.716344 3.325013 0.000000 + 14 H 3.500667 2.929187 1.091966 0.000000 + 15 H 4.030886 3.937357 1.088556 1.770020 0.000000 + 16 C 5.034035 4.448597 1.525017 2.168075 2.197447 + 17 H 5.685891 4.995534 2.177258 2.393370 2.741647 + 18 H 5.669848 5.251889 2.157455 3.036431 2.400595 + 19 C 4.934162 4.172911 2.387302 2.863390 3.328625 + 20 H 5.930251 5.175655 3.363635 3.904774 4.198561 + 21 C 2.283557 1.400659 3.290221 2.479469 3.904414 + 22 C 2.743605 2.434683 3.713223 2.820570 3.989172 + 23 C 4.126579 3.686803 4.364813 3.331075 4.607099 + 24 C 4.918368 4.162260 4.630720 3.539071 5.091489 + 25 C 4.676447 3.657762 4.307632 3.286444 5.032020 + 26 C 3.522669 2.390231 3.637971 2.758716 4.469749 + 27 H 2.460813 2.669105 4.020252 3.328379 4.065774 + 28 H 4.800658 4.567660 5.052129 4.080808 5.092199 + 29 H 5.981315 5.243846 5.456623 4.380856 5.854781 + 30 H 5.624367 4.524870 4.963897 4.015846 5.762383 + 31 H 3.824480 2.592021 3.882048 3.222973 4.854319 + 32 H 4.839475 3.867000 2.761241 2.817227 3.821337 + 33 C 2.793177 3.879124 4.441472 4.732996 4.100815 + 34 H 3.837557 4.864004 4.838435 5.256302 4.280903 + 35 H 2.954648 4.036842 4.960807 5.317398 4.780093 + 36 H 2.780860 3.964422 5.004575 5.078388 4.675908 + 37 H 2.881643 3.258817 3.405091 4.019298 3.604413 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087867 0.000000 + 18 H 1.090702 1.769839 0.000000 + 19 C 1.525424 2.194609 2.158777 0.000000 + 20 H 2.204190 2.707791 2.459026 1.085884 0.000000 + 21 C 4.372054 4.620432 5.311974 4.345497 5.391387 + 22 C 4.969316 5.098674 5.828095 5.310160 6.385557 + 23 C 5.413982 5.260626 6.311587 5.903984 6.934862 + 24 C 5.339266 4.989572 6.333100 5.690833 6.627514 + 25 C 4.799368 4.514611 5.870369 4.813229 5.685430 + 26 C 4.277967 4.309393 5.335864 4.045689 4.982826 + 27 H 5.437726 5.695790 6.166624 5.856601 6.942223 + 28 H 6.147727 5.950270 6.961765 6.800244 7.831506 + 29 H 6.030461 5.519679 6.996373 6.469359 7.343462 + 30 H 5.161572 4.738475 6.238305 5.046907 5.771919 + 31 H 4.260798 4.383707 5.306517 3.648497 4.463729 + 32 H 2.161953 2.450293 3.053968 1.093541 1.768286 + 33 C 5.794844 6.606803 5.954784 6.102576 6.979064 + 34 H 6.119640 6.927736 6.104923 6.597550 7.415002 + 35 H 6.198700 7.099424 6.343254 6.264019 7.064650 + 36 H 6.455021 7.168091 6.728872 6.789365 7.734000 + 37 H 4.262126 5.278927 4.401909 4.026654 4.712542 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.392856 0.000000 + 23 C 2.392787 1.386565 0.000000 + 24 C 2.762408 2.409675 1.389839 0.000000 + 25 C 2.396370 2.792401 2.411929 1.392635 0.000000 + 26 C 1.395770 2.430007 2.785593 2.405278 1.382940 + 27 H 2.145196 1.080907 2.157274 3.397285 3.873052 + 28 H 3.374848 2.138579 1.081759 2.145871 3.391675 + 29 H 3.844053 3.387545 2.145036 1.081648 2.147340 + 30 H 3.378544 3.873952 3.392136 2.149942 1.081566 + 31 H 2.146768 3.403119 3.868513 3.396139 2.155185 + 32 H 3.841292 4.913382 5.400309 5.000195 3.965068 + 33 C 4.716158 4.651257 5.893002 6.950412 6.990607 + 34 H 5.603850 5.424877 6.564306 7.653758 7.778250 + 35 H 5.114580 5.281871 6.603451 7.579485 7.459400 + 36 H 4.657197 4.367199 5.575247 6.750075 6.937249 + 37 H 4.395732 5.068275 6.318144 6.912187 6.434129 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.403352 0.000000 + 28 H 3.867340 2.484219 0.000000 + 29 H 3.383590 4.290863 2.469991 0.000000 + 30 H 2.136693 4.954580 4.284965 2.475011 0.000000 + 31 H 1.083135 4.284483 4.950271 4.290505 2.482912 + 32 H 3.248793 5.616117 6.370634 5.761160 4.086762 + 33 C 5.989344 3.901182 6.207744 7.916636 7.977746 + 34 H 6.852065 4.643761 6.771476 8.566339 8.761908 + 35 H 6.326767 4.607538 7.018111 8.594087 8.403609 + 36 H 6.020172 3.457527 5.773186 7.685360 7.974452 + 37 H 5.211727 4.866152 7.008396 7.942815 7.192383 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.736819 0.000000 + 33 C 6.341935 6.470892 0.000000 + 34 H 7.233653 7.092114 1.092580 0.000000 + 35 H 6.520017 6.642512 1.089828 1.768626 0.000000 + 36 H 6.492763 7.021971 1.091067 1.758697 1.768711 + 37 H 5.113786 4.532393 2.737642 3.316355 2.446390 + 36 37 + 36 H 0.000000 + 37 H 3.639216 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.200368 -0.755199 0.420067 + 2 6 0 2.426957 -1.016787 -1.080845 + 3 8 0 3.420699 -1.683746 -1.346027 + 4 8 0 1.585083 -0.565534 -1.922482 + 5 1 0 0.416539 0.009835 -1.589425 + 6 1 0 3.164899 -0.458851 0.836935 + 7 7 0 1.200622 0.271397 0.763466 + 8 6 0 1.410714 1.562472 0.489107 + 9 6 0 0.460639 2.531032 0.663135 + 10 1 0 -0.429549 2.285794 1.230288 + 11 8 0 -0.360543 1.837926 -1.194652 + 12 7 0 -0.502801 0.614138 -1.274956 + 13 6 0 0.311170 -0.188379 1.847403 + 14 1 0 -0.681931 -0.422914 1.458644 + 15 1 0 0.213247 0.595155 2.596696 + 16 6 0 0.998080 -1.444979 2.371605 + 17 1 0 0.287644 -2.136405 2.819560 + 18 1 0 1.744624 -1.177787 3.120545 + 19 6 0 1.680367 -2.007059 1.128436 + 20 1 0 2.483739 -2.705905 1.341395 + 21 6 0 -1.664094 0.010232 -0.776418 + 22 6 0 -2.663286 0.761479 -0.162177 + 23 6 0 -3.775980 0.107275 0.344274 + 24 6 0 -3.891663 -1.273355 0.234146 + 25 6 0 -2.888126 -2.012775 -0.386826 + 26 6 0 -1.768238 -1.376933 -0.890887 + 27 1 0 -2.564640 1.836096 -0.100325 + 28 1 0 -4.559455 0.678991 0.823345 + 29 1 0 -4.765428 -1.774641 0.628112 + 30 1 0 -2.981106 -3.086579 -0.476739 + 31 1 0 -0.973872 -1.932802 -1.373769 + 32 1 0 0.947344 -2.506652 0.488971 + 33 6 0 0.686292 3.956066 0.295134 + 34 1 0 0.983770 4.553536 1.160158 + 35 1 0 1.461380 4.046782 -0.465611 + 36 1 0 -0.234252 4.390265 -0.097928 + 37 1 0 2.301177 1.779620 -0.092055 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4807568 0.3347252 0.2714314 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1531.8550689190 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1531.8523412333 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1531.8449647928 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45925 LenP2D= 93822. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.37D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999908 0.012039 -0.001044 0.006191 Ang= 1.56 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20373708. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 117. + Iteration 1 A*A^-1 deviation from orthogonality is 4.73D-15 for 1927 676. + Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 117. + Iteration 1 A^-1*A deviation from orthogonality is 8.01D-15 for 1724 1689. + Error on total polarization charges = 0.04347 + SCF Done: E(RM062X) = -879.403776047 A.U. after 13 cycles + NFock= 13 Conv=0.83D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.63 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45925 LenP2D= 93822. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000236197 0.001493846 0.000242107 + 2 6 0.001386222 0.000644366 -0.000527089 + 3 8 -0.000337903 0.000204057 0.000131997 + 4 8 0.000354200 -0.001817136 -0.000650932 + 5 1 0.002921301 -0.000627871 -0.000340210 + 6 1 0.000124465 0.000032532 0.000046249 + 7 7 0.001757758 -0.000751291 0.002172392 + 8 6 -0.000926933 -0.002404706 -0.003050457 + 9 6 -0.000597175 0.000943723 0.001783079 + 10 1 0.000348522 0.000747987 0.001165097 + 11 8 0.000253970 0.004149949 -0.001650178 + 12 7 -0.003610822 -0.002510692 0.002140995 + 13 6 -0.000887646 0.000082983 -0.000976522 + 14 1 0.000025861 0.000264753 -0.000142752 + 15 1 -0.000106438 0.000188984 -0.000314392 + 16 6 0.000388190 -0.000373120 -0.000170779 + 17 1 0.000104852 0.000058749 0.000076118 + 18 1 0.000079821 0.000005596 -0.000055659 + 19 6 -0.001448847 -0.000046577 -0.000571235 + 20 1 0.000127517 -0.000074168 -0.000010642 + 21 6 -0.000671024 0.000168171 0.000030033 + 22 6 -0.000283672 -0.000374392 0.000010121 + 23 6 0.000030528 0.000074978 -0.000061920 + 24 6 0.000078759 -0.000126730 0.000018033 + 25 6 -0.000188055 0.000037895 0.000173618 + 26 6 0.000372027 0.000756717 -0.000020703 + 27 1 0.000087441 -0.000001860 0.000069072 + 28 1 -0.000043999 -0.000056315 -0.000015900 + 29 1 0.000024801 -0.000008985 0.000023126 + 30 1 -0.000001960 0.000003151 0.000085314 + 31 1 -0.000025638 -0.000023645 -0.000122458 + 32 1 0.000180549 0.000067888 0.000383089 + 33 6 -0.000406333 -0.000463150 -0.000441210 + 34 1 -0.000449589 -0.000124087 0.000286132 + 35 1 0.000382100 -0.000087789 0.000244980 + 36 1 0.000188106 0.000027514 -0.000354937 + 37 1 0.000532847 -0.000081322 0.000396422 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004149949 RMS 0.000953832 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004519308 RMS 0.000839089 + Search for a saddle point. + Step number 22 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 20 21 22 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 + Eigenvalues --- -0.24448 0.00144 0.00291 0.00487 0.00954 + Eigenvalues --- 0.01221 0.01510 0.01689 0.01786 0.01865 + Eigenvalues --- 0.01905 0.01980 0.02149 0.02226 0.02334 + Eigenvalues --- 0.02377 0.02420 0.02612 0.02747 0.02886 + Eigenvalues --- 0.02913 0.03293 0.03664 0.03855 0.04020 + Eigenvalues --- 0.04240 0.04357 0.04563 0.04979 0.05099 + Eigenvalues --- 0.05444 0.05551 0.05649 0.05738 0.05861 + Eigenvalues --- 0.06158 0.06858 0.07140 0.07466 0.08757 + Eigenvalues --- 0.09427 0.09711 0.10465 0.10625 0.10918 + Eigenvalues --- 0.11307 0.11932 0.12062 0.12332 0.12902 + Eigenvalues --- 0.13691 0.14423 0.14721 0.15526 0.16066 + Eigenvalues --- 0.17390 0.18127 0.18595 0.18913 0.19361 + Eigenvalues --- 0.20237 0.21149 0.21678 0.21988 0.22706 + Eigenvalues --- 0.24353 0.24433 0.27205 0.27617 0.27795 + Eigenvalues --- 0.29040 0.30089 0.30505 0.31841 0.32712 + Eigenvalues --- 0.32839 0.32857 0.33162 0.33190 0.33492 + Eigenvalues --- 0.33654 0.33830 0.34132 0.34282 0.34421 + Eigenvalues --- 0.35423 0.35532 0.35570 0.35711 0.35725 + Eigenvalues --- 0.35758 0.36622 0.38072 0.41079 0.42670 + Eigenvalues --- 0.45101 0.45755 0.47205 0.50674 0.52019 + Eigenvalues --- 0.54345 0.62998 0.79065 1.21542 2.78350 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 D24 R9 + 1 -0.40716 -0.37326 -0.25915 0.23409 0.23107 + D26 R8 D39 A10 A2 + 1 0.20847 0.18211 0.17524 0.15883 0.14130 + RFO step: Lambda0=2.484624447D-06 Lambda=-9.16854867D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.04787724 RMS(Int)= 0.00229592 + Iteration 2 RMS(Cart)= 0.00292265 RMS(Int)= 0.00004075 + Iteration 3 RMS(Cart)= 0.00000830 RMS(Int)= 0.00004028 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004028 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91073 0.00061 0.00000 0.00091 0.00091 2.91165 + R2 2.06311 0.00013 0.00000 -0.00030 -0.00030 2.06282 + R3 2.78458 -0.00084 0.00000 -0.00494 -0.00491 2.77968 + R4 2.89032 0.00040 0.00000 0.00194 0.00191 2.89223 + R5 2.31650 -0.00042 0.00000 -0.00135 -0.00135 2.31515 + R6 2.40577 0.00060 0.00000 0.00150 0.00150 2.40727 + R7 2.54059 0.00160 0.00000 -0.00034 -0.00034 2.54025 + R8 2.16228 0.00452 0.00000 0.01841 0.01841 2.18068 + R9 2.52566 -0.00149 0.00000 -0.00572 -0.00572 2.51994 + R10 2.78851 -0.00097 0.00000 -0.00354 -0.00350 2.78501 + R11 2.58488 0.00151 0.00000 0.00537 0.00537 2.59025 + R12 2.05088 0.00015 0.00000 0.00024 0.00024 2.05111 + R13 2.04775 0.00024 0.00000 0.00043 0.00043 2.04818 + R14 2.81377 -0.00057 0.00000 -0.00265 -0.00265 2.81112 + R15 2.33314 0.00411 0.00000 0.00975 0.00975 2.34289 + R16 2.64686 0.00035 0.00000 -0.00183 -0.00183 2.64503 + R17 2.06352 -0.00005 0.00000 -0.00100 -0.00100 2.06251 + R18 2.05707 -0.00007 0.00000 0.00036 0.00036 2.05744 + R19 2.88186 -0.00012 0.00000 0.00169 0.00167 2.88354 + R20 2.05577 -0.00006 0.00000 -0.00027 -0.00027 2.05550 + R21 2.06113 0.00002 0.00000 -0.00016 -0.00016 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+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.321321 -0.615522 0.269155 + 2 6 0 2.465397 -0.887835 -1.240509 + 3 8 0 3.496392 -1.462407 -1.568901 + 4 8 0 1.519737 -0.546737 -2.022901 + 5 1 0 0.352678 -0.029979 -1.601093 + 6 1 0 3.295933 -0.278094 0.626723 + 7 7 0 1.300485 0.366731 0.665062 + 8 6 0 1.402031 1.650760 0.319857 + 9 6 0 0.419152 2.578248 0.549066 + 10 1 0 -0.400244 2.318384 1.209213 + 11 8 0 -0.486900 1.780839 -1.227495 + 12 7 0 -0.583885 0.545025 -1.249153 + 13 6 0 0.507756 -0.104548 1.814609 + 14 1 0 -0.505905 -0.365095 1.505039 + 15 1 0 0.447478 0.685620 2.561185 + 16 6 0 1.267358 -1.337653 2.295058 + 17 1 0 0.609501 -2.050801 2.786781 + 18 1 0 2.049910 -1.044949 2.996045 + 19 6 0 1.889967 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2.502708 3.201179 3.699658 + 7 N 1.470942 2.561671 3.627443 2.847392 2.488207 + 8 C 2.446160 3.163851 4.200662 3.214244 2.759723 + 9 C 3.727837 4.404933 5.502916 4.194262 3.380895 + 10 H 4.110770 4.949028 6.098858 4.726712 3.738920 + 11 O 3.983543 3.979704 5.147991 3.174409 2.030648 + 12 N 3.477406 3.369166 4.558583 2.493162 1.153968 + 13 C 2.436912 3.712093 4.714219 3.993259 3.420033 + 14 H 3.095696 4.079207 5.164454 4.072172 3.239989 + 15 H 3.233830 4.582645 5.564846 4.866445 4.224408 + 16 C 2.395119 3.760036 4.462549 4.397046 4.210302 + 17 H 3.365827 4.584310 5.258547 5.120916 4.837676 + 18 H 2.773806 4.259778 4.806800 5.071402 5.004442 + 19 C 1.530503 2.529298 3.069682 3.337080 3.553259 + 20 H 2.176616 2.947191 3.052887 3.965864 4.441767 + 21 C 4.137367 4.265499 5.437565 3.516642 2.248411 + 22 C 5.149557 5.501323 6.703862 4.806758 3.490532 + 23 C 6.062756 6.505034 7.665967 5.884462 4.631883 + 24 C 6.140733 6.513149 7.574679 5.959255 4.864894 + 25 C 5.325795 5.512561 6.483939 4.979576 4.069490 + 26 C 4.247473 4.271231 5.299858 3.633955 2.693525 + 27 H 5.466986 5.850465 7.073702 5.142621 3.812053 + 28 H 6.946416 7.475793 8.654926 6.867550 5.584035 + 29 H 7.066549 7.488051 8.510596 6.981138 5.925656 + 30 H 5.772746 5.888854 6.720919 5.448003 4.740679 + 31 H 3.852597 3.598382 4.496871 2.989251 2.408894 + 32 H 2.155389 2.616977 3.230019 3.098333 3.220958 + 33 C 4.945787 5.419560 6.430097 5.111197 4.375509 + 34 H 5.553012 6.212923 7.176046 6.048489 5.353175 + 35 H 4.912774 5.165757 6.055321 4.871788 4.372175 + 36 H 5.669289 6.008705 7.076507 5.490483 4.586704 + 37 H 2.584406 2.934676 3.793298 3.050062 2.970332 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.097399 0.000000 + 8 C 2.720572 1.333495 0.000000 + 9 C 4.054700 2.383487 1.370701 0.000000 + 10 H 4.554417 2.645285 2.117751 1.083851 0.000000 + 11 O 4.689046 2.962468 2.445256 2.147781 2.496800 + 12 N 4.387417 2.691999 2.761939 2.893730 3.036790 + 13 C 3.035641 1.473764 2.472876 2.967632 2.657361 + 14 H 3.902946 2.122305 3.018038 3.229998 2.701803 + 15 H 3.575554 2.103471 2.620347 2.762510 2.283063 + 16 C 2.832159 2.358582 3.584713 4.370609 4.162519 + 17 H 3.876243 3.289925 4.518337 5.145065 4.753744 + 18 H 2.784660 2.826298 3.853385 4.666330 4.528580 + 19 C 2.167312 2.350232 3.632657 4.718987 4.787838 + 20 H 2.405969 3.288794 4.488885 5.660234 5.788165 + 21 C 5.137489 3.282792 3.660711 3.587316 3.285369 + 22 C 6.061517 4.025282 4.193939 3.668477 3.047402 + 23 C 7.001131 5.015505 5.377442 4.869426 4.082278 + 24 C 7.144530 5.361121 6.004619 5.772802 5.050517 + 25 C 6.383172 4.833178 5.645856 5.721179 5.199103 + 26 C 5.327774 3.790891 4.533775 4.746669 4.439190 + 27 H 6.266707 4.190291 4.020729 3.183855 2.570493 + 28 H 7.827328 5.794103 6.033602 5.330134 4.440289 + 29 H 8.053709 6.319644 7.006030 6.744657 5.951900 + 30 H 6.822938 5.510624 6.453257 6.665013 6.174273 + 31 H 4.940852 3.773932 4.615939 5.104919 4.991586 + 32 H 3.040889 2.791685 4.070345 5.040797 5.033328 + 33 C 5.112454 3.748615 2.507126 1.487580 2.213127 + 34 H 5.575110 4.341100 3.147952 2.143410 2.613350 + 35 H 4.968540 3.962631 2.638164 2.138413 3.097693 + 36 H 5.979055 4.421546 3.289156 2.125183 2.539428 + 37 H 2.605656 2.050749 1.085401 2.129144 3.080878 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.239803 0.000000 + 13 C 3.714622 3.316664 0.000000 + 14 H 3.474498 2.901720 1.091434 0.000000 + 15 H 4.052981 3.949956 1.088749 1.768724 0.000000 + 16 C 5.021035 4.419617 1.525901 2.171281 2.199240 + 17 H 5.656674 4.944820 2.177928 2.393448 2.750480 + 18 H 5.679681 5.242767 2.158329 3.036032 2.398283 + 19 C 4.907456 4.138375 2.389741 2.877848 3.326862 + 20 H 5.907237 5.143481 3.365106 3.918086 4.194311 + 21 C 2.285035 1.399692 3.287053 2.461136 3.917663 + 22 C 2.746075 2.436597 3.722250 2.811836 4.016727 + 23 C 4.128955 3.687892 4.369498 3.327456 4.624251 + 24 C 4.920966 4.162253 4.621526 3.531757 5.088135 + 25 C 4.678307 3.655863 4.287794 3.272187 5.017378 + 26 C 3.523924 2.387263 3.620054 2.739281 4.461955 + 27 H 2.462938 2.672304 4.037201 3.320883 4.107076 + 28 H 4.803035 4.569435 5.063286 4.082305 5.116960 + 29 H 5.983896 5.243788 5.445628 4.375908 5.846327 + 30 H 5.626077 4.522309 4.936611 4.001294 5.736501 + 31 H 3.825332 2.587764 3.859519 3.203740 4.840841 + 32 H 4.787528 3.806142 2.765036 2.837088 3.824556 + 33 C 2.779667 3.871684 4.439912 4.694692 4.119894 + 34 H 3.810317 4.848068 4.847917 5.204973 4.298085 + 35 H 3.024763 4.103176 4.941791 5.290349 4.761645 + 36 H 2.686233 3.883653 5.009727 5.041236 4.734985 + 37 H 2.860792 3.250903 3.405629 3.998698 3.611982 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087726 0.000000 + 18 H 1.090617 1.769268 0.000000 + 19 C 1.525447 2.194137 2.158175 0.000000 + 20 H 2.203601 2.707629 2.455992 1.086214 0.000000 + 21 C 4.345061 4.568249 5.296867 4.326962 5.371813 + 22 C 4.960583 5.070264 5.828330 5.306743 6.380693 + 23 C 5.399851 5.226505 6.298263 5.904896 6.932109 + 24 C 5.303256 4.925442 6.291952 5.683870 6.614113 + 25 C 4.744070 4.422471 5.812581 4.792305 5.657062 + 26 C 4.225939 4.223334 5.290525 4.017102 4.950137 + 27 H 5.442746 5.685821 6.185300 5.856774 6.942851 + 28 H 6.145060 5.933095 6.959095 6.808467 7.836746 + 29 H 5.992750 5.455100 6.947937 6.464827 7.331336 + 30 H 5.092413 4.627222 6.161665 5.019669 5.734227 + 31 H 4.198485 4.285421 5.252824 3.606537 4.417303 + 32 H 2.161159 2.448260 3.052300 1.092840 1.768645 + 33 C 5.809165 6.612346 6.002180 6.097171 6.984879 + 34 H 6.170532 6.959055 6.203187 6.644623 7.486757 + 35 H 6.183341 7.081944 6.340873 6.239464 7.042682 + 36 H 6.465074 7.173755 6.782039 6.749861 7.702687 + 37 H 4.279030 5.287709 4.448921 4.025308 4.723454 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393064 0.000000 + 23 C 2.393443 1.386583 0.000000 + 24 C 2.763653 2.409862 1.389803 0.000000 + 25 C 2.396948 2.791854 2.411305 1.392482 0.000000 + 26 C 1.395471 2.429011 2.784842 2.405376 1.383126 + 27 H 2.144933 1.080916 2.157373 3.397492 3.872547 + 28 H 3.375445 2.138682 1.081771 2.145596 3.391026 + 29 H 3.845283 3.387818 2.145230 1.081631 2.147351 + 30 H 3.379021 3.873423 3.391520 2.149578 1.081581 + 31 H 2.146203 3.402276 3.867835 3.396112 2.155175 + 32 H 3.807276 4.899777 5.401042 5.001343 3.950468 + 33 C 4.694980 4.621334 5.857936 6.916804 6.963013 + 34 H 5.548197 5.327817 6.449544 7.553589 7.707520 + 35 H 5.165659 5.324728 6.636807 7.612701 7.498105 + 36 H 4.588824 4.319967 5.540271 6.706904 6.879151 + 37 H 4.388719 5.057904 6.307069 6.902612 6.427518 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402315 0.000000 + 28 H 3.866599 2.484469 0.000000 + 29 H 3.383782 4.291201 2.469933 0.000000 + 30 H 2.137049 4.954102 4.284281 2.474740 0.000000 + 31 H 1.083201 4.283557 4.949601 4.290535 2.483044 + 32 H 3.211293 5.601693 6.379362 5.770636 4.072492 + 33 C 5.968705 3.869469 6.169312 7.880061 7.950809 + 34 H 6.805527 4.530923 6.635282 8.455509 8.697722 + 35 H 6.373511 4.650762 7.045426 8.622511 8.440811 + 36 H 5.951072 3.418204 5.754068 7.648488 7.914347 + 37 H 5.207811 4.852957 6.995939 7.932103 7.186662 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.676300 0.000000 + 33 C 6.328810 6.439436 0.000000 + 34 H 7.214494 7.101607 1.092333 0.000000 + 35 H 6.570798 6.610591 1.089574 1.770565 0.000000 + 36 H 6.416335 6.945707 1.091949 1.758378 1.768765 + 37 H 5.115130 4.505839 2.733925 3.400377 2.409116 + 36 37 + 36 H 0.000000 + 37 H 3.575995 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.212892 -0.750538 0.438271 + 2 6 0 2.478993 -0.964979 -1.064128 + 3 8 0 3.509754 -1.572350 -1.327863 + 4 8 0 1.622045 -0.547473 -1.909164 + 5 1 0 0.445115 0.004555 -1.566982 + 6 1 0 3.165289 -0.474188 0.894508 + 7 7 0 1.203565 0.260373 0.788965 + 8 6 0 1.389911 1.551787 0.513765 + 9 6 0 0.430858 2.513350 0.699336 + 10 1 0 -0.454321 2.264045 1.272955 + 11 8 0 -0.346631 1.834923 -1.184334 + 12 7 0 -0.493751 0.606976 -1.271580 + 13 6 0 0.292399 -0.221920 1.842125 + 14 1 0 -0.699860 -0.421765 1.433820 + 15 1 0 0.199586 0.537821 2.616433 + 16 6 0 0.953138 -1.508225 2.329177 + 17 1 0 0.224425 -2.210274 2.728241 + 18 1 0 1.681958 -1.282158 3.108382 + 19 6 0 1.663637 -2.025632 1.082394 + 20 1 0 2.456116 -2.739149 1.289110 + 21 6 0 -1.664336 0.010475 -0.788824 + 22 6 0 -2.669412 0.763288 -0.185729 + 23 6 0 -3.787014 0.111027 0.312402 + 24 6 0 -3.901477 -1.270093 0.207731 + 25 6 0 -2.892794 -2.011159 -0.402502 + 26 6 0 -1.769207 -1.376570 -0.900384 + 27 1 0 -2.569607 1.837811 -0.123942 + 28 1 0 -4.574995 0.684433 0.781998 + 29 1 0 -4.777896 -1.770207 0.597221 + 30 1 0 -2.984620 -3.085398 -0.488491 + 31 1 0 -0.972281 -1.933956 -1.377410 + 32 1 0 0.944124 -2.492617 0.405249 + 33 6 0 0.646625 3.939568 0.335687 + 34 1 0 0.792639 4.560163 1.222667 + 35 1 0 1.514784 4.054051 -0.312669 + 36 1 0 -0.228397 4.327492 -0.189864 + 37 1 0 2.282612 1.784821 -0.057966 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4864573 0.3326661 0.2704709 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1531.9951774101 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1531.9924523284 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1531.9851038471 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45947 LenP2D= 93867. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.36D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999962 -0.006738 0.004943 -0.002633 Ang= -1.00 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20420643. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 924. + Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1471 955. + Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 107. + Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1193 1015. + Error on total polarization charges = 0.04330 + SCF Done: E(RM062X) = -879.404340233 A.U. after 13 cycles + NFock= 13 Conv=0.43D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.61 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45947 LenP2D= 93867. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000129293 -0.000296001 0.000404123 + 2 6 0.000897951 0.000947774 -0.000194372 + 3 8 -0.000063760 -0.000171573 -0.000103105 + 4 8 -0.001084151 -0.000621133 0.000813086 + 5 1 0.001367409 -0.000555090 -0.001172915 + 6 1 0.000020040 -0.000000204 0.000065005 + 7 7 0.000233192 0.000071957 0.000133540 + 8 6 -0.000241223 0.000239877 -0.000385080 + 9 6 0.000533672 -0.000140381 0.000280133 + 10 1 0.000121931 0.000125940 0.000264795 + 11 8 -0.000351493 -0.001321387 -0.000161808 + 12 7 -0.000989284 0.001550810 0.000627187 + 13 6 -0.000215869 -0.000040545 -0.000297065 + 14 1 -0.000067537 0.000079337 -0.000107708 + 15 1 -0.000065451 -0.000021106 0.000037996 + 16 6 0.000242720 -0.000016220 0.000025257 + 17 1 0.000045985 -0.000010503 0.000097387 + 18 1 0.000015666 0.000019345 -0.000036790 + 19 6 -0.000410442 0.000070502 -0.000192222 + 20 1 -0.000027644 -0.000076799 -0.000027484 + 21 6 0.000078190 -0.000058354 -0.000095110 + 22 6 -0.000038925 0.000082721 -0.000046909 + 23 6 0.000013042 0.000053267 -0.000008148 + 24 6 0.000049183 -0.000005166 -0.000018411 + 25 6 0.000015672 -0.000021302 -0.000022355 + 26 6 0.000012555 0.000013982 -0.000046565 + 27 1 0.000013275 0.000012385 0.000012444 + 28 1 0.000009399 -0.000008493 0.000004809 + 29 1 0.000003891 0.000000482 0.000005586 + 30 1 0.000006285 0.000002842 0.000014669 + 31 1 0.000011074 0.000005923 0.000023409 + 32 1 0.000012934 -0.000018252 0.000024545 + 33 6 -0.000076577 -0.000010963 -0.000038062 + 34 1 -0.000139956 0.000039595 0.000031694 + 35 1 0.000109057 -0.000027510 0.000134755 + 36 1 0.000058015 0.000012027 -0.000118839 + 37 1 0.000030465 0.000092212 0.000072529 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001550810 RMS 0.000366668 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002180351 RMS 0.000336379 + Search for a saddle point. + Step number 23 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 21 22 23 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 + Eigenvalues --- -0.24625 0.00131 0.00289 0.00512 0.00945 + Eigenvalues --- 0.01217 0.01532 0.01689 0.01787 0.01873 + Eigenvalues --- 0.01910 0.01980 0.02153 0.02226 0.02334 + Eigenvalues --- 0.02377 0.02420 0.02612 0.02750 0.02886 + Eigenvalues --- 0.02913 0.03292 0.03662 0.03854 0.04020 + Eigenvalues --- 0.04239 0.04356 0.04568 0.04975 0.05098 + Eigenvalues --- 0.05447 0.05552 0.05649 0.05749 0.05863 + Eigenvalues --- 0.06158 0.06859 0.07141 0.07467 0.08760 + Eigenvalues --- 0.09427 0.09713 0.10465 0.10628 0.10918 + Eigenvalues --- 0.11307 0.11932 0.12062 0.12332 0.12907 + Eigenvalues --- 0.13694 0.14427 0.14724 0.15553 0.16070 + Eigenvalues --- 0.17422 0.18129 0.18699 0.18913 0.19367 + Eigenvalues --- 0.20232 0.21145 0.21677 0.21994 0.22703 + Eigenvalues --- 0.24346 0.24420 0.27193 0.27607 0.27793 + Eigenvalues --- 0.29034 0.30087 0.30503 0.31842 0.32712 + Eigenvalues --- 0.32837 0.32857 0.33162 0.33189 0.33492 + Eigenvalues --- 0.33656 0.33829 0.34132 0.34282 0.34420 + Eigenvalues --- 0.35423 0.35533 0.35570 0.35711 0.35725 + Eigenvalues --- 0.35758 0.36622 0.38078 0.41079 0.42670 + Eigenvalues --- 0.45102 0.45757 0.47208 0.50674 0.52027 + Eigenvalues --- 0.54346 0.63017 0.79065 1.21605 2.78389 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D24 + 1 -0.40680 -0.37831 -0.25889 0.23096 0.22929 + D26 R8 D39 A10 A2 + 1 0.20908 0.18597 0.17544 0.15668 0.14137 + RFO step: Lambda0=3.887644166D-05 Lambda=-2.29987695D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.03931286 RMS(Int)= 0.00115474 + Iteration 2 RMS(Cart)= 0.00175717 RMS(Int)= 0.00003713 + Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00003710 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003710 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91165 0.00036 0.00000 0.00065 0.00065 2.91229 + R2 2.06282 0.00004 0.00000 -0.00025 -0.00025 2.06257 + R3 2.77968 -0.00002 0.00000 -0.00009 -0.00005 2.77962 + R4 2.89223 -0.00005 0.00000 0.00000 -0.00000 2.89223 + R5 2.31515 0.00005 0.00000 -0.00078 -0.00078 2.31437 + R6 2.40727 0.00044 0.00000 0.00087 0.00087 2.40814 + R7 2.54025 -0.00055 0.00000 -0.02949 -0.02949 2.51076 + R8 2.18068 0.00119 0.00000 0.01330 0.01330 2.19399 + R9 2.51994 0.00029 0.00000 -0.00535 -0.00535 2.51459 + R10 2.78501 -0.00013 0.00000 0.00065 0.00068 2.78569 + R11 2.59025 -0.00032 0.00000 0.00491 0.00491 2.59516 + R12 2.05111 -0.00000 0.00000 -0.00011 -0.00011 2.05101 + R13 2.04818 0.00004 0.00000 0.00022 0.00022 2.04840 + R14 2.81112 0.00001 0.00000 -0.00083 -0.00083 2.81029 + R15 2.34289 -0.00135 0.00000 0.00373 0.00373 2.34662 + R16 2.64503 -0.00023 0.00000 -0.00222 -0.00222 2.64281 + R17 2.06251 0.00007 0.00000 -0.00009 -0.00009 2.06242 + R18 2.05744 0.00001 0.00000 0.00034 0.00034 2.05778 + R19 2.88354 0.00013 0.00000 -0.00064 -0.00066 2.88288 + R20 2.05550 0.00002 0.00000 0.00012 0.00012 2.05563 + R21 2.06097 -0.00001 0.00000 -0.00017 -0.00017 2.06080 + R22 2.88268 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+ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.323702 -0.616382 0.279472 + 2 6 0 2.481056 -0.863936 -1.233475 + 3 8 0 3.524346 -1.411185 -1.568114 + 4 8 0 1.523297 -0.545194 -2.011312 + 5 1 0 0.365105 -0.032078 -1.610587 + 6 1 0 3.299319 -0.309148 0.660356 + 7 7 0 1.315705 0.378358 0.676990 + 8 6 0 1.411221 1.655626 0.316251 + 9 6 0 0.415234 2.576243 0.531706 + 10 1 0 -0.393510 2.318135 1.205721 + 11 8 0 -0.479040 1.781356 -1.220788 + 12 7 0 -0.578250 0.544034 -1.255457 + 13 6 0 0.505067 -0.090094 1.815609 + 14 1 0 -0.516389 -0.309288 1.499850 + 15 1 0 0.470244 0.686344 2.578300 + 16 6 0 1.224772 -1.354697 2.273994 + 17 1 0 0.540667 -2.059668 2.741224 + 18 1 0 2.006520 -1.101874 2.991074 + 19 6 0 1.848195 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2.496238 3.216798 3.720694 + 7 N 1.470914 2.559534 3.622299 2.850090 2.510997 + 8 C 2.448673 3.145536 4.173903 3.205265 2.766841 + 9 C 3.728100 4.383870 5.474980 4.175897 3.375688 + 10 H 4.105188 4.933395 6.078781 4.714032 3.745742 + 11 O 3.981870 3.969874 5.132256 3.169718 2.037907 + 12 N 3.481939 3.367820 4.555428 2.484800 1.161008 + 13 C 2.438059 3.714872 4.723442 3.986130 3.429544 + 14 H 3.106405 4.094310 5.191736 4.067460 3.244795 + 15 H 3.227540 4.579996 5.560568 4.867252 4.251348 + 16 C 2.393925 3.757850 4.478061 4.371300 4.192651 + 17 H 3.364895 4.581825 5.281407 5.083876 4.804186 + 18 H 2.772922 4.257771 4.815150 5.056408 5.001399 + 19 C 1.530501 2.526257 3.093462 3.301769 3.520326 + 20 H 2.176238 2.943701 3.080758 3.930762 4.407196 + 21 C 4.130774 4.264130 5.440300 3.504964 2.253816 + 22 C 5.136530 5.494531 6.700449 4.794206 3.496367 + 23 C 6.041431 6.497782 7.665617 5.870727 4.637270 + 24 C 6.116440 6.509706 7.582389 5.946074 4.869825 + 25 C 5.305495 5.514262 6.498806 4.967618 4.073143 + 26 C 4.237182 4.276304 5.314848 3.623703 2.697820 + 27 H 5.457388 5.841043 7.063972 5.131164 3.818169 + 28 H 6.922889 7.465881 8.650939 6.853317 5.589409 + 29 H 7.038031 7.483657 8.518889 6.967418 5.930214 + 30 H 5.750467 5.892940 6.741520 5.436787 4.743135 + 31 H 3.848355 3.610628 4.520331 2.982040 2.411237 + 32 H 2.155664 2.612836 3.262505 3.042710 3.161114 + 33 C 4.950470 5.399645 6.398237 5.098721 4.371529 + 34 H 5.592909 6.230022 7.191029 6.060224 5.355204 + 35 H 4.917261 5.162407 6.029832 4.901816 4.416750 + 36 H 5.641081 5.936664 6.989693 5.415233 4.526881 + 37 H 2.593896 2.913858 3.757590 3.044653 2.973809 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.099445 0.000000 + 8 C 2.746573 1.330665 0.000000 + 9 C 4.081664 2.379633 1.373297 0.000000 + 10 H 4.564759 2.638883 2.118284 1.083966 0.000000 + 11 O 4.710086 2.964975 2.439546 2.121983 2.486643 + 12 N 4.408378 2.710879 2.768375 2.882852 3.039566 + 13 C 3.031574 1.474121 2.473202 2.960715 2.641775 + 14 H 3.906966 2.122858 2.996244 3.183004 2.646690 + 15 H 3.559941 2.103482 2.634732 2.786268 2.300606 + 16 C 2.828560 2.358426 3.595771 4.375296 4.153281 + 17 H 3.873564 3.287205 4.521258 5.137059 4.732401 + 18 H 2.780646 2.832542 3.887527 4.702045 4.543577 + 19 C 2.168535 2.347734 3.632076 4.709735 4.770254 + 20 H 2.408025 3.287844 4.496992 5.661592 5.777259 + 21 C 5.139259 3.292545 3.660699 3.571931 3.281959 + 22 C 6.056642 4.024505 4.188708 3.648743 3.037329 + 23 C 6.981221 5.007516 5.367317 4.847282 4.066320 + 24 C 7.115571 5.353622 5.994188 5.751305 5.034837 + 25 C 6.357251 4.832323 5.638851 5.702645 5.187729 + 26 C 5.317757 3.800072 4.532720 4.732215 4.433973 + 27 H 6.270147 4.189227 4.016564 3.164609 2.561908 + 28 H 7.805076 5.781973 6.021154 5.306740 4.421570 + 29 H 8.016784 6.308189 6.993034 6.721806 5.933697 + 30 H 6.790131 5.509118 6.445563 6.646776 6.162527 + 31 H 4.935473 3.789376 4.618097 5.093804 4.989450 + 32 H 3.042372 2.785720 4.050621 5.006290 4.998109 + 33 C 5.149786 3.745348 2.508908 1.487143 2.211557 + 34 H 5.660998 4.354891 3.177981 2.142150 2.572964 + 35 H 4.992568 3.957957 2.632171 2.138540 3.098149 + 36 H 5.985798 4.402752 3.269155 2.124130 2.573253 + 37 H 2.648855 2.051109 1.085345 2.131680 3.081803 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.241777 0.000000 + 13 C 3.700067 3.317701 0.000000 + 14 H 3.431335 2.885082 1.091386 0.000000 + 15 H 4.066111 3.977095 1.088929 1.768554 0.000000 + 16 C 4.995128 4.394666 1.525553 2.173436 2.197217 + 17 H 5.611667 4.899459 2.176523 2.392114 2.751742 + 18 H 5.677218 5.236704 2.158651 3.035953 2.393376 + 19 C 4.873515 4.102480 2.391151 2.888295 3.324098 + 20 H 5.878445 5.108067 3.365318 3.927308 4.188578 + 21 C 2.283215 1.398516 3.277814 2.439531 3.937610 + 22 C 2.742264 2.436083 3.699510 2.763590 4.027600 + 23 C 4.125312 3.687624 4.337216 3.280955 4.621019 + 24 C 4.918727 4.162442 4.590551 3.505363 5.080478 + 25 C 4.677167 3.655640 4.267195 3.268440 5.016773 + 26 C 3.524087 2.387253 3.611728 2.742576 4.474761 + 27 H 2.458227 2.672026 4.015858 3.264917 4.121164 + 28 H 4.798508 4.569067 5.026660 4.028615 5.108212 + 29 H 5.981424 5.243955 5.410577 4.350492 5.831111 + 30 H 5.625436 4.522059 4.917556 4.009235 5.732008 + 31 H 3.827126 2.587871 3.861101 3.224348 4.856867 + 32 H 4.726966 3.742446 2.769182 2.853318 3.827561 + 33 C 2.759237 3.862129 4.431902 4.644771 4.137917 + 34 H 3.770868 4.824406 4.839908 5.136354 4.308264 + 35 H 3.073870 4.151270 4.929189 5.256854 4.755125 + 36 H 2.617070 3.827984 5.005522 4.993005 4.780812 + 37 H 2.856998 3.255455 3.409490 3.982911 3.624150 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087790 0.000000 + 18 H 1.090529 1.768762 0.000000 + 19 C 1.525038 2.193920 2.157251 0.000000 + 20 H 2.202132 2.707205 2.452164 1.086406 0.000000 + 21 C 4.298474 4.496981 5.265032 4.275060 5.316029 + 22 C 4.906847 4.989891 5.790002 5.252756 6.323329 + 23 C 5.328182 5.123835 6.234980 5.840009 6.858718 + 24 C 5.219704 4.806644 6.209642 5.610558 6.525916 + 25 C 4.664404 4.308733 5.733353 4.718373 5.565850 + 26 C 4.165457 4.135313 5.236940 3.953480 4.875189 + 27 H 5.400994 5.619842 6.163251 5.811936 6.898088 + 28 H 6.073563 5.831702 6.895107 6.744777 7.764853 + 29 H 5.902398 5.328627 6.852903 6.388094 7.235930 + 30 H 5.008628 4.509372 6.070852 4.942822 5.632966 + 31 H 4.148003 4.211892 5.205742 3.547645 4.343819 + 32 H 2.162599 2.449926 3.052533 1.092711 1.768954 + 33 C 5.817768 6.606975 6.046333 6.092478 6.994127 + 34 H 6.198896 6.965488 6.279185 6.670347 7.536760 + 35 H 6.182947 7.072795 6.360995 6.237038 7.050056 + 36 H 6.464608 7.161353 6.822588 6.714819 7.677589 + 37 H 4.297848 5.298632 4.492884 4.033161 4.742973 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393327 0.000000 + 23 C 2.394366 1.386878 0.000000 + 24 C 2.765187 2.410225 1.389643 0.000000 + 25 C 2.397767 2.791577 2.410871 1.392666 0.000000 + 26 C 1.395876 2.428574 2.784430 2.405599 1.382965 + 27 H 2.144930 1.080930 2.157533 3.397698 3.872301 + 28 H 3.376223 2.138900 1.081812 2.145350 3.390704 + 29 H 3.846822 3.388322 2.145360 1.081636 2.147649 + 30 H 3.379722 3.873211 3.391184 2.149693 1.081642 + 31 H 2.146086 3.401800 3.867378 3.396204 2.154904 + 32 H 3.733569 4.828582 5.327253 4.925434 3.871394 + 33 C 4.681129 4.603167 5.837527 6.897509 6.946746 + 34 H 5.501588 5.253223 6.364486 7.479590 7.653230 + 35 H 5.204686 5.357731 6.662604 7.638460 7.527968 + 36 H 4.552425 4.305765 5.537328 6.696019 6.853242 + 37 H 4.387947 5.053199 6.298449 6.893774 6.421449 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402045 0.000000 + 28 H 3.866229 2.484481 0.000000 + 29 H 3.384004 4.291539 2.470004 0.000000 + 30 H 2.136879 4.953925 4.284081 2.474998 0.000000 + 31 H 1.083152 4.283300 4.949187 4.290598 2.482640 + 32 H 3.130063 5.536598 6.308428 5.697604 3.998312 + 33 C 5.956081 3.850346 6.146844 7.859335 7.934898 + 34 H 6.766730 4.444657 6.535499 8.375067 8.648294 + 35 H 6.409771 4.684608 7.066226 8.644578 8.469364 + 36 H 5.913700 3.412636 5.764785 7.643489 7.886049 + 37 H 5.206699 4.849060 6.985286 7.921008 7.179948 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.596783 0.000000 + 33 C 6.319268 6.405200 0.000000 + 34 H 7.192791 7.089184 1.092092 0.000000 + 35 H 6.609136 6.591861 1.089381 1.771536 0.000000 + 36 H 6.369080 6.873905 1.092551 1.758561 1.768912 + 37 H 5.116862 4.490831 2.737809 3.455433 2.403284 + 36 37 + 36 H 0.000000 + 37 H 3.537333 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.198071 -0.779960 0.461403 + 2 6 0 2.491380 -0.961325 -1.040638 + 3 8 0 3.532898 -1.549935 -1.302741 + 4 8 0 1.633143 -0.550702 -1.888427 + 5 1 0 0.469132 0.007160 -1.573554 + 6 1 0 3.145798 -0.547865 0.950526 + 7 7 0 1.208596 0.249771 0.813797 + 8 6 0 1.405430 1.535733 0.534104 + 9 6 0 0.442072 2.499825 0.702663 + 10 1 0 -0.441709 2.255313 1.280700 + 11 8 0 -0.314317 1.844318 -1.168432 + 12 7 0 -0.473608 0.617855 -1.279901 + 13 6 0 0.266036 -0.227242 1.841938 + 14 1 0 -0.729126 -0.372143 1.417935 + 15 1 0 0.196175 0.511449 2.638945 + 16 6 0 0.870306 -1.551778 2.297763 + 17 1 0 0.107691 -2.238805 2.657901 + 18 1 0 1.589276 -1.379447 3.099410 + 19 6 0 1.589544 -2.054719 1.050571 + 20 1 0 2.352442 -2.801234 1.253006 + 21 6 0 -1.649670 0.028229 -0.805490 + 22 6 0 -2.649821 0.784418 -0.197841 + 23 6 0 -3.771142 0.137150 0.299263 + 24 6 0 -3.894792 -1.242644 0.189781 + 25 6 0 -2.891538 -1.987350 -0.425372 + 26 6 0 -1.764847 -1.357966 -0.922398 + 27 1 0 -2.542641 1.857912 -0.130517 + 28 1 0 -4.554583 0.713758 0.772613 + 29 1 0 -4.773321 -1.738944 0.579408 + 30 1 0 -2.989692 -3.060825 -0.514627 + 31 1 0 -0.971288 -1.918828 -1.400849 + 32 1 0 0.871559 -2.474960 0.342112 + 33 6 0 0.668557 3.927016 0.351343 + 34 1 0 0.711995 4.554825 1.243887 + 35 1 0 1.594607 4.053977 -0.208177 + 36 1 0 -0.157017 4.294596 -0.262644 + 37 1 0 2.304466 1.764917 -0.029086 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4890345 0.3349693 0.2716583 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1534.4367306865 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1534.4340025212 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1534.4266903968 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45981 LenP2D= 94003. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.35D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999974 -0.003788 0.004655 0.003925 Ang= -0.82 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20217648. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2593. + Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 981 117. + Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2593. + Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2057 1514. + Error on total polarization charges = 0.04346 + SCF Done: E(RM062X) = -879.404399639 A.U. after 12 cycles + NFock= 12 Conv=0.73D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.59 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45981 LenP2D= 94003. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000486256 0.000043474 -0.000044124 + 2 6 0.000543947 0.000038870 0.000621496 + 3 8 -0.000139065 0.000260108 -0.000142443 + 4 8 0.000239085 -0.000622790 -0.000814171 + 5 1 0.000901414 -0.000207379 0.000250293 + 6 1 -0.000043670 0.000068338 -0.000012436 + 7 7 0.000101273 -0.001017430 -0.000243451 + 8 6 -0.000823771 0.000422015 -0.000290928 + 9 6 0.001031890 0.000156462 0.001268423 + 10 1 -0.000178253 -0.000047718 -0.000336975 + 11 8 -0.000385609 0.000283951 -0.000570743 + 12 7 -0.000679091 0.000513525 0.000762367 + 13 6 0.000246578 0.000380719 -0.000251059 + 14 1 0.000221745 0.000024626 0.000054591 + 15 1 -0.000120330 0.000115634 -0.000108533 + 16 6 -0.000123701 -0.000323849 0.000307952 + 17 1 0.000094654 -0.000079755 0.000049206 + 18 1 0.000012664 0.000072255 -0.000050932 + 19 6 0.000296399 -0.000031418 -0.000024313 + 20 1 -0.000072162 -0.000092976 -0.000088339 + 21 6 -0.000295424 -0.000119138 0.000134572 + 22 6 -0.000186840 -0.000036145 -0.000065099 + 23 6 0.000003019 0.000060754 -0.000046691 + 24 6 0.000017814 -0.000004514 -0.000024721 + 25 6 -0.000007432 -0.000036858 0.000033306 + 26 6 0.000006523 0.000109228 -0.000099794 + 27 1 -0.000018967 -0.000021785 0.000005722 + 28 1 -0.000001819 0.000000961 -0.000001998 + 29 1 -0.000003377 0.000011576 -0.000009719 + 30 1 -0.000015590 0.000005898 -0.000005304 + 31 1 -0.000090165 -0.000009190 -0.000075529 + 32 1 -0.000085956 0.000130173 0.000116864 + 33 6 -0.000147072 -0.000048531 -0.000237658 + 34 1 0.000036435 -0.000070147 -0.000050503 + 35 1 0.000049729 0.000046704 -0.000056677 + 36 1 -0.000003094 0.000061248 -0.000078833 + 37 1 0.000104472 -0.000036893 0.000126183 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001268423 RMS 0.000313509 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002526886 RMS 0.000372989 + Search for a saddle point. + Step number 24 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 21 23 24 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 + Eigenvalues --- -0.24874 0.00103 0.00240 0.00533 0.00971 + Eigenvalues --- 0.01228 0.01534 0.01689 0.01788 0.01885 + Eigenvalues --- 0.01931 0.01993 0.02189 0.02234 0.02336 + Eigenvalues --- 0.02380 0.02420 0.02617 0.02760 0.02887 + Eigenvalues --- 0.02913 0.03292 0.03669 0.03852 0.04020 + Eigenvalues --- 0.04233 0.04353 0.04576 0.04969 0.05117 + Eigenvalues --- 0.05448 0.05551 0.05656 0.05763 0.05868 + Eigenvalues --- 0.06158 0.06865 0.07149 0.07467 0.08765 + Eigenvalues --- 0.09427 0.09710 0.10465 0.10649 0.10918 + Eigenvalues --- 0.11307 0.11933 0.12062 0.12332 0.12908 + Eigenvalues --- 0.13702 0.14430 0.14724 0.15578 0.16093 + Eigenvalues --- 0.17454 0.18132 0.18780 0.18914 0.19377 + Eigenvalues --- 0.20230 0.21141 0.21679 0.21998 0.22702 + Eigenvalues --- 0.24354 0.24414 0.27188 0.27600 0.27790 + Eigenvalues --- 0.29026 0.30086 0.30504 0.31842 0.32712 + Eigenvalues --- 0.32835 0.32856 0.33162 0.33190 0.33492 + Eigenvalues --- 0.33662 0.33829 0.34132 0.34283 0.34420 + Eigenvalues --- 0.35423 0.35534 0.35570 0.35711 0.35725 + Eigenvalues --- 0.35758 0.36624 0.38086 0.41079 0.42675 + Eigenvalues --- 0.45104 0.45765 0.47216 0.50674 0.52033 + Eigenvalues --- 0.54348 0.63041 0.79065 1.21737 2.78547 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D24 + 1 -0.40619 -0.39324 -0.25851 0.23113 0.22300 + D26 R8 D39 A10 A2 + 1 0.20582 0.19421 0.16891 0.15586 0.14138 + RFO step: Lambda0=1.630704757D-05 Lambda=-9.42839581D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01369361 RMS(Int)= 0.00007495 + Iteration 2 RMS(Cart)= 0.00052309 RMS(Int)= 0.00000255 + Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000255 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91229 -0.00001 0.00000 -0.00114 -0.00114 2.91115 + R2 2.06257 -0.00002 0.00000 -0.00028 -0.00028 2.06229 + R3 2.77962 -0.00048 0.00000 -0.00152 -0.00152 2.77811 + R4 2.89223 0.00008 0.00000 0.00014 0.00014 2.89237 + R5 2.31437 -0.00020 0.00000 -0.00019 -0.00019 2.31418 + R6 2.40814 0.00066 0.00000 0.00065 0.00065 2.40880 + R7 2.51076 0.00094 0.00000 0.01876 0.01876 2.52952 + R8 2.19399 0.00170 0.00000 0.00318 0.00318 2.19717 + R9 2.51459 0.00038 0.00000 -0.00153 -0.00153 2.51306 + R10 2.78569 -0.00040 0.00000 -0.00051 -0.00050 2.78518 + R11 2.59516 -0.00040 0.00000 0.00145 0.00145 2.59660 + R12 2.05101 -0.00001 0.00000 0.00011 0.00011 2.05112 + R13 2.04840 -0.00006 0.00000 -0.00055 -0.00055 2.04785 + R14 2.81029 0.00011 0.00000 0.00006 0.00006 2.81035 + R15 2.34662 0.00024 0.00000 0.00438 0.00438 2.35100 + R16 2.64281 0.00042 0.00000 0.00042 0.00042 2.64323 + R17 2.06242 -0.00023 0.00000 -0.00078 -0.00078 2.06164 + R18 2.05778 0.00001 0.00000 -0.00000 -0.00000 2.05778 + R19 2.88288 0.00023 0.00000 0.00120 0.00120 2.88408 + R20 2.05563 0.00001 0.00000 -0.00013 -0.00013 2.05550 + R21 2.06080 -0.00001 0.00000 -0.00016 -0.00016 2.06064 + R22 2.88190 0.00011 0.00000 0.00115 0.00114 2.88305 + 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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.333999 -0.613230 0.279001 + 2 6 0 2.492740 -0.862168 -1.232958 + 3 8 0 3.546723 -1.387378 -1.569038 + 4 8 0 1.527496 -0.564320 -2.010391 + 5 1 0 0.369139 -0.040146 -1.591817 + 6 1 0 3.307873 -0.298907 0.658139 + 7 7 0 1.320516 0.374900 0.676084 + 8 6 0 1.406457 1.651448 0.313374 + 9 6 0 0.410296 2.571771 0.534099 + 10 1 0 -0.397357 2.314304 1.209199 + 11 8 0 -0.476314 1.778798 -1.217395 + 12 7 0 -0.577485 0.539134 -1.245137 + 13 6 0 0.514241 -0.095260 1.816749 + 14 1 0 -0.506962 -0.317139 1.503482 + 15 1 0 0.478985 0.683101 2.577456 + 16 6 0 1.238369 -1.357921 2.275637 + 17 1 0 0.556126 -2.067822 2.737940 + 18 1 0 2.015802 -1.103113 2.996569 + 19 6 0 1.868649 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2.490409 3.218888 3.710177 + 7 N 1.470110 2.559080 3.619696 2.853440 2.494144 + 8 C 2.447505 3.144745 4.166374 3.213123 2.750867 + 9 C 3.729602 4.387596 5.471308 4.190182 3.367985 + 10 H 4.110477 4.940321 6.080856 4.728350 3.738535 + 11 O 3.982318 3.973692 5.131584 3.183442 2.040476 + 12 N 3.482481 3.374919 4.563491 2.496832 1.162691 + 13 C 2.438131 3.715283 4.725365 3.986691 3.412098 + 14 H 3.107745 4.096752 5.197899 4.067852 3.228800 + 15 H 3.225593 4.578464 5.557996 4.868653 4.232965 + 16 C 2.396148 3.758917 4.484517 4.368459 4.177235 + 17 H 3.364974 4.579531 5.287413 5.074517 4.784686 + 18 H 2.779642 4.263147 4.823825 5.059484 4.989457 + 19 C 1.530577 2.526168 3.100950 3.296760 3.510564 + 20 H 2.176308 2.943815 3.090111 3.925610 4.400154 + 21 C 4.143136 4.280768 5.461935 3.518201 2.256526 + 22 C 5.150025 5.510567 6.719868 4.808681 3.499014 + 23 C 6.063109 6.519382 7.693884 5.885232 4.640116 + 24 C 6.145326 6.537065 7.621088 5.959664 4.873134 + 25 C 5.335727 5.543589 6.542164 4.979216 4.076200 + 26 C 4.260974 4.302217 5.351963 3.635305 2.700976 + 27 H 5.464585 5.852055 7.074862 5.146230 3.820944 + 28 H 6.943945 7.486472 8.677155 6.868246 5.592083 + 29 H 7.070104 7.512985 8.561324 6.980843 5.933496 + 30 H 5.784951 5.925343 6.792137 5.446403 4.745869 + 31 H 3.874177 3.639764 4.563642 2.991272 2.414544 + 32 H 2.155219 2.612509 3.272881 3.033918 3.154409 + 33 C 4.948083 5.398183 6.385960 5.110560 4.364293 + 34 H 5.592710 6.230051 7.179767 6.072917 5.347357 + 35 H 4.910457 5.156928 6.010947 4.912507 4.410452 + 36 H 5.637827 5.933452 6.976589 5.424077 4.519578 + 37 H 2.591749 2.911331 3.744889 3.053412 2.961254 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.098554 0.000000 + 8 C 2.745565 1.329856 0.000000 + 9 C 4.080702 2.382205 1.374064 0.000000 + 10 H 4.567413 2.645106 2.120289 1.083676 0.000000 + 11 O 4.706863 2.963914 2.429877 2.117218 2.486234 + 12 N 4.406901 2.705636 2.757213 2.876283 3.034376 + 13 C 3.031209 1.473854 2.471269 2.961258 2.646908 + 14 H 3.907416 2.122070 2.992134 3.182274 2.650115 + 15 H 3.556786 2.101994 2.631343 2.783361 2.302373 + 16 C 2.832076 2.359659 3.596530 4.377344 4.159101 + 17 H 3.876434 3.286705 4.520459 5.138482 4.738059 + 18 H 2.790062 2.837710 3.893384 4.705973 4.549370 + 19 C 2.168085 2.347514 3.631174 4.712377 4.777534 + 20 H 2.407130 3.287149 4.495648 5.662930 5.783221 + 21 C 5.149129 3.297132 3.655396 3.565981 3.276489 + 22 C 6.066887 4.032361 4.184935 3.642486 3.031942 + 23 C 7.000807 5.022434 5.369318 4.845275 4.065770 + 24 C 7.144051 5.372934 6.000211 5.752527 5.037189 + 25 C 6.387787 4.850679 5.644899 5.704370 5.189958 + 26 C 5.340756 3.812510 4.534719 4.731758 4.433634 + 27 H 6.272909 4.192513 4.008827 3.154358 2.552285 + 28 H 7.823812 5.797149 6.023298 5.304492 4.421222 + 29 H 8.049455 6.330049 7.001246 6.724445 5.937654 + 30 H 6.826772 5.529724 6.454198 6.650476 6.166586 + 31 H 4.961811 3.801677 4.621986 5.095639 4.991006 + 32 H 3.041474 2.785833 4.049925 5.011310 5.008040 + 33 C 5.144427 3.745567 2.507759 1.487172 2.212185 + 34 H 5.657985 4.357523 3.179845 2.141678 2.572555 + 35 H 4.982272 3.954543 2.628996 2.138667 3.098524 + 36 H 5.979679 4.402198 3.265661 2.124080 2.575029 + 37 H 2.647124 2.049639 1.085404 2.131498 3.082661 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.244095 0.000000 + 13 C 3.701260 3.312019 0.000000 + 14 H 3.434685 2.879771 1.090974 0.000000 + 15 H 4.063748 3.968510 1.088928 1.768048 0.000000 + 16 C 4.998042 4.392265 1.526189 2.173852 2.198530 + 17 H 5.613118 4.893485 2.177464 2.391429 2.756680 + 18 H 5.680981 5.235855 2.159265 3.035029 2.393329 + 19 C 4.878959 4.106440 2.392421 2.892724 3.324094 + 20 H 5.883367 5.113253 3.365977 3.931607 4.187409 + 21 C 2.285102 1.398739 3.282320 2.443758 3.937328 + 22 C 2.745074 2.437431 3.710470 2.777225 4.033378 + 23 C 4.128369 3.688830 4.358016 3.303826 4.637759 + 24 C 4.921971 4.163469 4.615748 3.529964 5.101846 + 25 C 4.679664 3.655750 4.288816 3.286915 5.034151 + 26 C 3.525960 2.386847 3.624011 2.751362 4.482633 + 27 H 2.461242 2.674220 4.021959 3.274624 4.121818 + 28 H 4.801416 4.570375 5.048782 4.052748 5.127241 + 29 H 5.984744 5.244980 5.439343 4.377276 5.857182 + 30 H 5.627683 4.521749 4.941180 4.027246 5.752383 + 31 H 3.828526 2.586906 3.871031 3.228412 4.863680 + 32 H 4.736788 3.750470 2.771383 2.859880 3.829346 + 33 C 2.749692 3.854108 4.432745 4.644937 4.137004 + 34 H 3.761607 4.816117 4.843083 5.138070 4.310020 + 35 H 3.064239 4.144309 4.926395 5.254307 4.750367 + 36 H 2.606003 3.818477 5.007270 4.994355 4.781956 + 37 H 2.844864 3.245813 3.407534 3.979210 3.620487 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087722 0.000000 + 18 H 1.090446 1.768673 0.000000 + 19 C 1.525644 2.192999 2.158405 0.000000 + 20 H 2.202970 2.708179 2.452521 1.086343 0.000000 + 21 C 4.308121 4.502928 5.273863 4.293862 5.336505 + 22 C 4.922044 5.004482 5.802334 5.274596 6.346191 + 23 C 5.355210 5.152196 6.258339 5.872649 6.893721 + 24 C 5.254546 4.842618 6.241318 5.652263 6.572155 + 25 C 4.696970 4.338919 5.764058 4.761161 5.614146 + 26 C 4.185847 4.149786 5.256997 3.985911 4.911323 + 27 H 5.410200 5.629660 6.169304 5.826749 6.912959 + 28 H 6.101807 5.863149 6.919325 6.777232 7.799615 + 29 H 5.942642 5.372002 6.890298 6.434196 7.288123 + 30 H 5.045890 4.544255 6.107517 4.991186 5.689918 + 31 H 4.166365 4.221562 5.226351 3.580099 4.381615 + 32 H 2.161344 2.444839 3.051568 1.092638 1.769223 + 33 C 5.819459 6.608969 6.050413 6.092410 6.992160 + 34 H 6.203241 6.971093 6.285714 6.672273 7.536573 + 35 H 6.180612 7.070571 6.361718 6.232183 7.042896 + 36 H 6.466800 7.163726 6.826969 6.715091 7.676161 + 37 H 4.298807 5.297829 4.500123 4.031340 4.740750 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393361 0.000000 + 23 C 2.394650 1.386950 0.000000 + 24 C 2.765922 2.410431 1.389579 0.000000 + 25 C 2.398119 2.791332 2.410479 1.392646 0.000000 + 26 C 1.395846 2.428102 2.783987 2.405706 1.383019 + 27 H 2.145100 1.080895 2.157240 3.397597 3.872022 + 28 H 3.376387 2.138855 1.081832 2.145259 3.390393 + 29 H 3.847546 3.388565 2.145443 1.081624 2.147748 + 30 H 3.379944 3.872982 3.390897 2.149693 1.081660 + 31 H 2.145971 3.401412 3.866932 3.396154 2.154743 + 32 H 3.757761 4.856176 5.364678 4.970963 3.918557 + 33 C 4.672225 4.593211 5.830605 6.893397 6.943391 + 34 H 5.492228 5.241819 6.356708 7.475804 7.650844 + 35 H 5.197409 5.349576 6.656955 7.635484 7.525843 + 36 H 4.540360 4.293209 5.526359 6.686168 6.843476 + 37 H 4.383746 5.048912 6.299384 6.899507 6.428338 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.401778 0.000000 + 28 H 3.865807 2.483838 0.000000 + 29 H 3.384164 4.291388 2.470099 0.000000 + 30 H 2.136872 4.953656 4.283920 2.475183 0.000000 + 31 H 1.083145 4.283227 4.948756 4.290567 2.482271 + 32 H 3.167726 5.557940 6.345563 5.746241 4.049344 + 33 C 5.951399 3.836862 6.139443 7.856297 7.933258 + 34 H 6.762696 4.428230 6.526651 8.372698 8.648363 + 35 H 6.406469 4.673690 7.059943 8.642514 8.468872 + 36 H 5.903521 3.398616 5.753971 7.634185 7.876988 + 37 H 5.210217 4.840278 6.985624 7.928768 7.189900 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.633000 0.000000 + 33 C 6.316865 6.407689 0.000000 + 34 H 7.191693 7.093428 1.091875 0.000000 + 35 H 6.608046 6.589740 1.089465 1.771446 0.000000 + 36 H 6.360371 6.876803 1.092666 1.759006 1.768969 + 37 H 5.123172 4.488801 2.733497 3.454532 2.396283 + 36 37 + 36 H 0.000000 + 37 H 3.529753 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.212597 -0.766365 0.457283 + 2 6 0 2.505336 -0.947269 -1.044305 + 3 8 0 3.561185 -1.508951 -1.307691 + 4 8 0 1.635014 -0.561267 -1.891863 + 5 1 0 0.467353 0.000668 -1.556380 + 6 1 0 3.158772 -0.522313 0.943253 + 7 7 0 1.212772 0.251884 0.810473 + 8 6 0 1.393143 1.538800 0.527926 + 9 6 0 0.424462 2.497340 0.703732 + 10 1 0 -0.455998 2.248653 1.284505 + 11 8 0 -0.324324 1.839994 -1.164377 + 12 7 0 -0.480257 0.610184 -1.269368 + 13 6 0 0.278591 -0.232300 1.842518 + 14 1 0 -0.716696 -0.384989 1.422621 + 15 1 0 0.206236 0.507822 2.637974 + 16 6 0 0.894908 -1.552175 2.297860 + 17 1 0 0.138576 -2.247980 2.654168 + 18 1 0 1.609863 -1.374393 3.101791 + 19 6 0 1.621386 -2.047249 1.050976 + 20 1 0 2.393989 -2.783473 1.253955 + 21 6 0 -1.657154 0.020750 -0.796133 + 22 6 0 -2.658685 0.775176 -0.188489 + 23 6 0 -3.782332 0.127010 0.302355 + 24 6 0 -3.907527 -1.252080 0.186744 + 25 6 0 -2.903503 -1.994949 -0.429328 + 26 6 0 -1.774810 -1.364545 -0.920636 + 27 1 0 -2.551401 1.848331 -0.116632 + 28 1 0 -4.566713 0.702714 0.775293 + 29 1 0 -4.787964 -1.748978 0.571237 + 30 1 0 -3.003175 -3.067742 -0.525084 + 31 1 0 -0.982549 -1.923975 -1.402885 + 32 1 0 0.907379 -2.477713 0.344751 + 33 6 0 0.641841 3.924472 0.346347 + 34 1 0 0.680973 4.555818 1.236325 + 35 1 0 1.567361 4.055096 -0.213370 + 36 1 0 -0.185856 4.283757 -0.269892 + 37 1 0 2.287718 1.776311 -0.039019 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4905826 0.3326521 0.2704668 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.2778250213 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.2751007762 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.2677762760 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45962 LenP2D= 93928. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.35D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999996 -0.000226 -0.000787 -0.002654 Ang= -0.32 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20451963. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 935. + Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1029 940. + Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 935. + Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2003 582. + Error on total polarization charges = 0.04348 + SCF Done: E(RM062X) = -879.404394923 A.U. after 12 cycles + NFock= 12 Conv=0.44D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45962 LenP2D= 93928. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000087131 -0.000542625 0.000264304 + 2 6 0.000470002 0.000687956 -0.000474926 + 3 8 0.000113181 -0.000200068 -0.000016048 + 4 8 -0.001181371 0.000167402 0.001095810 + 5 1 -0.000276826 -0.000221231 -0.000804944 + 6 1 -0.000046473 0.000172121 0.000071617 + 7 7 -0.000621745 -0.000132848 -0.000249947 + 8 6 0.000394536 0.000863605 0.000458865 + 9 6 0.000941037 -0.000167999 0.000048934 + 10 1 -0.000170861 -0.000106829 -0.000139188 + 11 8 -0.000319026 -0.001958614 0.000245579 + 12 7 0.000706285 0.001252296 -0.000101652 + 13 6 0.000154358 0.000073407 0.000036738 + 14 1 -0.000014139 -0.000045546 -0.000072331 + 15 1 -0.000135433 -0.000041642 0.000041768 + 16 6 0.000168708 -0.000063820 0.000060072 + 17 1 0.000046601 0.000020115 0.000121376 + 18 1 0.000046558 0.000089064 -0.000068193 + 19 6 -0.000149527 0.000090623 -0.000029069 + 20 1 -0.000074660 -0.000118656 -0.000052080 + 21 6 0.000041855 -0.000154005 -0.000316179 + 22 6 -0.000061917 0.000098253 -0.000043946 + 23 6 0.000032318 0.000075144 -0.000009587 + 24 6 0.000052843 0.000003794 -0.000058866 + 25 6 0.000006796 -0.000007608 -0.000020400 + 26 6 0.000004809 -0.000085724 0.000050184 + 27 1 -0.000003295 0.000011928 -0.000017454 + 28 1 0.000021862 0.000008151 0.000004297 + 29 1 -0.000001159 0.000013511 -0.000001502 + 30 1 -0.000004674 0.000013538 -0.000003865 + 31 1 0.000019918 -0.000017494 0.000033310 + 32 1 -0.000000350 0.000029096 -0.000022792 + 33 6 -0.000112839 0.000034585 -0.000070845 + 34 1 0.000033186 0.000059521 0.000003297 + 35 1 -0.000026475 0.000010735 -0.000010172 + 36 1 0.000044629 0.000067646 0.000026351 + 37 1 -0.000011580 0.000022217 0.000021484 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001958614 RMS 0.000352518 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002804470 RMS 0.000441342 + Search for a saddle point. + Step number 25 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 21 23 24 25 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 + Eigenvalues --- -0.24797 -0.00402 0.00216 0.00563 0.00969 + Eigenvalues --- 0.01125 0.01615 0.01688 0.01792 0.01887 + Eigenvalues --- 0.01971 0.02021 0.02220 0.02265 0.02358 + Eigenvalues --- 0.02402 0.02447 0.02613 0.02760 0.02886 + Eigenvalues --- 0.02913 0.03301 0.03670 0.03858 0.04020 + Eigenvalues --- 0.04239 0.04355 0.04625 0.04969 0.05112 + Eigenvalues --- 0.05483 0.05556 0.05662 0.05827 0.06150 + Eigenvalues --- 0.06303 0.06862 0.07168 0.07476 0.08761 + Eigenvalues --- 0.09426 0.09722 0.10465 0.10648 0.10918 + Eigenvalues --- 0.11307 0.11932 0.12062 0.12332 0.12920 + Eigenvalues --- 0.13703 0.14432 0.14724 0.15619 0.16110 + Eigenvalues --- 0.17484 0.18134 0.18793 0.18914 0.19374 + Eigenvalues --- 0.20263 0.21152 0.21713 0.21997 0.22708 + Eigenvalues --- 0.24356 0.24415 0.27232 0.27608 0.27796 + Eigenvalues --- 0.29037 0.30142 0.30543 0.31843 0.32712 + Eigenvalues --- 0.32843 0.32863 0.33162 0.33190 0.33492 + Eigenvalues --- 0.33661 0.33829 0.34133 0.34283 0.34420 + Eigenvalues --- 0.35423 0.35533 0.35570 0.35712 0.35726 + Eigenvalues --- 0.35758 0.36623 0.38208 0.41079 0.42672 + Eigenvalues --- 0.45102 0.45759 0.47211 0.50674 0.52107 + Eigenvalues --- 0.54363 0.63034 0.79068 1.22122 2.78573 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D26 + 1 -0.40054 -0.37827 -0.25591 0.22824 0.21248 + R8 D24 D39 A2 D41 + 1 0.19929 0.19025 0.17478 0.14265 -0.14025 + RFO step: Lambda0=3.976032503D-05 Lambda=-4.01833833D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.07135492 RMS(Int)= 0.00398165 + Iteration 2 RMS(Cart)= 0.02070424 RMS(Int)= 0.00014449 + Iteration 3 RMS(Cart)= 0.00040169 RMS(Int)= 0.00011587 + Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011587 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91115 0.00044 0.00000 0.00672 0.00672 2.91787 + R2 2.06229 0.00003 0.00000 -0.00190 -0.00190 2.06040 + R3 2.77811 -0.00005 0.00000 0.00176 0.00190 2.78001 + R4 2.89237 -0.00011 0.00000 -0.00038 -0.00035 2.89203 + R5 2.31418 0.00019 0.00000 0.00021 0.00021 2.31439 + R6 2.40880 0.00049 0.00000 -0.00152 -0.00152 2.40728 + R7 2.52952 -0.00090 0.00000 -0.02546 -0.02546 2.50406 + R8 2.19717 -0.00088 0.00000 -0.00323 -0.00323 2.19394 + R9 2.51306 0.00073 0.00000 -0.01831 -0.01831 2.49476 + R10 2.78518 -0.00004 0.00000 0.00457 0.00460 2.78978 + R11 2.59660 -0.00058 0.00000 0.01826 0.01826 2.61486 + R12 2.05112 -0.00002 0.00000 -0.00026 -0.00026 2.05085 + R13 2.04785 0.00007 0.00000 0.00017 0.00017 2.04802 + R14 2.81035 0.00017 0.00000 0.00053 0.00053 2.81088 + R15 2.35100 -0.00197 0.00000 0.01885 0.01885 2.36985 + R16 2.64323 -0.00022 0.00000 -0.00725 -0.00725 2.63598 + R17 2.06164 0.00004 0.00000 0.00011 0.00011 2.06176 + R18 2.05778 0.00000 0.00000 0.00010 0.00010 2.05788 + R19 2.88408 0.00021 0.00000 -0.00055 -0.00069 2.88339 + R20 2.05550 0.00001 0.00000 0.00027 0.00027 2.05577 + R21 2.06064 0.00001 0.00000 -0.00091 -0.00091 2.05973 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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.394624 -0.592981 0.305789 + 2 6 0 2.534290 -0.800121 -1.217936 + 3 8 0 3.636902 -1.165494 -1.606128 + 4 8 0 1.493930 -0.654894 -1.938574 + 5 1 0 0.345546 -0.102256 -1.575705 + 6 1 0 3.369611 -0.309103 0.702779 + 7 7 0 1.393714 0.404374 0.715238 + 8 6 0 1.462659 1.662930 0.322647 + 9 6 0 0.419225 2.553690 0.502890 + 10 1 0 -0.368968 2.285147 1.196565 + 11 8 0 -0.469658 1.743275 -1.185140 + 12 7 0 -0.589369 0.495935 -1.235149 + 13 6 0 0.573077 -0.066665 1.848423 + 14 1 0 -0.463540 -0.215834 1.542596 + 15 1 0 0.594150 0.685657 2.635472 + 16 6 0 1.233247 -1.380380 2.256421 + 17 1 0 0.498878 -2.082542 2.645160 + 18 1 0 1.987606 -1.207856 3.024015 + 19 6 0 1.883638 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2.477075 3.257989 3.791997 + 7 N 1.471118 2.547329 3.589584 2.859162 2.569776 + 8 C 2.440897 3.096516 4.055550 3.238272 2.822687 + 9 C 3.720563 4.322359 5.351049 4.172618 3.373431 + 10 H 4.088342 4.876228 5.984062 4.684370 3.727694 + 11 O 3.985609 3.936197 5.049951 3.189758 2.055015 + 12 N 3.530501 3.381909 4.556241 2.481803 1.160981 + 13 C 2.444332 3.713068 4.746406 3.941488 3.431864 + 14 H 3.137041 4.116905 5.256418 4.017835 3.223557 + 15 H 3.209991 4.562941 5.538616 4.850626 4.291460 + 16 C 2.402865 3.755073 4.554450 4.265239 4.136038 + 17 H 3.359360 4.550936 5.362986 4.902950 4.664842 + 18 H 2.816467 4.296424 4.915302 5.017646 5.007608 + 19 C 1.530394 2.521104 3.194161 3.176076 3.460798 + 20 H 2.173971 2.952555 3.223386 3.817370 4.356985 + 21 C 4.218451 4.323201 5.520661 3.489287 2.247796 + 22 C 5.206839 5.533953 6.753359 4.780014 3.491931 + 23 C 6.142850 6.570505 7.777337 5.855716 4.634813 + 24 C 6.260590 6.629770 7.774363 5.933535 4.871855 + 25 C 5.470524 5.661074 6.733515 4.954626 4.074741 + 26 C 4.385232 4.406989 5.509621 3.612102 2.699791 + 27 H 5.492172 5.842814 7.053082 5.121470 3.815006 + 28 H 7.010974 7.524729 8.741998 6.837605 5.585687 + 29 H 7.191743 7.614826 8.735412 6.954471 5.932459 + 30 H 5.937548 6.068411 7.033457 5.423900 4.745220 + 31 H 4.016043 3.775941 4.764124 2.976494 2.418656 + 32 H 2.155941 2.590501 3.370691 2.845016 3.042076 + 33 C 4.947828 5.339466 6.243047 5.131775 4.386764 + 34 H 5.620409 6.204155 7.082600 6.107025 5.364893 + 35 H 4.919248 5.128010 5.869517 5.012399 4.508720 + 36 H 5.602392 5.816301 6.773065 5.374501 4.474007 + 37 H 2.596487 2.867987 3.598521 3.129891 3.059068 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.100803 0.000000 + 8 C 2.769455 1.320168 0.000000 + 9 C 4.115861 2.369447 1.383725 0.000000 + 10 H 4.577218 2.622218 2.122674 1.083766 0.000000 + 11 O 4.745154 2.979303 2.452290 2.072759 2.444644 + 12 N 4.480755 2.782985 2.828325 2.876177 3.027059 + 13 C 3.031811 1.476290 2.472013 2.949642 2.615987 + 14 H 3.925179 2.125693 2.954365 3.087154 2.526576 + 15 H 3.525341 2.098981 2.656789 2.840432 2.357205 + 16 C 2.850524 2.363545 3.613011 4.383424 4.138414 + 17 H 3.893461 3.272627 4.511264 5.107868 4.682765 + 18 H 2.847074 2.877924 3.976728 4.792193 4.592829 + 19 C 2.174673 2.344695 3.620460 4.687270 4.736026 + 20 H 2.410069 3.283068 4.492883 5.651399 5.750361 + 21 C 5.235537 3.400839 3.736320 3.575137 3.281200 + 22 C 6.135741 4.111012 4.249045 3.644172 3.036920 + 23 C 7.085325 5.118949 5.443647 4.857540 4.081914 + 24 C 7.257741 5.501358 6.095920 5.779283 5.062356 + 25 C 6.518115 4.996402 5.750505 5.734901 5.212908 + 26 C 5.464112 3.954228 4.637998 4.758157 4.449724 + 27 H 6.318690 4.236738 4.048338 3.139004 2.546005 + 28 H 7.896080 5.876777 6.084406 5.309739 4.434463 + 29 H 8.167663 6.460316 7.098274 6.753956 5.966323 + 30 H 6.972075 5.685146 6.566415 6.686727 6.192980 + 31 H 5.100790 3.950965 4.731017 5.127233 5.007677 + 32 H 3.044763 2.787770 4.019828 4.952843 4.945220 + 33 C 5.194673 3.735344 2.515138 1.487453 2.212298 + 34 H 5.750639 4.353672 3.204106 2.140063 2.534176 + 35 H 5.028715 3.948312 2.630922 2.139890 3.096318 + 36 H 5.994939 4.380382 3.255691 2.121850 2.612734 + 37 H 2.690390 2.049302 1.085265 2.141335 3.086539 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.254069 0.000000 + 13 C 3.683162 3.343084 0.000000 + 14 H 3.358376 2.870246 1.091034 0.000000 + 15 H 4.104549 4.051964 1.088981 1.767985 0.000000 + 16 C 4.949894 4.362745 1.525822 2.178256 2.195594 + 17 H 5.499649 4.784310 2.168884 2.372024 2.769855 + 18 H 5.697746 5.261575 2.164538 3.030977 2.382871 + 19 C 4.823154 4.072940 2.400292 2.931030 3.316365 + 20 H 5.837111 5.083583 3.366592 3.965967 4.164706 + 21 C 2.283817 1.394903 3.352543 2.492607 4.058046 + 22 C 2.734902 2.434539 3.766664 2.792278 4.155682 + 23 C 4.119271 3.687709 4.442318 3.368124 4.781274 + 24 C 4.920066 4.165934 4.735742 3.659731 5.264002 + 25 C 4.682045 3.657410 4.420387 3.445191 5.192809 + 26 C 3.533181 2.389624 3.736126 2.880026 4.622305 + 27 H 2.445368 2.671388 4.044053 3.233377 4.218083 + 28 H 4.787231 4.567750 5.118743 4.091599 5.260421 + 29 H 5.982005 5.247432 5.564904 4.513200 6.022664 + 30 H 5.632103 4.523608 5.083931 4.203347 5.912872 + 31 H 3.843778 2.593102 3.981022 3.356074 4.990667 + 32 H 4.642932 3.670059 2.798054 2.928329 3.849485 + 33 C 2.722864 3.859225 4.418277 4.544876 4.179369 + 34 H 3.704057 4.795183 4.818207 5.003037 4.335171 + 35 H 3.121939 4.224323 4.911550 5.180711 4.760282 + 36 H 2.533434 3.769346 4.999140 4.901384 4.859792 + 37 H 2.883294 3.326795 3.414483 3.955332 3.637591 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087864 0.000000 + 18 H 1.089964 1.767744 0.000000 + 19 C 1.525581 2.184906 2.163961 0.000000 + 20 H 2.200032 2.711860 2.443192 1.086866 0.000000 + 21 C 4.298624 4.404528 5.297087 4.295212 5.332681 + 22 C 4.912733 4.917345 5.820971 5.275163 6.342268 + 23 C 5.371392 5.093993 6.281673 5.905677 6.917637 + 24 C 5.298241 4.807540 6.274687 5.722254 6.628308 + 25 C 4.744255 4.294848 5.800728 4.842448 5.678712 + 26 C 4.207020 4.070282 5.289295 4.035351 4.946385 + 27 H 5.387091 5.539469 6.185553 5.805818 6.891976 + 28 H 6.116437 5.814807 6.939582 6.806171 7.821015 + 29 H 5.999417 5.360941 6.925789 6.519190 7.359426 + 30 H 5.110516 4.523131 6.148986 5.097866 5.779261 + 31 H 4.188140 4.140426 5.261520 3.635285 4.421247 + 32 H 2.162307 2.422265 3.051269 1.092849 1.769385 + 33 C 5.832748 6.583897 6.153147 6.075573 6.993307 + 34 H 6.233465 6.961207 6.417880 6.681185 7.573746 + 35 H 6.195170 7.052957 6.455493 6.228263 7.054590 + 36 H 6.461710 7.115624 6.912469 6.661017 7.634828 + 37 H 4.328374 5.302042 4.603336 4.032944 4.753586 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.394474 0.000000 + 23 C 2.398212 1.387358 0.000000 + 24 C 2.771928 2.411182 1.389100 0.000000 + 25 C 2.400753 2.788928 2.408105 1.392799 0.000000 + 26 C 1.397273 2.426327 2.782920 2.407279 1.382877 + 27 H 2.145627 1.080903 2.156154 3.397115 3.869608 + 28 H 3.379094 2.138702 1.082003 2.144905 3.388796 + 29 H 3.853507 3.389745 2.145975 1.081580 2.148674 + 30 H 3.381847 3.870766 3.388969 2.149537 1.081849 + 31 H 2.146915 3.400642 3.866086 3.396973 2.153944 + 32 H 3.729564 4.839166 5.392970 5.044722 4.003105 + 33 C 4.671109 4.575421 5.815461 6.893463 6.953882 + 34 H 5.446211 5.154304 6.264809 7.410853 7.613537 + 35 H 5.262265 5.389407 6.693231 7.690140 7.597573 + 36 H 4.503967 4.270105 5.512902 6.671694 6.819181 + 37 H 4.466717 5.111440 6.371393 6.995330 6.538061 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.400864 0.000000 + 28 H 3.864913 2.481056 0.000000 + 29 H 3.385742 4.291039 2.471128 0.000000 + 30 H 2.135978 4.951412 4.283021 2.475985 0.000000 + 31 H 1.083328 4.283926 4.948076 4.291061 2.479610 + 32 H 3.199290 5.517373 6.373273 5.841896 4.169331 + 33 C 5.965769 3.802041 6.112470 7.855997 7.950249 + 34 H 6.740032 4.311538 6.409703 8.303389 8.623466 + 35 H 6.487345 4.694836 7.077454 8.693531 8.547732 + 36 H 5.872141 3.376995 5.746645 7.624321 7.852806 + 37 H 5.319875 4.878209 7.043228 8.025974 7.308946 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.662001 0.000000 + 33 C 6.343389 6.350753 0.000000 + 34 H 7.195944 7.054423 1.091402 0.000000 + 35 H 6.704963 6.557063 1.089375 1.771558 0.000000 + 36 H 6.326776 6.775337 1.092786 1.760769 1.769190 + 37 H 5.245423 4.463574 2.747101 3.506417 2.407994 + 36 37 + 36 H 0.000000 + 37 H 3.503458 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.248658 -0.816356 0.467687 + 2 6 0 2.511920 -0.956617 -1.047295 + 3 8 0 3.615692 -1.387075 -1.357675 + 4 8 0 1.555521 -0.694254 -1.846810 + 5 1 0 0.422359 -0.072485 -1.554896 + 6 1 0 3.201313 -0.630028 0.964193 + 7 7 0 1.290311 0.234310 0.844331 + 8 6 0 1.487148 1.501820 0.532052 + 9 6 0 0.499773 2.461249 0.670916 + 10 1 0 -0.366296 2.220527 1.276328 + 11 8 0 -0.287593 1.809097 -1.132160 + 12 7 0 -0.493423 0.579065 -1.263854 + 13 6 0 0.336847 -0.227673 1.872391 + 14 1 0 -0.675487 -0.279656 1.468866 + 15 1 0 0.340791 0.480008 2.700069 + 16 6 0 0.858616 -1.607924 2.260719 + 17 1 0 0.042146 -2.269202 2.542741 + 18 1 0 1.550005 -1.533910 3.100079 + 19 6 0 1.586421 -2.085845 1.008006 + 20 1 0 2.322746 -2.861790 1.200396 + 21 6 0 -1.687293 0.037807 -0.786917 + 22 6 0 -2.650463 0.830316 -0.163386 + 23 6 0 -3.802391 0.232225 0.326627 + 24 6 0 -3.997804 -1.136808 0.195631 + 25 6 0 -3.033055 -1.918873 -0.434863 + 26 6 0 -1.876666 -1.339724 -0.924453 + 27 1 0 -2.494660 1.896899 -0.082890 + 28 1 0 -4.554927 0.841353 0.809724 + 29 1 0 -4.900003 -1.594577 0.578122 + 30 1 0 -3.185530 -2.984324 -0.544236 + 31 1 0 -1.116629 -1.933311 -1.418010 + 32 1 0 0.869159 -2.461842 0.274193 + 33 6 0 0.721025 3.887085 0.309592 + 34 1 0 0.673131 4.530117 1.190144 + 35 1 0 1.687359 4.028584 -0.173022 + 36 1 0 -0.059467 4.217577 -0.380183 + 37 1 0 2.380390 1.726198 -0.042032 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4992930 0.3252967 0.2670872 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1529.9088418987 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1529.9061231085 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1529.8987314315 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45908 LenP2D= 93763. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.44D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999939 -0.001365 -0.003305 0.010424 Ang= -1.26 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20155392. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 763. + Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 1436 763. + Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 461. + Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1026 983. + Error on total polarization charges = 0.04340 + SCF Done: E(RM062X) = -879.403346030 A.U. after 13 cycles + NFock= 13 Conv=0.61D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.64 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45908 LenP2D= 93763. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.002960892 -0.000651258 -0.000691514 + 2 6 0.001444580 0.000430039 0.002587936 + 3 8 -0.001033972 -0.000031594 -0.000614363 + 4 8 0.003302482 -0.001041023 -0.003640470 + 5 1 -0.000933455 0.001712331 0.002588644 + 6 1 0.000233712 0.000069526 -0.000360602 + 7 7 0.001827726 -0.006349349 0.001199431 + 8 6 -0.007148964 0.003940453 -0.002828243 + 9 6 0.001962773 -0.000944910 0.000290259 + 10 1 -0.000295516 0.000211327 -0.000358341 + 11 8 0.001759746 -0.002350066 -0.001278912 + 12 7 0.001779586 0.005574604 0.003102637 + 13 6 0.001033336 0.001260073 -0.001285941 + 14 1 0.000001981 -0.000000446 -0.000676599 + 15 1 -0.000689880 0.000266435 0.000111241 + 16 6 -0.001309926 -0.001226678 0.000404196 + 17 1 0.000490720 -0.000169471 0.000792256 + 18 1 0.000212280 0.000557915 -0.000491823 + 19 6 0.001071819 -0.000346408 -0.000003061 + 20 1 -0.000325935 -0.000335161 0.000021753 + 21 6 -0.001123944 -0.000888849 0.001526935 + 22 6 -0.000517467 0.000020716 0.000122190 + 23 6 0.000158740 0.000449224 -0.000115829 + 24 6 0.000357593 -0.000133728 -0.000216192 + 25 6 -0.000137907 -0.000290380 0.000029763 + 26 6 0.000632648 0.000217538 -0.000037279 + 27 1 0.000053922 -0.000134776 0.000102130 + 28 1 0.000048232 0.000007407 -0.000019204 + 29 1 0.000016691 0.000001665 -0.000004722 + 30 1 0.000030342 0.000059600 0.000037931 + 31 1 -0.000086481 0.000022821 0.000093592 + 32 1 0.000305572 0.000714410 0.000102647 + 33 6 -0.000034493 -0.000841735 -0.000232570 + 34 1 0.000092745 0.000093241 -0.000084735 + 35 1 -0.000196410 -0.000017671 -0.000282823 + 36 1 -0.000256301 0.000361963 0.000041959 + 37 1 0.000234321 -0.000217786 0.000067723 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007148964 RMS 0.001513294 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.029243810 RMS 0.003270922 + Search for a saddle point. + Step number 26 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 25 26 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 + Eigenvalues --- -0.24898 0.00133 0.00253 0.00568 0.00973 + Eigenvalues --- 0.01128 0.01616 0.01688 0.01793 0.01887 + Eigenvalues --- 0.01971 0.02021 0.02221 0.02265 0.02361 + Eigenvalues --- 0.02406 0.02454 0.02613 0.02760 0.02886 + Eigenvalues --- 0.02913 0.03310 0.03671 0.03858 0.04020 + Eigenvalues --- 0.04240 0.04355 0.04637 0.04969 0.05112 + Eigenvalues --- 0.05489 0.05559 0.05664 0.05828 0.06154 + Eigenvalues --- 0.06471 0.06860 0.07191 0.07487 0.08760 + Eigenvalues --- 0.09426 0.09722 0.10465 0.10672 0.10918 + Eigenvalues --- 0.11307 0.11932 0.12062 0.12333 0.12917 + Eigenvalues --- 0.13705 0.14433 0.14727 0.15645 0.16116 + Eigenvalues --- 0.17508 0.18136 0.18886 0.18920 0.19382 + Eigenvalues --- 0.20263 0.21156 0.21715 0.21993 0.22712 + Eigenvalues --- 0.24336 0.24399 0.27223 0.27598 0.27779 + Eigenvalues --- 0.29026 0.30136 0.30521 0.31844 0.32712 + Eigenvalues --- 0.32841 0.32863 0.33162 0.33190 0.33492 + Eigenvalues --- 0.33665 0.33828 0.34133 0.34283 0.34420 + Eigenvalues --- 0.35423 0.35534 0.35570 0.35712 0.35726 + Eigenvalues --- 0.35758 0.36623 0.38228 0.41079 0.42673 + Eigenvalues --- 0.45104 0.45760 0.47214 0.50674 0.52122 + Eigenvalues --- 0.54366 0.63062 0.79069 1.22704 2.79198 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D26 + 1 -0.40116 -0.37491 -0.25667 0.22903 0.21918 + D24 R8 D39 A2 D41 + 1 0.20971 0.19847 0.17678 0.14349 -0.13499 + RFO step: Lambda0=6.519676435D-04 Lambda=-2.76672813D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.04159229 RMS(Int)= 0.00107585 + Iteration 2 RMS(Cart)= 0.00896555 RMS(Int)= 0.00004577 + Iteration 3 RMS(Cart)= 0.00002843 RMS(Int)= 0.00004513 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004513 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91787 -0.00417 0.00000 -0.00593 -0.00593 2.91194 + R2 2.06040 0.00010 0.00000 0.00131 0.00131 2.06171 + R3 2.78001 -0.00058 0.00000 -0.00283 -0.00278 2.77723 + R4 2.89203 0.00005 0.00000 -0.00026 -0.00025 2.89177 + R5 2.31439 -0.00073 0.00000 0.00026 0.00026 2.31465 + R6 2.40728 -0.00530 0.00000 0.00092 0.00092 2.40819 + R7 2.50406 0.00160 0.00000 0.03694 0.03694 2.54100 + R8 2.19394 -0.00004 0.00000 -0.00381 -0.00381 2.19013 + R9 2.49476 0.00318 0.00000 0.01427 0.01427 2.50902 + R10 2.78978 -0.00136 0.00000 -0.00433 -0.00432 2.78546 + R11 2.61486 -0.00177 0.00000 -0.01430 -0.01430 2.60056 + R12 2.05085 0.00008 0.00000 0.00029 0.00029 2.05114 + R13 2.04802 -0.00007 0.00000 0.00003 0.00003 2.04806 + R14 2.81088 -0.00024 0.00000 -0.00041 -0.00041 2.81047 + R15 2.36985 -0.00222 0.00000 -0.01612 -0.01612 2.35373 + R16 2.63598 0.00142 0.00000 0.00582 0.00582 2.64180 + R17 2.06176 0.00019 0.00000 -0.00003 -0.00003 2.06172 + R18 2.05788 0.00025 0.00000 0.00055 0.00055 2.05842 + R19 2.88339 0.00079 0.00000 0.00215 0.00210 2.88549 + R20 2.05577 0.00006 0.00000 -0.00020 -0.00020 2.05556 + R21 2.05973 -0.00011 0.00000 0.00042 0.00042 2.06015 + R22 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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.357314 -0.605933 0.288856 + 2 6 0 2.530858 -0.820960 -1.227096 + 3 8 0 3.625503 -1.242536 -1.579662 + 4 8 0 1.532801 -0.606082 -1.989792 + 5 1 0 0.371140 -0.073860 -1.571050 + 6 1 0 3.327756 -0.311603 0.691238 + 7 7 0 1.344785 0.381382 0.688668 + 8 6 0 1.416136 1.652806 0.312867 + 9 6 0 0.401111 2.559277 0.517414 + 10 1 0 -0.394784 2.300993 1.206201 + 11 8 0 -0.450959 1.758502 -1.201639 + 12 7 0 -0.562700 0.518181 -1.223731 + 13 6 0 0.530746 -0.091571 1.822837 + 14 1 0 -0.499511 -0.271382 1.512101 + 15 1 0 0.524844 0.670765 2.600858 + 16 6 0 1.219674 -1.384851 2.252176 + 17 1 0 0.511410 -2.094062 2.674784 + 18 1 0 1.985400 -1.173439 2.998817 + 19 6 0 1.863975 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2.472302 3.239831 3.730421 + 7 N 1.469645 2.553928 3.603347 2.860871 2.502310 + 8 C 2.447099 3.119873 4.104385 3.227758 2.760894 + 9 C 3.727939 4.359489 5.408162 4.193602 3.360951 + 10 H 4.106797 4.922084 6.039896 4.730860 3.733589 + 11 O 3.962136 3.942779 5.076088 3.185552 2.042024 + 12 N 3.475346 3.370966 4.557177 2.498388 1.158965 + 13 C 2.440085 3.719483 4.741228 3.975547 3.397684 + 14 H 3.125652 4.121696 5.245749 4.062705 3.209808 + 15 H 3.214539 4.571933 5.545409 4.870358 4.240625 + 16 C 2.399075 3.760653 4.526726 4.324213 4.129862 + 17 H 3.363710 4.574236 5.340692 5.001559 4.704041 + 18 H 2.793613 4.275525 4.863866 5.041127 4.969768 + 19 C 1.530260 2.526195 3.160241 3.236435 3.455855 + 20 H 2.175993 2.946306 3.166437 3.866100 4.349475 + 21 C 4.154824 4.304103 5.501400 3.520760 2.250844 + 22 C 5.162165 5.527708 6.747156 4.812034 3.494890 + 23 C 6.088262 6.553690 7.752459 5.890216 4.636206 + 24 C 6.183561 6.592633 7.719896 5.966501 4.869784 + 25 C 5.377247 5.610057 6.661826 4.986133 4.072639 + 26 C 4.291159 4.357658 5.448562 3.640948 2.696878 + 27 H 5.466228 5.850999 7.068595 5.148756 3.817863 + 28 H 6.967106 7.515491 8.726070 6.872913 5.588209 + 29 H 7.113566 7.574879 8.673642 6.988256 5.930340 + 30 H 5.834105 6.005398 6.941381 5.453827 4.742611 + 31 H 3.906206 3.707328 4.682216 2.997804 2.412004 + 32 H 2.154262 2.609392 3.347077 2.939934 3.067989 + 33 C 4.948423 5.365651 6.301025 5.123748 4.364942 + 34 H 5.615458 6.220305 7.123221 6.098215 5.347041 + 35 H 4.912609 5.134814 5.919525 4.961366 4.451549 + 36 H 5.615382 5.866561 6.858005 5.394637 4.483949 + 37 H 2.594372 2.878540 3.653305 3.080068 2.980714 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.100573 0.000000 + 8 C 2.767012 1.327718 0.000000 + 9 C 4.103342 2.379722 1.376156 0.000000 + 10 H 4.576915 2.641751 2.120760 1.083784 0.000000 + 11 O 4.706060 2.948629 2.406438 2.079040 2.468835 + 12 N 4.414894 2.704530 2.750327 2.850717 3.018473 + 13 C 3.025259 1.474003 2.471190 2.957691 2.638411 + 14 H 3.914512 2.122633 2.968226 3.132596 2.592616 + 15 H 3.531007 2.100600 2.644563 2.814699 2.334186 + 16 C 2.834148 2.362158 3.609276 4.385840 4.157641 + 17 H 3.878585 3.281311 4.520642 5.130300 4.721698 + 18 H 2.805281 2.857385 3.940311 4.753999 4.577163 + 19 C 2.168210 2.343973 3.627626 4.702692 4.765156 + 20 H 2.407655 3.285082 4.499515 5.662100 5.775983 + 21 C 5.165163 3.312105 3.656878 3.541436 3.258355 + 22 C 6.081677 4.046578 4.182952 3.613531 3.011408 + 23 C 7.023182 5.046828 5.374580 4.822427 4.049269 + 24 C 7.175589 5.407487 6.014379 5.736490 5.024462 + 25 C 6.422231 4.887403 5.662526 5.691415 5.178165 + 26 C 5.368613 3.841418 4.548149 4.716917 4.420440 + 27 H 6.280913 4.196701 3.997942 3.118568 2.529588 + 28 H 7.844048 5.818896 6.025575 5.280241 4.404839 + 29 H 8.084284 6.367742 7.017712 6.710346 5.926530 + 30 H 6.866667 5.570685 6.476266 6.641361 6.156995 + 31 H 4.992601 3.830775 4.639199 5.086200 4.981210 + 32 H 3.040761 2.780009 4.029665 4.979942 4.982738 + 33 C 5.175276 3.743275 2.508957 1.487235 2.211172 + 34 H 5.718872 4.365798 3.197437 2.141086 2.546134 + 35 H 5.008979 3.952389 2.627448 2.139630 3.097056 + 36 H 5.988747 4.389721 3.252796 2.123715 2.599485 + 37 H 2.681850 2.049232 1.085417 2.133424 3.083309 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.245539 0.000000 + 13 C 3.678855 3.293782 0.000000 + 14 H 3.389273 2.848189 1.091017 0.000000 + 15 H 4.073616 3.979135 1.089269 1.767013 0.000000 + 16 C 4.959890 4.345148 1.526933 2.177871 2.197709 + 17 H 5.549329 4.814140 2.176271 2.386620 2.765848 + 18 H 5.672385 5.213857 2.160875 3.032954 2.385934 + 19 C 4.831380 4.057277 2.396307 2.915433 3.319682 + 20 H 5.840069 5.067077 3.366834 3.952089 4.176227 + 21 C 2.285468 1.397981 3.278859 2.430094 3.961257 + 22 C 2.744334 2.436779 3.714315 2.760335 4.069573 + 23 C 4.127717 3.688495 4.375393 3.310410 4.682711 + 24 C 4.922603 4.164051 4.641049 3.559929 5.146096 + 25 C 4.680939 3.656463 4.310076 3.322769 5.068813 + 26 C 3.527921 2.387850 3.631187 2.768707 4.506505 + 27 H 2.459700 2.673541 4.019910 3.242264 4.156643 + 28 H 4.799806 4.569621 5.067388 4.055447 5.175328 + 29 H 5.985244 5.245561 5.470092 4.413977 5.904632 + 30 H 5.629212 4.522538 4.966131 4.072742 5.785215 + 31 H 3.832055 2.589084 3.874148 3.247301 4.879030 + 32 H 4.669157 3.679625 2.783277 2.897318 3.838346 + 33 C 2.718142 3.833761 4.428905 4.592876 4.164731 + 34 H 3.715805 4.782063 4.840166 5.071520 4.334686 + 35 H 3.075626 4.165378 4.919579 5.215519 4.757263 + 36 H 2.553981 3.773168 5.005734 4.944579 4.830282 + 37 H 2.822675 3.243642 3.409492 3.961919 3.629030 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087758 0.000000 + 18 H 1.090185 1.767821 0.000000 + 19 C 1.526003 2.190980 2.160427 0.000000 + 20 H 2.201711 2.709496 2.448370 1.086650 0.000000 + 21 C 4.267763 4.424259 5.248636 4.264326 5.305542 + 22 C 4.897350 4.947428 5.789314 5.258562 6.328217 + 23 C 5.342019 5.107141 6.246575 5.874166 6.890704 + 24 C 5.242114 4.792720 6.222085 5.663965 6.576502 + 25 C 4.672013 4.267241 5.733502 4.766255 5.610262 + 26 C 4.144338 4.060480 5.221724 3.967554 4.886867 + 27 H 5.389084 5.582087 6.165300 5.806355 6.892686 + 28 H 6.096575 5.832471 6.914702 6.783144 7.801799 + 29 H 5.938868 5.335410 6.873725 6.456158 7.302406 + 30 H 5.023496 4.474291 6.072851 5.004754 5.692644 + 31 H 4.116512 4.122336 5.184321 3.551857 4.346463 + 32 H 2.162064 2.438195 3.051368 1.092104 1.768668 + 33 C 5.832834 6.604922 6.109731 6.085356 6.996786 + 34 H 6.234043 6.982563 6.370657 6.687472 7.570154 + 35 H 6.190834 7.066582 6.411020 6.228635 7.049441 + 36 H 6.468560 7.146657 6.876386 6.684063 7.653425 + 37 H 4.317141 5.303661 4.556919 4.031785 4.751208 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393732 0.000000 + 23 C 2.395384 1.386876 0.000000 + 24 C 2.767133 2.410513 1.389556 0.000000 + 25 C 2.398757 2.790911 2.410056 1.392596 0.000000 + 26 C 1.396184 2.427805 2.783716 2.405868 1.382964 + 27 H 2.145376 1.080849 2.156742 3.397337 3.871544 + 28 H 3.376929 2.138626 1.081860 2.145298 3.390122 + 29 H 3.848741 3.388684 2.145573 1.081609 2.147841 + 30 H 3.380388 3.872576 3.390579 2.149636 1.081677 + 31 H 2.146321 3.401398 3.866632 3.395953 2.154246 + 32 H 3.716391 4.834209 5.368249 4.991094 3.931547 + 33 C 4.645278 4.554650 5.793486 6.864635 6.922309 + 34 H 5.439592 5.162358 6.273717 7.408291 7.601578 + 35 H 5.209105 5.346105 6.651467 7.639674 7.540842 + 36 H 4.498037 4.254824 5.493280 6.652902 6.807012 + 37 H 4.388201 5.046707 6.304100 6.915236 6.450173 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.401678 0.000000 + 28 H 3.865564 2.482864 0.000000 + 29 H 3.384335 4.291071 2.470390 0.000000 + 30 H 2.136640 4.953185 4.283824 2.475326 0.000000 + 31 H 1.083107 4.283629 4.948483 4.290254 2.481253 + 32 H 3.143298 5.528670 6.354449 5.780936 4.077056 + 33 C 5.933293 3.788670 6.096845 7.827308 7.916390 + 34 H 6.723241 4.331952 6.429720 8.302244 8.606652 + 35 H 6.426823 4.660027 7.045176 8.644709 8.488287 + 36 H 5.864271 3.359931 5.725018 7.603334 7.841149 + 37 H 5.229017 4.827252 6.985791 7.946664 7.217683 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.589716 0.000000 + 33 C 6.307629 6.373779 0.000000 + 34 H 7.169925 7.076641 1.091613 0.000000 + 35 H 6.638659 6.566105 1.089347 1.771806 0.000000 + 36 H 6.321888 6.814200 1.093024 1.759125 1.768534 + 37 H 5.148645 4.467641 2.735677 3.486691 2.396666 + 36 37 + 36 H 0.000000 + 37 H 3.503655 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.219164 -0.786865 0.471862 + 2 6 0 2.536499 -0.923733 -1.029813 + 3 8 0 3.637142 -1.389766 -1.297538 + 4 8 0 1.635802 -0.604842 -1.873050 + 5 1 0 0.467785 -0.028327 -1.539239 + 6 1 0 3.157395 -0.575771 0.987092 + 7 7 0 1.225988 0.235190 0.830833 + 8 6 0 1.404901 1.519598 0.546013 + 9 6 0 0.425026 2.472571 0.705681 + 10 1 0 -0.450670 2.223520 1.293659 + 11 8 0 -0.287124 1.826006 -1.137469 + 12 7 0 -0.463332 0.598120 -1.249783 + 13 6 0 0.274553 -0.252505 1.845530 + 14 1 0 -0.726322 -0.351171 1.422643 + 15 1 0 0.229774 0.462374 2.666170 + 16 6 0 0.843990 -1.607909 2.258017 + 17 1 0 0.058290 -2.296172 2.561638 + 18 1 0 1.538811 -1.486992 3.089345 + 19 6 0 1.589694 -2.073401 1.010649 + 20 1 0 2.343469 -2.830920 1.207618 + 21 6 0 -1.654346 0.027649 -0.791092 + 22 6 0 -2.648877 0.797748 -0.190806 + 23 6 0 -3.790611 0.169148 0.283251 + 24 6 0 -3.942143 -1.206400 0.157663 + 25 6 0 -2.945592 -1.965114 -0.451075 + 26 6 0 -1.798522 -1.354646 -0.924517 + 27 1 0 -2.522902 1.868404 -0.112957 + 28 1 0 -4.568832 0.757832 0.750418 + 29 1 0 -4.836878 -1.687919 0.528425 + 30 1 0 -3.065462 -3.035062 -0.555332 + 31 1 0 -1.012935 -1.927376 -1.401962 + 32 1 0 0.885657 -2.467239 0.274500 + 33 6 0 0.640020 3.901321 0.353092 + 34 1 0 0.609348 4.537869 1.239367 + 35 1 0 1.596572 4.046614 -0.147483 + 36 1 0 -0.152929 4.241232 -0.318021 + 37 1 0 2.302148 1.759967 -0.015504 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4982358 0.3304250 0.2694686 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1534.3706673891 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1534.3679492172 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1534.3606163620 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45968 LenP2D= 93984. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.32D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999941 -0.003217 0.006509 -0.008120 Ang= -1.25 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20358075. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 753. + Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 772 753. + Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 116. + Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2600 2545. + Error on total polarization charges = 0.04335 + SCF Done: E(RM062X) = -879.404257765 A.U. after 13 cycles + NFock= 13 Conv=0.53D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45968 LenP2D= 93984. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000292148 -0.001370166 0.000460562 + 2 6 0.000941821 0.001419191 -0.000801274 + 3 8 -0.000195341 -0.000676279 0.000250348 + 4 8 -0.000220306 -0.000140078 0.000626658 + 5 1 -0.001220320 0.000981323 0.000051461 + 6 1 -0.000169719 0.000498838 0.000035561 + 7 7 -0.000521134 0.001167805 -0.000633844 + 8 6 0.001588462 -0.000997859 0.000692068 + 9 6 0.000084113 0.000803461 0.000439009 + 10 1 -0.000383691 -0.000274040 -0.000540514 + 11 8 -0.000307892 0.001324896 0.000316175 + 12 7 0.000338464 -0.003013868 -0.000948538 + 13 6 0.000018656 0.000229890 0.000479876 + 14 1 0.000416006 -0.000188453 -0.000004502 + 15 1 -0.000204580 -0.000057962 -0.000047858 + 16 6 -0.000236541 -0.000014658 -0.000043928 + 17 1 0.000103857 0.000036226 0.000215218 + 18 1 0.000178848 0.000168099 -0.000223661 + 19 6 0.000352347 -0.000232864 0.000105381 + 20 1 -0.000109749 -0.000114304 -0.000060515 + 21 6 -0.000045727 0.000189412 -0.000362025 + 22 6 0.000090742 0.000030375 -0.000195073 + 23 6 -0.000058750 -0.000157589 0.000063079 + 24 6 -0.000083394 0.000082310 0.000089304 + 25 6 0.000060650 0.000062725 0.000009604 + 26 6 -0.000065527 -0.000001385 0.000046451 + 27 1 0.000013403 0.000012243 0.000001477 + 28 1 -0.000015520 -0.000002655 -0.000009991 + 29 1 -0.000001933 0.000006060 -0.000001822 + 30 1 -0.000008726 -0.000006720 0.000008054 + 31 1 0.000066638 0.000012826 0.000049026 + 32 1 -0.000195156 0.000119031 -0.000131193 + 33 6 0.000005658 0.000168478 -0.000001909 + 34 1 0.000229250 -0.000052659 -0.000018689 + 35 1 -0.000075996 -0.000042936 -0.000129133 + 36 1 -0.000052512 -0.000011385 0.000182311 + 37 1 -0.000024252 0.000042672 0.000032848 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003013868 RMS 0.000523396 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006062923 RMS 0.000730046 + Search for a saddle point. + Step number 27 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 24 25 26 27 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 + Eigenvalues --- -0.25142 0.00048 0.00201 0.00536 0.00965 + Eigenvalues --- 0.01134 0.01593 0.01688 0.01791 0.01887 + Eigenvalues --- 0.01970 0.02021 0.02217 0.02266 0.02349 + Eigenvalues --- 0.02402 0.02438 0.02614 0.02761 0.02887 + Eigenvalues --- 0.02913 0.03320 0.03675 0.03858 0.04021 + Eigenvalues --- 0.04238 0.04359 0.04649 0.04975 0.05114 + Eigenvalues --- 0.05502 0.05568 0.05672 0.05834 0.06156 + Eigenvalues --- 0.06703 0.06897 0.07251 0.07480 0.08760 + Eigenvalues --- 0.09426 0.09727 0.10465 0.10662 0.10918 + Eigenvalues --- 0.11307 0.11933 0.12062 0.12332 0.12921 + Eigenvalues --- 0.13708 0.14433 0.14725 0.15659 0.16157 + Eigenvalues --- 0.17502 0.18137 0.18847 0.18915 0.19377 + Eigenvalues --- 0.20292 0.21154 0.21747 0.21990 0.22710 + Eigenvalues --- 0.24338 0.24391 0.27236 0.27602 0.27789 + Eigenvalues --- 0.29037 0.30150 0.30533 0.31844 0.32712 + Eigenvalues --- 0.32841 0.32863 0.33162 0.33191 0.33492 + Eigenvalues --- 0.33664 0.33828 0.34132 0.34283 0.34420 + Eigenvalues --- 0.35423 0.35534 0.35570 0.35712 0.35726 + Eigenvalues --- 0.35758 0.36623 0.38232 0.41079 0.42673 + Eigenvalues --- 0.45104 0.45760 0.47212 0.50674 0.52124 + Eigenvalues --- 0.54367 0.63071 0.79072 1.23367 2.79612 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D26 + 1 -0.40053 -0.36740 -0.25641 0.22881 0.22093 + D24 R8 D39 A2 D41 + 1 0.21684 0.19487 0.17948 0.14426 -0.13542 + RFO step: Lambda0=1.442390434D-05 Lambda=-8.65106774D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.08239606 RMS(Int)= 0.00335590 + Iteration 2 RMS(Cart)= 0.01742120 RMS(Int)= 0.00015088 + Iteration 3 RMS(Cart)= 0.00014622 RMS(Int)= 0.00014299 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014299 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91194 0.00069 0.00000 0.00602 0.00602 2.91796 + R2 2.06171 -0.00000 0.00000 0.00131 0.00131 2.06301 + R3 2.77723 -0.00021 0.00000 0.00603 0.00626 2.78348 + R4 2.89177 -0.00007 0.00000 -0.00494 -0.00494 2.88683 + R5 2.31465 -0.00002 0.00000 0.00200 0.00200 2.31665 + R6 2.40819 0.00117 0.00000 -0.00655 -0.00655 2.40164 + R7 2.54100 0.00059 0.00000 0.07011 0.07011 2.61111 + R8 2.19013 -0.00104 0.00000 -0.04779 -0.04778 2.14234 + R9 2.50902 -0.00046 0.00000 -0.00251 -0.00251 2.50652 + R10 2.78546 0.00008 0.00000 0.00323 0.00338 2.78884 + R11 2.60056 0.00055 0.00000 0.00209 0.00209 2.60265 + R12 2.05114 -0.00003 0.00000 -0.00043 -0.00043 2.05071 + R13 2.04806 0.00001 0.00000 -0.00083 -0.00083 2.04723 + R14 2.81047 0.00005 0.00000 -0.00116 -0.00116 2.80931 + R15 2.35373 0.00130 0.00000 0.00475 0.00475 2.35847 + R16 2.64180 -0.00018 0.00000 -0.00201 -0.00201 2.63980 + R17 2.06172 -0.00036 0.00000 -0.00101 -0.00101 2.06071 + R18 2.05842 -0.00008 0.00000 -0.00188 -0.00188 2.05654 + R19 2.88549 0.00009 0.00000 -0.00238 -0.00253 2.88296 + R20 2.05556 -0.00001 0.00000 -0.00028 -0.00028 2.05528 + R21 2.06015 0.00001 0.00000 0.00135 0.00135 2.06150 + R22 2.88373 0.00016 0.00000 -0.00049 -0.00068 2.88304 + R23 2.05347 -0.00002 0.00000 -0.00128 -0.00128 2.05219 + R24 2.06378 0.00016 0.00000 0.00372 0.00372 2.06749 + R25 2.63377 -0.00006 0.00000 -0.00134 -0.00134 2.63243 + R26 2.63840 -0.00003 0.00000 -0.00027 -0.00027 2.63814 + R27 2.62081 0.00016 0.00000 0.00092 0.00092 2.62173 + R28 2.04251 0.00001 0.00000 0.00015 0.00015 2.04266 + R29 2.62588 -0.00010 0.00000 -0.00054 -0.00055 2.62534 + R30 2.04442 0.00000 0.00000 -0.00008 -0.00008 2.04434 + R31 2.63162 0.00004 0.00000 0.00053 0.00053 2.63216 + R32 2.04394 -0.00000 0.00000 -0.00002 -0.00002 2.04392 + R33 2.61342 0.00001 0.00000 -0.00017 -0.00017 2.61325 + R34 2.04407 0.00001 0.00000 0.00003 0.00003 2.04411 + R35 2.04677 0.00002 0.00000 0.00020 0.00020 2.04697 + R36 2.06285 -0.00004 0.00000 0.00051 0.00051 2.06336 + R37 2.05857 -0.00001 0.00000 0.00007 0.00007 2.05863 + R38 2.06552 -0.00006 0.00000 -0.00111 -0.00111 2.06440 + A1 1.87581 -0.00015 0.00000 0.00029 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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.316609 -0.626566 0.280802 + 2 6 0 2.461672 -0.874861 -1.236300 + 3 8 0 3.475390 -1.480105 -1.566349 + 4 8 0 1.515302 -0.513292 -2.003646 + 5 1 0 0.299025 0.020373 -1.622750 + 6 1 0 3.292781 -0.314488 0.656970 + 7 7 0 1.319148 0.380682 0.680948 + 8 6 0 1.431233 1.651247 0.317057 + 9 6 0 0.457160 2.595535 0.554449 + 10 1 0 -0.352608 2.351046 1.231308 + 11 8 0 -0.530809 1.807979 -1.195080 + 12 7 0 -0.624744 0.564903 -1.254830 + 13 6 0 0.534605 -0.073342 1.845554 + 14 1 0 -0.484694 -0.323030 1.549181 + 15 1 0 0.495164 0.719625 2.589855 + 16 6 0 1.282914 -1.318850 2.310513 + 17 1 0 0.632159 -2.010781 2.840267 + 18 1 0 2.104194 -1.035346 2.970198 + 19 6 0 1.838499 -1.882983 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3.205905 3.777808 + 7 N 1.472955 2.560780 3.627983 2.836320 2.545093 + 8 C 2.444103 3.139418 4.187023 3.174579 2.775698 + 9 C 3.730197 4.389590 5.497121 4.162729 3.375894 + 10 H 4.110274 4.941228 6.095751 4.707275 3.741966 + 11 O 4.026540 4.019237 5.196053 3.198225 2.016695 + 12 N 3.525524 3.405764 4.592407 2.510583 1.133679 + 13 C 2.435169 3.722076 4.718929 3.996456 3.477559 + 14 H 3.090020 4.092004 5.169877 4.081515 3.285314 + 15 H 3.234443 4.587919 5.567279 4.864259 4.274748 + 16 C 2.380653 3.763839 4.456794 4.394871 4.269908 + 17 H 3.362185 4.610406 5.271039 5.146446 4.914783 + 18 H 2.728566 4.224710 4.760069 5.035718 5.046618 + 19 C 1.527643 2.536622 3.075852 3.322801 3.592392 + 20 H 2.178230 2.938598 3.040745 3.933602 4.467826 + 21 C 4.164105 4.281968 5.443588 3.519805 2.230017 + 22 C 5.181506 5.521930 6.716482 4.812027 3.471113 + 23 C 6.079262 6.514686 7.661750 5.884524 4.615252 + 24 C 6.138687 6.509418 7.549278 5.953667 4.853216 + 25 C 5.313833 5.500128 6.446194 4.969163 4.060707 + 26 C 4.249254 4.268169 5.276637 3.627490 2.685116 + 27 H 5.512753 5.881889 7.103740 5.153761 3.791348 + 28 H 6.966443 7.488334 8.655466 6.868930 5.566308 + 29 H 7.056964 7.479034 8.476740 6.973270 5.914590 + 30 H 5.745721 5.864540 6.664676 5.432406 4.735259 + 31 H 3.844516 3.585912 4.461321 2.977653 2.407422 + 32 H 2.151316 2.641795 3.270203 3.084021 3.217602 + 33 C 4.947397 5.394537 6.418364 5.067387 4.347635 + 34 H 5.594808 6.228496 7.214379 6.031862 5.339041 + 35 H 4.908628 5.149765 6.049200 4.858884 4.391537 + 36 H 5.633865 5.927285 7.004079 5.381364 4.481594 + 37 H 2.589326 2.900922 3.777057 2.996994 2.977555 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.092622 0.000000 + 8 C 2.728556 1.326392 0.000000 + 9 C 4.064418 2.380041 1.377263 0.000000 + 10 H 4.552340 2.641968 2.123126 1.083346 0.000000 + 11 O 4.749189 2.996497 2.482082 2.158050 2.492797 + 12 N 4.446944 2.749525 2.806780 2.927025 3.073312 + 13 C 3.013042 1.475789 2.472743 2.965781 2.653696 + 14 H 3.881422 2.122000 3.014412 3.224066 2.696140 + 15 H 3.554166 2.106598 2.628642 2.768278 2.286023 + 16 C 2.789716 2.354826 3.580132 4.368986 4.160258 + 17 H 3.837071 3.294497 4.518359 5.145264 4.752268 + 18 H 2.698778 2.803943 3.835338 4.661744 4.530702 + 19 C 2.167310 2.345173 3.623792 4.708450 4.772685 + 20 H 2.429145 3.296007 4.499258 5.669764 5.790448 + 21 C 5.171524 3.336848 3.711989 3.646683 3.360312 + 22 C 6.103847 4.084906 4.268548 3.759679 3.157314 + 23 C 7.023766 5.065734 5.445526 4.959526 4.193686 + 24 C 7.142492 5.399307 6.054116 5.845907 5.146479 + 25 C 6.368879 4.863038 5.676379 5.773502 5.275110 + 26 C 5.330662 3.827785 4.561887 4.789652 4.503233 + 27 H 6.328533 4.255638 4.110990 3.291624 2.689832 + 28 H 7.855160 5.845575 6.109889 5.429715 4.558116 + 29 H 8.041614 6.352846 7.053813 6.818813 6.048586 + 30 H 6.789143 5.529676 6.471201 6.707752 6.242018 + 31 H 4.932127 3.798490 4.622468 5.125972 5.034145 + 32 H 3.047528 2.754247 4.019607 4.977711 4.963688 + 33 C 5.128382 3.743041 2.510274 1.486620 2.213384 + 34 H 5.643234 4.359482 3.185594 2.140507 2.577433 + 35 H 4.966879 3.951617 2.629963 2.138235 3.099147 + 36 H 5.962069 4.394404 3.264526 2.122711 2.571306 + 37 H 2.635107 2.048766 1.085187 2.133688 3.084549 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.248051 0.000000 + 13 C 3.730943 3.371028 0.000000 + 14 H 3.474808 2.944574 1.090482 0.000000 + 15 H 4.069750 4.007460 1.088272 1.769252 0.000000 + 16 C 5.035457 4.460869 1.525595 2.166962 2.203171 + 17 H 5.676218 4.998377 2.180055 2.400577 2.745285 + 18 H 5.690103 5.278140 2.157286 3.037931 2.411132 + 19 C 4.907486 4.144027 2.383083 2.850486 3.329472 + 20 H 5.911386 5.138428 3.369164 3.891545 4.216578 + 21 C 2.290946 1.396920 3.353812 2.527240 3.998175 + 22 C 2.747948 2.433324 3.787501 2.863471 4.109507 + 23 C 4.131376 3.685561 4.430393 3.378641 4.719242 + 24 C 4.926019 4.161563 4.679445 3.592318 5.176445 + 25 C 4.684319 3.654758 4.345760 3.343637 5.096606 + 26 C 3.531894 2.387196 3.684400 2.817549 4.538228 + 27 H 2.461791 2.669062 4.095810 3.353394 4.194081 + 28 H 4.803237 4.566544 5.119235 4.120633 5.211352 + 29 H 5.988539 5.243045 5.497357 4.428684 5.931333 + 30 H 5.632548 4.521478 4.987157 4.068267 5.807368 + 31 H 3.833976 2.588367 3.915564 3.275222 4.902153 + 32 H 4.727436 3.750215 2.725135 2.767218 3.790143 + 33 C 2.780391 3.887307 4.437165 4.687983 4.124992 + 34 H 3.788489 4.853338 4.849035 5.183710 4.302134 + 35 H 3.107636 4.174672 4.928772 5.290933 4.741082 + 36 H 2.611406 3.834455 5.010270 5.037939 4.763785 + 37 H 2.903878 3.285697 3.408466 3.996446 3.621742 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087608 0.000000 + 18 H 1.090899 1.770662 0.000000 + 19 C 1.525641 2.198769 2.155344 0.000000 + 20 H 2.210098 2.702089 2.476013 1.085974 0.000000 + 21 C 4.384874 4.622724 5.341450 4.306666 5.331262 + 22 C 4.998101 5.110185 5.886118 5.285624 6.346343 + 23 C 5.429330 5.258426 6.356064 5.865890 6.871816 + 24 C 5.326316 4.961952 6.338751 5.627670 6.522061 + 25 C 4.768507 4.475320 5.847436 4.731580 5.550582 + 26 C 4.261555 4.288730 5.325436 3.975720 4.870006 + 27 H 5.480983 5.718446 6.246838 5.848942 6.931976 + 28 H 6.172463 5.955144 7.022443 6.771645 7.782991 + 29 H 6.008757 5.482045 6.992463 6.400380 7.226342 + 30 H 5.109327 4.679903 6.185642 4.947078 5.602224 + 31 H 4.232602 4.358866 5.273675 3.566784 4.329143 + 32 H 2.158843 2.467766 3.053846 1.094070 1.772109 + 33 C 5.807369 6.611470 5.997317 6.087532 6.998681 + 34 H 6.188840 6.963104 6.233755 6.669563 7.550090 + 35 H 6.162439 7.067475 6.294262 6.226398 7.047492 + 36 H 6.459937 7.178191 6.782298 6.707404 7.676037 + 37 H 4.277728 5.291104 4.428158 4.025403 4.744267 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393024 0.000000 + 23 C 2.394335 1.387362 0.000000 + 24 C 2.765762 2.410747 1.389268 0.000000 + 25 C 2.397459 2.791137 2.410059 1.392877 0.000000 + 26 C 1.396042 2.428586 2.784369 2.406352 1.382875 + 27 H 2.144775 1.080928 2.158015 3.398065 3.871866 + 28 H 3.376002 2.139047 1.081820 2.144934 3.390083 + 29 H 3.847358 3.389004 2.145389 1.081596 2.147990 + 30 H 3.379339 3.872823 3.390459 2.149759 1.081694 + 31 H 2.145909 3.401543 3.867367 3.397278 2.155553 + 32 H 3.714379 4.796661 5.282175 4.876566 3.831187 + 33 C 4.742708 4.709380 5.953083 6.992919 7.012011 + 34 H 5.571605 5.372019 6.500141 7.594910 7.734367 + 35 H 5.255514 5.450695 6.761829 7.715702 7.574688 + 36 H 4.601478 4.399027 5.643869 6.785365 6.913721 + 37 H 4.424705 5.119876 6.362729 6.937088 6.440273 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402123 0.000000 + 28 H 3.866174 2.484583 0.000000 + 29 H 3.384623 4.292096 2.470098 0.000000 + 30 H 2.136441 4.953538 4.283606 2.475241 0.000000 + 31 H 1.083212 4.283002 4.949178 4.291637 2.483054 + 32 H 3.108875 5.509174 6.260346 5.643444 3.959402 + 33 C 6.002171 3.979599 6.281977 7.961442 7.990483 + 34 H 6.824312 4.583972 6.695988 8.500329 8.720261 + 35 H 6.440176 4.801962 7.185389 8.727470 8.504302 + 36 H 5.952876 3.527528 5.891085 7.740970 7.939371 + 37 H 5.217911 4.935132 7.062764 7.965279 7.185210 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.598730 0.000000 + 33 C 6.337403 6.375536 0.000000 + 34 H 7.220694 7.061283 1.091884 0.000000 + 35 H 6.610566 6.563775 1.089382 1.771461 0.000000 + 36 H 6.382671 6.839406 1.092434 1.759002 1.769670 + 37 H 5.101849 4.469816 2.735087 3.459695 2.396755 + 36 37 + 36 H 0.000000 + 37 H 3.527593 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.192463 -0.823395 0.427590 + 2 6 0 2.441500 -1.023446 -1.083123 + 3 8 0 3.433071 -1.689124 -1.359775 + 4 8 0 1.588161 -0.563535 -1.904987 + 5 1 0 0.386025 0.043890 -1.596585 + 6 1 0 3.154761 -0.599231 0.891854 + 7 7 0 1.239902 0.238992 0.793045 + 8 6 0 1.470789 1.510751 0.495329 + 9 6 0 0.550150 2.514899 0.697722 + 10 1 0 -0.326885 2.305391 1.298184 + 11 8 0 -0.346770 1.870421 -1.156290 + 12 7 0 -0.523479 0.640942 -1.277900 + 13 6 0 0.333732 -0.199882 1.872026 + 14 1 0 -0.673459 -0.361731 1.486637 + 15 1 0 0.290684 0.564720 2.645245 + 16 6 0 0.951882 -1.514365 2.338356 + 17 1 0 0.213085 -2.175911 2.784930 + 18 1 0 1.735280 -1.318051 3.071710 + 19 6 0 1.569483 -2.067766 1.057772 + 20 1 0 2.304527 -2.851908 1.213249 + 21 6 0 -1.692430 0.053169 -0.788554 + 22 6 0 -2.686458 0.813396 -0.176605 + 23 6 0 -3.804453 0.169354 0.333365 + 24 6 0 -3.930894 -1.210446 0.232228 + 25 6 0 -2.933987 -1.958578 -0.389529 + 26 6 0 -1.811502 -1.333255 -0.900742 + 27 1 0 -2.577253 1.887005 -0.114614 + 28 1 0 -4.583316 0.749473 0.809986 + 29 1 0 -4.806350 -1.704082 0.631916 + 30 1 0 -3.034500 -3.032266 -0.474110 + 31 1 0 -1.023357 -1.896415 -1.385539 + 32 1 0 0.782959 -2.448406 0.399378 + 33 6 0 0.813216 3.926468 0.312612 + 34 1 0 0.904424 4.567197 1.192020 + 35 1 0 1.725866 4.012082 -0.276024 + 36 1 0 -0.018619 4.309501 -0.282996 + 37 1 0 2.354535 1.705688 -0.103524 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4826299 0.3313083 0.2689875 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1528.4644439361 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1528.4617086010 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1528.4543751630 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45909 LenP2D= 93734. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.48D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999845 0.008837 -0.011731 0.009673 Ang= 2.02 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20593200. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 951. + Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1383 936. + Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 951. + Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1421 950. + Error on total polarization charges = 0.04328 + SCF Done: E(RM062X) = -879.403682628 A.U. after 13 cycles + NFock= 13 Conv=0.81D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45909 LenP2D= 93734. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000240775 0.002389332 -0.001798438 + 2 6 -0.003080674 -0.002637258 0.002796464 + 3 8 0.000901099 0.001522385 -0.000798142 + 4 8 0.000882576 0.000159860 -0.002352066 + 5 1 -0.000005800 -0.001272652 0.001942214 + 6 1 0.000552842 -0.000918829 -0.000246770 + 7 7 0.001129075 -0.004654774 0.001987824 + 8 6 -0.005365267 0.004932417 -0.001591493 + 9 6 0.001274543 -0.002703824 -0.002199541 + 10 1 0.000099529 0.000105254 0.000556245 + 11 8 0.001065588 -0.007326613 -0.000071360 + 12 7 0.002511112 0.010635944 0.001901932 + 13 6 0.000464946 -0.000069431 -0.001656099 + 14 1 -0.001511239 0.000312991 -0.000818738 + 15 1 0.000128099 0.000106844 0.000132314 + 16 6 0.000286703 -0.000566875 0.000217764 + 17 1 -0.000212118 0.000032792 -0.000119391 + 18 1 -0.000186353 -0.000183261 0.000260512 + 19 6 -0.001144220 0.000691486 0.000040292 + 20 1 0.000209072 0.000192713 0.000392579 + 21 6 0.000466244 -0.001013125 0.000880833 + 22 6 -0.000319682 0.000040052 0.000851020 + 23 6 0.000319217 0.000763176 -0.000250767 + 24 6 0.000403752 -0.000264664 -0.000427067 + 25 6 -0.000201204 -0.000264264 -0.000081861 + 26 6 0.000377120 -0.000041185 -0.000014014 + 27 1 -0.000010005 -0.000037328 0.000070655 + 28 1 0.000069589 0.000042242 -0.000015369 + 29 1 0.000009696 0.000016284 0.000003459 + 30 1 0.000027090 0.000060270 0.000015000 + 31 1 -0.000146982 -0.000098102 -0.000000832 + 32 1 0.000736875 -0.000193047 0.000262535 + 33 6 -0.000063583 -0.000266064 0.000232550 + 34 1 -0.000017364 0.000282913 -0.000026411 + 35 1 -0.000027162 0.000025714 -0.000052562 + 36 1 -0.000035772 0.000300883 -0.000125377 + 37 1 0.000171884 -0.000102255 0.000102105 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010635944 RMS 0.001746447 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.028296611 RMS 0.003252585 + Search for a saddle point. + Step number 28 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 17 21 23 24 25 + 27 28 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.22646 -0.00223 0.00060 0.00331 0.00854 + Eigenvalues --- 0.01013 0.01418 0.01691 0.01753 0.01796 + Eigenvalues --- 0.01900 0.02012 0.02201 0.02226 0.02277 + Eigenvalues --- 0.02392 0.02416 0.02581 0.02738 0.02883 + Eigenvalues --- 0.02913 0.03327 0.03640 0.03868 0.04016 + Eigenvalues --- 0.04215 0.04356 0.04670 0.04975 0.05174 + Eigenvalues --- 0.05508 0.05560 0.05692 0.05866 0.06159 + Eigenvalues --- 0.06743 0.06750 0.07169 0.07507 0.08666 + Eigenvalues --- 0.09382 0.09601 0.10464 0.10636 0.10911 + Eigenvalues --- 0.11307 0.11930 0.12061 0.12332 0.12915 + Eigenvalues --- 0.13726 0.14428 0.14733 0.15545 0.16148 + Eigenvalues --- 0.17507 0.18137 0.18780 0.18913 0.19356 + Eigenvalues --- 0.20204 0.21155 0.21727 0.21975 0.22696 + Eigenvalues --- 0.24347 0.24424 0.27218 0.27604 0.27779 + Eigenvalues --- 0.28999 0.30141 0.30526 0.31841 0.32712 + Eigenvalues --- 0.32840 0.32862 0.33161 0.33200 0.33490 + Eigenvalues --- 0.33660 0.33828 0.34133 0.34282 0.34420 + Eigenvalues --- 0.35423 0.35526 0.35570 0.35713 0.35724 + Eigenvalues --- 0.35757 0.36622 0.37989 0.41079 0.42676 + Eigenvalues --- 0.45099 0.45747 0.47203 0.50674 0.52060 + Eigenvalues --- 0.54355 0.63081 0.79071 1.26528 2.78820 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 D24 R9 + 1 -0.39515 -0.39366 -0.25465 0.23169 0.22989 + R8 D26 A2 D1 D13 + 1 0.20962 0.16599 0.16010 -0.14902 -0.14850 + RFO step: Lambda0=3.579601926D-04 Lambda=-2.30045658D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.08873983 RMS(Int)= 0.01464391 + Iteration 2 RMS(Cart)= 0.02329393 RMS(Int)= 0.00091967 + Iteration 3 RMS(Cart)= 0.00091735 RMS(Int)= 0.00038092 + Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00038092 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038092 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91796 -0.00414 0.00000 0.00190 0.00190 2.91985 + R2 2.06301 0.00014 0.00000 -0.00164 -0.00164 2.06137 + R3 2.78348 -0.00004 0.00000 -0.00617 -0.00614 2.77734 + R4 2.88683 0.00003 0.00000 0.00850 0.00834 2.89517 + R5 2.31665 0.00021 0.00000 -0.00246 -0.00246 2.31419 + R6 2.40164 -0.00514 0.00000 0.00661 0.00661 2.40825 + R7 2.61111 -0.00222 0.00000 -0.07037 -0.07037 2.54075 + R8 2.14234 -0.00153 0.00000 0.05087 0.05087 2.19321 + R9 2.50652 0.00298 0.00000 -0.00245 -0.00245 2.50407 + R10 2.78884 -0.00091 0.00000 0.00284 0.00303 2.79187 + R11 2.60265 -0.00268 0.00000 0.00990 0.00990 2.61255 + R12 2.05071 0.00004 0.00000 0.00013 0.00013 2.05083 + R13 2.04723 0.00025 0.00000 0.00034 0.00034 2.04757 + R14 2.80931 0.00030 0.00000 0.00230 0.00230 2.81161 + R15 2.35847 -0.00722 0.00000 0.01448 0.01448 2.37296 + R16 2.63980 0.00008 0.00000 -0.00337 -0.00337 2.63642 + R17 2.06071 0.00156 0.00000 -0.00038 -0.00038 2.06033 + R18 2.05654 0.00016 0.00000 0.00039 0.00039 2.05693 + R19 2.88296 0.00094 0.00000 -0.00141 -0.00131 2.88165 + R20 2.05528 0.00004 0.00000 0.00065 0.00065 2.05594 + R21 2.06150 -0.00003 0.00000 -0.00139 -0.00139 2.06011 + R22 2.88304 -0.00045 0.00000 -0.00207 -0.00222 2.88082 + R23 2.05219 0.00007 0.00000 0.00111 0.00111 2.05331 + 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1.89814 0.00011 0.00000 -0.00854 -0.00857 1.88957 + A41 2.11927 -0.00008 0.00000 0.00520 0.00516 2.12442 + A42 2.05002 -0.00026 0.00000 0.00029 0.00024 2.05026 + A43 2.11346 0.00034 0.00000 -0.00509 -0.00509 2.10837 + A44 2.07506 -0.00020 0.00000 0.00236 0.00237 2.07743 + A45 2.08880 0.00015 0.00000 -0.00087 -0.00088 2.08792 + A46 2.11930 0.00005 0.00000 -0.00154 -0.00156 2.11774 + A47 2.10324 -0.00008 0.00000 0.00104 0.00103 2.10427 + A48 2.08654 -0.00003 0.00000 -0.00076 -0.00075 2.08579 + A49 2.09340 0.00011 0.00000 -0.00028 -0.00028 2.09312 + A50 2.09533 0.00034 0.00000 -0.00182 -0.00183 2.09350 + A51 2.09445 -0.00018 0.00000 0.00074 0.00074 2.09520 + A52 2.09339 -0.00016 0.00000 0.00107 0.00107 2.09446 + A53 2.09797 -0.00024 0.00000 0.00022 0.00024 2.09821 + A54 2.09617 0.00013 0.00000 0.00025 0.00024 2.09641 + A55 2.08905 0.00011 0.00000 -0.00047 -0.00048 2.08857 + A56 2.08128 -0.00016 0.00000 0.00327 0.00324 2.08452 + A57 2.08314 0.00023 0.00000 -0.00029 -0.00038 2.08276 + A58 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--------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.370056 -0.604642 0.276873 + 2 6 0 2.496502 -0.858156 -1.242054 + 3 8 0 3.552682 -1.366195 -1.597119 + 4 8 0 1.526286 -0.540935 -2.005024 + 5 1 0 0.354182 -0.054252 -1.561173 + 6 1 0 3.356013 -0.299522 0.630008 + 7 7 0 1.368225 0.384945 0.697695 + 8 6 0 1.441795 1.656561 0.332376 + 9 6 0 0.412121 2.558997 0.523923 + 10 1 0 -0.351956 2.325130 1.255716 + 11 8 0 -0.471508 1.769414 -1.135678 + 12 7 0 -0.577155 0.518683 -1.172139 + 13 6 0 0.564336 -0.096082 1.840091 + 14 1 0 -0.452974 -0.335694 1.529640 + 15 1 0 0.518940 0.684479 2.597359 + 16 6 0 1.310435 -1.344451 2.298611 + 17 1 0 0.637625 -2.061673 2.763975 + 18 1 0 2.087405 -1.082531 3.017059 + 19 6 0 1.925028 -1.875091 1.008383 + 20 1 0 2.761738 -2.549314 1.169513 + 21 6 0 -1.696299 -0.089189 -0.602569 + 22 6 0 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4.161232 3.209294 2.774043 + 9 C 3.728693 4.374957 5.456104 4.152892 3.343658 + 10 H 4.117165 4.948320 6.083645 4.730174 3.754325 + 11 O 3.963071 3.965416 5.122409 3.175635 2.046599 + 12 N 3.470958 3.368670 4.559487 2.498189 1.160599 + 13 C 2.441906 3.716669 4.728404 3.988502 3.408007 + 14 H 3.100203 4.081012 5.184962 4.056285 3.206843 + 15 H 3.236219 4.586018 5.567988 4.868091 4.226849 + 16 C 2.399487 3.765573 4.494981 4.383321 4.180546 + 17 H 3.363024 4.577351 5.291539 5.083868 4.776713 + 18 H 2.795870 4.284594 4.849551 5.082273 5.002163 + 19 C 1.532056 2.534798 3.113980 3.319577 3.519323 + 20 H 2.175309 2.957367 3.111208 3.954442 4.413423 + 21 C 4.192178 4.310432 5.492874 3.543446 2.263761 + 22 C 5.236707 5.559412 6.768971 4.835229 3.509698 + 23 C 6.183676 6.589014 7.767064 5.925603 4.655252 + 24 C 6.274760 6.616069 7.707425 6.013748 4.892188 + 25 C 5.440690 5.611470 6.618573 5.035420 4.092833 + 26 C 4.324126 4.346311 5.401527 3.682548 2.714363 + 27 H 5.542356 5.893430 7.114554 5.160730 3.828708 + 28 H 7.074777 7.560590 8.755222 6.906322 5.606624 + 29 H 7.214994 7.601402 8.659850 7.039447 5.953624 + 30 H 5.890270 5.995443 6.874861 5.507415 4.761565 + 31 H 3.908418 3.670233 4.602173 3.042080 2.425826 + 32 H 2.162769 2.623048 3.284744 3.072761 3.174672 + 33 C 4.945615 5.386542 6.368162 5.071790 4.348570 + 34 H 5.466756 6.092145 7.007878 5.945013 5.295492 + 35 H 4.936650 5.119553 5.985251 4.780601 4.275209 + 36 H 5.726907 6.074897 7.119667 5.569981 4.669495 + 37 H 2.591005 2.923696 3.742499 3.056335 2.999713 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.103420 0.000000 + 8 C 2.753011 1.325096 0.000000 + 9 C 4.104738 2.381351 1.382501 0.000000 + 10 H 4.585775 2.652306 2.125343 1.083526 0.000000 + 11 O 4.695536 2.943235 2.414260 2.039244 2.458023 + 12 N 4.403067 2.701605 2.763059 2.831638 3.034542 + 13 C 3.049450 1.477393 2.472831 2.967307 2.653931 + 14 H 3.913953 2.127962 2.998779 3.184195 2.676794 + 15 H 3.589945 2.102314 2.631872 2.797206 2.291331 + 16 C 2.839102 2.357346 3.590182 4.381026 4.161369 + 17 H 3.879255 3.284696 4.514934 5.139968 4.743222 + 18 H 2.814335 2.837279 3.889339 4.720490 4.545873 + 19 C 2.161782 2.348259 3.628094 4.710066 4.784107 + 20 H 2.388681 3.282433 4.486918 5.659711 5.784697 + 21 C 5.204742 3.362558 3.710714 3.567535 3.330078 + 22 C 6.167991 4.140966 4.278720 3.689128 3.144704 + 23 C 7.139230 5.161599 5.483777 4.913639 4.198504 + 24 C 7.287805 5.514043 6.111503 5.812972 5.153712 + 25 C 6.499278 4.962654 5.730663 5.737503 5.271915 + 26 C 5.405870 3.884847 4.591509 4.736674 4.483708 + 27 H 6.369055 4.292321 4.102436 3.210164 2.679515 + 28 H 7.978113 5.945656 6.147540 5.388145 4.569967 + 29 H 8.212540 6.483117 7.122115 6.795489 6.063429 + 30 H 6.937778 5.636605 6.535522 6.680828 6.242126 + 31 H 4.994391 3.841960 4.656163 5.083592 5.018200 + 32 H 3.037708 2.805751 4.066101 5.017702 5.034960 + 33 C 5.164210 3.742182 2.510634 1.487838 2.204516 + 34 H 5.515123 4.266773 3.064965 2.140172 2.628822 + 35 H 5.079901 3.973544 2.669313 2.138085 3.087971 + 36 H 6.077013 4.459467 3.344150 2.124635 2.500743 + 37 H 2.649029 2.046396 1.085255 2.137681 3.085399 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.255715 0.000000 + 13 C 3.661727 3.279400 0.000000 + 14 H 3.396431 2.836370 1.090282 0.000000 + 15 H 4.011687 3.929126 1.088481 1.767879 0.000000 + 16 C 4.966469 4.368108 1.524903 2.172215 2.198242 + 17 H 5.578055 4.860753 2.173127 2.385789 2.753760 + 18 H 5.650385 5.216622 2.162886 3.037055 2.399698 + 19 C 4.860329 4.092157 2.389162 2.880338 3.324654 + 20 H 5.866787 5.103346 3.361041 3.919716 4.186443 + 21 C 2.288825 1.395135 3.328229 2.480511 3.968045 + 22 C 2.744251 2.435910 3.824188 2.895073 4.137357 + 23 C 4.128453 3.687989 4.520383 3.471532 4.794762 + 24 C 4.926808 4.164547 4.776664 3.688536 5.251416 + 25 C 4.686405 3.655452 4.401187 3.386975 5.129270 + 26 C 3.534649 2.386556 3.675087 2.784552 4.517413 + 27 H 2.456149 2.673492 4.127297 3.380502 4.224818 + 28 H 4.798096 4.568911 5.228813 4.233957 5.311669 + 29 H 5.989098 5.246077 5.618712 4.547961 6.030388 + 30 H 5.635128 4.520962 5.045824 4.111480 5.842234 + 31 H 3.841143 2.588251 3.878857 3.211647 4.862070 + 32 H 4.742288 3.754676 2.775562 2.853081 3.833642 + 33 C 2.697518 3.828995 4.437153 4.649487 4.146554 + 34 H 3.737678 4.806938 4.823212 5.171194 4.310222 + 35 H 2.851661 3.978988 4.959127 5.234496 4.827571 + 36 H 2.729749 3.940378 5.000703 4.992864 4.721238 + 37 H 2.849881 3.269255 3.410151 3.984849 3.623208 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087954 0.000000 + 18 H 1.090162 1.767663 0.000000 + 19 C 1.524464 2.185023 2.165479 0.000000 + 20 H 2.198372 2.700363 2.453489 1.086564 0.000000 + 21 C 4.362679 4.546593 5.329620 4.347255 5.391343 + 22 C 5.038787 5.116009 5.921659 5.371574 6.443555 + 23 C 5.532527 5.334721 6.439477 6.014978 7.039662 + 24 C 5.446342 5.045340 6.434430 5.811286 6.738455 + 25 C 4.842327 4.485562 5.907482 4.892584 5.752965 + 26 C 4.256275 4.207394 5.327236 4.059384 4.988971 + 27 H 5.514275 5.728782 6.279185 5.911320 6.997623 + 28 H 6.299060 6.070101 7.125752 6.931730 7.959804 + 29 H 6.163302 5.612255 7.116920 6.614577 7.480898 + 30 H 5.192388 4.694475 6.254331 5.127075 5.839417 + 31 H 4.190178 4.227325 5.254459 3.616288 4.425868 + 32 H 2.162679 2.431609 3.056001 1.092542 1.765890 + 33 C 5.820367 6.609315 6.060021 6.089506 6.987070 + 34 H 6.147040 6.947113 6.210975 6.580301 7.418966 + 35 H 6.229074 7.102087 6.464185 6.251370 7.078045 + 36 H 6.469114 7.150472 6.815585 6.775262 7.738113 + 37 H 4.292945 5.292470 4.496716 4.030855 4.733523 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393752 0.000000 + 23 C 2.396712 1.387453 0.000000 + 24 C 2.770341 2.411554 1.389288 0.000000 + 25 C 2.400472 2.790153 2.408654 1.392702 0.000000 + 26 C 1.396872 2.426443 2.782327 2.406391 1.382902 + 27 H 2.144849 1.080877 2.157130 3.397988 3.870750 + 28 H 3.377776 2.138772 1.081947 2.144888 3.389044 + 29 H 3.851952 3.389907 2.145870 1.081612 2.148496 + 30 H 3.381634 3.871895 3.389583 2.149806 1.081767 + 31 H 2.146468 3.400230 3.865303 3.396147 2.153814 + 32 H 3.821181 4.953581 5.498966 5.121598 4.050784 + 33 C 4.671488 4.619939 5.872733 6.931472 6.963745 + 34 H 5.563681 5.410388 6.567102 7.653529 7.761233 + 35 H 5.057772 5.229788 6.560966 7.543786 7.422033 + 36 H 4.611182 4.313090 5.519325 6.699326 6.891453 + 37 H 4.440941 5.132381 6.400659 7.002068 6.512884 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.400555 0.000000 + 28 H 3.864266 2.482605 0.000000 + 29 H 3.385060 4.291845 2.470623 0.000000 + 30 H 2.136234 4.952435 4.283320 2.476337 0.000000 + 31 H 1.083272 4.282729 4.947223 4.290563 2.479902 + 32 H 3.251198 5.643402 6.487265 5.911513 4.182947 + 33 C 5.954199 3.869754 6.192459 7.902208 7.952478 + 34 H 6.819077 4.633226 6.786488 8.574495 8.745164 + 35 H 6.284451 4.549539 6.975811 8.561654 8.370066 + 36 H 5.980317 3.399324 5.712151 7.632927 7.930921 + 37 H 5.272429 4.921214 7.093599 8.039835 7.272456 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.679282 0.000000 + 33 C 6.310485 6.416343 0.000000 + 34 H 7.198344 7.040229 1.092636 0.000000 + 35 H 6.485643 6.577471 1.089581 1.772588 0.000000 + 36 H 6.465048 6.967717 1.090534 1.758356 1.768742 + 37 H 5.169913 4.508575 2.734996 3.273592 2.453548 + 36 37 + 36 H 0.000000 + 37 H 3.660021 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.257975 -0.762142 0.417674 + 2 6 0 2.490185 -0.955251 -1.097643 + 3 8 0 3.544363 -1.502756 -1.395365 + 4 8 0 1.599643 -0.553715 -1.916040 + 5 1 0 0.422028 -0.025233 -1.539712 + 6 1 0 3.227201 -0.525705 0.858819 + 7 7 0 1.276694 0.259990 0.808023 + 8 6 0 1.441740 1.540666 0.510522 + 9 6 0 0.446354 2.487380 0.666242 + 10 1 0 -0.383341 2.262691 1.325901 + 11 8 0 -0.342787 1.819412 -1.091481 + 12 7 0 -0.507280 0.578878 -1.195579 + 13 6 0 0.362932 -0.227137 1.861795 + 14 1 0 -0.637600 -0.398424 1.463912 + 15 1 0 0.297240 0.520813 2.649860 + 16 6 0 1.007883 -1.532339 2.315462 + 17 1 0 0.265898 -2.232422 2.693600 + 18 1 0 1.738278 -1.343875 3.102518 + 19 6 0 1.694463 -2.037920 1.051742 + 20 1 0 2.481447 -2.762140 1.243531 + 21 6 0 -1.696399 0.007082 -0.742317 + 22 6 0 -2.711655 0.777573 -0.178274 + 23 6 0 -3.857119 0.146683 0.285315 + 24 6 0 -3.994780 -1.232004 0.183371 + 25 6 0 -2.979635 -1.991348 -0.393254 + 26 6 0 -1.828564 -1.379013 -0.854229 + 27 1 0 -2.599609 1.851193 -0.122764 + 28 1 0 -4.649227 0.737086 0.726447 + 29 1 0 -4.892725 -1.714777 0.544632 + 30 1 0 -3.088544 -3.063821 -0.483598 + 31 1 0 -1.035192 -1.951969 -1.318729 + 32 1 0 0.964714 -2.495228 0.379445 + 33 6 0 0.649079 3.912735 0.290838 + 34 1 0 0.980808 4.502853 1.148492 + 35 1 0 1.387507 4.008839 -0.504570 + 36 1 0 -0.290185 4.344691 -0.056239 + 37 1 0 2.320896 1.780030 -0.079027 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4938907 0.3242984 0.2654518 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1528.3931131780 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1528.3904095336 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1528.3829007459 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45850 LenP2D= 93595. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.40D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999931 -0.002550 -0.000347 -0.011434 Ang= -1.34 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20640387. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2623. + Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 2613 2536. + Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2623. + Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2613 2536. + Error on total polarization charges = 0.04338 + SCF Done: E(RM062X) = -879.403606210 A.U. after 13 cycles + NFock= 13 Conv=0.63D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.71 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45850 LenP2D= 93595. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000079437 -0.004572042 -0.000185443 + 2 6 0.001520622 0.006671704 -0.001054854 + 3 8 -0.000635324 -0.002253407 0.000473787 + 4 8 0.000019581 -0.002733517 0.001850003 + 5 1 -0.002597823 0.002729443 0.002882732 + 6 1 -0.000483342 0.001579223 0.000121481 + 7 7 -0.000639761 0.002690400 0.000759428 + 8 6 -0.000484359 -0.002516145 -0.002361969 + 9 6 0.000104564 -0.000383900 0.001291327 + 10 1 -0.001185588 -0.001417972 -0.001308721 + 11 8 0.001414260 -0.000481877 0.001419270 + 12 7 0.001456157 0.001283716 -0.003502531 + 13 6 0.001054664 0.000937872 0.000011644 + 14 1 -0.000254362 0.000006390 -0.001054326 + 15 1 -0.000229461 0.000004483 0.000109713 + 16 6 -0.001987279 -0.001452356 0.000181011 + 17 1 0.000104794 0.000295850 0.000620303 + 18 1 0.000469386 0.000423397 -0.000725756 + 19 6 0.001611001 -0.000570509 -0.000184623 + 20 1 -0.000024212 -0.000096552 -0.000256253 + 21 6 0.000927199 -0.000454976 0.000878112 + 22 6 -0.000009802 -0.000095701 0.000832621 + 23 6 0.000340722 0.000185899 0.000047604 + 24 6 0.000042783 -0.000144960 0.000030903 + 25 6 -0.000098419 0.000070269 0.000021230 + 26 6 -0.000388378 -0.000116898 -0.000560167 + 27 1 0.000109978 0.000002720 0.000270744 + 28 1 -0.000072388 0.000036284 -0.000146571 + 29 1 0.000033242 0.000004392 0.000012198 + 30 1 -0.000033573 0.000006159 0.000006884 + 31 1 0.000379854 -0.000013161 0.000633802 + 32 1 -0.000329696 0.000757725 -0.000091176 + 33 6 -0.000033070 0.000167218 -0.000181380 + 34 1 -0.000099091 0.000005998 -0.000169310 + 35 1 0.000462931 -0.000034759 0.000324952 + 36 1 -0.000096860 -0.000264216 -0.000355138 + 37 1 -0.000289515 -0.000256196 -0.000641527 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006671704 RMS 0.001265820 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.017644903 RMS 0.002555463 + Search for a saddle point. + Step number 29 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 22 23 28 29 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.23357 -0.00154 0.00230 0.00267 0.00909 + Eigenvalues --- 0.01057 0.01512 0.01691 0.01773 0.01799 + Eigenvalues --- 0.01900 0.02014 0.02202 0.02230 0.02279 + Eigenvalues --- 0.02392 0.02415 0.02583 0.02747 0.02883 + Eigenvalues --- 0.02913 0.03359 0.03652 0.03871 0.04016 + Eigenvalues --- 0.04216 0.04357 0.04671 0.04977 0.05216 + Eigenvalues --- 0.05508 0.05564 0.05716 0.05870 0.06161 + Eigenvalues --- 0.06725 0.06740 0.07167 0.07507 0.08676 + Eigenvalues --- 0.09386 0.09599 0.10464 0.10680 0.10912 + Eigenvalues --- 0.11307 0.11930 0.12062 0.12333 0.12910 + Eigenvalues --- 0.13726 0.14433 0.14735 0.15570 0.16157 + Eigenvalues --- 0.17534 0.18136 0.18906 0.18923 0.19376 + Eigenvalues --- 0.20232 0.21165 0.21732 0.21991 0.22738 + Eigenvalues --- 0.24312 0.24468 0.27271 0.27623 0.27796 + Eigenvalues --- 0.29050 0.30155 0.30565 0.31843 0.32712 + Eigenvalues --- 0.32843 0.32865 0.33162 0.33200 0.33490 + Eigenvalues --- 0.33657 0.33830 0.34133 0.34282 0.34421 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35713 0.35724 + Eigenvalues --- 0.35757 0.36620 0.37997 0.41079 0.42678 + Eigenvalues --- 0.45101 0.45749 0.47205 0.50674 0.52066 + Eigenvalues --- 0.54361 0.63113 0.79071 1.26711 2.79006 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 D24 R9 + 1 0.39918 0.38526 0.25749 -0.24108 -0.23344 + R8 D26 A2 D13 D39 + 1 -0.20225 -0.18491 -0.15938 0.14844 -0.14502 + RFO step: Lambda0=1.063589746D-03 Lambda=-2.21028834D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.09730728 RMS(Int)= 0.00740653 + Iteration 2 RMS(Cart)= 0.01732719 RMS(Int)= 0.00034484 + Iteration 3 RMS(Cart)= 0.00019672 RMS(Int)= 0.00032484 + Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00032484 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91985 -0.00456 0.00000 -0.01843 -0.01843 2.90142 + R2 2.06137 0.00004 0.00000 0.00020 0.00020 2.06157 + R3 2.77734 -0.00158 0.00000 -0.00341 -0.00375 2.77359 + R4 2.89517 -0.00067 0.00000 -0.00329 -0.00317 2.89200 + R5 2.31419 0.00025 0.00000 -0.00087 -0.00087 2.31332 + R6 2.40825 -0.00386 0.00000 0.00451 0.00451 2.41276 + R7 2.54075 0.00068 0.00000 -0.07006 -0.07006 2.47069 + R8 2.19321 -0.00315 0.00000 0.02667 0.02667 2.21988 + R9 2.50407 -0.00367 0.00000 0.00340 0.00340 2.50747 + R10 2.79187 -0.00084 0.00000 -0.00660 -0.00693 2.78494 + R11 2.61255 -0.00066 0.00000 -0.01391 -0.01391 2.59864 + R12 2.05083 0.00011 0.00000 0.00010 0.00010 2.05094 + R13 2.04757 0.00026 0.00000 0.00110 0.00110 2.04867 + R14 2.81161 0.00001 0.00000 0.00007 0.00007 2.81167 + R15 2.37296 -0.00032 0.00000 -0.02390 -0.02390 2.34906 + R16 2.63642 0.00008 0.00000 0.00620 0.00620 2.64262 + R17 2.06033 0.00054 0.00000 0.00217 0.00217 2.06250 + R18 2.05693 0.00009 0.00000 0.00243 0.00243 2.05936 + R19 2.88165 0.00135 0.00000 0.00603 0.00617 2.88782 + R20 2.05594 0.00000 0.00000 -0.00018 -0.00018 2.05576 + R21 2.06011 -0.00004 0.00000 -0.00035 -0.00035 2.05976 + R22 2.88082 0.00046 0.00000 0.00204 0.00242 2.88324 + R23 2.05331 0.00000 0.00000 0.00055 0.00055 2.05386 + R24 2.06461 -0.00009 0.00000 -0.00070 -0.00070 2.06390 + R25 2.63381 0.00022 0.00000 0.00120 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(Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.368970 -0.594085 0.298808 + 2 6 0 2.538521 -0.796458 -1.213688 + 3 8 0 3.635189 -1.198068 -1.580549 + 4 8 0 1.524876 -0.610735 -1.967474 + 5 1 0 0.386109 -0.104684 -1.571870 + 6 1 0 3.339424 -0.332682 0.723109 + 7 7 0 1.371576 0.404115 0.702548 + 8 6 0 1.446430 1.672219 0.319198 + 9 6 0 0.424522 2.568985 0.525420 + 10 1 0 -0.366364 2.302171 1.217233 + 11 8 0 -0.478027 1.726317 -1.233961 + 12 7 0 -0.568713 0.486580 -1.227390 + 13 6 0 0.573376 -0.049404 1.855402 + 14 1 0 -0.474906 -0.172576 1.577642 + 15 1 0 0.628681 0.703108 2.641696 + 16 6 0 1.216886 -1.378569 2.248484 + 17 1 0 0.484316 -2.069833 2.659501 + 18 1 0 1.997206 -1.219892 2.992777 + 19 6 0 1.824113 -1.872902 0.938976 + 20 1 0 2.606208 -2.616789 1.066323 + 21 6 0 -1.671993 -0.115682 -0.614515 + 22 6 0 -2.662719 0.639055 0.012498 + 23 6 0 -3.716145 -0.015879 0.632166 + 24 6 0 -3.787186 -1.403837 0.623224 + 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6.007636 4.712130 3.760089 + 11 O 3.979828 3.932475 5.058725 3.164090 2.052676 + 12 N 3.482398 3.361737 4.542637 2.476880 1.174710 + 13 C 2.437995 3.720107 4.743405 3.979299 3.432829 + 14 H 3.146540 4.154695 5.283814 4.093770 3.265789 + 15 H 3.193813 4.556334 5.520953 4.875838 4.297151 + 16 C 2.396654 3.751294 4.532357 4.296362 4.111943 + 17 H 3.361938 4.565396 5.354064 4.961918 4.666472 + 18 H 2.790576 4.262237 4.857857 5.019786 4.967426 + 19 C 1.530379 2.510593 3.175438 3.182776 3.390988 + 20 H 2.176395 2.918328 3.174509 3.794398 4.266096 + 21 C 4.170421 4.307075 5.501905 3.506500 2.269897 + 22 C 5.188497 5.533275 6.751034 4.797730 3.515498 + 23 C 6.121607 6.567901 7.767612 5.880500 4.657698 + 24 C 6.217652 6.614962 7.745360 5.963114 4.891076 + 25 C 5.405326 5.634476 6.689203 4.986573 4.091452 + 26 C 4.310580 4.374792 5.465354 3.638334 2.714778 + 27 H 5.491294 5.850284 7.064718 5.130986 3.837039 + 28 H 7.003424 7.529148 8.741002 6.862024 5.609711 + 29 H 7.150681 7.600788 8.704538 6.986710 5.951594 + 30 H 5.862351 6.035840 6.977125 5.459556 4.759367 + 31 H 3.917526 3.726516 4.700429 3.001142 2.423888 + 32 H 2.153843 2.600462 3.383650 2.863515 2.953075 + 33 C 4.947461 5.351056 6.274753 5.129064 4.408306 + 34 H 5.566165 6.157517 7.036158 6.074005 5.383972 + 35 H 4.917691 5.099362 5.876477 4.923779 4.433874 + 36 H 5.655646 5.921516 6.906782 5.476964 4.594882 + 37 H 2.603392 2.863915 3.623683 3.088384 3.012698 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.101362 0.000000 + 8 C 2.786790 1.326894 0.000000 + 9 C 4.117695 2.369588 1.375141 0.000000 + 10 H 4.573781 2.624491 2.118851 1.084110 0.000000 + 11 O 4.758417 2.986522 2.473613 2.149442 2.520403 + 12 N 4.444004 2.737916 2.803298 2.897459 3.051803 + 13 C 3.002225 1.473728 2.467009 2.940573 2.611566 + 14 H 3.912157 2.123171 2.945926 3.071204 2.503208 + 15 H 3.478788 2.097995 2.646108 2.828745 2.361400 + 16 C 2.815283 2.364700 3.616924 4.379494 4.137391 + 17 H 3.862506 3.276784 4.517260 5.106516 4.681689 + 18 H 2.782101 2.876449 3.976894 4.787147 4.598255 + 19 C 2.171416 2.333558 3.618654 4.675494 4.723013 + 20 H 2.423333 3.283673 4.505426 5.651953 5.749358 + 21 C 5.191400 3.356807 3.713890 3.591972 3.302422 + 22 C 6.121680 4.099622 4.248129 3.676788 3.080680 + 23 C 7.063264 5.105512 5.440571 4.882421 4.115422 + 24 C 7.207352 5.466974 6.078264 5.790627 5.078324 + 25 C 6.443345 4.941636 5.720756 5.738630 5.219222 + 26 C 5.386474 3.889032 4.602399 4.760796 4.454916 + 27 H 6.327695 4.244650 4.062040 3.188280 2.612815 + 28 H 7.889676 5.877952 6.091906 5.341566 4.476444 + 29 H 8.116336 6.428436 7.081796 6.763919 5.980251 + 30 H 6.881832 5.623184 6.531705 6.685093 6.192817 + 31 H 4.999512 3.868796 4.684605 5.121568 5.003858 + 32 H 3.047619 2.745574 3.984605 4.905376 4.892371 + 33 C 5.203988 3.736292 2.507584 1.487874 2.213739 + 34 H 5.678131 4.325487 3.152680 2.141972 2.587536 + 35 H 5.070270 3.949337 2.629340 2.136109 3.097561 + 36 H 6.055170 4.409803 3.286590 2.126186 2.565788 + 37 H 2.725737 2.052796 1.085309 2.134182 3.083119 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.243066 0.000000 + 13 C 3.715211 3.330954 0.000000 + 14 H 3.392773 2.882965 1.091429 0.000000 + 15 H 4.158421 4.055917 1.089767 1.765485 0.000000 + 16 C 4.963916 4.329993 1.528168 2.183256 2.198632 + 17 H 5.522309 4.769910 2.176382 2.385395 2.776753 + 18 H 5.715963 5.225495 2.165862 3.034933 2.386221 + 19 C 4.793316 3.998239 2.393600 2.929930 3.311214 + 20 H 5.802273 4.997213 3.368458 3.965966 4.173024 + 21 C 2.280839 1.398414 3.338647 2.498361 4.070188 + 22 C 2.740197 2.438326 3.787160 2.809794 4.213086 + 23 C 4.123480 3.690087 4.460653 3.379957 4.840730 + 24 C 4.919099 4.166175 4.729403 3.660344 5.292762 + 25 C 4.677662 3.658194 4.390349 3.440997 5.190041 + 26 C 3.525048 2.389352 3.698168 2.877129 4.607982 + 27 H 2.456388 2.675351 4.081560 3.255083 4.296207 + 28 H 4.795545 4.571128 5.151872 4.106295 5.340785 + 29 H 5.981757 5.247714 5.559936 4.511788 6.053551 + 30 H 5.626321 4.524263 5.043644 4.195757 5.895500 + 31 H 3.830133 2.590074 3.926040 3.350243 4.952156 + 32 H 4.562374 3.557128 2.769334 2.903453 3.824362 + 33 C 2.787734 3.882707 4.410313 4.528207 4.168932 + 34 H 3.809457 4.849273 4.806243 5.008600 4.320346 + 35 H 3.063519 4.146418 4.913400 5.154619 4.782122 + 36 H 2.670500 3.871250 4.986680 4.875290 4.821911 + 37 H 2.877327 3.285506 3.409162 3.949298 3.624734 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087860 0.000000 + 18 H 1.089977 1.767005 0.000000 + 19 C 1.525745 2.189530 2.162054 0.000000 + 20 H 2.204746 2.709207 2.456303 1.086856 0.000000 + 21 C 4.258787 4.380361 5.262591 4.209978 5.232949 + 22 C 4.911392 4.924280 5.835465 5.224935 6.282726 + 23 C 5.366955 5.096341 6.297977 5.851250 6.850209 + 24 C 5.261449 4.778672 6.253624 5.639716 6.522505 + 25 C 4.673562 4.235519 5.736845 4.728253 5.531922 + 26 C 4.130379 4.012537 5.214689 3.911203 4.794902 + 27 H 5.407469 5.564058 6.225422 5.777280 6.860384 + 28 H 6.131304 5.833009 6.981964 6.768875 7.774908 + 29 H 5.964516 5.331483 6.908619 6.440002 7.254787 + 30 H 5.022276 4.444535 6.062311 4.969876 5.606734 + 31 H 4.086905 4.064432 5.153043 3.481389 4.229972 + 32 H 2.158830 2.434986 3.051085 1.092169 1.770340 + 33 C 5.830588 6.583376 6.150640 6.065346 6.997498 + 34 H 6.213426 6.957430 6.383590 6.641273 7.540429 + 35 H 6.208408 7.061449 6.487527 6.216391 7.065079 + 36 H 6.462429 7.110265 6.906352 6.682827 7.670943 + 37 H 4.332944 5.309170 4.601590 4.034205 4.770479 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.394386 0.000000 + 23 C 2.396400 1.386591 0.000000 + 24 C 2.768643 2.410564 1.389804 0.000000 + 25 C 2.399716 2.790583 2.409914 1.392559 0.000000 + 26 C 1.396568 2.427511 2.783549 2.406038 1.383012 + 27 H 2.146067 1.080951 2.155968 3.397120 3.871314 + 28 H 3.377898 2.138451 1.081927 2.145476 3.390045 + 29 H 3.850268 3.388815 2.146014 1.081625 2.147897 + 30 H 3.381298 3.872310 3.390491 2.149477 1.081750 + 31 H 2.146077 3.401017 3.866307 3.395900 2.154118 + 32 H 3.598269 4.734020 5.286478 4.922460 3.857931 + 33 C 4.692845 4.608067 5.843027 6.911238 6.966399 + 34 H 5.528169 5.288663 6.404723 7.521057 7.690264 + 35 H 5.194555 5.338041 6.647296 7.635551 7.533362 + 36 H 4.565510 4.290464 5.509474 6.681003 6.857612 + 37 H 4.432602 5.096930 6.356544 6.967657 6.498858 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.401791 0.000000 + 28 H 3.865463 2.481767 0.000000 + 29 H 3.384528 4.290802 2.470841 0.000000 + 30 H 2.136788 4.953004 4.283781 2.475165 0.000000 + 31 H 1.082959 4.283792 4.948218 4.290210 2.481256 + 32 H 3.037029 5.428493 6.279327 5.727595 4.026012 + 33 C 5.977112 3.847680 6.145946 7.872784 7.958673 + 34 H 6.797871 4.481042 6.577338 8.419196 8.686864 + 35 H 6.415381 4.652586 7.043912 8.642696 8.481578 + 36 H 5.933478 3.384618 5.719055 7.621639 7.895033 + 37 H 5.274091 4.876130 7.038783 8.000055 7.265376 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.478351 0.000000 + 33 C 6.347821 6.302804 0.000000 + 34 H 7.223175 6.993620 1.091821 0.000000 + 35 H 6.625451 6.487775 1.089604 1.770419 0.000000 + 36 H 6.405870 6.763999 1.092308 1.760195 1.770215 + 37 H 5.188294 4.434396 2.738020 3.423769 2.402089 + 36 37 + 36 H 0.000000 + 37 H 3.562677 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.213271 -0.831782 0.470226 + 2 6 0 2.510231 -0.974861 -1.029337 + 3 8 0 3.600584 -1.451765 -1.316132 + 4 8 0 1.592255 -0.665896 -1.861217 + 5 1 0 0.465909 -0.082808 -1.543836 + 6 1 0 3.156572 -0.676185 0.995694 + 7 7 0 1.266585 0.228395 0.836304 + 8 6 0 1.481244 1.502267 0.533286 + 9 6 0 0.520927 2.473164 0.695044 + 10 1 0 -0.351895 2.242776 1.295376 + 11 8 0 -0.274237 1.797704 -1.184203 + 12 7 0 -0.466090 0.571611 -1.255638 + 13 6 0 0.326970 -0.209392 1.883844 + 14 1 0 -0.696324 -0.227771 1.504701 + 15 1 0 0.367764 0.496683 2.712931 + 16 6 0 0.819020 -1.606706 2.258942 + 17 1 0 -0.003647 -2.250954 2.561601 + 18 1 0 1.534575 -1.552302 3.079351 + 19 6 0 1.506816 -2.088004 0.984899 + 20 1 0 2.209676 -2.902102 1.141388 + 21 6 0 -1.668630 0.038290 -0.781265 + 22 6 0 -2.650034 0.844853 -0.206275 + 23 6 0 -3.808072 0.254474 0.276460 + 24 6 0 -3.991053 -1.120063 0.183075 + 25 6 0 -3.009790 -1.915427 -0.403217 + 26 6 0 -1.846656 -1.342992 -0.885046 + 27 1 0 -2.501016 1.914196 -0.153801 + 28 1 0 -4.574952 0.872084 0.724812 + 29 1 0 -4.898426 -1.571967 0.560395 + 30 1 0 -3.155271 -2.984204 -0.485283 + 31 1 0 -1.073845 -1.944476 -1.347409 + 32 1 0 0.759781 -2.406559 0.254628 + 33 6 0 0.761267 3.895776 0.331477 + 34 1 0 0.876214 4.519063 1.220507 + 35 1 0 1.657662 3.996526 -0.279719 + 36 1 0 -0.088063 4.286313 -0.233552 + 37 1 0 2.369942 1.713731 -0.052711 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4979485 0.3278956 0.2680931 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1531.5373491896 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1531.5346304753 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1531.5272523949 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45922 LenP2D= 93864. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.35D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999871 -0.001773 0.008455 0.013532 Ang= -1.84 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20358075. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 1255. + Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1868 677. + Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1275. + Iteration 1 A^-1*A deviation from orthogonality is 3.96D-15 for 1020 987. + Error on total polarization charges = 0.04335 + SCF Done: E(RM062X) = -879.403941102 A.U. after 13 cycles + NFock= 13 Conv=0.66D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.63 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45922 LenP2D= 93864. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003670909 -0.001302018 0.001954699 + 2 6 0.002579903 0.000077285 -0.000968068 + 3 8 -0.000671831 0.000111782 -0.000362158 + 4 8 0.000258025 0.000000484 -0.001418154 + 5 1 0.002364644 -0.000488639 0.000399175 + 6 1 0.000393585 -0.000085499 -0.000830371 + 7 7 0.000522401 -0.005031094 0.000609407 + 8 6 -0.006492581 0.004966750 -0.003284102 + 9 6 0.004723251 0.001379728 0.002134647 + 10 1 -0.000549964 0.000014557 -0.000872817 + 11 8 0.001117655 -0.004079523 0.001503807 + 12 7 -0.001259021 0.004944219 0.000184330 + 13 6 0.000595391 0.000770217 0.000375198 + 14 1 0.000055409 -0.000536581 -0.000466541 + 15 1 -0.000445632 -0.000090310 0.000133620 + 16 6 -0.001335293 -0.000229547 -0.000629976 + 17 1 0.000149383 -0.000049427 0.000284348 + 18 1 0.000189595 0.000545909 -0.000345226 + 19 6 0.001684169 -0.000756686 0.001185192 + 20 1 -0.000208878 -0.000215896 0.000285944 + 21 6 -0.001686088 -0.000792601 0.000699847 + 22 6 0.000386196 0.000197430 0.000260597 + 23 6 -0.000041945 0.000126213 0.000109053 + 24 6 0.000435341 0.000144845 -0.000291759 + 25 6 -0.000137836 -0.000256956 0.000017360 + 26 6 0.000705724 0.000439588 0.000135314 + 27 1 0.000123532 -0.000084687 0.000021837 + 28 1 0.000058981 -0.000009608 -0.000057661 + 29 1 0.000011751 0.000027060 -0.000014565 + 30 1 0.000055659 0.000084840 0.000044315 + 31 1 0.000120075 -0.000105494 0.000037762 + 32 1 0.000244204 0.000230529 -0.000431436 + 33 6 -0.000581507 -0.000775418 -0.000712157 + 34 1 -0.000184896 0.000339451 0.000082457 + 35 1 -0.000126997 0.000284314 -0.000119447 + 36 1 0.000188808 0.000282825 -0.000066738 + 37 1 0.000429695 -0.000078044 0.000412270 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006492581 RMS 0.001449510 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.018620598 RMS 0.002053844 + Search for a saddle point. + Step number 30 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 26 27 29 30 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.20814 -0.00319 0.00207 0.00481 0.00732 + Eigenvalues --- 0.01008 0.01514 0.01691 0.01742 0.01797 + Eigenvalues --- 0.01900 0.02013 0.02218 0.02236 0.02262 + Eigenvalues --- 0.02392 0.02416 0.02578 0.02739 0.02884 + Eigenvalues --- 0.02914 0.03377 0.03661 0.03872 0.04016 + Eigenvalues --- 0.04220 0.04355 0.04668 0.04974 0.05159 + Eigenvalues --- 0.05510 0.05557 0.05660 0.05873 0.06162 + Eigenvalues --- 0.06741 0.06804 0.07172 0.07492 0.08604 + Eigenvalues --- 0.09364 0.09576 0.10464 0.10669 0.10910 + Eigenvalues --- 0.11307 0.11930 0.12062 0.12333 0.12912 + Eigenvalues --- 0.13724 0.14429 0.14732 0.15568 0.16123 + Eigenvalues --- 0.17528 0.18135 0.18881 0.18915 0.19351 + Eigenvalues --- 0.20180 0.21163 0.21704 0.21961 0.22681 + Eigenvalues --- 0.24279 0.24322 0.27160 0.27583 0.27769 + Eigenvalues --- 0.29001 0.30138 0.30494 0.31841 0.32712 + Eigenvalues --- 0.32826 0.32856 0.33161 0.33200 0.33490 + Eigenvalues --- 0.33660 0.33826 0.34131 0.34282 0.34420 + Eigenvalues --- 0.35423 0.35526 0.35570 0.35713 0.35724 + Eigenvalues --- 0.35757 0.36621 0.37898 0.41079 0.42679 + Eigenvalues --- 0.45100 0.45749 0.47201 0.50675 0.52058 + Eigenvalues --- 0.54362 0.63098 0.79071 1.26678 2.79813 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D24 + 1 -0.39844 -0.38236 -0.25947 0.23333 0.21987 + R8 D26 A2 D39 D7 + 1 0.20176 0.18437 0.16024 0.15597 -0.13901 + RFO step: Lambda0=1.344256460D-05 Lambda=-3.36994412D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.14149830 RMS(Int)= 0.00624135 + Iteration 2 RMS(Cart)= 0.01068682 RMS(Int)= 0.00062442 + Iteration 3 RMS(Cart)= 0.00007352 RMS(Int)= 0.00062226 + Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00062226 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.90142 0.00017 0.00000 0.00474 0.00475 2.90617 + R2 2.06157 0.00000 0.00000 0.00131 0.00131 2.06289 + R3 2.77359 0.00130 0.00000 0.00382 0.00351 2.77710 + R4 2.89200 0.00000 0.00000 -0.00243 -0.00195 2.89005 + R5 2.31332 -0.00053 0.00000 -0.00761 -0.00761 2.30571 + R6 2.41276 -0.00294 0.00000 0.01191 0.01191 2.42467 + R7 2.47069 -0.00097 0.00000 -0.12277 -0.12277 2.34792 + R8 2.21988 0.00120 0.00000 0.09476 0.09476 2.31465 + R9 2.50747 0.00668 0.00000 0.02278 0.02278 2.53024 + R10 2.78494 -0.00010 0.00000 -0.00395 -0.00449 2.78045 + R11 2.59864 -0.00151 0.00000 -0.02602 -0.02602 2.57262 + R12 2.05094 0.00005 0.00000 0.00026 0.00026 2.05120 + R13 2.04867 -0.00016 0.00000 -0.00030 -0.00030 2.04838 + R14 2.81167 0.00033 0.00000 -0.00130 -0.00130 2.81037 + R15 2.34906 -0.00399 0.00000 -0.01840 -0.01840 2.33065 + R16 2.64262 0.00052 0.00000 0.01668 0.01668 2.65930 + R17 2.06250 0.00012 0.00000 0.00093 0.00093 2.06344 + R18 2.05936 0.00001 0.00000 0.00290 0.00290 2.06226 + R19 2.88782 0.00050 0.00000 -0.00336 -0.00340 2.88442 + R20 2.05576 0.00004 0.00000 -0.00030 -0.00030 2.05545 + R21 2.05976 -0.00002 0.00000 0.00049 0.00049 2.06025 + R22 2.88324 0.00006 0.00000 -0.00054 -0.00017 2.88307 + R23 2.05386 0.00003 0.00000 -0.00001 -0.00001 2.05385 + R24 2.06390 -0.00001 0.00000 -0.00080 -0.00080 2.06310 + R25 2.63501 -0.00041 0.00000 -0.00357 -0.00354 2.63147 + R26 2.63913 -0.00047 0.00000 -0.00548 -0.00543 2.63370 + R27 2.62028 -0.00028 0.00000 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--------------------------------------------------------------------- + 1 6 0 2.290115 -0.603391 0.341145 + 2 6 0 2.576701 -0.757761 -1.161886 + 3 8 0 3.684789 -1.162180 -1.473828 + 4 8 0 1.607438 -0.568957 -1.981143 + 5 1 0 0.511416 -0.099051 -1.632373 + 6 1 0 3.232101 -0.384291 0.847425 + 7 7 0 1.279821 0.405255 0.689863 + 8 6 0 1.357562 1.679818 0.287095 + 9 6 0 0.393742 2.610392 0.528798 + 10 1 0 -0.446951 2.342481 1.158412 + 11 8 0 -0.460894 1.714752 -1.358995 + 12 7 0 -0.526421 0.483276 -1.342435 + 13 6 0 0.473434 -0.024405 1.843124 + 14 1 0 -0.588764 -0.023770 1.590078 + 15 1 0 0.620300 0.676598 2.666509 + 16 6 0 0.995417 -1.419926 2.174576 + 17 1 0 0.195641 -2.078405 2.506015 + 18 1 0 1.741510 -1.359424 2.967231 + 19 6 0 1.662528 -1.887745 0.884721 + 20 1 0 2.402832 -2.670593 1.027339 + 21 6 0 -1.596196 -0.129098 -0.663529 + 22 6 0 -2.528497 0.622008 0.047634 + 23 6 0 -3.521241 -0.038338 0.755588 + 24 6 0 -3.581464 -1.426604 0.750584 + 25 6 0 -2.645697 -2.166760 0.032752 + 26 6 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3.921627 5.047436 3.143309 2.076055 + 12 N 3.456612 3.346960 4.523171 2.463432 1.224857 + 13 C 2.427241 3.740539 4.754945 4.025857 3.476506 + 14 H 3.191197 4.258194 5.380219 4.227784 3.405915 + 15 H 3.135917 4.532273 5.469423 4.911876 4.369654 + 16 C 2.388397 3.751120 4.539825 4.285875 4.058550 + 17 H 3.353975 4.568046 5.371478 4.940263 4.598240 + 18 H 2.787271 4.255485 4.851623 5.012906 4.925244 + 19 C 1.529348 2.510214 3.190413 3.155220 3.295489 + 20 H 2.181030 2.912364 3.189759 3.755062 4.155039 + 21 C 4.041997 4.249311 5.441749 3.491826 2.319825 + 22 C 4.980640 5.424919 6.641016 4.758182 3.547312 + 23 C 5.853452 6.432664 7.626282 5.837345 4.687042 + 24 C 5.943127 6.482892 7.603707 5.926432 4.918592 + 25 C 5.186662 5.539483 6.584376 4.969699 4.124976 + 26 C 4.168166 4.319568 5.403085 3.633863 2.756714 + 27 H 5.290446 5.734747 6.948621 5.080084 3.858149 + 28 H 6.711282 7.377275 8.581083 6.811520 5.635842 + 29 H 6.848218 7.454196 8.544579 6.946802 5.976288 + 30 H 5.650764 5.950243 6.877984 5.452387 4.791212 + 31 H 3.840056 3.713259 4.676017 3.018243 2.461064 + 32 H 2.141071 2.593982 3.398478 2.808474 2.822187 + 33 C 4.964996 5.348819 6.271780 5.138875 4.447602 + 34 H 5.524459 6.076716 6.929633 6.031627 5.406543 + 35 H 4.949890 5.063334 5.858496 4.845663 4.350301 + 36 H 5.721959 6.022649 7.014246 5.609555 4.758448 + 37 H 2.618806 2.803653 3.588963 2.996270 2.885218 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.111778 0.000000 + 8 C 2.844014 1.338947 0.000000 + 9 C 4.138349 2.381954 1.361373 0.000000 + 10 H 4.589926 2.637067 2.110588 1.083953 0.000000 + 11 O 4.786698 2.990433 2.453082 2.257507 2.594528 + 12 N 4.435612 2.720079 2.763417 2.978731 3.117241 + 13 C 2.954857 1.471353 2.471293 2.945498 2.630226 + 14 H 3.909031 2.118032 2.896233 3.005069 2.409479 + 15 H 3.355005 2.101363 2.685446 2.891486 2.487679 + 16 C 2.799397 2.369924 3.647211 4.394776 4.155564 + 17 H 3.852406 3.262272 4.516404 5.092489 4.666175 + 18 H 2.768813 2.917817 4.070325 4.849935 4.665328 + 19 C 2.173781 2.332870 3.630106 4.687188 4.734936 + 20 H 2.438695 3.291791 4.535045 5.672194 5.767959 + 21 C 5.065625 3.223146 3.591733 3.589749 3.278556 + 22 C 5.902270 3.868168 4.034570 3.567166 2.920049 + 23 C 6.762820 4.821959 5.193675 4.732261 3.909197 + 24 C 6.893508 5.195332 5.853089 5.669990 4.919095 + 25 C 6.195917 4.738854 5.557601 5.683787 5.141482 + 26 C 5.235739 3.760269 4.494532 4.763038 4.442038 + 27 H 6.117905 4.013222 3.828219 3.037153 2.392354 + 28 H 7.555081 5.568855 5.817327 5.149748 4.217033 + 29 H 7.760136 6.134930 6.838736 6.621091 5.797402 + 30 H 6.632178 5.437698 6.384298 6.640438 6.129102 + 31 H 4.915549 3.812288 4.631764 5.165951 5.038610 + 32 H 3.042989 2.712885 3.938979 4.882971 4.872570 + 33 C 5.243426 3.749894 2.501944 1.487186 2.214830 + 34 H 5.628073 4.315966 3.115255 2.145482 2.676183 + 35 H 5.173081 3.970618 2.641590 2.134654 3.087843 + 36 H 6.133785 4.443613 3.304055 2.128344 2.497439 + 37 H 2.813103 2.055800 1.085448 2.122953 3.075156 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.233329 0.000000 + 13 C 3.761808 3.377164 0.000000 + 14 H 3.425761 2.976679 1.091923 0.000000 + 15 H 4.295512 4.174204 1.091302 1.763819 0.000000 + 16 C 4.942992 4.278731 1.526369 2.191009 2.185892 + 17 H 5.455032 4.679119 2.176122 2.382385 2.792156 + 18 H 5.746075 5.206946 2.157292 3.018394 2.343701 + 19 C 4.745647 3.920901 2.409256 3.006701 3.291939 + 20 H 5.755586 4.913578 3.374966 4.033856 4.131343 + 21 C 2.274283 1.407242 3.252328 2.470781 4.080583 + 22 C 2.729043 2.441279 3.557137 2.561001 4.095902 + 23 C 4.112239 3.693606 4.140091 3.048935 4.616829 + 24 C 4.904732 4.166732 4.427414 3.410124 5.074352 + 25 C 4.666525 3.661306 4.194771 3.353899 5.068343 + 26 C 3.514293 2.392014 3.616003 2.914021 4.597220 + 27 H 2.442835 2.673136 3.852908 2.980858 4.176966 + 28 H 4.786155 4.575082 4.788511 3.716457 5.059999 + 29 H 5.967353 5.248153 5.222708 4.235172 5.783442 + 30 H 5.616244 4.528082 4.868714 4.153800 5.773032 + 31 H 3.818847 2.589331 3.932541 3.493554 4.997930 + 32 H 4.449941 3.425112 2.803081 3.022464 3.842762 + 33 C 2.864531 3.933639 4.419013 4.455605 4.241866 + 34 H 3.919628 4.930238 4.828500 4.969511 4.406893 + 35 H 2.981071 4.060781 4.933806 5.079013 4.879283 + 36 H 2.849759 4.016186 4.978333 4.781878 4.862519 + 37 H 2.811932 3.196354 3.408635 3.909861 3.644611 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087699 0.000000 + 18 H 1.090237 1.766172 0.000000 + 19 C 1.525654 2.194699 2.149933 0.000000 + 20 H 2.204799 2.721923 2.433042 1.086849 0.000000 + 21 C 4.054323 4.129950 5.082952 4.013627 5.030950 + 22 C 4.594708 4.555963 5.539231 4.956235 6.009913 + 23 C 4.931785 4.587055 5.859452 5.505310 6.488240 + 24 C 4.793291 4.215792 5.766463 5.265937 6.118488 + 25 C 4.289858 3.768028 5.339526 4.400511 5.170173 + 26 C 3.886925 3.717444 4.976773 3.676411 4.540328 + 27 H 5.123462 5.236963 5.966851 5.532394 6.614816 + 28 H 5.665744 5.294573 6.500195 6.405532 7.391758 + 29 H 5.447388 4.710832 6.347332 6.035186 6.806211 + 30 H 4.641927 3.980307 5.644550 4.643205 5.225560 + 31 H 3.940045 3.882009 4.999263 3.316716 4.033729 + 32 H 2.162622 2.445866 3.043861 1.091744 1.775034 + 33 C 5.856620 6.576111 6.240267 6.075664 7.021854 + 34 H 6.254420 6.993526 6.476563 6.635275 7.536134 + 35 H 6.255962 7.063431 6.630999 6.227054 7.103723 + 36 H 6.463552 7.061925 6.956784 6.713694 7.716752 + 37 H 4.364579 5.310351 4.706214 4.037045 4.799028 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.392515 0.000000 + 23 C 2.393310 1.386649 0.000000 + 24 C 2.761255 2.408254 1.389581 0.000000 + 25 C 2.395481 2.791269 2.412312 1.392398 0.000000 + 26 C 1.393692 2.427957 2.785602 2.404790 1.383481 + 27 H 2.143834 1.080895 2.157776 3.396508 3.871974 + 28 H 3.375779 2.139725 1.081716 2.145622 3.391801 + 29 H 3.842893 3.386415 2.144628 1.081641 2.146584 + 30 H 3.378056 3.872782 3.391903 2.149142 1.081523 + 31 H 2.144051 3.400462 3.868057 3.395480 2.155542 + 32 H 3.377031 4.470814 4.979336 4.600200 3.559595 + 33 C 4.697540 4.544719 5.749005 6.834938 6.934407 + 34 H 5.593914 5.319230 6.407255 7.525759 7.719180 + 35 H 5.083213 5.176788 6.472651 7.475310 7.406732 + 36 H 4.644124 4.282837 5.457812 6.655618 6.890132 + 37 H 4.292629 4.893650 6.125847 6.747947 6.324510 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.400524 0.000000 + 28 H 3.867305 2.486632 0.000000 + 29 H 3.383026 4.290704 2.469478 0.000000 + 30 H 2.138344 4.953495 4.284175 2.473072 0.000000 + 31 H 1.082840 4.280559 4.949765 4.289835 2.485376 + 32 H 2.785789 5.183024 5.966703 5.397287 3.747832 + 33 C 5.981885 3.755144 6.020386 7.779321 7.932354 + 34 H 6.851011 4.500541 6.559826 8.408706 8.712782 + 35 H 6.312845 4.466851 6.852046 8.473206 8.363690 + 36 H 6.012137 3.341032 5.618771 7.573029 7.935071 + 37 H 5.140964 4.660163 6.788284 7.765140 7.102238 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.284218 0.000000 + 33 C 6.377786 6.263324 0.000000 + 34 H 7.279699 6.957973 1.093193 0.000000 + 35 H 6.547289 6.409894 1.090016 1.767344 0.000000 + 36 H 6.518281 6.756819 1.091244 1.758824 1.770736 + 37 H 5.095710 4.364600 2.732116 3.345794 2.421060 + 36 37 + 36 H 0.000000 + 37 H 3.612452 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.064683 -0.917738 0.578903 + 2 6 0 2.539839 -1.013549 -0.880587 + 3 8 0 3.628101 -1.530275 -1.073975 + 4 8 0 1.722386 -0.658055 -1.803460 + 5 1 0 0.648200 -0.080183 -1.567018 + 6 1 0 2.945046 -0.846646 1.220439 + 7 7 0 1.135445 0.183371 0.868281 + 8 6 0 1.411744 1.461189 0.579111 + 9 6 0 0.534436 2.485843 0.762823 + 10 1 0 -0.410933 2.284447 1.253405 + 11 8 0 -0.142535 1.818525 -1.284794 + 12 7 0 -0.347858 0.605562 -1.372344 + 13 6 0 0.132254 -0.214526 1.868363 + 14 1 0 -0.877127 -0.068787 1.478225 + 15 1 0 0.240222 0.411549 2.755670 + 16 6 0 0.442302 -1.680974 2.156811 + 17 1 0 -0.464976 -2.256006 2.327907 + 18 1 0 1.071992 -1.760637 3.043243 + 19 6 0 1.226656 -2.146790 0.933936 + 20 1 0 1.846855 -3.021375 1.111968 + 21 6 0 -1.564239 0.087862 -0.889917 + 22 6 0 -2.496512 0.902121 -0.251994 + 23 6 0 -3.646583 0.325719 0.265590 + 24 6 0 -3.861305 -1.041892 0.145299 + 25 6 0 -2.923457 -1.845319 -0.497910 + 26 6 0 -1.769093 -1.284996 -1.015116 + 27 1 0 -2.309472 1.963262 -0.166366 + 28 1 0 -4.379862 0.946501 0.762622 + 29 1 0 -4.759990 -1.484541 0.553188 + 30 1 0 -3.092713 -2.909590 -0.589399 + 31 1 0 -1.014489 -1.893334 -1.497860 + 32 1 0 0.548071 -2.352431 0.103791 + 33 6 0 0.857349 3.895466 0.415819 + 34 1 0 1.122178 4.477415 1.302538 + 35 1 0 1.693266 3.942513 -0.282152 + 36 1 0 -0.005871 4.380034 -0.043375 + 37 1 0 2.334440 1.629222 0.032673 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4960030 0.3459123 0.2781022 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1543.3861734455 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1543.3834403199 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1543.3762318127 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 46193 LenP2D= 94696. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.13D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999586 -0.005706 0.024187 0.014508 Ang= -3.30 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20389347. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 101. + Iteration 1 A*A^-1 deviation from orthogonality is 4.87D-15 for 2594 2257. + Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1273. + Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2586 2323. + Error on total polarization charges = 0.04339 + SCF Done: E(RM062X) = -879.403847199 A.U. after 14 cycles + NFock= 14 Conv=0.73D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.52 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 46193 LenP2D= 94696. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003033281 0.003431436 -0.002917219 + 2 6 0.000040309 -0.004869197 0.003532809 + 3 8 0.000549779 0.001863871 -0.000443520 + 4 8 -0.002795695 0.003795497 -0.001448580 + 5 1 0.007647189 -0.005878280 -0.004091941 + 6 1 0.000319706 0.000090674 -0.000490843 + 7 7 -0.000164130 -0.006104618 -0.000622363 + 8 6 0.002553141 0.003851767 0.002995575 + 9 6 0.001904256 -0.000750344 0.001432208 + 10 1 0.001639303 0.000876300 0.002240462 + 11 8 -0.003757516 -0.007695396 -0.003216076 + 12 7 -0.003717384 0.008067813 0.006364458 + 13 6 -0.000116816 0.003211779 -0.000722280 + 14 1 0.000951167 -0.001062151 0.000224269 + 15 1 -0.000653199 0.000632896 -0.000574713 + 16 6 0.000986972 -0.001716796 0.001537544 + 17 1 0.000236163 -0.000588820 -0.000128599 + 18 1 -0.000480993 0.000015474 0.000326938 + 19 6 -0.000280688 0.001222369 -0.000414420 + 20 1 -0.000229249 -0.000059870 0.000200754 + 21 6 -0.000070659 0.001578893 -0.001792000 + 22 6 -0.001512069 0.000436642 -0.000535713 + 23 6 -0.000320761 0.000254233 -0.000424792 + 24 6 -0.000198255 0.000065688 -0.000015870 + 25 6 0.000541036 -0.000169009 -0.000106111 + 26 6 0.000463101 -0.000599569 0.000806084 + 27 1 -0.000479569 -0.000150442 -0.000540390 + 28 1 0.000119290 0.000018407 0.000153243 + 29 1 -0.000092647 -0.000020170 -0.000059841 + 30 1 0.000031630 -0.000027723 -0.000050815 + 31 1 -0.000771573 -0.000088032 -0.001026036 + 32 1 0.000590368 -0.001057375 0.000608620 + 33 6 0.000027927 0.000392956 -0.000933102 + 34 1 -0.000657914 -0.000032334 0.000057838 + 35 1 0.000072751 0.000328776 0.000046246 + 36 1 0.000149156 0.000252357 -0.000630913 + 37 1 0.000509155 0.000482297 0.000659090 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008067813 RMS 0.002185946 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.035209913 RMS 0.004254286 + Search for a saddle point. + Step number 31 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.20810 -0.00320 0.00207 0.00479 0.00734 + Eigenvalues --- 0.01006 0.01515 0.01691 0.01741 0.01797 + Eigenvalues --- 0.01900 0.02012 0.02217 0.02235 0.02260 + Eigenvalues --- 0.02392 0.02416 0.02579 0.02739 0.02884 + Eigenvalues --- 0.02914 0.03382 0.03662 0.03868 0.04016 + Eigenvalues --- 0.04212 0.04354 0.04666 0.04968 0.05156 + Eigenvalues --- 0.05509 0.05555 0.05654 0.05863 0.06158 + Eigenvalues --- 0.06762 0.06811 0.07175 0.07490 0.08596 + Eigenvalues --- 0.09362 0.09574 0.10463 0.10550 0.10907 + Eigenvalues --- 0.11304 0.11929 0.12061 0.12330 0.12911 + Eigenvalues --- 0.13722 0.14409 0.14723 0.15536 0.16106 + Eigenvalues --- 0.17503 0.18130 0.18789 0.18910 0.19316 + Eigenvalues --- 0.20110 0.21127 0.21611 0.21907 0.22616 + Eigenvalues --- 0.24028 0.24281 0.27009 0.27536 0.27712 + Eigenvalues --- 0.28953 0.30068 0.30414 0.31835 0.32712 + Eigenvalues --- 0.32809 0.32854 0.33160 0.33200 0.33489 + Eigenvalues --- 0.33663 0.33822 0.34128 0.34280 0.34419 + Eigenvalues --- 0.35423 0.35525 0.35570 0.35712 0.35724 + Eigenvalues --- 0.35757 0.36621 0.37861 0.41078 0.42673 + Eigenvalues --- 0.45096 0.45745 0.47196 0.50675 0.52055 + Eigenvalues --- 0.54353 0.63056 0.79070 1.26560 2.79668 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D24 + 1 -0.39850 -0.38231 -0.25950 0.23334 0.21790 + R8 D26 A2 D39 D7 + 1 0.20176 0.18385 0.16073 0.15775 -0.13967 + RFO step: Lambda0=3.924871614D-03 Lambda=-4.75660713D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.17832574 RMS(Int)= 0.00539151 + Iteration 2 RMS(Cart)= 0.01621210 RMS(Int)= 0.00110923 + Iteration 3 RMS(Cart)= 0.00009151 RMS(Int)= 0.00110834 + Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00110834 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.90617 0.00218 0.00000 -0.00090 -0.00090 2.90526 + R2 2.06289 0.00006 0.00000 -0.00124 -0.00124 2.06164 + R3 2.77710 -0.00271 0.00000 -0.00389 -0.00446 2.77264 + R4 2.89005 0.00068 0.00000 -0.00059 -0.00026 2.88979 + R5 2.30571 -0.00001 0.00000 0.00684 0.00684 2.31255 + R6 2.42467 0.00741 0.00000 -0.01305 -0.01305 2.41162 + R7 2.34792 -0.00097 0.00000 0.17371 0.17371 2.52162 + R8 2.31465 0.00899 0.00000 -0.09631 -0.09631 2.21834 + R9 2.53024 0.00374 0.00000 -0.03963 -0.03963 2.49062 + R10 2.78045 -0.00110 0.00000 0.00845 0.00777 2.78823 + R11 2.57262 -0.00109 0.00000 0.05541 0.05541 2.62803 + R12 2.05120 0.00007 0.00000 -0.00027 -0.00027 2.05093 + R13 2.04838 -0.00019 0.00000 -0.00167 -0.00167 2.04670 + R14 2.81037 0.00133 0.00000 0.00490 0.00490 2.81527 + R15 2.33065 -0.00784 0.00000 0.05213 0.05213 2.38278 + R16 2.65930 -0.00052 0.00000 -0.02618 -0.02618 2.63312 + R17 2.06344 -0.00098 0.00000 -0.00417 -0.00417 2.05927 + R18 2.06226 -0.00012 0.00000 -0.00479 -0.00479 2.05747 + R19 2.88442 0.00149 0.00000 0.00904 0.00920 2.89362 + R20 2.05545 0.00014 0.00000 -0.00027 -0.00027 2.05518 + R21 2.06025 -0.00009 0.00000 -0.00072 -0.00072 2.05953 + R22 2.88307 0.00083 0.00000 0.00436 0.00509 2.88815 + R23 2.05385 -0.00009 0.00000 -0.00070 -0.00070 2.05315 + R24 2.06310 -0.00047 0.00000 -0.00015 -0.00015 2.06295 + R25 2.63147 0.00090 0.00000 0.00507 0.00512 2.63659 + R26 2.63370 0.00062 0.00000 0.00884 0.00891 2.64261 + R27 2.62039 -0.00007 0.00000 0.00203 0.00202 2.62240 + R28 2.04260 -0.00018 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4.748574 3.952354 3.363176 + 14 H 3.132390 4.126540 5.263041 4.040903 3.167070 + 15 H 3.206957 4.556816 5.532278 4.845186 4.218399 + 16 C 2.403129 3.767046 4.561114 4.299187 4.077535 + 17 H 3.362384 4.575448 5.377962 4.961983 4.627853 + 18 H 2.808655 4.291938 4.907237 5.031018 4.935964 + 19 C 1.529212 2.537317 3.204537 3.216086 3.408097 + 20 H 2.178173 2.965374 3.231562 3.853813 4.306569 + 21 C 4.220371 4.369462 5.567615 3.561022 2.284916 + 22 C 5.260986 5.601776 6.819868 4.848588 3.529321 + 23 C 6.218459 6.657237 7.862541 5.946628 4.677980 + 24 C 6.323772 6.721889 7.865950 6.047519 4.920419 + 25 C 5.495651 5.739386 6.812534 5.075340 4.121108 + 26 C 4.375249 4.464100 5.568196 3.721602 2.743915 + 27 H 5.557067 5.904924 7.114544 5.166282 3.845089 + 28 H 7.106022 7.617274 8.833343 6.923164 5.626896 + 29 H 7.266914 7.715300 8.836292 7.075019 5.981865 + 30 H 5.951680 6.145422 7.113161 5.552612 4.789008 + 31 H 3.965990 3.815491 4.809185 3.092146 2.455755 + 32 H 2.151255 2.622891 3.397968 2.911820 3.001172 + 33 C 4.946700 5.305234 6.221469 5.038861 4.306332 + 34 H 5.526007 6.072011 6.934153 5.958285 5.270107 + 35 H 4.920429 5.034569 5.806864 4.794309 4.299460 + 36 H 5.685698 5.927110 6.906458 5.446555 4.547633 + 37 H 2.600002 2.822631 3.575747 3.019044 2.955957 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.094391 0.000000 + 8 C 2.781931 1.317977 0.000000 + 9 C 4.132188 2.376492 1.390692 0.000000 + 10 H 4.585559 2.639988 2.130473 1.083068 0.000000 + 11 O 4.716727 2.937666 2.374478 1.975520 2.403509 + 12 N 4.437030 2.715074 2.740925 2.783155 2.974924 + 13 C 3.017450 1.475465 2.466188 2.946391 2.620743 + 14 H 3.910982 2.122014 2.937487 3.068522 2.530500 + 15 H 3.507876 2.098212 2.656080 2.843548 2.352370 + 16 C 2.833318 2.365667 3.616353 4.389357 4.148659 + 17 H 3.876230 3.280825 4.517709 5.116741 4.700518 + 18 H 2.817142 2.869962 3.975642 4.795497 4.590582 + 19 C 2.163923 2.342958 3.618061 4.688784 4.750139 + 20 H 2.409410 3.285957 4.499352 5.661170 5.768060 + 21 C 5.232260 3.384172 3.689379 3.502886 3.243876 + 22 C 6.184319 4.160020 4.255771 3.617051 3.053750 + 23 C 7.155441 5.187573 5.466953 4.845805 4.110890 + 24 C 7.313785 5.549098 6.102827 5.752073 5.067365 + 25 C 6.535544 5.000265 5.724936 5.681942 5.186895 + 26 C 5.448968 3.921090 4.585095 4.685338 4.403777 + 27 H 6.380983 4.304825 4.076143 3.137189 2.599513 + 28 H 7.988218 5.968763 6.128827 5.319541 4.488885 + 29 H 8.236726 6.519392 7.115136 6.735541 5.979468 + 30 H 6.978728 5.676753 6.534043 6.629919 6.160318 + 31 H 5.051076 3.880223 4.656301 5.044179 4.949106 + 32 H 3.037242 2.775584 3.999952 4.933470 4.947853 + 33 C 5.207708 3.736932 2.514885 1.489777 2.212417 + 34 H 5.630142 4.294121 3.120602 2.142495 2.594766 + 35 H 5.093153 3.953171 2.645382 2.139962 3.097925 + 36 H 6.084928 4.434326 3.319318 2.124039 2.549575 + 37 H 2.720381 2.047249 1.085305 2.144663 3.090390 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.260915 0.000000 + 13 C 3.636929 3.264177 0.000000 + 14 H 3.318581 2.791129 1.089717 0.000000 + 15 H 4.047069 3.968139 1.088766 1.768847 0.000000 + 16 C 4.916622 4.298634 1.531237 2.181126 2.201584 + 17 H 5.482525 4.735797 2.182488 2.389753 2.782528 + 18 H 5.648802 5.187147 2.161253 3.028977 2.380093 + 19 C 4.799592 4.024988 2.403842 2.931334 3.320041 + 20 H 5.814961 5.038773 3.374078 3.967218 4.175027 + 21 C 2.285098 1.393387 3.320676 2.452850 4.014859 + 22 C 2.740449 2.439003 3.821909 2.851968 4.200149 + 23 C 4.125077 3.691090 4.528057 3.458412 4.859761 + 24 C 4.926664 4.168811 4.789961 3.711781 5.306737 + 25 C 4.686352 3.656687 4.411136 3.426640 5.171079 + 26 C 3.536089 2.387222 3.677999 2.808111 4.555913 + 27 H 2.453283 2.679409 4.123486 3.316160 4.293839 + 28 H 4.792332 4.571418 5.239057 4.214713 5.382470 + 29 H 5.988721 5.250313 5.635798 4.579935 6.085082 + 30 H 5.635554 4.521219 5.058313 4.168195 5.876020 + 31 H 3.845769 2.588409 3.879846 3.245439 4.887978 + 32 H 4.620333 3.624956 2.790180 2.916416 3.842226 + 33 C 2.631329 3.781459 4.417246 4.531409 4.186778 + 34 H 3.657614 4.750290 4.807710 5.029673 4.335807 + 35 H 2.879091 4.014139 4.927188 5.143471 4.824724 + 36 H 2.588889 3.816073 4.988825 4.873569 4.813838 + 37 H 2.804291 3.248640 3.411747 3.939010 3.640073 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087555 0.000000 + 18 H 1.089858 1.767090 0.000000 + 19 C 1.528345 2.188716 2.165768 0.000000 + 20 H 2.205653 2.709965 2.456456 1.086479 0.000000 + 21 C 4.283620 4.403449 5.273358 4.299040 5.336410 + 22 C 4.979214 5.000757 5.879163 5.341034 6.406401 + 23 C 5.474029 5.219557 6.380712 6.000841 7.012365 + 24 C 5.374630 4.905634 6.348675 5.803653 6.709804 + 25 C 4.751560 4.312717 5.805582 4.873640 5.709165 + 26 C 4.161118 4.031520 5.240640 4.019553 4.931206 + 27 H 5.472455 5.640232 6.263879 5.881890 6.967157 + 28 H 6.254934 5.979415 7.079611 6.925526 7.942272 + 29 H 6.096741 5.483198 7.025222 6.616904 7.459740 + 30 H 5.096836 4.513651 6.135908 5.113443 5.794390 + 31 H 4.086088 4.040363 5.161323 3.562587 4.351529 + 32 H 2.158261 2.425368 3.050121 1.091665 1.767650 + 33 C 5.840059 6.595710 6.158203 6.073631 6.999927 + 34 H 6.208681 6.969439 6.366245 6.621704 7.505471 + 35 H 6.228359 7.076461 6.524096 6.222548 7.071206 + 36 H 6.471965 7.117429 6.906428 6.715589 7.701011 + 37 H 4.336858 5.311631 4.610017 4.033984 4.765831 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.395223 0.000000 + 23 C 2.400083 1.387716 0.000000 + 24 C 2.776380 2.412648 1.388973 0.000000 + 25 C 2.403781 2.788861 2.406793 1.393058 0.000000 + 26 C 1.398407 2.424884 2.780658 2.407362 1.382644 + 27 H 2.146046 1.080615 2.155451 3.397393 3.869198 + 28 H 3.380197 2.138105 1.082129 2.144795 3.387966 + 29 H 3.857971 3.391335 2.146574 1.081591 2.149436 + 30 H 3.384316 3.870788 3.388185 2.149970 1.081952 + 31 H 2.146847 3.399254 3.863716 3.396452 2.152801 + 32 H 3.734102 4.894866 5.475798 5.121545 4.039238 + 33 C 4.600628 4.529862 5.781951 6.852218 6.897303 + 34 H 5.454033 5.243660 6.385506 7.499464 7.646974 + 35 H 5.073429 5.230283 6.556256 7.548394 7.437743 + 36 H 4.484275 4.195922 5.415041 6.593472 6.776964 + 37 H 4.422750 5.106931 6.382383 6.997243 6.515818 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.399980 0.000000 + 28 H 3.862771 2.478556 0.000000 + 29 H 3.386111 4.291188 2.472003 0.000000 + 30 H 2.135684 4.951057 4.282978 2.477282 0.000000 + 31 H 1.083333 4.283401 4.945784 4.290708 2.477738 + 32 H 3.189018 5.577353 6.473610 5.932593 4.192932 + 33 C 5.897511 3.769517 6.093071 7.821038 7.891940 + 34 H 6.733390 4.439705 6.575019 8.410311 8.644268 + 35 H 6.309441 4.543804 6.959796 8.562591 8.389229 + 36 H 5.860906 3.283643 5.619077 7.532898 7.817516 + 37 H 5.275342 4.886646 7.069843 8.036737 7.282589 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.590046 0.000000 + 33 C 6.270645 6.327789 0.000000 + 34 H 7.151419 7.000748 1.091388 0.000000 + 35 H 6.522887 6.493137 1.089433 1.771056 0.000000 + 36 H 6.347719 6.821010 1.091459 1.760508 1.768410 + 37 H 5.183930 4.445846 2.737703 3.364473 2.414950 + 36 37 + 36 H 0.000000 + 37 H 3.605395 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.273296 -0.799210 0.448317 + 2 6 0 2.579307 -0.858419 -1.057156 + 3 8 0 3.693034 -1.260334 -1.366416 + 4 8 0 1.644807 -0.541105 -1.866256 + 5 1 0 0.471532 -0.026755 -1.492819 + 6 1 0 3.211178 -0.610493 0.972710 + 7 7 0 1.290779 0.215541 0.845396 + 8 6 0 1.438575 1.491711 0.551100 + 9 6 0 0.415265 2.420518 0.706596 + 10 1 0 -0.423215 2.161279 1.341247 + 11 8 0 -0.298418 1.818809 -1.034462 + 12 7 0 -0.482899 0.579719 -1.177737 + 13 6 0 0.344144 -0.290839 1.857552 + 14 1 0 -0.662712 -0.355690 1.445825 + 15 1 0 0.329988 0.396370 2.701919 + 16 6 0 0.896353 -1.674140 2.212844 + 17 1 0 0.103498 -2.368193 2.482008 + 18 1 0 1.586127 -1.594554 3.052884 + 19 6 0 1.640649 -2.098902 0.947365 + 20 1 0 2.387538 -2.870419 1.112758 + 21 6 0 -1.688283 0.027573 -0.749120 + 22 6 0 -2.697295 0.805652 -0.180668 + 23 6 0 -3.862851 0.190222 0.253474 + 24 6 0 -4.030420 -1.182323 0.121990 + 25 6 0 -3.023416 -1.950097 -0.458593 + 26 6 0 -1.854221 -1.353477 -0.893025 + 27 1 0 -2.566656 1.875412 -0.101461 + 28 1 0 -4.648312 0.790322 0.693854 + 29 1 0 -4.943282 -1.652962 0.461138 + 30 1 0 -3.153888 -3.017915 -0.574189 + 31 1 0 -1.068597 -1.934939 -1.360259 + 32 1 0 0.928457 -2.460288 0.203110 + 33 6 0 0.606130 3.857287 0.362067 + 34 1 0 0.778850 4.459228 1.255914 + 35 1 0 1.448814 3.991170 -0.315299 + 36 1 0 -0.291253 4.242750 -0.125175 + 37 1 0 2.317979 1.756553 -0.027170 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.5098332 0.3216675 0.2644370 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.0777977451 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.0751052237 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.0676462238 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45874 LenP2D= 93769. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.33D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999280 -0.008006 -0.023910 -0.028364 Ang= -4.35 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20389347. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 1246. + Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1251 1246. + Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1246. + Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1849 691. + Error on total polarization charges = 0.04331 + SCF Done: E(RM062X) = -879.404081745 A.U. after 13 cycles + NFock= 13 Conv=0.91D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.68 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45874 LenP2D= 93769. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.002587400 -0.001529933 0.002716451 + 2 6 -0.001851749 0.000957296 -0.002561949 + 3 8 0.000101327 -0.000758046 0.000263447 + 4 8 0.001997954 -0.000685735 0.000356908 + 5 1 -0.006513194 0.002167748 0.002249810 + 6 1 0.000007462 0.000537379 -0.000285105 + 7 7 -0.001411980 0.003376613 0.000769751 + 8 6 -0.000133540 0.000140883 0.001183318 + 9 6 -0.000173075 -0.000452324 -0.004005945 + 10 1 -0.000519806 -0.000198256 -0.000113180 + 11 8 0.001826499 0.004735198 0.001868838 + 12 7 0.003674150 -0.004674582 -0.003839268 + 13 6 0.000609423 -0.002657774 0.000783251 + 14 1 -0.000310415 0.000067271 -0.000398302 + 15 1 -0.000468945 -0.000193886 0.000229132 + 16 6 0.000461660 0.001706926 -0.000875008 + 17 1 -0.000254197 0.000511943 0.000253252 + 18 1 0.000501265 -0.000154789 -0.000312041 + 19 6 -0.001720665 -0.000049594 -0.000216545 + 20 1 0.000136177 0.000196217 0.000198661 + 21 6 0.000600496 -0.001721350 0.000387875 + 22 6 0.000748818 -0.000241255 0.000176289 + 23 6 0.000166663 -0.000013820 0.000159582 + 24 6 0.000114334 -0.000063185 -0.000066392 + 25 6 -0.000233723 0.000109092 0.000011394 + 26 6 -0.000081161 0.000325058 -0.000225107 + 27 1 0.000148029 0.000205262 0.000245544 + 28 1 -0.000011431 -0.000025421 -0.000047724 + 29 1 0.000030551 0.000034843 0.000004806 + 30 1 -0.000022803 0.000034185 0.000009550 + 31 1 0.000260334 0.000031904 0.000546815 + 32 1 -0.000105197 -0.000165667 -0.000578814 + 33 6 0.000077657 -0.000601405 0.000882420 + 34 1 0.000026608 0.000068725 0.000231723 + 35 1 0.000073189 -0.000306407 0.000146504 + 36 1 -0.000014849 -0.000282863 0.000158542 + 37 1 -0.000323268 -0.000430250 -0.000308483 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006513194 RMS 0.001407796 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.015176505 RMS 0.001870206 + Search for a saddle point. + Step number 32 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 26 27 30 31 32 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.19170 -0.00519 0.00034 0.00466 0.00781 + Eigenvalues --- 0.01017 0.01421 0.01691 0.01763 0.01796 + Eigenvalues --- 0.01901 0.02017 0.02225 0.02245 0.02271 + Eigenvalues --- 0.02393 0.02417 0.02571 0.02732 0.02885 + Eigenvalues --- 0.02913 0.03314 0.03667 0.03890 0.04014 + Eigenvalues --- 0.04242 0.04352 0.04682 0.04975 0.05165 + Eigenvalues --- 0.05510 0.05560 0.05664 0.05904 0.06168 + Eigenvalues --- 0.06720 0.06861 0.07179 0.07490 0.08624 + Eigenvalues --- 0.09370 0.09579 0.10464 0.10680 0.10910 + Eigenvalues --- 0.11307 0.11932 0.12061 0.12333 0.12914 + Eigenvalues --- 0.13726 0.14432 0.14737 0.15586 0.16079 + Eigenvalues --- 0.17564 0.18135 0.18912 0.19002 0.19358 + Eigenvalues --- 0.20211 0.21166 0.21725 0.21978 0.22729 + Eigenvalues --- 0.24302 0.24385 0.27232 0.27599 0.27772 + Eigenvalues --- 0.29020 0.30157 0.30556 0.31851 0.32712 + Eigenvalues --- 0.32833 0.32857 0.33161 0.33201 0.33490 + Eigenvalues --- 0.33664 0.33828 0.34131 0.34283 0.34421 + Eigenvalues --- 0.35423 0.35526 0.35570 0.35713 0.35725 + Eigenvalues --- 0.35758 0.36620 0.37925 0.41079 0.42680 + Eigenvalues --- 0.45095 0.45739 0.47181 0.50675 0.52074 + Eigenvalues --- 0.54362 0.63146 0.79073 1.26945 2.80499 + Eigenvectors required to have negative eigenvalues: + R7 R15 R11 D24 R9 + 1 -0.40140 -0.39147 -0.25493 0.25239 0.22962 + R8 D26 A2 D39 D46 + 1 0.22544 0.18638 0.15975 0.15901 0.13584 + RFO step: Lambda0=8.829352331D-04 Lambda=-5.30317959D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.08529213 RMS(Int)= 0.01330470 + Iteration 2 RMS(Cart)= 0.02343091 RMS(Int)= 0.00084598 + Iteration 3 RMS(Cart)= 0.00080789 RMS(Int)= 0.00038599 + Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00038599 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.90526 0.00059 0.00000 0.01985 0.01985 2.92512 + R2 2.06164 0.00003 0.00000 -0.00032 -0.00032 2.06132 + R3 2.77264 0.00133 0.00000 -0.00059 -0.00066 2.77198 + R4 2.88979 -0.00052 0.00000 -0.00304 -0.00289 2.88690 + R5 2.31255 0.00023 0.00000 0.00214 0.00214 2.31469 + R6 2.41162 -0.00317 0.00000 -0.00374 -0.00374 2.40788 + R7 2.52162 0.00019 0.00000 0.00071 0.00071 2.52233 + R8 2.21834 -0.00675 0.00000 -0.02289 -0.02290 2.19544 + R9 2.49062 -0.00145 0.00000 -0.00575 -0.00575 2.48487 + R10 2.78823 0.00061 0.00000 0.00109 0.00089 2.78912 + R11 2.62803 -0.00106 0.00000 0.00650 0.00650 2.63453 + R12 2.05093 -0.00015 0.00000 -0.00100 -0.00100 2.04993 + R13 2.04670 0.00034 0.00000 0.00286 0.00286 2.04957 + R14 2.81527 -0.00151 0.00000 -0.00437 -0.00437 2.81090 + R15 2.38278 0.00494 0.00000 0.02116 0.02116 2.40395 + R16 2.63312 -0.00033 0.00000 -0.01406 -0.01406 2.61906 + R17 2.05927 0.00040 0.00000 -0.00109 -0.00109 2.05817 + R18 2.05747 0.00002 0.00000 -0.00112 -0.00112 2.05635 + R19 2.89362 -0.00122 0.00000 -0.00301 -0.00306 2.89055 + R20 2.05518 -0.00008 0.00000 0.00069 0.00069 2.05587 + R21 2.05953 0.00010 0.00000 -0.00029 -0.00029 2.05924 + R22 2.88815 -0.00068 0.00000 -0.00204 -0.00188 2.88628 + R23 2.05315 0.00000 0.00000 0.00047 0.00047 2.05362 + R24 2.06295 0.00049 0.00000 0.00168 0.00168 2.06463 + R25 2.63659 -0.00051 0.00000 0.00305 0.00307 2.63966 + R26 2.64261 -0.00039 0.00000 0.00265 0.00266 2.64527 + R27 2.62240 -0.00009 0.00000 -0.00108 -0.00109 2.62131 + R28 2.04207 0.00021 0.00000 0.00086 0.00086 2.04292 + R29 2.62478 -0.00009 0.00000 0.00074 0.00072 2.62550 + R30 2.04493 -0.00003 0.00000 0.00011 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4.836567 4.209130 + 16 C 2.399957 3.779670 4.563819 4.349840 4.124625 + 17 H 3.358953 4.589274 5.378946 5.031159 4.685072 + 18 H 2.805317 4.305754 4.914359 5.068102 4.974267 + 19 C 1.527682 2.556940 3.210485 3.285544 3.458060 + 20 H 2.171236 2.991967 3.243913 3.933749 4.360335 + 21 C 4.271455 4.379635 5.575821 3.571885 2.277534 + 22 C 5.353132 5.633095 6.848941 4.854635 3.525376 + 23 C 6.344304 6.707240 7.910473 5.970423 4.677166 + 24 C 6.457078 6.779889 7.921779 6.094724 4.924783 + 25 C 5.601054 5.785143 6.855376 5.133420 4.125474 + 26 C 4.438070 4.486678 5.587622 3.770427 2.746153 + 27 H 5.644467 5.932771 7.140860 5.153762 3.840100 + 28 H 7.243938 7.672708 8.887717 6.941187 5.625359 + 29 H 7.417127 7.783120 8.903110 7.128396 5.987420 + 30 H 6.056385 6.193269 7.158706 5.622894 4.794211 + 31 H 3.997560 3.824415 4.815099 3.156723 2.461166 + 32 H 2.165995 2.654457 3.405324 3.028537 3.086630 + 33 C 4.920236 5.251662 6.169635 4.922117 4.258512 + 34 H 5.382464 5.898003 6.737336 5.752435 5.179000 + 35 H 4.936032 4.981550 5.772835 4.614388 4.169312 + 36 H 5.727954 5.993794 6.979876 5.481341 4.632914 + 37 H 2.578634 2.824420 3.564271 2.999024 3.026658 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.088672 0.000000 + 8 C 2.742493 1.314937 0.000000 + 9 C 4.111648 2.365537 1.394133 0.000000 + 10 H 4.580252 2.633328 2.127920 1.084583 0.000000 + 11 O 4.690748 2.936181 2.397338 1.879135 2.325089 + 12 N 4.424904 2.726668 2.777166 2.716044 2.925580 + 13 C 3.043007 1.475938 2.476163 2.967928 2.646792 + 14 H 3.908314 2.125921 2.978374 3.120633 2.610943 + 15 H 3.576514 2.097241 2.654438 2.859994 2.343832 + 16 C 2.844330 2.356281 3.600222 4.395444 4.168503 + 17 H 3.884882 3.279720 4.516267 5.135993 4.736837 + 18 H 2.830484 2.845684 3.930775 4.793398 4.599369 + 19 C 2.170869 2.342251 3.610303 4.675861 4.753578 + 20 H 2.403018 3.275786 4.475209 5.640624 5.765500 + 21 C 5.283483 3.455705 3.767767 3.492155 3.258804 + 22 C 6.284997 4.278557 4.377960 3.669474 3.144936 + 23 C 7.300713 5.335762 5.608243 4.924767 4.236628 + 24 C 7.469724 5.697054 6.237752 5.817337 5.175501 + 25 C 6.656978 5.115074 5.829122 5.708427 5.248375 + 26 C 5.516692 3.995708 4.659161 4.675191 4.420777 + 27 H 6.475253 4.420521 4.204074 3.209275 2.710308 + 28 H 8.150903 6.128660 6.282223 5.422249 4.641708 + 29 H 8.417008 6.680652 7.260297 6.815037 6.104068 + 30 H 7.103360 5.785083 6.630919 6.651196 6.216189 + 31 H 5.084402 3.920469 4.702646 5.008840 4.937951 + 32 H 3.049541 2.810517 4.039672 4.948208 4.980416 + 33 C 5.172564 3.723793 2.510568 1.487462 2.197945 + 34 H 5.449704 4.190177 2.990045 2.138184 2.640296 + 35 H 5.135415 3.980481 2.700373 2.134159 3.077215 + 36 H 6.103319 4.463882 3.373942 2.120151 2.470008 + 37 H 2.648341 2.044450 1.084779 2.146490 3.087021 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.272114 0.000000 + 13 C 3.618956 3.246667 0.000000 + 14 H 3.320031 2.764028 1.089139 0.000000 + 15 H 3.984029 3.912689 1.088172 1.766349 0.000000 + 16 C 4.918538 4.314953 1.529615 2.173965 2.209931 + 17 H 5.503695 4.769210 2.176276 2.383518 2.771140 + 18 H 5.630120 5.190301 2.169025 3.038040 2.414100 + 19 C 4.806849 4.040820 2.393530 2.884413 3.330806 + 20 H 5.820440 5.057806 3.362705 3.922508 4.190070 + 21 C 2.287163 1.385946 3.379543 2.505133 4.020869 + 22 C 2.740242 2.435332 3.957115 3.012704 4.280759 + 23 C 4.124693 3.686598 4.711855 3.660073 4.995900 + 24 C 4.930634 4.166074 4.967784 3.880638 5.438299 + 25 C 4.691571 3.652867 4.532407 3.513298 5.246496 + 26 C 3.543087 2.383955 3.735172 2.824857 4.568343 + 27 H 2.451600 2.679071 4.257562 3.483860 4.379300 + 28 H 4.789539 4.566868 5.444327 4.440772 5.548686 + 29 H 5.992206 5.247544 5.834001 4.761376 6.244384 + 30 H 5.641137 4.516972 5.168495 4.226937 5.949006 + 31 H 3.856863 2.588394 3.886432 3.194110 4.865881 + 32 H 4.676123 3.683187 2.790226 2.870058 3.849027 + 33 C 2.564881 3.738459 4.431480 4.584741 4.191257 + 34 H 3.597904 4.705495 4.792381 5.100582 4.331581 + 35 H 2.700779 3.869033 4.971027 5.171516 4.895675 + 36 H 2.666934 3.896133 4.988297 4.924391 4.741544 + 37 H 2.858043 3.308533 3.416575 3.969220 3.643757 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087919 0.000000 + 18 H 1.089704 1.767305 0.000000 + 19 C 1.527351 2.183470 2.171763 0.000000 + 20 H 2.196618 2.697801 2.452593 1.086729 0.000000 + 21 C 4.388489 4.530326 5.368773 4.381145 5.422658 + 22 C 5.149720 5.197694 6.046033 5.467084 6.535740 + 23 C 5.712431 5.497481 6.626643 6.172966 7.194618 + 24 C 5.632807 5.213711 6.618313 5.993102 6.916919 + 25 C 4.960989 4.566245 6.019957 5.034586 5.889247 + 26 C 4.288569 4.185131 5.363888 4.123434 5.047018 + 27 H 5.626853 5.816854 6.414258 5.996388 7.082137 + 28 H 6.512352 6.277144 7.352304 7.109530 8.138093 + 29 H 6.386512 5.829535 7.337809 6.828388 7.695888 + 30 H 5.307257 4.770619 6.359368 5.277621 5.987380 + 31 H 4.159264 4.131209 5.233579 3.627981 4.433928 + 32 H 2.167569 2.425899 3.060192 1.092557 1.761691 + 33 C 5.835114 6.606511 6.136527 6.057400 6.971973 + 34 H 6.142581 6.943640 6.264607 6.516577 7.369149 + 35 H 6.264286 7.109842 6.576439 6.233240 7.083441 + 36 H 6.470849 7.127165 6.867566 6.752073 7.729226 + 37 H 4.307464 5.297401 4.545042 4.017183 4.726688 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.396846 0.000000 + 23 C 2.402306 1.387140 0.000000 + 24 C 2.780897 2.413520 1.389355 0.000000 + 25 C 2.406330 2.788047 2.405466 1.392914 0.000000 + 26 C 1.399817 2.424265 2.779346 2.407805 1.382350 + 27 H 2.147993 1.081068 2.153933 3.397469 3.868607 + 28 H 3.381982 2.137193 1.082187 2.144703 3.386784 + 29 H 3.862431 3.392017 2.147259 1.081538 2.150186 + 30 H 3.386073 3.869980 3.387374 2.149916 1.082002 + 31 H 2.147892 3.399123 3.861940 3.395431 2.150902 + 32 H 3.843521 5.034296 5.644987 5.300918 4.199569 + 33 C 4.588795 4.559738 5.831395 6.892404 6.910072 + 34 H 5.492221 5.385961 6.575441 7.657025 7.731649 + 35 H 4.945506 5.124806 6.468747 7.460651 7.335844 + 36 H 4.538195 4.230092 5.434925 6.622331 6.819909 + 37 H 4.505615 5.221730 6.511381 7.122292 6.617219 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.400586 0.000000 + 28 H 3.861518 2.475526 0.000000 + 29 H 3.386845 4.290562 2.472235 0.000000 + 30 H 2.134686 4.950382 4.282490 2.478618 0.000000 + 31 H 1.083215 4.285013 4.944011 4.289663 2.473937 + 32 H 3.313375 5.708353 6.648958 6.122381 4.346299 + 33 C 5.886413 3.814564 6.161726 7.872101 7.901217 + 34 H 6.758819 4.620964 6.819832 8.595565 8.715625 + 35 H 6.192611 4.441623 6.885712 8.483657 8.288973 + 36 H 5.916723 3.314310 5.622524 7.554726 7.862475 + 37 H 5.354854 5.006708 7.208352 8.170074 7.377810 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.679450 0.000000 + 33 C 6.243592 6.347005 0.000000 + 34 H 7.124637 6.950368 1.092425 0.000000 + 35 H 6.403425 6.503860 1.089297 1.774982 0.000000 + 36 H 6.416760 6.914060 1.089414 1.761014 1.768760 + 37 H 5.242517 4.482798 2.737728 3.177792 2.502726 + 36 37 + 36 H 0.000000 + 37 H 3.707435 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.318100 -0.801081 0.385405 + 2 6 0 2.531661 -0.844954 -1.147069 + 3 8 0 3.629650 -1.243856 -1.515348 + 4 8 0 1.584977 -0.455615 -1.905870 + 5 1 0 0.396115 -0.022366 -1.481034 + 6 1 0 3.289477 -0.589081 0.834114 + 7 7 0 1.357827 0.205269 0.851063 + 8 6 0 1.509445 1.479939 0.565951 + 9 6 0 0.454067 2.384279 0.675278 + 10 1 0 -0.345778 2.145655 1.367830 + 11 8 0 -0.331461 1.812661 -0.933245 + 12 7 0 -0.525740 0.564953 -1.087371 + 13 6 0 0.443654 -0.328276 1.879659 + 14 1 0 -0.562420 -0.453787 1.481807 + 15 1 0 0.400445 0.374486 2.709343 + 16 6 0 1.067531 -1.678570 2.236319 + 17 1 0 0.312009 -2.391223 2.560172 + 18 1 0 1.800540 -1.565054 3.034609 + 19 6 0 1.738135 -2.104488 0.931832 + 20 1 0 2.514946 -2.851341 1.072391 + 21 6 0 -1.735190 0.024851 -0.679492 + 22 6 0 -2.758282 0.812456 -0.146445 + 23 6 0 -3.943699 0.209405 0.247601 + 24 6 0 -4.123049 -1.161489 0.110520 + 25 6 0 -3.104378 -1.938879 -0.435539 + 26 6 0 -1.914509 -1.355384 -0.828777 + 27 1 0 -2.626174 1.882918 -0.073187 + 28 1 0 -4.737124 0.818357 0.660861 + 29 1 0 -5.053489 -1.621191 0.414955 + 30 1 0 -3.243238 -3.004553 -0.561183 + 31 1 0 -1.128682 -1.944402 -1.285819 + 32 1 0 1.000827 -2.514093 0.237367 + 33 6 0 0.633426 3.821494 0.336478 + 34 1 0 1.060617 4.372106 1.177744 + 35 1 0 1.284855 3.938242 -0.528726 + 36 1 0 -0.332733 4.268866 0.105789 + 37 1 0 2.378386 1.743565 -0.027504 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.5131729 0.3128128 0.2601496 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1527.5608779386 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1527.5582187799 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1527.5505697514 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45765 LenP2D= 93385. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.44D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999917 -0.004320 -0.012152 0.000333 Ang= -1.48 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20561772. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 765. + Iteration 1 A*A^-1 deviation from orthogonality is 4.93D-15 for 1421 957. + Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2611. + Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2614 2558. + Error on total polarization charges = 0.04339 + SCF Done: E(RM062X) = -879.403300436 A.U. after 13 cycles + NFock= 13 Conv=0.62D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.80 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45765 LenP2D= 93385. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001856873 -0.003792770 -0.001442588 + 2 6 0.001528492 0.008556942 -0.002475907 + 3 8 -0.001124955 -0.003642397 0.001478131 + 4 8 0.004724090 -0.005978416 0.000664244 + 5 1 -0.007553194 0.005836946 0.005968874 + 6 1 -0.000165018 -0.000592795 0.000427817 + 7 7 0.001063298 0.007710546 -0.001018457 + 8 6 -0.000971673 -0.010634868 -0.005171209 + 9 6 -0.010599392 0.002004530 -0.000628353 + 10 1 -0.000093532 -0.001010950 -0.000481434 + 11 8 0.006837238 0.012402915 0.003787424 + 12 7 0.002819784 -0.009020058 -0.005226923 + 13 6 0.000156554 -0.001347273 0.001378587 + 14 1 -0.000612255 -0.000096510 -0.001583983 + 15 1 0.000183114 -0.000482840 0.000667027 + 16 6 -0.003211039 -0.000086803 -0.001303098 + 17 1 -0.000015402 0.000706746 0.000736215 + 18 1 0.000785961 0.000579314 -0.000972793 + 19 6 0.002703733 -0.002450226 0.001377857 + 20 1 0.000235009 -0.000071414 -0.000117779 + 21 6 -0.000239553 -0.001646646 0.001607170 + 22 6 0.000908919 -0.000225376 0.000716940 + 23 6 0.000134684 -0.000583379 0.000518561 + 24 6 -0.000089983 -0.000006929 0.000253877 + 25 6 -0.000619317 0.000261060 -0.000080997 + 26 6 -0.000502558 0.000418706 -0.000656806 + 27 1 0.000433823 -0.000131899 0.000564309 + 28 1 -0.000166148 0.000034295 -0.000213500 + 29 1 0.000068458 -0.000016348 0.000088940 + 30 1 -0.000049224 -0.000042638 0.000071509 + 31 1 0.000692650 -0.000018532 0.001120594 + 32 1 -0.000498784 0.001894269 -0.000231723 + 33 6 0.000218867 0.002186874 0.001262148 + 34 1 -0.000045362 -0.000133993 -0.000594733 + 35 1 0.000807935 -0.000032682 0.000256643 + 36 1 -0.000039387 -0.000157489 -0.000395193 + 37 1 0.000437293 -0.000389911 -0.000351391 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012402915 RMS 0.003026725 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.048894394 RMS 0.006411509 + Search for a saddle point. + Step number 33 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 29 32 33 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.21102 0.00112 0.00219 0.00517 0.00761 + Eigenvalues --- 0.01061 0.01602 0.01691 0.01794 0.01819 + Eigenvalues --- 0.01901 0.02044 0.02225 0.02268 0.02292 + Eigenvalues --- 0.02398 0.02418 0.02573 0.02734 0.02885 + Eigenvalues --- 0.02914 0.03377 0.03669 0.03895 0.04015 + Eigenvalues --- 0.04248 0.04353 0.04687 0.05000 0.05149 + Eigenvalues --- 0.05510 0.05562 0.05669 0.05911 0.06168 + Eigenvalues --- 0.06691 0.06855 0.07177 0.07490 0.08813 + Eigenvalues --- 0.09428 0.09594 0.10464 0.10629 0.10912 + Eigenvalues --- 0.11305 0.11929 0.12061 0.12331 0.12897 + Eigenvalues --- 0.13725 0.14416 0.14743 0.15586 0.16151 + Eigenvalues --- 0.17567 0.18130 0.18913 0.19036 0.19397 + Eigenvalues --- 0.20237 0.21173 0.21779 0.21999 0.22749 + Eigenvalues --- 0.24305 0.24482 0.27284 0.27627 0.27787 + Eigenvalues --- 0.29042 0.30186 0.30592 0.31857 0.32712 + Eigenvalues --- 0.32842 0.32862 0.33162 0.33202 0.33491 + Eigenvalues --- 0.33660 0.33829 0.34132 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35713 0.35725 + Eigenvalues --- 0.35757 0.36620 0.38032 0.41079 0.42683 + Eigenvalues --- 0.45101 0.45744 0.47190 0.50674 0.52082 + Eigenvalues --- 0.54364 0.63213 0.79076 1.27319 2.80864 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 D26 R9 + 1 0.39916 0.36854 0.25938 -0.23094 -0.22998 + D24 R8 D39 A2 A14 + 1 -0.22886 -0.21402 -0.18646 -0.16116 -0.13645 + RFO step: Lambda0=8.755785743D-03 Lambda=-8.69694970D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.08412189 RMS(Int)= 0.00190190 + Iteration 2 RMS(Cart)= 0.00382159 RMS(Int)= 0.00041042 + Iteration 3 RMS(Cart)= 0.00000742 RMS(Int)= 0.00041040 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041040 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.92512 -0.00791 0.00000 -0.01260 -0.01260 2.91252 + R2 2.06132 -0.00017 0.00000 0.00060 0.00060 2.06192 + R3 2.77198 0.00326 0.00000 0.00217 0.00224 2.77422 + R4 2.88690 -0.00012 0.00000 0.00491 0.00484 2.89174 + R5 2.31469 -0.00042 0.00000 -0.00185 -0.00185 2.31284 + R6 2.40788 -0.01066 0.00000 0.00377 0.00377 2.41165 + R7 2.52233 0.00272 0.00000 -0.04165 -0.04165 2.48068 + R8 2.19544 -0.00665 0.00000 0.02310 0.02310 2.21854 + R9 2.48487 -0.00638 0.00000 0.01932 0.01932 2.50420 + R10 2.78912 0.00117 0.00000 -0.00255 -0.00250 2.78662 + R11 2.63453 0.00941 0.00000 -0.02507 -0.02507 2.60946 + R12 2.04993 0.00045 0.00000 0.00100 0.00100 2.05093 + R13 2.04957 -0.00006 0.00000 -0.00108 -0.00108 2.04849 + R14 2.81090 0.00164 0.00000 0.00200 0.00200 2.81290 + R15 2.40395 0.01314 0.00000 -0.03503 -0.03503 2.36892 + R16 2.61906 0.00186 0.00000 0.01774 0.01774 2.63680 + R17 2.05817 0.00105 0.00000 0.00238 0.00238 2.06055 + R18 2.05635 0.00013 0.00000 0.00128 0.00128 2.05763 + R19 2.89055 -0.00067 0.00000 -0.00357 -0.00365 2.88691 + R20 2.05587 -0.00017 0.00000 -0.00013 -0.00013 2.05574 + R21 2.05924 0.00002 0.00000 0.00068 0.00068 2.05992 + R22 2.88628 -0.00064 0.00000 -0.00205 -0.00203 2.88424 + R23 2.05362 0.00021 0.00000 -0.00017 -0.00017 2.05345 + R24 2.06463 -0.00041 0.00000 -0.00055 -0.00055 2.06408 + R25 2.63966 -0.00044 0.00000 -0.00421 -0.00420 2.63546 + R26 2.64527 -0.00019 0.00000 -0.00507 -0.00505 2.64022 + R27 2.62131 0.00044 0.00000 -0.00039 -0.00040 2.62092 + R28 2.04292 -0.00012 0.00000 -0.00028 -0.00028 2.04264 + R29 2.62550 -0.00037 0.00000 0.00045 0.00043 2.62593 + R30 2.04504 0.00006 0.00000 -0.00041 -0.00041 2.04463 + R31 2.63223 -0.00029 0.00000 -0.00063 -0.00065 2.63158 + R32 2.04381 -0.00002 0.00000 0.00013 0.00013 2.04394 + R33 2.61226 0.00054 0.00000 0.00119 0.00120 2.61346 + R34 2.04469 0.00005 0.00000 -0.00042 -0.00042 2.04427 + R35 2.04698 0.00004 0.00000 -0.00005 -0.00005 2.04692 + R36 2.06438 -0.00051 0.00000 -0.00011 -0.00011 2.06428 + R37 2.05847 0.00021 0.00000 0.00070 0.00070 2.05917 + R38 2.05869 0.00006 0.00000 0.00220 0.00220 2.06089 + A1 1.86492 0.00275 0.00000 0.00524 0.00492 1.86984 + A2 2.00871 -0.01268 0.00000 0.01472 0.01453 2.02324 + A3 1.96309 0.00594 0.00000 -0.02263 -0.02253 1.94057 + A4 1.89552 0.00763 0.00000 0.01110 0.01104 1.90656 + A5 1.93559 -0.00344 0.00000 -0.00885 -0.00904 1.92655 + A6 1.79596 -0.00027 0.00000 0.00044 0.00062 1.79658 + A7 2.01592 0.01776 0.00000 0.00268 0.00243 2.01835 + A8 2.06964 -0.03773 0.00000 0.00143 0.00118 2.07083 + A9 2.19747 0.01996 0.00000 -0.00345 -0.00370 2.19378 + A10 2.17900 -0.04889 0.00000 -0.01674 -0.01673 2.16226 + A11 2.11850 0.00751 0.00000 0.00753 0.00661 2.12511 + A12 1.95919 -0.00309 0.00000 -0.00344 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0.00242 2.08576 + A49 2.09239 -0.00008 0.00000 0.00070 0.00070 2.09308 + A50 2.08859 -0.00032 0.00000 0.00491 0.00490 2.09349 + A51 2.09749 0.00019 0.00000 -0.00236 -0.00235 2.09514 + A52 2.09703 0.00013 0.00000 -0.00250 -0.00250 2.09453 + A53 2.10068 0.00017 0.00000 -0.00253 -0.00252 2.09816 + A54 2.09595 -0.00015 0.00000 0.00029 0.00028 2.09623 + A55 2.08652 -0.00002 0.00000 0.00228 0.00227 2.08879 + A56 2.08993 0.00012 0.00000 -0.00475 -0.00475 2.08517 + A57 2.08085 -0.00017 0.00000 0.00192 0.00185 2.08270 + A58 2.11174 0.00006 0.00000 0.00348 0.00340 2.11514 + A59 1.93772 0.00037 0.00000 0.00457 0.00457 1.94229 + A60 1.93540 -0.00041 0.00000 0.00153 0.00153 1.93693 + A61 1.91567 0.00008 0.00000 0.00484 0.00483 1.92050 + A62 1.90053 -0.00039 0.00000 -0.00597 -0.00597 1.89456 + A63 1.87853 0.00013 0.00000 -0.00365 -0.00366 1.87487 + A64 1.89459 0.00024 0.00000 -0.00169 -0.00169 1.89289 + A65 3.06946 -0.02644 0.00000 0.02870 0.02837 3.09784 + A66 2.94770 -0.01212 0.00000 0.04530 0.04532 2.99302 + D1 0.55066 0.00767 0.00000 0.05220 0.05216 0.60282 + D2 -2.57370 0.00837 0.00000 0.01324 0.01315 -2.56056 + D3 2.65656 0.01138 0.00000 0.07937 0.07945 2.73601 + D4 -0.46781 0.01208 0.00000 0.04041 0.04044 -0.42737 + D5 -1.57725 0.00645 0.00000 0.07359 0.07364 -1.50361 + D6 1.58157 0.00715 0.00000 0.03462 0.03463 1.61620 + D7 -0.99049 0.00435 0.00000 -0.06201 -0.06238 -1.05286 + D8 2.37647 0.00193 0.00000 0.00055 0.00062 2.37710 + D9 1.09859 0.00517 0.00000 -0.03754 -0.03782 1.06077 + D10 -1.81764 0.00275 0.00000 0.02502 0.02518 -1.79246 + D11 -3.13211 0.00442 0.00000 -0.04260 -0.04303 3.10805 + D12 0.23485 0.00200 0.00000 0.01996 0.01997 0.25482 + D13 -2.73333 0.00909 0.00000 -0.01117 -0.01124 -2.74458 + D14 1.42150 0.00664 0.00000 -0.01932 -0.01929 1.40221 + D15 -0.66755 0.00657 0.00000 -0.02248 -0.02246 -0.69001 + D16 1.46256 0.00397 0.00000 0.00354 0.00337 1.46592 + D17 -0.66579 0.00151 0.00000 -0.00461 -0.00469 -0.67047 + D18 -2.75484 0.00144 0.00000 -0.00777 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-0.785338 + 36 1 0 -0.489178 4.319983 -0.239506 + 37 1 0 2.264401 1.911029 -0.332175 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.541238 0.000000 + 3 O 2.346491 1.223904 0.000000 + 4 O 2.426966 1.276192 2.224693 0.000000 + 5 H 2.759660 2.284756 3.428146 1.312720 0.000000 + 6 H 1.091123 2.134672 2.476400 3.227569 3.710961 + 7 N 1.468053 2.551251 3.605076 2.849138 2.500962 + 8 C 2.441151 3.115507 4.110936 3.194881 2.766410 + 9 C 3.720611 4.338621 5.402507 4.129065 3.335299 + 10 H 4.103358 4.909446 6.037150 4.689704 3.727230 + 11 O 3.956176 3.936812 5.077761 3.151525 2.053912 + 12 N 3.460787 3.356239 4.542918 2.479306 1.174001 + 13 C 2.440032 3.713208 4.736002 3.970522 3.391170 + 14 H 3.111166 4.095628 5.215657 4.044845 3.196321 + 15 H 3.224434 4.572410 5.555537 4.855477 4.226110 + 16 C 2.399807 3.764234 4.522222 4.350210 4.135986 + 17 H 3.362124 4.575335 5.327983 5.036008 4.716126 + 18 H 2.799157 4.284856 4.872071 5.062523 4.971300 + 19 C 1.530245 2.534122 3.150688 3.279992 3.463677 + 20 H 2.174655 2.959756 3.160212 3.918480 4.357686 + 21 C 4.184181 4.315855 5.505292 3.533300 2.279413 + 22 C 5.231423 5.560445 6.774421 4.823091 3.526083 + 23 C 6.182202 6.601278 7.791963 5.917868 4.671664 + 24 C 6.275886 6.642998 7.757445 6.013034 4.908231 + 25 C 5.441124 5.646858 6.681931 5.039929 4.107447 + 26 C 4.320612 4.374800 5.450488 3.684823 2.728718 + 27 H 5.536930 5.882925 7.099929 5.144223 3.844396 + 28 H 7.074397 7.569409 8.774503 6.896768 5.622957 + 29 H 7.218348 7.632809 8.718678 7.040498 5.969545 + 30 H 5.893041 6.041367 6.957702 5.517538 4.774580 + 31 H 3.903575 3.708059 4.664809 3.051862 2.436271 + 32 H 2.159826 2.622544 3.329913 3.012147 3.098999 + 33 C 4.941060 5.347596 6.300934 5.053972 4.347226 + 34 H 5.464994 6.055030 6.941859 5.929891 5.292929 + 35 H 4.931178 5.076082 5.905045 4.767218 4.276578 + 36 H 5.719478 6.034488 7.052430 5.545629 4.667382 + 37 H 2.589501 2.881836 3.670271 3.048052 2.992974 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.097925 0.000000 + 8 C 2.751997 1.325163 0.000000 + 9 C 4.100188 2.375486 1.380868 0.000000 + 10 H 4.576252 2.640382 2.123923 1.084012 0.000000 + 11 O 4.695428 2.941978 2.413799 2.033949 2.436101 + 12 N 4.398276 2.692881 2.756293 2.815870 2.994958 + 13 C 3.035916 1.474616 2.472260 2.960621 2.641563 + 14 H 3.912355 2.123848 2.982190 3.147041 2.619919 + 15 H 3.558408 2.099887 2.639645 2.813731 2.318942 + 16 C 2.839903 2.360353 3.601697 4.385343 4.159049 + 17 H 3.882041 3.282333 4.518826 5.134331 4.729864 + 18 H 2.817967 2.850987 3.921817 4.749827 4.570480 + 19 C 2.166862 2.345773 3.625401 4.700006 4.767387 + 20 H 2.399892 3.282272 4.489404 5.655609 5.774265 + 21 C 5.195280 3.350155 3.698428 3.540986 3.273007 + 22 C 6.157608 4.131533 4.265647 3.660190 3.086591 + 23 C 7.129329 5.153759 5.471421 4.884506 4.142212 + 24 C 7.279801 5.506478 6.100899 5.784843 5.096424 + 25 C 6.492819 4.953791 5.721411 5.711264 5.214361 + 26 C 5.399585 3.874107 4.582553 4.712514 4.428088 + 27 H 6.359581 4.285555 4.090452 3.184169 2.630916 + 28 H 7.968118 5.939569 6.135392 5.360039 4.520069 + 29 H 8.205206 6.476875 7.112049 6.767538 6.008140 + 30 H 6.933387 5.628809 6.527873 6.655962 6.186191 + 31 H 4.990260 3.830784 4.649612 5.063475 4.967630 + 32 H 3.041839 2.797064 4.049015 4.990557 5.000360 + 33 C 5.166659 3.738909 2.509891 1.488522 2.208972 + 34 H 5.518771 4.264618 3.065168 2.142308 2.642699 + 35 H 5.084539 3.969840 2.665769 2.136456 3.088509 + 36 H 6.077066 4.454723 3.342917 2.125424 2.501596 + 37 H 2.657718 2.048708 1.085308 2.137600 3.085862 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.253577 0.000000 + 13 C 3.658654 3.264464 0.000000 + 14 H 3.374100 2.813196 1.090397 0.000000 + 15 H 4.033824 3.935546 1.088850 1.767341 0.000000 + 16 C 4.951850 4.331950 1.527686 2.175195 2.201420 + 17 H 5.546331 4.805135 2.176524 2.385525 2.765335 + 18 H 5.656507 5.196224 2.163866 3.035014 2.396810 + 19 C 4.834527 4.053312 2.394689 2.899536 3.324525 + 20 H 5.843258 5.065824 3.364821 3.937479 4.182314 + 21 C 2.284463 1.395334 3.305567 2.450269 3.965909 + 22 C 2.740854 2.437696 3.809299 2.865158 4.144773 + 23 C 4.124619 3.689244 4.506668 3.449477 4.799115 + 24 C 4.923169 4.165700 4.758749 3.673187 5.246034 + 25 C 4.683012 3.656291 4.377062 3.372897 5.115586 + 26 C 3.531418 2.387025 3.648129 2.764696 4.504546 + 27 H 2.454312 2.676152 4.120031 3.352131 4.243470 + 28 H 4.794518 4.570289 5.220549 4.214740 5.322366 + 29 H 5.985451 5.247233 5.603166 4.537479 6.024857 + 30 H 5.631987 4.521704 5.021348 4.103808 5.823872 + 31 H 3.839000 2.588538 3.849169 3.196362 4.843558 + 32 H 4.695595 3.697487 2.785261 2.881523 3.841868 + 33 C 2.691632 3.817604 4.431015 4.610700 4.160519 + 34 H 3.732089 4.794678 4.818299 5.131689 4.320946 + 35 H 2.846744 3.972734 4.952629 5.201102 4.836913 + 36 H 2.720824 3.925765 4.993664 4.950182 4.741172 + 37 H 2.847352 3.265329 3.410747 3.972863 3.627497 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087849 0.000000 + 18 H 1.090063 1.767626 0.000000 + 19 C 1.526276 2.187627 2.164613 0.000000 + 20 H 2.200223 2.705693 2.450247 1.086641 0.000000 + 21 C 4.313780 4.474349 5.290326 4.310347 5.353730 + 22 C 5.004291 5.061556 5.894588 5.347977 6.418678 + 23 C 5.495757 5.276850 6.403260 5.997001 7.018531 + 24 C 5.396184 4.967719 6.379172 5.790288 6.711987 + 25 C 4.777080 4.385887 5.838395 4.860548 5.714383 + 26 C 4.189631 4.109150 5.264911 4.016640 4.942622 + 27 H 5.494332 5.692757 6.270770 5.893223 6.979505 + 28 H 6.272496 6.026693 7.099294 6.920394 7.945750 + 29 H 6.115694 5.538772 7.059479 6.598706 7.458669 + 30 H 5.121307 4.585662 6.174083 5.094616 5.797694 + 31 H 4.114346 4.118994 5.183535 3.560310 4.365456 + 32 H 2.163190 2.431672 3.053977 1.092264 1.766237 + 33 C 5.829512 6.607522 6.098738 6.082608 6.988139 + 34 H 6.166293 6.958660 6.261755 6.582640 7.431187 + 35 H 6.236708 7.098493 6.501613 6.241867 7.076627 + 36 H 6.471011 7.138788 6.847095 6.761249 7.730944 + 37 H 4.307703 5.299506 4.534968 4.029315 4.738630 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.394625 0.000000 + 23 C 2.397461 1.386929 0.000000 + 24 C 2.771233 2.411395 1.389580 0.000000 + 25 C 2.401240 2.790169 2.408784 1.392572 0.000000 + 26 C 1.397147 2.426559 2.782308 2.406317 1.382984 + 27 H 2.145858 1.080918 2.156104 3.397536 3.870789 + 28 H 3.378520 2.138306 1.081971 2.145149 3.389148 + 29 H 3.852837 3.389643 2.146092 1.081605 2.148417 + 30 H 3.382378 3.871923 3.389692 2.149593 1.081781 + 31 H 2.146607 3.400552 3.865214 3.395775 2.153475 + 32 H 3.775657 4.925609 5.484006 5.109728 4.026812 + 33 C 4.647121 4.586437 5.836468 6.899090 6.937705 + 34 H 5.536104 5.371699 6.523634 7.614285 7.729909 + 35 H 5.041851 5.205178 6.534182 7.521677 7.406589 + 36 H 4.583040 4.275315 5.478074 6.661476 6.859786 + 37 H 4.433342 5.121602 6.390857 6.996037 6.510175 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.401015 0.000000 + 28 H 3.864267 2.481180 0.000000 + 29 H 3.385035 4.291111 2.470835 0.000000 + 30 H 2.136453 4.952479 4.283370 2.476113 0.000000 + 31 H 1.083186 4.283642 4.947151 4.290168 2.479612 + 32 H 3.204469 5.616945 6.479197 5.908932 4.163889 + 33 C 5.933325 3.834009 6.152883 7.868301 7.928544 + 34 H 6.794535 4.592609 6.738175 8.532803 8.716045 + 35 H 6.273378 4.521456 6.944982 8.538130 8.357205 + 36 H 5.954339 3.358804 5.667598 7.593279 7.900794 + 37 H 5.270389 4.908748 7.082369 8.034186 7.272335 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.610659 0.000000 + 33 C 6.296593 6.388442 0.000000 + 34 H 7.181748 7.022608 1.092367 0.000000 + 35 H 6.481680 6.545495 1.089667 1.771441 0.000000 + 36 H 6.445781 6.931123 1.090576 1.759543 1.768926 + 37 H 5.171868 4.489273 2.736830 3.277302 2.451726 + 36 37 + 36 H 0.000000 + 37 H 3.659760 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.251380 -0.783667 0.433627 + 2 6 0 2.517641 -0.917090 -1.078563 + 3 8 0 3.596452 -1.407063 -1.385213 + 4 8 0 1.611394 -0.541595 -1.894888 + 5 1 0 0.458737 -0.033316 -1.525742 + 6 1 0 3.207775 -0.562828 0.910164 + 7 7 0 1.269340 0.234981 0.824949 + 8 6 0 1.444431 1.517701 0.542053 + 9 6 0 0.444930 2.458786 0.690889 + 10 1 0 -0.405302 2.215925 1.317951 + 11 8 0 -0.314487 1.817414 -1.083618 + 12 7 0 -0.484206 0.579895 -1.189428 + 13 6 0 0.338670 -0.261018 1.855644 + 14 1 0 -0.663786 -0.388071 1.445883 + 15 1 0 0.288567 0.462596 2.667719 + 16 6 0 0.941823 -1.601831 2.270673 + 17 1 0 0.175145 -2.299593 2.600443 + 18 1 0 1.655122 -1.462173 3.083039 + 19 6 0 1.655536 -2.071687 1.006012 + 20 1 0 2.426660 -2.814585 1.191104 + 21 6 0 -1.682217 0.019208 -0.745176 + 22 6 0 -2.696164 0.798291 -0.188473 + 23 6 0 -3.853030 0.178409 0.259833 + 24 6 0 -4.004411 -1.198644 0.151473 + 25 6 0 -2.991100 -1.966884 -0.416211 + 26 6 0 -1.828811 -1.365213 -0.863111 + 27 1 0 -2.575063 1.870777 -0.129366 + 28 1 0 -4.644078 0.775929 0.693277 + 29 1 0 -4.911685 -1.672804 0.500612 + 30 1 0 -3.110821 -3.037766 -0.511763 + 31 1 0 -1.036712 -1.945603 -1.320297 + 32 1 0 0.936716 -2.492005 0.299136 + 33 6 0 0.650647 3.889917 0.336992 + 34 1 0 0.966725 4.471766 1.205792 + 35 1 0 1.404283 3.994446 -0.443059 + 36 1 0 -0.282599 4.323354 -0.024312 + 37 1 0 2.331544 1.762101 -0.033440 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.5003416 0.3247844 0.2661183 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1531.3598704282 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1531.3571718121 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1531.3496900437 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45874 LenP2D= 93728. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.34D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999876 0.013206 0.008485 0.000957 Ang= 1.80 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20451963. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 338. + Iteration 1 A*A^-1 deviation from orthogonality is 5.32D-15 for 1032 945. + Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 338. + Iteration 1 A^-1*A deviation from orthogonality is 1.74D-13 for 1738 1704. + Error on total polarization charges = 0.04353 + SCF Done: E(RM062X) = -879.403731468 A.U. after 13 cycles + NFock= 13 Conv=0.99D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.69 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45874 LenP2D= 93728. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000512490 -0.002524528 0.000330050 + 2 6 0.001331496 0.004096678 -0.001328057 + 3 8 -0.000716256 -0.001598979 0.000522020 + 4 8 0.001327699 -0.002750389 0.000123857 + 5 1 -0.001635403 0.002124280 0.002319137 + 6 1 -0.000245613 0.000423142 0.000083372 + 7 7 -0.000163139 0.002241030 -0.000018061 + 8 6 -0.001118891 -0.001638035 -0.001622679 + 9 6 -0.000249234 0.001016129 0.001119293 + 10 1 -0.000350737 -0.000656552 -0.000767497 + 11 8 0.001500896 0.000748422 0.001483054 + 12 7 -0.000803606 -0.000419017 -0.003468441 + 13 6 0.000245783 -0.000324501 0.000745677 + 14 1 -0.000110669 0.000000920 -0.000419972 + 15 1 -0.000124740 -0.000234033 0.000185255 + 16 6 -0.001278205 -0.000118529 -0.000484393 + 17 1 0.000057698 0.000286738 0.000442753 + 18 1 0.000411685 0.000347898 -0.000528934 + 19 6 0.001029487 -0.000793795 0.000435817 + 20 1 -0.000046143 -0.000107554 -0.000131600 + 21 6 -0.000075598 -0.000461693 0.000525943 + 22 6 0.000508913 -0.000204779 0.000331311 + 23 6 0.000104935 -0.000145315 0.000239492 + 24 6 0.000024767 0.000024011 0.000088337 + 25 6 -0.000117283 0.000065729 -0.000004502 + 26 6 -0.000307694 0.000298439 -0.000402856 + 27 1 0.000195635 -0.000026568 0.000257057 + 28 1 -0.000068825 0.000006550 -0.000108060 + 29 1 0.000031291 -0.000004747 0.000022653 + 30 1 -0.000012703 0.000001195 0.000022414 + 31 1 0.000364275 0.000015200 0.000495851 + 32 1 -0.000274565 0.000635346 -0.000214800 + 33 6 -0.000037373 -0.000072778 0.000009240 + 34 1 -0.000209320 0.000058672 -0.000017465 + 35 1 0.000386609 0.000064887 0.000260163 + 36 1 0.000011000 -0.000200597 -0.000286361 + 37 1 -0.000098659 -0.000172876 -0.000239067 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004096678 RMS 0.000920655 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.010343388 RMS 0.001294753 + Search for a saddle point. + Step number 34 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 29 32 33 34 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.20535 0.00048 0.00246 0.00508 0.00780 + Eigenvalues --- 0.01050 0.01452 0.01692 0.01745 0.01796 + Eigenvalues --- 0.01901 0.02048 0.02219 0.02250 0.02269 + Eigenvalues --- 0.02393 0.02418 0.02557 0.02728 0.02884 + Eigenvalues --- 0.02913 0.03377 0.03700 0.03896 0.04014 + Eigenvalues --- 0.04258 0.04350 0.04680 0.04975 0.05182 + Eigenvalues --- 0.05510 0.05557 0.05661 0.05911 0.06165 + Eigenvalues --- 0.06709 0.06823 0.07175 0.07486 0.08827 + Eigenvalues --- 0.09464 0.09612 0.10465 0.10677 0.10912 + Eigenvalues --- 0.11308 0.11933 0.12062 0.12333 0.12915 + Eigenvalues --- 0.13727 0.14446 0.14745 0.15545 0.16157 + Eigenvalues --- 0.17552 0.18130 0.18910 0.18940 0.19378 + Eigenvalues --- 0.20217 0.21169 0.21762 0.21989 0.22733 + Eigenvalues --- 0.24302 0.24429 0.27260 0.27613 0.27785 + Eigenvalues --- 0.29040 0.30177 0.30599 0.31853 0.32712 + Eigenvalues --- 0.32840 0.32863 0.33163 0.33203 0.33491 + Eigenvalues --- 0.33662 0.33829 0.34131 0.34283 0.34421 + Eigenvalues --- 0.35423 0.35526 0.35570 0.35713 0.35725 + Eigenvalues --- 0.35757 0.36621 0.38007 0.41079 0.42676 + Eigenvalues --- 0.45087 0.45726 0.47178 0.50675 0.52075 + Eigenvalues --- 0.54363 0.63141 0.79073 1.27224 2.80633 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 R8 + 1 -0.40226 -0.38631 -0.26293 0.23086 0.22460 + D24 D26 D39 A2 A14 + 1 0.21866 0.21741 0.18062 0.15885 0.13202 + RFO step: Lambda0=3.275942753D-04 Lambda=-2.06901575D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.12352970 RMS(Int)= 0.00382600 + Iteration 2 RMS(Cart)= 0.01065432 RMS(Int)= 0.00055721 + Iteration 3 RMS(Cart)= 0.00003555 RMS(Int)= 0.00055711 + Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00055711 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91252 -0.00116 0.00000 -0.00093 -0.00092 2.91159 + R2 2.06192 -0.00007 0.00000 0.00059 0.00059 2.06251 + R3 2.77422 0.00105 0.00000 0.01126 0.01127 2.78549 + R4 2.89174 -0.00019 0.00000 0.00070 0.00063 2.89238 + R5 2.31284 -0.00021 0.00000 0.00173 0.00173 2.31458 + R6 2.41165 -0.00210 0.00000 -0.00524 -0.00523 2.40642 + R7 2.48068 0.00155 0.00000 0.07506 0.07507 2.55575 + R8 2.21854 -0.00132 0.00000 -0.03022 -0.03022 2.18832 + R9 2.50420 -0.00120 0.00000 0.01133 0.01133 2.51553 + R10 2.78662 0.00038 0.00000 0.00015 0.00020 2.78682 + R11 2.60946 0.00055 0.00000 -0.02394 -0.02394 2.58552 + R12 2.05093 0.00003 0.00000 -0.00017 -0.00017 2.05077 + R13 2.04849 -0.00010 0.00000 -0.00184 -0.00184 2.04665 + R14 2.81290 -0.00013 0.00000 -0.00510 -0.00510 2.80780 + R15 2.36892 0.00089 0.00000 -0.03334 -0.03334 2.33558 + R16 2.63680 0.00029 0.00000 0.01373 0.01373 2.65053 + R17 2.06055 0.00022 0.00000 0.00262 0.00262 2.06317 + R18 2.05763 -0.00003 0.00000 0.00036 0.00036 2.05799 + R19 2.88691 -0.00017 0.00000 -0.00749 -0.00751 2.87940 + R20 2.05574 -0.00005 0.00000 -0.00034 -0.00034 2.05540 + R21 2.05992 0.00001 0.00000 0.00119 0.00119 2.06111 + R22 2.88424 0.00006 0.00000 -0.00299 -0.00298 2.88126 + R23 2.05345 0.00001 0.00000 -0.00079 -0.00079 2.05266 + R24 2.06408 0.00002 0.00000 0.00101 0.00101 2.06509 + R25 2.63546 -0.00031 0.00000 -0.00539 -0.00537 2.63009 + R26 2.64022 -0.00027 0.00000 -0.00516 -0.00513 2.63510 + R27 2.62092 0.00011 0.00000 0.00048 0.00047 2.62138 + R28 2.04264 -0.00002 0.00000 0.00009 0.00009 2.04273 + R29 2.62593 -0.00011 0.00000 -0.00019 -0.00022 2.62571 + R30 2.04463 0.00001 0.00000 -0.00038 -0.00038 2.04425 + R31 2.63158 -0.00011 0.00000 -0.00000 -0.00002 2.63155 + R32 2.04394 -0.00001 0.00000 0.00005 0.00005 2.04399 + R33 2.61346 0.00007 0.00000 0.00042 0.00043 2.61389 + R34 2.04427 0.00000 0.00000 -0.00038 -0.00038 2.04389 + R35 2.04692 0.00003 0.00000 0.00011 0.00011 2.04703 + R36 2.06428 -0.00004 0.00000 0.00102 0.00102 2.06529 + R37 2.05917 0.00003 0.00000 0.00013 0.00013 2.05930 + R38 2.06089 0.00001 0.00000 0.00191 0.00191 2.06280 + A1 1.86984 0.00072 0.00000 0.00946 0.00943 1.87927 + A2 2.02324 -0.00267 0.00000 0.00864 0.00856 2.03180 + A3 1.94057 0.00106 0.00000 -0.01615 -0.01604 1.92452 + A4 1.90656 0.00112 0.00000 -0.00239 -0.00241 1.90415 + A5 1.92655 -0.00042 0.00000 0.00128 0.00125 1.92780 + A6 1.79658 0.00018 0.00000 -0.00147 -0.00148 1.79510 + A7 2.01835 0.00354 0.00000 -0.01051 -0.01093 2.00742 + A8 2.07083 -0.00784 0.00000 0.00280 0.00239 2.07322 + A9 2.19378 0.00428 0.00000 0.00662 0.00618 2.19996 + A10 2.16226 -0.01034 0.00000 0.01076 0.01077 2.17304 + A11 2.12511 0.00118 0.00000 0.00947 0.00902 2.13413 + A12 1.95531 -0.00074 0.00000 -0.00970 -0.00987 1.94544 + A13 2.16300 -0.00030 0.00000 -0.01099 -0.01118 2.15182 + A14 2.14247 -0.00072 0.00000 0.01131 0.01102 2.15349 + A15 2.02548 0.00042 0.00000 -0.00606 -0.00636 2.01912 + A16 2.08900 0.00024 0.00000 0.00409 0.00381 2.09281 + A17 2.06847 -0.00015 0.00000 0.00349 0.00112 2.06959 + A18 2.12890 -0.00001 0.00000 0.01527 0.01295 2.14185 + A19 2.05029 0.00030 0.00000 0.01249 0.01019 2.06048 + A20 2.01648 -0.00067 0.00000 0.01362 0.01021 2.02669 + A21 2.17843 -0.00066 0.00000 -0.04955 -0.05298 2.12545 + A22 2.07836 0.00107 0.00000 0.01628 0.01254 2.09091 + A23 1.93559 -0.00007 0.00000 -0.00406 -0.00405 1.93155 + A24 1.90371 -0.00016 0.00000 0.00792 0.00788 1.91159 + A25 1.80896 0.00036 0.00000 0.00313 0.00318 1.81215 + A26 1.89167 0.00010 0.00000 -0.00159 -0.00159 1.89009 + A27 1.94207 -0.00032 0.00000 -0.00226 -0.00235 1.93972 + A28 1.98103 0.00009 0.00000 -0.00284 -0.00281 1.97822 + A29 1.94664 -0.00038 0.00000 0.00338 0.00335 1.94999 + A30 1.92663 0.00026 0.00000 -0.00604 -0.00613 1.92049 + A31 1.80257 -0.00002 0.00000 -0.00143 -0.00156 1.80101 + A32 1.89382 0.00009 0.00000 0.00246 0.00253 1.89635 + A33 1.96414 0.00018 0.00000 0.01634 0.01633 1.98047 + A34 1.92939 -0.00013 0.00000 -0.01546 -0.01545 1.91394 + A35 1.80585 -0.00012 0.00000 -0.00787 -0.00801 1.79784 + A36 1.94211 -0.00022 0.00000 0.00120 0.00128 1.94339 + A37 1.91567 0.00003 0.00000 -0.00977 -0.00979 1.90588 + A38 1.98358 0.00064 0.00000 0.00873 0.00873 1.99232 + A39 1.92512 -0.00050 0.00000 -0.00116 -0.00120 1.92392 + A40 1.89037 0.00013 0.00000 0.00752 0.00749 1.89786 + A41 2.12567 0.00007 0.00000 -0.00602 -0.00615 2.11952 + A42 2.05035 -0.00005 0.00000 -0.00314 -0.00327 2.04707 + A43 2.10709 -0.00002 0.00000 0.00887 0.00886 2.11596 + A44 2.07806 0.00005 0.00000 -0.00360 -0.00359 2.07447 + A45 2.08823 -0.00006 0.00000 0.00077 0.00071 2.08894 + A46 2.11675 0.00002 0.00000 0.00308 0.00302 2.11977 + A47 2.10433 0.00001 0.00000 -0.00266 -0.00266 2.10167 + A48 2.08576 0.00001 0.00000 0.00186 0.00186 2.08762 + A49 2.09308 -0.00001 0.00000 0.00080 0.00080 2.09389 + A50 2.09349 -0.00009 0.00000 0.00373 0.00372 2.09721 + A51 2.09514 0.00007 0.00000 -0.00162 -0.00162 2.09352 + A52 2.09453 0.00003 0.00000 -0.00208 -0.00208 2.09245 + A53 2.09816 -0.00000 0.00000 -0.00196 -0.00193 2.09623 + A54 2.09623 -0.00002 0.00000 0.00036 0.00035 2.09658 + A55 2.08879 0.00002 0.00000 0.00160 0.00158 2.09037 + A56 2.08517 0.00006 0.00000 -0.00435 -0.00437 2.08080 + A57 2.08270 -0.00011 0.00000 0.00040 0.00025 2.08295 + A58 2.11514 0.00005 0.00000 0.00442 0.00427 2.11941 + A59 1.94229 0.00011 0.00000 0.00304 0.00304 1.94533 + A60 1.93693 -0.00002 0.00000 0.00530 0.00529 1.94222 + A61 1.92050 -0.00015 0.00000 -0.00069 -0.00069 1.91980 + A62 1.89456 -0.00012 0.00000 -0.00456 -0.00457 1.88999 + A63 1.87487 0.00007 0.00000 -0.00388 -0.00388 1.87099 + A64 1.89289 0.00011 0.00000 0.00040 0.00039 1.89329 + A65 3.09784 -0.00522 0.00000 0.00949 0.00865 3.10649 + A66 2.99302 -0.00065 0.00000 0.05156 0.05157 3.04459 + D1 0.60282 0.00208 0.00000 0.13843 0.13830 0.74112 + D2 -2.56056 0.00109 0.00000 0.08749 0.08751 -2.47305 + D3 2.73601 0.00231 0.00000 0.14840 0.14839 2.88439 + D4 -0.42737 0.00131 0.00000 0.09746 0.09760 -0.32977 + D5 -1.50361 0.00151 0.00000 0.14037 0.14031 -1.36330 + D6 1.61620 0.00052 0.00000 0.08943 0.08952 1.70572 + D7 -1.05286 0.00076 0.00000 -0.04104 -0.04119 -1.09405 + D8 2.37710 0.00037 0.00000 0.00073 0.00077 2.37787 + D9 1.06077 0.00072 0.00000 -0.02441 -0.02456 1.03620 + D10 -1.79246 0.00032 0.00000 0.01736 0.01740 -1.77506 + D11 3.10805 0.00083 0.00000 -0.02474 -0.02493 3.08312 + D12 0.25482 0.00043 0.00000 0.01704 0.01703 0.27185 + D13 -2.74458 0.00199 0.00000 -0.02310 -0.02317 -2.76775 + D14 1.40221 0.00140 0.00000 -0.02936 -0.02938 1.37283 + D15 -0.69001 0.00137 0.00000 -0.03312 -0.03312 -0.72313 + D16 1.46592 0.00068 0.00000 -0.02545 -0.02553 1.44040 + D17 -0.67047 0.00010 0.00000 -0.03171 -0.03174 -0.70221 + D18 -2.76269 0.00006 0.00000 -0.03547 -0.03548 -2.79817 + D19 -0.56716 -0.00053 0.00000 -0.02248 -0.02252 -0.58967 + D20 -2.70356 -0.00111 0.00000 -0.02874 -0.02872 -2.73228 + 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-0.02060 -0.02062 -0.00735 + Item Value Threshold Converged? + Maximum Force 0.010343 0.000450 NO + RMS Force 0.001295 0.000300 NO + Maximum Displacement 0.510539 0.001800 NO + RMS Displacement 0.127491 0.001200 NO + Predicted change in Energy=-1.235625D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.291488 -0.627214 0.292184 + 2 6 0 2.474843 -0.889641 -1.214939 + 3 8 0 3.490059 -1.506368 -1.513557 + 4 8 0 1.551214 -0.533868 -2.016151 + 5 1 0 0.373607 0.010793 -1.634454 + 6 1 0 3.260577 -0.330406 0.697153 + 7 7 0 1.283704 0.382105 0.664177 + 8 6 0 1.390787 1.659467 0.305195 + 9 6 0 0.407925 2.586771 0.519797 + 10 1 0 -0.425593 2.320070 1.157837 + 11 8 0 -0.480055 1.812491 -1.242164 + 12 7 0 -0.577656 0.581915 -1.302938 + 13 6 0 0.455333 -0.073958 1.795819 + 14 1 0 -0.564603 -0.283033 1.467165 + 15 1 0 0.416665 0.705087 2.555820 + 16 6 0 1.151680 -1.344253 2.268212 + 17 1 0 0.454352 -2.035395 2.736276 + 18 1 0 1.933177 -1.096562 2.987603 + 19 6 0 1.783248 -1.889871 0.992229 + 20 1 0 2.588428 -2.598714 1.162820 + 21 6 0 -1.640350 -0.065836 -0.656115 + 22 6 0 -2.596515 0.647140 0.061156 + 23 6 0 -3.593988 -0.051668 0.725215 + 24 6 0 -3.636582 -1.439396 0.670398 + 25 6 0 -2.678188 -2.140629 -0.056907 + 26 6 0 -1.675199 -1.458299 -0.721523 + 27 1 0 -2.550093 1.726756 0.088706 + 28 1 0 -4.343443 0.490255 1.286342 + 29 1 0 -4.417655 -1.976665 1.191169 + 30 1 0 -2.713964 -3.220675 -0.102074 + 31 1 0 -0.913523 -1.982456 -1.285903 + 32 1 0 1.023036 -2.365681 0.367820 + 33 6 0 0.531004 4.002553 0.086117 + 34 1 0 0.774257 4.658268 0.925943 + 35 1 0 1.304343 4.117888 -0.672940 + 36 1 0 -0.416711 4.349198 -0.330091 + 37 1 0 2.225323 1.896486 -0.346780 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.540749 0.000000 + 3 O 2.338843 1.224822 0.000000 + 4 O 2.425928 1.273423 2.226540 0.000000 + 5 H 2.792357 2.324214 3.468237 1.352445 0.000000 + 6 H 1.091433 2.141546 2.514515 3.213306 3.726581 + 7 N 1.474019 2.562660 3.629994 2.845123 2.499971 + 8 C 2.457711 3.159737 4.211569 3.197671 2.741353 + 9 C 3.732200 4.400784 5.512519 4.180494 3.358219 + 10 H 4.101021 4.934050 6.091824 4.703927 3.710576 + 11 O 3.998480 4.004209 5.181727 3.198517 2.031932 + 12 N 3.498342 3.389834 4.577292 2.507136 1.158009 + 13 C 2.436899 3.715970 4.713103 3.992942 3.432293 + 14 H 3.107458 4.098767 5.178951 4.083269 3.253708 + 15 H 3.227079 4.582345 5.558428 4.870845 4.247623 + 16 C 2.391232 3.753635 4.449277 4.378597 4.203849 + 17 H 3.366248 4.583365 5.249425 5.103258 4.826664 + 18 H 2.759339 4.242355 4.780404 5.049759 5.002190 + 19 C 1.530579 2.519991 3.056017 3.308010 3.535403 + 20 H 2.175543 2.930455 3.028060 3.930045 4.420373 + 21 C 4.083352 4.233882 5.397355 3.500690 2.240322 + 22 C 5.056672 5.450577 6.645578 4.786819 3.478743 + 23 C 5.929385 6.426283 7.570468 5.849847 4.616682 + 24 C 5.995391 6.419210 7.454071 5.911917 4.847372 + 25 C 5.206723 5.427683 6.369567 4.930330 4.053483 + 26 C 4.177668 4.217782 5.225851 3.597273 2.681284 + 27 H 5.387346 5.813348 7.035893 5.134352 3.802872 + 28 H 6.801427 7.392534 8.555098 6.833906 5.568797 + 29 H 6.902303 7.380888 8.370703 6.927911 5.906803 + 30 H 5.651197 5.796198 6.589464 5.392065 4.724793 + 31 H 3.820882 3.560942 4.435090 2.950694 2.398173 + 32 H 2.153360 2.606063 3.219348 3.052512 3.174664 + 33 C 4.957470 5.422621 6.454702 5.102889 4.349630 + 34 H 5.535338 6.185036 7.164460 6.018127 5.321201 + 35 H 4.941854 5.170995 6.092311 4.848092 4.319607 + 36 H 5.699671 6.048924 7.138005 5.528098 4.598666 + 37 H 2.604172 2.928902 3.813180 3.024540 2.939863 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.101614 0.000000 + 8 C 2.758503 1.331160 0.000000 + 9 C 4.083993 2.376633 1.368197 0.000000 + 10 H 4.563453 2.630800 2.112494 1.083041 0.000000 + 11 O 4.727080 2.964960 2.432650 2.119557 2.453693 + 12 N 4.423203 2.715534 2.760792 2.883258 3.016574 + 13 C 3.023611 1.474723 2.470181 2.951264 2.629529 + 14 H 3.902199 2.122130 2.991158 3.174758 2.625100 + 15 H 3.551721 2.105799 2.631553 2.772400 2.296067 + 16 C 2.818431 2.360227 3.596240 4.366128 4.141013 + 17 H 3.865217 3.290247 4.520959 5.126339 4.715490 + 18 H 2.755928 2.829590 3.883966 4.688646 4.537093 + 19 C 2.168294 2.349263 3.636459 4.706912 4.757100 + 20 H 2.411192 3.291843 4.505770 5.661918 5.768776 + 21 C 5.091209 3.239431 3.617814 3.551693 3.233977 + 22 C 5.972069 3.935731 4.121036 3.605438 2.952000 + 23 C 6.860287 4.897323 5.287001 4.797798 3.981335 + 24 C 6.985798 5.246630 5.916990 5.708830 4.968061 + 25 C 6.254153 4.751919 5.579283 5.674944 5.142725 + 26 C 5.258010 3.749981 4.491646 4.716235 4.401089 + 27 H 6.194030 4.103323 3.947395 3.110520 2.451237 + 28 H 7.670837 5.662471 5.933894 5.249617 4.326001 + 29 H 7.868256 6.192496 6.909732 6.675470 5.865117 + 30 H 6.684875 5.435855 6.389885 6.622639 6.125673 + 31 H 4.907636 3.771176 4.594022 5.087692 4.972089 + 32 H 3.042596 2.775987 4.042398 4.992819 4.967788 + 33 C 5.157370 3.742773 2.505448 1.485821 2.212332 + 34 H 5.578620 4.314352 3.123819 2.142488 2.638293 + 35 H 5.048894 3.967919 2.647273 2.137874 3.094604 + 36 H 6.039568 4.429200 3.302316 2.123320 2.516222 + 37 H 2.668444 2.049885 1.085219 2.128470 3.077443 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.235936 0.000000 + 13 C 3.696347 3.331596 0.000000 + 14 H 3.426198 2.902030 1.091785 0.000000 + 15 H 4.056493 3.986710 1.089040 1.767607 0.000000 + 16 C 4.995030 4.410650 1.523714 2.171057 2.196079 + 17 H 5.613139 4.922459 2.175246 2.391586 2.746675 + 18 H 5.672496 5.246933 2.156407 3.035204 2.394198 + 19 C 4.880833 4.117206 2.388860 2.884422 3.323578 + 20 H 5.887127 5.120590 3.365290 3.923851 4.191909 + 21 C 2.284262 1.402597 3.225513 2.390131 3.891293 + 22 C 2.745193 2.437375 3.583687 2.640218 3.912283 + 23 C 4.128226 3.689592 4.188519 3.127490 4.473156 + 24 C 4.918977 4.163747 4.458112 3.377732 4.958068 + 25 C 4.675872 3.657468 4.186009 3.200109 4.950005 + 26 C 3.521009 2.388539 3.576671 2.721218 4.449394 + 27 H 2.462443 2.671674 3.897357 3.143497 3.991505 + 28 H 4.802855 4.570987 4.858616 3.861387 4.931162 + 29 H 5.981931 5.245235 5.266109 4.217887 5.694270 + 30 H 5.623426 4.523890 4.852656 3.963837 5.681271 + 31 H 3.819873 2.586329 3.874680 3.254100 4.873512 + 32 H 4.723183 3.747262 2.759251 2.840173 3.818985 + 33 C 2.753714 3.854784 4.421170 4.633993 4.121381 + 34 H 3.791099 4.838619 4.822070 5.148002 4.290922 + 35 H 2.970344 4.054864 4.938336 5.238427 4.781221 + 36 H 2.696437 3.894195 4.984402 4.970872 4.722557 + 37 H 2.850937 3.240220 3.406794 3.977987 3.621569 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087671 0.000000 + 18 H 1.090694 1.769603 0.000000 + 19 C 1.524699 2.197462 2.152518 0.000000 + 20 H 2.204497 2.710603 2.452681 1.086220 0.000000 + 21 C 4.240456 4.446938 5.206647 4.214873 5.254194 + 22 C 4.783901 4.864160 5.667689 5.146420 6.215534 + 23 C 5.154899 4.936456 6.062983 5.689020 6.700836 + 24 C 5.048714 4.621559 6.042284 5.448033 6.351161 + 25 C 4.550635 4.198303 5.623505 4.589986 5.425386 + 26 C 4.116159 4.101756 5.187374 3.883819 4.798938 + 27 H 5.280575 5.494552 6.039407 5.716134 6.802044 + 28 H 5.875872 5.612491 6.693896 6.579350 7.589981 + 29 H 5.707666 5.111483 6.658440 6.204700 7.033700 + 30 H 4.907384 4.415806 5.971087 4.815958 5.486542 + 31 H 4.159819 4.248742 5.210697 3.531434 4.317369 + 32 H 2.161331 2.458063 3.049964 1.092796 1.771095 + 33 C 5.808193 6.594394 6.032054 6.091782 6.997785 + 34 H 6.162337 6.941525 6.221865 6.625751 7.484057 + 35 H 6.205535 7.085770 6.401991 6.252624 7.080369 + 36 H 6.451854 7.136133 6.795982 6.746431 7.715771 + 37 H 4.300381 5.301062 4.490188 4.040405 4.755792 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.391785 0.000000 + 23 C 2.392693 1.387177 0.000000 + 24 C 2.762472 2.409679 1.389464 0.000000 + 25 C 2.396022 2.791463 2.411258 1.392559 0.000000 + 26 C 1.394434 2.427815 2.784495 2.405167 1.383212 + 27 H 2.143777 1.080965 2.158159 3.397550 3.872245 + 28 H 3.374773 2.139498 1.081770 2.145365 3.391009 + 29 H 3.844105 3.387895 2.145030 1.081634 2.147166 + 30 H 3.378256 3.873040 3.391380 2.149626 1.081582 + 31 H 2.144374 3.400266 3.867484 3.396628 2.156268 + 32 H 3.664881 4.719352 5.176804 4.760420 3.732305 + 33 C 4.670918 4.587024 5.818996 6.879315 6.932391 + 34 H 5.536280 5.310283 6.426924 7.530094 7.688327 + 35 H 5.116156 5.272730 6.582832 7.556501 7.443728 + 36 H 4.593050 4.313914 5.529591 6.698983 6.877991 + 37 H 4.346243 4.997740 6.229676 6.820902 6.358203 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.400954 0.000000 + 28 H 3.866253 2.485834 0.000000 + 29 H 3.383512 4.291682 2.469870 0.000000 + 30 H 2.137456 4.953820 4.284146 2.474390 0.000000 + 31 H 1.083243 4.280907 4.949252 4.291254 2.485201 + 32 H 3.048029 5.439964 6.148102 5.516371 3.862251 + 33 C 5.944789 3.830459 6.126746 7.839732 7.920875 + 34 H 6.791640 4.510658 6.610075 8.429035 8.677687 + 35 H 6.322491 4.599380 6.992567 8.565030 8.386131 + 36 H 5.955169 3.406451 5.737903 7.637953 7.914060 + 37 H 5.158400 4.798235 6.913268 7.841922 7.116303 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.575252 0.000000 + 33 C 6.307886 6.393423 0.000000 + 34 H 7.200005 7.050479 1.092905 0.000000 + 35 H 6.519881 6.572594 1.089735 1.769019 0.000000 + 36 H 6.422635 6.902866 1.091585 1.758281 1.770050 + 37 H 5.077450 4.485779 2.737450 3.369400 2.426770 + 36 37 + 36 H 0.000000 + 37 H 3.605056 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.155212 -0.790032 0.495548 + 2 6 0 2.490699 -0.987130 -0.995260 + 3 8 0 3.499123 -1.646158 -1.216508 + 4 8 0 1.681566 -0.538723 -1.870384 + 5 1 0 0.498988 0.053745 -1.588252 + 6 1 0 3.087567 -0.570643 1.018816 + 7 7 0 1.166558 0.256341 0.812406 + 8 6 0 1.379485 1.541638 0.539168 + 9 6 0 0.428740 2.512643 0.697907 + 10 1 0 -0.483236 2.263338 1.226230 + 11 8 0 -0.297513 1.880194 -1.190237 + 12 7 0 -0.452002 0.661942 -1.329993 + 13 6 0 0.195010 -0.206704 1.820619 + 14 1 0 -0.791687 -0.339471 1.372517 + 15 1 0 0.113049 0.534369 2.614408 + 16 6 0 0.767229 -1.537321 2.293617 + 17 1 0 -0.012925 -2.209254 2.644179 + 18 1 0 1.475950 -1.371691 3.105956 + 19 6 0 1.507079 -2.054369 1.064800 + 20 1 0 2.250168 -2.816449 1.281426 + 21 6 0 -1.612329 0.045591 -0.839043 + 22 6 0 -2.603571 0.776259 -0.190485 + 23 6 0 -3.703754 0.104349 0.321762 + 24 6 0 -3.812534 -1.274089 0.185064 + 25 6 0 -2.817351 -1.992676 -0.472556 + 26 6 0 -1.712495 -1.337489 -0.985681 + 27 1 0 -2.504084 1.848628 -0.097686 + 28 1 0 -4.481468 0.660242 0.828092 + 29 1 0 -4.673600 -1.790362 0.587508 + 30 1 0 -2.904341 -3.065214 -0.581715 + 31 1 0 -0.921362 -1.876216 -1.492926 + 32 1 0 0.797011 -2.453425 0.336267 + 33 6 0 0.673072 3.938752 0.360004 + 34 1 0 0.855593 4.536486 1.256576 + 35 1 0 1.530834 4.046675 -0.303412 + 36 1 0 -0.203166 4.360244 -0.136091 + 37 1 0 2.292464 1.761985 -0.004537 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4843742 0.3443212 0.2761605 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1539.5689206668 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1539.5661777921 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1539.5589503202 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 46086 LenP2D= 94374. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.24D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999904 0.006550 0.012047 0.001826 Ang= 1.59 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20046675. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1425. + Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1306 1239. + Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 105. + Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2575 2521. + Error on total polarization charges = 0.04327 + SCF Done: E(RM062X) = -879.403664250 A.U. after 14 cycles + NFock= 14 Conv=0.57D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.54 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 46086 LenP2D= 94374. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001469357 0.001858452 -0.000479879 + 2 6 -0.001962806 -0.002475467 0.001486620 + 3 8 0.001272383 0.001451820 -0.000978479 + 4 8 -0.000733846 0.001359587 -0.000311385 + 5 1 -0.000868914 -0.000081248 -0.001110443 + 6 1 0.000116226 0.000132514 -0.000259076 + 7 7 0.000401178 -0.002132334 0.001189947 + 8 6 0.004174127 -0.002784989 -0.000358949 + 9 6 -0.003108040 0.000890919 -0.000038628 + 10 1 0.000630944 0.000858356 0.001866480 + 11 8 -0.001253408 0.007615803 -0.002701235 + 12 7 0.002710841 -0.008846711 0.004483991 + 13 6 -0.000545937 0.000633956 -0.000521618 + 14 1 0.000896450 -0.000040617 0.000666619 + 15 1 0.000138043 0.000206841 -0.000240166 + 16 6 0.001221909 -0.000533355 0.000640237 + 17 1 0.000090192 -0.000282522 -0.000151534 + 18 1 -0.000249636 0.000001373 0.000359823 + 19 6 -0.000312067 0.000610052 -0.000129692 + 20 1 -0.000203362 -0.000155545 0.000089682 + 21 6 0.000150923 0.001241295 -0.003175535 + 22 6 -0.000846901 0.000358165 0.000063647 + 23 6 -0.000034963 0.000000873 -0.000164811 + 24 6 -0.000367119 0.000050452 0.000201343 + 25 6 0.000451249 0.000092370 -0.000119128 + 26 6 0.000045061 -0.000704991 0.000117536 + 27 1 -0.000254502 0.000011676 -0.000182771 + 28 1 0.000025151 0.000006275 0.000058132 + 29 1 -0.000046889 0.000037088 -0.000018209 + 30 1 0.000010853 -0.000025466 -0.000033065 + 31 1 -0.000324391 -0.000124455 -0.000160418 + 32 1 0.000077912 -0.000189316 0.000114217 + 33 6 0.000019432 0.001167052 -0.000086838 + 34 1 -0.000350163 -0.000226432 -0.000037207 + 35 1 0.000069643 -0.000204828 0.000108559 + 36 1 0.000143906 0.000012694 -0.000344218 + 37 1 0.000285876 0.000210664 0.000156452 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008846711 RMS 0.001552171 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021361446 RMS 0.002506273 + Search for a saddle point. + Step number 35 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 21 22 23 24 25 + 28 29 34 35 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.20726 -0.00242 0.00105 0.00365 0.00721 + Eigenvalues --- 0.01091 0.01692 0.01715 0.01794 0.01901 + Eigenvalues --- 0.01993 0.02089 0.02237 0.02263 0.02364 + Eigenvalues --- 0.02411 0.02434 0.02633 0.02830 0.02883 + Eigenvalues --- 0.02915 0.03555 0.03647 0.03890 0.04017 + Eigenvalues --- 0.04248 0.04359 0.04678 0.04973 0.05124 + Eigenvalues --- 0.05510 0.05557 0.05657 0.05908 0.06159 + Eigenvalues --- 0.06720 0.06856 0.07195 0.07478 0.08690 + Eigenvalues --- 0.09372 0.09576 0.10463 0.10632 0.10911 + Eigenvalues --- 0.11306 0.11933 0.12061 0.12332 0.12956 + Eigenvalues --- 0.13727 0.14439 0.14752 0.15547 0.16120 + Eigenvalues --- 0.17538 0.18131 0.18840 0.18914 0.19377 + Eigenvalues --- 0.20226 0.21152 0.21788 0.21982 0.22723 + Eigenvalues --- 0.24360 0.24415 0.27240 0.27604 0.27770 + Eigenvalues --- 0.29016 0.30170 0.30619 0.31849 0.32712 + Eigenvalues --- 0.32838 0.32861 0.33164 0.33202 0.33491 + Eigenvalues --- 0.33672 0.33829 0.34133 0.34283 0.34421 + Eigenvalues --- 0.35423 0.35526 0.35570 0.35713 0.35724 + Eigenvalues --- 0.35758 0.36622 0.38030 0.41079 0.42672 + Eigenvalues --- 0.45096 0.45740 0.47195 0.50676 0.52072 + Eigenvalues --- 0.54355 0.63151 0.79072 1.27355 2.81527 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 R8 + 1 0.40104 0.38156 0.26249 -0.23067 -0.23045 + D26 D24 D39 A2 D28 + 1 -0.22132 -0.20239 -0.17738 -0.15820 -0.15114 + RFO step: Lambda0=1.323541198D-04 Lambda=-2.42254621D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.10371084 RMS(Int)= 0.00449730 + Iteration 2 RMS(Cart)= 0.01334080 RMS(Int)= 0.00044841 + Iteration 3 RMS(Cart)= 0.00010190 RMS(Int)= 0.00044570 + Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00044570 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91159 0.00224 0.00000 0.00135 0.00135 2.91295 + R2 2.06251 0.00005 0.00000 -0.00000 -0.00000 2.06251 + R3 2.78549 -0.00186 0.00000 -0.01383 -0.01349 2.77200 + R4 2.89238 0.00056 0.00000 -0.00667 -0.00713 2.88524 + R5 2.31458 0.00056 0.00000 0.00019 0.00019 2.31477 + R6 2.40642 0.00313 0.00000 -0.00085 -0.00085 2.40557 + R7 2.55575 -0.00040 0.00000 0.01480 0.01480 2.57055 + R8 2.18832 -0.00088 0.00000 -0.00777 -0.00777 2.18055 + R9 2.51553 -0.00027 0.00000 -0.02465 -0.02465 2.49088 + R10 2.78682 -0.00040 0.00000 -0.00277 -0.00222 2.78460 + R11 2.58552 0.00380 0.00000 0.03600 0.03600 2.62152 + R12 2.05077 0.00017 0.00000 -0.00026 -0.00026 2.05051 + R13 2.04665 0.00040 0.00000 0.00077 0.00077 2.04742 + R14 2.80780 0.00081 0.00000 0.00294 0.00294 2.81073 + R15 2.33558 0.00735 0.00000 0.04551 0.04551 2.38109 + R16 2.65053 -0.00112 0.00000 -0.01790 -0.01790 2.63262 + R17 2.06317 -0.00103 0.00000 -0.00304 -0.00304 2.06014 + R18 2.05799 -0.00002 0.00000 0.00076 0.00076 2.05874 + R19 2.87940 -0.00025 0.00000 0.01288 0.01283 2.89224 + R20 2.05540 0.00006 0.00000 -0.00062 -0.00062 2.05478 + R21 2.06111 0.00006 0.00000 -0.00004 -0.00004 2.06107 + R22 2.88126 -0.00013 0.00000 0.00342 0.00307 2.88434 + R23 2.05266 -0.00004 0.00000 -0.00008 -0.00008 2.05258 + R24 2.06509 -0.00004 0.00000 0.00059 0.00059 2.06567 + R25 2.63009 0.00089 0.00000 0.00595 0.00595 2.63605 + R26 2.63510 0.00071 0.00000 0.00700 0.00701 2.64210 + R27 2.62138 -0.00000 0.00000 0.00116 0.00117 2.62255 + R28 2.04273 -0.00001 0.00000 -0.00044 -0.00044 2.04229 + R29 2.62571 -0.00002 0.00000 -0.00155 -0.00155 2.62416 + R30 2.04425 0.00001 0.00000 0.00047 0.00047 2.04472 + R31 2.63155 0.00035 0.00000 0.00210 0.00210 2.63365 + R32 2.04399 0.00001 0.00000 -0.00019 -0.00019 2.04381 + R33 2.61389 -0.00015 0.00000 -0.00200 -0.00200 2.61189 + R34 2.04389 0.00003 0.00000 0.00051 0.00051 2.04441 + R35 2.04703 -0.00008 0.00000 -0.00071 -0.00071 2.04632 + R36 2.06529 -0.00024 0.00000 -0.00147 -0.00147 2.06382 + R37 2.05930 -0.00005 0.00000 -0.00066 -0.00066 2.05865 + R38 2.06280 0.00001 0.00000 -0.00056 -0.00056 2.06224 + A1 1.87927 -0.00193 0.00000 0.00419 0.00399 1.88325 + A2 2.03180 0.00440 0.00000 -0.00767 -0.00755 2.02425 + A3 1.92452 -0.00093 0.00000 0.02175 0.02176 1.94629 + A4 1.90415 -0.00136 0.00000 -0.00858 -0.00855 1.89559 + A5 1.92780 0.00049 0.00000 0.00371 0.00347 1.93127 + A6 1.79510 -0.00065 0.00000 -0.01356 -0.01361 1.78149 + A7 2.00742 -0.00708 0.00000 0.01154 0.01154 2.01896 + A8 2.07322 0.01590 0.00000 -0.01227 -0.01227 2.06094 + A9 2.19996 -0.00867 0.00000 0.00100 0.00100 2.20096 + A10 2.17304 0.02136 0.00000 0.02945 0.02945 2.20249 + A11 2.13413 -0.00167 0.00000 0.01040 0.00671 2.14084 + A12 1.94544 0.00126 0.00000 0.00883 0.00631 1.95175 + A13 2.15182 0.00026 0.00000 0.02485 0.02149 2.17331 + A14 2.15349 -0.00002 0.00000 0.00198 0.00197 2.15547 + A15 2.01912 -0.00006 0.00000 0.00838 0.00838 2.02750 + A16 2.09281 0.00012 0.00000 -0.00920 -0.00921 2.08360 + A17 2.06959 0.00051 0.00000 0.00419 0.00329 2.07288 + A18 2.14185 -0.00030 0.00000 -0.01196 -0.01281 2.12904 + A19 2.06048 -0.00029 0.00000 -0.00288 -0.00372 2.05676 + A20 2.02669 -0.00001 0.00000 -0.03239 -0.03239 1.99430 + A21 2.12545 0.00215 0.00000 0.04197 0.04197 2.16741 + A22 2.09091 -0.00115 0.00000 -0.00809 -0.00811 2.08280 + A23 1.93155 0.00015 0.00000 -0.00005 0.00005 1.93159 + A24 1.91159 0.00019 0.00000 -0.00420 -0.00454 1.90705 + A25 1.81215 -0.00045 0.00000 -0.00983 -0.00945 1.80270 + A26 1.89009 -0.00006 0.00000 0.00254 0.00257 1.89266 + A27 1.93972 0.00016 0.00000 0.01074 0.01048 1.95020 + A28 1.97822 0.00001 0.00000 0.00018 0.00017 1.97839 + A29 1.94999 0.00047 0.00000 0.01024 0.01058 1.96057 + A30 1.92049 -0.00035 0.00000 -0.00857 -0.00859 1.91190 + A31 1.80101 -0.00011 0.00000 -0.00536 -0.00592 1.79509 + A32 1.89635 -0.00009 0.00000 0.00009 0.00002 1.89637 + A33 1.98047 0.00004 0.00000 0.00216 0.00215 1.98262 + A34 1.91394 0.00002 0.00000 0.00081 0.00109 1.91503 + A35 1.79784 0.00036 0.00000 -0.01096 -0.01184 1.78600 + A36 1.94339 0.00036 0.00000 0.01802 0.01844 1.96183 + A37 1.90588 -0.00032 0.00000 -0.01099 -0.01116 1.89473 + A38 1.99232 -0.00123 0.00000 0.01090 0.01112 2.00344 + A39 1.92392 0.00093 0.00000 -0.01247 -0.01245 1.91147 + A40 1.89786 -0.00005 0.00000 0.00383 0.00380 1.90167 + A41 2.11952 0.00013 0.00000 0.00596 0.00596 2.12548 + A42 2.04707 0.00019 0.00000 0.00368 0.00368 2.05075 + A43 2.11596 -0.00031 0.00000 -0.00947 -0.00948 2.10648 + A44 2.07447 0.00006 0.00000 0.00357 0.00357 2.07804 + A45 2.08894 0.00008 0.00000 -0.00009 -0.00009 2.08885 + A46 2.11977 -0.00013 0.00000 -0.00349 -0.00349 2.11628 + A47 2.10167 0.00010 0.00000 0.00339 0.00339 2.10506 + A48 2.08762 -0.00005 0.00000 -0.00264 -0.00264 2.08498 + A49 2.09389 -0.00005 0.00000 -0.00075 -0.00075 2.09314 + A50 2.09721 -0.00003 0.00000 -0.00481 -0.00482 2.09239 + A51 2.09352 -0.00003 0.00000 0.00244 0.00244 2.09596 + A52 2.09245 0.00005 0.00000 0.00236 0.00236 2.09482 + A53 2.09623 0.00021 0.00000 0.00328 0.00327 2.09950 + A54 2.09658 -0.00007 0.00000 -0.00086 -0.00086 2.09572 + A55 2.09037 -0.00014 0.00000 -0.00241 -0.00241 2.08797 + A56 2.08080 -0.00003 0.00000 0.00403 0.00402 2.08482 + A57 2.08295 0.00022 0.00000 -0.00041 -0.00041 2.08255 + A58 2.11941 -0.00020 0.00000 -0.00361 -0.00361 2.11581 + A59 1.94533 -0.00017 0.00000 -0.00443 -0.00443 1.94090 + A60 1.94222 -0.00033 0.00000 -0.00439 -0.00439 1.93783 + A61 1.91980 0.00026 0.00000 0.00014 0.00014 1.91994 + A62 1.88999 0.00026 0.00000 0.00530 0.00529 1.89528 + A63 1.87099 0.00003 0.00000 0.00336 0.00336 1.87435 + A64 1.89329 -0.00004 0.00000 0.00047 0.00047 1.89376 + A65 3.10649 0.01119 0.00000 0.00296 0.00291 3.10940 + A66 3.04459 -0.00265 0.00000 -0.03246 -0.03246 3.01213 + D1 0.74112 -0.00184 0.00000 -0.15427 -0.15424 0.58687 + D2 -2.47305 -0.00019 0.00000 -0.15044 -0.15041 -2.62346 + D3 2.88439 -0.00209 0.00000 -0.16760 -0.16756 2.71684 + D4 -0.32977 -0.00044 0.00000 -0.16377 -0.16372 -0.49350 + D5 -1.36330 -0.00070 0.00000 -0.17417 -0.17424 -1.53754 + D6 1.70572 0.00095 0.00000 -0.17034 -0.17041 1.53531 + D7 -1.09405 0.00009 0.00000 0.23165 0.23123 -0.86282 + D8 2.37787 0.00047 0.00000 0.09118 0.09155 2.46942 + D9 1.03620 -0.00039 0.00000 0.22482 0.22439 1.26059 + D10 -1.77506 -0.00002 0.00000 0.08435 0.08470 -1.69036 + D11 3.08312 -0.00076 0.00000 0.21844 0.21796 -2.98211 + D12 0.27185 -0.00038 0.00000 0.07798 0.07827 0.35013 + D13 -2.76775 -0.00380 0.00000 -0.05891 -0.05887 -2.82662 + D14 1.37283 -0.00274 0.00000 -0.07470 -0.07461 1.29821 + D15 -0.72313 -0.00270 0.00000 -0.08361 -0.08358 -0.80671 + D16 1.44040 -0.00114 0.00000 -0.08012 -0.08020 1.36020 + D17 -0.70221 -0.00008 0.00000 -0.09591 -0.09594 -0.79815 + D18 -2.79817 -0.00003 0.00000 -0.10482 -0.10491 -2.90307 + D19 -0.58967 0.00056 0.00000 -0.06468 -0.06471 -0.65439 + D20 -2.73228 0.00162 0.00000 -0.08046 -0.08045 -2.81274 + D21 1.45495 0.00167 0.00000 -0.08938 -0.08942 1.36553 + D22 -0.05662 -0.00196 0.00000 0.06393 0.06394 0.00731 + D23 3.00362 0.00013 0.00000 0.06860 0.06860 3.07221 + D24 1.53280 0.00487 0.00000 -0.03967 -0.03959 1.49321 + D25 -1.28943 -0.00485 0.00000 -0.04697 -0.04705 -1.33649 + D26 3.02251 0.00115 0.00000 -0.06101 -0.06131 2.96120 + D27 0.08301 0.00084 0.00000 -0.06649 -0.06683 0.01618 + D28 -0.48854 0.00085 0.00000 0.09265 0.09299 -0.39555 + D29 2.85514 0.00054 0.00000 0.08717 0.08748 2.94262 + D30 -1.92553 -0.00002 0.00000 -0.06586 -0.06576 -1.99129 + D31 2.27506 -0.00015 0.00000 -0.06631 -0.06610 2.20896 + D32 0.15711 -0.00001 0.00000 -0.05885 -0.05880 0.09831 + D33 1.55032 0.00079 0.00000 -0.20474 -0.20517 1.34515 + D34 -0.53227 0.00065 0.00000 -0.20519 -0.20551 -0.73778 + D35 -2.65023 0.00080 0.00000 -0.19773 -0.19821 -2.84843 + D36 0.18811 0.00097 0.00000 0.02919 0.02926 0.21737 + D37 -3.11748 0.00037 0.00000 -0.04790 -0.04793 3.11777 + D38 3.11948 0.00127 0.00000 0.03689 0.03693 -3.12678 + D39 -0.18611 0.00067 0.00000 -0.04020 -0.04027 -0.22638 + D40 -1.78904 0.00006 0.00000 0.03814 0.03804 -1.75100 + D41 0.32272 0.00005 0.00000 0.03881 0.03872 0.36144 + D42 2.42137 -0.00004 0.00000 0.03666 0.03656 2.45793 + D43 1.18936 -0.00047 0.00000 -0.03793 -0.03784 1.15153 + D44 -2.98206 -0.00047 0.00000 -0.03726 -0.03716 -3.01922 + D45 -0.88341 -0.00057 0.00000 -0.03941 -0.03931 -0.92273 + D46 2.82768 0.00247 0.00000 -0.01035 -0.01038 2.81730 + D47 -0.27618 0.00213 0.00000 -0.01535 -0.01540 -0.29158 + D48 -0.00161 -0.00127 0.00000 -0.01016 -0.01011 -0.01172 + D49 -3.10547 -0.00160 0.00000 -0.01516 -0.01513 -3.12060 + D50 -2.65748 0.00017 0.00000 0.01145 0.01133 -2.64615 + D51 1.51764 0.00021 0.00000 0.01040 0.01021 1.52785 + D52 -0.52361 0.00040 0.00000 0.01614 0.01582 -0.50780 + D53 -0.58043 0.00016 0.00000 0.01103 0.01105 -0.56938 + D54 -2.68850 0.00020 0.00000 0.00998 0.00993 -2.67856 + D55 1.55343 0.00039 0.00000 0.01571 0.01554 1.56897 + D56 1.55297 0.00022 0.00000 0.02259 0.02256 1.57553 + D57 -0.55509 0.00025 0.00000 0.02154 0.02144 -0.53365 + D58 -2.59635 0.00045 0.00000 0.02728 0.02705 -2.56930 + D59 0.69408 -0.00046 0.00000 0.03204 0.03179 0.72587 + D60 2.80361 -0.00045 0.00000 0.05264 0.05246 2.85607 + D61 -1.33774 -0.00069 0.00000 0.05599 0.05587 -1.28187 + D62 2.80737 0.00006 0.00000 0.04215 0.04195 2.84932 + D63 -1.36628 0.00007 0.00000 0.06276 0.06262 -1.30366 + D64 0.77556 -0.00017 0.00000 0.06611 0.06603 0.84159 + D65 -1.35180 -0.00001 0.00000 0.04435 0.04426 -1.30755 + D66 0.75773 -0.00000 0.00000 0.06495 0.06493 0.82266 + D67 2.89957 -0.00024 0.00000 0.06830 0.06834 2.96790 + D68 -3.09638 -0.00022 0.00000 -0.00124 -0.00123 -3.09761 + D69 0.04752 -0.00008 0.00000 0.00255 0.00256 0.05008 + D70 0.00599 0.00014 0.00000 0.00425 0.00424 0.01024 + D71 -3.13329 0.00028 0.00000 0.00804 0.00803 -3.12526 + D72 3.10087 0.00016 0.00000 -0.00387 -0.00388 3.09700 + D73 -0.03404 0.00006 0.00000 -0.00578 -0.00578 -0.03982 + D74 -0.00307 -0.00018 0.00000 -0.00921 -0.00919 -0.01225 + D75 -3.13799 -0.00028 0.00000 -0.01111 -0.01109 3.13411 + D76 -0.00267 -0.00002 0.00000 0.00244 0.00243 -0.00024 + D77 -3.14151 -0.00000 0.00000 0.00301 0.00300 -3.13851 + D78 3.13657 -0.00017 0.00000 -0.00142 -0.00142 3.13515 + D79 -0.00227 -0.00015 0.00000 -0.00084 -0.00084 -0.00312 + D80 -0.00351 -0.00005 0.00000 -0.00415 -0.00415 -0.00766 + D81 3.14145 0.00003 0.00000 -0.00139 -0.00138 3.14006 + D82 3.13533 -0.00007 0.00000 -0.00472 -0.00473 3.13060 + D83 -0.00291 0.00001 0.00000 -0.00197 -0.00196 -0.00487 + D84 0.00649 0.00001 0.00000 -0.00088 -0.00087 0.00562 + D85 -3.13779 0.00011 0.00000 0.00453 0.00454 -3.13324 + D86 -3.13846 -0.00007 0.00000 -0.00364 -0.00363 3.14109 + D87 0.00045 0.00003 0.00000 0.00177 0.00178 0.00222 + D88 -0.00321 0.00011 0.00000 0.00743 0.00745 0.00424 + D89 3.13156 0.00021 0.00000 0.00939 0.00940 3.14097 + D90 3.14106 0.00000 0.00000 0.00204 0.00206 -3.14007 + D91 -0.00735 0.00011 0.00000 0.00400 0.00401 -0.00334 + Item Value Threshold Converged? + Maximum Force 0.021361 0.000450 NO + RMS Force 0.002506 0.000300 NO + Maximum Displacement 0.467480 0.001800 NO + RMS Displacement 0.109801 0.001200 NO + Predicted change in Energy=-1.529044D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.348937 -0.620987 0.341421 + 2 6 0 2.557552 -0.774246 -1.178154 + 3 8 0 3.629095 -1.258989 -1.520575 + 4 8 0 1.592995 -0.465976 -1.949553 + 5 1 0 0.374858 0.001643 -1.565072 + 6 1 0 3.317891 -0.399851 0.792477 + 7 7 0 1.392423 0.410182 0.757961 + 8 6 0 1.431294 1.644414 0.296879 + 9 6 0 0.424710 2.574347 0.512462 + 10 1 0 -0.338457 2.355211 1.249632 + 11 8 0 -0.494549 1.792349 -1.175656 + 12 7 0 -0.596547 0.538646 -1.249663 + 13 6 0 0.584273 -0.025652 1.910474 + 14 1 0 -0.463540 -0.130208 1.628260 + 15 1 0 0.655322 0.719777 2.701781 + 16 6 0 1.206809 -1.372008 2.287598 + 17 1 0 0.489002 -2.043267 2.752876 + 18 1 0 2.033382 -1.210463 2.980593 + 19 6 0 1.745199 -1.882599 0.953768 + 20 1 0 2.466921 -2.690432 1.033199 + 21 6 0 -1.680354 -0.094802 -0.645594 + 22 6 0 -2.652911 0.620166 0.053548 + 23 6 0 -3.680290 -0.072869 0.678182 + 24 6 0 -3.742333 -1.458443 0.609866 + 25 6 0 -2.771044 -2.162935 -0.099077 + 26 6 0 -1.741949 -1.489074 -0.729329 + 27 1 0 -2.597788 1.698693 0.095060 + 28 1 0 -4.439711 0.475456 1.219833 + 29 1 0 -4.545969 -1.990109 1.101010 + 30 1 0 -2.820732 -3.241884 -0.160788 + 31 1 0 -0.979009 -2.021240 -1.283694 + 32 1 0 0.912991 -2.210411 0.325397 + 33 6 0 0.517025 3.968083 0.001319 + 34 1 0 0.822394 4.658778 0.790265 + 35 1 0 1.232429 4.037666 -0.817291 + 36 1 0 -0.457829 4.297934 -0.361680 + 37 1 0 2.208444 1.859758 -0.429116 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.541465 0.000000 + 3 O 2.347952 1.224922 0.000000 + 4 O 2.417445 1.272972 2.226790 0.000000 + 5 H 2.814138 2.348587 3.490162 1.360276 0.000000 + 6 H 1.091432 2.145151 2.487002 3.240119 3.792187 + 7 N 1.466879 2.551261 3.602854 2.852809 2.568819 + 8 C 2.444605 3.048622 4.069794 3.086479 2.698447 + 9 C 3.733907 4.315121 5.394051 4.082888 3.307180 + 10 H 4.111531 4.906578 6.039699 4.682349 3.737735 + 11 O 4.026304 3.987823 5.141407 3.171244 2.028335 + 12 N 3.542904 3.417182 4.600101 2.508626 1.153898 + 13 C 2.435239 3.740834 4.750174 4.013877 3.481956 + 14 H 3.131588 4.173456 5.285732 4.140389 3.304189 + 15 H 3.199575 4.572141 5.530563 4.890823 4.335944 + 16 C 2.378255 3.767395 4.514690 4.350113 4.173982 + 17 H 3.361153 4.619773 5.360751 5.081288 4.779054 + 18 H 2.722551 4.214286 4.775894 5.005451 4.988283 + 19 C 1.526806 2.536426 3.171802 3.234079 3.431146 + 20 H 2.185196 2.927467 3.149832 3.822141 4.286608 + 21 C 4.181657 4.324940 5.505558 3.543006 2.253584 + 22 C 5.161571 5.532666 6.743344 4.818697 3.488537 + 23 C 6.063449 6.545882 7.724539 5.904833 4.634864 + 24 C 6.154427 6.584352 7.675709 6.000112 4.879905 + 25 C 5.365245 5.611310 6.618123 5.034756 4.090384 + 26 C 4.316877 4.381566 5.433886 3.695608 2.720583 + 27 H 5.469158 5.857817 7.080411 5.140904 3.804292 + 28 H 6.932498 7.501585 8.696192 6.879305 5.582138 + 29 H 7.070445 7.558631 8.616200 7.022520 5.940505 + 30 H 5.817800 6.004183 6.883398 5.512380 4.764901 + 31 H 3.959410 3.751452 4.676725 3.078541 2.450344 + 32 H 2.142071 2.651003 3.419070 2.946329 2.959163 + 33 C 4.952891 5.295713 6.270838 4.962307 4.266900 + 34 H 5.514318 6.033505 6.945323 5.862041 5.238015 + 35 H 4.928717 5.004065 5.856037 4.657770 4.193339 + 36 H 5.706844 5.957025 6.994667 5.424210 4.538682 + 37 H 2.601453 2.760599 3.596681 2.845970 2.846932 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.089203 0.000000 + 8 C 2.825578 1.318119 0.000000 + 9 C 4.158696 2.383348 1.387249 0.000000 + 10 H 4.600896 2.649684 2.131898 1.083450 0.000000 + 11 O 4.818090 3.034786 2.428810 2.075163 2.494635 + 12 N 4.513750 2.828968 2.779686 2.879606 3.100484 + 13 C 2.977013 1.473548 2.471893 2.956331 2.637547 + 14 H 3.882069 2.119915 2.917576 3.057549 2.517203 + 15 H 3.462410 2.101809 2.690843 2.878494 2.402286 + 16 C 2.763538 2.355938 3.621072 4.397329 4.166219 + 17 H 3.813999 3.288657 4.529771 5.132829 4.721338 + 18 H 2.663626 2.824431 3.964234 4.796277 4.619077 + 19 C 2.167467 2.328012 3.601370 4.669348 4.731617 + 20 H 2.455373 3.293040 4.517254 5.670951 5.777154 + 21 C 5.209948 3.415690 3.687205 3.591204 3.375668 + 22 C 6.102207 4.111572 4.217704 3.674395 3.130127 + 23 C 7.006747 5.096285 5.405806 4.887355 4.170128 + 24 C 7.141479 5.466207 6.040869 5.799752 5.151662 + 25 C 6.401442 4.968894 5.684394 5.747057 5.305670 + 26 C 5.394838 3.955186 4.576168 4.769470 4.545833 + 27 H 6.315499 4.245172 4.034498 3.174348 2.620806 + 28 H 7.818515 5.850758 6.056979 5.344932 4.511612 + 29 H 8.028972 6.414326 7.041594 6.774089 6.050375 + 30 H 6.831439 5.650873 6.493466 6.694378 6.283188 + 31 H 5.040113 3.962810 4.663131 5.129914 5.097192 + 32 H 3.046282 2.698977 3.889618 4.813244 4.823405 + 33 C 5.248774 3.741321 2.514493 1.487377 2.211672 + 34 H 5.640677 4.286787 3.114574 2.140135 2.620117 + 35 H 5.160627 3.957987 2.647372 2.135874 3.093625 + 36 H 6.136556 4.448780 3.323199 2.124559 2.526806 + 37 H 2.798034 2.043602 1.085082 2.139839 3.090368 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.260021 0.000000 + 13 C 3.740747 3.420414 0.000000 + 14 H 3.399873 2.957617 1.090178 0.000000 + 15 H 4.184152 4.148963 1.089440 1.768267 0.000000 + 16 C 4.990181 4.406235 1.530505 2.183314 2.202555 + 17 H 5.577875 4.885182 2.188489 2.414931 2.768516 + 18 H 5.716793 5.279296 2.156118 3.038153 2.388014 + 19 C 4.801684 4.025086 2.389830 2.899025 3.318997 + 20 H 5.809017 5.002323 3.378613 3.936553 4.206612 + 21 C 2.290947 1.393124 3.415670 2.579206 4.162191 + 22 C 2.746540 2.435907 3.787429 2.799308 4.238804 + 23 C 4.130944 3.687819 4.439287 3.354611 4.849821 + 24 C 4.929892 4.164395 4.739619 3.681280 5.334802 + 25 C 4.688894 3.653878 4.456953 3.527074 5.281554 + 26 C 3.538778 2.386281 3.810705 3.006505 4.732699 + 27 H 2.459086 2.675623 4.049025 3.201655 4.282054 + 28 H 4.799674 4.568623 5.095931 4.042719 5.311800 + 29 H 5.992011 5.245779 5.552810 4.517018 6.079422 + 30 H 5.637782 4.519409 5.121361 4.294133 5.997667 + 31 H 3.845756 2.588523 4.077858 3.510155 5.105704 + 32 H 4.500713 3.509534 2.719135 2.814167 3.781481 + 33 C 2.672521 3.816548 4.427111 4.517126 4.226477 + 34 H 3.716934 4.811464 4.822391 5.028940 4.381499 + 35 H 2.855228 3.971806 4.936736 5.121348 4.870863 + 36 H 2.634741 3.865230 4.994202 4.854722 4.840155 + 37 H 2.805002 3.207274 3.415608 3.915642 3.676174 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087344 0.000000 + 18 H 1.090670 1.769329 0.000000 + 19 C 1.526326 2.200144 2.154723 0.000000 + 20 H 2.213514 2.699681 2.484071 1.086179 0.000000 + 21 C 4.309359 4.477970 5.309026 4.181937 5.172575 + 22 C 4.884381 4.924618 5.820664 5.139806 6.175149 + 23 C 5.306761 5.056660 6.264284 5.725993 6.690730 + 24 C 5.226496 4.778986 6.248257 5.514634 6.344434 + 25 C 4.705858 4.333112 5.785679 4.645808 5.384847 + 26 C 4.220275 4.172532 5.300402 3.892028 4.718511 + 27 H 5.358300 5.531231 6.183625 5.694258 6.767259 + 28 H 6.036259 5.743379 6.916901 6.624525 7.599950 + 29 H 5.906309 5.299285 6.886837 6.293809 7.048097 + 30 H 5.070711 4.569514 6.128406 4.892609 5.448760 + 31 H 4.237148 4.295281 5.283559 3.527998 4.205977 + 32 H 2.153946 2.469890 3.050449 1.093107 1.773726 + 33 C 5.849739 6.611215 6.163825 6.053598 7.014463 + 34 H 6.225766 6.991451 6.380596 6.608170 7.534877 + 35 H 6.237433 7.090594 6.527504 6.200736 7.086296 + 36 H 6.475950 7.127957 6.907920 6.691990 7.703058 + 37 H 4.339138 5.321198 4.591624 4.016491 4.786377 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.394936 0.000000 + 23 C 2.398459 1.387794 0.000000 + 24 C 2.772626 2.411834 1.388643 0.000000 + 25 C 2.401137 2.789785 2.408160 1.393669 0.000000 + 26 C 1.398141 2.427271 2.782784 2.407472 1.382152 + 27 H 2.146364 1.080733 2.156450 3.397428 3.870385 + 28 H 3.379210 2.138647 1.082020 2.144378 3.388964 + 29 H 3.854161 3.390336 2.145691 1.081536 2.149519 + 30 H 3.382251 3.871632 3.389006 2.150330 1.081854 + 31 H 2.147142 3.401058 3.865491 3.396803 2.152855 + 32 H 3.484833 4.560891 5.078559 4.724237 3.708712 + 33 C 4.664119 4.610832 5.865568 6.925290 6.957791 + 34 H 5.560752 5.378743 6.532626 7.634767 7.761410 + 35 H 5.058763 5.247241 6.577822 7.549321 7.415597 + 36 H 4.568512 4.303112 5.528968 6.698339 6.867514 + 37 H 4.357742 5.040072 6.295898 6.892146 6.409858 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402049 0.000000 + 28 H 3.864781 2.480747 0.000000 + 29 H 3.385809 4.291224 2.470712 0.000000 + 30 H 2.135266 4.952219 4.283202 2.476997 0.000000 + 31 H 1.082865 4.284777 4.947483 4.290802 2.478474 + 32 H 2.946434 5.259251 6.055189 5.518183 3.903972 + 33 C 5.951249 3.854993 6.184856 7.895775 7.946730 + 34 H 6.832357 4.576358 6.736056 8.551232 8.751990 + 35 H 6.276903 4.579709 7.000885 8.567603 8.357689 + 36 H 5.939157 3.397659 5.741768 7.641454 7.903956 + 37 H 5.187523 4.837413 6.988081 7.923689 7.168777 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.490907 0.000000 + 33 C 6.305661 6.199645 0.000000 + 34 H 7.222811 6.885497 1.092129 0.000000 + 35 H 6.466710 6.359737 1.089388 1.771481 0.000000 + 36 H 6.407316 6.686537 1.091289 1.759590 1.769828 + 37 H 5.094340 4.337484 2.737006 3.352989 2.417968 + 36 37 + 36 H 0.000000 + 37 H 3.613621 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.174994 -0.905446 0.469263 + 2 6 0 2.504027 -0.976178 -1.035014 + 3 8 0 3.550294 -1.544176 -1.323348 + 4 8 0 1.647225 -0.518957 -1.857994 + 5 1 0 0.450203 0.044265 -1.541338 + 6 1 0 3.116121 -0.816064 1.014713 + 7 7 0 1.288786 0.187994 0.882491 + 8 6 0 1.487977 1.440049 0.521773 + 9 6 0 0.560492 2.451761 0.723444 + 10 1 0 -0.283611 2.262836 1.375873 + 11 8 0 -0.273933 1.884357 -1.089865 + 12 7 0 -0.489325 0.655663 -1.267549 + 13 6 0 0.341732 -0.239458 1.927344 + 14 1 0 -0.681542 -0.216465 1.552016 + 15 1 0 0.412720 0.439477 2.776394 + 16 6 0 0.794906 -1.665065 2.250956 + 17 1 0 -0.023336 -2.288946 2.602482 + 18 1 0 1.567333 -1.636558 3.020440 + 19 6 0 1.399600 -2.136866 0.931328 + 20 1 0 2.029896 -3.018093 1.008475 + 21 6 0 -1.679230 0.097524 -0.805595 + 22 6 0 -2.637334 0.859696 -0.137031 + 23 6 0 -3.778908 0.235232 0.345488 + 24 6 0 -3.967931 -1.128820 0.166710 + 25 6 0 -3.009190 -1.879802 -0.510898 + 26 6 0 -1.867257 -1.274163 -1.000322 + 27 1 0 -2.482377 1.921559 -0.008895 + 28 1 0 -4.527618 0.820781 0.862529 + 29 1 0 -4.860115 -1.607099 0.547470 + 30 1 0 -3.156978 -2.941275 -0.658686 + 31 1 0 -1.112353 -1.843177 -1.528470 + 32 1 0 0.599718 -2.334169 0.212897 + 33 6 0 0.832564 3.860003 0.329591 + 34 1 0 1.130753 4.460703 1.191559 + 35 1 0 1.622236 3.910928 -0.419136 + 36 1 0 -0.069192 4.312072 -0.086799 + 37 1 0 2.344566 1.623017 -0.118682 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4940039 0.3295130 0.2693376 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1531.2403623013 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1531.2376231855 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1531.2302362415 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45961 LenP2D= 93954. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.50D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999746 -0.012868 -0.008436 0.016446 Ang= -2.58 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20530368. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 2605. + Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1477 765. + Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 2605. + Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1341 1271. + Error on total polarization charges = 0.04340 + SCF Done: E(RM062X) = -879.403042584 A.U. after 13 cycles + NFock= 13 Conv=0.73D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.64 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45961 LenP2D= 93954. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.002358299 0.000051760 -0.000483803 + 2 6 -0.002213267 -0.002073480 -0.000173297 + 3 8 0.000325565 0.000853024 0.000410997 + 4 8 0.001208147 0.000418784 -0.000679579 + 5 1 -0.005242547 -0.000022744 0.000465357 + 6 1 0.000635519 -0.000963031 -0.000564974 + 7 7 -0.002858653 0.000329936 -0.002669627 + 8 6 -0.002175887 0.004613089 0.002163908 + 9 6 -0.000312304 -0.002988749 -0.004560950 + 10 1 0.000369299 -0.000425803 0.000343989 + 11 8 0.001483741 -0.005532217 0.002357933 + 12 7 0.005968265 0.007292762 0.000936554 + 13 6 0.001570586 -0.001422122 0.000792322 + 14 1 -0.001343966 -0.000277784 -0.001513045 + 15 1 -0.000404376 0.000115398 -0.000255255 + 16 6 0.000617711 0.001224450 -0.000189214 + 17 1 -0.000641260 0.000423147 -0.000466243 + 18 1 -0.000198939 -0.000653422 0.000395041 + 19 6 -0.001843525 0.000662951 0.000440843 + 20 1 0.000617975 0.000570222 0.000657408 + 21 6 0.000135747 -0.001726735 0.001730200 + 22 6 0.000363547 -0.000123149 0.000124058 + 23 6 0.000020459 0.000360117 -0.000175013 + 24 6 0.000353289 -0.000240431 -0.000426611 + 25 6 -0.000722685 -0.000082991 -0.000140967 + 26 6 0.000565951 0.000429726 0.000985055 + 27 1 -0.000005221 0.000075976 -0.000148906 + 28 1 0.000092767 0.000010953 0.000091338 + 29 1 -0.000008044 -0.000011702 -0.000013525 + 30 1 -0.000013427 0.000028926 0.000014448 + 31 1 0.000024584 -0.000027341 -0.000240101 + 32 1 0.000664827 -0.001011314 -0.000101083 + 33 6 0.000386538 -0.000197995 0.000612378 + 34 1 -0.000041087 0.000287990 0.000044513 + 35 1 0.000195698 0.000124850 0.000088325 + 36 1 0.000023605 -0.000175545 -0.000171115 + 37 1 0.000043068 0.000082493 0.000318641 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007292762 RMS 0.001591416 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.037148255 RMS 0.004217726 + Search for a saddle point. + Step number 36 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 35 36 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.21014 0.00039 0.00159 0.00510 0.00727 + Eigenvalues --- 0.01094 0.01692 0.01713 0.01794 0.01900 + Eigenvalues --- 0.01993 0.02088 0.02237 0.02263 0.02363 + Eigenvalues --- 0.02410 0.02439 0.02627 0.02823 0.02883 + Eigenvalues --- 0.02915 0.03542 0.03655 0.03894 0.04016 + Eigenvalues --- 0.04265 0.04357 0.04678 0.04968 0.05132 + Eigenvalues --- 0.05512 0.05558 0.05657 0.05904 0.06157 + Eigenvalues --- 0.06723 0.06848 0.07203 0.07486 0.08690 + Eigenvalues --- 0.09368 0.09576 0.10463 0.10678 0.10912 + Eigenvalues --- 0.11306 0.11933 0.12062 0.12332 0.12960 + Eigenvalues --- 0.13727 0.14448 0.14759 0.15601 0.16134 + Eigenvalues --- 0.17569 0.18130 0.18910 0.19026 0.19390 + Eigenvalues --- 0.20203 0.21155 0.21774 0.21968 0.22678 + Eigenvalues --- 0.24329 0.24380 0.27117 0.27566 0.27759 + Eigenvalues --- 0.28980 0.30131 0.30537 0.31850 0.32712 + Eigenvalues --- 0.32823 0.32857 0.33163 0.33202 0.33491 + Eigenvalues --- 0.33674 0.33824 0.34132 0.34283 0.34419 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35713 0.35724 + Eigenvalues --- 0.35758 0.36623 0.38043 0.41078 0.42673 + Eigenvalues --- 0.45103 0.45753 0.47206 0.50676 0.52079 + Eigenvalues --- 0.54352 0.63170 0.79073 1.27668 2.82477 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R9 D26 + 1 -0.40296 -0.37998 -0.26392 0.23236 0.23083 + R8 D24 D39 A2 D28 + 1 0.22954 0.20486 0.18044 0.15922 0.13612 + RFO step: Lambda0=1.311640534D-03 Lambda=-3.45013827D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.06109026 RMS(Int)= 0.00185101 + Iteration 2 RMS(Cart)= 0.00434837 RMS(Int)= 0.00019225 + Iteration 3 RMS(Cart)= 0.00001237 RMS(Int)= 0.00019222 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019222 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91295 -0.00460 0.00000 -0.00300 -0.00300 2.90995 + R2 2.06251 0.00013 0.00000 -0.00030 -0.00030 2.06220 + R3 2.77200 0.00136 0.00000 0.00555 0.00572 2.77772 + R4 2.88524 -0.00015 0.00000 0.00642 0.00625 2.89150 + R5 2.31477 -0.00017 0.00000 -0.00074 -0.00074 2.31402 + R6 2.40557 -0.00590 0.00000 0.00352 0.00352 2.40909 + R7 2.57055 -0.00097 0.00000 -0.04019 -0.04019 2.53036 + R8 2.18055 -0.00536 0.00000 0.01415 0.01415 2.19470 + R9 2.49088 0.00160 0.00000 0.01968 0.01968 2.51057 + R10 2.78460 0.00001 0.00000 0.00026 0.00050 2.78510 + R11 2.62152 -0.00327 0.00000 -0.02476 -0.02476 2.59677 + R12 2.05051 -0.00017 0.00000 0.00030 0.00030 2.05081 + R13 2.04742 0.00006 0.00000 0.00087 0.00087 2.04829 + R14 2.81073 -0.00013 0.00000 -0.00015 -0.00015 2.81058 + R15 2.38109 -0.00525 0.00000 -0.03096 -0.03096 2.35013 + R16 2.63262 0.00077 0.00000 0.00974 0.00974 2.64236 + R17 2.06014 0.00171 0.00000 0.00221 0.00221 2.06235 + R18 2.05874 -0.00013 0.00000 -0.00043 -0.00043 2.05832 + R19 2.89224 0.00042 0.00000 -0.00614 -0.00619 2.88605 + R20 2.05478 -0.00004 0.00000 0.00061 0.00061 2.05539 + R21 2.06107 0.00000 0.00000 -0.00044 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Energy=-1.413687D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.342372 -0.610908 0.303085 + 2 6 0 2.531848 -0.811390 -1.211883 + 3 8 0 3.615624 -1.266878 -1.554564 + 4 8 0 1.554020 -0.548458 -1.986433 + 5 1 0 0.378803 -0.051543 -1.580368 + 6 1 0 3.313182 -0.352834 0.729464 + 7 7 0 1.352342 0.398040 0.706188 + 8 6 0 1.428280 1.664753 0.312897 + 9 6 0 0.422765 2.578157 0.520061 + 10 1 0 -0.373144 2.324913 1.210896 + 11 8 0 -0.472282 1.761695 -1.203877 + 12 7 0 -0.568754 0.522108 -1.231253 + 13 6 0 0.538999 -0.058265 1.847406 + 14 1 0 -0.498747 -0.207576 1.544376 + 15 1 0 0.561616 0.699429 2.629567 + 16 6 0 1.197438 -1.373026 2.260079 + 17 1 0 0.481619 -2.062905 2.701311 + 18 1 0 1.989719 -1.182521 2.984683 + 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1.091271 2.142332 2.478655 3.241761 3.746556 + 7 N 1.469907 2.555964 3.606300 2.861248 2.525519 + 8 C 2.452406 3.110322 4.106866 3.193905 2.762521 + 9 C 3.728553 4.351654 5.411351 4.163889 3.365867 + 10 H 4.100877 4.913780 6.038129 4.710959 3.742209 + 11 O 3.977745 3.955455 5.099629 3.170978 2.038118 + 12 N 3.480313 3.375252 4.562239 2.494510 1.161388 + 13 C 2.437723 3.727988 4.743391 3.996107 3.431522 + 14 H 3.126570 4.140780 5.258669 4.098373 3.249379 + 15 H 3.209454 4.573962 5.540783 4.883599 4.280296 + 16 C 2.391970 3.761729 4.517786 4.340498 4.143129 + 17 H 3.364846 4.591603 5.344915 5.041680 4.731694 + 18 H 2.764430 4.247683 4.822390 5.030295 4.971304 + 19 C 1.530115 2.525594 3.159573 3.237199 3.431877 + 20 H 2.180956 2.929076 3.147803 3.844748 4.306196 + 21 C 4.139390 4.294305 5.485049 3.523308 2.256267 + 22 C 5.143401 5.517128 6.732954 4.810029 3.498547 + 23 C 6.060835 6.536853 7.725978 5.891988 4.641052 + 24 C 6.150126 6.570197 7.679678 5.974332 4.875957 + 25 C 5.345422 5.586986 6.616524 4.999387 4.080050 + 26 C 4.268506 4.340370 5.413657 3.653956 2.704676 + 27 H 5.454076 5.845792 7.066415 5.141055 3.819242 + 28 H 6.939684 7.499253 8.702088 6.872489 5.592445 + 29 H 7.076694 7.549938 8.627952 6.997103 5.936640 + 30 H 5.800398 5.979707 6.886839 5.471622 4.750611 + 31 H 3.889617 3.691502 4.643856 3.018244 2.420279 + 32 H 2.150523 2.622611 3.374272 2.944445 3.005767 + 33 C 4.953268 5.355226 6.307413 5.078912 4.357416 + 34 H 5.554091 6.139778 7.039266 6.011179 5.334063 + 35 H 4.926947 5.090243 5.907879 4.832605 4.345944 + 36 H 5.677198 5.957560 6.972807 5.468111 4.574713 + 37 H 2.603590 2.858161 3.654087 3.017879 2.960058 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.099820 0.000000 + 8 C 2.792318 1.328535 0.000000 + 9 C 4.121780 2.377324 1.374149 0.000000 + 10 H 4.581605 2.635313 2.118335 1.083908 0.000000 + 11 O 4.747502 2.972736 2.433543 2.107055 2.481566 + 12 N 4.436143 2.731242 2.770953 2.877073 3.041786 + 13 C 3.005437 1.473810 2.472716 2.953993 2.629959 + 14 H 3.900767 2.120345 2.955603 3.107848 2.557437 + 15 H 3.505533 2.101302 2.655168 2.828236 2.351298 + 16 C 2.803559 2.361196 3.615647 4.386300 4.152381 + 17 H 3.851009 3.285563 4.527264 5.128428 4.712208 + 18 H 2.743346 2.845340 3.944695 4.761555 4.586015 + 19 C 2.167501 2.336954 3.623943 4.687728 4.740873 + 20 H 2.427988 3.290270 4.515311 5.666410 5.769226 + 21 C 5.159267 3.328062 3.676359 3.577391 3.297123 + 22 C 6.074050 4.054015 4.204735 3.656694 3.056336 + 23 C 7.000546 5.051084 5.395734 4.867047 4.098853 + 24 C 7.139665 5.413596 6.033321 5.778887 5.075138 + 25 C 6.385192 4.899297 5.679457 5.729332 5.225836 + 26 C 5.346076 3.859724 4.564878 4.750614 4.462119 + 27 H 6.285712 4.201640 4.020383 3.161247 2.566391 + 28 H 7.822388 5.819863 6.047382 5.325715 4.452638 + 29 H 8.041434 6.371742 7.036393 6.753433 5.978046 + 30 H 6.821802 5.583581 6.491744 6.677643 6.204428 + 31 H 4.972828 3.855007 4.652908 5.113291 5.017122 + 32 H 3.044256 2.742547 3.982150 4.911706 4.902550 + 33 C 5.207043 3.742381 2.508197 1.487296 2.212849 + 34 H 5.654528 4.321472 3.138662 2.142440 2.607654 + 35 H 5.089201 3.958962 2.638861 2.137098 3.097062 + 36 H 6.072235 4.423908 3.296883 2.124440 2.543289 + 37 H 2.727644 2.050413 1.085241 2.132015 3.081642 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.243637 0.000000 + 13 C 3.693950 3.322964 0.000000 + 14 H 3.381068 2.870794 1.091348 0.000000 + 15 H 4.110067 4.026800 1.089214 1.767674 0.000000 + 16 C 4.961193 4.347456 1.527232 2.178887 2.199059 + 17 H 5.548693 4.821892 2.179686 2.396219 2.764423 + 18 H 5.681012 5.217822 2.159152 3.036028 2.388999 + 19 C 4.803897 4.017815 2.389153 2.901420 3.317030 + 20 H 5.813462 5.014924 3.369724 3.939524 4.190494 + 21 C 2.284114 1.398276 3.303521 2.456239 4.014322 + 22 C 2.743760 2.437071 3.719655 2.746740 4.114288 + 23 C 4.127131 3.688762 4.380112 3.303537 4.729697 + 24 C 4.921373 4.164018 4.658155 3.585044 5.201097 + 25 C 4.679433 3.656509 4.343188 3.380255 5.130755 + 26 C 3.526125 2.387824 3.671573 2.833905 4.568925 + 27 H 2.459650 2.673651 4.013576 3.203767 4.188809 + 28 H 4.799755 4.570019 5.062475 4.030832 5.214142 + 29 H 5.984129 5.245555 5.484483 4.436498 5.957414 + 30 H 5.627653 4.522641 5.005063 4.141899 5.848978 + 31 H 3.829666 2.588602 3.925742 3.327973 4.942623 + 32 H 4.578063 3.580073 2.748268 2.849066 3.807532 + 33 C 2.739029 3.850210 4.425736 4.566192 4.177908 + 34 H 3.770054 4.828307 4.829146 5.070572 4.341583 + 35 H 2.981219 4.074899 4.933513 5.178796 4.812740 + 36 H 2.656832 3.864414 4.991988 4.902803 4.803083 + 37 H 2.842877 3.247868 3.412068 3.950854 3.638934 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087666 0.000000 + 18 H 1.090437 1.769108 0.000000 + 19 C 1.525121 2.193984 2.158106 0.000000 + 20 H 2.206893 2.704347 2.466311 1.086539 0.000000 + 21 C 4.250994 4.411283 5.241438 4.194177 5.214956 + 22 C 4.865421 4.908019 5.777881 5.181676 6.237905 + 23 C 5.301310 5.054901 6.230235 5.784897 6.779420 + 24 C 5.204550 4.750079 6.203975 5.568228 6.443618 + 25 C 4.648701 4.252341 5.719461 4.675133 5.471186 + 26 C 4.134246 4.064065 5.214492 3.889669 4.768368 + 27 H 5.357249 5.538782 6.155932 5.739163 6.821726 + 28 H 6.050370 5.768629 6.897055 6.693973 7.694532 + 29 H 5.897419 5.286241 6.853033 6.357498 7.161744 + 30 H 5.006188 4.472193 6.059421 4.916388 5.542032 + 31 H 4.124583 4.153934 5.183509 3.490487 4.232273 + 32 H 2.156783 2.449382 3.051079 1.092739 1.770332 + 33 C 5.836778 6.604529 6.123360 6.074810 7.009475 + 34 H 6.216620 6.978570 6.347615 6.640828 7.539065 + 35 H 6.220863 7.084722 6.474105 6.226131 7.080751 + 36 H 6.467221 7.130359 6.876584 6.702810 7.693816 + 37 H 4.326464 5.313439 4.562001 4.034377 4.775544 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393790 0.000000 + 23 C 2.395306 1.386849 0.000000 + 24 C 2.766732 2.410394 1.389608 0.000000 + 25 C 2.398564 2.791111 2.410385 1.392683 0.000000 + 26 C 1.396041 2.427974 2.783934 2.405793 1.382956 + 27 H 2.145433 1.080899 2.156881 3.397384 3.871783 + 28 H 3.376953 2.138707 1.081861 2.145367 3.390404 + 29 H 3.848362 3.388580 2.145575 1.081630 2.147816 + 30 H 3.380277 3.872773 3.390848 2.149728 1.081677 + 31 H 2.146110 3.401484 3.866925 3.396132 2.154517 + 32 H 3.578746 4.686677 5.212768 4.839170 3.790430 + 33 C 4.676775 4.601839 5.845586 6.910936 6.958409 + 34 H 5.534810 5.313364 6.444847 7.557383 7.712348 + 35 H 5.140985 5.300622 6.618921 7.600072 7.486005 + 36 H 4.565975 4.294643 5.517679 6.687797 6.861381 + 37 H 4.392110 5.059311 6.315656 6.920075 6.448437 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.401770 0.000000 + 28 H 3.865781 2.483212 0.000000 + 29 H 3.384236 4.291174 2.470389 0.000000 + 30 H 2.136748 4.953417 4.284014 2.475257 0.000000 + 31 H 1.083195 4.283520 4.948772 4.290457 2.481786 + 32 H 3.007004 5.389267 6.198721 5.633275 3.957106 + 33 C 5.960982 3.841573 6.155583 7.876602 7.949865 + 34 H 6.804819 4.505386 6.628999 8.463111 8.707537 + 35 H 6.358387 4.621212 7.026973 8.612152 8.431897 + 36 H 5.933574 3.388145 5.730223 7.630148 7.898390 + 37 H 5.225520 4.846349 7.001692 7.951763 7.212464 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.488110 0.000000 + 33 C 6.325029 6.306051 0.000000 + 34 H 7.217390 6.992468 1.092217 0.000000 + 35 H 6.559193 6.482543 1.089613 1.771004 0.000000 + 36 H 6.402689 6.780717 1.091908 1.759454 1.769160 + 37 H 5.138581 4.429510 2.736474 3.393693 2.411649 + 36 37 + 36 H 0.000000 + 37 H 3.584299 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.181210 -0.849024 0.478351 + 2 6 0 2.507805 -0.984309 -1.020400 + 3 8 0 3.580452 -1.513285 -1.283241 + 4 8 0 1.638894 -0.596644 -1.868879 + 5 1 0 0.472462 -0.021890 -1.549436 + 6 1 0 3.121010 -0.699258 1.012409 + 7 7 0 1.240184 0.219181 0.844459 + 8 6 0 1.458375 1.493643 0.539262 + 9 6 0 0.514299 2.478572 0.703340 + 10 1 0 -0.366004 2.258984 1.296388 + 11 8 0 -0.262897 1.835779 -1.146651 + 12 7 0 -0.456212 0.612466 -1.259645 + 13 6 0 0.280062 -0.224860 1.870670 + 14 1 0 -0.729907 -0.267182 1.459319 + 15 1 0 0.283877 0.485316 2.696517 + 16 6 0 0.784089 -1.611907 2.263732 + 17 1 0 -0.026662 -2.259533 2.589738 + 18 1 0 1.510901 -1.529726 3.072461 + 19 6 0 1.468660 -2.101892 0.992013 + 20 1 0 2.160740 -2.925300 1.145606 + 21 6 0 -1.652099 0.057319 -0.793984 + 22 6 0 -2.631602 0.839673 -0.184765 + 23 6 0 -3.780554 0.226260 0.291662 + 24 6 0 -3.953472 -1.146239 0.159923 + 25 6 0 -2.972006 -1.917072 -0.458225 + 26 6 0 -1.818607 -1.321537 -0.935276 + 27 1 0 -2.488768 1.907934 -0.102541 + 28 1 0 -4.547595 0.824299 0.765393 + 29 1 0 -4.853587 -1.616007 0.532796 + 30 1 0 -3.109330 -2.984350 -0.568158 + 31 1 0 -1.044945 -1.903087 -1.421648 + 32 1 0 0.716962 -2.408953 0.260753 + 33 6 0 0.769032 3.896463 0.333548 + 34 1 0 0.940977 4.514086 1.217807 + 35 1 0 1.635169 3.981713 -0.322040 + 36 1 0 -0.098431 4.307669 -0.186722 + 37 1 0 2.352576 1.696422 -0.041284 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4950676 0.3320983 0.2700557 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1534.0733445039 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1534.0706184092 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1534.0632768354 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45982 LenP2D= 94030. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.33D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999938 0.008519 0.003889 -0.005949 Ang= 1.27 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20264403. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2596. + Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1399 932. + Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2596. + Iteration 1 A^-1*A deviation from orthogonality is 5.26D-15 for 1018 987. + Error on total polarization charges = 0.04341 + SCF Done: E(RM062X) = -879.404261472 A.U. after 13 cycles + NFock= 13 Conv=0.46D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.61 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45982 LenP2D= 94030. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001013753 -0.001017944 0.001216426 + 2 6 0.000671279 0.001807059 -0.000454812 + 3 8 -0.000163406 -0.000577573 -0.000057711 + 4 8 -0.000265221 -0.000548243 0.000078350 + 5 1 -0.000305012 0.000369120 0.000314670 + 6 1 0.000201247 0.000080601 -0.000541606 + 7 7 -0.000401222 -0.000331349 -0.001389492 + 8 6 0.000309956 -0.000984978 -0.000208286 + 9 6 -0.000345658 0.000687016 0.000859190 + 10 1 0.000048737 0.000213111 0.000119208 + 11 8 0.000199578 0.001179533 -0.000159276 + 12 7 0.000768710 -0.001107550 0.000452593 + 13 6 0.000064182 0.000373438 0.000037585 + 14 1 0.000094981 -0.000216663 0.000146878 + 15 1 -0.000245040 0.000111093 0.000008678 + 16 6 0.000073286 0.000498340 -0.000186825 + 17 1 -0.000102151 0.000084697 -0.000016981 + 18 1 0.000016263 -0.000131436 0.000011851 + 19 6 -0.000131193 -0.000237654 -0.000169996 + 20 1 0.000226419 0.000247218 0.000300584 + 21 6 -0.000348204 -0.000204228 -0.000201293 + 22 6 0.000051486 0.000057906 -0.000120864 + 23 6 0.000025121 -0.000041922 0.000038540 + 24 6 0.000027052 0.000021498 -0.000005336 + 25 6 -0.000039604 0.000037402 -0.000001729 + 26 6 0.000257409 -0.000080730 0.000046723 + 27 1 0.000053696 -0.000033280 0.000043663 + 28 1 0.000010348 -0.000003816 -0.000009110 + 29 1 0.000012459 0.000014308 -0.000001410 + 30 1 0.000004768 0.000008226 0.000024319 + 31 1 -0.000076823 0.000041168 0.000100188 + 32 1 0.000269904 -0.000245451 -0.000150521 + 33 6 -0.000134796 -0.000148192 -0.000302084 + 34 1 -0.000132313 0.000021411 0.000012197 + 35 1 0.000064953 0.000041307 0.000105264 + 36 1 0.000077712 0.000025198 -0.000076154 + 37 1 0.000174848 -0.000008641 0.000136579 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001807059 RMS 0.000410427 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002588512 RMS 0.000354512 + Search for a saddle point. + Step number 37 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 24 25 27 30 32 + 34 35 36 37 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.18155 0.00033 0.00240 0.00446 0.00662 + Eigenvalues --- 0.01070 0.01691 0.01697 0.01794 0.01899 + Eigenvalues --- 0.01985 0.02075 0.02235 0.02254 0.02361 + Eigenvalues --- 0.02407 0.02422 0.02630 0.02832 0.02882 + Eigenvalues --- 0.02915 0.03469 0.03591 0.03889 0.04011 + Eigenvalues --- 0.04227 0.04350 0.04679 0.04972 0.05052 + Eigenvalues --- 0.05510 0.05560 0.05663 0.05914 0.06161 + Eigenvalues --- 0.06720 0.06846 0.07202 0.07501 0.08680 + Eigenvalues --- 0.09357 0.09584 0.10463 0.10665 0.10912 + Eigenvalues --- 0.11306 0.11934 0.12061 0.12333 0.12953 + Eigenvalues --- 0.13724 0.14447 0.14754 0.15541 0.16041 + Eigenvalues --- 0.17550 0.18129 0.18908 0.18951 0.19375 + Eigenvalues --- 0.20208 0.21159 0.21782 0.21978 0.22715 + Eigenvalues --- 0.24324 0.24371 0.27192 0.27587 0.27764 + Eigenvalues --- 0.29013 0.30170 0.30574 0.31850 0.32712 + Eigenvalues --- 0.32833 0.32859 0.33164 0.33202 0.33491 + Eigenvalues --- 0.33665 0.33827 0.34132 0.34283 0.34420 + Eigenvalues --- 0.35423 0.35526 0.35570 0.35713 0.35724 + Eigenvalues --- 0.35757 0.36619 0.38041 0.41078 0.42652 + Eigenvalues --- 0.45077 0.45712 0.47164 0.50676 0.52063 + Eigenvalues --- 0.54366 0.63155 0.79072 1.27537 2.82747 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R8 D26 + 1 0.39766 0.39554 0.26249 -0.23956 -0.23140 + R9 D24 D39 D28 A2 + 1 -0.22864 -0.20740 -0.18484 -0.16159 -0.15908 + RFO step: Lambda0=1.100573218D-05 Lambda=-3.25452125D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.02973451 RMS(Int)= 0.00062887 + Iteration 2 RMS(Cart)= 0.00088590 RMS(Int)= 0.00005358 + Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00005358 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.90995 -0.00008 0.00000 0.00311 0.00311 2.91305 + R2 2.06220 -0.00001 0.00000 0.00017 0.00017 2.06237 + R3 2.77772 -0.00007 0.00000 0.00168 0.00175 2.77947 + R4 2.89150 -0.00021 0.00000 -0.00233 -0.00235 2.88914 + R5 2.31402 0.00009 0.00000 0.00088 0.00088 2.31490 + R6 2.40909 -0.00071 0.00000 -0.00190 -0.00190 2.40719 + R7 2.53036 -0.00033 0.00000 0.01608 0.01608 2.54644 + R8 2.19470 -0.00078 0.00000 -0.01376 -0.01376 2.18094 + R9 2.51057 -0.00034 0.00000 0.00031 0.00031 2.51087 + R10 2.78510 -0.00010 0.00000 0.00155 0.00161 2.78670 + R11 2.59677 0.00100 0.00000 0.00118 0.00118 2.59794 + R12 2.05081 0.00004 0.00000 0.00032 0.00032 2.05113 + R13 2.04829 -0.00001 0.00000 -0.00023 -0.00023 2.04806 + R14 2.81058 0.00001 0.00000 -0.00026 -0.00026 2.81032 + R15 2.35013 0.00119 0.00000 0.00157 0.00157 2.35170 + R16 2.64236 0.00006 0.00000 0.00042 0.00042 2.64278 + R17 2.06235 -0.00010 0.00000 -0.00079 -0.00079 2.06155 + R18 2.05832 0.00008 0.00000 -0.00019 -0.00019 2.05812 + R19 2.88605 -0.00005 0.00000 -0.00200 -0.00204 2.88401 + R20 2.05539 0.00001 0.00000 0.00011 0.00011 2.05550 + R21 2.06063 -0.00000 0.00000 0.00015 0.00015 2.06078 + R22 2.88206 0.00012 0.00000 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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.327845 -0.615685 0.285584 + 2 6 0 2.514867 -0.827011 -1.229887 + 3 8 0 3.594513 -1.296679 -1.568095 + 4 8 0 1.536841 -0.567004 -2.003522 + 5 1 0 0.366044 -0.047414 -1.585111 + 6 1 0 3.297946 -0.331521 0.696948 + 7 7 0 1.323289 0.384225 0.678511 + 8 6 0 1.416989 1.658137 0.312714 + 9 6 0 0.423398 2.582294 0.533413 + 10 1 0 -0.381018 2.331133 1.214901 + 11 8 0 -0.472026 1.769543 -1.206035 + 12 7 0 -0.567607 0.528933 -1.227235 + 13 6 0 0.517208 -0.075308 1.824673 + 14 1 0 -0.514949 -0.258251 1.522502 + 15 1 0 0.516102 0.693447 2.596151 + 16 6 0 1.206613 -1.366251 2.257484 + 17 1 0 0.507687 -2.063210 2.714532 + 18 1 0 1.996896 -1.145126 2.975664 + 19 6 0 1.815316 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2.479900 3.232566 3.726199 + 7 N 1.470831 2.555178 3.609866 2.853724 2.495319 + 8 C 2.449624 3.124246 4.124316 3.214119 2.759552 + 9 C 3.730336 4.371136 5.433115 4.194505 3.377396 + 10 H 4.109173 4.933255 6.058954 4.736626 3.749087 + 11 O 3.969070 3.957801 5.105834 3.182921 2.036515 + 12 N 3.461562 3.367527 4.557662 2.496478 1.154104 + 13 C 2.437048 3.726397 4.740509 3.992053 3.413247 + 14 H 3.120769 4.132665 5.245741 4.091212 3.236952 + 15 H 3.214803 4.576617 5.547807 4.877257 4.249040 + 16 C 2.389331 3.763518 4.510207 4.347875 4.148665 + 17 H 3.362751 4.595150 5.334507 5.055475 4.750835 + 18 H 2.761588 4.249253 4.818828 5.033703 4.966419 + 19 C 1.528869 2.531974 3.147381 3.256563 3.459288 + 20 H 2.176682 2.940711 3.136788 3.873405 4.343099 + 21 C 4.123637 4.284751 5.475656 3.518360 2.247534 + 22 C 5.138010 5.514855 6.730468 4.809716 3.490853 + 23 C 6.053575 6.531418 7.718677 5.887732 4.632786 + 24 C 6.133758 6.556329 7.662006 5.962850 4.866532 + 25 C 5.318299 5.564636 6.589798 4.981909 4.070152 + 26 C 4.237143 4.316123 5.387535 3.636157 2.693924 + 27 H 5.454789 5.849276 7.071051 5.146041 3.812587 + 28 H 6.937659 7.497677 8.698927 6.870887 5.584834 + 29 H 7.060708 7.535461 8.608609 6.984588 5.927280 + 30 H 5.766810 5.951157 6.851756 5.449504 4.741023 + 31 H 3.843504 3.654168 4.605018 2.991246 2.409583 + 32 H 2.152201 2.628396 3.350583 2.976096 3.065974 + 33 C 4.950779 5.372383 6.329026 5.110126 4.369976 + 34 H 5.582134 6.188548 7.099985 6.062962 5.352280 + 35 H 4.916254 5.116090 5.934778 4.891131 4.393537 + 36 H 5.651643 5.933649 6.950951 5.451270 4.546597 + 37 H 2.597505 2.877988 3.678865 3.050125 2.969544 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.100452 0.000000 + 8 C 2.764845 1.328698 0.000000 + 9 C 4.096350 2.379573 1.374772 0.000000 + 10 H 4.570861 2.642504 2.121248 1.083786 0.000000 + 11 O 4.716832 2.948521 2.426394 2.118497 2.486885 + 12 N 4.402881 2.688549 2.754118 2.880671 3.040849 + 13 C 3.011629 1.474660 2.469909 2.956180 2.639998 + 14 H 3.901932 2.122314 2.978005 3.150792 2.611028 + 15 H 3.520822 2.103453 2.637481 2.798432 2.322647 + 16 C 2.807065 2.360283 3.601848 4.379139 4.156705 + 17 H 3.854211 3.286416 4.521503 5.132748 4.727467 + 18 H 2.747222 2.840700 3.909716 4.725902 4.564991 + 19 C 2.166022 2.342386 3.627180 4.701893 4.763907 + 20 H 2.415825 3.289708 4.504637 5.665773 5.780118 + 21 C 5.136242 3.288628 3.661527 3.581174 3.296807 + 22 C 6.060568 4.030153 4.197226 3.664063 3.060231 + 23 C 6.990032 5.025696 5.385205 4.869711 4.097818 + 24 C 7.124795 5.377390 6.015448 5.775978 5.068341 + 25 C 6.361359 4.851078 5.655473 5.723319 5.216020 + 26 C 5.314891 3.805443 4.539741 4.745747 4.453618 + 27 H 6.274244 4.188603 4.020026 3.174793 2.577523 + 28 H 7.816818 5.802482 6.041155 5.330354 4.454057 + 29 H 8.029069 6.337194 7.018316 6.749371 5.970236 + 30 H 6.794663 5.530865 6.464006 6.668521 6.191695 + 31 H 4.929160 3.789959 4.621604 5.104571 5.005280 + 32 H 3.042779 2.760887 4.016399 4.965591 4.962328 + 33 C 5.171518 3.743519 2.508413 1.487159 2.212247 + 34 H 5.661350 4.348414 3.167628 2.142026 2.585970 + 35 H 5.027996 3.954100 2.631932 2.138176 3.098306 + 36 H 6.017580 4.405965 3.276634 2.124117 2.561927 + 37 H 2.684508 2.049935 1.085413 2.132538 3.083749 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.244467 0.000000 + 13 C 3.683374 3.294855 0.000000 + 14 H 3.399810 2.860679 1.090928 0.000000 + 15 H 4.073205 3.977407 1.089112 1.766782 0.000000 + 16 C 4.964574 4.345440 1.526152 2.175232 2.198603 + 17 H 5.569622 4.838697 2.178003 2.392613 2.759212 + 18 H 5.663699 5.200338 2.158418 3.034401 2.391053 + 19 C 4.827465 4.038024 2.391867 2.899089 3.321515 + 20 H 5.835725 5.041890 3.368135 3.936707 4.188737 + 21 C 2.286826 1.398501 3.272390 2.432898 3.960213 + 22 C 2.745385 2.435806 3.705175 2.751329 4.069271 + 23 C 4.128737 3.687710 4.360833 3.293295 4.681447 + 24 C 4.922913 4.163114 4.622932 3.543372 5.142806 + 25 C 4.681213 3.656237 4.292771 3.314069 5.064088 + 26 C 3.528033 2.387914 3.618732 2.769757 4.502122 + 27 H 2.460040 2.671456 4.012811 3.232886 4.155630 + 28 H 4.801199 4.568838 5.053149 4.035549 5.174998 + 29 H 5.985599 5.244610 5.450369 4.394852 5.901080 + 30 H 5.629480 4.522687 4.947484 4.064808 5.779035 + 31 H 3.831361 2.589295 3.862424 3.253578 4.871902 + 32 H 4.643073 3.641876 2.761790 2.858481 3.820612 + 33 C 2.753561 3.859015 4.428784 4.610993 4.153164 + 34 H 3.773270 4.827627 4.840440 5.110339 4.326257 + 35 H 3.040517 4.123314 4.927182 5.222608 4.772941 + 36 H 2.633297 3.844318 4.997809 4.952538 4.790399 + 37 H 2.844800 3.243549 3.407674 3.970257 3.622910 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087724 0.000000 + 18 H 1.090516 1.768845 0.000000 + 19 C 1.525574 2.195351 2.156264 0.000000 + 20 H 2.203962 2.706175 2.455619 1.086541 0.000000 + 21 C 4.255708 4.437076 5.234400 4.219130 5.252135 + 22 C 4.881438 4.945634 5.780055 5.213772 6.278232 + 23 C 5.316831 5.092858 6.236230 5.814421 6.822085 + 24 C 5.210022 4.777331 6.205862 5.588381 6.485068 + 25 C 4.640811 4.264628 5.711186 4.684584 5.508050 + 26 C 4.122679 4.073403 5.199111 3.898374 4.801359 + 27 H 5.377130 5.578664 6.158559 5.773932 6.859045 + 28 H 6.071277 5.811175 6.907971 6.726643 7.737995 + 29 H 5.902955 5.311989 6.857688 6.375767 7.203205 + 30 H 4.988678 4.470911 6.046440 4.914728 5.573949 + 31 H 4.096989 4.144941 5.155402 3.481578 4.254034 + 32 H 2.162076 2.454957 3.052455 1.092625 1.770919 + 33 C 5.826111 6.606637 6.080237 6.084623 7.001357 + 34 H 6.213713 6.977768 6.317560 6.664809 7.546159 + 35 H 6.195433 7.075400 6.405070 6.228279 7.059946 + 36 H 6.463669 7.146959 6.845578 6.704784 7.680572 + 37 H 4.307442 5.302862 4.518566 4.032420 4.756970 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393264 0.000000 + 23 C 2.394576 1.386888 0.000000 + 24 C 2.765679 2.410206 1.389524 0.000000 + 25 C 2.397817 2.791034 2.410390 1.392569 0.000000 + 26 C 1.395864 2.428202 2.784267 2.405844 1.383031 + 27 H 2.144803 1.080843 2.157254 3.397429 3.871672 + 28 H 3.376288 2.138804 1.081809 2.145274 3.390330 + 29 H 3.847274 3.388369 2.145400 1.081595 2.147604 + 30 H 3.379676 3.872686 3.390759 2.149550 1.081661 + 31 H 2.146193 3.401507 3.867012 3.395981 2.154491 + 32 H 3.642463 4.754942 5.272536 4.882801 3.820912 + 33 C 4.686903 4.615103 5.855370 6.916203 6.961110 + 34 H 5.522870 5.291032 6.413543 7.526234 7.687994 + 35 H 5.186694 5.346852 6.658931 7.635577 7.520172 + 36 H 4.564716 4.312027 5.541700 6.703879 6.864979 + 37 H 4.388075 5.059379 6.312523 6.911090 6.435083 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.401688 0.000000 + 28 H 3.866065 2.483949 0.000000 + 29 H 3.384193 4.291312 2.470194 0.000000 + 30 H 2.136789 4.953308 4.283806 2.474897 0.000000 + 31 H 1.082937 4.283173 4.948815 4.290224 2.481892 + 32 H 3.046571 5.461402 6.260430 5.669669 3.965379 + 33 C 5.964467 3.860037 6.166967 7.880875 7.949950 + 34 H 6.789025 4.483281 6.592662 8.427680 8.682506 + 35 H 6.395247 4.672073 7.066249 8.645278 8.462617 + 36 H 5.927860 3.414504 5.764637 7.650208 7.899022 + 37 H 5.212213 4.851168 7.001188 7.941987 7.195491 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.503006 0.000000 + 33 C 6.325119 6.358990 0.000000 + 34 H 7.206403 7.050773 1.092038 0.000000 + 35 H 6.592338 6.538272 1.089441 1.771167 0.000000 + 36 H 6.386724 6.824450 1.092273 1.758722 1.769034 + 37 H 5.119807 4.460142 2.734492 3.432852 2.400244 + 36 37 + 36 H 0.000000 + 37 H 3.550408 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.177639 -0.828693 0.472894 + 2 6 0 2.506393 -0.979405 -1.025603 + 3 8 0 3.578722 -1.514405 -1.279559 + 4 8 0 1.636010 -0.606598 -1.877717 + 5 1 0 0.468488 -0.018734 -1.550435 + 6 1 0 3.117371 -0.641263 0.995234 + 7 7 0 1.212378 0.225792 0.818837 + 8 6 0 1.435621 1.504959 0.537181 + 9 6 0 0.493777 2.491599 0.708855 + 10 1 0 -0.393542 2.270612 1.290595 + 11 8 0 -0.271158 1.837086 -1.155151 + 12 7 0 -0.453381 0.610187 -1.256201 + 13 6 0 0.259748 -0.225323 1.850154 + 14 1 0 -0.745646 -0.312489 1.435775 + 15 1 0 0.233497 0.502468 2.659966 + 16 6 0 0.805015 -1.585582 2.276204 + 17 1 0 0.013597 -2.247682 2.620332 + 18 1 0 1.529741 -1.461986 3.081637 + 19 6 0 1.506782 -2.089400 1.018799 + 20 1 0 2.230445 -2.878822 1.202366 + 21 6 0 -1.647335 0.046523 -0.795157 + 22 6 0 -2.639467 0.825652 -0.203703 + 23 6 0 -3.783735 0.205004 0.274738 + 24 6 0 -3.938645 -1.171239 0.161888 + 25 6 0 -2.943222 -1.938955 -0.437275 + 26 6 0 -1.793503 -1.336506 -0.914743 + 27 1 0 -2.508573 1.896289 -0.134238 + 28 1 0 -4.561006 0.800105 0.735189 + 29 1 0 -4.835240 -1.646718 0.535900 + 30 1 0 -3.065777 -3.009625 -0.530214 + 31 1 0 -1.007589 -1.915916 -1.383122 + 32 1 0 0.772199 -2.448810 0.294202 + 33 6 0 0.749927 3.909959 0.342408 + 34 1 0 0.846170 4.539234 1.229705 + 35 1 0 1.658338 4.006129 -0.251245 + 36 1 0 -0.086066 4.300163 -0.242329 + 37 1 0 2.338045 1.714969 -0.028193 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4938553 0.3333008 0.2704227 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1534.7879841516 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1534.7852605380 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1534.7779461479 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45974 LenP2D= 94033. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.32D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999992 0.002213 0.000381 -0.003399 Ang= 0.47 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20295603. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2596. + Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1933 670. + Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2599. + Iteration 1 A^-1*A deviation from orthogonality is 5.32D-15 for 1015 983. + Error on total polarization charges = 0.04344 + SCF Done: E(RM062X) = -879.404407180 A.U. after 11 cycles + NFock= 11 Conv=0.94D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.59 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45974 LenP2D= 94033. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000180839 0.000407023 -0.000587238 + 2 6 0.000026189 -0.000527705 0.000558412 + 3 8 -0.000064880 0.000111908 -0.000118749 + 4 8 -0.000226699 0.000119819 -0.000111441 + 5 1 0.000150017 0.000109501 -0.000068547 + 6 1 -0.000059917 0.000250633 0.000038751 + 7 7 -0.000147714 -0.000899787 0.001007034 + 8 6 0.000052983 0.001477769 0.000148977 + 9 6 0.000897561 -0.000522127 -0.000227492 + 10 1 -0.000021948 -0.000116897 -0.000009107 + 11 8 -0.000340514 -0.001863880 -0.000063914 + 12 7 -0.000345846 0.001614750 -0.000409813 + 13 6 -0.000004926 0.000166050 -0.000141509 + 14 1 0.000125566 -0.000090547 0.000022959 + 15 1 0.000051753 0.000016058 -0.000063368 + 16 6 0.000117434 -0.000194881 0.000243301 + 17 1 -0.000025908 -0.000037403 -0.000045442 + 18 1 -0.000040204 -0.000056515 0.000054123 + 19 6 -0.000038436 0.000009823 -0.000079602 + 20 1 -0.000048158 -0.000021437 0.000036842 + 21 6 -0.000002549 0.000083313 -0.000071356 + 22 6 -0.000152077 0.000045170 0.000034028 + 23 6 0.000004601 0.000079553 -0.000047036 + 24 6 0.000009983 0.000015681 0.000019602 + 25 6 0.000122026 -0.000060506 0.000002519 + 26 6 -0.000150627 0.000028543 -0.000062939 + 27 1 -0.000017766 0.000010541 -0.000019514 + 28 1 0.000003401 0.000012740 0.000002439 + 29 1 -0.000006375 0.000000392 0.000006354 + 30 1 -0.000002209 0.000011579 -0.000000449 + 31 1 0.000016849 -0.000017811 -0.000040475 + 32 1 0.000043883 -0.000129098 0.000081231 + 33 6 0.000010242 -0.000035460 -0.000007946 + 34 1 -0.000058433 0.000016522 0.000031371 + 35 1 0.000054190 -0.000013723 0.000019847 + 36 1 -0.000009538 0.000011949 -0.000064153 + 37 1 -0.000102792 -0.000011541 -0.000067700 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001863880 RMS 0.000347494 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004997083 RMS 0.000565169 + Search for a saddle point. + Step number 38 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 21 23 24 25 27 + 28 30 32 35 37 + 38 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.16834 0.00001 0.00116 0.00315 0.00757 + Eigenvalues --- 0.01076 0.01629 0.01693 0.01791 0.01895 + Eigenvalues --- 0.01921 0.02052 0.02225 0.02247 0.02351 + Eigenvalues --- 0.02402 0.02411 0.02626 0.02813 0.02883 + Eigenvalues --- 0.02914 0.03276 0.03587 0.03877 0.04009 + Eigenvalues --- 0.04192 0.04346 0.04671 0.04955 0.05022 + Eigenvalues --- 0.05506 0.05557 0.05664 0.05908 0.06158 + Eigenvalues --- 0.06676 0.06815 0.07171 0.07440 0.08742 + Eigenvalues --- 0.09368 0.09583 0.10463 0.10656 0.10912 + Eigenvalues --- 0.11306 0.11933 0.12061 0.12333 0.12953 + Eigenvalues --- 0.13719 0.14446 0.14760 0.15518 0.15944 + Eigenvalues --- 0.17534 0.18123 0.18856 0.18915 0.19357 + Eigenvalues --- 0.20189 0.21151 0.21787 0.21977 0.22682 + Eigenvalues --- 0.24313 0.24363 0.27172 0.27580 0.27752 + Eigenvalues --- 0.29014 0.30179 0.30550 0.31847 0.32712 + Eigenvalues --- 0.32836 0.32860 0.33162 0.33202 0.33491 + Eigenvalues --- 0.33659 0.33828 0.34131 0.34283 0.34420 + Eigenvalues --- 0.35423 0.35526 0.35570 0.35712 0.35724 + Eigenvalues --- 0.35757 0.36618 0.38050 0.41078 0.42648 + Eigenvalues --- 0.45071 0.45704 0.47153 0.50675 0.52063 + Eigenvalues --- 0.54369 0.63145 0.79071 1.27338 2.82692 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 D26 R8 + 1 -0.39678 -0.38749 -0.26278 0.23850 0.23673 + R9 D24 D39 D28 A2 + 1 0.22790 0.21043 0.19763 0.17240 0.15935 + RFO step: Lambda0=5.316985564D-05 Lambda=-1.93489555D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.04541010 RMS(Int)= 0.00323454 + Iteration 2 RMS(Cart)= 0.00356520 RMS(Int)= 0.00001628 + Iteration 3 RMS(Cart)= 0.00001690 RMS(Int)= 0.00001014 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001014 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91305 0.00031 0.00000 -0.00118 -0.00118 2.91187 + R2 2.06237 0.00003 0.00000 0.00006 0.00006 2.06244 + R3 2.77947 -0.00038 0.00000 0.00031 0.00030 2.77977 + R4 2.88914 0.00027 0.00000 0.00173 0.00174 2.89089 + R5 2.31490 -0.00007 0.00000 0.00191 0.00191 2.31681 + R6 2.40719 0.00125 0.00000 -0.00237 -0.00237 2.40482 + R7 2.54644 0.00039 0.00000 0.05232 0.05232 2.59876 + R8 2.18094 0.00043 0.00000 -0.03213 -0.03213 2.14881 + R9 2.51087 0.00088 0.00000 0.00369 0.00369 2.51457 + R10 2.78670 -0.00010 0.00000 -0.00237 -0.00238 2.78433 + R11 2.59794 -0.00108 0.00000 -0.00386 -0.00386 2.59408 + R12 2.05113 -0.00004 0.00000 -0.00015 -0.00015 2.05098 + R13 2.04806 0.00004 0.00000 0.00055 0.00055 2.04861 + R14 2.81032 -0.00002 0.00000 -0.00048 -0.00048 2.80985 + R15 2.35170 -0.00188 0.00000 -0.00939 -0.00939 2.34231 + R16 2.64278 -0.00004 0.00000 0.00027 0.00027 2.64305 + R17 2.06155 -0.00011 0.00000 0.00058 0.00058 2.06213 + R18 2.05812 -0.00003 0.00000 -0.00042 -0.00042 2.05770 + R19 2.88401 0.00012 0.00000 0.00124 0.00124 2.88525 + R20 2.05550 0.00002 0.00000 0.00013 0.00013 2.05563 + R21 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0.001200 NO + Predicted change in Energy=-8.734636D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.337820 -0.615431 0.279245 + 2 6 0 2.506455 -0.838688 -1.236037 + 3 8 0 3.590169 -1.294950 -1.583131 + 4 8 0 1.515448 -0.600744 -1.998101 + 5 1 0 0.325654 -0.045559 -1.589026 + 6 1 0 3.307859 -0.313070 0.677672 + 7 7 0 1.327257 0.376013 0.678765 + 8 6 0 1.418739 1.652324 0.313667 + 9 6 0 0.426070 2.574360 0.534660 + 10 1 0 -0.381253 2.316731 1.210740 + 11 8 0 -0.478315 1.770487 -1.211181 + 12 7 0 -0.586114 0.535967 -1.237599 + 13 6 0 0.526182 -0.090632 1.823943 + 14 1 0 -0.499037 -0.304058 1.517079 + 15 1 0 0.502385 0.684952 2.587869 + 16 6 0 1.242432 -1.363426 2.269056 + 17 1 0 0.559356 -2.067642 2.738923 + 18 1 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3.495435 1.375203 0.000000 + 6 H 1.091394 2.140281 2.480930 3.233459 3.755399 + 7 N 1.470991 2.555870 3.609578 2.855711 2.514718 + 8 C 2.447163 3.128873 4.123029 3.229542 2.774505 + 9 C 3.727572 4.371758 5.428454 4.205105 3.374033 + 10 H 4.105924 4.927701 6.051623 4.733476 3.730793 + 11 O 3.980527 3.964501 5.107623 3.196416 2.021671 + 12 N 3.489401 3.384326 4.573072 2.507397 1.137099 + 13 C 2.437938 3.720827 4.737779 3.980815 3.419152 + 14 H 3.110779 4.110774 5.226354 4.062347 3.224100 + 15 H 3.223285 4.578213 5.554427 4.869336 4.243976 + 16 C 2.391385 3.762816 4.511751 4.343369 4.178762 + 17 H 3.364798 4.593673 5.335075 5.050277 4.782737 + 18 H 2.762615 4.250107 4.822782 5.030286 4.993409 + 19 C 1.529791 2.531004 3.148181 3.252943 3.502025 + 20 H 2.178346 2.942240 3.140400 3.871770 4.389455 + 21 C 4.152215 4.297499 5.491654 3.516166 2.225656 + 22 C 5.164690 5.526999 6.745052 4.810643 3.469602 + 23 C 6.078378 6.540313 7.732772 5.881494 4.609838 + 24 C 6.156682 6.561497 7.675700 5.947458 4.842854 + 25 C 5.342190 5.569281 6.604768 4.961704 4.048668 + 26 C 4.264689 4.324255 5.404000 3.619320 2.672965 + 27 H 5.480482 5.863124 7.084500 5.154468 3.794275 + 28 H 6.961595 7.506890 8.712579 6.867099 5.562562 + 29 H 7.081877 7.539073 8.621808 6.967040 5.903740 + 30 H 5.788656 5.953349 6.866757 5.424034 4.721844 + 31 H 3.870245 3.661020 4.622255 2.967297 2.393627 + 32 H 2.153417 2.626436 3.351093 2.971071 3.112450 + 33 C 4.947484 5.378038 6.326328 5.132977 4.370873 + 34 H 5.641055 6.256841 7.179196 6.120532 5.354948 + 35 H 4.911543 5.163516 5.960919 4.999419 4.495576 + 36 H 5.588401 5.838359 6.839483 5.359994 4.443834 + 37 H 2.590972 2.886461 3.676790 3.077946 2.995470 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.097050 0.000000 + 8 C 2.750281 1.330652 0.000000 + 9 C 4.081962 2.380259 1.372728 0.000000 + 10 H 4.561749 2.639771 2.118053 1.084079 0.000000 + 11 O 4.716364 2.962524 2.436789 2.124167 2.484654 + 12 N 4.421781 2.712752 2.769858 2.884521 3.034378 + 13 C 3.016810 1.473402 2.472952 2.962171 2.644778 + 14 H 3.898351 2.121466 2.992239 3.179034 2.641259 + 15 H 3.537737 2.102507 2.635813 2.791300 2.310844 + 16 C 2.811003 2.358362 3.598525 4.379582 4.159319 + 17 H 3.857661 3.287153 4.523113 5.140498 4.737384 + 18 H 2.750769 2.832966 3.894202 4.712261 4.557325 + 19 C 2.168525 2.342154 3.627093 4.704375 4.765727 + 20 H 2.420465 3.289481 4.502128 5.665518 5.780969 + 21 C 5.159976 3.309495 3.673668 3.583981 3.289025 + 22 C 6.082197 4.050864 4.209375 3.669235 3.057381 + 23 C 7.013104 5.041317 5.393294 4.871670 4.092212 + 24 C 7.149636 5.387698 6.019567 5.773646 5.056980 + 25 C 6.388651 4.860542 5.659408 5.720001 5.202530 + 26 C 5.342702 3.819536 4.546814 4.744182 4.441594 + 27 H 6.292357 4.212084 4.035630 3.185833 2.584140 + 28 H 7.838610 5.818236 6.049758 5.334166 4.452439 + 29 H 8.053780 6.345060 7.020797 6.746035 5.958371 + 30 H 6.823086 5.536841 6.465909 6.663503 6.176450 + 31 H 4.957717 3.801238 4.626996 5.101187 4.991742 + 32 H 3.045143 2.762946 4.023838 4.976129 4.967924 + 33 C 5.151854 3.744927 2.507577 1.486907 2.212979 + 34 H 5.732707 4.387770 3.221415 2.140884 2.534838 + 35 H 4.973088 3.954502 2.625394 2.139468 3.096632 + 36 H 5.941216 4.371750 3.228488 2.124104 2.617668 + 37 H 2.659803 2.050889 1.085334 2.130821 3.081359 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.239499 0.000000 + 13 C 3.699292 3.317058 0.000000 + 14 H 3.427472 2.881228 1.091234 0.000000 + 15 H 4.070988 3.980104 1.088889 1.768496 0.000000 + 16 C 4.989432 4.387244 1.526808 2.172659 2.201173 + 17 H 5.604580 4.889132 2.178728 2.392348 2.757324 + 18 H 5.676191 5.232772 2.160090 3.036081 2.399231 + 19 C 4.853801 4.083750 2.389123 2.883755 3.324170 + 20 H 5.860191 5.087225 3.367493 3.922559 4.196071 + 21 C 2.286136 1.398643 3.295724 2.455495 3.958916 + 22 C 2.747107 2.434915 3.733340 2.794785 4.068495 + 23 C 4.129819 3.686300 4.383410 3.325548 4.675577 + 24 C 4.921915 4.161343 4.636493 3.551298 5.131771 + 25 C 4.679160 3.655501 4.302414 3.304838 5.053873 + 26 C 3.525067 2.387569 3.632875 2.764416 4.497230 + 27 H 2.464232 2.670548 4.045169 3.288056 4.159890 + 28 H 4.803833 4.567649 5.076877 4.074048 5.170024 + 29 H 5.984806 5.242852 5.460547 4.398424 5.887630 + 30 H 5.626862 4.522253 4.951188 4.043110 5.766960 + 31 H 3.826278 2.588868 3.870942 3.234755 4.867760 + 32 H 4.679533 3.696256 2.753678 2.833253 3.814370 + 33 C 2.759451 3.861425 4.433590 4.640610 4.144402 + 34 H 3.739335 4.797905 4.851461 5.114230 4.323503 + 35 H 3.162330 4.229544 4.916645 5.261187 4.723777 + 36 H 2.550636 3.767482 5.012562 4.998372 4.819011 + 37 H 2.855415 3.260560 3.408612 3.979930 3.623165 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087790 0.000000 + 18 H 1.090467 1.769261 0.000000 + 19 C 1.525966 2.195073 2.158297 0.000000 + 20 H 2.204734 2.704241 2.460900 1.086537 0.000000 + 21 C 4.306965 4.501376 5.277105 4.271153 5.305623 + 22 C 4.933104 5.013507 5.822203 5.262616 6.328866 + 23 C 5.369227 5.164711 6.282424 5.862603 6.874905 + 24 C 5.261741 4.849779 6.255691 5.636555 6.541226 + 25 C 4.693291 4.336101 5.763327 4.736104 5.568895 + 26 C 4.176532 4.141988 5.249176 3.954513 4.863121 + 27 H 5.424813 5.641201 6.194857 5.818842 6.904250 + 28 H 6.121283 5.880394 6.951808 6.772162 7.788059 + 29 H 5.951611 5.381090 6.907258 6.420869 7.258118 + 30 H 5.037366 4.537081 6.099614 4.963480 5.636014 + 31 H 4.146091 4.204840 5.203867 3.537836 4.318147 + 32 H 2.160685 2.453152 3.053095 1.092603 1.770254 + 33 C 5.822959 6.611447 6.059125 6.086151 6.998583 + 34 H 6.232397 6.984027 6.338026 6.703759 7.594613 + 35 H 6.166646 7.060680 6.330142 6.228297 7.045811 + 36 H 6.464502 7.169879 6.836345 6.670879 7.637816 + 37 H 4.299480 5.299654 4.496928 4.028225 4.748803 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393297 0.000000 + 23 C 2.393433 1.386595 0.000000 + 24 C 2.763783 2.410086 1.389792 0.000000 + 25 C 2.396929 2.792057 2.411243 1.392572 0.000000 + 26 C 1.395633 2.429346 2.784775 2.405373 1.382913 + 27 H 2.145248 1.080858 2.157379 3.397630 3.872697 + 28 H 3.375439 2.138576 1.081767 2.145501 3.390951 + 29 H 3.845398 3.388067 2.145368 1.081616 2.147372 + 30 H 3.378980 3.873631 3.391484 2.149655 1.081585 + 31 H 2.146119 3.402387 3.867577 3.395962 2.154879 + 32 H 3.702155 4.809682 5.323902 4.931785 3.874147 + 33 C 4.687690 4.615245 5.853050 6.911695 6.957350 + 34 H 5.461280 5.191568 6.300869 7.427755 7.616042 + 35 H 5.278420 5.428594 6.728095 7.702987 7.594083 + 36 H 4.530561 4.323554 5.573130 6.717324 6.848232 + 37 H 4.401305 5.071396 6.321221 6.916922 6.441435 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402681 0.000000 + 28 H 3.866527 2.484341 0.000000 + 29 H 3.383681 4.291378 2.470034 0.000000 + 30 H 2.136778 4.954255 4.284236 2.474742 0.000000 + 31 H 1.083013 4.283741 4.949337 4.290280 2.482692 + 32 H 3.110190 5.512985 6.308647 5.713209 4.012002 + 33 C 5.962750 3.863389 6.165364 7.875318 7.945310 + 34 H 6.737091 4.369149 6.461993 8.321195 8.617350 + 35 H 6.478739 4.756511 7.128246 8.706753 8.533830 + 36 H 5.887092 3.446934 5.823402 7.674724 7.876301 + 37 H 5.221561 4.865303 7.009977 7.946346 7.200319 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.569122 0.000000 + 33 C 6.322929 6.372323 0.000000 + 34 H 7.176802 7.080348 1.091625 0.000000 + 35 H 6.676765 6.578086 1.089328 1.772026 0.000000 + 36 H 6.322432 6.796448 1.093540 1.758795 1.768970 + 37 H 5.128162 4.466500 2.734881 3.523427 2.397470 + 36 37 + 36 H 0.000000 + 37 H 3.465371 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.202605 -0.802983 0.458261 + 2 6 0 2.506214 -0.961313 -1.044109 + 3 8 0 3.589016 -1.470543 -1.311143 + 4 8 0 1.611771 -0.620653 -1.882784 + 5 1 0 0.423525 -0.008893 -1.558741 + 6 1 0 3.145169 -0.585728 0.963745 + 7 7 0 1.219972 0.232139 0.814312 + 8 6 0 1.424892 1.516155 0.531564 + 9 6 0 0.473435 2.489796 0.708010 + 10 1 0 -0.410977 2.252923 1.288471 + 11 8 0 -0.301394 1.835388 -1.158397 + 12 7 0 -0.481273 0.613565 -1.263982 + 13 6 0 0.282635 -0.236767 1.849899 + 14 1 0 -0.718352 -0.366287 1.435121 + 15 1 0 0.230882 0.499751 2.650238 + 16 6 0 0.872284 -1.574764 2.289468 + 17 1 0 0.104374 -2.254669 2.651866 + 18 1 0 1.603355 -1.419838 3.083604 + 19 6 0 1.569270 -2.074024 1.027121 + 20 1 0 2.312846 -2.845490 1.207393 + 21 6 0 -1.666026 0.037816 -0.793796 + 22 6 0 -2.660442 0.808718 -0.195362 + 23 6 0 -3.794003 0.176828 0.292900 + 24 6 0 -3.935009 -1.201432 0.183175 + 25 6 0 -2.937577 -1.960119 -0.424097 + 26 6 0 -1.798871 -1.346352 -0.913059 + 27 1 0 -2.539656 1.880726 -0.128559 + 28 1 0 -4.573628 0.764148 0.759227 + 29 1 0 -4.823228 -1.685629 0.565945 + 30 1 0 -3.050294 -3.031968 -0.514991 + 31 1 0 -1.010932 -1.917490 -1.388318 + 32 1 0 0.832093 -2.458042 0.317980 + 33 6 0 0.711064 3.913055 0.349183 + 34 1 0 0.634337 4.561295 1.224137 + 35 1 0 1.693340 4.049921 -0.101414 + 36 1 0 -0.044378 4.246690 -0.367633 + 37 1 0 2.322670 1.737428 -0.036752 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4930472 0.3309049 0.2695311 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.6319138738 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.6291877764 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.6218861603 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45959 LenP2D= 93923. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.37D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999982 0.000108 -0.003378 -0.005007 Ang= 0.69 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20326827. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 672. + Iteration 1 A*A^-1 deviation from orthogonality is 4.81D-15 for 1382 738. + Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2598. + Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2596 2565. + Error on total polarization charges = 0.04343 + SCF Done: E(RM062X) = -879.404298603 A.U. after 12 cycles + NFock= 12 Conv=0.33D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.58 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45959 LenP2D= 93923. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000462483 -0.000081994 0.000706524 + 2 6 -0.000067080 0.000012791 -0.000719039 + 3 8 0.000001396 -0.000156542 0.000200655 + 4 8 0.000113163 0.000140359 0.000082535 + 5 1 0.000639281 -0.000253819 -0.000168199 + 6 1 0.000096250 -0.000212199 -0.000184383 + 7 7 0.000290907 0.000715892 -0.000778770 + 8 6 0.000019964 -0.001237621 -0.000007984 + 9 6 -0.000449563 0.000509362 0.000732881 + 10 1 -0.000148645 0.000044780 -0.000368253 + 11 8 0.000358586 0.002569128 -0.000082253 + 12 7 -0.000570210 -0.002378697 0.000700694 + 13 6 -0.000111964 -0.000286076 -0.000103681 + 14 1 -0.000168398 0.000132695 -0.000047082 + 15 1 -0.000043145 -0.000057563 0.000100866 + 16 6 -0.000111162 0.000022694 -0.000220270 + 17 1 -0.000003450 0.000053602 0.000012942 + 18 1 0.000017805 0.000014108 -0.000009721 + 19 6 0.000300315 0.000170872 0.000272637 + 20 1 0.000038939 0.000051965 0.000041344 + 21 6 -0.000083385 0.000055254 -0.000081612 + 22 6 0.000181937 -0.000075396 0.000011339 + 23 6 -0.000033430 -0.000072585 0.000046422 + 24 6 -0.000013408 0.000019780 -0.000011708 + 25 6 -0.000117245 0.000044885 -0.000010118 + 26 6 0.000090716 0.000021268 0.000067715 + 27 1 0.000015199 0.000013700 0.000007669 + 28 1 -0.000004812 0.000002467 -0.000002466 + 29 1 -0.000008017 0.000015932 0.000001011 + 30 1 -0.000000697 -0.000006619 0.000010412 + 31 1 0.000031181 -0.000032112 -0.000006410 + 32 1 0.000085468 -0.000041765 -0.000073144 + 33 6 -0.000221684 0.000215397 -0.000025366 + 34 1 0.000328201 -0.000067028 -0.000120767 + 35 1 -0.000149198 0.000016944 -0.000258248 + 36 1 -0.000028627 0.000119735 0.000160515 + 37 1 0.000187293 -0.000003593 0.000123316 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002569128 RMS 0.000424345 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003262259 RMS 0.000411309 + Search for a saddle point. + Step number 39 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 21 24 25 26 27 + 38 39 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.16776 0.00155 0.00176 0.00363 0.00736 + Eigenvalues --- 0.01073 0.01631 0.01693 0.01792 0.01894 + Eigenvalues --- 0.01917 0.02050 0.02233 0.02243 0.02350 + Eigenvalues --- 0.02403 0.02412 0.02625 0.02809 0.02883 + Eigenvalues --- 0.02914 0.03267 0.03589 0.03878 0.04009 + Eigenvalues --- 0.04193 0.04346 0.04672 0.04957 0.05025 + Eigenvalues --- 0.05508 0.05558 0.05663 0.05908 0.06159 + Eigenvalues --- 0.06673 0.06849 0.07173 0.07437 0.08763 + Eigenvalues --- 0.09380 0.09588 0.10463 0.10654 0.10912 + Eigenvalues --- 0.11306 0.11934 0.12061 0.12333 0.12953 + Eigenvalues --- 0.13723 0.14448 0.14767 0.15520 0.15966 + Eigenvalues --- 0.17536 0.18127 0.18858 0.18915 0.19361 + Eigenvalues --- 0.20203 0.21152 0.21796 0.21982 0.22694 + Eigenvalues --- 0.24332 0.24393 0.27199 0.27590 0.27755 + Eigenvalues --- 0.29022 0.30187 0.30567 0.31847 0.32712 + Eigenvalues --- 0.32839 0.32862 0.33163 0.33203 0.33491 + Eigenvalues --- 0.33662 0.33828 0.34132 0.34283 0.34421 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35713 0.35725 + Eigenvalues --- 0.35758 0.36620 0.38081 0.41078 0.42651 + Eigenvalues --- 0.45074 0.45707 0.47158 0.50676 0.52072 + Eigenvalues --- 0.54369 0.63158 0.79073 1.27627 2.83112 + Eigenvectors required to have negative eigenvalues: + R7 R15 R11 R8 D26 + 1 0.39482 0.39414 0.26150 -0.24098 -0.23403 + R9 D24 D39 D28 A2 + 1 -0.22662 -0.20446 -0.19603 -0.17491 -0.15830 + RFO step: Lambda0=2.483721363D-05 Lambda=-2.91300892D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.02877446 RMS(Int)= 0.00145225 + Iteration 2 RMS(Cart)= 0.00200098 RMS(Int)= 0.00000498 + Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000408 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000408 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91187 0.00002 0.00000 0.00104 0.00104 2.91291 + R2 2.06244 -0.00004 0.00000 -0.00004 -0.00004 2.06240 + R3 2.77977 0.00024 0.00000 -0.00074 -0.00074 2.77903 + R4 2.89089 -0.00029 0.00000 -0.00011 -0.00011 2.89077 + R5 2.31681 0.00000 0.00000 -0.00145 -0.00145 2.31537 + R6 2.40482 -0.00081 0.00000 0.00192 0.00192 2.40674 + R7 2.59876 -0.00031 0.00000 -0.04169 -0.04169 2.55707 + R8 2.14881 0.00042 0.00000 0.02532 0.02532 2.17413 + R9 2.51457 -0.00049 0.00000 -0.00230 -0.00230 2.51227 + R10 2.78433 0.00017 0.00000 0.00086 0.00086 2.78519 + R11 2.59408 0.00109 0.00000 0.00314 0.00314 2.59722 + R12 2.05098 0.00006 0.00000 0.00005 0.00005 2.05103 + R13 2.04861 -0.00013 0.00000 -0.00039 -0.00039 2.04822 + R14 2.80985 0.00033 0.00000 0.00076 0.00076 2.81061 + R15 2.34231 0.00259 0.00000 0.00740 0.00740 2.34972 + R16 2.64305 -0.00001 0.00000 -0.00098 -0.00098 2.64208 + R17 2.06213 0.00014 0.00000 -0.00032 -0.00032 2.06181 + R18 2.05770 0.00003 0.00000 0.00006 0.00006 2.05776 + R19 2.88525 0.00002 0.00000 -0.00052 -0.00051 2.88474 + R20 2.05563 -0.00003 0.00000 -0.00008 -0.00008 2.05555 + R21 2.06068 0.00001 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Energy=-1.477918D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.337873 -0.614167 0.281200 + 2 6 0 2.502876 -0.843308 -1.234162 + 3 8 0 3.572615 -1.331712 -1.578152 + 4 8 0 1.523081 -0.573058 -2.001628 + 5 1 0 0.349395 -0.042513 -1.586928 + 6 1 0 3.309924 -0.308891 0.672376 + 7 7 0 1.327777 0.377419 0.680104 + 8 6 0 1.417808 1.652723 0.315556 + 9 6 0 0.420063 2.572797 0.532167 + 10 1 0 -0.385927 2.316649 1.210068 + 11 8 0 -0.475553 1.774541 -1.202523 + 12 7 0 -0.579602 0.535831 -1.231775 + 13 6 0 0.522248 -0.091279 1.821903 + 14 1 0 -0.501507 -0.305276 1.511182 + 15 1 0 0.494409 0.683956 2.586092 + 16 6 0 1.239658 -1.361621 2.271199 + 17 1 0 0.555556 -2.067711 2.736646 + 18 1 0 2.025151 -1.115369 2.986394 + 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1.091373 2.138180 2.485970 3.226901 3.733651 + 7 N 1.470599 2.556451 3.613882 2.851883 2.504598 + 8 C 2.446730 3.131959 4.139586 3.214735 2.763110 + 9 C 3.727965 4.373534 5.444008 4.187262 3.366810 + 10 H 4.107501 4.929986 6.062570 4.723315 3.732229 + 11 O 3.977779 3.965498 5.116402 3.185016 2.032238 + 12 N 3.481846 3.376937 4.566027 2.498716 1.150501 + 13 C 2.437965 3.718597 4.733264 3.981603 3.413559 + 14 H 3.109719 4.105205 5.214981 4.063311 3.223565 + 15 H 3.224285 4.578298 5.556905 4.866768 4.238265 + 16 C 2.392669 3.761904 4.501232 4.354218 4.173459 + 17 H 3.364322 4.588958 5.316185 5.061752 4.778831 + 18 H 2.768948 4.256210 4.824575 5.042473 4.987430 + 19 C 1.529732 2.530699 3.129205 3.274010 3.500663 + 20 H 2.176875 2.945559 3.120967 3.898921 4.389456 + 21 C 4.148365 4.290928 5.478718 3.517478 2.243110 + 22 C 5.161482 5.521967 6.735876 4.809611 3.486599 + 23 C 6.077947 6.535959 7.719934 5.885662 4.628006 + 24 C 6.159196 6.557649 7.657467 5.958671 4.861713 + 25 C 5.344774 5.564411 6.582055 4.976753 4.065914 + 26 C 4.264504 4.318168 5.383110 3.632142 2.690015 + 27 H 5.475926 5.858982 7.081275 5.148064 3.809170 + 28 H 6.960980 7.502889 8.701698 6.869363 5.580171 + 29 H 7.085723 7.535692 8.602245 6.979860 5.922484 + 30 H 5.792736 5.948429 6.839482 5.443092 4.737247 + 31 H 3.870573 3.654380 4.597090 2.985836 2.406782 + 32 H 2.154380 2.622342 3.317823 3.001717 3.125766 + 33 C 4.947721 5.380849 6.348537 5.109921 4.363436 + 34 H 5.597242 6.217616 7.147629 6.074969 5.347261 + 35 H 4.910772 5.139385 5.967254 4.919228 4.420603 + 36 H 5.632624 5.910125 6.934407 5.414971 4.507031 + 37 H 2.591427 2.893022 3.703781 3.059201 2.980245 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.097615 0.000000 + 8 C 2.748701 1.329436 0.000000 + 9 C 4.083514 2.380234 1.374391 0.000000 + 10 H 4.565292 2.641639 2.120002 1.083874 0.000000 + 11 O 4.710178 2.957741 2.429860 2.109144 2.474370 + 12 N 4.412229 2.705268 2.762486 2.874031 3.028435 + 13 C 3.023228 1.473859 2.472377 2.961615 2.645229 + 14 H 3.902642 2.122038 2.991162 3.176644 2.641688 + 15 H 3.546150 2.102679 2.635623 2.791390 2.309572 + 16 C 2.819659 2.358731 3.597575 4.378997 4.159110 + 17 H 3.865385 3.286998 4.521812 5.139300 4.737029 + 18 H 2.766898 2.834382 3.894172 4.711911 4.554929 + 19 C 2.168024 2.344858 3.628417 4.707037 4.770271 + 20 H 2.413541 3.288418 4.498682 5.663986 5.781449 + 21 C 5.156165 3.306266 3.669280 3.574919 3.283648 + 22 C 6.079868 4.048313 4.205868 3.660609 3.051066 + 23 C 7.014997 5.042074 5.392504 4.866209 4.089228 + 24 C 7.155193 5.391559 6.021123 5.770495 5.056855 + 25 C 6.393660 4.864299 5.660588 5.716464 5.202363 + 26 C 5.343375 3.820403 4.545822 4.738699 4.439579 + 27 H 6.287852 4.207528 4.030387 3.174757 2.574000 + 28 H 7.840618 5.818686 6.048731 5.328673 4.448900 + 29 H 8.061508 6.350227 7.023409 6.744034 5.959360 + 30 H 6.830085 5.541923 6.468078 6.661083 6.177477 + 31 H 4.958031 3.802542 4.626596 5.096768 4.990786 + 32 H 3.043504 2.774711 4.035355 4.990035 4.985234 + 33 C 5.151718 3.744543 2.508463 1.487310 2.212542 + 34 H 5.670382 4.359001 3.183120 2.141709 2.569040 + 35 H 4.990988 3.954178 2.629138 2.138725 3.098688 + 36 H 5.982820 4.398601 3.264310 2.124484 2.579690 + 37 H 2.655574 2.050050 1.085360 2.132204 3.082837 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.243416 0.000000 + 13 C 3.691076 3.306401 0.000000 + 14 H 3.419138 2.870083 1.091062 0.000000 + 15 H 4.060025 3.968823 1.088921 1.768010 0.000000 + 16 C 4.984396 4.379596 1.526536 2.173740 2.199759 + 17 H 5.598494 4.880101 2.178107 2.392764 2.756461 + 18 H 5.670284 5.225338 2.159518 3.035869 2.396035 + 19 C 4.858331 4.085272 2.391045 2.888785 3.324393 + 20 H 5.864790 5.091096 3.366902 3.927560 4.191833 + 21 C 2.286112 1.398127 3.287771 2.446142 3.949289 + 22 C 2.745662 2.435769 3.725745 2.786850 4.057876 + 23 C 4.128748 3.687293 4.379977 3.322565 4.669031 + 24 C 4.922392 4.162490 4.636918 3.551882 5.129607 + 25 C 4.680323 3.655657 4.302631 3.304216 5.052046 + 26 C 3.526873 2.387344 3.629102 2.758867 4.491978 + 27 H 2.461477 2.671953 4.035764 3.279230 4.146657 + 28 H 4.801702 4.568599 5.073575 4.071906 5.163246 + 29 H 5.985127 5.243997 5.463061 4.401336 5.887697 + 30 H 5.628383 4.522064 4.953502 4.044386 5.767562 + 31 H 3.829582 2.588494 3.867929 3.229682 4.863923 + 32 H 4.698806 3.711744 2.763381 2.847900 3.822699 + 33 C 2.746089 3.853451 4.433433 4.638762 4.145041 + 34 H 3.753855 4.812363 4.844412 5.129753 4.317820 + 35 H 3.073149 4.153505 4.926770 5.250610 4.755051 + 36 H 2.597338 3.811942 5.007851 4.987986 4.793116 + 37 H 2.851040 3.255125 3.408620 3.979000 3.623716 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087750 0.000000 + 18 H 1.090478 1.768909 0.000000 + 19 C 1.525746 2.194285 2.158083 0.000000 + 20 H 2.203500 2.705858 2.456147 1.086468 0.000000 + 21 C 4.302524 4.495124 5.271733 4.277137 5.315344 + 22 C 4.927874 5.006831 5.814326 5.267713 6.336189 + 23 C 5.367673 5.161704 6.277532 5.870701 6.886409 + 24 C 5.264929 4.851288 6.256244 5.648733 6.559385 + 25 C 4.697456 4.337948 5.766273 4.749633 5.590508 + 26 C 4.176656 4.139171 5.249147 3.965252 4.880942 + 27 H 5.417307 5.632822 6.184046 5.821559 6.907435 + 28 H 6.119251 5.877455 6.945537 6.779423 7.797847 + 29 H 5.956993 5.385387 6.909750 6.434256 7.278178 + 30 H 5.044465 4.542120 6.106153 4.978910 5.662038 + 31 H 4.147249 4.202479 5.206384 3.549399 4.338870 + 32 H 2.161737 2.450561 3.052785 1.092616 1.769551 + 33 C 5.822578 6.610696 6.058973 6.088522 6.996064 + 34 H 6.210883 6.975631 6.301496 6.674958 7.549862 + 35 H 6.182561 7.071897 6.365936 6.229550 7.047855 + 36 H 6.467375 7.163618 6.834063 6.704336 7.671228 + 37 H 4.299510 5.299097 4.499044 4.029573 4.745159 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393445 0.000000 + 23 C 2.394393 1.386772 0.000000 + 24 C 2.765461 2.410308 1.389655 0.000000 + 25 C 2.397821 2.791443 2.410624 1.392597 0.000000 + 26 C 1.395909 2.428550 2.784274 2.405683 1.382964 + 27 H 2.145176 1.080885 2.157209 3.397579 3.872117 + 28 H 3.376176 2.138665 1.081812 2.145356 3.390503 + 29 H 3.847073 3.388388 2.145451 1.081611 2.147639 + 30 H 3.379687 3.873072 3.390998 2.149633 1.081640 + 31 H 2.146200 3.401848 3.867150 3.396072 2.154673 + 32 H 3.722397 4.829485 5.344880 4.953909 3.896246 + 33 C 4.679935 4.607980 5.847929 6.908279 6.953512 + 34 H 5.495537 5.250604 6.368749 7.486448 7.657511 + 35 H 5.212113 5.369534 6.678100 7.654409 7.540943 + 36 H 4.544027 4.305376 5.541872 6.698656 6.850404 + 37 H 4.398203 5.068961 6.320973 6.918898 6.443245 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402121 0.000000 + 28 H 3.866073 2.483840 0.000000 + 29 H 3.384075 4.291346 2.470149 0.000000 + 30 H 2.136748 4.953729 4.283977 2.475033 0.000000 + 31 H 1.083076 4.283565 4.948955 4.290405 2.482138 + 32 H 3.132169 5.531483 6.329044 5.734739 4.031961 + 33 C 5.957580 3.854131 6.160041 7.872743 7.942276 + 34 H 6.765671 4.438145 6.541804 8.385140 8.654512 + 35 H 6.418827 4.695766 7.083347 8.662400 8.482663 + 36 H 5.905917 3.414290 5.773840 7.648617 7.882789 + 37 H 5.221651 4.861369 7.009327 7.949192 7.203044 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.589176 0.000000 + 33 C 6.318665 6.386219 0.000000 + 34 H 7.191363 7.077447 1.091837 0.000000 + 35 H 6.616359 6.572015 1.089436 1.771408 0.000000 + 36 H 6.358143 6.846551 1.092674 1.758899 1.768862 + 37 H 5.128995 4.476404 2.735265 3.460984 2.397730 + 36 37 + 36 H 0.000000 + 37 H 3.527220 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.206262 -0.793985 0.457685 + 2 6 0 2.504881 -0.957170 -1.045728 + 3 8 0 3.573077 -1.494087 -1.313845 + 4 8 0 1.621938 -0.587917 -1.886026 + 5 1 0 0.445998 -0.005989 -1.555093 + 6 1 0 3.151492 -0.570312 0.955285 + 7 7 0 1.221034 0.238003 0.814042 + 8 6 0 1.419747 1.521718 0.531221 + 9 6 0 0.460454 2.490740 0.703567 + 10 1 0 -0.421305 2.252269 1.287017 + 11 8 0 -0.306171 1.837888 -1.149690 + 12 7 0 -0.478258 0.611174 -1.257581 + 13 6 0 0.282170 -0.235501 1.846800 + 14 1 0 -0.717010 -0.368954 1.429373 + 15 1 0 0.224704 0.500864 2.646933 + 16 6 0 0.877700 -1.569256 2.290372 + 17 1 0 0.111785 -2.253282 2.649096 + 18 1 0 1.602538 -1.408852 3.089135 + 19 6 0 1.585754 -2.067832 1.034193 + 20 1 0 2.339286 -2.827132 1.224104 + 21 6 0 -1.662452 0.032934 -0.790590 + 22 6 0 -2.660120 0.799168 -0.191229 + 23 6 0 -3.793515 0.163654 0.293201 + 24 6 0 -3.932251 -1.214335 0.179003 + 25 6 0 -2.931890 -1.968845 -0.428716 + 26 6 0 -1.793211 -1.351413 -0.913256 + 27 1 0 -2.542128 1.871295 -0.120977 + 28 1 0 -4.574977 0.748323 0.759888 + 29 1 0 -4.820406 -1.701326 0.558347 + 30 1 0 -3.042164 -3.040693 -0.523198 + 31 1 0 -1.003621 -1.920040 -1.388930 + 32 1 0 0.857920 -2.469005 0.324877 + 33 6 0 0.692335 3.915040 0.343438 + 34 1 0 0.728616 4.548917 1.231690 + 35 1 0 1.623787 4.036411 -0.208411 + 36 1 0 -0.126818 4.279186 -0.281322 + 37 1 0 2.316928 1.747515 -0.036308 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4926925 0.3314288 0.2696860 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.0817247477 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.0790019745 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.0716733250 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45952 LenP2D= 93914. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.36D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999999 0.000024 -0.000241 -0.001392 Ang= 0.16 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20264403. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1264. + Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1028 940. + Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2582. + Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2514 2164. + Error on total polarization charges = 0.04349 + SCF Done: E(RM062X) = -879.404439909 A.U. after 11 cycles + NFock= 11 Conv=0.84D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45952 LenP2D= 93914. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000018766 -0.000065847 -0.000003395 + 2 6 -0.000001039 0.000125049 -0.000123279 + 3 8 -0.000007427 -0.000073919 0.000070017 + 4 8 0.000065538 -0.000158649 0.000088585 + 5 1 -0.000152010 0.000111433 0.000142973 + 6 1 0.000005866 -0.000045587 -0.000042374 + 7 7 -0.000015214 0.000311696 -0.000205389 + 8 6 0.000012310 -0.000278566 0.000164679 + 9 6 -0.000017252 0.000167878 0.000124922 + 10 1 -0.000051494 0.000006921 -0.000099729 + 11 8 -0.000008690 0.000336586 -0.000131934 + 12 7 0.000104849 -0.000256882 -0.000155642 + 13 6 0.000021080 -0.000089435 0.000020926 + 14 1 -0.000040135 0.000004518 -0.000065422 + 15 1 -0.000039922 -0.000023509 0.000020374 + 16 6 -0.000083856 -0.000029107 -0.000014905 + 17 1 0.000009110 0.000025423 0.000040016 + 18 1 0.000026738 0.000033838 -0.000043852 + 19 6 0.000134465 0.000019426 0.000106943 + 20 1 -0.000014828 -0.000022863 -0.000016462 + 21 6 -0.000005791 -0.000043984 0.000067187 + 22 6 0.000077293 -0.000038886 0.000013170 + 23 6 -0.000007501 -0.000013144 0.000010925 + 24 6 0.000004881 0.000003220 -0.000010646 + 25 6 -0.000053335 0.000010377 -0.000000163 + 26 6 -0.000009141 0.000048966 0.000014730 + 27 1 0.000013573 0.000006712 0.000004399 + 28 1 -0.000001879 0.000005304 -0.000002677 + 29 1 -0.000002822 0.000006841 0.000001027 + 30 1 -0.000005533 0.000000085 0.000004120 + 31 1 0.000023143 -0.000014583 0.000006580 + 32 1 0.000001497 0.000041146 0.000007604 + 33 6 0.000017201 -0.000078546 -0.000025113 + 34 1 0.000041424 0.000011946 0.000018462 + 35 1 -0.000012065 -0.000001032 -0.000036205 + 36 1 -0.000025180 -0.000023729 0.000046390 + 37 1 0.000014913 -0.000019098 0.000003156 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000336586 RMS 0.000083649 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000427463 RMS 0.000073392 + Search for a saddle point. + Step number 40 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 21 23 24 25 27 + 28 30 35 37 38 + 39 40 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.16256 0.00055 0.00176 0.00403 0.00626 + Eigenvalues --- 0.01038 0.01589 0.01693 0.01788 0.01895 + Eigenvalues --- 0.01910 0.02043 0.02196 0.02239 0.02349 + Eigenvalues --- 0.02396 0.02410 0.02629 0.02819 0.02884 + Eigenvalues --- 0.02913 0.03189 0.03589 0.03873 0.04007 + Eigenvalues --- 0.04171 0.04344 0.04669 0.04922 0.05007 + Eigenvalues --- 0.05506 0.05557 0.05659 0.05909 0.06160 + Eigenvalues --- 0.06664 0.06820 0.07170 0.07426 0.08769 + Eigenvalues --- 0.09370 0.09592 0.10463 0.10659 0.10912 + Eigenvalues --- 0.11306 0.11934 0.12061 0.12333 0.12947 + Eigenvalues --- 0.13713 0.14452 0.14770 0.15533 0.15878 + Eigenvalues --- 0.17538 0.18122 0.18865 0.18915 0.19353 + Eigenvalues --- 0.20198 0.21151 0.21792 0.21984 0.22696 + Eigenvalues --- 0.24330 0.24402 0.27197 0.27585 0.27746 + Eigenvalues --- 0.29033 0.30190 0.30559 0.31850 0.32713 + Eigenvalues --- 0.32842 0.32864 0.33163 0.33203 0.33492 + Eigenvalues --- 0.33663 0.33828 0.34132 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35713 0.35725 + Eigenvalues --- 0.35758 0.36620 0.38106 0.41078 0.42652 + Eigenvalues --- 0.45074 0.45709 0.47156 0.50676 0.52079 + Eigenvalues --- 0.54370 0.63151 0.79072 1.27491 2.82962 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 D26 R8 + 1 0.39598 0.37562 0.26368 -0.24434 -0.23265 + R9 D24 D39 D28 A2 + 1 -0.22714 -0.21474 -0.20819 -0.18438 -0.15988 + RFO step: Lambda0=1.453796325D-07 Lambda=-3.19178232D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.02539984 RMS(Int)= 0.00030330 + Iteration 2 RMS(Cart)= 0.00096535 RMS(Int)= 0.00002081 + Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00002081 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91291 -0.00000 0.00000 0.00043 0.00043 2.91334 + R2 2.06240 -0.00002 0.00000 0.00006 0.00006 2.06245 + R3 2.77903 0.00014 0.00000 0.00120 0.00119 2.78022 + R4 2.89077 -0.00003 0.00000 0.00021 0.00021 2.89099 + R5 2.31537 0.00000 0.00000 0.00073 0.00073 2.31609 + R6 2.40674 -0.00008 0.00000 -0.00139 -0.00139 2.40535 + R7 2.55707 0.00006 0.00000 0.01121 0.01121 2.56828 + R8 2.17413 -0.00014 0.00000 -0.00942 -0.00942 2.16471 + R9 2.51227 -0.00026 0.00000 0.00107 0.00107 2.51334 + R10 2.78519 0.00005 0.00000 0.00006 0.00004 2.78523 + R11 2.59722 0.00012 0.00000 -0.00162 -0.00162 2.59561 + R12 2.05103 0.00000 0.00000 0.00014 0.00014 2.05118 + R13 2.04822 -0.00002 0.00000 -0.00013 -0.00013 2.04809 + R14 2.81061 -0.00009 0.00000 -0.00052 -0.00052 2.81009 + R15 2.34972 0.00033 0.00000 -0.00170 -0.00170 2.34802 + R16 2.64208 0.00005 0.00000 0.00024 0.00024 2.64231 + R17 2.06181 0.00005 0.00000 0.00021 0.00021 2.06202 + R18 2.05776 -0.00000 0.00000 -0.00034 -0.00034 2.05743 + R19 2.88474 -0.00006 0.00000 -0.00104 -0.00104 2.88370 + R20 2.05555 -0.00001 0.00000 -0.00005 -0.00005 2.05550 + R21 2.06070 -0.00000 0.00000 0.00027 0.00027 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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.334545 -0.615911 0.273638 + 2 6 0 2.484457 -0.868137 -1.239857 + 3 8 0 3.538416 -1.394164 -1.578415 + 4 8 0 1.513158 -0.575551 -2.008707 + 5 1 0 0.337454 -0.035145 -1.593056 + 6 1 0 3.307634 -0.288863 0.644176 + 7 7 0 1.317050 0.368859 0.672939 + 8 6 0 1.410378 1.647572 0.319258 + 9 6 0 0.418180 2.570903 0.541974 + 10 1 0 -0.393956 2.312808 1.211638 + 11 8 0 -0.481056 1.781224 -1.213547 + 12 7 0 -0.586735 0.543538 -1.242047 + 13 6 0 0.514731 -0.107961 1.813661 + 14 1 0 -0.497892 -0.361299 1.495738 + 15 1 0 0.453342 0.675965 2.566692 + 16 6 0 1.268360 -1.347935 2.286043 + 17 1 0 0.608192 -2.060240 2.775876 + 18 1 0 2.054589 -1.063182 2.986194 + 19 6 0 1.885846 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4.969500 4.060098 + 26 C 4.267767 4.301976 5.353348 3.625528 2.684330 + 27 H 5.479671 5.860085 7.083750 5.147777 3.802706 + 28 H 6.962809 7.495079 8.687009 6.866112 5.573235 + 29 H 7.086433 7.518125 8.567960 6.973148 5.915688 + 30 H 5.793620 5.925105 6.793460 5.434646 4.732297 + 31 H 3.872929 3.633666 4.559752 2.977289 2.402905 + 32 H 2.155496 2.621573 3.276924 3.045431 3.190579 + 33 C 4.945925 5.400745 6.387693 5.119278 4.365882 + 34 H 5.592418 6.234789 7.183919 6.082508 5.349797 + 35 H 4.908108 5.161345 6.013977 4.926229 4.419710 + 36 H 5.634708 5.933271 6.975881 5.429690 4.513166 + 37 H 2.586259 2.916516 3.747833 3.068184 2.984169 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.096628 0.000000 + 8 C 2.730372 1.330002 0.000000 + 9 C 4.066651 2.382041 1.373536 0.000000 + 10 H 4.559877 2.645123 2.120025 1.083803 0.000000 + 11 O 4.700060 2.964252 2.438212 2.124635 2.484289 + 12 N 4.406454 2.705934 2.764964 2.881457 3.031180 + 13 C 3.033270 1.473879 2.473321 2.966955 2.654857 + 14 H 3.900311 2.122296 3.010176 3.216623 2.691164 + 15 H 3.574065 2.103950 2.628858 2.773357 2.287650 + 16 C 2.824180 2.356238 3.586289 4.372856 4.161572 + 17 H 3.868967 3.290190 4.519551 5.145281 4.751283 + 18 H 2.766720 2.818840 3.856908 4.675321 4.532299 + 19 C 2.167476 2.348155 3.629549 4.714455 4.782456 + 20 H 2.409259 3.288726 4.491730 5.662528 5.787443 + 21 C 5.155902 3.302136 3.666809 3.577767 3.281875 + 22 C 6.078396 4.043878 4.201333 3.660810 3.046308 + 23 C 7.016945 5.034933 5.385446 4.863363 4.081492 + 24 C 7.160843 5.382011 6.012947 5.766899 5.048739 + 25 C 6.400653 4.854271 5.653376 5.714280 5.195953 + 26 C 5.347188 3.811947 4.540687 4.738880 4.435662 + 27 H 6.282387 4.205461 4.027155 3.176078 2.570627 + 28 H 7.841780 5.812024 6.041359 5.324936 4.440426 + 29 H 8.068772 6.339971 7.014343 6.739307 5.950270 + 30 H 6.839487 5.530784 6.460326 6.658310 6.170719 + 31 H 4.961300 3.793328 4.621911 5.097348 4.987688 + 32 H 3.042575 2.785701 4.055355 5.020296 5.015367 + 33 C 5.127055 3.745888 2.508195 1.487035 2.211912 + 34 H 5.643693 4.360138 3.181291 2.141591 2.573556 + 35 H 4.962377 3.955955 2.630654 2.139001 3.098741 + 36 H 5.961737 4.400270 3.265209 2.123954 2.572894 + 37 H 2.623269 2.049249 1.085435 2.131210 3.082581 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.242517 0.000000 + 13 C 3.704673 3.312858 0.000000 + 14 H 3.454115 2.884803 1.091174 0.000000 + 15 H 4.047827 3.950417 1.088744 1.768532 0.000000 + 16 C 5.009912 4.412082 1.525987 2.172022 2.199816 + 17 H 5.644361 4.934696 2.178529 2.397619 2.748555 + 18 H 5.670800 5.237954 2.158343 3.037970 2.400960 + 19 C 4.893425 4.127751 2.388439 2.872861 3.327576 + 20 H 5.895932 5.133510 3.365477 3.913339 4.198173 + 21 C 2.286609 1.398251 3.289303 2.453528 3.920464 + 22 C 2.746458 2.435253 3.728236 2.811918 4.022430 + 23 C 4.129473 3.686752 4.377640 3.334740 4.629265 + 24 C 4.922581 4.161808 4.629455 3.540541 5.090944 + 25 C 4.680320 3.655372 4.293248 3.276077 5.018303 + 26 C 3.526556 2.387128 3.622871 2.735177 4.462980 + 27 H 2.462333 2.671134 4.042183 3.318975 4.113844 + 28 H 4.802779 4.568109 5.072155 4.091521 5.122743 + 29 H 5.985373 5.243325 5.454032 4.387094 5.848552 + 30 H 5.628251 4.521901 4.941181 4.005463 5.735875 + 31 H 3.828683 2.588375 3.859643 3.195847 4.840421 + 32 H 4.759467 3.779623 2.758653 2.825521 3.819280 + 33 C 2.756709 3.858524 4.438745 4.680410 4.129928 + 34 H 3.767607 4.819776 4.850801 5.176865 4.306942 + 35 H 3.074940 4.152669 4.932039 5.285176 4.747589 + 36 H 2.608783 3.819399 5.012312 5.030263 4.769031 + 37 H 2.857543 3.258044 3.407708 3.992135 3.621007 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087722 0.000000 + 18 H 1.090619 1.769300 0.000000 + 19 C 1.525473 2.195433 2.157339 0.000000 + 20 H 2.203652 2.705416 2.457884 1.086344 0.000000 + 21 C 4.341981 4.562031 5.295914 4.321850 5.364418 + 22 C 4.962242 5.069295 5.832469 5.305556 6.377720 + 23 C 5.403658 5.227937 6.303806 5.906970 6.930561 + 24 C 5.305996 4.925243 6.295220 5.687144 6.611281 + 25 C 4.743092 4.417469 5.811704 4.793262 5.650527 + 26 C 4.221841 4.215000 5.287451 4.013572 4.940894 + 27 H 5.444783 5.685692 6.190592 5.854772 6.940932 + 28 H 6.150736 5.937104 6.966885 6.811755 7.837100 + 29 H 5.996512 5.456417 6.951808 6.469724 7.329429 + 30 H 5.090167 4.620635 6.158661 5.021003 5.726110 + 31 H 4.190824 4.273239 5.245969 3.599640 4.403791 + 32 H 2.161715 2.453937 3.053031 1.092701 1.768860 + 33 C 5.812203 6.612998 6.013312 6.093125 6.989167 + 34 H 6.192983 6.968052 6.246009 6.671406 7.532221 + 35 H 6.170609 7.071531 6.318942 6.231852 7.037705 + 36 H 6.464745 7.176874 6.796376 6.718626 7.676222 + 37 H 4.283199 5.291454 4.454371 4.025918 4.731063 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393214 0.000000 + 23 C 2.393909 1.386720 0.000000 + 24 C 2.764658 2.410161 1.389702 0.000000 + 25 C 2.397387 2.791588 2.410837 1.392524 0.000000 + 26 C 1.395748 2.428782 2.784525 2.405599 1.383037 + 27 H 2.145007 1.080923 2.157390 3.397639 3.872299 + 28 H 3.375789 2.138699 1.081788 2.145403 3.390634 + 29 H 3.846277 3.388195 2.145362 1.081619 2.147509 + 30 H 3.379335 3.873199 3.391165 2.149596 1.081621 + 31 H 2.146280 3.402089 3.867490 3.396183 2.154973 + 32 H 3.789093 4.886965 5.395071 5.000241 3.947615 + 33 C 4.682195 4.608136 5.845833 6.905725 6.952222 + 34 H 5.501388 5.256405 6.372146 7.488112 7.659137 + 35 H 5.209469 5.365094 6.672422 7.648532 7.536115 + 36 H 4.547592 4.304399 5.538315 6.696123 6.850852 + 37 H 4.397176 5.065833 6.315728 6.912811 6.438186 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402237 0.000000 + 28 H 3.866301 2.484256 0.000000 + 29 H 3.383990 4.291402 2.470015 0.000000 + 30 H 2.136824 4.953897 4.284037 2.474917 0.000000 + 31 H 1.083167 4.283601 4.949274 4.290549 2.482537 + 32 H 3.198242 5.586769 6.374913 5.773617 4.074150 + 33 C 5.958052 3.854917 6.157135 7.869242 7.940584 + 34 H 6.768581 4.446174 6.545222 8.385849 8.655014 + 35 H 6.415151 4.691322 7.077246 8.655968 8.477730 + 36 H 5.908959 3.412112 5.768038 7.644811 7.883494 + 37 H 5.218419 4.858896 7.003599 7.942247 7.197523 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.658852 0.000000 + 33 C 6.319494 6.417739 0.000000 + 34 H 7.193346 7.100387 1.092011 0.000000 + 35 H 6.613110 6.601008 1.089439 1.771489 0.000000 + 36 H 6.362957 6.890197 1.092641 1.758623 1.769035 + 37 H 5.126142 4.494426 2.734464 3.456085 2.398659 + 36 37 + 36 H 0.000000 + 37 H 3.530619 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.220798 -0.759471 0.443676 + 2 6 0 2.496999 -0.948126 -1.061277 + 3 8 0 3.553292 -1.508252 -1.330830 + 4 8 0 1.613757 -0.573509 -1.897761 + 5 1 0 0.429941 0.003276 -1.561632 + 6 1 0 3.169442 -0.497446 0.915454 + 7 7 0 1.215420 0.253781 0.800110 + 8 6 0 1.396817 1.541518 0.521300 + 9 6 0 0.430023 2.500443 0.701222 + 10 1 0 -0.450419 2.251141 1.281997 + 11 8 0 -0.339078 1.837546 -1.165090 + 12 7 0 -0.496070 0.609082 -1.265475 + 13 6 0 0.292120 -0.236096 1.839273 + 14 1 0 -0.697415 -0.425107 1.420042 + 15 1 0 0.196801 0.514080 2.622544 + 16 6 0 0.944190 -1.531674 2.313531 + 17 1 0 0.211364 -2.233170 2.705968 + 18 1 0 1.674988 -1.318108 3.094412 + 19 6 0 1.652309 -2.038568 1.061056 + 20 1 0 2.434472 -2.765969 1.259180 + 21 6 0 -1.669355 0.016118 -0.789132 + 22 6 0 -2.672426 0.770933 -0.184857 + 23 6 0 -3.793789 0.121774 0.309239 + 24 6 0 -3.914775 -1.258291 0.199456 + 25 6 0 -2.908619 -2.001300 -0.412681 + 26 6 0 -1.781428 -1.370160 -0.906540 + 27 1 0 -2.567689 1.844692 -0.118036 + 28 1 0 -4.579638 0.697105 0.780092 + 29 1 0 -4.793774 -1.755962 0.586217 + 30 1 0 -3.005019 -3.074833 -0.502887 + 31 1 0 -0.986633 -1.929585 -1.384657 + 32 1 0 0.929772 -2.484122 0.373004 + 33 6 0 0.643760 3.927158 0.340565 + 34 1 0 0.684843 4.560168 1.229440 + 35 1 0 1.566844 4.058998 -0.222826 + 36 1 0 -0.187086 4.284226 -0.272675 + 37 1 0 2.290249 1.778745 -0.047622 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4899112 0.3310994 0.2697028 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1531.9885762271 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1531.9858529586 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1531.9785198093 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45946 LenP2D= 93863. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.38D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999976 0.002486 -0.003007 -0.005789 Ang= 0.80 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20404992. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2599. + Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 969 950. + Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2599. + Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 896 340. + Error on total polarization charges = 0.04345 + SCF Done: E(RM062X) = -879.404426352 A.U. after 11 cycles + NFock= 11 Conv=0.87D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45946 LenP2D= 93863. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000144655 0.000215502 -0.000079849 + 2 6 0.000009645 -0.000205358 0.000067174 + 3 8 -0.000001016 0.000119779 -0.000078123 + 4 8 -0.000006446 -0.000185492 0.000225806 + 5 1 0.000328931 -0.000162361 -0.000385657 + 6 1 0.000016428 -0.000074581 0.000057319 + 7 7 -0.000120881 -0.000306185 -0.000014046 + 8 6 -0.000245010 0.000425710 -0.000138876 + 9 6 0.000031824 -0.000106922 -0.000291674 + 10 1 -0.000046408 -0.000055237 -0.000056509 + 11 8 0.000168424 -0.000639941 0.000403690 + 12 7 -0.000316060 0.000791507 0.000219364 + 13 6 0.000122088 -0.000013007 0.000036244 + 14 1 -0.000115324 -0.000015664 -0.000105354 + 15 1 0.000016900 0.000026983 -0.000001709 + 16 6 -0.000011433 -0.000061720 0.000026828 + 17 1 -0.000024556 -0.000009805 -0.000021302 + 18 1 -0.000039360 0.000017602 0.000030150 + 19 6 -0.000014828 -0.000052463 0.000044481 + 20 1 0.000009377 -0.000016801 -0.000002346 + 21 6 0.000055216 -0.000025705 -0.000003245 + 22 6 -0.000002006 0.000043772 0.000101137 + 23 6 0.000018759 0.000041775 -0.000008467 + 24 6 0.000015357 -0.000008961 -0.000018689 + 25 6 0.000007184 -0.000011168 -0.000015840 + 26 6 0.000000004 -0.000034728 -0.000037654 + 27 1 -0.000019913 -0.000004323 -0.000013757 + 28 1 0.000002556 0.000008878 -0.000005149 + 29 1 -0.000004534 0.000009158 -0.000002543 + 30 1 -0.000002711 0.000007836 -0.000000367 + 31 1 0.000015534 -0.000001996 0.000019894 + 32 1 -0.000050113 0.000066533 -0.000029938 + 33 6 -0.000012541 0.000141581 0.000102163 + 34 1 0.000046332 0.000028130 -0.000038541 + 35 1 -0.000010541 -0.000020120 -0.000007065 + 36 1 0.000035621 0.000033207 -0.000005825 + 37 1 -0.000001158 0.000034585 0.000028275 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000791507 RMS 0.000149964 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003021260 RMS 0.000361285 + Search for a saddle point. + Step number 41 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 + Eigenvalues --- -0.16255 0.00055 0.00176 0.00403 0.00626 + Eigenvalues --- 0.01038 0.01589 0.01693 0.01788 0.01895 + Eigenvalues --- 0.01910 0.02043 0.02196 0.02239 0.02349 + Eigenvalues --- 0.02396 0.02410 0.02629 0.02819 0.02884 + Eigenvalues --- 0.02913 0.03189 0.03589 0.03874 0.04007 + Eigenvalues --- 0.04172 0.04344 0.04669 0.04923 0.05008 + Eigenvalues --- 0.05506 0.05557 0.05659 0.05909 0.06160 + Eigenvalues --- 0.06665 0.06820 0.07170 0.07426 0.08769 + Eigenvalues --- 0.09370 0.09592 0.10463 0.10652 0.10912 + Eigenvalues --- 0.11306 0.11934 0.12061 0.12333 0.12947 + Eigenvalues --- 0.13714 0.14451 0.14771 0.15529 0.15878 + Eigenvalues --- 0.17534 0.18123 0.18842 0.18914 0.19352 + Eigenvalues --- 0.20208 0.21151 0.21799 0.21986 0.22707 + Eigenvalues --- 0.24340 0.24439 0.27224 0.27595 0.27747 + Eigenvalues --- 0.29040 0.30197 0.30572 0.31851 0.32713 + Eigenvalues --- 0.32844 0.32866 0.33164 0.33203 0.33492 + Eigenvalues --- 0.33662 0.33829 0.34133 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35713 0.35725 + Eigenvalues --- 0.35758 0.36620 0.38107 0.41078 0.42652 + Eigenvalues --- 0.45074 0.45709 0.47156 0.50676 0.52078 + Eigenvalues --- 0.54370 0.63152 0.79072 1.27473 2.82958 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 D26 R8 + 1 -0.39598 -0.37564 -0.26368 0.24393 0.23266 + R9 D24 D39 D28 A2 + 1 0.22713 0.21480 0.20839 0.18467 0.15976 + RFO step: Lambda0=5.150281268D-06 Lambda=-7.59282140D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.03900786 RMS(Int)= 0.00066642 + Iteration 2 RMS(Cart)= 0.00230468 RMS(Int)= 0.00005049 + Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00005049 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005049 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91334 -0.00041 0.00000 -0.00167 -0.00167 2.91167 + R2 2.06245 0.00001 0.00000 -0.00019 -0.00019 2.06226 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5.956713 4.864420 + 25 C 5.338921 5.569809 6.598103 4.974839 4.067728 + 26 C 4.259008 4.322894 5.396283 3.630421 2.691740 + 27 H 5.464080 5.853056 7.074227 5.147116 3.813574 + 28 H 6.949074 7.500232 8.702814 6.867636 5.583938 + 29 H 7.077370 7.538708 8.615090 6.977797 5.925044 + 30 H 5.789045 5.956611 6.861370 5.441184 4.738307 + 31 H 3.867706 3.662289 4.615414 2.984041 2.406677 + 32 H 2.152875 2.619838 3.337693 2.974272 3.090254 + 33 C 4.949735 5.377808 6.333400 5.118330 4.371695 + 34 H 5.591829 6.206886 7.122495 6.078458 5.354055 + 35 H 4.914257 5.132383 5.946543 4.921517 4.419381 + 36 H 5.640818 5.918550 6.932400 5.435665 4.527301 + 37 H 2.595188 2.888444 3.686106 3.066766 2.983217 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.099553 0.000000 + 8 C 2.757755 1.329828 0.000000 + 9 C 4.091055 2.379449 1.374066 0.000000 + 10 H 4.568467 2.639759 2.119498 1.083912 0.000000 + 11 O 4.712849 2.952308 2.427141 2.108454 2.472203 + 12 N 4.410915 2.699179 2.760408 2.873111 3.025005 + 13 C 3.018241 1.474129 2.471592 2.958877 2.640993 + 14 H 3.903947 2.121745 2.983156 3.159327 2.618239 + 15 H 3.532313 2.102433 2.636698 2.797544 2.320305 + 16 C 2.817658 2.360877 3.602412 4.380797 4.157539 + 17 H 3.863890 3.285820 4.522117 5.135068 4.729075 + 18 H 2.767179 2.843178 3.910094 4.726402 4.564990 + 19 C 2.168202 2.343530 3.628558 4.703745 4.764127 + 20 H 2.416237 3.289250 4.502894 5.664925 5.778749 + 21 C 5.149938 3.299068 3.665840 3.571462 3.276728 + 22 C 6.070147 4.037425 4.198062 3.652329 3.038396 + 23 C 7.002895 5.032218 5.385419 4.858374 4.077357 + 24 C 7.143556 5.385066 6.017261 5.765675 5.048498 + 25 C 6.384713 4.861079 5.659922 5.714632 5.197152 + 26 C 5.337180 3.817501 4.545952 4.737937 4.435461 + 27 H 6.278710 4.194752 4.019752 3.163067 2.557522 + 28 H 7.827080 5.807430 6.039795 5.318866 4.435176 + 29 H 8.048741 6.344065 7.019536 6.739044 5.951028 + 30 H 6.821831 5.541083 6.469245 6.660667 6.173800 + 31 H 4.954424 3.802577 4.629269 5.098163 4.988900 + 32 H 3.043244 2.766987 4.025399 4.975008 4.968277 + 33 C 5.163029 3.744279 2.508344 1.487377 2.212798 + 34 H 5.670510 4.353961 3.176589 2.142104 2.575896 + 35 H 5.008911 3.954622 2.629845 2.138265 3.098660 + 36 H 5.999801 4.402265 3.269391 2.124607 2.573853 + 37 H 2.670481 2.050828 1.085366 2.132083 3.082575 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.242948 0.000000 + 13 C 3.686313 3.301315 0.000000 + 14 H 3.406391 2.863775 1.091170 0.000000 + 15 H 4.067463 3.975000 1.089052 1.767686 0.000000 + 16 C 4.973028 4.362160 1.526553 2.174565 2.199471 + 17 H 5.577741 4.852693 2.177430 2.389927 2.759880 + 18 H 5.669930 5.216354 2.159822 3.034683 2.393333 + 19 C 4.841234 4.062882 2.391556 2.896240 3.322061 + 20 H 5.848904 5.068126 3.367554 3.934409 4.188990 + 21 C 2.285560 1.398499 3.279782 2.437287 3.954954 + 22 C 2.745314 2.436272 3.711970 2.764205 4.060046 + 23 C 4.128442 3.687824 4.366723 3.303699 4.670895 + 24 C 4.921993 4.162911 4.628355 3.545829 5.134014 + 25 C 4.679863 3.655964 4.298922 3.309814 5.058927 + 26 C 3.526325 2.387522 3.626214 2.765254 4.499334 + 27 H 2.461340 2.672504 4.019993 3.250655 4.146709 + 28 H 4.801458 4.569138 5.058311 4.048691 5.162895 + 29 H 5.984750 5.244420 5.454896 4.396523 5.891626 + 30 H 5.627942 4.522330 4.953021 4.056706 5.775327 + 31 H 3.829016 2.588437 3.868797 3.243578 4.871538 + 32 H 4.667819 3.676232 2.763138 2.856437 3.821926 + 33 C 2.749182 3.855769 4.430468 4.620573 4.149240 + 34 H 3.760575 4.816920 4.839365 5.111445 4.319080 + 35 H 3.063826 4.145765 4.926020 5.234401 4.761298 + 36 H 2.612083 3.824461 5.004531 4.968498 4.796488 + 37 H 2.848441 3.253660 3.408487 3.973923 3.622492 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087766 0.000000 + 18 H 1.090409 1.768971 0.000000 + 19 C 1.525679 2.193758 2.158344 0.000000 + 20 H 2.204087 2.706772 2.456740 1.086543 0.000000 + 21 C 4.277602 4.457714 5.253098 4.250995 5.286951 + 22 C 4.900422 4.966681 5.792870 5.241312 6.308036 + 23 C 5.337325 5.117001 6.249882 5.843997 6.855934 + 24 C 5.234124 4.804388 6.225077 5.622659 6.526800 + 25 C 4.668573 4.292651 5.736780 4.724094 5.556936 + 26 C 4.150390 4.098523 5.225583 3.938844 4.848644 + 27 H 5.392685 5.597087 6.167084 5.796763 6.882407 + 28 H 6.089063 5.833873 6.917534 6.753174 7.768179 + 29 H 5.926243 5.338944 6.876141 6.409262 7.245493 + 30 H 5.017507 4.499203 6.075393 4.955913 5.628232 + 31 H 4.124480 4.166923 5.185121 3.524320 4.306031 + 32 H 2.160964 2.448652 3.052354 1.092627 1.770257 + 33 C 5.825939 6.607657 6.076812 6.086764 6.999669 + 34 H 6.213007 6.974618 6.316569 6.670289 7.549999 + 35 H 6.190252 7.072879 6.391364 6.229854 7.055139 + 36 H 6.467965 7.154962 6.847815 6.703940 7.675634 + 37 H 4.306471 5.301902 4.517829 4.032112 4.752697 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393470 0.000000 + 23 C 2.394498 1.386771 0.000000 + 24 C 2.765508 2.410240 1.389646 0.000000 + 25 C 2.397845 2.791367 2.410633 1.392588 0.000000 + 26 C 1.395857 2.428453 2.784285 2.405680 1.382991 + 27 H 2.145212 1.080864 2.157088 3.397440 3.872019 + 28 H 3.376279 2.138692 1.081818 2.145382 3.390530 + 29 H 3.847120 3.388325 2.145421 1.081612 2.147631 + 30 H 3.379717 3.872996 3.390982 2.149596 1.081639 + 31 H 2.146126 3.401762 3.867157 3.396053 2.154674 + 32 H 3.685507 4.794535 5.312942 4.925291 3.867632 + 33 C 4.679358 4.602969 5.842288 6.905060 6.953196 + 34 H 5.499880 5.253956 6.372010 7.490563 7.662275 + 35 H 5.203197 5.357292 6.666374 7.645082 7.533992 + 36 H 4.549489 4.302695 5.536013 6.696114 6.853237 + 37 H 4.395922 5.062825 6.315374 6.916218 6.443549 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402041 0.000000 + 28 H 3.866091 2.483708 0.000000 + 29 H 3.384080 4.291193 2.470156 0.000000 + 30 H 2.136814 4.953630 4.283975 2.474981 0.000000 + 31 H 1.083070 4.283520 4.948970 4.290394 2.482201 + 32 H 3.097053 5.497154 6.298241 5.709749 4.009797 + 33 C 5.958725 3.846254 6.152062 7.868966 7.943030 + 34 H 6.770381 4.440660 6.544191 8.389168 8.659589 + 35 H 6.412497 4.680833 7.070120 8.653046 8.477101 + 36 H 5.912686 3.407628 5.763262 7.644255 7.886782 + 37 H 5.222670 4.852617 7.001912 7.946464 7.205115 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.554413 0.000000 + 33 C 6.321864 6.371229 0.000000 + 34 H 7.195947 7.062227 1.091914 0.000000 + 35 H 6.612149 6.556083 1.089459 1.771175 0.000000 + 36 H 6.368754 6.832892 1.092513 1.759035 1.768953 + 37 H 5.132512 4.468193 2.735618 3.451238 2.398962 + 36 37 + 36 H 0.000000 + 37 H 3.536376 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.196608 -0.806931 0.467845 + 2 6 0 2.509989 -0.964215 -1.032517 + 3 8 0 3.586649 -1.485956 -1.295553 + 4 8 0 1.627438 -0.605546 -1.878443 + 5 1 0 0.458558 -0.017198 -1.554474 + 6 1 0 3.137976 -0.599265 0.979349 + 7 7 0 1.217260 0.233068 0.817516 + 8 6 0 1.425042 1.516020 0.535907 + 9 6 0 0.469009 2.488859 0.702164 + 10 1 0 -0.417725 2.253431 1.279349 + 11 8 0 -0.288156 1.834438 -1.153642 + 12 7 0 -0.465699 0.608759 -1.259037 + 13 6 0 0.270619 -0.232222 1.847290 + 14 1 0 -0.731381 -0.341621 1.429345 + 15 1 0 0.227821 0.498742 2.653449 + 16 6 0 0.839694 -1.580778 2.280782 + 17 1 0 0.058244 -2.255753 2.622804 + 18 1 0 1.558327 -1.442389 3.089119 + 19 6 0 1.552053 -2.077018 1.026195 + 20 1 0 2.291841 -2.850288 1.214193 + 21 6 0 -1.654796 0.038116 -0.794048 + 22 6 0 -2.648184 0.810419 -0.195310 + 23 6 0 -3.786631 0.182182 0.286759 + 24 6 0 -3.934636 -1.194671 0.170629 + 25 6 0 -2.938377 -1.955362 -0.436099 + 26 6 0 -1.794556 -1.345202 -0.917806 + 27 1 0 -2.523279 1.881670 -0.123988 + 28 1 0 -4.564780 0.771673 0.752931 + 29 1 0 -4.826746 -1.675984 0.547938 + 30 1 0 -3.055815 -3.026337 -0.531822 + 31 1 0 -1.007415 -1.918892 -1.391439 + 32 1 0 0.824064 -2.457605 0.305765 + 33 6 0 0.709357 3.912472 0.344605 + 34 1 0 0.761716 4.543006 1.234528 + 35 1 0 1.635950 4.026987 -0.216851 + 36 1 0 -0.113109 4.286197 -0.269777 + 37 1 0 2.326222 1.737334 -0.027046 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4938838 0.3321861 0.2700409 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1534.0261904959 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1534.0234675997 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1534.0161473171 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45974 LenP2D= 93984. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.34D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999950 -0.002740 0.005082 0.008188 Ang= -1.15 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20358075. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1244. + Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1891 667. + Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 2574. + Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1342 1266. + Error on total polarization charges = 0.04342 + SCF Done: E(RM062X) = -879.404426366 A.U. after 12 cycles + NFock= 12 Conv=0.66D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.59 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45974 LenP2D= 93984. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000343405 -0.000223428 0.000106649 + 2 6 0.000245024 0.000527083 -0.000238268 + 3 8 -0.000032136 -0.000240417 0.000138377 + 4 8 -0.000280611 -0.000063673 -0.000104900 + 5 1 -0.000063640 0.000227868 0.000345437 + 6 1 -0.000015273 0.000105038 -0.000066093 + 7 7 0.000240776 0.000156900 0.000144928 + 8 6 0.000210672 -0.000433573 0.000100710 + 9 6 0.000161551 0.000206557 0.000474648 + 10 1 0.000019860 0.000085846 0.000004926 + 11 8 -0.000236118 0.000685106 -0.000468403 + 12 7 0.000186756 -0.000886859 -0.000280295 + 13 6 -0.000227327 0.000070046 -0.000093932 + 14 1 0.000164876 -0.000028464 0.000118110 + 15 1 -0.000054625 -0.000039714 0.000009243 + 16 6 -0.000033659 0.000002069 -0.000025285 + 17 1 0.000056658 0.000009085 0.000080302 + 18 1 0.000051315 0.000023113 -0.000052148 + 19 6 0.000069160 0.000083076 -0.000017662 + 20 1 -0.000040598 -0.000003569 0.000022631 + 21 6 -0.000085031 0.000044104 -0.000038836 + 22 6 0.000004177 -0.000021399 -0.000125604 + 23 6 -0.000019569 -0.000031497 0.000005496 + 24 6 -0.000015113 0.000021214 0.000015111 + 25 6 -0.000008654 0.000010293 0.000015888 + 26 6 0.000015606 0.000024515 0.000061061 + 27 1 0.000024057 0.000009803 0.000000171 + 28 1 -0.000003063 0.000000547 -0.000004693 + 29 1 -0.000001978 0.000002283 -0.000000757 + 30 1 0.000000854 -0.000003135 0.000009405 + 31 1 -0.000035368 -0.000005050 -0.000042077 + 32 1 0.000058305 -0.000070647 0.000021922 + 33 6 0.000017256 -0.000184550 -0.000147085 + 34 1 -0.000034214 -0.000032724 0.000030466 + 35 1 0.000005268 0.000018738 -0.000028334 + 36 1 -0.000035298 -0.000012156 0.000012252 + 37 1 0.000033509 -0.000032429 0.000016637 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000886859 RMS 0.000177162 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004150140 RMS 0.000482376 + Search for a saddle point. + Step number 42 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 21 23 24 25 26 + 27 28 30 32 37 + 38 39 40 41 42 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 + Eigenvalues --- -0.15984 0.00102 0.00174 0.00369 0.00497 + Eigenvalues --- 0.01013 0.01495 0.01692 0.01786 0.01866 + Eigenvalues --- 0.01893 0.02029 0.02180 0.02245 0.02346 + Eigenvalues --- 0.02396 0.02409 0.02621 0.02784 0.02885 + Eigenvalues --- 0.02912 0.03073 0.03620 0.03878 0.04004 + Eigenvalues --- 0.04167 0.04342 0.04665 0.04924 0.05010 + Eigenvalues --- 0.05506 0.05559 0.05665 0.05918 0.06162 + Eigenvalues --- 0.06667 0.06836 0.07155 0.07410 0.08823 + Eigenvalues --- 0.09377 0.09599 0.10463 0.10660 0.10913 + Eigenvalues --- 0.11306 0.11934 0.12061 0.12333 0.12946 + Eigenvalues --- 0.13716 0.14453 0.14770 0.15532 0.15882 + Eigenvalues --- 0.17537 0.18124 0.18864 0.18915 0.19355 + Eigenvalues --- 0.20191 0.21149 0.21786 0.21979 0.22691 + Eigenvalues --- 0.24328 0.24377 0.27181 0.27579 0.27744 + Eigenvalues --- 0.29034 0.30190 0.30553 0.31854 0.32713 + Eigenvalues --- 0.32842 0.32865 0.33164 0.33204 0.33492 + Eigenvalues --- 0.33666 0.33828 0.34132 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35528 0.35570 0.35713 0.35725 + Eigenvalues --- 0.35758 0.36621 0.38143 0.41078 0.42651 + Eigenvalues --- 0.45072 0.45707 0.47152 0.50676 0.52090 + Eigenvalues --- 0.54369 0.63157 0.79072 1.27649 2.83748 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 D26 R8 + 1 0.39377 0.37543 0.26244 -0.24353 -0.23667 + R9 D39 D24 D28 A2 + 1 -0.22597 -0.20921 -0.20821 -0.18481 -0.15999 + RFO step: Lambda0=1.709217251D-05 Lambda=-6.26328967D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.02099908 RMS(Int)= 0.00019381 + Iteration 2 RMS(Cart)= 0.00049769 RMS(Int)= 0.00001456 + Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001456 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91167 0.00062 0.00000 0.00122 0.00122 2.91289 + R2 2.06226 -0.00001 0.00000 0.00007 0.00007 2.06233 + R3 2.77924 -0.00015 0.00000 0.00044 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4.971359 4.063734 + 26 C 4.266199 4.315223 5.379696 3.627154 2.687867 + 27 H 5.473340 5.857291 7.079806 5.147790 3.807641 + 28 H 6.958808 7.499769 8.698277 6.866798 5.578111 + 29 H 7.085812 7.531844 8.597537 6.974937 5.920115 + 30 H 5.795180 5.944718 6.834642 5.436851 4.735199 + 31 H 3.872864 3.650999 4.593119 2.979479 2.404896 + 32 H 2.154291 2.620827 3.307949 3.009011 3.143980 + 33 C 4.947110 5.389032 6.358886 5.121464 4.367740 + 34 H 5.589183 6.218609 7.149089 6.081778 5.350320 + 35 H 4.910332 5.145660 5.977488 4.925371 4.416583 + 36 H 5.639184 5.928629 6.955731 5.438521 4.522419 + 37 H 2.589503 2.902930 3.715624 3.071836 2.984093 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.097875 0.000000 + 8 C 2.741964 1.329771 0.000000 + 9 C 4.077396 2.380945 1.373984 0.000000 + 10 H 4.564025 2.643055 2.120049 1.083851 0.000000 + 11 O 4.703772 2.957246 2.430600 2.113379 2.475847 + 12 N 4.407768 2.701449 2.761132 2.874503 3.025067 + 13 C 3.026558 1.474095 2.472609 2.963923 2.649653 + 14 H 3.902246 2.122166 2.998275 3.191261 2.658957 + 15 H 3.555034 2.103251 2.632196 2.784951 2.303784 + 16 C 2.821396 2.358470 3.593738 4.377431 4.161295 + 17 H 3.866800 3.288212 4.520956 5.141824 4.742993 + 18 H 2.767628 2.830471 3.881587 4.700010 4.549154 + 19 C 2.167698 2.346055 3.628936 4.709996 4.775102 + 20 H 2.412048 3.288833 4.496384 5.663867 5.784383 + 21 C 5.154003 3.300061 3.664594 3.570845 3.274652 + 22 C 6.075366 4.040726 4.197774 3.652219 3.037154 + 23 C 7.012260 5.033825 5.383520 4.856405 4.073922 + 24 C 7.155809 5.383677 6.013418 5.762048 5.043083 + 25 C 6.396598 4.857445 5.655202 5.710640 5.191322 + 26 C 5.344999 3.814119 4.541974 4.735000 4.430888 + 27 H 6.280566 4.200411 4.021567 3.165387 2.559740 + 28 H 7.836582 5.810162 6.038576 5.317381 4.432547 + 29 H 8.062914 6.342269 7.015257 6.734888 5.945100 + 30 H 6.835340 5.535616 6.463501 6.655865 6.167144 + 31 H 4.960811 3.797047 4.624693 5.095092 4.984358 + 32 H 3.042760 2.777543 4.042145 5.000580 4.995343 + 33 C 5.142507 3.745105 2.508328 1.487153 2.212170 + 34 H 5.651644 4.355570 3.176960 2.141716 2.576065 + 35 H 4.983509 3.955421 2.630717 2.138619 3.098621 + 36 H 5.980256 4.402561 3.268953 2.124161 2.571282 + 37 H 2.643321 2.049852 1.085415 2.131699 3.082735 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.243147 0.000000 + 13 C 3.695917 3.306583 0.000000 + 14 H 3.433126 2.874379 1.091113 0.000000 + 15 H 4.055732 3.960167 1.088876 1.768143 0.000000 + 16 C 4.993135 4.389165 1.526264 2.173009 2.199750 + 17 H 5.614605 4.897251 2.177980 2.393617 2.753993 + 18 H 5.670230 5.228060 2.159075 3.036301 2.397435 + 19 C 4.869727 4.098699 2.390060 2.883843 3.325204 + 20 H 5.874513 5.104560 3.366422 3.923193 4.193807 + 21 C 2.286205 1.398320 3.284376 2.445189 3.934562 + 22 C 2.745659 2.435686 3.721633 2.791779 4.038841 + 23 C 4.128758 3.687260 4.373565 3.321770 4.647319 + 24 C 4.922319 4.162433 4.629086 3.542209 5.108958 + 25 C 4.680297 3.655744 4.294895 3.288756 5.034575 + 26 C 3.526788 2.387424 3.622929 2.745684 4.477233 + 27 H 2.461380 2.671723 4.033638 3.290964 4.129032 + 28 H 4.801756 4.568555 5.067320 4.074186 5.140643 + 29 H 5.985062 5.243945 5.454702 4.390758 5.866627 + 30 H 5.628364 4.522195 4.945220 4.025395 5.751340 + 31 H 3.829424 2.588589 3.861583 3.213456 4.852051 + 32 H 4.719201 3.734140 2.761387 2.840568 3.821187 + 33 C 2.749790 3.854783 4.435456 4.654015 4.138960 + 34 H 3.761983 4.816525 4.845286 5.148219 4.311971 + 35 H 3.062797 4.144361 4.930154 5.262425 4.755258 + 36 H 2.610792 3.822210 5.009363 5.003041 4.780862 + 37 H 2.851036 3.255147 3.408039 3.984327 3.621268 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087738 0.000000 + 18 H 1.090518 1.769102 0.000000 + 19 C 1.525588 2.194564 2.157888 0.000000 + 20 H 2.203705 2.705983 2.457030 1.086438 0.000000 + 21 C 4.313972 4.516066 5.277523 4.292336 5.332509 + 22 C 4.936949 5.026439 5.816640 5.280020 6.350171 + 23 C 5.377145 5.182400 6.282164 5.883251 6.902384 + 24 C 5.276658 4.874387 6.266120 5.663342 6.579757 + 25 C 4.711237 4.362524 5.779560 4.766776 5.614582 + 26 C 4.190166 4.162286 5.260294 3.983086 4.903709 + 27 H 5.424088 5.649653 6.182206 5.831546 6.917631 + 28 H 6.126920 5.896070 6.947769 6.790244 7.811680 + 29 H 5.968282 5.407601 6.920570 6.448244 7.298923 + 30 H 5.058665 4.566133 6.122520 4.996439 5.688837 + 31 H 4.159980 4.222853 5.218360 3.567655 4.363226 + 32 H 2.161509 2.451338 3.052796 1.092648 1.769477 + 33 C 5.819191 6.611703 6.043305 6.090414 6.993855 + 34 H 6.201465 6.971507 6.277153 6.669244 7.537863 + 35 H 6.180871 7.073602 6.354477 6.231017 7.045691 + 36 H 6.467394 7.168135 6.820979 6.713838 7.677778 + 37 H 4.293618 5.296194 4.483362 4.028290 4.740086 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393348 0.000000 + 23 C 2.394264 1.386759 0.000000 + 24 C 2.765210 2.410226 1.389663 0.000000 + 25 C 2.397678 2.791428 2.410674 1.392553 0.000000 + 26 C 1.395833 2.428570 2.784370 2.405673 1.383019 + 27 H 2.145105 1.080892 2.157223 3.397538 3.872109 + 28 H 3.376076 2.138697 1.081806 2.145378 3.390534 + 29 H 3.846824 3.388293 2.145401 1.081614 2.147589 + 30 H 3.379569 3.873051 3.391026 2.149591 1.081633 + 31 H 2.146223 3.401894 3.867287 3.396127 2.154805 + 32 H 3.746254 4.850392 5.364498 4.973408 3.917745 + 33 C 4.677042 4.600437 5.838559 6.900464 6.948718 + 34 H 5.498054 5.252149 6.368605 7.485892 7.657607 + 35 H 5.200769 5.354411 6.662654 7.640854 7.530017 + 36 H 4.545800 4.297790 5.530239 6.690271 6.848142 + 37 H 4.395743 5.062829 6.314166 6.913766 6.440728 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402110 0.000000 + 28 H 3.866164 2.483934 0.000000 + 29 H 3.384074 4.291297 2.470095 0.000000 + 30 H 2.136804 4.953716 4.283977 2.474974 0.000000 + 31 H 1.083116 4.283560 4.949088 4.290479 2.482307 + 32 H 3.157164 5.550917 6.347066 5.752200 4.051011 + 33 C 5.955167 3.844984 6.148515 7.863930 7.938104 + 34 H 6.766867 4.440600 6.541018 8.383864 8.654214 + 35 H 6.409253 4.678528 7.066426 8.648469 8.472855 + 36 H 5.908609 3.402928 5.757252 7.638022 7.881648 + 37 H 5.220575 4.853764 7.000988 7.943594 7.201536 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.614191 0.000000 + 33 C 6.318519 6.397413 0.000000 + 34 H 7.192506 7.082688 1.091977 0.000000 + 35 H 6.609194 6.580444 1.089447 1.771397 0.000000 + 36 H 6.365423 6.866974 1.092544 1.758791 1.769038 + 37 H 5.130097 4.482692 2.734929 3.450402 2.399136 + 36 37 + 36 H 0.000000 + 37 H 3.536205 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.212500 -0.777461 0.454624 + 2 6 0 2.506732 -0.948761 -1.048739 + 3 8 0 3.576481 -1.483159 -1.316099 + 4 8 0 1.620124 -0.588547 -1.888809 + 5 1 0 0.443690 -0.006149 -1.556737 + 6 1 0 3.157218 -0.537545 0.945512 + 7 7 0 1.215379 0.244453 0.808321 + 8 6 0 1.405701 1.530732 0.529836 + 9 6 0 0.440616 2.493333 0.702587 + 10 1 0 -0.442823 2.247744 1.280476 + 11 8 0 -0.316851 1.835882 -1.157621 + 12 7 0 -0.482183 0.608158 -1.261420 + 13 6 0 0.282129 -0.238104 1.842313 + 14 1 0 -0.713050 -0.393612 1.422833 + 15 1 0 0.208393 0.503002 2.636652 + 16 6 0 0.900401 -1.557295 2.297238 + 17 1 0 0.146870 -2.250157 2.665078 + 18 1 0 1.624945 -1.376813 3.092029 + 19 6 0 1.612991 -2.055647 1.043731 + 20 1 0 2.378597 -2.801696 1.237652 + 21 6 0 -1.662679 0.024449 -0.791299 + 22 6 0 -2.662348 0.786474 -0.190136 + 23 6 0 -3.791508 0.146032 0.297648 + 24 6 0 -3.923989 -1.232679 0.184657 + 25 6 0 -2.921441 -1.983002 -0.424535 + 26 6 0 -1.786612 -1.360628 -0.911932 + 27 1 0 -2.549219 1.859211 -0.121097 + 28 1 0 -4.574530 0.727308 0.765942 + 29 1 0 -4.808981 -1.723528 0.566426 + 30 1 0 -3.026740 -3.055470 -0.517568 + 31 1 0 -0.994676 -1.926052 -1.387614 + 32 1 0 0.889569 -2.473814 0.339689 + 33 6 0 0.663455 3.919600 0.345197 + 34 1 0 0.712555 4.549745 1.235659 + 35 1 0 1.585774 4.045650 -0.220783 + 36 1 0 -0.166519 4.284519 -0.264418 + 37 1 0 2.302842 1.763737 -0.034941 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4921962 0.3313736 0.2698018 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.9653668130 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.9626444041 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.9553159732 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45952 LenP2D= 93916. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.36D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999982 0.001007 -0.002673 -0.005340 Ang= 0.69 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20311212. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 2601. + Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1929 667. + Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 2601. + Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2162 1533. + Error on total polarization charges = 0.04346 + SCF Done: E(RM062X) = -879.404445642 A.U. after 11 cycles + NFock= 11 Conv=0.74D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45952 LenP2D= 93916. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000004792 -0.000028809 -0.000037994 + 2 6 0.000113398 0.000058013 -0.000022175 + 3 8 -0.000025302 -0.000046673 0.000034833 + 4 8 -0.000063367 -0.000079069 0.000094149 + 5 1 -0.000001203 0.000039440 -0.000085523 + 6 1 -0.000013434 0.000024259 0.000001623 + 7 7 0.000054059 0.000110322 0.000111092 + 8 6 0.000087895 -0.000039347 0.000027262 + 9 6 -0.000020525 0.000016051 -0.000029212 + 10 1 0.000016185 -0.000010297 0.000003013 + 11 8 -0.000018375 -0.000067880 0.000012880 + 12 7 -0.000110900 -0.000025430 -0.000046157 + 13 6 -0.000064147 -0.000011957 -0.000031094 + 14 1 -0.000010032 -0.000005455 -0.000036698 + 15 1 -0.000008411 -0.000018374 0.000006691 + 16 6 -0.000006609 -0.000002482 0.000017828 + 17 1 0.000018773 0.000002560 0.000030957 + 18 1 0.000008150 0.000013366 -0.000018708 + 19 6 0.000029571 -0.000014442 -0.000004161 + 20 1 -0.000014184 -0.000017940 -0.000004529 + 21 6 0.000013178 0.000035030 -0.000035358 + 22 6 0.000013652 0.000000775 0.000000977 + 23 6 -0.000002737 -0.000002220 -0.000002631 + 24 6 -0.000006832 0.000007286 0.000003131 + 25 6 0.000005944 0.000005833 -0.000001355 + 26 6 -0.000019311 0.000008918 0.000006876 + 27 1 0.000001688 0.000006274 -0.000008061 + 28 1 -0.000001731 0.000005460 -0.000005977 + 29 1 -0.000003663 0.000004853 -0.000001536 + 30 1 -0.000002370 0.000000966 0.000002596 + 31 1 -0.000006344 -0.000007501 -0.000020635 + 32 1 0.000001141 0.000002609 0.000024903 + 33 6 0.000014636 0.000023528 0.000021190 + 34 1 0.000010202 0.000004089 -0.000010918 + 35 1 -0.000000171 0.000001108 -0.000005092 + 36 1 0.000011672 -0.000002623 -0.000002680 + 37 1 0.000004298 0.000009758 0.000010491 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000113398 RMS 0.000034120 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000695288 RMS 0.000075506 + Search for a saddle point. + Step number 43 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 17 21 23 24 25 + 27 28 30 35 37 + 38 39 40 41 42 + 43 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 + Eigenvalues --- -0.14951 0.00051 0.00150 0.00291 0.00420 + Eigenvalues --- 0.00784 0.01472 0.01691 0.01756 0.01818 + Eigenvalues --- 0.01892 0.01991 0.02143 0.02239 0.02336 + Eigenvalues --- 0.02393 0.02408 0.02619 0.02784 0.02884 + Eigenvalues --- 0.02911 0.02962 0.03607 0.03861 0.04001 + Eigenvalues --- 0.04127 0.04338 0.04665 0.04918 0.05025 + Eigenvalues --- 0.05501 0.05559 0.05676 0.05915 0.06165 + Eigenvalues --- 0.06713 0.06764 0.07147 0.07412 0.08812 + Eigenvalues --- 0.09347 0.09566 0.10463 0.10662 0.10909 + Eigenvalues --- 0.11306 0.11932 0.12061 0.12333 0.12929 + Eigenvalues --- 0.13703 0.14453 0.14764 0.15520 0.15812 + Eigenvalues --- 0.17545 0.18118 0.18868 0.18913 0.19340 + Eigenvalues --- 0.20107 0.21150 0.21762 0.21983 0.22704 + Eigenvalues --- 0.24337 0.24405 0.27198 0.27576 0.27727 + Eigenvalues --- 0.29036 0.30201 0.30559 0.31852 0.32713 + Eigenvalues --- 0.32844 0.32868 0.33164 0.33204 0.33491 + Eigenvalues --- 0.33669 0.33829 0.34132 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35713 0.35725 + Eigenvalues --- 0.35758 0.36622 0.38092 0.41078 0.42655 + Eigenvalues --- 0.45072 0.45710 0.47152 0.50676 0.52087 + Eigenvalues --- 0.54367 0.63110 0.79069 1.28129 2.82668 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R8 D26 + 1 0.39538 0.38002 0.26422 -0.23736 -0.22970 + R9 D24 D39 A2 D28 + 1 -0.22832 -0.22065 -0.19242 -0.16588 -0.15045 + RFO step: Lambda0=4.118584027D-07 Lambda=-8.75275857D-06. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01332127 RMS(Int)= 0.00007269 + Iteration 2 RMS(Cart)= 0.00021462 RMS(Int)= 0.00000596 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000596 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91289 0.00006 0.00000 -0.00031 -0.00031 2.91257 + R2 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 + R3 2.77967 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5.555653 6.565208 4.967182 4.062465 + 26 C 4.275791 4.311538 5.370057 3.623553 2.686746 + 27 H 5.474500 5.856768 7.079774 5.146555 3.806970 + 28 H 6.961065 7.496033 8.691756 6.863837 5.576970 + 29 H 7.091569 7.525790 8.584720 6.970591 5.918628 + 30 H 5.805214 5.938587 6.819210 5.432369 4.734013 + 31 H 3.885018 3.647495 4.582118 2.975738 2.403984 + 32 H 2.155147 2.618185 3.287079 3.026678 3.175501 + 33 C 4.946390 5.399211 6.377365 5.127929 4.372141 + 34 H 5.585564 6.226311 7.165074 6.086464 5.354330 + 35 H 4.909597 5.157413 5.999920 4.931511 4.418902 + 36 H 5.641472 5.941589 6.976432 5.448822 4.529885 + 37 H 2.587501 2.916259 3.737126 3.080755 2.991055 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.097373 0.000000 + 8 C 2.733248 1.330290 0.000000 + 9 C 4.069588 2.381414 1.373444 0.000000 + 10 H 4.560940 2.643305 2.119482 1.083840 0.000000 + 11 O 4.698133 2.960042 2.434661 2.118832 2.478267 + 12 N 4.406731 2.704271 2.764843 2.877670 3.024860 + 13 C 3.032747 1.473971 2.473374 2.966058 2.652488 + 14 H 3.902011 2.122259 3.007222 3.208965 2.680134 + 15 H 3.570027 2.103574 2.629453 2.776762 2.292419 + 16 C 2.825823 2.357314 3.588931 4.374422 4.160931 + 17 H 3.870529 3.289475 4.520164 5.144238 4.748036 + 18 H 2.772115 2.823904 3.865545 4.683738 4.537625 + 19 C 2.167952 2.347767 3.629819 4.713157 4.779353 + 20 H 2.409829 3.288669 4.492915 5.662516 5.785436 + 21 C 5.157792 3.302464 3.666793 3.572230 3.272645 + 22 C 6.076264 4.040318 4.196608 3.650498 3.032005 + 23 C 7.016048 5.033028 5.381807 4.853925 4.068234 + 24 C 7.164221 5.384129 6.013151 5.760756 5.038672 + 25 C 6.408222 4.860003 5.657256 5.711340 5.188841 + 26 C 5.354973 3.817958 4.545453 4.737041 4.429672 + 27 H 6.277184 4.198795 4.018839 3.162260 2.553393 + 28 H 7.838641 5.808228 6.035473 5.313592 4.425814 + 29 H 8.072396 6.342341 7.014525 6.733085 5.940324 + 30 H 6.850179 5.538883 6.466309 6.657064 6.165210 + 31 H 4.973350 3.802625 4.630037 5.098503 4.984545 + 32 H 3.042522 2.784104 4.053017 5.015371 5.009035 + 33 C 5.131257 3.745784 2.508271 1.487213 2.212243 + 34 H 5.637844 4.354785 3.174742 2.141982 2.579376 + 35 H 4.970781 3.956541 2.631551 2.138658 3.098694 + 36 H 5.971639 4.404595 3.270661 2.124316 2.568468 + 37 H 2.627525 2.049940 1.085434 2.131253 3.082285 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.242325 0.000000 + 13 C 3.700414 3.309640 0.000000 + 14 H 3.446599 2.879592 1.091256 0.000000 + 15 H 4.048295 3.951524 1.088793 1.768603 0.000000 + 16 C 5.003620 4.404887 1.526142 2.172512 2.199738 + 17 H 5.633570 4.921679 2.178227 2.395877 2.750638 + 18 H 5.669923 5.235451 2.158874 3.037561 2.399703 + 19 C 4.885545 4.120318 2.388993 2.876708 3.326682 + 20 H 5.888549 5.126434 3.365733 3.916973 4.196411 + 21 C 2.285668 1.398315 3.287358 2.449700 3.922409 + 22 C 2.745439 2.435591 3.722611 2.803266 4.020700 + 23 C 4.128477 3.687050 4.373581 3.329037 4.628182 + 24 C 4.921724 4.162070 4.629571 3.540925 5.093329 + 25 C 4.679586 3.655494 4.296986 3.281201 5.023851 + 26 C 3.525944 2.387185 3.626362 2.739359 4.468712 + 27 H 2.461495 2.671677 4.034157 3.307473 4.109664 + 28 H 4.801743 4.568423 5.066360 4.084021 5.119480 + 29 H 5.984503 5.243587 5.454564 4.388313 5.850860 + 30 H 5.627605 4.521977 4.947474 4.013753 5.743227 + 31 H 3.828388 2.588344 3.865893 3.203011 4.848101 + 32 H 4.748189 3.768470 2.759948 2.831076 3.820199 + 33 C 2.755019 3.858025 4.437597 4.672628 4.131666 + 34 H 3.768730 4.820749 4.847181 5.169274 4.306013 + 35 H 3.063100 4.144414 4.932712 5.277711 4.752254 + 36 H 2.618555 3.827773 5.011529 5.022417 4.769224 + 37 H 2.855468 3.260163 3.408039 3.990595 3.620439 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087738 0.000000 + 18 H 1.090549 1.769192 0.000000 + 19 C 1.525519 2.194620 2.158080 0.000000 + 20 H 2.203802 2.705836 2.457948 1.086398 0.000000 + 21 C 4.335309 4.548554 5.291868 4.317847 5.360380 + 22 C 4.953384 5.055016 5.824935 5.300096 6.372201 + 23 C 5.395685 5.214271 6.295110 5.904005 6.927229 + 24 C 5.301000 4.913251 6.288531 5.688256 6.611798 + 25 C 4.740935 4.406827 5.808643 4.797253 5.653780 + 26 C 4.219138 4.203543 5.286050 4.015445 4.942124 + 27 H 5.434978 5.671832 6.182612 5.847198 6.933433 + 28 H 6.141778 5.923607 6.956417 6.807805 7.832759 + 29 H 5.992185 5.445710 6.944511 6.472070 7.331172 + 30 H 5.090897 4.612777 6.157595 5.028674 5.733101 + 31 H 4.190932 4.263931 5.248008 3.604268 4.407586 + 32 H 2.161333 2.451377 3.052932 1.092666 1.769085 + 33 C 5.814283 6.612447 6.022757 6.092726 6.990343 + 34 H 6.191836 6.966906 6.250362 6.666282 7.527525 + 35 H 6.175998 7.073761 6.334682 6.232708 7.041247 + 36 H 6.466560 7.174167 6.804285 6.721802 7.681067 + 37 H 4.286666 5.293031 4.464267 4.027179 4.733439 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393329 0.000000 + 23 C 2.394078 1.386711 0.000000 + 24 C 2.764874 2.410177 1.389710 0.000000 + 25 C 2.397511 2.791554 2.410809 1.392530 0.000000 + 26 C 1.395774 2.428735 2.784487 2.405614 1.383033 + 27 H 2.145146 1.080910 2.157257 3.397565 3.872249 + 28 H 3.375947 2.138686 1.081800 2.145419 3.390626 + 29 H 3.846495 3.388208 2.145373 1.081621 2.147551 + 30 H 3.379442 3.873166 3.391134 2.149578 1.081622 + 31 H 2.146265 3.402077 3.867458 3.396170 2.154925 + 32 H 3.783271 4.881547 5.393601 5.003334 3.952834 + 33 C 4.678257 4.598622 5.835785 6.898851 6.949142 + 34 H 5.501159 5.253288 6.368753 7.486670 7.659818 + 35 H 5.199411 5.350278 6.658122 7.637637 7.528745 + 36 H 4.547964 4.295881 5.526677 6.688154 6.848716 + 37 H 4.399269 5.062995 6.313826 6.914961 6.444313 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402246 0.000000 + 28 H 3.866274 2.484049 0.000000 + 29 H 3.384024 4.291294 2.470031 0.000000 + 30 H 2.136835 4.953845 4.284026 2.474938 0.000000 + 31 H 1.083172 4.283683 4.949253 4.290547 2.482483 + 32 H 3.198873 5.579188 6.373113 5.778793 4.083818 + 33 C 5.956961 3.841767 6.144270 7.861708 7.939018 + 34 H 6.770099 4.441110 6.540005 8.384053 8.656643 + 35 H 6.408994 4.672792 7.060666 8.644882 8.472300 + 36 H 5.911209 3.399246 5.751577 7.634966 7.882729 + 37 H 5.225532 4.852207 6.999169 7.944329 7.205975 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.660822 0.000000 + 33 C 6.321734 6.413458 0.000000 + 34 H 7.196535 7.093524 1.092020 0.000000 + 35 H 6.610483 6.595403 1.089452 1.771275 0.000000 + 36 H 6.369882 6.890056 1.092499 1.758736 1.768937 + 37 H 5.137081 4.492863 2.734965 3.446478 2.400146 + 36 37 + 36 H 0.000000 + 37 H 3.539775 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.222426 -0.759139 0.447965 + 2 6 0 2.502494 -0.945829 -1.056101 + 3 8 0 3.566984 -1.489406 -1.326196 + 4 8 0 1.612833 -0.586840 -1.893402 + 5 1 0 0.435627 -0.006462 -1.561646 + 6 1 0 3.169468 -0.499647 0.924198 + 7 7 0 1.215838 0.253570 0.801860 + 8 6 0 1.396698 1.541679 0.523050 + 9 6 0 0.426281 2.497852 0.697328 + 10 1 0 -0.455526 2.245993 1.274990 + 11 8 0 -0.333074 1.832321 -1.165438 + 12 7 0 -0.492044 0.604264 -1.265320 + 13 6 0 0.289931 -0.236366 1.838802 + 14 1 0 -0.700304 -0.419094 1.418225 + 15 1 0 0.197725 0.511795 2.624437 + 16 6 0 0.935607 -1.536479 2.309881 + 17 1 0 0.197870 -2.237987 2.693032 + 18 1 0 1.661574 -1.330037 3.097060 + 19 6 0 1.649329 -2.039463 1.058954 + 20 1 0 2.429636 -2.768668 1.258058 + 21 6 0 -1.667802 0.015225 -0.790020 + 22 6 0 -2.667849 0.772733 -0.183842 + 23 6 0 -3.791460 0.127004 0.309612 + 24 6 0 -3.917916 -1.252372 0.197254 + 25 6 0 -2.915038 -1.998062 -0.417011 + 26 6 0 -1.785608 -1.370372 -0.910138 + 27 1 0 -2.559391 1.846017 -0.115544 + 28 1 0 -4.574823 0.704517 0.781960 + 29 1 0 -4.798644 -1.747339 0.583560 + 30 1 0 -3.015809 -3.071002 -0.509477 + 31 1 0 -0.993263 -1.932039 -1.389701 + 32 1 0 0.929228 -2.481224 0.365973 + 33 6 0 0.638688 3.925594 0.339227 + 34 1 0 0.692142 4.555534 1.229634 + 35 1 0 1.555583 4.056868 -0.234339 + 36 1 0 -0.198109 4.286804 -0.263144 + 37 1 0 2.291824 1.780499 -0.042531 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4909720 0.3308941 0.2696743 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.2479332031 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.2452110426 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.2378736449 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45952 LenP2D= 93878. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.37D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999993 0.001683 -0.001814 -0.002776 Ang= 0.43 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20498988. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 672. + Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1929 669. + Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 694. + Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 996 105. + Error on total polarization charges = 0.04344 + SCF Done: E(RM062X) = -879.404441076 A.U. after 11 cycles + NFock= 11 Conv=0.47D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45952 LenP2D= 93878. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000045283 -0.000004568 0.000013988 + 2 6 0.000116858 0.000136894 -0.000108040 + 3 8 -0.000003473 -0.000021907 0.000008956 + 4 8 -0.000099297 -0.000137108 0.000094454 + 5 1 0.000244659 -0.000023582 -0.000030110 + 6 1 -0.000004447 -0.000025634 0.000024629 + 7 7 0.000055851 -0.000077017 -0.000012061 + 8 6 -0.000137862 -0.000037424 -0.000117160 + 9 6 0.000002947 0.000067073 0.000038228 + 10 1 -0.000000583 0.000026695 0.000000223 + 11 8 0.000048840 0.000146145 0.000033020 + 12 7 -0.000121147 -0.000020014 0.000004753 + 13 6 0.000006790 -0.000015311 0.000013245 + 14 1 0.000001484 -0.000010897 -0.000017816 + 15 1 -0.000024195 0.000009037 0.000006762 + 16 6 -0.000061386 -0.000037611 -0.000031283 + 17 1 0.000000965 0.000011578 0.000031406 + 18 1 0.000005972 0.000037388 -0.000016370 + 19 6 0.000033189 -0.000012350 0.000051112 + 20 1 -0.000018534 -0.000022599 0.000006563 + 21 6 -0.000017435 -0.000038880 0.000033553 + 22 6 -0.000007993 0.000001695 -0.000004912 + 23 6 0.000005407 0.000013626 -0.000002088 + 24 6 0.000004306 -0.000000897 -0.000012130 + 25 6 -0.000018636 -0.000002655 -0.000000720 + 26 6 0.000031993 -0.000008695 0.000016524 + 27 1 0.000002354 -0.000003053 -0.000002468 + 28 1 -0.000002808 0.000003795 -0.000007832 + 29 1 -0.000002556 0.000006070 -0.000003792 + 30 1 -0.000001371 0.000002114 0.000002498 + 31 1 0.000009603 -0.000000058 0.000021277 + 32 1 -0.000035881 0.000045318 -0.000032871 + 33 6 0.000007326 -0.000008235 -0.000005319 + 34 1 -0.000009962 0.000003371 -0.000006516 + 35 1 0.000010208 -0.000000604 0.000006710 + 36 1 0.000012636 0.000003633 -0.000016177 + 37 1 0.000011459 -0.000005330 0.000019763 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000244659 RMS 0.000048779 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000645043 RMS 0.000080610 + Search for a saddle point. + Step number 44 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 17 21 23 24 25 + 27 28 35 37 38 + 39 40 41 42 43 + 44 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 + Eigenvalues --- -0.14959 0.00094 0.00145 0.00239 0.00492 + Eigenvalues --- 0.00585 0.01487 0.01690 0.01769 0.01835 + Eigenvalues --- 0.01892 0.01969 0.02130 0.02241 0.02333 + Eigenvalues --- 0.02394 0.02404 0.02624 0.02828 0.02880 + Eigenvalues --- 0.02914 0.02932 0.03595 0.03852 0.04002 + Eigenvalues --- 0.04112 0.04335 0.04664 0.04905 0.05041 + Eigenvalues --- 0.05499 0.05557 0.05685 0.05912 0.06167 + Eigenvalues --- 0.06648 0.06762 0.07131 0.07416 0.08819 + Eigenvalues --- 0.09326 0.09553 0.10463 0.10662 0.10907 + Eigenvalues --- 0.11306 0.11930 0.12061 0.12333 0.12916 + Eigenvalues --- 0.13695 0.14453 0.14755 0.15512 0.15801 + Eigenvalues --- 0.17549 0.18117 0.18874 0.18913 0.19344 + Eigenvalues --- 0.20057 0.21150 0.21740 0.21986 0.22712 + Eigenvalues --- 0.24343 0.24422 0.27195 0.27563 0.27720 + Eigenvalues --- 0.29040 0.30208 0.30524 0.31850 0.32713 + Eigenvalues --- 0.32846 0.32872 0.33164 0.33205 0.33491 + Eigenvalues --- 0.33671 0.33829 0.34133 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35713 0.35725 + Eigenvalues --- 0.35758 0.36623 0.38098 0.41078 0.42657 + Eigenvalues --- 0.45075 0.45715 0.47158 0.50676 0.52093 + Eigenvalues --- 0.54369 0.63082 0.79068 1.28315 2.82550 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R8 R9 + 1 -0.39433 -0.38780 -0.26351 0.24167 0.22877 + D26 D24 D39 A2 D13 + 1 0.22140 0.20640 0.17879 0.16767 -0.14847 + RFO step: Lambda0=1.675755238D-07 Lambda=-5.68146411D-06. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00557581 RMS(Int)= 0.00002057 + Iteration 2 RMS(Cart)= 0.00017002 RMS(Int)= 0.00000064 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000064 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91257 -0.00006 0.00000 0.00019 0.00019 2.91276 + R2 2.06233 -0.00000 0.00000 -0.00008 -0.00008 2.06225 + R3 2.77991 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5.562127 6.579133 4.966137 4.062445 + 26 C 4.275282 4.316881 5.381264 3.622453 2.686702 + 27 H 5.475350 5.857099 7.079543 5.146720 3.806827 + 28 H 6.962369 7.499343 8.697991 6.863612 5.576861 + 29 H 7.092497 7.531984 8.597952 6.969841 5.918606 + 30 H 5.805046 5.946184 6.836361 5.431071 4.734006 + 31 H 3.883461 3.653523 4.595401 2.974193 2.404033 + 32 H 2.154663 2.618700 3.299790 3.012151 3.160497 + 33 C 4.946353 5.394742 6.365505 5.131166 4.372587 + 34 H 5.585844 6.222038 7.153125 6.089720 5.354674 + 35 H 4.909253 5.151643 5.984948 4.935238 4.419453 + 36 H 5.641231 5.937346 6.965371 5.451671 4.530412 + 37 H 2.587734 2.911027 3.724121 3.084466 2.991101 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.097737 0.000000 + 8 C 2.736607 1.330064 0.000000 + 9 C 4.072648 2.381562 1.373642 0.000000 + 10 H 4.562842 2.643899 2.119827 1.083836 0.000000 + 11 O 4.700237 2.959766 2.433388 2.118303 2.479098 + 12 N 4.408266 2.704191 2.764079 2.877328 3.025254 + 13 C 3.030776 1.474053 2.473370 2.966136 2.652895 + 14 H 3.901896 2.122239 3.004543 3.204398 2.675128 + 15 H 3.565664 2.103620 2.630920 2.780230 2.297239 + 16 C 2.823643 2.357441 3.590418 4.375876 4.162259 + 17 H 3.868628 3.289239 4.520660 5.144341 4.748008 + 18 H 2.768536 2.824907 3.869880 4.688794 4.542152 + 19 C 2.167824 2.346968 3.629289 4.712237 4.778645 + 20 H 2.410955 3.288824 4.494316 5.663492 5.786169 + 21 C 5.158413 3.302574 3.665666 3.570665 3.271507 + 22 C 6.077391 4.041180 4.195575 3.648497 3.030719 + 23 C 7.016366 5.033665 5.380438 4.851202 4.065697 + 24 C 7.163502 5.384205 6.011569 5.757850 5.035506 + 25 C 6.406873 4.859446 5.655627 5.708729 5.185810 + 26 C 5.354093 3.817202 4.544003 4.735063 4.427479 + 27 H 6.279185 4.200123 4.018179 3.160829 2.553565 + 28 H 7.839222 5.809140 6.034152 5.310767 4.423362 + 29 H 8.071300 6.342362 7.012825 6.729916 5.936801 + 30 H 6.847969 5.537903 6.464552 6.654357 6.161890 + 31 H 4.971722 3.801102 4.628612 5.096929 4.982593 + 32 H 3.042515 2.780825 4.048046 5.009388 5.003883 + 33 C 5.135152 3.745657 2.508216 1.487158 2.212180 + 34 H 5.641528 4.354763 3.174862 2.141869 2.579052 + 35 H 4.975346 3.956099 2.631286 2.138613 3.098639 + 36 H 5.975388 4.404519 3.270509 2.124263 2.568560 + 37 H 2.633050 2.049781 1.085440 2.131300 3.082469 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.242779 0.000000 + 13 C 3.700294 3.308921 0.000000 + 14 H 3.443903 2.877731 1.091187 0.000000 + 15 H 4.052257 3.954452 1.088831 1.768477 0.000000 + 16 C 5.001096 4.400076 1.526104 2.172492 2.199808 + 17 H 5.629243 4.914758 2.178213 2.395493 2.751375 + 18 H 5.670254 5.232896 2.158746 3.037168 2.399241 + 19 C 4.880026 4.113006 2.389048 2.877989 3.326295 + 20 H 5.883524 5.118948 3.365951 3.917988 4.196201 + 21 C 2.285895 1.398369 3.286477 2.447937 3.925203 + 22 C 2.745212 2.435566 3.723535 2.801878 4.026006 + 23 C 4.128266 3.687111 4.373971 3.328022 4.632179 + 24 C 4.921787 4.162263 4.628321 3.540063 5.094523 + 25 C 4.679895 3.655727 4.294150 3.280081 5.023001 + 26 C 3.526429 2.387440 3.623317 2.737710 4.468215 + 27 H 2.460930 2.671532 4.036395 3.306161 4.117139 + 28 H 4.801332 4.568426 5.067613 4.083249 5.124591 + 29 H 5.984523 5.243777 5.453251 4.387695 5.851528 + 30 H 5.628006 4.522236 4.943711 4.012787 5.740692 + 31 H 3.829160 2.588697 3.861561 3.201250 4.845812 + 32 H 4.736909 3.755473 2.759130 2.831811 3.819461 + 33 C 2.753851 3.857394 4.437693 4.667835 4.135137 + 34 H 3.767756 4.820176 4.847564 5.164382 4.309376 + 35 H 3.061377 4.143627 4.932564 5.273404 4.754716 + 36 H 2.617663 3.827135 5.011536 5.017322 4.773494 + 37 H 2.853492 3.259287 3.408159 3.988653 3.621248 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087734 0.000000 + 18 H 1.090553 1.769188 0.000000 + 19 C 1.525520 2.194842 2.157857 0.000000 + 20 H 2.203822 2.705606 2.458054 1.086424 0.000000 + 21 C 4.329618 4.540211 5.287933 4.311012 5.352697 + 22 C 4.950751 5.050068 5.824206 5.295997 6.367477 + 23 C 5.392429 5.208576 6.292946 5.900429 6.922481 + 24 C 5.294768 4.903736 6.282401 5.683369 6.604826 + 25 C 4.731491 4.393230 5.799158 4.789801 5.643642 + 26 C 4.209416 4.190221 5.277200 4.006259 4.930952 + 27 H 5.434715 5.669665 6.184985 5.844317 6.930516 + 28 H 6.140337 5.920252 6.956237 6.805558 7.829620 + 29 H 5.986078 5.436449 6.937910 6.467830 7.324571 + 30 H 5.079581 4.596728 6.145345 5.020381 5.721153 + 31 H 4.178740 4.248147 5.236434 3.592091 4.392871 + 32 H 2.161353 2.452268 3.052947 1.092656 1.769371 + 33 C 5.816287 6.613068 6.029127 6.091835 6.991807 + 34 H 6.195378 6.969377 6.258621 6.666940 7.530990 + 35 H 6.177873 7.074345 6.340879 6.231692 7.042802 + 36 H 6.467354 7.173208 6.809472 6.719488 7.680663 + 37 H 4.288584 5.294049 4.469095 4.027145 4.735711 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393344 0.000000 + 23 C 2.394171 1.386715 0.000000 + 24 C 2.765012 2.410171 1.389698 0.000000 + 25 C 2.397579 2.791474 2.410752 1.392519 0.000000 + 26 C 1.395793 2.428664 2.784467 2.405652 1.383053 + 27 H 2.145119 1.080898 2.157219 3.397527 3.872159 + 28 H 3.376025 2.138698 1.081803 2.145404 3.390580 + 29 H 3.846631 3.388213 2.145378 1.081619 2.147555 + 30 H 3.379497 3.873090 3.391080 2.149554 1.081625 + 31 H 2.146265 3.402014 3.867413 3.396151 2.154888 + 32 H 3.771857 4.873333 5.387434 4.997459 3.944532 + 33 C 4.676360 4.595677 5.832104 6.895377 6.946396 + 34 H 5.499209 5.250354 6.364752 7.482674 7.656558 + 35 H 5.197671 5.347446 6.654786 7.634712 7.526623 + 36 H 4.545855 4.292334 5.522400 6.684304 6.845807 + 37 H 4.398293 5.061690 6.312427 6.913803 6.443453 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402176 0.000000 + 28 H 3.866258 2.484007 0.000000 + 29 H 3.384064 4.291263 2.470038 0.000000 + 30 H 2.136846 4.953759 4.283984 2.474926 0.000000 + 31 H 1.083145 4.283639 4.949212 4.290521 2.482423 + 32 H 3.186406 5.571403 6.368266 5.774597 4.076362 + 33 C 5.955037 3.838782 6.140089 7.857877 7.936334 + 34 H 6.767828 4.438434 6.535447 8.379555 8.653317 + 35 H 6.407561 4.669619 7.056758 8.641660 8.470366 + 36 H 5.909233 3.395309 5.746618 7.630742 7.879975 + 37 H 5.224829 4.850732 6.997577 7.943094 7.205227 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.644542 0.000000 + 33 C 6.320552 6.406774 0.000000 + 34 H 7.194937 7.088625 1.092012 0.000000 + 35 H 6.609885 6.588503 1.089444 1.771297 0.000000 + 36 H 6.368834 6.881512 1.092496 1.758717 1.768953 + 37 H 5.136712 4.488182 2.734578 3.446307 2.399499 + 36 37 + 36 H 0.000000 + 37 H 3.539234 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.221304 -0.762957 0.450503 + 2 6 0 2.507179 -0.941903 -1.053514 + 3 8 0 3.578185 -1.472431 -1.323622 + 4 8 0 1.613571 -0.592415 -1.890692 + 5 1 0 0.438147 -0.008579 -1.559065 + 6 1 0 3.166613 -0.509156 0.933104 + 7 7 0 1.215395 0.250296 0.804712 + 8 6 0 1.396886 1.538342 0.527102 + 9 6 0 0.426681 2.495073 0.701057 + 10 1 0 -0.456041 2.243540 1.277454 + 11 8 0 -0.328062 1.832198 -1.163928 + 12 7 0 -0.488922 0.604008 -1.264791 + 13 6 0 0.286909 -0.240506 1.839052 + 14 1 0 -0.704007 -0.416394 1.417345 + 15 1 0 0.197905 0.504308 2.628282 + 16 6 0 0.926304 -1.545906 2.303916 + 17 1 0 0.184987 -2.246517 2.681752 + 18 1 0 1.651587 -1.346807 3.093619 + 19 6 0 1.640835 -2.044536 1.051708 + 20 1 0 2.417026 -2.778849 1.248249 + 21 6 0 -1.666477 0.016947 -0.791334 + 22 6 0 -2.666547 0.776457 -0.187668 + 23 6 0 -3.791979 0.132910 0.304499 + 24 6 0 -3.920341 -1.246368 0.193258 + 25 6 0 -2.917473 -1.994118 -0.418490 + 26 6 0 -1.786167 -1.368620 -0.910155 + 27 1 0 -2.556590 1.849624 -0.120120 + 28 1 0 -4.575287 0.712066 0.774930 + 29 1 0 -4.802456 -1.739651 0.578545 + 30 1 0 -3.019626 -3.067015 -0.509979 + 31 1 0 -0.993730 -1.932027 -1.387458 + 32 1 0 0.920356 -2.477820 0.353802 + 33 6 0 0.640662 3.922838 0.344213 + 34 1 0 0.692940 4.552125 1.235143 + 35 1 0 1.558640 4.053861 -0.227659 + 36 1 0 -0.194863 4.284985 -0.259356 + 37 1 0 2.292892 1.777437 -0.036978 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4918218 0.3308053 0.2696515 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.4409733286 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.4382514934 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.4309175681 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45952 LenP2D= 93886. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.37D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999999 -0.000857 0.000664 0.000379 Ang= -0.13 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20498988. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.19D-14 for 1273. + Iteration 1 A*A^-1 deviation from orthogonality is 7.61D-15 for 1438 764. + Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 1273. + Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1338 1269. + Error on total polarization charges = 0.04345 + SCF Done: E(RM062X) = -879.404444338 A.U. after 10 cycles + NFock= 10 Conv=0.66D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45952 LenP2D= 93886. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000067128 -0.000044186 0.000002681 + 2 6 0.000086788 0.000016571 0.000025722 + 3 8 -0.000029047 -0.000016129 0.000011504 + 4 8 -0.000009492 -0.000031761 0.000010730 + 5 1 0.000193720 -0.000076463 -0.000122867 + 6 1 0.000000417 0.000021714 0.000000936 + 7 7 0.000008118 -0.000078177 0.000028064 + 8 6 -0.000076562 0.000096786 -0.000040277 + 9 6 0.000032055 -0.000011827 -0.000064023 + 10 1 0.000005048 -0.000008842 0.000005668 + 11 8 0.000024115 -0.000256150 0.000082907 + 12 7 -0.000192945 0.000276539 0.000083213 + 13 6 -0.000000895 0.000021232 -0.000014241 + 14 1 -0.000020343 -0.000000142 -0.000020689 + 15 1 -0.000005846 -0.000000717 0.000000692 + 16 6 -0.000008923 -0.000008313 0.000013824 + 17 1 -0.000000846 0.000001378 0.000011382 + 18 1 -0.000000983 0.000012017 -0.000003225 + 19 6 0.000034563 -0.000004279 0.000015944 + 20 1 -0.000012783 -0.000014031 0.000000089 + 21 6 0.000013871 0.000031479 0.000000935 + 22 6 -0.000007448 0.000008635 0.000007063 + 23 6 0.000000239 0.000010770 -0.000007746 + 24 6 -0.000000046 0.000004111 -0.000006433 + 25 6 0.000009128 -0.000001874 -0.000004135 + 26 6 0.000008811 -0.000011377 0.000003397 + 27 1 0.000000203 0.000000441 -0.000006402 + 28 1 -0.000000617 0.000005469 -0.000009487 + 29 1 -0.000003820 0.000004266 -0.000005392 + 30 1 -0.000000623 0.000002773 -0.000000352 + 31 1 0.000005276 -0.000003120 -0.000003486 + 32 1 -0.000018946 0.000007799 0.000001794 + 33 6 0.000010293 0.000025146 0.000014355 + 34 1 -0.000004094 0.000010437 -0.000005307 + 35 1 0.000011937 0.000001087 0.000004495 + 36 1 0.000010711 0.000002306 -0.000016341 + 37 1 0.000006093 0.000006434 0.000005009 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000276539 RMS 0.000052642 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000559104 RMS 0.000069773 + Search for a saddle point. + Step number 45 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 17 21 23 24 25 + 27 28 30 35 37 + 38 39 40 41 42 + 43 44 45 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 + Eigenvalues --- -0.14722 0.00107 0.00166 0.00220 0.00402 + Eigenvalues --- 0.00558 0.01467 0.01683 0.01753 0.01820 + Eigenvalues --- 0.01892 0.01948 0.02127 0.02249 0.02320 + Eigenvalues --- 0.02386 0.02402 0.02619 0.02817 0.02860 + Eigenvalues --- 0.02908 0.02918 0.03579 0.03844 0.04001 + Eigenvalues --- 0.04098 0.04333 0.04664 0.04894 0.05050 + Eigenvalues --- 0.05497 0.05556 0.05687 0.05912 0.06168 + Eigenvalues --- 0.06592 0.06785 0.07130 0.07412 0.08821 + Eigenvalues --- 0.09303 0.09546 0.10463 0.10664 0.10906 + Eigenvalues --- 0.11306 0.11930 0.12061 0.12333 0.12909 + Eigenvalues --- 0.13693 0.14454 0.14752 0.15503 0.15786 + Eigenvalues --- 0.17554 0.18117 0.18883 0.18914 0.19339 + Eigenvalues --- 0.20028 0.21151 0.21724 0.21991 0.22710 + Eigenvalues --- 0.24347 0.24414 0.27185 0.27557 0.27716 + Eigenvalues --- 0.29037 0.30211 0.30511 0.31850 0.32713 + Eigenvalues --- 0.32846 0.32873 0.33164 0.33205 0.33491 + Eigenvalues --- 0.33673 0.33829 0.34133 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35526 0.35570 0.35713 0.35725 + Eigenvalues --- 0.35758 0.36623 0.38092 0.41078 0.42659 + Eigenvalues --- 0.45078 0.45720 0.47161 0.50676 0.52099 + Eigenvalues --- 0.54371 0.63065 0.79067 1.28552 2.82659 + Eigenvectors required to have negative eigenvalues: + R15 R7 R11 R8 R9 + 1 0.39420 0.38495 0.26369 -0.24211 -0.22903 + D26 D24 D39 A2 D13 + 1 -0.21573 -0.20955 -0.17194 -0.17069 0.15882 + RFO step: Lambda0=7.313871730D-11 Lambda=-9.63128069D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00144412 RMS(Int)= 0.00000168 + Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000002 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91276 -0.00007 0.00000 -0.00017 -0.00017 2.91260 + R2 2.06225 0.00001 0.00000 0.00002 0.00002 2.06227 + R3 2.77989 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2.473270 2.965836 2.652245 + 14 H 3.902098 2.122260 3.004822 3.204536 2.674822 + 15 H 3.566399 2.103610 2.630475 2.779455 2.296272 + 16 C 2.824252 2.357526 3.590201 4.375483 4.161528 + 17 H 3.869202 3.289297 4.520498 5.143949 4.747216 + 18 H 2.769433 2.824906 3.869257 4.688008 4.541215 + 19 C 2.167995 2.347147 3.629481 4.712292 4.778211 + 20 H 2.411060 3.288934 4.494321 5.663407 5.785667 + 21 C 5.157370 3.301338 3.665098 3.569740 3.269618 + 22 C 6.075965 4.039578 4.194754 3.647401 3.028425 + 23 C 7.014921 5.032173 5.379758 4.850438 4.064003 + 24 C 7.162295 5.383015 6.011118 5.757347 5.034262 + 25 C 6.405958 4.858544 5.655331 5.708296 5.184693 + 26 C 5.353314 3.816367 4.543717 4.734508 4.426185 + 27 H 6.277635 4.198388 4.017151 3.159362 2.550627 + 28 H 7.837621 5.807545 6.033381 5.309975 4.421685 + 29 H 8.070079 6.341219 7.012408 6.729513 5.935749 + 30 H 6.847247 5.537235 6.464382 6.654059 6.161007 + 31 H 4.971213 3.800578 4.628428 5.096415 4.981454 + 32 H 3.042547 2.781146 4.048711 5.009879 5.003694 + 33 C 5.134897 3.745686 2.508320 1.487199 2.212261 + 34 H 5.642927 4.355295 3.175858 2.141892 2.578090 + 35 H 4.974312 3.956164 2.631192 2.138652 3.098696 + 36 H 5.974150 4.404027 3.269867 2.124308 2.569758 + 37 H 2.632373 2.049896 1.085443 2.131392 3.082445 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.242748 0.000000 + 13 C 3.698832 3.307652 0.000000 + 14 H 3.442810 2.876606 1.091202 0.000000 + 15 H 4.050053 3.952672 1.088824 1.768496 0.000000 + 16 C 5.000212 4.399565 1.526091 2.172530 2.199711 + 17 H 5.628465 4.914406 2.178123 2.395457 2.751159 + 18 H 5.668924 5.232075 2.158765 3.037245 2.399198 + 19 C 4.880044 4.113222 2.388987 2.877865 3.326239 + 20 H 5.883572 5.119264 3.365933 3.917916 4.196198 + 21 C 2.285802 1.398341 3.284843 2.446253 3.923098 + 22 C 2.745294 2.435658 3.721033 2.799484 4.022735 + 23 C 4.128353 3.687172 4.371575 3.325739 4.629133 + 24 C 4.921807 4.162264 4.626582 3.538321 5.092446 + 25 C 4.679818 3.655649 4.293088 3.278880 5.021764 + 26 C 3.526300 2.387332 3.622430 2.736642 4.467084 + 27 H 2.461144 2.671719 4.033614 3.303787 4.113256 + 28 H 4.801467 4.568512 5.064972 4.080929 5.121132 + 29 H 5.984556 5.243779 5.451600 4.386125 5.849582 + 30 H 5.627898 4.522125 4.943133 4.012046 5.740050 + 31 H 3.828935 2.588499 3.861319 3.200781 4.845363 + 32 H 4.737716 3.756432 2.759029 2.831583 3.819338 + 33 C 2.753715 3.857425 4.437301 4.668045 4.133978 + 34 H 3.766651 4.819306 4.846831 5.163642 4.307780 + 35 H 3.064181 4.146147 4.932019 5.274032 4.752877 + 36 H 2.616303 3.826142 5.011598 5.018077 4.773347 + 37 H 2.853542 3.259413 3.408106 3.988985 3.620818 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087733 0.000000 + 18 H 1.090552 1.769242 0.000000 + 19 C 1.525495 2.194797 2.157861 0.000000 + 20 H 2.203876 2.705711 2.458148 1.086419 0.000000 + 21 C 4.328717 4.539443 5.286790 4.310757 5.352588 + 22 C 4.948720 5.047985 5.821816 5.294911 6.366465 + 23 C 5.390196 5.206142 6.290416 5.899009 6.921107 + 24 C 5.293198 4.902045 6.280711 5.682197 6.603754 + 25 C 4.730917 4.392809 5.798565 4.789288 5.643334 + 26 C 4.209292 4.190345 5.276980 4.006342 4.931260 + 27 H 5.432334 5.667207 6.182068 5.843122 6.929332 + 28 H 6.137634 5.917232 6.953109 6.803821 7.827849 + 29 H 5.984421 5.434603 6.936141 6.466478 7.323272 + 30 H 5.079571 4.597020 6.145411 5.020117 5.721138 + 31 H 4.179526 4.249324 5.237147 3.592974 4.394046 + 32 H 2.161266 2.452052 3.052900 1.092680 1.769366 + 33 C 5.815728 6.612504 6.027910 6.092058 6.991822 + 34 H 6.194652 6.968181 6.257564 6.667399 7.531483 + 35 H 6.176977 7.073625 6.338706 6.232078 7.042758 + 36 H 6.467200 7.173326 6.808814 6.719359 7.680271 + 37 H 4.288414 5.293963 4.468409 4.027509 4.735831 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393351 0.000000 + 23 C 2.394193 1.386725 0.000000 + 24 C 2.765048 2.410185 1.389695 0.000000 + 25 C 2.397603 2.791479 2.410749 1.392529 0.000000 + 26 C 1.395810 2.428662 2.784460 2.405657 1.383046 + 27 H 2.145134 1.080900 2.157215 3.397530 3.872166 + 28 H 3.376041 2.138701 1.081805 2.145404 3.390583 + 29 H 3.846669 3.388229 2.145381 1.081621 2.147569 + 30 H 3.379518 3.873096 3.391079 2.149563 1.081626 + 31 H 2.146262 3.402010 3.867416 3.396174 2.154903 + 32 H 3.772222 4.872912 5.386498 4.996499 3.944102 + 33 C 4.676382 4.595628 5.832201 6.895600 6.946633 + 34 H 5.497595 5.247768 6.362065 7.480514 7.655024 + 35 H 5.199901 5.349506 6.656704 7.636676 7.528669 + 36 H 4.545843 4.293442 5.524095 6.685668 6.846420 + 37 H 4.398326 5.061531 6.312278 6.913762 6.443512 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402189 0.000000 + 28 H 3.866253 2.483985 0.000000 + 29 H 3.384070 4.291265 2.470044 0.000000 + 30 H 2.136839 4.953768 4.283991 2.474942 0.000000 + 31 H 1.083156 4.283650 4.949217 4.290549 2.482441 + 32 H 3.186843 5.571024 6.367075 5.773361 4.075954 + 33 C 5.955206 3.838529 6.140139 7.858144 7.936624 + 34 H 6.766642 4.435212 6.532272 8.377289 8.652026 + 35 H 6.409713 4.671629 7.058501 8.643547 8.472376 + 36 H 5.909178 3.396745 5.748888 7.632406 7.880475 + 37 H 5.224958 4.850482 6.997343 7.943040 7.205328 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.645873 0.000000 + 33 C 6.320677 6.407677 0.000000 + 34 H 7.194248 7.089356 1.091999 0.000000 + 35 H 6.611969 6.590191 1.089446 1.771271 0.000000 + 36 H 6.368151 6.881980 1.092514 1.758758 1.768955 + 37 H 5.136871 4.489162 2.734859 3.448223 2.399579 + 36 37 + 36 H 0.000000 + 37 H 3.538024 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.220928 -0.762526 0.450905 + 2 6 0 2.506571 -0.943252 -1.052854 + 3 8 0 3.576789 -1.475508 -1.322504 + 4 8 0 1.613515 -0.593257 -1.890488 + 5 1 0 0.439181 -0.008782 -1.559714 + 6 1 0 3.166332 -0.507911 0.932908 + 7 7 0 1.214896 0.251076 0.803990 + 8 6 0 1.396710 1.539095 0.526298 + 9 6 0 0.426118 2.495666 0.699218 + 10 1 0 -0.456997 2.243805 1.274874 + 11 8 0 -0.327793 1.832184 -1.164131 + 12 7 0 -0.488422 0.603994 -1.264979 + 13 6 0 0.285972 -0.239139 1.838246 + 14 1 0 -0.704639 -0.415782 1.416097 + 15 1 0 0.196244 0.506378 2.626720 + 16 6 0 0.925560 -1.543802 2.304866 + 17 1 0 0.184198 -2.244178 2.683044 + 18 1 0 1.650412 -1.343635 3.094693 + 19 6 0 1.640763 -2.043585 1.053532 + 20 1 0 2.417139 -2.777423 1.251089 + 21 6 0 -1.665835 0.016800 -0.791419 + 22 6 0 -2.665861 0.775934 -0.187190 + 23 6 0 -3.791067 0.132035 0.305063 + 24 6 0 -3.919223 -1.247229 0.193451 + 25 6 0 -2.916350 -1.994625 -0.418745 + 26 6 0 -1.785296 -1.368779 -0.910528 + 27 1 0 -2.556085 1.849100 -0.119306 + 28 1 0 -4.574346 0.710921 0.775877 + 29 1 0 -4.801154 -1.740782 0.578818 + 30 1 0 -3.018312 -3.067519 -0.510485 + 31 1 0 -0.992788 -1.931907 -1.388067 + 32 1 0 0.920615 -2.477914 0.355897 + 33 6 0 0.640303 3.923617 0.343068 + 34 1 0 0.688633 4.553008 1.234130 + 35 1 0 1.560386 4.055354 -0.225249 + 36 1 0 -0.193174 4.285007 -0.263810 + 37 1 0 2.293180 1.778167 -0.037062 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4917279 0.3309648 0.2697182 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.5545182787 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.5517964847 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.5444642621 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45956 LenP2D= 93890. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.37D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000243 0.000054 -0.000018 Ang= 0.03 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20483307. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 1250. + Iteration 1 A*A^-1 deviation from orthogonality is 6.20D-15 for 1437 763. + Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 814. + Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 993 104. + Error on total polarization charges = 0.04346 + SCF Done: E(RM062X) = -879.404445116 A.U. after 9 cycles + NFock= 9 Conv=0.46D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45956 LenP2D= 93890. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000065394 0.000001925 -0.000012987 + 2 6 0.000067431 0.000026083 0.000007319 + 3 8 -0.000007630 -0.000018404 0.000005726 + 4 8 -0.000018954 -0.000023727 -0.000024145 + 5 1 0.000146191 -0.000064887 -0.000040898 + 6 1 -0.000011936 0.000013394 0.000017145 + 7 7 0.000027153 -0.000056592 0.000062137 + 8 6 -0.000021629 0.000036917 -0.000003901 + 9 6 0.000032398 -0.000009978 -0.000012708 + 10 1 0.000015345 0.000018224 0.000017070 + 11 8 -0.000016155 -0.000061867 -0.000000402 + 12 7 -0.000125800 0.000107023 0.000006916 + 13 6 -0.000012431 0.000021416 0.000005827 + 14 1 0.000014632 -0.000008653 0.000005332 + 15 1 -0.000011186 0.000005194 -0.000001912 + 16 6 -0.000009627 -0.000004094 0.000003915 + 17 1 0.000007275 -0.000003023 0.000017544 + 18 1 -0.000004248 0.000013610 -0.000000017 + 19 6 0.000008287 -0.000011391 -0.000002596 + 20 1 -0.000011037 -0.000010237 0.000003536 + 21 6 -0.000002008 0.000006663 0.000011911 + 22 6 -0.000011370 0.000003760 -0.000017865 + 23 6 0.000001591 0.000006927 -0.000006719 + 24 6 -0.000000595 0.000003121 -0.000004916 + 25 6 0.000001962 -0.000000551 -0.000001284 + 26 6 0.000003617 -0.000000487 0.000002781 + 27 1 -0.000000443 0.000000924 -0.000009533 + 28 1 -0.000001100 0.000004678 -0.000008683 + 29 1 -0.000003212 0.000004927 -0.000005952 + 30 1 -0.000001257 0.000001799 0.000000910 + 31 1 -0.000003795 -0.000001892 -0.000003378 + 32 1 -0.000007948 0.000009307 0.000006811 + 33 6 0.000012707 -0.000012113 -0.000009924 + 34 1 -0.000005592 0.000000919 -0.000002295 + 35 1 0.000006693 -0.000000425 -0.000001369 + 36 1 0.000004519 0.000001657 -0.000010246 + 37 1 0.000003548 -0.000000147 0.000006850 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000146191 RMS 0.000027998 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000255999 RMS 0.000036626 + Search for a saddle point. + Step number 46 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 17 21 23 24 25 + 27 28 30 35 37 + 38 39 40 41 42 + 43 44 45 46 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 + Eigenvalues --- -0.15089 -0.00023 0.00129 0.00218 0.00401 + Eigenvalues --- 0.00626 0.01418 0.01677 0.01728 0.01828 + Eigenvalues --- 0.01889 0.01940 0.02122 0.02255 0.02282 + Eigenvalues --- 0.02379 0.02399 0.02613 0.02803 0.02865 + Eigenvalues --- 0.02911 0.02924 0.03613 0.03832 0.04000 + Eigenvalues --- 0.04068 0.04337 0.04665 0.04876 0.05086 + Eigenvalues --- 0.05491 0.05553 0.05687 0.05913 0.06168 + Eigenvalues --- 0.06531 0.06841 0.07149 0.07422 0.08852 + Eigenvalues --- 0.09296 0.09544 0.10462 0.10668 0.10905 + Eigenvalues --- 0.11305 0.11930 0.12061 0.12333 0.12903 + Eigenvalues --- 0.13693 0.14454 0.14749 0.15509 0.15838 + Eigenvalues --- 0.17558 0.18119 0.18894 0.18923 0.19368 + Eigenvalues --- 0.20026 0.21150 0.21712 0.22003 0.22718 + Eigenvalues --- 0.24352 0.24414 0.27153 0.27551 0.27713 + Eigenvalues --- 0.29034 0.30208 0.30446 0.31850 0.32713 + Eigenvalues --- 0.32846 0.32875 0.33163 0.33206 0.33491 + Eigenvalues --- 0.33673 0.33829 0.34133 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35526 0.35570 0.35714 0.35725 + Eigenvalues --- 0.35758 0.36623 0.38099 0.41078 0.42661 + Eigenvalues --- 0.45083 0.45726 0.47170 0.50676 0.52107 + Eigenvalues --- 0.54371 0.63056 0.79067 1.28729 2.83214 + Eigenvectors required to have negative eigenvalues: + R7 R15 R11 R8 R9 + 1 -0.40472 -0.38997 -0.26061 0.25756 0.22769 + D26 D24 A2 D39 D13 + 1 0.20792 0.19622 0.17116 0.15519 -0.15019 + RFO step: Lambda0=4.353923317D-07 Lambda=-2.32060722D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.09587584 RMS(Int)= 0.00577098 + Iteration 2 RMS(Cart)= 0.00790487 RMS(Int)= 0.00032341 + Iteration 3 RMS(Cart)= 0.00005022 RMS(Int)= 0.00032155 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032155 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91260 0.00006 0.00000 0.00619 0.00619 2.91879 + R2 2.06227 -0.00000 0.00000 -0.00065 -0.00065 2.06161 + R3 2.77999 -0.00002 0.00000 0.00128 0.00108 2.78107 + R4 2.89126 0.00001 0.00000 0.00251 0.00277 2.89403 + R5 2.31549 -0.00000 0.00000 0.00171 0.00171 2.31720 + R6 2.40647 0.00006 0.00000 -0.00395 -0.00395 2.40252 + R7 2.55643 0.00000 0.00000 0.04062 0.04062 2.59705 + R8 2.17344 0.00016 0.00000 -0.01481 -0.01481 2.15863 + R9 2.51352 0.00004 0.00000 -0.01059 -0.01059 2.50294 + R10 2.78560 -0.00000 0.00000 0.00011 -0.00029 2.78531 + R11 2.59587 -0.00003 0.00000 0.01055 0.01055 2.60641 + R12 2.05119 -0.00000 0.00000 -0.00006 -0.00006 2.05113 + R13 2.04816 -0.00000 0.00000 -0.00117 -0.00117 2.04699 + R14 2.81040 -0.00000 0.00000 -0.00121 -0.00121 2.80919 + R15 2.34845 -0.00006 0.00000 0.01587 0.01587 2.36433 + R16 2.64248 0.00001 0.00000 -0.00298 -0.00298 2.63950 + R17 2.06207 -0.00002 0.00000 -0.00112 -0.00112 2.06096 + R18 2.05758 0.00000 0.00000 -0.00130 -0.00130 2.05628 + R19 2.88389 -0.00001 0.00000 -0.00308 -0.00315 2.88075 + R20 2.05552 0.00000 0.00000 -0.00033 -0.00033 2.05519 + R21 2.06085 0.00000 0.00000 0.00102 0.00102 2.06186 + R22 2.88277 0.00001 0.00000 0.00082 0.00119 2.88396 + R23 2.05303 -0.00000 0.00000 -0.00086 -0.00086 2.05217 + R24 2.06487 -0.00000 0.00000 -0.00015 -0.00015 2.06471 + R25 2.63305 0.00000 0.00000 0.00057 0.00057 2.63362 + R26 2.63770 0.00000 0.00000 0.00109 0.00109 2.63879 + R27 2.62053 -0.00000 0.00000 0.00026 0.00026 2.62079 + R28 2.04260 -0.00000 0.00000 -0.00002 -0.00002 2.04259 + R29 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6.107139 4.076585 4.184743 3.612422 3.018032 + 23 C 7.058825 5.058768 5.362973 4.812114 4.043967 + 24 C 7.221262 5.403019 5.989663 5.716496 5.011676 + 25 C 6.470066 4.877195 5.632736 5.667251 5.165057 + 26 C 5.408120 3.844159 4.526223 4.697409 4.414606 + 27 H 6.296249 4.241816 4.017340 3.134170 2.550961 + 28 H 7.878156 5.832775 6.017717 5.273948 4.400411 + 29 H 8.134004 6.356438 6.988725 6.687812 5.910020 + 30 H 6.918246 5.548240 6.438522 6.612007 6.139506 + 31 H 5.028215 3.825606 4.612702 5.063565 4.974127 + 32 H 3.039654 2.811418 4.084505 5.075638 5.091302 + 33 C 5.068798 3.746054 2.506807 1.486560 2.208875 + 34 H 5.689077 4.397276 3.234598 2.138279 2.503011 + 35 H 4.849669 3.946689 2.622419 2.141747 3.090699 + 36 H 5.837920 4.369251 3.214299 2.122683 2.640587 + 37 H 2.548691 2.042198 1.085409 2.131130 3.084511 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.251147 0.000000 + 13 C 3.736429 3.358776 0.000000 + 14 H 3.553762 2.950110 1.090611 0.000000 + 15 H 3.996904 3.914330 1.088138 1.771930 0.000000 + 16 C 5.068996 4.525710 1.524426 2.161888 2.207003 + 17 H 5.765960 5.113599 2.181864 2.416608 2.728502 + 18 H 5.646702 5.287515 2.154115 3.041586 2.429568 + 19 C 4.980319 4.263735 2.378091 2.804125 3.340859 + 20 H 5.970503 5.266280 3.360201 3.850130 4.225925 + 21 C 2.289137 1.396762 3.332163 2.523987 3.853118 + 22 C 2.744030 2.434695 3.780644 2.954254 3.942594 + 23 C 4.127076 3.686680 4.416189 3.444216 4.531313 + 24 C 4.924306 4.163612 4.650878 3.571095 4.989442 + 25 C 4.684451 3.656486 4.305351 3.238920 4.928471 + 26 C 3.532981 2.388294 3.644295 2.703540 4.391574 + 27 H 2.457455 2.671476 4.106876 3.501518 4.050861 + 28 H 4.797456 4.567397 5.112980 4.223932 5.024567 + 29 H 5.986408 5.245087 5.468619 4.405565 5.742756 + 30 H 5.633157 4.522739 4.939095 3.921857 5.647443 + 31 H 3.839020 2.590834 3.869813 3.112067 4.785089 + 32 H 4.913211 3.974115 2.733995 2.725644 3.799833 + 33 C 2.691719 3.818296 4.467994 4.801991 4.129483 + 34 H 3.654756 4.741354 4.890157 5.284647 4.319920 + 35 H 3.136786 4.221300 4.932151 5.390170 4.708435 + 36 H 2.462831 3.699419 5.058098 5.179933 4.798822 + 37 H 2.832399 3.254709 3.410677 4.017326 3.639105 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087558 0.000000 + 18 H 1.091091 1.769945 0.000000 + 19 C 1.526127 2.201085 2.157397 0.000000 + 20 H 2.204852 2.701687 2.468791 1.085964 0.000000 + 21 C 4.491983 4.795778 5.392982 4.482223 5.532969 + 22 C 5.103710 5.299175 5.918157 5.449343 6.528829 + 23 C 5.558098 5.481356 6.421034 6.056084 7.099657 + 24 C 5.480834 5.208210 6.454464 5.852981 6.813117 + 25 C 4.929809 4.712192 5.988260 4.977121 5.877479 + 26 C 4.399978 4.485885 5.436829 4.202937 5.157993 + 27 H 5.563344 5.883899 6.240648 5.979968 7.064470 + 28 H 6.292696 6.173912 7.071151 6.948684 7.992386 + 29 H 6.169039 5.736053 7.122971 6.630300 7.534174 + 30 H 5.277121 4.913813 6.356922 5.204495 5.970134 + 31 H 4.361118 4.522919 5.398085 3.795867 4.635988 + 32 H 2.162675 2.471050 3.056379 1.092599 1.768551 + 33 C 5.790537 6.624800 5.898986 6.095126 6.964794 + 34 H 6.190987 6.972385 6.174066 6.708275 7.556854 + 35 H 6.097708 7.033291 6.118627 6.211606 6.975879 + 36 H 6.467061 7.238881 6.713223 6.699782 7.627289 + 37 H 4.237264 5.267320 4.328894 4.006690 4.688155 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393653 0.000000 + 23 C 2.395443 1.386863 0.000000 + 24 C 2.767984 2.410885 1.389561 0.000000 + 25 C 2.399095 2.790538 2.409352 1.392401 0.000000 + 26 C 1.396388 2.427583 2.783402 2.406309 1.383211 + 27 H 2.145469 1.080890 2.156533 3.397502 3.871225 + 28 H 3.376866 2.138467 1.081894 2.145172 3.389490 + 29 H 3.849566 3.388928 2.145568 1.081583 2.148104 + 30 H 3.380554 3.872221 3.390036 2.149426 1.081688 + 31 H 2.146671 3.401417 3.866455 3.396357 2.154564 + 32 H 4.003411 5.078983 5.580455 5.190318 4.158146 + 33 C 4.633990 4.555757 5.791956 6.853998 6.903783 + 34 H 5.381977 5.089916 6.192030 7.329508 7.533181 + 35 H 5.256980 5.398814 6.692795 7.671544 7.569270 + 36 H 4.468634 4.275640 5.532068 6.671689 6.792886 + 37 H 4.385416 5.049129 6.295534 6.895583 6.425963 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.401692 0.000000 + 28 H 3.865284 2.482253 0.000000 + 29 H 3.384964 4.290973 2.470172 0.000000 + 30 H 2.136563 4.952893 4.283403 2.475765 0.000000 + 31 H 1.083230 4.284006 4.948342 4.290873 2.481081 + 32 H 3.436226 5.764958 6.546904 5.947504 4.267415 + 33 C 5.913951 3.803867 6.102052 7.816449 7.893112 + 34 H 6.666687 4.258960 6.341924 8.218652 8.538931 + 35 H 6.461139 4.726864 7.087209 8.672110 8.509926 + 36 H 5.826211 3.406717 5.791406 7.632537 7.819567 + 37 H 5.211539 4.843904 6.980203 7.923055 7.185967 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.908467 0.000000 + 33 C 6.282201 6.471176 0.000000 + 34 H 7.123197 7.162826 1.091262 0.000000 + 35 H 6.668026 6.663440 1.089076 1.772847 0.000000 + 36 H 6.259446 6.922963 1.093945 1.758739 1.768364 + 37 H 5.126515 4.519370 2.722536 3.535867 2.385064 + 36 37 + 36 H 0.000000 + 37 H 3.426114 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.291529 -0.642572 0.394358 + 2 6 0 2.498940 -0.866375 -1.119760 + 3 8 0 3.551204 -1.423490 -1.412940 + 4 8 0 1.576343 -0.532455 -1.928256 + 5 1 0 0.379637 0.042222 -1.572815 + 6 1 0 3.236364 -0.273379 0.795824 + 7 7 0 1.226573 0.292928 0.790016 + 8 6 0 1.311245 1.583084 0.502581 + 9 6 0 0.288690 2.489920 0.687978 + 10 1 0 -0.559855 2.207285 1.299084 + 11 8 0 -0.445230 1.847261 -1.134289 + 12 7 0 -0.565822 0.609917 -1.275031 + 13 6 0 0.354498 -0.283102 1.829306 + 14 1 0 -0.577153 -0.646521 1.394123 + 15 1 0 0.121834 0.473438 2.576005 + 16 6 0 1.185744 -1.447586 2.355499 + 17 1 0 0.573057 -2.204549 2.839654 + 18 1 0 1.920961 -1.081594 3.073821 + 19 6 0 1.891115 -1.943465 1.096286 + 20 1 0 2.756025 -2.570761 1.290572 + 21 6 0 -1.703052 -0.032177 -0.779686 + 22 6 0 -2.722282 0.676967 -0.146792 + 23 6 0 -3.804977 -0.019403 0.369183 + 24 6 0 -3.875393 -1.402270 0.252553 + 25 6 0 -2.856165 -2.099678 -0.390546 + 26 6 0 -1.766791 -1.421319 -0.906654 + 27 1 0 -2.660693 1.753712 -0.075017 + 28 1 0 -4.601251 0.522036 0.862421 + 29 1 0 -4.724592 -1.936461 0.656685 + 30 1 0 -2.911411 -3.175717 -0.486135 + 31 1 0 -0.962488 -1.946978 -1.406821 + 32 1 0 1.193123 -2.499548 0.465927 + 33 6 0 0.435465 3.925723 0.331903 + 34 1 0 0.272533 4.565780 1.200601 + 35 1 0 1.421034 4.137559 -0.080242 + 36 1 0 -0.313958 4.199514 -0.416508 + 37 1 0 2.181641 1.877032 -0.075448 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4883351 0.3262362 0.2684224 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1528.5141392113 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1528.5114226451 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1528.5040686731 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45877 LenP2D= 93639. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.48D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999674 0.001714 -0.011587 -0.022697 Ang= 2.93 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20451963. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 220. + Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 972 352. + Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 220. + Iteration 1 A^-1*A deviation from orthogonality is 3.98D-14 for 832 776. + Error on total polarization charges = 0.04340 + SCF Done: E(RM062X) = -879.403852313 A.U. after 13 cycles + NFock= 13 Conv=0.39D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.61 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45877 LenP2D= 93639. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001532593 -0.000562725 0.000613574 + 2 6 -0.001429651 -0.002091468 0.000506570 + 3 8 0.000292948 0.000909839 -0.000109327 + 4 8 0.000904038 0.000892514 0.001192078 + 5 1 -0.003268410 0.000808206 -0.000006308 + 6 1 0.000418868 -0.000181927 -0.000290330 + 7 7 -0.001648188 0.001777585 -0.002650550 + 8 6 0.001182005 -0.000203975 0.001424889 + 9 6 -0.001710140 -0.000353255 -0.002039863 + 10 1 -0.000625058 -0.000958133 -0.000696436 + 11 8 0.000977703 -0.001311983 0.001506247 + 12 7 0.002253508 -0.000151420 0.000736302 + 13 6 0.000823901 0.000067346 -0.000245704 + 14 1 -0.001115053 0.000458347 -0.000896822 + 15 1 0.000461355 -0.000139359 -0.000119713 + 16 6 0.000558287 0.000007723 0.000245441 + 17 1 -0.000421353 -0.000050670 -0.000519942 + 18 1 -0.000061708 -0.000210735 0.000203956 + 19 6 -0.000071514 0.000329275 0.000352318 + 20 1 0.000033153 -0.000056881 0.000029405 + 21 6 0.000690802 0.000053801 -0.000114260 + 22 6 0.000109425 0.000075472 0.000448553 + 23 6 -0.000053524 -0.000075180 -0.000025176 + 24 6 -0.000147983 0.000027664 -0.000037571 + 25 6 0.000046340 0.000033344 -0.000064358 + 26 6 0.000073891 -0.000254382 0.000059379 + 27 1 -0.000073359 -0.000096594 0.000023869 + 28 1 0.000005700 0.000015179 -0.000004852 + 29 1 0.000007562 -0.000019741 0.000002570 + 30 1 -0.000014804 0.000002236 -0.000080892 + 31 1 0.000053680 0.000025959 0.000077509 + 32 1 -0.000180292 -0.000095225 0.000058721 + 33 6 -0.000158884 0.001408337 0.000838308 + 34 1 0.000644914 0.000085995 -0.000182384 + 35 1 -0.000122860 -0.000082417 -0.000322759 + 36 1 -0.000008503 -0.000028806 0.000321964 + 37 1 0.000040611 -0.000053947 -0.000234411 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003268410 RMS 0.000794322 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.018105133 RMS 0.002261965 + Search for a saddle point. + Step number 47 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 46 47 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 + Eigenvalues --- -0.15194 0.00125 0.00139 0.00220 0.00418 + Eigenvalues --- 0.00640 0.01419 0.01679 0.01729 0.01829 + Eigenvalues --- 0.01890 0.01941 0.02123 0.02256 0.02284 + Eigenvalues --- 0.02381 0.02401 0.02616 0.02812 0.02866 + Eigenvalues --- 0.02911 0.02925 0.03628 0.03845 0.04001 + Eigenvalues --- 0.04075 0.04338 0.04668 0.04884 0.05090 + Eigenvalues --- 0.05492 0.05553 0.05687 0.05913 0.06169 + Eigenvalues --- 0.06529 0.06851 0.07151 0.07426 0.08860 + Eigenvalues --- 0.09299 0.09545 0.10462 0.10688 0.10906 + Eigenvalues --- 0.11305 0.11930 0.12061 0.12333 0.12907 + Eigenvalues --- 0.13698 0.14460 0.14758 0.15526 0.15854 + Eigenvalues --- 0.17570 0.18123 0.18908 0.18982 0.19395 + Eigenvalues --- 0.20075 0.21153 0.21738 0.22019 0.22766 + Eigenvalues --- 0.24401 0.24556 0.27258 0.27572 0.27708 + Eigenvalues --- 0.29055 0.30219 0.30502 0.31854 0.32713 + Eigenvalues --- 0.32849 0.32885 0.33164 0.33207 0.33492 + Eigenvalues --- 0.33675 0.33831 0.34134 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35714 0.35725 + Eigenvalues --- 0.35758 0.36624 0.38116 0.41078 0.42663 + Eigenvalues --- 0.45086 0.45728 0.47177 0.50677 0.52111 + Eigenvalues --- 0.54374 0.63096 0.79067 1.28851 2.83529 + Eigenvectors required to have negative eigenvalues: + R7 R15 R11 R8 R9 + 1 0.40713 0.39051 0.26101 -0.25840 -0.22823 + D26 D24 A2 D39 D13 + 1 -0.20917 -0.19846 -0.16884 -0.15550 0.15271 + RFO step: Lambda0=7.119481368D-04 Lambda=-1.49862621D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.06093658 RMS(Int)= 0.00140461 + Iteration 2 RMS(Cart)= 0.00194722 RMS(Int)= 0.00012862 + Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00012861 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012861 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91879 -0.00377 0.00000 -0.00626 -0.00626 2.91253 + R2 2.06161 0.00022 0.00000 0.00096 0.00096 2.06258 + R3 2.78107 0.00027 0.00000 0.00057 0.00053 2.78160 + R4 2.89403 -0.00053 0.00000 -0.00253 -0.00246 2.89157 + R5 2.31720 -0.00015 0.00000 -0.00144 -0.00144 2.31577 + R6 2.40252 -0.00338 0.00000 0.00314 0.00314 2.40566 + R7 2.59705 -0.00013 0.00000 -0.03370 -0.03370 2.56335 + R8 2.15863 -0.00326 0.00000 0.01154 0.01154 2.17017 + R9 2.50294 0.00000 0.00000 0.01006 0.01006 2.51300 + R10 2.78531 -0.00088 0.00000 0.00024 0.00012 2.78543 + R11 2.60641 0.00116 0.00000 -0.00890 -0.00890 2.59751 + R12 2.05113 0.00016 0.00000 0.00021 0.00021 2.05134 + R13 2.04699 0.00025 0.00000 0.00109 0.00109 2.04808 + R14 2.80919 0.00115 0.00000 0.00234 0.00234 2.81153 + R15 2.36433 -0.00110 0.00000 -0.01518 -0.01518 2.34915 + R16 2.63950 -0.00033 0.00000 0.00274 0.00274 2.64224 + R17 2.06096 0.00111 0.00000 0.00160 0.00160 2.06255 + R18 2.05628 -0.00026 0.00000 0.00030 0.00030 2.05659 + R19 2.88075 0.00168 0.00000 0.00283 0.00277 2.88352 + R20 2.05519 -0.00001 0.00000 0.00030 0.00030 2.05549 + R21 2.06186 -0.00000 0.00000 -0.00064 -0.00064 2.06122 + R22 2.88396 -0.00027 0.00000 -0.00191 -0.00177 2.88219 + R23 2.05217 0.00006 0.00000 0.00055 0.00055 2.05273 + R24 2.06471 0.00015 0.00000 0.00061 0.00061 2.06532 + R25 2.63362 0.00023 0.00000 -0.00052 -0.00052 2.63311 + R26 2.63879 0.00016 0.00000 -0.00078 -0.00078 2.63801 + R27 2.62079 0.00009 0.00000 -0.00031 -0.00031 2.62048 + R28 2.04259 -0.00010 0.00000 -0.00007 -0.00007 2.04251 + R29 2.62589 0.00000 0.00000 0.00037 0.00037 2.62626 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2.18616 -0.01811 0.00000 -0.00822 -0.00822 2.17794 + A11 2.11132 0.00157 0.00000 0.00762 0.00747 2.11879 + A12 1.94905 -0.00126 0.00000 -0.00078 -0.00171 1.94734 + A13 2.17916 -0.00023 0.00000 -0.01904 -0.01884 2.16032 + A14 2.16986 -0.00113 0.00000 -0.01361 -0.01365 2.15621 + A15 2.01599 0.00067 0.00000 0.00303 0.00299 2.01898 + A16 2.08064 0.00034 0.00000 0.00786 0.00781 2.08846 + A17 2.07721 -0.00077 0.00000 -0.00594 -0.00601 2.07121 + A18 2.12897 0.00034 0.00000 0.00677 0.00671 2.13568 + A19 2.05385 0.00039 0.00000 0.00297 0.00292 2.05678 + A20 2.02756 -0.00032 0.00000 0.00571 0.00534 2.03290 + A21 2.13872 -0.00089 0.00000 0.00086 0.00049 2.13921 + A22 2.08658 0.00120 0.00000 0.00503 0.00465 2.09123 + A23 1.93296 -0.00053 0.00000 -0.00117 -0.00113 1.93183 + A24 1.91629 -0.00043 0.00000 -0.00471 -0.00443 1.91185 + A25 1.79189 0.00069 0.00000 0.01235 0.01169 1.80358 + A26 1.89953 0.00009 0.00000 -0.00415 -0.00423 1.89529 + A27 1.92730 0.00034 0.00000 0.00847 0.00851 1.93581 + A28 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7.027424 5.040234 5.394168 4.866358 4.084447 + 24 C 7.175084 5.385962 6.020242 5.768586 5.050824 + 25 C 6.412950 4.854524 5.657734 5.712076 5.194111 + 26 C 5.352351 3.808553 4.542759 4.732749 4.429429 + 27 H 6.285684 4.213027 4.039218 3.180326 2.572986 + 28 H 7.853726 5.819489 6.051672 5.330883 4.446695 + 29 H 8.086494 6.345156 7.022330 6.742651 5.954405 + 30 H 6.854233 5.530259 6.463718 6.655821 6.169055 + 31 H 4.963746 3.786504 4.621395 5.088874 4.979585 + 32 H 3.042263 2.790701 4.068415 5.036730 5.030420 + 33 C 5.104296 3.746415 2.508467 1.487798 2.212339 + 34 H 5.673992 4.380537 3.209592 2.141640 2.539880 + 35 H 4.914257 3.954389 2.626753 2.140686 3.097462 + 36 H 5.906434 4.382837 3.241220 2.124517 2.609847 + 37 H 2.589573 2.048862 1.085522 2.131771 3.082293 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.243115 0.000000 + 13 C 3.695656 3.306710 0.000000 + 14 H 3.467628 2.884091 1.091455 0.000000 + 15 H 4.006068 3.914637 1.088298 1.770058 0.000000 + 16 C 5.016162 4.434947 1.525894 2.169935 2.201703 + 17 H 5.672158 4.980918 2.179859 2.404837 2.740987 + 18 H 5.647412 5.238042 2.157520 3.041057 2.410257 + 19 C 4.913965 4.161298 2.383401 2.847633 3.330963 + 20 H 5.913991 5.166658 3.364315 3.890643 4.209705 + 21 C 2.286688 1.398215 3.283822 2.451826 3.878092 + 22 C 2.747854 2.436403 3.731485 2.839684 3.980180 + 23 C 4.130756 3.687668 4.383139 3.358768 4.590708 + 24 C 4.923825 4.162659 4.632264 3.542237 5.056412 + 25 C 4.680904 3.655538 4.290324 3.253661 4.985071 + 26 C 3.526723 2.386886 3.615259 2.706341 4.426888 + 27 H 2.465164 2.673397 4.050444 3.362464 4.075485 + 28 H 4.804093 4.569079 5.081210 4.126413 5.086962 + 29 H 5.986640 5.244182 5.458682 4.389468 5.817860 + 30 H 5.628528 4.521664 4.937155 3.972847 5.707484 + 31 H 3.828677 2.587814 3.847963 3.152481 4.809257 + 32 H 4.800298 3.831419 2.742921 2.782107 3.805819 + 33 C 2.754339 3.860259 4.443744 4.724243 4.113781 + 34 H 3.737902 4.798576 4.856849 5.206376 4.292487 + 35 H 3.146203 4.217125 4.925842 5.328327 4.711065 + 36 H 2.564252 3.784404 5.027271 5.088974 4.773884 + 37 H 2.866473 3.271073 3.406654 4.006441 3.617058 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087717 0.000000 + 18 H 1.090751 1.770188 0.000000 + 19 C 1.525189 2.196057 2.158166 0.000000 + 20 H 2.205292 2.703094 2.466563 1.086256 0.000000 + 21 C 4.376309 4.624461 5.312828 4.360420 5.405237 + 22 C 4.996839 5.131196 5.849211 5.342009 6.416101 + 23 C 5.446168 5.300331 6.335898 5.945355 6.973758 + 24 C 5.357399 5.010734 6.344024 5.729552 6.662232 + 25 C 4.796998 4.507442 5.864300 4.839074 5.706622 + 26 C 4.267892 4.293170 5.324913 4.059162 4.993291 + 27 H 5.473125 5.737833 6.196252 5.888508 6.974580 + 28 H 6.190828 6.004686 6.996715 6.847930 7.877738 + 29 H 6.050197 5.543643 7.008326 6.511598 7.381785 + 30 H 5.147421 4.714553 6.221974 5.067171 5.786760 + 31 H 4.234417 4.346372 5.283724 3.646242 4.459342 + 32 H 2.159323 2.456231 3.053633 1.092923 1.769270 + 33 C 5.799138 6.612465 5.961237 6.095631 6.983723 + 34 H 6.185789 6.958809 6.211193 6.689507 7.550320 + 35 H 6.136926 7.052858 6.227672 6.229145 7.019801 + 36 H 6.463988 7.200711 6.761091 6.709431 7.656691 + 37 H 4.263720 5.281649 4.399406 4.022857 4.719751 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393380 0.000000 + 23 C 2.394264 1.386700 0.000000 + 24 C 2.765506 2.410401 1.389758 0.000000 + 25 C 2.397974 2.791513 2.410578 1.392471 0.000000 + 26 C 1.395977 2.428549 2.784186 2.405663 1.383088 + 27 H 2.145382 1.080851 2.156832 3.397442 3.872135 + 28 H 3.376011 2.138530 1.081818 2.145467 3.390460 + 29 H 3.847125 3.388403 2.145469 1.081619 2.147634 + 30 H 3.379760 3.873128 3.391037 2.149623 1.081625 + 31 H 2.146443 3.401996 3.867165 3.396077 2.154780 + 32 H 3.840952 4.932567 5.436589 5.041327 3.994033 + 33 C 4.686015 4.617781 5.856949 6.915202 6.958249 + 34 H 5.464313 5.203820 6.315714 7.439591 7.621685 + 35 H 5.267204 5.422830 6.724625 7.698851 7.586502 + 36 H 4.541883 4.332131 5.579880 6.726220 6.859177 + 37 H 4.408598 5.080316 6.329696 6.925556 6.448953 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402274 0.000000 + 28 H 3.865992 2.483203 0.000000 + 29 H 3.384153 4.291025 2.470157 0.000000 + 30 H 2.136747 4.953726 4.284059 2.475240 0.000000 + 31 H 1.083175 4.283966 4.948976 4.290506 2.482015 + 32 H 3.254149 5.631494 6.413128 5.809923 4.115739 + 33 C 5.961321 3.868670 6.170488 7.879737 7.945820 + 34 H 6.738249 4.387283 6.481032 8.334906 8.621501 + 35 H 6.468046 4.753684 7.126958 8.704027 8.525794 + 36 H 5.899463 3.454496 5.826935 7.682602 7.887659 + 37 H 5.228385 4.876679 7.018295 7.955074 7.207013 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.720050 0.000000 + 33 C 6.320266 6.438765 0.000000 + 34 H 7.173804 7.123597 1.091467 0.000000 + 35 H 6.664345 6.634772 1.089374 1.771741 0.000000 + 36 H 6.336820 6.898101 1.093204 1.758754 1.768214 + 37 H 5.134107 4.510738 2.733946 3.503263 2.395380 + 36 37 + 36 H 0.000000 + 37 H 3.484133 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.232765 -0.737119 0.429378 + 2 6 0 2.483748 -0.955856 -1.075482 + 3 8 0 3.535677 -1.520532 -1.351734 + 4 8 0 1.587477 -0.596057 -1.904835 + 5 1 0 0.416193 -0.000278 -1.568471 + 6 1 0 3.185241 -0.442857 0.873793 + 7 7 0 1.216497 0.266882 0.784119 + 8 6 0 1.390089 1.556006 0.507620 + 9 6 0 0.412791 2.507527 0.677518 + 10 1 0 -0.462246 2.255046 1.265035 + 11 8 0 -0.359713 1.835490 -1.162239 + 12 7 0 -0.510771 0.605864 -1.264888 + 13 6 0 0.303675 -0.231529 1.828618 + 14 1 0 -0.671548 -0.475938 1.403789 + 15 1 0 0.168477 0.534535 2.589709 + 16 6 0 1.005215 -1.486557 2.339597 + 17 1 0 0.303760 -2.197093 2.771139 + 18 1 0 1.742465 -1.218750 3.097542 + 19 6 0 1.705616 -2.012230 1.090874 + 20 1 0 2.506703 -2.717295 1.293591 + 21 6 0 -1.676838 0.005736 -0.779976 + 22 6 0 -2.685313 0.753930 -0.176078 + 23 6 0 -3.799759 0.097043 0.323368 + 24 6 0 -3.910103 -1.284328 0.218165 + 25 6 0 -2.899719 -2.020724 -0.394876 + 26 6 0 -1.778905 -1.381872 -0.893453 + 27 1 0 -2.591473 1.828979 -0.115225 + 28 1 0 -4.589167 0.667652 0.794080 + 29 1 0 -4.784211 -1.787790 0.608501 + 30 1 0 -2.987770 -3.095192 -0.482514 + 31 1 0 -0.981423 -1.936506 -1.372693 + 32 1 0 0.980189 -2.490929 0.428240 + 33 6 0 0.622717 3.937038 0.322589 + 34 1 0 0.563007 4.578002 1.204009 + 35 1 0 1.589886 4.089991 -0.154825 + 36 1 0 -0.156316 4.265884 -0.370276 + 37 1 0 2.284768 1.799714 -0.056749 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4884413 0.3304697 0.2693557 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1531.3467915952 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1531.3440723022 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1531.3367550105 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45920 LenP2D= 93799. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.39D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999791 0.002868 0.007233 0.018912 Ang= 2.34 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20404992. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 348. + Iteration 1 A*A^-1 deviation from orthogonality is 5.45D-15 for 983 117. + Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 232. + Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1541 79. + Error on total polarization charges = 0.04344 + SCF Done: E(RM062X) = -879.404312278 A.U. after 13 cycles + NFock= 13 Conv=0.45D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.59 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45920 LenP2D= 93799. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000951764 0.000465875 0.000182692 + 2 6 -0.000531692 0.000141651 -0.000191322 + 3 8 0.000047704 0.000011834 0.000072645 + 4 8 0.000170463 -0.000117167 -0.000113773 + 5 1 -0.000331259 0.000102825 0.000303783 + 6 1 0.000030950 -0.000237602 0.000079619 + 7 7 0.000120373 -0.000020233 0.000249645 + 8 6 -0.000339494 -0.000384979 -0.000619796 + 9 6 0.000331652 0.000212107 0.000761634 + 10 1 -0.000361307 -0.000126991 -0.000541740 + 11 8 0.000100123 0.000990274 -0.000343965 + 12 7 0.000584571 -0.000662743 0.000401017 + 13 6 -0.000167491 -0.000300002 0.000028334 + 14 1 0.000026229 0.000054244 0.000245044 + 15 1 0.000082884 0.000059047 0.000063239 + 16 6 -0.000132775 0.000132689 -0.000061080 + 17 1 -0.000131269 0.000070204 -0.000091665 + 18 1 0.000002816 -0.000070525 0.000065475 + 19 6 -0.000434560 0.000047495 -0.000125615 + 20 1 0.000081683 0.000113180 0.000018008 + 21 6 -0.000268208 -0.000141585 -0.000276747 + 22 6 0.000167870 -0.000044498 0.000092919 + 23 6 -0.000000977 -0.000024415 -0.000006053 + 24 6 0.000033338 -0.000003369 0.000003808 + 25 6 -0.000054085 0.000040783 -0.000007898 + 26 6 -0.000045303 0.000050562 -0.000085441 + 27 1 0.000089550 0.000053211 0.000050030 + 28 1 -0.000005362 -0.000001740 -0.000014755 + 29 1 0.000001071 0.000008298 0.000003180 + 30 1 -0.000002261 0.000000398 0.000016522 + 31 1 0.000081762 0.000011604 0.000070744 + 32 1 0.000109590 -0.000089686 -0.000031845 + 33 6 -0.000200588 -0.000273334 -0.000211888 + 34 1 0.000241106 -0.000025045 0.000017882 + 35 1 -0.000097429 -0.000069360 -0.000144439 + 36 1 -0.000116737 0.000040983 0.000156479 + 37 1 -0.000034702 -0.000013991 -0.000014679 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000990274 RMS 0.000248538 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001708785 RMS 0.000309951 + Search for a saddle point. + Step number 48 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 21 23 24 25 28 + 38 39 40 41 42 + 43 44 45 46 47 + 48 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.14688 0.00058 0.00154 0.00298 0.00572 + Eigenvalues --- 0.00741 0.01419 0.01603 0.01698 0.01813 + Eigenvalues --- 0.01891 0.01937 0.02132 0.02252 0.02280 + Eigenvalues --- 0.02381 0.02400 0.02616 0.02778 0.02866 + Eigenvalues --- 0.02901 0.02919 0.03620 0.03840 0.04002 + Eigenvalues --- 0.04072 0.04338 0.04671 0.04873 0.05081 + Eigenvalues --- 0.05494 0.05553 0.05686 0.05914 0.06169 + Eigenvalues --- 0.06519 0.06840 0.07147 0.07429 0.08849 + Eigenvalues --- 0.09296 0.09549 0.10462 0.10678 0.10905 + Eigenvalues --- 0.11305 0.11930 0.12061 0.12333 0.12905 + Eigenvalues --- 0.13693 0.14456 0.14751 0.15498 0.15834 + Eigenvalues --- 0.17554 0.18121 0.18880 0.18917 0.19369 + Eigenvalues --- 0.20058 0.21156 0.21723 0.22016 0.22740 + Eigenvalues --- 0.24374 0.24469 0.27189 0.27567 0.27714 + Eigenvalues --- 0.29045 0.30215 0.30465 0.31855 0.32713 + Eigenvalues --- 0.32847 0.32879 0.33163 0.33207 0.33491 + Eigenvalues --- 0.33671 0.33830 0.34134 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35526 0.35570 0.35714 0.35726 + Eigenvalues --- 0.35758 0.36624 0.38102 0.41078 0.42662 + Eigenvalues --- 0.45085 0.45727 0.47173 0.50677 0.52108 + Eigenvalues --- 0.54373 0.63060 0.79067 1.28979 2.83385 + Eigenvectors required to have negative eigenvalues: + R7 R15 R11 R8 R9 + 1 0.41338 0.38992 0.26219 -0.25985 -0.22744 + D26 D24 A2 D39 D13 + 1 -0.20892 -0.20298 -0.16968 -0.16110 0.14995 + RFO step: Lambda0=2.027277434D-05 Lambda=-5.50374302D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.06844200 RMS(Int)= 0.00780233 + Iteration 2 RMS(Cart)= 0.00933543 RMS(Int)= 0.00017926 + Iteration 3 RMS(Cart)= 0.00015244 RMS(Int)= 0.00013476 + Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013476 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91253 -0.00008 0.00000 0.00101 0.00101 2.91354 + R2 2.06258 -0.00002 0.00000 -0.00113 -0.00113 2.06145 + R3 2.78160 0.00004 0.00000 -0.00190 -0.00193 2.77966 + R4 2.89157 0.00006 0.00000 0.00165 0.00173 2.89330 + R5 2.31577 0.00001 0.00000 -0.00096 -0.00096 2.31481 + R6 2.40566 -0.00041 0.00000 0.00200 0.00200 2.40767 + R7 2.56335 -0.00006 0.00000 -0.04001 -0.04001 2.52333 + R8 2.17017 -0.00041 0.00000 0.01769 0.01769 2.18786 + R9 2.51300 -0.00051 0.00000 0.00280 0.00280 2.51580 + R10 2.78543 0.00026 0.00000 0.00031 0.00020 2.78563 + R11 2.59751 0.00000 0.00000 -0.00631 -0.00631 2.59120 + R12 2.05134 -0.00002 0.00000 -0.00044 -0.00044 2.05090 + R13 2.04808 -0.00003 0.00000 -0.00022 -0.00022 2.04786 + R14 2.81153 -0.00028 0.00000 -0.00347 -0.00347 2.80807 + R15 2.34915 0.00099 0.00000 -0.00298 -0.00298 2.34617 + R16 2.64224 -0.00002 0.00000 0.00138 0.00138 2.64363 + R17 2.06255 -0.00011 0.00000 -0.00161 -0.00161 2.06094 + R18 2.05659 0.00008 0.00000 0.00225 0.00225 2.05883 + R19 2.88352 -0.00034 0.00000 -0.00238 -0.00242 2.88110 + R20 2.05549 -0.00002 0.00000 -0.00005 -0.00005 2.05544 + R21 2.06122 0.00002 0.00000 -0.00032 -0.00032 2.06090 + R22 2.88219 0.00002 0.00000 0.00123 0.00133 2.88352 + R23 2.05273 -0.00000 0.00000 0.00058 0.00058 2.05331 + R24 2.06532 -0.00001 0.00000 -0.00095 -0.00095 2.06437 + R25 2.63311 -0.00011 0.00000 -0.00049 -0.00049 2.63262 + R26 2.63801 -0.00008 0.00000 -0.00143 -0.00143 2.63659 + R27 2.62048 -0.00000 0.00000 -0.00009 -0.00009 2.62039 + R28 2.04251 0.00006 0.00000 0.00042 0.00042 2.04293 + R29 2.62626 -0.00002 0.00000 -0.00014 -0.00015 2.62611 + R30 2.04434 -0.00000 0.00000 -0.00008 -0.00008 2.04426 + R31 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C 6.419356 4.857212 5.639301 5.686672 5.139936 + 26 C 5.373632 3.824600 4.537748 4.727810 4.397756 + 27 H 6.241301 4.155602 3.951786 3.092413 2.466486 + 28 H 7.806980 5.768546 5.974560 5.242552 4.333921 + 29 H 8.062628 6.320576 6.975222 6.682716 5.866579 + 30 H 6.869677 5.542192 6.455794 6.637545 6.120543 + 31 H 5.004749 3.820391 4.636715 5.103703 4.966406 + 32 H 3.043190 2.781577 4.043735 5.007283 4.999040 + 33 C 5.148544 3.745466 2.506422 1.485964 2.212427 + 34 H 5.601316 4.334904 3.144223 2.142683 2.626974 + 35 H 5.014746 3.958400 2.636105 2.135471 3.094430 + 36 H 6.017102 4.421006 3.290765 2.123718 2.526951 + 37 H 2.652933 2.050776 1.085289 2.129495 3.081881 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.241538 0.000000 + 13 C 3.716326 3.309012 0.000000 + 14 H 3.457396 2.879878 1.090602 0.000000 + 15 H 4.085647 3.967054 1.089487 1.766902 0.000000 + 16 C 5.003901 4.384921 1.524613 2.169428 2.199228 + 17 H 5.623566 4.888797 2.174699 2.385819 2.752063 + 18 H 5.686149 5.227600 2.158972 3.033563 2.398251 + 19 C 4.869689 4.093806 2.390735 2.886914 3.325619 + 20 H 5.872200 5.100893 3.363856 3.925068 4.189035 + 21 C 2.284117 1.398947 3.281939 2.445055 3.928899 + 22 C 2.741280 2.434485 3.694118 2.773159 4.001682 + 23 C 4.124474 3.686142 4.337376 3.292012 4.594027 + 24 C 4.917929 4.160937 4.599907 3.512632 5.063118 + 25 C 4.677259 3.655317 4.281968 3.269525 5.009936 + 26 C 3.524406 2.387382 3.623454 2.740159 4.471644 + 27 H 2.454708 2.668681 3.997529 3.270917 4.083471 + 28 H 4.797822 4.567636 5.022124 4.040381 5.073709 + 29 H 5.980612 5.242423 5.420781 4.357467 5.812516 + 30 H 5.626034 4.522432 4.935366 4.006431 5.729035 + 31 H 3.827151 2.588195 3.869943 3.211611 4.856935 + 32 H 4.721620 3.733205 2.772014 2.856405 3.831788 + 33 C 2.753972 3.849443 4.436665 4.650919 4.145963 + 34 H 3.792573 4.831370 4.851126 5.170242 4.328214 + 35 H 2.972673 4.067398 4.939567 5.247777 4.788081 + 36 H 2.674235 3.865145 4.998861 4.986864 4.755048 + 37 H 2.830474 3.240149 3.410653 3.983051 3.629128 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087693 0.000000 + 18 H 1.090583 1.769329 0.000000 + 19 C 1.525895 2.196608 2.155278 0.000000 + 20 H 2.201444 2.709188 2.447004 1.086565 0.000000 + 21 C 4.313415 4.511910 5.277239 4.301994 5.345979 + 22 C 4.917366 5.010039 5.792583 5.273708 6.347014 + 23 C 5.353171 5.161383 6.250361 5.881452 6.906048 + 24 C 5.260438 4.856194 6.243086 5.675452 6.601136 + 25 C 4.709054 4.352540 5.774339 4.793473 5.652514 + 26 C 4.195908 4.158699 5.266390 4.009863 4.938447 + 27 H 5.394219 5.626905 6.146374 5.810100 6.896619 + 28 H 6.094249 5.869259 6.903938 6.780535 7.806174 + 29 H 5.948374 5.385875 6.891545 6.460526 7.321883 + 30 H 5.060464 4.556606 6.121607 5.032375 5.740079 + 31 H 4.170698 4.218955 5.232389 3.601099 4.406268 + 32 H 2.166682 2.457852 3.053567 1.092418 1.768997 + 33 C 5.821465 6.610224 6.054131 6.089213 6.990565 + 34 H 6.196548 6.976692 6.269158 6.646559 7.502583 + 35 H 6.199143 7.082723 6.400529 6.231673 7.051656 + 36 H 6.462400 7.151135 6.818121 6.731865 7.697037 + 37 H 4.299022 5.298397 4.497851 4.028107 4.738858 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393124 0.000000 + 23 C 2.393562 1.386652 0.000000 + 24 C 2.763400 2.409643 1.389679 0.000000 + 25 C 2.396501 2.791549 2.411228 1.392449 0.000000 + 26 C 1.395222 2.429027 2.785135 2.405524 1.383141 + 27 H 2.144511 1.081073 2.158171 3.397854 3.872429 + 28 H 3.375772 2.139082 1.081773 2.145308 3.390834 + 29 H 3.845025 3.387641 2.145083 1.081625 2.147300 + 30 H 3.378774 3.873144 3.391222 2.149216 1.081601 + 31 H 2.145646 3.402025 3.868077 3.396492 2.155687 + 32 H 3.768892 4.866560 5.390199 5.011594 3.964994 + 33 C 4.647879 4.533620 5.762548 6.839248 6.911259 + 34 H 5.509737 5.247874 6.358275 7.480850 7.662361 + 35 H 5.111788 5.234391 6.542785 7.537398 7.447662 + 36 H 4.533430 4.222628 5.429977 6.611498 6.809692 + 37 H 4.376981 5.013705 6.265384 6.882008 6.430488 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402038 0.000000 + 28 H 3.866896 2.486068 0.000000 + 29 H 3.383869 4.291782 2.469484 0.000000 + 30 H 2.137282 4.954027 4.283721 2.474150 0.000000 + 31 H 1.083182 4.282732 4.949848 4.290951 2.484185 + 32 H 3.197481 5.553403 6.368252 5.792349 4.105354 + 33 C 5.934512 3.756334 6.055929 7.796276 7.906982 + 34 H 6.778726 4.425815 6.521978 8.374852 8.660174 + 35 H 6.337151 4.535596 6.934945 8.542606 8.400224 + 36 H 5.903167 3.299462 5.625799 7.545178 7.850889 + 37 H 5.219649 4.783171 6.939637 7.909488 7.201440 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.652367 0.000000 + 33 C 6.315502 6.399063 0.000000 + 34 H 7.207521 7.075350 1.092622 0.000000 + 35 H 6.556188 6.563483 1.089482 1.769888 0.000000 + 36 H 6.390291 6.893937 1.091831 1.758996 1.769888 + 37 H 5.146896 4.479635 2.732950 3.390489 2.407565 + 36 37 + 36 H 0.000000 + 37 H 3.581629 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.233014 -0.735422 0.467417 + 2 6 0 2.536005 -0.897337 -1.035602 + 3 8 0 3.615766 -1.412620 -1.298454 + 4 8 0 1.644191 -0.562626 -1.881722 + 5 1 0 0.469876 -0.019077 -1.552270 + 6 1 0 3.168451 -0.479641 0.966954 + 7 7 0 1.203718 0.255555 0.816937 + 8 6 0 1.358902 1.548383 0.539656 + 9 6 0 0.376187 2.486915 0.723045 + 10 1 0 -0.517923 2.209684 1.269005 + 11 8 0 -0.325204 1.818754 -1.187137 + 12 7 0 -0.474971 0.589336 -1.273848 + 13 6 0 0.271194 -0.257822 1.836639 + 14 1 0 -0.716406 -0.431979 1.408003 + 15 1 0 0.171771 0.473113 2.638406 + 16 6 0 0.911978 -1.567137 2.283332 + 17 1 0 0.167403 -2.278941 2.632645 + 18 1 0 1.622689 -1.382375 3.089635 + 19 6 0 1.655745 -2.034651 1.035695 + 20 1 0 2.440473 -2.758266 1.238694 + 21 6 0 -1.655554 0.001267 -0.807532 + 22 6 0 -2.647090 0.758421 -0.187559 + 23 6 0 -3.770604 0.113787 0.307386 + 24 6 0 -3.902520 -1.264233 0.185460 + 25 6 0 -2.905459 -2.009828 -0.438136 + 26 6 0 -1.776199 -1.383046 -0.933104 + 27 1 0 -2.529438 1.830045 -0.106944 + 28 1 0 -4.548375 0.690105 0.790255 + 29 1 0 -4.782377 -1.758764 0.574310 + 30 1 0 -3.009576 -3.082177 -0.533468 + 31 1 0 -0.983633 -1.944594 -1.412464 + 32 1 0 0.960327 -2.469330 0.314012 + 33 6 0 0.558386 3.916913 0.362494 + 34 1 0 0.696789 4.538870 1.250096 + 35 1 0 1.421489 4.050116 -0.288876 + 36 1 0 -0.327571 4.286808 -0.157460 + 37 1 0 2.252865 1.806849 -0.018803 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4942911 0.3314864 0.2707106 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.9914264994 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.9887034259 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.9813506973 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45974 LenP2D= 93976. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.35D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999945 -0.007457 0.007202 -0.001539 Ang= -1.20 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20483307. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 764. + Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 1388 747. + Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 223. + Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1424 734. + Error on total polarization charges = 0.04352 + SCF Done: E(RM062X) = -879.404210532 A.U. after 13 cycles + NFock= 13 Conv=0.64D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.61 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45974 LenP2D= 93976. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.002737156 -0.000787369 -0.001021424 + 2 6 0.001479037 -0.001247032 0.001002094 + 3 8 0.000101766 0.000532986 -0.000339741 + 4 8 -0.000467023 0.000222996 0.000250557 + 5 1 0.001383765 -0.000352610 -0.001160825 + 6 1 -0.000017525 0.000367744 0.000014348 + 7 7 -0.000136299 -0.000427909 -0.000727593 + 8 6 0.000766396 0.001458100 0.002026575 + 9 6 -0.000498596 -0.000648655 -0.001853509 + 10 1 0.000753101 0.000215152 0.001125977 + 11 8 -0.000439896 -0.002982152 0.001020497 + 12 7 -0.002158061 0.001802320 -0.001156853 + 13 6 0.000414439 0.000948448 -0.000008985 + 14 1 -0.000251583 0.000118656 -0.000378294 + 15 1 0.000184953 -0.000138945 -0.000190568 + 16 6 0.000435214 -0.000452347 0.000141197 + 17 1 0.000238098 -0.000282531 0.000000135 + 18 1 -0.000186464 0.000110701 0.000095920 + 19 6 0.001333355 -0.000093099 0.000554067 + 20 1 -0.000210730 -0.000293900 -0.000065804 + 21 6 0.000827702 0.000624625 0.000590753 + 22 6 -0.000616644 0.000151922 -0.000288744 + 23 6 0.000006507 0.000114018 0.000012222 + 24 6 -0.000120181 0.000019077 -0.000030738 + 25 6 0.000182258 -0.000135992 -0.000001774 + 26 6 0.000091441 -0.000244211 0.000251491 + 27 1 -0.000304642 -0.000159193 -0.000175948 + 28 1 0.000008772 0.000022327 0.000011517 + 29 1 -0.000021548 -0.000010234 -0.000030957 + 30 1 0.000005337 -0.000001491 -0.000061179 + 31 1 -0.000227550 -0.000027165 -0.000252654 + 32 1 -0.000364282 0.000230607 0.000235892 + 33 6 0.000440622 0.001045737 0.000572574 + 34 1 -0.000231289 0.000049035 -0.000079658 + 35 1 0.000075827 0.000139445 0.000003564 + 36 1 0.000151479 0.000056561 -0.000177421 + 37 1 0.000109400 0.000054379 0.000093288 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002982152 RMS 0.000733447 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007906393 RMS 0.001242764 + Search for a saddle point. + Step number 49 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 21 23 24 25 27 + 28 29 30 34 35 + 37 38 40 41 42 + 43 44 45 46 48 + 49 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.15435 -0.00111 0.00072 0.00147 0.00415 + Eigenvalues --- 0.00830 0.01291 0.01586 0.01691 0.01811 + Eigenvalues --- 0.01889 0.01931 0.02128 0.02256 0.02292 + Eigenvalues --- 0.02385 0.02405 0.02613 0.02870 0.02876 + Eigenvalues --- 0.02919 0.03053 0.03606 0.03841 0.03999 + Eigenvalues --- 0.04074 0.04337 0.04672 0.04867 0.05103 + Eigenvalues --- 0.05490 0.05554 0.05696 0.05916 0.06167 + Eigenvalues --- 0.06513 0.06842 0.07155 0.07436 0.08901 + Eigenvalues --- 0.09296 0.09567 0.10463 0.10632 0.10908 + Eigenvalues --- 0.11305 0.11930 0.12061 0.12332 0.12904 + Eigenvalues --- 0.13692 0.14452 0.14747 0.15511 0.15822 + Eigenvalues --- 0.17560 0.18118 0.18904 0.18949 0.19366 + Eigenvalues --- 0.20049 0.21139 0.21697 0.22017 0.22718 + Eigenvalues --- 0.24341 0.24392 0.27124 0.27551 0.27713 + Eigenvalues --- 0.29023 0.30206 0.30420 0.31856 0.32713 + Eigenvalues --- 0.32846 0.32879 0.33164 0.33206 0.33491 + Eigenvalues --- 0.33673 0.33829 0.34133 0.34283 0.34420 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35714 0.35726 + Eigenvalues --- 0.35758 0.36626 0.38130 0.41078 0.42661 + Eigenvalues --- 0.45086 0.45731 0.47169 0.50677 0.52137 + Eigenvalues --- 0.54371 0.63028 0.79065 1.29112 2.83008 + Eigenvectors required to have negative eigenvalues: + R7 R15 R11 R8 R9 + 1 -0.39573 -0.39260 -0.26291 0.24708 0.22882 + D26 D24 D39 A2 D13 + 1 0.22685 0.17965 0.17744 0.16811 -0.15089 + RFO step: Lambda0=2.981715518D-04 Lambda=-1.14285737D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.11464430 RMS(Int)= 0.00986396 + Iteration 2 RMS(Cart)= 0.08508799 RMS(Int)= 0.00072081 + Iteration 3 RMS(Cart)= 0.00337506 RMS(Int)= 0.00022250 + Iteration 4 RMS(Cart)= 0.00000306 RMS(Int)= 0.00022250 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022250 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91354 0.00057 0.00000 -0.00576 -0.00576 2.90778 + R2 2.06145 0.00010 0.00000 0.00046 0.00046 2.06191 + R3 2.77966 0.00010 0.00000 0.00590 0.00589 2.78556 + R4 2.89330 0.00003 0.00000 -0.00200 -0.00186 2.89144 + R5 2.31481 -0.00003 0.00000 0.00380 0.00380 2.31861 + R6 2.40767 0.00184 0.00000 -0.00461 -0.00461 2.40306 + R7 2.52333 0.00036 0.00000 0.10975 0.10975 2.63308 + R8 2.18786 0.00175 0.00000 -0.06316 -0.06315 2.12471 + R9 2.51580 0.00190 0.00000 0.00092 0.00092 2.51672 + R10 2.78563 -0.00068 0.00000 0.00231 0.00216 2.78779 + R11 2.59120 0.00002 0.00000 0.00289 0.00289 2.59409 + R12 2.05090 0.00004 0.00000 0.00109 0.00109 2.05199 + R13 2.04786 0.00004 0.00000 0.00023 0.00023 2.04809 + R14 2.80807 0.00115 0.00000 0.00428 0.00428 2.81235 + R15 2.34617 -0.00300 0.00000 -0.00018 -0.00018 2.34599 + R16 2.64363 -0.00000 0.00000 -0.00314 -0.00314 2.64048 + R17 2.06094 0.00032 0.00000 0.00339 0.00339 2.06433 + R18 2.05883 -0.00024 0.00000 -0.00291 -0.00291 2.05592 + R19 2.88110 0.00090 0.00000 0.00202 0.00192 2.88302 + R20 2.05544 0.00004 0.00000 -0.00013 -0.00013 2.05531 + R21 2.06090 -0.00004 0.00000 0.00039 0.00039 2.06130 + R22 2.88352 -0.00003 0.00000 -0.00109 -0.00098 2.88255 + R23 2.05331 0.00001 0.00000 -0.00032 -0.00032 2.05299 + R24 2.06437 0.00001 0.00000 0.00095 0.00095 2.06532 + R25 2.63262 0.00045 0.00000 0.00098 0.00098 2.63360 + R26 2.63659 0.00032 0.00000 0.00235 0.00235 2.63893 + R27 2.62039 0.00000 0.00000 -0.00030 -0.00030 2.62010 + R28 2.04293 -0.00019 0.00000 -0.00055 -0.00055 2.04238 + R29 2.62611 0.00010 0.00000 0.00044 0.00044 2.62656 + R30 2.04426 0.00001 0.00000 0.00005 0.00005 2.04431 + R31 2.63135 0.00010 0.00000 0.00012 0.00011 2.63146 + R32 2.04397 0.00001 0.00000 0.00010 0.00010 2.04407 + R33 2.61376 -0.00010 0.00000 -0.00020 -0.00020 2.61355 + R34 2.04393 0.00000 0.00000 -0.00004 -0.00004 2.04389 + R35 2.04692 -0.00002 0.00000 0.00048 0.00048 2.04740 + R36 2.06476 -0.00007 0.00000 -0.00039 -0.00039 2.06437 + R37 2.05882 0.00006 0.00000 0.00011 0.00011 2.05893 + R38 2.06326 -0.00004 0.00000 -0.00096 -0.00096 2.06230 + A1 1.87813 -0.00060 0.00000 -0.00828 -0.00839 1.86974 + A2 2.02630 0.00220 0.00000 0.00105 0.00108 2.02738 + A3 1.92497 -0.00078 0.00000 0.01899 0.01911 1.94408 + A4 1.91057 -0.00190 0.00000 -0.01362 -0.01358 1.89699 + A5 1.93084 0.00044 0.00000 -0.00695 -0.00674 1.92410 + A6 1.79226 0.00067 0.00000 0.00897 0.00830 1.80056 + A7 2.01152 -0.00201 0.00000 0.00217 0.00215 2.01367 + A8 2.07403 0.00514 0.00000 -0.00695 -0.00697 2.06706 + A9 2.19569 -0.00311 0.00000 0.00542 0.00541 2.20109 + A10 2.16358 0.00791 0.00000 0.03576 0.03576 2.19934 + A11 2.12137 -0.00088 0.00000 -0.01106 -0.01101 2.11036 + A12 1.95241 0.00011 0.00000 -0.00641 -0.00796 1.94444 + A13 2.16038 0.00050 0.00000 0.00031 0.00021 2.16060 + A14 2.15709 0.00180 0.00000 0.00082 0.00079 2.15788 + A15 2.02024 -0.00088 0.00000 -0.00165 -0.00169 2.01855 + A16 2.08995 -0.00081 0.00000 -0.00181 -0.00185 2.08810 + A17 2.07555 -0.00028 0.00000 -0.00696 -0.00704 2.06850 + A18 2.13928 0.00017 0.00000 0.00313 0.00303 2.14231 + A19 2.05963 0.00002 0.00000 0.00070 0.00060 2.06023 + A20 2.02498 0.00092 0.00000 0.03071 0.03067 2.05565 + A21 2.15073 -0.00043 0.00000 -0.03544 -0.03541 2.11531 + A22 2.08838 -0.00066 0.00000 0.00628 0.00642 2.09480 + A23 1.93542 -0.00029 0.00000 -0.00387 -0.00350 1.93193 + A24 1.91043 0.00022 0.00000 0.00434 0.00473 1.91516 + A25 1.80892 -0.00026 0.00000 -0.00757 -0.00889 1.80003 + A26 1.88992 0.00001 0.00000 0.00822 0.00804 1.89796 + A27 1.93758 0.00075 0.00000 -0.00390 -0.00368 1.93390 + A28 1.98111 -0.00045 0.00000 0.00204 0.00245 1.98356 + A29 1.94807 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6.071791 5.804200 5.071289 + 25 C 6.531743 4.932727 5.718793 5.758278 5.216508 + 26 C 5.460496 3.891652 4.614394 4.795288 4.466655 + 27 H 6.345312 4.284307 4.092787 3.246746 2.663299 + 28 H 7.939179 5.886436 6.089952 5.356742 4.476210 + 29 H 8.201492 6.415805 7.067996 6.768736 5.964573 + 30 H 6.981072 5.602920 6.522770 6.697665 6.182375 + 31 H 5.065056 3.855451 4.690227 5.150038 5.008725 + 32 H 3.039607 2.793183 4.081569 5.061189 5.043876 + 33 C 5.079429 3.750901 2.511836 1.488229 2.214953 + 34 H 5.497939 4.321744 3.122409 2.143908 2.644308 + 35 H 4.950567 3.971305 2.653206 2.138128 3.094879 + 36 H 5.970007 4.438697 3.313139 2.126063 2.516257 + 37 H 2.554715 2.050597 1.085864 2.130219 3.079981 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.241442 0.000000 + 13 C 3.785403 3.392529 0.000000 + 14 H 3.579245 2.977263 1.092395 0.000000 + 15 H 4.086807 3.979350 1.087949 1.772231 0.000000 + 16 C 5.101884 4.536026 1.525630 2.169040 2.200640 + 17 H 5.780352 5.102046 2.180456 2.411262 2.731420 + 18 H 5.710364 5.320027 2.157001 3.044073 2.414969 + 19 C 4.981736 4.253956 2.380275 2.829515 3.332956 + 20 H 5.972876 5.253732 3.363992 3.874151 4.217170 + 21 C 2.286801 1.397284 3.410066 2.596988 3.967555 + 22 C 2.748345 2.434612 3.866711 3.015630 4.081220 + 23 C 4.130878 3.685502 4.512429 3.516983 4.681199 + 24 C 4.923158 4.160317 4.748981 3.661090 5.130587 + 25 C 4.680342 3.654303 4.394511 3.338018 5.048161 + 26 C 3.526397 2.386520 3.718664 2.793109 4.492254 + 27 H 2.467116 2.672440 4.181734 3.539035 4.183490 + 28 H 4.804666 4.566929 5.206220 4.282493 5.176607 + 29 H 5.986009 5.241860 5.566935 4.491351 5.884245 + 30 H 5.627925 4.520905 5.022740 4.019037 5.755905 + 31 H 3.826978 2.587515 3.915878 3.181372 4.849898 + 32 H 4.873874 3.928607 2.729532 2.747914 3.793263 + 33 C 2.848938 3.931734 4.451738 4.777618 4.100404 + 34 H 3.894380 4.918472 4.853905 5.300103 4.286916 + 35 H 3.022479 4.117743 4.960500 5.353993 4.769189 + 36 H 2.789014 3.966004 5.018464 5.128721 4.681701 + 37 H 2.916155 3.335549 3.407974 4.027482 3.617065 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087623 0.000000 + 18 H 1.090792 1.769991 0.000000 + 19 C 1.525379 2.197413 2.158852 0.000000 + 20 H 2.206578 2.701354 2.472814 1.086393 0.000000 + 21 C 4.540498 4.820071 5.458131 4.508940 5.552731 + 22 C 5.168372 5.345370 6.002011 5.486206 6.562497 + 23 C 5.637276 5.546280 6.514736 6.107469 7.146895 + 24 C 5.560522 5.273611 6.541316 5.910372 6.862416 + 25 C 4.993680 4.755240 6.055420 5.026700 5.914062 + 26 C 4.442430 4.502063 5.487305 4.231838 5.173733 + 27 H 5.624287 5.928788 6.326729 6.010612 7.095747 + 28 H 6.376114 6.246859 7.171923 7.002303 8.044757 + 29 H 6.254487 5.811274 7.214037 6.694491 7.591319 + 30 H 5.337295 4.953455 6.415938 5.257127 6.007710 + 31 H 4.372250 4.505844 5.416194 3.799828 4.624089 + 32 H 2.157536 2.460009 3.054001 1.092923 1.771161 + 33 C 5.783410 6.609394 5.902134 6.099784 6.976602 + 34 H 6.112962 6.923109 6.062246 6.609386 7.432800 + 35 H 6.169381 7.087317 6.260711 6.248962 7.044567 + 36 H 6.453503 7.188525 6.692237 6.780902 7.724892 + 37 H 4.241498 5.268557 4.342599 4.015750 4.702623 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393643 0.000000 + 23 C 2.393934 1.386496 0.000000 + 24 C 2.764496 2.410153 1.389913 0.000000 + 25 C 2.397558 2.792097 2.411249 1.392510 0.000000 + 26 C 1.396464 2.429968 2.785276 2.405723 1.383033 + 27 H 2.146150 1.080784 2.156331 3.397046 3.872652 + 28 H 3.375846 2.138391 1.081801 2.145717 3.391042 + 29 H 3.846173 3.387995 2.145272 1.081678 2.147667 + 30 H 3.379501 3.873668 3.391548 2.149646 1.081579 + 31 H 2.146808 3.403201 3.868464 3.396921 2.155891 + 32 H 3.993930 5.079524 5.599434 5.222005 4.186803 + 33 C 4.732820 4.636674 5.855746 6.919384 6.981344 + 34 H 5.613539 5.392764 6.499082 7.595784 7.751392 + 35 H 5.161364 5.292106 6.596151 7.585455 7.490957 + 36 H 4.624060 4.307745 5.499192 6.679748 6.884351 + 37 H 4.470852 5.120153 6.365129 6.971177 6.508741 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.403805 0.000000 + 28 H 3.867067 2.482649 0.000000 + 29 H 3.384204 4.290345 2.469930 0.000000 + 30 H 2.136562 4.954205 4.284431 2.475249 0.000000 + 31 H 1.083436 4.285257 4.950263 4.291537 2.483415 + 32 H 3.437656 5.757411 6.567467 5.989031 4.307828 + 33 C 6.003495 3.885764 6.152775 7.873997 7.969431 + 34 H 6.858163 4.611270 6.680472 8.490740 8.736026 + 35 H 6.379874 4.606471 6.989550 8.589712 8.439712 + 36 H 5.986376 3.396538 5.684496 7.606694 7.923066 + 37 H 5.296638 4.904700 7.042256 7.997014 7.270263 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.888491 0.000000 + 33 C 6.371790 6.466106 0.000000 + 34 H 7.262027 7.095510 1.092418 0.000000 + 35 H 6.592351 6.637907 1.089541 1.770163 0.000000 + 36 H 6.473666 7.007305 1.091324 1.757996 1.768839 + 37 H 5.207292 4.522762 2.738486 3.354580 2.430133 + 36 37 + 36 H 0.000000 + 37 H 3.616457 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.291980 -0.700037 0.382728 + 2 6 0 2.464361 -0.960351 -1.123996 + 3 8 0 3.573714 -1.358172 -1.465310 + 4 8 0 1.456452 -0.807281 -1.884103 + 5 1 0 0.303980 -0.085156 -1.581090 + 6 1 0 3.255631 -0.356132 0.761731 + 7 7 0 1.258894 0.281956 0.758564 + 8 6 0 1.404902 1.573587 0.468669 + 9 6 0 0.428474 2.515242 0.679083 + 10 1 0 -0.430062 2.244440 1.282578 + 11 8 0 -0.421662 1.777618 -1.249474 + 12 7 0 -0.581039 0.547358 -1.296793 + 13 6 0 0.410401 -0.222054 1.855081 + 14 1 0 -0.563389 -0.539268 1.475035 + 15 1 0 0.258919 0.563031 2.592867 + 16 6 0 1.200342 -1.415117 2.384363 + 17 1 0 0.561165 -2.135300 2.890043 + 18 1 0 1.964652 -1.074429 3.084069 + 19 6 0 1.854048 -1.966504 1.121263 + 20 1 0 2.692709 -2.631753 1.306576 + 21 6 0 -1.745202 -0.027194 -0.780058 + 22 6 0 -2.733185 0.748573 -0.176473 + 23 6 0 -3.838215 0.116621 0.372995 + 24 6 0 -3.959372 -1.266861 0.316809 + 25 6 0 -2.968728 -2.031067 -0.294499 + 26 6 0 -1.855500 -1.418001 -0.840075 + 27 1 0 -2.632285 1.824425 -0.155116 + 28 1 0 -4.611471 0.707990 0.844856 + 29 1 0 -4.826431 -1.750583 0.746050 + 30 1 0 -3.064881 -3.107332 -0.341622 + 31 1 0 -1.066834 -1.994115 -1.309043 + 32 1 0 1.111584 -2.497107 0.519857 + 33 6 0 0.592686 3.944307 0.297460 + 34 1 0 0.834678 4.563660 1.164189 + 35 1 0 1.382251 4.064931 -0.443577 + 36 1 0 -0.337539 4.328359 -0.124644 + 37 1 0 2.272371 1.824953 -0.134169 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4871663 0.3191088 0.2647862 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1520.7116418441 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1520.7089241555 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1520.7014468974 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45786 LenP2D= 93331. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.61D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999620 0.017178 -0.021343 -0.003203 Ang= 3.16 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20845488. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 333. + Iteration 1 A*A^-1 deviation from orthogonality is 4.32D-15 for 1710 451. + Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 333. + Iteration 1 A^-1*A deviation from orthogonality is 6.00D-14 for 1744 1710. + Error on total polarization charges = 0.04295 + SCF Done: E(RM062X) = -879.402934940 A.U. after 14 cycles + NFock= 14 Conv=0.58D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.69 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45786 LenP2D= 93331. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000402233 0.001782209 0.002400735 + 2 6 0.000663032 0.000739955 -0.001211623 + 3 8 -0.000463268 -0.000945479 0.000038141 + 4 8 -0.001075315 0.000977718 -0.000979858 + 5 1 0.003424579 -0.002543776 -0.000319911 + 6 1 0.000138566 0.000121388 0.000037571 + 7 7 0.001076657 -0.006349379 0.001685454 + 8 6 -0.007780161 0.004975860 -0.004605953 + 9 6 0.002811877 -0.001894423 -0.000477404 + 10 1 -0.000558880 0.000131256 -0.000252489 + 11 8 0.001603175 -0.008895056 0.001120752 + 12 7 -0.000398664 0.012691057 0.003210236 + 13 6 0.000885146 0.000124358 -0.001563090 + 14 1 -0.000697947 0.000248983 -0.000469891 + 15 1 -0.000056256 0.000323429 -0.000031344 + 16 6 -0.000474974 -0.000148212 -0.000181317 + 17 1 -0.000195933 -0.000142291 -0.000099999 + 18 1 -0.000037151 0.000060144 0.000056180 + 19 6 -0.000979974 0.000272457 -0.000540074 + 20 1 0.000095128 0.000048608 0.000105291 + 21 6 -0.000036740 -0.001864958 0.002808407 + 22 6 -0.000477188 0.000471475 0.000066703 + 23 6 0.000246730 0.000666266 -0.000352067 + 24 6 0.000518323 -0.000185988 -0.000491363 + 25 6 -0.000213132 -0.000203744 -0.000012523 + 26 6 0.000823626 -0.000057302 -0.000096666 + 27 1 0.000307672 0.000033387 0.000211756 + 28 1 0.000072617 -0.000011948 -0.000098178 + 29 1 0.000054261 -0.000007352 -0.000008911 + 30 1 0.000056984 0.000087654 0.000063004 + 31 1 -0.000174749 0.000102336 -0.000036960 + 32 1 0.000257304 -0.000275570 -0.000019823 + 33 6 -0.000283303 -0.000777256 -0.000179433 + 34 1 -0.000177633 0.000396076 0.000166521 + 35 1 0.000366410 0.000128406 0.000186286 + 36 1 0.000075215 0.000167589 -0.000330236 + 37 1 0.000201732 -0.000247878 0.000202074 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012691057 RMS 0.002063953 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.041418943 RMS 0.004531411 + Search for a saddle point. + Step number 50 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 49 50 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.15687 0.00005 0.00136 0.00383 0.00418 + Eigenvalues --- 0.00838 0.01280 0.01577 0.01695 0.01810 + Eigenvalues --- 0.01894 0.01935 0.02128 0.02256 0.02294 + Eigenvalues --- 0.02388 0.02411 0.02623 0.02870 0.02891 + Eigenvalues --- 0.02924 0.03108 0.03617 0.03880 0.04003 + Eigenvalues --- 0.04114 0.04338 0.04675 0.04881 0.05106 + Eigenvalues --- 0.05494 0.05556 0.05699 0.05918 0.06167 + Eigenvalues --- 0.06546 0.06835 0.07157 0.07438 0.08912 + Eigenvalues --- 0.09300 0.09571 0.10463 0.10652 0.10910 + Eigenvalues --- 0.11306 0.11930 0.12061 0.12333 0.12904 + Eigenvalues --- 0.13694 0.14457 0.14750 0.15483 0.15840 + Eigenvalues --- 0.17543 0.18120 0.18808 0.18911 0.19359 + Eigenvalues --- 0.20067 0.21145 0.21709 0.22017 0.22737 + Eigenvalues --- 0.24376 0.24485 0.27197 0.27567 0.27704 + Eigenvalues --- 0.29041 0.30210 0.30445 0.31858 0.32713 + Eigenvalues --- 0.32848 0.32889 0.33164 0.33207 0.33491 + Eigenvalues --- 0.33666 0.33830 0.34134 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35526 0.35570 0.35714 0.35726 + Eigenvalues --- 0.35758 0.36625 0.38132 0.41078 0.42662 + Eigenvalues --- 0.45087 0.45733 0.47172 0.50677 0.52135 + Eigenvalues --- 0.54372 0.63026 0.79065 1.29357 2.83967 + Eigenvectors required to have negative eigenvalues: + R7 R15 R11 R8 R9 + 1 0.40242 0.39010 0.26112 -0.25073 -0.22739 + D26 D24 D39 A2 D13 + 1 -0.22189 -0.20739 -0.17569 -0.16687 0.15200 + RFO step: Lambda0=6.906054954D-04 Lambda=-3.78663092D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.07005519 RMS(Int)= 0.00176459 + Iteration 2 RMS(Cart)= 0.01650624 RMS(Int)= 0.00004530 + Iteration 3 RMS(Cart)= 0.00008690 RMS(Int)= 0.00003670 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003670 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.90778 -0.00370 0.00000 0.00381 0.00381 2.91159 + R2 2.06191 0.00017 0.00000 0.00000 0.00000 2.06192 + R3 2.78556 -0.00140 0.00000 -0.00337 -0.00337 2.78219 + R4 2.89144 -0.00057 0.00000 0.00183 0.00184 2.89328 + R5 2.31861 -0.00014 0.00000 -0.00314 -0.00314 2.31547 + R6 2.40306 -0.00663 0.00000 0.00471 0.00471 2.40776 + R7 2.63308 -0.00314 0.00000 -0.08520 -0.08520 2.54788 + R8 2.12471 0.00154 0.00000 0.05014 0.05014 2.17485 + R9 2.51672 0.00370 0.00000 0.00335 0.00335 2.52007 + R10 2.78779 -0.00158 0.00000 -0.00170 -0.00171 2.78608 + R11 2.59409 -0.00303 0.00000 -0.00500 -0.00500 2.58909 + R12 2.05199 -0.00003 0.00000 -0.00053 -0.00053 2.05145 + R13 2.04809 0.00023 0.00000 0.00024 0.00024 2.04832 + R14 2.81235 -0.00004 0.00000 -0.00031 -0.00031 2.81204 + R15 2.34599 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3.040153 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.101694 0.000000 + 8 C 2.713125 1.333564 0.000000 + 9 C 4.049770 2.381809 1.370090 0.000000 + 10 H 4.555430 2.642343 2.116911 1.083926 0.000000 + 11 O 4.648509 2.931584 2.417501 2.125606 2.476567 + 12 N 4.377972 2.669833 2.752409 2.869495 2.991399 + 13 C 3.051725 1.474332 2.473931 2.968085 2.656734 + 14 H 3.896363 2.122212 3.042081 3.274117 2.755033 + 15 H 3.623935 2.106589 2.614485 2.736498 2.241924 + 16 C 2.830858 2.353141 3.566133 4.353374 4.149694 + 17 H 3.873888 3.296239 4.512838 5.141935 4.754008 + 18 H 2.760976 2.792520 3.790494 4.606289 4.483743 + 19 C 2.168193 2.350794 3.631394 4.717105 4.783514 + 20 H 2.408924 3.291425 4.486759 5.657808 5.785125 + 21 C 5.168363 3.290522 3.658452 3.549841 3.219179 + 22 C 6.091405 4.040515 4.181873 3.616277 2.974758 + 23 C 7.056302 5.044898 5.372299 4.817947 4.009312 + 24 C 7.224501 5.398643 6.011233 5.729387 4.977921 + 25 C 6.469521 4.868016 5.660857 5.687765 5.129850 + 26 C 5.390959 3.810525 4.545908 4.717668 4.373928 + 27 H 6.272804 4.195440 3.995781 3.124889 2.507199 + 28 H 7.879003 5.824367 6.023825 5.275157 4.372750 + 29 H 8.144849 6.362432 7.014460 6.700787 5.880456 + 30 H 6.925175 5.549060 6.474682 6.636353 6.107236 + 31 H 5.001733 3.783153 4.632255 5.084593 4.932525 + 32 H 3.041469 2.788234 4.075384 5.042710 5.025378 + 33 C 5.103217 3.748009 2.507139 1.488065 2.213684 + 34 H 5.540278 4.326831 3.129468 2.144159 2.630985 + 35 H 4.966232 3.964944 2.642929 2.137769 3.095761 + 36 H 5.984170 4.431569 3.302251 2.126698 2.526671 + 37 H 2.585347 2.051392 1.085582 2.129643 3.080991 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.237708 0.000000 + 13 C 3.690170 3.275224 0.000000 + 14 H 3.483646 2.861119 1.091716 0.000000 + 15 H 3.993017 3.870476 1.088461 1.769894 0.000000 + 16 C 5.010040 4.417555 1.524584 2.167539 2.200757 + 17 H 5.680063 4.974156 2.178869 2.404816 2.735227 + 18 H 5.626366 5.209681 2.156856 3.041413 2.413593 + 19 C 4.902889 4.152685 2.378591 2.835646 3.329869 + 20 H 5.899448 5.159754 3.361620 3.879467 4.212484 + 21 C 2.283918 1.399236 3.268926 2.442084 3.833434 + 22 C 2.746434 2.436343 3.735052 2.872435 3.943030 + 23 C 4.128785 3.686850 4.397611 3.396900 4.557836 + 24 C 4.919709 4.160589 4.642687 3.555285 5.020342 + 25 C 4.676804 3.654861 4.286482 3.231746 4.942574 + 26 C 3.521826 2.386234 3.594908 2.664559 4.378050 + 27 H 2.464525 2.672366 4.054774 3.407289 4.043832 + 28 H 4.804022 4.568873 5.103489 4.179298 5.061628 + 29 H 5.982772 5.242157 5.474785 4.406381 5.786162 + 30 H 5.624392 4.521485 4.931610 3.938900 5.665894 + 31 H 3.821559 2.585957 3.811426 3.083674 4.755769 + 32 H 4.798106 3.832108 2.732715 2.761520 3.796896 + 33 C 2.772113 3.864137 4.440340 4.741484 4.095381 + 34 H 3.807848 4.838410 4.844145 5.259700 4.277939 + 35 H 2.986417 4.085418 4.946580 5.325195 4.755113 + 36 H 2.720104 3.902267 5.009647 5.091875 4.690152 + 37 H 2.840917 3.265709 3.406076 4.015931 3.612502 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087753 0.000000 + 18 H 1.090825 1.771063 0.000000 + 19 C 1.524842 2.197222 2.157423 0.000000 + 20 H 2.205623 2.702598 2.469092 1.086495 0.000000 + 21 C 4.392145 4.653042 5.316020 4.394288 5.443169 + 22 C 5.029695 5.186246 5.863078 5.386078 6.463219 + 23 C 5.502020 5.383228 6.374083 6.014758 7.050673 + 24 C 5.421862 5.099554 6.396428 5.816046 6.762037 + 25 C 4.848319 4.572101 5.908792 4.922674 5.805216 + 26 C 4.290939 4.322550 5.342061 4.113615 5.057729 + 27 H 5.495430 5.784833 6.196144 5.915195 7.001204 + 28 H 6.251969 6.096985 7.038719 6.918365 7.955623 + 29 H 6.125448 5.646155 7.073718 6.609087 7.496718 + 30 H 5.201774 4.777454 6.275296 5.160712 5.902180 + 31 H 4.234951 4.343957 5.285965 3.682742 4.509255 + 32 H 2.158532 2.459454 3.053512 1.092908 1.769844 + 33 C 5.786520 6.602997 5.928729 6.095889 6.981440 + 34 H 6.126514 6.926003 6.103202 6.619807 7.455913 + 35 H 6.168254 7.078951 6.277711 6.243901 7.046895 + 36 H 6.452957 7.177720 6.717570 6.766037 7.717197 + 37 H 4.256384 5.277988 4.374657 4.025291 4.720042 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393394 0.000000 + 23 C 2.392818 1.386123 0.000000 + 24 C 2.762418 2.409690 1.390248 0.000000 + 25 C 2.396597 2.792645 2.412020 1.392194 0.000000 + 26 C 1.395484 2.430080 2.785424 2.404990 1.383248 + 27 H 2.145385 1.080918 2.157236 3.397597 3.873318 + 28 H 3.375142 2.138467 1.081740 2.145888 3.391432 + 29 H 3.844078 3.387429 2.145313 1.081661 2.146954 + 30 H 3.378825 3.874159 3.392122 2.149350 1.081527 + 31 H 2.145917 3.402934 3.868382 3.396166 2.155947 + 32 H 3.889222 4.995057 5.525499 5.146663 4.096026 + 33 C 4.658961 4.552352 5.781091 6.854464 6.922829 + 34 H 5.515182 5.270373 6.382133 7.495599 7.666892 + 35 H 5.125543 5.249190 6.557875 7.553344 7.464000 + 36 H 4.560065 4.243183 5.444722 6.628298 6.831804 + 37 H 4.407491 5.055810 6.311992 6.926682 6.468186 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.403221 0.000000 + 28 H 3.867150 2.484779 0.000000 + 29 H 3.383425 4.291107 2.469720 0.000000 + 30 H 2.137250 4.954816 4.284467 2.474307 0.000000 + 31 H 1.083189 4.283875 4.950121 4.290796 2.484395 + 32 H 3.323989 5.677358 6.503374 5.925068 4.225198 + 33 C 5.943068 3.784354 6.078073 7.812391 7.917405 + 34 H 6.777432 4.465445 6.555867 8.391922 8.661307 + 35 H 6.351908 4.552716 6.950236 8.559128 8.417133 + 36 H 5.929079 3.321831 5.635692 7.559396 7.873289 + 37 H 5.248781 4.829500 6.990444 7.957331 7.237901 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.763933 0.000000 + 33 C 6.321136 6.447573 0.000000 + 34 H 7.199256 7.089162 1.092545 0.000000 + 35 H 6.570857 6.622276 1.089681 1.769619 0.000000 + 36 H 6.418727 6.974633 1.091579 1.758577 1.769148 + 37 H 5.168058 4.520377 2.735273 3.370457 2.418111 + 36 37 + 36 H 0.000000 + 37 H 3.600248 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.268278 -0.684997 0.429894 + 2 6 0 2.517718 -0.912824 -1.073362 + 3 8 0 3.619067 -1.365659 -1.362009 + 4 8 0 1.574932 -0.664195 -1.893576 + 5 1 0 0.417676 -0.062373 -1.552352 + 6 1 0 3.211438 -0.354160 0.867543 + 7 7 0 1.210653 0.281594 0.768586 + 8 6 0 1.345552 1.581420 0.502789 + 9 6 0 0.342230 2.497633 0.678985 + 10 1 0 -0.538632 2.205330 1.238927 + 11 8 0 -0.362935 1.785172 -1.195406 + 12 7 0 -0.506157 0.557341 -1.257380 + 13 6 0 0.311162 -0.246006 1.810798 + 14 1 0 -0.646472 -0.543999 1.379543 + 15 1 0 0.129306 0.521951 2.560410 + 16 6 0 1.064672 -1.458554 2.345876 + 17 1 0 0.393881 -2.190764 2.789852 + 18 1 0 1.789696 -1.145170 3.098225 + 19 6 0 1.787904 -1.972165 1.105601 + 20 1 0 2.614812 -2.644122 1.318129 + 21 6 0 -1.678837 -0.033344 -0.773879 + 22 6 0 -2.689276 0.727455 -0.189290 + 23 6 0 -3.809299 0.080840 0.309482 + 24 6 0 -3.921452 -1.302115 0.222039 + 25 6 0 -2.907814 -2.050769 -0.369788 + 26 6 0 -1.780147 -1.422076 -0.866261 + 27 1 0 -2.591450 1.802947 -0.143127 + 28 1 0 -4.601459 0.659234 0.765668 + 29 1 0 -4.800397 -1.797646 0.611777 + 30 1 0 -2.998263 -3.126109 -0.441643 + 31 1 0 -0.977111 -1.984419 -1.326915 + 32 1 0 1.082354 -2.485075 0.447140 + 33 6 0 0.499556 3.934988 0.327422 + 34 1 0 0.656234 4.549238 1.217255 + 35 1 0 1.343170 4.084365 -0.345934 + 36 1 0 -0.403137 4.302025 -0.164487 + 37 1 0 2.236898 1.856738 -0.052360 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4942835 0.3269318 0.2684606 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1531.4797561057 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1531.4770482633 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1531.4696739115 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45906 LenP2D= 93775. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.35D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999873 -0.007172 0.013416 -0.004697 Ang= -1.82 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20608923. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1017. + Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1020 1011. + Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2615. + Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1752 1735. + Error on total polarization charges = 0.04350 + SCF Done: E(RM062X) = -879.404115287 A.U. after 13 cycles + NFock= 13 Conv=0.72D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.63 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45906 LenP2D= 93775. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000588960 -0.000608953 -0.000565391 + 2 6 0.001384636 0.002214087 -0.000807897 + 3 8 -0.000321205 -0.001085478 0.000237239 + 4 8 -0.000248198 -0.000562315 0.000358045 + 5 1 0.001164508 -0.000167262 -0.000211450 + 6 1 -0.000325092 0.000433961 0.000127144 + 7 7 0.000086973 0.000483557 0.001476675 + 8 6 0.001663380 -0.001581604 0.000126863 + 9 6 -0.000708977 0.000968461 -0.000060017 + 10 1 0.000334358 0.000250679 0.000336100 + 11 8 -0.000859435 0.003473255 -0.000576101 + 12 7 -0.001579546 -0.003570569 -0.000975568 + 13 6 -0.000369230 0.000109480 0.000497350 + 14 1 0.000376405 0.000162251 0.000608266 + 15 1 0.000273828 -0.000018947 -0.000023022 + 16 6 0.000075304 0.000113360 -0.000055631 + 17 1 -0.000030446 -0.000045404 -0.000138707 + 18 1 -0.000077287 -0.000103509 0.000145432 + 19 6 -0.000011095 -0.000193600 -0.000271015 + 20 1 0.000040661 0.000117271 0.000024381 + 21 6 -0.000191251 0.000383624 -0.000221258 + 22 6 0.000220300 -0.000151957 -0.000205304 + 23 6 -0.000107567 -0.000329531 0.000090306 + 24 6 -0.000145056 0.000112976 0.000163896 + 25 6 0.000051471 0.000075891 -0.000030196 + 26 6 -0.000231718 0.000087254 -0.000076145 + 27 1 -0.000007171 0.000008009 -0.000018085 + 28 1 -0.000033752 -0.000005883 -0.000002468 + 29 1 -0.000006115 0.000007568 -0.000019341 + 30 1 0.000003722 -0.000026547 0.000037756 + 31 1 -0.000015090 -0.000025397 0.000023562 + 32 1 0.000124500 -0.000136623 -0.000020342 + 33 6 0.000258251 -0.000119771 0.000014295 + 34 1 -0.000278764 -0.000096399 0.000056401 + 35 1 0.000097964 -0.000004845 0.000160141 + 36 1 0.000029109 -0.000143099 -0.000150972 + 37 1 -0.000049414 -0.000023992 -0.000054943 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003570569 RMS 0.000690914 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.014328453 RMS 0.001612840 + Search for a saddle point. + Step number 51 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.15688 0.00005 0.00136 0.00383 0.00418 + Eigenvalues --- 0.00838 0.01280 0.01577 0.01695 0.01810 + Eigenvalues --- 0.01894 0.01936 0.02128 0.02256 0.02294 + Eigenvalues --- 0.02388 0.02411 0.02623 0.02870 0.02891 + Eigenvalues --- 0.02923 0.03109 0.03617 0.03879 0.04003 + Eigenvalues --- 0.04114 0.04338 0.04675 0.04881 0.05105 + Eigenvalues --- 0.05494 0.05556 0.05698 0.05918 0.06167 + Eigenvalues --- 0.06546 0.06836 0.07158 0.07438 0.08913 + Eigenvalues --- 0.09300 0.09571 0.10463 0.10657 0.10910 + Eigenvalues --- 0.11306 0.11930 0.12061 0.12333 0.12904 + Eigenvalues --- 0.13693 0.14459 0.14748 0.15491 0.15840 + Eigenvalues --- 0.17548 0.18119 0.18843 0.18912 0.19364 + Eigenvalues --- 0.20061 0.21157 0.21710 0.22016 0.22731 + Eigenvalues --- 0.24351 0.24471 0.27179 0.27568 0.27710 + Eigenvalues --- 0.29042 0.30212 0.30445 0.31858 0.32713 + Eigenvalues --- 0.32848 0.32887 0.33164 0.33207 0.33491 + Eigenvalues --- 0.33666 0.33830 0.34134 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35526 0.35570 0.35714 0.35726 + Eigenvalues --- 0.35758 0.36625 0.38137 0.41078 0.42664 + Eigenvalues --- 0.45088 0.45733 0.47171 0.50677 0.52137 + Eigenvalues --- 0.54373 0.63022 0.79065 1.29333 2.83956 + Eigenvectors required to have negative eigenvalues: + R7 R15 R11 R8 R9 + 1 0.40237 0.39014 0.26114 -0.25072 -0.22741 + D26 D24 D39 A2 D13 + 1 -0.22221 -0.20546 -0.17594 -0.16707 0.15197 + RFO step: Lambda0=1.556091224D-04 Lambda=-1.18637710D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.10135970 RMS(Int)= 0.00431043 + Iteration 2 RMS(Cart)= 0.00829204 RMS(Int)= 0.00026979 + Iteration 3 RMS(Cart)= 0.00002747 RMS(Int)= 0.00026928 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026928 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91159 0.00200 0.00000 0.00389 0.00389 2.91548 + R2 2.06192 -0.00011 0.00000 0.00014 0.00014 2.06206 + R3 2.78219 -0.00028 0.00000 -0.00412 -0.00411 2.77808 + R4 2.89328 0.00026 0.00000 -0.00409 -0.00398 2.88930 + R5 2.31547 0.00004 0.00000 -0.00034 -0.00034 2.31513 + R6 2.40776 0.00245 0.00000 -0.00179 -0.00179 2.40597 + R7 2.54788 0.00081 0.00000 0.02412 0.02412 2.57200 + R8 2.17485 0.00179 0.00000 -0.00100 -0.00100 2.17385 + R9 2.52007 -0.00075 0.00000 -0.01569 -0.01569 2.50438 + R10 2.78608 0.00032 0.00000 -0.00099 -0.00113 2.78496 + R11 2.58909 0.00081 0.00000 0.01681 0.01681 2.60591 + R12 2.05145 -0.00001 0.00000 -0.00026 -0.00026 2.05119 + R13 2.04832 -0.00012 0.00000 -0.00059 -0.00059 2.04773 + R14 2.81204 -0.00037 0.00000 -0.00295 -0.00295 2.80909 + R15 2.33893 0.00337 0.00000 0.02557 0.02557 2.36450 + R16 2.64417 0.00020 0.00000 -0.00377 -0.00377 2.64040 + R17 2.06304 -0.00058 0.00000 -0.00212 -0.00212 2.06092 + R18 2.05689 -0.00007 0.00000 0.00094 0.00094 2.05783 + R19 2.88105 -0.00045 0.00000 0.00516 0.00505 2.88610 + R20 2.05556 -0.00002 0.00000 -0.00018 -0.00018 2.05538 + R21 2.06136 -0.00000 0.00000 -0.00089 -0.00089 2.06047 + R22 2.88153 0.00029 0.00000 0.00383 0.00394 2.88547 + R23 2.05318 -0.00003 0.00000 0.00005 0.00005 2.05323 + R24 2.06530 -0.00000 0.00000 -0.00128 -0.00128 2.06402 + R25 2.63313 -0.00014 0.00000 0.00027 0.00027 2.63340 + R26 2.63708 0.00001 0.00000 0.00190 0.00190 2.63898 + R27 2.61939 0.00029 0.00000 0.00237 0.00237 2.62176 + R28 2.04264 0.00001 0.00000 -0.00018 -0.00018 2.04246 + R29 2.62719 -0.00024 0.00000 -0.00225 -0.00225 2.62494 + R30 2.04419 0.00002 0.00000 0.00030 0.00030 2.04450 + R31 2.63087 0.00001 0.00000 0.00118 0.00118 2.63204 + R32 2.04404 -0.00001 0.00000 -0.00019 -0.00019 2.04385 + R33 2.61396 0.00007 0.00000 -0.00075 -0.00075 2.61321 + R34 2.04379 0.00002 0.00000 0.00040 0.00040 2.04419 + R35 2.04693 -0.00001 0.00000 -0.00031 -0.00031 2.04662 + R36 2.06461 -0.00006 0.00000 -0.00152 -0.00152 2.06309 + R37 2.05920 -0.00004 0.00000 -0.00069 -0.00069 2.05851 + R38 2.06279 -0.00001 0.00000 0.00179 0.00179 2.06457 + A1 1.87154 -0.00093 0.00000 0.00519 0.00503 1.87657 + A2 2.02398 0.00350 0.00000 0.00317 0.00357 2.02755 + A3 1.93593 -0.00140 0.00000 0.00445 0.00469 1.94062 + A4 1.90669 -0.00157 0.00000 -0.00947 -0.00942 1.89727 + A5 1.92740 0.00071 0.00000 0.00099 0.00113 1.92853 + A6 1.79777 -0.00031 0.00000 -0.00489 -0.00562 1.79215 + A7 2.01530 -0.00500 0.00000 0.00013 -0.00017 2.01513 + A8 2.07080 0.00986 0.00000 -0.00668 -0.00697 2.06383 + A9 2.19637 -0.00492 0.00000 0.00497 0.00467 2.20104 + A10 2.16432 0.01433 0.00000 0.01819 0.01819 2.18252 + A11 2.11929 -0.00210 0.00000 0.00111 0.00082 2.12011 + A12 1.94545 0.00085 0.00000 0.01096 0.00883 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4.493863 + 37 H 2.581970 2.845094 3.627607 3.055830 2.966817 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.093041 0.000000 + 8 C 2.756418 1.325259 0.000000 + 9 C 4.095068 2.382532 1.378986 0.000000 + 10 H 4.573012 2.647373 2.124164 1.083613 0.000000 + 11 O 4.740570 2.989328 2.441885 2.103454 2.481785 + 12 N 4.445905 2.749332 2.779011 2.879435 3.050452 + 13 C 3.009564 1.473735 2.474490 2.971144 2.659176 + 14 H 3.900003 2.121130 2.972533 3.149724 2.614728 + 15 H 3.514154 2.101495 2.652823 2.832763 2.361823 + 16 C 2.812274 2.358600 3.606925 4.396001 4.179032 + 17 H 3.859236 3.281901 4.522480 5.145837 4.747985 + 18 H 2.764071 2.846619 3.931618 4.760857 4.600459 + 19 C 2.167206 2.342192 3.621199 4.704716 4.775330 + 20 H 2.413657 3.285699 4.495878 5.666567 5.789577 + 21 C 5.179206 3.341742 3.679977 3.578708 3.305860 + 22 C 6.088642 4.065912 4.208627 3.658265 3.063245 + 23 C 7.016155 5.053502 5.391817 4.862474 4.097363 + 24 C 7.159888 5.408876 6.023420 5.770278 5.070119 + 25 C 6.408365 4.891933 5.667176 5.719423 5.221261 + 26 C 5.370247 3.860062 4.558324 4.745164 4.463417 + 27 H 6.295231 4.219803 4.031831 3.169428 2.579214 + 28 H 7.834690 5.821882 6.043522 5.320700 4.448982 + 29 H 8.061027 6.363066 7.023493 6.742625 5.970060 + 30 H 6.844815 5.569563 6.474627 6.664665 6.196867 + 31 H 4.995875 3.850568 4.643578 5.106573 5.017365 + 32 H 3.043716 2.771484 4.013798 4.970568 4.979289 + 33 C 5.162238 3.743263 2.509724 1.486505 2.211571 + 34 H 5.670058 4.350267 3.177580 2.140044 2.568148 + 35 H 5.005523 3.950955 2.629846 2.138351 3.098073 + 36 H 5.998855 4.403995 3.270500 2.122412 2.575396 + 37 H 2.673268 2.046864 1.085445 2.134006 3.084853 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.251238 0.000000 + 13 C 3.724324 3.354874 0.000000 + 14 H 3.433165 2.912324 1.090592 0.000000 + 15 H 4.119422 4.039957 1.088958 1.767636 0.000000 + 16 C 4.999636 4.396216 1.527259 2.175034 2.201341 + 17 H 5.595811 4.876275 2.178167 2.389079 2.765921 + 18 H 5.709059 5.260380 2.160025 3.032868 2.392381 + 19 C 4.858465 4.085433 2.397629 2.907900 3.324780 + 20 H 5.866011 5.089297 3.369010 3.944108 4.184346 + 21 C 2.289396 1.397242 3.337113 2.498610 4.026466 + 22 C 2.744817 2.435465 3.754480 2.801608 4.125583 + 23 C 4.128737 3.688032 4.401032 3.333821 4.727727 + 24 C 4.925845 4.164778 4.665547 3.585541 5.188730 + 25 C 4.685215 3.656803 4.344935 3.364777 5.116939 + 26 C 3.533677 2.388756 3.684074 2.833506 4.565769 + 27 H 2.457550 2.672021 4.055797 3.273397 4.208424 + 28 H 4.798848 4.568561 5.083206 4.064556 5.211616 + 29 H 5.988142 5.246220 5.485152 4.427795 5.939090 + 30 H 5.633953 4.522953 4.995032 4.108202 5.827113 + 31 H 3.839588 2.591040 3.928086 3.311551 4.934813 + 32 H 4.679565 3.690668 2.779599 2.882870 3.836683 + 33 C 2.725537 3.845048 4.441248 4.611451 4.183611 + 34 H 3.737335 4.810005 4.849157 5.099424 4.351075 + 35 H 3.042256 4.131115 4.932629 5.224280 4.787956 + 36 H 2.577542 3.802350 5.017474 4.961964 4.836148 + 37 H 2.850914 3.255635 3.410627 3.964127 3.636177 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087660 0.000000 + 18 H 1.090354 1.767698 0.000000 + 19 C 1.526927 2.194408 2.157945 0.000000 + 20 H 2.201799 2.707098 2.447755 1.086524 0.000000 + 21 C 4.313361 4.484523 5.295904 4.274536 5.309099 + 22 C 4.926504 4.985408 5.828342 5.255889 6.322232 + 23 C 5.357769 5.131356 6.277176 5.855961 6.867933 + 24 C 5.256034 4.820475 6.249886 5.638375 6.542706 + 25 C 4.697340 4.315346 5.766212 4.746579 5.579474 + 26 C 4.188243 4.127894 5.265516 3.968492 4.876909 + 27 H 5.416328 5.613579 6.203073 5.808758 6.894267 + 28 H 6.104116 5.843734 6.940219 6.761037 7.776336 + 29 H 5.942950 5.350454 6.894433 6.422015 7.258759 + 30 H 5.043264 4.519608 6.099376 4.977997 5.651145 + 31 H 4.165371 4.198061 5.226690 3.560821 4.340892 + 32 H 2.165413 2.451229 3.053295 1.092231 1.770016 + 33 C 5.840571 6.619278 6.113451 6.082484 6.995755 + 34 H 6.234244 6.995132 6.361477 6.672375 7.553160 + 35 H 6.199089 7.078314 6.422445 6.218897 7.044064 + 36 H 6.479737 7.162516 6.880983 6.696169 7.667934 + 37 H 4.309641 5.300376 4.540484 4.019809 4.741247 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393537 0.000000 + 23 C 2.396146 1.387376 0.000000 + 24 C 2.768748 2.410859 1.389058 0.000000 + 25 C 2.399169 2.789979 2.409008 1.392817 0.000000 + 26 C 1.396490 2.427040 2.783270 2.406563 1.382852 + 27 H 2.145070 1.080822 2.156864 3.397304 3.870615 + 28 H 3.377361 2.138842 1.081901 2.144847 3.389385 + 29 H 3.850306 3.389227 2.145497 1.081558 2.148292 + 30 H 3.380625 3.871711 3.389634 2.149670 1.081737 + 31 H 2.146542 3.400795 3.866124 3.396293 2.153864 + 32 H 3.704178 4.806126 5.324557 4.941938 3.890592 + 33 C 4.674419 4.603233 5.844437 6.905944 6.950223 + 34 H 5.499643 5.256771 6.377516 7.496548 7.665730 + 35 H 5.193654 5.354639 6.665252 7.641524 7.525415 + 36 H 4.534091 4.295819 5.532858 6.690298 6.841301 + 37 H 4.395743 5.063097 6.313343 6.913074 6.439361 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.401128 0.000000 + 28 H 3.865162 2.482474 0.000000 + 29 H 3.384966 4.291193 2.470469 0.000000 + 30 H 2.136277 4.952331 4.283274 2.475671 0.000000 + 31 H 1.083023 4.283421 4.948019 4.290440 2.480320 + 32 H 3.124712 5.505753 6.306851 5.724752 4.033349 + 33 C 5.954288 3.848780 6.155478 7.870725 7.939116 + 34 H 6.772265 4.442641 6.549768 8.396251 8.662940 + 35 H 6.402300 4.682348 7.071227 8.650326 8.466843 + 36 H 5.897574 3.404673 5.763808 7.640326 7.873827 + 37 H 5.221332 4.856078 6.999165 7.942075 7.199045 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.589273 0.000000 + 33 C 6.316286 6.359516 0.000000 + 34 H 7.197312 7.057440 1.091740 0.000000 + 35 H 6.600000 6.536317 1.089317 1.772046 0.000000 + 36 H 6.351642 6.817048 1.092525 1.758895 1.769204 + 37 H 5.132172 4.447278 2.733170 3.451625 2.394987 + 36 37 + 36 H 0.000000 + 37 H 3.531406 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.204079 -0.819340 0.458737 + 2 6 0 2.514339 -0.940668 -1.047672 + 3 8 0 3.603100 -1.430056 -1.323366 + 4 8 0 1.605067 -0.617352 -1.878145 + 5 1 0 0.436837 0.002302 -1.556112 + 6 1 0 3.146158 -0.623677 0.973429 + 7 7 0 1.234492 0.218003 0.839528 + 8 6 0 1.435061 1.494346 0.544512 + 9 6 0 0.481145 2.475005 0.717580 + 10 1 0 -0.394952 2.249797 1.314198 + 11 8 0 -0.300931 1.855838 -1.134314 + 12 7 0 -0.485680 0.625358 -1.266155 + 13 6 0 0.298397 -0.255478 1.874630 + 14 1 0 -0.711507 -0.340903 1.471905 + 15 1 0 0.281124 0.458312 2.696844 + 16 6 0 0.856605 -1.622252 2.265592 + 17 1 0 0.071197 -2.297819 2.596872 + 18 1 0 1.582621 -1.513739 3.071816 + 19 6 0 1.556695 -2.096754 0.994282 + 20 1 0 2.295837 -2.874355 1.166152 + 21 6 0 -1.672414 0.053340 -0.800601 + 22 6 0 -2.655821 0.819581 -0.177922 + 23 6 0 -3.791139 0.189098 0.310297 + 24 6 0 -3.947266 -1.184819 0.178162 + 25 6 0 -2.961338 -1.940006 -0.452376 + 26 6 0 -1.821581 -1.328046 -0.940986 + 27 1 0 -2.526491 1.889234 -0.092528 + 28 1 0 -4.560412 0.775986 0.794332 + 29 1 0 -4.836275 -1.667861 0.560396 + 30 1 0 -3.083352 -3.009381 -0.560557 + 31 1 0 -1.043050 -1.899648 -1.430984 + 32 1 0 0.825511 -2.463422 0.270478 + 33 6 0 0.728077 3.894811 0.353062 + 34 1 0 0.790360 4.526872 1.241046 + 35 1 0 1.650079 4.002325 -0.216995 + 36 1 0 -0.098306 4.270267 -0.254996 + 37 1 0 2.326017 1.711836 -0.036080 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4941227 0.3294255 0.2690757 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1531.2131714989 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1531.2104441253 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1531.2030942229 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45945 LenP2D= 93887. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.42D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999640 -0.014192 0.006438 0.021834 Ang= -3.07 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20295603. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.12D-14 for 747. + Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 1934 669. + Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2596. + Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 1016 984. + Error on total polarization charges = 0.04314 + SCF Done: E(RM062X) = -879.404137492 A.U. after 13 cycles + NFock= 13 Conv=0.86D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.61 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45945 LenP2D= 93887. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000922771 0.000561338 0.000724174 + 2 6 -0.001807608 -0.003143595 0.001235613 + 3 8 0.000232324 0.000950299 -0.000189835 + 4 8 0.000460541 0.001783123 -0.000507656 + 5 1 -0.001832703 0.000037011 0.000535078 + 6 1 0.000328422 -0.000342531 -0.000146489 + 7 7 0.000097569 -0.000362236 -0.001571296 + 8 6 -0.002448889 0.002285578 -0.000259614 + 9 6 0.000672954 -0.001455261 -0.001160907 + 10 1 -0.000135708 -0.000334145 0.000088924 + 11 8 0.001121553 -0.005775441 0.001126175 + 12 7 0.002061327 0.005257852 0.000529324 + 13 6 0.000153067 -0.000309621 -0.001026310 + 14 1 -0.000756742 0.000116705 -0.000716549 + 15 1 -0.000137988 0.000008690 0.000047662 + 16 6 0.000085870 -0.000186516 0.000136559 + 17 1 -0.000048029 0.000041952 0.000021958 + 18 1 0.000038155 0.000111582 -0.000056907 + 19 6 0.000249353 0.000244860 0.000310332 + 20 1 -0.000084127 -0.000186982 -0.000054197 + 21 6 0.000697021 -0.000349491 0.000922659 + 22 6 -0.000334543 0.000189867 0.000194865 + 23 6 0.000108473 0.000435234 -0.000143952 + 24 6 0.000160603 -0.000134632 -0.000240088 + 25 6 -0.000050653 -0.000107963 -0.000003839 + 26 6 0.000301550 -0.000149736 0.000111158 + 27 1 0.000027274 0.000020527 0.000019116 + 28 1 0.000037705 0.000017974 -0.000014464 + 29 1 -0.000000222 -0.000006814 0.000022453 + 30 1 0.000001276 0.000030468 -0.000031427 + 31 1 -0.000008448 0.000003139 -0.000108533 + 32 1 -0.000177649 0.000133045 0.000004802 + 33 6 -0.000149638 0.000255655 0.000210100 + 34 1 0.000132613 0.000185685 -0.000006361 + 35 1 0.000036496 0.000007079 -0.000038062 + 36 1 0.000002888 0.000095423 -0.000019877 + 37 1 0.000043145 0.000071877 0.000055411 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005775441 RMS 0.001021989 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.020673205 RMS 0.002328077 + Search for a saddle point. + Step number 52 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 24 25 26 27 30 + 32 37 38 39 40 + 41 42 43 44 45 + 46 49 51 52 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.16038 -0.00176 0.00113 0.00156 0.00450 + Eigenvalues --- 0.00822 0.01239 0.01498 0.01694 0.01804 + Eigenvalues --- 0.01894 0.01985 0.02131 0.02262 0.02310 + Eigenvalues --- 0.02389 0.02408 0.02623 0.02852 0.02888 + Eigenvalues --- 0.02917 0.03014 0.03599 0.03915 0.04011 + Eigenvalues --- 0.04215 0.04335 0.04660 0.04937 0.05122 + Eigenvalues --- 0.05507 0.05559 0.05669 0.05913 0.06165 + Eigenvalues --- 0.06626 0.06856 0.07184 0.07444 0.08914 + Eigenvalues --- 0.09296 0.09572 0.10463 0.10689 0.10910 + Eigenvalues --- 0.11306 0.11934 0.12061 0.12333 0.12902 + Eigenvalues --- 0.13700 0.14463 0.14749 0.15525 0.15947 + Eigenvalues --- 0.17570 0.18125 0.18907 0.18997 0.19451 + Eigenvalues --- 0.20076 0.21151 0.21702 0.22057 0.22730 + Eigenvalues --- 0.24341 0.24359 0.27105 0.27552 0.27716 + Eigenvalues --- 0.29012 0.30232 0.30403 0.31857 0.32713 + Eigenvalues --- 0.32844 0.32876 0.33164 0.33206 0.33491 + Eigenvalues --- 0.33676 0.33828 0.34132 0.34284 0.34420 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35716 0.35727 + Eigenvalues --- 0.35758 0.36626 0.38116 0.41078 0.42662 + Eigenvalues --- 0.45088 0.45732 0.47184 0.50679 0.52141 + Eigenvalues --- 0.54377 0.63025 0.79065 1.29972 2.85581 + Eigenvectors required to have negative eigenvalues: + R7 R15 R8 R11 D24 + 1 0.42317 0.38106 -0.26754 0.25457 -0.23972 + R9 D26 D39 A2 D28 + 1 -0.22546 -0.21823 -0.17151 -0.16173 -0.13402 + RFO step: Lambda0=2.798805828D-04 Lambda=-1.83973206D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.12378234 RMS(Int)= 0.01204141 + Iteration 2 RMS(Cart)= 0.13199054 RMS(Int)= 0.00135082 + Iteration 3 RMS(Cart)= 0.00556371 RMS(Int)= 0.00009715 + Iteration 4 RMS(Cart)= 0.00000941 RMS(Int)= 0.00009709 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009709 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91548 -0.00312 0.00000 0.00461 0.00460 2.92008 + R2 2.06206 0.00014 0.00000 0.00071 0.00071 2.06277 + R3 2.77808 0.00033 0.00000 -0.00129 -0.00134 2.77674 + R4 2.88930 -0.00043 0.00000 -0.00047 -0.00050 2.88881 + R5 2.31513 -0.00008 0.00000 0.00022 0.00022 2.31536 + R6 2.40597 -0.00342 0.00000 -0.00256 -0.00256 2.40340 + R7 2.57200 -0.00135 0.00000 0.00107 0.00107 2.57307 + R8 2.17385 -0.00295 0.00000 0.00357 0.00357 2.17742 + R9 2.50438 0.00128 0.00000 -0.00678 -0.00678 2.49760 + R10 2.78496 -0.00047 0.00000 0.00357 0.00357 2.78852 + R11 2.60591 -0.00135 0.00000 0.01272 0.01272 2.61862 + R12 2.05119 0.00001 0.00000 -0.00058 -0.00058 2.05061 + R13 2.04773 0.00024 0.00000 -0.00094 -0.00094 2.04679 + R14 2.80909 0.00047 0.00000 0.00166 0.00166 2.81075 + R15 2.36450 -0.00562 0.00000 0.01797 0.01797 2.38247 + R16 2.64040 -0.00037 0.00000 -0.00586 -0.00586 2.63455 + R17 2.06092 0.00089 0.00000 -0.00132 -0.00132 2.05960 + R18 2.05783 0.00004 0.00000 -0.00025 -0.00025 2.05758 + R19 2.88610 0.00090 0.00000 0.00061 0.00066 2.88676 + R20 2.05538 0.00001 0.00000 -0.00009 -0.00009 2.05529 + R21 2.06047 0.00001 0.00000 -0.00029 -0.00029 2.06018 + R22 2.88547 -0.00035 0.00000 0.00035 0.00037 2.88585 + R23 2.05323 0.00005 0.00000 -0.00099 -0.00099 2.05224 + R24 2.06402 0.00007 0.00000 0.00020 0.00020 2.06422 + R25 2.63340 0.00018 0.00000 0.00065 0.00065 2.63405 + R26 2.63898 0.00004 0.00000 0.00132 0.00132 2.64030 + R27 2.62176 -0.00037 0.00000 0.00078 0.00078 2.62254 + R28 2.04246 0.00002 0.00000 -0.00004 -0.00004 2.04241 + R29 2.62494 0.00033 0.00000 -0.00064 -0.00064 2.62430 + R30 2.04450 -0.00002 0.00000 0.00018 0.00018 2.04468 + R31 2.63204 0.00001 0.00000 0.00031 0.00031 2.63235 + R32 2.04385 0.00002 0.00000 -0.00008 -0.00008 2.04377 + R33 2.61321 -0.00011 0.00000 -0.00032 -0.00032 2.61289 + R34 2.04419 -0.00003 0.00000 0.00017 0.00017 2.04436 + R35 2.04662 0.00005 0.00000 0.00043 0.00043 2.04705 + R36 2.06309 0.00013 0.00000 -0.00054 -0.00054 2.06255 + R37 2.05851 0.00005 0.00000 -0.00018 -0.00018 2.05833 + R38 2.06457 0.00003 0.00000 -0.00087 -0.00087 2.06370 + A1 1.87657 0.00150 0.00000 -0.01344 -0.01347 1.86311 + A2 2.02755 -0.00501 0.00000 0.00401 0.00399 2.03155 + A3 1.94062 0.00168 0.00000 0.00806 0.00808 1.94870 + A4 1.89727 0.00206 0.00000 -0.00333 -0.00330 1.89397 + A5 1.92853 -0.00084 0.00000 -0.00289 -0.00283 1.92570 + A6 1.79215 0.00059 0.00000 0.00813 0.00788 1.80004 + A7 2.01513 0.00733 0.00000 -0.01028 -0.01048 2.00465 + A8 2.06383 -0.01437 0.00000 0.00951 0.00931 2.07314 + A9 2.20104 0.00719 0.00000 0.00352 0.00333 2.20437 + A10 2.18252 -0.02067 0.00000 0.00574 0.00574 2.18826 + A11 2.12011 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6.000869 4.736505 4.311089 + 36 H 5.646243 5.914881 6.998954 5.328916 4.469350 + 37 H 2.576607 2.863854 3.752560 2.921879 2.930912 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.090305 0.000000 + 8 C 2.734439 1.321672 0.000000 + 9 C 4.086214 2.385210 1.385717 0.000000 + 10 H 4.573403 2.658317 2.130530 1.083113 0.000000 + 11 O 4.754258 3.018167 2.465878 2.084996 2.488614 + 12 N 4.447678 2.765775 2.785841 2.862878 3.070291 + 13 C 3.026092 1.475624 2.473483 2.977518 2.672146 + 14 H 3.906076 2.124610 2.985036 3.172903 2.658945 + 15 H 3.541704 2.100723 2.643407 2.826091 2.344516 + 16 C 2.833122 2.360279 3.599388 4.398501 4.188169 + 17 H 3.876783 3.283421 4.518682 5.153244 4.765566 + 18 H 2.805669 2.848310 3.915884 4.752380 4.588946 + 19 C 2.165210 2.348798 3.622381 4.716311 4.799311 + 20 H 2.401093 3.284174 4.483580 5.666282 5.801463 + 21 C 5.195689 3.368789 3.700235 3.586089 3.355905 + 22 C 6.149204 4.136433 4.275798 3.716750 3.170807 + 23 C 7.083036 5.121864 5.457178 4.923957 4.205531 + 24 C 7.202683 5.449801 6.061506 5.806620 5.149217 + 25 C 6.412576 4.897333 5.671282 5.723581 5.266623 + 26 C 5.356361 3.851434 4.547964 4.732015 4.490875 + 27 H 6.376679 4.313545 4.128627 3.261492 2.721847 + 28 H 7.921594 5.906369 6.127047 5.402418 4.575895 + 29 H 8.109115 6.405376 7.064094 6.783702 6.052240 + 30 H 6.829297 5.556209 6.462682 6.657377 6.229710 + 31 H 4.944583 3.809655 4.604763 5.070868 5.021131 + 32 H 3.039686 2.798577 4.046063 5.014098 5.040042 + 33 C 5.136765 3.741962 2.510702 1.487384 2.207947 + 34 H 5.621739 4.332549 3.158520 2.139579 2.560164 + 35 H 4.976271 3.947834 2.631576 2.139594 3.095947 + 36 H 5.990005 4.418053 3.287464 2.122882 2.573178 + 37 H 2.637008 2.043826 1.085137 2.137716 3.088097 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.260749 0.000000 + 13 C 3.747365 3.376648 0.000000 + 14 H 3.467135 2.940941 1.089891 0.000000 + 15 H 4.114966 4.040610 1.088824 1.767970 0.000000 + 16 C 5.040696 4.442394 1.527606 2.174257 2.200938 + 17 H 5.640616 4.928247 2.177866 2.386920 2.766305 + 18 H 5.737938 5.297647 2.160073 3.031176 2.390476 + 19 C 4.924780 4.150911 2.400446 2.908920 3.326927 + 20 H 5.929859 5.156446 3.368485 3.945502 4.181176 + 21 C 2.293079 1.394143 3.379524 2.549356 4.052498 + 22 C 2.746584 2.434780 3.846840 2.905720 4.208916 + 23 C 4.130778 3.687584 4.497753 3.435665 4.824718 + 24 C 4.930881 4.165641 4.731874 3.649344 5.255350 + 25 C 4.690768 3.656041 4.369241 3.383327 5.138438 + 26 C 3.540220 2.387723 3.690757 2.837947 4.564070 + 27 H 2.458094 2.673215 4.166165 3.391497 4.313225 + 28 H 4.798550 4.567722 5.197740 4.179613 5.334212 + 29 H 5.992763 5.247052 5.553324 4.488514 6.012869 + 30 H 5.639648 4.521608 4.997982 4.102126 5.831289 + 31 H 3.848184 2.590653 3.901465 3.282979 4.903149 + 32 H 4.786993 3.796618 2.793509 2.896032 3.848694 + 33 C 2.707758 3.832232 4.445421 4.639383 4.172841 + 34 H 3.722696 4.800813 4.842757 5.126059 4.331568 + 35 H 3.012311 4.097841 4.936570 5.243605 4.785737 + 36 H 2.574270 3.810416 5.029626 4.999830 4.822260 + 37 H 2.878151 3.259997 3.409575 3.973753 3.629633 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087612 0.000000 + 18 H 1.090200 1.767164 0.000000 + 19 C 1.527124 2.191120 2.161052 0.000000 + 20 H 2.201587 2.709635 2.446373 1.086001 0.000000 + 21 C 4.380165 4.560741 5.355082 4.346301 5.386144 + 22 C 5.031230 5.097570 5.928562 5.352519 6.422072 + 23 C 5.472222 5.258972 6.391800 5.951422 6.971827 + 24 C 5.349979 4.932792 6.345509 5.713245 6.632649 + 25 C 4.754628 4.391074 5.823872 4.793562 5.645668 + 26 C 4.228733 4.183135 5.302497 4.011490 4.935532 + 27 H 5.531156 5.730955 6.314864 5.917179 7.002526 + 28 H 6.233403 5.985032 7.073782 6.866575 7.890109 + 29 H 6.039493 5.466524 6.997028 6.494518 7.349242 + 30 H 5.078380 4.573135 6.138764 5.000652 5.698642 + 31 H 4.172298 4.220295 5.232592 3.573549 4.375197 + 32 H 2.164531 2.438551 3.052372 1.092339 1.766988 + 33 C 5.836507 6.623211 6.092314 6.088814 6.985641 + 34 H 6.210092 6.983361 6.313382 6.654768 7.512989 + 35 H 6.194905 7.079488 6.408306 6.219926 7.028866 + 36 H 6.490747 7.181390 6.871023 6.727374 7.686046 + 37 H 4.300735 5.294310 4.524971 4.018120 4.723967 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393880 0.000000 + 23 C 2.397823 1.387786 0.000000 + 24 C 2.772599 2.411879 1.388717 0.000000 + 25 C 2.401247 2.789074 2.407394 1.392980 0.000000 + 26 C 1.397189 2.425371 2.781443 2.407008 1.382681 + 27 H 2.145353 1.080799 2.156351 3.397426 3.869696 + 28 H 3.378412 2.138641 1.081996 2.144415 3.388191 + 29 H 3.854114 3.390381 2.145777 1.081516 2.149049 + 30 H 3.382159 3.870893 3.388458 2.149855 1.081827 + 31 H 2.146669 3.399603 3.864522 3.396398 2.153174 + 32 H 3.806341 4.919310 5.425128 5.017381 3.944031 + 33 C 4.685813 4.660474 5.908938 6.948811 6.962940 + 34 H 5.523622 5.341144 6.476186 7.566047 7.693597 + 35 H 5.181367 5.385293 6.703122 7.658863 7.513174 + 36 H 4.558191 4.346111 5.587576 6.734392 6.868945 + 37 H 4.408317 5.117010 6.365801 6.940675 6.435625 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.400201 0.000000 + 28 H 3.863431 2.480582 0.000000 + 29 H 3.385626 4.291192 2.470800 0.000000 + 30 H 2.135838 4.951486 4.282726 2.476798 0.000000 + 31 H 1.083251 4.283295 4.946499 4.290630 2.478624 + 32 H 3.193394 5.630162 6.412132 5.789329 4.052264 + 33 C 5.949912 3.935934 6.241072 7.919627 7.941849 + 34 H 6.776032 4.563210 6.680454 8.475659 8.677681 + 35 H 6.373997 4.739847 7.129713 8.673633 8.444171 + 36 H 5.914957 3.472254 5.828632 7.687725 7.896610 + 37 H 5.205497 4.937791 7.068959 7.971973 7.179493 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.631372 0.000000 + 33 C 6.290421 6.404985 0.000000 + 34 H 7.171790 7.082254 1.091455 0.000000 + 35 H 6.549852 6.571304 1.089221 1.772212 0.000000 + 36 H 6.357492 6.892825 1.092065 1.759002 1.767981 + 37 H 5.088930 4.476602 2.729729 3.422173 2.392513 + 36 37 + 36 H 0.000000 + 37 H 3.549594 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.227556 -0.796563 0.414845 + 2 6 0 2.479618 -0.930059 -1.103844 + 3 8 0 3.478500 -1.572188 -1.405674 + 4 8 0 1.635473 -0.426987 -1.911234 + 5 1 0 0.418609 0.077383 -1.566505 + 6 1 0 3.190985 -0.569031 0.874798 + 7 7 0 1.259212 0.228158 0.828792 + 8 6 0 1.440570 1.504392 0.536982 + 9 6 0 0.471540 2.477120 0.724042 + 10 1 0 -0.369728 2.257985 1.370094 + 11 8 0 -0.370218 1.891627 -1.091406 + 12 7 0 -0.526889 0.649561 -1.240454 + 13 6 0 0.356587 -0.260685 1.888871 + 14 1 0 -0.658420 -0.381500 1.510681 + 15 1 0 0.338028 0.463099 2.702093 + 16 6 0 0.963120 -1.605584 2.285032 + 17 1 0 0.204339 -2.299274 2.639918 + 18 1 0 1.700118 -1.465432 3.076062 + 19 6 0 1.647242 -2.081625 1.005395 + 20 1 0 2.421895 -2.823874 1.173849 + 21 6 0 -1.696068 0.047119 -0.778159 + 22 6 0 -2.713527 0.787443 -0.178495 + 23 6 0 -3.834623 0.126502 0.303429 + 24 6 0 -3.946215 -1.252927 0.188288 + 25 6 0 -2.928119 -1.982772 -0.420974 + 26 6 0 -1.802544 -1.340410 -0.902908 + 27 1 0 -2.621973 1.861917 -0.106040 + 28 1 0 -4.628361 0.695247 0.769502 + 29 1 0 -4.824330 -1.759295 0.565360 + 30 1 0 -3.014511 -3.056678 -0.519022 + 31 1 0 -1.004017 -1.892771 -1.383205 + 32 1 0 0.911851 -2.500829 0.314981 + 33 6 0 0.711384 3.900811 0.366425 + 34 1 0 0.828513 4.517710 1.259169 + 35 1 0 1.600860 4.009543 -0.252778 + 36 1 0 -0.143258 4.292051 -0.189564 + 37 1 0 2.313977 1.733525 -0.064832 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4875237 0.3279998 0.2674777 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1527.5574451009 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1527.5547170742 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1527.5472980462 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45891 LenP2D= 93652. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.49D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999959 -0.002511 -0.007169 -0.004949 Ang= -1.04 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20483307. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 342. + Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 1391 740. + Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 342. + Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2610 2580. + Error on total polarization charges = 0.04310 + SCF Done: E(RM062X) = -879.403385181 A.U. after 13 cycles + NFock= 13 Conv=0.92D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.66 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45891 LenP2D= 93652. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.002365910 0.000092852 0.000185633 + 2 6 -0.002237204 -0.001389513 0.001695936 + 3 8 0.000349478 0.000998848 -0.000194785 + 4 8 0.000310595 -0.000865724 -0.000718617 + 5 1 -0.003631104 0.001718753 0.002613788 + 6 1 0.000259397 -0.000228942 0.000249265 + 7 7 -0.000233058 -0.000712952 0.000003376 + 8 6 -0.005696445 0.004277779 -0.002113745 + 9 6 0.002950680 -0.001614486 -0.001746350 + 10 1 -0.001231468 -0.001329917 -0.000860447 + 11 8 0.003099582 -0.011635670 0.004164977 + 12 7 0.003748448 0.010915008 -0.002243256 + 13 6 0.000769399 -0.000234853 -0.001129396 + 14 1 -0.001395082 0.000180606 -0.001693993 + 15 1 -0.000368264 -0.000184727 0.000010269 + 16 6 0.000107797 -0.000178218 -0.000132685 + 17 1 -0.000067730 0.000195547 0.000245218 + 18 1 0.000257025 0.000175704 -0.000238162 + 19 6 -0.000652530 0.000085075 -0.000107274 + 20 1 -0.000016993 -0.000229426 -0.000032844 + 21 6 0.000789388 -0.001153309 0.001839996 + 22 6 -0.000167292 0.000249784 0.000879803 + 23 6 0.000240704 0.000729098 -0.000136369 + 24 6 0.000437127 -0.000251976 -0.000348077 + 25 6 -0.000187242 -0.000186953 -0.000035707 + 26 6 0.000259599 -0.000178029 -0.000478005 + 27 1 0.000104734 0.000010147 0.000089612 + 28 1 0.000060612 0.000034782 -0.000060241 + 29 1 -0.000005231 -0.000016070 0.000007931 + 30 1 0.000020293 0.000055284 -0.000025156 + 31 1 0.000128083 0.000016911 0.000195757 + 32 1 -0.000246776 0.000123015 -0.000089580 + 33 6 -0.000212703 0.000107762 0.000198959 + 34 1 0.000188134 0.000416514 0.000085382 + 35 1 0.000085072 -0.000068133 -0.000010497 + 36 1 -0.000112337 0.000087039 0.000035869 + 37 1 -0.000070596 -0.000011608 -0.000106584 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011635670 RMS 0.001972180 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.043222100 RMS 0.005049286 + Search for a saddle point. + Step number 53 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 21 23 24 25 28 + 35 38 40 41 42 + 43 44 45 46 52 + 53 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.16905 -0.00145 0.00160 0.00342 0.00622 + Eigenvalues --- 0.00820 0.01379 0.01587 0.01695 0.01811 + Eigenvalues --- 0.01894 0.02004 0.02130 0.02262 0.02316 + Eigenvalues --- 0.02389 0.02409 0.02626 0.02871 0.02893 + Eigenvalues --- 0.02925 0.03051 0.03604 0.03910 0.04012 + Eigenvalues --- 0.04196 0.04333 0.04657 0.04925 0.05116 + Eigenvalues --- 0.05503 0.05554 0.05665 0.05914 0.06166 + Eigenvalues --- 0.06567 0.06860 0.07184 0.07465 0.08910 + Eigenvalues --- 0.09295 0.09574 0.10463 0.10706 0.10910 + Eigenvalues --- 0.11306 0.11934 0.12061 0.12333 0.12902 + Eigenvalues --- 0.13699 0.14467 0.14749 0.15528 0.15974 + Eigenvalues --- 0.17572 0.18126 0.18908 0.19001 0.19479 + Eigenvalues --- 0.20114 0.21158 0.21715 0.22065 0.22768 + Eigenvalues --- 0.24358 0.24396 0.27152 0.27565 0.27730 + Eigenvalues --- 0.29054 0.30256 0.30435 0.31859 0.32713 + Eigenvalues --- 0.32846 0.32882 0.33164 0.33207 0.33491 + Eigenvalues --- 0.33675 0.33829 0.34133 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35716 0.35727 + Eigenvalues --- 0.35758 0.36626 0.38125 0.41078 0.42665 + Eigenvalues --- 0.45098 0.45742 0.47205 0.50680 0.52143 + Eigenvalues --- 0.54381 0.63026 0.79065 1.30194 2.87119 + Eigenvectors required to have negative eigenvalues: + R7 R15 R8 R11 D26 + 1 -0.41300 -0.38123 0.26330 -0.25510 0.22786 + R9 D24 D39 A2 D28 + 1 0.22519 0.19787 0.18375 0.15893 0.14745 + RFO step: Lambda0=1.628784175D-03 Lambda=-3.81191763D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.07102003 RMS(Int)= 0.00586784 + Iteration 2 RMS(Cart)= 0.01147616 RMS(Int)= 0.00029234 + Iteration 3 RMS(Cart)= 0.00009790 RMS(Int)= 0.00028286 + Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028286 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.92008 -0.00663 0.00000 -0.00383 -0.00383 2.91625 + R2 2.06277 0.00025 0.00000 -0.00105 -0.00105 2.06171 + R3 2.77674 0.00046 0.00000 0.00389 0.00421 2.78095 + R4 2.88881 -0.00090 0.00000 0.00288 0.00300 2.89181 + R5 2.31536 -0.00015 0.00000 0.00097 0.00097 2.31632 + R6 2.40340 -0.00735 0.00000 0.00095 0.00095 2.40435 + R7 2.57307 -0.00227 0.00000 0.00563 0.00563 2.57870 + R8 2.17742 -0.00653 0.00000 -0.01293 -0.01293 2.16449 + R9 2.49760 0.00285 0.00000 0.00680 0.00680 2.50440 + R10 2.78852 -0.00126 0.00000 0.00032 0.00040 2.78892 + R11 2.61862 -0.00315 0.00000 -0.01141 -0.01141 2.60722 + R12 2.05061 0.00001 0.00000 0.00027 0.00027 2.05088 + R13 2.04679 0.00057 0.00000 0.00037 0.00037 2.04716 + R14 2.81075 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7.096025 5.541492 4.620611 + 37 H 2.589362 2.902562 3.733650 3.032326 2.965686 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.099525 0.000000 + 8 C 2.747477 1.325269 0.000000 + 9 C 4.090973 2.382009 1.379679 0.000000 + 10 H 4.581026 2.649340 2.126688 1.083309 0.000000 + 11 O 4.704183 2.958586 2.412632 2.068932 2.441940 + 12 N 4.412942 2.707246 2.748976 2.842266 2.996976 + 13 C 3.035327 1.475835 2.476119 2.971473 2.662162 + 14 H 3.882113 2.122168 3.019783 3.238499 2.727580 + 15 H 3.607225 2.109421 2.638127 2.773717 2.276850 + 16 C 2.793542 2.347054 3.574191 4.368248 4.163478 + 17 H 3.838084 3.299447 4.521478 5.153204 4.764898 + 18 H 2.679550 2.765415 3.798579 4.638848 4.515047 + 19 C 2.165157 2.341605 3.621906 4.704785 4.772538 + 20 H 2.423145 3.292576 4.500468 5.670686 5.793507 + 21 C 5.184555 3.332430 3.672210 3.553773 3.261138 + 22 C 6.110271 4.076262 4.211702 3.642077 3.030849 + 23 C 7.064312 5.082914 5.408833 4.858594 4.082382 + 24 C 7.220650 5.442016 6.044253 5.768267 5.055411 + 25 C 6.459328 4.913158 5.681571 5.711830 5.197367 + 26 C 5.392751 3.859256 4.558875 4.727458 4.426977 + 27 H 6.302053 4.222188 4.026640 3.147212 2.542936 + 28 H 7.888698 5.857699 6.064739 5.322306 4.444378 + 29 H 8.134978 6.404316 7.050083 6.745464 5.962328 + 30 H 6.903991 5.592826 6.491527 6.659123 6.175162 + 31 H 5.005395 3.836545 4.637910 5.086032 4.978338 + 32 H 3.043702 2.754360 4.016098 4.965512 4.955719 + 33 C 5.151531 3.742920 2.509855 1.487075 2.211333 + 34 H 5.532677 4.290074 3.094289 2.141800 2.648730 + 35 H 5.049118 3.964355 2.654502 2.136228 3.089928 + 36 H 6.053127 4.448245 3.327795 2.124322 2.503317 + 37 H 2.647543 2.046201 1.085281 2.135880 3.087437 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.251383 0.000000 + 13 C 3.692408 3.299626 0.000000 + 14 H 3.457902 2.867611 1.090400 0.000000 + 15 H 4.009175 3.913745 1.088445 1.769411 0.000000 + 16 C 5.005197 4.415799 1.524633 2.165216 2.205479 + 17 H 5.677493 4.981907 2.183695 2.418029 2.734266 + 18 H 5.623677 5.207414 2.153138 3.041338 2.422953 + 19 C 4.876888 4.109720 2.372666 2.814576 3.331396 + 20 H 5.879687 5.108641 3.362625 3.857183 4.227521 + 21 C 2.290766 1.395937 3.308243 2.470173 3.902947 + 22 C 2.748916 2.435059 3.756387 2.862686 4.006293 + 23 C 4.132689 3.686738 4.428267 3.405078 4.635419 + 24 C 4.928416 4.162568 4.692857 3.603774 5.113299 + 25 C 4.686444 3.654579 4.349971 3.311309 5.038638 + 26 C 3.533441 2.386234 3.659263 2.744483 4.466421 + 27 H 2.462178 2.672021 4.054283 3.364567 4.081423 + 28 H 4.804097 4.567947 5.122904 4.168922 5.129293 + 29 H 5.990971 5.244034 5.524349 4.454602 5.880074 + 30 H 5.634646 4.520707 5.000904 4.031236 5.764530 + 31 H 3.836911 2.587880 3.886824 3.179993 4.844655 + 32 H 4.711438 3.727823 2.703225 2.711085 3.771814 + 33 C 2.701655 3.822288 4.442621 4.704840 4.131308 + 34 H 3.744867 4.805865 4.841160 5.234523 4.311566 + 35 H 2.870553 3.987728 4.954577 5.279456 4.805224 + 36 H 2.697840 3.902398 5.006605 5.050799 4.705721 + 37 H 2.833580 3.245648 3.411630 3.995835 3.637090 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087468 0.000000 + 18 H 1.091108 1.771932 0.000000 + 19 C 1.524913 2.203571 2.152516 0.000000 + 20 H 2.207868 2.695238 2.480966 1.086206 0.000000 + 21 C 4.388922 4.658585 5.323170 4.331570 5.361978 + 22 C 5.014264 5.166930 5.872595 5.318312 6.383473 + 23 C 5.487947 5.362993 6.391576 5.939949 6.954128 + 24 C 5.417883 5.098752 6.418468 5.739147 6.647643 + 25 C 4.854835 4.596185 5.927973 4.847947 5.682817 + 26 C 4.302219 4.353895 5.356663 4.048528 4.953264 + 27 H 5.472278 5.752017 6.199777 5.853427 6.938085 + 28 H 6.232595 6.064663 7.057221 6.843825 7.863418 + 29 H 6.120961 5.643193 7.098753 6.530549 7.375499 + 30 H 5.214424 4.815885 6.295513 5.087315 5.766870 + 31 H 4.262995 4.401299 5.303552 3.634511 4.410375 + 32 H 2.159588 2.485102 3.054539 1.093084 1.770687 + 33 C 5.804076 6.616535 5.967929 6.083877 6.999647 + 34 H 6.139040 6.943048 6.133378 6.595597 7.462516 + 35 H 6.197217 7.100389 6.337603 6.236989 7.076762 + 36 H 6.460875 7.176579 6.743218 6.758352 7.734878 + 37 H 4.270641 5.292252 4.386672 4.025150 4.747294 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393584 0.000000 + 23 C 2.395390 1.387113 0.000000 + 24 C 2.767713 2.410899 1.389333 0.000000 + 25 C 2.398879 2.790741 2.409487 1.392664 0.000000 + 26 C 1.396465 2.427797 2.783480 2.406224 1.382915 + 27 H 2.145013 1.080898 2.157332 3.397853 3.871450 + 28 H 3.376860 2.138721 1.081888 2.144935 3.389616 + 29 H 3.849278 3.389070 2.145513 1.081566 2.148072 + 30 H 3.380482 3.872420 3.390023 2.149543 1.081686 + 31 H 2.146451 3.401303 3.866365 3.396292 2.154335 + 32 H 3.756114 4.852160 5.378252 5.006821 3.965462 + 33 C 4.652320 4.579838 5.827488 6.892915 6.937622 + 34 H 5.539069 5.347401 6.492201 7.593216 7.725872 + 35 H 5.059308 5.220142 6.546345 7.530647 7.415478 + 36 H 4.575639 4.275485 5.485247 6.665414 6.857441 + 37 H 4.401255 5.072452 6.333768 6.939559 6.463792 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.401631 0.000000 + 28 H 3.865358 2.483435 0.000000 + 29 H 3.384673 4.291645 2.470145 0.000000 + 30 H 2.136467 4.953115 4.283323 2.475442 0.000000 + 31 H 1.083074 4.283435 4.948246 4.290607 2.481234 + 32 H 3.196898 5.539908 6.355819 5.789802 4.113131 + 33 C 5.938104 3.817659 6.139722 7.860020 7.929032 + 34 H 6.802318 4.549311 6.693168 8.506272 8.715476 + 35 H 6.284475 4.535766 6.957491 8.545688 8.364079 + 36 H 5.946010 3.357199 5.681311 7.600310 7.897461 + 37 H 5.235773 4.855376 7.020891 7.973147 7.227018 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.671146 0.000000 + 33 C 6.301451 6.365400 0.000000 + 34 H 7.197139 7.005885 1.092540 0.000000 + 35 H 6.488209 6.532578 1.089505 1.770219 0.000000 + 36 H 6.429778 6.897523 1.090806 1.758765 1.769603 + 37 H 5.143660 4.470350 2.734463 3.313733 2.432967 + 36 37 + 36 H 0.000000 + 37 H 3.635640 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.244161 -0.756971 0.430790 + 2 6 0 2.507264 -0.927179 -1.080275 + 3 8 0 3.567432 -1.472680 -1.364743 + 4 8 0 1.620414 -0.536648 -1.904774 + 5 1 0 0.421325 0.000267 -1.535971 + 6 1 0 3.197535 -0.504986 0.897575 + 7 7 0 1.241760 0.253011 0.805999 + 8 6 0 1.398810 1.536005 0.513425 + 9 6 0 0.409989 2.482009 0.688990 + 10 1 0 -0.459135 2.227356 1.283410 + 11 8 0 -0.347579 1.834685 -1.124168 + 12 7 0 -0.507021 0.598159 -1.231603 + 13 6 0 0.325030 -0.253791 1.845637 + 14 1 0 -0.649564 -0.490257 1.417591 + 15 1 0 0.190991 0.501150 2.618172 + 16 6 0 1.023294 -1.520494 2.327713 + 17 1 0 0.332967 -2.224213 2.786860 + 18 1 0 1.796239 -1.260952 3.052771 + 19 6 0 1.673625 -2.035641 1.048239 + 20 1 0 2.442309 -2.786662 1.206153 + 21 6 0 -1.684928 0.009078 -0.768830 + 22 6 0 -2.686277 0.761141 -0.157456 + 23 6 0 -3.815946 0.113181 0.320120 + 24 6 0 -3.948142 -1.263658 0.189416 + 25 6 0 -2.943775 -2.004429 -0.428660 + 26 6 0 -1.809230 -1.374944 -0.907208 + 27 1 0 -2.573889 1.832823 -0.072571 + 28 1 0 -4.599750 0.688077 0.795125 + 29 1 0 -4.833100 -1.760117 0.563799 + 30 1 0 -3.047611 -3.075788 -0.535679 + 31 1 0 -1.018058 -1.933694 -1.391868 + 32 1 0 0.912735 -2.448360 0.380751 + 33 6 0 0.605464 3.909331 0.320300 + 34 1 0 0.880327 4.510537 1.190154 + 35 1 0 1.385495 4.016095 -0.432810 + 36 1 0 -0.321383 4.322189 -0.080149 + 37 1 0 2.281235 1.783665 -0.067802 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4934976 0.3271279 0.2680213 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1531.1418861915 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1531.1391746164 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1531.1317793948 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45910 LenP2D= 93779. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.39D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999942 0.008268 0.001101 -0.006772 Ang= 1.23 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20530368. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2608. + Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1468 756. + Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2608. + Iteration 1 A^-1*A deviation from orthogonality is 9.88D-15 for 1787 1700. + Error on total polarization charges = 0.04359 + SCF Done: E(RM062X) = -879.404032011 A.U. after 13 cycles + NFock= 13 Conv=0.70D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.64 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45910 LenP2D= 93779. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000269446 -0.001796595 -0.000965673 + 2 6 0.000787666 0.001580798 -0.000524697 + 3 8 -0.000269573 -0.000678199 0.000294604 + 4 8 0.000275274 -0.001365075 0.001375161 + 5 1 -0.002244391 0.001819836 -0.000156686 + 6 1 -0.000089682 0.000460813 0.000093314 + 7 7 -0.000724539 0.001988766 0.000157195 + 8 6 0.000407653 -0.000243492 0.001028769 + 9 6 -0.001871526 -0.001286631 -0.003389193 + 10 1 0.000634676 -0.000146500 0.000906576 + 11 8 0.001066822 -0.001237349 0.001832744 + 12 7 0.000379898 0.000364552 -0.001872320 + 13 6 0.000253450 -0.000096177 0.000423302 + 14 1 -0.000750513 0.000157151 -0.000345299 + 15 1 0.000609165 0.000060572 -0.000181624 + 16 6 0.000481813 0.000517120 -0.000269729 + 17 1 -0.000507897 0.000011844 -0.000646672 + 18 1 -0.000248306 -0.000552739 0.000620753 + 19 6 0.000340790 -0.000132930 0.000039693 + 20 1 0.000395033 0.000396953 0.000063260 + 21 6 0.000983358 0.000068358 0.000583543 + 22 6 -0.000045437 -0.000123899 0.000231716 + 23 6 0.000122567 0.000162579 0.000028753 + 24 6 -0.000020472 -0.000155230 -0.000025306 + 25 6 -0.000113205 0.000048480 0.000006100 + 26 6 -0.000123896 0.000026040 0.000128784 + 27 1 -0.000112659 0.000031383 -0.000088528 + 28 1 0.000008780 0.000022125 0.000010266 + 29 1 -0.000021622 -0.000006400 -0.000011164 + 30 1 -0.000014889 -0.000019276 -0.000041459 + 31 1 0.000108298 -0.000030441 0.000034043 + 32 1 0.000124993 -0.000386311 0.000147792 + 33 6 0.000445667 0.000620152 0.000767686 + 34 1 -0.000217146 0.000084527 0.000027049 + 35 1 0.000308639 -0.000011697 0.000158557 + 36 1 0.000001716 -0.000202265 -0.000291194 + 37 1 -0.000091063 0.000049157 -0.000150115 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003389193 RMS 0.000742672 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.008803817 RMS 0.001195734 + Search for a saddle point. + Step number 54 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 21 22 23 29 35 + 49 51 53 54 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.16791 -0.00106 0.00102 0.00297 0.00479 + Eigenvalues --- 0.00779 0.01385 0.01618 0.01696 0.01813 + Eigenvalues --- 0.01895 0.02011 0.02131 0.02260 0.02310 + Eigenvalues --- 0.02389 0.02409 0.02626 0.02873 0.02890 + Eigenvalues --- 0.02923 0.03077 0.03599 0.03911 0.04011 + Eigenvalues --- 0.04204 0.04333 0.04661 0.04921 0.05108 + Eigenvalues --- 0.05503 0.05553 0.05661 0.05913 0.06164 + Eigenvalues --- 0.06579 0.06825 0.07181 0.07451 0.08905 + Eigenvalues --- 0.09290 0.09574 0.10463 0.10687 0.10910 + Eigenvalues --- 0.11306 0.11934 0.12061 0.12333 0.12895 + Eigenvalues --- 0.13697 0.14465 0.14740 0.15518 0.15973 + Eigenvalues --- 0.17572 0.18126 0.18908 0.18997 0.19474 + Eigenvalues --- 0.20102 0.21158 0.21724 0.22064 0.22738 + Eigenvalues --- 0.24349 0.24487 0.27146 0.27569 0.27699 + Eigenvalues --- 0.29038 0.30248 0.30439 0.31859 0.32713 + Eigenvalues --- 0.32846 0.32882 0.33164 0.33206 0.33491 + Eigenvalues --- 0.33670 0.33828 0.34133 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35716 0.35727 + Eigenvalues --- 0.35758 0.36625 0.38123 0.41079 0.42662 + Eigenvalues --- 0.45099 0.45743 0.47205 0.50680 0.52141 + Eigenvalues --- 0.54379 0.63009 0.79065 1.30154 2.86400 + Eigenvectors required to have negative eigenvalues: + R7 R15 R8 R11 D26 + 1 -0.41014 -0.38473 0.26234 -0.25738 0.23162 + R9 D24 D39 A2 D28 + 1 0.22679 0.19854 0.18701 0.15751 0.15322 + RFO step: Lambda0=2.900001399D-04 Lambda=-2.17617714D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.08645827 RMS(Int)= 0.01702054 + Iteration 2 RMS(Cart)= 0.05464151 RMS(Int)= 0.00113692 + Iteration 3 RMS(Cart)= 0.00153597 RMS(Int)= 0.00029460 + Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.00029460 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029460 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91625 -0.00176 0.00000 -0.00475 -0.00475 2.91150 + R2 2.06171 0.00008 0.00000 0.00066 0.00066 2.06237 + R3 2.78095 0.00048 0.00000 -0.00177 -0.00143 2.77952 + R4 2.89181 -0.00041 0.00000 -0.00087 -0.00070 2.89111 + R5 2.31632 -0.00003 0.00000 -0.00203 -0.00203 2.31429 + R6 2.40435 -0.00150 0.00000 0.00397 0.00397 2.40832 + R7 2.57870 0.00062 0.00000 -0.03991 -0.03991 2.53879 + R8 2.16449 -0.00199 0.00000 0.01688 0.01688 2.18137 + R9 2.50440 -0.00086 0.00000 0.01309 0.01309 2.51748 + R10 2.78892 -0.00015 0.00000 -0.00611 -0.00603 2.78289 + R11 2.60722 -0.00036 0.00000 -0.01519 -0.01519 2.59203 + R12 2.05088 0.00003 0.00000 0.00051 0.00051 2.05139 + R13 2.04716 0.00013 0.00000 0.00164 0.00164 2.04880 + R14 2.81016 0.00029 0.00000 0.00007 0.00007 2.81024 + R15 2.36477 -0.00109 0.00000 -0.02241 -0.02241 2.34236 + R16 2.63794 -0.00024 0.00000 0.00718 0.00718 2.64512 + R17 2.06056 0.00075 0.00000 0.00238 0.00238 2.06294 + R18 2.05686 -0.00014 0.00000 0.00085 0.00085 2.05772 + R19 2.88114 0.00068 0.00000 0.00498 0.00471 2.88585 + R20 2.05502 -0.00005 0.00000 0.00070 0.00070 2.05572 + R21 2.06190 0.00001 0.00000 -0.00156 -0.00156 2.06033 + R22 2.88167 -0.00002 0.00000 0.00286 0.00257 2.88424 + R23 2.05263 0.00004 0.00000 0.00080 0.00080 2.05344 + R24 2.06563 0.00000 0.00000 -0.00132 -0.00132 2.06431 + R25 2.63349 0.00015 0.00000 -0.00044 -0.00044 2.63305 + R26 2.63894 0.00004 0.00000 -0.00113 -0.00113 2.63781 + R27 2.62126 -0.00007 0.00000 -0.00091 -0.00091 2.62036 + R28 2.04260 0.00002 0.00000 -0.00014 -0.00014 2.04246 + R29 2.62546 0.00011 0.00000 0.00082 0.00082 2.62628 + R30 2.04447 0.00001 0.00000 -0.00020 -0.00020 2.04427 + R31 2.63175 -0.00006 0.00000 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36 H 5.618586 5.898273 6.885324 5.476738 4.524229 + 37 H 2.584752 2.907356 3.679471 3.156072 3.013913 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.095065 0.000000 + 8 C 2.730669 1.332194 0.000000 + 9 C 4.064844 2.384450 1.371641 0.000000 + 10 H 4.555778 2.644309 2.116278 1.084179 0.000000 + 11 O 4.705527 2.976322 2.450253 2.147271 2.508361 + 12 N 4.426809 2.732379 2.787406 2.905574 3.055520 + 13 C 3.030229 1.472642 2.473575 2.969648 2.655097 + 14 H 3.911468 2.121323 2.993927 3.188765 2.652943 + 15 H 3.546527 2.100258 2.632891 2.794971 2.318209 + 16 C 2.842808 2.361513 3.600436 4.385932 4.168565 + 17 H 3.886734 3.282226 4.520459 5.145284 4.746715 + 18 H 2.820057 2.852635 3.909305 4.721293 4.562089 + 19 C 2.170450 2.350315 3.633348 4.719932 4.787497 + 20 H 2.406558 3.286699 4.491394 5.663020 5.786966 + 21 C 5.173882 3.320763 3.678352 3.589149 3.293721 + 22 C 6.088161 4.054037 4.202691 3.662176 3.050754 + 23 C 7.025881 5.041255 5.382850 4.858551 4.076674 + 24 C 7.174869 5.390185 6.013511 5.764198 5.043516 + 25 C 6.422129 4.868184 5.660986 5.718298 5.196301 + 26 C 5.371824 3.831627 4.554187 4.749477 4.443259 + 27 H 6.288944 4.214886 4.027098 3.177811 2.580534 + 28 H 7.846635 5.814908 6.034458 5.315447 4.431711 + 29 H 8.081947 6.346130 7.012916 6.733940 5.941762 + 30 H 6.864215 5.545000 6.469331 6.662848 6.170282 + 31 H 4.991534 3.815844 4.640029 5.111540 4.997353 + 32 H 3.041614 2.797057 4.064136 5.035525 5.035464 + 33 C 5.123757 3.748919 2.507866 1.487115 2.212457 + 34 H 5.666423 4.372636 3.198035 2.141968 2.555392 + 35 H 4.949163 3.959131 2.629382 2.139596 3.098701 + 36 H 5.942706 4.394626 3.250326 2.123873 2.593467 + 37 H 2.623050 2.050768 1.085550 2.128636 3.079216 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.239525 0.000000 + 13 C 3.720956 3.341577 0.000000 + 14 H 3.451074 2.906390 1.091660 0.000000 + 15 H 4.093223 4.002981 1.088897 1.768400 0.000000 + 16 C 5.013192 4.418042 1.527124 2.177340 2.196750 + 17 H 5.617242 4.903120 2.176122 2.387226 2.760941 + 18 H 5.707508 5.271566 2.160833 3.034240 2.386392 + 19 C 4.894410 4.139933 2.398272 2.911375 3.323030 + 20 H 5.897900 5.149110 3.367059 3.948918 4.177101 + 21 C 2.283530 1.399736 3.313853 2.475912 3.972114 + 22 C 2.743561 2.436699 3.747578 2.814727 4.077188 + 23 C 4.126369 3.688184 4.391538 3.336677 4.676080 + 24 C 4.918951 4.162873 4.642471 3.555462 5.129895 + 25 C 4.677018 3.656545 4.310064 3.307235 5.055020 + 26 C 3.523568 2.388249 3.645307 2.772626 4.504435 + 27 H 2.460852 2.672664 4.062416 3.312585 4.173555 + 28 H 4.799940 4.569477 5.083028 4.084391 5.168047 + 29 H 5.981761 5.244427 5.463960 4.399251 5.882547 + 30 H 5.625071 4.523041 4.955910 4.040153 5.765637 + 31 H 3.825554 2.588468 3.881022 3.237850 4.874415 + 32 H 4.762900 3.793036 2.789734 2.896377 3.844022 + 33 C 2.787218 3.885777 4.439692 4.651946 4.145019 + 34 H 3.786247 4.836908 4.849613 5.131948 4.316512 + 35 H 3.138081 4.211419 4.928353 5.267168 4.742163 + 36 H 2.612081 3.821632 5.020272 5.009646 4.807441 + 37 H 2.864789 3.276397 3.407249 3.981543 3.618025 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087838 0.000000 + 18 H 1.090282 1.767956 0.000000 + 19 C 1.526273 2.190755 2.160763 0.000000 + 20 H 2.201547 2.711551 2.445944 1.086632 0.000000 + 21 C 4.338451 4.517882 5.306960 4.338048 5.385063 + 22 C 4.959987 5.034174 5.839399 5.321375 6.395939 + 23 C 5.394706 5.186702 6.292055 5.924834 6.952032 + 24 C 5.289681 4.869823 6.268878 5.707326 6.638152 + 25 C 4.724766 4.351090 5.787202 4.814956 5.681608 + 26 C 4.209345 4.153637 5.281397 4.033514 4.969300 + 27 H 5.450199 5.663982 6.211006 5.869392 6.955979 + 28 H 6.143544 5.903991 6.954322 6.828992 7.856805 + 29 H 5.977838 5.401727 6.915744 6.490535 7.357621 + 30 H 5.067446 4.547612 6.124108 5.043510 5.761070 + 31 H 4.176196 4.207383 5.241530 3.617392 4.433262 + 32 H 2.162518 2.435726 3.051111 1.092383 1.768989 + 33 C 5.826104 6.614965 6.063058 6.098090 6.988416 + 34 H 6.216494 6.979802 6.309968 6.688655 7.546320 + 35 H 6.178594 7.069595 6.359137 6.235044 7.032354 + 36 H 6.476255 7.175268 6.843752 6.713467 7.665544 + 37 H 4.298455 5.293835 4.513862 4.026649 4.728579 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393350 0.000000 + 23 C 2.393901 1.386632 0.000000 + 24 C 2.764215 2.409930 1.389768 0.000000 + 25 C 2.397260 2.791805 2.411243 1.392563 0.000000 + 26 C 1.395868 2.429236 2.785000 2.405540 1.383018 + 27 H 2.145335 1.080824 2.156979 3.397217 3.872396 + 28 H 3.375788 2.138585 1.081783 2.145674 3.391074 + 29 H 3.845863 3.387906 2.145234 1.081649 2.147507 + 30 H 3.379276 3.873385 3.391469 2.149632 1.081590 + 31 H 2.146068 3.402218 3.867837 3.396285 2.155258 + 32 H 3.817345 4.920584 5.436065 5.044614 3.989914 + 33 C 4.696677 4.610809 5.841348 6.904373 6.959266 + 34 H 5.495219 5.227431 6.330335 7.453202 7.640907 + 35 H 5.253085 5.393618 6.692162 7.672572 7.570784 + 36 H 4.552631 4.312258 5.546528 6.702940 6.856187 + 37 H 4.407669 5.065936 6.313425 6.915097 6.448192 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402696 0.000000 + 28 H 3.866769 2.483685 0.000000 + 29 H 3.383936 4.290849 2.470098 0.000000 + 30 H 2.136822 4.953959 4.284379 2.474897 0.000000 + 31 H 1.083051 4.283732 4.949615 4.290767 2.483131 + 32 H 3.232071 5.617079 6.416728 5.820163 4.115749 + 33 C 5.972604 3.856330 6.145962 7.864387 7.948568 + 34 H 6.764639 4.413092 6.490507 8.344256 8.639410 + 35 H 6.459082 4.716789 7.087800 8.675415 8.513586 + 36 H 5.913110 3.422664 5.777477 7.652049 7.888282 + 37 H 5.233411 4.855689 6.996567 7.942995 7.210047 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.681428 0.000000 + 33 C 6.339065 6.431892 0.000000 + 34 H 7.201456 7.122128 1.091921 0.000000 + 35 H 6.663418 6.617992 1.089329 1.771828 0.000000 + 36 H 6.364655 6.893126 1.093093 1.758651 1.768560 + 37 H 5.147053 4.494652 2.733790 3.484960 2.397469 + 36 37 + 36 H 0.000000 + 37 H 3.502763 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.229472 -0.762339 0.449154 + 2 6 0 2.498858 -0.948320 -1.056368 + 3 8 0 3.591292 -1.420405 -1.345408 + 4 8 0 1.553994 -0.694639 -1.873093 + 5 1 0 0.424197 -0.034332 -1.569010 + 6 1 0 3.177047 -0.499367 0.922454 + 7 7 0 1.224348 0.250681 0.805446 + 8 6 0 1.405420 1.538962 0.518592 + 9 6 0 0.444300 2.501284 0.696313 + 10 1 0 -0.434721 2.254140 1.280851 + 11 8 0 -0.330030 1.822100 -1.187803 + 12 7 0 -0.499114 0.598108 -1.286173 + 13 6 0 0.304499 -0.231797 1.849366 + 14 1 0 -0.697785 -0.380731 1.443206 + 15 1 0 0.245804 0.508367 2.645863 + 16 6 0 0.924775 -1.552165 2.301022 + 17 1 0 0.167094 -2.251451 2.647880 + 18 1 0 1.632023 -1.377324 3.112160 + 19 6 0 1.659487 -2.045219 1.057396 + 20 1 0 2.444985 -2.765436 1.269641 + 21 6 0 -1.675467 0.019083 -0.796086 + 22 6 0 -2.668108 0.788079 -0.192154 + 23 6 0 -3.791986 0.153196 0.314376 + 24 6 0 -3.925850 -1.226627 0.216270 + 25 6 0 -2.930444 -1.983883 -0.396072 + 26 6 0 -1.800505 -1.367158 -0.901666 + 27 1 0 -2.554857 1.861533 -0.136907 + 28 1 0 -4.569934 0.739576 0.784703 + 29 1 0 -4.807219 -1.713022 0.611964 + 30 1 0 -3.037220 -3.057153 -0.476858 + 31 1 0 -1.012671 -1.937224 -1.378469 + 32 1 0 0.954247 -2.496777 0.355945 + 33 6 0 0.665242 3.928604 0.342118 + 34 1 0 0.654368 4.565253 1.229165 + 35 1 0 1.614480 4.066833 -0.174094 + 36 1 0 -0.135944 4.276430 -0.315128 + 37 1 0 2.299264 1.772518 -0.051418 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4910573 0.3296324 0.2691878 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1530.5413699421 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1530.5386458342 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1530.5313036314 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45932 LenP2D= 93804. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.41D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999982 0.003143 0.002708 0.004349 Ang= 0.69 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20389347. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1280. + Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 1349 1245. + Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 1280. + Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2597 2521. + Error on total polarization charges = 0.04323 + SCF Done: E(RM062X) = -879.404152830 A.U. after 13 cycles + NFock= 13 Conv=0.84D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.61 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45932 LenP2D= 93804. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000681261 0.001974071 0.000732952 + 2 6 -0.001165377 -0.002944276 0.001374179 + 3 8 0.000231269 0.000932241 -0.000363711 + 4 8 0.000408960 0.002014947 -0.001808173 + 5 1 0.000701771 -0.002030536 0.000156194 + 6 1 0.000174133 -0.000425397 -0.000087729 + 7 7 0.000023219 -0.001255632 -0.000818000 + 8 6 -0.000939490 0.000456273 -0.000809871 + 9 6 0.001365401 -0.000388863 0.002433965 + 10 1 -0.000430040 -0.000032746 -0.000604647 + 11 8 -0.000401266 -0.000026916 -0.001075477 + 12 7 0.000587418 0.001537890 0.002484221 + 13 6 -0.000115298 0.000241346 -0.000494922 + 14 1 0.000003581 -0.000113187 -0.000085698 + 15 1 -0.000419413 0.000123748 0.000127647 + 16 6 -0.000375942 -0.000212564 0.000069336 + 17 1 0.000226218 -0.000012126 0.000326261 + 18 1 0.000117493 0.000262392 -0.000255984 + 19 6 -0.000245306 0.000076559 -0.000168791 + 20 1 -0.000159563 -0.000150192 -0.000089468 + 21 6 -0.000348597 -0.000239928 -0.000167404 + 22 6 -0.000021248 0.000022709 -0.000023639 + 23 6 0.000035820 0.000117286 -0.000072427 + 24 6 0.000072200 -0.000023588 -0.000112942 + 25 6 -0.000026931 -0.000049431 0.000096299 + 26 6 0.000240915 0.000160241 0.000067003 + 27 1 0.000105448 0.000031562 0.000056938 + 28 1 0.000004131 -0.000025889 0.000003252 + 29 1 0.000024048 -0.000001049 0.000015304 + 30 1 -0.000008831 0.000010267 0.000011060 + 31 1 0.000042991 -0.000037118 -0.000026605 + 32 1 -0.000095553 0.000188004 -0.000017532 + 33 6 -0.000639116 -0.000249978 -0.000748699 + 34 1 0.000159831 -0.000109103 -0.000054716 + 35 1 0.000022946 -0.000005969 -0.000108914 + 36 1 -0.000009540 0.000244234 0.000022112 + 37 1 0.000172457 -0.000059281 0.000018627 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002944276 RMS 0.000708332 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006027112 RMS 0.000658795 + Search for a saddle point. + Step number 55 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 24 25 26 27 30 + 38 39 40 41 42 + 43 44 45 46 52 + 54 55 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.16217 0.00127 0.00145 0.00191 0.00419 + Eigenvalues --- 0.00731 0.01359 0.01601 0.01696 0.01811 + Eigenvalues --- 0.01894 0.02001 0.02123 0.02258 0.02308 + Eigenvalues --- 0.02388 0.02407 0.02621 0.02858 0.02878 + Eigenvalues --- 0.02915 0.03016 0.03566 0.03896 0.04010 + Eigenvalues --- 0.04156 0.04330 0.04668 0.04904 0.05110 + Eigenvalues --- 0.05499 0.05548 0.05653 0.05917 0.06166 + Eigenvalues --- 0.06644 0.06843 0.07194 0.07448 0.08890 + Eigenvalues --- 0.09287 0.09571 0.10463 0.10682 0.10909 + Eigenvalues --- 0.11306 0.11933 0.12061 0.12333 0.12898 + Eigenvalues --- 0.13700 0.14464 0.14746 0.15505 0.15977 + Eigenvalues --- 0.17558 0.18127 0.18899 0.18941 0.19462 + Eigenvalues --- 0.20082 0.21153 0.21709 0.22070 0.22760 + Eigenvalues --- 0.24358 0.24382 0.27146 0.27562 0.27719 + Eigenvalues --- 0.29039 0.30245 0.30412 0.31858 0.32713 + Eigenvalues --- 0.32846 0.32882 0.33164 0.33207 0.33491 + Eigenvalues --- 0.33671 0.33829 0.34133 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35717 0.35727 + Eigenvalues --- 0.35758 0.36626 0.38107 0.41079 0.42666 + Eigenvalues --- 0.45101 0.45747 0.47210 0.50680 0.52143 + Eigenvalues --- 0.54372 0.63005 0.79064 1.30321 2.86447 + Eigenvectors required to have negative eigenvalues: + R7 R15 R8 R11 R9 + 1 0.41915 0.38348 -0.26745 0.25583 -0.22554 + D26 D24 D39 D28 A2 + 1 -0.22306 -0.21776 -0.18717 -0.16243 -0.15751 + RFO step: Lambda0=1.279629118D-07 Lambda=-5.21543293D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.02853912 RMS(Int)= 0.00074956 + Iteration 2 RMS(Cart)= 0.00656605 RMS(Int)= 0.00002465 + Iteration 3 RMS(Cart)= 0.00001099 RMS(Int)= 0.00002421 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002421 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91150 -0.00049 0.00000 0.00126 0.00126 2.91276 + R2 2.06237 -0.00001 0.00000 -0.00026 -0.00026 2.06211 + R3 2.77952 -0.00053 0.00000 0.00032 0.00034 2.77986 + R4 2.89111 -0.00000 0.00000 0.00007 0.00007 2.89118 + R5 2.31429 -0.00002 0.00000 0.00066 0.00066 2.31495 + R6 2.40832 -0.00073 0.00000 -0.00108 -0.00108 2.40724 + R7 2.53879 -0.00071 0.00000 0.01450 0.01450 2.55329 + R8 2.18137 0.00091 0.00000 -0.00535 -0.00535 2.17602 + R9 2.51748 -0.00020 0.00000 -0.00370 -0.00370 2.51378 + R10 2.78289 -0.00016 0.00000 0.00242 0.00243 2.78532 + R11 2.59203 -0.00054 0.00000 0.00402 0.00402 2.59604 + R12 2.05139 0.00011 0.00000 -0.00015 -0.00015 2.05124 + R13 2.04880 -0.00004 0.00000 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5.465700 4.534268 + 37 H 2.587816 2.904946 3.698636 3.102967 2.993249 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.098279 0.000000 + 8 C 2.737977 1.330237 0.000000 + 9 C 4.073567 2.381446 1.373768 0.000000 + 10 H 4.562332 2.642882 2.119641 1.083856 0.000000 + 11 O 4.691351 2.946049 2.418186 2.102201 2.462651 + 12 N 4.402793 2.691411 2.753237 2.865443 3.009151 + 13 C 3.029693 1.473929 2.472501 2.964185 2.649858 + 14 H 3.906870 2.122287 2.997764 3.190334 2.656100 + 15 H 3.554877 2.102659 2.631271 2.785039 2.306022 + 16 C 2.829779 2.359485 3.594759 4.378233 4.161867 + 17 H 3.874695 3.286611 4.520189 5.141317 4.742423 + 18 H 2.785133 2.836920 3.887767 4.703466 4.551015 + 19 C 2.169243 2.347088 3.629616 4.712168 4.777633 + 20 H 2.411332 3.288388 4.494451 5.663084 5.784390 + 21 C 5.154157 3.292146 3.656018 3.557270 3.251480 + 22 C 6.073547 4.033998 4.186649 3.634420 3.010032 + 23 C 7.014336 5.029004 5.373468 4.838866 4.047501 + 24 C 7.162978 5.379888 6.005669 5.746608 5.018055 + 25 C 6.406203 4.853268 5.649521 5.697851 5.168128 + 26 C 5.351447 3.807725 4.536310 4.723652 4.409203 + 27 H 6.274216 4.193193 4.008500 3.145841 2.533334 + 28 H 7.837418 5.805966 6.027797 5.299101 4.407276 + 29 H 8.071831 6.339491 7.007847 6.719391 5.920617 + 30 H 6.848397 5.532379 6.459359 6.644366 6.145135 + 31 H 4.968081 3.789519 4.620627 5.086256 4.965334 + 32 H 3.042582 2.782248 4.048017 5.010113 5.005353 + 33 C 5.136462 3.745819 2.508345 1.487443 2.212946 + 34 H 5.642630 4.354781 3.175452 2.142065 2.579260 + 35 H 4.976131 3.955826 2.630626 2.138588 3.098992 + 36 H 5.976807 4.405089 3.270463 2.125026 2.571034 + 37 H 2.635675 2.050175 1.085468 2.131681 3.082561 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.243000 0.000000 + 13 C 3.685759 3.293317 0.000000 + 14 H 3.425066 2.860770 1.091179 0.000000 + 15 H 4.045096 3.946534 1.088946 1.767956 0.000000 + 16 C 4.984449 4.379036 1.526404 2.174165 2.198829 + 17 H 5.602597 4.880954 2.177263 2.391464 2.755870 + 18 H 5.663684 5.220973 2.159403 3.035514 2.394010 + 19 C 4.867587 4.099942 2.392368 2.892078 3.324581 + 20 H 5.872606 5.108777 3.366865 3.930982 4.189468 + 21 C 2.286003 1.398480 3.269924 2.428692 3.916874 + 22 C 2.745460 2.435886 3.711494 2.783399 4.022545 + 23 C 4.128487 3.687366 4.364626 3.314856 4.630438 + 24 C 4.921920 4.162360 4.618330 3.531202 5.090502 + 25 C 4.679991 3.655727 4.280757 3.271506 5.014799 + 26 C 3.526468 2.387346 3.606140 2.724433 4.457445 + 27 H 2.461242 2.671911 4.026378 3.287624 4.116205 + 28 H 4.801617 4.568750 5.061190 4.071829 5.126071 + 29 H 5.984668 5.243880 5.445496 4.382068 5.849000 + 30 H 5.628093 4.522199 4.931022 4.007983 5.731609 + 31 H 3.828839 2.588164 3.842532 3.190072 4.831945 + 32 H 4.726639 3.744058 2.768800 2.856258 3.827183 + 33 C 2.744997 3.851615 4.435679 4.653503 4.138413 + 34 H 3.757166 4.811787 4.844416 5.147070 4.310353 + 35 H 3.057170 4.142852 4.930170 5.261767 4.754571 + 36 H 2.613499 3.823962 5.011135 5.004264 4.781464 + 37 H 2.842590 3.253896 3.407629 3.984512 3.619293 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087746 0.000000 + 18 H 1.090440 1.768860 0.000000 + 19 C 1.525863 2.193641 2.158692 0.000000 + 20 H 2.203444 2.707796 2.454415 1.086500 0.000000 + 21 C 4.305022 4.500300 5.267905 4.301220 5.345314 + 22 C 4.932134 5.018432 5.807116 5.291388 6.363670 + 23 C 5.374266 5.176760 6.271738 5.899244 6.921762 + 24 C 5.272565 4.864465 6.254871 5.682097 6.604690 + 25 C 4.703155 4.343944 5.767808 4.784190 5.640391 + 26 C 4.178679 4.139713 5.248906 3.995004 4.923145 + 27 H 5.420603 5.645156 6.173979 5.840153 6.926561 + 28 H 6.126353 5.895223 6.937913 6.806703 7.830646 + 29 H 5.965880 5.400405 6.909381 6.468949 7.326640 + 30 H 5.049913 4.544749 6.110485 5.014801 5.718311 + 31 H 4.144107 4.193488 5.206074 3.574562 4.380348 + 32 H 2.161485 2.446706 3.052159 1.092567 1.769305 + 33 C 5.819795 6.611408 6.046457 6.092106 6.991909 + 34 H 6.200143 6.970926 6.277006 6.667797 7.531322 + 35 H 6.181606 7.073092 6.359633 6.231480 7.042608 + 36 H 6.469710 7.168745 6.824873 6.719509 7.680687 + 37 H 4.294277 5.295088 4.490307 4.027513 4.736455 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393369 0.000000 + 23 C 2.394173 1.386697 0.000000 + 24 C 2.764967 2.410148 1.389716 0.000000 + 25 C 2.397590 2.791516 2.410803 1.392506 0.000000 + 26 C 1.395819 2.428724 2.784515 2.405629 1.383059 + 27 H 2.145129 1.080890 2.157204 3.397509 3.872192 + 28 H 3.376040 2.138696 1.081802 2.145424 3.390617 + 29 H 3.846587 3.388184 2.145380 1.081620 2.147520 + 30 H 3.379528 3.873129 3.391111 2.149529 1.081623 + 31 H 2.146140 3.401977 3.867466 3.396242 2.155066 + 32 H 3.768147 4.877120 5.396914 5.007734 3.948959 + 33 C 4.667393 4.583669 5.820115 6.885018 6.937929 + 34 H 5.485976 5.232804 6.346267 7.466145 7.642804 + 35 H 5.194112 5.340601 6.647651 7.629419 7.523588 + 36 H 4.540017 4.284225 5.514059 6.676959 6.839825 + 37 H 4.393700 5.056252 6.308445 6.911550 6.442006 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402221 0.000000 + 28 H 3.866305 2.484019 0.000000 + 29 H 3.384033 4.291243 2.470039 0.000000 + 30 H 2.136876 4.953791 4.283992 2.474858 0.000000 + 31 H 1.083155 4.283547 4.949265 4.290644 2.482732 + 32 H 3.181448 5.574574 6.380362 5.788014 4.080537 + 33 C 5.947587 3.824784 6.127118 7.847374 7.928722 + 34 H 6.755968 4.418862 6.515255 8.362492 8.640517 + 35 H 6.405658 4.660664 7.048122 8.636041 8.468287 + 36 H 5.904190 3.385759 5.737538 7.623181 7.874463 + 37 H 5.222513 4.843548 6.993288 7.941435 7.204900 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.627823 0.000000 + 33 C 6.314673 6.407067 0.000000 + 34 H 7.185345 7.089921 1.091948 0.000000 + 35 H 6.609668 6.587508 1.089480 1.770875 0.000000 + 36 H 6.364833 6.881640 1.092472 1.758866 1.768961 + 37 H 5.134716 4.486256 2.734983 3.447692 2.399071 + 36 37 + 36 H 0.000000 + 37 H 3.538520 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.221277 -0.764890 0.459084 + 2 6 0 2.519363 -0.934133 -1.043685 + 3 8 0 3.605665 -1.431799 -1.313783 + 4 8 0 1.613536 -0.615000 -1.880550 + 5 1 0 0.447374 -0.016234 -1.553228 + 6 1 0 3.161062 -0.512515 0.952919 + 7 7 0 1.210182 0.245853 0.805544 + 8 6 0 1.392521 1.534818 0.531954 + 9 6 0 0.419360 2.489699 0.700470 + 10 1 0 -0.467880 2.234519 1.268301 + 11 8 0 -0.313763 1.829894 -1.155989 + 12 7 0 -0.478513 0.602228 -1.259644 + 13 6 0 0.274065 -0.246044 1.832281 + 14 1 0 -0.717897 -0.406160 1.406787 + 15 1 0 0.191105 0.492576 2.628121 + 16 6 0 0.898335 -1.561718 2.289663 + 17 1 0 0.145237 -2.262876 2.642385 + 18 1 0 1.608510 -1.378968 3.096702 + 19 6 0 1.633788 -2.050220 1.045183 + 20 1 0 2.408413 -2.784024 1.250049 + 21 6 0 -1.659890 0.018649 -0.791106 + 22 6 0 -2.661339 0.781122 -0.193434 + 23 6 0 -3.791453 0.140868 0.292207 + 24 6 0 -3.923071 -1.238071 0.180341 + 25 6 0 -2.918535 -1.988869 -0.424873 + 26 6 0 -1.782485 -1.366701 -0.909795 + 27 1 0 -2.548785 1.853990 -0.125548 + 28 1 0 -4.576001 0.722337 0.757690 + 29 1 0 -4.808947 -1.728756 0.560281 + 30 1 0 -3.023107 -3.061519 -0.516493 + 31 1 0 -0.988235 -1.932320 -1.381458 + 32 1 0 0.925466 -2.481275 0.333724 + 33 6 0 0.635131 3.919188 0.350485 + 34 1 0 0.677080 4.545591 1.243911 + 35 1 0 1.559598 4.053037 -0.210239 + 36 1 0 -0.193652 4.282617 -0.261506 + 37 1 0 2.293073 1.776462 -0.023793 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4943331 0.3311571 0.2697382 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1533.7198658000 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1533.7171468915 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1533.7098197292 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45951 LenP2D= 93916. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.34D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999985 -0.003378 0.004028 -0.001368 Ang= -0.62 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20358075. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 108. + Iteration 1 A*A^-1 deviation from orthogonality is 5.43D-15 for 2367 1274. + Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 342. + Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1849 702. + Error on total polarization charges = 0.04353 + SCF Done: E(RM062X) = -879.404398133 A.U. after 12 cycles + NFock= 12 Conv=0.68D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45951 LenP2D= 93916. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000052747 -0.000048160 -0.000205129 + 2 6 -0.000413243 -0.000145973 0.000123111 + 3 8 0.000055821 -0.000021398 0.000125815 + 4 8 0.000454475 0.000194476 -0.000461307 + 5 1 -0.000332785 -0.000058648 0.000242119 + 6 1 -0.000053254 0.000016820 0.000049722 + 7 7 0.000198591 0.000991912 0.000176200 + 8 6 0.001114396 -0.000772274 0.000743160 + 9 6 -0.000478180 0.000115933 -0.000128219 + 10 1 0.000173484 0.000151387 0.000218165 + 11 8 -0.000511416 0.001152524 -0.000617825 + 12 7 -0.000061597 -0.001429669 -0.000285979 + 13 6 -0.000148997 -0.000026114 0.000208593 + 14 1 0.000326279 -0.000087714 0.000165803 + 15 1 -0.000052747 -0.000023499 -0.000003638 + 16 6 0.000056810 -0.000018356 0.000046583 + 17 1 0.000078332 -0.000009899 0.000104599 + 18 1 0.000045653 0.000062488 -0.000060386 + 19 6 -0.000094248 0.000003993 -0.000059611 + 20 1 -0.000050238 -0.000040445 0.000004291 + 21 6 -0.000027323 0.000253477 -0.000351759 + 22 6 0.000046019 -0.000051917 -0.000104027 + 23 6 -0.000039524 -0.000110132 0.000014592 + 24 6 -0.000078525 0.000034228 0.000083808 + 25 6 0.000051257 0.000041742 -0.000009971 + 26 6 -0.000129457 0.000030077 -0.000007173 + 27 1 -0.000023876 0.000007184 -0.000027222 + 28 1 -0.000010010 0.000004762 0.000002231 + 29 1 -0.000005688 0.000003873 -0.000005254 + 30 1 -0.000003444 -0.000011249 0.000005197 + 31 1 -0.000040818 -0.000007413 -0.000024847 + 32 1 0.000002734 0.000048368 0.000004414 + 33 6 0.000161435 -0.000112765 0.000009406 + 34 1 -0.000048106 -0.000055582 0.000042687 + 35 1 -0.000019171 -0.000022018 -0.000010591 + 36 1 -0.000042889 -0.000095305 0.000021858 + 37 1 -0.000047002 0.000035285 -0.000029413 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001429669 RMS 0.000290993 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.008432812 RMS 0.000975904 + Search for a saddle point. + Step number 56 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 21 23 24 25 26 + 27 28 30 32 37 + 38 39 40 41 42 + 43 44 45 46 48 + 49 51 52 55 56 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.16635 -0.00186 0.00160 0.00182 0.00431 + Eigenvalues --- 0.00766 0.01316 0.01531 0.01696 0.01808 + Eigenvalues --- 0.01895 0.01983 0.02117 0.02250 0.02310 + Eigenvalues --- 0.02389 0.02407 0.02622 0.02847 0.02881 + Eigenvalues --- 0.02913 0.02982 0.03566 0.03908 0.04011 + Eigenvalues --- 0.04196 0.04329 0.04665 0.04915 0.05121 + Eigenvalues --- 0.05509 0.05549 0.05654 0.05926 0.06166 + Eigenvalues --- 0.06655 0.06838 0.07181 0.07439 0.08946 + Eigenvalues --- 0.09310 0.09574 0.10464 0.10679 0.10910 + Eigenvalues --- 0.11306 0.11933 0.12061 0.12333 0.12895 + Eigenvalues --- 0.13698 0.14469 0.14742 0.15511 0.16008 + Eigenvalues --- 0.17559 0.18124 0.18899 0.18949 0.19489 + Eigenvalues --- 0.20099 0.21152 0.21714 0.22065 0.22755 + Eigenvalues --- 0.24350 0.24393 0.27131 0.27562 0.27724 + Eigenvalues --- 0.29042 0.30253 0.30408 0.31862 0.32713 + Eigenvalues --- 0.32846 0.32886 0.33164 0.33207 0.33491 + Eigenvalues --- 0.33671 0.33829 0.34133 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35716 0.35727 + Eigenvalues --- 0.35758 0.36626 0.38178 0.41079 0.42665 + Eigenvalues --- 0.45103 0.45747 0.47213 0.50680 0.52164 + Eigenvalues --- 0.54377 0.63007 0.79065 1.30698 2.88422 + Eigenvectors required to have negative eigenvalues: + R7 R15 R8 R11 D26 + 1 -0.39784 -0.38138 0.25683 -0.25409 0.23081 + R9 D24 D39 A2 D28 + 1 0.22524 0.22129 0.19127 0.15537 0.14536 + RFO step: Lambda0=4.752575750D-05 Lambda=-1.91089761D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.10866982 RMS(Int)= 0.00494360 + Iteration 2 RMS(Cart)= 0.00730625 RMS(Int)= 0.00044525 + Iteration 3 RMS(Cart)= 0.00002225 RMS(Int)= 0.00044487 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044487 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91276 0.00115 0.00000 0.00557 0.00557 2.91833 + R2 2.06211 -0.00003 0.00000 0.00001 0.00001 2.06212 + R3 2.77986 0.00003 0.00000 0.00120 0.00106 2.78092 + R4 2.89118 0.00011 0.00000 -0.00035 0.00016 2.89133 + R5 2.31495 0.00002 0.00000 0.00396 0.00396 2.31892 + R6 2.40724 0.00147 0.00000 -0.00596 -0.00596 2.40128 + R7 2.55329 0.00062 0.00000 0.07959 0.07959 2.63289 + R8 2.17602 0.00023 0.00000 -0.04288 -0.04288 2.13314 + R9 2.51378 -0.00091 0.00000 -0.00843 -0.00843 2.50535 + R10 2.78532 0.00022 0.00000 0.00294 0.00236 2.78768 + R11 2.59604 0.00022 0.00000 0.00894 0.00894 2.60498 + R12 2.05124 -0.00001 0.00000 0.00029 0.00029 2.05153 + R13 2.04819 -0.00003 0.00000 -0.00057 -0.00057 2.04762 + R14 2.81086 -0.00029 0.00000 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3.778052 3.149950 3.027384 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.091283 0.000000 + 8 C 2.683812 1.325773 0.000000 + 9 C 4.037920 2.384107 1.378497 0.000000 + 10 H 4.555930 2.653604 2.124001 1.083553 0.000000 + 11 O 4.659721 2.979060 2.438843 2.080963 2.464325 + 12 N 4.406750 2.737919 2.780675 2.850054 3.012139 + 13 C 3.062798 1.475179 2.481093 2.994596 2.693004 + 14 H 3.877359 2.123856 3.068578 3.335580 2.849677 + 15 H 3.668973 2.108678 2.627552 2.759158 2.247410 + 16 C 2.825202 2.341354 3.545375 4.360357 4.173113 + 17 H 3.865985 3.299126 4.507355 5.167433 4.799364 + 18 H 2.736375 2.747238 3.726127 4.576046 4.470314 + 19 C 2.163667 2.352979 3.621387 4.724613 4.808943 + 20 H 2.399506 3.287224 4.466112 5.657117 5.803302 + 21 C 5.204702 3.354008 3.687968 3.547552 3.261043 + 22 C 6.130784 4.099720 4.223136 3.633949 3.031869 + 23 C 7.096845 5.094211 5.407753 4.838728 4.065572 + 24 C 7.265399 5.442838 6.037272 5.742409 5.028366 + 25 C 6.507216 4.910628 5.676928 5.687926 5.171513 + 26 C 5.429375 3.864157 4.563631 4.711662 4.411596 + 27 H 6.313600 4.258247 4.049429 3.154812 2.569457 + 28 H 7.918991 5.869547 6.061529 5.302047 4.428227 + 29 H 8.185143 6.400787 7.038409 6.715808 5.930218 + 30 H 6.958933 5.582960 6.482867 6.632296 6.144734 + 31 H 5.041343 3.837402 4.644971 5.073326 4.965024 + 32 H 3.039373 2.808876 4.088687 5.067816 5.070178 + 33 C 5.072808 3.743934 2.508938 1.486388 2.208610 + 34 H 5.503142 4.308953 3.116133 2.140395 2.613363 + 35 H 4.928840 3.961856 2.648624 2.138089 3.094117 + 36 H 5.959224 4.436148 3.312173 2.121473 2.522879 + 37 H 2.539671 2.045661 1.085621 2.132271 3.083663 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.248496 0.000000 + 13 C 3.737842 3.347902 0.000000 + 14 H 3.563866 2.946563 1.090513 0.000000 + 15 H 3.998163 3.901329 1.087609 1.771765 0.000000 + 16 C 5.068467 4.516672 1.525064 2.161213 2.207529 + 17 H 5.773891 5.113845 2.184319 2.420446 2.728043 + 18 H 5.637892 5.270903 2.153921 3.041878 2.432355 + 19 C 4.972069 4.248942 2.375678 2.795493 3.340327 + 20 H 5.962140 5.251296 3.359336 3.841070 4.228505 + 21 C 2.287921 1.395199 3.354615 2.552833 3.870551 + 22 C 2.745830 2.433620 3.817886 2.999583 3.977459 + 23 C 4.129148 3.685195 4.471012 3.503952 4.585564 + 24 C 4.925008 4.161750 4.709923 3.631399 5.045595 + 25 C 4.683293 3.654320 4.352410 3.285327 4.969712 + 26 C 3.530737 2.386360 3.671353 2.731522 4.412499 + 27 H 2.461350 2.671594 4.135979 3.538688 4.079269 + 28 H 4.800482 4.566082 5.170196 4.283720 5.084132 + 29 H 5.987441 5.243223 5.533464 4.467476 5.806398 + 30 H 5.631424 4.520515 4.985767 3.962653 5.688709 + 31 H 3.835331 2.589181 3.883467 3.122638 4.794210 + 32 H 4.902654 3.958480 2.727298 2.710655 3.793432 + 33 C 2.709368 3.826435 4.462890 4.806798 4.117970 + 34 H 3.745272 4.805099 4.858133 5.322410 4.298332 + 35 H 2.926896 4.037955 4.966443 5.376430 4.783240 + 36 H 2.653883 3.858684 5.036055 5.167620 4.702622 + 37 H 2.858576 3.281287 3.410917 4.031555 3.631996 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087511 0.000000 + 18 H 1.091126 1.770863 0.000000 + 19 C 1.526167 2.201025 2.157268 0.000000 + 20 H 2.203775 2.695901 2.471315 1.086088 0.000000 + 21 C 4.519530 4.833888 5.415848 4.497647 5.546592 + 22 C 5.146003 5.353467 5.958207 5.475099 6.553827 + 23 C 5.623946 5.563378 6.488594 6.099214 7.142550 + 24 C 5.557583 5.304930 6.533766 5.905664 6.865251 + 25 C 4.994850 4.795270 6.053075 5.023263 5.921444 + 26 C 4.437916 4.536077 5.471317 4.228182 5.180056 + 27 H 5.595338 5.926473 6.269708 5.997989 7.082649 + 28 H 6.362072 6.259749 7.144837 6.994123 8.038909 + 29 H 6.256398 5.846139 7.216502 6.691177 7.596102 + 30 H 5.346575 5.002866 6.428149 5.256077 6.020417 + 31 H 4.384551 4.556380 5.417878 3.810635 4.647139 + 32 H 2.164003 2.475810 3.058108 1.092693 1.767861 + 33 C 5.781903 6.618499 5.878732 6.092885 6.965550 + 34 H 6.106441 6.921031 6.037198 6.603693 7.425401 + 35 H 6.157207 7.086330 6.219222 6.234649 7.022773 + 36 H 6.460842 7.211667 6.680095 6.774841 7.714422 + 37 H 4.227024 5.261696 4.296959 4.007297 4.687480 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393519 0.000000 + 23 C 2.395057 1.387030 0.000000 + 24 C 2.767768 2.411191 1.389448 0.000000 + 25 C 2.398992 2.790959 2.409363 1.392591 0.000000 + 26 C 1.396597 2.427889 2.783157 2.406103 1.382851 + 27 H 2.145640 1.080919 2.156781 3.397779 3.871666 + 28 H 3.376413 2.138366 1.081886 2.145080 3.389548 + 29 H 3.849352 3.389251 2.145579 1.081585 2.148215 + 30 H 3.380483 3.872633 3.390064 2.149645 1.081681 + 31 H 2.146993 3.401737 3.866287 3.396232 2.154212 + 32 H 4.013322 5.096533 5.612565 5.232475 4.197520 + 33 C 4.643038 4.562597 5.800448 6.864648 6.915287 + 34 H 5.507116 5.288796 6.413458 7.518763 7.671188 + 35 H 5.096660 5.247927 6.564009 7.548551 7.440053 + 36 H 4.535331 4.242338 5.454359 6.630034 6.817080 + 37 H 4.422947 5.085629 6.337658 6.942248 6.471975 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402157 0.000000 + 28 H 3.865035 2.482181 0.000000 + 29 H 3.384695 4.291263 2.470253 0.000000 + 30 H 2.136235 4.953320 4.283510 2.475939 0.000000 + 31 H 1.083312 4.284510 4.948168 4.290649 2.480614 + 32 H 3.456948 5.775698 6.580022 5.996284 4.313344 + 33 C 5.924584 3.807786 6.108721 7.827493 7.905662 + 34 H 6.768494 4.493367 6.599836 8.421726 8.662024 + 35 H 6.317647 4.567328 6.968620 8.558819 8.387467 + 36 H 5.903691 3.332396 5.656748 7.566444 7.855687 + 37 H 5.252880 4.873516 7.020412 7.971613 7.233412 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.921193 0.000000 + 33 C 6.293892 6.468619 0.000000 + 34 H 7.180791 7.096280 1.092437 0.000000 + 35 H 6.526223 6.637922 1.089382 1.772336 0.000000 + 36 H 6.386179 7.009948 1.091579 1.758537 1.769373 + 37 H 5.166006 4.529080 2.730224 3.350502 2.417789 + 36 37 + 36 H 0.000000 + 37 H 3.605659 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.294424 -0.657165 0.381107 + 2 6 0 2.490245 -0.886267 -1.133511 + 3 8 0 3.567550 -1.391795 -1.432964 + 4 8 0 1.550273 -0.592131 -1.936396 + 5 1 0 0.346033 0.002475 -1.565681 + 6 1 0 3.249143 -0.291412 0.762570 + 7 7 0 1.240267 0.289647 0.778478 + 8 6 0 1.344919 1.581322 0.498658 + 9 6 0 0.319897 2.486409 0.673014 + 10 1 0 -0.527436 2.202606 1.285852 + 11 8 0 -0.438634 1.821845 -1.147259 + 12 7 0 -0.569541 0.584884 -1.254656 + 13 6 0 0.381796 -0.271181 1.838975 + 14 1 0 -0.555193 -0.643606 1.423560 + 15 1 0 0.158972 0.495977 2.577019 + 16 6 0 1.222579 -1.427340 2.370201 + 17 1 0 0.621611 -2.175158 2.882340 + 18 1 0 1.974966 -1.047463 3.063137 + 19 6 0 1.897491 -1.946178 1.103517 + 20 1 0 2.759211 -2.580306 1.290358 + 21 6 0 -1.719684 -0.034892 -0.765135 + 22 6 0 -2.733296 0.694052 -0.146164 + 23 6 0 -3.829926 0.016941 0.366452 + 24 6 0 -3.918881 -1.365648 0.261099 + 25 6 0 -2.903790 -2.082934 -0.366915 + 26 6 0 -1.800668 -1.424510 -0.878655 + 27 1 0 -2.657900 1.770546 -0.084023 + 28 1 0 -4.621975 0.573684 0.849331 + 29 1 0 -4.778848 -1.884490 0.662455 + 30 1 0 -2.973673 -3.158789 -0.454585 + 31 1 0 -1.001061 -1.965471 -1.370137 + 32 1 0 1.182939 -2.504153 0.493552 + 33 6 0 0.459393 3.921281 0.311026 + 34 1 0 0.644150 4.536849 1.194406 + 35 1 0 1.274104 4.073262 -0.396009 + 36 1 0 -0.465287 4.279238 -0.145459 + 37 1 0 2.214646 1.867803 -0.084502 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4901988 0.3222779 0.2665991 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1526.1721978293 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1526.1694878979 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1526.1620321732 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45832 LenP2D= 93514. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.50D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999640 0.006310 -0.016888 -0.019870 Ang= 3.07 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20483307. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 730. + Iteration 1 A*A^-1 deviation from orthogonality is 4.68D-15 for 1908 677. + Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 105. + Iteration 1 A^-1*A deviation from orthogonality is 3.78D-13 for 836 778. + Error on total polarization charges = 0.04323 + SCF Done: E(RM062X) = -879.403974365 A.U. after 12 cycles + NFock= 12 Conv=0.90D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.68 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45832 LenP2D= 93514. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.002196477 -0.000243475 0.000027269 + 2 6 0.000264545 -0.000295572 -0.000850997 + 3 8 -0.000261385 -0.000429039 -0.000283671 + 4 8 0.000520987 0.000058938 0.002338396 + 5 1 -0.001309789 0.000772263 -0.000020866 + 6 1 -0.000130532 0.000165202 0.000409363 + 7 7 -0.000507391 0.000651472 -0.000672417 + 8 6 -0.002115607 -0.000574480 -0.002109884 + 9 6 -0.001739083 -0.000274862 -0.001447459 + 10 1 -0.000359978 -0.000564645 -0.000278780 + 11 8 0.002503362 0.000772518 0.002261889 + 12 7 0.000349492 0.000252190 -0.000138988 + 13 6 0.001102630 -0.000372568 -0.000404201 + 14 1 -0.001336309 0.000512058 -0.001105110 + 15 1 0.000407338 0.000129802 -0.000009672 + 16 6 0.000021672 0.000077839 -0.000294609 + 17 1 -0.000588237 0.000058352 -0.000451179 + 18 1 -0.000063609 -0.000341199 0.000267752 + 19 6 0.000086412 -0.000160124 0.000420170 + 20 1 0.000238970 0.000142154 -0.000149025 + 21 6 0.000652517 -0.000977765 0.001702301 + 22 6 -0.000122733 0.000052753 0.000360390 + 23 6 0.000085675 0.000215045 -0.000023835 + 24 6 0.000103266 -0.000128499 -0.000150054 + 25 6 -0.000282275 -0.000000173 0.000050921 + 26 6 0.000047246 -0.000231873 -0.000317593 + 27 1 0.000043873 -0.000046036 0.000096227 + 28 1 -0.000017589 0.000010150 -0.000060889 + 29 1 0.000005032 0.000005884 0.000003948 + 30 1 -0.000006680 0.000016651 -0.000040386 + 31 1 0.000130712 0.000060830 0.000257011 + 32 1 -0.000314679 0.000025324 0.000219980 + 33 6 -0.000148200 0.000907818 0.000636706 + 34 1 0.000042924 0.000157478 -0.000163650 + 35 1 0.000266039 -0.000052953 0.000227078 + 36 1 0.000186623 -0.000044108 -0.000190018 + 37 1 0.000048284 -0.000307350 -0.000116116 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002503362 RMS 0.000706592 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.028805529 RMS 0.003537847 + Search for a saddle point. + Step number 57 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 51 54 56 57 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.17878 0.00058 0.00221 0.00266 0.00444 + Eigenvalues --- 0.00781 0.01314 0.01555 0.01697 0.01808 + Eigenvalues --- 0.01898 0.01990 0.02123 0.02251 0.02317 + Eigenvalues --- 0.02389 0.02407 0.02624 0.02855 0.02882 + Eigenvalues --- 0.02914 0.03018 0.03581 0.03917 0.04013 + Eigenvalues --- 0.04248 0.04338 0.04670 0.04940 0.05166 + Eigenvalues --- 0.05518 0.05549 0.05654 0.05936 0.06166 + Eigenvalues --- 0.06650 0.06834 0.07179 0.07464 0.09005 + Eigenvalues --- 0.09386 0.09576 0.10465 0.10699 0.10912 + Eigenvalues --- 0.11307 0.11933 0.12061 0.12333 0.12894 + Eigenvalues --- 0.13700 0.14483 0.14753 0.15522 0.16038 + Eigenvalues --- 0.17563 0.18126 0.18903 0.18966 0.19534 + Eigenvalues --- 0.20196 0.21153 0.21743 0.22071 0.22810 + Eigenvalues --- 0.24387 0.24549 0.27236 0.27580 0.27722 + Eigenvalues --- 0.29069 0.30254 0.30474 0.31865 0.32713 + Eigenvalues --- 0.32848 0.32897 0.33165 0.33209 0.33492 + Eigenvalues --- 0.33670 0.33830 0.34134 0.34285 0.34421 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35717 0.35728 + Eigenvalues --- 0.35758 0.36626 0.38224 0.41078 0.42666 + Eigenvalues --- 0.45110 0.45754 0.47232 0.50681 0.52182 + Eigenvalues --- 0.54379 0.63033 0.79066 1.30877 2.88938 + Eigenvectors required to have negative eigenvalues: + R7 R15 R8 R11 D26 + 1 -0.40510 -0.37949 0.26009 -0.25192 0.23423 + R9 D24 D39 A2 D28 + 1 0.22445 0.21224 0.19031 0.14949 0.14721 + RFO step: Lambda0=1.593237247D-03 Lambda=-2.19350409D-03. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.05709248 RMS(Int)= 0.00116770 + Iteration 2 RMS(Cart)= 0.00175568 RMS(Int)= 0.00012159 + Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00012159 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012159 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91833 -0.00487 0.00000 -0.00523 -0.00523 2.91310 + R2 2.06212 0.00006 0.00000 0.00005 0.00005 2.06217 + R3 2.78092 0.00024 0.00000 0.00012 0.00008 2.78100 + R4 2.89133 -0.00046 0.00000 0.00058 0.00074 2.89207 + R5 2.31892 0.00003 0.00000 -0.00337 -0.00337 2.31555 + R6 2.40128 -0.00566 0.00000 0.00536 0.00536 2.40664 + R7 2.63289 -0.00030 0.00000 -0.07829 -0.07829 2.55460 + R8 2.13314 -0.00155 0.00000 0.04080 0.04080 2.17394 + R9 2.50535 -0.00010 0.00000 0.00762 0.00762 2.51297 + R10 2.78768 -0.00108 0.00000 -0.00208 -0.00225 2.78544 + R11 2.60498 0.00120 0.00000 -0.00821 -0.00821 2.59677 + R12 2.05153 0.00003 0.00000 -0.00013 -0.00013 2.05139 + R13 2.04762 0.00023 0.00000 0.00039 0.00039 2.04801 + R14 2.80887 0.00080 0.00000 0.00190 0.00190 2.81076 + R15 2.35932 0.00112 0.00000 -0.00876 -0.00876 2.35056 + R16 2.63654 0.00071 0.00000 0.00549 0.00549 2.64204 + R17 2.06077 0.00134 0.00000 0.00146 0.00146 2.06223 + R18 2.05528 0.00002 0.00000 0.00149 0.00149 2.05677 + R19 2.88195 0.00158 0.00000 0.00108 0.00102 2.88297 + R20 2.05510 0.00003 0.00000 0.00028 0.00028 2.05538 + R21 2.06193 -0.00002 0.00000 -0.00063 -0.00063 2.06130 + R22 2.88404 -0.00025 0.00000 -0.00119 -0.00108 2.88296 + R23 2.05241 0.00009 0.00000 0.00047 0.00047 2.05288 + R24 2.06489 0.00010 0.00000 0.00008 0.00008 2.06497 + R25 2.63337 0.00019 0.00000 -0.00008 -0.00008 2.63329 + R26 2.63919 0.00015 0.00000 -0.00115 -0.00115 2.63803 + R27 2.62111 -0.00019 0.00000 -0.00069 -0.00069 2.62041 + R28 2.04264 -0.00004 0.00000 -0.00005 -0.00005 2.04259 + R29 2.62568 0.00012 0.00000 0.00060 0.00060 2.62627 + R30 2.04447 -0.00001 0.00000 -0.00013 -0.00013 2.04434 + R31 2.63162 -0.00009 0.00000 -0.00034 -0.00034 2.63128 + R32 2.04390 -0.00001 0.00000 0.00006 0.00006 2.04396 + R33 2.61321 0.00013 0.00000 0.00051 0.00051 2.61372 + R34 2.04408 -0.00002 0.00000 -0.00011 -0.00011 2.04397 + R35 2.04716 -0.00006 0.00000 -0.00025 -0.00025 2.04691 + R36 2.06441 -0.00002 0.00000 -0.00018 -0.00018 2.06423 + R37 2.05863 0.00002 0.00000 0.00029 0.00029 2.05892 + R38 2.06279 -0.00011 0.00000 0.00032 0.00032 2.06310 + A1 1.85629 0.00256 0.00000 0.01193 0.01191 1.86820 + A2 2.03881 -0.00905 0.00000 -0.00979 -0.00973 2.02908 + A3 1.95087 0.00363 0.00000 -0.01107 -0.01098 1.93988 + A4 1.89303 0.00293 0.00000 0.00708 0.00715 1.90017 + A5 1.92229 -0.00107 0.00000 0.00461 0.00468 1.92697 + A6 1.80155 0.00108 0.00000 -0.00217 -0.00263 1.79891 + A7 1.99520 0.01298 0.00000 0.01579 0.01577 2.01097 + A8 2.08467 -0.02519 0.00000 -0.01177 -0.01179 2.07288 + A9 2.20258 0.01225 0.00000 -0.00437 -0.00438 2.19820 + A10 2.17735 -0.02881 0.00000 -0.00338 -0.00338 2.17397 + A11 2.10983 0.00228 0.00000 0.00783 0.00816 2.11799 + A12 1.94592 -0.00153 0.00000 0.00284 0.00208 1.94800 + 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2.939460 3.746851 3.131128 3.011732 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.096535 0.000000 + 8 C 2.714113 1.329807 0.000000 + 9 C 4.056000 2.382489 1.374154 0.000000 + 10 H 4.559044 2.646312 2.120385 1.083758 0.000000 + 11 O 4.676729 2.958711 2.432392 2.108533 2.469158 + 12 N 4.400370 2.704844 2.766747 2.867532 3.009505 + 13 C 3.046640 1.473991 2.475302 2.974315 2.664955 + 14 H 3.894252 2.121553 3.031704 3.259317 2.745063 + 15 H 3.613209 2.105557 2.624352 2.760410 2.266162 + 16 C 2.828331 2.352309 3.572279 4.366588 4.163097 + 17 H 3.871653 3.294853 4.516648 5.152193 4.765984 + 18 H 2.760341 2.794395 3.808577 4.635341 4.507006 + 19 C 2.167414 2.350865 3.629105 4.718757 4.790069 + 20 H 2.407610 3.289774 4.485185 5.661305 5.791906 + 21 C 5.174176 3.313254 3.670693 3.558916 3.251652 + 22 C 6.095765 4.056498 4.200509 3.636761 3.013168 + 23 C 7.049883 5.053464 5.387478 4.840981 4.049988 + 24 C 7.209882 5.405487 6.020990 5.748810 5.018991 + 25 C 6.454034 4.877696 5.665401 5.699900 5.167616 + 26 C 5.387015 3.829877 4.551910 4.725452 4.408118 + 27 H 6.286217 4.213621 4.021298 3.149558 2.540487 + 28 H 7.872147 5.829680 6.040487 5.301012 4.410680 + 29 H 8.124694 6.365371 7.023002 6.721515 5.921536 + 30 H 6.902797 5.555750 6.475112 6.646287 6.143974 + 31 H 5.001768 3.808137 4.635939 5.088220 4.963634 + 32 H 3.041431 2.792506 4.069342 5.037645 5.030610 + 33 C 5.107380 3.746016 2.508200 1.487391 2.211906 + 34 H 5.556294 4.326160 3.135410 2.142469 2.613224 + 35 H 4.963713 3.960786 2.640842 2.137754 3.096276 + 36 H 5.981888 4.428260 3.299464 2.124633 2.535485 + 37 H 2.591353 2.048827 1.085551 2.131450 3.082734 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.243861 0.000000 + 13 C 3.705645 3.308048 0.000000 + 14 H 3.481975 2.884821 1.091285 0.000000 + 15 H 4.016666 3.913606 1.088396 1.769731 0.000000 + 16 C 5.023368 4.437682 1.525601 2.168760 2.202364 + 17 H 5.684634 4.986835 2.180448 2.406114 2.740182 + 18 H 5.650605 5.238122 2.156606 3.040511 2.411924 + 19 C 4.915731 4.164519 2.383246 2.844547 3.332374 + 20 H 5.914185 5.170496 3.363545 3.887484 4.210620 + 21 C 2.285982 1.398106 3.296385 2.465142 3.880001 + 22 C 2.745813 2.436207 3.747529 2.866405 3.982399 + 23 C 4.128841 3.687472 4.403214 3.387935 4.593022 + 24 C 4.922557 4.162522 4.652870 3.563622 5.058111 + 25 C 4.680478 3.655574 4.307523 3.262968 4.985792 + 26 C 3.526797 2.386979 3.627614 2.708922 4.427057 + 27 H 2.462047 2.672972 4.062864 3.389340 4.077047 + 28 H 4.801866 4.568904 5.101385 4.158292 5.089249 + 29 H 5.985281 5.244041 5.480029 4.410561 5.819372 + 30 H 5.628471 4.521821 4.952852 3.975682 5.707368 + 31 H 3.829402 2.587880 3.853814 3.142236 4.807405 + 32 H 4.804609 3.836631 2.743927 2.779872 3.807278 + 33 C 2.748357 3.853260 4.445071 4.726532 4.116820 + 34 H 3.779276 4.827130 4.846820 5.238648 4.293138 + 35 H 2.987879 4.084901 4.947643 5.313019 4.767604 + 36 H 2.673654 3.874075 5.017224 5.078476 4.721906 + 37 H 2.855642 3.269694 3.407905 4.006956 3.621107 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087660 0.000000 + 18 H 1.090791 1.770282 0.000000 + 19 C 1.525595 2.197365 2.157254 0.000000 + 20 H 2.204525 2.702614 2.464278 1.086336 0.000000 + 21 C 4.397829 4.650870 5.330222 4.386932 5.433460 + 22 C 5.023187 5.167785 5.869070 5.370298 6.445871 + 23 C 5.483361 5.350679 6.366791 5.986571 7.018845 + 24 C 5.400911 5.066176 6.383067 5.782030 6.721648 + 25 C 4.836920 4.553604 5.901589 4.893128 5.768476 + 26 C 4.295884 4.322847 5.350830 4.100295 5.039150 + 27 H 5.491909 5.768181 6.207470 5.905994 6.992041 + 28 H 6.228287 6.057635 7.027370 6.887809 7.921522 + 29 H 6.097701 5.604744 7.052305 6.568902 7.448304 + 30 H 5.188741 4.759925 6.263070 5.126971 5.858300 + 31 H 4.253332 4.361582 5.303912 3.681957 4.501486 + 32 H 2.160825 2.460108 3.053965 1.092737 1.769386 + 33 C 5.799609 6.614115 5.959584 6.095096 6.982670 + 34 H 6.146496 6.943470 6.144290 6.628828 7.469818 + 35 H 6.174278 7.083558 6.298011 6.237862 7.041167 + 36 H 6.464383 7.187556 6.748030 6.758186 7.710583 + 37 H 4.263579 5.282468 4.395804 4.022154 4.718371 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393475 0.000000 + 23 C 2.394335 1.386663 0.000000 + 24 C 2.765522 2.410354 1.389763 0.000000 + 25 C 2.398012 2.791510 2.410572 1.392411 0.000000 + 26 C 1.395988 2.428597 2.784223 2.405642 1.383121 + 27 H 2.145377 1.080892 2.156937 3.397513 3.872182 + 28 H 3.376129 2.138566 1.081820 2.145423 3.390410 + 29 H 3.847140 3.388321 2.145415 1.081618 2.147603 + 30 H 3.379832 3.873122 3.390981 2.149498 1.081622 + 31 H 2.146342 3.401994 3.867203 3.396119 2.154923 + 32 H 3.873269 4.969527 5.487894 5.103902 4.057764 + 33 C 4.665645 4.579388 5.814924 6.881262 6.936084 + 34 H 5.517401 5.285884 6.405283 7.515759 7.677718 + 35 H 5.138819 5.284478 6.596730 7.582121 7.477469 + 36 H 4.559008 4.271683 5.486180 6.660300 6.844257 + 37 H 4.409638 5.069221 6.322042 6.928145 6.460844 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402297 0.000000 + 28 H 3.866031 2.483455 0.000000 + 29 H 3.384153 4.291075 2.469995 0.000000 + 30 H 2.136838 4.953776 4.283919 2.475108 0.000000 + 31 H 1.083178 4.283893 4.949019 4.290601 2.482321 + 32 H 3.302462 5.658105 6.463739 5.877151 4.184224 + 33 C 5.947021 3.820058 6.120327 7.843002 7.927397 + 34 H 6.780788 4.483474 6.584925 8.415864 8.670941 + 35 H 6.357432 4.600989 6.998295 8.590718 8.425009 + 36 H 5.926174 3.361766 5.691285 7.598223 7.882380 + 37 H 5.241574 4.853865 7.004717 7.957953 7.224666 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.758726 0.000000 + 33 C 6.316221 6.438801 0.000000 + 34 H 7.197753 7.088482 1.092344 0.000000 + 35 H 6.565188 6.610778 1.089533 1.770802 0.000000 + 36 H 6.402935 6.956905 1.091747 1.758689 1.769251 + 37 H 5.155479 4.510541 2.733958 3.382173 2.411932 + 36 37 + 36 H 0.000000 + 37 H 3.589328 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.255345 -0.713962 0.426290 + 2 6 0 2.503832 -0.920105 -1.081068 + 3 8 0 3.581768 -1.427246 -1.367965 + 4 8 0 1.580827 -0.610993 -1.902299 + 5 1 0 0.414387 -0.020630 -1.558279 + 6 1 0 3.204851 -0.406888 0.867859 + 7 7 0 1.222210 0.269940 0.787257 + 8 6 0 1.371333 1.562373 0.512002 + 9 6 0 0.377201 2.495186 0.684810 + 10 1 0 -0.497291 2.223999 1.264683 + 11 8 0 -0.369170 1.819048 -1.167670 + 12 7 0 -0.515813 0.587380 -1.260837 + 13 6 0 0.318083 -0.249594 1.829029 + 14 1 0 -0.651083 -0.513294 1.402321 + 15 1 0 0.165300 0.511128 2.592289 + 16 6 0 1.044395 -1.491821 2.335786 + 17 1 0 0.358857 -2.216473 2.769285 + 18 1 0 1.779428 -1.210293 3.090963 + 19 6 0 1.752402 -2.001046 1.084044 + 20 1 0 2.567262 -2.690700 1.285311 + 21 6 0 -1.684324 -0.009777 -0.778461 + 22 6 0 -2.690590 0.740856 -0.173687 + 23 6 0 -3.806779 0.086805 0.325486 + 24 6 0 -3.920806 -1.294230 0.219757 + 25 6 0 -2.912300 -2.033165 -0.393189 + 26 6 0 -1.789599 -1.397207 -0.891309 + 27 1 0 -2.593236 1.815566 -0.111641 + 28 1 0 -4.594451 0.659204 0.796935 + 29 1 0 -4.796159 -1.795448 0.610187 + 30 1 0 -3.003022 -3.107436 -0.480459 + 31 1 0 -0.992748 -1.953859 -1.369265 + 32 1 0 1.036468 -2.492134 0.420459 + 33 6 0 0.558588 3.928276 0.330291 + 34 1 0 0.706080 4.543251 1.220946 + 35 1 0 1.414424 4.065032 -0.329954 + 36 1 0 -0.332217 4.302505 -0.177971 + 37 1 0 2.260279 1.823226 -0.053817 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4916233 0.3275691 0.2685116 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1530.4340067668 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1530.4312927995 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1530.4239137863 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45902 LenP2D= 93762. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.39D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999894 -0.001730 0.009225 0.011105 Ang= -1.67 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20561772. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 925. + Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1385 749. + Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 925. + Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1058 953. + Error on total polarization charges = 0.04341 + SCF Done: E(RM062X) = -879.404326510 A.U. after 12 cycles + NFock= 12 Conv=0.55D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.63 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45902 LenP2D= 93762. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000687269 0.000117594 -0.000083221 + 2 6 -0.000060773 0.000188538 -0.000202239 + 3 8 -0.000098392 -0.000246191 0.000054545 + 4 8 0.000318973 -0.000093750 0.000282236 + 5 1 -0.000146548 0.000105300 -0.000090965 + 6 1 -0.000084440 0.000053909 0.000175196 + 7 7 0.000022436 0.000013303 0.000226997 + 8 6 -0.000354016 -0.000220130 -0.000572526 + 9 6 -0.000406154 -0.000023503 -0.000331390 + 10 1 0.000095434 -0.000042269 0.000145692 + 11 8 0.000320571 0.000129323 0.000242989 + 12 7 -0.000128574 0.000025484 0.000057579 + 13 6 -0.000151693 -0.000231342 0.000073990 + 14 1 -0.000170368 0.000096877 0.000071802 + 15 1 0.000219143 0.000004876 0.000019012 + 16 6 0.000162569 0.000246995 -0.000134572 + 17 1 -0.000180953 0.000042290 -0.000176083 + 18 1 -0.000042858 -0.000122596 0.000149136 + 19 6 -0.000265629 0.000047174 -0.000054006 + 20 1 0.000059439 0.000058434 -0.000035350 + 21 6 0.000062185 -0.000082043 0.000066350 + 22 6 0.000053837 -0.000042613 0.000085435 + 23 6 0.000014287 0.000009370 0.000008088 + 24 6 -0.000003890 -0.000012585 -0.000006345 + 25 6 -0.000026086 0.000028482 -0.000015470 + 26 6 0.000029383 -0.000007159 -0.000008569 + 27 1 0.000028713 0.000018605 0.000005017 + 28 1 -0.000008646 0.000003371 -0.000016679 + 29 1 -0.000003112 0.000000650 -0.000004340 + 30 1 -0.000000187 -0.000002318 0.000002683 + 31 1 0.000031496 0.000006292 0.000045899 + 32 1 -0.000017465 -0.000082261 0.000002565 + 33 6 0.000063720 0.000043867 0.000082435 + 34 1 -0.000126043 0.000022141 -0.000003128 + 35 1 0.000091342 0.000023993 0.000125057 + 36 1 0.000055352 -0.000062778 -0.000133747 + 37 1 -0.000040324 -0.000015330 -0.000054073 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000687269 RMS 0.000152224 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003587737 RMS 0.000435430 + Search for a saddle point. + Step number 58 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 21 23 24 25 28 + 29 35 38 40 41 + 42 43 44 45 46 + 48 49 50 51 54 + 56 57 58 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.17504 0.00089 0.00229 0.00347 0.00365 + Eigenvalues --- 0.00799 0.01314 0.01587 0.01698 0.01812 + Eigenvalues --- 0.01900 0.02003 0.02122 0.02250 0.02330 + Eigenvalues --- 0.02391 0.02414 0.02630 0.02873 0.02901 + Eigenvalues --- 0.02930 0.03002 0.03601 0.03927 0.04014 + Eigenvalues --- 0.04298 0.04356 0.04676 0.04971 0.05132 + Eigenvalues --- 0.05530 0.05563 0.05657 0.05947 0.06166 + Eigenvalues --- 0.06676 0.06805 0.07180 0.07463 0.09004 + Eigenvalues --- 0.09401 0.09577 0.10465 0.10683 0.10913 + Eigenvalues --- 0.11306 0.11934 0.12061 0.12333 0.12889 + Eigenvalues --- 0.13696 0.14487 0.14745 0.15519 0.16040 + Eigenvalues --- 0.17560 0.18126 0.18900 0.18958 0.19550 + Eigenvalues --- 0.20192 0.21156 0.21728 0.22076 0.22804 + Eigenvalues --- 0.24368 0.24480 0.27193 0.27578 0.27743 + Eigenvalues --- 0.29060 0.30253 0.30454 0.31863 0.32713 + Eigenvalues --- 0.32847 0.32891 0.33165 0.33208 0.33492 + Eigenvalues --- 0.33670 0.33830 0.34134 0.34285 0.34421 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35717 0.35728 + Eigenvalues --- 0.35758 0.36626 0.38204 0.41079 0.42666 + Eigenvalues --- 0.45110 0.45754 0.47234 0.50681 0.52173 + Eigenvalues --- 0.54380 0.63018 0.79066 1.30979 2.89575 + Eigenvectors required to have negative eigenvalues: + R7 R15 R8 R11 D26 + 1 -0.40235 -0.38064 0.26174 -0.25345 0.23548 + R9 D24 D39 A2 D28 + 1 0.22509 0.21700 0.19129 0.15065 0.14999 + RFO step: Lambda0=2.866444901D-05 Lambda=-2.64079530D-04. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.04908139 RMS(Int)= 0.00204204 + Iteration 2 RMS(Cart)= 0.00275353 RMS(Int)= 0.00003788 + Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00003759 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003759 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91310 -0.00050 0.00000 -0.00027 -0.00027 2.91283 + R2 2.06217 -0.00000 0.00000 0.00003 0.00003 2.06220 + R3 2.78100 0.00013 0.00000 0.00013 0.00012 2.78112 + R4 2.89207 -0.00006 0.00000 -0.00084 -0.00081 2.89126 + R5 2.31555 -0.00000 0.00000 0.00012 0.00012 2.31568 + R6 2.40664 -0.00080 0.00000 -0.00094 -0.00094 2.40570 + R7 2.55460 0.00004 0.00000 0.00305 0.00305 2.55765 + R8 2.17394 -0.00008 0.00000 0.00139 0.00139 2.17533 + R9 2.51297 -0.00012 0.00000 -0.00031 -0.00031 2.51266 + R10 2.78544 0.00009 0.00000 0.00083 0.00079 2.78622 + R11 2.59677 0.00012 0.00000 -0.00090 -0.00090 2.59587 + R12 2.05139 -0.00000 0.00000 -0.00016 -0.00016 2.05123 + R13 2.04801 0.00003 0.00000 0.00015 0.00015 2.04816 + R14 2.81076 0.00000 0.00000 -0.00122 -0.00122 2.80955 + R15 2.35056 0.00017 0.00000 -0.00192 -0.00192 2.34863 + R16 2.64204 -0.00001 0.00000 -0.00003 -0.00003 2.64201 + R17 2.06223 0.00010 0.00000 -0.00080 -0.00080 2.06143 + R18 2.05677 -0.00001 0.00000 0.00066 0.00066 2.05743 + R19 2.88297 -0.00008 0.00000 0.00000 -0.00001 2.88296 + R20 2.05538 -0.00001 0.00000 0.00017 0.00017 2.05555 + R21 2.06130 0.00002 0.00000 -0.00035 -0.00035 2.06094 + R22 2.88296 -0.00004 0.00000 -0.00043 -0.00040 2.88256 + R23 2.05288 0.00001 0.00000 0.00012 0.00012 2.05299 + R24 2.06497 0.00006 0.00000 -0.00009 -0.00009 2.06488 + R25 2.63329 -0.00002 0.00000 -0.00031 -0.00031 2.63298 + R26 2.63803 -0.00002 0.00000 -0.00066 -0.00066 2.63738 + R27 2.62041 -0.00001 0.00000 0.00017 0.00017 2.62059 + R28 2.04259 0.00002 0.00000 0.00013 0.00013 2.04272 + R29 2.62627 -0.00000 0.00000 -0.00024 -0.00024 2.62603 + R30 2.04434 0.00000 0.00000 -0.00001 -0.00001 2.04434 + R31 2.63128 0.00000 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4.945187 4.433262 + 36 H 5.629523 5.926332 6.970339 5.425972 4.507827 + 37 H 2.587164 2.923789 3.756311 3.082532 2.991654 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.096815 0.000000 + 8 C 2.728614 1.329644 0.000000 + 9 C 4.066436 2.380747 1.373678 0.000000 + 10 H 4.559647 2.642727 2.119521 1.083837 0.000000 + 11 O 4.697548 2.965482 2.437890 2.117097 2.479452 + 12 N 4.408304 2.709727 2.767058 2.874664 3.023822 + 13 C 3.036468 1.474407 2.474084 2.967359 2.653702 + 14 H 3.902060 2.123234 3.012145 3.217120 2.690202 + 15 H 3.578178 2.104098 2.629558 2.775558 2.288668 + 16 C 2.829175 2.356485 3.586459 4.373221 4.160466 + 17 H 3.873963 3.288700 4.518127 5.143293 4.747663 + 18 H 2.776235 2.821809 3.860292 4.680078 4.535059 + 19 C 2.169722 2.348536 3.629451 4.713484 4.780172 + 20 H 2.409766 3.287991 4.490215 5.660811 5.784583 + 21 C 5.157350 3.301626 3.663022 3.563337 3.264241 + 22 C 6.071840 4.035232 4.188587 3.637060 3.017841 + 23 C 7.008582 5.022941 5.369663 4.836846 4.048757 + 24 C 7.156681 5.372330 6.000343 5.743582 5.018874 + 25 C 6.403076 4.850034 5.646728 5.696681 5.172162 + 26 C 5.353364 3.812953 4.539135 4.726338 4.418115 + 27 H 6.272700 4.195828 4.012329 3.150220 2.542136 + 28 H 7.829274 5.796844 6.021784 5.295111 4.404816 + 29 H 8.063062 6.328472 6.999926 6.714421 5.918724 + 30 H 6.844599 5.527830 6.455316 6.642314 6.148241 + 31 H 4.973847 3.799840 4.626344 5.090690 4.976019 + 32 H 3.043524 2.789067 4.058197 5.021444 5.015597 + 33 C 5.125943 3.744746 2.508075 1.486747 2.211403 + 34 H 5.650511 4.360449 3.184332 2.141257 2.567066 + 35 H 4.957885 3.955484 2.630101 2.138875 3.098264 + 36 H 5.955630 4.397141 3.262199 2.123342 2.578004 + 37 H 2.620034 2.049870 1.085465 2.131121 3.082119 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.242844 0.000000 + 13 C 3.707514 3.316057 0.000000 + 14 H 3.459684 2.888615 1.090861 0.000000 + 15 H 4.049713 3.952157 1.088746 1.768700 0.000000 + 16 C 5.012240 4.415809 1.525594 2.169937 2.199968 + 17 H 5.644011 4.934475 2.176053 2.391512 2.747560 + 18 H 5.675140 5.243707 2.159606 3.037108 2.402870 + 19 C 4.895729 4.132877 2.388420 2.871519 3.327754 + 20 H 5.897813 5.139188 3.364574 3.911781 4.197054 + 21 C 2.285051 1.398092 3.287072 2.452191 3.914350 + 22 C 2.743638 2.435165 3.718066 2.806437 4.005753 + 23 C 4.126705 3.686840 4.360980 3.321851 4.603713 + 24 C 4.920561 4.162120 4.612725 3.523966 5.066143 + 25 C 4.678915 3.655466 4.281828 3.261255 5.001271 + 26 C 3.525830 2.387249 3.618600 2.727107 4.454869 + 27 H 2.459018 2.671057 4.033743 3.318006 4.099064 + 28 H 4.799506 4.568070 5.052738 4.078442 5.092654 + 29 H 5.983224 5.243623 5.434644 4.368667 5.819964 + 30 H 5.627205 4.522026 4.930037 3.989793 5.719402 + 31 H 3.829340 2.588888 3.859986 3.190189 4.838239 + 32 H 4.765753 3.788091 2.761937 2.827895 3.822503 + 33 C 2.750899 3.853974 4.438074 4.680838 4.129380 + 34 H 3.758044 4.811313 4.847968 5.172072 4.303480 + 35 H 3.080671 4.159898 4.930852 5.287889 4.743564 + 36 H 2.596232 3.807841 5.013743 5.033348 4.773505 + 37 H 2.857191 3.261948 3.408842 3.994554 3.621577 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087751 0.000000 + 18 H 1.090604 1.769716 0.000000 + 19 C 1.525386 2.194713 2.157861 0.000000 + 20 H 2.202799 2.706213 2.455817 1.086398 0.000000 + 21 C 4.343259 4.559635 5.297256 4.327816 5.371999 + 22 C 4.956395 5.061749 5.824639 5.305561 6.378911 + 23 C 5.392319 5.214539 6.288669 5.904900 6.930459 + 24 C 5.294775 4.909888 6.280483 5.687286 6.614813 + 25 C 4.737293 4.405898 5.804354 4.798349 5.660089 + 26 C 4.222544 4.209983 5.288327 4.022406 4.953234 + 27 H 5.439277 5.679722 6.182967 5.853211 6.939505 + 28 H 6.136114 5.921505 6.946930 6.806810 7.833529 + 29 H 5.982153 5.437757 6.932636 6.468156 7.331497 + 30 H 5.084409 4.607931 6.151448 5.027323 5.738250 + 31 H 4.195621 4.270756 5.252452 3.612801 4.421222 + 32 H 2.163105 2.452827 3.053894 1.092689 1.768410 + 33 C 5.811559 6.610153 6.016452 6.092399 6.987404 + 34 H 6.192396 6.963854 6.250995 6.672632 7.533608 + 35 H 6.168456 7.068056 6.317940 6.231970 7.035718 + 36 H 6.465036 7.175569 6.800913 6.715265 7.671612 + 37 H 4.283886 5.290872 4.458114 4.026790 4.730279 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393312 0.000000 + 23 C 2.394362 1.386755 0.000000 + 24 C 2.765246 2.410109 1.389635 0.000000 + 25 C 2.397494 2.791104 2.410554 1.392525 0.000000 + 26 C 1.395639 2.428358 2.784437 2.405821 1.383085 + 27 H 2.145043 1.080959 2.157250 3.397495 3.871858 + 28 H 3.376184 2.138766 1.081817 2.145377 3.390457 + 29 H 3.846864 3.388196 2.145361 1.081619 2.147651 + 30 H 3.379395 3.872733 3.390865 2.149462 1.081637 + 31 H 2.146236 3.401841 3.867396 3.396213 2.154807 + 32 H 3.801438 4.896054 5.403712 5.010356 3.960528 + 33 C 4.669381 4.585024 5.819006 6.882734 6.935924 + 34 H 5.480191 5.219376 6.327950 7.449574 7.631482 + 35 H 5.208829 5.354019 6.657401 7.637703 7.532467 + 36 H 4.532008 4.284765 5.517630 6.676873 6.833910 + 37 H 4.396498 5.056100 6.303755 6.904959 6.436759 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.401908 0.000000 + 28 H 3.866243 2.484029 0.000000 + 29 H 3.384252 4.291276 2.470069 0.000000 + 30 H 2.136871 4.953476 4.283849 2.474913 0.000000 + 31 H 1.083153 4.283531 4.949211 4.290567 2.482264 + 32 H 3.213257 5.594320 6.381831 5.782487 4.086870 + 33 C 5.947354 3.827878 6.125316 7.844038 7.925955 + 34 H 6.749957 4.403777 6.492362 8.343293 8.629704 + 35 H 6.417135 4.676081 7.056476 8.642668 8.475940 + 36 H 5.894336 3.390695 5.745921 7.624900 7.867266 + 37 H 5.221563 4.845641 6.987273 7.932713 7.198290 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.675178 0.000000 + 33 C 6.315135 6.419740 0.000000 + 34 H 7.184098 7.102602 1.091914 0.000000 + 35 H 6.621711 6.606151 1.089314 1.771442 0.000000 + 36 H 6.351404 6.889136 1.092699 1.758737 1.768866 + 37 H 5.135869 4.497906 2.734610 3.463096 2.398420 + 36 37 + 36 H 0.000000 + 37 H 3.524316 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.228648 -0.741275 0.447525 + 2 6 0 2.507875 -0.928729 -1.056741 + 3 8 0 3.568147 -1.482119 -1.323564 + 4 8 0 1.621534 -0.567390 -1.896068 + 5 1 0 0.439370 0.003693 -1.567166 + 6 1 0 3.173413 -0.468424 0.920641 + 7 7 0 1.211048 0.260853 0.802695 + 8 6 0 1.380587 1.550730 0.528057 + 9 6 0 0.399243 2.496537 0.699533 + 10 1 0 -0.481234 2.234986 1.274906 + 11 8 0 -0.346622 1.836247 -1.168569 + 12 7 0 -0.495966 0.606847 -1.273121 + 13 6 0 0.286788 -0.242569 1.835258 + 14 1 0 -0.697712 -0.443068 1.410360 + 15 1 0 0.178464 0.504591 2.619723 + 16 6 0 0.949829 -1.532190 2.309275 + 17 1 0 0.219587 -2.241709 2.692072 + 18 1 0 1.672437 -1.315866 3.096967 + 19 6 0 1.671161 -2.027761 1.059918 + 20 1 0 2.461509 -2.745125 1.262404 + 21 6 0 -1.666151 0.008097 -0.796858 + 22 6 0 -2.669681 0.756925 -0.185710 + 23 6 0 -3.785476 0.101941 0.313377 + 24 6 0 -3.900868 -1.278401 0.201913 + 25 6 0 -2.894326 -2.015520 -0.416677 + 26 6 0 -1.772372 -1.378471 -0.914987 + 27 1 0 -2.569572 1.831060 -0.117266 + 28 1 0 -4.571117 0.672927 0.789896 + 29 1 0 -4.775373 -1.780775 0.592760 + 30 1 0 -2.986041 -3.089413 -0.507673 + 31 1 0 -0.976725 -1.934034 -1.396146 + 32 1 0 0.959917 -2.482352 0.366053 + 33 6 0 0.599361 3.927230 0.348122 + 34 1 0 0.611265 4.557705 1.239545 + 35 1 0 1.532172 4.075037 -0.194668 + 36 1 0 -0.223358 4.273373 -0.282202 + 37 1 0 2.275250 1.800322 -0.033651 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4904780 0.3314624 0.2701330 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.4971863594 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.4944620077 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.4871346877 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45959 LenP2D= 93900. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.38D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999971 -0.003096 0.005188 0.004626 Ang= -0.87 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20295603. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 761. + Iteration 1 A*A^-1 deviation from orthogonality is 6.33D-15 for 1931 667. + Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 761. + Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2591 2538. + Error on total polarization charges = 0.04353 + SCF Done: E(RM062X) = -879.404412401 A.U. after 12 cycles + NFock= 12 Conv=0.59D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45959 LenP2D= 93900. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000475422 0.000523252 -0.000222503 + 2 6 0.000032566 -0.000857618 0.000250575 + 3 8 0.000247949 0.000350216 -0.000225852 + 4 8 -0.000411703 0.000295669 0.000135563 + 5 1 -0.000038358 0.000169590 0.000022327 + 6 1 0.000042139 -0.000221455 0.000126692 + 7 7 0.000089210 -0.000682025 -0.000029998 + 8 6 -0.000474807 0.000288956 -0.000405586 + 9 6 0.000074288 0.000210270 0.000139342 + 10 1 -0.000112406 -0.000069696 -0.000187353 + 11 8 0.000334028 -0.000290153 0.000438871 + 12 7 0.000327831 -0.000008744 -0.000149395 + 13 6 0.000436589 0.000229837 -0.000103003 + 14 1 -0.000237596 0.000098875 -0.000264408 + 15 1 -0.000008207 0.000009786 -0.000011543 + 16 6 -0.000249646 -0.000284067 0.000043581 + 17 1 0.000145026 -0.000099148 0.000102111 + 18 1 -0.000071307 0.000093643 -0.000035110 + 19 6 0.000504063 -0.000136493 0.000244521 + 20 1 -0.000033386 -0.000064705 -0.000019809 + 21 6 0.000116950 -0.000032411 0.000279809 + 22 6 -0.000122451 0.000129505 -0.000001071 + 23 6 0.000004626 0.000044718 -0.000030960 + 24 6 0.000016869 -0.000006469 -0.000020484 + 25 6 0.000013316 -0.000059519 -0.000006703 + 26 6 -0.000075440 -0.000175339 -0.000069798 + 27 1 -0.000037001 -0.000045138 -0.000014918 + 28 1 0.000001022 0.000008085 -0.000024515 + 29 1 -0.000005073 0.000001346 -0.000014051 + 30 1 0.000011915 0.000006785 -0.000009078 + 31 1 0.000017465 0.000009475 -0.000024646 + 32 1 -0.000151595 0.000197921 0.000062264 + 33 6 -0.000100131 0.000274024 0.000031722 + 34 1 0.000091431 0.000040244 -0.000030392 + 35 1 0.000024229 -0.000006627 -0.000078744 + 36 1 0.000009070 0.000090893 0.000010743 + 37 1 0.000063949 -0.000033484 0.000091799 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000857618 RMS 0.000208933 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003064820 RMS 0.000405335 + Search for a saddle point. + Step number 59 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 17 21 23 24 25 + 27 28 35 37 38 + 39 40 41 42 43 + 44 45 46 48 49 + 51 52 53 55 56 + 58 59 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.17158 0.00058 0.00148 0.00225 0.00449 + Eigenvalues --- 0.00607 0.01270 0.01666 0.01697 0.01820 + Eigenvalues --- 0.01899 0.02004 0.02123 0.02238 0.02334 + Eigenvalues --- 0.02391 0.02420 0.02623 0.02877 0.02904 + Eigenvalues --- 0.02939 0.03063 0.03594 0.03930 0.04012 + Eigenvalues --- 0.04267 0.04337 0.04670 0.04960 0.05166 + Eigenvalues --- 0.05518 0.05552 0.05657 0.05937 0.06167 + Eigenvalues --- 0.06529 0.06849 0.07177 0.07453 0.08970 + Eigenvalues --- 0.09288 0.09568 0.10464 0.10684 0.10909 + Eigenvalues --- 0.11306 0.11932 0.12061 0.12333 0.12878 + Eigenvalues --- 0.13694 0.14464 0.14741 0.15517 0.16021 + Eigenvalues --- 0.17565 0.18125 0.18904 0.18972 0.19531 + Eigenvalues --- 0.20166 0.21155 0.21667 0.22074 0.22795 + Eigenvalues --- 0.24369 0.24422 0.27142 0.27566 0.27737 + Eigenvalues --- 0.29050 0.30237 0.30428 0.31861 0.32713 + Eigenvalues --- 0.32847 0.32890 0.33164 0.33209 0.33491 + Eigenvalues --- 0.33673 0.33829 0.34133 0.34283 0.34421 + Eigenvalues --- 0.35423 0.35526 0.35570 0.35717 0.35728 + Eigenvalues --- 0.35758 0.36627 0.38151 0.41078 0.42670 + Eigenvalues --- 0.45112 0.45759 0.47239 0.50681 0.52165 + Eigenvalues --- 0.54377 0.62982 0.79064 1.31324 2.88936 + Eigenvectors required to have negative eigenvalues: + R7 R15 R8 R11 R9 + 1 -0.42775 -0.37710 0.28397 -0.25153 0.22419 + D26 D24 D39 A2 A8 + 1 0.21555 0.19393 0.16490 0.15258 0.13344 + RFO step: Lambda0=5.461905938D-06 Lambda=-7.49315452D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01467811 RMS(Int)= 0.00024816 + Iteration 2 RMS(Cart)= 0.00190033 RMS(Int)= 0.00000275 + Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000271 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91283 -0.00042 0.00000 0.00017 0.00016 2.91299 + R2 2.06220 0.00001 0.00000 -0.00007 -0.00007 2.06213 + R3 2.78112 -0.00012 0.00000 -0.00083 -0.00083 2.78029 + R4 2.89126 0.00001 0.00000 -0.00008 -0.00008 2.89117 + R5 2.31568 0.00012 0.00000 0.00005 0.00005 2.31573 + R6 2.40570 -0.00043 0.00000 0.00038 0.00038 2.40609 + R7 2.55765 -0.00045 0.00000 0.00756 0.00756 2.56520 + R8 2.17533 -0.00060 0.00000 -0.00655 -0.00655 2.16878 + R9 2.51266 0.00085 0.00000 -0.00017 -0.00017 2.51249 + R10 2.78622 -0.00030 0.00000 -0.00060 -0.00060 2.78563 + R11 2.59587 0.00037 0.00000 0.00075 0.00075 2.59663 + R12 2.05123 -0.00001 0.00000 0.00002 0.00002 2.05125 + R13 2.04816 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4.955600 4.428822 + 36 H 5.636852 5.927722 6.945483 5.453405 4.522301 + 37 H 2.587701 2.910275 3.711438 3.099361 2.996726 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.097802 0.000000 + 8 C 2.736466 1.329554 0.000000 + 9 C 4.073273 2.381508 1.374077 0.000000 + 10 H 4.563678 2.643774 2.120041 1.083800 0.000000 + 11 O 4.697484 2.957741 2.428878 2.111408 2.473322 + 12 N 4.410401 2.705799 2.763426 2.873251 3.020028 + 13 C 3.032429 1.474091 2.473688 2.966724 2.653303 + 14 H 3.900915 2.122096 3.005999 3.207955 2.679996 + 15 H 3.571042 2.104053 2.631802 2.779610 2.294704 + 16 C 2.823214 2.356586 3.589074 4.375270 4.161949 + 17 H 3.868154 3.290069 4.520794 5.145267 4.749197 + 18 H 2.764348 2.820052 3.863982 4.684314 4.539017 + 19 C 2.168024 2.346971 3.628842 4.712122 4.778367 + 20 H 2.411655 3.289058 4.494257 5.663820 5.786325 + 21 C 5.164133 3.307013 3.666172 3.566359 3.265390 + 22 C 6.080838 4.043734 4.194067 3.642095 3.022532 + 23 C 7.022333 5.037856 5.380185 4.845966 4.058848 + 24 C 7.173416 5.390897 6.013504 5.754441 5.030282 + 25 C 6.419052 4.867525 5.658950 5.706532 5.181484 + 26 C 5.364805 3.824711 4.547120 4.732931 4.423172 + 27 H 6.279078 4.199987 4.014267 3.152177 2.543513 + 28 H 7.843771 5.812234 6.032887 5.304811 4.416233 + 29 H 8.082124 6.349377 7.015032 6.726751 5.931966 + 30 H 6.862491 5.546928 6.468891 6.653038 6.158330 + 31 H 4.983924 3.808936 4.632627 5.095870 4.979201 + 32 H 3.042606 2.780463 4.047129 5.008281 5.002233 + 33 C 5.135200 3.745404 2.508420 1.487138 2.212304 + 34 H 5.648656 4.357094 3.179022 2.141696 2.574903 + 35 H 4.972068 3.955331 2.630521 2.138721 3.098742 + 36 H 5.971230 4.402050 3.267486 2.124191 2.572938 + 37 H 2.632229 2.049535 1.085474 2.131609 3.082633 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.243100 0.000000 + 13 C 3.697551 3.307371 0.000000 + 14 H 3.443542 2.874720 1.091116 0.000000 + 15 H 4.045831 3.949224 1.088786 1.768591 0.000000 + 16 C 5.000002 4.402198 1.526019 2.171845 2.200258 + 17 H 5.632051 4.920438 2.178583 2.397052 2.749789 + 18 H 5.664534 5.231741 2.158246 3.037532 2.400984 + 19 C 4.879730 4.116254 2.388220 2.873288 3.327221 + 20 H 5.883229 5.122451 3.365771 3.913563 4.198608 + 21 C 2.286050 1.398121 3.287844 2.448079 3.920215 + 22 C 2.745500 2.435489 3.724450 2.806457 4.018536 + 23 C 4.128576 3.686985 4.376942 3.334301 4.626108 + 24 C 4.922117 4.162128 4.633365 3.544718 5.091336 + 25 C 4.680113 3.655493 4.299538 3.281009 5.021555 + 26 C 3.526633 2.387222 3.627085 2.735826 4.466214 + 27 H 2.461322 2.671663 4.035381 3.311172 4.107721 + 28 H 4.801621 4.568315 5.070085 4.090802 5.117591 + 29 H 5.984858 5.243639 5.458921 4.392931 5.849016 + 30 H 5.628192 4.521975 4.949827 4.012503 5.740845 + 31 H 3.829252 2.588447 3.864636 3.196026 4.845032 + 32 H 4.737427 3.758716 2.756205 2.823722 3.817173 + 33 C 2.747645 3.853671 4.438217 4.671656 4.134686 + 34 H 3.758734 4.813913 4.848578 5.166926 4.309333 + 35 H 3.064575 4.148814 4.931785 5.277249 4.751837 + 36 H 2.606086 3.817136 5.012767 5.022213 4.775227 + 37 H 2.849858 3.260352 3.408568 3.989424 3.622941 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087700 0.000000 + 18 H 1.090599 1.769475 0.000000 + 19 C 1.525615 2.195630 2.157426 0.000000 + 20 H 2.203891 2.704889 2.458880 1.086443 0.000000 + 21 C 4.336917 4.551865 5.292599 4.319338 5.361238 + 22 C 4.956924 5.061223 5.827372 5.302899 6.374600 + 23 C 5.402112 5.223895 6.300775 5.910314 6.932919 + 24 C 5.308821 4.923988 6.296006 5.697311 6.619850 + 25 C 4.747096 4.414694 5.814611 4.805928 5.661014 + 26 C 4.221822 4.207107 5.288388 4.020091 4.945364 + 27 H 5.437290 5.677034 6.183531 5.847933 6.934176 + 28 H 6.148815 5.934306 6.962747 6.814281 7.838896 + 29 H 6.001354 5.458124 6.953704 6.482735 7.341011 + 30 H 5.097289 4.620314 6.164278 5.038797 5.741740 + 31 H 4.190588 4.263341 5.247762 3.606553 4.408308 + 32 H 2.161507 2.454747 3.053169 1.092661 1.769544 + 33 C 5.815219 6.613505 6.023549 6.091589 6.991957 + 34 H 6.195768 6.969190 6.256125 6.669684 7.535340 + 35 H 6.174410 7.072914 6.330217 6.230951 7.041670 + 36 H 6.466989 7.175812 6.805529 6.716602 7.677722 + 37 H 4.287070 5.293947 4.462308 4.026937 4.735814 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393374 0.000000 + 23 C 2.394215 1.386730 0.000000 + 24 C 2.765131 2.410223 1.389684 0.000000 + 25 C 2.397636 2.791468 2.410692 1.392524 0.000000 + 26 C 1.395866 2.428696 2.784448 2.405690 1.383037 + 27 H 2.145181 1.080895 2.157187 3.397532 3.872151 + 28 H 3.376048 2.138676 1.081808 2.145391 3.390538 + 29 H 3.846748 3.388264 2.145386 1.081617 2.147582 + 30 H 3.379540 3.873086 3.391028 2.149548 1.081627 + 31 H 2.146293 3.402038 3.867401 3.396206 2.154915 + 32 H 3.780541 4.881068 5.398000 5.011712 3.961088 + 33 C 4.671132 4.587631 5.824465 6.889613 6.942364 + 34 H 5.488841 5.233545 6.347270 7.468842 7.646980 + 35 H 5.200790 5.347318 6.654252 7.636071 7.530153 + 36 H 4.536672 4.284302 5.515886 6.677633 6.838161 + 37 H 4.400113 5.061013 6.312877 6.916758 6.448244 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402250 0.000000 + 28 H 3.866244 2.483895 0.000000 + 29 H 3.384100 4.291252 2.470050 0.000000 + 30 H 2.136802 4.953754 4.283957 2.474951 0.000000 + 31 H 1.083152 4.283720 4.949205 4.290579 2.482420 + 32 H 3.200806 5.576307 6.377873 5.789570 4.094912 + 33 C 5.951704 3.828308 6.131215 7.852045 7.933193 + 34 H 6.760512 4.417325 6.514679 8.365028 8.645439 + 35 H 6.412250 4.667330 7.054364 8.642580 8.474708 + 36 H 5.900703 3.387151 5.741279 7.624736 7.872427 + 37 H 5.229617 4.847386 6.996718 7.946272 7.211288 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.659616 0.000000 + 33 C 6.318771 6.405885 0.000000 + 34 H 7.191210 7.089176 1.091948 0.000000 + 35 H 6.616240 6.589476 1.089427 1.771280 0.000000 + 36 H 6.359974 6.877354 1.092576 1.758791 1.768970 + 37 H 5.142940 4.488071 2.734628 3.453053 2.398478 + 36 37 + 36 H 0.000000 + 37 H 3.533309 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.227210 -0.759191 0.449585 + 2 6 0 2.510818 -0.936506 -1.055179 + 3 8 0 3.591228 -1.446111 -1.328483 + 4 8 0 1.605851 -0.608976 -1.888793 + 5 1 0 0.431913 -0.013680 -1.556896 + 6 1 0 3.172332 -0.501562 0.930377 + 7 7 0 1.218219 0.251027 0.804581 + 8 6 0 1.394518 1.538968 0.525580 + 9 6 0 0.420179 2.492328 0.698367 + 10 1 0 -0.461546 2.237675 1.274853 + 11 8 0 -0.329115 1.829256 -1.160917 + 12 7 0 -0.491618 0.601066 -1.263094 + 13 6 0 0.290240 -0.243920 1.837454 + 14 1 0 -0.697910 -0.428297 1.413073 + 15 1 0 0.193372 0.501630 2.625000 + 16 6 0 0.937842 -1.544045 2.305448 + 17 1 0 0.201932 -2.247410 2.688600 + 18 1 0 1.664909 -1.337281 3.091595 + 19 6 0 1.651831 -2.042166 1.052612 + 20 1 0 2.430416 -2.774055 1.248834 + 21 6 0 -1.669399 0.014875 -0.789856 + 22 6 0 -2.667855 0.774411 -0.183488 + 23 6 0 -3.793707 0.131304 0.308335 + 24 6 0 -3.924115 -1.247538 0.194277 + 25 6 0 -2.922728 -1.995330 -0.419852 + 26 6 0 -1.791013 -1.370377 -0.911223 + 27 1 0 -2.556498 1.847291 -0.113757 + 28 1 0 -4.575772 0.710554 0.780725 + 29 1 0 -4.806558 -1.740429 0.579308 + 30 1 0 -3.026317 -3.067917 -0.513349 + 31 1 0 -0.999491 -1.933897 -1.389926 + 32 1 0 0.931498 -2.478016 0.356147 + 33 6 0 0.629370 3.920723 0.341288 + 34 1 0 0.666534 4.551911 1.231553 + 35 1 0 1.553382 4.056738 -0.219563 + 36 1 0 -0.201103 4.276171 -0.273279 + 37 1 0 2.289851 1.781341 -0.038235 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4927344 0.3300354 0.2693878 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.2738802805 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.2711599621 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.2638247303 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45948 LenP2D= 93877. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.37D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999995 -0.000257 0.000077 0.003104 Ang= -0.36 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20546067. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2617. + Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 971 948. + Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2617. + Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2606 2054. + Error on total polarization charges = 0.04352 + SCF Done: E(RM062X) = -879.404436247 A.U. after 11 cycles + NFock= 11 Conv=0.67D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45948 LenP2D= 93877. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000007536 0.000028881 -0.000066460 + 2 6 0.000026757 -0.000069773 -0.000057395 + 3 8 -0.000022248 -0.000099913 0.000061320 + 4 8 0.000148214 0.000140826 -0.000001814 + 5 1 -0.000104852 -0.000015706 -0.000056105 + 6 1 -0.000036004 0.000040211 0.000044623 + 7 7 -0.000033998 0.000062328 0.000005269 + 8 6 0.000194442 -0.000164830 0.000142867 + 9 6 -0.000288734 0.000012211 -0.000303128 + 10 1 0.000026575 0.000032517 0.000048928 + 11 8 0.000080450 0.000379057 0.000015387 + 12 7 -0.000044624 -0.000353987 0.000042895 + 13 6 -0.000021127 -0.000076515 0.000027888 + 14 1 -0.000076912 0.000010071 -0.000020676 + 15 1 0.000039779 0.000010119 -0.000005975 + 16 6 0.000111575 0.000103008 -0.000030157 + 17 1 -0.000028291 -0.000004216 -0.000034630 + 18 1 -0.000039265 -0.000038439 0.000055643 + 19 6 -0.000005223 -0.000013947 0.000028239 + 20 1 0.000009994 0.000009467 -0.000009360 + 21 6 0.000069124 -0.000008567 0.000045447 + 22 6 -0.000004966 -0.000008055 -0.000030653 + 23 6 0.000001739 -0.000001980 -0.000005287 + 24 6 -0.000015415 -0.000001631 0.000002991 + 25 6 -0.000005444 0.000010339 -0.000001625 + 26 6 0.000004934 -0.000004583 0.000047420 + 27 1 -0.000007174 0.000002234 -0.000016539 + 28 1 -0.000003441 0.000004845 -0.000007167 + 29 1 -0.000004873 0.000004560 -0.000005730 + 30 1 -0.000002087 -0.000001523 -0.000001238 + 31 1 -0.000002296 -0.000005276 -0.000005651 + 32 1 -0.000020925 0.000005678 0.000022560 + 33 6 0.000058712 0.000030507 0.000066597 + 34 1 0.000018813 0.000002640 0.000002159 + 35 1 -0.000008843 -0.000008791 -0.000017612 + 36 1 -0.000006170 -0.000014223 0.000012840 + 37 1 -0.000000656 0.000002454 0.000004131 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000379057 RMS 0.000079977 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000597729 RMS 0.000081075 + Search for a saddle point. + Step number 60 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 21 23 24 25 27 + 28 30 35 37 38 + 39 40 41 42 43 + 44 45 46 48 49 + 51 52 55 56 58 + 59 60 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.16902 0.00070 0.00117 0.00225 0.00485 + Eigenvalues --- 0.00645 0.01268 0.01634 0.01697 0.01818 + Eigenvalues --- 0.01899 0.02013 0.02124 0.02235 0.02332 + Eigenvalues --- 0.02391 0.02421 0.02621 0.02878 0.02905 + Eigenvalues --- 0.02942 0.03101 0.03566 0.03929 0.04012 + Eigenvalues --- 0.04254 0.04342 0.04674 0.04945 0.05148 + Eigenvalues --- 0.05514 0.05548 0.05656 0.05941 0.06166 + Eigenvalues --- 0.06503 0.06851 0.07172 0.07455 0.08984 + Eigenvalues --- 0.09289 0.09571 0.10464 0.10683 0.10910 + Eigenvalues --- 0.11306 0.11933 0.12061 0.12333 0.12876 + Eigenvalues --- 0.13692 0.14465 0.14738 0.15515 0.16009 + Eigenvalues --- 0.17567 0.18125 0.18905 0.18977 0.19532 + Eigenvalues --- 0.20171 0.21158 0.21661 0.22077 0.22788 + Eigenvalues --- 0.24363 0.24417 0.27124 0.27568 0.27736 + Eigenvalues --- 0.29046 0.30231 0.30422 0.31863 0.32713 + Eigenvalues --- 0.32847 0.32891 0.33165 0.33209 0.33491 + Eigenvalues --- 0.33674 0.33829 0.34133 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35717 0.35728 + Eigenvalues --- 0.35758 0.36628 0.38214 0.41079 0.42674 + Eigenvalues --- 0.45118 0.45768 0.47249 0.50682 0.52188 + Eigenvalues --- 0.54379 0.62985 0.79064 1.31501 2.89448 + Eigenvectors required to have negative eigenvalues: + R7 R15 R8 R11 R9 + 1 -0.42318 -0.37489 0.28315 -0.25100 0.22303 + D26 D24 D39 A2 A8 + 1 0.22227 0.20155 0.16989 0.15018 0.13312 + RFO step: Lambda0=1.732714246D-06 Lambda=-1.86843468D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01260627 RMS(Int)= 0.00011400 + Iteration 2 RMS(Cart)= 0.00051236 RMS(Int)= 0.00000211 + Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000211 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91299 -0.00005 0.00000 -0.00021 -0.00021 2.91279 + R2 2.06213 -0.00001 0.00000 0.00019 0.00019 2.06233 + R3 2.78029 -0.00001 0.00000 -0.00061 -0.00061 2.77968 + R4 2.89117 -0.00003 0.00000 -0.00037 -0.00036 2.89081 + R5 2.31573 -0.00000 0.00000 -0.00012 -0.00012 2.31560 + R6 2.40609 -0.00009 0.00000 0.00025 0.00025 2.40634 + R7 2.56520 0.00007 0.00000 -0.00443 -0.00443 2.56077 + R8 2.16878 0.00000 0.00000 0.00354 0.00354 2.17232 + R9 2.51249 -0.00010 0.00000 -0.00011 -0.00011 2.51239 + R10 2.78563 0.00001 0.00000 0.00000 -0.00000 2.78563 + R11 2.59663 0.00017 0.00000 0.00025 0.00025 2.59688 + R12 2.05125 -0.00000 0.00000 -0.00008 -0.00008 2.05116 + R13 2.04808 0.00001 0.00000 0.00009 0.00009 2.04817 + R14 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5.456047 4.533875 + 37 H 2.588688 2.905517 3.717400 3.077786 2.987537 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.097156 0.000000 + 8 C 2.739228 1.329498 0.000000 + 9 C 4.075754 2.380978 1.374210 0.000000 + 10 H 4.563251 2.642923 2.119893 1.083845 0.000000 + 11 O 4.703262 2.959997 2.431981 2.110763 2.474365 + 12 N 4.411077 2.707380 2.764671 2.873911 3.025264 + 13 C 3.028462 1.474090 2.473155 2.965448 2.651048 + 14 H 3.901258 2.122222 3.001255 3.197325 2.666798 + 15 H 3.560780 2.103309 2.632244 2.784286 2.300830 + 16 C 2.821720 2.357739 3.592038 4.377283 4.161779 + 17 H 3.866893 3.288964 4.521051 5.143832 4.745793 + 18 H 2.766443 2.826425 3.875044 4.695280 4.545666 + 19 C 2.167737 2.346471 3.628773 4.710660 4.776048 + 20 H 2.412327 3.289073 4.495615 5.664075 5.785104 + 21 C 5.158960 3.305823 3.667503 3.570061 3.274608 + 22 C 6.078186 4.044015 4.198984 3.650375 3.035810 + 23 C 7.015727 5.036482 5.384234 4.854494 4.072288 + 24 C 7.161570 5.387426 6.014958 5.760829 5.042161 + 25 C 6.404516 4.862920 5.657943 5.710184 5.191269 + 26 C 5.353148 3.821074 4.545684 4.735022 4.431436 + 27 H 6.281589 4.202728 4.022203 3.163091 2.557905 + 28 H 7.838725 5.811567 6.038339 5.314892 4.430185 + 29 H 8.068705 6.345448 7.016420 6.733525 5.943949 + 30 H 6.844625 5.541338 6.466509 6.655707 6.167343 + 31 H 4.971022 3.805364 4.629469 5.095898 4.985609 + 32 H 3.042702 2.778567 4.043596 5.002338 4.996885 + 33 C 5.139536 3.745083 2.508509 1.487174 2.212099 + 34 H 5.636616 4.349151 3.168981 2.141793 2.582158 + 35 H 4.984492 3.956395 2.632682 2.138546 3.098537 + 36 H 5.984661 4.407871 3.275481 2.124109 2.564872 + 37 H 2.638609 2.049669 1.085429 2.131680 3.082509 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.243381 0.000000 + 13 C 3.698396 3.311596 0.000000 + 14 H 3.438354 2.878973 1.091144 0.000000 + 15 H 4.053564 3.960648 1.088799 1.768485 0.000000 + 16 C 4.997966 4.398750 1.526353 2.172859 2.200010 + 17 H 5.623281 4.910694 2.178400 2.395288 2.752641 + 18 H 5.670360 5.234098 2.158908 3.037015 2.398747 + 19 C 4.875646 4.108745 2.389379 2.879643 3.325973 + 20 H 5.879915 5.114236 3.366433 3.919447 4.196010 + 21 C 2.285991 1.398166 3.290267 2.451183 3.934401 + 22 C 2.745362 2.435709 3.725408 2.799453 4.035316 + 23 C 4.128467 3.687269 4.376539 3.327569 4.642902 + 24 C 4.922198 4.162514 4.632982 3.545327 5.106506 + 25 C 4.680222 3.655720 4.300502 3.290211 5.034960 + 26 C 3.526833 2.387417 3.629848 2.748134 4.479088 + 27 H 2.461220 2.671981 4.036513 3.299717 4.124424 + 28 H 4.801350 4.568540 5.068947 4.080091 5.134438 + 29 H 5.984915 5.244023 5.457841 4.392898 5.863614 + 30 H 5.628313 4.522132 4.950878 4.024990 5.752772 + 31 H 3.829716 2.588674 3.869242 3.214026 4.856045 + 32 H 4.727650 3.746052 2.758806 2.833172 3.819043 + 33 C 2.747571 3.854035 4.436711 4.660582 4.137928 + 34 H 3.763651 4.818856 4.844397 5.157497 4.309778 + 35 H 3.047315 4.132065 4.933429 5.266381 4.760506 + 36 H 2.619989 3.830578 5.010308 5.009388 4.774134 + 37 H 2.852575 3.258557 3.408411 3.986289 3.622123 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087727 0.000000 + 18 H 1.090541 1.769241 0.000000 + 19 C 1.525601 2.194658 2.158124 0.000000 + 20 H 2.203995 2.705328 2.458693 1.086425 0.000000 + 21 C 4.326753 4.533970 5.287502 4.304292 5.344582 + 22 C 4.946626 5.041581 5.823411 5.288827 6.359317 + 23 C 5.387500 5.198838 6.290884 5.892111 6.912204 + 24 C 5.290249 4.894825 6.279559 5.674570 6.592666 + 25 C 4.728216 4.386651 5.796620 4.781302 5.631010 + 26 C 4.207352 4.185349 5.276129 3.999018 4.920506 + 27 H 5.430936 5.661434 6.185209 5.838351 6.924450 + 28 H 6.134983 5.909832 6.954070 6.797288 7.819655 + 29 H 5.981314 5.427327 6.934436 6.458790 7.311599 + 30 H 5.076958 4.591692 6.142380 5.012049 5.707362 + 31 H 4.178673 4.246418 5.236279 3.586529 4.383230 + 32 H 2.161194 2.451883 3.053031 1.092650 1.769448 + 33 C 5.818063 6.612877 6.036458 6.090793 6.993370 + 34 H 6.194576 6.968638 6.262013 6.662162 7.528109 + 35 H 6.182670 7.076666 6.353539 6.232031 7.046831 + 36 H 6.468324 7.170717 6.815057 6.720811 7.684424 + 37 H 4.291187 5.295433 4.475557 4.027690 4.738503 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393409 0.000000 + 23 C 2.394395 1.386778 0.000000 + 24 C 2.765470 2.410293 1.389648 0.000000 + 25 C 2.397819 2.791388 2.410588 1.392571 0.000000 + 26 C 1.395918 2.428529 2.784299 2.405718 1.383000 + 27 H 2.145217 1.080890 2.157126 3.397512 3.872067 + 28 H 3.376170 2.138673 1.081816 2.145364 3.390480 + 29 H 3.847086 3.388359 2.145412 1.081616 2.147660 + 30 H 3.379676 3.873017 3.390965 2.149607 1.081638 + 31 H 2.146306 3.401913 3.867238 3.396143 2.154743 + 32 H 3.759501 4.860295 5.373666 4.984042 3.931810 + 33 C 4.675854 4.598318 5.836328 6.898848 6.947781 + 34 H 5.503505 5.260859 6.378341 7.494385 7.663932 + 35 H 5.189373 5.342911 6.652221 7.631179 7.520563 + 36 H 4.548507 4.294490 5.524283 6.686596 6.848456 + 37 H 4.398510 5.064068 6.315040 6.915497 6.443611 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402154 0.000000 + 28 H 3.866102 2.483708 0.000000 + 29 H 3.384138 4.291235 2.470110 0.000000 + 30 H 2.136753 4.953679 4.283961 2.475072 0.000000 + 31 H 1.083136 4.283713 4.949049 4.290501 2.482147 + 32 H 3.174159 5.559388 6.354561 5.761577 4.065275 + 33 C 5.954668 3.842383 6.145692 7.862158 7.937434 + 34 H 6.771643 4.450863 6.552196 8.392934 8.659942 + 35 H 6.399433 4.666376 7.056154 8.639181 8.463987 + 36 H 5.912216 3.397217 5.747791 7.632850 7.882715 + 37 H 5.224304 4.854436 7.000970 7.945011 7.204754 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.635225 0.000000 + 33 C 6.318763 6.399860 0.000000 + 34 H 7.195454 7.079865 1.092037 0.000000 + 35 H 6.600172 6.580761 1.089450 1.771337 0.000000 + 36 H 6.372213 6.877282 1.092400 1.758781 1.769024 + 37 H 5.134995 4.484494 2.734964 3.437863 2.401248 + 36 37 + 36 H 0.000000 + 37 H 3.547064 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.217535 -0.771658 0.451345 + 2 6 0 2.505606 -0.945895 -1.052819 + 3 8 0 3.576143 -1.477467 -1.322817 + 4 8 0 1.614139 -0.591851 -1.890337 + 5 1 0 0.438194 -0.005728 -1.558804 + 6 1 0 3.163498 -0.525547 0.936728 + 7 7 0 1.218136 0.247103 0.807713 + 8 6 0 1.403785 1.533462 0.527752 + 9 6 0 0.435244 2.493085 0.699530 + 10 1 0 -0.445851 2.245369 1.280071 + 11 8 0 -0.323786 1.835692 -1.157088 + 12 7 0 -0.487944 0.607780 -1.263303 + 13 6 0 0.287949 -0.239190 1.842707 + 14 1 0 -0.705470 -0.404916 1.422886 + 15 1 0 0.207623 0.503942 2.634406 + 16 6 0 0.917318 -1.551739 2.301905 + 17 1 0 0.170597 -2.248123 2.676882 + 18 1 0 1.644303 -1.361622 3.092240 + 19 6 0 1.627285 -2.050972 1.047245 + 20 1 0 2.397273 -2.792735 1.240181 + 21 6 0 -1.666520 0.022141 -0.791229 + 22 6 0 -2.665329 0.781899 -0.185641 + 23 6 0 -3.792029 0.139240 0.304959 + 24 6 0 -3.923209 -1.239450 0.190388 + 25 6 0 -2.921767 -1.987494 -0.423452 + 26 6 0 -1.789372 -1.362958 -0.913682 + 27 1 0 -2.553639 1.854709 -0.115455 + 28 1 0 -4.574169 0.718857 0.776791 + 29 1 0 -4.806273 -1.731984 0.574444 + 30 1 0 -3.026000 -3.059951 -0.517854 + 31 1 0 -0.998338 -1.926773 -1.392809 + 32 1 0 0.902707 -2.474933 0.347869 + 33 6 0 0.653925 3.920088 0.342419 + 34 1 0 0.723729 4.546995 1.233856 + 35 1 0 1.564372 4.045805 -0.242546 + 36 1 0 -0.187828 4.289141 -0.247996 + 37 1 0 2.299428 1.768964 -0.038392 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4919216 0.3308741 0.2696501 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.4965004002 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.4937780826 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.4864408053 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45951 LenP2D= 93895. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.37D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999997 -0.000584 0.000595 0.002285 Ang= -0.28 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20420643. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 920. + Iteration 1 A*A^-1 deviation from orthogonality is 4.60D-15 for 984 117. + Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 920. + Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2524 2174. + Error on total polarization charges = 0.04340 + SCF Done: E(RM062X) = -879.404443321 A.U. after 11 cycles + NFock= 11 Conv=0.50D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45951 LenP2D= 93895. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000157457 0.000064322 0.000040946 + 2 6 -0.000008716 -0.000020229 -0.000101735 + 3 8 -0.000014575 -0.000039499 0.000020311 + 4 8 0.000019543 0.000015656 0.000117969 + 5 1 -0.000177112 0.000073808 0.000031283 + 6 1 0.000004034 -0.000033841 -0.000000010 + 7 7 0.000023130 0.000061798 -0.000003245 + 8 6 -0.000055619 -0.000171307 -0.000200522 + 9 6 -0.000161721 0.000015905 0.000052411 + 10 1 -0.000004147 0.000009489 -0.000000705 + 11 8 0.000129748 0.000302626 -0.000059398 + 12 7 0.000178693 -0.000198709 0.000146160 + 13 6 -0.000006116 -0.000078551 -0.000030582 + 14 1 -0.000072900 0.000003885 -0.000089578 + 15 1 -0.000031904 0.000000167 0.000018337 + 16 6 -0.000052533 0.000046142 -0.000039492 + 17 1 -0.000007822 0.000026636 0.000026149 + 18 1 0.000010468 -0.000010366 -0.000017566 + 19 6 -0.000040461 0.000009147 0.000029237 + 20 1 0.000007792 0.000015791 0.000001660 + 21 6 0.000037103 -0.000078653 0.000088210 + 22 6 0.000031770 -0.000007932 0.000002000 + 23 6 -0.000003086 0.000005602 -0.000011917 + 24 6 0.000002398 -0.000002870 -0.000014415 + 25 6 -0.000032239 0.000007935 0.000004543 + 26 6 0.000029115 0.000028112 0.000025824 + 27 1 0.000018351 0.000008703 -0.000000588 + 28 1 -0.000002964 0.000003520 -0.000010235 + 29 1 -0.000001796 0.000004621 -0.000002521 + 30 1 -0.000002291 0.000001434 0.000002824 + 31 1 0.000006458 -0.000001761 -0.000004537 + 32 1 -0.000007479 -0.000015969 0.000002413 + 33 6 -0.000017003 -0.000005204 0.000000451 + 34 1 -0.000019185 0.000003487 -0.000008795 + 35 1 0.000023880 -0.000004731 0.000020706 + 36 1 0.000023927 -0.000013729 -0.000029625 + 37 1 0.000015802 -0.000025435 -0.000005971 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000302626 RMS 0.000064855 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001712170 RMS 0.000221313 + Search for a saddle point. + Step number 61 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 + Eigenvalues --- -0.16902 0.00070 0.00117 0.00225 0.00485 + Eigenvalues --- 0.00645 0.01268 0.01634 0.01697 0.01818 + Eigenvalues --- 0.01899 0.02013 0.02124 0.02235 0.02332 + Eigenvalues --- 0.02391 0.02421 0.02621 0.02878 0.02905 + Eigenvalues --- 0.02942 0.03101 0.03566 0.03929 0.04012 + Eigenvalues --- 0.04254 0.04342 0.04673 0.04945 0.05148 + Eigenvalues --- 0.05514 0.05548 0.05656 0.05941 0.06166 + Eigenvalues --- 0.06503 0.06852 0.07172 0.07455 0.08983 + Eigenvalues --- 0.09289 0.09571 0.10464 0.10686 0.10910 + Eigenvalues --- 0.11306 0.11933 0.12061 0.12333 0.12876 + Eigenvalues --- 0.13692 0.14465 0.14737 0.15515 0.16009 + Eigenvalues --- 0.17566 0.18125 0.18905 0.18976 0.19531 + Eigenvalues --- 0.20170 0.21159 0.21658 0.22076 0.22784 + Eigenvalues --- 0.24359 0.24407 0.27116 0.27567 0.27737 + Eigenvalues --- 0.29046 0.30231 0.30417 0.31863 0.32713 + Eigenvalues --- 0.32846 0.32890 0.33165 0.33209 0.33491 + Eigenvalues --- 0.33675 0.33829 0.34133 0.34284 0.34420 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35717 0.35728 + Eigenvalues --- 0.35758 0.36628 0.38213 0.41079 0.42674 + Eigenvalues --- 0.45118 0.45768 0.47249 0.50682 0.52188 + Eigenvalues --- 0.54379 0.62983 0.79064 1.31490 2.89438 + Eigenvectors required to have negative eigenvalues: + R7 R15 R8 R11 R9 + 1 -0.42317 -0.37489 0.28315 -0.25100 0.22304 + D26 D24 D39 A2 A8 + 1 0.22234 0.20139 0.16982 0.15028 0.13312 + RFO step: Lambda0=7.062884215D-06 Lambda=-2.25262764D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01895022 RMS(Int)= 0.00025362 + Iteration 2 RMS(Cart)= 0.00035886 RMS(Int)= 0.00000628 + Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000628 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91279 -0.00024 0.00000 -0.00005 -0.00005 2.91274 + R2 2.06233 -0.00001 0.00000 -0.00021 -0.00021 2.06211 + R3 2.77968 0.00001 0.00000 0.00077 0.00076 2.78044 + R4 2.89081 -0.00002 0.00000 0.00109 0.00109 2.89190 + R5 2.31560 -0.00000 0.00000 -0.00033 -0.00033 2.31528 + R6 2.40634 -0.00035 0.00000 0.00034 0.00034 2.40668 + R7 2.56077 -0.00006 0.00000 -0.00973 -0.00973 2.55104 + R8 2.17232 -0.00022 0.00000 0.00328 0.00328 2.17559 + R9 2.51239 -0.00015 0.00000 0.00161 0.00161 2.51399 + R10 2.78563 -0.00001 0.00000 -0.00001 -0.00001 2.78562 + R11 2.59688 0.00014 0.00000 -0.00125 -0.00125 2.59563 + R12 2.05116 0.00001 0.00000 0.00009 0.00009 2.05126 + R13 2.04817 0.00000 0.00000 -0.00008 -0.00008 2.04809 + R14 2.81035 -0.00002 0.00000 0.00002 0.00002 2.81037 + R15 2.34965 0.00031 0.00000 -0.00109 -0.00109 2.34856 + R16 2.64215 0.00001 0.00000 0.00047 0.00047 2.64262 + R17 2.06196 0.00009 0.00000 0.00022 0.00022 2.06218 + R18 2.05753 0.00001 0.00000 0.00000 0.00000 2.05753 + R19 2.88439 -0.00001 0.00000 -0.00121 -0.00120 2.88319 + R20 2.05551 -0.00000 0.00000 0.00002 0.00002 2.05553 + R21 2.06082 -0.00001 0.00000 0.00008 0.00008 2.06090 + R22 2.88297 -0.00003 0.00000 -0.00035 -0.00035 2.88262 + R23 2.05304 -0.00000 0.00000 -0.00004 -0.00004 2.05300 + R24 2.06481 0.00001 0.00000 0.00010 0.00010 2.06490 + R25 2.63316 -0.00003 0.00000 -0.00016 -0.00016 2.63300 + R26 2.63790 -0.00003 0.00000 -0.00034 -0.00034 2.63757 + R27 2.62063 -0.00000 0.00000 -0.00016 -0.00016 2.62047 + R28 2.04259 0.00001 0.00000 0.00004 0.00004 2.04263 + R29 2.62605 -0.00000 0.00000 0.00016 0.00016 2.62621 + R30 2.04434 -0.00000 0.00000 -0.00003 -0.00003 2.04431 + R31 2.63158 -0.00001 0.00000 -0.00019 -0.00019 2.63139 + R32 2.04396 0.00000 0.00000 0.00002 0.00002 2.04397 + R33 2.61349 0.00002 0.00000 0.00021 0.00021 2.61370 + R34 2.04400 0.00000 0.00000 -0.00003 -0.00003 2.04397 + R35 2.04683 0.00001 0.00000 0.00008 0.00008 2.04691 + R36 2.06365 -0.00000 0.00000 -0.00019 -0.00019 2.06346 + R37 2.05876 -0.00000 0.00000 -0.00006 -0.00006 2.05871 + R38 2.06434 -0.00001 0.00000 0.00046 0.00046 2.06480 + A1 1.87289 0.00016 0.00000 0.00030 0.00030 1.87319 + A2 2.02828 -0.00043 0.00000 0.00014 0.00015 2.02843 + A3 1.93661 0.00013 0.00000 -0.00261 -0.00261 1.93401 + A4 1.90179 0.00024 0.00000 0.00076 0.00076 1.90255 + A5 1.92815 -0.00008 0.00000 0.00024 0.00024 1.92839 + A6 1.79535 -0.00002 0.00000 0.00123 0.00120 1.79656 + A7 2.01234 0.00070 0.00000 0.00039 0.00039 2.01273 + A8 2.07095 -0.00146 0.00000 -0.00028 -0.00028 2.07067 + A9 2.19853 0.00075 0.00000 -0.00017 -0.00017 2.19837 + A10 2.17350 -0.00171 0.00000 -0.00014 -0.00014 2.17336 + A11 2.12260 0.00019 0.00000 -0.00220 -0.00219 2.12041 + A12 1.95019 -0.00005 0.00000 -0.00023 -0.00028 1.94991 + A13 2.15935 -0.00010 0.00000 -0.00019 -0.00019 2.15916 + A14 2.15425 -0.00018 0.00000 0.00161 0.00160 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--------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.541356 0.000000 + 3 O 2.343550 1.225191 0.000000 + 4 O 2.424777 1.273560 2.226088 0.000000 + 5 H 2.788998 2.322306 3.468926 1.349953 0.000000 + 6 H 1.091222 2.137364 2.490378 3.222253 3.723146 + 7 N 1.471345 2.558249 3.618124 2.850632 2.497254 + 8 C 2.445327 3.150480 4.160792 3.238626 2.770252 + 9 C 3.728219 4.389713 5.463198 4.209558 3.375224 + 10 H 4.110919 4.938053 6.074036 4.730056 3.728400 + 11 O 3.978857 3.968371 5.118775 3.192353 2.035000 + 12 N 3.486330 3.376894 4.565354 2.497155 1.151275 + 13 C 2.437864 3.708895 4.724552 3.966349 3.402347 + 14 H 3.094721 4.071846 5.178219 4.025541 3.203369 + 15 H 3.236035 4.580727 5.567514 4.854315 4.213926 + 16 C 2.393251 3.758175 4.491391 4.354409 4.188673 + 17 H 3.366189 4.585604 5.301192 5.067065 4.809013 + 18 H 2.765910 4.253607 4.822088 5.039496 4.989188 + 19 C 1.530327 2.528582 3.112838 3.283965 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C 2.729849 1.330349 0.000000 + 9 C 4.067047 2.382166 1.373550 0.000000 + 10 H 4.561628 2.644799 2.119897 1.083801 0.000000 + 11 O 4.691708 2.957169 2.431898 2.118192 2.476661 + 12 N 4.402893 2.699319 2.761987 2.874979 3.018517 + 13 C 3.036530 1.474085 2.473765 2.967854 2.655757 + 14 H 3.902223 2.122340 3.011784 3.218945 2.692905 + 15 H 3.578742 2.104036 2.628282 2.773186 2.288226 + 16 C 2.828084 2.356502 3.586015 4.373054 4.162092 + 17 H 3.872552 3.290057 4.519268 5.145465 4.751648 + 18 H 2.773110 2.819740 3.856369 4.675235 4.533047 + 19 C 2.168335 2.348364 3.629844 4.714900 4.782602 + 20 H 2.409225 3.288694 4.491278 5.662415 5.787452 + 21 C 5.157220 3.297222 3.661274 3.564126 3.259170 + 22 C 6.075692 4.036606 4.189366 3.639171 3.015657 + 23 C 7.017284 5.028938 5.373599 4.840756 4.049560 + 24 C 7.167203 5.378898 6.005265 5.747994 5.019583 + 25 C 6.411499 4.853627 5.650613 5.700607 5.171303 + 26 C 5.356336 3.810964 4.539948 4.728624 4.414815 + 27 H 6.274933 4.196517 4.011851 3.151543 2.540132 + 28 H 7.839701 5.804975 6.026833 5.299724 4.407643 + 29 H 8.076207 6.337216 7.006231 6.719556 5.920680 + 30 H 6.854458 5.532017 6.459957 6.646606 6.147735 + 31 H 4.973821 3.794222 4.625686 5.092120 4.971737 + 32 H 3.042243 2.785851 4.056573 5.021388 5.015371 + 33 C 5.126041 3.746172 2.508178 1.487186 2.212115 + 34 H 5.647589 4.361547 3.183513 2.141796 2.571204 + 35 H 4.957597 3.955700 2.629677 2.138869 3.098625 + 36 H 5.958088 4.399799 3.263506 2.124396 2.576583 + 37 H 2.619910 2.049776 1.085479 2.131286 3.082551 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.242803 0.000000 + 13 C 3.699443 3.302861 0.000000 + 14 H 3.451555 2.873707 1.091258 0.000000 + 15 H 4.041013 3.938423 1.088801 1.768772 0.000000 + 16 C 5.005130 4.404959 1.525717 2.171692 2.199706 + 17 H 5.640206 4.926380 2.177836 2.396484 2.748180 + 18 H 5.665096 5.230951 2.158495 3.037962 2.401280 + 19 C 4.889521 4.125077 2.388020 2.871992 3.327416 + 20 H 5.891656 5.131901 3.365168 3.912694 4.198158 + 21 C 2.285807 1.398415 3.277829 2.439917 3.902350 + 22 C 2.745165 2.435677 3.717966 2.806314 4.001398 + 23 C 4.128193 3.687160 4.367049 3.328713 4.605125 + 24 C 4.921636 4.162178 4.618067 3.528936 5.066615 + 25 C 4.679753 3.655625 4.281163 3.258169 4.996401 + 26 C 3.526213 2.387246 3.610276 2.714740 4.443953 + 27 H 2.460875 2.671653 4.034498 3.319565 4.096255 + 28 H 4.801357 4.568554 5.062815 4.089848 5.098719 + 29 H 5.984376 5.243696 5.443209 4.376981 5.823748 + 30 H 5.627861 4.522114 4.929543 3.986600 5.714925 + 31 H 3.828784 2.588299 3.846987 3.173226 4.824235 + 32 H 4.757829 3.778641 2.757783 2.823893 3.818544 + 33 C 2.756521 3.858614 4.439206 4.683284 4.128420 + 34 H 3.764736 4.815833 4.850025 5.176823 4.303998 + 35 H 3.082000 4.162212 4.931140 5.288384 4.743241 + 36 H 2.607874 3.818005 5.015236 5.036177 4.771466 + 37 H 2.854071 3.261553 3.407919 3.993917 3.619947 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087737 0.000000 + 18 H 1.090581 1.769339 0.000000 + 19 C 1.525416 2.195065 2.157747 0.000000 + 20 H 2.203839 2.705833 2.458342 1.086403 0.000000 + 21 C 4.337571 4.556532 5.289622 4.327068 5.371464 + 22 C 4.959257 5.068319 5.824624 5.311384 6.384717 + 23 C 5.402266 5.228975 6.296174 5.917131 6.942866 + 24 C 5.305348 4.924578 6.289404 5.701482 6.629410 + 25 C 4.741514 4.412188 5.807624 4.808589 5.670592 + 26 C 4.217836 4.206467 5.282924 4.024225 4.955253 + 27 H 5.441985 5.686448 6.182352 5.857595 6.943888 + 28 H 6.149970 5.940573 6.958481 6.821473 7.848615 + 29 H 5.996880 5.457306 6.946258 6.485829 7.350095 + 30 H 5.089169 4.613938 6.156106 5.038864 5.750504 + 31 H 4.184777 4.259923 5.242077 3.608448 4.417432 + 32 H 2.161247 2.452613 3.052938 1.092700 1.769277 + 33 C 5.811532 6.612534 6.011404 6.093571 6.988611 + 34 H 6.191715 6.965876 6.244414 6.672362 7.532880 + 35 H 6.167775 7.069352 6.313128 6.231599 7.035622 + 36 H 6.466343 7.179591 6.796945 6.719021 7.675398 + 37 H 4.282396 5.290827 4.452758 4.026222 4.730155 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393324 0.000000 + 23 C 2.394121 1.386690 0.000000 + 24 C 2.764893 2.410133 1.389732 0.000000 + 25 C 2.397532 2.791486 2.410794 1.392472 0.000000 + 26 C 1.395740 2.428675 2.784517 2.405635 1.383109 + 27 H 2.145086 1.080913 2.157245 3.397542 3.872184 + 28 H 3.376012 2.138730 1.081801 2.145419 3.390590 + 29 H 3.846517 3.388158 2.145365 1.081624 2.147517 + 30 H 3.379464 3.873097 3.391108 2.149505 1.081620 + 31 H 2.146197 3.402006 3.867494 3.396217 2.155053 + 32 H 3.799442 4.900299 5.414364 5.023746 3.970837 + 33 C 4.672721 4.587688 5.822131 6.886667 6.940562 + 34 H 5.484327 5.224897 6.334458 7.455911 7.637132 + 35 H 5.210317 5.354492 6.658650 7.640137 7.535850 + 36 H 4.538895 4.288255 5.519824 6.680568 6.840086 + 37 H 4.398392 5.058720 6.308869 6.911643 6.443477 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402160 0.000000 + 28 H 3.866307 2.484129 0.000000 + 29 H 3.384067 4.291267 2.469978 0.000000 + 30 H 2.136915 4.953781 4.283965 2.474875 0.000000 + 31 H 1.083178 4.283568 4.949292 4.290632 2.482666 + 32 H 3.214361 5.596829 6.394392 5.799246 4.099137 + 33 C 5.951708 3.829627 6.128200 7.848101 7.930999 + 34 H 6.754470 4.409746 6.499826 8.350137 8.635373 + 35 H 6.420148 4.675141 7.057410 8.645366 8.480001 + 36 H 5.901933 3.392477 5.746141 7.627817 7.873927 + 37 H 5.226129 4.846369 6.992725 7.940486 7.206014 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.669304 0.000000 + 33 C 6.319493 6.419816 0.000000 + 34 H 7.187624 7.101831 1.091936 0.000000 + 35 H 6.625007 6.604289 1.089420 1.771230 0.000000 + 36 H 6.360110 6.892114 1.092643 1.758754 1.768857 + 37 H 5.139778 4.496480 2.734522 3.460167 2.397706 + 36 37 + 36 H 0.000000 + 37 H 3.526830 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.229579 -0.744829 0.448234 + 2 6 0 2.509998 -0.932940 -1.055680 + 3 8 0 3.582772 -1.458947 -1.326908 + 4 8 0 1.610011 -0.595735 -1.891307 + 5 1 0 0.438962 -0.011388 -1.560315 + 6 1 0 3.173750 -0.473729 0.923431 + 7 7 0 1.211258 0.257503 0.799248 + 8 6 0 1.383115 1.548015 0.525623 + 9 6 0 0.404973 2.496782 0.698018 + 10 1 0 -0.478915 2.236844 1.268805 + 11 8 0 -0.337515 1.828689 -1.169896 + 12 7 0 -0.491829 0.599325 -1.266901 + 13 6 0 0.285025 -0.243849 1.830589 + 14 1 0 -0.698798 -0.443720 1.402820 + 15 1 0 0.174817 0.504705 2.613538 + 16 6 0 0.947307 -1.532294 2.309235 + 17 1 0 0.218457 -2.241939 2.694403 + 18 1 0 1.668938 -1.311973 3.096683 + 19 6 0 1.670709 -2.030433 1.062062 + 20 1 0 2.459613 -2.749100 1.265578 + 21 6 0 -1.666226 0.007702 -0.791148 + 22 6 0 -2.669697 0.763691 -0.188756 + 23 6 0 -3.791421 0.115709 0.305982 + 24 6 0 -3.912706 -1.264540 0.198477 + 25 6 0 -2.906393 -2.008786 -0.411777 + 26 6 0 -1.778543 -1.378780 -0.905778 + 27 1 0 -2.565152 1.837599 -0.124211 + 28 1 0 -4.577384 0.692012 0.775484 + 29 1 0 -4.792005 -1.761298 0.585743 + 30 1 0 -3.002971 -3.082465 -0.500019 + 31 1 0 -0.983025 -1.939359 -1.381358 + 32 1 0 0.958034 -2.483161 0.368430 + 33 6 0 0.609548 3.927150 0.346000 + 34 1 0 0.627607 4.557557 1.237396 + 35 1 0 1.541473 4.070732 -0.199652 + 36 1 0 -0.213343 4.277496 -0.281677 + 37 1 0 2.280180 1.795745 -0.033097 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4917971 0.3307669 0.2697211 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.5522949636 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.5495747017 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.5422483958 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45954 LenP2D= 93880. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.36D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999989 0.001453 -0.000573 -0.004456 Ang= 0.54 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20420643. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 457. + Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2593 2551. + Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 457. + Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2593 2551. + Error on total polarization charges = 0.04359 + SCF Done: E(RM062X) = -879.404434084 A.U. after 11 cycles + NFock= 11 Conv=0.59D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45954 LenP2D= 93880. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000159861 -0.000075597 -0.000066641 + 2 6 -0.000032518 -0.000008940 0.000203098 + 3 8 0.000009071 0.000019052 -0.000001575 + 4 8 0.000094514 -0.000003558 -0.000196888 + 5 1 0.000246587 -0.000138708 -0.000090877 + 6 1 -0.000011815 0.000046531 0.000042674 + 7 7 -0.000016359 -0.000114688 0.000074104 + 8 6 -0.000013061 0.000260763 0.000173585 + 9 6 0.000226760 -0.000036116 -0.000102025 + 10 1 -0.000006085 -0.000027803 -0.000020437 + 11 8 -0.000131254 -0.000563024 0.000150411 + 12 7 -0.000283129 0.000411954 -0.000123313 + 13 6 0.000011871 0.000116599 0.000069658 + 14 1 0.000123423 -0.000005740 0.000131459 + 15 1 0.000023159 -0.000000706 -0.000024408 + 16 6 0.000028910 -0.000072855 0.000054790 + 17 1 0.000012473 -0.000029723 0.000000140 + 18 1 -0.000016715 0.000034498 0.000021527 + 19 6 0.000042564 0.000001784 -0.000042740 + 20 1 -0.000027570 -0.000037677 0.000008914 + 21 6 -0.000049551 0.000149826 -0.000148259 + 22 6 -0.000043416 0.000013678 -0.000009624 + 23 6 0.000005968 0.000004365 -0.000002182 + 24 6 -0.000009045 0.000010856 0.000011019 + 25 6 0.000047757 -0.000006143 -0.000015799 + 26 6 -0.000049291 -0.000051510 -0.000054264 + 27 1 -0.000017763 -0.000009360 -0.000015754 + 28 1 0.000000406 0.000007795 -0.000009328 + 29 1 -0.000005416 0.000003869 -0.000010069 + 30 1 0.000000225 0.000001887 -0.000001944 + 31 1 -0.000003171 -0.000003403 0.000007542 + 32 1 -0.000011459 0.000030364 0.000005369 + 33 6 0.000032289 0.000025509 -0.000014014 + 34 1 0.000037549 -0.000001325 -0.000002141 + 35 1 -0.000016778 -0.000003530 -0.000038982 + 36 1 -0.000025236 0.000016264 0.000022793 + 37 1 -0.000014033 0.000034812 0.000014181 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000563024 RMS 0.000102349 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001898612 RMS 0.000265965 + Search for a saddle point. + Step number 62 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 21 23 24 25 27 + 28 35 37 38 39 + 40 41 42 43 44 + 45 46 48 49 51 + 52 53 55 56 58 + 59 60 61 62 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 + Eigenvalues --- -0.16691 0.00060 0.00171 0.00252 0.00501 + Eigenvalues --- 0.00666 0.01270 0.01605 0.01697 0.01816 + Eigenvalues --- 0.01899 0.02027 0.02128 0.02232 0.02334 + Eigenvalues --- 0.02392 0.02421 0.02619 0.02878 0.02905 + Eigenvalues --- 0.02946 0.03142 0.03548 0.03928 0.04013 + Eigenvalues --- 0.04265 0.04350 0.04673 0.04947 0.05133 + Eigenvalues --- 0.05517 0.05547 0.05656 0.05947 0.06167 + Eigenvalues --- 0.06487 0.06846 0.07166 0.07457 0.09001 + Eigenvalues --- 0.09297 0.09575 0.10464 0.10682 0.10911 + Eigenvalues --- 0.11306 0.11933 0.12061 0.12333 0.12874 + Eigenvalues --- 0.13689 0.14470 0.14737 0.15512 0.15989 + Eigenvalues --- 0.17563 0.18126 0.18902 0.18963 0.19524 + Eigenvalues --- 0.20196 0.21159 0.21663 0.22082 0.22793 + Eigenvalues --- 0.24364 0.24424 0.27122 0.27568 0.27739 + Eigenvalues --- 0.29054 0.30219 0.30425 0.31865 0.32713 + Eigenvalues --- 0.32847 0.32894 0.33166 0.33210 0.33492 + Eigenvalues --- 0.33677 0.33829 0.34134 0.34284 0.34421 + Eigenvalues --- 0.35423 0.35528 0.35570 0.35717 0.35728 + Eigenvalues --- 0.35758 0.36629 0.38279 0.41079 0.42678 + Eigenvalues --- 0.45122 0.45777 0.47259 0.50682 0.52205 + Eigenvalues --- 0.54385 0.62992 0.79064 1.31453 2.89685 + Eigenvectors required to have negative eigenvalues: + R7 R15 R8 R11 D26 + 1 -0.41915 -0.37480 0.28356 -0.25113 0.22809 + R9 D24 D39 A2 A8 + 1 0.22288 0.19513 0.17520 0.14889 0.13376 + RFO step: Lambda0=9.613238616D-06 Lambda=-2.54456263D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.01078828 RMS(Int)= 0.00008419 + Iteration 2 RMS(Cart)= 0.00012857 RMS(Int)= 0.00000153 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000153 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91274 0.00026 0.00000 -0.00010 -0.00010 2.91264 + R2 2.06211 0.00002 0.00000 0.00015 0.00015 2.06226 + R3 2.78044 -0.00000 0.00000 -0.00041 -0.00041 2.78003 + R4 2.89190 0.00001 0.00000 -0.00059 -0.00059 2.89130 + R5 2.31528 -0.00000 0.00000 0.00019 0.00019 2.31547 + R6 2.40668 0.00040 0.00000 -0.00018 -0.00018 2.40650 + R7 2.55104 0.00012 0.00000 0.00456 0.00456 2.55560 + R8 2.17559 0.00036 0.00000 -0.00120 -0.00120 2.17440 + R9 2.51399 0.00026 0.00000 -0.00079 -0.00079 2.51320 + R10 2.78562 0.00002 0.00000 -0.00002 -0.00002 2.78559 + R11 2.59563 -0.00021 0.00000 0.00054 0.00054 2.59618 + R12 2.05126 -0.00001 0.00000 -0.00006 -0.00006 2.05120 + R13 2.04809 0.00000 0.00000 0.00005 0.00005 2.04813 + R14 2.81037 0.00004 0.00000 0.00003 0.00003 2.81040 + R15 2.34856 -0.00057 0.00000 0.00036 0.00036 2.34891 + R16 2.64262 -0.00003 0.00000 -0.00024 -0.00024 2.64238 + R17 2.06218 -0.00015 0.00000 -0.00013 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H 4.562402 2.643699 2.119803 1.083825 0.000000 + 11 O 4.698071 2.958941 2.432033 2.114206 2.475354 + 12 N 4.407426 2.704274 2.763649 2.874792 3.022831 + 13 C 3.032310 1.474072 2.473495 2.966573 2.653141 + 14 H 3.901436 2.122231 3.006462 3.208027 2.679716 + 15 H 3.569817 2.103691 2.630388 2.778697 2.294178 + 16 C 2.824468 2.357086 3.589138 4.375201 4.161759 + 17 H 3.869319 3.289653 4.520371 5.144763 4.748620 + 18 H 2.768726 2.822644 3.865517 4.685162 4.539141 + 19 C 2.168022 2.347355 3.629364 4.712655 4.778969 + 20 H 2.411010 3.288956 4.493766 5.663404 5.786156 + 21 C 5.158348 3.302596 3.665266 3.568453 3.269126 + 22 C 6.076916 4.040748 4.195086 3.646456 3.028117 + 23 C 7.016418 5.033315 5.380118 4.849777 4.063924 + 24 C 7.164422 5.384271 6.011509 5.756726 5.034266 + 25 C 6.408273 4.859859 5.655649 5.707495 5.184590 + 26 C 5.355210 3.817773 4.543993 4.733495 4.425928 + 27 H 6.278144 4.199513 4.017606 3.158537 2.550332 + 28 H 7.838998 5.808570 6.033742 5.309469 4.421667 + 29 H 8.072442 6.342429 7.012817 6.729017 5.935841 + 30 H 6.849890 5.538481 6.464664 6.653295 6.160939 + 31 H 4.973219 3.801963 4.628665 5.095383 4.981188 + 32 H 3.042542 2.781866 4.049678 5.011136 5.005174 + 33 C 5.133214 3.745595 2.508310 1.487200 2.212188 + 34 H 5.640765 4.354555 3.175187 2.141852 2.577763 + 35 H 4.972118 3.956007 2.631211 2.138662 3.098647 + 36 H 5.972927 4.404523 3.270370 2.124268 2.569831 + 37 H 2.629881 2.049743 1.085446 2.131442 3.082454 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.242991 0.000000 + 13 C 3.698972 3.308465 0.000000 + 14 H 3.444815 2.877555 1.091190 0.000000 + 15 H 4.047209 3.950760 1.088786 1.768627 0.000000 + 16 C 5.001728 4.402964 1.526059 2.172194 2.199957 + 17 H 5.632141 4.920106 2.178225 2.396061 2.750345 + 18 H 5.667709 5.233392 2.158673 3.037521 2.400252 + 19 C 4.882548 4.117178 2.388551 2.875241 3.326750 + 20 H 5.885817 5.123130 3.365797 3.915523 4.197424 + 21 C 2.285808 1.398286 3.285870 2.447446 3.920616 + 22 C 2.745300 2.435742 3.722203 2.802922 4.019606 + 23 C 4.128369 3.687246 4.372753 3.328606 4.626071 + 24 C 4.921906 4.162355 4.627748 3.539209 5.089992 + 25 C 4.679908 3.655645 4.294163 3.277829 5.019893 + 26 C 3.526412 2.387298 3.623475 2.735366 4.465340 + 27 H 2.461181 2.671912 4.034814 3.308342 4.110043 + 28 H 4.801424 4.568585 5.066114 4.084521 5.117897 + 29 H 5.984646 5.243869 5.452730 4.386866 5.847255 + 30 H 5.627987 4.522081 4.944069 4.009911 5.738614 + 31 H 3.829094 2.588428 3.862173 3.198135 4.844285 + 32 H 4.742108 3.761996 2.757769 2.827408 3.818363 + 33 C 2.751559 3.856148 4.437917 4.671835 4.133185 + 34 H 3.764452 4.818007 4.847042 5.167608 4.306858 + 35 H 3.062119 4.144727 4.932525 5.276996 4.752709 + 36 H 2.614879 3.825261 5.012543 5.022410 4.771989 + 37 H 2.853382 3.259779 3.408232 3.990009 3.621234 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087730 0.000000 + 18 H 1.090570 1.769331 0.000000 + 19 C 1.525503 2.194936 2.157893 0.000000 + 20 H 2.203959 2.705454 2.458761 1.086410 0.000000 + 21 C 4.333466 4.547045 5.289985 4.315374 5.357394 + 22 C 4.952922 5.055011 5.824488 5.298827 6.370583 + 23 C 5.395066 5.214110 6.294508 5.903078 6.925689 + 24 C 5.299222 4.911603 6.286714 5.686945 6.609401 + 25 C 4.737660 4.403311 5.805353 4.794797 5.649906 + 26 C 4.215571 4.199906 5.282521 4.012102 4.937663 + 27 H 5.435515 5.672872 6.183235 5.846440 6.932652 + 28 H 6.141940 5.924386 6.956659 6.807436 7.831946 + 29 H 5.990491 5.444128 6.942749 6.471075 7.328979 + 30 H 5.086677 4.607942 6.153297 5.025775 5.728321 + 31 H 4.185843 4.258592 5.242954 3.599272 4.401185 + 32 H 2.161211 2.452555 3.053030 1.092687 1.769361 + 33 C 5.814898 6.612863 6.023916 6.092152 6.991309 + 34 H 6.192718 6.967164 6.252322 6.666485 7.529853 + 35 H 6.175844 7.073607 6.334280 6.231921 7.041893 + 36 H 6.467404 7.175078 6.805855 6.720487 7.680854 + 37 H 4.286969 5.293404 4.463976 4.027161 4.734842 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393369 0.000000 + 23 C 2.394262 1.386737 0.000000 + 24 C 2.765197 2.410222 1.389688 0.000000 + 25 C 2.397687 2.791445 2.410692 1.392531 0.000000 + 26 C 1.395844 2.428609 2.784403 2.405677 1.383043 + 27 H 2.145162 1.080900 2.157180 3.397527 3.872133 + 28 H 3.376089 2.138693 1.081810 2.145395 3.390542 + 29 H 3.846817 3.388268 2.145391 1.081620 2.147599 + 30 H 3.379581 3.873065 3.391038 2.149565 1.081629 + 31 H 2.146262 3.401966 3.867359 3.396178 2.154882 + 32 H 3.778017 4.877698 5.390884 5.001091 3.949590 + 33 C 4.675247 4.594828 5.831647 6.895050 6.945877 + 34 H 5.496487 5.247011 6.361618 7.480090 7.654365 + 35 H 5.198655 5.348650 6.656054 7.635991 7.527748 + 36 H 4.544921 4.292755 5.523563 6.685123 6.845713 + 37 H 4.398636 5.061959 6.312718 6.914246 6.443945 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402172 0.000000 + 28 H 3.866200 2.483892 0.000000 + 29 H 3.384102 4.291249 2.470055 0.000000 + 30 H 2.136823 4.953737 4.283973 2.474985 0.000000 + 31 H 1.083155 4.283658 4.949164 4.290561 2.482386 + 32 H 3.193510 5.575460 6.370962 5.777412 4.081068 + 33 C 5.954254 3.837823 6.139736 7.857706 7.935876 + 34 H 6.765735 4.434499 6.532004 8.377016 8.651391 + 35 H 6.408599 4.670940 7.058014 8.642965 8.471437 + 36 H 5.908363 3.396145 5.748461 7.631926 7.879764 + 37 H 5.225381 4.851020 6.997765 7.943530 7.205725 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.653533 0.000000 + 33 C 6.319664 6.409165 0.000000 + 34 H 7.193251 7.089807 1.091994 0.000000 + 35 H 6.610758 6.591570 1.089441 1.771269 0.000000 + 36 H 6.367313 6.884674 1.092505 1.758787 1.768954 + 37 H 5.137282 4.490280 2.734696 3.447292 2.399436 + 36 37 + 36 H 0.000000 + 37 H 3.538501 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.222918 -0.759579 0.449314 + 2 6 0 2.505808 -0.941937 -1.054791 + 3 8 0 3.575267 -1.475174 -1.325453 + 4 8 0 1.611693 -0.592493 -1.891547 + 5 1 0 0.438088 -0.007944 -1.560123 + 6 1 0 3.168832 -0.501868 0.928654 + 7 7 0 1.215682 0.252461 0.803532 + 8 6 0 1.395272 1.540508 0.525337 + 9 6 0 0.422989 2.495687 0.697761 + 10 1 0 -0.458967 2.243080 1.274839 + 11 8 0 -0.330816 1.832619 -1.162880 + 12 7 0 -0.490445 0.604152 -1.264931 + 13 6 0 0.287977 -0.239686 1.837961 + 14 1 0 -0.701326 -0.421962 1.415170 + 15 1 0 0.194137 0.506942 2.624851 + 16 6 0 0.933115 -1.540678 2.307082 + 17 1 0 0.195166 -2.242656 2.688936 + 18 1 0 1.659055 -1.335481 3.094641 + 19 6 0 1.647296 -2.041083 1.055404 + 20 1 0 2.425930 -2.772544 1.252833 + 21 6 0 -1.666902 0.015665 -0.790762 + 22 6 0 -2.667368 0.773420 -0.185489 + 23 6 0 -3.791564 0.128116 0.307263 + 24 6 0 -3.918433 -1.251216 0.195106 + 25 6 0 -2.915226 -1.997243 -0.418215 + 26 6 0 -1.785170 -1.369996 -0.910500 + 27 1 0 -2.558780 1.846683 -0.117228 + 28 1 0 -4.575102 0.706004 0.778883 + 29 1 0 -4.799598 -1.745843 0.580846 + 30 1 0 -3.016128 -3.070200 -0.510422 + 31 1 0 -0.992454 -1.932101 -1.388896 + 32 1 0 0.926901 -2.478595 0.360005 + 33 6 0 0.635491 3.923916 0.341713 + 34 1 0 0.684260 4.553087 1.232901 + 35 1 0 1.554809 4.056636 -0.227603 + 36 1 0 -0.199008 4.284653 -0.264133 + 37 1 0 2.291154 1.780827 -0.038433 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4915967 0.3308467 0.2696853 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.4533038128 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.4505823260 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.4432486572 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45954 LenP2D= 93889. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.37D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999997 -0.000544 0.000096 0.002553 Ang= -0.30 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20530368. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 749. + Iteration 1 A*A^-1 deviation from orthogonality is 4.87D-15 for 768 749. + Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 749. + Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1338 1269. + Error on total polarization charges = 0.04347 + SCF Done: E(RM062X) = -879.404444010 A.U. after 10 cycles + NFock= 10 Conv=0.99D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45954 LenP2D= 93889. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000002823 0.000026357 0.000000481 + 2 6 0.000021975 -0.000037244 -0.000001622 + 3 8 0.000004908 0.000002764 0.000008566 + 4 8 -0.000001601 0.000012096 0.000007257 + 5 1 0.000020391 -0.000011461 0.000001098 + 6 1 -0.000004223 -0.000010452 0.000018795 + 7 7 0.000002837 -0.000020204 -0.000003632 + 8 6 -0.000008743 -0.000018006 -0.000013187 + 9 6 -0.000006380 0.000011749 0.000009399 + 10 1 -0.000006629 0.000007405 -0.000007297 + 11 8 0.000008661 0.000032124 -0.000015314 + 12 7 -0.000002902 -0.000011510 0.000014916 + 13 6 0.000000461 -0.000004985 0.000006648 + 14 1 -0.000015180 0.000003320 -0.000007828 + 15 1 -0.000003733 0.000005582 0.000005458 + 16 6 -0.000006162 0.000011488 -0.000008795 + 17 1 -0.000001128 0.000002259 0.000008139 + 18 1 -0.000008205 0.000003626 0.000005113 + 19 6 -0.000000868 -0.000007671 0.000011156 + 20 1 -0.000005858 -0.000001816 0.000002203 + 21 6 0.000005989 -0.000006922 0.000013393 + 22 6 0.000001466 -0.000000048 -0.000007696 + 23 6 0.000000512 0.000006270 -0.000007677 + 24 6 -0.000001444 0.000001570 -0.000007780 + 25 6 -0.000004736 0.000001081 0.000001303 + 26 6 0.000007408 0.000006858 0.000008857 + 27 1 0.000003106 0.000002797 -0.000008137 + 28 1 -0.000001456 0.000004210 -0.000008641 + 29 1 -0.000002717 0.000004507 -0.000005305 + 30 1 -0.000002412 0.000000964 -0.000000562 + 31 1 0.000003064 -0.000004808 0.000000307 + 32 1 -0.000009204 0.000005678 0.000003380 + 33 6 0.000010935 -0.000008112 -0.000005216 + 34 1 -0.000006228 0.000000921 -0.000003072 + 35 1 0.000005549 -0.000002021 -0.000004003 + 36 1 0.000003645 -0.000001239 -0.000009947 + 37 1 0.000001725 -0.000007128 -0.000000759 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000037244 RMS 0.000009355 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000168406 RMS 0.000023054 + Search for a saddle point. + Step number 63 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 17 21 23 24 25 + 27 28 35 37 38 + 39 40 41 42 43 + 44 45 46 48 49 + 51 52 53 55 56 + 58 59 60 61 62 + 63 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 + Eigenvalues --- -0.16350 0.00068 0.00180 0.00205 0.00451 + Eigenvalues --- 0.00584 0.01192 0.01516 0.01699 0.01810 + Eigenvalues --- 0.01901 0.01986 0.02126 0.02233 0.02323 + Eigenvalues --- 0.02391 0.02422 0.02614 0.02877 0.02904 + Eigenvalues --- 0.02939 0.03154 0.03546 0.03927 0.04012 + Eigenvalues --- 0.04254 0.04333 0.04670 0.04945 0.05162 + Eigenvalues --- 0.05507 0.05544 0.05654 0.05945 0.06167 + Eigenvalues --- 0.06448 0.06862 0.07163 0.07443 0.09002 + Eigenvalues --- 0.09254 0.09569 0.10464 0.10687 0.10910 + Eigenvalues --- 0.11305 0.11932 0.12061 0.12333 0.12864 + Eigenvalues --- 0.13688 0.14465 0.14734 0.15504 0.15980 + Eigenvalues --- 0.17572 0.18124 0.18905 0.18974 0.19513 + Eigenvalues --- 0.20148 0.21163 0.21655 0.22086 0.22791 + Eigenvalues --- 0.24359 0.24421 0.27093 0.27565 0.27731 + Eigenvalues --- 0.29048 0.30192 0.30423 0.31868 0.32714 + Eigenvalues --- 0.32847 0.32896 0.33166 0.33211 0.33492 + Eigenvalues --- 0.33681 0.33829 0.34134 0.34285 0.34421 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35717 0.35728 + Eigenvalues --- 0.35758 0.36631 0.38289 0.41079 0.42684 + Eigenvalues --- 0.45127 0.45787 0.47265 0.50682 0.52205 + Eigenvalues --- 0.54388 0.62954 0.79064 1.31970 2.89645 + Eigenvectors required to have negative eigenvalues: + R7 R15 R8 R11 R9 + 1 -0.43189 -0.37161 0.29285 -0.24911 0.22207 + D26 D24 D39 A2 A8 + 1 0.21639 0.17981 0.15741 0.15056 0.13635 + RFO step: Lambda0=2.863964622D-08 Lambda=-3.72261755D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00245772 RMS(Int)= 0.00000224 + Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000019 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91264 -0.00002 0.00000 0.00002 0.00002 2.91266 + R2 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06225 + R3 2.78003 -0.00000 0.00000 -0.00008 -0.00008 2.77995 + R4 2.89130 -0.00000 0.00000 -0.00006 -0.00006 2.89125 + R5 2.31547 -0.00000 0.00000 -0.00002 -0.00002 2.31545 + R6 2.40650 -0.00003 0.00000 0.00001 0.00001 2.40651 + R7 2.55560 -0.00001 0.00000 0.00056 0.00056 2.55616 + R8 2.17440 0.00001 0.00000 -0.00029 -0.00029 2.17410 + R9 2.51320 -0.00001 0.00000 -0.00010 -0.00010 2.51310 + R10 2.78559 0.00000 0.00000 0.00005 0.00005 2.78564 + R11 2.59618 0.00002 0.00000 0.00013 0.00013 2.59630 + R12 2.05120 -0.00000 0.00000 -0.00001 -0.00001 2.05119 + R13 2.04813 0.00000 0.00000 0.00001 0.00001 2.04814 + R14 2.81040 -0.00001 0.00000 -0.00004 -0.00004 2.81037 + R15 2.34891 0.00003 0.00000 0.00016 0.00016 2.34908 + R16 2.64238 0.00000 0.00000 -0.00001 -0.00001 2.64236 + R17 2.06205 0.00001 0.00000 0.00001 0.00001 2.06206 + R18 2.05751 0.00001 0.00000 0.00005 0.00005 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4.628462 + 24 C 4.921867 4.162375 4.626268 3.537974 5.091209 + 25 C 4.679949 3.655695 4.292368 3.277647 5.020321 + 26 C 3.526511 2.387365 3.621939 2.735466 4.465986 + 27 H 2.460946 2.671795 4.034954 3.305678 4.113819 + 28 H 4.801251 4.568538 5.065497 4.082026 5.120683 + 29 H 5.984593 5.243889 5.451151 4.385705 5.848197 + 30 H 5.628059 4.522149 4.942059 4.010349 5.738360 + 31 H 3.829309 2.588565 3.860687 3.199236 4.844350 + 32 H 4.737425 3.756299 2.758028 2.829358 3.818514 + 33 C 2.751554 3.856096 4.437592 4.668594 4.134473 + 34 H 3.764401 4.817918 4.846706 5.164016 4.307868 + 35 H 3.062231 4.144757 4.932285 5.274368 4.753507 + 36 H 2.614658 3.825112 5.012148 5.018942 4.773838 + 37 H 2.853096 3.259195 3.408234 3.988942 3.621333 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087730 0.000000 + 18 H 1.090559 1.769255 0.000000 + 19 C 1.525493 2.194865 2.157883 0.000000 + 20 H 2.203997 2.705501 2.458703 1.086411 0.000000 + 21 C 4.329566 4.541227 5.287294 4.310951 5.352582 + 22 C 4.949976 5.050103 5.822862 5.295414 6.366861 + 23 C 5.391239 5.208099 6.291464 5.899269 6.921248 + 24 C 5.293781 4.903587 6.281416 5.682061 6.603393 + 25 C 4.731129 4.394037 5.798851 4.788823 5.642543 + 26 C 4.209667 4.191743 5.277196 4.006070 4.930672 + 27 H 5.433971 5.669564 6.183455 5.844022 6.930207 + 28 H 6.138846 5.919288 6.954404 6.804230 7.828205 + 29 H 5.984869 5.435936 6.936845 6.466230 7.322789 + 30 H 5.079370 4.597752 6.145404 5.019273 5.719859 + 31 H 4.179662 4.250423 5.237095 3.592510 4.393155 + 32 H 2.161165 2.452394 3.052967 1.092683 1.769413 + 33 C 5.815777 6.612841 6.027495 6.091817 6.991920 + 34 H 6.194257 6.968003 6.256718 6.666821 7.531340 + 35 H 6.176927 7.073843 6.338102 6.231796 7.042806 + 36 H 6.467581 7.174090 6.808718 6.719390 7.680534 + 37 H 4.288141 5.293941 4.467360 4.027292 4.735869 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393370 0.000000 + 23 C 2.394279 1.386740 0.000000 + 24 C 2.765221 2.410220 1.389684 0.000000 + 25 C 2.397694 2.791426 2.410680 1.392532 0.000000 + 26 C 1.395838 2.428586 2.784395 2.405685 1.383046 + 27 H 2.145148 1.080900 2.157185 3.397527 3.872114 + 28 H 3.376105 2.138700 1.081810 2.145388 3.390531 + 29 H 3.846840 3.388272 2.145396 1.081619 2.147598 + 30 H 3.379586 3.873048 3.391028 2.149564 1.081631 + 31 H 2.146270 3.401958 3.867354 3.396173 2.154867 + 32 H 3.771706 4.872528 5.385909 4.995681 3.943093 + 33 C 4.675061 4.594749 5.831368 6.894581 6.945354 + 34 H 5.496176 5.246804 6.361125 7.479341 7.653573 + 35 H 5.198565 5.348633 6.655872 7.635658 7.527375 + 36 H 4.544786 4.292654 5.523369 6.684857 6.845434 + 37 H 4.397883 5.061527 6.312120 6.913331 6.442810 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402144 0.000000 + 28 H 3.866193 2.483905 0.000000 + 29 H 3.384107 4.291258 2.470060 0.000000 + 30 H 2.136828 4.953720 4.283965 2.474980 0.000000 + 31 H 1.083157 4.283649 4.949160 4.290548 2.482359 + 32 H 3.186010 5.570940 6.366578 5.772485 4.074742 + 33 C 5.953850 3.838045 6.139518 7.857169 7.935271 + 34 H 6.765133 4.434676 6.531578 8.376156 8.650483 + 35 H 6.408330 4.671135 7.057868 8.642569 8.470992 + 36 H 5.908141 3.396177 5.748287 7.631632 7.879458 + 37 H 5.224282 4.850960 6.997334 7.942569 7.204445 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.645043 0.000000 + 33 C 6.319307 6.406549 0.000000 + 34 H 7.192715 7.087935 1.091995 0.000000 + 35 H 6.610537 6.589113 1.089440 1.771322 0.000000 + 36 H 6.367144 6.881103 1.092511 1.758764 1.768954 + 37 H 5.136113 4.488499 2.734761 3.447661 2.399501 + 36 37 + 36 H 0.000000 + 37 H 3.538324 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.221288 -0.762154 0.450643 + 2 6 0 2.507172 -0.941558 -1.053264 + 3 8 0 3.577574 -1.473250 -1.323185 + 4 8 0 1.613954 -0.591368 -1.890675 + 5 1 0 0.439621 -0.007378 -1.559624 + 6 1 0 3.166517 -0.507637 0.933026 + 7 7 0 1.215122 0.250926 0.804757 + 8 6 0 1.396035 1.538852 0.527122 + 9 6 0 0.424416 2.494832 0.699386 + 10 1 0 -0.458138 2.242795 1.275812 + 11 8 0 -0.328480 1.833281 -1.162321 + 12 7 0 -0.488778 0.604858 -1.264904 + 13 6 0 0.285994 -0.240586 1.838248 + 14 1 0 -0.704115 -0.418180 1.415346 + 15 1 0 0.195052 0.504539 2.626940 + 16 6 0 0.926767 -1.544838 2.304366 + 17 1 0 0.186239 -2.245827 2.683036 + 18 1 0 1.652052 -1.344141 3.093670 + 19 6 0 1.641420 -2.043761 1.052377 + 20 1 0 2.417796 -2.777872 1.248874 + 21 6 0 -1.665825 0.016947 -0.791508 + 22 6 0 -2.666418 0.775334 -0.187238 + 23 6 0 -3.791287 0.130705 0.304870 + 24 6 0 -3.918713 -1.248599 0.193042 + 25 6 0 -2.915396 -1.995262 -0.419325 + 26 6 0 -1.784683 -1.368682 -0.910958 + 27 1 0 -2.557365 1.848565 -0.119204 + 28 1 0 -4.574912 0.709097 0.775727 + 29 1 0 -4.800377 -1.742715 0.578294 + 30 1 0 -3.016742 -3.068198 -0.511324 + 31 1 0 -0.991945 -1.931313 -1.388704 + 32 1 0 0.920812 -2.477294 0.354718 + 33 6 0 0.638350 3.923017 0.344098 + 34 1 0 0.686621 4.551791 1.235594 + 35 1 0 1.558310 4.055299 -0.224281 + 36 1 0 -0.195307 4.284584 -0.262422 + 37 1 0 2.292380 1.778601 -0.036148 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4918020 0.3309556 0.2697248 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.5807042351 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.5779825180 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.5706510221 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45955 LenP2D= 93892. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.37D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000383 0.000381 0.000345 Ang= -0.07 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20451963. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 457. + Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1073 959. + Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2604. + Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1769 234. + Error on total polarization charges = 0.04347 + SCF Done: E(RM062X) = -879.404444788 A.U. after 8 cycles + NFock= 8 Conv=0.63D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45955 LenP2D= 93892. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000005703 -0.000019457 0.000016999 + 2 6 -0.000002373 0.000010209 0.000013763 + 3 8 -0.000001481 -0.000009876 0.000005521 + 4 8 0.000012833 -0.000008451 -0.000006587 + 5 1 0.000013988 -0.000014529 -0.000014543 + 6 1 0.000001025 0.000003958 0.000004143 + 7 7 -0.000007337 -0.000013154 0.000010119 + 8 6 -0.000022111 0.000032687 -0.000014091 + 9 6 0.000017510 -0.000013012 -0.000010520 + 10 1 0.000002153 -0.000004498 -0.000003413 + 11 8 0.000017491 -0.000062888 0.000016211 + 12 7 -0.000010472 0.000058091 0.000020191 + 13 6 0.000002563 0.000013791 0.000003928 + 14 1 0.000005603 -0.000001962 -0.000000020 + 15 1 -0.000008981 0.000000128 -0.000001475 + 16 6 -0.000009126 -0.000002928 0.000011585 + 17 1 -0.000003659 0.000002810 0.000008894 + 18 1 -0.000002445 0.000005340 0.000001499 + 19 6 -0.000003936 0.000000936 -0.000001485 + 20 1 -0.000005574 -0.000004139 0.000009399 + 21 6 -0.000005576 0.000005733 -0.000010553 + 22 6 0.000000436 0.000004825 -0.000002326 + 23 6 -0.000000908 0.000003248 -0.000007092 + 24 6 -0.000001021 0.000004269 -0.000003953 + 25 6 0.000002379 0.000001459 -0.000003184 + 26 6 0.000000425 -0.000005510 -0.000003885 + 27 1 0.000002153 0.000000763 -0.000006852 + 28 1 -0.000000789 0.000005261 -0.000009546 + 29 1 -0.000003469 0.000004765 -0.000005972 + 30 1 -0.000001482 0.000002256 -0.000000221 + 31 1 -0.000000742 0.000000111 -0.000000181 + 32 1 -0.000000863 -0.000001959 0.000005951 + 33 6 0.000001372 0.000001563 -0.000009680 + 34 1 0.000000867 0.000001727 -0.000005705 + 35 1 0.000007752 -0.000001621 -0.000000429 + 36 1 0.000005572 -0.000000034 -0.000009873 + 37 1 0.000003922 0.000000086 0.000003383 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000062888 RMS 0.000011640 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000105663 RMS 0.000014275 + Search for a saddle point. + Step number 64 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 17 21 23 24 25 + 27 28 30 35 37 + 38 39 40 41 42 + 43 44 45 46 48 + 49 51 52 53 55 + 56 58 59 60 61 + 62 63 64 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 + Eigenvalues --- -0.16120 0.00087 0.00175 0.00186 0.00423 + Eigenvalues --- 0.00567 0.01076 0.01495 0.01699 0.01810 + Eigenvalues --- 0.01901 0.01985 0.02132 0.02237 0.02307 + Eigenvalues --- 0.02392 0.02424 0.02614 0.02877 0.02906 + Eigenvalues --- 0.02941 0.03186 0.03551 0.03932 0.04012 + Eigenvalues --- 0.04267 0.04328 0.04670 0.04944 0.05189 + Eigenvalues --- 0.05505 0.05544 0.05653 0.05941 0.06168 + Eigenvalues --- 0.06432 0.06885 0.07163 0.07437 0.09002 + Eigenvalues --- 0.09217 0.09566 0.10464 0.10690 0.10910 + Eigenvalues --- 0.11305 0.11932 0.12061 0.12333 0.12855 + Eigenvalues --- 0.13689 0.14456 0.14730 0.15497 0.15990 + Eigenvalues --- 0.17577 0.18123 0.18907 0.18980 0.19514 + Eigenvalues --- 0.20107 0.21166 0.21644 0.22092 0.22794 + Eigenvalues --- 0.24357 0.24426 0.27076 0.27563 0.27724 + Eigenvalues --- 0.29046 0.30166 0.30425 0.31871 0.32714 + Eigenvalues --- 0.32847 0.32897 0.33166 0.33212 0.33492 + Eigenvalues --- 0.33685 0.33829 0.34134 0.34286 0.34420 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35717 0.35728 + Eigenvalues --- 0.35758 0.36633 0.38301 0.41079 0.42692 + Eigenvalues --- 0.45135 0.45801 0.47278 0.50682 0.52208 + Eigenvalues --- 0.54391 0.62935 0.79063 1.32541 2.90113 + Eigenvectors required to have negative eigenvalues: + R7 R15 R8 R11 R9 + 1 -0.44242 -0.36956 0.30395 -0.24759 0.22159 + D26 D24 A2 D39 A8 + 1 0.20962 0.17174 0.15185 0.14554 0.13860 + RFO step: Lambda0=3.592649192D-09 Lambda=-1.24302530D-07. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00084590 RMS(Int)= 0.00000037 + Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000002 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91266 -0.00001 0.00000 -0.00002 -0.00002 2.91264 + R2 2.06225 0.00000 0.00000 0.00001 0.00001 2.06226 + R3 2.77995 0.00000 0.00000 0.00003 0.00003 2.77998 + R4 2.89125 -0.00000 0.00000 0.00000 0.00000 2.89125 + R5 2.31545 -0.00000 0.00000 0.00000 0.00000 2.31545 + R6 2.40651 -0.00002 0.00000 0.00001 0.00001 2.40652 + R7 2.55616 -0.00000 0.00000 -0.00040 -0.00040 2.55576 + R8 2.17410 0.00001 0.00000 0.00028 0.00028 2.17439 + R9 2.51310 0.00003 0.00000 0.00002 0.00002 2.51312 + R10 2.78564 -0.00000 0.00000 0.00000 0.00000 2.78564 + R11 2.59630 -0.00002 0.00000 -0.00004 -0.00004 2.59627 + R12 2.05119 0.00000 0.00000 -0.00000 -0.00000 2.05119 + R13 2.04814 0.00000 0.00000 -0.00001 -0.00001 2.04814 + R14 2.81037 0.00001 0.00000 0.00001 0.00001 2.81038 + R15 2.34908 -0.00006 0.00000 -0.00006 -0.00006 2.34901 + R16 2.64236 -0.00000 0.00000 -0.00001 -0.00001 2.64236 + R17 2.06206 -0.00001 0.00000 -0.00001 -0.00001 2.06205 + R18 2.05756 -0.00000 0.00000 -0.00002 -0.00002 2.05754 + R19 2.88388 0.00001 0.00000 -0.00002 -0.00002 2.88386 + R20 2.05551 0.00000 0.00000 -0.00000 -0.00000 2.05551 + R21 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 + R22 2.88276 0.00000 0.00000 0.00000 0.00000 2.88277 + R23 2.05302 0.00000 0.00000 -0.00000 -0.00000 2.05302 + R24 2.06487 -0.00000 0.00000 0.00001 0.00001 2.06488 + R25 2.63309 0.00000 0.00000 -0.00000 -0.00000 2.63308 + R26 2.63775 0.00000 0.00000 0.00001 0.00001 2.63776 + R27 2.62056 -0.00000 0.00000 0.00000 0.00000 2.62056 + R28 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04260 + R29 2.62612 0.00000 0.00000 -0.00000 -0.00000 2.62612 + R30 2.04432 -0.00000 0.00000 0.00000 0.00000 2.04432 + R31 2.63150 0.00000 0.00000 0.00000 0.00000 2.63151 + R32 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 + R33 2.61358 -0.00000 0.00000 -0.00001 -0.00001 2.61357 + R34 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04399 + R35 2.04687 -0.00000 0.00000 -0.00000 -0.00000 2.04687 + R36 2.06357 0.00000 0.00000 -0.00001 -0.00001 2.06356 + R37 2.05874 0.00000 0.00000 -0.00000 -0.00000 2.05874 + R38 2.06455 0.00000 0.00000 0.00002 0.00002 2.06457 + A1 1.87317 -0.00000 0.00000 -0.00010 -0.00010 1.87307 + A2 2.02850 -0.00003 0.00000 0.00007 0.00007 2.02858 + A3 1.93536 0.00002 0.00000 0.00001 0.00001 1.93537 + A4 1.90223 0.00001 0.00000 -0.00003 -0.00003 1.90220 + A5 1.92814 -0.00000 0.00000 0.00002 0.00002 1.92816 + A6 1.79565 0.00001 0.00000 0.00004 0.00004 1.79570 + A7 2.01251 0.00003 0.00000 -0.00010 -0.00010 2.01242 + A8 2.07090 -0.00005 0.00000 0.00019 0.00019 2.07109 + A9 2.19840 0.00002 0.00000 -0.00010 -0.00010 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5.275195 4.752899 + 36 H 2.613594 3.824192 5.012308 5.019929 4.773798 + 37 H 2.853033 3.259307 3.408261 3.989246 3.621368 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087729 0.000000 + 18 H 1.090564 1.769283 0.000000 + 19 C 1.525496 2.194921 2.157860 0.000000 + 20 H 2.204011 2.705443 2.458813 1.086411 0.000000 + 21 C 4.330678 4.543052 5.288070 4.311852 5.353497 + 22 C 4.950554 5.051343 5.823137 5.295850 6.367333 + 23 C 5.392165 5.209731 6.292305 5.899853 6.921920 + 24 C 5.295460 4.906154 6.283202 5.683122 6.604609 + 25 C 4.733394 4.397334 5.801184 4.790389 5.644280 + 26 C 4.211735 4.194692 5.279094 4.007681 4.932346 + 27 H 5.433949 5.670119 6.182976 5.844084 6.930272 + 28 H 6.139435 5.920483 6.954912 6.804573 7.828628 + 29 H 5.986638 5.438581 6.938882 6.467307 7.324069 + 30 H 5.082076 4.601596 6.148356 5.021168 5.722032 + 31 H 4.182086 4.253682 5.239349 3.594628 4.395350 + 32 H 2.161181 2.452592 3.053002 1.092687 1.769408 + 33 C 5.815541 6.612861 6.026483 6.091866 6.991852 + 34 H 6.194183 6.967895 6.256069 6.667235 7.531778 + 35 H 6.176360 7.073602 6.336406 6.231773 7.042538 + 36 H 6.467487 7.174463 6.807974 6.719133 7.680130 + 37 H 4.287829 5.293854 4.466247 4.027317 4.735753 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393368 0.000000 + 23 C 2.394275 1.386742 0.000000 + 24 C 2.765220 2.410225 1.389683 0.000000 + 25 C 2.397694 2.791433 2.410682 1.392535 0.000000 + 26 C 1.395842 2.428592 2.784393 2.405683 1.383042 + 27 H 2.145150 1.080900 2.157187 3.397530 3.872121 + 28 H 3.376099 2.138698 1.081810 2.145389 3.390534 + 29 H 3.846839 3.388276 2.145395 1.081620 2.147601 + 30 H 3.379587 3.873054 3.391029 2.149567 1.081631 + 31 H 2.146266 3.401957 3.867351 3.396175 2.154869 + 32 H 3.772789 4.873111 5.386460 4.996534 3.944473 + 33 C 4.675047 4.594659 5.831424 6.894768 6.945578 + 34 H 5.495616 5.245737 6.360140 7.478727 7.653289 + 35 H 5.199435 5.349393 6.656646 7.636519 7.528299 + 36 H 4.544322 4.292677 5.523706 6.685060 6.845302 + 37 H 4.398108 5.061568 6.312279 6.913685 6.443295 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402152 0.000000 + 28 H 3.866191 2.483901 0.000000 + 29 H 3.384105 4.291260 2.470061 0.000000 + 30 H 2.136824 4.953727 4.283968 2.474984 0.000000 + 31 H 1.083156 4.283648 4.949157 4.290553 2.482366 + 32 H 3.187694 5.571283 6.366904 5.773248 4.076326 + 33 C 5.954002 3.837741 6.139535 7.857406 7.935559 + 34 H 6.764929 4.433122 6.530329 8.375544 8.650379 + 35 H 6.409259 4.671773 7.058556 8.643427 8.471942 + 36 H 5.907697 3.396308 5.748912 7.631989 7.879290 + 37 H 5.224747 4.850778 6.997402 7.942957 7.205033 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.647428 0.000000 + 33 C 6.319471 6.406916 0.000000 + 34 H 7.192777 7.088434 1.091989 0.000000 + 35 H 6.611469 6.589735 1.089440 1.771318 0.000000 + 36 H 6.366442 6.881102 1.092524 1.758776 1.768957 + 37 H 5.136679 4.488891 2.734751 3.448559 2.399354 + 36 37 + 36 H 0.000000 + 37 H 3.537513 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.221608 -0.761644 0.450322 + 2 6 0 2.506664 -0.941911 -1.053629 + 3 8 0 3.576658 -1.474347 -1.323703 + 4 8 0 1.613395 -0.591646 -1.890962 + 5 1 0 0.439316 -0.007681 -1.559845 + 6 1 0 3.167087 -0.506497 0.931889 + 7 7 0 1.215373 0.251369 0.804494 + 8 6 0 1.396006 1.539270 0.526502 + 9 6 0 0.424255 2.495096 0.698725 + 10 1 0 -0.458118 2.242987 1.275390 + 11 8 0 -0.328903 1.833005 -1.162376 + 12 7 0 -0.489148 0.604598 -1.264833 + 13 6 0 0.286629 -0.240129 1.838337 + 14 1 0 -0.703284 -0.418975 1.415514 + 15 1 0 0.194982 0.505478 2.626479 + 16 6 0 0.928501 -1.543526 2.305303 + 17 1 0 0.188700 -2.244621 2.685192 + 18 1 0 1.654264 -1.341582 3.093857 + 19 6 0 1.642586 -2.043079 1.053238 + 20 1 0 2.419353 -2.776765 1.249771 + 21 6 0 -1.666102 0.016661 -0.791247 + 22 6 0 -2.666486 0.774911 -0.186463 + 23 6 0 -3.791245 0.130175 0.305764 + 24 6 0 -3.918749 -1.249091 0.193582 + 25 6 0 -2.915625 -1.995617 -0.419274 + 26 6 0 -1.785037 -1.368935 -0.911052 + 27 1 0 -2.557383 1.848119 -0.118156 + 28 1 0 -4.574722 0.708465 0.776995 + 29 1 0 -4.800333 -1.743284 0.578921 + 30 1 0 -3.017032 -3.068523 -0.511548 + 31 1 0 -0.992450 -1.931443 -1.389193 + 32 1 0 0.921725 -2.477373 0.356306 + 33 6 0 0.637841 3.923237 0.343027 + 34 1 0 0.684523 4.552478 1.234271 + 35 1 0 1.558492 4.055787 -0.224167 + 36 1 0 -0.195210 4.284004 -0.264823 + 37 1 0 2.292224 1.779060 -0.036953 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4917387 0.3309302 0.2697189 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.5523415174 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.5496198624 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.5422880385 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45955 LenP2D= 93891. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.37D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 0.000130 -0.000106 -0.000054 Ang= 0.02 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20451963. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2586. + Iteration 1 A*A^-1 deviation from orthogonality is 5.60D-15 for 1469 949. + Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 226. + Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2005 580. + Error on total polarization charges = 0.04347 + SCF Done: E(RM062X) = -879.404444742 A.U. after 7 cycles + NFock= 7 Conv=0.43D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45955 LenP2D= 93891. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000008000 -0.000001918 0.000006748 + 2 6 0.000014792 -0.000007309 0.000003118 + 3 8 0.000002275 -0.000005337 0.000007659 + 4 8 -0.000002487 -0.000000569 0.000003910 + 5 1 0.000012122 -0.000005978 0.000002249 + 6 1 -0.000001447 -0.000000375 0.000006921 + 7 7 -0.000005775 -0.000014557 -0.000001678 + 8 6 -0.000004526 0.000006398 0.000000556 + 9 6 0.000007494 0.000000538 -0.000001018 + 10 1 -0.000001805 0.000001653 -0.000005265 + 11 8 0.000007353 -0.000007581 -0.000001410 + 12 7 -0.000000354 0.000009972 0.000000893 + 13 6 0.000002079 0.000005316 0.000002990 + 14 1 -0.000004768 0.000000733 -0.000003688 + 15 1 -0.000005413 0.000002818 0.000000011 + 16 6 -0.000006063 0.000002303 0.000002797 + 17 1 -0.000005210 0.000003078 0.000005855 + 18 1 -0.000005348 0.000003446 0.000004656 + 19 6 -0.000001981 -0.000002526 0.000007924 + 20 1 -0.000004535 -0.000001932 0.000008459 + 21 6 0.000000688 -0.000004176 0.000002317 + 22 6 -0.000001476 0.000002420 -0.000006165 + 23 6 0.000000279 0.000005548 -0.000006839 + 24 6 -0.000000996 0.000002785 -0.000006158 + 25 6 -0.000002273 0.000001011 -0.000000989 + 26 6 0.000002882 0.000000278 0.000001406 + 27 1 0.000002023 0.000001576 -0.000007337 + 28 1 -0.000001101 0.000004733 -0.000008782 + 29 1 -0.000002989 0.000004828 -0.000005339 + 30 1 -0.000002023 0.000001638 -0.000000320 + 31 1 0.000000764 -0.000001847 0.000001301 + 32 1 -0.000002387 0.000000090 0.000006274 + 33 6 0.000002315 -0.000002063 -0.000006592 + 34 1 0.000002484 0.000000834 -0.000005565 + 35 1 0.000005162 -0.000001894 -0.000003658 + 36 1 0.000005004 0.000000154 -0.000007076 + 37 1 0.000003240 -0.000004087 0.000001836 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000014792 RMS 0.000004803 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000053582 RMS 0.000006607 + Search for a saddle point. + Step number 65 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 17 21 23 24 25 + 27 28 35 37 38 + 39 40 41 42 43 + 44 45 46 48 49 + 51 52 53 55 56 + 58 59 60 61 62 + 63 64 65 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 + Eigenvalues --- -0.16237 0.00057 0.00161 0.00194 0.00396 + Eigenvalues --- 0.00592 0.01083 0.01464 0.01699 0.01808 + Eigenvalues --- 0.01901 0.01998 0.02136 0.02234 0.02296 + Eigenvalues --- 0.02391 0.02424 0.02608 0.02876 0.02905 + Eigenvalues --- 0.02941 0.03227 0.03545 0.03935 0.04013 + Eigenvalues --- 0.04285 0.04328 0.04667 0.04947 0.05203 + Eigenvalues --- 0.05509 0.05545 0.05651 0.05946 0.06169 + Eigenvalues --- 0.06432 0.06908 0.07161 0.07441 0.09012 + Eigenvalues --- 0.09200 0.09565 0.10464 0.10694 0.10910 + Eigenvalues --- 0.11305 0.11932 0.12061 0.12333 0.12850 + Eigenvalues --- 0.13690 0.14454 0.14725 0.15490 0.16014 + Eigenvalues --- 0.17586 0.18126 0.18907 0.18991 0.19525 + Eigenvalues --- 0.20104 0.21169 0.21636 0.22096 0.22800 + Eigenvalues --- 0.24359 0.24432 0.27063 0.27562 0.27722 + Eigenvalues --- 0.29046 0.30145 0.30429 0.31875 0.32714 + Eigenvalues --- 0.32847 0.32899 0.33167 0.33213 0.33492 + Eigenvalues --- 0.33689 0.33829 0.34135 0.34286 0.34420 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35717 0.35729 + Eigenvalues --- 0.35758 0.36634 0.38349 0.41079 0.42699 + Eigenvalues --- 0.45142 0.45815 0.47295 0.50683 0.52214 + Eigenvalues --- 0.54393 0.62918 0.79063 1.33100 2.90542 + Eigenvectors required to have negative eigenvalues: + R7 R15 R8 R11 R9 + 1 0.44802 0.36645 -0.31142 0.24564 -0.22028 + D26 D24 A2 A8 D39 + 1 -0.20528 -0.16436 -0.15162 -0.14101 -0.13785 + RFO step: Lambda0=8.468745150D-10 Lambda=-1.68554022D-08. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00047696 RMS(Int)= 0.00000011 + Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91264 -0.00001 0.00000 -0.00000 -0.00000 2.91264 + R2 2.06226 0.00000 0.00000 -0.00000 -0.00000 2.06226 + R3 2.77998 -0.00000 0.00000 0.00003 0.00003 2.78001 + R4 2.89125 0.00000 0.00000 0.00002 0.00002 2.89127 + R5 2.31545 0.00000 0.00000 -0.00001 -0.00001 2.31544 + R6 2.40652 -0.00001 0.00000 0.00001 0.00001 2.40653 + R7 2.55576 -0.00000 0.00000 -0.00013 -0.00013 2.55563 + R8 2.17439 0.00001 0.00000 0.00005 0.00005 2.17443 + R9 2.51312 0.00001 0.00000 0.00002 0.00002 2.51314 + R10 2.78564 -0.00000 0.00000 0.00000 0.00000 2.78564 + R11 2.59627 -0.00000 0.00000 0.00001 0.00001 2.59627 + R12 2.05119 -0.00000 0.00000 0.00000 0.00000 2.05119 + R13 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 + R14 2.81038 0.00000 0.00000 0.00001 0.00001 2.81038 + R15 2.34901 -0.00001 0.00000 0.00002 0.00002 2.34904 + R16 2.64236 0.00000 0.00000 0.00001 0.00001 2.64237 + R17 2.06205 0.00000 0.00000 0.00001 0.00001 2.06206 + R18 2.05754 -0.00000 0.00000 -0.00001 -0.00001 2.05754 + R19 2.88386 0.00000 0.00000 -0.00003 -0.00003 2.88383 + R20 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 + R21 2.06087 0.00000 0.00000 0.00001 0.00001 2.06087 + R22 2.88277 0.00000 0.00000 -0.00002 -0.00002 2.88275 + R23 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05301 + R24 2.06488 -0.00000 0.00000 0.00000 0.00000 2.06488 + R25 2.63308 0.00000 0.00000 0.00000 0.00000 2.63309 + R26 2.63776 0.00000 0.00000 -0.00001 -0.00001 2.63775 + R27 2.62056 -0.00000 0.00000 -0.00001 -0.00001 2.62055 + R28 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04261 + R29 2.62612 0.00000 0.00000 0.00001 0.00001 2.62613 + R30 2.04432 -0.00000 0.00000 0.00000 0.00000 2.04432 + R31 2.63151 -0.00000 0.00000 -0.00001 -0.00001 2.63150 + R32 2.04396 -0.00000 0.00000 0.00000 0.00000 2.04397 + R33 2.61357 0.00000 0.00000 0.00001 0.00001 2.61358 + R34 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 + R35 2.04687 0.00000 0.00000 0.00000 0.00000 2.04687 + R36 2.06356 0.00000 0.00000 -0.00000 -0.00000 2.06356 + R37 2.05874 0.00000 0.00000 0.00000 0.00000 2.05874 + R38 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 + A1 1.87307 0.00000 0.00000 -0.00001 -0.00001 1.87307 + A2 2.02858 -0.00001 0.00000 0.00003 0.00003 2.02861 + A3 1.93537 0.00001 0.00000 0.00001 0.00001 1.93538 + A4 1.90220 0.00000 0.00000 -0.00005 -0.00005 1.90215 + A5 1.92816 -0.00000 0.00000 -0.00002 -0.00002 1.92814 + A6 1.79570 0.00000 0.00000 0.00003 0.00003 1.79573 + A7 2.01242 0.00003 0.00000 0.00001 0.00001 2.01243 + A8 2.07109 -0.00005 0.00000 -0.00004 -0.00004 2.07106 + A9 2.19831 0.00002 0.00000 0.00003 0.00003 2.19834 + A10 2.17331 -0.00005 0.00000 0.00000 0.00000 2.17331 + A11 2.12191 -0.00000 0.00000 -0.00008 -0.00008 2.12183 + A12 1.95002 0.00000 0.00000 -0.00002 -0.00002 1.95000 + A13 2.15925 0.00000 0.00000 0.00001 0.00001 2.15926 + A14 2.15492 0.00001 0.00000 0.00007 0.00007 2.15499 + A15 2.02039 -0.00001 0.00000 -0.00005 -0.00005 2.02034 + A16 2.08906 -0.00000 0.00000 -0.00002 -0.00002 2.08904 + A17 2.07225 0.00000 0.00000 0.00004 0.00004 2.07229 + A18 2.13711 -0.00000 0.00000 -0.00002 -0.00002 2.13709 + A19 2.05732 -0.00000 0.00000 -0.00001 -0.00001 2.05731 + A20 2.02970 -0.00000 0.00000 -0.00002 -0.00002 2.02968 + A21 2.14396 0.00000 0.00000 0.00002 0.00002 2.14398 + A22 2.08991 0.00000 0.00000 -0.00001 -0.00001 2.08990 + A23 1.93313 -0.00000 0.00000 -0.00002 -0.00002 1.93311 + A24 1.90962 0.00000 0.00000 0.00004 0.00004 1.90966 + A25 1.80737 -0.00000 0.00000 -0.00005 -0.00005 1.80733 + A26 1.89269 0.00000 0.00000 0.00003 0.00003 1.89273 + A27 1.93922 0.00000 0.00000 -0.00005 -0.00005 1.93917 + A28 1.98098 0.00000 0.00000 0.00005 0.00005 1.98103 + A29 1.95121 -0.00000 0.00000 0.00003 0.00003 1.95123 + A30 1.92091 0.00000 0.00000 -0.00002 -0.00002 1.92089 + A31 1.79818 -0.00000 0.00000 -0.00005 -0.00005 1.79812 + A32 1.89594 -0.00000 0.00000 0.00001 0.00001 1.89595 + A33 1.97572 -0.00000 0.00000 0.00005 0.00005 1.97577 + A34 1.92047 0.00000 0.00000 -0.00001 -0.00001 1.92045 + A35 1.79909 -0.00000 0.00000 -0.00002 -0.00002 1.79907 + A36 1.94585 -0.00000 0.00000 -0.00000 -0.00000 1.94585 + A37 1.90839 0.00000 0.00000 0.00000 0.00000 1.90839 + A38 1.99035 0.00000 0.00000 0.00003 0.00003 1.99039 + A39 1.92286 -0.00000 0.00000 -0.00002 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--------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.339511 -0.613181 0.276987 + 2 6 0 2.494637 -0.859993 -1.236499 + 3 8 0 3.560511 -1.357604 -1.579433 + 4 8 0 1.512441 -0.594808 -2.002474 + 5 1 0 0.345935 -0.047737 -1.591492 + 6 1 0 3.311033 -0.290060 0.654711 + 7 7 0 1.320301 0.370462 0.674278 + 8 6 0 1.410423 1.648790 0.318782 + 9 6 0 0.411992 2.567532 0.534696 + 10 1 0 -0.400580 2.306624 1.202782 + 11 8 0 -0.473700 1.774822 -1.213572 + 12 7 0 -0.581167 0.536721 -1.240902 + 13 6 0 0.515419 -0.107362 1.813057 + 14 1 0 -0.498516 -0.353656 1.493713 + 15 1 0 0.458233 0.674113 2.569043 + 16 6 0 1.262121 -1.353311 2.280927 + 17 1 0 0.596413 -2.066182 2.762386 + 18 1 0 2.045790 -1.076631 2.987078 + 19 6 0 1.883113 -1.885767 0.993305 + 20 1 0 2.710474 -2.571825 1.151669 + 21 6 0 -1.679241 -0.077895 -0.631252 + 22 6 0 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4.155057 3.229918 2.767758 + 9 C 3.728094 4.384344 5.457967 4.201026 3.371153 + 10 H 4.109801 4.935569 6.071040 4.727751 3.729379 + 11 O 3.979759 3.969106 5.120625 3.190967 2.033801 + 12 N 3.486635 3.378076 4.566898 2.498708 1.150661 + 13 C 2.437760 3.712620 4.727015 3.973655 3.409286 + 14 H 3.098738 4.082817 5.189203 4.040473 3.213280 + 15 H 3.232623 4.580674 5.564337 4.860070 4.224183 + 16 C 2.392560 3.759621 4.492771 4.357237 4.188025 + 17 H 3.365533 4.587944 5.304653 5.070299 4.805529 + 18 H 2.765077 4.252881 4.819372 5.041056 4.991135 + 19 C 1.529996 2.529466 3.116344 3.283087 3.524548 + 20 H 2.176918 2.946235 3.107381 3.910562 4.414408 + 21 C 4.154732 4.289436 5.476468 3.512020 2.241497 + 22 C 5.163486 5.519196 6.732700 4.805212 3.484956 + 23 C 6.080513 6.531543 7.714530 5.878495 4.625753 + 24 C 6.165118 6.552444 7.650459 5.948285 4.858896 + 25 C 5.354432 5.559829 6.575234 4.964764 4.063115 + 26 C 4.274890 4.315033 5.378181 3.621253 2.687369 + 27 H 5.474956 5.857100 7.079599 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5.984609 5.243888 5.451567 4.385921 5.847280 + 30 H 5.628033 4.522125 4.942616 4.009666 5.738007 + 31 H 3.829237 2.588512 3.861062 3.198311 4.843968 + 32 H 4.739070 3.758302 2.757540 2.827761 3.818134 + 33 C 2.751427 3.856017 4.437807 4.670299 4.133912 + 34 H 3.763842 4.817488 4.847032 5.165577 4.307485 + 35 H 3.063532 4.145913 4.932235 5.275920 4.752625 + 36 H 2.613543 3.824151 5.012522 5.020919 4.773545 + 37 H 2.853119 3.259342 3.408231 3.989500 3.621289 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087729 0.000000 + 18 H 1.090568 1.769291 0.000000 + 19 C 1.525488 2.194947 2.157845 0.000000 + 20 H 2.204025 2.705428 2.458889 1.086408 0.000000 + 21 C 4.331176 4.544080 5.288255 4.312534 5.354260 + 22 C 4.951215 5.052557 5.823456 5.296613 6.368157 + 23 C 5.392894 5.211062 6.292809 5.900638 6.922843 + 24 C 5.296135 4.907452 6.283795 5.683862 6.605586 + 25 C 4.733921 4.398459 5.801682 4.791047 5.645225 + 26 C 4.212148 4.195658 5.279370 4.008296 4.933177 + 27 H 5.434617 5.671294 6.183222 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3.401960 3.867354 3.396175 2.154873 + 32 H 3.773851 4.874196 5.387485 4.997444 3.945313 + 33 C 4.675001 4.594614 5.831320 6.894633 6.945448 + 34 H 5.495402 5.245467 6.359766 7.478327 7.652935 + 35 H 5.199604 5.349538 6.656723 7.636575 7.528375 + 36 H 4.544325 4.292736 5.523761 6.685086 6.845297 + 37 H 4.398073 5.061563 6.312231 6.913595 6.443187 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402149 0.000000 + 28 H 3.866193 2.483903 0.000000 + 29 H 3.384106 4.291258 2.470060 0.000000 + 30 H 2.136828 4.953725 4.283967 2.474981 0.000000 + 31 H 1.083158 4.283649 4.949160 4.290553 2.482368 + 32 H 3.188635 5.572374 6.367924 5.774072 4.076953 + 33 C 5.953903 3.837765 6.139437 7.857251 7.935413 + 34 H 6.764657 4.432927 6.529934 8.375100 8.650009 + 35 H 6.409377 4.671962 7.058616 8.643455 8.472002 + 36 H 5.907672 3.396416 5.748998 7.632020 7.879272 + 37 H 5.224648 4.850831 6.997370 7.942855 7.204901 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.648179 0.000000 + 33 C 6.319382 6.407419 0.000000 + 34 H 7.192551 7.088821 1.091988 0.000000 + 35 H 6.611600 6.590224 1.089440 1.771316 0.000000 + 36 H 6.366395 6.881752 1.092525 1.758773 1.768953 + 37 H 5.136562 4.489170 2.734710 3.448665 2.399283 + 36 37 + 36 H 0.000000 + 37 H 3.537350 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.221888 -0.760992 0.450103 + 2 6 0 2.506713 -0.941556 -1.053856 + 3 8 0 3.576576 -1.474212 -1.323999 + 4 8 0 1.613402 -0.591175 -1.891101 + 5 1 0 0.439304 -0.007484 -1.559849 + 6 1 0 3.167327 -0.505139 0.931372 + 7 7 0 1.215173 0.251578 0.804238 + 8 6 0 1.395472 1.539587 0.526487 + 9 6 0 0.423482 2.495172 0.698721 + 10 1 0 -0.458931 2.242815 1.275218 + 11 8 0 -0.329432 1.833023 -1.162451 + 12 7 0 -0.489353 0.604557 -1.264851 + 13 6 0 0.286626 -0.240367 1.838046 + 14 1 0 -0.703011 -0.420305 1.415024 + 15 1 0 0.194099 0.505426 2.625904 + 16 6 0 0.929571 -1.543025 2.305549 + 17 1 0 0.190398 -2.244496 2.685964 + 18 1 0 1.655355 -1.340100 3.093836 + 19 6 0 1.643786 -2.042595 1.053576 + 20 1 0 2.421056 -2.775711 1.250236 + 21 6 0 -1.666141 0.016335 -0.791185 + 22 6 0 -2.666758 0.774393 -0.186543 + 23 6 0 -3.791345 0.129418 0.305751 + 24 6 0 -3.918465 -1.249902 0.193754 + 25 6 0 -2.915119 -1.996236 -0.418964 + 26 6 0 -1.784682 -1.369309 -0.910791 + 27 1 0 -2.557961 1.847644 -0.118405 + 28 1 0 -4.574997 0.707553 0.776880 + 29 1 0 -4.799922 -1.744283 0.579140 + 30 1 0 -3.016225 -3.069184 -0.511087 + 31 1 0 -0.991918 -1.931672 -1.388812 + 32 1 0 0.923082 -2.477602 0.356923 + 33 6 0 0.636810 3.923404 0.343216 + 34 1 0 0.682980 4.552585 1.234528 + 35 1 0 1.557639 4.056260 -0.223620 + 36 1 0 -0.196107 4.283997 -0.264922 + 37 1 0 2.291708 1.779684 -0.036810 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4917212 0.3309263 0.2697174 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.5489809248 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.5462593341 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.5389277579 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45955 LenP2D= 93891. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.37D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000015 -0.000030 -0.000120 Ang= 0.01 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20467632. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2612. + Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1249 1244. + Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2612. + Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2006 580. + Error on total polarization charges = 0.04348 + SCF Done: E(RM062X) = -879.404444558 A.U. after 6 cycles + NFock= 6 Conv=0.56D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45955 LenP2D= 93891. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000003432 -0.000007467 0.000011873 + 2 6 -0.000000053 0.000003241 0.000008886 + 3 8 0.000001995 -0.000005096 0.000008086 + 4 8 0.000004498 -0.000009022 -0.000001596 + 5 1 0.000010293 -0.000009274 -0.000003210 + 6 1 -0.000000081 -0.000001366 0.000006346 + 7 7 -0.000005354 -0.000006406 0.000002494 + 8 6 -0.000003377 0.000014094 0.000001889 + 9 6 0.000011947 -0.000005453 -0.000005449 + 10 1 -0.000000019 -0.000000093 -0.000005302 + 11 8 0.000005610 -0.000026727 0.000002016 + 12 7 -0.000003541 0.000022215 0.000001209 + 13 6 -0.000002684 0.000004116 0.000001361 + 14 1 -0.000000365 0.000002017 0.000002921 + 15 1 -0.000003734 0.000002668 -0.000000167 + 16 6 -0.000002351 0.000001917 0.000007660 + 17 1 -0.000006267 0.000002275 0.000003772 + 18 1 -0.000006355 0.000002486 0.000006202 + 19 6 -0.000004392 0.000000181 0.000002901 + 20 1 -0.000004139 -0.000001743 0.000009261 + 21 6 -0.000000949 0.000002872 -0.000005694 + 22 6 0.000001163 0.000002328 -0.000005506 + 23 6 -0.000000966 0.000002916 -0.000006552 + 24 6 -0.000001504 0.000004054 -0.000004350 + 25 6 0.000000510 0.000001543 -0.000002348 + 26 6 0.000000442 -0.000001458 -0.000001677 + 27 1 0.000001900 0.000001350 -0.000006847 + 28 1 -0.000000977 0.000004894 -0.000008995 + 29 1 -0.000003170 0.000004800 -0.000005601 + 30 1 -0.000001827 0.000001845 -0.000000362 + 31 1 0.000001129 -0.000001056 0.000001400 + 32 1 -0.000001134 -0.000001207 0.000005617 + 33 6 0.000003052 -0.000001654 -0.000006228 + 34 1 0.000002911 0.000000710 -0.000005349 + 35 1 0.000004538 -0.000002440 -0.000003539 + 36 1 0.000004239 -0.000000377 -0.000006472 + 37 1 0.000002445 -0.000001685 0.000001352 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000026727 RMS 0.000005673 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000024442 RMS 0.000003260 + Search for a saddle point. + Step number 66 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Update second derivatives using D2CorX and points 17 21 23 24 25 + 27 28 35 37 38 + 39 40 41 42 43 + 44 45 46 48 49 + 51 52 53 55 56 + 58 59 60 61 62 + 63 64 65 66 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITU= 0 0 0 0 0 0 + Eigenvalues --- -0.16224 0.00096 0.00146 0.00207 0.00373 + Eigenvalues --- 0.00585 0.01077 0.01447 0.01700 0.01807 + Eigenvalues --- 0.01901 0.02003 0.02139 0.02228 0.02287 + Eigenvalues --- 0.02391 0.02423 0.02603 0.02876 0.02904 + Eigenvalues --- 0.02938 0.03255 0.03536 0.03938 0.04012 + Eigenvalues --- 0.04303 0.04327 0.04665 0.04948 0.05207 + Eigenvalues --- 0.05514 0.05547 0.05649 0.05949 0.06170 + Eigenvalues --- 0.06431 0.06919 0.07157 0.07442 0.09019 + Eigenvalues --- 0.09186 0.09565 0.10464 0.10697 0.10909 + Eigenvalues --- 0.11305 0.11932 0.12061 0.12333 0.12845 + Eigenvalues --- 0.13690 0.14453 0.14723 0.15482 0.16039 + Eigenvalues --- 0.17591 0.18130 0.18907 0.18996 0.19533 + Eigenvalues --- 0.20094 0.21172 0.21631 0.22099 0.22804 + Eigenvalues --- 0.24360 0.24439 0.27048 0.27561 0.27719 + Eigenvalues --- 0.29045 0.30122 0.30431 0.31878 0.32714 + Eigenvalues --- 0.32847 0.32901 0.33167 0.33214 0.33493 + Eigenvalues --- 0.33693 0.33829 0.34135 0.34287 0.34420 + Eigenvalues --- 0.35423 0.35527 0.35570 0.35717 0.35729 + Eigenvalues --- 0.35759 0.36636 0.38403 0.41079 0.42706 + Eigenvalues --- 0.45148 0.45829 0.47311 0.50683 0.52216 + Eigenvalues --- 0.54392 0.62904 0.79062 1.33572 2.90661 + Eigenvectors required to have negative eigenvalues: + R7 R15 R8 R11 R9 + 1 -0.45066 -0.36403 0.31704 -0.24410 0.21943 + D26 D24 A2 A8 D13 + 1 0.20230 0.16362 0.15180 0.14253 -0.13864 + RFO step: Lambda0=1.479347062D-09 Lambda=-1.00380141D-08. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00023563 RMS(Int)= 0.00000003 + Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91264 0.00000 0.00000 0.00001 0.00001 2.91265 + R2 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 + R3 2.78001 0.00000 0.00000 -0.00001 -0.00001 2.78000 + R4 2.89127 -0.00000 0.00000 -0.00002 -0.00002 2.89125 + R5 2.31544 -0.00000 0.00000 0.00000 0.00000 2.31544 + R6 2.40653 0.00000 0.00000 -0.00000 -0.00000 2.40653 + R7 2.55563 -0.00000 0.00000 0.00009 0.00009 2.55571 + R8 2.17443 0.00001 0.00000 -0.00002 -0.00002 2.17441 + R9 2.51314 0.00001 0.00000 -0.00001 -0.00001 2.51313 + R10 2.78564 0.00000 0.00000 0.00000 0.00000 2.78565 + R11 2.59627 -0.00001 0.00000 0.00000 0.00000 2.59627 + R12 2.05119 0.00000 0.00000 -0.00000 -0.00000 2.05119 + R13 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 + R14 2.81038 0.00000 0.00000 -0.00000 -0.00000 2.81038 + R15 2.34904 -0.00002 0.00000 -0.00001 -0.00001 2.34903 + R16 2.64237 -0.00000 0.00000 -0.00001 -0.00001 2.64236 + R17 2.06206 -0.00000 0.00000 -0.00001 -0.00001 2.06205 + R18 2.05754 -0.00000 0.00000 0.00000 0.00000 2.05754 + R19 2.88383 0.00000 0.00000 0.00002 0.00002 2.88385 + R20 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 + R21 2.06087 0.00000 0.00000 -0.00000 -0.00000 2.06087 + R22 2.88275 0.00000 0.00000 0.00001 0.00001 2.88276 + R23 2.05301 0.00000 0.00000 0.00000 0.00000 2.05302 + R24 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 + R25 2.63309 -0.00000 0.00000 -0.00000 -0.00000 2.63309 + R26 2.63775 -0.00000 0.00000 0.00000 0.00000 2.63776 + R27 2.62055 -0.00000 0.00000 0.00000 0.00000 2.62056 + R28 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04260 + R29 2.62613 0.00000 0.00000 -0.00000 -0.00000 2.62612 + R30 2.04432 -0.00000 0.00000 -0.00000 -0.00000 2.04432 + R31 2.63150 0.00000 0.00000 0.00000 0.00000 2.63150 + R32 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04396 + R33 2.61358 -0.00000 0.00000 -0.00001 -0.00001 2.61358 + R34 2.04399 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0.00000 -0.00004 -0.00004 2.15495 + A15 2.02034 0.00000 0.00000 0.00003 0.00003 2.02037 + A16 2.08904 -0.00000 0.00000 0.00001 0.00001 2.08905 + A17 2.07229 -0.00000 0.00000 -0.00002 -0.00002 2.07226 + A18 2.13709 0.00000 0.00000 0.00001 0.00001 2.13710 + A19 2.05731 0.00000 0.00000 0.00001 0.00001 2.05731 + A20 2.02968 -0.00000 0.00000 0.00000 0.00000 2.02969 + A21 2.14398 0.00000 0.00000 -0.00000 -0.00000 2.14398 + A22 2.08990 0.00000 0.00000 0.00001 0.00001 2.08991 + A23 1.93311 0.00000 0.00000 0.00001 0.00001 1.93311 + A24 1.90966 0.00000 0.00000 -0.00001 -0.00001 1.90964 + A25 1.80733 -0.00000 0.00000 0.00002 0.00002 1.80734 + A26 1.89273 -0.00000 0.00000 -0.00001 -0.00001 1.89271 + A27 1.93917 -0.00000 0.00000 0.00002 0.00002 1.93919 + A28 1.98103 0.00000 0.00000 -0.00001 -0.00001 1.98102 + A29 1.95123 0.00000 0.00000 -0.00001 -0.00001 1.95123 + A30 1.92089 -0.00000 0.00000 0.00001 0.00001 1.92090 + A31 1.79812 0.00000 0.00000 0.00002 0.00002 1.79814 + A32 1.89595 0.00000 0.00000 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-0.00000 0.00000 -0.00002 -0.00002 -0.03630 + D74 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 + D75 3.13790 -0.00000 0.00000 -0.00002 -0.00002 3.13788 + D76 -0.00312 0.00000 0.00000 0.00001 0.00001 -0.00311 + D77 -3.14116 -0.00000 0.00000 0.00001 0.00001 -3.14115 + D78 3.12821 0.00000 0.00000 0.00001 0.00001 3.12822 + D79 -0.00982 0.00000 0.00000 0.00001 0.00001 -0.00982 + D80 -0.00285 -0.00000 0.00000 -0.00001 -0.00001 -0.00286 + D81 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 + D82 3.13517 0.00000 0.00000 -0.00000 -0.00000 3.13517 + D83 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00176 + D84 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 + D85 -3.13579 0.00000 0.00000 0.00001 0.00001 -3.13578 + D86 -3.13911 -0.00000 0.00000 -0.00001 -0.00001 -3.13912 + D87 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 + D88 -0.00532 0.00000 0.00000 0.00001 0.00001 -0.00531 + D89 3.13930 0.00000 0.00000 0.00002 0.00002 3.13932 + D90 3.13760 0.00000 0.00000 -0.00000 -0.00000 3.13760 + D91 -0.00097 -0.00000 0.00000 0.00002 0.00002 -0.00096 + Item Value Threshold Converged? + Maximum Force 0.000024 0.000450 YES + RMS Force 0.000003 0.000300 YES + Maximum Displacement 0.001101 0.001800 YES + RMS Displacement 0.000236 0.001200 YES + Predicted change in Energy=-4.279349D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.5413 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.0913 -DE/DX = 0.0 ! + ! R3 R(1,7) 1.4711 -DE/DX = 0.0 ! + ! R4 R(1,19) 1.53 -DE/DX = 0.0 ! + ! R5 R(2,3) 1.2253 -DE/DX = 0.0 ! + ! R6 R(2,4) 1.2735 -DE/DX = 0.0 ! + ! R7 R(4,5) 1.3524 -DE/DX = 0.0 ! + ! R8 R(5,12) 1.1507 -DE/DX = 0.0 ! + ! R9 R(7,8) 1.3299 -DE/DX = 0.0 ! + ! R10 R(7,13) 1.4741 -DE/DX = 0.0 ! + ! R11 R(8,9) 1.3739 -DE/DX = 0.0 ! + ! R12 R(8,37) 1.0854 -DE/DX = 0.0 ! + ! R13 R(9,10) 1.0838 -DE/DX = 0.0 ! + ! R14 R(9,33) 1.4872 -DE/DX = 0.0 ! + ! R15 R(11,12) 1.2431 -DE/DX = 0.0 ! + ! R16 R(12,21) 1.3983 -DE/DX = 0.0 ! + ! R17 R(13,14) 1.0912 -DE/DX = 0.0 ! + ! R18 R(13,15) 1.0888 -DE/DX = 0.0 ! + ! R19 R(13,16) 1.5261 -DE/DX = 0.0 ! + ! R20 R(16,17) 1.0877 -DE/DX = 0.0 ! + ! R21 R(16,18) 1.0906 -DE/DX = 0.0 ! + ! R22 R(16,19) 1.5255 -DE/DX = 0.0 ! + ! R23 R(19,20) 1.0864 -DE/DX = 0.0 ! + ! R24 R(19,32) 1.0927 -DE/DX = 0.0 ! + ! R25 R(21,22) 1.3934 -DE/DX = 0.0 ! + ! R26 R(21,26) 1.3958 -DE/DX = 0.0 ! + ! R27 R(22,23) 1.3867 -DE/DX = 0.0 ! + ! R28 R(22,27) 1.0809 -DE/DX = 0.0 ! + ! R29 R(23,24) 1.3897 -DE/DX = 0.0 ! + ! R30 R(23,28) 1.0818 -DE/DX = 0.0 ! + ! R31 R(24,25) 1.3925 -DE/DX = 0.0 ! + ! R32 R(24,29) 1.0816 -DE/DX = 0.0 ! + ! R33 R(25,26) 1.383 -DE/DX = 0.0 ! + ! R34 R(25,30) 1.0816 -DE/DX = 0.0 ! + ! R35 R(26,31) 1.0832 -DE/DX = 0.0 ! + ! R36 R(33,34) 1.092 -DE/DX = 0.0 ! + ! R37 R(33,35) 1.0894 -DE/DX = 0.0 ! + ! R38 R(33,36) 1.0925 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 107.3189 -DE/DX = 0.0 ! + ! A2 A(2,1,7) 116.2307 -DE/DX = 0.0 ! + ! A3 A(2,1,19) 110.8893 -DE/DX = 0.0 ! + ! A4 A(6,1,7) 108.9852 -DE/DX = 0.0 ! + ! A5 A(6,1,19) 110.4741 -DE/DX = 0.0 ! + ! A6 A(7,1,19) 102.8876 -DE/DX = 0.0 ! + ! A7 A(1,2,3) 115.3037 -DE/DX = 0.0 ! + ! A8 A(1,2,4) 118.6629 -DE/DX = 0.0 ! + ! A9 A(3,2,4) 125.9554 -DE/DX = 0.0 ! + ! A10 A(2,4,5) 124.5214 -DE/DX = 0.0 ! + ! A11 A(1,7,8) 121.572 -DE/DX = 0.0 ! + ! A12 A(1,7,13) 111.7267 -DE/DX = 0.0 ! + ! A13 A(8,7,13) 123.7165 -DE/DX = 0.0 ! + ! A14 A(7,8,9) 123.472 -DE/DX = 0.0 ! + ! A15 A(7,8,37) 115.757 -DE/DX = 0.0 ! + ! A16 A(9,8,37) 119.6934 -DE/DX = 0.0 ! + ! A17 A(8,9,10) 118.7332 -DE/DX = 0.0 ! + ! A18 A(8,9,33) 122.4463 -DE/DX = 0.0 ! + ! A19 A(10,9,33) 117.875 -DE/DX = 0.0 ! + ! A20 A(5,12,11) 116.2922 -DE/DX = 0.0 ! + ! A21 A(5,12,21) 122.8409 -DE/DX = 0.0 ! + ! A22 A(11,12,21) 119.7426 -DE/DX = 0.0 ! + ! A23 A(7,13,14) 110.7589 -DE/DX = 0.0 ! + ! A24 A(7,13,15) 109.4152 -DE/DX = 0.0 ! + ! A25 A(7,13,16) 103.5521 -DE/DX = 0.0 ! + ! A26 A(14,13,15) 108.4452 -DE/DX = 0.0 ! + ! A27 A(14,13,16) 111.1063 -DE/DX = 0.0 ! + ! A28 A(15,13,16) 113.5047 -DE/DX = 0.0 ! + ! A29 A(13,16,17) 111.7973 -DE/DX = 0.0 ! + ! A30 A(13,16,18) 110.059 -DE/DX = 0.0 ! + ! A31 A(13,16,19) 103.0249 -DE/DX = 0.0 ! + ! A32 A(17,16,18) 108.6299 -DE/DX = 0.0 ! + ! A33 A(17,16,19) 113.2034 -DE/DX = 0.0 ! + ! A34 A(18,16,19) 110.0338 -DE/DX = 0.0 ! + ! A35 A(1,19,16) 103.0791 -DE/DX = 0.0 ! + ! A36 A(1,19,20) 111.489 -DE/DX = 0.0 ! + ! A37 A(1,19,32) 109.3428 -DE/DX = 0.0 ! + ! A38 A(16,19,20) 114.0409 -DE/DX = 0.0 ! + ! A39 A(16,19,32) 110.1706 -DE/DX = 0.0 ! + ! A40 A(20,19,32) 108.5815 -DE/DX = 0.0 ! + ! A41 A(12,21,22) 121.5003 -DE/DX = 0.0 ! + ! A42 A(12,21,26) 117.3902 -DE/DX = 0.0 ! + ! A43 A(22,21,26) 121.0824 -DE/DX = 0.0 ! + ! A44 A(21,22,23) 118.9067 -DE/DX = 0.0 ! + ! A45 A(21,22,27) 119.6874 -DE/DX = 0.0 ! + ! A46 A(23,22,27) 121.4033 -DE/DX = 0.0 ! + ! A47 A(22,23,24) 120.4778 -DE/DX = 0.0 ! + ! A48 A(22,23,28) 119.5706 -DE/DX = 0.0 ! + ! A49 A(24,23,28) 119.9513 -DE/DX = 0.0 ! + ! A50 A(23,24,25) 120.0999 -DE/DX = 0.0 ! + ! A51 A(23,24,29) 119.9667 -DE/DX = 0.0 ! + ! A52 A(25,24,29) 119.9329 -DE/DX = 0.0 ! + ! A53 A(24,25,26) 120.1618 -DE/DX = 0.0 ! + ! A54 A(24,25,30) 120.1176 -DE/DX = 0.0 ! + ! A55 A(26,25,30) 119.7205 -DE/DX = 0.0 ! + ! A56 A(21,26,25) 119.2699 -DE/DX = 0.0 ! + ! A57 A(21,26,31) 119.41 -DE/DX = 0.0 ! + ! A58 A(25,26,31) 121.3198 -DE/DX = 0.0 ! + ! A59 A(9,33,34) 111.3638 -DE/DX = 0.0 ! + ! A60 A(9,33,35) 111.2681 -DE/DX = 0.0 ! + ! A61 A(9,33,36) 109.9178 -DE/DX = 0.0 ! + ! A62 A(34,33,35) 108.5832 -DE/DX = 0.0 ! + ! A63 A(34,33,36) 107.2418 -DE/DX = 0.0 ! + ! A64 A(35,33,36) 108.3317 -DE/DX = 0.0 ! + ! A65 L(4,5,12,7,-1) 177.699 -DE/DX = 0.0 ! + ! A66 L(4,5,12,7,-2) 173.6355 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 37.5192 -DE/DX = 0.0 ! + ! D2 D(6,1,2,4) -145.501 -DE/DX = 0.0 ! + ! D3 D(7,1,2,3) 159.7641 -DE/DX = 0.0 ! + ! D4 D(7,1,2,4) -23.2561 -DE/DX = 0.0 ! + ! D5 D(19,1,2,3) -83.2234 -DE/DX = 0.0 ! + ! D6 D(19,1,2,4) 93.7564 -DE/DX = 0.0 ! + ! D7 D(2,1,7,8) -63.014 -DE/DX = 0.0 ! + ! D8 D(2,1,7,13) 135.8608 -DE/DX = 0.0 ! + ! D9 D(6,1,7,8) 58.3499 -DE/DX = 0.0 ! + ! D10 D(6,1,7,13) -102.7753 -DE/DX = 0.0 ! + ! D11 D(19,1,7,8) 175.6198 -DE/DX = 0.0 ! + ! D12 D(19,1,7,13) 14.4945 -DE/DX = 0.0 ! + ! D13 D(2,1,19,16) -158.2099 -DE/DX = 0.0 ! + ! D14 D(2,1,19,20) 79.0421 -DE/DX = 0.0 ! + ! D15 D(2,1,19,32) -41.0336 -DE/DX = 0.0 ! + ! D16 D(6,1,19,16) 82.9338 -DE/DX = 0.0 ! + ! D17 D(6,1,19,20) -39.8143 -DE/DX = 0.0 ! + ! D18 D(6,1,19,32) -159.8899 -DE/DX = 0.0 ! + ! D19 D(7,1,19,16) -33.2762 -DE/DX = 0.0 ! + ! D20 D(7,1,19,20) -156.0242 -DE/DX = 0.0 ! + ! D21 D(7,1,19,32) 83.9002 -DE/DX = 0.0 ! + ! D22 D(1,2,4,5) 3.1907 -DE/DX = 0.0 ! + ! D23 D(3,2,4,5) 179.8172 -DE/DX = 0.0 ! + ! D24 D(2,4,12,11) 83.4664 -DE/DX = 0.0 ! + ! D25 D(2,4,12,21) -83.3198 -DE/DX = 0.0 ! + ! D26 D(1,7,8,9) 172.3056 -DE/DX = 0.0 ! + ! D27 D(1,7,8,37) 4.2436 -DE/DX = 0.0 ! + ! D28 D(13,7,8,9) -28.8739 -DE/DX = 0.0 ! + ! D29 D(13,7,8,37) 163.0642 -DE/DX = 0.0 ! + ! D30 D(1,7,13,14) -108.9858 -DE/DX = 0.0 ! + ! D31 D(1,7,13,15) 131.5183 -DE/DX = 0.0 ! + ! D32 D(1,7,13,16) 10.1902 -DE/DX = 0.0 ! + ! D33 D(8,7,13,14) 90.365 -DE/DX = 0.0 ! + ! D34 D(8,7,13,15) -29.1308 -DE/DX = 0.0 ! + ! D35 D(8,7,13,16) -150.4589 -DE/DX = 0.0 ! + ! D36 D(7,8,9,10) 13.202 -DE/DX = 0.0 ! + ! D37 D(7,8,9,33) -178.1682 -DE/DX = 0.0 ! + ! D38 D(37,8,9,10) -179.182 -DE/DX = 0.0 ! + ! D39 D(37,8,9,33) -10.5522 -DE/DX = 0.0 ! + ! D40 D(8,9,33,34) -110.6939 -DE/DX = 0.0 ! + ! D41 D(8,9,33,35) 10.6024 -DE/DX = 0.0 ! + ! D42 D(8,9,33,36) 130.6036 -DE/DX = 0.0 ! + ! D43 D(10,9,33,34) 58.0284 -DE/DX = 0.0 ! + ! D44 D(10,9,33,35) 179.3247 -DE/DX = 0.0 ! + ! D45 D(10,9,33,36) -60.6741 -DE/DX = 0.0 ! + ! D46 D(5,12,21,22) 166.5938 -DE/DX = 0.0 ! + ! D47 D(5,12,21,26) -11.5308 -DE/DX = 0.0 ! + ! D48 D(11,12,21,22) -0.8288 -DE/DX = 0.0 ! + ! D49 D(11,12,21,26) -178.9534 -DE/DX = 0.0 ! + ! D50 D(7,13,16,17) -152.6206 -DE/DX = 0.0 ! + ! D51 D(7,13,16,18) 86.5625 -DE/DX = 0.0 ! + ! D52 D(7,13,16,19) -30.7468 -DE/DX = 0.0 ! + ! D53 D(14,13,16,17) -33.6838 -DE/DX = 0.0 ! + ! D54 D(14,13,16,18) -154.5006 -DE/DX = 0.0 ! + ! D55 D(14,13,16,19) 88.1901 -DE/DX = 0.0 ! + ! D56 D(15,13,16,17) 88.844 -DE/DX = 0.0 ! + ! D57 D(15,13,16,18) -31.9728 -DE/DX = 0.0 ! + ! D58 D(15,13,16,19) -149.2821 -DE/DX = 0.0 ! + ! D59 D(13,16,19,1) 39.9347 -DE/DX = 0.0 ! + ! D60 D(13,16,19,20) 160.9613 -DE/DX = 0.0 ! + ! D61 D(13,16,19,32) -76.6551 -DE/DX = 0.0 ! + ! D62 D(17,16,19,1) 160.8543 -DE/DX = 0.0 ! + ! D63 D(17,16,19,20) -78.1191 -DE/DX = 0.0 ! + ! D64 D(17,16,19,32) 44.2645 -DE/DX = 0.0 ! + ! D65 D(18,16,19,1) -77.3924 -DE/DX = 0.0 ! + ! D66 D(18,16,19,20) 43.6342 -DE/DX = 0.0 ! + ! D67 D(18,16,19,32) 166.0178 -DE/DX = 0.0 ! + ! D68 D(12,21,22,23) -177.7727 -DE/DX = 0.0 ! + ! D69 D(12,21,22,27) 2.8047 -DE/DX = 0.0 ! + ! D70 D(26,21,22,23) 0.283 -DE/DX = 0.0 ! + ! D71 D(26,21,22,27) -179.1396 -DE/DX = 0.0 ! + ! D72 D(12,21,26,25) 178.0909 -DE/DX = 0.0 ! + ! D73 D(12,21,26,31) -2.0788 -DE/DX = 0.0 ! + ! D74 D(22,21,26,25) -0.042 -DE/DX = 0.0 ! + ! D75 D(22,21,26,31) 179.7883 -DE/DX = 0.0 ! + ! D76 D(21,22,23,24) -0.1788 -DE/DX = 0.0 ! + ! D77 D(21,22,23,28) -179.9751 -DE/DX = 0.0 ! + ! D78 D(27,22,23,24) 179.2335 -DE/DX = 0.0 ! + ! D79 D(27,22,23,28) -0.5628 -DE/DX = 0.0 ! + ! D80 D(22,23,24,25) -0.1633 -DE/DX = 0.0 ! + ! D81 D(22,23,24,29) -179.8968 -DE/DX = 0.0 ! + ! D82 D(28,23,24,25) 179.6322 -DE/DX = 0.0 ! + ! D83 D(28,23,24,29) -0.1012 -DE/DX = 0.0 ! + ! D84 D(23,24,25,26) 0.4088 -DE/DX = 0.0 ! + ! D85 D(23,24,25,30) -179.6675 -DE/DX = 0.0 ! + ! D86 D(29,24,25,26) -179.8577 -DE/DX = 0.0 ! + ! D87 D(29,24,25,30) 0.066 -DE/DX = 0.0 ! + ! D88 D(24,25,26,21) -0.3046 -DE/DX = 0.0 ! + ! D89 D(24,25,26,31) 179.8684 -DE/DX = 0.0 ! + ! D90 D(30,25,26,21) 179.7713 -DE/DX = 0.0 ! + ! D91 D(30,25,26,31) -0.0557 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.339511 -0.613181 0.276987 + 2 6 0 2.494637 -0.859993 -1.236499 + 3 8 0 3.560511 -1.357604 -1.579433 + 4 8 0 1.512441 -0.594808 -2.002474 + 5 1 0 0.345935 -0.047737 -1.591492 + 6 1 0 3.311033 -0.290060 0.654711 + 7 7 0 1.320301 0.370462 0.674278 + 8 6 0 1.410423 1.648790 0.318782 + 9 6 0 0.411992 2.567532 0.534696 + 10 1 0 -0.400580 2.306624 1.202782 + 11 8 0 -0.473700 1.774822 -1.213572 + 12 7 0 -0.581167 0.536721 -1.240902 + 13 6 0 0.515419 -0.107362 1.813057 + 14 1 0 -0.498516 -0.353656 1.493713 + 15 1 0 0.458233 0.674113 2.569043 + 16 6 0 1.262121 -1.353311 2.280927 + 17 1 0 0.596413 -2.066182 2.762386 + 18 1 0 2.045790 -1.076631 2.987078 + 19 6 0 1.883113 -1.885767 0.993305 + 20 1 0 2.710474 -2.571825 1.151669 + 21 6 0 -1.679241 -0.077895 -0.631252 + 22 6 0 -2.656926 0.665360 0.026915 + 23 6 0 -3.698569 -0.002544 0.652955 + 24 6 0 -3.766804 -1.390170 0.620323 + 25 6 0 -2.787723 -2.122033 -0.046698 + 26 6 0 -1.739324 -1.471846 -0.671947 + 27 1 0 -2.595733 1.744513 0.032480 + 28 1 0 -4.463708 0.563908 1.166771 + 29 1 0 -4.583846 -1.902576 1.110002 + 30 1 0 -2.843468 -3.201806 -0.076849 + 31 1 0 -0.966532 -2.022519 -1.194233 + 32 1 0 1.124361 -2.388901 0.389050 + 33 6 0 0.520922 3.983119 0.091993 + 34 1 0 0.616899 4.659958 0.943529 + 35 1 0 1.378510 4.127050 -0.564289 + 36 1 0 -0.380825 4.273310 -0.452298 + 37 1 0 2.238555 1.898785 -0.336877 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.541305 0.000000 + 3 O 2.343352 1.225278 0.000000 + 4 O 2.424938 1.273479 2.226075 0.000000 + 5 H 2.790213 2.324371 3.471224 1.352379 0.000000 + 6 H 1.091300 2.137288 2.488631 3.223110 3.727728 + 7 N 1.471117 2.558155 3.617176 2.851958 2.501598 + 8 C 2.445703 3.144585 4.155057 3.229918 2.767758 + 9 C 3.728094 4.384344 5.457967 4.201026 3.371153 + 10 H 4.109801 4.935569 6.071040 4.727751 3.729379 + 11 O 3.979759 3.969106 5.120625 3.190967 2.033801 + 12 N 3.486635 3.378076 4.566898 2.498708 1.150661 + 13 C 2.437760 3.712620 4.727015 3.973655 3.409286 + 14 H 3.098738 4.082817 5.189203 4.040473 3.213280 + 15 H 3.232623 4.580674 5.564337 4.860070 4.224183 + 16 C 2.392560 3.759621 4.492771 4.357237 4.188025 + 17 H 3.365533 4.587944 5.304653 5.070299 4.805529 + 18 H 2.765077 4.252881 4.819372 5.041056 4.991135 + 19 C 1.529996 2.529466 3.116344 3.283087 3.524548 + 20 H 2.176918 2.946235 3.107381 3.910562 4.414408 + 21 C 4.154732 4.289436 5.476468 3.512020 2.241497 + 22 C 5.163486 5.519196 6.732700 4.805212 3.484956 + 23 C 6.080513 6.531543 7.714530 5.878495 4.625753 + 24 C 6.165118 6.552444 7.650459 5.948285 4.858896 + 25 C 5.354432 5.559829 6.575234 4.964764 4.063115 + 26 C 4.274890 4.315033 5.378181 3.621253 2.687369 + 27 H 5.474956 5.857100 7.079599 5.146897 3.808261 + 28 H 6.961397 7.498118 8.696087 6.863024 5.578063 + 29 H 7.091497 7.529805 8.594219 6.968678 5.919563 + 30 H 5.804262 5.943420 6.831528 5.429402 4.734404 + 31 H 3.883381 3.651430 4.591798 2.972695 2.404194 + 32 H 2.154607 2.618706 3.297472 3.014757 3.163786 + 33 C 4.946459 5.395941 6.368366 5.131015 4.371789 + 34 H 5.587277 6.224812 7.158299 6.090444 5.353704 + 35 H 4.909282 5.154435 5.989413 4.937839 4.421561 + 36 H 5.640025 5.935828 6.965038 5.448493 4.527404 + 37 H 2.587855 2.913032 3.727677 3.085363 2.990822 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.097544 0.000000 + 8 C 2.735746 1.329896 0.000000 + 9 C 4.072429 2.381517 1.373889 0.000000 + 10 H 4.562809 2.643761 2.119891 1.083829 0.000000 + 11 O 4.698769 2.958825 2.431854 2.114067 2.475263 + 12 N 4.407509 2.703911 2.763285 2.874597 3.022708 + 13 C 3.031601 1.474099 2.473451 2.966473 2.653077 + 14 H 3.901363 2.122243 3.005712 3.206568 2.677933 + 15 H 3.568300 2.103686 2.630653 2.779521 2.295500 + 16 C 2.823672 2.357138 3.589516 4.375507 4.161983 + 17 H 3.868600 3.289596 4.520490 5.144698 4.748452 + 18 H 2.767575 2.823023 3.866706 4.686513 4.540359 + 19 C 2.167921 2.347148 3.629258 4.712366 4.778627 + 20 H 2.411243 3.289003 4.494155 5.663627 5.786237 + 21 C 5.157669 3.301921 3.664701 3.568049 3.268729 + 22 C 6.076470 4.040344 4.194717 3.646142 3.027789 + 23 C 7.015496 5.032757 5.379626 4.849328 4.063409 + 24 C 7.162905 5.383435 6.010815 5.756134 5.033588 + 25 C 6.406475 4.858827 5.654831 5.706857 5.183884 + 26 C 5.353760 3.816769 4.543217 4.732941 4.425346 + 27 H 6.278260 4.199433 4.017514 3.158479 2.550347 + 28 H 7.838244 5.808161 6.033363 5.309094 4.421240 + 29 H 8.070725 6.341569 7.012096 6.728390 5.935122 + 30 H 6.847724 5.537351 6.463776 6.652613 6.160191 + 31 H 4.971677 3.800960 4.627920 5.094909 4.980709 + 32 H 3.042572 2.780977 4.048422 5.009482 5.003555 + 33 C 5.134339 3.745578 2.508333 1.487191 2.212161 + 34 H 5.643090 4.355117 3.176023 2.141817 2.576947 + 35 H 4.973074 3.955931 2.631084 2.138696 3.098654 + 36 H 5.973243 4.404001 3.269746 2.124239 2.570512 + 37 H 2.631444 2.049731 1.085444 2.131478 3.082518 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.243056 0.000000 + 13 C 3.698845 3.308173 0.000000 + 14 H 3.443897 2.877103 1.091195 0.000000 + 15 H 4.048238 3.951570 1.088801 1.768619 0.000000 + 16 C 5.000981 4.401501 1.526059 2.172294 2.199931 + 17 H 5.630869 4.918141 2.178247 2.396069 2.750581 + 18 H 5.667810 5.232554 2.158667 3.037487 2.400041 + 19 C 4.881063 4.114948 2.388578 2.875748 3.326593 + 20 H 5.884443 5.120777 3.365900 3.915978 4.197339 + 21 C 2.285822 1.398282 3.285126 2.446555 3.921250 + 22 C 2.745212 2.435711 3.721717 2.801539 4.020784 + 23 C 4.128284 3.687235 4.372015 3.327234 4.626906 + 24 C 4.921877 4.162374 4.626624 3.538202 5.090158 + 25 C 4.679933 3.655679 4.292824 3.277269 5.019638 + 26 C 3.526473 2.387338 3.622282 2.734965 4.465245 + 27 H 2.461013 2.671842 4.034744 3.306937 4.111765 + 28 H 4.801302 4.568562 5.065570 4.083083 5.118986 + 29 H 5.984609 5.243888 5.451567 4.385921 5.847280 + 30 H 5.628033 4.522125 4.942616 4.009666 5.738007 + 31 H 3.829237 2.588512 3.861062 3.198311 4.843968 + 32 H 4.739070 3.758302 2.757540 2.827761 3.818134 + 33 C 2.751427 3.856017 4.437807 4.670299 4.133912 + 34 H 3.763842 4.817488 4.847032 5.165577 4.307485 + 35 H 3.063532 4.145913 4.932235 5.275920 4.752625 + 36 H 2.613543 3.824151 5.012522 5.020919 4.773545 + 37 H 2.853119 3.259342 3.408231 3.989500 3.621289 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087729 0.000000 + 18 H 1.090568 1.769291 0.000000 + 19 C 1.525488 2.194947 2.157845 0.000000 + 20 H 2.204025 2.705428 2.458889 1.086408 0.000000 + 21 C 4.331176 4.544080 5.288255 4.312534 5.354260 + 22 C 4.951215 5.052557 5.823456 5.296613 6.368157 + 23 C 5.392894 5.211062 6.292809 5.900638 6.922843 + 24 C 5.296135 4.907452 6.283795 5.683862 6.605586 + 25 C 4.733921 4.398459 5.801682 4.791047 5.645225 + 26 C 4.212148 4.195658 5.279370 4.008296 4.933177 + 27 H 5.434617 5.671294 6.183222 5.844842 6.931031 + 28 H 6.140211 5.921840 6.955462 6.805375 7.829556 + 29 H 5.987327 5.439873 6.939572 6.468033 7.325076 + 30 H 5.082509 4.602572 6.148891 5.021728 5.722971 + 31 H 4.182281 4.254355 5.239480 3.595065 4.396063 + 32 H 2.161163 2.452672 3.053004 1.092690 1.769408 + 33 C 5.815350 6.612922 6.025596 6.091941 6.991734 + 34 H 6.193897 6.967756 6.255100 6.667255 7.531605 + 35 H 6.176015 7.073511 6.335280 6.231748 7.042270 + 36 H 6.467508 7.174841 6.807322 6.719331 7.680151 + 37 H 4.287476 5.293678 4.465303 4.027227 4.735487 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393370 0.000000 + 23 C 2.394275 1.386738 0.000000 + 24 C 2.765218 2.410222 1.389686 0.000000 + 25 C 2.397694 2.791431 2.410683 1.392530 0.000000 + 26 C 1.395839 2.428591 2.784395 2.405683 1.383047 + 27 H 2.145149 1.080900 2.157184 3.397529 3.872119 + 28 H 3.376101 2.138697 1.081810 2.145391 3.390533 + 29 H 3.846837 3.388272 2.145397 1.081620 2.147597 + 30 H 3.379587 3.873053 3.391031 2.149563 1.081631 + 31 H 2.146268 3.401960 3.867354 3.396175 2.154873 + 32 H 3.773851 4.874196 5.387485 4.997444 3.945313 + 33 C 4.675001 4.594614 5.831320 6.894633 6.945448 + 34 H 5.495402 5.245467 6.359766 7.478327 7.652935 + 35 H 5.199604 5.349538 6.656723 7.636575 7.528375 + 36 H 4.544325 4.292736 5.523761 6.685086 6.845297 + 37 H 4.398073 5.061563 6.312231 6.913595 6.443187 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402149 0.000000 + 28 H 3.866193 2.483903 0.000000 + 29 H 3.384106 4.291258 2.470060 0.000000 + 30 H 2.136828 4.953725 4.283967 2.474981 0.000000 + 31 H 1.083158 4.283649 4.949160 4.290553 2.482368 + 32 H 3.188635 5.572374 6.367924 5.774072 4.076953 + 33 C 5.953903 3.837765 6.139437 7.857251 7.935413 + 34 H 6.764657 4.432927 6.529934 8.375100 8.650009 + 35 H 6.409377 4.671962 7.058616 8.643455 8.472002 + 36 H 5.907672 3.396416 5.748998 7.632020 7.879272 + 37 H 5.224648 4.850831 6.997370 7.942855 7.204901 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.648179 0.000000 + 33 C 6.319382 6.407419 0.000000 + 34 H 7.192551 7.088821 1.091988 0.000000 + 35 H 6.611600 6.590224 1.089440 1.771316 0.000000 + 36 H 6.366395 6.881752 1.092525 1.758773 1.768953 + 37 H 5.136562 4.489170 2.734710 3.448665 2.399283 + 36 37 + 36 H 0.000000 + 37 H 3.537350 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.221888 -0.760992 0.450103 + 2 6 0 2.506713 -0.941556 -1.053856 + 3 8 0 3.576576 -1.474212 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.69457 -19.58650 -19.56948 -14.85285 -14.80922 + Alpha occ. eigenvalues -- -10.63413 -10.59241 -10.58976 -10.57873 -10.57792 + Alpha occ. eigenvalues -- -10.56590 -10.55684 -10.55577 -10.55392 -10.55351 + Alpha occ. eigenvalues -- -10.55176 -10.54116 -10.54078 -10.53238 -1.27175 + Alpha occ. eigenvalues -- -1.16926 -1.09648 -1.07483 -0.99358 -0.93398 + Alpha occ. eigenvalues -- -0.91841 -0.87515 -0.86026 -0.85110 -0.81009 + Alpha occ. eigenvalues -- -0.78200 -0.71971 -0.71351 -0.69446 -0.69032 + Alpha occ. eigenvalues -- -0.65295 -0.64526 -0.61747 -0.61586 -0.60527 + Alpha occ. eigenvalues -- -0.57025 -0.56766 -0.55387 -0.54187 -0.52249 + Alpha occ. eigenvalues -- -0.51896 -0.51473 -0.50222 -0.50066 -0.49297 + Alpha occ. eigenvalues -- -0.48485 -0.48305 -0.47522 -0.46633 -0.45309 + Alpha occ. eigenvalues -- -0.44957 -0.43504 -0.43377 -0.41997 -0.41640 + Alpha occ. eigenvalues -- -0.41291 -0.40165 -0.39022 -0.37366 -0.33656 + Alpha occ. eigenvalues -- -0.33303 -0.32603 -0.32269 -0.31456 -0.25384 + Alpha virt. eigenvalues -- -0.07198 0.00681 0.03414 0.05516 0.06743 + Alpha virt. eigenvalues -- 0.07992 0.08118 0.09029 0.09490 0.10594 + Alpha virt. eigenvalues -- 0.11302 0.11462 0.11969 0.13535 0.13609 + Alpha virt. eigenvalues -- 0.13922 0.14624 0.15359 0.15599 0.15991 + Alpha virt. eigenvalues -- 0.16988 0.17783 0.18065 0.18241 0.19305 + Alpha virt. eigenvalues -- 0.19923 0.20236 0.20490 0.20683 0.21374 + Alpha virt. eigenvalues -- 0.22182 0.22844 0.23133 0.24136 0.24551 + Alpha virt. eigenvalues -- 0.24699 0.25177 0.25775 0.26024 0.26994 + Alpha virt. eigenvalues -- 0.27441 0.27756 0.28817 0.29675 0.30274 + Alpha virt. eigenvalues -- 0.30464 0.31372 0.31877 0.32242 0.32727 + Alpha virt. eigenvalues -- 0.32928 0.33265 0.34216 0.34903 0.35602 + Alpha virt. eigenvalues -- 0.36125 0.36348 0.37432 0.37943 0.38563 + Alpha virt. eigenvalues -- 0.38918 0.39613 0.39881 0.40547 0.40859 + Alpha virt. eigenvalues -- 0.42134 0.42332 0.42682 0.43130 0.43405 + Alpha virt. eigenvalues -- 0.44222 0.44729 0.45059 0.45301 0.45568 + Alpha virt. eigenvalues -- 0.45970 0.46282 0.46807 0.47359 0.47537 + Alpha virt. eigenvalues -- 0.47979 0.48514 0.48736 0.49167 0.49546 + Alpha virt. eigenvalues -- 0.50040 0.50247 0.50715 0.51199 0.51731 + Alpha virt. eigenvalues -- 0.52432 0.52889 0.53227 0.53585 0.54143 + Alpha virt. eigenvalues -- 0.54332 0.54751 0.55896 0.56252 0.57337 + Alpha virt. eigenvalues -- 0.58236 0.58621 0.59179 0.59880 0.60296 + Alpha virt. eigenvalues -- 0.60977 0.61696 0.62987 0.63857 0.64710 + Alpha virt. eigenvalues -- 0.65221 0.65670 0.66136 0.67244 0.68136 + Alpha virt. eigenvalues -- 0.69350 0.69734 0.70617 0.71000 0.71812 + Alpha virt. eigenvalues -- 0.71958 0.72712 0.73263 0.73470 0.73748 + Alpha virt. eigenvalues -- 0.74625 0.75052 0.75670 0.76826 0.77189 + Alpha virt. eigenvalues -- 0.78252 0.78834 0.79141 0.79803 0.81505 + Alpha virt. eigenvalues -- 0.82485 0.83039 0.83886 0.84458 0.85153 + Alpha virt. eigenvalues -- 0.86088 0.86665 0.87273 0.88530 0.89363 + Alpha virt. eigenvalues -- 0.90167 0.90880 0.90958 0.91562 0.92827 + Alpha virt. eigenvalues -- 0.93044 0.93669 0.94321 0.94790 0.95660 + Alpha virt. eigenvalues -- 0.96604 0.97477 0.98619 0.99508 1.00150 + Alpha virt. eigenvalues -- 1.00841 1.01413 1.01737 1.02807 1.02887 + Alpha virt. eigenvalues -- 1.03421 1.04020 1.05102 1.05450 1.05871 + Alpha virt. eigenvalues -- 1.06940 1.07475 1.07945 1.08453 1.10063 + Alpha virt. eigenvalues -- 1.10590 1.10839 1.11363 1.12293 1.12589 + Alpha virt. eigenvalues -- 1.12872 1.13864 1.14668 1.15364 1.15783 + Alpha virt. eigenvalues -- 1.16247 1.16981 1.17514 1.17870 1.18984 + Alpha virt. eigenvalues -- 1.19361 1.20643 1.21508 1.21805 1.22609 + Alpha virt. eigenvalues -- 1.23278 1.23761 1.23896 1.24931 1.25333 + Alpha virt. eigenvalues -- 1.26070 1.27364 1.28390 1.28646 1.28965 + Alpha virt. eigenvalues -- 1.29705 1.30220 1.31584 1.32283 1.32997 + Alpha virt. eigenvalues -- 1.33125 1.34245 1.35457 1.36049 1.36276 + Alpha virt. eigenvalues -- 1.36952 1.37707 1.38406 1.39020 1.39563 + Alpha virt. eigenvalues -- 1.40122 1.40861 1.41330 1.42111 1.42496 + Alpha virt. eigenvalues -- 1.43751 1.45072 1.45323 1.46456 1.47569 + Alpha virt. eigenvalues -- 1.47694 1.48444 1.48855 1.49399 1.50405 + Alpha virt. eigenvalues -- 1.50515 1.51549 1.51666 1.52153 1.53494 + Alpha virt. eigenvalues -- 1.53640 1.54724 1.55134 1.55622 1.55999 + Alpha virt. eigenvalues -- 1.57216 1.58162 1.59015 1.59248 1.59594 + Alpha virt. eigenvalues -- 1.60624 1.61340 1.61607 1.62766 1.63652 + Alpha virt. eigenvalues -- 1.64011 1.64679 1.65693 1.66120 1.66962 + Alpha virt. eigenvalues -- 1.67134 1.68558 1.69451 1.69716 1.70638 + Alpha virt. eigenvalues -- 1.71385 1.71742 1.72967 1.73844 1.74732 + Alpha virt. eigenvalues -- 1.75468 1.77752 1.78283 1.78705 1.79841 + Alpha virt. eigenvalues -- 1.81121 1.81418 1.82377 1.83560 1.85034 + Alpha virt. eigenvalues -- 1.85834 1.87608 1.88635 1.89960 1.90715 + Alpha virt. eigenvalues -- 1.92172 1.93947 1.94350 1.94721 1.95404 + Alpha virt. eigenvalues -- 1.96585 1.97424 1.99114 2.00236 2.01338 + Alpha virt. eigenvalues -- 2.01723 2.02928 2.03884 2.05540 2.06712 + Alpha virt. eigenvalues -- 2.09152 2.09621 2.11181 2.12529 2.12866 + Alpha virt. eigenvalues -- 2.14237 2.15361 2.16311 2.17710 2.18143 + Alpha virt. eigenvalues -- 2.18803 2.21053 2.21963 2.24100 2.26745 + Alpha virt. eigenvalues -- 2.26880 2.27915 2.28461 2.29846 2.31090 + Alpha virt. eigenvalues -- 2.32131 2.32654 2.33872 2.35457 2.37099 + Alpha virt. eigenvalues -- 2.38591 2.39222 2.40229 2.41134 2.41425 + Alpha virt. eigenvalues -- 2.43320 2.43945 2.45054 2.45938 2.46548 + Alpha virt. eigenvalues -- 2.49035 2.50830 2.53234 2.55583 2.56158 + Alpha virt. eigenvalues -- 2.57672 2.58649 2.59164 2.59297 2.60729 + Alpha virt. eigenvalues -- 2.61774 2.62664 2.64436 2.65856 2.66686 + Alpha virt. eigenvalues -- 2.67027 2.68343 2.68497 2.69064 2.70786 + Alpha virt. eigenvalues -- 2.71358 2.71696 2.72154 2.72678 2.73897 + Alpha virt. eigenvalues -- 2.74475 2.75671 2.76221 2.76703 2.77823 + Alpha virt. eigenvalues -- 2.78035 2.79350 2.79771 2.80865 2.81233 + Alpha virt. eigenvalues -- 2.82007 2.82704 2.83915 2.84721 2.84865 + Alpha virt. eigenvalues -- 2.85639 2.86151 2.86889 2.88113 2.88711 + Alpha virt. eigenvalues -- 2.88780 2.89943 2.91269 2.92254 2.92808 + Alpha virt. eigenvalues -- 2.94137 2.94610 2.95013 2.95850 2.96769 + Alpha virt. eigenvalues -- 2.97074 2.98152 2.99704 2.99735 3.00772 + Alpha virt. eigenvalues -- 3.01571 3.02506 3.03060 3.03830 3.04273 + Alpha virt. eigenvalues -- 3.04715 3.04915 3.05808 3.07161 3.07466 + Alpha virt. eigenvalues -- 3.08104 3.08396 3.08596 3.09337 3.09829 + Alpha virt. eigenvalues -- 3.10337 3.10862 3.10951 3.11963 3.12690 + Alpha virt. eigenvalues -- 3.13197 3.14245 3.15000 3.15220 3.15720 + Alpha virt. eigenvalues -- 3.15803 3.16688 3.17918 3.18165 3.18632 + Alpha virt. eigenvalues -- 3.18930 3.19587 3.20179 3.21328 3.22617 + Alpha virt. eigenvalues -- 3.22837 3.23056 3.23551 3.24722 3.24978 + Alpha virt. eigenvalues -- 3.25851 3.26632 3.26988 3.27576 3.28301 + Alpha virt. eigenvalues -- 3.28752 3.29230 3.29913 3.30541 3.31482 + Alpha virt. eigenvalues -- 3.31937 3.32393 3.32854 3.33541 3.34531 + Alpha virt. eigenvalues -- 3.35284 3.35771 3.36315 3.37438 3.37521 + Alpha virt. eigenvalues -- 3.38914 3.39716 3.39929 3.40999 3.41873 + Alpha virt. eigenvalues -- 3.41943 3.44021 3.44197 3.44975 3.45179 + Alpha virt. eigenvalues -- 3.46106 3.46729 3.47357 3.47795 3.48132 + Alpha virt. eigenvalues -- 3.49198 3.49856 3.49960 3.50946 3.51051 + Alpha virt. eigenvalues -- 3.52728 3.52897 3.54011 3.54427 3.55107 + Alpha virt. eigenvalues -- 3.55818 3.56008 3.57587 3.58652 3.58838 + Alpha virt. eigenvalues -- 3.59311 3.60720 3.61156 3.62668 3.63108 + Alpha virt. eigenvalues -- 3.63827 3.64682 3.65354 3.67250 3.67767 + Alpha virt. eigenvalues -- 3.68809 3.69121 3.69726 3.71337 3.71800 + Alpha virt. eigenvalues -- 3.72767 3.73046 3.73817 3.74443 3.74634 + Alpha virt. eigenvalues -- 3.75325 3.75482 3.76334 3.77136 3.77541 + Alpha virt. eigenvalues -- 3.78083 3.79130 3.80719 3.81256 3.81670 + Alpha virt. eigenvalues -- 3.82634 3.83213 3.83489 3.84432 3.84594 + Alpha virt. eigenvalues -- 3.85680 3.86199 3.86652 3.88036 3.88426 + Alpha virt. eigenvalues -- 3.88849 3.89694 3.91078 3.91254 3.91915 + Alpha virt. eigenvalues -- 3.92461 3.93842 3.94904 3.95386 3.96457 + Alpha virt. eigenvalues -- 3.96743 3.98260 3.98954 4.00023 4.00300 + Alpha virt. eigenvalues -- 4.01790 4.02577 4.02933 4.03891 4.05036 + Alpha virt. eigenvalues -- 4.05248 4.06061 4.06218 4.07090 4.08246 + Alpha virt. eigenvalues -- 4.08720 4.09373 4.10110 4.10435 4.10832 + Alpha virt. eigenvalues -- 4.11366 4.12254 4.12569 4.13405 4.13834 + Alpha virt. eigenvalues -- 4.14878 4.15602 4.16852 4.17403 4.17471 + Alpha virt. eigenvalues -- 4.18278 4.20010 4.20734 4.21118 4.21491 + Alpha virt. eigenvalues -- 4.21876 4.22065 4.23442 4.24272 4.24482 + Alpha virt. eigenvalues -- 4.25187 4.26537 4.27625 4.28112 4.28841 + Alpha virt. eigenvalues -- 4.29404 4.29983 4.30600 4.31966 4.32919 + Alpha virt. eigenvalues -- 4.33616 4.34727 4.35355 4.37139 4.37716 + Alpha virt. eigenvalues -- 4.39887 4.40534 4.41404 4.42023 4.43440 + Alpha virt. eigenvalues -- 4.44431 4.45570 4.46988 4.47373 4.49590 + Alpha virt. eigenvalues -- 4.50397 4.52789 4.53815 4.54094 4.58166 + Alpha virt. eigenvalues -- 4.58266 4.58881 4.60003 4.61310 4.62025 + Alpha virt. eigenvalues -- 4.62998 4.63326 4.63848 4.64826 4.65611 + Alpha virt. eigenvalues -- 4.66456 4.67092 4.68919 4.69422 4.70276 + Alpha virt. eigenvalues -- 4.70857 4.72034 4.72751 4.73454 4.74542 + Alpha virt. eigenvalues -- 4.75279 4.75678 4.77354 4.78662 4.79546 + Alpha virt. eigenvalues -- 4.80718 4.80924 4.82804 4.84324 4.84789 + Alpha virt. eigenvalues -- 4.86940 4.87850 4.88717 4.89799 4.90709 + Alpha virt. eigenvalues -- 4.91265 4.92852 4.93954 4.94909 4.96274 + Alpha virt. eigenvalues -- 4.96729 4.98396 4.99698 5.02145 5.02513 + Alpha virt. eigenvalues -- 5.04033 5.05727 5.06579 5.08221 5.09562 + Alpha virt. eigenvalues -- 5.11619 5.12412 5.14135 5.15067 5.15728 + Alpha virt. eigenvalues -- 5.17160 5.18013 5.19886 5.20488 5.21853 + Alpha virt. eigenvalues -- 5.22941 5.23926 5.24607 5.25295 5.26080 + Alpha virt. eigenvalues -- 5.28265 5.28987 5.29788 5.31180 5.31323 + Alpha virt. eigenvalues -- 5.31800 5.32477 5.32983 5.34918 5.35518 + Alpha virt. eigenvalues -- 5.36089 5.36730 5.39110 5.40040 5.41237 + Alpha virt. eigenvalues -- 5.42333 5.43193 5.44115 5.44936 5.45235 + Alpha virt. eigenvalues -- 5.46739 5.47441 5.48545 5.50098 5.50917 + Alpha virt. eigenvalues -- 5.52150 5.53742 5.54390 5.55781 5.57626 + Alpha virt. eigenvalues -- 5.58385 5.59570 5.60732 5.62102 5.62933 + Alpha virt. eigenvalues -- 5.65251 5.66139 5.67116 5.69478 5.70994 + Alpha virt. eigenvalues -- 5.71785 5.72969 5.74178 5.77477 5.78407 + Alpha virt. eigenvalues -- 5.83325 5.86846 5.93386 5.94602 5.98572 + Alpha virt. eigenvalues -- 5.99704 6.02349 6.06314 6.07412 6.12102 + Alpha virt. eigenvalues -- 6.12769 6.15790 6.20531 6.28110 6.29404 + Alpha virt. eigenvalues -- 6.33870 6.42799 6.43831 6.50901 6.53413 + Alpha virt. eigenvalues -- 6.54219 6.59347 6.61149 6.74688 6.81777 + Alpha virt. eigenvalues -- 6.85409 6.88258 6.93222 6.97914 7.03128 + Alpha virt. eigenvalues -- 7.09621 7.15156 7.22428 7.26438 7.33498 + Alpha virt. eigenvalues -- 7.64356 7.68417 22.93460 23.17640 23.19736 + Alpha virt. eigenvalues -- 23.25821 23.29482 23.33015 23.38684 23.50383 + Alpha virt. eigenvalues -- 23.53375 23.57903 23.64857 23.74956 23.75860 + Alpha virt. eigenvalues -- 24.15414 32.93744 33.35668 44.11827 44.36107 + Alpha virt. eigenvalues -- 44.41942 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 6.047271 0.104646 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0.002683 + 9 C -0.116610 + 10 H 0.173190 + 11 O -0.296926 + 12 N 0.085490 + 13 C -0.213526 + 14 H 0.161532 + 15 H 0.160435 + 16 C -0.211462 + 17 H 0.131600 + 18 H 0.139406 + 19 C -0.267463 + 20 H 0.149636 + 21 C 0.063554 + 22 C -0.154749 + 23 C -0.128715 + 24 C -0.158650 + 25 C -0.140005 + 26 C -0.187900 + 27 H 0.180854 + 28 H 0.165341 + 29 H 0.164645 + 30 H 0.167957 + 31 H 0.162974 + 32 H 0.144712 + 33 C -0.352011 + 34 H 0.139225 + 35 H 0.117917 + 36 H 0.124865 + 37 H 0.163962 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.010863 + 2 C 0.324795 + 3 O -0.456152 + 4 O -0.466053 + 7 N -0.040505 + 8 C 0.166645 + 9 C 0.056580 + 11 O -0.296926 + 12 N 0.340585 + 13 C 0.108441 + 16 C 0.059543 + 19 C 0.026884 + 21 C 0.063554 + 22 C 0.026105 + 23 C 0.036626 + 24 C 0.005994 + 25 C 0.027952 + 26 C -0.024926 + 33 C 0.029995 + Electronic spatial extent (au): = 4624.8318 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -7.6956 Y= 2.6274 Z= 8.7027 Tot= 11.9105 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -124.8311 YY= -102.9042 ZZ= -121.3139 + XY= 15.1919 XZ= 14.5347 YZ= -3.8810 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.4814 YY= 13.4455 ZZ= -4.9641 + XY= 15.1919 XZ= 14.5347 YZ= -3.8810 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -121.8378 YYY= 16.8294 ZZZ= 26.8916 XYY= -19.8861 + XXY= 41.6209 XXZ= 67.3105 XZZ= -13.5616 YZZ= 7.0336 + YYZ= 14.4956 XYZ= -27.1330 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3352.9242 YYYY= -1866.6887 ZZZZ= -1033.0691 XXXY= 202.2003 + XXXZ= 74.6967 YYYX= 55.5143 YYYZ= 8.7565 ZZZX= 45.6442 + ZZZY= -28.5619 XXYY= -860.5466 XXZZ= -797.3112 YYZZ= -512.5662 + XXYZ= -87.4097 YYXZ= 26.9587 ZZXY= 15.0680 + N-N= 1.532538927758D+03 E-N=-5.114615637942D+03 KE= 8.751822658974D+02 + 1\1\GINC-SSKY0934\FTS\RM062X\def2TZVPP\C14H18N2O3\JVALEGRE@COLOSTATE.E + DU\19-Jul-2018\0\\# opt=(calcfc,ts,recalc=10,noeigentest,maxcycles=200 + ) freq=noraman scrf=(solvent=Chloroform,smd) def2tzvpp empiricaldisper + sion=gd3 m062x\\Title Card Required\\0,1\C,2.3395114975,-0.6131806816, + 0.2769869624\C,2.4946370133,-0.8599933504,-1.2364990364\O,3.560510612, + -1.3576036566,-1.5794329124\O,1.5124409867,-0.5948084332,-2.0024739713 + \H,0.3459349318,-0.0477368971,-1.5914915712\H,3.3110333327,-0.29006039 + 22,0.6547106769\N,1.3203007635,0.3704621755,0.674278168\C,1.4104232459 + ,1.6487901975,0.3187819779\C,0.4119915556,2.5675321511,0.5346961842\H, + -0.4005804437,2.3066241632,1.2027824035\O,-0.473700375,1.7748216097,-1 + .213571792\N,-0.5811665744,0.5367210157,-1.2409022245\C,0.5154192101,- + 0.1073620474,1.8130569631\H,-0.4985161892,-0.3536564659,1.4937125743\H + ,0.4582330322,0.6741132591,2.5690425583\C,1.2621208663,-1.3533113618,2 + .2809273951\H,0.5964126924,-2.0661821933,2.762385648\H,2.0457898548,-1 + .0766312566,2.9870779941\C,1.8831127362,-1.8857670524,0.9933045693\H,2 + .7104741531,-2.5718254091,1.1516691921\C,-1.6792410574,-0.0778947355,- + 0.631252262\C,-2.6569259482,0.6653601449,0.026915061\C,-3.698568702,-0 + .0025439131,0.6529553151\C,-3.7668040146,-1.3901704565,0.6203232527\C, + -2.7877228459,-2.122033366,-0.0466982079\C,-1.7393238409,-1.4718464688 + ,-0.6719472162\H,-2.5957329089,1.7445125563,0.032479967\H,-4.463708197 + 3,0.5639079902,1.1667708005\H,-4.5838456318,-1.9025755803,1.1100019337 + \H,-2.8434676351,-3.2018060721,-0.0768491783\H,-0.9665318513,-2.022519 + 3314,-1.1942328936\H,1.1243612809,-2.3889008022,0.3890498105\C,0.52092 + 22178,3.9831189989,0.0919926815\H,0.616898876,4.6599583174,0.943529279 + 1\H,1.378510219,4.1270495615,-0.5642893937\H,-0.3808249526,4.273309981 + 3,-0.4522978125\H,2.2385550907,1.8987848012,-0.3368768966\\Version=ES6 + 4L-G16RevA.03\State=1-A\HF=-879.4044446\RMSD=5.574e-09\RMSF=5.673e-06\ + Dipole=-2.7504278,1.0761842,3.6380319\Quadrupole=-5.3723191,10.6842589 + ,-5.3119398,10.7449465,10.5351288,-4.1556609\PG=C01 [X(C14H18N2O3)]\\@ + + + WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. + WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... + AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY + Job cpu time: 12 days 16 hours 6 minutes 59.9 seconds. + Elapsed time: 0 days 12 hours 45 minutes 19.0 seconds. + File lengths (MBytes): RWF= 2448 Int= 0 D2E= 0 Chk= 72 Scr= 16 + Normal termination of Gaussian 16 at Thu Jul 19 07:53:10 2018. + Link1: Proceeding to internal job step number 2. + --------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPP Freq + --------------------------------------------------------------------- + 1/5=1,6=200,10=4,11=1,29=7,30=1,38=1,40=1,71=10/1,3; + 2/12=2,40=1/2; + 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=1,124=31,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/5=1,6=200,10=4,11=1,30=1,71=10/3; + 99//99; + Structure from the checkpoint file: "kuf5ss5g.chk" + ------------------- + Title Card Required + ------------------- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + C,0,2.3395114975,-0.6131806816,0.2769869624 + C,0,2.4946370133,-0.8599933504,-1.2364990364 + O,0,3.560510612,-1.3576036566,-1.5794329124 + O,0,1.5124409867,-0.5948084332,-2.0024739713 + H,0,0.3459349318,-0.0477368971,-1.5914915712 + H,0,3.3110333327,-0.2900603922,0.6547106769 + N,0,1.3203007635,0.3704621755,0.674278168 + C,0,1.4104232459,1.6487901975,0.3187819779 + C,0,0.4119915556,2.5675321511,0.5346961842 + H,0,-0.4005804437,2.3066241632,1.2027824035 + O,0,-0.473700375,1.7748216097,-1.213571792 + N,0,-0.5811665744,0.5367210157,-1.2409022245 + C,0,0.5154192101,-0.1073620474,1.8130569631 + H,0,-0.4985161892,-0.3536564659,1.4937125743 + H,0,0.4582330322,0.6741132591,2.5690425583 + C,0,1.2621208663,-1.3533113618,2.2809273951 + H,0,0.5964126924,-2.0661821933,2.762385648 + H,0,2.0457898548,-1.0766312566,2.9870779941 + C,0,1.8831127362,-1.8857670524,0.9933045693 + H,0,2.7104741531,-2.5718254091,1.1516691921 + C,0,-1.6792410574,-0.0778947355,-0.631252262 + C,0,-2.6569259482,0.6653601449,0.026915061 + C,0,-3.698568702,-0.0025439131,0.6529553151 + C,0,-3.7668040146,-1.3901704565,0.6203232527 + C,0,-2.7877228459,-2.122033366,-0.0466982079 + C,0,-1.7393238409,-1.4718464688,-0.6719472162 + H,0,-2.5957329089,1.7445125563,0.032479967 + H,0,-4.4637081973,0.5639079902,1.1667708005 + H,0,-4.5838456318,-1.9025755803,1.1100019337 + H,0,-2.8434676351,-3.2018060721,-0.0768491783 + H,0,-0.9665318513,-2.0225193314,-1.1942328936 + H,0,1.1243612809,-2.3889008022,0.3890498105 + C,0,0.5209222178,3.9831189989,0.0919926815 + H,0,0.616898876,4.6599583174,0.9435292791 + H,0,1.378510219,4.1270495615,-0.5642893937 + H,0,-0.3808249526,4.2733099813,-0.4522978125 + H,0,2.2385550907,1.8987848012,-0.3368768966 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.5413 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.0913 calculate D2E/DX2 analytically ! + ! R3 R(1,7) 1.4711 calculate D2E/DX2 analytically ! + ! R4 R(1,19) 1.53 calculate D2E/DX2 analytically ! + ! R5 R(2,3) 1.2253 calculate D2E/DX2 analytically ! + ! R6 R(2,4) 1.2735 calculate D2E/DX2 analytically ! + ! R7 R(4,5) 1.3524 calculate D2E/DX2 analytically ! + ! R8 R(5,12) 1.1507 calculate D2E/DX2 analytically ! + ! R9 R(7,8) 1.3299 calculate D2E/DX2 analytically ! + ! R10 R(7,13) 1.4741 calculate D2E/DX2 analytically ! + ! R11 R(8,9) 1.3739 calculate D2E/DX2 analytically ! + ! R12 R(8,37) 1.0854 calculate D2E/DX2 analytically ! + ! R13 R(9,10) 1.0838 calculate D2E/DX2 analytically ! + ! R14 R(9,33) 1.4872 calculate D2E/DX2 analytically ! + ! R15 R(11,12) 1.2431 calculate D2E/DX2 analytically ! + ! R16 R(12,21) 1.3983 calculate D2E/DX2 analytically ! + ! R17 R(13,14) 1.0912 calculate D2E/DX2 analytically ! + ! R18 R(13,15) 1.0888 calculate D2E/DX2 analytically ! + ! R19 R(13,16) 1.5261 calculate D2E/DX2 analytically ! + ! R20 R(16,17) 1.0877 calculate D2E/DX2 analytically ! + ! R21 R(16,18) 1.0906 calculate D2E/DX2 analytically ! + ! R22 R(16,19) 1.5255 calculate D2E/DX2 analytically ! + ! R23 R(19,20) 1.0864 calculate D2E/DX2 analytically ! + ! R24 R(19,32) 1.0927 calculate D2E/DX2 analytically ! + ! R25 R(21,22) 1.3934 calculate D2E/DX2 analytically ! + ! R26 R(21,26) 1.3958 calculate D2E/DX2 analytically ! + ! R27 R(22,23) 1.3867 calculate D2E/DX2 analytically ! + ! R28 R(22,27) 1.0809 calculate D2E/DX2 analytically ! + ! R29 R(23,24) 1.3897 calculate D2E/DX2 analytically ! + ! R30 R(23,28) 1.0818 calculate D2E/DX2 analytically ! + ! R31 R(24,25) 1.3925 calculate D2E/DX2 analytically ! + ! R32 R(24,29) 1.0816 calculate D2E/DX2 analytically ! + ! R33 R(25,26) 1.383 calculate D2E/DX2 analytically ! + ! R34 R(25,30) 1.0816 calculate D2E/DX2 analytically ! + ! R35 R(26,31) 1.0832 calculate D2E/DX2 analytically ! + ! R36 R(33,34) 1.092 calculate D2E/DX2 analytically ! + ! R37 R(33,35) 1.0894 calculate D2E/DX2 analytically ! + ! R38 R(33,36) 1.0925 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 107.3189 calculate D2E/DX2 analytically ! + ! A2 A(2,1,7) 116.2307 calculate D2E/DX2 analytically ! + ! A3 A(2,1,19) 110.8893 calculate D2E/DX2 analytically ! + ! A4 A(6,1,7) 108.9852 calculate D2E/DX2 analytically ! + ! A5 A(6,1,19) 110.4741 calculate D2E/DX2 analytically ! + ! A6 A(7,1,19) 102.8876 calculate D2E/DX2 analytically ! + ! A7 A(1,2,3) 115.3037 calculate D2E/DX2 analytically ! + ! A8 A(1,2,4) 118.6629 calculate D2E/DX2 analytically ! + ! A9 A(3,2,4) 125.9554 calculate D2E/DX2 analytically ! + ! A10 A(2,4,5) 124.5214 calculate D2E/DX2 analytically ! + ! A11 A(1,7,8) 121.572 calculate D2E/DX2 analytically ! + ! A12 A(1,7,13) 111.7267 calculate D2E/DX2 analytically ! + ! A13 A(8,7,13) 123.7165 calculate D2E/DX2 analytically ! + ! A14 A(7,8,9) 123.472 calculate D2E/DX2 analytically ! + ! A15 A(7,8,37) 115.757 calculate D2E/DX2 analytically ! + ! A16 A(9,8,37) 119.6934 calculate D2E/DX2 analytically ! + ! A17 A(8,9,10) 118.7332 calculate D2E/DX2 analytically ! + ! A18 A(8,9,33) 122.4463 calculate D2E/DX2 analytically ! + ! A19 A(10,9,33) 117.875 calculate D2E/DX2 analytically ! + ! A20 A(5,12,11) 116.2922 calculate D2E/DX2 analytically ! + ! A21 A(5,12,21) 122.8409 calculate D2E/DX2 analytically ! + ! A22 A(11,12,21) 119.7426 calculate D2E/DX2 analytically ! + ! A23 A(7,13,14) 110.7589 calculate D2E/DX2 analytically ! + ! A24 A(7,13,15) 109.4152 calculate D2E/DX2 analytically ! + ! A25 A(7,13,16) 103.5521 calculate D2E/DX2 analytically ! + ! A26 A(14,13,15) 108.4452 calculate D2E/DX2 analytically ! + ! A27 A(14,13,16) 111.1063 calculate D2E/DX2 analytically ! + ! A28 A(15,13,16) 113.5047 calculate D2E/DX2 analytically ! + ! A29 A(13,16,17) 111.7973 calculate D2E/DX2 analytically ! + ! A30 A(13,16,18) 110.059 calculate D2E/DX2 analytically ! + ! A31 A(13,16,19) 103.0249 calculate D2E/DX2 analytically ! + ! A32 A(17,16,18) 108.6299 calculate D2E/DX2 analytically ! + ! A33 A(17,16,19) 113.2034 calculate D2E/DX2 analytically ! + ! A34 A(18,16,19) 110.0338 calculate D2E/DX2 analytically ! + ! A35 A(1,19,16) 103.0791 calculate D2E/DX2 analytically ! + ! A36 A(1,19,20) 111.489 calculate D2E/DX2 analytically ! + ! A37 A(1,19,32) 109.3428 calculate D2E/DX2 analytically ! + ! A38 A(16,19,20) 114.0409 calculate D2E/DX2 analytically ! + ! A39 A(16,19,32) 110.1706 calculate D2E/DX2 analytically ! + ! A40 A(20,19,32) 108.5815 calculate D2E/DX2 analytically ! + ! A41 A(12,21,22) 121.5003 calculate D2E/DX2 analytically ! + ! A42 A(12,21,26) 117.3902 calculate D2E/DX2 analytically ! + ! A43 A(22,21,26) 121.0824 calculate D2E/DX2 analytically ! + ! A44 A(21,22,23) 118.9067 calculate D2E/DX2 analytically ! + ! A45 A(21,22,27) 119.6874 calculate D2E/DX2 analytically ! + ! A46 A(23,22,27) 121.4033 calculate D2E/DX2 analytically ! + ! A47 A(22,23,24) 120.4778 calculate D2E/DX2 analytically ! + ! A48 A(22,23,28) 119.5706 calculate D2E/DX2 analytically ! + ! A49 A(24,23,28) 119.9513 calculate D2E/DX2 analytically ! + ! A50 A(23,24,25) 120.0999 calculate D2E/DX2 analytically ! + ! A51 A(23,24,29) 119.9667 calculate D2E/DX2 analytically ! + ! A52 A(25,24,29) 119.9329 calculate D2E/DX2 analytically ! + ! A53 A(24,25,26) 120.1618 calculate D2E/DX2 analytically ! + ! A54 A(24,25,30) 120.1176 calculate D2E/DX2 analytically ! + ! A55 A(26,25,30) 119.7205 calculate D2E/DX2 analytically ! + ! A56 A(21,26,25) 119.2699 calculate D2E/DX2 analytically ! + ! A57 A(21,26,31) 119.41 calculate D2E/DX2 analytically ! + ! A58 A(25,26,31) 121.3198 calculate D2E/DX2 analytically ! + ! A59 A(9,33,34) 111.3638 calculate D2E/DX2 analytically ! + ! A60 A(9,33,35) 111.2681 calculate D2E/DX2 analytically ! + ! A61 A(9,33,36) 109.9178 calculate D2E/DX2 analytically ! + ! A62 A(34,33,35) 108.5832 calculate D2E/DX2 analytically ! + ! A63 A(34,33,36) 107.2418 calculate D2E/DX2 analytically ! + ! A64 A(35,33,36) 108.3317 calculate D2E/DX2 analytically ! + ! A65 L(4,5,12,7,-1) 177.699 calculate D2E/DX2 analytically ! + ! A66 L(4,5,12,7,-2) 173.6355 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) 37.5192 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,4) -145.501 calculate D2E/DX2 analytically ! + ! D3 D(7,1,2,3) 159.7641 calculate D2E/DX2 analytically ! + ! D4 D(7,1,2,4) -23.2561 calculate D2E/DX2 analytically ! + ! D5 D(19,1,2,3) -83.2234 calculate D2E/DX2 analytically ! + ! D6 D(19,1,2,4) 93.7564 calculate D2E/DX2 analytically ! + ! D7 D(2,1,7,8) -63.014 calculate D2E/DX2 analytically ! + ! D8 D(2,1,7,13) 135.8608 calculate D2E/DX2 analytically ! + ! D9 D(6,1,7,8) 58.3499 calculate D2E/DX2 analytically ! + ! D10 D(6,1,7,13) -102.7753 calculate D2E/DX2 analytically ! + ! D11 D(19,1,7,8) 175.6198 calculate D2E/DX2 analytically ! + ! D12 D(19,1,7,13) 14.4945 calculate D2E/DX2 analytically ! + ! D13 D(2,1,19,16) -158.2099 calculate D2E/DX2 analytically ! + ! D14 D(2,1,19,20) 79.0421 calculate D2E/DX2 analytically ! + ! D15 D(2,1,19,32) -41.0336 calculate D2E/DX2 analytically ! + ! D16 D(6,1,19,16) 82.9338 calculate D2E/DX2 analytically ! + ! D17 D(6,1,19,20) -39.8143 calculate D2E/DX2 analytically ! + ! D18 D(6,1,19,32) -159.8899 calculate D2E/DX2 analytically ! + ! D19 D(7,1,19,16) -33.2762 calculate D2E/DX2 analytically ! + ! D20 D(7,1,19,20) -156.0242 calculate D2E/DX2 analytically ! + ! D21 D(7,1,19,32) 83.9002 calculate D2E/DX2 analytically ! + ! D22 D(1,2,4,5) 3.1907 calculate D2E/DX2 analytically ! + ! D23 D(3,2,4,5) 179.8172 calculate D2E/DX2 analytically ! + ! D24 D(2,4,12,11) 83.4664 calculate D2E/DX2 analytically ! + ! D25 D(2,4,12,21) -83.3198 calculate D2E/DX2 analytically ! + ! D26 D(1,7,8,9) 172.3056 calculate D2E/DX2 analytically ! + ! D27 D(1,7,8,37) 4.2436 calculate D2E/DX2 analytically ! + ! D28 D(13,7,8,9) -28.8739 calculate D2E/DX2 analytically ! + ! D29 D(13,7,8,37) 163.0642 calculate D2E/DX2 analytically ! + ! D30 D(1,7,13,14) -108.9858 calculate D2E/DX2 analytically ! + ! D31 D(1,7,13,15) 131.5183 calculate D2E/DX2 analytically ! + ! D32 D(1,7,13,16) 10.1902 calculate D2E/DX2 analytically ! + ! D33 D(8,7,13,14) 90.365 calculate D2E/DX2 analytically ! + ! D34 D(8,7,13,15) -29.1308 calculate D2E/DX2 analytically ! + ! D35 D(8,7,13,16) -150.4589 calculate D2E/DX2 analytically ! + ! D36 D(7,8,9,10) 13.202 calculate D2E/DX2 analytically ! + ! D37 D(7,8,9,33) -178.1682 calculate D2E/DX2 analytically ! + ! D38 D(37,8,9,10) -179.182 calculate D2E/DX2 analytically ! + ! D39 D(37,8,9,33) -10.5522 calculate D2E/DX2 analytically ! + ! D40 D(8,9,33,34) -110.6939 calculate D2E/DX2 analytically ! + ! D41 D(8,9,33,35) 10.6024 calculate D2E/DX2 analytically ! + ! D42 D(8,9,33,36) 130.6036 calculate D2E/DX2 analytically ! + ! D43 D(10,9,33,34) 58.0284 calculate D2E/DX2 analytically ! + ! D44 D(10,9,33,35) 179.3247 calculate D2E/DX2 analytically ! + ! D45 D(10,9,33,36) -60.6741 calculate D2E/DX2 analytically ! + ! D46 D(5,12,21,22) 166.5938 calculate D2E/DX2 analytically ! + ! D47 D(5,12,21,26) -11.5308 calculate D2E/DX2 analytically ! + ! D48 D(11,12,21,22) -0.8288 calculate D2E/DX2 analytically ! + ! D49 D(11,12,21,26) -178.9534 calculate D2E/DX2 analytically ! + ! D50 D(7,13,16,17) -152.6206 calculate D2E/DX2 analytically ! + ! D51 D(7,13,16,18) 86.5625 calculate D2E/DX2 analytically ! + ! D52 D(7,13,16,19) -30.7468 calculate D2E/DX2 analytically ! + ! D53 D(14,13,16,17) -33.6838 calculate D2E/DX2 analytically ! + ! D54 D(14,13,16,18) -154.5006 calculate D2E/DX2 analytically ! + ! D55 D(14,13,16,19) 88.1901 calculate D2E/DX2 analytically ! + ! D56 D(15,13,16,17) 88.844 calculate D2E/DX2 analytically ! + ! D57 D(15,13,16,18) -31.9728 calculate D2E/DX2 analytically ! + ! D58 D(15,13,16,19) -149.2821 calculate D2E/DX2 analytically ! + ! D59 D(13,16,19,1) 39.9347 calculate D2E/DX2 analytically ! + ! D60 D(13,16,19,20) 160.9613 calculate D2E/DX2 analytically ! + ! D61 D(13,16,19,32) -76.6551 calculate D2E/DX2 analytically ! + ! D62 D(17,16,19,1) 160.8543 calculate D2E/DX2 analytically ! + ! D63 D(17,16,19,20) -78.1191 calculate D2E/DX2 analytically ! + ! D64 D(17,16,19,32) 44.2645 calculate D2E/DX2 analytically ! + ! D65 D(18,16,19,1) -77.3924 calculate D2E/DX2 analytically ! + ! D66 D(18,16,19,20) 43.6342 calculate D2E/DX2 analytically ! + ! D67 D(18,16,19,32) 166.0178 calculate D2E/DX2 analytically ! + ! D68 D(12,21,22,23) -177.7727 calculate D2E/DX2 analytically ! + ! D69 D(12,21,22,27) 2.8047 calculate D2E/DX2 analytically ! + ! D70 D(26,21,22,23) 0.283 calculate D2E/DX2 analytically ! + ! D71 D(26,21,22,27) -179.1396 calculate D2E/DX2 analytically ! + ! D72 D(12,21,26,25) 178.0909 calculate D2E/DX2 analytically ! + ! D73 D(12,21,26,31) -2.0788 calculate D2E/DX2 analytically ! + ! D74 D(22,21,26,25) -0.042 calculate D2E/DX2 analytically ! + ! D75 D(22,21,26,31) 179.7883 calculate D2E/DX2 analytically ! + ! D76 D(21,22,23,24) -0.1788 calculate D2E/DX2 analytically ! + ! D77 D(21,22,23,28) -179.9751 calculate D2E/DX2 analytically ! + ! D78 D(27,22,23,24) 179.2335 calculate D2E/DX2 analytically ! + ! D79 D(27,22,23,28) -0.5628 calculate D2E/DX2 analytically ! + ! D80 D(22,23,24,25) -0.1633 calculate D2E/DX2 analytically ! + ! D81 D(22,23,24,29) -179.8968 calculate D2E/DX2 analytically ! + ! D82 D(28,23,24,25) 179.6322 calculate D2E/DX2 analytically ! + ! D83 D(28,23,24,29) -0.1012 calculate D2E/DX2 analytically ! + ! D84 D(23,24,25,26) 0.4088 calculate D2E/DX2 analytically ! + ! D85 D(23,24,25,30) -179.6675 calculate D2E/DX2 analytically ! + ! D86 D(29,24,25,26) -179.8577 calculate D2E/DX2 analytically ! + ! D87 D(29,24,25,30) 0.066 calculate D2E/DX2 analytically ! + ! D88 D(24,25,26,21) -0.3046 calculate D2E/DX2 analytically ! + ! D89 D(24,25,26,31) 179.8684 calculate D2E/DX2 analytically ! + ! D90 D(30,25,26,21) 179.7713 calculate D2E/DX2 analytically ! + ! D91 D(30,25,26,31) -0.0557 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.339511 -0.613181 0.276987 + 2 6 0 2.494637 -0.859993 -1.236499 + 3 8 0 3.560511 -1.357604 -1.579433 + 4 8 0 1.512441 -0.594808 -2.002474 + 5 1 0 0.345935 -0.047737 -1.591492 + 6 1 0 3.311033 -0.290060 0.654711 + 7 7 0 1.320301 0.370462 0.674278 + 8 6 0 1.410423 1.648790 0.318782 + 9 6 0 0.411992 2.567532 0.534696 + 10 1 0 -0.400580 2.306624 1.202782 + 11 8 0 -0.473700 1.774822 -1.213572 + 12 7 0 -0.581167 0.536721 -1.240902 + 13 6 0 0.515419 -0.107362 1.813057 + 14 1 0 -0.498516 -0.353656 1.493713 + 15 1 0 0.458233 0.674113 2.569043 + 16 6 0 1.262121 -1.353311 2.280927 + 17 1 0 0.596413 -2.066182 2.762386 + 18 1 0 2.045790 -1.076631 2.987078 + 19 6 0 1.883113 -1.885767 0.993305 + 20 1 0 2.710474 -2.571825 1.151669 + 21 6 0 -1.679241 -0.077895 -0.631252 + 22 6 0 -2.656926 0.665360 0.026915 + 23 6 0 -3.698569 -0.002544 0.652955 + 24 6 0 -3.766804 -1.390170 0.620323 + 25 6 0 -2.787723 -2.122033 -0.046698 + 26 6 0 -1.739324 -1.471846 -0.671947 + 27 1 0 -2.595733 1.744513 0.032480 + 28 1 0 -4.463708 0.563908 1.166771 + 29 1 0 -4.583846 -1.902576 1.110002 + 30 1 0 -2.843468 -3.201806 -0.076849 + 31 1 0 -0.966532 -2.022519 -1.194233 + 32 1 0 1.124361 -2.388901 0.389050 + 33 6 0 0.520922 3.983119 0.091993 + 34 1 0 0.616899 4.659958 0.943529 + 35 1 0 1.378510 4.127050 -0.564289 + 36 1 0 -0.380825 4.273310 -0.452298 + 37 1 0 2.238555 1.898785 -0.336877 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.541305 0.000000 + 3 O 2.343352 1.225278 0.000000 + 4 O 2.424938 1.273479 2.226075 0.000000 + 5 H 2.790213 2.324371 3.471224 1.352379 0.000000 + 6 H 1.091300 2.137288 2.488631 3.223110 3.727728 + 7 N 1.471117 2.558155 3.617176 2.851958 2.501598 + 8 C 2.445703 3.144585 4.155057 3.229918 2.767758 + 9 C 3.728094 4.384344 5.457967 4.201026 3.371153 + 10 H 4.109801 4.935569 6.071040 4.727751 3.729379 + 11 O 3.979759 3.969106 5.120625 3.190967 2.033801 + 12 N 3.486635 3.378076 4.566898 2.498708 1.150661 + 13 C 2.437760 3.712620 4.727015 3.973655 3.409286 + 14 H 3.098738 4.082817 5.189203 4.040473 3.213280 + 15 H 3.232623 4.580674 5.564337 4.860070 4.224183 + 16 C 2.392560 3.759621 4.492771 4.357237 4.188025 + 17 H 3.365533 4.587944 5.304653 5.070299 4.805529 + 18 H 2.765077 4.252881 4.819372 5.041056 4.991135 + 19 C 1.529996 2.529466 3.116344 3.283087 3.524548 + 20 H 2.176918 2.946235 3.107381 3.910562 4.414408 + 21 C 4.154732 4.289436 5.476468 3.512020 2.241497 + 22 C 5.163486 5.519196 6.732700 4.805212 3.484956 + 23 C 6.080513 6.531543 7.714530 5.878495 4.625753 + 24 C 6.165118 6.552444 7.650459 5.948285 4.858896 + 25 C 5.354432 5.559829 6.575234 4.964764 4.063115 + 26 C 4.274890 4.315033 5.378181 3.621253 2.687369 + 27 H 5.474956 5.857100 7.079599 5.146897 3.808261 + 28 H 6.961397 7.498118 8.696087 6.863024 5.578063 + 29 H 7.091497 7.529805 8.594219 6.968678 5.919563 + 30 H 5.804262 5.943420 6.831528 5.429402 4.734404 + 31 H 3.883381 3.651430 4.591798 2.972695 2.404194 + 32 H 2.154607 2.618706 3.297472 3.014757 3.163786 + 33 C 4.946459 5.395941 6.368366 5.131015 4.371789 + 34 H 5.587277 6.224812 7.158299 6.090444 5.353704 + 35 H 4.909282 5.154435 5.989413 4.937839 4.421561 + 36 H 5.640025 5.935828 6.965038 5.448493 4.527404 + 37 H 2.587855 2.913032 3.727677 3.085363 2.990822 + 6 7 8 9 10 + 6 H 0.000000 + 7 N 2.097544 0.000000 + 8 C 2.735746 1.329896 0.000000 + 9 C 4.072429 2.381517 1.373889 0.000000 + 10 H 4.562809 2.643761 2.119891 1.083829 0.000000 + 11 O 4.698769 2.958825 2.431854 2.114067 2.475263 + 12 N 4.407509 2.703911 2.763285 2.874597 3.022708 + 13 C 3.031601 1.474099 2.473451 2.966473 2.653077 + 14 H 3.901363 2.122243 3.005712 3.206568 2.677933 + 15 H 3.568300 2.103686 2.630653 2.779521 2.295500 + 16 C 2.823672 2.357138 3.589516 4.375507 4.161983 + 17 H 3.868600 3.289596 4.520490 5.144698 4.748452 + 18 H 2.767575 2.823023 3.866706 4.686513 4.540359 + 19 C 2.167921 2.347148 3.629258 4.712366 4.778627 + 20 H 2.411243 3.289003 4.494155 5.663627 5.786237 + 21 C 5.157669 3.301921 3.664701 3.568049 3.268729 + 22 C 6.076470 4.040344 4.194717 3.646142 3.027789 + 23 C 7.015496 5.032757 5.379626 4.849328 4.063409 + 24 C 7.162905 5.383435 6.010815 5.756134 5.033588 + 25 C 6.406475 4.858827 5.654831 5.706857 5.183884 + 26 C 5.353760 3.816769 4.543217 4.732941 4.425346 + 27 H 6.278260 4.199433 4.017514 3.158479 2.550347 + 28 H 7.838244 5.808161 6.033363 5.309094 4.421240 + 29 H 8.070725 6.341569 7.012096 6.728390 5.935122 + 30 H 6.847724 5.537351 6.463776 6.652613 6.160191 + 31 H 4.971677 3.800960 4.627920 5.094909 4.980709 + 32 H 3.042572 2.780977 4.048422 5.009482 5.003555 + 33 C 5.134339 3.745578 2.508333 1.487191 2.212161 + 34 H 5.643090 4.355117 3.176023 2.141817 2.576947 + 35 H 4.973074 3.955931 2.631084 2.138696 3.098654 + 36 H 5.973243 4.404001 3.269746 2.124239 2.570512 + 37 H 2.631444 2.049731 1.085444 2.131478 3.082518 + 11 12 13 14 15 + 11 O 0.000000 + 12 N 1.243056 0.000000 + 13 C 3.698845 3.308173 0.000000 + 14 H 3.443897 2.877103 1.091195 0.000000 + 15 H 4.048238 3.951570 1.088801 1.768619 0.000000 + 16 C 5.000981 4.401501 1.526059 2.172294 2.199931 + 17 H 5.630869 4.918141 2.178247 2.396069 2.750581 + 18 H 5.667810 5.232554 2.158667 3.037487 2.400041 + 19 C 4.881063 4.114948 2.388578 2.875748 3.326593 + 20 H 5.884443 5.120777 3.365900 3.915978 4.197339 + 21 C 2.285822 1.398282 3.285126 2.446555 3.921250 + 22 C 2.745212 2.435711 3.721717 2.801539 4.020784 + 23 C 4.128284 3.687235 4.372015 3.327234 4.626906 + 24 C 4.921877 4.162374 4.626624 3.538202 5.090158 + 25 C 4.679933 3.655679 4.292824 3.277269 5.019638 + 26 C 3.526473 2.387338 3.622282 2.734965 4.465245 + 27 H 2.461013 2.671842 4.034744 3.306937 4.111765 + 28 H 4.801302 4.568562 5.065570 4.083083 5.118986 + 29 H 5.984609 5.243888 5.451567 4.385921 5.847280 + 30 H 5.628033 4.522125 4.942616 4.009666 5.738007 + 31 H 3.829237 2.588512 3.861062 3.198311 4.843968 + 32 H 4.739070 3.758302 2.757540 2.827761 3.818134 + 33 C 2.751427 3.856017 4.437807 4.670299 4.133912 + 34 H 3.763842 4.817488 4.847032 5.165577 4.307485 + 35 H 3.063532 4.145913 4.932235 5.275920 4.752625 + 36 H 2.613543 3.824151 5.012522 5.020919 4.773545 + 37 H 2.853119 3.259342 3.408231 3.989500 3.621289 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.087729 0.000000 + 18 H 1.090568 1.769291 0.000000 + 19 C 1.525488 2.194947 2.157845 0.000000 + 20 H 2.204025 2.705428 2.458889 1.086408 0.000000 + 21 C 4.331176 4.544080 5.288255 4.312534 5.354260 + 22 C 4.951215 5.052557 5.823456 5.296613 6.368157 + 23 C 5.392894 5.211062 6.292809 5.900638 6.922843 + 24 C 5.296135 4.907452 6.283795 5.683862 6.605586 + 25 C 4.733921 4.398459 5.801682 4.791047 5.645225 + 26 C 4.212148 4.195658 5.279370 4.008296 4.933177 + 27 H 5.434617 5.671294 6.183222 5.844842 6.931031 + 28 H 6.140211 5.921840 6.955462 6.805375 7.829556 + 29 H 5.987327 5.439873 6.939572 6.468033 7.325076 + 30 H 5.082509 4.602572 6.148891 5.021728 5.722971 + 31 H 4.182281 4.254355 5.239480 3.595065 4.396063 + 32 H 2.161163 2.452672 3.053004 1.092690 1.769408 + 33 C 5.815350 6.612922 6.025596 6.091941 6.991734 + 34 H 6.193897 6.967756 6.255100 6.667255 7.531605 + 35 H 6.176015 7.073511 6.335280 6.231748 7.042270 + 36 H 6.467508 7.174841 6.807322 6.719331 7.680151 + 37 H 4.287476 5.293678 4.465303 4.027227 4.735487 + 21 22 23 24 25 + 21 C 0.000000 + 22 C 1.393370 0.000000 + 23 C 2.394275 1.386738 0.000000 + 24 C 2.765218 2.410222 1.389686 0.000000 + 25 C 2.397694 2.791431 2.410683 1.392530 0.000000 + 26 C 1.395839 2.428591 2.784395 2.405683 1.383047 + 27 H 2.145149 1.080900 2.157184 3.397529 3.872119 + 28 H 3.376101 2.138697 1.081810 2.145391 3.390533 + 29 H 3.846837 3.388272 2.145397 1.081620 2.147597 + 30 H 3.379587 3.873053 3.391031 2.149563 1.081631 + 31 H 2.146268 3.401960 3.867354 3.396175 2.154873 + 32 H 3.773851 4.874196 5.387485 4.997444 3.945313 + 33 C 4.675001 4.594614 5.831320 6.894633 6.945448 + 34 H 5.495402 5.245467 6.359766 7.478327 7.652935 + 35 H 5.199604 5.349538 6.656723 7.636575 7.528375 + 36 H 4.544325 4.292736 5.523761 6.685086 6.845297 + 37 H 4.398073 5.061563 6.312231 6.913595 6.443187 + 26 27 28 29 30 + 26 C 0.000000 + 27 H 3.402149 0.000000 + 28 H 3.866193 2.483903 0.000000 + 29 H 3.384106 4.291258 2.470060 0.000000 + 30 H 2.136828 4.953725 4.283967 2.474981 0.000000 + 31 H 1.083158 4.283649 4.949160 4.290553 2.482368 + 32 H 3.188635 5.572374 6.367924 5.774072 4.076953 + 33 C 5.953903 3.837765 6.139437 7.857251 7.935413 + 34 H 6.764657 4.432927 6.529934 8.375100 8.650009 + 35 H 6.409377 4.671962 7.058616 8.643455 8.472002 + 36 H 5.907672 3.396416 5.748998 7.632020 7.879272 + 37 H 5.224648 4.850831 6.997370 7.942855 7.204901 + 31 32 33 34 35 + 31 H 0.000000 + 32 H 2.648179 0.000000 + 33 C 6.319382 6.407419 0.000000 + 34 H 7.192551 7.088821 1.091988 0.000000 + 35 H 6.611600 6.590224 1.089440 1.771316 0.000000 + 36 H 6.366395 6.881752 1.092525 1.758773 1.768953 + 37 H 5.136562 4.489170 2.734710 3.448665 2.399283 + 36 37 + 36 H 0.000000 + 37 H 3.537350 0.000000 + Stoichiometry C14H18N2O3 + Framework group C1[X(C14H18N2O3)] + Deg. of freedom 105 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.221888 -0.760992 0.450103 + 2 6 0 2.506713 -0.941556 -1.053856 + 3 8 0 3.576576 -1.474212 -1.323999 + 4 8 0 1.613402 -0.591175 -1.891101 + 5 1 0 0.439304 -0.007484 -1.559849 + 6 1 0 3.167327 -0.505139 0.931372 + 7 7 0 1.215173 0.251578 0.804238 + 8 6 0 1.395472 1.539587 0.526487 + 9 6 0 0.423482 2.495172 0.698721 + 10 1 0 -0.458931 2.242815 1.275218 + 11 8 0 -0.329432 1.833023 -1.162451 + 12 7 0 -0.489353 0.604557 -1.264851 + 13 6 0 0.286626 -0.240367 1.838046 + 14 1 0 -0.703011 -0.420305 1.415024 + 15 1 0 0.194099 0.505426 2.625904 + 16 6 0 0.929571 -1.543025 2.305549 + 17 1 0 0.190398 -2.244496 2.685964 + 18 1 0 1.655355 -1.340100 3.093836 + 19 6 0 1.643786 -2.042595 1.053576 + 20 1 0 2.421056 -2.775711 1.250236 + 21 6 0 -1.666141 0.016335 -0.791185 + 22 6 0 -2.666758 0.774393 -0.186543 + 23 6 0 -3.791345 0.129418 0.305751 + 24 6 0 -3.918465 -1.249902 0.193754 + 25 6 0 -2.915119 -1.996236 -0.418964 + 26 6 0 -1.784682 -1.369309 -0.910791 + 27 1 0 -2.557961 1.847644 -0.118405 + 28 1 0 -4.574997 0.707553 0.776880 + 29 1 0 -4.799922 -1.744283 0.579140 + 30 1 0 -3.016225 -3.069184 -0.511087 + 31 1 0 -0.991918 -1.931672 -1.388812 + 32 1 0 0.923082 -2.477602 0.356923 + 33 6 0 0.636810 3.923404 0.343216 + 34 1 0 0.682980 4.552585 1.234528 + 35 1 0 1.557639 4.056260 -0.223620 + 36 1 0 -0.196107 4.283997 -0.264922 + 37 1 0 2.291708 1.779684 -0.036810 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.4917212 0.3309263 0.2697174 + Standard basis: def2TZVPP (5D, 7F) + There are 954 symmetry adapted cartesian basis functions of A symmetry. + There are 841 symmetry adapted basis functions of A symmetry. + 841 basis functions, 1275 primitive gaussians, 954 cartesian basis functions + 70 alpha electrons 70 beta electrons + nuclear repulsion energy 1532.5489809248 Hartrees. + NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1532.5462593341 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 37. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1532.5389277579 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45955 LenP2D= 93891. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 841 RedAO= T EigKep= 7.37D-06 NBF= 841 + NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 + Initial guess from the checkpoint file: "kuf5ss5g.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 20467632. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2612. + Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 984 117. + Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 2612. + Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1340 1226. + Error on total polarization charges = 0.04348 + SCF Done: E(RM062X) = -879.404444557 A.U. after 1 cycles + NFock= 1 Conv=0.43D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.60 + (included in total energy above) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 841 + NBasis= 841 NAE= 70 NBE= 70 NFC= 0 NFV= 0 + NROrb= 841 NOA= 70 NOB= 70 NVA= 771 NVB= 771 + + **** Warning!!: The largest alpha MO coefficient is 0.41634813D+02 + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45955 LenP2D= 93891. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Number of processors reduced to 15 by ecpmxn. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 38 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=1111111111111111111111111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + CalDSu exits because no D1Ps are significant. + There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 111 vectors produced by pass 0 Test12= 5.40D-14 1.00D-09 XBig12= 2.14D+02 1.07D+01. + AX will form 111 AO Fock derivatives at one time. + 111 vectors produced by pass 1 Test12= 5.40D-14 1.00D-09 XBig12= 2.01D+01 7.86D-01. + 111 vectors produced by pass 2 Test12= 5.40D-14 1.00D-09 XBig12= 4.02D-01 7.81D-02. + 111 vectors produced by pass 3 Test12= 5.40D-14 1.00D-09 XBig12= 4.38D-03 7.02D-03. + 111 vectors produced by pass 4 Test12= 5.40D-14 1.00D-09 XBig12= 3.67D-05 4.55D-04. + 111 vectors produced by pass 5 Test12= 5.40D-14 1.00D-09 XBig12= 2.40D-07 3.91D-05. + 93 vectors produced by pass 6 Test12= 5.40D-14 1.00D-09 XBig12= 1.23D-09 1.95D-06. + 22 vectors produced by pass 7 Test12= 5.40D-14 1.00D-09 XBig12= 5.04D-12 1.34D-07. + 3 vectors produced by pass 8 Test12= 5.40D-14 1.00D-09 XBig12= 2.40D-14 8.08D-09. + 3 vectors produced by pass 9 Test12= 5.40D-14 1.00D-09 XBig12= 5.97D-15 8.05D-09. + 3 vectors produced by pass 10 Test12= 5.40D-14 1.00D-09 XBig12= 5.10D-15 5.75D-09. + 3 vectors produced by pass 11 Test12= 5.40D-14 1.00D-09 XBig12= 9.91D-15 8.05D-09. + 3 vectors produced by pass 12 Test12= 5.40D-14 1.00D-09 XBig12= 3.09D-15 7.84D-09. + 3 vectors produced by pass 13 Test12= 5.40D-14 1.00D-09 XBig12= 3.27D-15 4.85D-09. + 3 vectors produced by pass 14 Test12= 5.40D-14 1.00D-09 XBig12= 3.92D-15 7.31D-09. + 3 vectors produced by pass 15 Test12= 5.40D-14 1.00D-09 XBig12= 1.57D-15 2.78D-09. + 3 vectors produced by pass 16 Test12= 5.40D-14 1.00D-09 XBig12= 1.32D-15 2.97D-09. + 3 vectors produced by pass 17 Test12= 5.40D-14 1.00D-09 XBig12= 2.59D-15 3.88D-09. + 3 vectors produced by pass 18 Test12= 5.40D-14 1.00D-09 XBig12= 2.76D-15 3.53D-09. + 3 vectors produced by pass 19 Test12= 5.40D-14 1.00D-09 XBig12= 3.82D-15 6.22D-09. + 3 vectors produced by pass 20 Test12= 5.40D-14 1.00D-09 XBig12= 3.95D-15 5.38D-09. + 2 vectors produced by pass 21 Test12= 5.40D-14 1.00D-09 XBig12= 1.61D-15 3.30D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 + Solved reduced A of dimension 822 with 114 vectors. + Isotropic polarizability for W= 0.000000 283.42 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.69457 -19.58650 -19.56947 -14.85285 -14.80922 + Alpha occ. eigenvalues -- -10.63413 -10.59241 -10.58976 -10.57873 -10.57792 + Alpha occ. eigenvalues -- -10.56590 -10.55684 -10.55577 -10.55392 -10.55351 + Alpha occ. eigenvalues -- -10.55176 -10.54116 -10.54078 -10.53238 -1.27175 + Alpha occ. eigenvalues -- -1.16926 -1.09648 -1.07483 -0.99358 -0.93398 + Alpha occ. eigenvalues -- -0.91841 -0.87515 -0.86026 -0.85110 -0.81009 + Alpha occ. eigenvalues -- -0.78200 -0.71971 -0.71351 -0.69446 -0.69032 + Alpha occ. eigenvalues -- -0.65295 -0.64526 -0.61747 -0.61586 -0.60527 + Alpha occ. eigenvalues -- -0.57025 -0.56766 -0.55387 -0.54187 -0.52249 + Alpha occ. eigenvalues -- -0.51896 -0.51473 -0.50222 -0.50066 -0.49297 + Alpha occ. eigenvalues -- -0.48485 -0.48305 -0.47522 -0.46633 -0.45309 + Alpha occ. eigenvalues -- -0.44957 -0.43504 -0.43377 -0.41997 -0.41640 + Alpha occ. eigenvalues -- -0.41291 -0.40165 -0.39022 -0.37366 -0.33656 + Alpha occ. eigenvalues -- -0.33303 -0.32603 -0.32269 -0.31456 -0.25384 + Alpha virt. eigenvalues -- -0.07198 0.00681 0.03414 0.05516 0.06743 + Alpha virt. eigenvalues -- 0.07992 0.08118 0.09029 0.09490 0.10594 + Alpha virt. eigenvalues -- 0.11302 0.11462 0.11969 0.13535 0.13609 + Alpha virt. eigenvalues -- 0.13922 0.14624 0.15359 0.15599 0.15991 + Alpha virt. eigenvalues -- 0.16988 0.17783 0.18065 0.18241 0.19305 + Alpha virt. eigenvalues -- 0.19922 0.20236 0.20490 0.20683 0.21374 + Alpha virt. eigenvalues -- 0.22182 0.22844 0.23133 0.24136 0.24551 + Alpha virt. eigenvalues -- 0.24699 0.25177 0.25775 0.26024 0.26994 + Alpha virt. eigenvalues -- 0.27441 0.27756 0.28817 0.29675 0.30274 + Alpha virt. eigenvalues -- 0.30464 0.31372 0.31877 0.32242 0.32727 + Alpha virt. eigenvalues -- 0.32928 0.33265 0.34216 0.34903 0.35602 + Alpha virt. eigenvalues -- 0.36125 0.36348 0.37432 0.37943 0.38563 + Alpha virt. eigenvalues -- 0.38918 0.39613 0.39881 0.40547 0.40859 + Alpha virt. eigenvalues -- 0.42134 0.42332 0.42682 0.43130 0.43405 + Alpha virt. eigenvalues -- 0.44222 0.44729 0.45059 0.45301 0.45568 + Alpha virt. eigenvalues -- 0.45970 0.46282 0.46807 0.47359 0.47537 + Alpha virt. eigenvalues -- 0.47979 0.48514 0.48736 0.49167 0.49546 + Alpha virt. eigenvalues -- 0.50040 0.50247 0.50715 0.51199 0.51731 + Alpha virt. eigenvalues -- 0.52432 0.52889 0.53227 0.53585 0.54143 + Alpha virt. eigenvalues -- 0.54332 0.54751 0.55896 0.56252 0.57337 + Alpha virt. eigenvalues -- 0.58236 0.58621 0.59179 0.59880 0.60296 + Alpha virt. eigenvalues -- 0.60977 0.61696 0.62987 0.63857 0.64710 + Alpha virt. eigenvalues -- 0.65221 0.65670 0.66136 0.67244 0.68136 + Alpha virt. eigenvalues -- 0.69350 0.69734 0.70617 0.71000 0.71812 + Alpha virt. eigenvalues -- 0.71958 0.72712 0.73263 0.73470 0.73748 + Alpha virt. eigenvalues -- 0.74625 0.75052 0.75670 0.76826 0.77189 + Alpha virt. eigenvalues -- 0.78252 0.78834 0.79141 0.79803 0.81505 + Alpha virt. eigenvalues -- 0.82485 0.83039 0.83886 0.84458 0.85153 + Alpha virt. eigenvalues -- 0.86088 0.86665 0.87273 0.88530 0.89363 + Alpha virt. eigenvalues -- 0.90167 0.90880 0.90958 0.91562 0.92827 + Alpha virt. eigenvalues -- 0.93044 0.93669 0.94321 0.94790 0.95660 + Alpha virt. eigenvalues -- 0.96604 0.97477 0.98619 0.99508 1.00150 + Alpha virt. eigenvalues -- 1.00841 1.01413 1.01737 1.02807 1.02887 + Alpha virt. eigenvalues -- 1.03421 1.04020 1.05102 1.05450 1.05871 + Alpha virt. eigenvalues -- 1.06940 1.07475 1.07945 1.08453 1.10063 + Alpha virt. eigenvalues -- 1.10590 1.10839 1.11363 1.12293 1.12589 + Alpha virt. eigenvalues -- 1.12872 1.13864 1.14668 1.15364 1.15783 + Alpha virt. eigenvalues -- 1.16247 1.16981 1.17514 1.17870 1.18984 + Alpha virt. eigenvalues -- 1.19361 1.20643 1.21508 1.21805 1.22609 + Alpha virt. eigenvalues -- 1.23278 1.23761 1.23896 1.24931 1.25333 + Alpha virt. eigenvalues -- 1.26070 1.27364 1.28390 1.28646 1.28965 + Alpha virt. eigenvalues -- 1.29705 1.30220 1.31584 1.32283 1.32997 + Alpha virt. eigenvalues -- 1.33125 1.34245 1.35457 1.36049 1.36276 + Alpha virt. eigenvalues -- 1.36952 1.37707 1.38406 1.39020 1.39563 + Alpha virt. eigenvalues -- 1.40122 1.40861 1.41330 1.42111 1.42496 + Alpha virt. eigenvalues -- 1.43751 1.45072 1.45323 1.46456 1.47569 + Alpha virt. eigenvalues -- 1.47694 1.48444 1.48855 1.49399 1.50405 + Alpha virt. eigenvalues -- 1.50515 1.51549 1.51666 1.52153 1.53494 + Alpha virt. eigenvalues -- 1.53640 1.54724 1.55134 1.55622 1.55999 + Alpha virt. eigenvalues -- 1.57216 1.58162 1.59015 1.59248 1.59594 + Alpha virt. eigenvalues -- 1.60624 1.61340 1.61607 1.62766 1.63652 + Alpha virt. eigenvalues -- 1.64011 1.64679 1.65693 1.66120 1.66962 + Alpha virt. eigenvalues -- 1.67134 1.68558 1.69451 1.69716 1.70638 + Alpha virt. eigenvalues -- 1.71385 1.71742 1.72967 1.73844 1.74732 + Alpha virt. eigenvalues -- 1.75468 1.77752 1.78283 1.78705 1.79841 + Alpha virt. eigenvalues -- 1.81121 1.81418 1.82377 1.83560 1.85034 + Alpha virt. eigenvalues -- 1.85833 1.87608 1.88635 1.89960 1.90715 + Alpha virt. eigenvalues -- 1.92172 1.93947 1.94350 1.94721 1.95404 + Alpha virt. eigenvalues -- 1.96585 1.97424 1.99114 2.00236 2.01338 + Alpha virt. eigenvalues -- 2.01723 2.02928 2.03884 2.05540 2.06712 + Alpha virt. eigenvalues -- 2.09152 2.09621 2.11181 2.12529 2.12866 + Alpha virt. eigenvalues -- 2.14237 2.15361 2.16311 2.17710 2.18143 + Alpha virt. eigenvalues -- 2.18803 2.21053 2.21963 2.24100 2.26745 + Alpha virt. eigenvalues -- 2.26880 2.27915 2.28461 2.29846 2.31090 + Alpha virt. eigenvalues -- 2.32131 2.32654 2.33872 2.35457 2.37099 + Alpha virt. eigenvalues -- 2.38591 2.39222 2.40229 2.41134 2.41425 + Alpha virt. eigenvalues -- 2.43320 2.43945 2.45054 2.45938 2.46548 + Alpha virt. eigenvalues -- 2.49035 2.50830 2.53234 2.55583 2.56158 + Alpha virt. eigenvalues -- 2.57672 2.58649 2.59164 2.59297 2.60729 + Alpha virt. eigenvalues -- 2.61774 2.62664 2.64436 2.65856 2.66686 + Alpha virt. eigenvalues -- 2.67027 2.68343 2.68497 2.69064 2.70786 + Alpha virt. eigenvalues -- 2.71358 2.71696 2.72154 2.72678 2.73897 + Alpha virt. eigenvalues -- 2.74475 2.75671 2.76221 2.76703 2.77823 + Alpha virt. eigenvalues -- 2.78035 2.79350 2.79771 2.80865 2.81233 + Alpha virt. eigenvalues -- 2.82007 2.82704 2.83915 2.84721 2.84865 + Alpha virt. eigenvalues -- 2.85639 2.86151 2.86889 2.88113 2.88711 + Alpha virt. eigenvalues -- 2.88780 2.89943 2.91269 2.92254 2.92808 + Alpha virt. eigenvalues -- 2.94137 2.94610 2.95013 2.95850 2.96769 + Alpha virt. eigenvalues -- 2.97074 2.98152 2.99704 2.99735 3.00772 + Alpha virt. eigenvalues -- 3.01571 3.02506 3.03060 3.03830 3.04273 + Alpha virt. eigenvalues -- 3.04715 3.04915 3.05808 3.07161 3.07466 + Alpha virt. eigenvalues -- 3.08104 3.08396 3.08596 3.09337 3.09829 + Alpha virt. eigenvalues -- 3.10337 3.10862 3.10951 3.11963 3.12690 + Alpha virt. eigenvalues -- 3.13197 3.14245 3.15000 3.15220 3.15720 + Alpha virt. eigenvalues -- 3.15803 3.16688 3.17918 3.18165 3.18632 + Alpha virt. eigenvalues -- 3.18930 3.19587 3.20179 3.21328 3.22617 + Alpha virt. eigenvalues -- 3.22837 3.23056 3.23551 3.24722 3.24978 + Alpha virt. eigenvalues -- 3.25851 3.26632 3.26988 3.27576 3.28301 + Alpha virt. eigenvalues -- 3.28752 3.29230 3.29913 3.30540 3.31482 + Alpha virt. eigenvalues -- 3.31937 3.32393 3.32854 3.33541 3.34531 + Alpha virt. eigenvalues -- 3.35284 3.35771 3.36315 3.37438 3.37521 + Alpha virt. eigenvalues -- 3.38914 3.39716 3.39929 3.40999 3.41873 + Alpha virt. eigenvalues -- 3.41943 3.44021 3.44197 3.44975 3.45179 + Alpha virt. eigenvalues -- 3.46106 3.46729 3.47357 3.47795 3.48132 + Alpha virt. eigenvalues -- 3.49198 3.49856 3.49960 3.50946 3.51051 + Alpha virt. eigenvalues -- 3.52728 3.52897 3.54011 3.54427 3.55107 + Alpha virt. eigenvalues -- 3.55818 3.56008 3.57587 3.58652 3.58838 + Alpha virt. eigenvalues -- 3.59311 3.60720 3.61156 3.62668 3.63108 + Alpha virt. eigenvalues -- 3.63827 3.64682 3.65354 3.67250 3.67767 + Alpha virt. eigenvalues -- 3.68809 3.69121 3.69726 3.71337 3.71800 + Alpha virt. eigenvalues -- 3.72767 3.73046 3.73817 3.74443 3.74634 + Alpha virt. eigenvalues -- 3.75325 3.75482 3.76334 3.77136 3.77541 + Alpha virt. eigenvalues -- 3.78083 3.79130 3.80719 3.81256 3.81670 + Alpha virt. eigenvalues -- 3.82634 3.83213 3.83489 3.84432 3.84594 + Alpha virt. eigenvalues -- 3.85680 3.86199 3.86652 3.88036 3.88426 + Alpha virt. eigenvalues -- 3.88849 3.89694 3.91078 3.91254 3.91915 + Alpha virt. eigenvalues -- 3.92461 3.93842 3.94904 3.95386 3.96457 + Alpha virt. eigenvalues -- 3.96743 3.98260 3.98954 4.00023 4.00300 + Alpha virt. eigenvalues -- 4.01790 4.02577 4.02933 4.03891 4.05036 + Alpha virt. eigenvalues -- 4.05248 4.06061 4.06218 4.07090 4.08246 + Alpha virt. eigenvalues -- 4.08720 4.09373 4.10110 4.10435 4.10832 + Alpha virt. eigenvalues -- 4.11366 4.12254 4.12569 4.13405 4.13834 + Alpha virt. eigenvalues -- 4.14878 4.15602 4.16852 4.17403 4.17471 + Alpha virt. eigenvalues -- 4.18278 4.20010 4.20734 4.21118 4.21491 + Alpha virt. eigenvalues -- 4.21876 4.22065 4.23442 4.24272 4.24482 + Alpha virt. eigenvalues -- 4.25187 4.26537 4.27625 4.28112 4.28841 + Alpha virt. eigenvalues -- 4.29404 4.29983 4.30600 4.31966 4.32919 + Alpha virt. eigenvalues -- 4.33616 4.34727 4.35355 4.37139 4.37716 + Alpha virt. eigenvalues -- 4.39887 4.40534 4.41404 4.42023 4.43440 + Alpha virt. eigenvalues -- 4.44431 4.45570 4.46988 4.47373 4.49590 + Alpha virt. eigenvalues -- 4.50397 4.52789 4.53815 4.54094 4.58166 + Alpha virt. eigenvalues -- 4.58266 4.58881 4.60003 4.61310 4.62025 + Alpha virt. eigenvalues -- 4.62998 4.63326 4.63848 4.64826 4.65611 + Alpha virt. eigenvalues -- 4.66456 4.67092 4.68919 4.69422 4.70276 + Alpha virt. eigenvalues -- 4.70857 4.72034 4.72751 4.73454 4.74542 + Alpha virt. eigenvalues -- 4.75279 4.75678 4.77354 4.78662 4.79546 + Alpha virt. eigenvalues -- 4.80718 4.80924 4.82804 4.84324 4.84789 + Alpha virt. eigenvalues -- 4.86940 4.87850 4.88717 4.89799 4.90709 + Alpha virt. eigenvalues -- 4.91265 4.92852 4.93954 4.94909 4.96274 + Alpha virt. eigenvalues -- 4.96729 4.98396 4.99698 5.02145 5.02513 + Alpha virt. eigenvalues -- 5.04033 5.05727 5.06579 5.08221 5.09562 + Alpha virt. eigenvalues -- 5.11619 5.12412 5.14135 5.15067 5.15728 + Alpha virt. eigenvalues -- 5.17160 5.18013 5.19886 5.20488 5.21853 + Alpha virt. eigenvalues -- 5.22941 5.23926 5.24607 5.25295 5.26081 + Alpha virt. eigenvalues -- 5.28265 5.28987 5.29788 5.31180 5.31323 + Alpha virt. eigenvalues -- 5.31800 5.32477 5.32983 5.34918 5.35518 + Alpha virt. eigenvalues -- 5.36089 5.36730 5.39110 5.40040 5.41237 + Alpha virt. eigenvalues -- 5.42333 5.43193 5.44115 5.44936 5.45235 + Alpha virt. eigenvalues -- 5.46739 5.47441 5.48545 5.50098 5.50917 + Alpha virt. eigenvalues -- 5.52150 5.53742 5.54390 5.55781 5.57626 + Alpha virt. eigenvalues -- 5.58385 5.59570 5.60732 5.62102 5.62933 + Alpha virt. eigenvalues -- 5.65251 5.66139 5.67116 5.69478 5.70994 + Alpha virt. eigenvalues -- 5.71785 5.72969 5.74178 5.77477 5.78407 + Alpha virt. eigenvalues -- 5.83325 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H 0.001178 -0.000676 -0.000324 0.000013 -0.000022 -0.000005 + 6 H 0.000076 0.006326 -0.000021 -0.000014 -0.000001 0.000012 + 7 N -0.000846 -0.005094 0.002660 -0.000213 0.000298 0.000059 + 8 C -0.002185 -0.001231 -0.045408 -0.004921 -0.009038 0.007927 + 9 C 0.000591 0.000091 0.258685 -0.045228 -0.039894 -0.048814 + 10 H 0.000016 0.000014 -0.013030 -0.001648 0.004699 -0.005124 + 11 O 0.000422 -0.000026 -0.002358 0.001289 -0.000981 0.003178 + 12 N 0.007176 0.000106 0.005658 -0.000399 -0.000440 0.002257 + 13 C 0.000757 0.012014 0.000085 -0.000018 0.000044 0.000002 + 14 H -0.000059 -0.000767 -0.000165 0.000058 -0.000001 -0.000138 + 15 H -0.000001 -0.000046 0.000355 -0.000181 -0.000052 0.000156 + 16 C -0.000885 -0.067368 -0.000036 0.000002 -0.000011 0.000005 + 17 H 0.000010 -0.002569 -0.000002 0.000000 -0.000000 -0.000000 + 18 H -0.000020 0.004708 -0.000003 -0.000001 0.000000 0.000000 + 19 C -0.002658 0.443165 0.000099 -0.000004 0.000007 -0.000001 + 20 H 0.000053 -0.007542 -0.000001 -0.000000 0.000000 0.000000 + 21 C -0.095473 -0.001359 -0.000776 0.000110 0.000204 -0.001394 + 22 C 0.012095 -0.000304 0.000637 0.000016 -0.000085 0.000585 + 23 C -0.005914 0.000033 0.000036 -0.000014 0.000000 0.000124 + 24 C 0.010436 -0.000076 -0.000008 -0.000000 -0.000000 0.000001 + 25 C -0.016519 0.001537 0.000017 -0.000000 -0.000000 0.000003 + 26 C 0.443955 -0.000473 -0.000289 0.000007 0.000002 -0.000054 + 27 H 0.000173 0.000000 -0.000616 -0.000011 -0.000010 0.000649 + 28 H 0.000025 0.000000 0.000001 -0.000000 0.000000 -0.000000 + 29 H -0.000087 -0.000002 -0.000000 0.000000 -0.000000 -0.000000 + 30 H -0.004010 0.000066 0.000000 -0.000000 0.000000 0.000000 + 31 H 0.472779 -0.000539 -0.000009 0.000000 0.000000 -0.000001 + 32 H -0.000539 0.514599 -0.000003 0.000000 0.000000 -0.000000 + 33 C -0.000009 -0.000003 4.888243 0.425514 0.428671 0.408501 + 34 H 0.000000 0.000000 0.425514 0.537838 -0.021601 -0.029721 + 35 H 0.000000 0.000000 0.428671 -0.021601 0.545679 -0.026617 + 36 H -0.000001 -0.000000 0.408501 -0.029721 -0.026617 0.563105 + 37 H 0.000017 0.000024 -0.004178 -0.000108 0.001251 0.000436 + 37 + 1 C 0.002641 + 2 C -0.004530 + 3 O 0.000364 + 4 O -0.002241 + 5 H -0.000947 + 6 H 0.000787 + 7 N -0.023508 + 8 C 0.425267 + 9 C -0.026565 + 10 H 0.001876 + 11 O -0.003251 + 12 N 0.001264 + 13 C 0.006048 + 14 H -0.000419 + 15 H 0.000133 + 16 C -0.000526 + 17 H 0.000024 + 18 H 0.000019 + 19 C 0.000640 + 20 H -0.000042 + 21 C 0.000156 + 22 C -0.000051 + 23 C 0.000002 + 24 C -0.000000 + 25 C 0.000002 + 26 C 0.000006 + 27 H -0.000010 + 28 H 0.000000 + 29 H 0.000000 + 30 H -0.000000 + 31 H 0.000017 + 32 H 0.000024 + 33 C -0.004178 + 34 H -0.000108 + 35 H 0.001251 + 36 H 0.000436 + 37 H 0.461456 + Mulliken charges: + 1 + 1 C -0.158982 + 2 C 0.324793 + 3 O -0.456149 + 4 O -0.466054 + 5 H 0.255095 + 6 H 0.169846 + 7 N -0.040505 + 8 C 0.002683 + 9 C -0.116611 + 10 H 0.173190 + 11 O -0.296926 + 12 N 0.085491 + 13 C -0.213526 + 14 H 0.161532 + 15 H 0.160435 + 16 C -0.211463 + 17 H 0.131600 + 18 H 0.139406 + 19 C -0.267463 + 20 H 0.149636 + 21 C 0.063555 + 22 C -0.154749 + 23 C -0.128716 + 24 C -0.158651 + 25 C -0.140005 + 26 C -0.187900 + 27 H 0.180854 + 28 H 0.165341 + 29 H 0.164645 + 30 H 0.167957 + 31 H 0.162974 + 32 H 0.144712 + 33 C -0.352012 + 34 H 0.139225 + 35 H 0.117917 + 36 H 0.124865 + 37 H 0.163962 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.010863 + 2 C 0.324793 + 3 O -0.456149 + 4 O -0.466054 + 7 N -0.040505 + 8 C 0.166645 + 9 C 0.056579 + 11 O -0.296926 + 12 N 0.340585 + 13 C 0.108440 + 16 C 0.059543 + 19 C 0.026885 + 21 C 0.063555 + 22 C 0.026105 + 23 C 0.036626 + 24 C 0.005994 + 25 C 0.027952 + 26 C -0.024926 + 33 C 0.029995 + APT charges: + 1 + 1 C 0.243783 + 2 C 1.415162 + 3 O -1.123573 + 4 O -1.214978 + 5 H 0.747043 + 6 H -0.042515 + 7 N -0.389692 + 8 C 0.283855 + 9 C -0.547363 + 10 H 0.078404 + 11 O 0.418486 + 12 N -0.557335 + 13 C 0.193896 + 14 H 0.007748 + 15 H -0.015998 + 16 C 0.106781 + 17 H -0.005762 + 18 H -0.023109 + 19 C 0.055280 + 20 H 0.016419 + 21 C 0.244700 + 22 C -0.077022 + 23 C -0.089902 + 24 C -0.095034 + 25 C 0.000242 + 26 C -0.126218 + 27 H 0.103525 + 28 H 0.056123 + 29 H 0.063442 + 30 H 0.060254 + 31 H 0.096225 + 32 H -0.003556 + 33 C 0.065420 + 34 H -0.019118 + 35 H 0.001582 + 36 H -0.001914 + 37 H 0.074719 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.201268 + 2 C 1.415162 + 3 O -1.123573 + 4 O -1.214978 + 7 N -0.389692 + 8 C 0.358574 + 9 C -0.468959 + 11 O 0.418486 + 12 N 0.189708 + 13 C 0.185646 + 16 C 0.077910 + 19 C 0.068142 + 21 C 0.244700 + 22 C 0.026503 + 23 C -0.033779 + 24 C -0.031592 + 25 C 0.060496 + 26 C -0.029993 + 33 C 0.045970 + Electronic spatial extent (au): = 4624.8318 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -7.6956 Y= 2.6274 Z= 8.7026 Tot= 11.9105 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -124.8311 YY= -102.9042 ZZ= -121.3139 + XY= 15.1919 XZ= 14.5347 YZ= -3.8810 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.4814 YY= 13.4455 ZZ= -4.9641 + XY= 15.1919 XZ= 14.5347 YZ= -3.8810 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -121.8374 YYY= 16.8294 ZZZ= 26.8916 XYY= -19.8860 + XXY= 41.6207 XXZ= 67.3104 XZZ= -13.5617 YZZ= 7.0336 + YYZ= 14.4956 XYZ= -27.1330 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3352.9234 YYYY= -1866.6886 ZZZZ= -1033.0690 XXXY= 202.1998 + XXXZ= 74.6963 YYYX= 55.5142 YYYZ= 8.7565 ZZZX= 45.6442 + ZZZY= -28.5619 XXYY= -860.5464 XXZZ= -797.3111 YYZZ= -512.5662 + XXYZ= -87.4095 YYXZ= 26.9586 ZZXY= 15.0680 + N-N= 1.532538927758D+03 E-N=-5.114615632582D+03 KE= 8.751822599035D+02 + Exact polarizability: 341.307 39.640 292.215 23.171 22.492 216.740 + Approx polarizability: 305.959 29.440 283.785 19.378 20.711 231.463 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 50403 NPrTT= 138022 LenC2= 45955 LenP2D= 93891. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -429.5399 -12.2375 -0.0007 0.0003 0.0008 6.1509 + Low frequencies --- 15.0673 38.3546 43.6041 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 450.1029090 246.7451323 131.6438473 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -429.5394 37.9436 43.3989 + Red. masses -- 2.8673 4.2731 4.9671 + Frc consts -- 0.3117 0.0036 0.0055 + IR Inten -- 1293.1829 0.1914 6.0196 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 0.03 0.02 0.08 0.03 -0.00 -0.02 -0.04 0.02 + 2 6 -0.02 0.02 0.07 0.05 0.01 -0.00 0.08 0.09 0.02 + 3 8 -0.08 0.04 -0.05 0.08 0.09 -0.03 0.18 0.28 0.04 + 4 8 -0.09 0.04 0.01 -0.02 -0.10 0.01 0.05 -0.02 0.01 + 5 1 0.82 -0.36 -0.01 0.02 -0.10 0.02 0.01 -0.08 0.01 + 6 1 0.00 0.00 -0.01 0.08 0.12 -0.04 -0.05 -0.14 0.13 + 7 7 -0.05 -0.02 -0.03 0.01 -0.03 -0.00 0.00 -0.02 0.02 + 8 6 -0.01 0.07 0.05 -0.04 -0.02 0.03 0.01 -0.03 -0.02 + 9 6 0.11 0.05 0.18 -0.09 -0.07 0.01 0.01 -0.03 -0.04 + 10 1 0.04 0.03 0.05 -0.11 -0.13 -0.04 0.01 -0.01 -0.03 + 11 8 -0.06 -0.12 -0.14 0.04 -0.07 -0.03 0.03 -0.07 -0.03 + 12 7 0.10 -0.07 -0.05 0.01 -0.06 -0.01 0.01 -0.07 -0.01 + 13 6 0.01 0.00 0.01 0.03 -0.11 -0.03 -0.02 0.01 0.01 + 14 1 -0.03 0.03 0.08 0.06 -0.24 -0.06 -0.06 0.19 0.04 + 15 1 0.06 0.00 0.03 -0.09 -0.09 -0.05 0.12 -0.05 0.08 + 16 6 0.00 -0.00 0.00 0.16 -0.02 0.03 -0.17 -0.12 -0.12 + 17 1 0.01 -0.02 0.00 0.24 -0.08 0.07 -0.26 -0.08 -0.24 + 18 1 0.01 -0.01 -0.00 0.14 0.10 0.02 -0.19 -0.29 -0.06 + 19 6 0.00 -0.00 -0.00 0.21 0.00 0.05 -0.16 -0.05 -0.14 + 20 1 0.01 0.00 -0.01 0.28 0.08 0.08 -0.24 -0.14 -0.18 + 21 6 0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.00 -0.03 0.01 + 22 6 0.02 -0.00 -0.01 0.00 0.07 -0.05 0.02 0.02 -0.01 + 23 6 0.01 0.01 -0.01 -0.04 0.14 -0.06 0.02 0.06 0.04 + 24 6 0.01 0.01 -0.00 -0.11 0.15 -0.02 -0.01 0.06 0.11 + 25 6 0.00 -0.01 -0.00 -0.14 0.08 0.02 -0.03 0.01 0.12 + 26 6 0.00 -0.00 -0.00 -0.09 0.00 0.03 -0.03 -0.03 0.08 + 27 1 0.03 -0.00 -0.00 0.05 0.06 -0.09 0.04 0.02 -0.06 + 28 1 0.01 0.01 -0.00 -0.02 0.20 -0.09 0.03 0.10 0.02 + 29 1 0.01 0.01 -0.00 -0.15 0.20 -0.03 -0.01 0.09 0.14 + 30 1 -0.01 -0.00 0.00 -0.19 0.08 0.05 -0.06 0.01 0.18 + 31 1 -0.00 -0.01 -0.00 -0.11 -0.05 0.07 -0.05 -0.07 0.09 + 32 1 0.00 -0.00 0.00 0.25 -0.10 0.07 -0.17 0.09 -0.22 + 33 6 0.02 0.03 0.03 -0.15 -0.05 0.06 -0.00 -0.03 -0.08 + 34 1 -0.01 0.14 -0.05 -0.20 -0.08 0.08 0.01 -0.01 -0.10 + 35 1 0.01 0.02 0.02 -0.14 0.01 0.09 -0.01 -0.05 -0.10 + 36 1 0.01 -0.06 -0.02 -0.15 -0.07 0.04 -0.01 -0.05 -0.08 + 37 1 0.01 0.05 0.07 -0.03 0.04 0.07 0.01 -0.04 -0.03 + 4 5 6 + A A A + Frequencies -- 61.6563 73.3091 93.3332 + Red. masses -- 4.8427 3.8042 7.3142 + Frc consts -- 0.0108 0.0120 0.0375 + IR Inten -- 0.1921 0.8364 5.3307 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.05 0.00 -0.00 0.00 -0.01 -0.03 0.05 0.01 0.01 + 2 6 -0.01 -0.03 0.01 -0.01 -0.01 -0.03 0.07 0.05 0.02 + 3 8 -0.03 -0.08 0.05 -0.04 -0.07 -0.03 -0.08 -0.25 0.03 + 4 8 0.04 0.01 -0.03 0.01 0.06 -0.03 0.24 0.41 -0.01 + 5 1 0.05 0.03 -0.10 -0.02 0.04 0.00 0.16 -0.01 0.02 + 6 1 -0.07 0.05 0.01 0.00 -0.01 -0.03 0.05 -0.06 0.04 + 7 7 -0.10 -0.03 -0.03 0.00 -0.01 -0.01 0.08 0.02 0.04 + 8 6 -0.10 -0.02 0.02 0.00 -0.00 0.01 0.01 0.02 -0.02 + 9 6 -0.13 -0.04 -0.01 0.00 -0.01 0.03 -0.06 -0.04 -0.03 + 10 1 -0.18 -0.10 -0.10 -0.00 -0.03 0.02 -0.02 -0.09 0.01 + 11 8 0.04 0.04 -0.11 -0.01 0.02 0.01 0.00 -0.09 0.01 + 12 7 0.03 0.04 -0.14 -0.00 0.02 0.02 0.03 -0.10 0.02 + 13 6 -0.12 -0.08 -0.08 0.01 -0.01 -0.01 0.08 0.03 0.05 + 14 1 -0.08 -0.17 -0.14 0.00 0.02 0.01 0.05 0.13 0.08 + 15 1 -0.23 -0.07 -0.10 0.04 -0.03 0.01 0.17 -0.01 0.09 + 16 6 -0.06 -0.03 -0.02 -0.00 -0.03 -0.04 -0.00 -0.05 -0.04 + 17 1 -0.03 -0.06 -0.02 -0.01 -0.03 -0.06 -0.05 -0.03 -0.10 + 18 1 -0.09 0.04 -0.00 -0.01 -0.06 -0.02 0.00 -0.15 -0.02 + 19 6 0.00 -0.02 0.01 0.00 -0.01 -0.04 -0.01 -0.00 -0.06 + 20 1 0.04 0.03 0.05 0.01 -0.01 -0.04 -0.05 -0.05 -0.11 + 21 6 0.05 0.05 -0.09 0.00 0.01 0.01 0.01 -0.06 0.03 + 22 6 0.10 0.05 -0.02 -0.10 0.03 -0.19 0.05 -0.01 0.04 + 23 6 0.16 0.05 0.12 -0.11 0.03 -0.20 0.01 0.06 0.03 + 24 6 0.18 0.04 0.19 0.01 0.00 0.01 -0.09 0.07 0.00 + 25 6 0.12 0.04 0.10 0.12 -0.02 0.22 -0.13 0.02 -0.00 + 26 6 0.05 0.04 -0.05 0.11 -0.01 0.21 -0.08 -0.05 0.01 + 27 1 0.09 0.06 -0.06 -0.18 0.05 -0.35 0.12 -0.02 0.05 + 28 1 0.20 0.05 0.19 -0.19 0.05 -0.37 0.04 0.11 0.03 + 29 1 0.24 0.04 0.32 0.01 0.00 0.01 -0.12 0.12 -0.02 + 30 1 0.13 0.04 0.15 0.21 -0.04 0.39 -0.20 0.03 -0.03 + 31 1 0.02 0.04 -0.11 0.19 -0.03 0.36 -0.12 -0.10 -0.00 + 32 1 0.05 -0.07 0.00 0.01 -0.02 -0.04 -0.02 0.07 -0.10 + 33 6 -0.14 -0.02 0.08 0.00 0.00 0.08 -0.19 -0.04 -0.09 + 34 1 -0.23 -0.07 0.13 -0.00 -0.03 0.11 -0.16 0.00 -0.12 + 35 1 -0.10 0.04 0.16 0.01 0.03 0.10 -0.26 0.01 -0.18 + 36 1 -0.10 -0.00 0.04 0.01 0.03 0.09 -0.28 -0.13 -0.03 + 37 1 -0.06 0.02 0.10 0.00 0.01 0.02 -0.02 0.05 -0.05 + 7 8 9 + A A A + Frequencies -- 120.8577 149.0781 156.1194 + Red. masses -- 3.5860 1.3465 2.4380 + Frc consts -- 0.0309 0.0176 0.0350 + IR Inten -- 13.4699 26.2576 81.3408 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.03 0.00 0.02 -0.02 0.01 0.02 -0.02 + 2 6 0.02 0.07 0.03 0.02 -0.01 -0.02 0.06 -0.02 -0.00 + 3 8 0.01 0.06 0.02 0.02 -0.03 0.02 0.07 -0.04 0.06 + 4 8 0.06 0.18 0.03 0.03 -0.02 -0.02 0.08 -0.01 -0.02 + 5 1 -0.04 0.05 -0.01 -0.05 -0.00 -0.00 -0.12 0.01 -0.02 + 6 1 -0.03 0.09 0.03 -0.01 0.02 -0.01 -0.02 0.04 0.01 + 7 7 -0.08 -0.06 -0.00 -0.01 0.02 -0.04 -0.02 0.01 -0.08 + 8 6 -0.04 -0.06 0.02 0.01 0.02 -0.00 -0.00 0.01 -0.07 + 9 6 0.04 0.01 -0.03 0.01 0.02 -0.00 0.04 0.03 0.04 + 10 1 -0.01 0.12 -0.05 -0.02 -0.00 -0.06 0.05 0.00 0.04 + 11 8 -0.06 0.01 -0.04 0.00 -0.02 -0.01 -0.04 -0.03 -0.07 + 12 7 -0.06 0.01 -0.03 0.00 -0.02 0.03 -0.04 -0.03 -0.02 + 13 6 -0.09 -0.13 -0.05 -0.01 0.03 -0.04 -0.01 0.05 -0.05 + 14 1 -0.04 -0.27 -0.12 -0.01 0.03 -0.04 -0.02 0.05 -0.03 + 15 1 -0.24 -0.11 -0.09 -0.01 0.03 -0.05 0.01 0.07 -0.07 + 16 6 0.04 -0.04 0.03 -0.02 0.03 -0.03 -0.02 0.06 -0.02 + 17 1 0.10 -0.10 0.05 -0.03 0.03 -0.04 -0.03 0.07 -0.02 + 18 1 -0.00 0.08 0.03 -0.03 0.03 -0.02 -0.03 0.07 -0.01 + 19 6 0.12 -0.03 0.07 -0.01 0.02 -0.02 0.00 0.03 0.01 + 20 1 0.19 0.06 0.13 -0.01 0.02 -0.01 0.00 0.04 0.04 + 21 6 -0.06 0.01 -0.03 -0.00 -0.03 0.02 -0.04 -0.04 -0.02 + 22 6 -0.06 -0.00 -0.02 0.00 -0.02 0.02 -0.02 -0.03 -0.01 + 23 6 -0.04 -0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.02 + 24 6 -0.02 -0.02 0.05 -0.03 -0.00 0.00 -0.03 -0.01 0.04 + 25 6 -0.02 -0.01 0.03 -0.03 -0.01 0.00 -0.06 -0.02 0.01 + 26 6 -0.05 0.00 -0.01 -0.02 -0.02 0.02 -0.06 -0.04 -0.02 + 27 1 -0.07 0.00 -0.03 0.02 -0.02 0.03 -0.00 -0.03 -0.02 + 28 1 -0.03 -0.02 0.04 -0.00 0.00 0.01 0.01 0.01 0.04 + 29 1 0.01 -0.03 0.09 -0.04 0.01 -0.01 -0.03 0.01 0.07 + 30 1 -0.00 -0.01 0.05 -0.05 -0.01 -0.00 -0.08 -0.02 0.02 + 31 1 -0.04 0.01 -0.01 -0.02 -0.03 0.02 -0.08 -0.06 -0.03 + 32 1 0.18 -0.15 0.07 0.00 0.02 -0.03 0.02 0.01 0.00 + 33 6 0.24 -0.03 -0.10 0.02 0.04 0.07 0.08 0.06 0.19 + 34 1 0.17 0.03 -0.14 -0.53 0.05 0.09 0.50 -0.11 0.29 + 35 1 0.34 -0.17 0.03 0.30 0.15 0.56 -0.12 0.04 -0.13 + 36 1 0.37 0.02 -0.26 0.30 -0.07 -0.37 -0.11 0.28 0.58 + 37 1 0.00 -0.11 0.06 0.04 0.04 0.04 -0.02 0.01 -0.09 + 10 11 12 + A A A + Frequencies -- 174.3651 179.4112 220.8076 + Red. masses -- 2.9084 4.0303 3.7605 + Frc consts -- 0.0521 0.0764 0.1080 + IR Inten -- 3.4634 5.8528 110.6455 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.12 -0.07 -0.05 -0.06 0.06 -0.06 -0.02 0.09 -0.03 + 2 6 -0.02 0.01 -0.04 -0.02 0.01 -0.04 0.02 -0.01 0.00 + 3 8 0.02 0.07 0.01 -0.01 -0.02 0.03 0.03 -0.10 0.16 + 4 8 0.05 0.06 -0.09 0.02 -0.03 -0.09 0.04 -0.12 -0.04 + 5 1 -0.01 0.01 -0.06 0.08 -0.03 0.03 -0.19 0.08 -0.05 + 6 1 -0.13 -0.10 -0.01 -0.09 0.15 -0.06 -0.04 0.10 0.02 + 7 7 -0.09 -0.04 -0.03 -0.13 0.01 -0.07 -0.08 0.02 0.03 + 8 6 -0.05 -0.05 -0.03 -0.05 0.03 0.06 -0.14 0.03 0.03 + 9 6 -0.03 -0.03 -0.02 -0.04 0.06 -0.02 -0.04 0.11 0.12 + 10 1 -0.04 -0.03 -0.04 -0.08 0.10 -0.05 -0.04 0.19 0.16 + 11 8 0.02 -0.01 -0.02 0.05 -0.02 0.07 -0.05 0.02 -0.05 + 12 7 0.02 -0.02 -0.01 0.10 -0.04 0.14 -0.04 0.04 -0.03 + 13 6 0.01 0.00 0.09 -0.14 -0.06 -0.11 0.08 -0.06 0.15 + 14 1 -0.00 -0.12 0.18 -0.10 -0.17 -0.15 0.01 0.02 0.28 + 15 1 0.03 0.07 0.02 -0.25 -0.06 -0.13 0.23 -0.12 0.23 + 16 6 0.16 0.09 0.14 -0.05 -0.00 -0.07 0.12 -0.13 -0.05 + 17 1 0.27 0.13 0.43 -0.01 -0.06 -0.09 0.15 -0.17 -0.08 + 18 1 0.36 0.23 -0.09 -0.10 0.07 -0.04 0.18 -0.23 -0.08 + 19 6 -0.15 -0.03 0.01 0.04 0.03 -0.03 0.03 0.02 -0.15 + 20 1 -0.20 -0.12 -0.15 0.11 0.12 0.02 0.04 -0.00 -0.31 + 21 6 0.04 -0.02 0.02 0.10 -0.04 0.15 -0.02 0.01 -0.01 + 22 6 0.05 -0.00 0.01 0.10 -0.02 0.13 -0.01 0.01 -0.00 + 23 6 0.02 0.02 -0.02 0.03 0.01 -0.00 -0.00 0.01 0.00 + 24 6 -0.00 0.02 -0.03 -0.04 0.03 -0.10 0.00 0.01 -0.00 + 25 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 + 26 6 0.03 -0.02 0.03 0.08 -0.03 0.14 -0.00 0.01 -0.01 + 27 1 0.06 -0.00 0.00 0.14 -0.03 0.17 -0.01 0.01 -0.01 + 28 1 0.02 0.03 -0.04 0.01 0.03 -0.05 -0.00 0.01 0.01 + 29 1 -0.03 0.04 -0.07 -0.12 0.06 -0.24 0.00 0.01 -0.00 + 30 1 -0.01 0.00 -0.00 -0.04 0.01 -0.04 -0.00 0.01 -0.01 + 31 1 0.03 -0.03 0.04 0.10 -0.05 0.20 -0.00 0.01 -0.02 + 32 1 -0.35 0.08 0.14 0.12 -0.07 -0.04 -0.02 0.13 -0.17 + 33 6 0.02 -0.03 0.04 0.03 0.04 -0.07 0.05 0.05 -0.07 + 34 1 -0.02 -0.07 0.08 0.32 0.04 -0.09 0.05 0.19 -0.16 + 35 1 0.05 -0.02 0.10 -0.10 -0.08 -0.30 0.08 -0.09 -0.05 + 36 1 0.06 0.02 0.02 -0.08 0.12 0.13 0.10 0.01 -0.16 + 37 1 -0.05 -0.07 -0.04 -0.01 0.03 0.13 -0.19 0.02 -0.06 + 13 14 15 + A A A + Frequencies -- 235.2723 260.8008 274.1597 + Red. masses -- 3.8641 3.3162 2.7042 + Frc consts -- 0.1260 0.1329 0.1198 + IR Inten -- 2.8330 129.3321 34.3027 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 0.01 -0.04 -0.02 -0.08 -0.02 -0.04 0.02 -0.03 + 2 6 0.01 -0.01 -0.04 0.06 -0.05 -0.01 -0.05 0.01 -0.06 + 3 8 0.02 -0.01 0.01 0.10 0.00 0.02 -0.03 0.04 -0.03 + 4 8 0.03 -0.03 -0.06 0.08 -0.00 -0.00 -0.01 0.01 -0.09 + 5 1 0.02 -0.01 0.01 -0.11 0.10 -0.03 -0.02 0.05 -0.08 + 6 1 -0.01 -0.03 -0.03 -0.05 -0.02 0.01 -0.02 0.11 -0.10 + 7 7 0.01 0.03 0.01 -0.05 -0.07 -0.13 -0.05 -0.01 -0.00 + 8 6 0.04 0.04 0.10 0.00 -0.05 -0.10 -0.07 -0.03 -0.05 + 9 6 0.05 0.06 0.16 0.13 0.00 0.20 -0.04 -0.01 0.03 + 10 1 0.09 0.09 0.22 0.22 -0.01 0.33 0.02 0.04 0.14 + 11 8 0.06 -0.04 0.20 -0.09 0.04 0.01 -0.03 -0.00 0.12 + 12 7 0.05 -0.03 0.08 -0.05 0.07 -0.01 0.02 -0.01 -0.01 + 13 6 -0.06 -0.02 -0.09 -0.01 0.01 -0.06 0.04 0.08 0.12 + 14 1 0.01 -0.16 -0.20 -0.04 0.03 0.01 -0.05 0.28 0.24 + 15 1 -0.25 -0.01 -0.12 0.06 0.05 -0.08 0.27 0.08 0.15 + 16 6 0.04 0.08 0.00 -0.04 0.03 0.01 -0.09 -0.02 0.03 + 17 1 0.13 0.07 0.16 -0.05 0.05 0.03 -0.19 -0.02 -0.17 + 18 1 0.12 0.22 -0.10 -0.07 0.06 0.03 -0.21 -0.15 0.18 + 19 6 -0.06 0.03 -0.04 0.02 -0.06 0.07 0.09 0.01 0.10 + 20 1 -0.10 -0.03 -0.10 0.05 0.01 0.18 0.19 0.16 0.25 + 21 6 -0.04 -0.04 -0.11 -0.02 0.04 0.04 0.05 -0.08 -0.05 + 22 6 -0.05 -0.01 -0.16 -0.01 0.03 0.06 0.08 -0.03 -0.07 + 23 6 0.00 0.01 -0.02 -0.02 0.01 0.01 0.07 0.04 -0.03 + 24 6 0.04 -0.01 0.14 -0.00 0.01 -0.04 0.02 0.05 0.02 + 25 6 -0.04 -0.02 0.02 0.03 0.03 0.00 -0.03 -0.01 -0.00 + 26 6 -0.09 -0.04 -0.13 0.04 0.05 0.04 -0.00 -0.08 -0.04 + 27 1 -0.04 -0.01 -0.21 -0.01 0.03 0.09 0.13 -0.03 -0.11 + 28 1 0.03 0.03 -0.01 -0.04 -0.01 0.01 0.10 0.09 -0.03 + 29 1 0.12 -0.00 0.32 -0.02 -0.00 -0.10 0.02 0.09 0.06 + 30 1 -0.05 -0.02 0.07 0.05 0.03 -0.00 -0.08 -0.01 0.03 + 31 1 -0.14 -0.06 -0.17 0.07 0.07 0.06 -0.04 -0.12 -0.05 + 32 1 -0.14 0.10 0.00 0.07 -0.17 0.09 0.22 -0.20 0.09 + 33 6 -0.02 0.01 -0.07 -0.12 -0.03 -0.07 0.05 -0.03 0.02 + 34 1 0.01 0.18 -0.20 -0.27 0.19 -0.21 0.03 -0.03 0.01 + 35 1 -0.07 -0.05 -0.17 -0.16 0.05 -0.11 0.10 -0.10 0.08 + 36 1 -0.08 -0.15 -0.09 -0.20 -0.35 -0.15 0.11 0.01 -0.04 + 37 1 0.03 0.06 0.09 -0.09 -0.10 -0.27 -0.13 -0.04 -0.16 + 16 17 18 + A A A + Frequencies -- 298.5558 338.9370 359.8735 + Red. masses -- 4.8448 5.0695 3.9327 + Frc consts -- 0.2544 0.3431 0.3001 + IR Inten -- 16.8331 178.9782 12.7916 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.06 0.01 -0.04 0.03 0.04 0.04 -0.10 -0.01 -0.01 + 2 6 -0.02 0.00 -0.05 0.05 0.01 0.14 -0.10 0.03 0.04 + 3 8 0.01 0.01 0.02 -0.02 -0.03 0.01 -0.06 0.05 0.19 + 4 8 0.05 0.03 -0.11 -0.06 0.01 0.22 -0.03 0.01 -0.06 + 5 1 -0.05 -0.16 0.04 0.37 -0.11 0.21 0.05 0.04 -0.04 + 6 1 -0.06 0.09 -0.08 -0.07 0.12 0.18 -0.08 0.01 -0.06 + 7 7 -0.09 -0.02 -0.05 -0.13 -0.05 -0.23 -0.04 -0.01 -0.02 + 8 6 -0.01 -0.01 0.00 -0.09 -0.05 -0.20 0.18 -0.02 -0.04 + 9 6 0.01 -0.00 -0.01 -0.06 -0.06 -0.09 0.20 0.03 -0.17 + 10 1 -0.03 -0.03 -0.09 -0.01 -0.05 -0.01 0.22 -0.07 -0.18 + 11 8 0.31 -0.09 -0.07 -0.02 -0.00 0.15 -0.06 0.04 0.03 + 12 7 0.04 -0.06 0.09 0.09 -0.02 0.14 0.02 0.02 0.03 + 13 6 0.02 0.05 0.09 0.03 0.03 -0.03 0.01 -0.07 0.03 + 14 1 -0.07 0.18 0.25 -0.06 0.08 0.16 -0.00 -0.08 0.06 + 15 1 0.25 0.05 0.12 0.24 0.06 -0.04 0.02 -0.09 0.05 + 16 6 -0.04 -0.02 0.01 0.07 0.02 -0.08 0.05 -0.09 -0.02 + 17 1 -0.09 -0.03 -0.10 0.10 0.02 -0.02 0.06 -0.10 -0.01 + 18 1 -0.10 -0.11 0.10 0.12 0.02 -0.13 0.06 -0.09 -0.02 + 19 6 0.07 -0.00 0.05 0.01 0.02 -0.09 0.06 -0.07 -0.02 + 20 1 0.16 0.12 0.15 -0.02 -0.03 -0.16 0.17 0.05 -0.01 + 21 6 -0.09 0.13 0.04 0.02 0.03 0.03 0.02 -0.03 0.00 + 22 6 -0.17 0.06 0.01 -0.03 0.03 -0.06 0.01 -0.02 -0.05 + 23 6 -0.11 -0.08 0.03 -0.00 0.01 -0.03 0.01 0.01 -0.02 + 24 6 0.02 -0.10 0.06 0.06 0.00 0.06 0.01 0.00 0.04 + 25 6 0.03 0.01 -0.04 0.02 0.03 -0.04 -0.03 -0.00 -0.01 + 26 6 -0.05 0.14 -0.04 -0.01 0.04 -0.06 -0.02 -0.03 -0.03 + 27 1 -0.28 0.07 0.04 -0.06 0.04 -0.09 0.01 -0.02 -0.08 + 28 1 -0.16 -0.16 0.05 -0.02 0.00 -0.05 0.02 0.03 -0.04 + 29 1 0.09 -0.18 0.13 0.11 -0.02 0.14 0.03 0.01 0.09 + 30 1 0.13 0.01 -0.09 0.01 0.03 -0.07 -0.06 -0.00 -0.02 + 31 1 -0.02 0.23 -0.08 -0.02 0.07 -0.11 -0.05 -0.05 -0.06 + 32 1 0.16 -0.17 0.06 -0.02 0.13 -0.13 0.11 -0.19 0.01 + 33 6 -0.03 0.00 -0.01 0.02 -0.05 0.01 -0.09 0.13 0.01 + 34 1 -0.02 -0.01 -0.00 0.02 -0.14 0.07 -0.22 -0.02 0.13 + 35 1 -0.05 0.03 -0.03 0.07 -0.07 0.08 -0.16 0.48 -0.02 + 36 1 -0.06 -0.02 0.03 0.08 0.05 -0.00 -0.23 0.01 0.14 + 37 1 0.01 -0.03 0.03 -0.14 -0.06 -0.29 0.27 -0.17 0.03 + 19 20 21 + A A A + Frequencies -- 385.5224 400.0731 420.7111 + Red. masses -- 4.9474 3.3791 2.9281 + Frc consts -- 0.4332 0.3187 0.3054 + IR Inten -- 9.8992 44.0604 3.5223 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.11 0.00 0.00 -0.04 0.04 -0.00 0.00 -0.00 + 2 6 -0.12 0.11 0.05 -0.00 -0.01 0.00 -0.02 0.01 0.00 + 3 8 -0.12 0.05 0.21 -0.02 0.00 -0.11 -0.02 0.01 0.02 + 4 8 -0.08 0.02 -0.03 -0.03 0.03 0.09 -0.01 0.01 0.00 + 5 1 -0.09 -0.05 -0.14 -0.19 0.00 0.04 -0.06 0.00 0.01 + 6 1 0.04 0.08 -0.06 -0.00 -0.06 0.06 0.01 -0.01 -0.01 + 7 7 0.06 0.02 0.04 0.00 0.02 0.07 0.02 0.01 0.02 + 8 6 0.02 -0.06 -0.15 -0.12 -0.01 -0.17 -0.01 -0.01 -0.03 + 9 6 0.05 -0.11 0.11 0.04 0.16 0.01 0.01 -0.01 0.02 + 10 1 0.19 -0.12 0.29 0.15 0.25 0.23 0.03 -0.00 0.06 + 11 8 0.16 -0.05 0.05 0.16 -0.03 0.01 0.02 -0.01 -0.01 + 12 7 -0.05 -0.02 -0.16 -0.02 -0.03 -0.01 -0.01 -0.01 0.01 + 13 6 -0.01 0.03 -0.08 -0.04 -0.09 0.01 -0.00 -0.00 -0.01 + 14 1 0.04 -0.01 -0.19 0.03 -0.18 -0.10 0.01 -0.02 -0.05 + 15 1 -0.13 0.00 -0.07 -0.20 -0.12 0.02 -0.04 -0.01 -0.01 + 16 6 0.03 0.06 -0.07 0.00 -0.07 0.04 0.00 0.01 -0.01 + 17 1 0.07 0.04 -0.04 0.01 -0.08 0.05 0.01 0.00 0.01 + 18 1 0.04 0.12 -0.10 0.00 -0.05 0.03 0.01 0.02 -0.02 + 19 6 0.03 0.09 -0.08 -0.02 -0.05 0.02 -0.00 0.00 -0.01 + 20 1 0.02 0.08 -0.11 -0.02 -0.06 -0.01 -0.00 0.00 -0.01 + 21 6 -0.03 0.01 -0.06 0.00 -0.03 -0.03 -0.01 -0.00 -0.00 + 22 6 0.04 -0.02 0.08 0.04 -0.02 0.00 -0.09 0.03 -0.19 + 23 6 -0.00 -0.02 0.00 0.02 0.00 -0.01 0.10 -0.02 0.17 + 24 6 -0.05 -0.01 -0.08 -0.01 0.01 -0.02 0.01 0.00 -0.01 + 25 6 0.03 -0.02 0.08 0.00 -0.02 0.03 -0.08 0.02 -0.18 + 26 6 0.00 -0.01 0.03 0.00 -0.04 -0.00 0.10 -0.03 0.19 + 27 1 0.08 -0.03 0.19 0.09 -0.03 0.03 -0.19 0.06 -0.40 + 28 1 -0.00 -0.02 0.00 0.04 0.02 -0.01 0.21 -0.05 0.40 + 29 1 -0.10 0.01 -0.17 -0.03 0.03 -0.03 0.01 0.01 -0.00 + 30 1 0.09 -0.04 0.17 -0.00 -0.03 0.07 -0.19 0.04 -0.37 + 31 1 0.02 -0.01 0.06 -0.00 -0.06 0.01 0.22 -0.05 0.42 + 32 1 0.02 0.13 -0.10 -0.03 -0.02 0.02 -0.00 0.01 -0.01 + 33 6 0.03 -0.16 0.04 -0.02 0.21 0.02 0.00 -0.01 0.00 + 34 1 0.00 -0.10 -0.00 -0.11 0.16 0.06 -0.01 0.00 -0.01 + 35 1 0.05 -0.20 0.05 -0.02 0.32 0.05 0.00 -0.02 0.01 + 36 1 0.05 -0.21 -0.02 -0.05 0.17 0.03 0.00 -0.03 -0.01 + 37 1 -0.10 -0.09 -0.35 -0.27 -0.13 -0.46 -0.04 -0.02 -0.08 + 22 23 24 + A A A + Frequencies -- 450.2682 475.1838 501.7588 + Red. masses -- 4.6967 3.6122 3.5312 + Frc consts -- 0.5610 0.4806 0.5238 + IR Inten -- 21.8126 440.3220 4.7604 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.04 0.01 -0.01 -0.10 -0.02 0.05 0.10 0.04 + 2 6 0.05 0.00 0.03 -0.00 -0.05 0.04 0.03 0.03 -0.02 + 3 8 0.01 -0.03 -0.10 0.01 0.02 0.08 -0.00 -0.02 -0.05 + 4 8 -0.01 0.00 0.12 0.03 -0.02 -0.08 0.02 -0.04 -0.05 + 5 1 -0.03 0.13 -0.07 0.63 -0.09 -0.05 0.13 0.07 -0.04 + 6 1 -0.08 0.15 0.12 0.03 -0.19 -0.06 0.04 0.14 0.02 + 7 7 -0.16 -0.04 -0.13 0.10 0.02 -0.00 -0.01 -0.00 0.08 + 8 6 0.07 -0.01 0.13 -0.08 0.06 -0.05 0.00 -0.06 -0.09 + 9 6 0.07 0.00 0.00 -0.12 0.04 -0.02 0.07 -0.05 0.02 + 10 1 -0.02 -0.03 -0.14 -0.10 0.08 0.02 0.14 -0.08 0.11 + 11 8 0.16 0.12 0.02 -0.01 0.09 0.08 0.01 0.10 -0.08 + 12 7 0.02 0.13 -0.15 0.15 0.06 -0.09 0.09 0.08 -0.01 + 13 6 -0.02 0.03 0.06 0.08 -0.00 -0.07 -0.08 -0.05 0.05 + 14 1 -0.12 0.12 0.27 0.11 -0.00 -0.13 -0.01 -0.14 -0.05 + 15 1 0.23 0.06 0.06 0.02 -0.01 -0.06 -0.21 -0.04 0.02 + 16 6 0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.03 -0.01 0.06 + 17 1 0.04 -0.01 -0.01 -0.04 0.06 0.03 -0.03 -0.09 -0.07 + 18 1 0.03 -0.00 -0.03 0.02 -0.02 -0.02 -0.10 -0.04 0.13 + 19 6 0.01 0.04 -0.03 -0.00 -0.12 0.03 -0.01 0.13 0.01 + 20 1 -0.00 0.02 -0.05 0.05 -0.04 0.11 -0.11 -0.01 -0.13 + 21 6 0.02 -0.03 -0.14 0.07 0.07 -0.05 0.15 -0.01 0.15 + 22 6 0.03 -0.12 -0.02 -0.04 -0.06 0.00 0.00 -0.06 -0.01 + 23 6 0.02 -0.07 0.06 -0.05 -0.09 0.03 -0.06 -0.04 -0.07 + 24 6 -0.16 -0.04 -0.02 -0.13 -0.07 0.04 -0.03 -0.06 0.15 + 25 6 -0.09 -0.03 0.08 -0.07 0.03 0.04 -0.09 0.02 -0.05 + 26 6 -0.04 -0.07 0.07 -0.05 0.07 0.05 -0.03 0.01 0.02 + 27 1 0.03 -0.13 0.05 -0.15 -0.05 0.06 -0.13 -0.04 -0.16 + 28 1 0.13 0.01 0.15 -0.00 -0.03 0.05 -0.12 0.04 -0.27 + 29 1 -0.21 0.00 -0.08 -0.13 -0.09 0.02 0.00 -0.06 0.21 + 30 1 -0.05 -0.04 0.14 0.03 0.02 0.00 -0.15 0.05 -0.26 + 31 1 -0.06 -0.21 0.19 -0.09 -0.01 0.09 -0.16 -0.04 -0.14 + 32 1 0.01 0.08 -0.05 0.04 -0.23 0.06 -0.10 0.32 -0.02 + 33 6 -0.02 0.01 -0.02 0.01 0.04 -0.01 -0.01 -0.07 0.01 + 34 1 -0.03 0.04 -0.04 0.07 0.02 0.00 -0.06 -0.06 0.00 + 35 1 -0.07 0.07 -0.09 0.06 -0.06 0.04 -0.02 -0.02 0.01 + 36 1 -0.09 -0.10 0.02 0.09 0.16 -0.04 -0.03 -0.14 0.00 + 37 1 0.22 -0.02 0.37 -0.17 0.13 -0.16 -0.07 -0.17 -0.24 + 25 26 27 + A A A + Frequencies -- 510.6804 584.7369 591.1669 + Red. masses -- 3.7220 3.4567 2.5831 + Frc consts -- 0.5719 0.6964 0.5319 + IR Inten -- 180.0879 34.1718 18.1133 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 0.09 0.04 0.02 0.02 -0.02 -0.05 -0.01 0.00 + 2 6 0.09 0.00 -0.01 -0.04 0.00 -0.02 0.04 0.01 -0.01 + 3 8 0.04 -0.04 -0.07 -0.02 0.02 0.04 0.02 -0.02 -0.04 + 4 8 0.07 -0.06 -0.10 -0.03 0.02 -0.02 0.01 -0.02 0.01 + 5 1 0.40 -0.17 -0.07 -0.07 0.09 0.20 0.06 0.02 0.13 + 6 1 0.02 0.14 0.04 0.04 0.05 -0.07 -0.06 -0.06 0.05 + 7 7 -0.05 -0.01 0.05 0.03 0.00 -0.06 -0.01 0.03 0.16 + 8 6 0.02 -0.04 -0.05 0.00 0.02 -0.05 -0.00 -0.03 -0.03 + 9 6 0.06 -0.02 -0.11 -0.01 -0.02 0.03 0.02 -0.03 -0.01 + 10 1 0.11 -0.02 -0.03 -0.02 -0.07 -0.00 0.09 -0.04 0.09 + 11 8 -0.11 -0.07 0.15 0.00 0.08 -0.13 -0.03 0.04 -0.08 + 12 7 0.04 -0.07 -0.07 0.08 0.05 0.26 0.07 0.01 0.12 + 13 6 -0.07 -0.05 0.08 0.08 -0.06 -0.03 -0.12 0.06 0.07 + 14 1 -0.05 -0.10 0.04 0.13 -0.18 -0.10 -0.14 0.20 0.05 + 15 1 -0.13 -0.03 0.06 -0.07 0.01 -0.11 -0.04 -0.05 0.18 + 16 6 -0.02 -0.03 0.08 -0.01 -0.06 0.10 0.01 0.07 -0.12 + 17 1 -0.01 -0.12 -0.06 -0.16 -0.05 -0.16 0.22 0.03 0.21 + 18 1 -0.08 -0.07 0.14 -0.15 -0.23 0.28 0.19 0.28 -0.35 + 19 6 -0.01 0.12 0.01 -0.02 0.05 0.05 0.03 -0.05 -0.07 + 20 1 -0.10 -0.01 -0.13 -0.11 -0.09 -0.15 0.16 0.16 0.19 + 21 6 -0.08 0.08 -0.13 -0.04 -0.01 -0.14 -0.00 0.01 -0.07 + 22 6 -0.05 0.05 0.01 -0.00 -0.04 -0.05 -0.00 -0.02 -0.02 + 23 6 0.01 -0.01 0.08 0.03 -0.01 0.06 0.01 -0.02 0.02 + 24 6 -0.04 -0.00 -0.10 -0.07 0.02 -0.07 -0.04 -0.00 -0.03 + 25 6 0.06 0.03 0.04 0.02 -0.00 0.08 0.01 0.01 0.04 + 26 6 0.00 0.09 0.02 -0.01 -0.03 -0.06 -0.01 0.01 -0.03 + 27 1 -0.05 0.04 0.17 0.13 -0.07 0.16 0.04 -0.03 0.10 + 28 1 0.06 -0.07 0.25 0.17 0.00 0.28 0.08 -0.00 0.13 + 29 1 -0.05 -0.03 -0.16 -0.05 0.02 -0.05 -0.03 -0.01 -0.01 + 30 1 0.18 0.00 0.17 0.11 -0.03 0.31 0.07 -0.00 0.14 + 31 1 0.10 0.11 0.16 0.04 -0.10 0.10 0.01 -0.03 0.06 + 32 1 -0.10 0.30 -0.01 -0.17 0.24 0.08 0.23 -0.33 -0.10 + 33 6 -0.00 0.02 0.01 -0.01 -0.05 0.00 -0.01 -0.05 0.01 + 34 1 -0.05 -0.11 0.10 0.01 0.01 -0.04 -0.03 -0.06 0.02 + 35 1 -0.01 0.17 0.03 0.01 -0.11 0.00 0.00 -0.02 0.03 + 36 1 -0.04 0.05 0.07 0.02 -0.06 -0.04 -0.00 -0.05 0.00 + 37 1 0.03 -0.15 -0.08 -0.04 0.05 -0.11 -0.07 -0.14 -0.18 + 28 29 30 + A A A + Frequencies -- 624.8076 688.2595 713.5670 + Red. masses -- 6.3996 3.4234 1.8972 + Frc consts -- 1.4720 0.9555 0.5692 + IR Inten -- 0.7176 0.3626 45.7056 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.00 0.01 0.24 -0.06 0.08 0.00 -0.00 -0.00 + 2 6 0.00 0.00 0.01 -0.04 0.08 -0.01 -0.00 0.00 -0.00 + 3 8 -0.00 0.00 -0.00 -0.06 0.02 0.06 0.00 -0.00 0.00 + 4 8 0.00 -0.00 -0.01 -0.02 -0.01 -0.10 -0.00 0.00 0.00 + 5 1 0.02 -0.03 -0.03 -0.02 0.03 -0.03 -0.01 0.00 0.01 + 6 1 0.01 -0.01 0.01 0.25 0.03 0.01 0.00 0.00 -0.00 + 7 7 0.00 -0.01 0.00 0.03 -0.19 -0.00 -0.00 -0.00 -0.00 + 8 6 -0.01 -0.00 -0.00 -0.12 -0.16 0.07 -0.00 -0.00 0.00 + 9 6 -0.00 0.00 -0.01 0.01 0.03 -0.01 -0.00 -0.00 -0.00 + 10 1 -0.02 0.01 -0.03 -0.09 0.19 -0.07 0.00 0.00 0.00 + 11 8 0.02 -0.04 0.01 -0.00 0.02 -0.02 -0.00 -0.00 -0.00 + 12 7 -0.01 -0.02 -0.03 0.01 0.01 0.05 0.00 -0.00 0.01 + 13 6 -0.00 0.00 -0.00 -0.03 0.03 -0.03 0.00 0.00 0.00 + 14 1 -0.01 0.01 0.00 -0.13 0.27 0.10 -0.00 0.01 0.00 + 15 1 0.01 0.00 0.00 0.27 0.07 -0.03 0.01 0.00 -0.00 + 16 6 -0.00 0.00 -0.01 -0.03 0.08 -0.05 0.00 -0.00 0.00 + 17 1 0.01 0.00 0.01 0.08 0.05 0.10 -0.00 -0.00 -0.00 + 18 1 0.01 0.02 -0.02 0.01 0.25 -0.13 -0.00 -0.00 0.00 + 19 6 0.00 -0.00 -0.00 0.04 -0.01 0.01 -0.00 0.00 -0.00 + 20 1 -0.00 -0.01 0.01 -0.24 -0.31 0.04 -0.01 -0.00 -0.01 + 21 6 0.04 -0.12 -0.03 0.00 0.00 0.00 -0.05 0.02 -0.11 + 22 6 -0.13 -0.28 0.03 0.00 0.00 -0.01 0.04 -0.02 0.07 + 23 6 -0.30 0.10 0.17 0.01 -0.00 0.00 -0.06 0.01 -0.13 + 24 6 -0.04 0.13 0.04 -0.01 0.00 -0.01 0.03 -0.01 0.08 + 25 6 0.12 0.32 -0.03 -0.00 -0.01 0.01 -0.07 0.03 -0.13 + 26 6 0.27 -0.08 -0.14 -0.01 -0.00 -0.01 0.04 -0.00 0.08 + 27 1 0.02 -0.29 -0.08 0.01 -0.00 0.01 0.23 -0.06 0.47 + 28 1 -0.24 0.23 0.12 0.03 -0.00 0.04 0.05 -0.01 0.08 + 29 1 0.11 -0.24 -0.10 -0.00 0.01 0.01 0.26 -0.07 0.53 + 30 1 -0.04 0.34 0.03 0.02 -0.01 0.04 0.05 -0.00 0.08 + 31 1 0.19 -0.20 -0.13 -0.00 -0.01 0.01 0.23 -0.06 0.46 + 32 1 0.00 -0.00 -0.01 -0.03 0.32 -0.13 -0.00 0.01 0.00 + 33 6 0.00 0.01 -0.00 -0.00 0.11 -0.02 -0.00 0.00 -0.00 + 34 1 0.00 -0.00 0.01 -0.06 0.09 0.00 -0.00 -0.00 0.00 + 35 1 0.00 0.02 0.00 -0.04 0.23 -0.04 0.00 0.01 0.00 + 36 1 -0.00 0.02 0.01 -0.07 0.04 0.03 0.00 0.00 0.00 + 37 1 0.00 0.00 0.01 -0.07 -0.15 0.14 -0.00 -0.01 -0.00 + 31 32 33 + A A A + Frequencies -- 734.7086 767.9330 792.2698 + Red. masses -- 5.1742 4.3887 4.4333 + Frc consts -- 1.6456 1.5249 1.6395 + IR Inten -- 39.6101 183.1827 137.1473 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.06 0.22 -0.00 0.02 0.01 -0.04 0.01 -0.18 + 2 6 0.09 0.30 0.09 0.04 0.19 -0.04 0.20 0.28 -0.13 + 3 8 -0.15 -0.03 -0.09 -0.04 -0.03 -0.01 0.07 -0.12 0.08 + 4 8 0.10 -0.14 -0.14 -0.02 -0.03 0.03 -0.15 -0.01 0.05 + 5 1 -0.03 0.05 -0.14 -0.52 0.07 -0.07 0.30 -0.06 0.14 + 6 1 -0.10 -0.04 0.54 -0.07 -0.02 0.17 -0.08 -0.14 -0.02 + 7 7 -0.03 0.07 -0.08 -0.01 0.00 -0.03 0.02 -0.07 0.04 + 8 6 0.04 0.09 -0.07 0.01 -0.01 0.03 -0.06 -0.09 0.05 + 9 6 -0.01 -0.00 0.02 0.00 0.01 0.02 0.02 -0.01 -0.02 + 10 1 -0.00 -0.11 -0.02 0.04 0.05 0.09 -0.04 0.10 -0.06 + 11 8 0.03 0.04 -0.00 -0.06 -0.12 -0.01 0.01 0.03 0.00 + 12 7 -0.01 0.04 0.01 -0.06 -0.09 0.04 0.04 0.02 -0.01 + 13 6 0.05 -0.02 -0.03 0.05 0.00 -0.02 0.06 0.01 0.01 + 14 1 0.04 -0.05 -0.01 0.06 -0.07 -0.02 0.14 -0.17 -0.10 + 15 1 0.02 -0.04 -0.01 -0.01 0.04 -0.06 -0.14 0.14 -0.13 + 16 6 -0.01 -0.07 0.03 -0.01 -0.01 0.03 -0.03 0.06 0.08 + 17 1 -0.04 0.10 0.29 -0.09 0.09 0.05 -0.18 0.13 -0.08 + 18 1 0.14 -0.02 -0.11 0.01 -0.06 0.04 -0.08 -0.13 0.17 + 19 6 -0.06 -0.18 0.04 -0.03 -0.06 0.01 -0.05 -0.01 -0.03 + 20 1 0.01 -0.09 0.14 0.02 0.01 0.06 0.09 0.18 0.13 + 21 6 -0.05 -0.03 0.02 0.10 0.05 -0.03 -0.04 -0.00 -0.04 + 22 6 -0.04 0.04 0.02 0.11 -0.09 -0.07 -0.02 0.02 0.04 + 23 6 -0.04 0.05 0.02 0.14 -0.13 -0.08 -0.04 0.04 0.03 + 24 6 0.06 0.03 -0.03 -0.15 -0.09 0.06 0.06 0.02 0.01 + 25 6 -0.01 -0.08 -0.01 0.02 0.23 0.03 -0.00 -0.07 -0.00 + 26 6 -0.00 -0.08 -0.01 -0.00 0.19 0.02 0.01 -0.05 0.02 + 27 1 0.04 0.03 0.02 -0.06 -0.08 -0.03 -0.00 0.03 -0.02 + 28 1 -0.07 -0.03 0.06 0.27 0.09 -0.14 -0.15 -0.01 -0.09 + 29 1 0.07 0.04 0.02 -0.16 -0.11 0.03 -0.02 0.04 -0.14 + 30 1 -0.08 -0.08 0.07 0.28 0.23 -0.11 -0.15 -0.05 -0.11 + 31 1 0.05 -0.03 0.02 -0.07 0.09 0.04 -0.00 -0.02 -0.05 + 32 1 0.07 -0.23 -0.05 0.01 -0.14 0.02 0.00 -0.33 0.11 + 33 6 -0.00 -0.04 0.01 0.01 0.01 0.00 0.01 0.02 -0.01 + 34 1 0.05 -0.00 -0.02 -0.01 0.01 -0.00 -0.05 -0.02 0.03 + 35 1 0.01 -0.14 0.01 -0.00 0.02 -0.01 -0.02 0.15 -0.02 + 36 1 0.04 -0.01 -0.03 -0.01 -0.01 0.01 -0.05 -0.02 0.04 + 37 1 0.07 0.14 -0.01 0.04 0.01 0.08 -0.10 -0.14 -0.04 + 34 35 36 + A A A + Frequencies -- 795.7786 836.6628 867.9144 + Red. masses -- 1.7792 2.5705 1.3324 + Frc consts -- 0.6638 1.0601 0.5913 + IR Inten -- 62.2451 37.1088 83.0510 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.00 -0.02 -0.10 -0.01 0.04 -0.00 0.00 -0.01 + 2 6 0.02 0.02 -0.01 -0.04 -0.03 0.11 0.00 0.01 -0.01 + 3 8 0.01 -0.01 0.01 -0.07 0.04 -0.07 -0.00 -0.00 0.00 + 4 8 -0.01 0.00 0.02 0.12 -0.05 0.00 -0.00 0.00 0.00 + 5 1 0.00 0.00 -0.05 -0.05 0.02 -0.05 0.00 -0.00 0.02 + 6 1 -0.01 -0.02 -0.01 -0.14 -0.03 0.12 -0.02 0.04 -0.00 + 7 7 0.00 -0.01 0.01 -0.03 -0.05 0.06 -0.02 0.00 -0.03 + 8 6 -0.01 -0.01 0.01 -0.06 -0.11 0.09 0.05 0.02 0.11 + 9 6 0.00 0.00 0.00 0.02 -0.00 -0.02 -0.04 -0.01 -0.06 + 10 1 -0.02 0.01 -0.03 0.00 0.18 0.04 0.37 0.24 0.69 + 11 8 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.03 + 12 7 -0.01 0.00 -0.05 0.01 -0.00 0.02 0.01 -0.01 -0.01 + 13 6 0.01 0.00 -0.00 0.13 0.08 -0.05 0.01 -0.02 -0.03 + 14 1 0.02 -0.04 -0.01 0.24 -0.26 -0.17 -0.04 0.10 0.02 + 15 1 -0.03 0.02 -0.02 -0.20 0.17 -0.18 0.12 -0.06 0.02 + 16 6 -0.00 0.01 0.01 0.07 0.09 -0.05 -0.00 -0.01 0.00 + 17 1 -0.03 0.02 -0.02 -0.23 0.22 -0.40 0.02 -0.01 0.03 + 18 1 -0.01 -0.02 0.02 -0.06 -0.28 0.16 -0.03 0.07 0.00 + 19 6 -0.01 0.00 -0.01 0.01 0.03 -0.06 0.00 -0.01 0.02 + 20 1 0.02 0.04 0.02 0.12 0.15 -0.07 -0.03 -0.05 -0.04 + 21 6 0.08 -0.02 0.17 -0.00 0.00 -0.01 0.01 0.00 0.01 + 22 6 -0.04 0.01 -0.07 -0.01 0.01 0.00 -0.01 0.01 -0.01 + 23 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.00 + 24 6 -0.05 0.02 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 + 25 6 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.01 0.01 + 26 6 -0.04 0.01 -0.07 0.00 -0.00 0.00 0.01 -0.01 0.01 + 27 1 0.04 -0.01 0.08 -0.01 0.01 0.00 0.04 -0.00 0.09 + 28 1 0.23 -0.06 0.48 -0.02 -0.00 -0.00 0.02 -0.02 0.10 + 29 1 0.25 -0.06 0.48 -0.00 0.00 -0.02 0.02 -0.01 0.01 + 30 1 0.25 -0.07 0.49 -0.01 -0.00 -0.01 -0.04 0.00 -0.06 + 31 1 0.05 -0.01 0.10 -0.00 0.00 -0.01 -0.05 0.01 -0.10 + 32 1 0.01 -0.05 0.01 0.02 -0.07 -0.00 -0.05 0.06 0.04 + 33 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.02 -0.03 + 34 1 -0.01 0.01 -0.00 -0.09 -0.07 0.05 -0.04 -0.26 0.14 + 35 1 -0.00 0.02 -0.01 -0.02 0.19 -0.02 0.05 0.07 0.09 + 36 1 -0.01 -0.01 0.01 -0.08 -0.07 0.07 0.04 0.19 0.02 + 37 1 -0.00 -0.01 0.02 -0.11 -0.21 -0.03 -0.14 -0.06 -0.22 + 37 38 39 + A A A + Frequencies -- 874.2087 892.1006 919.0605 + Red. masses -- 1.2533 2.1659 1.6701 + Frc consts -- 0.5643 1.0156 0.8312 + IR Inten -- 3.1357 14.5756 24.3923 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 -0.03 0.11 -0.01 -0.12 -0.01 -0.05 + 2 6 0.00 -0.00 0.00 -0.02 -0.04 0.02 0.03 0.07 0.04 + 3 8 0.00 -0.00 -0.00 -0.01 0.02 -0.02 -0.03 -0.00 -0.02 + 4 8 0.00 -0.00 -0.00 0.03 -0.00 0.01 0.05 -0.04 0.03 + 5 1 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.02 0.01 -0.01 + 6 1 0.00 -0.00 0.00 -0.00 0.05 -0.03 -0.11 -0.08 -0.04 + 7 7 0.00 0.00 0.01 0.07 -0.05 -0.02 0.04 -0.00 0.05 + 8 6 -0.01 -0.00 -0.02 -0.04 -0.05 0.02 -0.01 -0.03 -0.01 + 9 6 0.01 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 + 10 1 -0.07 -0.05 -0.12 -0.05 0.07 -0.07 -0.08 -0.05 -0.13 + 11 8 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 12 7 -0.01 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 + 13 6 -0.00 0.00 0.01 0.11 -0.11 -0.06 -0.03 -0.01 -0.11 + 14 1 0.01 -0.02 -0.00 0.06 0.11 -0.03 -0.17 0.44 0.03 + 15 1 -0.02 0.01 -0.00 0.29 -0.11 -0.04 0.37 -0.10 0.03 + 16 6 0.00 0.00 -0.00 -0.10 -0.06 0.03 0.03 -0.03 0.02 + 17 1 -0.00 0.00 -0.01 0.07 -0.00 0.46 0.13 -0.19 -0.06 + 18 1 0.00 -0.01 0.00 0.20 0.16 -0.30 -0.21 0.28 0.16 + 19 6 0.00 -0.00 -0.00 -0.12 0.13 0.01 0.05 0.02 0.04 + 20 1 0.00 -0.00 0.00 0.11 0.44 0.25 0.10 -0.04 -0.38 + 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 22 6 -0.03 0.01 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 23 6 -0.02 0.00 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 24 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 25 6 0.03 -0.00 0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 + 26 6 0.04 -0.01 0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 27 1 0.24 -0.06 0.47 0.01 -0.00 0.03 -0.01 0.01 0.00 + 28 1 0.20 -0.05 0.39 0.01 0.00 0.01 -0.00 -0.00 0.00 + 29 1 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 + 30 1 -0.19 0.06 -0.39 -0.01 0.00 -0.02 0.00 -0.00 0.00 + 31 1 -0.24 0.06 -0.46 -0.01 0.00 -0.01 -0.00 -0.00 0.00 + 32 1 0.00 -0.00 -0.00 0.20 -0.20 -0.11 -0.24 0.13 0.27 + 33 6 0.00 0.00 0.01 0.02 0.01 -0.01 0.00 0.02 0.01 + 34 1 0.01 0.05 -0.03 -0.05 -0.02 0.02 0.01 0.09 -0.04 + 35 1 -0.01 -0.02 -0.02 -0.01 0.13 -0.03 -0.01 -0.01 -0.02 + 36 1 -0.01 -0.03 -0.01 -0.05 -0.05 0.04 -0.00 -0.03 -0.01 + 37 1 0.03 0.01 0.04 -0.05 -0.03 0.01 0.01 -0.03 0.02 + 40 41 42 + A A A + Frequencies -- 935.7839 960.0448 960.6109 + Red. masses -- 2.1666 1.4378 2.1502 + Frc consts -- 1.1178 0.7808 1.1690 + IR Inten -- 26.3809 8.4222 2.2807 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 -0.09 -0.05 0.01 -0.00 -0.01 0.01 0.03 -0.01 + 2 6 -0.01 0.06 0.05 -0.01 -0.00 0.00 -0.02 -0.03 0.01 + 3 8 -0.06 0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 + 4 8 0.05 -0.04 0.02 0.01 -0.00 0.01 0.02 -0.00 0.01 + 5 1 -0.04 0.01 -0.02 -0.02 0.01 -0.04 -0.01 0.00 0.01 + 6 1 0.04 -0.27 0.00 0.01 -0.01 -0.02 0.02 0.06 -0.06 + 7 7 0.05 -0.06 -0.06 0.01 -0.00 -0.01 0.02 -0.03 -0.02 + 8 6 0.08 -0.03 -0.02 -0.01 0.00 -0.00 0.03 -0.03 0.02 + 9 6 -0.06 -0.05 0.02 -0.00 0.01 -0.00 -0.02 -0.02 0.01 + 10 1 0.13 -0.24 0.24 0.00 0.05 0.02 0.02 -0.04 0.07 + 11 8 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 12 7 0.01 -0.01 -0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 + 13 6 -0.06 -0.04 0.09 -0.02 0.02 0.00 -0.05 0.12 0.00 + 14 1 -0.03 -0.11 0.06 -0.01 0.01 -0.01 0.00 0.08 -0.11 + 15 1 -0.06 0.02 0.02 -0.03 0.07 -0.04 -0.15 0.36 -0.23 + 16 6 0.01 0.04 -0.01 -0.01 -0.01 0.03 -0.07 -0.08 0.18 + 17 1 0.12 -0.18 -0.22 -0.00 -0.01 0.06 -0.06 0.03 0.43 + 18 1 -0.01 -0.07 0.04 0.01 -0.01 0.02 0.06 -0.01 0.05 + 19 6 -0.04 0.12 -0.03 0.01 -0.01 -0.03 0.07 -0.06 -0.14 + 20 1 0.03 0.26 0.20 0.05 0.01 -0.08 0.28 0.07 -0.44 + 21 6 0.00 0.00 -0.00 0.03 -0.01 0.06 -0.00 0.00 -0.01 + 22 6 -0.01 0.01 -0.00 -0.05 0.01 -0.09 0.01 0.00 0.02 + 23 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 + 24 6 0.00 -0.00 0.00 0.05 -0.01 0.08 -0.01 0.00 -0.02 + 25 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 + 26 6 -0.00 -0.00 -0.00 -0.05 0.02 -0.08 0.01 -0.00 0.02 + 27 1 0.01 0.01 0.04 0.26 -0.06 0.50 -0.07 0.02 -0.12 + 28 1 -0.02 -0.01 0.01 -0.03 0.01 -0.06 -0.00 -0.01 0.02 + 29 1 -0.01 -0.00 -0.03 -0.24 0.06 -0.49 0.06 -0.02 0.12 + 30 1 -0.01 -0.00 -0.01 -0.02 0.00 -0.04 0.00 -0.00 0.01 + 31 1 0.01 -0.01 0.03 0.25 -0.05 0.48 -0.06 0.01 -0.12 + 32 1 0.05 -0.14 0.05 0.02 -0.01 -0.03 0.17 -0.04 -0.25 + 33 6 -0.06 0.12 0.01 0.01 -0.01 -0.00 -0.02 0.05 -0.00 + 34 1 0.21 0.28 -0.12 -0.02 -0.03 0.01 0.06 0.09 -0.03 + 35 1 0.04 -0.31 0.05 -0.00 0.03 -0.01 0.01 -0.08 0.02 + 36 1 0.19 0.33 -0.20 -0.02 -0.03 0.02 0.06 0.12 -0.06 + 37 1 0.12 0.01 0.05 0.00 0.03 0.03 -0.01 -0.04 -0.05 + 43 44 45 + A A A + Frequencies -- 969.7708 986.6721 1002.3919 + Red. masses -- 1.7499 1.3258 2.1854 + Frc consts -- 0.9696 0.7605 1.2938 + IR Inten -- 42.8217 107.1898 88.6087 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.05 -0.07 -0.06 -0.03 0.03 0.04 -0.02 -0.06 0.18 + 2 6 -0.01 0.03 0.04 0.00 -0.02 -0.03 0.02 -0.04 -0.05 + 3 8 -0.05 0.02 0.00 0.03 -0.01 -0.00 0.06 -0.03 0.01 + 4 8 0.04 -0.02 0.02 -0.03 0.02 -0.01 -0.09 0.04 -0.08 + 5 1 -0.03 0.01 -0.01 0.03 -0.01 0.04 0.10 -0.05 0.05 + 6 1 0.10 -0.24 -0.07 -0.04 0.03 0.08 -0.12 -0.35 0.53 + 7 7 0.06 0.01 -0.05 -0.00 0.00 0.04 0.01 -0.02 -0.02 + 8 6 -0.06 0.04 -0.04 -0.06 -0.04 -0.10 0.00 0.00 0.02 + 9 6 0.01 0.05 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.01 + 10 1 -0.00 0.37 0.10 0.25 0.03 0.42 -0.06 0.04 -0.05 + 11 8 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 0.00 0.00 + 12 7 0.01 -0.00 0.01 0.01 -0.01 0.01 -0.04 0.02 0.01 + 13 6 -0.09 0.02 0.06 0.03 0.01 -0.03 -0.03 0.07 -0.05 + 14 1 -0.07 0.01 0.03 0.01 0.00 0.01 -0.04 0.12 -0.04 + 15 1 -0.07 0.10 -0.02 0.05 -0.02 -0.00 0.02 0.15 -0.13 + 16 6 0.01 -0.02 0.04 0.01 0.00 -0.00 0.07 -0.06 0.01 + 17 1 0.14 -0.23 -0.07 -0.08 0.10 0.01 0.21 -0.31 -0.17 + 18 1 0.00 -0.05 0.05 -0.00 -0.02 0.01 0.04 -0.09 0.04 + 19 6 -0.01 0.04 -0.03 -0.00 -0.01 0.00 -0.02 0.10 -0.01 + 20 1 0.05 0.12 0.05 0.05 0.03 -0.07 0.20 0.32 -0.08 + 21 6 -0.00 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.00 0.02 + 22 6 0.01 0.00 0.02 -0.00 0.01 0.00 0.01 -0.04 -0.01 + 23 6 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 + 24 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 + 25 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 + 26 6 0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.01 0.01 0.00 + 27 1 -0.04 0.01 -0.07 -0.00 0.01 0.00 0.04 -0.04 -0.02 + 28 1 -0.00 -0.01 0.02 -0.02 -0.01 0.01 0.05 0.02 -0.02 + 29 1 0.04 -0.01 0.07 -0.00 -0.01 0.00 -0.01 0.03 0.01 + 30 1 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 + 31 1 -0.04 0.01 -0.07 -0.00 -0.02 -0.00 0.01 0.03 0.01 + 32 1 0.01 -0.12 0.04 -0.00 -0.00 -0.00 0.02 -0.08 0.07 + 33 6 0.06 -0.10 -0.02 -0.01 0.02 0.00 -0.01 -0.00 -0.02 + 34 1 -0.22 -0.27 0.12 0.02 0.05 -0.02 -0.00 -0.09 0.04 + 35 1 -0.03 0.32 -0.05 -0.01 -0.05 -0.01 0.02 0.04 0.03 + 36 1 -0.17 -0.27 0.19 0.03 0.04 -0.04 0.00 0.08 0.02 + 37 1 0.08 0.30 0.29 0.42 0.06 0.71 -0.09 -0.00 -0.13 + 46 47 48 + A A A + Frequencies -- 1017.3186 1023.1254 1037.1293 + Red. masses -- 5.3479 1.3696 1.6990 + Frc consts -- 3.2610 0.8447 1.0767 + IR Inten -- 0.3735 0.6787 78.2067 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.02 + 2 6 0.00 -0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.04 + 3 8 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 4 8 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 + 5 1 0.01 0.02 -0.03 0.02 -0.01 0.02 0.16 -0.06 0.08 + 6 1 -0.02 -0.02 0.06 0.00 -0.01 -0.00 0.04 -0.09 -0.04 + 7 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 0.01 + 8 6 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.02 0.02 -0.03 + 9 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.06 0.02 0.07 + 10 1 -0.03 -0.00 -0.05 0.00 0.00 -0.00 -0.06 -0.07 -0.15 + 11 8 -0.01 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 + 12 7 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.06 0.05 0.02 + 13 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.06 0.02 + 14 1 0.00 0.02 -0.02 -0.00 -0.00 0.00 -0.02 -0.05 0.08 + 15 1 -0.01 0.03 -0.02 0.00 0.00 -0.00 0.05 -0.10 0.07 + 16 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.03 0.06 0.02 + 17 1 0.04 -0.05 -0.02 -0.00 -0.00 0.00 -0.13 0.16 0.02 + 18 1 0.02 -0.03 -0.01 -0.00 0.00 0.00 -0.11 0.11 0.08 + 19 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.04 + 20 1 0.01 0.03 0.01 0.01 0.01 0.00 0.07 0.02 -0.12 + 21 6 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.05 -0.01 0.03 + 22 6 -0.00 0.38 0.05 -0.04 0.02 -0.07 0.00 -0.02 -0.00 + 23 6 0.03 -0.05 -0.04 0.05 -0.02 0.08 0.05 -0.03 -0.03 + 24 6 -0.24 -0.14 0.12 -0.00 -0.00 0.00 -0.01 0.01 0.01 + 25 6 -0.01 0.07 0.01 -0.05 0.02 -0.09 -0.00 0.03 0.01 + 26 6 0.24 -0.23 -0.17 0.05 -0.02 0.07 0.02 -0.01 -0.01 + 27 1 -0.20 0.41 0.12 0.17 -0.03 0.38 0.01 -0.02 -0.03 + 28 1 0.02 -0.15 0.09 -0.23 0.06 -0.47 0.09 0.01 -0.02 + 29 1 -0.30 -0.14 0.03 -0.01 0.00 0.00 -0.04 0.06 0.01 + 30 1 -0.10 0.07 0.06 0.24 -0.06 0.49 -0.04 0.03 0.02 + 31 1 0.21 -0.39 -0.08 -0.20 0.04 -0.41 0.05 0.03 -0.00 + 32 1 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 + 33 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.03 -0.11 + 34 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.08 -0.51 0.24 + 35 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.14 0.03 0.25 + 36 1 -0.01 -0.02 0.01 -0.00 0.00 0.00 0.09 0.54 0.03 + 37 1 -0.04 -0.01 -0.06 -0.00 0.01 0.00 0.05 0.06 0.09 + 49 50 51 + A A A + Frequencies -- 1043.4525 1052.1772 1053.5028 + Red. masses -- 1.3374 1.9719 1.7942 + Frc consts -- 0.8580 1.2862 1.1732 + IR Inten -- 0.7165 47.8345 14.8692 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 0.03 -0.03 + 2 6 -0.00 -0.00 -0.00 0.01 -0.02 0.01 0.00 0.02 0.00 + 3 8 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 + 4 8 -0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 + 5 1 -0.01 0.01 -0.02 0.13 -0.07 0.08 -0.01 0.01 -0.01 + 6 1 0.00 -0.00 0.00 -0.00 -0.15 0.11 0.01 0.20 -0.17 + 7 7 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.02 + 8 6 -0.00 0.00 -0.00 0.01 0.02 0.01 -0.01 -0.03 -0.01 + 9 6 0.00 0.00 0.00 -0.03 -0.01 -0.05 0.02 -0.00 0.03 + 10 1 -0.00 -0.00 -0.01 0.06 0.04 0.10 -0.01 -0.02 -0.03 + 11 8 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 0.00 0.00 + 12 7 0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.01 0.00 -0.00 + 13 6 0.00 0.00 -0.00 0.00 -0.08 0.03 -0.00 0.10 -0.03 + 14 1 0.00 0.00 -0.00 -0.03 -0.04 0.09 0.04 0.05 -0.12 + 15 1 0.00 -0.00 0.00 0.09 -0.17 0.12 -0.11 0.21 -0.14 + 16 6 0.00 0.00 -0.00 -0.03 0.08 0.03 0.03 -0.09 -0.03 + 17 1 -0.00 0.00 -0.00 -0.17 0.22 0.02 0.20 -0.26 -0.03 + 18 1 -0.00 -0.00 0.00 -0.15 0.15 0.12 0.18 -0.18 -0.14 + 19 6 -0.00 -0.00 -0.00 0.02 -0.00 -0.06 -0.03 -0.00 0.07 + 20 1 -0.00 -0.00 -0.00 0.14 0.08 -0.18 -0.18 -0.11 0.23 + 21 6 0.00 0.00 0.00 -0.03 -0.01 0.02 0.01 -0.00 -0.00 + 22 6 -0.01 0.01 -0.03 -0.04 -0.01 0.02 -0.05 0.00 0.02 + 23 6 0.03 0.00 0.08 0.08 -0.11 -0.05 0.05 -0.08 -0.03 + 24 6 -0.06 0.00 -0.08 0.08 0.06 -0.05 0.09 0.05 -0.05 + 25 6 0.04 -0.02 0.07 -0.02 0.12 0.04 -0.03 0.09 0.04 + 26 6 -0.00 0.00 -0.04 -0.02 -0.04 -0.01 -0.03 -0.03 0.00 + 27 1 0.13 -0.02 0.21 -0.26 -0.00 0.14 -0.28 0.01 0.16 + 28 1 -0.23 0.10 -0.47 -0.04 -0.28 -0.06 -0.08 -0.27 -0.03 + 29 1 0.24 -0.07 0.52 0.11 0.08 0.02 0.12 0.04 -0.01 + 30 1 -0.20 0.04 -0.45 -0.30 0.15 0.09 -0.27 0.12 0.11 + 31 1 0.13 -0.00 0.19 -0.09 -0.22 0.08 -0.14 -0.24 0.07 + 32 1 -0.00 -0.00 0.00 0.01 -0.04 -0.02 -0.02 0.04 0.03 + 33 6 -0.00 -0.00 -0.00 0.04 0.00 0.06 -0.03 0.00 -0.04 + 34 1 0.00 -0.02 0.01 -0.06 0.24 -0.11 0.05 -0.14 0.07 + 35 1 0.01 -0.00 0.01 -0.08 0.01 -0.13 0.05 -0.02 0.09 + 36 1 0.00 0.02 0.00 -0.05 -0.30 -0.00 0.04 0.21 -0.01 + 37 1 0.00 -0.00 0.00 -0.05 0.05 -0.07 0.05 -0.05 0.08 + 52 53 54 + A A A + Frequencies -- 1068.5589 1112.9130 1129.2917 + Red. masses -- 2.0432 1.4422 2.3022 + Frc consts -- 1.3745 1.0525 1.7298 + IR Inten -- 330.2552 63.5716 8.6285 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.05 0.05 -0.00 0.01 -0.00 0.12 0.17 -0.02 + 2 6 -0.04 0.01 -0.07 0.01 -0.01 0.01 -0.04 -0.06 0.00 + 3 8 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.02 0.00 + 4 8 -0.02 0.02 0.04 0.00 -0.00 -0.01 0.01 0.01 0.00 + 5 1 -0.44 0.20 -0.32 0.11 -0.03 0.09 -0.06 0.02 -0.04 + 6 1 -0.05 -0.13 0.22 0.01 0.01 -0.02 0.12 0.02 0.05 + 7 7 -0.01 0.02 -0.01 0.01 -0.00 0.00 0.01 0.01 0.03 + 8 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.02 + 9 6 0.02 0.03 0.05 0.00 -0.00 0.00 0.03 0.02 -0.01 + 10 1 -0.11 -0.02 -0.16 -0.00 -0.00 -0.01 0.03 -0.04 -0.04 + 11 8 -0.04 -0.04 0.00 0.01 0.03 -0.00 -0.00 -0.01 0.00 + 12 7 0.13 -0.03 -0.02 -0.03 0.01 0.00 0.01 -0.00 0.00 + 13 6 0.01 -0.05 0.00 -0.01 -0.00 0.00 -0.10 -0.03 -0.08 + 14 1 -0.01 -0.01 0.05 -0.01 0.00 0.00 -0.27 0.15 0.24 + 15 1 0.07 -0.12 0.08 0.00 0.01 -0.01 0.31 0.07 -0.12 + 16 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.12 0.03 0.07 + 17 1 -0.10 0.14 0.03 0.00 -0.00 -0.02 -0.07 0.03 -0.29 + 18 1 -0.08 0.10 0.06 -0.00 -0.01 0.01 -0.07 -0.21 0.30 + 19 6 0.02 0.03 -0.03 -0.01 -0.01 -0.00 -0.13 -0.10 -0.06 + 20 1 0.11 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+ 55 56 57 + A A A + Frequencies -- 1132.6831 1172.2777 1185.4016 + Red. masses -- 2.9358 1.1330 1.1481 + Frc consts -- 2.2192 0.9173 0.9505 + IR Inten -- 21.2248 1.6548 15.9067 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.08 0.15 0.04 0.00 -0.00 -0.00 0.01 -0.01 0.00 + 2 6 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 + 3 8 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 + 4 8 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 + 5 1 -0.05 0.01 -0.00 -0.01 -0.01 -0.01 -0.07 0.06 -0.10 + 6 1 -0.10 0.16 0.09 -0.00 0.00 -0.00 -0.00 0.00 0.01 + 7 7 0.11 -0.04 -0.07 -0.00 0.00 0.00 -0.01 0.01 0.00 + 8 6 0.06 -0.04 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 9 6 -0.10 -0.18 0.11 -0.00 0.00 0.00 -0.00 -0.01 0.01 + 10 1 -0.18 -0.10 0.04 -0.01 -0.00 -0.01 -0.01 -0.02 -0.00 + 11 8 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 + 12 7 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.04 0.00 -0.01 + 13 6 -0.07 -0.01 0.09 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 + 14 1 0.00 -0.01 -0.06 -0.01 0.00 0.01 -0.01 0.01 0.00 + 15 1 -0.11 -0.01 0.08 0.00 -0.00 -0.00 0.00 -0.02 0.01 + 16 6 0.03 0.03 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 + 17 1 -0.02 0.05 -0.10 -0.01 0.01 0.00 -0.02 0.02 0.01 + 18 1 -0.04 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 + 19 6 -0.01 -0.08 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 + 20 1 0.01 -0.09 -0.08 -0.00 0.00 0.01 0.01 0.01 -0.01 + 21 6 0.02 0.01 -0.01 0.01 0.02 -0.00 -0.02 -0.01 0.00 + 22 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.03 0.00 -0.01 + 23 6 -0.01 0.00 0.00 -0.02 -0.04 0.01 -0.01 -0.05 0.00 + 24 6 0.00 0.01 0.00 -0.02 0.07 0.02 -0.01 0.00 0.00 + 25 6 0.00 -0.01 -0.00 0.04 -0.01 -0.02 -0.04 0.01 0.02 + 26 6 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.03 0.04 -0.01 + 27 1 -0.05 -0.00 0.04 0.08 -0.02 -0.04 0.41 -0.02 -0.21 + 28 1 -0.00 0.01 0.00 -0.23 -0.37 0.06 -0.25 -0.42 0.07 + 29 1 -0.01 0.03 0.01 -0.26 0.63 0.20 -0.04 0.09 0.03 + 30 1 0.00 -0.01 -0.00 0.43 -0.03 -0.22 -0.41 0.03 0.21 + 31 1 -0.01 -0.01 -0.00 -0.10 -0.18 0.03 0.28 0.45 -0.10 + 32 1 -0.11 -0.04 0.10 0.01 0.01 -0.01 0.00 -0.01 0.00 + 33 6 0.11 0.11 -0.10 0.00 -0.00 -0.00 0.01 0.00 -0.01 + 34 1 -0.17 -0.02 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 + 35 1 0.02 0.68 -0.10 0.00 -0.00 0.00 0.00 0.03 -0.00 + 36 1 -0.09 0.07 0.15 -0.00 -0.00 0.00 -0.00 0.01 0.01 + 37 1 -0.07 0.33 -0.06 0.00 -0.01 -0.00 0.00 -0.01 0.00 + 58 59 60 + A A A + Frequencies -- 1189.5998 1206.4016 1217.6857 + Red. masses -- 1.6759 2.0161 1.4833 + Frc consts -- 1.3974 1.7288 1.2958 + IR Inten -- 19.3505 29.5287 5.6459 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.11 -0.01 0.15 -0.04 -0.06 0.01 -0.01 0.01 + 2 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 0.01 0.02 -0.01 + 3 8 0.00 0.01 -0.00 -0.02 0.01 0.01 -0.00 -0.00 0.00 + 4 8 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 + 5 1 -0.04 0.02 -0.07 0.05 -0.02 0.06 0.01 -0.00 0.03 + 6 1 -0.02 -0.09 0.19 0.16 -0.16 -0.00 0.13 -0.03 -0.20 + 7 7 0.04 -0.05 -0.07 -0.13 0.07 0.02 0.04 -0.03 -0.03 + 8 6 -0.03 -0.03 0.02 -0.02 0.00 0.01 -0.00 -0.02 0.01 + 9 6 0.05 0.06 -0.04 -0.02 -0.09 0.04 0.02 0.03 -0.01 + 10 1 0.02 0.19 -0.03 0.06 -0.41 0.03 -0.03 0.14 -0.04 + 11 8 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 + 12 7 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 + 13 6 0.04 0.03 0.11 0.05 0.08 -0.04 -0.09 0.03 0.00 + 14 1 0.23 0.08 -0.36 0.13 0.12 -0.22 -0.11 -0.04 0.08 + 15 1 -0.29 -0.05 0.14 -0.21 -0.30 0.30 -0.04 -0.09 0.13 + 16 6 -0.04 -0.00 -0.06 0.01 -0.07 0.00 0.06 -0.05 -0.07 + 17 1 0.16 -0.19 -0.02 -0.03 0.03 0.12 -0.33 0.47 0.13 + 18 1 -0.19 0.33 -0.00 -0.08 0.14 0.03 0.21 -0.31 -0.15 + 19 6 -0.01 -0.05 0.02 -0.05 0.02 0.01 -0.04 0.02 0.12 + 20 1 0.11 0.01 -0.20 0.16 0.19 -0.17 0.29 0.23 -0.39 + 21 6 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 + 22 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 23 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 + 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 25 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 + 26 6 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 + 27 1 0.02 -0.00 -0.02 -0.02 -0.00 0.01 -0.01 0.00 0.00 + 28 1 -0.03 -0.04 0.01 0.03 0.05 -0.01 0.01 0.01 -0.00 + 29 1 -0.01 0.03 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 + 30 1 -0.00 -0.00 0.00 0.05 0.00 -0.02 0.01 0.00 -0.00 + 31 1 0.01 0.01 -0.01 -0.02 -0.03 0.01 0.00 0.00 -0.00 + 32 1 -0.24 -0.16 0.33 -0.13 -0.19 0.24 -0.03 0.07 0.08 + 33 6 -0.05 -0.03 0.04 0.05 0.04 -0.04 -0.02 -0.01 0.01 + 34 1 0.09 0.01 -0.00 -0.07 -0.00 -0.00 0.04 0.00 0.00 + 35 1 -0.01 -0.28 0.05 0.01 0.29 -0.05 -0.00 -0.11 0.03 + 36 1 0.05 0.01 -0.08 -0.04 0.02 0.07 0.02 0.01 -0.03 + 37 1 -0.02 -0.01 0.05 0.04 -0.17 0.05 -0.04 0.04 -0.03 + 61 62 63 + A A A + Frequencies -- 1268.4860 1274.6238 1281.5662 + Red. masses -- 1.4590 1.8996 1.7323 + Frc consts -- 1.3832 1.8183 1.6763 + IR Inten -- 520.5307 37.4233 174.4113 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.04 0.01 0.02 0.03 -0.03 0.04 0.03 -0.07 + 2 6 -0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 -0.02 -0.06 + 3 8 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.03 0.02 0.01 + 4 8 0.01 -0.01 -0.01 0.02 -0.00 -0.02 0.02 -0.00 0.02 + 5 1 0.07 -0.14 0.41 0.04 -0.18 0.44 0.05 0.02 0.15 + 6 1 -0.11 0.34 0.03 0.04 -0.22 0.07 -0.19 -0.23 0.50 + 7 7 0.00 0.01 -0.03 -0.02 0.01 0.02 -0.00 0.04 0.01 + 8 6 0.07 -0.05 -0.02 0.02 0.02 -0.00 0.06 -0.03 -0.03 + 9 6 -0.04 0.04 0.05 -0.02 0.01 0.01 -0.05 0.02 0.05 + 10 1 -0.22 0.37 -0.09 -0.01 -0.05 0.00 -0.17 0.25 -0.04 + 11 8 -0.00 0.04 -0.00 -0.00 -0.02 0.00 -0.00 0.06 -0.01 + 12 7 -0.05 -0.07 -0.01 -0.11 -0.01 0.02 0.05 -0.05 -0.04 + 13 6 -0.01 -0.00 0.00 0.02 -0.01 0.01 -0.01 -0.02 0.01 + 14 1 0.07 0.29 -0.28 -0.05 -0.28 0.26 -0.05 -0.12 0.15 + 15 1 -0.06 -0.27 0.25 0.07 0.28 -0.26 0.08 0.20 -0.19 + 16 6 0.05 0.00 0.04 -0.05 -0.01 -0.05 -0.03 -0.04 -0.03 + 17 1 -0.04 0.05 -0.04 0.01 -0.02 0.06 -0.11 0.15 0.16 + 18 1 -0.05 -0.00 0.14 0.02 0.07 -0.14 0.05 -0.02 -0.11 + 19 6 -0.03 0.01 -0.03 0.03 0.00 0.03 0.06 0.02 0.01 + 20 1 -0.04 0.04 0.12 0.05 -0.02 -0.12 -0.10 -0.13 0.07 + 21 6 0.05 0.04 -0.01 0.13 0.14 -0.04 -0.06 -0.09 0.02 + 22 6 0.02 -0.00 -0.01 0.06 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1.3603 1.4687 1.7235 + IR Inten -- 38.0460 15.3483 99.0713 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 0.04 -0.08 0.02 -0.03 -0.03 -0.05 0.03 0.09 + 2 6 0.00 -0.02 0.02 -0.02 -0.01 -0.06 -0.01 0.02 -0.06 + 3 8 -0.01 0.01 0.00 -0.04 0.02 0.01 -0.01 0.00 0.00 + 4 8 0.00 0.00 -0.01 0.03 -0.01 0.02 0.03 -0.01 0.02 + 5 1 0.00 -0.02 -0.06 0.03 -0.01 0.42 0.02 0.02 0.47 + 6 1 -0.16 -0.34 0.39 -0.27 0.35 0.34 0.25 -0.29 -0.33 + 7 7 0.02 -0.01 -0.01 0.04 0.01 -0.01 -0.01 -0.02 -0.02 + 8 6 -0.05 -0.00 0.03 -0.07 0.00 0.03 -0.02 0.01 0.01 + 9 6 0.04 -0.01 -0.03 0.06 0.02 -0.02 0.02 0.00 -0.01 + 10 1 0.11 -0.16 0.01 0.19 -0.40 -0.00 0.07 -0.14 0.00 + 11 8 -0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 + 12 7 -0.02 0.02 0.01 -0.01 -0.02 -0.02 -0.02 0.00 -0.02 + 13 6 -0.04 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.02 + 14 1 -0.00 0.27 -0.20 -0.02 -0.07 0.06 0.03 0.11 -0.10 + 15 1 -0.07 -0.18 0.17 0.02 -0.05 0.04 -0.03 0.13 -0.10 + 16 6 0.04 -0.03 0.03 -0.03 0.05 0.01 0.05 -0.06 -0.02 + 17 1 -0.17 0.24 0.15 0.12 -0.15 -0.08 -0.14 0.20 0.08 + 18 1 0.12 -0.24 0.01 0.10 -0.13 -0.06 -0.18 0.23 0.12 + 19 6 0.07 0.03 -0.01 -0.02 -0.02 0.04 0.02 0.03 -0.05 + 20 1 -0.23 -0.20 0.31 0.11 0.04 -0.20 -0.13 -0.05 0.24 + 21 6 0.02 0.05 -0.00 0.03 -0.05 -0.02 0.05 -0.08 -0.03 + 22 6 0.02 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.01 0.02 + 23 6 -0.01 -0.01 0.01 0.01 0.03 -0.00 0.02 0.06 -0.00 + 24 6 -0.00 0.01 0.00 0.01 -0.02 -0.00 0.01 -0.04 -0.01 + 25 6 0.01 -0.02 -0.01 -0.03 0.01 0.01 -0.06 0.01 0.03 + 26 6 0.01 -0.00 -0.00 0.00 0.02 -0.00 0.02 0.04 -0.00 + 27 1 0.03 -0.01 -0.02 -0.09 0.01 0.04 -0.12 0.02 0.06 + 28 1 0.00 0.01 0.00 -0.08 -0.10 0.02 -0.14 -0.18 0.05 + 29 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 + 30 1 -0.10 -0.01 0.05 0.09 0.00 -0.05 0.15 -0.00 -0.08 + 31 1 -0.05 -0.09 0.01 0.06 0.10 -0.01 0.06 0.12 -0.02 + 32 1 0.04 0.14 -0.05 0.07 0.02 -0.09 -0.04 -0.02 0.05 + 33 6 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 + 34 1 0.03 0.01 -0.00 0.02 -0.05 0.03 0.01 -0.02 0.01 + 35 1 -0.00 -0.02 -0.00 0.02 -0.03 0.01 0.01 -0.02 -0.00 + 36 1 0.02 -0.00 -0.03 -0.01 -0.05 -0.01 -0.00 -0.03 -0.01 + 37 1 -0.10 0.16 0.02 -0.14 0.22 0.02 -0.07 0.13 -0.01 + 67 68 69 + A A A + Frequencies -- 1340.8524 1344.1131 1354.2271 + Red. masses -- 1.3288 3.0963 1.3996 + Frc consts -- 1.4076 3.2959 1.5123 + IR Inten -- 25.8956 32.4969 8.7168 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 -0.06 -0.00 -0.02 -0.00 0.05 0.01 -0.02 0.02 + 2 6 0.00 -0.00 -0.02 -0.01 0.01 -0.06 0.02 -0.00 0.05 + 3 8 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.01 -0.01 + 4 8 0.01 -0.00 0.01 0.02 -0.01 0.03 -0.02 0.01 -0.02 + 5 1 0.00 0.01 -0.04 -0.03 0.00 0.07 0.03 0.02 -0.09 + 6 1 -0.19 0.49 0.13 0.08 -0.05 -0.12 0.00 0.20 -0.08 + 7 7 0.00 -0.02 0.04 0.02 0.02 -0.03 -0.02 -0.02 0.02 + 8 6 0.00 0.00 -0.01 -0.05 0.00 0.03 0.02 0.01 -0.02 + 9 6 0.03 -0.03 -0.02 0.02 0.04 -0.00 0.00 -0.02 -0.00 + 10 1 0.01 0.09 0.00 0.13 -0.36 -0.01 -0.04 0.15 0.00 + 11 8 -0.00 -0.02 0.00 -0.01 0.04 0.00 0.01 -0.00 -0.00 + 12 7 0.02 0.02 -0.00 0.05 -0.04 -0.03 -0.04 0.01 0.02 + 13 6 0.00 0.02 0.00 -0.01 -0.03 0.04 0.01 -0.01 -0.03 + 14 1 -0.03 -0.11 0.11 0.03 0.11 -0.09 -0.01 0.08 -0.03 + 15 1 -0.01 0.13 -0.10 -0.00 0.19 -0.17 -0.01 -0.11 0.07 + 16 6 0.04 -0.09 -0.03 0.03 -0.02 -0.02 -0.06 0.03 0.03 + 17 1 -0.16 0.21 0.12 -0.06 0.09 0.00 -0.01 -0.02 0.04 + 18 1 -0.21 0.30 0.09 -0.09 0.13 0.05 0.26 -0.30 -0.18 + 19 6 -0.01 0.05 -0.05 -0.00 0.00 -0.01 0.06 0.03 -0.07 + 20 1 -0.07 0.04 0.13 -0.02 0.00 0.04 -0.02 -0.02 0.04 + 21 6 -0.03 0.03 0.02 -0.08 0.06 0.05 0.04 -0.04 -0.02 + 22 6 -0.01 -0.00 0.00 0.16 0.01 -0.08 0.04 0.01 -0.02 + 23 6 -0.00 -0.02 -0.00 -0.07 -0.13 0.02 -0.00 0.03 0.00 + 24 6 0.00 0.00 0.00 -0.07 0.17 0.06 -0.01 0.02 0.01 + 25 6 0.02 -0.00 -0.01 0.13 0.02 -0.07 -0.02 0.00 0.01 + 26 6 0.00 -0.00 -0.00 -0.12 -0.15 0.04 -0.02 -0.02 0.01 + 27 1 0.10 -0.01 -0.06 -0.32 0.04 0.17 -0.25 0.02 0.13 + 28 1 0.08 0.10 -0.03 0.02 0.02 -0.01 -0.16 -0.22 0.05 + 29 1 -0.02 0.04 0.01 0.14 -0.33 -0.11 0.06 -0.16 -0.05 + 30 1 -0.08 0.00 0.04 0.06 0.02 -0.03 0.17 -0.01 -0.09 + 31 1 -0.06 -0.11 0.02 0.22 0.40 -0.05 0.12 0.22 -0.04 + 32 1 -0.14 -0.15 0.21 0.01 0.01 -0.03 -0.32 -0.17 0.45 + 33 6 -0.02 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.01 + 34 1 0.06 0.04 -0.02 -0.03 -0.09 0.05 0.03 0.04 -0.02 + 35 1 -0.02 0.01 0.00 0.03 -0.05 0.01 -0.02 0.02 -0.00 + 36 1 0.05 0.04 -0.05 -0.05 -0.08 0.03 0.03 0.03 -0.03 + 37 1 -0.12 0.45 -0.02 -0.05 -0.03 0.02 -0.02 0.18 -0.02 + 70 71 72 + A A A + Frequencies -- 1356.6455 1368.9496 1386.0030 + Red. masses -- 1.6087 1.6606 1.4913 + Frc consts -- 1.7444 1.8335 1.6879 + IR Inten -- 49.8950 280.5361 29.6685 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 -0.01 0.09 -0.01 0.05 0.02 0.04 -0.01 -0.03 + 2 6 -0.02 0.01 -0.09 -0.03 -0.00 -0.10 -0.01 -0.00 -0.02 + 3 8 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 + 4 8 0.03 -0.01 0.04 0.04 -0.02 0.04 0.01 -0.00 0.01 + 5 1 -0.05 -0.01 0.18 -0.00 0.07 0.30 -0.00 0.03 0.08 + 6 1 0.09 0.06 -0.17 0.11 -0.28 -0.03 0.03 -0.12 0.05 + 7 7 0.00 0.00 -0.02 -0.03 -0.02 0.01 -0.09 0.01 0.05 + 8 6 -0.01 0.01 0.01 0.02 -0.02 -0.01 0.03 0.01 -0.02 + 9 6 -0.00 0.03 0.00 0.03 -0.07 -0.01 0.03 -0.06 -0.01 + 10 1 0.05 -0.17 -0.01 -0.11 0.38 -0.03 -0.05 0.22 -0.01 + 11 8 -0.01 -0.00 0.00 -0.01 -0.05 0.01 -0.00 -0.02 0.00 + 12 7 0.05 -0.01 -0.03 0.04 0.05 -0.02 0.01 0.02 -0.01 + 13 6 -0.00 -0.05 0.01 0.02 0.08 -0.07 0.02 -0.11 0.04 + 14 1 0.03 0.22 -0.16 -0.04 -0.33 0.23 0.06 0.48 -0.29 + 15 1 0.01 0.00 -0.03 -0.01 -0.32 0.29 -0.01 0.29 -0.33 + 16 6 -0.05 0.05 0.02 -0.03 0.02 0.03 0.01 0.04 -0.01 + 17 1 0.01 -0.02 -0.02 0.13 -0.19 -0.03 -0.00 0.01 -0.11 + 18 1 0.25 -0.30 -0.16 0.02 -0.03 0.01 0.08 -0.08 -0.06 + 19 6 0.05 0.01 -0.06 0.01 -0.01 -0.00 -0.03 -0.02 0.06 + 20 1 0.00 -0.02 0.02 -0.03 -0.06 0.01 0.12 0.07 -0.17 + 21 6 -0.05 0.04 0.03 -0.04 0.01 0.02 -0.00 -0.00 0.00 + 22 6 -0.05 -0.00 0.02 0.02 0.00 -0.01 0.00 0.00 -0.00 + 23 6 -0.00 -0.04 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 + 24 6 0.01 -0.02 -0.01 -0.01 0.03 0.01 -0.00 0.00 0.00 + 25 6 0.03 -0.00 -0.02 0.02 0.00 -0.01 -0.00 0.00 0.00 + 26 6 0.02 0.01 -0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 + 27 1 0.27 -0.03 -0.15 -0.02 0.00 0.00 -0.00 0.00 0.00 + 28 1 0.19 0.26 -0.06 0.03 0.04 -0.01 0.00 0.00 -0.00 + 29 1 -0.07 0.18 0.06 0.02 -0.03 -0.01 0.00 -0.00 -0.00 + 30 1 -0.19 0.01 0.10 -0.01 0.00 0.00 0.01 0.00 -0.00 + 31 1 -0.13 -0.23 0.04 0.01 0.01 0.00 0.00 0.00 -0.00 + 32 1 -0.26 -0.12 0.35 0.06 0.00 -0.07 0.10 0.09 -0.14 + 33 6 0.01 0.00 -0.01 -0.03 -0.01 0.02 -0.02 -0.03 0.02 + 34 1 -0.04 -0.05 0.03 0.11 0.13 -0.08 0.08 0.16 -0.12 + 35 1 0.02 -0.03 -0.00 -0.05 0.07 0.00 -0.05 0.17 -0.00 + 36 1 -0.04 -0.05 0.03 0.11 0.11 -0.10 0.12 0.17 -0.06 + 37 1 0.01 -0.09 0.01 -0.08 0.30 -0.03 -0.06 0.35 -0.01 + 73 74 75 + A A A + Frequencies -- 1408.5307 1417.1751 1453.7111 + Red. masses -- 1.8708 1.9050 2.0587 + Frc consts -- 2.1868 2.2541 2.5633 + IR Inten -- 434.6385 344.2982 115.2602 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.02 -0.00 -0.02 -0.01 0.03 -0.00 -0.05 0.01 + 2 6 -0.00 0.00 -0.02 0.01 0.00 0.02 0.01 0.01 0.02 + 3 8 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 + 4 8 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 + 5 1 0.05 0.17 0.17 -0.04 -0.16 -0.13 0.02 0.09 0.09 + 6 1 -0.11 0.21 0.09 0.06 -0.05 -0.10 -0.02 0.09 -0.03 + 7 7 0.05 -0.04 -0.02 0.03 0.10 -0.05 0.05 0.17 -0.07 + 8 6 -0.01 0.06 -0.00 -0.06 -0.07 0.04 -0.08 -0.04 0.04 + 9 6 -0.05 0.05 -0.02 0.06 0.00 -0.01 0.05 -0.12 -0.00 + 10 1 0.02 -0.08 0.03 0.07 -0.06 -0.04 -0.06 0.24 -0.02 + 11 8 -0.00 -0.12 0.00 0.00 0.10 -0.00 -0.00 -0.06 -0.00 + 12 7 0.02 0.15 -0.00 -0.02 -0.12 0.00 0.01 0.07 -0.00 + 13 6 -0.02 -0.00 0.02 -0.01 0.01 0.01 -0.02 -0.04 0.03 + 14 1 -0.01 0.06 -0.02 0.00 -0.15 0.05 -0.02 0.03 0.03 + 15 1 -0.07 0.00 0.01 0.10 -0.02 0.03 0.01 0.07 -0.07 + 16 6 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 + 17 1 -0.04 0.07 0.02 0.02 -0.02 0.03 0.00 0.02 0.05 + 18 1 -0.03 0.01 0.03 -0.01 0.01 -0.00 -0.02 -0.01 0.02 + 19 6 -0.01 0.01 -0.01 0.02 0.00 -0.02 0.01 0.00 -0.01 + 20 1 -0.01 0.01 0.01 -0.03 -0.04 0.05 -0.02 -0.03 0.00 + 21 6 -0.02 -0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 + 22 6 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.00 + 23 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 + 24 6 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 + 25 6 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 + 26 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 + 27 1 -0.07 0.00 0.03 0.04 0.00 -0.02 -0.03 -0.01 0.01 + 28 1 -0.04 -0.07 0.01 0.02 0.04 -0.00 -0.03 -0.05 0.01 + 29 1 0.03 -0.09 -0.03 -0.03 0.06 0.02 0.02 -0.05 -0.02 + 30 1 0.07 -0.01 -0.04 -0.05 0.01 0.03 0.03 -0.01 -0.02 + 31 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.04 0.00 + 32 1 -0.01 -0.02 0.02 -0.04 -0.01 0.05 -0.01 -0.02 0.03 + 33 6 0.02 -0.11 0.02 -0.03 -0.12 0.02 -0.05 0.06 0.01 + 34 1 -0.17 0.30 -0.25 0.09 0.41 -0.35 0.56 -0.15 0.12 + 35 1 -0.10 0.30 -0.06 -0.07 0.45 0.08 0.01 0.21 0.12 + 36 1 0.12 0.37 0.14 0.20 0.48 0.05 0.07 -0.33 -0.37 + 37 1 0.16 -0.51 0.01 -0.10 0.03 0.04 0.01 -0.36 0.07 + 76 77 78 + A A A + Frequencies -- 1468.2672 1480.3931 1490.7651 + Red. masses -- 1.0557 1.0935 1.1171 + Frc consts -- 1.3409 1.4120 1.4627 + IR Inten -- 7.1288 11.8421 10.6109 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 + 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 3 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 5 1 0.01 0.02 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 + 6 1 -0.00 -0.00 0.01 -0.01 0.02 0.01 0.01 0.01 -0.02 + 7 7 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.01 + 8 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 + 9 6 -0.02 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.00 + 10 1 0.02 -0.00 0.04 -0.00 0.00 -0.00 -0.00 0.02 -0.00 + 11 8 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 + 12 7 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 + 13 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.03 0.00 0.01 + 14 1 -0.00 0.01 -0.00 -0.03 0.02 0.06 0.13 -0.16 -0.25 + 15 1 -0.01 -0.01 0.00 -0.06 -0.00 -0.01 0.34 0.04 -0.00 + 16 6 0.00 0.00 0.00 -0.00 0.01 -0.03 0.00 0.04 -0.07 + 17 1 -0.00 0.00 -0.01 0.16 -0.02 0.25 0.29 0.00 0.47 + 18 1 0.00 0.00 -0.00 -0.17 -0.18 0.18 -0.28 -0.38 0.32 + 19 6 -0.00 -0.00 0.00 0.00 -0.07 -0.03 -0.00 0.03 0.01 + 20 1 0.00 0.01 0.00 0.32 0.39 0.37 -0.11 -0.13 -0.15 + 21 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.01 + 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 + 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 + 24 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 + 25 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 + 26 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 + 27 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 + 28 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.00 + 29 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.03 -0.06 -0.02 + 30 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.01 -0.02 + 31 1 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 + 32 1 -0.00 0.00 -0.00 -0.35 0.53 -0.02 0.11 -0.20 0.02 + 33 6 -0.02 -0.01 -0.05 -0.00 -0.00 0.00 0.01 0.01 -0.00 + 34 1 0.31 0.23 -0.22 0.01 -0.00 0.00 -0.08 0.02 -0.01 + 35 1 0.37 0.05 0.60 -0.00 0.01 -0.00 0.02 -0.08 -0.00 + 36 1 -0.37 -0.19 0.36 0.01 -0.01 -0.01 -0.03 0.04 0.07 + 37 1 0.01 0.03 -0.00 0.00 0.01 -0.00 -0.01 0.04 -0.00 + 79 80 81 + A A A + Frequencies -- 1496.1191 1498.2480 1507.0120 + Red. masses -- 1.7810 1.7453 1.1398 + Frc consts -- 2.3488 2.3082 1.5251 + IR Inten -- 48.2989 92.2095 18.3701 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.01 -0.01 -0.00 0.02 0.01 0.01 -0.00 -0.01 + 2 6 -0.00 0.00 0.03 0.00 -0.01 -0.06 -0.00 0.00 0.02 + 3 8 0.01 -0.00 -0.01 -0.02 0.01 0.01 0.01 -0.00 -0.00 + 4 8 -0.01 0.00 -0.01 0.02 -0.01 0.03 -0.01 0.00 -0.01 + 5 1 0.01 0.10 0.07 -0.00 -0.16 -0.19 -0.02 0.06 0.09 + 6 1 -0.01 0.01 0.01 -0.00 -0.01 0.03 -0.01 -0.00 0.01 + 7 7 -0.01 -0.08 0.02 -0.01 -0.09 0.03 -0.02 0.00 0.01 + 8 6 0.02 0.05 -0.02 0.03 0.06 -0.02 0.01 -0.00 -0.00 + 9 6 -0.04 0.05 0.01 -0.05 0.07 0.01 -0.00 0.01 0.00 + 10 1 0.01 -0.12 0.02 0.02 -0.16 0.02 0.00 -0.02 0.00 + 11 8 0.01 0.01 -0.00 -0.00 0.04 0.00 -0.00 -0.02 -0.00 + 12 7 -0.02 -0.00 0.00 -0.00 -0.05 0.00 0.01 0.02 -0.00 + 13 6 0.01 0.01 -0.01 -0.01 0.02 -0.00 -0.06 0.03 0.02 + 14 1 -0.01 0.02 0.00 0.05 -0.05 -0.10 0.24 -0.34 -0.46 + 15 1 -0.04 -0.02 0.01 0.09 -0.01 0.04 0.61 0.04 0.07 + 16 6 0.00 0.01 -0.03 0.01 0.00 0.00 -0.00 -0.02 0.03 + 17 1 0.10 0.01 0.16 -0.02 0.00 -0.03 -0.14 0.00 -0.21 + 18 1 -0.10 -0.13 0.12 0.02 0.01 -0.01 0.14 0.16 -0.15 + 19 6 -0.01 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.02 -0.01 + 20 1 -0.06 -0.06 -0.08 0.01 0.02 -0.00 0.10 0.11 0.11 + 21 6 0.03 -0.09 -0.03 -0.02 0.08 0.02 0.00 -0.01 -0.00 + 22 6 0.05 0.06 -0.02 -0.04 -0.05 0.02 0.01 0.01 -0.00 + 23 6 -0.08 -0.03 0.04 0.06 0.02 -0.03 -0.02 -0.01 0.01 + 24 6 0.03 -0.09 -0.03 -0.03 0.07 0.02 0.01 -0.01 -0.01 + 25 6 0.08 0.05 -0.03 -0.06 -0.04 0.02 0.01 0.01 -0.00 + 26 6 -0.06 0.01 0.03 0.05 -0.01 -0.03 -0.01 -0.00 0.01 + 27 1 -0.12 0.08 0.07 0.11 -0.06 -0.06 -0.01 0.02 0.01 + 28 1 0.06 0.22 -0.00 -0.05 -0.18 0.00 0.02 0.05 -0.00 + 29 1 -0.16 0.36 0.12 0.12 -0.28 -0.10 -0.02 0.06 0.02 + 30 1 -0.23 0.08 0.13 0.17 -0.06 -0.10 -0.02 0.01 0.01 + 31 1 -0.01 0.12 0.02 0.01 -0.09 -0.02 0.01 0.03 0.00 + 32 1 0.06 -0.10 0.01 0.00 0.01 -0.01 -0.11 0.15 0.00 + 33 6 -0.02 -0.03 0.02 -0.02 -0.04 0.02 -0.00 -0.00 0.00 + 34 1 0.39 -0.09 0.03 0.44 -0.12 0.05 0.02 -0.01 0.01 + 35 1 -0.07 0.37 0.02 -0.09 0.44 0.01 -0.00 0.02 0.00 + 36 1 0.14 -0.20 -0.29 0.17 -0.23 -0.34 0.00 -0.02 -0.02 + 37 1 0.05 -0.04 -0.02 0.06 -0.03 -0.03 -0.00 0.03 -0.00 + 82 83 84 + A A A + Frequencies -- 1525.7930 1559.3151 1630.8337 + Red. masses -- 2.2199 2.5465 1.7402 + Frc consts -- 3.0449 3.6480 2.7269 + IR Inten -- 113.2476 910.1591 132.0758 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.02 0.01 0.01 -0.03 0.00 0.00 0.00 + 2 6 0.01 -0.01 -0.08 -0.08 0.05 0.18 -0.02 0.00 0.02 + 3 8 -0.03 0.02 0.02 0.09 -0.05 -0.04 0.01 -0.00 -0.01 + 4 8 0.03 -0.01 0.04 -0.06 0.03 -0.08 -0.01 -0.01 -0.01 + 5 1 0.17 0.01 -0.27 -0.55 -0.20 0.59 0.38 0.81 0.02 + 6 1 -0.00 0.01 0.01 -0.00 -0.03 -0.01 0.02 -0.03 -0.02 + 7 7 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.04 -0.01 + 8 6 -0.01 0.01 -0.00 0.03 -0.05 -0.00 0.04 -0.09 0.00 + 9 6 0.00 -0.02 -0.00 -0.02 0.06 0.01 -0.03 0.07 0.01 + 10 1 -0.01 0.04 0.01 0.02 -0.13 -0.01 0.02 -0.12 0.01 + 11 8 0.01 0.03 -0.00 -0.03 0.00 0.01 0.01 -0.03 -0.01 + 12 7 -0.01 -0.01 0.01 0.14 0.00 -0.07 -0.04 -0.03 0.01 + 13 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.00 + 14 1 0.04 -0.03 -0.07 -0.03 0.03 0.08 -0.01 0.00 0.04 + 15 1 0.08 0.02 -0.00 -0.09 -0.03 0.00 -0.02 -0.01 -0.00 + 16 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 17 1 -0.01 0.00 -0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 + 18 1 0.01 0.01 -0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 + 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 20 1 0.01 0.01 -0.00 -0.02 -0.02 0.01 -0.01 -0.01 -0.00 + 21 6 -0.11 -0.06 0.04 -0.09 -0.02 0.04 0.04 -0.06 -0.03 + 22 6 0.10 -0.05 -0.06 -0.00 -0.03 -0.00 -0.07 0.03 0.04 + 23 6 0.04 0.14 -0.00 0.04 0.04 -0.02 0.03 -0.05 -0.02 + 24 6 -0.08 -0.05 0.03 -0.05 0.03 0.03 -0.05 0.11 0.04 + 25 6 0.11 -0.04 -0.06 0.04 -0.04 -0.02 0.05 -0.05 -0.03 + 26 6 0.03 0.12 0.00 0.03 0.06 -0.01 0.00 0.07 0.01 + 27 1 -0.38 -0.03 0.19 -0.06 -0.03 0.02 0.11 0.02 -0.05 + 28 1 -0.27 -0.34 0.09 -0.07 -0.16 0.01 0.06 -0.02 -0.03 + 29 1 -0.10 -0.04 0.05 0.02 -0.14 -0.03 0.06 -0.16 -0.05 + 30 1 -0.39 -0.02 0.20 -0.10 -0.04 0.04 -0.07 -0.06 0.03 + 31 1 -0.26 -0.33 0.09 -0.11 -0.17 0.03 -0.09 -0.07 0.04 + 32 1 -0.00 0.01 -0.01 -0.00 -0.01 0.02 0.00 -0.01 0.00 + 33 6 0.00 0.01 -0.00 -0.00 -0.02 0.00 0.00 -0.01 0.00 + 34 1 -0.04 0.00 0.00 0.06 -0.03 0.00 0.02 -0.03 0.01 + 35 1 0.01 -0.04 -0.00 -0.02 0.08 -0.00 -0.01 0.05 -0.00 + 36 1 -0.01 0.01 0.02 0.03 -0.03 -0.05 0.01 -0.02 -0.02 + 37 1 0.01 -0.04 0.00 -0.03 0.16 -0.01 -0.03 0.16 -0.01 + 85 86 87 + A A A + Frequencies -- 1659.0393 1664.9592 1703.3989 + Red. masses -- 4.4370 5.9153 3.1858 + Frc consts -- 7.1954 9.6613 5.4463 + IR Inten -- 212.8907 35.1898 859.9363 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 + 2 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.21 0.10 0.03 + 3 8 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.12 -0.06 -0.03 + 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 0.01 + 5 1 -0.26 -0.38 0.10 -0.04 -0.08 -0.01 0.24 0.79 0.13 + 6 1 -0.04 0.06 0.04 -0.02 0.03 0.02 -0.06 0.04 0.09 + 7 7 0.02 -0.10 0.01 0.01 -0.05 0.01 0.01 -0.07 0.01 + 8 6 -0.10 0.24 -0.01 -0.04 0.10 -0.00 -0.06 0.16 -0.00 + 9 6 0.09 -0.17 -0.01 0.04 -0.07 -0.00 0.06 -0.10 -0.00 + 10 1 -0.03 0.28 -0.03 -0.02 0.12 -0.02 -0.02 0.16 -0.03 + 11 8 0.01 0.05 0.01 0.01 0.07 0.00 0.01 0.05 0.00 + 12 7 -0.01 -0.01 -0.00 -0.01 -0.06 -0.00 -0.01 -0.14 -0.02 + 13 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 + 14 1 0.02 -0.02 -0.08 0.01 0.00 -0.04 -0.00 0.00 -0.02 + 15 1 0.05 0.01 0.02 0.02 0.00 0.01 0.00 -0.00 0.01 + 16 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 17 1 -0.02 0.03 -0.01 -0.01 0.01 -0.00 -0.01 0.02 0.00 + 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 20 1 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 + 21 6 0.14 -0.14 -0.09 -0.08 -0.18 0.02 -0.04 0.13 0.04 + 22 6 -0.18 0.05 0.10 0.19 0.11 -0.08 0.03 -0.05 -0.02 + 23 6 0.08 -0.04 -0.05 -0.18 -0.26 0.06 0.01 0.06 0.00 + 24 6 -0.11 0.14 0.07 0.06 0.17 -0.01 0.02 -0.07 -0.02 + 25 6 0.17 -0.05 -0.09 -0.21 -0.11 0.09 -0.03 0.03 0.02 + 26 6 -0.08 0.04 0.05 0.21 0.27 -0.07 0.01 -0.06 -0.01 + 27 1 0.23 0.03 -0.11 -0.18 0.14 0.11 -0.02 -0.06 0.00 + 28 1 0.08 -0.07 -0.05 0.17 0.32 -0.05 -0.06 -0.05 0.03 + 29 1 0.03 -0.22 -0.04 0.18 -0.07 -0.10 -0.03 0.06 0.02 + 30 1 -0.21 -0.03 0.10 0.20 -0.16 -0.12 0.05 0.03 -0.02 + 31 1 -0.07 0.10 0.04 -0.18 -0.37 0.04 0.04 -0.01 -0.02 + 32 1 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 + 33 6 -0.00 0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.02 0.00 + 34 1 -0.04 0.08 -0.03 -0.02 0.03 -0.01 -0.02 0.05 -0.02 + 35 1 0.02 -0.09 0.01 0.01 -0.04 0.00 0.00 -0.04 0.00 + 36 1 -0.01 0.07 0.03 -0.00 0.03 0.02 0.01 0.05 0.01 + 37 1 0.07 -0.38 0.02 0.03 -0.16 0.01 0.04 -0.22 0.01 + 88 89 90 + A A A + Frequencies -- 1785.5628 3052.3844 3070.9712 + Red. masses -- 3.3712 1.0366 1.0713 + Frc consts -- 6.3327 5.6906 5.9526 + IR Inten -- 223.3129 32.0143 8.2238 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.01 0.01 + 2 6 0.30 -0.14 0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 3 8 -0.15 0.07 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 + 4 8 -0.08 0.03 -0.07 -0.00 0.00 0.00 0.00 0.00 0.00 + 5 1 -0.35 0.73 0.34 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 6 1 0.06 -0.02 -0.12 0.01 0.00 0.00 -0.22 -0.06 -0.11 + 7 7 -0.00 -0.04 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 + 8 6 -0.03 0.09 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 9 6 0.04 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 10 1 -0.00 0.06 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 + 11 8 -0.00 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 12 7 0.06 -0.10 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 14 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.00 0.01 + 15 1 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 + 16 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 + 17 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 + 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.15 -0.04 -0.16 + 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.04 -0.04 + 20 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.19 0.16 -0.06 + 21 6 -0.04 0.06 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 22 6 0.01 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 + 23 6 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 24 6 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 25 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 26 6 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 + 27 1 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 28 1 -0.02 -0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 + 29 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 30 1 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 31 1 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 32 1 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.60 0.36 0.57 + 33 6 -0.00 0.01 0.00 -0.01 0.05 -0.01 -0.00 0.00 -0.00 + 34 1 -0.00 0.02 -0.01 -0.03 -0.33 -0.49 -0.00 -0.00 -0.00 + 35 1 -0.00 -0.01 0.00 -0.39 -0.05 0.24 -0.00 -0.00 0.00 + 36 1 0.01 0.03 -0.00 0.51 -0.21 0.37 0.00 -0.00 0.00 + 37 1 0.01 -0.08 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 + 91 92 93 + A A A + Frequencies -- 3085.6755 3088.5366 3093.2833 + Red. masses -- 1.0623 1.0627 1.0813 + Frc consts -- 5.9596 5.9726 6.0961 + IR Inten -- 23.5825 10.3809 40.6491 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.00 -0.01 0.02 0.00 0.01 -0.07 -0.02 -0.03 + 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 3 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 5 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 6 1 0.14 0.04 0.07 -0.20 -0.05 -0.10 0.79 0.22 0.41 + 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 10 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 + 11 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 12 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 13 6 -0.06 0.02 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 + 14 1 0.69 0.13 0.32 0.27 0.05 0.13 -0.05 -0.01 -0.02 + 15 1 0.02 -0.31 -0.33 0.02 -0.22 -0.24 0.00 -0.01 -0.01 + 16 6 0.01 -0.00 0.03 -0.02 0.01 -0.06 -0.00 0.00 -0.01 + 17 1 0.08 0.08 -0.04 -0.28 -0.26 0.13 -0.08 -0.07 0.04 + 18 1 -0.25 -0.07 -0.27 0.50 0.14 0.54 0.13 0.04 0.14 + 19 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 + 20 1 0.03 -0.03 0.01 -0.05 0.05 -0.02 -0.13 0.11 -0.03 + 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 24 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 25 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 28 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 29 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 31 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 32 1 -0.04 -0.02 -0.04 0.07 0.04 0.07 0.18 0.11 0.17 + 33 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 34 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 35 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 36 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 37 1 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 + 94 95 96 + A A A + Frequencies -- 3109.4185 3133.7920 3142.2722 + Red. masses -- 1.1002 1.1041 1.1021 + Frc consts -- 6.2671 6.3884 6.4114 + IR Inten -- 6.2822 10.4923 14.2395 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 3 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 6 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 + 7 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 8 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 9 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 + 10 1 0.01 0.00 -0.00 0.03 0.01 -0.02 -0.10 -0.03 0.06 + 11 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 12 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 13 6 0.00 0.00 0.00 -0.03 -0.05 -0.07 -0.00 -0.00 -0.00 + 14 1 -0.00 -0.00 -0.00 0.45 0.07 0.20 0.01 0.00 0.00 + 15 1 0.00 -0.00 -0.00 -0.06 0.55 0.58 -0.00 0.01 0.01 + 16 6 -0.00 -0.00 -0.00 0.02 0.02 -0.01 0.00 0.00 -0.00 + 17 1 0.00 0.00 -0.00 -0.21 -0.20 0.11 -0.01 -0.01 0.00 + 18 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 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-0.23 0.37 -0.00 0.00 -0.00 0.22 -0.09 0.18 + 37 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 97 98 99 + A A A + Frequencies -- 3152.5783 3165.2497 3186.1825 + Red. masses -- 1.1032 1.0988 1.0930 + Frc consts -- 6.4601 6.4860 6.5373 + IR Inten -- 12.6606 21.1433 7.4438 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 + 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 3 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 4 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 5 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 6 1 -0.01 -0.00 -0.01 0.06 0.02 0.03 0.00 -0.00 0.00 + 7 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 8 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.02 0.04 + 9 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.01 + 10 1 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.19 -0.05 0.12 + 11 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 12 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 13 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 14 1 0.19 0.03 0.08 0.02 0.00 0.01 -0.01 -0.00 -0.00 + 15 1 -0.02 0.13 0.14 -0.00 0.03 0.03 -0.00 0.01 0.01 + 16 6 -0.07 -0.05 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 + 17 1 0.57 0.54 -0.29 0.07 0.07 -0.04 0.00 0.00 -0.00 + 18 1 0.27 0.07 0.31 0.09 0.02 0.10 0.00 0.00 0.00 + 19 6 0.01 -0.01 0.00 -0.07 0.04 -0.03 0.00 -0.00 0.00 + 20 1 -0.13 0.12 -0.03 0.67 -0.63 0.17 -0.00 0.00 0.00 + 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 22 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 24 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 26 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 27 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 28 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 29 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 31 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 + 32 1 0.02 0.01 0.02 0.19 0.12 0.18 -0.00 -0.00 -0.00 + 33 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 + 35 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 + 36 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 + 37 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.80 0.22 -0.50 + 100 101 102 + A A A + Frequencies -- 3201.6262 3205.8951 3212.7431 + Red. masses -- 1.0873 1.0888 1.0891 + Frc consts -- 6.5668 6.5935 6.6230 + IR Inten -- 11.5026 1.6240 1.4017 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 + 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 3 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 4 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 5 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 6 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 7 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 8 6 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 9 6 -0.07 -0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 10 1 0.78 0.22 -0.51 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 11 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 12 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 14 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 15 1 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 19 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 20 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 21 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 22 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 + 23 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.04 -0.03 -0.02 + 24 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.04 -0.02 0.02 + 25 6 0.00 0.00 0.00 -0.00 -0.04 -0.00 0.00 0.01 -0.00 + 26 6 -0.00 0.00 0.00 -0.05 0.04 0.03 -0.03 0.02 0.02 + 27 1 0.00 0.02 0.00 0.01 0.07 0.00 -0.02 -0.17 -0.01 + 28 1 0.00 -0.00 -0.00 0.14 -0.11 -0.09 -0.47 0.34 0.28 + 29 1 0.00 0.00 -0.00 -0.23 -0.13 0.10 0.47 0.26 -0.21 + 30 1 -0.00 -0.00 -0.00 0.04 0.45 0.04 -0.02 -0.13 -0.01 + 31 1 0.00 -0.00 -0.00 0.60 -0.43 -0.36 0.32 -0.23 -0.19 + 32 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 + 33 6 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 34 1 -0.00 -0.03 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 35 1 0.08 0.02 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 36 1 0.02 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 37 1 0.19 0.05 -0.12 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 103 104 105 + A A A + Frequencies -- 3221.6946 3231.3347 3238.6356 + Red. masses -- 1.0928 1.0966 1.0953 + Frc consts -- 6.6825 6.7463 6.7687 + IR Inten -- 5.9312 8.3389 4.2252 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 3 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 5 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 6 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 8 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 9 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 10 1 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.02 -0.00 0.01 + 11 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 12 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 15 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 20 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 21 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 22 6 0.00 0.02 0.00 -0.00 -0.03 -0.00 -0.01 -0.08 -0.00 + 23 6 0.04 -0.03 -0.02 -0.01 0.01 0.01 0.03 -0.02 -0.02 + 24 6 0.02 0.02 -0.01 -0.05 -0.02 0.02 0.02 0.01 -0.01 + 25 6 -0.01 -0.05 -0.00 -0.00 -0.05 -0.01 0.00 0.01 0.00 + 26 6 0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 + 27 1 -0.02 -0.25 -0.02 0.03 0.35 0.02 0.08 0.87 0.06 + 28 1 -0.42 0.31 0.25 0.16 -0.12 -0.09 -0.28 0.21 0.17 + 29 1 -0.28 -0.16 0.12 0.52 0.29 -0.23 -0.18 -0.10 0.08 + 30 1 0.06 0.61 0.05 0.06 0.61 0.05 -0.01 -0.13 -0.01 + 31 1 -0.22 0.15 0.13 -0.15 0.10 0.09 0.01 -0.01 -0.01 + 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 33 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 34 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 36 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 37 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 8 and mass 15.99491 + Atom 4 has atomic number 8 and mass 15.99491 + Atom 5 has atomic number 1 and mass 1.00783 + Atom 6 has atomic number 1 and mass 1.00783 + Atom 7 has atomic number 7 and mass 14.00307 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 6 and mass 12.00000 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 8 and mass 15.99491 + Atom 12 has atomic number 7 and mass 14.00307 + Atom 13 has atomic number 6 and mass 12.00000 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 1 and mass 1.00783 + Atom 16 has atomic number 6 and mass 12.00000 + Atom 17 has atomic number 1 and mass 1.00783 + Atom 18 has atomic number 1 and mass 1.00783 + Atom 19 has atomic number 6 and mass 12.00000 + Atom 20 has atomic number 1 and mass 1.00783 + Atom 21 has atomic number 6 and mass 12.00000 + Atom 22 has atomic number 6 and mass 12.00000 + Atom 23 has atomic number 6 and mass 12.00000 + Atom 24 has atomic number 6 and mass 12.00000 + Atom 25 has atomic number 6 and mass 12.00000 + Atom 26 has atomic number 6 and mass 12.00000 + Atom 27 has atomic number 1 and mass 1.00783 + Atom 28 has atomic number 1 and mass 1.00783 + Atom 29 has atomic number 1 and mass 1.00783 + Atom 30 has atomic number 1 and mass 1.00783 + Atom 31 has atomic number 1 and mass 1.00783 + Atom 32 has atomic number 1 and mass 1.00783 + Atom 33 has atomic number 6 and mass 12.00000 + Atom 34 has atomic number 1 and mass 1.00783 + Atom 35 has atomic number 1 and mass 1.00783 + Atom 36 has atomic number 1 and mass 1.00783 + Atom 37 has atomic number 1 and mass 1.00783 + Molecular mass: 262.13174 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 3670.252685453.605026691.23026 + X 0.99975 0.02058 0.00845 + Y -0.02048 0.99972 -0.01161 + Z -0.00868 0.01144 0.99990 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.02360 0.01588 0.01294 + Rotational constants (GHZ): 0.49172 0.33093 0.26972 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 799292.2 (Joules/Mol) + 191.03542 (Kcal/Mol) + Warning -- explicit consideration of 26 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 54.59 62.44 88.71 105.48 134.29 + (Kelvin) 173.89 214.49 224.62 250.87 258.13 + 317.69 338.50 375.23 394.45 429.56 + 487.65 517.78 554.68 575.62 605.31 + 647.84 683.68 721.92 734.76 841.31 + 850.56 898.96 990.25 1026.66 1057.08 + 1104.88 1139.90 1144.95 1203.77 1248.74 + 1257.79 1283.53 1322.32 1346.38 1381.29 + 1382.10 1395.28 1419.60 1442.22 1463.69 + 1472.05 1492.20 1501.30 1513.85 1515.76 + 1537.42 1601.23 1624.80 1629.68 1686.65 + 1705.53 1711.57 1735.74 1751.98 1825.07 + 1833.90 1843.89 1862.66 1907.64 1916.20 + 1929.19 1933.88 1948.43 1951.91 1969.61 + 1994.15 2026.56 2039.00 2091.57 2112.51 + 2129.96 2144.88 2152.58 2155.64 2168.25 + 2195.28 2243.51 2346.41 2386.99 2395.50 + 2450.81 2569.03 4391.70 4418.44 4439.60 + 4443.72 4450.54 4473.76 4508.83 4521.03 + 4535.86 4554.09 4584.21 4606.43 4612.57 + 4622.42 4635.30 4649.17 4659.67 + + Zero-point correction= 0.304434 (Hartree/Particle) + Thermal correction to Energy= 0.321629 + Thermal correction to Enthalpy= 0.322573 + Thermal correction to Gibbs Free Energy= 0.259094 + Sum of electronic and zero-point Energies= -879.100010 + Sum of electronic and thermal Energies= -879.082816 + Sum of electronic and thermal Enthalpies= -879.081872 + Sum of electronic and thermal Free Energies= -879.145350 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 201.825 66.263 133.602 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 42.591 + Rotational 0.889 2.981 33.260 + Vibrational 200.048 60.302 57.752 + Vibration 1 0.594 1.982 5.364 + Vibration 2 0.595 1.980 5.098 + Vibration 3 0.597 1.973 4.403 + Vibration 4 0.599 1.967 4.062 + Vibration 5 0.602 1.954 3.589 + Vibration 6 0.609 1.932 3.087 + Vibration 7 0.618 1.904 2.684 + Vibration 8 0.620 1.896 2.596 + Vibration 9 0.627 1.874 2.388 + Vibration 10 0.629 1.868 2.335 + Vibration 11 0.648 1.809 1.952 + Vibration 12 0.655 1.787 1.838 + Vibration 13 0.669 1.744 1.656 + Vibration 14 0.676 1.721 1.570 + Vibration 15 0.692 1.676 1.425 + Vibration 16 0.719 1.598 1.217 + Vibration 17 0.734 1.555 1.123 + Vibration 18 0.754 1.501 1.017 + Vibration 19 0.766 1.470 0.962 + Vibration 20 0.783 1.425 0.890 + Vibration 21 0.809 1.360 0.795 + Vibration 22 0.832 1.305 0.723 + Vibration 23 0.857 1.246 0.654 + Vibration 24 0.866 1.226 0.632 + Vibration 25 0.942 1.064 0.477 + Vibration 26 0.949 1.051 0.465 + Q Log10(Q) Ln(Q) + Total Bot 0.668425-119 -119.174947 -274.410457 + Total V=0 0.716139D+21 20.854997 48.020406 + Vib (Bot) 0.967233-134 -134.014469 -308.579718 + Vib (Bot) 1 0.545376D+01 0.736696 1.696305 + Vib (Bot) 2 0.476617D+01 0.678170 1.561543 + Vib (Bot) 3 0.334860D+01 0.524863 1.208543 + Vib (Bot) 4 0.281204D+01 0.449021 1.033910 + Vib (Bot) 5 0.220161D+01 0.342741 0.789189 + Vib (Bot) 6 0.169055D+01 0.228029 0.525057 + Vib (Bot) 7 0.136051D+01 0.133702 0.307861 + Vib (Bot) 8 0.129647D+01 0.112762 0.259643 + Vib (Bot) 9 0.115410D+01 0.062245 0.143324 + Vib (Bot) 10 0.111973D+01 0.049111 0.113083 + Vib (Bot) 11 0.895515D+00 -0.047927 -0.110356 + Vib (Bot) 12 0.835200D+00 -0.078209 -0.180084 + Vib (Bot) 13 0.744457D+00 -0.128161 -0.295101 + Vib (Bot) 14 0.703418D+00 -0.152786 -0.351804 + Vib (Bot) 15 0.637505D+00 -0.195516 -0.450193 + Vib (Bot) 16 0.548212D+00 -0.261051 -0.601093 + Vib (Bot) 17 0.509362D+00 -0.292974 -0.674597 + Vib (Bot) 18 0.467169D+00 -0.330526 -0.761064 + Vib (Bot) 19 0.445485D+00 -0.351167 -0.808592 + Vib (Bot) 20 0.417136D+00 -0.379723 -0.874343 + Vib (Bot) 21 0.380772D+00 -0.419335 -0.965554 + Vib (Bot) 22 0.353412D+00 -0.451719 -1.040121 + Vib (Bot) 23 0.327042D+00 -0.485397 -1.117667 + Vib (Bot) 24 0.318768D+00 -0.496525 -1.143292 + Vib (Bot) 25 0.259362D+00 -0.586094 -1.349532 + Vib (Bot) 26 0.254876D+00 -0.593671 -1.366978 + Vib (V=0) 0.103628D+07 6.015476 13.851145 + Vib (V=0) 1 0.597663D+01 0.776456 1.787857 + Vib (V=0) 2 0.529233D+01 0.723647 1.666258 + Vib (V=0) 3 0.388572D+01 0.589472 1.357309 + Vib (V=0) 4 0.335615D+01 0.525841 1.210793 + Vib (V=0) 5 0.275767D+01 0.440543 1.014387 + Vib (V=0) 6 0.226295D+01 0.354674 0.816667 + Vib (V=0) 7 0.194948D+01 0.289919 0.667563 + Vib (V=0) 8 0.188954D+01 0.276357 0.636335 + Vib (V=0) 9 0.175776D+01 0.244959 0.564039 + Vib (V=0) 10 0.172629D+01 0.237113 0.545974 + Vib (V=0) 11 0.152564D+01 0.183453 0.422417 + Vib (V=0) 12 0.147343D+01 0.168328 0.387591 + Vib (V=0) 13 0.139678D+01 0.145128 0.334170 + Vib (V=0) 14 0.136302D+01 0.134501 0.309700 + Vib (V=0) 15 0.131019D+01 0.117335 0.270174 + Vib (V=0) 16 0.124198D+01 0.094115 0.216708 + Vib (V=0) 17 0.121376D+01 0.084132 0.193721 + Vib (V=0) 18 0.118429D+01 0.073456 0.169140 + Vib (V=0) 19 0.116967D+01 0.068063 0.156721 + Vib (V=0) 20 0.115115D+01 0.061134 0.140765 + Vib (V=0) 21 0.112848D+01 0.052494 0.120872 + Vib (V=0) 22 0.111229D+01 0.046218 0.106422 + Vib (V=0) 23 0.109746D+01 0.040388 0.092997 + Vib (V=0) 24 0.109297D+01 0.038608 0.088898 + Vib (V=0) 25 0.106327D+01 0.026642 0.061345 + Vib (V=0) 26 0.106121D+01 0.025803 0.059414 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.166814D+09 8.222233 18.932392 + Rotational 0.414275D+07 6.617288 15.236870 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000003619 -0.000007314 0.000012030 + 2 6 0.000001087 0.000002816 0.000008988 + 3 8 0.000001534 -0.000004954 0.000008253 + 4 8 0.000004092 -0.000008908 -0.000001964 + 5 1 0.000010094 -0.000009166 -0.000003141 + 6 1 -0.000000067 -0.000001374 0.000006323 + 7 7 -0.000005411 -0.000006401 0.000002495 + 8 6 -0.000003411 0.000014016 0.000001994 + 9 6 0.000012017 -0.000005505 -0.000005439 + 10 1 -0.000000057 -0.000000099 -0.000005276 + 11 8 0.000005557 -0.000026906 0.000001883 + 12 7 -0.000003520 0.000022295 0.000001308 + 13 6 -0.000002618 0.000004198 0.000001299 + 14 1 -0.000000384 0.000002010 0.000002933 + 15 1 -0.000003733 0.000002659 -0.000000170 + 16 6 -0.000002360 0.000001898 0.000007616 + 17 1 -0.000006274 0.000002272 0.000003773 + 18 1 -0.000006340 0.000002493 0.000006227 + 19 6 -0.000004399 0.000000123 0.000002859 + 20 1 -0.000004158 -0.000001730 0.000009250 + 21 6 -0.000000869 0.000002819 -0.000005770 + 22 6 0.000001240 0.000002308 -0.000005546 + 23 6 -0.000000967 0.000002962 -0.000006542 + 24 6 -0.000001485 0.000003968 -0.000004366 + 25 6 0.000000562 0.000001552 -0.000002400 + 26 6 0.000000438 -0.000001413 -0.000001658 + 27 1 0.000001888 0.000001373 -0.000006845 + 28 1 -0.000001015 0.000004918 -0.000008980 + 29 1 -0.000003196 0.000004795 -0.000005588 + 30 1 -0.000001833 0.000001860 -0.000000348 + 31 1 0.000001085 -0.000001026 0.000001442 + 32 1 -0.000001120 -0.000001186 0.000005633 + 33 6 0.000003052 -0.000001604 -0.000006224 + 34 1 0.000002914 0.000000720 -0.000005335 + 35 1 0.000004562 -0.000002436 -0.000003559 + 36 1 0.000004220 -0.000000376 -0.000006484 + 37 1 0.000002495 -0.000001658 0.000001330 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000026906 RMS 0.000005677 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000024626 RMS 0.000003251 + Search for a saddle point. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- -0.05348 0.00119 0.00169 0.00205 0.00390 + Eigenvalues --- 0.00693 0.01095 0.01496 0.01729 0.01796 + Eigenvalues --- 0.01814 0.01927 0.02113 0.02232 0.02265 + Eigenvalues --- 0.02412 0.02493 0.02708 0.02906 0.02943 + Eigenvalues --- 0.02946 0.03279 0.03584 0.04000 0.04046 + Eigenvalues --- 0.04284 0.04469 0.04575 0.04719 0.05112 + Eigenvalues --- 0.05427 0.05543 0.05641 0.05888 0.06055 + Eigenvalues --- 0.06173 0.06520 0.07028 0.07371 0.09012 + Eigenvalues --- 0.09648 0.09873 0.10611 0.10837 0.11136 + Eigenvalues --- 0.11393 0.11974 0.12204 0.12344 0.12411 + Eigenvalues --- 0.13461 0.14267 0.14733 0.15256 0.16538 + Eigenvalues --- 0.17742 0.18412 0.18948 0.19170 0.20091 + Eigenvalues --- 0.21471 0.21956 0.22023 0.22561 0.23354 + Eigenvalues --- 0.25478 0.25604 0.25714 0.28576 0.28930 + Eigenvalues --- 0.29537 0.30707 0.31277 0.33141 0.33668 + Eigenvalues --- 0.33702 0.33882 0.34021 0.34072 0.34481 + Eigenvalues --- 0.34527 0.35001 0.35209 0.35364 0.35437 + Eigenvalues --- 0.35947 0.36301 0.36396 0.36515 0.36604 + Eigenvalues --- 0.36712 0.37555 0.41684 0.42793 0.43947 + Eigenvalues --- 0.46736 0.47745 0.48625 0.52913 0.54851 + Eigenvalues --- 0.58030 0.63375 0.82606 1.24245 3.64459 + Eigenvectors required to have negative eigenvalues: + R7 R8 D26 R15 D24 + 1 -0.55929 0.34322 0.24523 -0.23775 0.19747 + D39 R11 R9 D36 D41 + 1 0.19083 -0.17572 0.16678 -0.16390 -0.13002 + Angle between quadratic step and forces= 84.34 degrees. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00025052 RMS(Int)= 0.00000003 + Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91264 0.00000 0.00000 0.00001 0.00001 2.91265 + R2 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 + R3 2.78001 0.00000 0.00000 -0.00001 -0.00001 2.78000 + R4 2.89127 -0.00000 0.00000 -0.00003 -0.00003 2.89125 + R5 2.31544 -0.00000 0.00000 0.00000 0.00000 2.31544 + R6 2.40653 0.00000 0.00000 0.00000 0.00000 2.40653 + R7 2.55563 -0.00000 0.00000 0.00009 0.00009 2.55572 + R8 2.17443 0.00001 0.00000 -0.00001 -0.00001 2.17443 + R9 2.51314 0.00001 0.00000 -0.00002 -0.00002 2.51312 + R10 2.78564 0.00000 0.00000 0.00001 0.00001 2.78565 + R11 2.59627 -0.00001 0.00000 0.00001 0.00001 2.59628 + R12 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 + R13 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 + R14 2.81038 0.00000 0.00000 -0.00000 -0.00000 2.81038 + R15 2.34904 -0.00002 0.00000 0.00001 0.00001 2.34904 + R16 2.64237 -0.00000 0.00000 -0.00001 -0.00001 2.64236 + R17 2.06206 -0.00000 0.00000 -0.00001 -0.00001 2.06205 + R18 2.05754 -0.00000 0.00000 0.00000 0.00000 2.05754 + R19 2.88383 0.00000 0.00000 0.00002 0.00002 2.88385 + R20 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 + R21 2.06087 0.00000 0.00000 -0.00000 -0.00000 2.06087 + R22 2.88275 0.00000 0.00000 0.00001 0.00001 2.88277 + R23 2.05301 0.00000 0.00000 0.00000 0.00000 2.05302 + R24 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 + R25 2.63309 -0.00000 0.00000 -0.00000 -0.00000 2.63309 + R26 2.63775 -0.00000 0.00000 0.00000 0.00000 2.63776 + R27 2.62055 0.00000 0.00000 0.00001 0.00001 2.62056 + R28 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 + R29 2.62613 0.00000 0.00000 -0.00000 -0.00000 2.62612 + R30 2.04432 -0.00000 0.00000 0.00000 0.00000 2.04432 + R31 2.63150 0.00000 0.00000 0.00000 0.00000 2.63151 + R32 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04396 + R33 2.61358 -0.00000 0.00000 -0.00001 -0.00001 2.61358 + R34 2.04399 -0.00000 0.00000 0.00000 0.00000 2.04399 + R35 2.04687 -0.00000 0.00000 -0.00000 -0.00000 2.04687 + R36 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 + R37 2.05874 -0.00000 0.00000 -0.00000 -0.00000 2.05874 + R38 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 + A1 1.87307 -0.00000 0.00000 -0.00001 -0.00001 1.87306 + A2 2.02861 -0.00000 0.00000 -0.00003 -0.00003 2.02858 + A3 1.93538 0.00000 0.00000 0.00004 0.00004 1.93543 + A4 1.90215 -0.00000 0.00000 0.00000 0.00000 1.90215 + A5 1.92814 0.00000 0.00000 0.00001 0.00001 1.92815 + A6 1.79573 0.00000 0.00000 -0.00002 -0.00002 1.79571 + A7 2.01243 -0.00000 0.00000 0.00000 0.00000 2.01243 + A8 2.07106 0.00001 0.00000 0.00000 0.00000 2.07106 + A9 2.19834 -0.00001 0.00000 -0.00001 -0.00001 2.19833 + A10 2.17331 -0.00001 0.00000 -0.00005 -0.00005 2.17325 + A11 2.12183 -0.00000 0.00000 0.00002 0.00002 2.12185 + A12 1.95000 -0.00000 0.00000 -0.00000 -0.00000 1.95000 + A13 2.15926 0.00000 0.00000 0.00002 0.00002 2.15928 + A14 2.15499 0.00000 0.00000 -0.00005 -0.00005 2.15494 + A15 2.02034 0.00000 0.00000 0.00003 0.00003 2.02037 + A16 2.08904 -0.00000 0.00000 0.00000 0.00000 2.08905 + A17 2.07229 -0.00000 0.00000 -0.00003 -0.00003 2.07226 + A18 2.13709 0.00000 0.00000 0.00001 0.00001 2.13710 + A19 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 + A20 2.02968 -0.00000 0.00000 -0.00000 -0.00000 2.02968 + A21 2.14398 0.00000 0.00000 0.00001 0.00001 2.14399 + A22 2.08990 0.00000 0.00000 -0.00000 -0.00000 2.08990 + A23 1.93311 0.00000 0.00000 0.00001 0.00001 1.93311 + A24 1.90966 0.00000 0.00000 -0.00001 -0.00001 1.90965 + A25 1.80733 -0.00000 0.00000 0.00001 0.00001 1.80734 + A26 1.89273 -0.00000 0.00000 -0.00001 -0.00001 1.89272 + A27 1.93917 -0.00000 0.00000 0.00001 0.00001 1.93918 + A28 1.98103 0.00000 0.00000 -0.00000 -0.00000 1.98103 + A29 1.95123 0.00000 0.00000 -0.00001 -0.00001 1.95123 + A30 1.92089 -0.00000 0.00000 0.00001 0.00001 1.92090 + A31 1.79812 0.00000 0.00000 0.00001 0.00001 1.79813 + A32 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 + A33 1.97577 -0.00000 0.00000 -0.00002 -0.00002 1.97576 + A34 1.92045 -0.00000 0.00000 0.00000 0.00000 1.92046 + A35 1.79907 -0.00000 0.00000 -0.00002 -0.00002 1.79905 + A36 1.94585 0.00000 0.00000 0.00001 0.00001 1.94586 + A37 1.90839 0.00000 0.00000 -0.00000 -0.00000 1.90839 + A38 1.99039 -0.00000 0.00000 -0.00001 -0.00001 1.99038 + A39 1.92284 0.00000 0.00000 0.00001 0.00001 1.92285 + A40 1.89510 -0.00000 0.00000 0.00000 0.00000 1.89511 + A41 2.12058 0.00000 0.00000 0.00001 0.00001 2.12059 + A42 2.04885 -0.00000 0.00000 -0.00001 -0.00001 2.04884 + A43 2.11329 0.00000 0.00000 -0.00000 -0.00000 2.11328 + A44 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 + A45 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 + A46 2.11889 0.00000 0.00000 -0.00000 -0.00000 2.11888 + A47 2.10273 -0.00000 0.00000 0.00000 0.00000 2.10274 + A48 2.08690 -0.00000 0.00000 -0.00000 -0.00000 2.08690 + A49 2.09354 0.00000 0.00000 0.00000 0.00000 2.09355 + A50 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09613 + A51 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09382 + A52 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09323 + A53 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 + A54 2.09645 0.00000 0.00000 -0.00000 -0.00000 2.09645 + A55 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 + A56 2.08165 -0.00000 0.00000 0.00000 0.00000 2.08166 + A57 2.08410 -0.00000 0.00000 -0.00001 -0.00001 2.08409 + A58 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 + A59 1.94366 0.00000 0.00000 -0.00000 -0.00000 1.94366 + A60 1.94200 0.00000 0.00000 -0.00000 -0.00000 1.94199 + A61 1.91843 0.00000 0.00000 -0.00001 -0.00001 1.91842 + A62 1.89514 -0.00000 0.00000 0.00000 0.00000 1.89514 + A63 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87173 + A64 1.89075 -0.00000 0.00000 0.00001 0.00001 1.89075 + A65 3.10143 -0.00001 0.00000 -0.00006 -0.00006 3.10137 + A66 3.03051 0.00001 0.00000 -0.00007 -0.00007 3.03044 + D1 0.65483 -0.00000 0.00000 -0.00052 -0.00052 0.65431 + D2 -2.53947 0.00000 0.00000 -0.00058 -0.00058 -2.54005 + D3 2.78841 -0.00001 0.00000 -0.00055 -0.00055 2.78786 + D4 -0.40590 -0.00000 0.00000 -0.00060 -0.00060 -0.40650 + D5 -1.45252 -0.00000 0.00000 -0.00056 -0.00056 -1.45308 + D6 1.63636 0.00000 0.00000 -0.00061 -0.00061 1.63574 + D7 -1.09980 0.00001 0.00000 0.00038 0.00038 -1.09942 + D8 2.37122 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-1.45456 + D26 3.00730 -0.00000 0.00000 -0.00016 -0.00016 3.00714 + D27 0.07406 0.00000 0.00000 -0.00007 -0.00007 0.07400 + D28 -0.50394 -0.00000 0.00000 -0.00005 -0.00005 -0.50400 + D29 2.84601 -0.00000 0.00000 0.00004 0.00004 2.84604 + D30 -1.90216 -0.00000 0.00000 -0.00027 -0.00027 -1.90243 + D31 2.29543 -0.00000 0.00000 -0.00026 -0.00026 2.29517 + D32 0.17785 -0.00000 0.00000 -0.00026 -0.00026 0.17760 + D33 1.57717 0.00000 0.00000 -0.00037 -0.00037 1.57680 + D34 -0.50843 0.00000 0.00000 -0.00036 -0.00036 -0.50878 + D35 -2.62600 0.00000 0.00000 -0.00035 -0.00035 -2.62636 + D36 0.23042 0.00000 0.00000 0.00011 0.00011 0.23053 + D37 -3.10962 0.00000 0.00000 0.00001 0.00001 -3.10961 + D38 -3.12732 -0.00000 0.00000 0.00002 0.00002 -3.12729 + D39 -0.18417 0.00000 0.00000 -0.00008 -0.00008 -0.18425 + D40 -1.93197 -0.00000 0.00000 0.00039 0.00039 -1.93159 + D41 0.18505 -0.00000 0.00000 0.00039 0.00039 0.18543 + D42 2.27946 0.00000 0.00000 0.00039 0.00039 2.27985 + D43 1.01279 0.00000 0.00000 0.00029 0.00029 1.01308 + D44 3.12981 0.00000 0.00000 0.00029 0.00029 3.13009 + D45 -1.05896 0.00000 0.00000 0.00029 0.00029 -1.05867 + D46 2.90761 -0.00000 0.00000 0.00001 0.00001 2.90762 + D47 -0.20125 -0.00000 0.00000 0.00002 0.00002 -0.20123 + D48 -0.01447 0.00000 0.00000 -0.00002 -0.00002 -0.01449 + D49 -3.12333 0.00000 0.00000 -0.00002 -0.00002 -3.12334 + D50 -2.66373 0.00000 0.00000 0.00016 0.00016 -2.66357 + D51 1.51080 0.00000 0.00000 0.00016 0.00016 1.51096 + D52 -0.53663 0.00000 0.00000 0.00015 0.00015 -0.53649 + D53 -0.58789 0.00000 0.00000 0.00018 0.00018 -0.58772 + D54 -2.69654 0.00000 0.00000 0.00017 0.00017 -2.69637 + D55 1.53921 0.00000 0.00000 0.00016 0.00016 1.53937 + D56 1.55062 0.00000 0.00000 0.00017 0.00017 1.55079 + D57 -0.55803 0.00000 0.00000 0.00016 0.00016 -0.55787 + D58 -2.60546 0.00000 0.00000 0.00015 0.00015 -2.60531 + D59 0.69699 0.00000 0.00000 0.00001 0.00001 0.69700 + D60 2.80930 -0.00000 0.00000 0.00001 0.00001 2.80931 + D61 -1.33788 -0.00000 0.00000 0.00001 0.00001 -1.33787 + D62 2.80744 0.00000 0.00000 -0.00000 -0.00000 2.80744 + D63 -1.36344 0.00000 0.00000 -0.00000 -0.00000 -1.36344 + D64 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 + D65 -1.35075 0.00000 0.00000 -0.00001 -0.00001 -1.35076 + D66 0.76156 0.00000 0.00000 -0.00001 -0.00001 0.76155 + D67 2.89756 -0.00000 0.00000 -0.00000 -0.00000 2.89755 + D68 -3.10272 0.00000 0.00000 0.00001 0.00001 -3.10271 + D69 0.04895 0.00000 0.00000 0.00000 0.00000 0.04896 + D70 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 + D71 -3.12658 -0.00000 0.00000 -0.00000 -0.00000 -3.12658 + D72 3.10827 -0.00000 0.00000 -0.00001 -0.00001 3.10826 + D73 -0.03628 -0.00000 0.00000 -0.00002 -0.00002 -0.03630 + D74 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 + D75 3.13790 -0.00000 0.00000 -0.00001 -0.00001 3.13788 + D76 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 + D77 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 + D78 3.12821 0.00000 0.00000 0.00001 0.00001 3.12822 + D79 -0.00982 0.00000 0.00000 0.00000 0.00000 -0.00982 + D80 -0.00285 -0.00000 0.00000 -0.00001 -0.00001 -0.00286 + D81 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 + D82 3.13517 0.00000 0.00000 -0.00000 -0.00000 3.13517 + D83 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00176 + D84 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 + D85 -3.13579 0.00000 0.00000 0.00001 0.00001 -3.13578 + D86 -3.13911 -0.00000 0.00000 -0.00001 -0.00001 -3.13911 + D87 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 + D88 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00531 + D89 3.13930 0.00000 0.00000 0.00002 0.00002 3.13931 + D90 3.13760 0.00000 0.00000 -0.00000 -0.00000 3.13760 + D91 -0.00097 -0.00000 0.00000 0.00001 0.00001 -0.00096 + Item Value Threshold Converged? + Maximum Force 0.000025 0.000450 YES + RMS Force 0.000003 0.000300 YES + Maximum Displacement 0.001433 0.001800 YES + RMS Displacement 0.000250 0.001200 YES + Predicted change in Energy=-5.052302D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.5413 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.0913 -DE/DX = 0.0 ! + ! R3 R(1,7) 1.4711 -DE/DX = 0.0 ! + ! R4 R(1,19) 1.53 -DE/DX = 0.0 ! + ! R5 R(2,3) 1.2253 -DE/DX = 0.0 ! + ! R6 R(2,4) 1.2735 -DE/DX = 0.0 ! + ! R7 R(4,5) 1.3524 -DE/DX = 0.0 ! + ! R8 R(5,12) 1.1507 -DE/DX = 0.0 ! + ! R9 R(7,8) 1.3299 -DE/DX = 0.0 ! + ! R10 R(7,13) 1.4741 -DE/DX = 0.0 ! + ! R11 R(8,9) 1.3739 -DE/DX = 0.0 ! + ! R12 R(8,37) 1.0854 -DE/DX = 0.0 ! + ! R13 R(9,10) 1.0838 -DE/DX = 0.0 ! + ! R14 R(9,33) 1.4872 -DE/DX = 0.0 ! + ! R15 R(11,12) 1.2431 -DE/DX = 0.0 ! + ! R16 R(12,21) 1.3983 -DE/DX = 0.0 ! + ! R17 R(13,14) 1.0912 -DE/DX = 0.0 ! + ! R18 R(13,15) 1.0888 -DE/DX = 0.0 ! + ! R19 R(13,16) 1.5261 -DE/DX = 0.0 ! + ! R20 R(16,17) 1.0877 -DE/DX = 0.0 ! + ! R21 R(16,18) 1.0906 -DE/DX = 0.0 ! + ! R22 R(16,19) 1.5255 -DE/DX = 0.0 ! + ! R23 R(19,20) 1.0864 -DE/DX = 0.0 ! + ! R24 R(19,32) 1.0927 -DE/DX = 0.0 ! + ! R25 R(21,22) 1.3934 -DE/DX = 0.0 ! + ! R26 R(21,26) 1.3958 -DE/DX = 0.0 ! + ! R27 R(22,23) 1.3867 -DE/DX = 0.0 ! + ! R28 R(22,27) 1.0809 -DE/DX = 0.0 ! + ! R29 R(23,24) 1.3897 -DE/DX = 0.0 ! + ! R30 R(23,28) 1.0818 -DE/DX = 0.0 ! + ! R31 R(24,25) 1.3925 -DE/DX = 0.0 ! + ! R32 R(24,29) 1.0816 -DE/DX = 0.0 ! + ! R33 R(25,26) 1.383 -DE/DX = 0.0 ! + ! R34 R(25,30) 1.0816 -DE/DX = 0.0 ! + ! R35 R(26,31) 1.0832 -DE/DX = 0.0 ! + ! R36 R(33,34) 1.092 -DE/DX = 0.0 ! + ! R37 R(33,35) 1.0894 -DE/DX = 0.0 ! + ! R38 R(33,36) 1.0925 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 107.3189 -DE/DX = 0.0 ! + ! A2 A(2,1,7) 116.2307 -DE/DX = 0.0 ! + ! A3 A(2,1,19) 110.8893 -DE/DX = 0.0 ! + ! A4 A(6,1,7) 108.9852 -DE/DX = 0.0 ! + ! A5 A(6,1,19) 110.4741 -DE/DX = 0.0 ! + ! A6 A(7,1,19) 102.8876 -DE/DX = 0.0 ! + ! A7 A(1,2,3) 115.3037 -DE/DX = 0.0 ! + ! A8 A(1,2,4) 118.6629 -DE/DX = 0.0 ! + ! A9 A(3,2,4) 125.9554 -DE/DX = 0.0 ! + ! A10 A(2,4,5) 124.5214 -DE/DX = 0.0 ! + ! A11 A(1,7,8) 121.572 -DE/DX = 0.0 ! + ! A12 A(1,7,13) 111.7267 -DE/DX = 0.0 ! + ! A13 A(8,7,13) 123.7165 -DE/DX = 0.0 ! + ! A14 A(7,8,9) 123.472 -DE/DX = 0.0 ! + ! A15 A(7,8,37) 115.757 -DE/DX = 0.0 ! + ! A16 A(9,8,37) 119.6934 -DE/DX = 0.0 ! + ! A17 A(8,9,10) 118.7332 -DE/DX = 0.0 ! + ! A18 A(8,9,33) 122.4463 -DE/DX = 0.0 ! + ! A19 A(10,9,33) 117.875 -DE/DX = 0.0 ! + ! A20 A(5,12,11) 116.2922 -DE/DX = 0.0 ! + ! A21 A(5,12,21) 122.8409 -DE/DX = 0.0 ! + ! A22 A(11,12,21) 119.7426 -DE/DX = 0.0 ! + ! A23 A(7,13,14) 110.7589 -DE/DX = 0.0 ! + ! A24 A(7,13,15) 109.4152 -DE/DX = 0.0 ! + ! A25 A(7,13,16) 103.5521 -DE/DX = 0.0 ! + ! A26 A(14,13,15) 108.4452 -DE/DX = 0.0 ! + ! A27 A(14,13,16) 111.1063 -DE/DX = 0.0 ! + ! A28 A(15,13,16) 113.5047 -DE/DX = 0.0 ! + ! A29 A(13,16,17) 111.7973 -DE/DX = 0.0 ! + ! A30 A(13,16,18) 110.059 -DE/DX = 0.0 ! + ! A31 A(13,16,19) 103.0249 -DE/DX = 0.0 ! + ! A32 A(17,16,18) 108.6299 -DE/DX = 0.0 ! + ! A33 A(17,16,19) 113.2034 -DE/DX = 0.0 ! + ! A34 A(18,16,19) 110.0338 -DE/DX = 0.0 ! + ! A35 A(1,19,16) 103.0791 -DE/DX = 0.0 ! + ! A36 A(1,19,20) 111.489 -DE/DX = 0.0 ! + ! A37 A(1,19,32) 109.3428 -DE/DX = 0.0 ! + ! A38 A(16,19,20) 114.0409 -DE/DX = 0.0 ! + ! A39 A(16,19,32) 110.1706 -DE/DX = 0.0 ! + ! A40 A(20,19,32) 108.5815 -DE/DX = 0.0 ! + ! A41 A(12,21,22) 121.5003 -DE/DX = 0.0 ! + ! A42 A(12,21,26) 117.3902 -DE/DX = 0.0 ! + ! A43 A(22,21,26) 121.0824 -DE/DX = 0.0 ! + ! A44 A(21,22,23) 118.9067 -DE/DX = 0.0 ! + ! A45 A(21,22,27) 119.6874 -DE/DX = 0.0 ! + ! A46 A(23,22,27) 121.4033 -DE/DX = 0.0 ! + ! A47 A(22,23,24) 120.4778 -DE/DX = 0.0 ! + ! A48 A(22,23,28) 119.5706 -DE/DX = 0.0 ! + ! A49 A(24,23,28) 119.9513 -DE/DX = 0.0 ! + ! A50 A(23,24,25) 120.0999 -DE/DX = 0.0 ! + ! A51 A(23,24,29) 119.9667 -DE/DX = 0.0 ! + ! A52 A(25,24,29) 119.9329 -DE/DX = 0.0 ! + ! A53 A(24,25,26) 120.1618 -DE/DX = 0.0 ! + ! A54 A(24,25,30) 120.1176 -DE/DX = 0.0 ! + ! A55 A(26,25,30) 119.7205 -DE/DX = 0.0 ! + ! A56 A(21,26,25) 119.2699 -DE/DX = 0.0 ! + ! A57 A(21,26,31) 119.41 -DE/DX = 0.0 ! + ! A58 A(25,26,31) 121.3198 -DE/DX = 0.0 ! + ! A59 A(9,33,34) 111.3638 -DE/DX = 0.0 ! + ! A60 A(9,33,35) 111.2681 -DE/DX = 0.0 ! + ! A61 A(9,33,36) 109.9178 -DE/DX = 0.0 ! + ! A62 A(34,33,35) 108.5832 -DE/DX = 0.0 ! + ! A63 A(34,33,36) 107.2418 -DE/DX = 0.0 ! + ! A64 A(35,33,36) 108.3317 -DE/DX = 0.0 ! + ! A65 L(4,5,12,7,-1) 177.699 -DE/DX = 0.0 ! + ! A66 L(4,5,12,7,-2) 173.6355 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 37.5192 -DE/DX = 0.0 ! + ! D2 D(6,1,2,4) -145.501 -DE/DX = 0.0 ! + ! D3 D(7,1,2,3) 159.7641 -DE/DX = 0.0 ! + ! D4 D(7,1,2,4) -23.2561 -DE/DX = 0.0 ! + ! D5 D(19,1,2,3) -83.2234 -DE/DX = 0.0 ! + ! D6 D(19,1,2,4) 93.7564 -DE/DX = 0.0 ! + ! D7 D(2,1,7,8) -63.014 -DE/DX = 0.0 ! + ! D8 D(2,1,7,13) 135.8608 -DE/DX = 0.0 ! + ! D9 D(6,1,7,8) 58.3499 -DE/DX = 0.0 ! + ! D10 D(6,1,7,13) -102.7753 -DE/DX = 0.0 ! + ! D11 D(19,1,7,8) 175.6198 -DE/DX = 0.0 ! + ! D12 D(19,1,7,13) 14.4945 -DE/DX = 0.0 ! + ! D13 D(2,1,19,16) -158.2099 -DE/DX = 0.0 ! + ! D14 D(2,1,19,20) 79.0421 -DE/DX = 0.0 ! + ! D15 D(2,1,19,32) -41.0336 -DE/DX = 0.0 ! + ! D16 D(6,1,19,16) 82.9338 -DE/DX = 0.0 ! + ! D17 D(6,1,19,20) -39.8143 -DE/DX = 0.0 ! + ! D18 D(6,1,19,32) -159.8899 -DE/DX = 0.0 ! + ! D19 D(7,1,19,16) -33.2762 -DE/DX = 0.0 ! + ! D20 D(7,1,19,20) -156.0242 -DE/DX = 0.0 ! + ! D21 D(7,1,19,32) 83.9002 -DE/DX = 0.0 ! + ! D22 D(1,2,4,5) 3.1907 -DE/DX = 0.0 ! + ! D23 D(3,2,4,5) 179.8172 -DE/DX = 0.0 ! + ! D24 D(2,4,12,11) 83.4664 -DE/DX = 0.0 ! + ! D25 D(2,4,12,21) -83.3198 -DE/DX = 0.0 ! + ! D26 D(1,7,8,9) 172.3056 -DE/DX = 0.0 ! + ! D27 D(1,7,8,37) 4.2436 -DE/DX = 0.0 ! + ! D28 D(13,7,8,9) -28.8739 -DE/DX = 0.0 ! + ! D29 D(13,7,8,37) 163.0642 -DE/DX = 0.0 ! + ! D30 D(1,7,13,14) -108.9858 -DE/DX = 0.0 ! + ! D31 D(1,7,13,15) 131.5183 -DE/DX = 0.0 ! + ! D32 D(1,7,13,16) 10.1902 -DE/DX = 0.0 ! + ! D33 D(8,7,13,14) 90.365 -DE/DX = 0.0 ! + ! D34 D(8,7,13,15) -29.1308 -DE/DX = 0.0 ! + ! D35 D(8,7,13,16) -150.4589 -DE/DX = 0.0 ! + ! D36 D(7,8,9,10) 13.202 -DE/DX = 0.0 ! + ! D37 D(7,8,9,33) -178.1682 -DE/DX = 0.0 ! + ! D38 D(37,8,9,10) -179.182 -DE/DX = 0.0 ! + ! D39 D(37,8,9,33) -10.5522 -DE/DX = 0.0 ! + ! D40 D(8,9,33,34) -110.6939 -DE/DX = 0.0 ! + ! D41 D(8,9,33,35) 10.6024 -DE/DX = 0.0 ! + ! D42 D(8,9,33,36) 130.6036 -DE/DX = 0.0 ! + ! D43 D(10,9,33,34) 58.0284 -DE/DX = 0.0 ! + ! D44 D(10,9,33,35) 179.3247 -DE/DX = 0.0 ! + ! D45 D(10,9,33,36) -60.6741 -DE/DX = 0.0 ! + ! D46 D(5,12,21,22) 166.5938 -DE/DX = 0.0 ! + ! D47 D(5,12,21,26) -11.5308 -DE/DX = 0.0 ! + ! D48 D(11,12,21,22) -0.8288 -DE/DX = 0.0 ! + ! D49 D(11,12,21,26) -178.9534 -DE/DX = 0.0 ! + ! D50 D(7,13,16,17) -152.6206 -DE/DX = 0.0 ! + ! D51 D(7,13,16,18) 86.5625 -DE/DX = 0.0 ! + ! D52 D(7,13,16,19) -30.7468 -DE/DX = 0.0 ! + ! D53 D(14,13,16,17) -33.6838 -DE/DX = 0.0 ! + ! D54 D(14,13,16,18) -154.5006 -DE/DX = 0.0 ! + ! D55 D(14,13,16,19) 88.1901 -DE/DX = 0.0 ! + ! D56 D(15,13,16,17) 88.844 -DE/DX = 0.0 ! + ! D57 D(15,13,16,18) -31.9728 -DE/DX = 0.0 ! + ! D58 D(15,13,16,19) -149.2821 -DE/DX = 0.0 ! + ! D59 D(13,16,19,1) 39.9347 -DE/DX = 0.0 ! + ! D60 D(13,16,19,20) 160.9613 -DE/DX = 0.0 ! + ! D61 D(13,16,19,32) -76.6551 -DE/DX = 0.0 ! + ! D62 D(17,16,19,1) 160.8543 -DE/DX = 0.0 ! + ! D63 D(17,16,19,20) -78.1191 -DE/DX = 0.0 ! + ! D64 D(17,16,19,32) 44.2645 -DE/DX = 0.0 ! + ! D65 D(18,16,19,1) -77.3924 -DE/DX = 0.0 ! + ! D66 D(18,16,19,20) 43.6342 -DE/DX = 0.0 ! + ! D67 D(18,16,19,32) 166.0178 -DE/DX = 0.0 ! + ! D68 D(12,21,22,23) -177.7727 -DE/DX = 0.0 ! + ! D69 D(12,21,22,27) 2.8047 -DE/DX = 0.0 ! + ! D70 D(26,21,22,23) 0.283 -DE/DX = 0.0 ! + ! D71 D(26,21,22,27) -179.1396 -DE/DX = 0.0 ! + ! D72 D(12,21,26,25) 178.0909 -DE/DX = 0.0 ! + ! D73 D(12,21,26,31) -2.0788 -DE/DX = 0.0 ! + ! D74 D(22,21,26,25) -0.042 -DE/DX = 0.0 ! + ! D75 D(22,21,26,31) 179.7883 -DE/DX = 0.0 ! + ! D76 D(21,22,23,24) -0.1788 -DE/DX = 0.0 ! + ! D77 D(21,22,23,28) -179.9751 -DE/DX = 0.0 ! + ! D78 D(27,22,23,24) 179.2335 -DE/DX = 0.0 ! + ! D79 D(27,22,23,28) -0.5628 -DE/DX = 0.0 ! + ! D80 D(22,23,24,25) -0.1633 -DE/DX = 0.0 ! + ! D81 D(22,23,24,29) -179.8968 -DE/DX = 0.0 ! + ! D82 D(28,23,24,25) 179.6322 -DE/DX = 0.0 ! + ! D83 D(28,23,24,29) -0.1012 -DE/DX = 0.0 ! + ! D84 D(23,24,25,26) 0.4088 -DE/DX = 0.0 ! + ! D85 D(23,24,25,30) -179.6675 -DE/DX = 0.0 ! + ! D86 D(29,24,25,26) -179.8577 -DE/DX = 0.0 ! + ! D87 D(29,24,25,30) 0.066 -DE/DX = 0.0 ! + ! D88 D(24,25,26,21) -0.3046 -DE/DX = 0.0 ! + ! D89 D(24,25,26,31) 179.8684 -DE/DX = 0.0 ! + ! D90 D(30,25,26,21) 179.7713 -DE/DX = 0.0 ! + ! D91 D(30,25,26,31) -0.0557 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.468596D+01 0.119105D+02 0.397292D+02 + x -0.275042D+01 -0.699088D+01 -0.233191D+02 + y 0.107618D+01 0.273537D+01 0.912422D+01 + z 0.363803D+01 0.924695D+01 0.308445D+02 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.283421D+03 0.419986D+02 0.467297D+02 + aniso 0.140193D+03 0.207745D+02 0.231147D+02 + xx 0.340239D+03 0.504183D+02 0.560979D+02 + yx 0.443706D+02 0.657504D+01 0.731572D+01 + yy 0.298135D+03 0.441791D+02 0.491559D+02 + zx 0.837319D+01 0.124078D+01 0.138055D+01 + zy 0.152163D+02 0.225483D+01 0.250883D+01 + zz 0.211887D+03 0.313984D+02 0.349355D+02 + + ---------------------------------------------------------------------- + + + 6 3.78291340 -0.90906079 -2.45466882 + 6 2.30509286 -0.68253098 -4.95431375 + 8 3.47693382 -1.29327878 -6.85563898 + 8 -0.00259071 -0.00470257 -4.87357720 + 1 -1.24514774 0.65277469 -2.73933169 + 1 5.72806308 -0.34119485 -2.83785652 + 7 2.81214007 0.57598508 -0.31441660 + 6 2.73842382 3.08715557 -0.38114714 + 6 1.58881627 4.53489442 1.44178872 + 1 1.05469053 3.65001988 3.21000380 + 8 -1.81310645 3.71309663 -0.48477889 + 7 -2.18466140 1.43934533 -0.94300598 + 6 2.78070265 -0.90980579 2.04169138 + 1 0.84671704 -1.36822099 2.59091468 + 1 3.64417882 0.18682623 3.55339972 + 6 4.25838143 -3.29037453 1.35915717 + 1 3.67614846 -4.90191972 2.49451939 + 1 6.27501077 -2.97713579 1.64601847 + 6 3.69974323 -3.61882216 -1.44981330 + 1 5.03727860 -4.82687506 -2.43290641 + 6 -3.26921152 -0.10967397 0.90264074 + 6 -3.92184623 0.82732860 3.27524360 + 6 -4.90989967 -0.81842195 5.05921744 + 6 -5.24901950 -3.35841989 4.48480491 + 6 -4.60244510 -4.27049107 2.10260729 + 6 -3.60576335 -2.65660155 0.30461129 + 1 -3.66771109 2.81244038 3.68388038 + 1 -5.42424359 -0.11248115 6.90755722 + 1 -6.02390346 -4.62765682 5.88708362 + 1 -4.87564046 -6.24528873 1.65158750 + 1 -3.08689509 -3.32883625 -1.55779522 + 1 1.80161561 -4.38793908 -1.71309847 + 6 1.46670420 7.33828957 1.28582244 + 1 2.65446059 8.22355440 2.72242007 + 1 2.06571790 8.01000476 -0.56577265 + 1 -0.46896462 7.97729616 1.61341779 + 1 3.30846991 3.94885705 -2.15312471 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.468596D+01 0.119105D+02 0.397292D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.468596D+01 0.119105D+02 0.397292D+02 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI 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5,-0.00039146,0.00003384,0.00005463,-0.00036833,0.00012405,-0.00032232 + ,0.00036797,0.00009973,-0.15131793,-0.04912363,0.14729885\\0.00000362, + 0.00000731,-0.00001203,-0.00000109,-0.00000282,-0.00000899,-0.00000153 + ,0.00000495,-0.00000825,-0.00000409,0.00000891,0.00000196,-0.00001009, + 0.00000917,0.00000314,0.00000007,0.00000137,-0.00000632,0.00000541,0.0 + 0000640,-0.00000249,0.00000341,-0.00001402,-0.00000199,-0.00001202,0.0 + 0000551,0.00000544,0.00000006,0.00000010,0.00000528,-0.00000556,0.0000 + 2691,-0.00000188,0.00000352,-0.00002230,-0.00000131,0.00000262,-0.0000 + 0420,-0.00000130,0.00000038,-0.00000201,-0.00000293,0.00000373,-0.0000 + 0266,0.00000017,0.00000236,-0.00000190,-0.00000762,0.00000627,-0.00000 + 227,-0.00000377,0.00000634,-0.00000249,-0.00000623,0.00000440,-0.00000 + 012,-0.00000286,0.00000416,0.00000173,-0.00000925,0.00000087,-0.000002 + 82,0.00000577,-0.00000124,-0.00000231,0.00000555,0.00000097,-0.0000029 + 6,0.00000654,0.00000148,-0.00000397,0.00000437,-0.00000056,-0.00000155 + ,0.00000240,-0.00000044,0.00000141,0.00000166,-0.00000189,-0.00000137, + 0.00000685,0.00000101,-0.00000492,0.00000898,0.00000320,-0.00000480,0. + 00000559,0.00000183,-0.00000186,0.00000035,-0.00000108,0.00000103,-0.0 + 0000144,0.00000112,0.00000119,-0.00000563,-0.00000305,0.00000160,0.000 + 00622,-0.00000291,-0.00000072,0.00000533,-0.00000456,0.00000244,0.0000 + 0356,-0.00000422,0.00000038,0.00000648,-0.00000250,0.00000166,-0.00000 + 133\\\@ + + + EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. + Job cpu time: 1 days 19 hours 5 minutes 35.3 seconds. + Elapsed time: 0 days 1 hours 48 minutes 9.3 seconds. + File lengths (MBytes): RWF= 2448 Int= 0 D2E= 0 Chk= 80 Scr= 16 + Normal termination of Gaussian 16 at Thu Jul 19 09:41:20 2018. diff --git a/goodvibes/examples/gconf_ee_boltz/aminox_cat_conf212_S.log b/goodvibes/examples/gconf_ee_boltz/aminox_cat_conf212_S.log new file mode 100755 index 0000000..360a289 --- /dev/null +++ b/goodvibes/examples/gconf_ee_boltz/aminox_cat_conf212_S.log @@ -0,0 +1,7519 @@ + Entering Gaussian System, Link 0=/projects/jvalegre@colostate.edu/g16/g16 + Initial command: + /projects/jvalegre@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-170632.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/" + Entering Link 1 = /projects/jvalegre@colostate.edu/g16/l1.exe PID= 170633. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 31-Dec-2018 + ****************************************** + %mem=96GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ---------------------------------------------------------------------- + #opt=(maxcycles=200) freq=noraman def2tzvpp empiricaldispersion=gd3 m0 + 62x scrf=(solvent=Chloroform,smd) + ---------------------------------------------------------------------- + 1/6=200,18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=44,7=202,11=2,25=1,30=1,70=32201,71=1,72=7,74=-55,124=31/1,2,3; + 4//1; + 5/5=2,38=5,53=7/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=44,7=202,11=2,25=1,30=1,70=32205,71=1,72=7,74=-55,124=31/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=7/2; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ------------------ + aminox_cat_conf212 + ------------------ + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + H 1.5153 1.4765 -0.8198 + C 2.0794 0.6907 -0.3281 + C 1.4469 -0.3487 0.2295 + N 0.0942 -0.6001 0.287 + C -0.972 0.2579 -0.2714 + C -2.2075 -0.6439 -0.2747 + C -1.9823 -1.5483 0.9274 + C -0.4786 -1.7967 0.9073 + H -0.2427 -2.675 0.2957 + H -0.7238 0.5681 -1.2931 + C -1.2293 1.5011 0.5857 + H -2.2252 -1.2486 -1.1897 + H -3.152 -0.0955 -0.207 + H -2.5584 -2.4763 0.8726 + H -2.2666 -1.0289 1.8502 + H -0.0928 -1.9571 1.9195 + O -1.2287 1.5906 1.8042 + O -1.5428 2.587 -0.1594 + H -1.6695 3.2881 0.5143 + H 2.0316 -1.1275 0.7186 + C 3.5637 0.8576 -0.3229 + H 3.8316 1.7902 0.1831 + H 4.0729 0.0341 0.1877 + H 3.9366 0.9044 -1.3506 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0851 estimate D2E/DX2 ! + ! R2 R(2,3) 1.3384 estimate D2E/DX2 ! + ! R3 R(2,21) 1.4937 estimate D2E/DX2 ! + ! R4 R(3,4) 1.3771 estimate D2E/DX2 ! + ! R5 R(3,20) 1.0898 estimate D2E/DX2 ! + ! R6 R(4,5) 1.4781 estimate D2E/DX2 ! + ! R7 R(4,8) 1.4645 estimate D2E/DX2 ! + ! R8 R(5,6) 1.5296 estimate D2E/DX2 ! + ! R9 R(5,10) 1.0962 estimate D2E/DX2 ! + ! R10 R(5,11) 1.5318 estimate D2E/DX2 ! + ! R11 R(6,7) 1.5211 estimate D2E/DX2 ! + ! R12 R(6,12) 1.0969 estimate D2E/DX2 ! + ! R13 R(6,13) 1.0943 estimate D2E/DX2 ! + ! R14 R(7,8) 1.5242 estimate D2E/DX2 ! + ! R15 R(7,14) 1.0937 estimate D2E/DX2 ! + ! R16 R(7,15) 1.0964 estimate D2E/DX2 ! + ! R17 R(8,9) 1.096 estimate D2E/DX2 ! + ! R18 R(8,16) 1.095 estimate D2E/DX2 ! + ! R19 R(11,17) 1.2218 estimate D2E/DX2 ! + ! R20 R(11,18) 1.3537 estimate D2E/DX2 ! + ! R21 R(18,19) 0.9805 estimate D2E/DX2 ! + ! R22 R(21,22) 1.0943 estimate D2E/DX2 ! + ! R23 R(21,23) 1.0946 estimate D2E/DX2 ! + ! R24 R(21,24) 1.0943 estimate D2E/DX2 ! + ! A1 A(1,2,3) 120.3643 estimate D2E/DX2 ! + ! A2 A(1,2,21) 115.929 estimate D2E/DX2 ! + ! A3 A(3,2,21) 123.7066 estimate D2E/DX2 ! + ! A4 A(2,3,4) 128.5641 estimate D2E/DX2 ! + ! A5 A(2,3,20) 119.2364 estimate D2E/DX2 ! + ! A6 A(4,3,20) 112.1994 estimate D2E/DX2 ! + ! A7 A(3,4,5) 125.932 estimate D2E/DX2 ! + ! A8 A(3,4,8) 123.4398 estimate D2E/DX2 ! + ! A9 A(5,4,8) 110.6205 estimate D2E/DX2 ! + ! A10 A(4,5,6) 103.9589 estimate D2E/DX2 ! + ! A11 A(4,5,10) 110.6735 estimate D2E/DX2 ! + ! A12 A(4,5,11) 112.3892 estimate D2E/DX2 ! + ! A13 A(6,5,10) 110.3466 estimate D2E/DX2 ! + ! A14 A(6,5,11) 110.122 estimate D2E/DX2 ! + ! A15 A(10,5,11) 109.2613 estimate D2E/DX2 ! + ! A16 A(5,6,7) 103.2529 estimate D2E/DX2 ! + ! A17 A(5,6,12) 109.8675 estimate D2E/DX2 ! + ! A18 A(5,6,13) 113.6769 estimate D2E/DX2 ! + ! A19 A(7,6,12) 109.5024 estimate D2E/DX2 ! + ! A20 A(7,6,13) 112.1402 estimate D2E/DX2 ! + ! A21 A(12,6,13) 108.298 estimate D2E/DX2 ! + ! A22 A(6,7,8) 103.4464 estimate D2E/DX2 ! + ! A23 A(6,7,14) 112.7635 estimate D2E/DX2 ! + ! A24 A(6,7,15) 110.1872 estimate D2E/DX2 ! + ! A25 A(8,7,14) 112.379 estimate D2E/DX2 ! + ! A26 A(8,7,15) 110.1273 estimate D2E/DX2 ! + ! A27 A(14,7,15) 107.9116 estimate D2E/DX2 ! + ! A28 A(4,8,7) 104.9686 estimate D2E/DX2 ! + ! A29 A(4,8,9) 109.5269 estimate D2E/DX2 ! + ! A30 A(4,8,16) 111.9256 estimate D2E/DX2 ! + ! A31 A(7,8,9) 110.5065 estimate D2E/DX2 ! + ! A32 A(7,8,16) 111.0545 estimate D2E/DX2 ! + ! A33 A(9,8,16) 108.821 estimate D2E/DX2 ! + ! A34 A(5,11,17) 128.1272 estimate D2E/DX2 ! + ! A35 A(5,11,18) 112.4544 estimate D2E/DX2 ! + ! A36 A(17,11,18) 119.3585 estimate D2E/DX2 ! + ! A37 A(11,18,19) 103.0208 estimate D2E/DX2 ! + ! A38 A(2,21,22) 109.8835 estimate D2E/DX2 ! + ! A39 A(2,21,23) 112.3235 estimate D2E/DX2 ! + ! A40 A(2,21,24) 109.886 estimate D2E/DX2 ! + ! A41 A(22,21,23) 108.1541 estimate D2E/DX2 ! + ! A42 A(22,21,24) 108.3237 estimate D2E/DX2 ! + ! A43 A(23,21,24) 108.1645 estimate D2E/DX2 ! + ! D1 D(1,2,3,4) -0.1553 estimate D2E/DX2 ! + ! D2 D(1,2,3,20) -179.9971 estimate D2E/DX2 ! + ! D3 D(21,2,3,4) 179.7779 estimate D2E/DX2 ! + ! D4 D(21,2,3,20) -0.0639 estimate D2E/DX2 ! + ! D5 D(1,2,21,22) 59.5129 estimate D2E/DX2 ! + ! D6 D(1,2,21,23) 179.9554 estimate D2E/DX2 ! + ! D7 D(1,2,21,24) -59.5872 estimate D2E/DX2 ! + ! D8 D(3,2,21,22) -120.423 estimate D2E/DX2 ! + ! D9 D(3,2,21,23) 0.0195 estimate D2E/DX2 ! + ! D10 D(3,2,21,24) 120.4768 estimate D2E/DX2 ! + ! D11 D(2,3,4,5) -0.1786 estimate D2E/DX2 ! + ! D12 D(2,3,4,8) 178.7159 estimate D2E/DX2 ! + ! D13 D(20,3,4,5) 179.6723 estimate D2E/DX2 ! + ! D14 D(20,3,4,8) -1.4332 estimate D2E/DX2 ! + ! D15 D(3,4,5,6) 165.1096 estimate D2E/DX2 ! + ! D16 D(3,4,5,10) 46.6376 estimate D2E/DX2 ! + ! D17 D(3,4,5,11) -75.8264 estimate D2E/DX2 ! + ! D18 D(8,4,5,6) -13.9047 estimate D2E/DX2 ! + ! D19 D(8,4,5,10) -132.3768 estimate D2E/DX2 ! + ! D20 D(8,4,5,11) 105.1592 estimate D2E/DX2 ! + ! D21 D(3,4,8,7) 171.6252 estimate D2E/DX2 ! + ! D22 D(3,4,8,9) -69.7178 estimate D2E/DX2 ! + ! D23 D(3,4,8,16) 51.062 estimate D2E/DX2 ! + ! D24 D(5,4,8,7) -9.3313 estimate D2E/DX2 ! + ! D25 D(5,4,8,9) 109.3258 estimate D2E/DX2 ! + ! D26 D(5,4,8,16) -129.8944 estimate D2E/DX2 ! + ! D27 D(4,5,6,7) 31.4571 estimate D2E/DX2 ! + ! D28 D(4,5,6,12) -85.2733 estimate D2E/DX2 ! + ! D29 D(4,5,6,13) 153.1957 estimate D2E/DX2 ! + ! D30 D(10,5,6,7) 150.1535 estimate D2E/DX2 ! + ! D31 D(10,5,6,12) 33.4232 estimate D2E/DX2 ! + ! D32 D(10,5,6,13) -88.1078 estimate D2E/DX2 ! + ! D33 D(11,5,6,7) -89.1448 estimate D2E/DX2 ! + ! D34 D(11,5,6,12) 154.1248 estimate D2E/DX2 ! + ! D35 D(11,5,6,13) 32.5938 estimate D2E/DX2 ! + ! D36 D(4,5,11,17) -38.431 estimate D2E/DX2 ! + ! D37 D(4,5,11,18) 144.4361 estimate D2E/DX2 ! + ! D38 D(6,5,11,17) 76.9594 estimate D2E/DX2 ! + ! D39 D(6,5,11,18) -100.1736 estimate D2E/DX2 ! + ! D40 D(10,5,11,17) -161.6893 estimate D2E/DX2 ! + ! D41 D(10,5,11,18) 21.1778 estimate D2E/DX2 ! + ! D42 D(5,6,7,8) -37.2012 estimate D2E/DX2 ! + ! D43 D(5,6,7,14) -158.8597 estimate D2E/DX2 ! + ! D44 D(5,6,7,15) 80.5005 estimate D2E/DX2 ! + ! D45 D(12,6,7,8) 79.787 estimate D2E/DX2 ! + ! D46 D(12,6,7,14) -41.8714 estimate D2E/DX2 ! + ! D47 D(12,6,7,15) -162.5112 estimate D2E/DX2 ! + ! D48 D(13,6,7,8) -159.969 estimate D2E/DX2 ! + ! D49 D(13,6,7,14) 78.3725 estimate D2E/DX2 ! + ! D50 D(13,6,7,15) -42.2672 estimate D2E/DX2 ! + ! D51 D(6,7,8,4) 28.8833 estimate D2E/DX2 ! + ! D52 D(6,7,8,9) -89.1117 estimate D2E/DX2 ! + ! D53 D(6,7,8,16) 150.0206 estimate D2E/DX2 ! + ! D54 D(14,7,8,4) 150.7997 estimate D2E/DX2 ! + ! D55 D(14,7,8,9) 32.8046 estimate D2E/DX2 ! + ! D56 D(14,7,8,16) -88.0631 estimate D2E/DX2 ! + ! D57 D(15,7,8,4) -88.8603 estimate D2E/DX2 ! + ! D58 D(15,7,8,9) 153.1446 estimate D2E/DX2 ! + ! D59 D(15,7,8,16) 32.2769 estimate D2E/DX2 ! + ! D60 D(5,11,18,19) -179.5877 estimate D2E/DX2 ! + ! D61 D(17,11,18,19) 2.9998 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 144 maximum allowed number of steps= 144. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.515300 1.476500 -0.819800 + 2 6 0 2.079400 0.690700 -0.328100 + 3 6 0 1.446900 -0.348700 0.229500 + 4 7 0 0.094200 -0.600100 0.287000 + 5 6 0 -0.972000 0.257900 -0.271400 + 6 6 0 -2.207500 -0.643900 -0.274700 + 7 6 0 -1.982300 -1.548300 0.927400 + 8 6 0 -0.478600 -1.796700 0.907300 + 9 1 0 -0.242700 -2.675000 0.295700 + 10 1 0 -0.723800 0.568100 -1.293100 + 11 6 0 -1.229300 1.501100 0.585700 + 12 1 0 -2.225200 -1.248600 -1.189700 + 13 1 0 -3.152000 -0.095500 -0.207000 + 14 1 0 -2.558400 -2.476300 0.872600 + 15 1 0 -2.266600 -1.028900 1.850200 + 16 1 0 -0.092800 -1.957100 1.919500 + 17 8 0 -1.228700 1.590600 1.804200 + 18 8 0 -1.542800 2.587000 -0.159400 + 19 1 0 -1.669500 3.288100 0.514300 + 20 1 0 2.031600 -1.127500 0.718600 + 21 6 0 3.563700 0.857600 -0.322900 + 22 1 0 3.831600 1.790200 0.183100 + 23 1 0 4.072900 0.034100 0.187700 + 24 1 0 3.936600 0.904400 -1.350600 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085108 0.000000 + 3 C 2.106434 1.338404 0.000000 + 4 N 2.748963 2.446535 1.377064 0.000000 + 5 C 2.823542 3.082462 2.543608 1.478092 0.000000 + 6 C 4.318851 4.490158 3.700811 2.369651 1.529612 + 7 C 4.943210 4.804873 3.699394 2.370875 2.391691 + 8 C 4.203849 3.775809 2.502732 1.464487 2.419537 + 9 H 4.644336 4.136328 2.875900 2.102091 3.074961 + 10 H 2.462270 2.967185 2.805490 2.128504 1.096220 + 11 C 3.083645 3.526936 3.272718 2.501183 1.531787 + 12 H 4.642665 4.799252 4.038350 2.825033 2.164100 + 13 H 4.962902 5.291533 4.626502 3.322119 2.209398 + 14 H 5.923164 5.742888 4.580686 3.301415 3.361733 + 15 H 5.263905 5.156523 4.108457 2.863711 2.798755 + 16 H 4.677538 4.096462 2.795304 2.131073 3.237169 + 17 O 3.798412 4.037332 3.660519 2.975084 2.479939 + 18 O 3.319836 4.092034 4.208074 3.610630 2.400638 + 19 H 3.899316 4.637928 4.797851 4.275559 3.207171 + 20 H 3.068233 2.098504 1.089781 2.053764 3.452687 + 21 C 2.196791 1.493663 2.498229 3.812387 4.575464 + 22 H 2.543514 2.130829 3.203723 4.437622 5.062518 + 23 H 3.104334 2.161299 2.654083 4.030152 5.070688 + 24 H 2.543962 2.130813 3.203995 4.439515 5.067247 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.521085 0.000000 + 8 C 2.390642 1.524211 0.000000 + 9 H 2.882909 2.166727 1.095954 0.000000 + 10 H 2.169665 3.315659 3.239469 3.643273 0.000000 + 11 C 2.509619 3.159527 3.397420 4.300848 2.157755 + 12 H 1.096905 2.151960 2.783601 2.858555 2.359087 + 13 H 1.094261 2.183046 3.358990 3.920530 2.741557 + 14 H 2.190232 1.093654 2.188293 2.394736 4.162257 + 15 H 2.160305 1.096432 2.162295 3.036822 3.848503 + 16 H 3.318277 2.172922 1.095043 1.781734 4.134682 + 17 O 3.205131 3.345054 3.583417 4.630671 3.300560 + 18 O 3.300581 4.298256 4.635428 5.439303 2.456012 + 19 H 4.046306 4.864079 5.237164 6.135316 3.399918 + 20 H 4.380694 4.041295 2.604715 2.783171 3.809754 + 21 C 5.963520 6.173307 4.989879 5.229781 4.405423 + 22 H 6.527262 6.745443 5.654038 6.045710 4.942101 + 23 H 6.333792 6.302110 4.958408 5.096596 5.048391 + 24 H 6.426878 6.799882 5.646950 5.743601 4.672872 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 3.421215 0.000000 + 13 H 2.621885 1.776034 0.000000 + 14 H 4.203395 2.423087 2.680691 0.000000 + 15 H 3.012615 3.048110 2.426364 1.770823 0.000000 + 16 H 3.876829 3.836173 4.164884 2.728507 2.364691 + 17 O 1.221783 4.244703 3.253758 4.379002 2.818002 + 18 O 1.353749 4.029766 3.128513 5.266258 4.199656 + 19 H 1.841804 4.877916 3.763885 5.843529 4.558250 + 20 H 4.190545 4.666543 5.365768 4.786552 4.445758 + 21 C 4.920619 6.220835 6.783985 7.072780 6.501819 + 22 H 5.085113 6.914023 7.244219 7.714307 6.922037 + 23 H 5.515779 6.573326 7.236834 7.123576 6.639513 + 24 H 5.549039 6.529095 7.249543 7.652240 7.243097 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 3.726894 0.000000 + 18 O 5.203188 2.224229 0.000000 + 19 H 5.654440 2.177074 0.980544 0.000000 + 20 H 2.577493 4.381341 5.229219 5.765189 0.000000 + 21 C 5.130388 5.294237 5.393876 5.830490 2.715267 + 22 H 5.697215 5.317372 5.443930 5.710998 3.469832 + 23 H 4.931234 5.756972 6.178500 6.608354 2.407919 + 24 H 5.926027 6.091302 5.854394 6.370890 3.469760 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.094326 0.000000 + 23 H 1.094600 1.772607 0.000000 + 24 H 1.094263 1.774233 1.772672 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.034162 1.025774 -0.757243 + 2 6 0 2.400642 0.137510 -0.253121 + 3 6 0 1.551502 -0.827096 0.120810 + 4 7 0 0.184826 -0.877574 -0.040290 + 5 6 0 -0.652349 0.160485 -0.677728 + 6 6 0 -1.984675 -0.545917 -0.933887 + 7 6 0 -2.076949 -1.542361 0.211663 + 8 6 0 -0.637412 -2.009896 0.391562 + 9 1 0 -0.432419 -2.876283 -0.247551 + 10 1 0 -0.207251 0.489460 -1.623964 + 11 6 0 -0.866241 1.375939 0.229627 + 12 1 0 -1.942577 -1.086810 -1.887230 + 13 1 0 -2.843316 0.131876 -0.961071 + 14 1 0 -2.759928 -2.369627 -0.001052 + 15 1 0 -2.427408 -1.041242 1.121729 + 16 1 0 -0.440271 -2.284670 1.433076 + 17 8 0 -1.043563 1.393066 1.438352 + 18 8 0 -0.906635 2.537998 -0.463642 + 19 1 0 -1.038980 3.209604 0.238425 + 20 1 0 1.939502 -1.711360 0.625940 + 21 6 0 3.874576 0.081352 -0.017759 + 22 1 0 4.186304 0.932627 0.595189 + 23 1 0 4.179206 -0.837072 0.493950 + 24 1 0 4.406217 0.132123 -0.972847 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.3892601 0.8610419 0.6226879 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 639.5963388998 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 639.5953978647 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 639.5905060369 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18769 LenP2D= 39459. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.90D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9828300. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1797. + Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1792 1386. + Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1797. + Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1230 857. + Error on total polarization charges = 0.03637 + SCF Done: E(RM062X) = -517.868679522 A.U. after 13 cycles + NFock= 13 Conv=0.54D-08 -V/T= 2.0054 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.07 + (included in total energy above) + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.67405 -19.62384 -14.75609 -10.68094 -10.59164 + Alpha occ. eigenvalues -- -10.56121 -10.56066 -10.54365 -10.53225 -10.51811 + Alpha occ. eigenvalues -- -10.51128 -1.23635 -1.13419 -1.05515 -0.91061 + Alpha occ. eigenvalues -- -0.85679 -0.84636 -0.76548 -0.73214 -0.67741 + Alpha occ. eigenvalues -- -0.66719 -0.61593 -0.59912 -0.57997 -0.57579 + Alpha occ. eigenvalues -- -0.54156 -0.52852 -0.50759 -0.48821 -0.47967 + Alpha occ. eigenvalues -- -0.47619 -0.46547 -0.44288 -0.42554 -0.41169 + Alpha occ. eigenvalues -- -0.40955 -0.40746 -0.39746 -0.39689 -0.36814 + Alpha occ. eigenvalues -- -0.35349 -0.23616 + Alpha virt. eigenvalues -- 0.03547 0.06746 0.07128 0.08669 0.09694 + Alpha virt. eigenvalues -- 0.10412 0.11435 0.12203 0.12916 0.14244 + Alpha virt. eigenvalues -- 0.15472 0.15559 0.15984 0.16959 0.17388 + Alpha virt. eigenvalues -- 0.18612 0.19171 0.19620 0.20143 0.20942 + Alpha virt. eigenvalues -- 0.22352 0.24017 0.24235 0.25431 0.26638 + Alpha virt. eigenvalues -- 0.26949 0.27773 0.28737 0.29323 0.31016 + Alpha virt. eigenvalues -- 0.31600 0.33528 0.34240 0.34518 0.35082 + Alpha virt. eigenvalues -- 0.36779 0.36946 0.38537 0.39615 0.40843 + Alpha virt. eigenvalues -- 0.41202 0.42419 0.42928 0.43205 0.44110 + Alpha virt. eigenvalues -- 0.44307 0.44588 0.45951 0.46308 0.46835 + Alpha virt. eigenvalues -- 0.47207 0.48251 0.48444 0.48999 0.49932 + Alpha virt. eigenvalues -- 0.50502 0.51138 0.51384 0.52494 0.53018 + Alpha virt. eigenvalues -- 0.53573 0.54288 0.55861 0.56098 0.57942 + Alpha virt. eigenvalues -- 0.59126 0.59747 0.60925 0.61487 0.63117 + Alpha virt. eigenvalues -- 0.64130 0.66213 0.67461 0.67860 0.69523 + Alpha virt. eigenvalues -- 0.70147 0.70534 0.72282 0.72945 0.74840 + Alpha virt. eigenvalues -- 0.76214 0.77190 0.80228 0.81082 0.82985 + Alpha virt. eigenvalues -- 0.84283 0.85432 0.86132 0.86511 0.88040 + Alpha virt. eigenvalues -- 0.88639 0.89974 0.92013 0.92257 0.92725 + Alpha virt. eigenvalues -- 0.95558 0.96755 0.97373 0.97592 0.98908 + Alpha virt. eigenvalues -- 1.01038 1.01240 1.03173 1.03397 1.03834 + Alpha virt. eigenvalues -- 1.04896 1.05954 1.07197 1.07783 1.09132 + Alpha virt. eigenvalues -- 1.09738 1.10793 1.12824 1.13475 1.14795 + Alpha virt. eigenvalues -- 1.15789 1.16533 1.16649 1.17899 1.18500 + Alpha virt. eigenvalues -- 1.19563 1.20451 1.20988 1.22657 1.23061 + Alpha virt. eigenvalues -- 1.25293 1.26849 1.28097 1.29139 1.30372 + Alpha virt. eigenvalues -- 1.32130 1.33987 1.34558 1.35565 1.36182 + Alpha virt. eigenvalues -- 1.37502 1.39320 1.40432 1.40972 1.43090 + Alpha virt. eigenvalues -- 1.44334 1.45872 1.47025 1.48528 1.49020 + Alpha virt. eigenvalues -- 1.49861 1.50445 1.50632 1.51092 1.51613 + Alpha virt. eigenvalues -- 1.53517 1.54714 1.55226 1.56449 1.57298 + Alpha virt. eigenvalues -- 1.57619 1.58871 1.61507 1.61980 1.62443 + Alpha virt. eigenvalues -- 1.63647 1.66367 1.68153 1.68318 1.70108 + Alpha virt. eigenvalues -- 1.70645 1.72676 1.74164 1.74877 1.76609 + Alpha virt. eigenvalues -- 1.78304 1.80114 1.81344 1.84973 1.85849 + Alpha virt. eigenvalues -- 1.86838 1.88723 1.90104 1.90851 1.94314 + Alpha virt. eigenvalues -- 1.96497 1.97708 1.99150 2.03288 2.05339 + Alpha virt. eigenvalues -- 2.08660 2.10605 2.11440 2.12607 2.14039 + Alpha virt. eigenvalues -- 2.15776 2.16537 2.20551 2.21567 2.24684 + Alpha virt. eigenvalues -- 2.26562 2.28249 2.30024 2.32850 2.36732 + Alpha virt. eigenvalues -- 2.39159 2.41496 2.43776 2.45297 2.48493 + Alpha virt. eigenvalues -- 2.48810 2.49281 2.52620 2.55138 2.55527 + Alpha virt. eigenvalues -- 2.58243 2.59616 2.61948 2.62218 2.62680 + Alpha virt. eigenvalues -- 2.63966 2.64456 2.65889 2.68243 2.69975 + Alpha virt. eigenvalues -- 2.72707 2.73115 2.74241 2.76124 2.76977 + Alpha virt. eigenvalues -- 2.77154 2.77788 2.80903 2.82029 2.83773 + Alpha virt. eigenvalues -- 2.84040 2.85219 2.87649 2.87994 2.89018 + Alpha virt. eigenvalues -- 2.90233 2.91279 2.91911 2.92934 2.93462 + Alpha virt. eigenvalues -- 2.94736 2.96480 2.96768 2.98333 2.98960 + Alpha virt. eigenvalues -- 3.00751 3.02204 3.03104 3.03215 3.05342 + Alpha virt. eigenvalues -- 3.06277 3.06635 3.08165 3.08176 3.09713 + Alpha virt. eigenvalues -- 3.10523 3.12289 3.13313 3.14883 3.15658 + Alpha virt. eigenvalues -- 3.16544 3.18044 3.19324 3.19933 3.20803 + Alpha virt. eigenvalues -- 3.21026 3.22537 3.23236 3.24544 3.26176 + Alpha virt. eigenvalues -- 3.26832 3.28101 3.28890 3.30370 3.30994 + Alpha virt. eigenvalues -- 3.32575 3.32991 3.34233 3.36187 3.37298 + Alpha virt. eigenvalues -- 3.37505 3.39474 3.40354 3.40771 3.42632 + Alpha virt. eigenvalues -- 3.43730 3.45372 3.46872 3.47310 3.47877 + Alpha virt. eigenvalues -- 3.49654 3.50628 3.51206 3.52159 3.53692 + Alpha virt. eigenvalues -- 3.54455 3.55195 3.57331 3.58450 3.59398 + Alpha virt. eigenvalues -- 3.60333 3.61367 3.62638 3.63479 3.63945 + Alpha virt. eigenvalues -- 3.64227 3.66391 3.67521 3.68721 3.69092 + Alpha virt. eigenvalues -- 3.70444 3.71541 3.73769 3.75188 3.75882 + Alpha virt. eigenvalues -- 3.77209 3.78047 3.80174 3.80660 3.82345 + Alpha virt. eigenvalues -- 3.83434 3.84438 3.85702 3.86743 3.87656 + Alpha virt. eigenvalues -- 3.88451 3.89470 3.90617 3.90820 3.92660 + Alpha virt. eigenvalues -- 3.94355 3.95516 3.96188 3.96982 3.99584 + Alpha virt. eigenvalues -- 3.99940 4.01537 4.02861 4.03276 4.03972 + Alpha virt. eigenvalues -- 4.05171 4.05878 4.06655 4.07614 4.09046 + Alpha virt. eigenvalues -- 4.10976 4.11772 4.12412 4.14544 4.15556 + Alpha virt. eigenvalues -- 4.16328 4.17385 4.19376 4.19809 4.21023 + Alpha virt. eigenvalues -- 4.21913 4.22615 4.24192 4.26514 4.28569 + Alpha virt. eigenvalues -- 4.29150 4.30177 4.31198 4.34152 4.35861 + Alpha virt. eigenvalues -- 4.37090 4.38007 4.39520 4.40668 4.41734 + Alpha virt. eigenvalues -- 4.42853 4.45873 4.48956 4.50812 4.53232 + Alpha virt. eigenvalues -- 4.54423 4.56566 4.57083 4.59611 4.61503 + Alpha virt. eigenvalues -- 4.63231 4.64335 4.65259 4.67492 4.68720 + Alpha virt. eigenvalues -- 4.70086 4.70981 4.72527 4.74911 4.77340 + Alpha virt. eigenvalues -- 4.77414 4.79829 4.82997 4.83309 4.86022 + Alpha virt. eigenvalues -- 4.86727 4.87071 4.88312 4.88891 4.91743 + Alpha virt. eigenvalues -- 4.93788 4.96867 4.99564 5.02667 5.05998 + Alpha virt. eigenvalues -- 5.06998 5.08244 5.10674 5.13050 5.13874 + Alpha virt. eigenvalues -- 5.15465 5.18838 5.19609 5.20477 5.21856 + Alpha virt. eigenvalues -- 5.23544 5.25191 5.25961 5.28121 5.30543 + Alpha virt. eigenvalues -- 5.30607 5.31994 5.33380 5.34835 5.36243 + Alpha virt. eigenvalues -- 5.37649 5.39493 5.41161 5.42505 5.44014 + Alpha virt. eigenvalues -- 5.44753 5.48633 5.49792 5.50198 5.53160 + Alpha virt. eigenvalues -- 5.55008 5.55823 5.57112 5.57694 5.59393 + Alpha virt. eigenvalues -- 5.59996 5.62240 5.62784 5.67780 5.69163 + Alpha virt. eigenvalues -- 5.71398 5.78522 5.82919 5.90559 5.95422 + Alpha virt. eigenvalues -- 5.98008 6.01609 6.05452 6.15058 6.27284 + Alpha virt. eigenvalues -- 6.32326 6.36218 6.40309 6.45816 6.51104 + Alpha virt. eigenvalues -- 6.59647 6.68942 6.73196 6.80331 6.85601 + Alpha virt. eigenvalues -- 6.92570 7.05839 7.21205 7.32243 7.42279 + Alpha virt. eigenvalues -- 23.07283 23.12793 23.41072 23.47381 23.53900 + Alpha virt. eigenvalues -- 23.55883 23.60233 23.73085 33.42116 44.09412 + Alpha virt. eigenvalues -- 44.12035 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 H 0.526893 0.420341 -0.043086 -0.005368 0.012033 0.000791 + 2 C 0.420341 5.203661 0.578776 -0.089447 0.001708 0.001931 + 3 C -0.043086 0.578776 4.881922 0.375916 -0.091584 0.001863 + 4 N -0.005368 -0.089447 0.375916 6.624567 0.263465 -0.040530 + 5 C 0.012033 0.001708 -0.091584 0.263465 5.358612 0.227096 + 6 C 0.000791 0.001931 0.001863 -0.040530 0.227096 5.113815 + 7 C -0.000125 -0.000614 0.009215 -0.051835 -0.042233 0.207142 + 8 C -0.000161 0.002460 -0.062885 0.284749 -0.056052 -0.036200 + 9 H 0.000026 0.001904 -0.001931 -0.062057 -0.000508 -0.007879 + 10 H -0.003220 0.002064 -0.000403 -0.033119 0.433399 -0.013724 + 11 C -0.005545 0.003351 0.015292 -0.055154 0.211000 -0.029663 + 12 H 0.000001 0.000124 0.000239 0.001338 -0.049037 0.450380 + 13 H -0.000015 -0.000067 -0.000176 0.003011 -0.027427 0.436363 + 14 H 0.000004 0.000031 -0.000292 0.006010 0.006209 -0.035536 + 15 H 0.000015 -0.000018 -0.000085 0.001725 0.012336 -0.051305 + 16 H -0.000058 0.000153 -0.008565 -0.045188 0.004571 0.011704 + 17 O -0.000957 -0.002667 0.007430 0.006537 -0.097258 0.004800 + 18 O 0.004690 -0.002007 -0.001967 0.007082 -0.103965 -0.002858 + 19 H -0.000203 0.000293 -0.000045 -0.001199 0.019134 -0.000535 + 20 H 0.003649 -0.038887 0.413941 -0.022447 0.010354 -0.000603 + 21 C -0.023395 0.278625 -0.058821 0.005312 -0.001544 -0.000015 + 22 H -0.001912 -0.052277 -0.005335 0.000011 -0.000002 -0.000000 + 23 H 0.004278 -0.062506 0.008021 0.000314 0.000193 0.000003 + 24 H -0.003138 -0.055299 -0.001944 0.000113 0.000004 -0.000001 + 7 8 9 10 11 12 + 1 H -0.000125 -0.000161 0.000026 -0.003220 -0.005545 0.000001 + 2 C -0.000614 0.002460 0.001904 0.002064 0.003351 0.000124 + 3 C 0.009215 -0.062885 -0.001931 -0.000403 0.015292 0.000239 + 4 N -0.051835 0.284749 -0.062057 -0.033119 -0.055154 0.001338 + 5 C -0.042233 -0.056052 -0.000508 0.433399 0.211000 -0.049037 + 6 C 0.207142 -0.036200 -0.007879 -0.013724 -0.029663 0.450380 + 7 C 5.142565 0.238638 -0.033604 0.009638 0.000184 -0.041519 + 8 C 0.238638 4.992099 0.434818 0.002378 -0.006074 -0.002159 + 9 H -0.033604 0.434818 0.591501 0.002561 -0.002867 0.000630 + 10 H 0.009638 0.002378 0.002561 0.499940 -0.075877 -0.008985 + 11 C 0.000184 -0.006074 -0.002867 -0.075877 4.598831 0.003606 + 12 H -0.041519 -0.002159 0.000630 -0.008985 0.003606 0.523106 + 13 H -0.048396 0.010596 -0.000370 0.001925 -0.004833 -0.013088 + 14 H 0.440227 -0.037809 -0.006614 -0.000042 0.000886 -0.006651 + 15 H 0.445699 -0.050828 0.007162 0.000268 -0.005787 0.005078 + 16 H -0.026006 0.423841 -0.052852 -0.001167 0.003690 -0.000175 + 17 O -0.004825 0.006969 0.000194 0.003690 0.651710 -0.000241 + 18 O 0.000990 0.000166 0.000039 0.008787 0.358201 -0.000478 + 19 H -0.000199 0.000009 -0.000007 -0.001360 -0.030387 0.000063 + 20 H 0.000789 -0.005691 -0.001055 -0.000302 -0.000135 0.000003 + 21 C 0.000058 -0.000356 -0.000047 -0.000095 0.000467 0.000002 + 22 H -0.000001 0.000011 0.000021 0.000185 -0.000363 0.000000 + 23 H 0.000003 0.000098 0.000002 -0.000021 -0.000026 0.000000 + 24 H -0.000004 0.000030 -0.000040 -0.000277 0.000181 -0.000001 + 13 14 15 16 17 18 + 1 H -0.000015 0.000004 0.000015 -0.000058 -0.000957 0.004690 + 2 C -0.000067 0.000031 -0.000018 0.000153 -0.002667 -0.002007 + 3 C -0.000176 -0.000292 -0.000085 -0.008565 0.007430 -0.001967 + 4 N 0.003011 0.006010 0.001725 -0.045188 0.006537 0.007082 + 5 C -0.027427 0.006209 0.012336 0.004571 -0.097258 -0.103965 + 6 C 0.436363 -0.035536 -0.051305 0.011704 0.004800 -0.002858 + 7 C -0.048396 0.440227 0.445699 -0.026006 -0.004825 0.000990 + 8 C 0.010596 -0.037809 -0.050828 0.423841 0.006969 0.000166 + 9 H -0.000370 -0.006614 0.007162 -0.052852 0.000194 0.000039 + 10 H 0.001925 -0.000042 0.000268 -0.001167 0.003690 0.008787 + 11 C -0.004833 0.000886 -0.005787 0.003690 0.651710 0.358201 + 12 H -0.013088 -0.006651 0.005078 -0.000175 -0.000241 -0.000478 + 13 H 0.506532 -0.001198 -0.004492 -0.000171 -0.001007 0.003120 + 14 H -0.001198 0.520859 -0.015776 0.001520 0.000411 0.000007 + 15 H -0.004492 -0.015776 0.533197 -0.012382 0.005279 0.000184 + 16 H -0.000171 0.001520 -0.012382 0.571678 -0.000609 -0.000046 + 17 O -0.001007 0.000411 0.005279 -0.000609 7.902139 -0.102399 + 18 O 0.003120 0.000007 0.000184 -0.000046 -0.102399 7.863026 + 19 H -0.000161 -0.000006 -0.000029 0.000011 0.007689 0.308047 + 20 H 0.000025 -0.000030 -0.000016 0.000636 0.000003 -0.000011 + 21 C -0.000001 -0.000001 -0.000001 0.000029 -0.000006 0.000013 + 22 H -0.000000 0.000000 0.000001 -0.000039 0.000017 0.000010 + 23 H -0.000000 -0.000000 0.000000 -0.000007 -0.000002 0.000001 + 24 H 0.000000 0.000000 -0.000000 0.000023 -0.000002 -0.000004 + 19 20 21 22 23 24 + 1 H -0.000203 0.003649 -0.023395 -0.001912 0.004278 -0.003138 + 2 C 0.000293 -0.038887 0.278625 -0.052277 -0.062506 -0.055299 + 3 C -0.000045 0.413941 -0.058821 -0.005335 0.008021 -0.001944 + 4 N -0.001199 -0.022447 0.005312 0.000011 0.000314 0.000113 + 5 C 0.019134 0.010354 -0.001544 -0.000002 0.000193 0.000004 + 6 C -0.000535 -0.000603 -0.000015 -0.000000 0.000003 -0.000001 + 7 C -0.000199 0.000789 0.000058 -0.000001 0.000003 -0.000004 + 8 C 0.000009 -0.005691 -0.000356 0.000011 0.000098 0.000030 + 9 H -0.000007 -0.001055 -0.000047 0.000021 0.000002 -0.000040 + 10 H -0.001360 -0.000302 -0.000095 0.000185 -0.000021 -0.000277 + 11 C -0.030387 -0.000135 0.000467 -0.000363 -0.000026 0.000181 + 12 H 0.000063 0.000003 0.000002 0.000000 0.000000 -0.000001 + 13 H -0.000161 0.000025 -0.000001 -0.000000 -0.000000 0.000000 + 14 H -0.000006 -0.000030 -0.000001 0.000000 -0.000000 0.000000 + 15 H -0.000029 -0.000016 -0.000001 0.000001 0.000000 -0.000000 + 16 H 0.000011 0.000636 0.000029 -0.000039 -0.000007 0.000023 + 17 O 0.007689 0.000003 -0.000006 0.000017 -0.000002 -0.000002 + 18 O 0.308047 -0.000011 0.000013 0.000010 0.000001 -0.000004 + 19 H 0.423773 -0.000002 0.000000 -0.000008 -0.000000 0.000002 + 20 H -0.000002 0.530618 -0.004309 -0.000079 0.002406 0.000223 + 21 C 0.000000 -0.004309 4.878988 0.420284 0.431415 0.421222 + 22 H -0.000008 -0.000079 0.420284 0.588638 -0.026050 -0.040203 + 23 H -0.000000 0.002406 0.431415 -0.026050 0.572525 -0.027045 + 24 H 0.000002 0.000223 0.421222 -0.040203 -0.027045 0.590517 + Mulliken charges: + 1 + 1 H 0.114462 + 2 C -0.191633 + 3 C -0.015494 + 4 N -0.173804 + 5 C -0.090505 + 6 C -0.237038 + 7 C -0.245786 + 8 C -0.138645 + 9 H 0.130973 + 10 H 0.173758 + 11 C 0.369314 + 12 H 0.137764 + 13 H 0.139832 + 14 H 0.127790 + 15 H 0.129776 + 16 H 0.129408 + 17 O -0.386895 + 18 O -0.340626 + 19 H 0.275121 + 20 H 0.110920 + 21 C -0.347824 + 22 H 0.117091 + 23 H 0.096399 + 24 H 0.115644 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 C -0.077172 + 3 C 0.095426 + 4 N -0.173804 + 5 C 0.083252 + 6 C 0.040558 + 7 C 0.011779 + 8 C 0.121736 + 11 C 0.369314 + 17 O -0.386895 + 18 O -0.065505 + 21 C -0.018690 + Electronic spatial extent (au): = 1967.1280 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.6345 Y= -1.1067 Z= -1.7564 Tot= 2.6422 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -64.9566 YY= -58.6806 ZZ= -71.9144 + XY= 1.0574 XZ= 3.2943 YZ= -1.4459 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.2272 YY= 6.5032 ZZ= -6.7305 + XY= 1.0574 XZ= 3.2943 YZ= -1.4459 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -21.7001 YYY= 32.3408 ZZZ= -6.5056 XYY= -11.4688 + XXY= 1.0847 XXZ= -0.7765 XZZ= -1.6655 YZZ= -5.0520 + YYZ= 10.0243 XYZ= -3.6812 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1566.3740 YYYY= -676.3354 ZZZZ= -264.0274 XXXY= -11.4491 + XXXZ= 8.2023 YYYX= -40.1724 YYYZ= 29.4951 ZZZX= 6.2125 + ZZZY= -9.0766 XXYY= -375.5468 XXZZ= -310.5746 YYZZ= -188.5499 + XXYZ= -4.4627 YYXZ= 0.1795 ZZXY= 7.8056 + N-N= 6.395905060369D+02 E-N=-2.486707806886D+03 KE= 5.150904939150D+02 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18769 LenP2D= 39459. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.002476832 -0.000071917 0.000581988 + 2 6 -0.005502107 -0.001137093 0.000425830 + 3 6 -0.005107803 -0.002119581 0.001539635 + 4 7 -0.024181382 0.009384455 -0.001276731 + 5 6 0.021577616 -0.003610551 0.002143868 + 6 6 -0.007485460 -0.004409766 -0.000802794 + 7 6 -0.001406057 -0.001257925 0.006943206 + 8 6 0.005298513 -0.003986225 0.000908604 + 9 1 0.000220216 -0.001013807 0.002089437 + 10 1 0.000773859 0.003344439 0.004877576 + 11 6 -0.002870070 0.013865457 0.019356477 + 12 1 0.001827129 0.004931569 0.002164076 + 13 1 0.004069794 0.000479393 -0.001820376 + 14 1 0.002375138 0.002890602 -0.000291401 + 15 1 0.001855217 -0.001359088 -0.003411124 + 16 1 0.001547463 0.000758308 -0.003279412 + 17 8 0.004462880 -0.013269259 -0.031058751 + 18 8 0.003970529 -0.004958118 0.013906110 + 19 1 -0.001907639 -0.001784031 -0.010987251 + 20 1 -0.000912705 0.001624961 -0.001086651 + 21 6 0.000329859 -0.000256909 -0.000008233 + 22 1 0.002948598 -0.001070955 -0.001981231 + 23 1 -0.002182788 0.001591155 -0.001054863 + 24 1 0.002776033 0.001434886 0.002122011 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031058751 RMS 0.007147317 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.031943223 RMS 0.005145110 + Search for a local minimum. + Step number 1 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00345 0.00603 0.00655 0.00771 0.00850 + Eigenvalues --- 0.01015 0.01712 0.01995 0.02304 0.02476 + Eigenvalues --- 0.02708 0.02904 0.03116 0.04662 0.04980 + Eigenvalues --- 0.05244 0.05476 0.05869 0.06157 0.06454 + Eigenvalues --- 0.06624 0.06888 0.06958 0.07197 0.07484 + Eigenvalues --- 0.08377 0.09358 0.10761 0.13680 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.19190 0.21227 0.22000 0.22000 0.24983 + Eigenvalues --- 0.24993 0.25000 0.27444 0.28884 0.29103 + Eigenvalues --- 0.29259 0.33051 0.33631 0.34027 0.34080 + Eigenvalues --- 0.34104 0.34134 0.34236 0.34286 0.34317 + Eigenvalues --- 0.34325 0.34325 0.34394 0.34838 0.35245 + Eigenvalues --- 0.35384 0.49643 0.51279 0.54232 0.57564 + Eigenvalues --- 0.94598 + RFO step: Lambda=-1.05883487D-02 EMin= 3.45472817D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.07363959 RMS(Int)= 0.00116830 + Iteration 2 RMS(Cart)= 0.00188405 RMS(Int)= 0.00021125 + Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00021125 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021125 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05056 0.00097 0.00000 0.00267 0.00267 2.05322 + R2 2.52922 -0.00160 0.00000 -0.00273 -0.00273 2.52649 + R3 2.82261 0.00403 0.00000 0.01182 0.01182 2.83444 + R4 2.60227 -0.00998 0.00000 -0.01967 -0.01967 2.58260 + R5 2.05939 -0.00214 0.00000 -0.00596 -0.00596 2.05343 + R6 2.79319 -0.02438 0.00000 -0.06919 -0.06903 2.72416 + R7 2.76748 -0.00302 0.00000 -0.00877 -0.00860 2.75888 + R8 2.89055 0.00139 0.00000 0.00386 0.00385 2.89440 + R9 2.07156 -0.00343 0.00000 -0.00974 -0.00974 2.06181 + R10 2.89466 -0.01051 0.00000 -0.03466 -0.03466 2.85999 + R11 2.87443 0.00506 0.00000 0.01858 0.01831 2.89274 + R12 2.07285 -0.00456 0.00000 -0.01299 -0.01299 2.05986 + R13 2.06785 -0.00338 0.00000 -0.00956 -0.00956 2.05829 + R14 2.88034 -0.00062 0.00000 -0.00160 -0.00162 2.87872 + R15 2.06671 -0.00369 0.00000 -0.01041 -0.01041 2.05629 + R16 2.07196 -0.00399 0.00000 -0.01136 -0.01136 2.06059 + R17 2.07105 -0.00031 0.00000 -0.00087 -0.00087 2.07018 + R18 2.06933 -0.00260 0.00000 -0.00736 -0.00736 2.06197 + R19 2.30883 -0.03194 0.00000 -0.03339 -0.03339 2.27544 + R20 2.55821 -0.00749 0.00000 -0.01355 -0.01355 2.54466 + R21 1.85296 -0.00858 0.00000 -0.01638 -0.01638 1.83657 + R22 2.06798 -0.00111 0.00000 -0.00315 -0.00315 2.06483 + R23 2.06849 -0.00270 0.00000 -0.00765 -0.00765 2.06084 + R24 2.06786 -0.00098 0.00000 -0.00277 -0.00277 2.06509 + A1 2.10075 -0.00189 0.00000 -0.01175 -0.01176 2.08900 + A2 2.02334 0.00277 0.00000 0.01556 0.01555 2.03889 + A3 2.15909 -0.00088 0.00000 -0.00381 -0.00381 2.15528 + A4 2.24387 -0.00723 0.00000 -0.03135 -0.03136 2.21251 + A5 2.08107 0.00333 0.00000 0.01402 0.01402 2.09508 + A6 1.95825 0.00390 0.00000 0.01733 0.01732 1.97557 + A7 2.19793 -0.01411 0.00000 -0.05438 -0.05445 2.14347 + A8 2.15443 0.00107 0.00000 0.00381 0.00374 2.15817 + A9 1.93069 0.01304 0.00000 0.05058 0.05071 1.98140 + A10 1.81442 -0.00270 0.00000 -0.01372 -0.01401 1.80042 + A11 1.93162 0.00196 0.00000 0.01723 0.01689 1.94850 + A12 1.96156 -0.00122 0.00000 -0.01973 -0.01957 1.94199 + A13 1.92591 0.00244 0.00000 0.03581 0.03591 1.96182 + A14 1.92199 0.00219 0.00000 0.00506 0.00485 1.92684 + A15 1.90697 -0.00248 0.00000 -0.02230 -0.02239 1.88458 + A16 1.80210 -0.00152 0.00000 0.00167 0.00105 1.80315 + A17 1.91755 -0.00129 0.00000 -0.02446 -0.02434 1.89321 + A18 1.98404 -0.00107 0.00000 -0.01696 -0.01684 1.96719 + A19 1.91118 0.00195 0.00000 0.01843 0.01872 1.92990 + A20 1.95722 0.00213 0.00000 0.02122 0.02123 1.97845 + A21 1.89016 -0.00015 0.00000 0.00062 -0.00024 1.88992 + A22 1.80548 -0.00118 0.00000 -0.00132 -0.00137 1.80411 + A23 1.96809 0.00109 0.00000 0.00169 0.00200 1.97009 + A24 1.92313 -0.00038 0.00000 -0.00138 -0.00168 1.92145 + A25 1.96138 0.00001 0.00000 -0.00169 -0.00169 1.95969 + A26 1.92208 0.00018 0.00000 -0.00441 -0.00440 1.91769 + A27 1.88341 0.00024 0.00000 0.00650 0.00649 1.88990 + A28 1.83205 -0.00777 0.00000 -0.03240 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0.00430 -3.14117 + D4 -0.00112 0.00037 0.00000 0.00861 0.00863 0.00752 + D5 1.03870 0.00019 0.00000 0.00114 0.00133 1.04002 + D6 3.14081 -0.00009 0.00000 -0.00215 -0.00217 3.13864 + D7 -1.03999 -0.00028 0.00000 -0.00436 -0.00458 -1.04457 + D8 -2.10178 0.00035 0.00000 0.00685 0.00707 -2.09471 + D9 0.00034 0.00007 0.00000 0.00356 0.00357 0.00391 + D10 2.10272 -0.00012 0.00000 0.00135 0.00116 2.10388 + D11 -0.00312 0.00078 0.00000 0.02200 0.02212 0.01901 + D12 3.11918 0.00060 0.00000 0.02274 0.02261 -3.14139 + D13 3.13587 0.00064 0.00000 0.01792 0.01804 -3.12927 + D14 -0.02501 0.00046 0.00000 0.01865 0.01854 -0.00648 + D15 2.88171 0.00070 0.00000 0.03268 0.03253 2.91424 + D16 0.81398 -0.00160 0.00000 -0.01004 -0.01018 0.80380 + D17 -1.32342 0.00105 0.00000 0.02024 0.02035 -1.30307 + D18 -0.24268 0.00093 0.00000 0.03231 0.03240 -0.21028 + D19 -2.31041 -0.00136 0.00000 -0.01041 -0.01031 -2.32072 + D20 1.83537 0.00128 0.00000 0.01988 0.02022 1.85560 + D21 2.99542 -0.00099 0.00000 -0.02934 -0.02936 2.96606 + D22 -1.21680 -0.00059 0.00000 -0.01744 -0.01755 -1.23435 + D23 0.89120 -0.00054 0.00000 -0.02065 -0.02096 0.87024 + D24 -0.16286 -0.00140 0.00000 -0.02969 -0.02991 -0.19277 + D25 1.90810 -0.00100 0.00000 -0.01778 -0.01809 1.89000 + D26 -2.26708 -0.00095 0.00000 -0.02099 -0.02151 -2.28859 + D27 0.54903 -0.00139 0.00000 -0.02576 -0.02538 0.52365 + D28 -1.48830 -0.00227 0.00000 -0.03698 -0.03662 -1.52492 + D29 2.67377 -0.00038 0.00000 -0.00802 -0.00806 2.66571 + D30 2.62067 0.00059 0.00000 0.00418 0.00433 2.62500 + D31 0.58334 -0.00030 0.00000 -0.00704 -0.00691 0.57643 + D32 -1.53777 0.00160 0.00000 0.02192 0.02165 -1.51613 + D33 -1.55587 0.00049 0.00000 0.00280 0.00310 -1.55277 + D34 2.68999 -0.00039 0.00000 -0.00842 -0.00815 2.68184 + D35 0.56887 0.00150 0.00000 0.02054 0.02041 0.58928 + D36 -0.67075 0.00153 0.00000 0.04574 0.04582 -0.62493 + D37 2.52089 0.00112 0.00000 0.03259 0.03284 2.55373 + D38 1.34319 -0.00117 0.00000 0.02009 0.02003 1.36322 + D39 -1.74836 -0.00157 0.00000 0.00693 0.00705 -1.74131 + D40 -2.82201 0.00164 0.00000 0.05332 0.05304 -2.76897 + D41 0.36962 0.00124 0.00000 0.04017 0.04006 0.40968 + D42 -0.64928 0.00009 0.00000 0.00281 0.00286 -0.64642 + D43 -2.77262 0.00025 0.00000 0.00480 0.00472 -2.76791 + D44 1.40500 -0.00052 0.00000 -0.00367 -0.00375 1.40125 + D45 1.39255 -0.00131 0.00000 -0.01626 -0.01634 1.37621 + D46 -0.73079 -0.00115 0.00000 -0.01428 -0.01448 -0.74528 + D47 -2.83636 -0.00192 0.00000 -0.02275 -0.02295 -2.85931 + D48 -2.79199 0.00120 0.00000 0.01074 0.01101 -2.78097 + D49 1.36786 0.00136 0.00000 0.01272 0.01287 1.38073 + D50 -0.73770 0.00059 0.00000 0.00426 0.00440 -0.73330 + D51 0.50411 -0.00025 0.00000 0.00994 0.00936 0.51347 + D52 -1.55529 -0.00079 0.00000 -0.00696 -0.00726 -1.56256 + D53 2.61835 -0.00204 0.00000 -0.01814 -0.01859 2.59976 + D54 2.63195 0.00032 0.00000 0.01023 0.00999 2.64194 + D55 0.57255 -0.00022 0.00000 -0.00667 -0.00663 0.56592 + D56 -1.53699 -0.00147 0.00000 -0.01784 -0.01796 -1.55495 + D57 -1.55091 0.00075 0.00000 0.01430 0.01406 -1.53684 + D58 2.67288 0.00021 0.00000 -0.00260 -0.00256 2.67032 + D59 0.56334 -0.00104 0.00000 -0.01377 -0.01389 0.54945 + D60 -3.13440 -0.00164 0.00000 -0.03772 -0.03745 3.11134 + D61 0.05236 -0.00119 0.00000 -0.04648 -0.04676 0.00560 + Item Value Threshold Converged? + Maximum Force 0.031943 0.000450 NO + RMS Force 0.005145 0.000300 NO + Maximum Displacement 0.286425 0.001800 NO + RMS Displacement 0.074470 0.001200 NO + Predicted change in Energy=-5.635357D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.375647 1.467676 -0.759873 + 2 6 0 1.989587 0.697231 -0.301600 + 3 6 0 1.407729 -0.375278 0.244864 + 4 7 0 0.068426 -0.642541 0.295655 + 5 6 0 -0.924572 0.229695 -0.279901 + 6 6 0 -2.191436 -0.631083 -0.271844 + 7 6 0 -1.989047 -1.544837 0.939503 + 8 6 0 -0.494815 -1.840026 0.912256 + 9 1 0 -0.273677 -2.728887 0.311319 + 10 1 0 -0.645369 0.549306 -1.285047 + 11 6 0 -1.123344 1.468851 0.565968 + 12 1 0 -2.218132 -1.214972 -1.191913 + 13 1 0 -3.102949 -0.037335 -0.217356 + 14 1 0 -2.589568 -2.450967 0.890905 + 15 1 0 -2.245280 -1.013406 1.856532 + 16 1 0 -0.091415 -1.993406 1.914428 + 17 8 0 -1.077130 1.507608 1.768568 + 18 8 0 -1.410215 2.549736 -0.184139 + 19 1 0 -1.551414 3.296465 0.421663 + 20 1 0 2.015421 -1.142645 0.716689 + 21 6 0 3.473330 0.916437 -0.316320 + 22 1 0 3.745035 1.837646 0.204697 + 23 1 0 3.998737 0.092602 0.167981 + 24 1 0 3.854454 1.001831 -1.336935 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.086519 0.000000 + 3 C 2.099287 1.336959 0.000000 + 4 N 2.697403 2.417139 1.366653 0.000000 + 5 C 2.655933 2.951506 2.465968 1.441564 0.000000 + 6 C 4.167379 4.387056 3.645053 2.330057 1.531649 + 7 C 4.825379 4.732520 3.659027 2.337066 2.401878 + 8 C 4.151570 3.752782 2.492102 1.459934 2.426865 + 9 H 4.634530 4.151665 2.893272 2.114267 3.086489 + 10 H 2.281166 2.816389 2.722259 2.104429 1.091065 + 11 C 2.828924 3.322411 3.148055 2.439541 1.513444 + 12 H 4.505387 4.706813 3.989522 2.787272 2.142925 + 13 H 4.755755 5.145932 4.546875 3.269110 2.195574 + 14 H 5.814100 5.683475 4.550191 3.269505 3.365850 + 15 H 5.110035 5.051527 4.043409 2.815513 2.802484 + 16 H 4.613377 4.059665 2.766444 2.114430 3.232864 + 17 O 3.522886 3.787752 3.470080 2.846913 2.419207 + 18 O 3.043575 3.873529 4.084184 3.550663 2.372258 + 19 H 3.648037 4.451720 4.719054 4.260930 3.207834 + 20 H 3.066484 2.103028 1.086628 2.053816 3.394123 + 21 C 2.213792 1.499920 2.500032 3.794508 4.451346 + 22 H 2.584816 2.153713 3.218951 4.435882 4.962416 + 23 H 3.103602 2.150061 2.634036 4.000509 4.945540 + 24 H 2.587373 2.154629 3.222574 4.438842 4.955059 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.530775 0.000000 + 8 C 2.396280 1.523354 0.000000 + 9 H 2.901494 2.176943 1.095492 0.000000 + 10 H 2.193222 3.337593 3.249571 3.665118 0.000000 + 11 C 2.500494 3.157734 3.385798 4.290429 2.121386 + 12 H 1.090031 2.168923 2.790706 2.886616 2.365361 + 13 H 1.089202 2.202650 3.365721 3.940651 2.742957 + 14 H 2.196013 1.088144 2.182130 2.403437 4.185249 + 15 H 2.163112 1.090420 2.153853 3.036079 3.856332 + 16 H 3.323522 2.180069 1.091149 1.773164 4.124183 + 17 O 3.158948 3.291863 3.504142 4.551593 3.229446 + 18 O 3.276523 4.285224 4.616280 5.422274 2.408050 + 19 H 4.039333 4.888547 5.266936 6.160329 3.358669 + 20 H 4.351614 4.030777 2.612637 2.814331 3.734896 + 21 C 5.872510 6.121480 4.985344 5.265205 4.246987 + 22 H 6.446968 6.697822 5.657052 6.083966 4.811944 + 23 H 6.247833 6.255398 4.947828 5.121999 4.887493 + 24 H 6.352450 6.768619 5.661374 5.803143 4.522818 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 3.389928 0.000000 + 13 H 2.607878 1.766209 0.000000 + 14 H 4.197662 2.450262 2.705074 0.000000 + 15 H 3.014282 3.055222 2.447309 1.765658 0.000000 + 16 H 3.856221 3.844248 4.176129 2.738198 2.367042 + 17 O 1.204112 4.180763 3.230276 4.327595 2.779897 + 18 O 1.346576 3.980121 3.091826 5.249155 4.190186 + 19 H 1.882615 4.837479 3.732269 5.859260 4.595138 + 20 H 4.085887 4.644455 5.319010 4.790405 4.412428 + 21 C 4.713067 6.140220 6.645820 7.039569 6.414677 + 22 H 4.895676 6.843125 7.112564 7.680512 6.836734 + 23 H 5.318662 6.496809 7.113320 7.099163 6.562180 + 24 H 5.349545 6.466186 7.123117 7.642677 7.173993 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 3.640056 0.000000 + 18 O 5.175264 2.238312 0.000000 + 19 H 5.687062 2.288910 0.971873 0.000000 + 20 H 2.568488 4.206443 5.116654 5.702197 0.000000 + 21 C 5.113788 5.040131 5.151130 5.608671 2.726247 + 22 H 5.684935 5.080147 5.218703 5.497962 3.483653 + 23 H 4.912316 5.507136 5.951324 6.413522 2.400096 + 24 H 5.925596 5.849828 5.607289 6.130368 3.492592 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092661 0.000000 + 23 H 1.090552 1.763772 0.000000 + 24 H 1.092796 1.757040 1.764168 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.945674 0.913770 -0.712088 + 2 6 0 2.299768 -0.003476 -0.249704 + 3 6 0 1.422254 -0.947363 0.105972 + 4 7 0 0.065656 -0.905150 -0.054028 + 5 6 0 -0.613585 0.204715 -0.674462 + 6 6 0 -2.021863 -0.343600 -0.923565 + 7 6 0 -2.212640 -1.353609 0.210788 + 8 6 0 -0.831816 -1.979117 0.361360 + 9 1 0 -0.717044 -2.855469 -0.285892 + 10 1 0 -0.118980 0.514756 -1.596233 + 11 6 0 -0.669287 1.400975 0.250942 + 12 1 0 -2.030454 -0.847130 -1.890287 + 13 1 0 -2.780765 0.437559 -0.938393 + 14 1 0 -2.979589 -2.094231 -0.006763 + 15 1 0 -2.487625 -0.836410 1.130518 + 16 1 0 -0.632089 -2.282946 1.390147 + 17 8 0 -0.803570 1.352631 1.446565 + 18 8 0 -0.595651 2.563679 -0.424310 + 19 1 0 -0.664817 3.283407 0.225109 + 20 1 0 1.768880 -1.861046 0.581150 + 21 6 0 3.779603 -0.127553 -0.038867 + 22 1 0 4.159317 0.672976 0.600570 + 23 1 0 4.032778 -1.078142 0.431862 + 24 1 0 4.324287 -0.067343 -0.984328 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4193719 0.9056027 0.6503938 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 647.6696968249 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 647.6687601415 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 647.6638416572 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18823 LenP2D= 39699. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.61D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-170633.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999073 -0.009593 -0.003735 0.041796 Ang= -4.93 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9644547. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1770. + Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1793 1750. + Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1770. + Iteration 1 A^-1*A deviation from orthogonality is 1.86D-14 for 1200 1133. + Error on total polarization charges = 0.03568 + SCF Done: E(RM062X) = -517.874464050 A.U. after 12 cycles + NFock= 12 Conv=0.37D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.09 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18823 LenP2D= 39699. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000389920 -0.000276281 0.000311995 + 2 6 0.001709417 0.003526309 -0.001297119 + 3 6 -0.000050777 -0.001968190 0.001729789 + 4 7 -0.004504105 -0.001258319 -0.000277612 + 5 6 0.007414161 -0.005208608 0.000699105 + 6 6 -0.004460398 -0.001455287 0.000128019 + 7 6 -0.001533683 -0.000008991 0.000536391 + 8 6 0.001558463 0.001307646 -0.000852812 + 9 1 -0.000133842 0.000023669 0.000133572 + 10 1 -0.000227197 -0.000464123 -0.001029847 + 11 6 -0.001175588 0.008197709 0.004488111 + 12 1 0.000181437 0.000091383 0.000061833 + 13 1 0.000004416 -0.000052331 -0.000104078 + 14 1 -0.000326001 0.000373920 -0.000628632 + 15 1 0.000378330 0.000179491 -0.000630664 + 16 1 0.000735172 0.000197075 -0.000476542 + 17 8 0.000348897 -0.000213977 -0.005667976 + 18 8 0.000643141 -0.002615495 0.005234439 + 19 1 -0.000584181 -0.000588340 -0.002002447 + 20 1 0.000466534 0.000430275 -0.000501219 + 21 6 -0.001709301 -0.000258568 0.000084269 + 22 1 0.000534587 0.000110064 -0.000192460 + 23 1 -0.000139368 -0.000290179 0.000127697 + 24 1 0.000479969 0.000221149 0.000126189 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008197709 RMS 0.002129553 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005646956 RMS 0.001092471 + Search for a local minimum. + Step number 2 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -5.78D-03 DEPred=-5.64D-03 R= 1.03D+00 + TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 5.0454D-01 7.5547D-01 + Trust test= 1.03D+00 RLast= 2.52D-01 DXMaxT set to 5.05D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00344 0.00595 0.00662 0.00817 0.00850 + Eigenvalues --- 0.01002 0.01698 0.01985 0.02300 0.02476 + Eigenvalues --- 0.02727 0.02905 0.03086 0.04675 0.04935 + Eigenvalues --- 0.05286 0.05625 0.05909 0.06154 0.06460 + Eigenvalues --- 0.06711 0.06872 0.07013 0.07207 0.07227 + Eigenvalues --- 0.08208 0.09297 0.10635 0.13550 0.15302 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16047 + Eigenvalues --- 0.19355 0.21325 0.21896 0.22231 0.24486 + Eigenvalues --- 0.24999 0.25070 0.27534 0.28320 0.29033 + Eigenvalues --- 0.30922 0.32869 0.33406 0.34032 0.34072 + Eigenvalues --- 0.34133 0.34203 0.34240 0.34304 0.34319 + Eigenvalues --- 0.34324 0.34373 0.34532 0.34835 0.35318 + Eigenvalues --- 0.35485 0.50150 0.51026 0.53968 0.57904 + Eigenvalues --- 0.91802 + RFO step: Lambda=-1.05939469D-03 EMin= 3.43640772D-03 + Quartic linear search produced a step of 0.07262. + Iteration 1 RMS(Cart)= 0.05436297 RMS(Int)= 0.00209069 + Iteration 2 RMS(Cart)= 0.00324507 RMS(Int)= 0.00008652 + Iteration 3 RMS(Cart)= 0.00001426 RMS(Int)= 0.00008619 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008619 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05322 -0.00055 0.00019 -0.00166 -0.00146 2.05176 + R2 2.52649 0.00332 -0.00020 0.00617 0.00597 2.53245 + R3 2.83444 -0.00086 0.00086 -0.00281 -0.00195 2.83249 + R4 2.58260 0.00192 -0.00143 0.00416 0.00273 2.58533 + R5 2.05343 -0.00026 -0.00043 -0.00078 -0.00122 2.05221 + R6 2.72416 -0.00310 -0.00501 -0.00994 -0.01499 2.70917 + R7 2.75888 -0.00153 -0.00062 -0.00548 -0.00612 2.75276 + R8 2.89440 0.00344 0.00028 0.01340 0.01368 2.90808 + R9 2.06181 0.00075 -0.00071 0.00238 0.00167 2.06349 + R10 2.85999 0.00518 -0.00252 0.01900 0.01649 2.87648 + R11 2.89274 -0.00111 0.00133 -0.00319 -0.00186 2.89088 + R12 2.05986 -0.00011 -0.00094 -0.00031 -0.00125 2.05861 + R13 2.05829 -0.00003 -0.00069 -0.00007 -0.00077 2.05752 + R14 2.87872 0.00189 -0.00012 0.00685 0.00678 2.88550 + R15 2.05629 -0.00010 -0.00076 -0.00029 -0.00105 2.05525 + R16 2.06059 -0.00053 -0.00083 -0.00163 -0.00245 2.05814 + R17 2.07018 -0.00012 -0.00006 -0.00036 -0.00042 2.06976 + R18 2.06197 -0.00020 -0.00053 -0.00060 -0.00113 2.06084 + R19 2.27544 -0.00565 -0.00243 -0.00637 -0.00880 2.26664 + R20 2.54466 -0.00440 -0.00098 -0.00863 -0.00962 2.53504 + R21 1.83657 -0.00161 -0.00119 -0.00332 -0.00451 1.83207 + R22 2.06483 0.00013 -0.00023 0.00041 0.00018 2.06501 + R23 2.06084 0.00021 -0.00056 0.00067 0.00012 2.06096 + R24 2.06509 0.00007 -0.00020 0.00023 0.00003 2.06511 + A1 2.08900 0.00077 -0.00085 0.00402 0.00316 2.09216 + A2 2.03889 0.00055 0.00113 0.00235 0.00348 2.04237 + A3 2.15528 -0.00132 -0.00028 -0.00639 -0.00667 2.14861 + A4 2.21251 0.00064 -0.00228 0.00324 0.00096 2.21347 + A5 2.09508 -0.00106 0.00102 -0.00655 -0.00554 2.08955 + A6 1.97557 0.00042 0.00126 0.00326 0.00451 1.98008 + A7 2.14347 -0.00111 -0.00395 -0.00373 -0.00761 2.13587 + A8 2.15817 0.00064 0.00027 0.00349 0.00384 2.16201 + A9 1.98140 0.00048 0.00368 0.00043 0.00389 1.98530 + A10 1.80042 0.00052 -0.00102 0.00699 0.00581 1.80623 + A11 1.94850 -0.00014 0.00123 0.00100 0.00226 1.95076 + A12 1.94199 0.00050 -0.00142 0.00785 0.00648 1.94846 + A13 1.96182 -0.00051 0.00261 -0.01254 -0.00990 1.95192 + A14 1.92684 -0.00049 0.00035 -0.00169 -0.00135 1.92549 + A15 1.88458 0.00012 -0.00163 -0.00128 -0.00299 1.88159 + A16 1.80315 -0.00098 0.00008 -0.00146 -0.00159 1.80156 + A17 1.89321 0.00000 -0.00177 -0.00302 -0.00473 1.88848 + A18 1.96719 0.00051 -0.00122 0.00323 0.00205 1.96924 + A19 1.92990 0.00018 0.00136 -0.00323 -0.00182 1.92807 + A20 1.97845 0.00043 0.00154 0.00386 0.00545 1.98389 + A21 1.88992 -0.00016 -0.00002 0.00019 0.00009 1.89000 + A22 1.80411 -0.00034 -0.00010 -0.00055 -0.00068 1.80343 + A23 1.97009 -0.00048 0.00014 -0.00606 -0.00583 1.96426 + A24 1.92145 0.00011 -0.00012 -0.00253 -0.00272 1.91873 + A25 1.95969 0.00071 -0.00012 0.00609 0.00596 1.96565 + A26 1.91769 -0.00019 -0.00032 -0.00139 -0.00169 1.91599 + A27 1.88990 0.00018 0.00047 0.00408 0.00453 1.89443 + A28 1.79983 0.00030 -0.00234 0.00113 -0.00129 1.79854 + A29 1.93474 0.00020 0.00168 0.00253 0.00417 1.93891 + A30 1.93968 -0.00074 -0.00100 -0.00765 -0.00854 1.93114 + A31 1.94447 -0.00010 0.00115 0.00241 0.00362 1.94809 + A32 1.95352 0.00041 0.00111 0.00291 0.00395 1.95747 + A33 1.89140 -0.00007 -0.00057 -0.00125 -0.00185 1.88955 + A34 2.18893 -0.00019 -0.00344 -0.00116 -0.00504 2.18389 + A35 1.95396 0.00003 -0.00063 -0.00042 -0.00151 1.95246 + A36 2.13968 0.00015 0.00410 -0.00027 0.00337 2.14305 + A37 1.87598 0.00239 0.00566 0.01526 0.02092 1.89689 + A38 1.94391 0.00073 0.00189 0.00489 0.00677 1.95068 + A39 1.94102 -0.00065 -0.00141 -0.00449 -0.00588 1.93515 + A40 1.94506 0.00067 0.00197 0.00433 0.00628 1.95134 + A41 1.88109 -0.00007 -0.00048 -0.00055 -0.00101 1.88008 + A42 1.86788 -0.00064 -0.00165 -0.00350 -0.00521 1.86267 + A43 1.88153 -0.00008 -0.00046 -0.00095 -0.00139 1.88015 + D1 0.00747 -0.00002 0.00074 -0.00137 -0.00062 0.00685 + D2 -3.12702 0.00017 0.00105 0.00638 0.00742 -3.11961 + D3 -3.14117 -0.00008 0.00031 -0.00421 -0.00388 3.13813 + D4 0.00752 0.00011 0.00063 0.00354 0.00416 0.01167 + D5 1.04002 0.00003 0.00010 -0.00066 -0.00054 1.03948 + D6 3.13864 -0.00001 -0.00016 -0.00109 -0.00125 3.13739 + D7 -1.04457 -0.00010 -0.00033 -0.00242 -0.00278 -1.04736 + D8 -2.09471 0.00008 0.00051 0.00209 0.00264 -2.09207 + D9 0.00391 0.00005 0.00026 0.00166 0.00192 0.00584 + D10 2.10388 -0.00005 0.00008 0.00034 0.00040 2.10428 + D11 0.01901 0.00052 0.00161 0.02073 0.02238 0.04139 + D12 -3.14139 0.00066 0.00164 0.03406 0.03568 -3.10572 + D13 -3.12927 0.00033 0.00131 0.01340 0.01474 -3.11453 + D14 -0.00648 0.00047 0.00135 0.02673 0.02803 0.02155 + D15 2.91424 0.00038 0.00236 0.04445 0.04677 2.96100 + D16 0.80380 0.00075 -0.00074 0.05466 0.05390 0.85770 + D17 -1.30307 0.00034 0.00148 0.05018 0.05164 -1.25142 + D18 -0.21028 0.00025 0.00235 0.03232 0.03469 -0.17559 + D19 -2.32072 0.00061 -0.00075 0.04253 0.04183 -2.27889 + D20 1.85560 0.00020 0.00147 0.03804 0.03957 1.89517 + D21 2.96606 -0.00025 -0.00213 -0.03920 -0.04138 2.92468 + D22 -1.23435 -0.00010 -0.00127 -0.03451 -0.03584 -1.27020 + D23 0.87024 -0.00055 -0.00152 -0.03952 -0.04110 0.82913 + D24 -0.19277 -0.00014 -0.00217 -0.02703 -0.02923 -0.22200 + D25 1.89000 0.00002 -0.00131 -0.02234 -0.02369 1.86631 + D26 -2.28859 -0.00043 -0.00156 -0.02735 -0.02895 -2.31755 + D27 0.52365 0.00003 -0.00184 -0.02290 -0.02470 0.49895 + D28 -1.52492 0.00032 -0.00266 -0.01716 -0.01978 -1.54470 + D29 2.66571 0.00020 -0.00059 -0.01738 -0.01798 2.64773 + D30 2.62500 -0.00008 0.00031 -0.02384 -0.02354 2.60147 + D31 0.57643 0.00021 -0.00050 -0.01810 -0.01861 0.55782 + D32 -1.51613 0.00009 0.00157 -0.01832 -0.01681 -1.53294 + D33 -1.55277 -0.00061 0.00022 -0.03514 -0.03487 -1.58764 + D34 2.68184 -0.00032 -0.00059 -0.02939 -0.02994 2.65189 + D35 0.58928 -0.00044 0.00148 -0.02962 -0.02814 0.56114 + D36 -0.62493 0.00011 0.00333 0.07153 0.07496 -0.54996 + D37 2.55373 0.00057 0.00238 0.12715 0.12956 2.68329 + D38 1.36322 0.00074 0.00145 0.08360 0.08504 1.44826 + D39 -1.74131 0.00120 0.00051 0.13922 0.13964 -1.60167 + D40 -2.76897 -0.00012 0.00385 0.06615 0.07002 -2.69895 + D41 0.40968 0.00034 0.00291 0.12176 0.12462 0.53430 + D42 -0.64642 0.00056 0.00021 0.01063 0.01082 -0.63560 + D43 -2.76791 0.00018 0.00034 0.00686 0.00718 -2.76073 + D44 1.40125 0.00020 -0.00027 0.00757 0.00726 1.40851 + D45 1.37621 0.00012 -0.00119 0.00492 0.00371 1.37992 + D46 -0.74528 -0.00026 -0.00105 0.00115 0.00007 -0.74521 + D47 -2.85931 -0.00024 -0.00167 0.00186 0.00016 -2.85915 + D48 -2.78097 0.00035 0.00080 0.00551 0.00634 -2.77463 + D49 1.38073 -0.00003 0.00093 0.00174 0.00270 1.38343 + D50 -0.73330 -0.00000 0.00032 0.00245 0.00279 -0.73051 + D51 0.51347 0.00045 0.00068 0.01163 0.01217 0.52564 + D52 -1.56256 0.00009 -0.00053 0.00683 0.00624 -1.55632 + D53 2.59976 -0.00004 -0.00135 0.00467 0.00322 2.60298 + D54 2.64194 0.00003 0.00073 0.00724 0.00789 2.64984 + D55 0.56592 -0.00033 -0.00048 0.00244 0.00196 0.56788 + D56 -1.55495 -0.00046 -0.00130 0.00028 -0.00105 -1.55600 + D57 -1.53684 0.00059 0.00102 0.01548 0.01644 -1.52040 + D58 2.67032 0.00023 -0.00019 0.01068 0.01051 2.68083 + D59 0.54945 0.00010 -0.00101 0.00852 0.00749 0.55695 + D60 3.11134 -0.00075 -0.00272 -0.04747 -0.05028 3.06106 + D61 0.00560 -0.00030 -0.00340 0.00635 0.00304 0.00863 + Item Value Threshold Converged? + Maximum Force 0.005647 0.000450 NO + RMS Force 0.001092 0.000300 NO + Maximum Displacement 0.293629 0.001800 NO + RMS Displacement 0.053747 0.001200 NO + Predicted change in Energy=-6.368273D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.376849 1.491459 -0.711336 + 2 6 0 1.989989 0.706023 -0.280071 + 3 6 0 1.410125 -0.388945 0.230531 + 4 7 0 0.070387 -0.662596 0.274262 + 5 6 0 -0.911294 0.214983 -0.292709 + 6 6 0 -2.205953 -0.615487 -0.244195 + 7 6 0 -1.985656 -1.537144 0.956753 + 8 6 0 -0.494564 -1.858209 0.885251 + 9 1 0 -0.301537 -2.743829 0.270409 + 10 1 0 -0.653349 0.505887 -1.313098 + 11 6 0 -1.068117 1.487032 0.528444 + 12 1 0 -2.272148 -1.196545 -1.163279 + 13 1 0 -3.100198 0.000473 -0.164225 + 14 1 0 -2.607829 -2.428355 0.918078 + 15 1 0 -2.203625 -1.002366 1.880163 + 16 1 0 -0.062343 -2.026558 1.872239 + 17 8 0 -0.921748 1.564054 1.716441 + 18 8 0 -1.504917 2.512737 -0.217693 + 19 1 0 -1.657876 3.275057 0.361424 + 20 1 0 2.024362 -1.163720 0.679754 + 21 6 0 3.473156 0.922540 -0.280094 + 22 1 0 3.751282 1.822527 0.273789 + 23 1 0 3.989198 0.078025 0.178092 + 24 1 0 3.865805 1.042659 -1.292830 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085744 0.000000 + 3 C 2.103364 1.340117 0.000000 + 4 N 2.705217 2.421833 1.368099 0.000000 + 5 C 2.653345 2.942571 2.455096 1.433630 0.000000 + 6 C 4.182572 4.399273 3.654136 2.335110 1.538888 + 7 C 4.823006 4.729406 3.657470 2.336223 2.405276 + 8 C 4.155906 3.755831 2.493037 1.456698 2.420615 + 9 H 4.660307 4.177990 2.911503 2.114207 3.073023 + 10 H 2.335631 2.845072 2.727900 2.099728 1.091951 + 11 C 2.741337 3.258171 3.122455 2.445751 1.522168 + 12 H 4.554646 4.750330 4.019211 2.799839 2.145280 + 13 H 4.750402 5.140158 4.544281 3.268721 2.203139 + 14 H 5.822164 5.692084 4.558055 3.271887 3.366225 + 15 H 5.074922 5.017132 4.019548 2.804549 2.805963 + 16 H 4.595931 4.038751 2.746842 2.105123 3.229895 + 17 O 3.344087 3.633248 3.385228 2.832346 2.420080 + 18 O 3.096977 3.934777 4.137407 3.578594 2.374382 + 19 H 3.679890 4.507590 4.780657 4.301116 3.217038 + 20 H 3.066657 2.101996 1.085985 2.057563 3.385938 + 21 C 2.214530 1.498887 2.497364 3.794575 4.441193 + 22 H 2.591913 2.157660 3.220792 4.441264 4.964347 + 23 H 3.100523 2.145025 2.621531 3.989341 4.924960 + 24 H 2.595084 2.158168 3.224978 4.446220 4.950350 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529790 0.000000 + 8 C 2.397678 1.526942 0.000000 + 9 H 2.901975 2.182524 1.095268 0.000000 + 10 H 2.193311 3.331853 3.232167 3.632068 0.000000 + 11 C 2.512415 3.189195 3.412757 4.307483 2.127429 + 12 H 1.089369 2.166245 2.791788 2.886668 2.353983 + 13 H 1.088795 2.205234 3.368297 3.943678 2.749986 + 14 H 2.190634 1.087591 2.189071 2.416192 4.172280 + 15 H 2.159301 1.089121 2.154811 3.040056 3.856826 + 16 H 3.326482 2.185583 1.090551 1.771313 4.112049 + 17 O 3.200574 3.365480 3.547570 4.586232 3.220227 + 18 O 3.205922 4.244051 4.619791 5.414596 2.439780 + 19 H 3.975361 4.859952 5.289434 6.170488 3.388422 + 20 H 4.364608 4.036881 2.620978 2.841498 3.732182 + 21 C 5.883799 6.113792 4.983311 5.290899 4.274194 + 22 H 6.457621 6.683284 5.652337 6.105486 4.863386 + 23 H 6.248134 6.238105 4.934895 5.136320 4.894890 + 24 H 6.380856 6.779056 5.672027 5.843624 4.550965 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 3.393111 0.000000 + 13 H 2.611322 1.765397 0.000000 + 14 H 4.225256 2.441738 2.704258 0.000000 + 15 H 3.051824 3.050400 2.447254 1.767041 0.000000 + 16 H 3.893929 3.845326 4.181459 2.747974 2.373631 + 17 O 1.199455 4.211565 3.275261 4.406766 2.873417 + 18 O 1.341486 3.904043 2.976449 5.188524 4.152727 + 19 H 1.890171 4.764166 3.616560 5.808717 4.571735 + 20 H 4.075881 4.675237 5.322476 4.807628 4.398055 + 21 C 4.647100 6.187007 6.638721 7.045743 6.371642 + 22 H 4.837770 6.889244 7.103135 7.676158 6.783907 + 23 H 5.261604 6.529032 7.098079 7.095793 6.512707 + 24 H 5.278076 6.534928 7.133379 7.670984 7.147587 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 3.695315 0.000000 + 18 O 5.201350 2.231807 0.000000 + 19 H 5.738939 2.303364 0.969487 0.000000 + 20 H 2.553594 4.146690 5.174703 5.776067 0.000000 + 21 C 5.082270 4.869587 5.226264 5.680966 2.715289 + 22 H 5.649269 4.897476 5.324056 5.601474 3.473433 + 23 H 4.869742 5.356509 6.022438 6.491846 2.377851 + 24 H 5.904922 5.678753 5.671129 6.183139 3.485701 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092757 0.000000 + 23 H 1.090614 1.763250 0.000000 + 24 H 1.092811 1.753740 1.763337 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.922234 0.942924 -0.678607 + 2 6 0 2.284916 0.009935 -0.258092 + 3 6 0 1.416779 -0.958043 0.066365 + 4 7 0 0.056881 -0.922276 -0.078870 + 5 6 0 -0.623109 0.193684 -0.668397 + 6 6 0 -2.060397 -0.321917 -0.859537 + 7 6 0 -2.214154 -1.352766 0.260270 + 8 6 0 -0.832590 -1.998550 0.336396 + 9 1 0 -0.751591 -2.858694 -0.336808 + 10 1 0 -0.168640 0.490326 -1.615929 + 11 6 0 -0.614427 1.406177 0.251809 + 12 1 0 -2.121665 -0.805631 -1.833699 + 13 1 0 -2.802664 0.473939 -0.825945 + 14 1 0 -3.002530 -2.074062 0.057661 + 15 1 0 -2.438096 -0.849691 1.199924 + 16 1 0 -0.588969 -2.330727 1.346153 + 17 8 0 -0.622083 1.362967 1.450462 + 18 8 0 -0.710868 2.554870 -0.434331 + 19 1 0 -0.774798 3.288705 0.195991 + 20 1 0 1.780318 -1.882208 0.505822 + 21 6 0 3.764979 -0.117052 -0.058216 + 22 1 0 4.150896 0.654256 0.612805 + 23 1 0 4.017309 -1.087258 0.371281 + 24 1 0 4.311660 -0.017450 -0.999203 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4190230 0.9122095 0.6512833 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.1091771916 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.1082418498 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.1032944973 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18820 LenP2D= 39716. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 8.08D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-170633.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999950 -0.001080 -0.009916 -0.000195 Ang= -1.14 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9526572. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1769. + Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1071 127. + Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1769. + Iteration 1 A^-1*A deviation from orthogonality is 6.62D-13 for 1159 1130. + Error on total polarization charges = 0.03566 + SCF Done: E(RM062X) = -517.874961930 A.U. after 11 cycles + NFock= 11 Conv=0.92D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.10 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18820 LenP2D= 39716. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000104564 -0.000126013 -0.000213567 + 2 6 -0.000003606 0.000240581 -0.000231341 + 3 6 0.000264042 0.000499312 0.001126968 + 4 7 -0.000498451 -0.000664251 -0.000819195 + 5 6 0.003510633 0.000286810 -0.000460167 + 6 6 -0.000713304 0.000138587 -0.000087078 + 7 6 0.000326073 0.000135510 -0.000386201 + 8 6 0.000210639 0.000701500 0.000459230 + 9 1 -0.000542030 -0.000102571 -0.000221675 + 10 1 0.000033733 0.000162951 -0.000983467 + 11 6 -0.007512386 -0.000355378 0.000540986 + 12 1 -0.000093214 -0.000111714 -0.000314239 + 13 1 0.000174825 0.000087292 0.000161446 + 14 1 -0.000067773 -0.000162366 0.000013037 + 15 1 0.000115778 0.000204900 0.000504924 + 16 1 0.000096157 -0.000373014 0.000085061 + 17 8 0.002856955 0.000734054 0.001967480 + 18 8 0.001836795 -0.000798717 -0.001416958 + 19 1 0.000011919 -0.000039148 0.000421062 + 20 1 0.000272569 -0.000045316 -0.000281137 + 21 6 -0.000500816 -0.000349559 0.000071203 + 22 1 -0.000100527 0.000120878 0.000123767 + 23 1 0.000189671 -0.000145457 0.000091019 + 24 1 0.000027753 -0.000038870 -0.000151155 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007512386 RMS 0.001152462 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002347471 RMS 0.000483215 + Search for a local minimum. + Step number 3 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 + DE= -4.98D-04 DEPred=-6.37D-04 R= 7.82D-01 + TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 8.4853D-01 9.6257D-01 + Trust test= 7.82D-01 RLast= 3.21D-01 DXMaxT set to 8.49D-01 + ITU= 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00269 0.00558 0.00640 0.00850 0.00964 + Eigenvalues --- 0.01387 0.01702 0.02119 0.02307 0.02515 + Eigenvalues --- 0.02849 0.02942 0.03116 0.04681 0.04917 + Eigenvalues --- 0.05289 0.05592 0.05883 0.06173 0.06452 + Eigenvalues --- 0.06596 0.06896 0.07013 0.07165 0.07218 + Eigenvalues --- 0.08286 0.09295 0.10602 0.13251 0.15533 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16174 + Eigenvalues --- 0.19411 0.21187 0.21655 0.22221 0.23634 + Eigenvalues --- 0.25027 0.25551 0.27526 0.28265 0.29082 + Eigenvalues --- 0.30500 0.32708 0.33373 0.34032 0.34089 + Eigenvalues --- 0.34136 0.34224 0.34267 0.34311 0.34322 + Eigenvalues --- 0.34332 0.34376 0.34722 0.34851 0.35309 + Eigenvalues --- 0.35467 0.50118 0.50957 0.53364 0.57859 + Eigenvalues --- 0.93806 + RFO step: Lambda=-8.65955823D-04 EMin= 2.68970964D-03 + Quartic linear search produced a step of -0.11910. + Iteration 1 RMS(Cart)= 0.04353209 RMS(Int)= 0.00249076 + Iteration 2 RMS(Cart)= 0.00248256 RMS(Int)= 0.00062375 + Iteration 3 RMS(Cart)= 0.00000540 RMS(Int)= 0.00062374 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062374 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05176 -0.00006 0.00017 -0.00116 -0.00099 2.05077 + R2 2.53245 -0.00024 -0.00071 0.00425 0.00354 2.53600 + R3 2.83249 -0.00044 0.00023 -0.00201 -0.00177 2.83071 + R4 2.58533 0.00026 -0.00033 0.00153 0.00120 2.58654 + R5 2.05221 0.00007 0.00014 -0.00113 -0.00098 2.05123 + R6 2.70917 0.00002 0.00179 -0.01543 -0.01365 2.69551 + R7 2.75276 0.00005 0.00073 -0.00533 -0.00461 2.74815 + R8 2.90808 0.00015 -0.00163 0.01166 0.01004 2.91812 + R9 2.06349 0.00097 -0.00020 0.00315 0.00295 2.06644 + R10 2.87648 0.00073 -0.00196 0.01324 0.01127 2.88775 + R11 2.89088 -0.00003 0.00022 -0.00029 -0.00007 2.89082 + R12 2.05861 0.00033 0.00015 -0.00091 -0.00076 2.05785 + R13 2.05752 -0.00008 0.00009 -0.00133 -0.00124 2.05628 + R14 2.88550 -0.00018 -0.00081 0.00424 0.00345 2.88895 + R15 2.05525 0.00017 0.00012 -0.00099 -0.00086 2.05438 + R16 2.05814 0.00050 0.00029 -0.00135 -0.00106 2.05708 + R17 2.06976 0.00011 0.00005 -0.00011 -0.00006 2.06970 + R18 2.06084 0.00017 0.00013 -0.00089 -0.00075 2.06009 + R19 2.26664 0.00235 0.00105 -0.00676 -0.00571 2.26093 + R20 2.53504 -0.00069 0.00115 -0.00945 -0.00830 2.52674 + R21 1.83207 0.00022 0.00054 -0.00412 -0.00358 1.82848 + R22 2.06501 0.00014 -0.00002 0.00030 0.00028 2.06529 + R23 2.06096 0.00024 -0.00001 0.00025 0.00023 2.06119 + R24 2.06511 0.00015 -0.00000 0.00023 0.00022 2.06534 + A1 2.09216 0.00032 -0.00038 0.00317 0.00279 2.09496 + A2 2.04237 0.00019 -0.00041 0.00426 0.00385 2.04622 + A3 2.14861 -0.00051 0.00079 -0.00743 -0.00663 2.14197 + A4 2.21347 -0.00002 -0.00011 -0.00103 -0.00114 2.21233 + A5 2.08955 -0.00025 0.00066 -0.00490 -0.00424 2.08531 + A6 1.98008 0.00028 -0.00054 0.00597 0.00543 1.98552 + A7 2.13587 0.00013 0.00091 -0.00848 -0.00756 2.12831 + A8 2.16201 0.00005 -0.00046 0.00355 0.00311 2.16512 + A9 1.98530 -0.00018 -0.00046 0.00500 0.00442 1.98972 + A10 1.80623 0.00015 -0.00069 0.00313 0.00242 1.80865 + A11 1.95076 -0.00007 -0.00027 0.00603 0.00575 1.95651 + A12 1.94846 0.00071 -0.00077 0.00822 0.00748 1.95595 + A13 1.95192 0.00005 0.00118 -0.00623 -0.00507 1.94684 + A14 1.92549 -0.00124 0.00016 -0.01045 -0.01028 1.91520 + A15 1.88159 0.00035 0.00036 -0.00082 -0.00056 1.88103 + A16 1.80156 -0.00022 0.00019 -0.00363 -0.00350 1.79807 + A17 1.88848 0.00015 0.00056 -0.00295 -0.00237 1.88612 + A18 1.96924 -0.00008 -0.00024 -0.00135 -0.00157 1.96767 + A19 1.92807 0.00003 0.00022 0.00208 0.00231 1.93038 + A20 1.98389 0.00013 -0.00065 0.00433 0.00369 1.98758 + A21 1.89000 -0.00001 -0.00001 0.00109 0.00105 1.89106 + A22 1.80343 0.00012 0.00008 -0.00154 -0.00147 1.80197 + A23 1.96426 -0.00013 0.00069 -0.00474 -0.00401 1.96025 + A24 1.91873 0.00018 0.00032 -0.00025 0.00005 1.91878 + A25 1.96565 -0.00003 -0.00071 0.00410 0.00339 1.96903 + A26 1.91599 -0.00018 0.00020 -0.00250 -0.00229 1.91370 + A27 1.89443 0.00005 -0.00054 0.00450 0.00396 1.89840 + A28 1.79854 0.00004 0.00015 -0.00370 -0.00359 1.79495 + A29 1.93891 0.00020 -0.00050 0.00548 0.00497 1.94388 + A30 1.93114 0.00006 0.00102 -0.00493 -0.00387 1.92728 + A31 1.94809 -0.00029 -0.00043 -0.00063 -0.00102 1.94707 + A32 1.95747 -0.00006 -0.00047 0.00546 0.00498 1.96245 + A33 1.88955 0.00005 0.00022 -0.00162 -0.00140 1.88815 + A34 2.18389 0.00088 0.00060 0.00097 -0.00245 2.18144 + A35 1.95246 -0.00165 0.00018 -0.00212 -0.00598 1.94648 + A36 2.14305 0.00094 -0.00040 0.01426 0.00979 2.15283 + A37 1.89689 -0.00066 -0.00249 0.01749 0.01500 1.91189 + A38 1.95068 -0.00022 -0.00081 0.00557 0.00476 1.95544 + A39 1.93515 0.00017 0.00070 -0.00481 -0.00411 1.93104 + A40 1.95134 -0.00004 -0.00075 0.00634 0.00558 1.95692 + A41 1.88008 0.00002 0.00012 -0.00113 -0.00101 1.87907 + A42 1.86267 0.00012 0.00062 -0.00489 -0.00428 1.85839 + A43 1.88015 -0.00004 0.00017 -0.00151 -0.00134 1.87881 + D1 0.00685 -0.00001 0.00007 -0.00008 -0.00002 0.00684 + D2 -3.11961 -0.00034 -0.00088 -0.00426 -0.00514 -3.12474 + D3 3.13813 0.00008 0.00046 0.00096 0.00142 3.13955 + D4 0.01167 -0.00025 -0.00049 -0.00322 -0.00371 0.00797 + D5 1.03948 0.00003 0.00006 0.00102 0.00109 1.04057 + D6 3.13739 0.00002 0.00015 0.00004 0.00019 3.13758 + D7 -1.04736 0.00006 0.00033 -0.00091 -0.00058 -1.04794 + D8 -2.09207 -0.00005 -0.00031 0.00000 -0.00030 -2.09238 + D9 0.00584 -0.00007 -0.00023 -0.00097 -0.00120 0.00463 + D10 2.10428 -0.00002 -0.00005 -0.00192 -0.00197 2.10230 + D11 0.04139 -0.00043 -0.00267 0.00284 0.00019 0.04158 + D12 -3.10572 -0.00026 -0.00425 0.01956 0.01528 -3.09044 + D13 -3.11453 -0.00012 -0.00176 0.00672 0.00500 -3.10953 + D14 0.02155 0.00005 -0.00334 0.02344 0.02008 0.04163 + D15 2.96100 0.00019 -0.00557 0.04248 0.03688 2.99788 + D16 0.85770 0.00007 -0.00642 0.04492 0.03850 0.89620 + D17 -1.25142 -0.00083 -0.00615 0.03598 0.02980 -1.22162 + D18 -0.17559 0.00003 -0.00413 0.02731 0.02320 -0.15239 + D19 -2.27889 -0.00009 -0.00498 0.02976 0.02482 -2.25408 + D20 1.89517 -0.00099 -0.00471 0.02082 0.01612 1.91129 + D21 2.92468 -0.00027 0.00493 -0.04264 -0.03775 2.88693 + D22 -1.27020 -0.00049 0.00427 -0.04284 -0.03862 -1.30881 + D23 0.82913 -0.00026 0.00490 -0.04455 -0.03969 0.78944 + D24 -0.22200 -0.00011 0.00348 -0.02725 -0.02378 -0.24577 + D25 1.86631 -0.00033 0.00282 -0.02746 -0.02464 1.84167 + D26 -2.31755 -0.00010 0.00345 -0.02916 -0.02571 -2.34326 + D27 0.49895 0.00001 0.00294 -0.01565 -0.01268 0.48627 + D28 -1.54470 0.00003 0.00236 -0.01496 -0.01259 -1.55729 + D29 2.64773 -0.00002 0.00214 -0.01350 -0.01135 2.63639 + D30 2.60147 0.00006 0.00280 -0.00976 -0.00697 2.59450 + D31 0.55782 0.00007 0.00222 -0.00908 -0.00688 0.55094 + D32 -1.53294 0.00002 0.00200 -0.00761 -0.00563 -1.53857 + D33 -1.58764 -0.00030 0.00415 -0.02197 -0.01779 -1.60543 + D34 2.65189 -0.00029 0.00357 -0.02129 -0.01770 2.63419 + D35 0.56114 -0.00034 0.00335 -0.01982 -0.01646 0.54468 + D36 -0.54996 0.00150 -0.00893 0.18576 0.17663 -0.37334 + D37 2.68329 -0.00071 -0.01543 0.02710 0.01193 2.69522 + D38 1.44826 0.00136 -0.01013 0.18811 0.17771 1.62598 + D39 -1.60167 -0.00085 -0.01663 0.02945 0.01302 -1.58865 + D40 -2.69895 0.00089 -0.00834 0.17348 0.16491 -2.53403 + D41 0.53430 -0.00132 -0.01484 0.01482 0.00022 0.53452 + D42 -0.63560 -0.00009 -0.00129 0.00180 0.00052 -0.63508 + D43 -2.76073 -0.00005 -0.00085 0.00037 -0.00050 -2.76123 + D44 1.40851 -0.00015 -0.00087 -0.00201 -0.00288 1.40563 + D45 1.37992 -0.00002 -0.00044 -0.00260 -0.00304 1.37688 + D46 -0.74521 0.00002 -0.00001 -0.00403 -0.00406 -0.74926 + D47 -2.85915 -0.00008 -0.00002 -0.00641 -0.00644 -2.86559 + D48 -2.77463 0.00008 -0.00076 0.00347 0.00274 -2.77189 + D49 1.38343 0.00012 -0.00032 0.00204 0.00172 1.38515 + D50 -0.73051 0.00002 -0.00033 -0.00034 -0.00066 -0.73118 + D51 0.52564 0.00020 -0.00145 0.01595 0.01445 0.54009 + D52 -1.55632 0.00008 -0.00074 0.01195 0.01118 -1.54514 + D53 2.60298 0.00026 -0.00038 0.01058 0.01016 2.61315 + D54 2.64984 0.00009 -0.00094 0.01144 0.01048 2.66031 + D55 0.56788 -0.00003 -0.00023 0.00744 0.00720 0.57508 + D56 -1.55600 0.00016 0.00013 0.00607 0.00619 -1.54981 + D57 -1.52040 0.00001 -0.00196 0.01817 0.01619 -1.50421 + D58 2.68083 -0.00011 -0.00125 0.01417 0.01292 2.69374 + D59 0.55695 0.00007 -0.00089 0.01280 0.01190 0.56885 + D60 3.06106 0.00102 0.00599 0.05387 0.06030 3.12136 + D61 0.00863 -0.00113 -0.00036 -0.09969 -0.10049 -0.09186 + Item Value Threshold Converged? + Maximum Force 0.002347 0.000450 NO + RMS Force 0.000483 0.000300 NO + Maximum Displacement 0.334912 0.001800 NO + RMS Displacement 0.044006 0.001200 NO + Predicted change in Energy=-5.047233D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.352382 1.505111 -0.685903 + 2 6 0 1.969759 0.719202 -0.262943 + 3 6 0 1.399473 -0.391731 0.228530 + 4 7 0 0.061926 -0.680521 0.260252 + 5 6 0 -0.913169 0.197382 -0.299308 + 6 6 0 -2.221909 -0.619035 -0.227071 + 7 6 0 -1.985950 -1.543429 0.968742 + 8 6 0 -0.498237 -1.879267 0.863650 + 9 1 0 -0.327843 -2.759688 0.234863 + 10 1 0 -0.671503 0.478540 -1.328052 + 11 6 0 -1.061619 1.483130 0.513097 + 12 1 0 -2.310913 -1.196436 -1.146059 + 13 1 0 -3.104925 0.009457 -0.130510 + 14 1 0 -2.620383 -2.425768 0.939894 + 15 1 0 -2.175224 -1.006092 1.896325 + 16 1 0 -0.043408 -2.063316 1.837145 + 17 8 0 -0.744521 1.610626 1.659679 + 18 8 0 -1.511875 2.490978 -0.241443 + 19 1 0 -1.612349 3.283851 0.303984 + 20 1 0 2.024370 -1.165226 0.663783 + 21 6 0 3.450770 0.943387 -0.248952 + 22 1 0 3.725189 1.835094 0.320254 + 23 1 0 3.964181 0.092636 0.200869 + 24 1 0 3.855776 1.080814 -1.254724 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085220 0.000000 + 3 C 2.106280 1.341992 0.000000 + 4 N 2.708776 2.423382 1.368736 0.000000 + 5 C 2.644302 2.929998 2.444173 1.426405 0.000000 + 6 C 4.183071 4.400255 3.657001 2.336058 1.544201 + 7 C 4.814135 4.720611 3.651768 2.332459 2.406082 + 8 C 4.156912 3.756628 2.493480 1.454258 2.416011 + 9 H 4.675412 4.198745 2.931021 2.115538 3.061406 + 10 H 2.358455 2.858082 2.732995 2.098582 1.093511 + 11 C 2.695456 3.221036 3.106937 2.451055 1.528133 + 12 H 4.574913 4.772181 4.037823 2.806109 2.147884 + 13 H 4.734240 5.125787 4.536460 3.264615 2.206265 + 14 H 5.820471 5.692718 4.560985 3.271480 3.366172 + 15 H 5.041631 4.981963 3.992172 2.790622 2.803915 + 16 H 4.587774 4.025619 2.731985 2.099955 3.229810 + 17 O 3.147998 3.443606 3.264097 2.803231 2.421432 + 18 O 3.061608 3.906587 4.123934 3.575885 2.371156 + 19 H 3.596307 4.441883 4.752544 4.303644 3.221662 + 20 H 3.066581 2.100683 1.085465 2.061301 3.378369 + 21 C 2.215783 1.497949 2.493661 3.792180 4.427530 + 22 H 2.598356 2.160294 3.221198 4.444256 4.957855 + 23 H 3.098862 2.141361 2.610192 3.978554 4.904048 + 24 H 2.602032 2.161355 3.225191 4.448680 4.943290 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529754 0.000000 + 8 C 2.397688 1.528765 0.000000 + 9 H 2.895387 2.183387 1.095239 0.000000 + 10 H 2.195584 3.330374 3.223792 3.612053 0.000000 + 11 C 2.512612 3.197195 3.427244 4.314782 2.133359 + 12 H 1.088969 2.167577 2.791234 2.878067 2.350816 + 13 H 1.088137 2.207242 3.369045 3.938762 2.752397 + 14 H 2.187435 1.087134 2.192711 2.421633 4.168539 + 15 H 2.158889 1.088562 2.154330 3.041113 3.855116 + 16 H 3.330586 2.190406 1.090154 1.770069 4.107798 + 17 O 3.273208 3.459277 3.587989 4.615556 3.195854 + 18 O 3.190068 4.238600 4.620361 5.403544 2.436565 + 19 H 3.985737 4.887137 5.311521 6.178923 3.379127 + 20 H 4.372966 4.039641 2.629324 2.873880 3.733242 + 21 C 5.883956 6.101225 4.979951 5.312698 4.286452 + 22 H 6.456802 6.667238 5.650583 6.127511 4.887540 + 23 H 6.241580 6.218552 4.923500 5.153482 4.896538 + 24 H 6.394046 6.779101 5.675123 5.871201 4.567753 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 3.390223 0.000000 + 13 H 2.600201 1.765212 0.000000 + 14 H 4.229820 2.440948 2.703861 0.000000 + 15 H 3.057721 3.051352 2.450254 1.768730 0.000000 + 16 H 3.920094 3.846111 4.188191 2.752677 2.380308 + 17 O 1.196435 4.266773 3.367496 4.508816 2.991675 + 18 O 1.337094 3.879924 2.950943 5.176749 4.152057 + 19 H 1.894631 4.760629 3.624668 5.832688 4.610421 + 20 H 4.069376 4.697998 5.321696 4.820677 4.379620 + 21 C 4.608003 6.211332 6.622945 7.044392 6.328861 + 22 H 4.803603 6.911931 7.084250 7.668453 6.735815 + 23 H 5.223947 6.546200 7.077358 7.088370 6.463286 + 24 H 5.240976 6.574628 7.131832 7.684601 7.117391 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 3.744449 0.000000 + 18 O 5.217137 2.231170 0.000000 + 19 H 5.779650 2.321792 0.967591 0.000000 + 20 H 2.541466 4.045234 5.166458 5.757557 0.000000 + 21 C 5.059777 4.657096 5.198359 5.605238 2.704431 + 22 H 5.630354 4.671483 5.307780 5.530685 3.465937 + 23 H 4.835938 5.157935 5.994570 6.425899 2.357832 + 24 H 5.886327 5.471488 5.641541 6.097815 3.475545 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092906 0.000000 + 23 H 1.090737 1.762819 0.000000 + 24 H 1.092929 1.751156 1.762668 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.907268 0.905678 -0.675070 + 2 6 0 2.251692 -0.041720 -0.273184 + 3 6 0 1.366105 -1.000079 0.040227 + 4 7 0 0.005781 -0.934708 -0.096456 + 5 6 0 -0.642123 0.203723 -0.661103 + 6 6 0 -2.110901 -0.249539 -0.808755 + 7 6 0 -2.264732 -1.287858 0.304069 + 8 6 0 -0.906015 -1.988403 0.319742 + 9 1 0 -0.881604 -2.834850 -0.374866 + 10 1 0 -0.210365 0.486803 -1.625062 + 11 6 0 -0.567995 1.421589 0.258950 + 12 1 0 -2.223756 -0.715943 -1.786295 + 13 1 0 -2.815110 0.577168 -0.740286 + 14 1 0 -3.089497 -1.971633 0.119476 + 15 1 0 -2.430176 -0.788715 1.257196 + 16 1 0 -0.637755 -2.354023 1.311102 + 17 8 0 -0.376508 1.379105 1.439197 + 18 8 0 -0.654954 2.563648 -0.430949 + 19 1 0 -0.623430 3.313740 0.179461 + 20 1 0 1.719282 -1.938355 0.456325 + 21 6 0 3.727993 -0.209738 -0.083038 + 22 1 0 4.141114 0.536893 0.599836 + 23 1 0 3.953075 -1.194664 0.328017 + 24 1 0 4.278040 -0.109012 -1.022078 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4231302 0.9244106 0.6556415 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 649.2788550087 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 649.2779186892 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 649.2729683569 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18839 LenP2D= 39762. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.90D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-170633.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999808 -0.000903 -0.009736 0.017004 Ang= -2.25 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9483852. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1763. + Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1775 1736. + Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1763. + Iteration 1 A^-1*A deviation from orthogonality is 7.75D-12 for 861 800. + Error on total polarization charges = 0.03568 + SCF Done: E(RM062X) = -517.874142736 A.U. after 12 cycles + NFock= 12 Conv=0.42D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.11 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18839 LenP2D= 39762. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000104476 0.000062897 -0.000110055 + 2 6 -0.000583980 -0.002459202 0.000179219 + 3 6 0.001556155 0.002297785 -0.000169763 + 4 7 0.003157988 0.000146198 -0.000670405 + 5 6 -0.009690631 0.001118098 0.001242305 + 6 6 0.002595108 -0.000033129 -0.001623653 + 7 6 0.001056064 -0.000171446 -0.001337705 + 8 6 -0.001212468 0.000290912 0.001188266 + 9 1 -0.000446576 -0.000023727 -0.000483068 + 10 1 0.000094205 0.000953983 0.000363895 + 11 6 0.015044262 -0.000802732 -0.008280623 + 12 1 -0.000735290 -0.000790280 -0.000201623 + 13 1 -0.000185714 0.000113289 0.000257501 + 14 1 0.000002279 -0.000587719 0.000573943 + 15 1 -0.000165256 0.000347254 0.001032242 + 16 1 -0.000324777 -0.000552778 0.000459507 + 17 8 -0.004927132 0.000469988 0.008343886 + 18 8 -0.005939098 -0.000672585 -0.003058336 + 19 1 0.000488781 0.001022863 0.002037923 + 20 1 -0.000002251 -0.000364266 0.000210649 + 21 6 0.000591927 -0.000242314 0.000001350 + 22 1 -0.000537190 0.000100423 0.000353318 + 23 1 0.000407096 -0.000012537 0.000059130 + 24 1 -0.000347980 -0.000210975 -0.000367900 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.015044262 RMS 0.002846949 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006749565 RMS 0.001227100 + Search for a local minimum. + Step number 4 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 4 3 + DE= 8.19D-04 DEPred=-5.05D-04 R=-1.62D+00 + Trust test=-1.62D+00 RLast= 3.47D-01 DXMaxT set to 4.24D-01 + ITU= -1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00333 0.00607 0.00660 0.00850 0.00997 + Eigenvalues --- 0.01698 0.02037 0.02280 0.02479 0.02760 + Eigenvalues --- 0.02903 0.03106 0.04557 0.04696 0.04969 + Eigenvalues --- 0.05302 0.05562 0.05857 0.06159 0.06404 + Eigenvalues --- 0.06720 0.06877 0.06967 0.07113 0.07222 + Eigenvalues --- 0.08246 0.09288 0.10577 0.13325 0.15669 + Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16107 + Eigenvalues --- 0.19358 0.21294 0.21702 0.22152 0.23934 + Eigenvalues --- 0.24999 0.25381 0.27504 0.28291 0.29057 + Eigenvalues --- 0.29752 0.32797 0.33223 0.34033 0.34091 + Eigenvalues --- 0.34135 0.34198 0.34248 0.34303 0.34319 + Eigenvalues --- 0.34324 0.34353 0.34436 0.34838 0.35265 + Eigenvalues --- 0.35396 0.49868 0.51130 0.53410 0.57724 + Eigenvalues --- 0.94069 + RFO step: Lambda=-1.44775236D-04 EMin= 3.32632261D-03 + Quartic linear search produced a step of -0.74560. + Iteration 1 RMS(Cart)= 0.04551789 RMS(Int)= 0.00132663 + Iteration 2 RMS(Cart)= 0.00151383 RMS(Int)= 0.00013179 + Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00013178 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013178 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05077 0.00003 0.00074 -0.00015 0.00059 2.05136 + R2 2.53600 -0.00245 -0.00264 -0.00115 -0.00379 2.53220 + R3 2.83071 0.00005 0.00132 -0.00095 0.00037 2.83108 + R4 2.58654 0.00098 -0.00090 0.00090 0.00001 2.58654 + R5 2.05123 0.00034 0.00073 0.00031 0.00105 2.05228 + R6 2.69551 0.00354 0.01018 0.00200 0.01216 2.70768 + R7 2.74815 0.00126 0.00344 0.00078 0.00423 2.75238 + R8 2.91812 -0.00079 -0.00749 0.00028 -0.00722 2.91090 + R9 2.06644 -0.00008 -0.00220 0.00204 -0.00016 2.06627 + R10 2.88775 -0.00093 -0.00840 0.00148 -0.00692 2.88083 + R11 2.89082 0.00040 0.00005 0.00029 0.00034 2.89116 + R12 2.05785 0.00065 0.00056 0.00108 0.00164 2.05949 + R13 2.05628 0.00024 0.00093 -0.00008 0.00085 2.05713 + R14 2.88895 -0.00149 -0.00257 -0.00195 -0.00450 2.88445 + R15 2.05438 0.00046 0.00064 0.00061 0.00126 2.05564 + R16 2.05708 0.00107 0.00079 0.00172 0.00251 2.05959 + R17 2.06970 0.00024 0.00004 0.00040 0.00044 2.07014 + R18 2.06009 0.00036 0.00056 0.00055 0.00111 2.06120 + R19 2.26093 0.00675 0.00426 0.00314 0.00740 2.26833 + R20 2.52674 0.00265 0.00619 -0.00014 0.00605 2.53279 + R21 1.82848 0.00195 0.00267 0.00102 0.00370 1.83218 + R22 2.06529 0.00014 -0.00021 0.00038 0.00018 2.06547 + R23 2.06119 0.00022 -0.00017 0.00063 0.00046 2.06165 + R24 2.06534 0.00018 -0.00017 0.00044 0.00027 2.06561 + A1 2.09496 -0.00004 -0.00208 0.00122 -0.00086 2.09409 + A2 2.04622 -0.00033 -0.00287 0.00037 -0.00250 2.04373 + A3 2.14197 0.00036 0.00495 -0.00157 0.00338 2.14535 + A4 2.21233 0.00099 0.00085 0.00094 0.00178 2.21411 + A5 2.08531 -0.00025 0.00316 -0.00144 0.00171 2.08702 + A6 1.98552 -0.00074 -0.00405 0.00061 -0.00346 1.98206 + A7 2.12831 0.00274 0.00563 0.00278 0.00844 2.13675 + A8 2.16512 -0.00139 -0.00232 -0.00082 -0.00311 2.16201 + A9 1.98972 -0.00135 -0.00330 -0.00199 -0.00530 1.98442 + A10 1.80865 -0.00029 -0.00180 -0.00128 -0.00314 1.80551 + A11 1.95651 0.00003 -0.00429 0.00326 -0.00101 1.95550 + A12 1.95595 0.00023 -0.00558 0.00432 -0.00126 1.95469 + A13 1.94684 0.00012 0.00378 0.00057 0.00439 1.95123 + A14 1.91520 0.00040 0.00767 -0.00799 -0.00030 1.91490 + A15 1.88103 -0.00046 0.00042 0.00081 0.00128 1.88231 + A16 1.79807 0.00045 0.00261 -0.00342 -0.00087 1.79720 + A17 1.88612 0.00060 0.00176 0.00473 0.00651 1.89263 + A18 1.96767 -0.00036 0.00117 -0.00274 -0.00158 1.96610 + A19 1.93038 -0.00028 -0.00172 0.00274 0.00103 1.93141 + A20 1.98758 -0.00039 -0.00275 -0.00210 -0.00484 1.98275 + A21 1.89106 0.00003 -0.00079 0.00108 0.00029 1.89135 + A22 1.80197 0.00026 0.00109 -0.00165 -0.00056 1.80141 + A23 1.96025 0.00014 0.00299 0.00083 0.00383 1.96408 + A24 1.91878 0.00017 -0.00004 0.00242 0.00238 1.92115 + A25 1.96903 -0.00041 -0.00252 -0.00120 -0.00373 1.96530 + A26 1.91370 -0.00004 0.00171 -0.00071 0.00101 1.91471 + A27 1.89840 -0.00009 -0.00296 0.00031 -0.00266 1.89574 + A28 1.79495 0.00073 0.00268 -0.00047 0.00221 1.79717 + A29 1.94388 -0.00015 -0.00370 0.00020 -0.00352 1.94036 + A30 1.92728 0.00013 0.00288 0.00393 0.00682 1.93409 + A31 1.94707 -0.00074 0.00076 -0.00601 -0.00526 1.94181 + A32 1.96245 -0.00023 -0.00371 0.00201 -0.00172 1.96072 + A33 1.88815 0.00026 0.00105 0.00040 0.00145 1.88959 + A34 2.18144 0.00245 0.00183 0.00421 0.00689 2.18833 + A35 1.94648 -0.00084 0.00446 -0.00609 -0.00078 1.94570 + A36 2.15283 -0.00121 -0.00730 0.00174 -0.00470 2.14813 + A37 1.91189 -0.00234 -0.01118 -0.00536 -0.01655 1.89534 + A38 1.95544 -0.00086 -0.00355 -0.00207 -0.00562 1.94981 + A39 1.93104 0.00076 0.00306 0.00173 0.00480 1.93584 + A40 1.95692 -0.00062 -0.00416 -0.00069 -0.00485 1.95207 + A41 1.87907 0.00006 0.00075 0.00006 0.00081 1.87988 + A42 1.85839 0.00068 0.00319 0.00101 0.00420 1.86259 + A43 1.87881 0.00002 0.00100 0.00002 0.00102 1.87983 + D1 0.00684 0.00024 0.00001 0.00241 0.00243 0.00927 + D2 -3.12474 -0.00030 0.00383 -0.01223 -0.00841 -3.13316 + D3 3.13955 0.00028 -0.00106 0.00619 0.00515 -3.13849 + D4 0.00797 -0.00026 0.00276 -0.00845 -0.00570 0.00227 + D5 1.04057 -0.00004 -0.00081 0.00135 0.00054 1.04111 + D6 3.13758 -0.00001 -0.00014 0.00122 0.00108 3.13866 + D7 -1.04794 0.00012 0.00043 0.00198 0.00241 -1.04553 + D8 -2.09238 -0.00007 0.00023 -0.00234 -0.00211 -2.09449 + D9 0.00463 -0.00005 0.00090 -0.00247 -0.00157 0.00306 + D10 2.10230 0.00008 0.00147 -0.00171 -0.00024 2.10206 + D11 0.04158 -0.00080 -0.00014 -0.02121 -0.02134 0.02024 + D12 -3.09044 -0.00085 -0.01139 -0.01780 -0.02918 -3.11962 + D13 -3.10953 -0.00029 -0.00373 -0.00729 -0.01103 -3.12056 + D14 0.04163 -0.00033 -0.01497 -0.00389 -0.01887 0.02276 + D15 2.99788 -0.00065 -0.02750 -0.00550 -0.03298 2.96490 + D16 0.89620 -0.00063 -0.02870 -0.00708 -0.03579 0.86041 + D17 -1.22162 -0.00022 -0.02222 -0.01360 -0.03581 -1.25743 + D18 -0.15239 -0.00061 -0.01730 -0.00858 -0.02588 -0.17827 + D19 -2.25408 -0.00059 -0.01850 -0.01017 -0.02868 -2.28275 + D20 1.91129 -0.00019 -0.01202 -0.01669 -0.02870 1.88259 + D21 2.88693 0.00043 0.02815 -0.00218 0.02597 2.91290 + D22 -1.30881 -0.00009 0.02879 -0.00944 0.01937 -1.28945 + D23 0.78944 0.00022 0.02959 -0.00616 0.02343 0.81288 + D24 -0.24577 0.00037 0.01773 0.00096 0.01868 -0.22709 + D25 1.84167 -0.00015 0.01837 -0.00629 0.01207 1.85374 + D26 -2.34326 0.00016 0.01917 -0.00302 0.01614 -2.32712 + D27 0.48627 0.00042 0.00946 0.01211 0.02156 0.50783 + D28 -1.55729 0.00027 0.00939 0.00863 0.01802 -1.53927 + D29 2.63639 0.00005 0.00846 0.00581 0.01426 2.65065 + D30 2.59450 0.00035 0.00520 0.01551 0.02072 2.61521 + D31 0.55094 0.00020 0.00513 0.01204 0.01718 0.56812 + D32 -1.53857 -0.00003 0.00420 0.00922 0.01342 -1.52515 + D33 -1.60543 0.00012 0.01327 0.01165 0.02490 -1.58053 + D34 2.63419 -0.00004 0.01320 0.00818 0.02137 2.65556 + D35 0.54468 -0.00026 0.01227 0.00535 0.01761 0.56229 + D36 -0.37334 -0.00319 -0.13169 0.02436 -0.10733 -0.48067 + D37 2.69522 0.00272 -0.00890 0.02218 0.01329 2.70851 + D38 1.62598 -0.00317 -0.13250 0.02042 -0.11209 1.51389 + D39 -1.58865 0.00275 -0.00971 0.01824 0.00854 -1.58012 + D40 -2.53403 -0.00306 -0.12296 0.01684 -0.10612 -2.64016 + D41 0.53452 0.00285 -0.00016 0.01466 0.01450 0.54902 + D42 -0.63508 -0.00058 -0.00039 -0.01200 -0.01241 -0.64749 + D43 -2.76123 -0.00032 0.00037 -0.00996 -0.00959 -2.77082 + D44 1.40563 -0.00042 0.00215 -0.01261 -0.01047 1.39516 + D45 1.37688 0.00023 0.00227 -0.00716 -0.00490 1.37198 + D46 -0.74926 0.00049 0.00302 -0.00512 -0.00209 -0.75135 + D47 -2.86559 0.00039 0.00480 -0.00776 -0.00297 -2.86856 + D48 -2.77189 -0.00023 -0.00204 -0.00518 -0.00723 -2.77913 + D49 1.38515 0.00003 -0.00128 -0.00314 -0.00442 1.38073 + D50 -0.73118 -0.00006 0.00049 -0.00579 -0.00530 -0.73648 + D51 0.54009 0.00003 -0.01077 0.00738 -0.00342 0.53667 + D52 -1.54514 0.00015 -0.00833 0.01033 0.00198 -1.54316 + D53 2.61315 0.00052 -0.00758 0.01274 0.00515 2.61830 + D54 2.66031 0.00015 -0.00781 0.00669 -0.00114 2.65918 + D55 0.57508 0.00026 -0.00537 0.00964 0.00427 0.57935 + D56 -1.54981 0.00063 -0.00461 0.01205 0.00744 -1.54238 + D57 -1.50421 -0.00028 -0.01207 0.00576 -0.00632 -1.51053 + D58 2.69374 -0.00016 -0.00963 0.00871 -0.00092 2.69283 + D59 0.56885 0.00020 -0.00887 0.01113 0.00225 0.57110 + D60 3.12136 -0.00274 -0.04496 0.00006 -0.04493 3.07643 + D61 -0.09186 0.00324 0.07493 -0.00195 0.07300 -0.01886 + Item Value Threshold Converged? + Maximum Force 0.006750 0.000450 NO + RMS Force 0.001227 0.000300 NO + Maximum Displacement 0.269106 0.001800 NO + RMS Displacement 0.045300 0.001200 NO + Predicted change in Energy=-1.631481D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.387222 1.484819 -0.729250 + 2 6 0 1.995736 0.704301 -0.283291 + 3 6 0 1.412758 -0.384352 0.236832 + 4 7 0 0.072594 -0.660298 0.272363 + 5 6 0 -0.908049 0.218564 -0.292416 + 6 6 0 -2.202954 -0.614592 -0.249381 + 7 6 0 -1.982940 -1.529178 0.957197 + 8 6 0 -0.494089 -1.856593 0.879919 + 9 1 0 -0.313451 -2.739925 0.257702 + 10 1 0 -0.651733 0.518178 -1.312276 + 11 6 0 -1.084053 1.485767 0.536574 + 12 1 0 -2.268041 -1.198190 -1.167487 + 13 1 0 -3.096193 0.002695 -0.171274 + 14 1 0 -2.608748 -2.418385 0.925882 + 15 1 0 -2.192844 -0.988275 1.879816 + 16 1 0 -0.057430 -2.035963 1.863216 + 17 8 0 -0.886926 1.576993 1.717106 + 18 8 0 -1.550280 2.498286 -0.207618 + 19 1 0 -1.702167 3.262091 0.369923 + 20 1 0 2.027343 -1.157524 0.688415 + 21 6 0 3.478997 0.914867 -0.277613 + 22 1 0 3.756717 1.821260 0.266418 + 23 1 0 3.989849 0.074590 0.194829 + 24 1 0 3.878682 1.020564 -1.289487 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085531 0.000000 + 3 C 2.104227 1.339984 0.000000 + 4 N 2.707952 2.422676 1.368740 0.000000 + 5 C 2.657535 2.944145 2.455557 1.432842 0.000000 + 6 C 4.186545 4.401093 3.655514 2.335042 1.540383 + 7 C 4.825585 4.728329 3.655177 2.334345 2.402400 + 8 C 4.158581 3.756390 2.493415 1.456495 2.419093 + 9 H 4.659917 4.181831 2.920438 2.115206 3.067383 + 10 H 2.330590 2.846497 2.734304 2.103457 1.093426 + 11 C 2.776601 3.281458 3.133888 2.452189 1.524469 + 12 H 4.555385 4.751954 4.022776 2.800191 2.150005 + 13 H 4.754896 5.141258 4.543896 3.267657 2.202100 + 14 H 5.825997 5.693377 4.559012 3.272240 3.366026 + 15 H 5.073489 5.008797 4.008053 2.797085 2.797455 + 16 H 4.604760 4.041291 2.744886 2.107173 3.233141 + 17 O 3.341392 3.615648 3.365506 2.830800 2.425686 + 18 O 3.150893 3.974712 4.157732 3.583400 2.369975 + 19 H 3.729772 4.543507 4.797605 4.306324 3.214401 + 20 H 3.066188 2.100382 1.086019 2.059460 3.387060 + 21 C 2.214576 1.498144 2.494388 3.793047 4.441986 + 22 H 2.592114 2.156579 3.218656 4.441951 4.963968 + 23 H 3.101023 2.145140 2.617975 3.986347 4.924180 + 24 H 2.595529 2.158226 3.222455 4.444207 4.954811 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529936 0.000000 + 8 C 2.395434 1.526385 0.000000 + 9 H 2.888667 2.177705 1.095472 0.000000 + 10 H 2.195267 3.333809 3.235754 3.632424 0.000000 + 11 C 2.506226 3.174084 3.411351 4.304425 2.131050 + 12 H 1.089837 2.169129 2.787879 2.868543 2.362061 + 13 H 1.088586 2.204408 3.366438 3.930603 2.746450 + 14 H 2.190795 1.087799 2.188494 2.412104 4.178835 + 15 H 2.161763 1.089890 2.153959 3.038363 3.851477 + 16 H 3.329660 2.187531 1.090742 1.771661 4.118323 + 17 O 3.225220 3.380385 3.555941 4.592876 3.217694 + 18 O 3.180839 4.214790 4.611209 5.402326 2.438951 + 19 H 3.957650 4.835285 5.283983 6.161601 3.385596 + 20 H 4.366881 4.036426 2.623545 2.858115 3.740079 + 21 C 5.884268 6.109899 4.980591 5.294028 4.276778 + 22 H 6.458878 6.681786 5.654409 6.113162 4.860528 + 23 H 6.246848 6.231171 4.929962 5.142358 4.900248 + 24 H 6.382934 6.775498 5.666170 5.840295 4.558242 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 3.392533 0.000000 + 13 H 2.597933 1.766466 0.000000 + 14 H 4.209353 2.446866 2.702403 0.000000 + 15 H 3.025657 3.055450 2.450517 1.768666 0.000000 + 16 H 3.900835 3.843674 4.186808 2.744825 2.378638 + 17 O 1.200348 4.234383 3.305337 4.421962 2.883140 + 18 O 1.340293 3.885932 2.935838 5.155467 4.114169 + 19 H 1.888165 4.751626 3.586065 5.779168 4.537197 + 20 H 4.085441 4.679354 5.323137 4.810354 4.388401 + 21 C 4.670145 6.187515 6.639013 7.044120 6.359736 + 22 H 4.859897 6.889911 7.103599 7.676499 6.774498 + 23 H 5.277565 6.529707 7.095858 7.091605 6.495734 + 24 H 5.308451 6.536050 7.136899 7.669484 7.137461 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 3.709833 0.000000 + 18 O 5.203497 2.234588 0.000000 + 19 H 5.744951 2.306312 0.969547 0.000000 + 20 H 2.549135 4.126590 5.192996 5.791690 0.000000 + 21 C 5.079062 4.845472 5.273115 5.724790 2.708379 + 22 H 5.654702 4.871096 5.370967 5.646779 3.470154 + 23 H 4.859879 5.325174 6.060470 6.526091 2.369212 + 24 H 5.897022 5.662175 5.729549 6.238907 3.476150 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092999 0.000000 + 23 H 1.090980 1.763614 0.000000 + 24 H 1.093073 1.754090 1.763638 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.920584 0.956190 -0.703811 + 2 6 0 2.289925 0.033351 -0.267538 + 3 6 0 1.431173 -0.937964 0.071062 + 4 7 0 0.070822 -0.920311 -0.079210 + 5 6 0 -0.622914 0.186920 -0.667262 + 6 6 0 -2.054469 -0.348399 -0.859260 + 7 6 0 -2.192737 -1.371756 0.269600 + 8 6 0 -0.806075 -2.006147 0.337188 + 9 1 0 -0.727044 -2.861466 -0.342697 + 10 1 0 -0.174241 0.495467 -1.615455 + 11 6 0 -0.647042 1.400504 0.255038 + 12 1 0 -2.111971 -0.837934 -1.831264 + 13 1 0 -2.804580 0.439846 -0.827286 + 14 1 0 -2.977079 -2.100660 0.077732 + 15 1 0 -2.411139 -0.864840 1.209386 + 16 1 0 -0.553451 -2.344396 1.342916 + 17 8 0 -0.598073 1.363511 1.453816 + 18 8 0 -0.790358 2.539677 -0.436434 + 19 1 0 -0.859901 3.275539 0.191015 + 20 1 0 1.807136 -1.855353 0.514330 + 21 6 0 3.769987 -0.081735 -0.066025 + 22 1 0 4.150613 0.702750 0.593030 + 23 1 0 4.028824 -1.043590 0.379031 + 24 1 0 4.316849 0.006480 -1.008346 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4205898 0.9095910 0.6509127 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 647.9670755898 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 647.9661401084 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 647.9612002312 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18821 LenP2D= 39720. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.94D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Lowest energy guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-170633.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999977 0.000943 -0.001880 -0.006439 Ang= 0.78 deg. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999693 0.001723 0.007845 -0.023453 Ang= 2.84 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9569388. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1767. + Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1070 317. + Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1767. + Iteration 1 A^-1*A deviation from orthogonality is 1.71D-14 for 1157 1128. + Error on total polarization charges = 0.03566 + SCF Done: E(RM062X) = -517.875152259 A.U. after 10 cycles + NFock= 10 Conv=0.57D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.10 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18821 LenP2D= 39720. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000064712 0.000038023 0.000055353 + 2 6 -0.000092266 -0.000176699 -0.000021857 + 3 6 0.000096634 0.000063307 -0.000297158 + 4 7 0.000274518 0.000063373 -0.000235896 + 5 6 0.000113021 0.000093018 0.000103593 + 6 6 -0.000155267 0.000303288 0.000112023 + 7 6 0.000065324 -0.000288164 -0.000303139 + 8 6 -0.000173516 0.000205608 0.000235436 + 9 1 -0.000046091 -0.000002669 -0.000177971 + 10 1 0.000001255 0.000031344 0.000200978 + 11 6 0.000162331 -0.000869087 -0.000287664 + 12 1 0.000014236 -0.000109998 0.000107467 + 13 1 -0.000081157 0.000012896 -0.000055060 + 14 1 -0.000019941 -0.000055520 0.000183889 + 15 1 -0.000075913 0.000138648 -0.000012470 + 16 1 0.000025013 -0.000053152 -0.000056495 + 17 8 -0.000003933 0.000408956 0.000191454 + 18 8 -0.000034865 -0.000111985 -0.000217951 + 19 1 -0.000040036 0.000216309 0.000182500 + 20 1 -0.000050053 0.000049897 0.000158874 + 21 6 0.000103027 0.000025153 0.000136002 + 22 1 0.000009987 0.000008985 0.000032579 + 23 1 0.000029612 0.000032524 0.000002664 + 24 1 -0.000057208 -0.000024055 -0.000037152 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000869087 RMS 0.000175237 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000538584 RMS 0.000100770 + Search for a local minimum. + Step number 5 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 4 3 5 + DE= -1.90D-04 DEPred=-1.63D-04 R= 1.17D+00 + TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 7.1352D-01 4.2706D-01 + Trust test= 1.17D+00 RLast= 1.42D-01 DXMaxT set to 4.27D-01 + ITU= 1 -1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00325 0.00610 0.00643 0.00850 0.00987 + Eigenvalues --- 0.01706 0.02049 0.02288 0.02572 0.02803 + Eigenvalues --- 0.02897 0.03114 0.04428 0.04740 0.04943 + Eigenvalues --- 0.05314 0.05581 0.05886 0.06189 0.06487 + Eigenvalues --- 0.06861 0.06924 0.06953 0.07163 0.07216 + Eigenvalues --- 0.08248 0.09274 0.10521 0.13186 0.15738 + Eigenvalues --- 0.15997 0.16000 0.16002 0.16016 0.16138 + Eigenvalues --- 0.19300 0.21428 0.21705 0.22205 0.23967 + Eigenvalues --- 0.25121 0.25321 0.27532 0.28437 0.29151 + Eigenvalues --- 0.30361 0.32893 0.33449 0.34036 0.34075 + Eigenvalues --- 0.34128 0.34225 0.34273 0.34315 0.34323 + Eigenvalues --- 0.34347 0.34387 0.34588 0.34841 0.35312 + Eigenvalues --- 0.35464 0.50038 0.51170 0.53538 0.57964 + Eigenvalues --- 0.93971 + RFO step: Lambda=-1.90685391D-05 EMin= 3.25455007D-03 + Quartic linear search produced a step of 0.03141. + Iteration 1 RMS(Cart)= 0.00895991 RMS(Int)= 0.00004250 + Iteration 2 RMS(Cart)= 0.00005671 RMS(Int)= 0.00000209 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05136 0.00004 -0.00001 0.00011 0.00010 2.05145 + R2 2.53220 -0.00017 -0.00001 -0.00036 -0.00037 2.53183 + R3 2.83108 0.00009 -0.00004 0.00024 0.00019 2.83127 + R4 2.58654 -0.00002 0.00004 -0.00002 0.00002 2.58656 + R5 2.05228 0.00000 0.00000 -0.00000 -0.00000 2.05228 + R6 2.70768 -0.00012 -0.00005 -0.00068 -0.00072 2.70696 + R7 2.75238 0.00007 -0.00001 0.00006 0.00005 2.75243 + R8 2.91090 0.00014 0.00009 0.00080 0.00089 2.91179 + R9 2.06627 -0.00018 0.00009 -0.00041 -0.00032 2.06595 + R10 2.88083 -0.00037 0.00014 -0.00120 -0.00106 2.87977 + R11 2.89116 -0.00007 0.00001 -0.00016 -0.00015 2.89101 + R12 2.05949 -0.00003 0.00003 -0.00007 -0.00005 2.05945 + R13 2.05713 0.00007 -0.00001 0.00016 0.00015 2.05728 + R14 2.88445 -0.00002 -0.00003 -0.00011 -0.00015 2.88430 + R15 2.05564 0.00005 0.00001 0.00016 0.00017 2.05582 + R16 2.05959 0.00007 0.00005 0.00030 0.00035 2.05994 + R17 2.07014 0.00010 0.00001 0.00033 0.00034 2.07049 + R18 2.06120 -0.00003 0.00001 -0.00010 -0.00009 2.06112 + R19 2.26833 0.00022 0.00005 0.00030 0.00035 2.26868 + R20 2.53279 0.00012 -0.00007 0.00008 0.00000 2.53279 + R21 1.83218 0.00029 0.00000 0.00058 0.00058 1.83276 + R22 2.06547 0.00003 0.00001 0.00011 0.00012 2.06559 + R23 2.06165 -0.00001 0.00002 -0.00001 0.00001 2.06166 + R24 2.06561 0.00001 0.00002 0.00006 0.00008 2.06569 + A1 2.09409 -0.00008 0.00006 -0.00040 -0.00034 2.09375 + A2 2.04373 0.00001 0.00004 0.00026 0.00030 2.04403 + A3 2.14535 0.00007 -0.00010 0.00012 0.00001 2.14536 + A4 2.21411 -0.00006 0.00002 -0.00032 -0.00031 2.21380 + A5 2.08702 0.00008 -0.00008 0.00034 0.00025 2.08727 + A6 1.98206 -0.00002 0.00006 -0.00001 0.00004 1.98210 + A7 2.13675 0.00004 0.00003 0.00034 0.00036 2.13712 + A8 2.16201 0.00012 -0.00000 0.00070 0.00070 2.16270 + A9 1.98442 -0.00015 -0.00003 -0.00105 -0.00108 1.98334 + A10 1.80551 0.00010 -0.00002 0.00099 0.00097 1.80648 + A11 1.95550 -0.00006 0.00015 0.00020 0.00035 1.95585 + A12 1.95469 0.00008 0.00020 0.00102 0.00122 1.95591 + A13 1.95123 0.00003 -0.00002 0.00045 0.00043 1.95166 + A14 1.91490 -0.00007 -0.00033 -0.00089 -0.00122 1.91368 + A15 1.88231 -0.00006 0.00002 -0.00166 -0.00164 1.88066 + A16 1.79720 -0.00000 -0.00014 -0.00065 -0.00079 1.79641 + A17 1.89263 0.00001 0.00013 0.00058 0.00071 1.89334 + A18 1.96610 0.00005 -0.00010 0.00050 0.00040 1.96650 + A19 1.93141 -0.00011 0.00010 -0.00160 -0.00149 1.92992 + A20 1.98275 0.00004 -0.00004 0.00093 0.00089 1.98364 + A21 1.89135 0.00001 0.00004 0.00017 0.00021 1.89156 + A22 1.80141 -0.00006 -0.00006 -0.00067 -0.00074 1.80067 + A23 1.96408 0.00009 -0.00001 0.00176 0.00175 1.96583 + A24 1.92115 -0.00006 0.00008 -0.00131 -0.00123 1.91992 + A25 1.96530 0.00002 -0.00001 0.00023 0.00022 1.96552 + A26 1.91471 0.00004 -0.00004 0.00030 0.00026 1.91497 + A27 1.89574 -0.00004 0.00004 -0.00036 -0.00032 1.89542 + A28 1.79717 0.00015 -0.00004 0.00019 0.00014 1.79730 + A29 1.94036 -0.00005 0.00005 -0.00074 -0.00070 1.93967 + A30 1.93409 -0.00007 0.00009 0.00044 0.00053 1.93463 + A31 1.94181 -0.00006 -0.00020 -0.00083 -0.00102 1.94079 + A32 1.96072 -0.00002 0.00010 0.00058 0.00068 1.96140 + A33 1.88959 0.00005 0.00000 0.00033 0.00033 1.88993 + A34 2.18833 0.00054 0.00014 0.00241 0.00254 2.19087 + A35 1.94570 -0.00020 -0.00021 -0.00141 -0.00163 1.94407 + A36 2.14813 -0.00034 0.00016 -0.00103 -0.00088 2.14725 + A37 1.89534 -0.00004 -0.00005 -0.00019 -0.00024 1.89511 + A38 1.94981 0.00001 -0.00003 0.00007 0.00004 1.94985 + A39 1.93584 0.00007 0.00002 0.00053 0.00056 1.93639 + A40 1.95207 -0.00011 0.00002 -0.00067 -0.00064 1.95143 + A41 1.87988 -0.00003 -0.00001 -0.00018 -0.00019 1.87970 + A42 1.86259 0.00005 -0.00000 0.00021 0.00021 1.86280 + A43 1.87983 0.00001 -0.00001 0.00003 0.00002 1.87985 + D1 0.00927 -0.00008 0.00008 -0.00242 -0.00234 0.00693 + D2 -3.13316 0.00011 -0.00043 0.00445 0.00403 -3.12913 + D3 -3.13849 -0.00016 0.00021 -0.00666 -0.00645 3.13824 + D4 0.00227 0.00003 -0.00030 0.00021 -0.00008 0.00219 + D5 1.04111 -0.00004 0.00005 -0.00237 -0.00232 1.03879 + D6 3.13866 -0.00003 0.00004 -0.00219 -0.00215 3.13651 + D7 -1.04553 -0.00004 0.00006 -0.00223 -0.00217 -1.04770 + D8 -2.09449 0.00003 -0.00008 0.00176 0.00169 -2.09280 + D9 0.00306 0.00004 -0.00009 0.00194 0.00186 0.00492 + D10 2.10206 0.00004 -0.00007 0.00190 0.00183 2.10389 + D11 0.02024 0.00007 -0.00066 0.00009 -0.00058 0.01966 + D12 -3.11962 0.00013 -0.00044 0.00564 0.00520 -3.11442 + D13 -3.12056 -0.00011 -0.00019 -0.00643 -0.00662 -3.12718 + D14 0.02276 -0.00005 0.00004 -0.00088 -0.00084 0.02192 + D15 2.96490 0.00009 0.00012 0.00884 0.00896 2.97386 + D16 0.86041 0.00002 0.00009 0.00759 0.00768 0.86808 + D17 -1.25743 0.00009 -0.00019 0.00887 0.00868 -1.24875 + D18 -0.17827 0.00003 -0.00008 0.00381 0.00373 -0.17454 + D19 -2.28275 -0.00003 -0.00012 0.00256 0.00244 -2.28031 + D20 1.88259 0.00003 -0.00040 0.00384 0.00345 1.88604 + D21 2.91290 -0.00007 -0.00037 -0.00989 -0.01026 2.90265 + D22 -1.28945 -0.00008 -0.00060 -0.01111 -0.01172 -1.30116 + D23 0.81288 -0.00010 -0.00051 -0.01089 -0.01140 0.80148 + D24 -0.22709 -0.00001 -0.00016 -0.00478 -0.00494 -0.23203 + D25 1.85374 -0.00002 -0.00039 -0.00600 -0.00639 1.84735 + D26 -2.32712 -0.00004 -0.00030 -0.00578 -0.00608 -2.33320 + D27 0.50783 -0.00002 0.00028 -0.00124 -0.00096 0.50687 + D28 -1.53927 0.00010 0.00017 0.00066 0.00083 -1.53844 + D29 2.65065 0.00006 0.00009 -0.00026 -0.00017 2.65048 + D30 2.61521 -0.00002 0.00043 -0.00016 0.00027 2.61548 + D31 0.56812 0.00010 0.00032 0.00173 0.00205 0.57017 + D32 -1.52515 0.00006 0.00024 0.00081 0.00105 -1.52410 + D33 -1.58053 -0.00012 0.00022 -0.00255 -0.00233 -1.58286 + D34 2.65556 -0.00000 0.00012 -0.00066 -0.00054 2.65502 + D35 0.56229 -0.00005 0.00004 -0.00157 -0.00154 0.56075 + D36 -0.48067 -0.00003 0.00218 0.01118 0.01336 -0.46731 + D37 2.70851 -0.00003 0.00079 0.01201 0.01281 2.72132 + D38 1.51389 0.00009 0.00206 0.01245 0.01451 1.52840 + D39 -1.58012 0.00009 0.00068 0.01328 0.01396 -1.56616 + D40 -2.64016 0.00005 0.00185 0.01143 0.01327 -2.62688 + D41 0.54902 0.00004 0.00046 0.01226 0.01272 0.56175 + D42 -0.64749 0.00008 -0.00037 -0.00111 -0.00148 -0.64897 + D43 -2.77082 0.00004 -0.00032 -0.00190 -0.00222 -2.77304 + D44 1.39516 0.00007 -0.00042 -0.00170 -0.00212 1.39304 + D45 1.37198 0.00004 -0.00025 -0.00148 -0.00173 1.37025 + D46 -0.75135 0.00001 -0.00019 -0.00227 -0.00247 -0.75382 + D47 -2.86856 0.00003 -0.00030 -0.00208 -0.00237 -2.87093 + D48 -2.77913 0.00000 -0.00014 -0.00180 -0.00194 -2.78107 + D49 1.38073 -0.00004 -0.00008 -0.00259 -0.00267 1.37805 + D50 -0.73648 -0.00001 -0.00019 -0.00239 -0.00258 -0.73906 + D51 0.53667 -0.00000 0.00035 0.00372 0.00407 0.54073 + D52 -1.54316 -0.00000 0.00041 0.00488 0.00530 -1.53786 + D53 2.61830 -0.00001 0.00048 0.00464 0.00512 2.62342 + D54 2.65918 0.00009 0.00029 0.00554 0.00583 2.66501 + D55 0.57935 0.00008 0.00036 0.00670 0.00706 0.58641 + D56 -1.54238 0.00008 0.00043 0.00646 0.00689 -1.53549 + D57 -1.51053 0.00008 0.00031 0.00544 0.00575 -1.50478 + D58 2.69283 0.00008 0.00038 0.00661 0.00698 2.69981 + D59 0.57110 0.00007 0.00044 0.00636 0.00681 0.57791 + D60 3.07643 0.00001 0.00048 -0.00092 -0.00044 3.07599 + D61 -0.01886 -0.00002 -0.00086 -0.00022 -0.00108 -0.01994 + Item Value Threshold Converged? + Maximum Force 0.000539 0.000450 NO + RMS Force 0.000101 0.000300 YES + Maximum Displacement 0.045201 0.001800 NO + RMS Displacement 0.008956 0.001200 NO + Predicted change in Energy=-9.659099D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.386637 1.483551 -0.729158 + 2 6 0 1.995650 0.702921 -0.283952 + 3 6 0 1.413233 -0.387892 0.231754 + 4 7 0 0.073142 -0.664474 0.265459 + 5 6 0 -0.907670 0.215910 -0.295675 + 6 6 0 -2.205837 -0.612592 -0.244969 + 7 6 0 -1.981700 -1.526457 0.961294 + 8 6 0 -0.494869 -1.859961 0.873430 + 9 1 0 -0.323017 -2.741830 0.246348 + 10 1 0 -0.655517 0.514121 -1.316800 + 11 6 0 -1.077266 1.485079 0.530606 + 12 1 0 -2.277800 -1.198365 -1.161147 + 13 1 0 -3.096688 0.007825 -0.163368 + 14 1 0 -2.611472 -2.413209 0.937484 + 15 1 0 -2.182621 -0.981996 1.884035 + 16 1 0 -0.052193 -2.045042 1.852921 + 17 8 0 -0.863006 1.585065 1.707627 + 18 8 0 -1.559714 2.491032 -0.212156 + 19 1 0 -1.707488 3.257208 0.363824 + 20 1 0 2.027445 -1.159739 0.686098 + 21 6 0 3.478284 0.918172 -0.269640 + 22 1 0 3.750217 1.824058 0.278273 + 23 1 0 3.989771 0.078470 0.203149 + 24 1 0 3.882481 1.027846 -1.279341 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085582 0.000000 + 3 C 2.103891 1.339789 0.000000 + 4 N 2.707128 2.422325 1.368750 0.000000 + 5 C 2.656814 2.943906 2.455473 1.432459 0.000000 + 6 C 4.187376 4.402793 3.657242 2.336016 1.540852 + 7 C 4.823222 4.726529 3.654330 2.334433 2.401949 + 8 C 4.157815 3.756406 2.493911 1.456522 2.417944 + 9 H 4.661370 4.186137 2.925030 2.114879 3.063304 + 10 H 2.335703 2.851510 2.737037 2.103229 1.093255 + 11 C 2.767277 3.273849 3.130481 2.452410 1.523906 + 12 H 4.561511 4.758858 4.027501 2.801280 2.150924 + 13 H 4.753744 5.140973 4.544458 3.268593 2.202863 + 14 H 5.826432 5.694536 4.560506 3.273659 3.366882 + 15 H 5.064316 4.999706 4.001644 2.794473 2.794927 + 16 H 4.603079 4.038711 2.742591 2.107537 3.234225 + 17 O 3.318000 3.593951 3.354404 2.831369 2.426891 + 18 O 3.156468 3.980340 4.162171 3.584906 2.368188 + 19 H 3.730158 4.545023 4.800323 4.308121 3.213120 + 20 H 3.066035 2.100360 1.086017 2.059496 3.386914 + 21 C 2.214904 1.498246 2.494320 3.792900 4.441896 + 22 H 2.591790 2.156745 3.218133 4.440026 4.960994 + 23 H 3.101573 2.145629 2.618560 3.986957 4.924697 + 24 H 2.596075 2.157894 3.222562 4.445382 4.957054 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529855 0.000000 + 8 C 2.394610 1.526306 0.000000 + 9 H 2.884451 2.177041 1.095654 0.000000 + 10 H 2.195858 3.333532 3.234066 3.627010 0.000000 + 11 C 2.505077 3.173774 3.412624 4.303074 2.129211 + 12 H 1.089812 2.167966 2.784970 2.860857 2.364030 + 13 H 1.088665 2.205014 3.366458 3.927050 2.747009 + 14 H 2.192021 1.087892 2.188651 2.413024 4.180528 + 15 H 2.160939 1.090073 2.154217 3.039270 3.849124 + 16 H 3.330351 2.187905 1.090697 1.771986 4.118306 + 17 O 3.231953 3.389700 3.563652 4.598798 3.215141 + 18 O 3.170336 4.206576 4.609071 5.396525 2.438440 + 19 H 3.948966 4.828625 5.283518 6.157842 3.384622 + 20 H 4.368859 4.035277 2.624399 2.867239 3.743220 + 21 C 5.886686 6.107605 4.981021 5.302050 4.283470 + 22 H 6.456440 6.674380 5.652165 6.118789 4.865253 + 23 H 6.250114 6.229690 4.931408 5.153260 4.907009 + 24 H 6.389724 6.777428 5.668778 5.850162 4.567138 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 3.391781 0.000000 + 13 H 2.596525 1.766645 0.000000 + 14 H 4.209036 2.447741 2.703464 0.000000 + 15 H 3.023249 3.054343 2.450943 1.768685 0.000000 + 16 H 3.906539 3.841197 4.189109 2.742896 2.381126 + 17 O 1.200535 4.240164 3.313253 4.431304 2.891765 + 18 O 1.340296 3.876581 2.920785 5.145819 4.104138 + 19 H 1.888237 4.743725 3.572995 5.770607 4.528536 + 20 H 4.081479 4.684969 5.323677 4.811853 4.380788 + 21 C 4.659915 6.197339 6.638545 7.045592 6.347818 + 22 H 4.845943 6.895213 7.097454 7.672032 6.756551 + 23 H 5.268836 6.540187 7.096282 7.093949 6.484473 + 24 H 5.299439 6.551263 7.141053 7.676366 7.129648 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 3.722393 0.000000 + 18 O 5.207027 2.234221 0.000000 + 19 H 5.750763 2.305432 0.969854 0.000000 + 20 H 2.543645 4.114873 5.196412 5.793359 0.000000 + 21 C 5.074462 4.816755 5.278126 5.724037 2.708520 + 22 H 5.648697 4.835494 5.374081 5.643384 3.469483 + 23 H 4.854742 5.299314 6.065452 6.526021 2.370048 + 24 H 5.893672 5.634902 5.735615 6.238414 3.477016 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.093063 0.000000 + 23 H 1.090984 1.763549 0.000000 + 24 H 1.093115 1.754311 1.763689 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.917519 0.953850 -0.706214 + 2 6 0 2.287381 0.030103 -0.272184 + 3 6 0 1.428983 -0.942312 0.063369 + 4 7 0 0.068471 -0.923415 -0.085378 + 5 6 0 -0.625714 0.186317 -0.667222 + 6 6 0 -2.061618 -0.342442 -0.848376 + 7 6 0 -2.194144 -1.366574 0.280362 + 8 6 0 -0.809886 -2.007427 0.332788 + 9 1 0 -0.741140 -2.858699 -0.353555 + 10 1 0 -0.183173 0.494596 -1.618184 + 11 6 0 -0.639106 1.400016 0.254216 + 12 1 0 -2.129494 -0.832006 -1.819670 + 13 1 0 -2.808199 0.448970 -0.809969 + 14 1 0 -2.984182 -2.091679 0.097142 + 15 1 0 -2.400177 -0.858527 1.222539 + 16 1 0 -0.550017 -2.353264 1.334029 + 17 8 0 -0.568330 1.367207 1.452213 + 18 8 0 -0.800021 2.536857 -0.437227 + 19 1 0 -0.862434 3.273902 0.190057 + 20 1 0 1.804471 -1.859285 0.507894 + 21 6 0 3.766999 -0.082830 -0.065497 + 22 1 0 4.143975 0.701227 0.596265 + 23 1 0 4.026459 -1.044905 0.378733 + 24 1 0 4.316535 0.008106 -1.006050 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4220275 0.9106418 0.6512954 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.1002681454 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.0993325723 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.0943904349 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18826 LenP2D= 39727. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.93D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-170633.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999999 0.000053 -0.001536 0.000735 Ang= 0.20 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9601563. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 497. + Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 781 496. + Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1785. + Iteration 1 A^-1*A deviation from orthogonality is 2.04D-14 for 1157 1128. + Error on total polarization charges = 0.03563 + SCF Done: E(RM062X) = -517.875161478 A.U. after 10 cycles + NFock= 10 Conv=0.30D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.10 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18826 LenP2D= 39727. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000018395 0.000009929 -0.000014451 + 2 6 0.000051834 -0.000084851 -0.000007877 + 3 6 0.000047418 0.000130982 0.000155696 + 4 7 0.000117382 -0.000138602 -0.000125587 + 5 6 -0.000174918 0.000119111 0.000106535 + 6 6 0.000011189 0.000063436 -0.000018084 + 7 6 0.000072582 -0.000093069 -0.000073000 + 8 6 -0.000140090 0.000013328 0.000096036 + 9 1 -0.000049367 -0.000003196 -0.000028914 + 10 1 -0.000020216 0.000008575 0.000015569 + 11 6 0.000207217 -0.000417725 0.000187313 + 12 1 0.000015150 -0.000011680 -0.000002783 + 13 1 0.000024898 -0.000020171 -0.000031867 + 14 1 0.000003565 0.000021931 0.000063750 + 15 1 0.000013722 0.000031427 0.000008286 + 16 1 0.000048162 -0.000005840 -0.000064346 + 17 8 -0.000154669 0.000144059 -0.000073812 + 18 8 -0.000088074 0.000244101 -0.000115639 + 19 1 0.000024948 -0.000012583 -0.000009356 + 20 1 -0.000044352 -0.000014460 0.000012588 + 21 6 0.000064580 0.000027724 -0.000086794 + 22 1 -0.000037286 -0.000020559 0.000002552 + 23 1 -0.000025179 0.000010152 -0.000005079 + 24 1 0.000013110 -0.000002019 0.000009265 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000417725 RMS 0.000093726 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000260050 RMS 0.000050686 + Search for a local minimum. + Step number 6 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 4 3 5 6 + DE= -9.22D-06 DEPred=-9.66D-06 R= 9.55D-01 + TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 7.1823D-01 1.4674D-01 + Trust test= 9.55D-01 RLast= 4.89D-02 DXMaxT set to 4.27D-01 + ITU= 1 1 -1 1 1 0 + Eigenvalues --- 0.00414 0.00506 0.00662 0.00850 0.00985 + Eigenvalues --- 0.01701 0.02043 0.02289 0.02696 0.02871 + Eigenvalues --- 0.02955 0.03124 0.04422 0.04724 0.04949 + Eigenvalues --- 0.05307 0.05577 0.05889 0.06174 0.06574 + Eigenvalues --- 0.06855 0.06889 0.06949 0.07167 0.07226 + Eigenvalues --- 0.08256 0.09224 0.10369 0.13057 0.15498 + Eigenvalues --- 0.15997 0.16000 0.16014 0.16114 0.16164 + Eigenvalues --- 0.19312 0.21165 0.21857 0.22241 0.23332 + Eigenvalues --- 0.24311 0.25260 0.27457 0.28311 0.29295 + Eigenvalues --- 0.30337 0.32901 0.33533 0.34031 0.34052 + Eigenvalues --- 0.34122 0.34240 0.34278 0.34317 0.34322 + Eigenvalues --- 0.34365 0.34440 0.34726 0.34852 0.35320 + Eigenvalues --- 0.35519 0.50115 0.51040 0.53764 0.57986 + Eigenvalues --- 0.94292 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 + RFO step: Lambda=-4.60754133D-06. + DidBck=F Rises=F RFO-DIIS coefs: 0.96020 0.03980 + Iteration 1 RMS(Cart)= 0.00251305 RMS(Int)= 0.00000522 + Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000021 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05145 0.00000 -0.00000 0.00003 0.00003 2.05148 + R2 2.53183 0.00004 0.00001 -0.00000 0.00001 2.53185 + R3 2.83127 0.00002 -0.00001 0.00007 0.00007 2.83134 + R4 2.58656 0.00010 -0.00000 0.00020 0.00020 2.58676 + R5 2.05228 -0.00001 0.00000 -0.00003 -0.00003 2.05225 + R6 2.70696 0.00011 0.00003 0.00021 0.00024 2.70719 + R7 2.75243 0.00002 -0.00000 0.00010 0.00010 2.75252 + R8 2.91179 -0.00005 -0.00004 0.00004 0.00000 2.91179 + R9 2.06595 -0.00002 0.00001 -0.00012 -0.00011 2.06585 + R10 2.87977 -0.00004 0.00004 -0.00031 -0.00027 2.87950 + R11 2.89101 0.00003 0.00001 0.00002 0.00002 2.89103 + R12 2.05945 0.00001 0.00000 0.00002 0.00002 2.05946 + R13 2.05728 -0.00003 -0.00001 -0.00005 -0.00005 2.05723 + R14 2.88430 -0.00009 0.00001 -0.00031 -0.00031 2.88399 + R15 2.05582 -0.00002 -0.00001 -0.00000 -0.00001 2.05581 + R16 2.05994 0.00002 -0.00001 0.00013 0.00011 2.06005 + R17 2.07049 0.00001 -0.00001 0.00012 0.00011 2.07059 + R18 2.06112 -0.00004 0.00000 -0.00012 -0.00012 2.06100 + R19 2.26868 -0.00009 -0.00001 0.00001 -0.00000 2.26868 + R20 2.53279 0.00026 -0.00000 0.00043 0.00043 2.53323 + R21 1.83276 -0.00002 -0.00002 0.00012 0.00009 1.83285 + R22 2.06559 -0.00002 -0.00000 -0.00003 -0.00003 2.06556 + R23 2.06166 -0.00002 -0.00000 -0.00006 -0.00006 2.06160 + R24 2.06569 -0.00000 -0.00000 0.00001 0.00001 2.06569 + A1 2.09375 -0.00002 0.00001 -0.00012 -0.00011 2.09365 + A2 2.04403 -0.00007 -0.00001 -0.00025 -0.00026 2.04376 + A3 2.14536 0.00009 -0.00000 0.00037 0.00037 2.14573 + A4 2.21380 0.00006 0.00001 0.00020 0.00021 2.21401 + A5 2.08727 0.00002 -0.00001 0.00019 0.00018 2.08745 + A6 1.98210 -0.00008 -0.00000 -0.00038 -0.00038 1.98172 + A7 2.13712 0.00007 -0.00001 0.00044 0.00042 2.13754 + A8 2.16270 -0.00001 -0.00003 0.00023 0.00020 2.16290 + A9 1.98334 -0.00006 0.00004 -0.00067 -0.00063 1.98271 + A10 1.80648 -0.00000 -0.00004 0.00010 0.00007 1.80655 + A11 1.95585 -0.00004 -0.00001 -0.00026 -0.00028 1.95557 + A12 1.95591 0.00009 -0.00005 0.00113 0.00108 1.95699 + A13 1.95166 0.00001 -0.00002 0.00010 0.00008 1.95174 + A14 1.91368 -0.00004 0.00005 -0.00047 -0.00043 1.91326 + A15 1.88066 -0.00002 0.00007 -0.00055 -0.00049 1.88018 + A16 1.79641 0.00000 0.00003 -0.00068 -0.00065 1.79577 + A17 1.89334 0.00002 -0.00003 0.00027 0.00024 1.89358 + A18 1.96650 -0.00002 -0.00002 0.00012 0.00010 1.96660 + A19 1.92992 -0.00002 0.00006 -0.00030 -0.00024 1.92968 + A20 1.98364 0.00002 -0.00004 0.00044 0.00041 1.98404 + A21 1.89156 -0.00000 -0.00001 0.00011 0.00010 1.89167 + A22 1.80067 0.00000 0.00003 -0.00057 -0.00054 1.80013 + A23 1.96583 0.00002 -0.00007 0.00081 0.00075 1.96658 + A24 1.91992 -0.00001 0.00005 -0.00037 -0.00032 1.91961 + A25 1.96552 -0.00002 -0.00001 0.00017 0.00016 1.96568 + A26 1.91497 0.00001 -0.00001 0.00005 0.00004 1.91501 + A27 1.89542 -0.00001 0.00001 -0.00013 -0.00012 1.89530 + A28 1.79730 0.00004 -0.00001 -0.00007 -0.00008 1.79723 + A29 1.93967 0.00001 0.00003 -0.00015 -0.00012 1.93954 + A30 1.93463 -0.00005 -0.00002 -0.00010 -0.00012 1.93450 + A31 1.94079 -0.00005 0.00004 -0.00070 -0.00066 1.94013 + A32 1.96140 0.00005 -0.00003 0.00088 0.00085 1.96225 + A33 1.88993 0.00001 -0.00001 0.00013 0.00011 1.89004 + A34 2.19087 0.00023 -0.00010 0.00146 0.00136 2.19223 + A35 1.94407 -0.00004 0.00007 -0.00051 -0.00045 1.94362 + A36 2.14725 -0.00018 0.00003 -0.00093 -0.00090 2.14636 + A37 1.89511 -0.00002 0.00001 -0.00018 -0.00018 1.89493 + A38 1.94985 -0.00005 -0.00000 -0.00032 -0.00032 1.94953 + A39 1.93639 -0.00002 -0.00002 0.00000 -0.00002 1.93637 + A40 1.95143 0.00004 0.00003 0.00010 0.00013 1.95155 + A41 1.87970 0.00002 0.00001 -0.00002 -0.00001 1.87969 + A42 1.86280 0.00001 -0.00001 0.00017 0.00016 1.86296 + A43 1.87985 0.00000 -0.00000 0.00008 0.00008 1.87993 + D1 0.00693 0.00004 0.00009 0.00073 0.00083 0.00775 + D2 -3.12913 -0.00003 -0.00016 -0.00001 -0.00018 -3.12931 + D3 3.13824 0.00006 0.00026 0.00038 0.00064 3.13888 + D4 0.00219 -0.00001 0.00000 -0.00036 -0.00036 0.00183 + D5 1.03879 0.00002 0.00009 0.00023 0.00032 1.03911 + D6 3.13651 -0.00000 0.00009 -0.00001 0.00008 3.13659 + D7 -1.04770 0.00001 0.00009 0.00017 0.00026 -1.04744 + D8 -2.09280 0.00001 -0.00007 0.00057 0.00050 -2.09230 + D9 0.00492 -0.00002 -0.00007 0.00033 0.00026 0.00517 + D10 2.10389 -0.00000 -0.00007 0.00051 0.00044 2.10433 + D11 0.01966 -0.00009 0.00002 -0.00363 -0.00361 0.01606 + D12 -3.11442 -0.00009 -0.00021 -0.00218 -0.00239 -3.11681 + D13 -3.12718 -0.00003 0.00026 -0.00292 -0.00266 -3.12984 + D14 0.02192 -0.00002 0.00003 -0.00147 -0.00144 0.02048 + D15 2.97386 -0.00003 -0.00036 0.00155 0.00119 2.97505 + D16 0.86808 -0.00002 -0.00031 0.00150 0.00120 0.86928 + D17 -1.24875 -0.00004 -0.00035 0.00160 0.00125 -1.24750 + D18 -0.17454 -0.00004 -0.00015 0.00024 0.00009 -0.17445 + D19 -2.28031 -0.00002 -0.00010 0.00020 0.00010 -2.28021 + D20 1.88604 -0.00004 -0.00014 0.00029 0.00015 1.88619 + D21 2.90265 0.00000 0.00041 -0.00313 -0.00272 2.89993 + D22 -1.30116 -0.00003 0.00047 -0.00406 -0.00359 -1.30475 + D23 0.80148 -0.00005 0.00045 -0.00406 -0.00361 0.79787 + D24 -0.23203 0.00001 0.00020 -0.00180 -0.00160 -0.23363 + D25 1.84735 -0.00002 0.00025 -0.00273 -0.00247 1.84487 + D26 -2.33320 -0.00004 0.00024 -0.00274 -0.00249 -2.33569 + D27 0.50687 0.00003 0.00004 0.00135 0.00139 0.50826 + D28 -1.53844 0.00004 -0.00003 0.00192 0.00188 -1.53656 + D29 2.65048 0.00005 0.00001 0.00152 0.00153 2.65200 + D30 2.61548 -0.00001 -0.00001 0.00115 0.00114 2.61662 + D31 0.57017 -0.00000 -0.00008 0.00171 0.00163 0.57180 + D32 -1.52410 0.00000 -0.00004 0.00132 0.00127 -1.52282 + D33 -1.58286 -0.00005 0.00009 0.00021 0.00030 -1.58255 + D34 2.65502 -0.00004 0.00002 0.00077 0.00079 2.65581 + D35 0.56075 -0.00004 0.00006 0.00037 0.00044 0.56119 + D36 -0.46731 -0.00006 -0.00053 -0.00583 -0.00637 -0.47368 + D37 2.72132 -0.00004 -0.00051 -0.00621 -0.00672 2.71459 + D38 1.52840 -0.00003 -0.00058 -0.00534 -0.00592 1.52248 + D39 -1.56616 -0.00001 -0.00056 -0.00572 -0.00628 -1.57244 + D40 -2.62688 -0.00006 -0.00053 -0.00585 -0.00638 -2.63326 + D41 0.56175 -0.00004 -0.00051 -0.00623 -0.00674 0.55501 + D42 -0.64897 -0.00004 0.00006 -0.00233 -0.00227 -0.65124 + D43 -2.77304 -0.00003 0.00009 -0.00261 -0.00252 -2.77555 + D44 1.39304 -0.00003 0.00008 -0.00274 -0.00265 1.39039 + D45 1.37025 -0.00002 0.00007 -0.00250 -0.00244 1.36781 + D46 -0.75382 -0.00001 0.00010 -0.00278 -0.00269 -0.75650 + D47 -2.87093 -0.00001 0.00009 -0.00291 -0.00282 -2.87375 + D48 -2.78107 -0.00002 0.00008 -0.00227 -0.00219 -2.78326 + D49 1.37805 -0.00001 0.00011 -0.00255 -0.00244 1.37561 + D50 -0.73906 -0.00001 0.00010 -0.00268 -0.00257 -0.74163 + D51 0.54073 0.00001 -0.00016 0.00259 0.00243 0.54316 + D52 -1.53786 0.00000 -0.00021 0.00314 0.00293 -1.53493 + D53 2.62342 -0.00000 -0.00020 0.00286 0.00266 2.62608 + D54 2.66501 0.00003 -0.00023 0.00330 0.00307 2.66808 + D55 0.58641 0.00002 -0.00028 0.00386 0.00357 0.58998 + D56 -1.53549 0.00002 -0.00027 0.00357 0.00330 -1.53219 + D57 -1.50478 0.00002 -0.00023 0.00329 0.00306 -1.50172 + D58 2.69981 0.00001 -0.00028 0.00384 0.00356 2.70338 + D59 0.57791 0.00000 -0.00027 0.00356 0.00329 0.58120 + D60 3.07599 0.00001 0.00002 0.00050 0.00052 3.07651 + D61 -0.01994 0.00002 0.00004 0.00006 0.00010 -0.01984 + Item Value Threshold Converged? + Maximum Force 0.000260 0.000450 YES + RMS Force 0.000051 0.000300 YES + Maximum Displacement 0.015511 0.001800 NO + RMS Displacement 0.002513 0.001200 NO + Predicted change in Energy=-2.303769D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.387022 1.482619 -0.731037 + 2 6 0 1.995925 0.702681 -0.284434 + 3 6 0 1.413270 -0.387491 0.232375 + 4 7 0 0.073197 -0.664811 0.264963 + 5 6 0 -0.908315 0.215807 -0.294897 + 6 6 0 -2.206181 -0.613181 -0.244425 + 7 6 0 -1.981169 -1.526333 0.962229 + 8 6 0 -0.494908 -1.860928 0.871731 + 9 1 0 -0.325347 -2.741677 0.242358 + 10 1 0 -0.656528 0.514921 -1.315788 + 11 6 0 -1.079084 1.484559 0.531518 + 12 1 0 -2.277625 -1.199638 -1.160217 + 13 1 0 -3.097344 0.006810 -0.163341 + 14 1 0 -2.611731 -2.412579 0.940889 + 15 1 0 -2.179862 -0.980514 1.884722 + 16 1 0 -0.050280 -2.048414 1.849809 + 17 8 0 -0.871214 1.584563 1.709681 + 18 8 0 -1.554777 2.492293 -0.213598 + 19 1 0 -1.703357 3.258665 0.361998 + 20 1 0 2.027106 -1.158856 0.688014 + 21 6 0 3.478483 0.918660 -0.269555 + 22 1 0 3.749351 1.825242 0.277700 + 23 1 0 3.990074 0.079779 0.204507 + 24 1 0 3.883294 1.027522 -1.279101 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085597 0.000000 + 3 C 2.103845 1.339796 0.000000 + 4 N 2.707325 2.422552 1.368855 0.000000 + 5 C 2.657743 2.944786 2.455961 1.432584 0.000000 + 6 C 4.188112 4.403498 3.657691 2.336174 1.540853 + 7 C 4.823448 4.726515 3.654020 2.334270 2.401340 + 8 C 4.158104 3.756735 2.494180 1.456573 2.417593 + 9 H 4.660943 4.186815 2.926616 2.114881 3.061897 + 10 H 2.335481 2.852096 2.737741 2.103103 1.093199 + 11 C 2.770510 3.276094 3.131436 2.453283 1.523763 + 12 H 4.561615 4.759101 4.027605 2.800633 2.151110 + 13 H 4.754979 5.142012 4.545075 3.269074 2.202915 + 14 H 5.827343 5.695327 4.561097 3.274203 3.367077 + 15 H 5.062794 4.997558 3.999066 2.792769 2.792626 + 16 H 4.603781 4.038623 2.741667 2.107449 3.234608 + 17 O 3.326729 3.602041 3.360104 2.835279 2.427592 + 18 O 3.152993 3.976835 4.159490 3.584219 2.367892 + 19 H 3.728204 4.542644 4.798397 4.308041 3.212878 + 20 H 3.066073 2.100464 1.086004 2.059323 3.387109 + 21 C 2.214775 1.498281 2.494608 3.793292 4.442819 + 22 H 2.591436 2.156534 3.217999 4.440117 4.961048 + 23 H 3.101464 2.145623 2.618976 3.987480 4.925659 + 24 H 2.595932 2.158019 3.223017 4.445780 4.958533 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529867 0.000000 + 8 C 2.393979 1.526144 0.000000 + 9 H 2.881838 2.176470 1.095710 0.000000 + 10 H 2.195873 3.333280 3.233577 3.625319 0.000000 + 11 C 2.504586 3.172497 3.413105 4.302651 2.128683 + 12 H 1.089822 2.167809 2.782840 2.855957 2.364714 + 13 H 1.088638 2.205285 3.366376 3.924632 2.746615 + 14 H 2.192549 1.087886 2.188616 2.413255 4.181586 + 15 H 2.160763 1.090133 2.154147 3.039454 3.847095 + 16 H 3.330709 2.188310 1.090634 1.772054 4.118159 + 17 O 3.229667 3.386496 3.565834 4.600800 3.216161 + 18 O 3.173208 4.208769 4.609967 5.395724 2.435503 + 19 H 3.951173 4.830492 5.284922 6.157705 3.382151 + 20 H 4.368973 4.034415 2.624350 2.870186 3.744148 + 21 C 5.887494 6.107625 4.981614 5.303702 4.284382 + 22 H 6.456538 6.673867 5.652827 6.120553 4.864968 + 23 H 6.251025 6.229725 4.932199 5.156055 4.908315 + 24 H 6.390944 6.777732 5.669027 5.851013 4.568817 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 3.391664 0.000000 + 13 H 2.596140 1.766697 0.000000 + 14 H 4.207645 2.448979 2.703440 0.000000 + 15 H 3.019845 3.054379 2.451763 1.768655 0.000000 + 16 H 3.908738 3.839498 4.190623 2.742222 2.382593 + 17 O 1.200533 4.238642 3.309557 4.426916 2.884930 + 18 O 1.340526 3.879298 2.925690 5.148569 4.105371 + 19 H 1.888360 4.745881 3.576834 5.772630 4.529502 + 20 H 4.081734 4.684905 5.323868 4.811920 4.377499 + 21 C 4.661907 6.197842 6.639597 7.046491 6.345443 + 22 H 4.847089 6.895067 7.097777 7.672177 6.753544 + 23 H 5.270361 6.540904 7.097332 7.094923 6.481933 + 24 H 5.302114 6.552197 7.142554 7.677759 7.127681 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 3.727210 0.000000 + 18 O 5.209528 2.233883 0.000000 + 19 H 5.754245 2.304632 0.969903 0.000000 + 20 H 2.540987 4.119515 5.193619 5.791125 0.000000 + 21 C 5.074190 4.825004 5.273819 5.720660 2.709152 + 22 H 5.649242 4.843358 5.368436 5.638602 3.469773 + 23 H 4.853935 5.306792 6.061386 6.522673 2.370915 + 24 H 5.892747 5.643444 5.731794 6.235533 3.477819 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.093045 0.000000 + 23 H 1.090954 1.763503 0.000000 + 24 H 1.093118 1.754402 1.763721 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.918942 0.952281 -0.707476 + 2 6 0 2.288192 0.029135 -0.271614 + 3 6 0 1.429123 -0.942374 0.064874 + 4 7 0 0.068703 -0.923788 -0.085712 + 5 6 0 -0.625701 0.186284 -0.666953 + 6 6 0 -2.061437 -0.342653 -0.848925 + 7 6 0 -2.193843 -1.366008 0.280546 + 8 6 0 -0.810207 -2.007974 0.331017 + 9 1 0 -0.743040 -2.857675 -0.357514 + 10 1 0 -0.182815 0.495164 -1.617494 + 11 6 0 -0.640455 1.400041 0.254151 + 12 1 0 -2.128662 -0.833232 -1.819763 + 13 1 0 -2.808144 0.448658 -0.811654 + 14 1 0 -2.984981 -2.090455 0.099510 + 15 1 0 -2.397725 -0.856831 1.222651 + 16 1 0 -0.549333 -2.356312 1.331061 + 17 8 0 -0.576613 1.368816 1.452578 + 18 8 0 -0.793498 2.537198 -0.439003 + 19 1 0 -0.856705 3.274798 0.187625 + 20 1 0 1.803710 -1.858884 0.511078 + 21 6 0 3.767680 -0.083463 -0.063560 + 22 1 0 4.143745 0.701603 0.597496 + 23 1 0 4.026763 -1.044817 0.382372 + 24 1 0 4.318102 0.006170 -1.003723 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4214060 0.9104300 0.6511099 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.0430825223 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.0421469148 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.0372059503 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18822 LenP2D= 39715. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.93D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-170633.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000117 0.000378 0.000118 Ang= 0.05 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9590832. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1779. + Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1039 99. + Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1779. + Iteration 1 A^-1*A deviation from orthogonality is 2.36D-14 for 1156 1127. + Error on total polarization charges = 0.03565 + SCF Done: E(RM062X) = -517.875163919 A.U. after 8 cycles + NFock= 8 Conv=0.81D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.10 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18822 LenP2D= 39715. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000001225 -0.000003784 -0.000022000 + 2 6 -0.000016241 -0.000027058 0.000014293 + 3 6 -0.000011424 0.000063948 0.000072732 + 4 7 0.000023729 -0.000014906 0.000038104 + 5 6 -0.000112999 0.000064306 -0.000053539 + 6 6 0.000056425 -0.000005967 0.000038186 + 7 6 0.000020007 -0.000049002 0.000020132 + 8 6 -0.000077214 -0.000031565 0.000042391 + 9 1 -0.000017700 0.000003234 0.000005330 + 10 1 -0.000028097 0.000001871 -0.000015241 + 11 6 0.000232418 -0.000014575 0.000119317 + 12 1 0.000024117 0.000013177 -0.000020996 + 13 1 0.000014406 -0.000006714 -0.000007971 + 14 1 0.000000156 0.000019303 0.000003689 + 15 1 0.000027445 -0.000000064 -0.000004105 + 16 1 0.000019424 -0.000008763 -0.000022928 + 17 8 -0.000035372 -0.000097727 -0.000077221 + 18 8 -0.000117652 0.000177881 -0.000078306 + 19 1 0.000022826 -0.000068310 -0.000039957 + 20 1 -0.000015933 -0.000011864 0.000004095 + 21 6 0.000015668 0.000017298 -0.000024283 + 22 1 -0.000006342 -0.000010822 -0.000006376 + 23 1 -0.000010109 -0.000006717 -0.000000972 + 24 1 -0.000008763 -0.000003181 0.000015624 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000232418 RMS 0.000052802 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000175665 RMS 0.000032795 + Search for a local minimum. + Step number 7 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 4 3 5 + 6 7 + DE= -2.44D-06 DEPred=-2.30D-06 R= 1.06D+00 + TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 7.1823D-01 6.6880D-02 + Trust test= 1.06D+00 RLast= 2.23D-02 DXMaxT set to 4.27D-01 + ITU= 1 1 1 -1 1 1 0 + Eigenvalues --- 0.00340 0.00421 0.00694 0.00850 0.00976 + Eigenvalues --- 0.01718 0.02000 0.02295 0.02733 0.02866 + Eigenvalues --- 0.02956 0.03192 0.04506 0.04733 0.04967 + Eigenvalues --- 0.05327 0.05610 0.05892 0.06173 0.06642 + Eigenvalues --- 0.06856 0.06925 0.07005 0.07169 0.07229 + Eigenvalues --- 0.08261 0.09229 0.10687 0.14277 0.15684 + Eigenvalues --- 0.16000 0.16015 0.16024 0.16133 0.16262 + Eigenvalues --- 0.19395 0.21475 0.21731 0.22283 0.24137 + Eigenvalues --- 0.25097 0.26688 0.27424 0.28568 0.29518 + Eigenvalues --- 0.30823 0.33023 0.33649 0.34032 0.34076 + Eigenvalues --- 0.34119 0.34237 0.34276 0.34318 0.34339 + Eigenvalues --- 0.34367 0.34474 0.34662 0.34855 0.35346 + Eigenvalues --- 0.35540 0.50335 0.51461 0.53266 0.58227 + Eigenvalues --- 0.96145 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 + RFO step: Lambda=-1.16881476D-06. + DidBck=F Rises=F RFO-DIIS coefs: 1.36016 -0.21290 -0.14726 + Iteration 1 RMS(Cart)= 0.00180443 RMS(Int)= 0.00000128 + Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000042 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05148 0.00001 0.00002 0.00001 0.00003 2.05151 + R2 2.53185 -0.00002 -0.00005 0.00000 -0.00005 2.53180 + R3 2.83134 -0.00001 0.00005 -0.00007 -0.00002 2.83132 + R4 2.58676 -0.00005 0.00007 -0.00011 -0.00004 2.58672 + R5 2.05225 0.00000 -0.00001 0.00001 -0.00000 2.05225 + R6 2.70719 0.00003 -0.00002 0.00021 0.00019 2.70738 + R7 2.75252 0.00004 0.00004 0.00010 0.00014 2.75267 + R8 2.91179 -0.00005 0.00013 -0.00024 -0.00010 2.91169 + R9 2.06585 0.00001 -0.00009 0.00009 0.00001 2.06585 + R10 2.87950 -0.00005 -0.00025 -0.00000 -0.00026 2.87924 + R11 2.89103 0.00004 -0.00001 0.00010 0.00008 2.89111 + R12 2.05946 0.00001 -0.00000 0.00004 0.00004 2.05951 + R13 2.05723 -0.00002 0.00000 -0.00005 -0.00005 2.05718 + R14 2.88399 -0.00007 -0.00013 -0.00022 -0.00035 2.88364 + R15 2.05581 -0.00001 0.00002 -0.00005 -0.00003 2.05578 + R16 2.06005 -0.00001 0.00009 -0.00007 0.00002 2.06008 + R17 2.07059 -0.00001 0.00009 -0.00006 0.00003 2.07062 + R18 2.06100 -0.00001 -0.00006 -0.00001 -0.00006 2.06094 + R19 2.26868 -0.00009 0.00005 -0.00009 -0.00004 2.26864 + R20 2.53323 0.00018 0.00016 0.00026 0.00041 2.53364 + R21 1.83285 -0.00008 0.00012 -0.00020 -0.00009 1.83277 + R22 2.06556 -0.00001 0.00001 -0.00004 -0.00003 2.06553 + R23 2.06160 -0.00000 -0.00002 0.00001 -0.00001 2.06159 + R24 2.06569 -0.00002 0.00001 -0.00006 -0.00004 2.06565 + A1 2.09365 -0.00001 -0.00009 0.00004 -0.00005 2.09360 + A2 2.04376 -0.00001 -0.00005 -0.00007 -0.00012 2.04364 + A3 2.14573 0.00002 0.00014 0.00003 0.00017 2.14590 + A4 2.21401 -0.00005 0.00003 -0.00019 -0.00016 2.21385 + A5 2.08745 0.00004 0.00010 0.00016 0.00026 2.08771 + A6 1.98172 0.00000 -0.00013 0.00003 -0.00010 1.98162 + A7 2.13754 -0.00006 0.00021 -0.00034 -0.00013 2.13741 + A8 2.16290 0.00003 0.00017 -0.00002 0.00015 2.16306 + A9 1.98271 0.00003 -0.00039 0.00036 -0.00003 1.98268 + A10 1.80655 -0.00004 0.00017 -0.00031 -0.00014 1.80640 + A11 1.95557 0.00005 -0.00005 0.00039 0.00034 1.95591 + A12 1.95699 -0.00006 0.00057 -0.00082 -0.00025 1.95674 + A13 1.95174 -0.00001 0.00009 -0.00011 -0.00002 1.95172 + A14 1.91326 0.00008 -0.00033 0.00050 0.00017 1.91342 + A15 1.88018 -0.00001 -0.00042 0.00032 -0.00010 1.88008 + A16 1.79577 0.00004 -0.00035 0.00048 0.00013 1.79590 + A17 1.89358 -0.00002 0.00019 -0.00046 -0.00027 1.89331 + A18 1.96660 -0.00002 0.00010 -0.00009 0.00001 1.96661 + A19 1.92968 0.00001 -0.00031 0.00024 -0.00007 1.92961 + A20 1.98404 -0.00001 0.00028 -0.00011 0.00017 1.98421 + A21 1.89167 0.00001 0.00007 -0.00006 0.00001 1.89167 + A22 1.80013 0.00000 -0.00030 0.00002 -0.00028 1.79985 + A23 1.96658 0.00001 0.00053 -0.00027 0.00025 1.96683 + A24 1.91961 -0.00000 -0.00030 0.00028 -0.00001 1.91960 + A25 1.96568 -0.00000 0.00009 0.00007 0.00017 1.96585 + A26 1.91501 -0.00001 0.00005 -0.00024 -0.00018 1.91482 + A27 1.89530 0.00000 -0.00009 0.00012 0.00003 1.89534 + A28 1.79723 -0.00002 -0.00001 -0.00018 -0.00019 1.79704 + A29 1.93954 -0.00000 -0.00015 0.00019 0.00004 1.93959 + A30 1.93450 0.00001 0.00003 -0.00007 -0.00003 1.93447 + A31 1.94013 -0.00000 -0.00039 0.00017 -0.00022 1.93992 + A32 1.96225 0.00002 0.00041 -0.00002 0.00038 1.96263 + A33 1.89004 -0.00001 0.00009 -0.00008 0.00001 1.89005 + A34 2.19223 -0.00012 0.00086 -0.00086 0.00001 2.19223 + A35 1.94362 0.00005 -0.00040 0.00035 -0.00005 1.94357 + A36 2.14636 0.00007 -0.00045 0.00045 0.00000 2.14636 + A37 1.89493 -0.00003 -0.00010 -0.00022 -0.00032 1.89461 + A38 1.94953 -0.00000 -0.00011 -0.00001 -0.00012 1.94941 + A39 1.93637 -0.00001 0.00007 -0.00012 -0.00004 1.93633 + A40 1.95155 -0.00000 -0.00005 0.00003 -0.00002 1.95153 + A41 1.87969 0.00001 -0.00003 0.00008 0.00005 1.87973 + A42 1.86296 0.00000 0.00009 -0.00000 0.00008 1.86304 + A43 1.87993 0.00001 0.00003 0.00003 0.00007 1.88000 + D1 0.00775 0.00000 -0.00005 0.00008 0.00003 0.00778 + D2 -3.12931 -0.00001 0.00053 -0.00111 -0.00058 -3.12988 + D3 3.13888 0.00001 -0.00072 0.00106 0.00034 3.13922 + D4 0.00183 -0.00001 -0.00014 -0.00012 -0.00027 0.00156 + D5 1.03911 0.00001 -0.00022 0.00072 0.00049 1.03960 + D6 3.13659 0.00001 -0.00029 0.00073 0.00044 3.13703 + D7 -1.04744 0.00001 -0.00023 0.00071 0.00048 -1.04696 + D8 -2.09230 -0.00000 0.00043 -0.00024 0.00019 -2.09211 + D9 0.00517 -0.00000 0.00037 -0.00023 0.00014 0.00531 + D10 2.10433 -0.00000 0.00043 -0.00025 0.00018 2.10451 + D11 0.01606 -0.00002 -0.00138 -0.00097 -0.00236 0.01370 + D12 -3.11681 -0.00002 -0.00009 -0.00097 -0.00107 -3.11788 + D13 -3.12984 -0.00001 -0.00193 0.00015 -0.00178 -3.13162 + D14 0.02048 -0.00001 -0.00064 0.00015 -0.00049 0.01999 + D15 2.97505 0.00001 0.00175 0.00103 0.00278 2.97783 + D16 0.86928 0.00002 0.00156 0.00115 0.00271 0.87200 + D17 -1.24750 0.00005 0.00173 0.00105 0.00277 -1.24472 + D18 -0.17445 0.00001 0.00058 0.00103 0.00162 -0.17283 + D19 -2.28021 0.00002 0.00040 0.00115 0.00155 -2.27866 + D20 1.88619 0.00005 0.00056 0.00104 0.00161 1.88780 + D21 2.89993 -0.00000 -0.00249 -0.00069 -0.00318 2.89675 + D22 -1.30475 -0.00002 -0.00302 -0.00050 -0.00352 -1.30828 + D23 0.79787 -0.00002 -0.00298 -0.00053 -0.00351 0.79436 + D24 -0.23363 -0.00001 -0.00130 -0.00069 -0.00199 -0.23562 + D25 1.84487 -0.00002 -0.00183 -0.00050 -0.00234 1.84254 + D26 -2.33569 -0.00002 -0.00179 -0.00053 -0.00232 -2.33801 + D27 0.50826 -0.00002 0.00036 -0.00092 -0.00056 0.50770 + D28 -1.53656 -0.00004 0.00080 -0.00123 -0.00043 -1.53699 + D29 2.65200 -0.00002 0.00052 -0.00079 -0.00027 2.65174 + D30 2.61662 0.00001 0.00045 -0.00070 -0.00025 2.61637 + D31 0.57180 -0.00001 0.00089 -0.00101 -0.00012 0.57168 + D32 -1.52282 0.00001 0.00061 -0.00057 0.00004 -1.52278 + D33 -1.58255 0.00004 -0.00023 -0.00004 -0.00027 -1.58283 + D34 2.65581 0.00002 0.00021 -0.00035 -0.00014 2.65567 + D35 0.56119 0.00004 -0.00007 0.00009 0.00002 0.56121 + D36 -0.47368 -0.00000 -0.00033 -0.00060 -0.00093 -0.47461 + D37 2.71459 0.00004 -0.00053 0.00059 0.00006 2.71465 + D38 1.52248 -0.00004 0.00000 -0.00115 -0.00115 1.52133 + D39 -1.57244 -0.00000 -0.00021 0.00005 -0.00016 -1.57260 + D40 -2.63326 -0.00001 -0.00034 -0.00078 -0.00113 -2.63439 + D41 0.55501 0.00003 -0.00055 0.00041 -0.00014 0.55487 + D42 -0.65124 -0.00000 -0.00104 0.00040 -0.00064 -0.65188 + D43 -2.77555 -0.00001 -0.00123 0.00044 -0.00079 -2.77635 + D44 1.39039 -0.00002 -0.00127 0.00026 -0.00100 1.38939 + D45 1.36781 -0.00001 -0.00113 0.00022 -0.00091 1.36690 + D46 -0.75650 -0.00001 -0.00133 0.00027 -0.00106 -0.75757 + D47 -2.87375 -0.00002 -0.00136 0.00009 -0.00127 -2.87502 + D48 -2.78326 0.00000 -0.00107 0.00025 -0.00083 -2.78408 + D49 1.37561 -0.00000 -0.00127 0.00029 -0.00098 1.37463 + D50 -0.74163 -0.00001 -0.00131 0.00012 -0.00119 -0.74282 + D51 0.54316 -0.00002 0.00147 -0.00004 0.00143 0.54459 + D52 -1.53493 -0.00001 0.00184 -0.00024 0.00159 -1.53334 + D53 2.62608 -0.00001 0.00171 -0.00024 0.00147 2.62755 + D54 2.66808 -0.00001 0.00197 -0.00032 0.00164 2.66972 + D55 0.58998 0.00000 0.00233 -0.00052 0.00180 0.59179 + D56 -1.53219 -0.00000 0.00220 -0.00052 0.00168 -1.53051 + D57 -1.50172 -0.00001 0.00195 -0.00028 0.00167 -1.50004 + D58 2.70338 -0.00000 0.00231 -0.00048 0.00183 2.70521 + D59 0.58120 -0.00000 0.00219 -0.00048 0.00171 0.58291 + D60 3.07651 -0.00002 0.00012 -0.00035 -0.00023 3.07628 + D61 -0.01984 0.00003 -0.00012 0.00085 0.00072 -0.01912 + Item Value Threshold Converged? + Maximum Force 0.000176 0.000450 YES + RMS Force 0.000033 0.000300 YES + Maximum Displacement 0.005922 0.001800 NO + RMS Displacement 0.001804 0.001200 NO + Predicted change in Energy=-5.799008D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.386360 1.481590 -0.732408 + 2 6 0 1.995385 0.702590 -0.284299 + 3 6 0 1.412970 -0.387496 0.232900 + 4 7 0 0.073057 -0.665650 0.264037 + 5 6 0 -0.908456 0.215293 -0.295566 + 6 6 0 -2.206624 -0.613018 -0.243426 + 7 6 0 -1.980801 -1.526210 0.963102 + 8 6 0 -0.495186 -1.862139 0.870123 + 9 1 0 -0.327605 -2.742194 0.239225 + 10 1 0 -0.657615 0.513907 -1.316838 + 11 6 0 -1.077496 1.484398 0.530411 + 12 1 0 -2.279129 -1.199576 -1.159096 + 13 1 0 -3.097386 0.007417 -0.161671 + 14 1 0 -2.612339 -2.411776 0.943179 + 15 1 0 -2.177188 -0.979883 1.885802 + 16 1 0 -0.049040 -2.051407 1.847130 + 17 8 0 -0.869307 1.584514 1.708488 + 18 8 0 -1.553292 2.492281 -0.214830 + 19 1 0 -1.700866 3.258759 0.360808 + 20 1 0 2.026670 -1.158326 0.689623 + 21 6 0 3.477745 0.919773 -0.268329 + 22 1 0 3.747290 1.826964 0.278538 + 23 1 0 3.989567 0.081645 0.206797 + 24 1 0 3.883286 1.028244 -1.277600 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085612 0.000000 + 3 C 2.103808 1.339772 0.000000 + 4 N 2.707085 2.422416 1.368835 0.000000 + 5 C 2.657164 2.944466 2.455942 1.432684 0.000000 + 6 C 4.187603 4.403337 3.657761 2.336073 1.540798 + 7 C 4.822799 4.725845 3.653430 2.334007 2.401458 + 8 C 4.157985 3.756789 2.494331 1.456649 2.417714 + 9 H 4.660697 4.187707 2.928181 2.114989 3.061064 + 10 H 2.335767 2.853095 2.738895 2.103427 1.093202 + 11 C 2.768628 3.273770 3.129684 2.453046 1.523628 + 12 H 4.561417 4.759725 4.028489 2.800565 2.150879 + 13 H 4.754251 5.141461 4.544772 3.268937 2.202851 + 14 H 5.827134 5.695358 4.561286 3.274377 3.367373 + 15 H 5.060903 4.995039 3.996529 2.791498 2.792219 + 16 H 4.603961 4.038213 2.740769 2.107466 3.235378 + 17 O 3.325146 3.599367 3.357822 2.835088 2.427453 + 18 O 3.151339 3.975038 4.158400 3.584251 2.367912 + 19 H 3.726179 4.540091 4.796614 4.307801 3.212697 + 20 H 3.066158 2.100598 1.086003 2.059238 3.387092 + 21 C 2.214701 1.498271 2.494690 3.793268 4.442499 + 22 H 2.591386 2.156426 3.217912 4.439969 4.960146 + 23 H 3.101393 2.145580 2.619089 3.987578 4.925532 + 24 H 2.595649 2.157977 3.223102 4.445646 4.958434 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529910 0.000000 + 8 C 2.393599 1.525958 0.000000 + 9 H 2.880461 2.176160 1.095725 0.000000 + 10 H 2.195815 3.333321 3.233385 3.623870 0.000000 + 11 C 2.504578 3.172845 3.413766 4.302465 2.128493 + 12 H 1.089843 2.167813 2.781937 2.853668 2.364363 + 13 H 1.088613 2.205422 3.366197 3.923361 2.746529 + 14 H 2.192754 1.087872 2.188556 2.413450 4.181895 + 15 H 2.160803 1.090145 2.153859 3.039394 3.846741 + 16 H 3.330850 2.188388 1.090602 1.772045 4.118483 + 17 O 3.229168 3.386388 3.566824 4.601366 3.216148 + 18 O 3.173412 4.209342 4.610606 5.395202 2.435287 + 19 H 3.951144 4.830843 5.285514 6.157277 3.381875 + 20 H 4.369065 4.033604 2.624441 2.872996 3.745350 + 21 C 5.887455 6.106962 4.981896 5.305497 4.285476 + 22 H 6.455621 6.672588 5.653145 6.122378 4.865443 + 23 H 6.251244 6.229165 4.932678 5.158788 4.909646 + 24 H 6.391421 6.777425 5.669042 5.852226 4.570106 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 3.391471 0.000000 + 13 H 2.596230 1.766700 0.000000 + 14 H 4.207886 2.449493 2.703416 0.000000 + 15 H 3.019783 3.054515 2.452279 1.768676 0.000000 + 16 H 3.910677 3.838790 4.191235 2.741806 2.382997 + 17 O 1.200512 4.238135 3.308937 4.426533 2.884115 + 18 O 1.340744 3.879212 2.926022 5.149014 4.105828 + 19 H 1.888309 4.745655 3.576937 5.772773 4.529743 + 20 H 4.079852 4.686083 5.323496 4.812052 4.374370 + 21 C 4.659078 6.198928 6.638984 7.046709 6.342494 + 22 H 4.843485 6.895249 7.096064 7.671607 6.749898 + 23 H 5.267596 6.542457 7.096914 7.095392 6.478794 + 24 H 5.299654 6.553822 7.142630 7.678460 7.125238 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 3.729877 0.000000 + 18 O 5.211484 2.234060 0.000000 + 19 H 5.756349 2.304523 0.969858 0.000000 + 20 H 2.538895 4.116788 5.192408 5.789066 0.000000 + 21 C 5.073587 4.821467 5.271335 5.717051 2.709573 + 22 H 5.649280 4.839060 5.364907 5.633756 3.470083 + 23 H 4.852932 5.303051 6.059061 6.519111 2.371416 + 24 H 5.891636 5.640327 5.729682 6.232361 3.478229 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.093029 0.000000 + 23 H 1.090947 1.763515 0.000000 + 24 H 1.093095 1.754427 1.763740 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.918847 0.949741 -0.709117 + 2 6 0 2.287331 0.026855 -0.272019 + 3 6 0 1.427500 -0.943798 0.064896 + 4 7 0 0.067231 -0.924427 -0.086767 + 5 6 0 -0.626103 0.186856 -0.667215 + 6 6 0 -2.062848 -0.339854 -0.847209 + 7 6 0 -2.195235 -1.363570 0.281996 + 8 6 0 -0.812857 -2.008044 0.329218 + 9 1 0 -0.748399 -2.856420 -0.361229 + 10 1 0 -0.184138 0.495251 -1.618346 + 11 6 0 -0.637439 1.400382 0.254016 + 12 1 0 -2.131972 -0.829977 -1.818168 + 13 1 0 -2.808286 0.452561 -0.808748 + 14 1 0 -2.988216 -2.086328 0.102365 + 15 1 0 -2.395959 -0.854443 1.224820 + 16 1 0 -0.550813 -2.358924 1.328032 + 17 8 0 -0.572922 1.368815 1.452378 + 18 8 0 -0.789501 2.538066 -0.438911 + 19 1 0 -0.850718 3.275450 0.188099 + 20 1 0 1.801053 -1.860364 0.511851 + 21 6 0 3.766669 -0.086280 -0.063273 + 22 1 0 4.142691 0.699107 0.597399 + 23 1 0 4.025075 -1.047429 0.383476 + 24 1 0 4.317492 0.002441 -1.003262 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4214760 0.9108740 0.6512746 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.0839806765 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.0830449713 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.0781040061 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18824 LenP2D= 39717. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.93D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-170633.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000088 -0.000140 0.000585 Ang= -0.07 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9601563. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 246. + Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1056 306. + Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1789. + Iteration 1 A^-1*A deviation from orthogonality is 3.77D-14 for 1157 1128. + Error on total polarization charges = 0.03564 + SCF Done: E(RM062X) = -517.875164832 A.U. after 7 cycles + NFock= 7 Conv=0.82D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.10 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18824 LenP2D= 39717. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000008135 -0.000010967 -0.000016382 + 2 6 -0.000002706 -0.000002079 -0.000008459 + 3 6 -0.000005955 -0.000005896 0.000004673 + 4 7 0.000003233 -0.000010579 0.000058172 + 5 6 -0.000019731 0.000007054 -0.000027999 + 6 6 0.000021007 -0.000041098 0.000018205 + 7 6 -0.000018205 0.000007541 0.000032692 + 8 6 -0.000017549 -0.000000128 -0.000013210 + 9 1 -0.000002497 0.000003431 0.000010716 + 10 1 -0.000013517 -0.000021845 -0.000021162 + 11 6 0.000039034 0.000074765 0.000099199 + 12 1 0.000001844 0.000008024 -0.000006829 + 13 1 0.000001332 -0.000000941 0.000000249 + 14 1 -0.000008151 0.000014379 -0.000019207 + 15 1 0.000011510 0.000000637 -0.000009344 + 16 1 0.000019054 0.000003606 -0.000009360 + 17 8 -0.000014328 -0.000053661 -0.000088370 + 18 8 -0.000012830 0.000044463 0.000006648 + 19 1 0.000005987 -0.000020795 -0.000027133 + 20 1 0.000002510 0.000005481 0.000005747 + 21 6 -0.000004554 0.000011024 0.000010101 + 22 1 0.000012794 -0.000003703 -0.000005289 + 23 1 -0.000001838 -0.000006752 0.000000058 + 24 1 -0.000004579 -0.000001961 0.000006285 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000099199 RMS 0.000024809 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000091131 RMS 0.000014916 + Search for a local minimum. + Step number 8 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 4 3 5 + 6 7 8 + DE= -9.13D-07 DEPred=-5.80D-07 R= 1.57D+00 + Trust test= 1.57D+00 RLast= 1.14D-02 DXMaxT set to 4.27D-01 + ITU= 0 1 1 1 -1 1 1 0 + Eigenvalues --- 0.00288 0.00424 0.00694 0.00848 0.00980 + Eigenvalues --- 0.01719 0.01922 0.02294 0.02723 0.02857 + Eigenvalues --- 0.03030 0.03187 0.04537 0.04785 0.04956 + Eigenvalues --- 0.05350 0.05606 0.05923 0.06211 0.06665 + Eigenvalues --- 0.06858 0.06968 0.07041 0.07169 0.07251 + Eigenvalues --- 0.08249 0.09233 0.10721 0.13861 0.15853 + Eigenvalues --- 0.16004 0.16010 0.16051 0.16248 0.16304 + Eigenvalues --- 0.19446 0.21434 0.21787 0.22436 0.24179 + Eigenvalues --- 0.25330 0.26215 0.27418 0.28520 0.29403 + Eigenvalues --- 0.31258 0.33022 0.33684 0.34037 0.34086 + Eigenvalues --- 0.34118 0.34225 0.34278 0.34318 0.34326 + Eigenvalues --- 0.34372 0.34443 0.34805 0.34942 0.35366 + Eigenvalues --- 0.36112 0.50373 0.51371 0.53034 0.58436 + Eigenvalues --- 0.95363 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 + RFO step: Lambda=-3.15104451D-07. + DidBck=F Rises=F RFO-DIIS coefs: 1.57475 -0.50490 -0.11432 0.04446 + Iteration 1 RMS(Cart)= 0.00122814 RMS(Int)= 0.00000056 + Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000010 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05151 -0.00000 0.00001 -0.00002 -0.00001 2.05150 + R2 2.53180 0.00001 -0.00001 0.00001 -0.00000 2.53180 + R3 2.83132 0.00000 -0.00002 0.00003 0.00001 2.83133 + R4 2.58672 0.00000 -0.00001 0.00002 0.00001 2.58673 + R5 2.05225 -0.00000 -0.00000 -0.00000 -0.00001 2.05224 + R6 2.70738 0.00002 0.00016 -0.00003 0.00013 2.70751 + R7 2.75267 -0.00001 0.00009 -0.00009 -0.00000 2.75266 + R8 2.91169 -0.00000 -0.00010 0.00010 -0.00000 2.91168 + R9 2.06585 0.00001 0.00001 0.00001 0.00002 2.06588 + R10 2.87924 0.00003 -0.00012 0.00018 0.00006 2.87930 + R11 2.89111 -0.00001 0.00006 -0.00010 -0.00005 2.89106 + R12 2.05951 0.00000 0.00003 -0.00001 0.00001 2.05952 + R13 2.05718 -0.00000 -0.00004 0.00002 -0.00002 2.05716 + R14 2.88364 0.00000 -0.00022 0.00012 -0.00010 2.88354 + R15 2.05578 -0.00001 -0.00002 0.00000 -0.00002 2.05576 + R16 2.06008 -0.00001 0.00001 -0.00003 -0.00003 2.06005 + R17 2.07062 -0.00001 0.00001 -0.00001 -0.00000 2.07062 + R18 2.06094 -0.00000 -0.00004 0.00001 -0.00003 2.06091 + R19 2.26864 -0.00009 -0.00004 -0.00008 -0.00012 2.26852 + R20 2.53364 0.00003 0.00027 -0.00011 0.00016 2.53380 + R21 1.83277 -0.00003 -0.00007 0.00000 -0.00007 1.83270 + R22 2.06553 -0.00000 -0.00003 0.00002 -0.00000 2.06552 + R23 2.06159 0.00000 -0.00001 0.00001 0.00000 2.06159 + R24 2.06565 -0.00001 -0.00003 -0.00001 -0.00003 2.06562 + A1 2.09360 0.00001 -0.00002 0.00005 0.00003 2.09363 + A2 2.04364 -0.00000 -0.00010 0.00005 -0.00005 2.04359 + A3 2.14590 -0.00001 0.00012 -0.00010 0.00002 2.14592 + A4 2.21385 0.00000 -0.00006 0.00007 0.00001 2.21386 + A5 2.08771 -0.00001 0.00015 -0.00014 0.00001 2.08772 + A6 1.98162 0.00000 -0.00009 0.00007 -0.00001 1.98160 + A7 2.13741 -0.00000 -0.00006 0.00004 -0.00002 2.13739 + A8 2.16306 0.00000 0.00007 -0.00002 0.00005 2.16311 + A9 1.98268 0.00000 -0.00001 -0.00001 -0.00003 1.98265 + A10 1.80640 -0.00001 -0.00012 0.00003 -0.00009 1.80631 + A11 1.95591 0.00001 0.00016 -0.00000 0.00016 1.95606 + A12 1.95674 -0.00003 -0.00012 -0.00014 -0.00026 1.95648 + A13 1.95172 -0.00001 -0.00002 -0.00010 -0.00013 1.95160 + A14 1.91342 0.00002 0.00012 -0.00004 0.00008 1.91351 + A15 1.88008 0.00001 -0.00002 0.00024 0.00022 1.88030 + A16 1.79590 0.00001 0.00007 0.00006 0.00012 1.79602 + A17 1.89331 -0.00001 -0.00017 0.00005 -0.00012 1.89319 + A18 1.96661 -0.00000 -0.00001 -0.00001 -0.00002 1.96659 + A19 1.92961 0.00001 0.00001 0.00002 0.00003 1.92964 + A20 1.98421 -0.00001 0.00009 -0.00007 0.00002 1.98423 + A21 1.89167 0.00000 0.00000 -0.00004 -0.00003 1.89164 + A22 1.79985 -0.00000 -0.00017 -0.00004 -0.00021 1.79964 + A23 1.96683 -0.00001 0.00012 -0.00025 -0.00013 1.96669 + A24 1.91960 0.00000 0.00003 0.00002 0.00004 1.91964 + A25 1.96585 0.00001 0.00010 0.00008 0.00018 1.96603 + A26 1.91482 -0.00000 -0.00011 0.00006 -0.00005 1.91477 + A27 1.89534 0.00001 0.00003 0.00012 0.00015 1.89549 + A28 1.79704 0.00000 -0.00012 0.00005 -0.00007 1.79697 + A29 1.93959 -0.00000 0.00005 -0.00003 0.00002 1.93961 + A30 1.93447 -0.00001 -0.00005 -0.00013 -0.00018 1.93429 + A31 1.93992 -0.00000 -0.00013 0.00006 -0.00006 1.93985 + A32 1.96263 0.00002 0.00025 0.00009 0.00034 1.96298 + A33 1.89005 -0.00000 -0.00000 -0.00005 -0.00005 1.89000 + A34 2.19223 -0.00007 -0.00001 -0.00021 -0.00022 2.19201 + A35 1.94357 0.00004 0.00001 0.00011 0.00012 1.94369 + A36 2.14636 0.00003 -0.00002 0.00011 0.00008 2.14644 + A37 1.89461 0.00001 -0.00018 0.00016 -0.00002 1.89459 + A38 1.94941 0.00002 -0.00010 0.00023 0.00013 1.94954 + A39 1.93633 -0.00001 -0.00005 -0.00000 -0.00005 1.93628 + A40 1.95153 -0.00001 0.00003 -0.00010 -0.00008 1.95145 + A41 1.87973 -0.00000 0.00003 -0.00003 0.00001 1.87974 + A42 1.86304 -0.00001 0.00005 -0.00007 -0.00002 1.86302 + A43 1.88000 0.00000 0.00004 -0.00003 0.00001 1.88001 + D1 0.00778 -0.00001 0.00018 -0.00082 -0.00064 0.00714 + D2 -3.12988 -0.00001 -0.00052 0.00007 -0.00045 -3.13033 + D3 3.13922 -0.00001 0.00053 -0.00109 -0.00056 3.13867 + D4 0.00156 -0.00001 -0.00017 -0.00020 -0.00037 0.00119 + D5 1.03960 0.00000 0.00041 -0.00005 0.00036 1.03996 + D6 3.13703 0.00001 0.00035 0.00007 0.00042 3.13745 + D7 -1.04696 0.00000 0.00039 -0.00004 0.00035 -1.04661 + D8 -2.09211 -0.00000 0.00007 0.00021 0.00028 -2.09183 + D9 0.00531 0.00000 0.00001 0.00033 0.00034 0.00565 + D10 2.10451 -0.00000 0.00005 0.00022 0.00027 2.10478 + D11 0.01370 -0.00001 -0.00158 0.00025 -0.00133 0.01237 + D12 -3.11788 -0.00001 -0.00101 0.00006 -0.00095 -3.11883 + D13 -3.13162 -0.00001 -0.00091 -0.00059 -0.00151 -3.13313 + D14 0.01999 -0.00002 -0.00035 -0.00078 -0.00113 0.01886 + D15 2.97783 0.00000 0.00128 0.00009 0.00137 2.97920 + D16 0.87200 0.00001 0.00130 0.00019 0.00150 0.87349 + D17 -1.24472 0.00001 0.00130 -0.00001 0.00129 -1.24344 + D18 -0.17283 0.00001 0.00077 0.00026 0.00102 -0.17181 + D19 -2.27866 0.00002 0.00079 0.00036 0.00115 -2.27751 + D20 1.88780 0.00001 0.00078 0.00016 0.00094 1.88874 + D21 2.89675 0.00000 -0.00156 0.00001 -0.00156 2.89519 + D22 -1.30828 0.00000 -0.00175 0.00009 -0.00166 -1.30994 + D23 0.79436 -0.00001 -0.00176 -0.00007 -0.00183 0.79253 + D24 -0.23562 -0.00000 -0.00104 -0.00017 -0.00121 -0.23683 + D25 1.84254 -0.00000 -0.00123 -0.00008 -0.00131 1.84123 + D26 -2.33801 -0.00002 -0.00124 -0.00024 -0.00148 -2.33949 + D27 0.50770 -0.00000 -0.00018 -0.00020 -0.00038 0.50732 + D28 -1.53699 -0.00001 -0.00015 -0.00027 -0.00042 -1.53741 + D29 2.65174 -0.00001 -0.00004 -0.00024 -0.00028 2.65145 + D30 2.61637 0.00000 -0.00008 -0.00024 -0.00031 2.61605 + D31 0.57168 -0.00001 -0.00005 -0.00031 -0.00036 0.57132 + D32 -1.52278 -0.00000 0.00007 -0.00029 -0.00022 -1.52300 + D33 -1.58283 0.00002 -0.00003 -0.00003 -0.00006 -1.58289 + D34 2.65567 0.00001 -0.00000 -0.00010 -0.00011 2.65556 + D35 0.56121 0.00002 0.00011 -0.00008 0.00003 0.56124 + D36 -0.47461 0.00000 -0.00157 -0.00004 -0.00161 -0.47622 + D37 2.71465 0.00001 -0.00101 -0.00020 -0.00121 2.71344 + D38 1.52133 -0.00001 -0.00172 -0.00011 -0.00183 1.51950 + D39 -1.57260 -0.00001 -0.00115 -0.00027 -0.00142 -1.57402 + D40 -2.63439 -0.00001 -0.00168 -0.00011 -0.00179 -2.63618 + D41 0.55487 -0.00000 -0.00112 -0.00027 -0.00139 0.55348 + D42 -0.65188 -0.00000 -0.00046 0.00014 -0.00032 -0.65220 + D43 -2.77635 -0.00000 -0.00053 0.00020 -0.00033 -2.77668 + D44 1.38939 -0.00001 -0.00067 0.00020 -0.00046 1.38892 + D45 1.36690 0.00000 -0.00062 0.00023 -0.00038 1.36652 + D46 -0.75757 -0.00000 -0.00069 0.00029 -0.00040 -0.75796 + D47 -2.87502 -0.00000 -0.00082 0.00030 -0.00053 -2.87555 + D48 -2.78408 0.00000 -0.00054 0.00015 -0.00039 -2.78447 + D49 1.37463 -0.00000 -0.00062 0.00021 -0.00040 1.37423 + D50 -0.74282 -0.00000 -0.00075 0.00021 -0.00054 -0.74335 + D51 0.54459 -0.00000 0.00081 0.00002 0.00084 0.54543 + D52 -1.53334 0.00000 0.00088 -0.00000 0.00088 -1.53246 + D53 2.62755 -0.00000 0.00080 -0.00005 0.00075 2.62829 + D54 2.66972 -0.00001 0.00090 -0.00026 0.00064 2.67036 + D55 0.59179 -0.00001 0.00097 -0.00029 0.00068 0.59247 + D56 -1.53051 -0.00001 0.00089 -0.00034 0.00055 -1.52996 + D57 -1.50004 0.00000 0.00092 -0.00000 0.00092 -1.49913 + D58 2.70521 0.00000 0.00099 -0.00003 0.00096 2.70617 + D59 0.58291 -0.00000 0.00091 -0.00008 0.00083 0.58373 + D60 3.07628 -0.00000 -0.00008 -0.00002 -0.00010 3.07618 + D61 -0.01912 0.00001 0.00047 -0.00017 0.00030 -0.01881 + Item Value Threshold Converged? + Maximum Force 0.000091 0.000450 YES + RMS Force 0.000015 0.000300 YES + Maximum Displacement 0.004629 0.001800 NO + RMS Displacement 0.001228 0.001200 NO + Predicted change in Energy=-1.573967D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.386111 1.480646 -0.734356 + 2 6 0 1.995072 0.702451 -0.284770 + 3 6 0 1.412727 -0.387434 0.232926 + 4 7 0 0.072886 -0.666020 0.263514 + 5 6 0 -0.908753 0.214986 -0.295940 + 6 6 0 -2.207025 -0.613092 -0.242724 + 7 6 0 -1.980608 -1.526276 0.963667 + 8 6 0 -0.495270 -1.862767 0.869165 + 9 1 0 -0.328676 -2.742385 0.237399 + 10 1 0 -0.658587 0.513133 -1.317528 + 11 6 0 -1.076850 1.484304 0.529962 + 12 1 0 -2.280243 -1.199642 -1.158350 + 13 1 0 -3.097603 0.007520 -0.160437 + 14 1 0 -2.612668 -2.411468 0.944256 + 15 1 0 -2.175759 -0.979774 1.886509 + 16 1 0 -0.048029 -2.052956 1.845474 + 17 8 0 -0.869359 1.583872 1.708143 + 18 8 0 -1.551349 2.492814 -0.215409 + 19 1 0 -1.698416 3.259322 0.360257 + 20 1 0 2.026402 -1.157631 0.690743 + 21 6 0 3.477297 0.920495 -0.267514 + 22 1 0 3.745931 1.828210 0.278926 + 23 1 0 3.989092 0.082952 0.208673 + 24 1 0 3.883675 1.028441 -1.276485 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085610 0.000000 + 3 C 2.103821 1.339770 0.000000 + 4 N 2.707116 2.422422 1.368840 0.000000 + 5 C 2.657161 2.944478 2.455989 1.432751 0.000000 + 6 C 4.187609 4.403412 3.657837 2.336037 1.540796 + 7 C 4.822827 4.725659 3.653172 2.333900 2.401557 + 8 C 4.158038 3.756822 2.494366 1.456646 2.417746 + 9 H 4.660343 4.188003 2.928874 2.115000 3.060553 + 10 H 2.336014 2.853829 2.739575 2.103604 1.093214 + 11 C 2.768518 3.272887 3.128838 2.452912 1.523660 + 12 H 4.561345 4.760191 4.029064 2.800654 2.150792 + 13 H 4.754280 5.141374 4.544645 3.268851 2.202831 + 14 H 5.827222 5.695460 4.561416 3.274476 3.367443 + 15 H 5.060584 4.994013 3.995301 2.790870 2.792102 + 16 H 4.604196 4.037879 2.740088 2.107322 3.235747 + 17 O 3.326199 3.599106 3.357115 2.834923 2.427292 + 18 O 3.149994 3.973325 4.157232 3.584095 2.368104 + 19 H 3.725074 4.538227 4.795233 4.307573 3.212809 + 20 H 3.066167 2.100598 1.086000 2.059231 3.387146 + 21 C 2.214671 1.498276 2.494708 3.793289 4.442521 + 22 H 2.591581 2.156524 3.217924 4.439897 4.959743 + 23 H 3.101348 2.145549 2.619066 3.987561 4.925542 + 24 H 2.595422 2.157913 3.223136 4.445774 4.958886 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529885 0.000000 + 8 C 2.393343 1.525905 0.000000 + 9 H 2.879688 2.176066 1.095723 0.000000 + 10 H 2.195733 3.333283 3.233141 3.622849 0.000000 + 11 C 2.504677 3.173085 3.414115 4.302355 2.128694 + 12 H 1.089850 2.167817 2.781489 2.852505 2.364043 + 13 H 1.088604 2.205406 3.366035 3.922653 2.746507 + 14 H 2.192629 1.087861 2.188626 2.413664 4.181793 + 15 H 2.160802 1.090131 2.153766 3.039420 3.846613 + 16 H 3.330922 2.188569 1.090585 1.771999 4.118516 + 17 O 3.228294 3.385578 3.566952 4.601296 3.216456 + 18 O 3.174478 4.210412 4.611149 5.395116 2.435329 + 19 H 3.951944 4.831737 5.286052 6.157254 3.381976 + 20 H 4.369186 4.033177 2.624478 2.874606 3.746168 + 21 C 5.887616 6.106654 4.981956 5.306323 4.286492 + 22 H 6.455212 6.671934 5.653272 6.123275 4.865992 + 23 H 6.251408 6.228720 4.932705 5.160085 4.910730 + 24 H 6.392176 6.777512 5.669044 5.852767 4.571583 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 3.391478 0.000000 + 13 H 2.596341 1.766677 0.000000 + 14 H 4.208018 2.449486 2.703148 0.000000 + 15 H 3.019851 3.054574 2.452454 1.768750 0.000000 + 16 H 3.911681 3.838474 4.191555 2.741915 2.383409 + 17 O 1.200448 4.237373 3.307801 4.425538 2.882841 + 18 O 1.340828 3.880033 2.927561 5.150068 4.106922 + 19 H 1.888342 4.746267 3.578137 5.773627 4.530699 + 20 H 4.078706 4.687014 5.323299 4.812208 4.372602 + 21 C 4.657693 6.199826 6.638848 7.046846 6.340968 + 22 H 4.841540 6.895537 7.095204 7.671331 6.748001 + 23 H 5.266003 6.543574 7.096702 7.095523 6.476875 + 24 H 5.298855 6.555318 7.143254 7.679006 7.124197 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 3.730946 0.000000 + 18 O 5.212603 2.234130 0.000000 + 19 H 5.757599 2.304619 0.969822 0.000000 + 20 H 2.537376 4.115382 5.191066 5.787311 0.000000 + 21 C 5.072875 4.820447 5.268983 5.714212 2.709605 + 22 H 5.649041 4.837692 5.361645 5.629886 3.470104 + 23 H 4.851759 5.301483 6.056713 6.516139 2.371411 + 24 H 5.890664 5.639843 5.727980 6.230209 3.478269 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.093026 0.000000 + 23 H 1.090948 1.763517 0.000000 + 24 H 1.093077 1.754396 1.763733 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.919260 0.947702 -0.711071 + 2 6 0 2.286976 0.025183 -0.272559 + 3 6 0 1.426470 -0.944704 0.064829 + 4 7 0 0.066260 -0.924679 -0.087323 + 5 6 0 -0.626394 0.187271 -0.667472 + 6 6 0 -2.063747 -0.338153 -0.846355 + 7 6 0 -2.196246 -1.361998 0.282687 + 8 6 0 -0.814538 -2.007908 0.328160 + 9 1 0 -0.751520 -2.855559 -0.363307 + 10 1 0 -0.184963 0.495143 -1.619035 + 11 6 0 -0.635779 1.400715 0.253941 + 12 1 0 -2.134001 -0.827961 -1.817399 + 13 1 0 -2.808435 0.454920 -0.807199 + 14 1 0 -2.990286 -2.083690 0.103514 + 15 1 0 -2.395307 -0.852926 1.225876 + 16 1 0 -0.551736 -2.360176 1.326268 + 17 8 0 -0.572013 1.368587 1.452264 + 18 8 0 -0.785613 2.538922 -0.438775 + 19 1 0 -0.845736 3.276204 0.188405 + 20 1 0 1.799314 -1.861057 0.512805 + 21 6 0 3.766117 -0.088324 -0.062579 + 22 1 0 4.142063 0.697448 0.597673 + 23 1 0 4.023771 -1.049216 0.385157 + 24 1 0 4.317609 -0.000641 -1.002252 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4214664 0.9110974 0.6513519 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.1004019796 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.0994661873 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.0945252975 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18824 LenP2D= 39718. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.94D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-170633.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000058 -0.000017 0.000405 Ang= -0.05 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9590832. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1788. + Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1788 1715. + Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1788. + Iteration 1 A^-1*A deviation from orthogonality is 1.16D-14 for 1192 1127. + Error on total polarization charges = 0.03565 + SCF Done: E(RM062X) = -517.875165201 A.U. after 7 cycles + NFock= 7 Conv=0.85D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.10 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18824 LenP2D= 39718. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000002471 -0.000007447 -0.000008091 + 2 6 0.000000520 0.000012342 -0.000005998 + 3 6 -0.000013698 -0.000015655 0.000002085 + 4 7 0.000005599 0.000007127 0.000034311 + 5 6 0.000017447 -0.000006410 -0.000025872 + 6 6 0.000006292 -0.000014172 0.000003680 + 7 6 -0.000012016 0.000012515 0.000018897 + 8 6 0.000009439 0.000001386 -0.000022403 + 9 1 -0.000003428 -0.000003809 0.000008583 + 10 1 -0.000005892 -0.000013668 -0.000005007 + 11 6 -0.000032880 0.000066985 -0.000011945 + 12 1 -0.000005497 0.000000651 0.000001483 + 13 1 -0.000004870 0.000005711 0.000001747 + 14 1 -0.000002593 0.000001574 -0.000009455 + 15 1 0.000000705 0.000000781 -0.000003511 + 16 1 0.000002717 0.000002471 0.000006610 + 17 8 0.000007515 -0.000010457 -0.000008130 + 18 8 0.000022482 -0.000033993 0.000020437 + 19 1 -0.000000592 0.000006762 -0.000004270 + 20 1 0.000004698 0.000004815 0.000006159 + 21 6 -0.000008008 -0.000009134 0.000003994 + 22 1 0.000003078 -0.000003126 -0.000000630 + 23 1 0.000002228 -0.000004231 0.000000923 + 24 1 0.000004284 -0.000001018 -0.000003596 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000066985 RMS 0.000013717 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000042823 RMS 0.000006397 + Search for a local minimum. + Step number 9 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 4 3 5 + 6 7 8 9 + DE= -3.68D-07 DEPred=-1.57D-07 R= 2.34D+00 + Trust test= 2.34D+00 RLast= 7.36D-03 DXMaxT set to 4.27D-01 + ITU= 0 0 1 1 1 -1 1 1 0 + Eigenvalues --- 0.00264 0.00415 0.00692 0.00843 0.00991 + Eigenvalues --- 0.01722 0.01794 0.02301 0.02736 0.02850 + Eigenvalues --- 0.03085 0.03132 0.04524 0.04734 0.04967 + Eigenvalues --- 0.05305 0.05608 0.05917 0.06210 0.06658 + Eigenvalues --- 0.06790 0.06862 0.07004 0.07171 0.07257 + Eigenvalues --- 0.08287 0.09241 0.10678 0.13954 0.15886 + Eigenvalues --- 0.16004 0.16023 0.16048 0.16229 0.16464 + Eigenvalues --- 0.19556 0.21412 0.21893 0.22440 0.23697 + Eigenvalues --- 0.24807 0.25400 0.27423 0.28693 0.29449 + Eigenvalues --- 0.31510 0.33032 0.33702 0.34037 0.34055 + Eigenvalues --- 0.34116 0.34245 0.34279 0.34318 0.34348 + Eigenvalues --- 0.34378 0.34556 0.34817 0.35090 0.35366 + Eigenvalues --- 0.36107 0.50481 0.51329 0.56117 0.58472 + Eigenvalues --- 0.96051 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 + RFO step: Lambda=-6.08029708D-08. + DidBck=F Rises=F RFO-DIIS coefs: 1.40737 -0.31189 -0.18826 0.06526 0.02753 + Iteration 1 RMS(Cart)= 0.00039573 RMS(Int)= 0.00000011 + Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05150 -0.00000 -0.00000 -0.00000 -0.00001 2.05150 + R2 2.53180 0.00001 0.00000 0.00001 0.00001 2.53181 + R3 2.83133 -0.00000 -0.00001 0.00001 -0.00000 2.83133 + R4 2.58673 -0.00001 -0.00002 -0.00000 -0.00002 2.58671 + R5 2.05224 0.00000 0.00000 0.00000 0.00000 2.05225 + R6 2.70751 0.00001 0.00007 -0.00001 0.00006 2.70756 + R7 2.75266 -0.00000 0.00000 -0.00002 -0.00002 2.75264 + R8 2.91168 0.00000 -0.00004 0.00006 0.00002 2.91171 + R9 2.06588 -0.00000 0.00003 -0.00003 -0.00000 2.06587 + R10 2.87930 0.00003 0.00005 0.00004 0.00010 2.87940 + R11 2.89106 -0.00001 -0.00001 -0.00001 -0.00002 2.89105 + R12 2.05952 -0.00000 0.00001 -0.00001 0.00000 2.05952 + R13 2.05716 0.00001 -0.00001 0.00003 0.00002 2.05718 + R14 2.88354 0.00001 -0.00004 0.00004 -0.00000 2.88354 + R15 2.05576 0.00000 -0.00001 0.00002 0.00000 2.05576 + R16 2.06005 -0.00001 -0.00003 0.00001 -0.00002 2.06003 + R17 2.07062 0.00000 -0.00002 0.00002 0.00000 2.07062 + R18 2.06091 0.00000 -0.00001 0.00001 0.00001 2.06092 + R19 2.26852 -0.00001 -0.00006 0.00004 -0.00002 2.26850 + R20 2.53380 -0.00004 0.00006 -0.00011 -0.00005 2.53375 + R21 1.83270 0.00001 -0.00006 0.00006 0.00000 1.83270 + R22 2.06552 0.00000 -0.00001 0.00000 -0.00000 2.06552 + R23 2.06159 0.00000 0.00000 0.00000 0.00001 2.06160 + R24 2.06562 0.00000 -0.00002 0.00003 0.00001 2.06562 + A1 2.09363 0.00001 0.00003 0.00000 0.00003 2.09366 + A2 2.04359 0.00001 -0.00001 0.00004 0.00002 2.04362 + A3 2.14592 -0.00001 -0.00001 -0.00004 -0.00005 2.14587 + A4 2.21386 0.00000 -0.00002 0.00003 0.00001 2.21386 + A5 2.08772 -0.00001 0.00000 -0.00004 -0.00004 2.08768 + A6 1.98160 0.00001 0.00002 0.00001 0.00003 1.98164 + A7 2.13739 0.00000 -0.00007 0.00006 -0.00001 2.13737 + A8 2.16311 -0.00000 -0.00000 -0.00000 -0.00000 2.16310 + A9 1.98265 -0.00000 0.00007 -0.00006 0.00002 1.98267 + A10 1.80631 -0.00000 -0.00008 0.00008 -0.00000 1.80631 + A11 1.95606 0.00000 0.00011 -0.00004 0.00007 1.95613 + A12 1.95648 -0.00001 -0.00026 0.00014 -0.00012 1.95636 + A13 1.95160 -0.00000 -0.00007 -0.00001 -0.00008 1.95151 + A14 1.91351 -0.00000 0.00012 -0.00013 -0.00001 1.91350 + A15 1.88030 0.00001 0.00017 -0.00004 0.00013 1.88043 + A16 1.79602 0.00000 0.00015 -0.00004 0.00011 1.79613 + A17 1.89319 0.00000 -0.00012 0.00011 -0.00001 1.89317 + A18 1.96659 0.00000 -0.00003 0.00001 -0.00002 1.96657 + A19 1.92964 0.00000 0.00007 -0.00008 -0.00001 1.92962 + A20 1.98423 -0.00000 -0.00004 0.00002 -0.00002 1.98422 + A21 1.89164 -0.00000 -0.00003 -0.00001 -0.00004 1.89160 + A22 1.79964 0.00000 -0.00004 0.00001 -0.00003 1.79961 + A23 1.96669 -0.00001 -0.00015 0.00003 -0.00012 1.96657 + A24 1.91964 0.00000 0.00008 -0.00004 0.00004 1.91968 + A25 1.96603 0.00000 0.00007 -0.00005 0.00002 1.96605 + A26 1.91477 -0.00000 -0.00005 0.00005 0.00000 1.91478 + A27 1.89549 0.00000 0.00008 -0.00001 0.00008 1.89557 + A28 1.79697 -0.00000 -0.00004 0.00003 -0.00001 1.79696 + A29 1.93961 0.00000 0.00004 0.00002 0.00007 1.93967 + A30 1.93429 -0.00000 -0.00008 0.00002 -0.00006 1.93423 + A31 1.93985 -0.00000 0.00004 -0.00006 -0.00002 1.93983 + A32 1.96298 0.00000 0.00008 -0.00002 0.00006 1.96303 + A33 1.89000 -0.00000 -0.00004 0.00001 -0.00003 1.88997 + A34 2.19201 -0.00002 -0.00029 0.00016 -0.00013 2.19188 + A35 1.94369 0.00002 0.00013 -0.00005 0.00009 1.94378 + A36 2.14644 0.00001 0.00014 -0.00010 0.00004 2.14648 + A37 1.89459 0.00000 -0.00002 0.00003 0.00002 1.89461 + A38 1.94954 0.00000 0.00007 -0.00005 0.00002 1.94956 + A39 1.93628 0.00000 -0.00004 0.00004 -0.00000 1.93628 + A40 1.95145 0.00000 -0.00003 0.00004 0.00001 1.95147 + A41 1.87974 -0.00000 0.00001 -0.00003 -0.00002 1.87972 + A42 1.86302 -0.00000 -0.00002 0.00000 -0.00002 1.86300 + A43 1.88001 -0.00000 0.00000 -0.00000 0.00000 1.88001 + D1 0.00714 -0.00000 -0.00027 0.00003 -0.00024 0.00690 + D2 -3.13033 -0.00000 -0.00033 0.00015 -0.00019 -3.13052 + D3 3.13867 -0.00000 -0.00008 -0.00006 -0.00013 3.13853 + D4 0.00119 -0.00000 -0.00014 0.00006 -0.00008 0.00111 + D5 1.03996 0.00000 0.00023 0.00014 0.00037 1.04033 + D6 3.13745 0.00000 0.00027 0.00010 0.00036 3.13781 + D7 -1.04661 0.00000 0.00022 0.00015 0.00037 -1.04624 + D8 -2.09183 0.00000 0.00004 0.00022 0.00026 -2.09157 + D9 0.00565 0.00000 0.00008 0.00018 0.00025 0.00591 + D10 2.10478 0.00000 0.00004 0.00023 0.00027 2.10504 + D11 0.01237 -0.00000 -0.00042 -0.00001 -0.00042 0.01194 + D12 -3.11883 -0.00001 -0.00041 -0.00029 -0.00071 -3.11953 + D13 -3.13313 -0.00000 -0.00036 -0.00012 -0.00048 -3.13360 + D14 0.01886 -0.00001 -0.00035 -0.00041 -0.00076 0.01810 + D15 2.97920 0.00000 0.00047 -0.00013 0.00033 2.97953 + D16 0.87349 0.00000 0.00055 -0.00015 0.00040 0.87389 + D17 -1.24344 -0.00000 0.00043 -0.00017 0.00026 -1.24317 + D18 -0.17181 0.00001 0.00046 0.00013 0.00059 -0.17122 + D19 -2.27751 0.00001 0.00054 0.00011 0.00065 -2.27686 + D20 1.88874 0.00000 0.00043 0.00009 0.00052 1.88926 + D21 2.89519 0.00000 -0.00040 0.00017 -0.00024 2.89496 + D22 -1.30994 0.00000 -0.00036 0.00013 -0.00023 -1.31017 + D23 0.79253 0.00000 -0.00043 0.00016 -0.00027 0.79226 + D24 -0.23683 -0.00000 -0.00040 -0.00010 -0.00049 -0.23732 + D25 1.84123 -0.00000 -0.00035 -0.00014 -0.00049 1.84074 + D26 -2.33949 -0.00000 -0.00043 -0.00010 -0.00053 -2.34002 + D27 0.50732 -0.00000 -0.00031 -0.00010 -0.00041 0.50691 + D28 -1.53741 -0.00000 -0.00041 -0.00004 -0.00045 -1.53786 + D29 2.65145 -0.00000 -0.00028 -0.00010 -0.00038 2.65108 + D30 2.61605 -0.00000 -0.00027 -0.00011 -0.00037 2.61568 + D31 0.57132 -0.00000 -0.00036 -0.00004 -0.00041 0.57091 + D32 -1.52300 -0.00000 -0.00023 -0.00011 -0.00034 -1.52334 + D33 -1.58289 0.00000 -0.00002 -0.00025 -0.00027 -1.58316 + D34 2.65556 0.00000 -0.00012 -0.00018 -0.00030 2.65526 + D35 0.56124 0.00000 0.00002 -0.00025 -0.00023 0.56101 + D36 -0.47622 0.00000 -0.00052 0.00013 -0.00039 -0.47661 + D37 2.71344 0.00000 -0.00022 -0.00015 -0.00036 2.71308 + D38 1.51950 0.00000 -0.00070 0.00023 -0.00047 1.51903 + D39 -1.57402 -0.00000 -0.00040 -0.00005 -0.00044 -1.57446 + D40 -2.63618 -0.00000 -0.00061 0.00012 -0.00050 -2.63668 + D41 0.55348 -0.00000 -0.00030 -0.00016 -0.00047 0.55301 + D42 -0.65220 0.00000 0.00006 0.00007 0.00013 -0.65206 + D43 -2.77668 0.00000 0.00008 0.00011 0.00019 -2.77649 + D44 1.38892 0.00000 0.00002 0.00012 0.00014 1.38907 + D45 1.36652 0.00000 0.00003 0.00014 0.00017 1.36669 + D46 -0.75796 0.00000 0.00005 0.00017 0.00023 -0.75774 + D47 -2.87555 0.00000 -0.00001 0.00019 0.00018 -2.87537 + D48 -2.78447 0.00000 0.00002 0.00008 0.00010 -2.78437 + D49 1.37423 0.00000 0.00004 0.00012 0.00016 1.37438 + D50 -0.74335 0.00000 -0.00002 0.00013 0.00011 -0.74325 + D51 0.54543 0.00000 0.00014 0.00004 0.00018 0.54561 + D52 -1.53246 -0.00000 0.00009 0.00002 0.00012 -1.53234 + D53 2.62829 0.00000 0.00006 0.00007 0.00013 2.62842 + D54 2.67036 -0.00000 -0.00003 0.00005 0.00003 2.67039 + D55 0.59247 -0.00001 -0.00007 0.00004 -0.00004 0.59244 + D56 -1.52996 -0.00000 -0.00011 0.00009 -0.00002 -1.52998 + D57 -1.49913 0.00000 0.00009 0.00005 0.00014 -1.49899 + D58 2.70617 -0.00000 0.00004 0.00004 0.00008 2.70625 + D59 0.58373 -0.00000 0.00001 0.00008 0.00009 0.58383 + D60 3.07618 0.00000 -0.00010 0.00008 -0.00002 3.07616 + D61 -0.01881 -0.00000 0.00021 -0.00020 0.00002 -0.01880 + Item Value Threshold Converged? + Maximum Force 0.000043 0.000450 YES + RMS Force 0.000006 0.000300 YES + Maximum Displacement 0.001586 0.001800 YES + RMS Displacement 0.000396 0.001200 YES + Predicted change in Energy=-3.011345D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! + ! R2 R(2,3) 1.3398 -DE/DX = 0.0 ! + ! R3 R(2,21) 1.4983 -DE/DX = 0.0 ! + ! R4 R(3,4) 1.3688 -DE/DX = 0.0 ! + ! R5 R(3,20) 1.086 -DE/DX = 0.0 ! + ! R6 R(4,5) 1.4328 -DE/DX = 0.0 ! + ! R7 R(4,8) 1.4566 -DE/DX = 0.0 ! + ! R8 R(5,6) 1.5408 -DE/DX = 0.0 ! + ! R9 R(5,10) 1.0932 -DE/DX = 0.0 ! + ! R10 R(5,11) 1.5237 -DE/DX = 0.0 ! + ! R11 R(6,7) 1.5299 -DE/DX = 0.0 ! + ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! + ! R13 R(6,13) 1.0886 -DE/DX = 0.0 ! + ! R14 R(7,8) 1.5259 -DE/DX = 0.0 ! + ! R15 R(7,14) 1.0879 -DE/DX = 0.0 ! + ! R16 R(7,15) 1.0901 -DE/DX = 0.0 ! + ! R17 R(8,9) 1.0957 -DE/DX = 0.0 ! + ! R18 R(8,16) 1.0906 -DE/DX = 0.0 ! + ! R19 R(11,17) 1.2004 -DE/DX = 0.0 ! + ! R20 R(11,18) 1.3408 -DE/DX = 0.0 ! + ! R21 R(18,19) 0.9698 -DE/DX = 0.0 ! + ! R22 R(21,22) 1.093 -DE/DX = 0.0 ! + ! R23 R(21,23) 1.0909 -DE/DX = 0.0 ! + ! R24 R(21,24) 1.0931 -DE/DX = 0.0 ! + ! A1 A(1,2,3) 119.956 -DE/DX = 0.0 ! + ! A2 A(1,2,21) 117.0893 -DE/DX = 0.0 ! + ! A3 A(3,2,21) 122.9523 -DE/DX = 0.0 ! + ! A4 A(2,3,4) 126.8447 -DE/DX = 0.0 ! + ! A5 A(2,3,20) 119.6174 -DE/DX = 0.0 ! + ! A6 A(4,3,20) 113.5375 -DE/DX = 0.0 ! + ! A7 A(3,4,5) 122.4632 -DE/DX = 0.0 ! + ! A8 A(3,4,8) 123.9369 -DE/DX = 0.0 ! + ! A9 A(5,4,8) 113.5976 -DE/DX = 0.0 ! + ! A10 A(4,5,6) 103.4939 -DE/DX = 0.0 ! + ! A11 A(4,5,10) 112.0742 -DE/DX = 0.0 ! + ! A12 A(4,5,11) 112.0979 -DE/DX = 0.0 ! + ! A13 A(6,5,10) 111.8182 -DE/DX = 0.0 ! + ! A14 A(6,5,11) 109.6359 -DE/DX = 0.0 ! + ! A15 A(10,5,11) 107.7331 -DE/DX = 0.0 ! + ! A16 A(5,6,7) 102.9045 -DE/DX = 0.0 ! + ! A17 A(5,6,12) 108.4716 -DE/DX = 0.0 ! + ! A18 A(5,6,13) 112.6774 -DE/DX = 0.0 ! + ! A19 A(7,6,12) 110.56 -DE/DX = 0.0 ! + ! A20 A(7,6,13) 113.6881 -DE/DX = 0.0 ! + ! A21 A(12,6,13) 108.383 -DE/DX = 0.0 ! + ! A22 A(6,7,8) 103.1118 -DE/DX = 0.0 ! + ! A23 A(6,7,14) 112.6833 -DE/DX = 0.0 ! + ! A24 A(6,7,15) 109.9873 -DE/DX = 0.0 ! + ! A25 A(8,7,14) 112.6452 -DE/DX = 0.0 ! + ! A26 A(8,7,15) 109.7085 -DE/DX = 0.0 ! + ! A27 A(14,7,15) 108.6035 -DE/DX = 0.0 ! + ! A28 A(4,8,7) 102.9588 -DE/DX = 0.0 ! + ! A29 A(4,8,9) 111.1314 -DE/DX = 0.0 ! + ! A30 A(4,8,16) 110.8265 -DE/DX = 0.0 ! + ! A31 A(7,8,9) 111.1452 -DE/DX = 0.0 ! + ! A32 A(7,8,16) 112.4703 -DE/DX = 0.0 ! + ! A33 A(9,8,16) 108.2891 -DE/DX = 0.0 ! + ! A34 A(5,11,17) 125.5931 -DE/DX = 0.0 ! + ! A35 A(5,11,18) 111.3653 -DE/DX = 0.0 ! + ! A36 A(17,11,18) 122.9819 -DE/DX = 0.0 ! + ! A37 A(11,18,19) 108.552 -DE/DX = 0.0 ! + ! A38 A(2,21,22) 111.7004 -DE/DX = 0.0 ! + ! A39 A(2,21,23) 110.9408 -DE/DX = 0.0 ! + ! A40 A(2,21,24) 111.8101 -DE/DX = 0.0 ! + ! A41 A(22,21,23) 107.701 -DE/DX = 0.0 ! + ! A42 A(22,21,24) 106.7432 -DE/DX = 0.0 ! + ! A43 A(23,21,24) 107.7166 -DE/DX = 0.0 ! + ! D1 D(1,2,3,4) 0.4093 -DE/DX = 0.0 ! + ! D2 D(1,2,3,20) -179.3549 -DE/DX = 0.0 ! + ! D3 D(21,2,3,4) 179.8324 -DE/DX = 0.0 ! + ! D4 D(21,2,3,20) 0.0681 -DE/DX = 0.0 ! + ! D5 D(1,2,21,22) 59.5855 -DE/DX = 0.0 ! + ! D6 D(1,2,21,23) 179.7624 -DE/DX = 0.0 ! + ! D7 D(1,2,21,24) -59.9666 -DE/DX = 0.0 ! + ! D8 D(3,2,21,22) -119.853 -DE/DX = 0.0 ! + ! D9 D(3,2,21,23) 0.3239 -DE/DX = 0.0 ! + ! D10 D(3,2,21,24) 120.5949 -DE/DX = 0.0 ! + ! D11 D(2,3,4,5) 0.7087 -DE/DX = 0.0 ! + ! D12 D(2,3,4,8) -178.6956 -DE/DX = 0.0 ! + ! D13 D(20,3,4,5) -179.5149 -DE/DX = 0.0 ! + ! D14 D(20,3,4,8) 1.0808 -DE/DX = 0.0 ! + ! D15 D(3,4,5,6) 170.6955 -DE/DX = 0.0 ! + ! D16 D(3,4,5,10) 50.0475 -DE/DX = 0.0 ! + ! D17 D(3,4,5,11) -71.2436 -DE/DX = 0.0 ! + ! D18 D(8,4,5,6) -9.8439 -DE/DX = 0.0 ! + ! D19 D(8,4,5,10) -130.4918 -DE/DX = 0.0 ! + ! D20 D(8,4,5,11) 108.217 -DE/DX = 0.0 ! + ! D21 D(3,4,8,7) 165.8822 -DE/DX = 0.0 ! + ! D22 D(3,4,8,9) -75.054 -DE/DX = 0.0 ! + ! D23 D(3,4,8,16) 45.4085 -DE/DX = 0.0 ! + ! D24 D(5,4,8,7) -13.5693 -DE/DX = 0.0 ! + ! D25 D(5,4,8,9) 105.4946 -DE/DX = 0.0 ! + ! D26 D(5,4,8,16) -134.043 -DE/DX = 0.0 ! + ! D27 D(4,5,6,7) 29.0674 -DE/DX = 0.0 ! + ! D28 D(4,5,6,12) -88.0871 -DE/DX = 0.0 ! + ! D29 D(4,5,6,13) 151.9171 -DE/DX = 0.0 ! + ! D30 D(10,5,6,7) 149.8888 -DE/DX = 0.0 ! + ! D31 D(10,5,6,12) 32.7343 -DE/DX = 0.0 ! + ! D32 D(10,5,6,13) -87.2615 -DE/DX = 0.0 ! + ! D33 D(11,5,6,7) -90.693 -DE/DX = 0.0 ! + ! D34 D(11,5,6,12) 152.1524 -DE/DX = 0.0 ! + ! D35 D(11,5,6,13) 32.1567 -DE/DX = 0.0 ! + ! D36 D(4,5,11,17) -27.2853 -DE/DX = 0.0 ! + ! D37 D(4,5,11,18) 155.4689 -DE/DX = 0.0 ! + ! D38 D(6,5,11,17) 87.0611 -DE/DX = 0.0 ! + ! D39 D(6,5,11,18) -90.1847 -DE/DX = 0.0 ! + ! D40 D(10,5,11,17) -151.0422 -DE/DX = 0.0 ! + ! D41 D(10,5,11,18) 31.712 -DE/DX = 0.0 ! + ! D42 D(5,6,7,8) -37.3681 -DE/DX = 0.0 ! + ! D43 D(5,6,7,14) -159.0921 -DE/DX = 0.0 ! + ! D44 D(5,6,7,15) 79.5794 -DE/DX = 0.0 ! + ! D45 D(12,6,7,8) 78.2958 -DE/DX = 0.0 ! + ! D46 D(12,6,7,14) -43.4282 -DE/DX = 0.0 ! + ! D47 D(12,6,7,15) -164.7566 -DE/DX = 0.0 ! + ! D48 D(13,6,7,8) -159.5386 -DE/DX = 0.0 ! + ! D49 D(13,6,7,14) 78.7374 -DE/DX = 0.0 ! + ! D50 D(13,6,7,15) -42.5911 -DE/DX = 0.0 ! + ! D51 D(6,7,8,4) 31.2508 -DE/DX = 0.0 ! + ! D52 D(6,7,8,9) -87.8034 -DE/DX = 0.0 ! + ! D53 D(6,7,8,16) 150.5901 -DE/DX = 0.0 ! + ! D54 D(14,7,8,4) 153.0005 -DE/DX = 0.0 ! + ! D55 D(14,7,8,9) 33.9463 -DE/DX = 0.0 ! + ! D56 D(14,7,8,16) -87.6602 -DE/DX = 0.0 ! + ! D57 D(15,7,8,4) -85.8938 -DE/DX = 0.0 ! + ! D58 D(15,7,8,9) 155.052 -DE/DX = 0.0 ! + ! D59 D(15,7,8,16) 33.4455 -DE/DX = 0.0 ! + ! D60 D(5,11,18,19) 176.2522 -DE/DX = 0.0 ! + ! D61 D(17,11,18,19) -1.078 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.386111 1.480646 -0.734356 + 2 6 0 1.995072 0.702451 -0.284770 + 3 6 0 1.412727 -0.387434 0.232926 + 4 7 0 0.072886 -0.666020 0.263514 + 5 6 0 -0.908753 0.214986 -0.295940 + 6 6 0 -2.207025 -0.613092 -0.242724 + 7 6 0 -1.980608 -1.526276 0.963667 + 8 6 0 -0.495270 -1.862767 0.869165 + 9 1 0 -0.328676 -2.742385 0.237399 + 10 1 0 -0.658587 0.513133 -1.317528 + 11 6 0 -1.076850 1.484304 0.529962 + 12 1 0 -2.280243 -1.199642 -1.158350 + 13 1 0 -3.097603 0.007520 -0.160437 + 14 1 0 -2.612668 -2.411468 0.944256 + 15 1 0 -2.175759 -0.979774 1.886509 + 16 1 0 -0.048029 -2.052956 1.845474 + 17 8 0 -0.869359 1.583872 1.708143 + 18 8 0 -1.551349 2.492814 -0.215409 + 19 1 0 -1.698416 3.259322 0.360257 + 20 1 0 2.026402 -1.157631 0.690743 + 21 6 0 3.477297 0.920495 -0.267514 + 22 1 0 3.745931 1.828210 0.278926 + 23 1 0 3.989092 0.082952 0.208673 + 24 1 0 3.883675 1.028441 -1.276485 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085610 0.000000 + 3 C 2.103821 1.339770 0.000000 + 4 N 2.707116 2.422422 1.368840 0.000000 + 5 C 2.657161 2.944478 2.455989 1.432751 0.000000 + 6 C 4.187609 4.403412 3.657837 2.336037 1.540796 + 7 C 4.822827 4.725659 3.653172 2.333900 2.401557 + 8 C 4.158038 3.756822 2.494366 1.456646 2.417746 + 9 H 4.660343 4.188003 2.928874 2.115000 3.060553 + 10 H 2.336014 2.853829 2.739575 2.103604 1.093214 + 11 C 2.768518 3.272887 3.128838 2.452912 1.523660 + 12 H 4.561345 4.760191 4.029064 2.800654 2.150792 + 13 H 4.754280 5.141374 4.544645 3.268851 2.202831 + 14 H 5.827222 5.695460 4.561416 3.274476 3.367443 + 15 H 5.060584 4.994013 3.995301 2.790870 2.792102 + 16 H 4.604196 4.037879 2.740088 2.107322 3.235747 + 17 O 3.326199 3.599106 3.357115 2.834923 2.427292 + 18 O 3.149994 3.973325 4.157232 3.584095 2.368104 + 19 H 3.725074 4.538227 4.795233 4.307573 3.212809 + 20 H 3.066167 2.100598 1.086000 2.059231 3.387146 + 21 C 2.214671 1.498276 2.494708 3.793289 4.442521 + 22 H 2.591581 2.156524 3.217924 4.439897 4.959743 + 23 H 3.101348 2.145549 2.619066 3.987561 4.925542 + 24 H 2.595422 2.157913 3.223136 4.445774 4.958886 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529885 0.000000 + 8 C 2.393343 1.525905 0.000000 + 9 H 2.879688 2.176066 1.095723 0.000000 + 10 H 2.195733 3.333283 3.233141 3.622849 0.000000 + 11 C 2.504677 3.173085 3.414115 4.302355 2.128694 + 12 H 1.089850 2.167817 2.781489 2.852505 2.364043 + 13 H 1.088604 2.205406 3.366035 3.922653 2.746507 + 14 H 2.192629 1.087861 2.188626 2.413664 4.181793 + 15 H 2.160802 1.090131 2.153766 3.039420 3.846613 + 16 H 3.330922 2.188569 1.090585 1.771999 4.118516 + 17 O 3.228294 3.385578 3.566952 4.601296 3.216456 + 18 O 3.174478 4.210412 4.611149 5.395116 2.435329 + 19 H 3.951944 4.831737 5.286052 6.157254 3.381976 + 20 H 4.369186 4.033177 2.624478 2.874606 3.746168 + 21 C 5.887616 6.106654 4.981956 5.306323 4.286492 + 22 H 6.455212 6.671934 5.653272 6.123275 4.865992 + 23 H 6.251408 6.228720 4.932705 5.160085 4.910730 + 24 H 6.392176 6.777512 5.669044 5.852767 4.571583 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 3.391478 0.000000 + 13 H 2.596341 1.766677 0.000000 + 14 H 4.208018 2.449486 2.703148 0.000000 + 15 H 3.019851 3.054574 2.452454 1.768750 0.000000 + 16 H 3.911681 3.838474 4.191555 2.741915 2.383409 + 17 O 1.200448 4.237373 3.307801 4.425538 2.882841 + 18 O 1.340828 3.880033 2.927561 5.150068 4.106922 + 19 H 1.888342 4.746267 3.578137 5.773627 4.530699 + 20 H 4.078706 4.687014 5.323299 4.812208 4.372602 + 21 C 4.657693 6.199826 6.638848 7.046846 6.340968 + 22 H 4.841540 6.895537 7.095204 7.671331 6.748001 + 23 H 5.266003 6.543574 7.096702 7.095523 6.476875 + 24 H 5.298855 6.555318 7.143254 7.679006 7.124197 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 3.730946 0.000000 + 18 O 5.212603 2.234130 0.000000 + 19 H 5.757599 2.304619 0.969822 0.000000 + 20 H 2.537376 4.115382 5.191066 5.787311 0.000000 + 21 C 5.072875 4.820447 5.268983 5.714212 2.709605 + 22 H 5.649041 4.837692 5.361645 5.629886 3.470104 + 23 H 4.851759 5.301483 6.056713 6.516139 2.371411 + 24 H 5.890664 5.639843 5.727980 6.230209 3.478269 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.093026 0.000000 + 23 H 1.090948 1.763517 0.000000 + 24 H 1.093077 1.754396 1.763733 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.919260 0.947702 -0.711071 + 2 6 0 2.286976 0.025183 -0.272559 + 3 6 0 1.426470 -0.944704 0.064829 + 4 7 0 0.066260 -0.924679 -0.087323 + 5 6 0 -0.626394 0.187271 -0.667472 + 6 6 0 -2.063747 -0.338153 -0.846355 + 7 6 0 -2.196246 -1.361998 0.282687 + 8 6 0 -0.814538 -2.007908 0.328160 + 9 1 0 -0.751520 -2.855559 -0.363307 + 10 1 0 -0.184963 0.495143 -1.619035 + 11 6 0 -0.635779 1.400715 0.253941 + 12 1 0 -2.134001 -0.827961 -1.817399 + 13 1 0 -2.808435 0.454920 -0.807199 + 14 1 0 -2.990286 -2.083690 0.103514 + 15 1 0 -2.395307 -0.852926 1.225876 + 16 1 0 -0.551736 -2.360176 1.326268 + 17 8 0 -0.572013 1.368587 1.452264 + 18 8 0 -0.785613 2.538922 -0.438775 + 19 1 0 -0.845736 3.276204 0.188405 + 20 1 0 1.799314 -1.861057 0.512805 + 21 6 0 3.766117 -0.088324 -0.062579 + 22 1 0 4.142063 0.697448 0.597673 + 23 1 0 4.023771 -1.049216 0.385157 + 24 1 0 4.317609 -0.000641 -1.002252 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4214664 0.9110974 0.6513519 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.67251 -19.62010 -14.75222 -10.67275 -10.58197 + Alpha occ. eigenvalues -- -10.56157 -10.55761 -10.54207 -10.53227 -10.51694 + Alpha occ. eigenvalues -- -10.51061 -1.23969 -1.14440 -1.06499 -0.90873 + Alpha occ. eigenvalues -- -0.85752 -0.84653 -0.76415 -0.73789 -0.68471 + Alpha occ. eigenvalues -- -0.66843 -0.61983 -0.60079 -0.58054 -0.57806 + Alpha occ. eigenvalues -- -0.54189 -0.52910 -0.51060 -0.48475 -0.47991 + Alpha occ. eigenvalues -- -0.47343 -0.46230 -0.44768 -0.42608 -0.41118 + Alpha occ. eigenvalues -- -0.41065 -0.40848 -0.39919 -0.39790 -0.36748 + Alpha occ. eigenvalues -- -0.35022 -0.23554 + Alpha virt. eigenvalues -- 0.04588 0.06779 0.07155 0.08762 0.09799 + Alpha virt. eigenvalues -- 0.10675 0.11457 0.12331 0.13074 0.14367 + Alpha virt. eigenvalues -- 0.15623 0.15792 0.16234 0.16980 0.17583 + Alpha virt. eigenvalues -- 0.18593 0.19486 0.20220 0.20700 0.21262 + Alpha virt. eigenvalues -- 0.22612 0.24111 0.24582 0.25452 0.26927 + Alpha virt. eigenvalues -- 0.27105 0.28542 0.29085 0.29366 0.31702 + Alpha virt. eigenvalues -- 0.32230 0.33838 0.34266 0.35419 0.35625 + Alpha virt. eigenvalues -- 0.37109 0.37455 0.38811 0.39451 0.41556 + Alpha virt. eigenvalues -- 0.41706 0.41981 0.43389 0.43488 0.44256 + Alpha virt. eigenvalues -- 0.44619 0.45034 0.45956 0.46169 0.47267 + Alpha virt. eigenvalues -- 0.47636 0.48369 0.48571 0.49275 0.49733 + Alpha virt. eigenvalues -- 0.50852 0.51222 0.51860 0.52508 0.53104 + Alpha virt. eigenvalues -- 0.53200 0.54230 0.56447 0.57103 0.58997 + Alpha virt. eigenvalues -- 0.59618 0.60103 0.61881 0.62387 0.63519 + Alpha virt. eigenvalues -- 0.65188 0.67302 0.67839 0.68625 0.70280 + Alpha virt. eigenvalues -- 0.70352 0.71015 0.71811 0.73113 0.75001 + Alpha virt. eigenvalues -- 0.78244 0.79779 0.81612 0.82463 0.83795 + Alpha virt. eigenvalues -- 0.85220 0.85756 0.86533 0.86566 0.87654 + Alpha virt. eigenvalues -- 0.89166 0.90813 0.92532 0.93082 0.93347 + Alpha virt. eigenvalues -- 0.95041 0.97140 0.98001 0.98369 0.99584 + Alpha virt. eigenvalues -- 1.00273 1.02004 1.03191 1.04285 1.04651 + Alpha virt. eigenvalues -- 1.05719 1.06320 1.07327 1.08705 1.09389 + Alpha virt. eigenvalues -- 1.10560 1.10681 1.13565 1.14099 1.15575 + Alpha virt. eigenvalues -- 1.15985 1.16901 1.17245 1.18039 1.18968 + Alpha virt. eigenvalues -- 1.20058 1.20703 1.22174 1.23002 1.23646 + Alpha virt. eigenvalues -- 1.25801 1.27123 1.27654 1.29514 1.31290 + Alpha virt. eigenvalues -- 1.32601 1.34557 1.34809 1.35645 1.36997 + Alpha virt. eigenvalues -- 1.37929 1.40797 1.41229 1.41955 1.43209 + Alpha virt. eigenvalues -- 1.44514 1.46209 1.47495 1.48193 1.49383 + Alpha virt. eigenvalues -- 1.50489 1.51373 1.51446 1.52203 1.53520 + Alpha virt. eigenvalues -- 1.53628 1.54814 1.55734 1.56604 1.58652 + Alpha virt. eigenvalues -- 1.59122 1.60137 1.60508 1.61933 1.63309 + Alpha virt. eigenvalues -- 1.65172 1.66591 1.69033 1.69333 1.70490 + Alpha virt. eigenvalues -- 1.72103 1.73647 1.73793 1.75374 1.78658 + Alpha virt. eigenvalues -- 1.79735 1.80062 1.82886 1.85757 1.86065 + Alpha virt. eigenvalues -- 1.87965 1.89270 1.91177 1.91691 1.93912 + Alpha virt. eigenvalues -- 1.97807 1.98746 2.00046 2.03495 2.06744 + Alpha virt. eigenvalues -- 2.09049 2.10492 2.10827 2.12017 2.14742 + Alpha virt. eigenvalues -- 2.17294 2.18271 2.21248 2.22828 2.26272 + Alpha virt. eigenvalues -- 2.27679 2.29632 2.30334 2.33228 2.37970 + Alpha virt. eigenvalues -- 2.40049 2.41166 2.44339 2.46160 2.47463 + Alpha virt. eigenvalues -- 2.49436 2.51109 2.52693 2.55145 2.55794 + Alpha virt. eigenvalues -- 2.57831 2.61003 2.62477 2.63445 2.63723 + Alpha virt. eigenvalues -- 2.65040 2.65554 2.65787 2.68735 2.69709 + Alpha virt. eigenvalues -- 2.72146 2.74167 2.74339 2.75246 2.75782 + Alpha virt. eigenvalues -- 2.77678 2.79308 2.81387 2.82679 2.83995 + Alpha virt. eigenvalues -- 2.84649 2.85279 2.88566 2.89247 2.90081 + Alpha virt. eigenvalues -- 2.90791 2.91433 2.93033 2.93788 2.95643 + Alpha virt. eigenvalues -- 2.96055 2.97096 2.97944 2.99758 3.00447 + Alpha virt. eigenvalues -- 3.01992 3.02326 3.03443 3.04593 3.06127 + Alpha virt. eigenvalues -- 3.06331 3.07653 3.08158 3.08680 3.10519 + Alpha virt. eigenvalues -- 3.11436 3.13160 3.14080 3.15522 3.17202 + Alpha virt. eigenvalues -- 3.17666 3.19926 3.20261 3.21038 3.21544 + Alpha virt. eigenvalues -- 3.22848 3.23810 3.23998 3.26238 3.27008 + Alpha virt. eigenvalues -- 3.29336 3.30022 3.30538 3.31100 3.32675 + Alpha virt. eigenvalues -- 3.33316 3.34152 3.35967 3.37801 3.38917 + Alpha virt. eigenvalues -- 3.39285 3.39965 3.40987 3.41650 3.42540 + Alpha virt. eigenvalues -- 3.44860 3.45499 3.46431 3.47443 3.49856 + Alpha virt. eigenvalues -- 3.50298 3.51558 3.51914 3.54159 3.54455 + Alpha virt. eigenvalues -- 3.55385 3.55860 3.56466 3.58446 3.60018 + Alpha virt. eigenvalues -- 3.60366 3.62130 3.63395 3.63860 3.63995 + Alpha virt. eigenvalues -- 3.66252 3.66741 3.67987 3.68717 3.70093 + Alpha virt. eigenvalues -- 3.70633 3.73300 3.73797 3.76649 3.77719 + Alpha virt. eigenvalues -- 3.78495 3.78937 3.80631 3.82038 3.83469 + Alpha virt. eigenvalues -- 3.83965 3.85321 3.86228 3.86948 3.88909 + Alpha virt. eigenvalues -- 3.89550 3.90719 3.90960 3.92745 3.93325 + Alpha virt. eigenvalues -- 3.94660 3.95650 3.97206 3.98958 4.00063 + Alpha virt. eigenvalues -- 4.01601 4.03151 4.03585 4.03976 4.06065 + Alpha virt. eigenvalues -- 4.06439 4.07464 4.07969 4.08273 4.10948 + Alpha virt. eigenvalues -- 4.11635 4.11945 4.13663 4.14976 4.15847 + Alpha virt. eigenvalues -- 4.17381 4.18745 4.19824 4.21098 4.22231 + Alpha virt. eigenvalues -- 4.23329 4.23942 4.24956 4.27249 4.28911 + Alpha virt. eigenvalues -- 4.30790 4.31667 4.33176 4.35255 4.36763 + Alpha virt. eigenvalues -- 4.37957 4.38679 4.40805 4.41683 4.42950 + Alpha virt. eigenvalues -- 4.44892 4.48429 4.49885 4.51690 4.55590 + Alpha virt. eigenvalues -- 4.57286 4.57917 4.58894 4.60697 4.62463 + Alpha virt. eigenvalues -- 4.64473 4.64935 4.65947 4.68733 4.69252 + Alpha virt. eigenvalues -- 4.70595 4.72256 4.73977 4.75025 4.78385 + Alpha virt. eigenvalues -- 4.79380 4.79890 4.83665 4.85446 4.86910 + Alpha virt. eigenvalues -- 4.88161 4.88818 4.89654 4.91132 4.92863 + Alpha virt. eigenvalues -- 4.93944 4.96408 5.00543 5.03963 5.06924 + Alpha virt. eigenvalues -- 5.08122 5.10797 5.12373 5.14768 5.15482 + Alpha virt. eigenvalues -- 5.17821 5.19817 5.19901 5.21794 5.22685 + Alpha virt. eigenvalues -- 5.23512 5.26676 5.27664 5.29241 5.31414 + Alpha virt. eigenvalues -- 5.32403 5.33671 5.35822 5.36186 5.37562 + Alpha virt. eigenvalues -- 5.40002 5.41549 5.43428 5.43890 5.44937 + Alpha virt. eigenvalues -- 5.47586 5.49200 5.51551 5.52611 5.53411 + Alpha virt. eigenvalues -- 5.56003 5.56889 5.58134 5.59161 5.61081 + Alpha virt. eigenvalues -- 5.62975 5.64816 5.65798 5.67731 5.70694 + Alpha virt. eigenvalues -- 5.72379 5.79669 5.86663 5.97213 5.98497 + Alpha virt. eigenvalues -- 6.01205 6.05997 6.06515 6.20413 6.34237 + Alpha virt. eigenvalues -- 6.35295 6.38999 6.45721 6.46822 6.53828 + Alpha virt. eigenvalues -- 6.58713 6.67833 6.73861 6.83778 6.87959 + Alpha virt. eigenvalues -- 6.96382 7.10958 7.25945 7.37045 7.47576 + Alpha virt. eigenvalues -- 23.07921 23.23820 23.47829 23.52810 23.56381 + Alpha virt. eigenvalues -- 23.59066 23.62567 23.72905 33.46372 44.14277 + Alpha virt. eigenvalues -- 44.18691 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 H 0.539890 0.419533 -0.044223 -0.008086 0.015401 0.000893 + 2 C 0.419533 5.194923 0.583807 -0.097671 -0.005820 0.001568 + 3 C -0.044223 0.583807 4.875388 0.391677 -0.111634 0.003145 + 4 N -0.008086 -0.097671 0.391677 6.619939 0.257319 -0.049888 + 5 C 0.015401 -0.005820 -0.111634 0.257319 5.452477 0.241139 + 6 C 0.000893 0.001568 0.003145 -0.049888 0.241139 5.128284 + 7 C -0.000204 -0.000123 0.008160 -0.053343 -0.049621 0.206035 + 8 C -0.000248 0.003452 -0.065452 0.290557 -0.057980 -0.030870 + 9 H 0.000053 0.001454 0.000057 -0.059124 0.000073 -0.009080 + 10 H -0.003855 0.002691 -0.000285 -0.034399 0.443617 -0.015465 + 11 C -0.007940 0.016073 0.016811 -0.076884 0.168381 -0.036892 + 12 H 0.000011 0.000060 0.000376 0.001447 -0.051377 0.452501 + 13 H -0.000048 0.000001 -0.000359 0.003450 -0.030867 0.434155 + 14 H 0.000006 0.000036 -0.000277 0.006056 0.006830 -0.037507 + 15 H 0.000036 -0.000111 0.000310 0.001768 0.015944 -0.053067 + 16 H -0.000082 0.000510 -0.010376 -0.043936 0.003648 0.011341 + 17 O -0.003546 -0.003018 0.009869 0.011605 -0.108088 -0.000570 + 18 O 0.006591 -0.004782 0.000014 0.007687 -0.116598 -0.008308 + 19 H -0.000188 0.000257 -0.000031 -0.001214 0.018370 0.000095 + 20 H 0.003618 -0.035835 0.413293 -0.023016 0.011936 -0.000506 + 21 C -0.024919 0.279916 -0.057723 0.005936 -0.002766 -0.000025 + 22 H -0.001527 -0.049922 -0.005275 0.000046 0.000120 -0.000002 + 23 H 0.004370 -0.063739 0.006851 0.000238 0.000258 0.000004 + 24 H -0.002987 -0.053222 -0.001321 0.000115 -0.000092 -0.000001 + 7 8 9 10 11 12 + 1 H -0.000204 -0.000248 0.000053 -0.003855 -0.007940 0.000011 + 2 C -0.000123 0.003452 0.001454 0.002691 0.016073 0.000060 + 3 C 0.008160 -0.065452 0.000057 -0.000285 0.016811 0.000376 + 4 N -0.053343 0.290557 -0.059124 -0.034399 -0.076884 0.001447 + 5 C -0.049621 -0.057980 0.000073 0.443617 0.168381 -0.051377 + 6 C 0.206035 -0.030870 -0.009080 -0.015465 -0.036892 0.452501 + 7 C 5.143774 0.235593 -0.036128 0.009494 0.003769 -0.040242 + 8 C 0.235593 4.990633 0.429988 0.001160 -0.003889 -0.002254 + 9 H -0.036128 0.429988 0.594165 0.003068 -0.004135 0.000977 + 10 H 0.009494 0.001160 0.003068 0.506400 -0.089911 -0.008852 + 11 C 0.003769 -0.003889 -0.004135 -0.089911 4.661571 0.002535 + 12 H -0.040242 -0.002254 0.000977 -0.008852 0.002535 0.523472 + 13 H -0.044350 0.009828 -0.000291 0.002358 -0.003789 -0.013617 + 14 H 0.440040 -0.036780 -0.004641 0.000138 0.000317 -0.005741 + 15 H 0.445656 -0.050444 0.006946 0.000362 -0.006963 0.004788 + 16 H -0.022835 0.426441 -0.052124 -0.001226 0.004967 -0.000260 + 17 O -0.001224 0.005787 0.000232 0.004749 0.669875 -0.000318 + 18 O 0.002338 -0.000032 0.000039 0.010167 0.368678 -0.000553 + 19 H -0.000334 0.000028 -0.000007 -0.001814 -0.027528 0.000079 + 20 H 0.000660 -0.006606 -0.000259 -0.000296 -0.000232 0.000005 + 21 C 0.000089 -0.000419 -0.000033 -0.000015 0.000752 0.000001 + 22 H -0.000000 0.000016 0.000018 0.000238 -0.000668 0.000000 + 23 H 0.000002 0.000074 0.000006 -0.000027 -0.000029 0.000000 + 24 H -0.000005 0.000026 -0.000032 -0.000371 0.000352 -0.000001 + 13 14 15 16 17 18 + 1 H -0.000048 0.000006 0.000036 -0.000082 -0.003546 0.006591 + 2 C 0.000001 0.000036 -0.000111 0.000510 -0.003018 -0.004782 + 3 C -0.000359 -0.000277 0.000310 -0.010376 0.009869 0.000014 + 4 N 0.003450 0.006056 0.001768 -0.043936 0.011605 0.007687 + 5 C -0.030867 0.006830 0.015944 0.003648 -0.108088 -0.116598 + 6 C 0.434155 -0.037507 -0.053067 0.011341 -0.000570 -0.008308 + 7 C -0.044350 0.440040 0.445656 -0.022835 -0.001224 0.002338 + 8 C 0.009828 -0.036780 -0.050444 0.426441 0.005787 -0.000032 + 9 H -0.000291 -0.004641 0.006946 -0.052124 0.000232 0.000039 + 10 H 0.002358 0.000138 0.000362 -0.001226 0.004749 0.010167 + 11 C -0.003789 0.000317 -0.006963 0.004967 0.669875 0.368678 + 12 H -0.013617 -0.005741 0.004788 -0.000260 -0.000318 -0.000553 + 13 H 0.507887 -0.001373 -0.003483 -0.000177 -0.000679 0.005631 + 14 H -0.001373 0.518514 -0.013926 0.000453 0.000378 0.000007 + 15 H -0.003483 -0.013926 0.530468 -0.011516 0.004001 -0.000015 + 16 H -0.000177 0.000453 -0.011516 0.564585 -0.000663 -0.000037 + 17 O -0.000679 0.000378 0.004001 -0.000663 7.852779 -0.094258 + 18 O 0.005631 0.000007 -0.000015 -0.000037 -0.094258 7.847008 + 19 H -0.000299 -0.000008 -0.000026 0.000009 0.005332 0.311010 + 20 H 0.000024 -0.000029 0.000008 0.000340 -0.000081 -0.000002 + 21 C -0.000002 -0.000001 -0.000003 0.000022 0.000021 -0.000000 + 22 H -0.000000 0.000000 0.000001 -0.000041 0.000093 0.000009 + 23 H -0.000000 -0.000000 0.000000 -0.000011 -0.000004 0.000001 + 24 H 0.000000 -0.000000 -0.000000 0.000024 -0.000011 -0.000004 + 19 20 21 22 23 24 + 1 H -0.000188 0.003618 -0.024919 -0.001527 0.004370 -0.002987 + 2 C 0.000257 -0.035835 0.279916 -0.049922 -0.063739 -0.053222 + 3 C -0.000031 0.413293 -0.057723 -0.005275 0.006851 -0.001321 + 4 N -0.001214 -0.023016 0.005936 0.000046 0.000238 0.000115 + 5 C 0.018370 0.011936 -0.002766 0.000120 0.000258 -0.000092 + 6 C 0.000095 -0.000506 -0.000025 -0.000002 0.000004 -0.000001 + 7 C -0.000334 0.000660 0.000089 -0.000000 0.000002 -0.000005 + 8 C 0.000028 -0.006606 -0.000419 0.000016 0.000074 0.000026 + 9 H -0.000007 -0.000259 -0.000033 0.000018 0.000006 -0.000032 + 10 H -0.001814 -0.000296 -0.000015 0.000238 -0.000027 -0.000371 + 11 C -0.027528 -0.000232 0.000752 -0.000668 -0.000029 0.000352 + 12 H 0.000079 0.000005 0.000001 0.000000 0.000000 -0.000001 + 13 H -0.000299 0.000024 -0.000002 -0.000000 -0.000000 0.000000 + 14 H -0.000008 -0.000029 -0.000001 0.000000 -0.000000 -0.000000 + 15 H -0.000026 0.000008 -0.000003 0.000001 0.000000 -0.000000 + 16 H 0.000009 0.000340 0.000022 -0.000041 -0.000011 0.000024 + 17 O 0.005332 -0.000081 0.000021 0.000093 -0.000004 -0.000011 + 18 O 0.311010 -0.000002 -0.000000 0.000009 0.000001 -0.000004 + 19 H 0.430505 -0.000002 -0.000007 -0.000011 -0.000000 0.000003 + 20 H -0.000002 0.529422 -0.005320 0.000023 0.002306 0.000169 + 21 C -0.000007 -0.005320 4.889707 0.418864 0.432194 0.421816 + 22 H -0.000011 0.000023 0.418864 0.586502 -0.026079 -0.041057 + 23 H -0.000000 0.002306 0.432194 -0.026079 0.575824 -0.027737 + 24 H 0.000003 0.000169 0.421816 -0.041057 -0.027737 0.586876 + Mulliken charges: + 1 + 1 H 0.107452 + 2 C -0.190038 + 3 C -0.012804 + 4 N -0.150279 + 5 C -0.100671 + 6 C -0.236981 + 7 C -0.247200 + 8 C -0.138613 + 9 H 0.128777 + 10 H 0.172071 + 11 C 0.344777 + 12 H 0.136963 + 13 H 0.135998 + 14 H 0.127508 + 15 H 0.129265 + 16 H 0.130944 + 17 O -0.352261 + 18 O -0.334592 + 19 H 0.265782 + 20 H 0.110381 + 21 C -0.358086 + 22 H 0.118652 + 23 H 0.095496 + 24 H 0.117457 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 C -0.082587 + 3 C 0.097577 + 4 N -0.150279 + 5 C 0.071400 + 6 C 0.035981 + 7 C 0.009573 + 8 C 0.121108 + 11 C 0.344777 + 17 O -0.352261 + 18 O -0.068809 + 21 C -0.026480 + Electronic spatial extent (au): = 1891.8643 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -2.1901 Y= -0.6963 Z= -1.5973 Tot= 2.7987 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -64.1395 YY= -57.0969 ZZ= -72.3684 + XY= 0.3183 XZ= 1.7845 YZ= -1.7714 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.3954 YY= 7.4381 ZZ= -7.8335 + XY= 0.3183 XZ= 1.7845 YZ= -1.7714 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -20.4273 YYY= 38.0391 ZZZ= -5.7974 XYY= -10.9199 + XXY= 2.5111 XXZ= 1.6318 XZZ= -4.0272 YZZ= -4.5143 + YYZ= 9.9663 XYZ= -4.4977 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1488.9046 YYYY= -632.3642 ZZZZ= -258.0138 XXXY= -5.2079 + XXXZ= 5.2202 YYYX= -38.1408 YYYZ= 24.4663 ZZZX= 5.1194 + ZZZY= -9.5610 XXYY= -361.1029 XXZZ= -294.3432 YYZZ= -185.4085 + XXYZ= -1.0286 YYXZ= -0.5189 ZZXY= 5.7549 + N-N= 6.480945252975D+02 E-N=-2.504024041301D+03 KE= 5.153624527993D+02 + 1\1\GINC-SHAS0303\FOpt\RM062X\def2TZVPP\C8H13N1O2\JVALEGRE@COLOSTATE.E + DU\31-Dec-2018\0\\#opt=(maxcycles=200) freq=noraman def2tzvpp empirica + ldispersion=gd3 m062x scrf=(solvent=Chloroform,smd)\\aminox_cat_conf21 + 2\\0,1\H,1.3861112544,1.4806455138,-0.7343559905\C,1.9950723476,0.7024 + 509993,-0.2847695442\C,1.4127272354,-0.3874337112,0.2329264222\N,0.072 + 8856008,-0.6660201534,0.2635140045\C,-0.9087534119,0.2149860564,-0.295 + 9398144\C,-2.2070247075,-0.6130920608,-0.2427240315\C,-1.9806076991,-1 + .5262761011,0.9636669929\C,-0.4952701276,-1.8627673046,0.8691646594\H, + -0.3286763102,-2.7423854441,0.2373990592\H,-0.6585872592,0.5131326694, + -1.3175282935\C,-1.0768498071,1.4843038774,0.529962228\H,-2.2802427124 + ,-1.1996420038,-1.1583504543\H,-3.0976028759,0.0075197644,-0.160436893 + 4\H,-2.6126681397,-2.4114677495,0.9442561695\H,-2.1757587918,-0.979773 + 7824,1.8865085004\H,-0.0480293315,-2.0529557737,1.8454738011\O,-0.8693 + 58598,1.5838716429,1.708142799\O,-1.5513485591,2.492814264,-0.21540878 + 66\H,-1.6984164824,3.2593221436,0.3602567653\H,2.026402321,-1.15763106 + 7,0.6907426173\C,3.4772973644,0.9204954383,-0.2675137672\H,3.745931325 + 7,1.8282104315,0.2789255565\H,3.9890923112,0.0829516432,0.2086725673\H + ,3.8836750527,1.0284407076,-1.2764845671\\Version=ES64L-G16RevA.03\Sta + te=1-A\HF=-517.8751652\RMSD=8.519e-09\RMSF=1.372e-05\Dipole=-0.847592, + -0.5076077,-0.4861776\Quadrupole=0.7268388,5.0924336,-5.8192725,-0.934 + 5737,0.917919,-1.9913069\PG=C01 [X(C8H13N1O2)]\\@ + + + TRUST EVERYONE, BUT CUT THE CARDS. + Job cpu time: 0 days 9 hours 47 minutes 47.8 seconds. + Elapsed time: 0 days 0 hours 24 minutes 41.5 seconds. + File lengths (MBytes): RWF= 336 Int= 0 D2E= 0 Chk= 32 Scr= 16 + Normal termination of Gaussian 16 at Mon Dec 31 18:13:40 2018. + Link1: Proceeding to internal job step number 2. + --------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPP Freq + --------------------------------------------------------------------- + 1/6=200,10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=1,124=31,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/6=200,10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-170633.chk" + ------------------ + aminox_cat_conf212 + ------------------ + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + H,0,1.3861112544,1.4806455138,-0.7343559905 + C,0,1.9950723476,0.7024509993,-0.2847695442 + C,0,1.4127272354,-0.3874337112,0.2329264222 + N,0,0.0728856008,-0.6660201534,0.2635140045 + C,0,-0.9087534119,0.2149860564,-0.2959398144 + C,0,-2.2070247075,-0.6130920608,-0.2427240315 + C,0,-1.9806076991,-1.5262761011,0.9636669929 + C,0,-0.4952701276,-1.8627673046,0.8691646594 + H,0,-0.3286763102,-2.7423854441,0.2373990592 + H,0,-0.6585872592,0.5131326694,-1.3175282935 + C,0,-1.0768498071,1.4843038774,0.529962228 + H,0,-2.2802427124,-1.1996420038,-1.1583504543 + H,0,-3.0976028759,0.0075197644,-0.1604368934 + H,0,-2.6126681397,-2.4114677495,0.9442561695 + H,0,-2.1757587918,-0.9797737824,1.8865085004 + H,0,-0.0480293315,-2.0529557737,1.8454738011 + O,0,-0.869358598,1.5838716429,1.708142799 + O,0,-1.5513485591,2.492814264,-0.2154087866 + H,0,-1.6984164824,3.2593221436,0.3602567653 + H,0,2.026402321,-1.157631067,0.6907426173 + C,0,3.4772973644,0.9204954383,-0.2675137672 + H,0,3.7459313257,1.8282104315,0.2789255565 + H,0,3.9890923112,0.0829516432,0.2086725673 + H,0,3.8836750527,1.0284407076,-1.2764845671 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! + ! R2 R(2,3) 1.3398 calculate D2E/DX2 analytically ! + ! R3 R(2,21) 1.4983 calculate D2E/DX2 analytically ! + ! R4 R(3,4) 1.3688 calculate D2E/DX2 analytically ! + ! R5 R(3,20) 1.086 calculate D2E/DX2 analytically ! + ! R6 R(4,5) 1.4328 calculate D2E/DX2 analytically ! + ! R7 R(4,8) 1.4566 calculate D2E/DX2 analytically ! + ! R8 R(5,6) 1.5408 calculate D2E/DX2 analytically ! + ! R9 R(5,10) 1.0932 calculate D2E/DX2 analytically ! + ! R10 R(5,11) 1.5237 calculate D2E/DX2 analytically ! + ! R11 R(6,7) 1.5299 calculate D2E/DX2 analytically ! + ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! + ! R13 R(6,13) 1.0886 calculate D2E/DX2 analytically ! + ! R14 R(7,8) 1.5259 calculate D2E/DX2 analytically ! + ! R15 R(7,14) 1.0879 calculate D2E/DX2 analytically ! + ! R16 R(7,15) 1.0901 calculate D2E/DX2 analytically ! + ! R17 R(8,9) 1.0957 calculate D2E/DX2 analytically ! + ! R18 R(8,16) 1.0906 calculate D2E/DX2 analytically ! + ! R19 R(11,17) 1.2004 calculate D2E/DX2 analytically ! + ! R20 R(11,18) 1.3408 calculate D2E/DX2 analytically ! + ! R21 R(18,19) 0.9698 calculate D2E/DX2 analytically ! + ! R22 R(21,22) 1.093 calculate D2E/DX2 analytically ! + ! R23 R(21,23) 1.0909 calculate D2E/DX2 analytically ! + ! R24 R(21,24) 1.0931 calculate D2E/DX2 analytically ! + ! A1 A(1,2,3) 119.956 calculate D2E/DX2 analytically ! + ! A2 A(1,2,21) 117.0893 calculate D2E/DX2 analytically ! + ! A3 A(3,2,21) 122.9523 calculate D2E/DX2 analytically ! + ! A4 A(2,3,4) 126.8447 calculate D2E/DX2 analytically ! + ! A5 A(2,3,20) 119.6174 calculate D2E/DX2 analytically ! + ! A6 A(4,3,20) 113.5375 calculate D2E/DX2 analytically ! + ! A7 A(3,4,5) 122.4632 calculate D2E/DX2 analytically ! + ! A8 A(3,4,8) 123.9369 calculate D2E/DX2 analytically ! + ! A9 A(5,4,8) 113.5976 calculate D2E/DX2 analytically ! + ! A10 A(4,5,6) 103.4939 calculate D2E/DX2 analytically ! + ! A11 A(4,5,10) 112.0742 calculate D2E/DX2 analytically ! + ! A12 A(4,5,11) 112.0979 calculate D2E/DX2 analytically ! + ! A13 A(6,5,10) 111.8182 calculate D2E/DX2 analytically ! + ! A14 A(6,5,11) 109.6359 calculate D2E/DX2 analytically ! + ! A15 A(10,5,11) 107.7331 calculate D2E/DX2 analytically ! + ! A16 A(5,6,7) 102.9045 calculate D2E/DX2 analytically ! + ! A17 A(5,6,12) 108.4716 calculate D2E/DX2 analytically ! + ! A18 A(5,6,13) 112.6774 calculate D2E/DX2 analytically ! + ! A19 A(7,6,12) 110.56 calculate D2E/DX2 analytically ! + ! A20 A(7,6,13) 113.6881 calculate D2E/DX2 analytically ! + ! A21 A(12,6,13) 108.383 calculate D2E/DX2 analytically ! + ! A22 A(6,7,8) 103.1118 calculate D2E/DX2 analytically ! + ! A23 A(6,7,14) 112.6833 calculate D2E/DX2 analytically ! + ! A24 A(6,7,15) 109.9873 calculate D2E/DX2 analytically ! + ! A25 A(8,7,14) 112.6452 calculate D2E/DX2 analytically ! + ! A26 A(8,7,15) 109.7085 calculate D2E/DX2 analytically ! + ! A27 A(14,7,15) 108.6035 calculate D2E/DX2 analytically ! + ! A28 A(4,8,7) 102.9588 calculate D2E/DX2 analytically ! + ! A29 A(4,8,9) 111.1314 calculate D2E/DX2 analytically ! + ! A30 A(4,8,16) 110.8265 calculate D2E/DX2 analytically ! + ! A31 A(7,8,9) 111.1452 calculate D2E/DX2 analytically ! + ! A32 A(7,8,16) 112.4703 calculate D2E/DX2 analytically ! + ! A33 A(9,8,16) 108.2891 calculate D2E/DX2 analytically ! + ! A34 A(5,11,17) 125.5931 calculate D2E/DX2 analytically ! + ! A35 A(5,11,18) 111.3653 calculate D2E/DX2 analytically ! + ! A36 A(17,11,18) 122.9819 calculate D2E/DX2 analytically ! + ! A37 A(11,18,19) 108.552 calculate D2E/DX2 analytically ! + ! A38 A(2,21,22) 111.7004 calculate D2E/DX2 analytically ! + ! A39 A(2,21,23) 110.9408 calculate D2E/DX2 analytically ! + ! A40 A(2,21,24) 111.8101 calculate D2E/DX2 analytically ! + ! A41 A(22,21,23) 107.701 calculate D2E/DX2 analytically ! + ! A42 A(22,21,24) 106.7432 calculate D2E/DX2 analytically ! + ! A43 A(23,21,24) 107.7166 calculate D2E/DX2 analytically ! + ! D1 D(1,2,3,4) 0.4093 calculate D2E/DX2 analytically ! + ! D2 D(1,2,3,20) -179.3549 calculate D2E/DX2 analytically ! + ! D3 D(21,2,3,4) 179.8324 calculate D2E/DX2 analytically ! + ! D4 D(21,2,3,20) 0.0681 calculate D2E/DX2 analytically ! + ! D5 D(1,2,21,22) 59.5855 calculate D2E/DX2 analytically ! + ! D6 D(1,2,21,23) 179.7624 calculate D2E/DX2 analytically ! + ! D7 D(1,2,21,24) -59.9666 calculate D2E/DX2 analytically ! + ! D8 D(3,2,21,22) -119.853 calculate D2E/DX2 analytically ! + ! D9 D(3,2,21,23) 0.3239 calculate D2E/DX2 analytically ! + ! D10 D(3,2,21,24) 120.5949 calculate D2E/DX2 analytically ! + ! D11 D(2,3,4,5) 0.7087 calculate D2E/DX2 analytically ! + ! D12 D(2,3,4,8) -178.6956 calculate D2E/DX2 analytically ! + ! D13 D(20,3,4,5) -179.5149 calculate D2E/DX2 analytically ! + ! D14 D(20,3,4,8) 1.0808 calculate D2E/DX2 analytically ! + ! D15 D(3,4,5,6) 170.6955 calculate D2E/DX2 analytically ! + ! D16 D(3,4,5,10) 50.0475 calculate D2E/DX2 analytically ! + ! D17 D(3,4,5,11) -71.2436 calculate D2E/DX2 analytically ! + ! D18 D(8,4,5,6) -9.8439 calculate D2E/DX2 analytically ! + ! D19 D(8,4,5,10) -130.4918 calculate D2E/DX2 analytically ! + ! D20 D(8,4,5,11) 108.217 calculate D2E/DX2 analytically ! + ! D21 D(3,4,8,7) 165.8822 calculate D2E/DX2 analytically ! + ! D22 D(3,4,8,9) -75.054 calculate D2E/DX2 analytically ! + ! D23 D(3,4,8,16) 45.4085 calculate D2E/DX2 analytically ! + ! D24 D(5,4,8,7) -13.5693 calculate D2E/DX2 analytically ! + ! D25 D(5,4,8,9) 105.4946 calculate D2E/DX2 analytically ! + ! D26 D(5,4,8,16) -134.043 calculate D2E/DX2 analytically ! + ! D27 D(4,5,6,7) 29.0674 calculate D2E/DX2 analytically ! + ! D28 D(4,5,6,12) -88.0871 calculate D2E/DX2 analytically ! + ! D29 D(4,5,6,13) 151.9171 calculate D2E/DX2 analytically ! + ! D30 D(10,5,6,7) 149.8888 calculate D2E/DX2 analytically ! + ! D31 D(10,5,6,12) 32.7343 calculate D2E/DX2 analytically ! + ! D32 D(10,5,6,13) -87.2615 calculate D2E/DX2 analytically ! + ! D33 D(11,5,6,7) -90.693 calculate D2E/DX2 analytically ! + ! D34 D(11,5,6,12) 152.1524 calculate D2E/DX2 analytically ! + ! D35 D(11,5,6,13) 32.1567 calculate D2E/DX2 analytically ! + ! D36 D(4,5,11,17) -27.2853 calculate D2E/DX2 analytically ! + ! D37 D(4,5,11,18) 155.4689 calculate D2E/DX2 analytically ! + ! D38 D(6,5,11,17) 87.0611 calculate D2E/DX2 analytically ! + ! D39 D(6,5,11,18) -90.1847 calculate D2E/DX2 analytically ! + ! D40 D(10,5,11,17) -151.0422 calculate D2E/DX2 analytically ! + ! D41 D(10,5,11,18) 31.712 calculate D2E/DX2 analytically ! + ! D42 D(5,6,7,8) -37.3681 calculate D2E/DX2 analytically ! + ! D43 D(5,6,7,14) -159.0921 calculate D2E/DX2 analytically ! + ! D44 D(5,6,7,15) 79.5794 calculate D2E/DX2 analytically ! + ! D45 D(12,6,7,8) 78.2958 calculate D2E/DX2 analytically ! + ! D46 D(12,6,7,14) -43.4282 calculate D2E/DX2 analytically ! + ! D47 D(12,6,7,15) -164.7566 calculate D2E/DX2 analytically ! + ! D48 D(13,6,7,8) -159.5386 calculate D2E/DX2 analytically ! + ! D49 D(13,6,7,14) 78.7374 calculate D2E/DX2 analytically ! + ! D50 D(13,6,7,15) -42.5911 calculate D2E/DX2 analytically ! + ! D51 D(6,7,8,4) 31.2508 calculate D2E/DX2 analytically ! + ! D52 D(6,7,8,9) -87.8034 calculate D2E/DX2 analytically ! + ! D53 D(6,7,8,16) 150.5901 calculate D2E/DX2 analytically ! + ! D54 D(14,7,8,4) 153.0005 calculate D2E/DX2 analytically ! + ! D55 D(14,7,8,9) 33.9463 calculate D2E/DX2 analytically ! + ! D56 D(14,7,8,16) -87.6602 calculate D2E/DX2 analytically ! + ! D57 D(15,7,8,4) -85.8938 calculate D2E/DX2 analytically ! + ! D58 D(15,7,8,9) 155.052 calculate D2E/DX2 analytically ! + ! D59 D(15,7,8,16) 33.4455 calculate D2E/DX2 analytically ! + ! D60 D(5,11,18,19) 176.2522 calculate D2E/DX2 analytically ! + ! D61 D(17,11,18,19) -1.078 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.386111 1.480646 -0.734356 + 2 6 0 1.995072 0.702451 -0.284770 + 3 6 0 1.412727 -0.387434 0.232926 + 4 7 0 0.072886 -0.666020 0.263514 + 5 6 0 -0.908753 0.214986 -0.295940 + 6 6 0 -2.207025 -0.613092 -0.242724 + 7 6 0 -1.980608 -1.526276 0.963667 + 8 6 0 -0.495270 -1.862767 0.869165 + 9 1 0 -0.328676 -2.742385 0.237399 + 10 1 0 -0.658587 0.513133 -1.317528 + 11 6 0 -1.076850 1.484304 0.529962 + 12 1 0 -2.280243 -1.199642 -1.158350 + 13 1 0 -3.097603 0.007520 -0.160437 + 14 1 0 -2.612668 -2.411468 0.944256 + 15 1 0 -2.175759 -0.979774 1.886509 + 16 1 0 -0.048029 -2.052956 1.845474 + 17 8 0 -0.869359 1.583872 1.708143 + 18 8 0 -1.551349 2.492814 -0.215409 + 19 1 0 -1.698416 3.259322 0.360257 + 20 1 0 2.026402 -1.157631 0.690743 + 21 6 0 3.477297 0.920495 -0.267514 + 22 1 0 3.745931 1.828210 0.278926 + 23 1 0 3.989092 0.082952 0.208673 + 24 1 0 3.883675 1.028441 -1.276485 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085610 0.000000 + 3 C 2.103821 1.339770 0.000000 + 4 N 2.707116 2.422422 1.368840 0.000000 + 5 C 2.657161 2.944478 2.455989 1.432751 0.000000 + 6 C 4.187609 4.403412 3.657837 2.336037 1.540796 + 7 C 4.822827 4.725659 3.653172 2.333900 2.401557 + 8 C 4.158038 3.756822 2.494366 1.456646 2.417746 + 9 H 4.660343 4.188003 2.928874 2.115000 3.060553 + 10 H 2.336014 2.853829 2.739575 2.103604 1.093214 + 11 C 2.768518 3.272887 3.128838 2.452912 1.523660 + 12 H 4.561345 4.760191 4.029064 2.800654 2.150792 + 13 H 4.754280 5.141374 4.544645 3.268851 2.202831 + 14 H 5.827222 5.695460 4.561416 3.274476 3.367443 + 15 H 5.060584 4.994013 3.995301 2.790870 2.792102 + 16 H 4.604196 4.037879 2.740088 2.107322 3.235747 + 17 O 3.326199 3.599106 3.357115 2.834923 2.427292 + 18 O 3.149994 3.973325 4.157232 3.584095 2.368104 + 19 H 3.725074 4.538227 4.795233 4.307573 3.212809 + 20 H 3.066167 2.100598 1.086000 2.059231 3.387146 + 21 C 2.214671 1.498276 2.494708 3.793289 4.442521 + 22 H 2.591581 2.156524 3.217924 4.439897 4.959743 + 23 H 3.101348 2.145549 2.619066 3.987561 4.925542 + 24 H 2.595422 2.157913 3.223136 4.445774 4.958886 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529885 0.000000 + 8 C 2.393343 1.525905 0.000000 + 9 H 2.879688 2.176066 1.095723 0.000000 + 10 H 2.195733 3.333283 3.233141 3.622849 0.000000 + 11 C 2.504677 3.173085 3.414115 4.302355 2.128694 + 12 H 1.089850 2.167817 2.781489 2.852505 2.364043 + 13 H 1.088604 2.205406 3.366035 3.922653 2.746507 + 14 H 2.192629 1.087861 2.188626 2.413664 4.181793 + 15 H 2.160802 1.090131 2.153766 3.039420 3.846613 + 16 H 3.330922 2.188569 1.090585 1.771999 4.118516 + 17 O 3.228294 3.385578 3.566952 4.601296 3.216456 + 18 O 3.174478 4.210412 4.611149 5.395116 2.435329 + 19 H 3.951944 4.831737 5.286052 6.157254 3.381976 + 20 H 4.369186 4.033177 2.624478 2.874606 3.746168 + 21 C 5.887616 6.106654 4.981956 5.306323 4.286492 + 22 H 6.455212 6.671934 5.653272 6.123275 4.865992 + 23 H 6.251408 6.228720 4.932705 5.160085 4.910730 + 24 H 6.392176 6.777512 5.669044 5.852767 4.571583 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 3.391478 0.000000 + 13 H 2.596341 1.766677 0.000000 + 14 H 4.208018 2.449486 2.703148 0.000000 + 15 H 3.019851 3.054574 2.452454 1.768750 0.000000 + 16 H 3.911681 3.838474 4.191555 2.741915 2.383409 + 17 O 1.200448 4.237373 3.307801 4.425538 2.882841 + 18 O 1.340828 3.880033 2.927561 5.150068 4.106922 + 19 H 1.888342 4.746267 3.578137 5.773627 4.530699 + 20 H 4.078706 4.687014 5.323299 4.812208 4.372602 + 21 C 4.657693 6.199826 6.638848 7.046846 6.340968 + 22 H 4.841540 6.895537 7.095204 7.671331 6.748001 + 23 H 5.266003 6.543574 7.096702 7.095523 6.476875 + 24 H 5.298855 6.555318 7.143254 7.679006 7.124197 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 3.730946 0.000000 + 18 O 5.212603 2.234130 0.000000 + 19 H 5.757599 2.304619 0.969822 0.000000 + 20 H 2.537376 4.115382 5.191066 5.787311 0.000000 + 21 C 5.072875 4.820447 5.268983 5.714212 2.709605 + 22 H 5.649041 4.837692 5.361645 5.629886 3.470104 + 23 H 4.851759 5.301483 6.056713 6.516139 2.371411 + 24 H 5.890664 5.639843 5.727980 6.230209 3.478269 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.093026 0.000000 + 23 H 1.090948 1.763517 0.000000 + 24 H 1.093077 1.754396 1.763733 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.919260 0.947702 -0.711071 + 2 6 0 2.286976 0.025183 -0.272559 + 3 6 0 1.426470 -0.944704 0.064829 + 4 7 0 0.066260 -0.924679 -0.087323 + 5 6 0 -0.626394 0.187271 -0.667472 + 6 6 0 -2.063747 -0.338153 -0.846355 + 7 6 0 -2.196246 -1.361998 0.282687 + 8 6 0 -0.814538 -2.007908 0.328160 + 9 1 0 -0.751520 -2.855559 -0.363307 + 10 1 0 -0.184963 0.495143 -1.619035 + 11 6 0 -0.635779 1.400715 0.253941 + 12 1 0 -2.134001 -0.827961 -1.817399 + 13 1 0 -2.808435 0.454920 -0.807199 + 14 1 0 -2.990286 -2.083690 0.103514 + 15 1 0 -2.395307 -0.852926 1.225876 + 16 1 0 -0.551736 -2.360176 1.326268 + 17 8 0 -0.572013 1.368587 1.452264 + 18 8 0 -0.785613 2.538922 -0.438775 + 19 1 0 -0.845736 3.276204 0.188405 + 20 1 0 1.799314 -1.861057 0.512805 + 21 6 0 3.766117 -0.088324 -0.062579 + 22 1 0 4.142063 0.697448 0.597673 + 23 1 0 4.023771 -1.049216 0.385157 + 24 1 0 4.317609 -0.000641 -1.002252 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4214664 0.9110974 0.6513519 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.1004019796 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.0994661873 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.0945252975 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18824 LenP2D= 39718. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.94D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-170633.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9590832. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1775. + Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1239 238. + Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1775. + Iteration 1 A^-1*A deviation from orthogonality is 1.13D-14 for 1183 1127. + Error on total polarization charges = 0.03565 + SCF Done: E(RM062X) = -517.875165201 A.U. after 1 cycles + NFock= 1 Conv=0.44D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.10 + (included in total energy above) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 523 + NBasis= 523 NAE= 42 NBE= 42 NFC= 0 NFV= 0 + NROrb= 523 NOA= 42 NOB= 42 NVA= 481 NVB= 481 + + **** Warning!!: The largest alpha MO coefficient is 0.19662195D+02 + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18824 LenP2D= 39718. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 25 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=111111111111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + CalDSu exits because no D1Ps are significant. + There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 72 vectors produced by pass 0 Test12= 2.69D-14 1.33D-09 XBig12= 5.99D+01 4.38D+00. + AX will form 72 AO Fock derivatives at one time. + 72 vectors produced by pass 1 Test12= 2.69D-14 1.33D-09 XBig12= 5.67D+00 5.63D-01. + 72 vectors produced by pass 2 Test12= 2.69D-14 1.33D-09 XBig12= 1.19D-01 5.27D-02. + 72 vectors produced by pass 3 Test12= 2.69D-14 1.33D-09 XBig12= 1.29D-03 4.45D-03. + 72 vectors produced by pass 4 Test12= 2.69D-14 1.33D-09 XBig12= 1.02D-05 2.68D-04. + 72 vectors produced by pass 5 Test12= 2.69D-14 1.33D-09 XBig12= 6.19D-08 2.10D-05. + 47 vectors produced by pass 6 Test12= 2.69D-14 1.33D-09 XBig12= 3.12D-10 1.70D-06. + 11 vectors produced by pass 7 Test12= 2.69D-14 1.33D-09 XBig12= 1.36D-12 8.58D-08. + 3 vectors produced by pass 8 Test12= 2.69D-14 1.33D-09 XBig12= 6.04D-15 6.18D-09. + 3 vectors produced by pass 9 Test12= 2.69D-14 1.33D-09 XBig12= 2.63D-15 3.96D-09. + 2 vectors produced by pass 10 Test12= 2.69D-14 1.33D-09 XBig12= 1.21D-15 2.60D-09. + InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 + Solved reduced A of dimension 498 with 75 vectors. + Isotropic polarizability for W= 0.000000 136.40 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.67251 -19.62010 -14.75222 -10.67275 -10.58197 + Alpha occ. eigenvalues -- -10.56157 -10.55761 -10.54207 -10.53227 -10.51694 + Alpha occ. eigenvalues -- -10.51061 -1.23969 -1.14440 -1.06499 -0.90873 + Alpha occ. eigenvalues -- -0.85752 -0.84653 -0.76415 -0.73789 -0.68471 + Alpha occ. eigenvalues -- -0.66843 -0.61983 -0.60079 -0.58054 -0.57806 + Alpha occ. eigenvalues -- -0.54189 -0.52910 -0.51060 -0.48475 -0.47991 + Alpha occ. eigenvalues -- -0.47343 -0.46230 -0.44768 -0.42608 -0.41118 + Alpha occ. eigenvalues -- -0.41065 -0.40848 -0.39919 -0.39790 -0.36748 + Alpha occ. eigenvalues -- -0.35022 -0.23554 + Alpha virt. eigenvalues -- 0.04588 0.06779 0.07155 0.08762 0.09799 + Alpha virt. eigenvalues -- 0.10675 0.11457 0.12331 0.13074 0.14367 + Alpha virt. eigenvalues -- 0.15623 0.15792 0.16234 0.16980 0.17583 + Alpha virt. eigenvalues -- 0.18593 0.19486 0.20220 0.20700 0.21262 + Alpha virt. eigenvalues -- 0.22612 0.24111 0.24582 0.25452 0.26927 + Alpha virt. eigenvalues -- 0.27105 0.28542 0.29085 0.29366 0.31702 + Alpha virt. eigenvalues -- 0.32230 0.33838 0.34266 0.35419 0.35625 + Alpha virt. eigenvalues -- 0.37109 0.37455 0.38811 0.39451 0.41556 + Alpha virt. eigenvalues -- 0.41706 0.41981 0.43389 0.43488 0.44256 + Alpha virt. eigenvalues -- 0.44619 0.45034 0.45956 0.46169 0.47267 + Alpha virt. eigenvalues -- 0.47636 0.48369 0.48571 0.49275 0.49733 + Alpha virt. eigenvalues -- 0.50852 0.51222 0.51860 0.52508 0.53104 + Alpha virt. eigenvalues -- 0.53200 0.54230 0.56447 0.57103 0.58997 + Alpha virt. eigenvalues -- 0.59618 0.60103 0.61881 0.62387 0.63519 + Alpha virt. eigenvalues -- 0.65188 0.67302 0.67839 0.68625 0.70280 + Alpha virt. eigenvalues -- 0.70352 0.71015 0.71811 0.73113 0.75001 + Alpha virt. eigenvalues -- 0.78244 0.79779 0.81612 0.82463 0.83795 + Alpha virt. eigenvalues -- 0.85220 0.85756 0.86533 0.86566 0.87654 + Alpha virt. eigenvalues -- 0.89166 0.90813 0.92532 0.93082 0.93347 + Alpha virt. eigenvalues -- 0.95041 0.97140 0.98001 0.98369 0.99584 + Alpha virt. eigenvalues -- 1.00273 1.02004 1.03191 1.04285 1.04651 + Alpha virt. eigenvalues -- 1.05719 1.06320 1.07327 1.08705 1.09389 + Alpha virt. eigenvalues -- 1.10560 1.10681 1.13565 1.14099 1.15575 + Alpha virt. eigenvalues -- 1.15985 1.16901 1.17245 1.18039 1.18968 + Alpha virt. eigenvalues -- 1.20058 1.20703 1.22174 1.23002 1.23646 + Alpha virt. eigenvalues -- 1.25801 1.27123 1.27654 1.29514 1.31290 + Alpha virt. eigenvalues -- 1.32601 1.34557 1.34809 1.35645 1.36997 + Alpha virt. eigenvalues -- 1.37929 1.40797 1.41229 1.41955 1.43209 + Alpha virt. eigenvalues -- 1.44514 1.46209 1.47495 1.48193 1.49383 + Alpha virt. eigenvalues -- 1.50489 1.51373 1.51446 1.52203 1.53520 + Alpha virt. eigenvalues -- 1.53628 1.54814 1.55734 1.56604 1.58652 + Alpha virt. eigenvalues -- 1.59122 1.60137 1.60508 1.61933 1.63309 + Alpha virt. eigenvalues -- 1.65172 1.66591 1.69033 1.69333 1.70490 + Alpha virt. eigenvalues -- 1.72103 1.73647 1.73793 1.75374 1.78658 + Alpha virt. eigenvalues -- 1.79735 1.80062 1.82886 1.85757 1.86065 + Alpha virt. eigenvalues -- 1.87965 1.89270 1.91177 1.91691 1.93912 + Alpha virt. eigenvalues -- 1.97807 1.98746 2.00046 2.03495 2.06744 + Alpha virt. eigenvalues -- 2.09049 2.10492 2.10827 2.12017 2.14742 + Alpha virt. eigenvalues -- 2.17294 2.18271 2.21248 2.22828 2.26272 + Alpha virt. eigenvalues -- 2.27679 2.29632 2.30334 2.33228 2.37970 + Alpha virt. eigenvalues -- 2.40049 2.41166 2.44339 2.46160 2.47464 + Alpha virt. eigenvalues -- 2.49436 2.51109 2.52693 2.55145 2.55794 + Alpha virt. eigenvalues -- 2.57831 2.61003 2.62477 2.63445 2.63723 + Alpha virt. eigenvalues -- 2.65040 2.65554 2.65787 2.68735 2.69709 + Alpha virt. eigenvalues -- 2.72146 2.74167 2.74339 2.75246 2.75782 + Alpha virt. eigenvalues -- 2.77678 2.79308 2.81387 2.82679 2.83995 + Alpha virt. eigenvalues -- 2.84649 2.85279 2.88566 2.89247 2.90081 + Alpha virt. eigenvalues -- 2.90791 2.91433 2.93033 2.93788 2.95643 + Alpha virt. eigenvalues -- 2.96055 2.97096 2.97944 2.99758 3.00447 + Alpha virt. eigenvalues -- 3.01992 3.02326 3.03443 3.04593 3.06127 + Alpha virt. eigenvalues -- 3.06331 3.07654 3.08158 3.08680 3.10519 + Alpha virt. eigenvalues -- 3.11436 3.13160 3.14080 3.15522 3.17202 + Alpha virt. eigenvalues -- 3.17666 3.19926 3.20261 3.21038 3.21544 + Alpha virt. eigenvalues -- 3.22848 3.23810 3.23998 3.26238 3.27008 + Alpha virt. eigenvalues -- 3.29336 3.30022 3.30538 3.31100 3.32675 + Alpha virt. eigenvalues -- 3.33316 3.34152 3.35967 3.37801 3.38917 + Alpha virt. eigenvalues -- 3.39285 3.39965 3.40987 3.41650 3.42540 + Alpha virt. eigenvalues -- 3.44860 3.45499 3.46431 3.47443 3.49856 + Alpha virt. eigenvalues -- 3.50298 3.51558 3.51914 3.54159 3.54455 + Alpha virt. eigenvalues -- 3.55385 3.55860 3.56466 3.58446 3.60018 + Alpha virt. eigenvalues -- 3.60366 3.62130 3.63395 3.63860 3.63995 + Alpha virt. eigenvalues -- 3.66252 3.66741 3.67987 3.68717 3.70093 + Alpha virt. eigenvalues -- 3.70633 3.73300 3.73797 3.76649 3.77719 + Alpha virt. eigenvalues -- 3.78495 3.78937 3.80631 3.82038 3.83469 + Alpha virt. eigenvalues -- 3.83965 3.85321 3.86228 3.86948 3.88909 + Alpha virt. eigenvalues -- 3.89550 3.90719 3.90960 3.92745 3.93325 + Alpha virt. eigenvalues -- 3.94660 3.95650 3.97206 3.98958 4.00063 + Alpha virt. eigenvalues -- 4.01601 4.03151 4.03585 4.03976 4.06065 + Alpha virt. eigenvalues -- 4.06439 4.07464 4.07969 4.08273 4.10948 + Alpha virt. eigenvalues -- 4.11635 4.11945 4.13663 4.14976 4.15847 + Alpha virt. eigenvalues -- 4.17381 4.18745 4.19824 4.21098 4.22231 + Alpha virt. eigenvalues -- 4.23329 4.23942 4.24956 4.27249 4.28911 + Alpha virt. eigenvalues -- 4.30790 4.31667 4.33176 4.35255 4.36763 + Alpha virt. eigenvalues -- 4.37957 4.38679 4.40805 4.41683 4.42950 + Alpha virt. eigenvalues -- 4.44892 4.48429 4.49885 4.51690 4.55590 + Alpha virt. eigenvalues -- 4.57286 4.57917 4.58894 4.60697 4.62463 + Alpha virt. eigenvalues -- 4.64473 4.64935 4.65947 4.68733 4.69252 + Alpha virt. eigenvalues -- 4.70595 4.72256 4.73977 4.75025 4.78385 + Alpha virt. eigenvalues -- 4.79380 4.79890 4.83665 4.85446 4.86910 + Alpha virt. eigenvalues -- 4.88161 4.88818 4.89654 4.91132 4.92863 + Alpha virt. eigenvalues -- 4.93944 4.96408 5.00543 5.03963 5.06924 + Alpha virt. eigenvalues -- 5.08122 5.10797 5.12373 5.14768 5.15482 + Alpha virt. eigenvalues -- 5.17821 5.19817 5.19901 5.21794 5.22685 + Alpha virt. eigenvalues -- 5.23512 5.26676 5.27664 5.29241 5.31414 + Alpha virt. eigenvalues -- 5.32403 5.33671 5.35822 5.36186 5.37562 + Alpha virt. eigenvalues -- 5.40002 5.41549 5.43428 5.43890 5.44937 + Alpha virt. eigenvalues -- 5.47586 5.49200 5.51551 5.52611 5.53411 + Alpha virt. eigenvalues -- 5.56003 5.56889 5.58134 5.59161 5.61081 + Alpha virt. eigenvalues -- 5.62976 5.64816 5.65798 5.67731 5.70694 + Alpha virt. eigenvalues -- 5.72379 5.79669 5.86663 5.97213 5.98497 + Alpha virt. eigenvalues -- 6.01205 6.05997 6.06515 6.20413 6.34237 + Alpha virt. eigenvalues -- 6.35295 6.38999 6.45721 6.46822 6.53828 + Alpha virt. eigenvalues -- 6.58713 6.67833 6.73861 6.83778 6.87959 + Alpha virt. eigenvalues -- 6.96382 7.10958 7.25945 7.37045 7.47576 + Alpha virt. eigenvalues -- 23.07921 23.23820 23.47829 23.52810 23.56381 + Alpha virt. eigenvalues -- 23.59066 23.62567 23.72905 33.46372 44.14277 + Alpha virt. eigenvalues -- 44.18691 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 H 0.539890 0.419533 -0.044223 -0.008086 0.015401 0.000893 + 2 C 0.419533 5.194925 0.583807 -0.097671 -0.005820 0.001568 + 3 C -0.044223 0.583807 4.875386 0.391678 -0.111634 0.003145 + 4 N -0.008086 -0.097671 0.391678 6.619937 0.257319 -0.049888 + 5 C 0.015401 -0.005820 -0.111634 0.257319 5.452478 0.241139 + 6 C 0.000893 0.001568 0.003145 -0.049888 0.241139 5.128284 + 7 C -0.000204 -0.000123 0.008160 -0.053343 -0.049621 0.206036 + 8 C -0.000248 0.003452 -0.065452 0.290558 -0.057980 -0.030870 + 9 H 0.000053 0.001454 0.000057 -0.059124 0.000073 -0.009080 + 10 H -0.003855 0.002691 -0.000285 -0.034399 0.443617 -0.015465 + 11 C -0.007940 0.016073 0.016811 -0.076884 0.168381 -0.036892 + 12 H 0.000011 0.000060 0.000376 0.001447 -0.051377 0.452501 + 13 H -0.000048 0.000001 -0.000359 0.003450 -0.030867 0.434155 + 14 H 0.000006 0.000036 -0.000277 0.006056 0.006830 -0.037507 + 15 H 0.000036 -0.000111 0.000310 0.001768 0.015944 -0.053067 + 16 H -0.000082 0.000510 -0.010376 -0.043936 0.003648 0.011341 + 17 O -0.003546 -0.003018 0.009869 0.011605 -0.108088 -0.000570 + 18 O 0.006591 -0.004782 0.000014 0.007687 -0.116598 -0.008308 + 19 H -0.000188 0.000257 -0.000031 -0.001214 0.018370 0.000095 + 20 H 0.003618 -0.035835 0.413293 -0.023016 0.011936 -0.000506 + 21 C -0.024919 0.279915 -0.057723 0.005936 -0.002766 -0.000025 + 22 H -0.001527 -0.049922 -0.005275 0.000046 0.000120 -0.000002 + 23 H 0.004370 -0.063739 0.006851 0.000238 0.000258 0.000004 + 24 H -0.002987 -0.053222 -0.001321 0.000115 -0.000092 -0.000001 + 7 8 9 10 11 12 + 1 H -0.000204 -0.000248 0.000053 -0.003855 -0.007940 0.000011 + 2 C -0.000123 0.003452 0.001454 0.002691 0.016073 0.000060 + 3 C 0.008160 -0.065452 0.000057 -0.000285 0.016811 0.000376 + 4 N -0.053343 0.290558 -0.059124 -0.034399 -0.076884 0.001447 + 5 C -0.049621 -0.057980 0.000073 0.443617 0.168381 -0.051377 + 6 C 0.206036 -0.030870 -0.009080 -0.015465 -0.036892 0.452501 + 7 C 5.143773 0.235593 -0.036128 0.009494 0.003769 -0.040242 + 8 C 0.235593 4.990633 0.429988 0.001160 -0.003889 -0.002254 + 9 H -0.036128 0.429988 0.594166 0.003068 -0.004135 0.000977 + 10 H 0.009494 0.001160 0.003068 0.506401 -0.089911 -0.008852 + 11 C 0.003769 -0.003889 -0.004135 -0.089911 4.661572 0.002535 + 12 H -0.040242 -0.002254 0.000977 -0.008852 0.002535 0.523472 + 13 H -0.044350 0.009828 -0.000291 0.002358 -0.003789 -0.013617 + 14 H 0.440040 -0.036780 -0.004641 0.000138 0.000317 -0.005741 + 15 H 0.445656 -0.050444 0.006946 0.000362 -0.006963 0.004788 + 16 H -0.022835 0.426441 -0.052124 -0.001226 0.004967 -0.000260 + 17 O -0.001224 0.005787 0.000232 0.004749 0.669875 -0.000318 + 18 O 0.002338 -0.000032 0.000039 0.010167 0.368678 -0.000553 + 19 H -0.000334 0.000028 -0.000007 -0.001814 -0.027528 0.000079 + 20 H 0.000660 -0.006606 -0.000259 -0.000296 -0.000232 0.000005 + 21 C 0.000089 -0.000419 -0.000033 -0.000015 0.000752 0.000001 + 22 H -0.000000 0.000016 0.000018 0.000238 -0.000668 0.000000 + 23 H 0.000002 0.000074 0.000006 -0.000027 -0.000029 0.000000 + 24 H -0.000005 0.000026 -0.000032 -0.000371 0.000352 -0.000001 + 13 14 15 16 17 18 + 1 H -0.000048 0.000006 0.000036 -0.000082 -0.003546 0.006591 + 2 C 0.000001 0.000036 -0.000111 0.000510 -0.003018 -0.004782 + 3 C -0.000359 -0.000277 0.000310 -0.010376 0.009869 0.000014 + 4 N 0.003450 0.006056 0.001768 -0.043936 0.011605 0.007687 + 5 C -0.030867 0.006830 0.015944 0.003648 -0.108088 -0.116598 + 6 C 0.434155 -0.037507 -0.053067 0.011341 -0.000570 -0.008308 + 7 C -0.044350 0.440040 0.445656 -0.022835 -0.001224 0.002338 + 8 C 0.009828 -0.036780 -0.050444 0.426441 0.005787 -0.000032 + 9 H -0.000291 -0.004641 0.006946 -0.052124 0.000232 0.000039 + 10 H 0.002358 0.000138 0.000362 -0.001226 0.004749 0.010167 + 11 C -0.003789 0.000317 -0.006963 0.004967 0.669875 0.368678 + 12 H -0.013617 -0.005741 0.004788 -0.000260 -0.000318 -0.000553 + 13 H 0.507888 -0.001373 -0.003483 -0.000177 -0.000679 0.005631 + 14 H -0.001373 0.518515 -0.013926 0.000453 0.000378 0.000007 + 15 H -0.003483 -0.013926 0.530468 -0.011516 0.004001 -0.000015 + 16 H -0.000177 0.000453 -0.011516 0.564585 -0.000663 -0.000037 + 17 O -0.000679 0.000378 0.004001 -0.000663 7.852778 -0.094258 + 18 O 0.005631 0.000007 -0.000015 -0.000037 -0.094258 7.847010 + 19 H -0.000299 -0.000008 -0.000026 0.000009 0.005332 0.311010 + 20 H 0.000024 -0.000029 0.000008 0.000340 -0.000081 -0.000002 + 21 C -0.000002 -0.000001 -0.000003 0.000022 0.000021 -0.000000 + 22 H -0.000000 0.000000 0.000001 -0.000041 0.000093 0.000009 + 23 H -0.000000 -0.000000 0.000000 -0.000011 -0.000004 0.000001 + 24 H 0.000000 -0.000000 -0.000000 0.000024 -0.000011 -0.000004 + 19 20 21 22 23 24 + 1 H -0.000188 0.003618 -0.024919 -0.001527 0.004370 -0.002987 + 2 C 0.000257 -0.035835 0.279915 -0.049922 -0.063739 -0.053222 + 3 C -0.000031 0.413293 -0.057723 -0.005275 0.006851 -0.001321 + 4 N -0.001214 -0.023016 0.005936 0.000046 0.000238 0.000115 + 5 C 0.018370 0.011936 -0.002766 0.000120 0.000258 -0.000092 + 6 C 0.000095 -0.000506 -0.000025 -0.000002 0.000004 -0.000001 + 7 C -0.000334 0.000660 0.000089 -0.000000 0.000002 -0.000005 + 8 C 0.000028 -0.006606 -0.000419 0.000016 0.000074 0.000026 + 9 H -0.000007 -0.000259 -0.000033 0.000018 0.000006 -0.000032 + 10 H -0.001814 -0.000296 -0.000015 0.000238 -0.000027 -0.000371 + 11 C -0.027528 -0.000232 0.000752 -0.000668 -0.000029 0.000352 + 12 H 0.000079 0.000005 0.000001 0.000000 0.000000 -0.000001 + 13 H -0.000299 0.000024 -0.000002 -0.000000 -0.000000 0.000000 + 14 H -0.000008 -0.000029 -0.000001 0.000000 -0.000000 -0.000000 + 15 H -0.000026 0.000008 -0.000003 0.000001 0.000000 -0.000000 + 16 H 0.000009 0.000340 0.000022 -0.000041 -0.000011 0.000024 + 17 O 0.005332 -0.000081 0.000021 0.000093 -0.000004 -0.000011 + 18 O 0.311010 -0.000002 -0.000000 0.000009 0.000001 -0.000004 + 19 H 0.430504 -0.000002 -0.000007 -0.000011 -0.000000 0.000003 + 20 H -0.000002 0.529422 -0.005320 0.000023 0.002306 0.000169 + 21 C -0.000007 -0.005320 4.889708 0.418864 0.432194 0.421816 + 22 H -0.000011 0.000023 0.418864 0.586502 -0.026079 -0.041057 + 23 H -0.000000 0.002306 0.432194 -0.026079 0.575824 -0.027737 + 24 H 0.000003 0.000169 0.421816 -0.041057 -0.027737 0.586876 + Mulliken charges: + 1 + 1 H 0.107452 + 2 C -0.190040 + 3 C -0.012802 + 4 N -0.150278 + 5 C -0.100671 + 6 C -0.236981 + 7 C -0.247200 + 8 C -0.138613 + 9 H 0.128777 + 10 H 0.172071 + 11 C 0.344777 + 12 H 0.136963 + 13 H 0.135998 + 14 H 0.127508 + 15 H 0.129265 + 16 H 0.130944 + 17 O -0.352261 + 18 O -0.334593 + 19 H 0.265783 + 20 H 0.110380 + 21 C -0.358086 + 22 H 0.118652 + 23 H 0.095496 + 24 H 0.117458 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 C -0.082589 + 3 C 0.097578 + 4 N -0.150278 + 5 C 0.071400 + 6 C 0.035981 + 7 C 0.009573 + 8 C 0.121108 + 11 C 0.344777 + 17 O -0.352261 + 18 O -0.068810 + 21 C -0.026480 + APT charges: + 1 + 1 H 0.033125 + 2 C -0.369584 + 3 C 0.728986 + 4 N -1.112577 + 5 C 0.294461 + 6 C 0.111004 + 7 C 0.058026 + 8 C 0.524699 + 9 H -0.101062 + 10 H -0.023689 + 11 C 1.293250 + 12 H -0.021426 + 13 H -0.001481 + 14 H -0.009439 + 15 H -0.010849 + 16 H -0.047527 + 17 O -0.894248 + 18 O -0.874085 + 19 H 0.368417 + 20 H 0.045383 + 21 C 0.128544 + 22 H -0.048603 + 23 H -0.021199 + 24 H -0.050127 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 2 C -0.336459 + 3 C 0.774370 + 4 N -1.112577 + 5 C 0.270772 + 6 C 0.088097 + 7 C 0.037738 + 8 C 0.376110 + 11 C 1.293250 + 17 O -0.894248 + 18 O -0.505668 + 21 C 0.008615 + Electronic spatial extent (au): = 1891.8644 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -2.1901 Y= -0.6963 Z= -1.5973 Tot= 2.7987 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -64.1396 YY= -57.0969 ZZ= -72.3685 + XY= 0.3183 XZ= 1.7845 YZ= -1.7714 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.3954 YY= 7.4381 ZZ= -7.8335 + XY= 0.3183 XZ= 1.7845 YZ= -1.7714 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -20.4272 YYY= 38.0391 ZZZ= -5.7974 XYY= -10.9198 + XXY= 2.5111 XXZ= 1.6318 XZZ= -4.0271 YZZ= -4.5143 + YYZ= 9.9664 XYZ= -4.4977 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1488.9049 YYYY= -632.3645 ZZZZ= -258.0139 XXXY= -5.2080 + XXXZ= 5.2203 YYYX= -38.1409 YYYZ= 24.4663 ZZZX= 5.1194 + ZZZY= -9.5609 XXYY= -361.1030 XXZZ= -294.3432 YYZZ= -185.4085 + XXYZ= -1.0286 YYXZ= -0.5189 ZZXY= 5.7549 + N-N= 6.480945252975D+02 E-N=-2.504024017783D+03 KE= 5.153624479473D+02 + Exact polarizability: 156.994 13.539 137.281 -0.252 -6.809 114.934 + Approx polarizability: 133.147 11.018 128.873 -0.624 -6.927 119.102 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18824 LenP2D= 39718. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -24.3661 -9.4349 -0.0005 0.0004 0.0007 10.2363 + Low frequencies --- 19.3205 61.3452 78.9802 + Diagonal vibrational polarizability: + 40.8974353 365.3704470 392.2635496 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 14.7084 61.2245 78.9703 + Red. masses -- 3.7974 4.0403 5.8675 + Frc consts -- 0.0005 0.0089 0.0216 + IR Inten -- 5.8270 0.9563 2.7050 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.01 -0.01 0.07 -0.11 0.03 -0.04 -0.01 -0.01 0.02 + 2 6 0.02 -0.04 0.01 -0.08 0.06 -0.00 -0.03 0.00 0.05 + 3 6 0.01 -0.01 0.07 -0.03 0.02 -0.01 -0.03 -0.02 -0.02 + 4 7 -0.01 0.07 0.24 -0.03 -0.03 -0.02 -0.03 -0.04 -0.09 + 5 6 0.01 0.02 0.11 -0.06 -0.03 0.00 -0.04 -0.01 -0.03 + 6 6 0.02 0.01 0.04 -0.09 0.01 0.14 -0.08 0.04 0.09 + 7 6 0.02 -0.13 -0.09 0.01 -0.08 0.08 0.00 -0.00 0.05 + 8 6 0.02 -0.11 -0.18 -0.00 -0.10 -0.13 -0.02 -0.06 -0.15 + 9 1 0.09 0.11 -0.45 -0.06 0.01 -0.27 -0.12 0.02 -0.26 + 10 1 0.07 -0.04 0.11 -0.13 -0.07 -0.04 -0.11 -0.02 -0.07 + 11 6 -0.02 0.08 0.02 0.06 -0.01 -0.03 0.08 0.00 -0.04 + 12 1 0.03 0.12 -0.02 -0.23 0.08 0.11 -0.19 0.09 0.07 + 13 1 0.01 -0.01 0.12 -0.07 0.02 0.29 -0.04 0.07 0.20 + 14 1 0.02 -0.11 -0.18 -0.03 -0.05 0.10 -0.06 0.04 0.11 + 15 1 0.02 -0.25 -0.02 0.12 -0.15 0.14 0.14 -0.04 0.10 + 16 1 -0.03 -0.41 -0.28 0.08 -0.26 -0.21 0.06 -0.19 -0.22 + 17 8 -0.02 0.18 0.02 -0.07 0.00 -0.02 0.41 0.05 -0.06 + 18 8 -0.06 0.02 -0.07 0.32 0.00 -0.06 -0.23 -0.04 -0.04 + 19 1 -0.09 0.07 -0.13 0.39 0.02 -0.08 -0.13 -0.02 -0.06 + 20 1 0.01 -0.04 0.01 -0.00 0.04 0.01 -0.04 -0.01 0.00 + 21 6 0.03 -0.09 -0.10 -0.08 0.15 0.06 -0.05 0.06 0.23 + 22 1 0.10 -0.14 -0.08 -0.16 0.18 0.07 -0.17 0.05 0.30 + 23 1 0.03 -0.13 -0.17 -0.04 0.17 0.08 -0.06 0.05 0.23 + 24 1 -0.04 -0.06 -0.13 -0.04 0.18 0.09 0.07 0.11 0.30 + 4 5 6 + A A A + Frequencies -- 134.4930 143.9311 195.3868 + Red. masses -- 3.1480 1.3431 2.6317 + Frc consts -- 0.0335 0.0164 0.0592 + IR Inten -- 0.1357 0.5861 0.2428 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.17 -0.08 -0.14 0.08 -0.15 -0.36 -0.09 -0.10 -0.01 + 2 6 -0.10 0.00 -0.03 0.04 -0.05 -0.12 -0.01 -0.06 -0.00 + 3 6 -0.03 -0.01 0.11 -0.00 0.04 0.04 0.03 -0.10 0.03 + 4 7 -0.04 -0.03 0.11 0.01 0.02 -0.01 0.03 -0.06 0.04 + 5 6 0.03 -0.04 0.04 -0.01 0.01 -0.01 0.11 -0.03 0.00 + 6 6 0.05 -0.01 -0.11 -0.01 0.01 0.02 0.08 0.08 0.00 + 7 6 -0.09 -0.02 -0.14 0.02 -0.01 0.01 0.02 0.19 0.09 + 8 6 -0.08 -0.01 0.06 0.02 0.00 -0.04 -0.08 -0.03 -0.10 + 9 1 0.01 -0.05 0.12 0.01 0.03 -0.07 -0.26 0.09 -0.26 + 10 1 0.12 -0.06 0.07 -0.04 0.02 -0.02 0.15 -0.04 0.02 + 11 6 0.07 -0.03 0.03 -0.01 0.00 0.00 0.02 -0.04 0.00 + 12 1 0.15 0.01 -0.13 -0.03 0.02 0.01 0.05 -0.01 0.05 + 13 1 0.06 0.00 -0.18 -0.01 0.01 0.04 0.14 0.14 -0.08 + 14 1 -0.05 -0.03 -0.26 0.01 -0.00 0.02 -0.13 0.32 0.26 + 15 1 -0.23 -0.03 -0.17 0.04 -0.02 0.02 0.27 0.29 0.09 + 16 1 -0.21 0.04 0.11 0.04 -0.04 -0.06 -0.05 -0.24 -0.18 + 17 8 0.16 -0.01 0.03 -0.03 -0.02 0.00 -0.10 -0.03 0.01 + 18 8 0.06 -0.03 0.03 -0.02 0.01 0.03 -0.06 -0.06 -0.02 + 19 1 0.13 -0.02 0.02 -0.04 0.00 0.04 -0.21 -0.06 -0.03 + 20 1 0.00 0.05 0.20 -0.03 0.13 0.25 0.04 -0.09 0.04 + 21 6 -0.08 0.17 -0.10 0.02 -0.03 0.04 0.00 0.11 -0.04 + 22 1 -0.11 0.36 -0.30 -0.00 0.26 -0.29 -0.08 0.17 -0.06 + 23 1 0.04 0.30 0.11 -0.07 0.17 0.52 0.15 0.15 -0.04 + 24 1 -0.15 0.01 -0.15 0.10 -0.49 0.05 -0.04 0.18 -0.06 + 7 8 9 + A A A + Frequencies -- 203.5976 250.3095 282.8172 + Red. masses -- 1.6843 2.9452 2.1445 + Frc consts -- 0.0411 0.1087 0.1011 + IR Inten -- 2.5413 0.4049 1.1152 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.03 0.17 0.37 -0.05 -0.02 0.13 0.03 -0.07 -0.10 + 2 6 -0.02 0.09 0.20 0.01 -0.07 -0.02 0.03 -0.00 0.04 + 3 6 -0.00 0.01 0.01 0.04 -0.14 -0.16 0.01 0.04 0.12 + 4 7 0.00 -0.01 -0.04 0.03 -0.09 -0.11 0.02 -0.00 -0.01 + 5 6 -0.00 -0.00 -0.02 0.04 0.01 0.08 0.04 -0.01 -0.04 + 6 6 -0.01 0.00 0.01 0.02 0.09 0.06 -0.05 0.16 0.11 + 7 6 0.01 0.01 0.02 -0.02 -0.05 -0.07 -0.03 -0.03 -0.06 + 8 6 -0.00 -0.01 -0.03 0.00 -0.01 0.07 0.00 0.02 0.03 + 9 1 -0.03 0.00 -0.04 0.05 -0.14 0.24 0.07 -0.03 0.10 + 10 1 -0.01 0.00 -0.02 0.02 0.07 0.09 -0.00 -0.06 -0.07 + 11 6 0.00 -0.01 -0.02 0.01 0.03 0.07 0.04 -0.04 -0.05 + 12 1 -0.04 0.00 0.01 -0.04 0.24 -0.01 -0.32 0.40 0.02 + 13 1 -0.00 0.01 0.02 0.05 0.12 0.21 0.06 0.25 0.43 + 14 1 -0.01 0.02 0.05 0.04 -0.07 -0.24 0.04 -0.06 -0.26 + 15 1 0.05 0.02 0.02 -0.18 -0.16 -0.04 -0.19 -0.21 0.00 + 16 1 0.02 -0.02 -0.04 -0.05 0.18 0.15 -0.05 0.11 0.07 + 17 8 0.01 -0.02 -0.02 -0.07 0.16 0.08 -0.03 -0.10 -0.05 + 18 8 -0.00 -0.01 -0.01 -0.02 -0.05 -0.06 -0.04 -0.03 -0.03 + 19 1 0.01 -0.01 -0.01 -0.13 0.02 -0.14 -0.16 -0.05 -0.02 + 20 1 0.01 -0.07 -0.16 0.05 -0.21 -0.31 -0.01 0.09 0.24 + 21 6 0.01 -0.03 -0.07 0.01 0.06 0.04 0.05 0.01 -0.04 + 22 1 0.27 0.18 -0.47 -0.10 0.26 -0.13 0.08 -0.06 0.02 + 23 1 -0.03 0.11 0.25 0.06 0.20 0.30 0.11 -0.04 -0.19 + 24 1 -0.19 -0.49 -0.23 0.05 -0.12 0.05 -0.03 0.14 -0.08 + 10 11 12 + A A A + Frequencies -- 338.1536 352.3741 389.3152 + Red. masses -- 3.9746 3.2898 4.5251 + Frc consts -- 0.2678 0.2407 0.4041 + IR Inten -- 1.6555 2.7863 3.5350 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.05 -0.07 0.31 -0.02 0.29 0.17 0.26 0.09 0.10 + 2 6 0.05 -0.16 0.04 -0.06 0.15 -0.11 0.21 0.01 -0.00 + 3 6 0.02 -0.18 -0.10 0.01 0.05 -0.19 0.06 0.07 -0.08 + 4 7 -0.02 0.08 0.15 0.00 0.06 0.21 -0.02 0.08 0.08 + 5 6 -0.02 0.01 -0.06 0.07 -0.03 0.02 -0.14 -0.01 0.05 + 6 6 -0.04 -0.03 0.03 0.05 0.08 0.03 -0.15 -0.01 -0.04 + 7 6 -0.02 -0.05 0.02 0.01 0.03 -0.01 -0.15 0.05 -0.01 + 8 6 0.00 0.02 0.04 0.00 0.01 0.05 -0.11 0.07 -0.03 + 9 1 0.06 0.06 -0.01 0.05 0.07 -0.02 -0.14 0.14 -0.12 + 10 1 -0.02 -0.14 -0.10 0.16 -0.13 0.03 -0.13 0.05 0.07 + 11 6 -0.02 0.07 -0.13 0.04 -0.05 -0.03 -0.08 -0.09 0.07 + 12 1 -0.09 -0.03 0.03 -0.03 0.14 0.00 -0.08 -0.05 -0.03 + 13 1 -0.05 -0.04 0.07 0.10 0.13 0.10 -0.14 0.00 -0.12 + 14 1 0.03 -0.09 -0.03 0.01 0.04 -0.08 -0.12 0.01 0.02 + 15 1 -0.08 -0.09 0.03 -0.04 -0.00 -0.00 -0.16 0.08 -0.03 + 16 1 -0.02 -0.03 0.03 -0.07 -0.07 0.04 -0.16 -0.05 -0.06 + 17 8 0.01 -0.11 -0.14 -0.00 -0.12 -0.03 0.04 -0.03 0.06 + 18 8 -0.02 0.21 0.08 -0.00 -0.07 -0.04 0.04 -0.18 -0.07 + 19 1 0.05 0.07 0.25 -0.10 -0.06 -0.06 0.25 -0.04 -0.22 + 20 1 -0.06 -0.32 -0.31 0.16 0.00 -0.42 0.01 0.01 -0.16 + 21 6 0.08 0.10 0.02 -0.11 -0.06 0.07 0.27 0.07 0.02 + 22 1 -0.12 0.30 -0.10 -0.09 -0.08 0.08 0.18 0.14 -0.02 + 23 1 0.30 0.23 0.18 -0.39 -0.06 0.23 0.35 0.12 0.07 + 24 1 0.06 0.09 0.01 0.11 -0.27 0.18 0.26 0.08 0.02 + 13 14 15 + A A A + Frequencies -- 490.3840 559.0461 595.8633 + Red. masses -- 4.0862 1.4133 1.5641 + Frc consts -- 0.5789 0.2603 0.3272 + IR Inten -- 24.4032 72.3685 55.7094 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.16 -0.17 0.11 -0.01 0.01 0.00 -0.02 -0.02 -0.03 + 2 6 -0.08 -0.16 0.05 -0.00 0.01 -0.01 -0.01 0.01 -0.00 + 3 6 -0.09 -0.10 0.03 0.02 -0.01 0.01 0.01 -0.01 0.01 + 4 7 -0.02 0.19 0.01 0.01 -0.04 0.03 0.02 0.01 -0.05 + 5 6 -0.05 0.12 -0.01 -0.02 -0.05 -0.01 0.05 0.05 0.03 + 6 6 -0.01 0.04 -0.03 -0.03 0.04 -0.05 0.09 -0.01 0.09 + 7 6 0.16 0.02 -0.02 0.06 0.03 -0.04 -0.07 -0.02 0.05 + 8 6 0.18 0.16 -0.03 0.03 -0.05 0.02 -0.04 0.04 -0.02 + 9 1 0.30 0.14 -0.01 0.07 -0.09 0.08 -0.13 0.09 -0.09 + 10 1 -0.05 0.21 0.02 0.06 -0.04 0.03 -0.01 0.06 0.01 + 11 6 -0.05 -0.04 0.07 -0.08 -0.02 -0.01 -0.01 0.03 -0.00 + 12 1 -0.00 0.07 -0.05 -0.22 0.19 -0.11 0.26 -0.16 0.15 + 13 1 -0.08 -0.03 0.04 0.03 0.10 0.19 0.06 -0.03 -0.17 + 14 1 0.20 -0.05 0.08 -0.02 0.09 0.13 0.04 -0.06 -0.26 + 15 1 0.19 0.04 -0.03 0.22 0.14 -0.07 -0.30 -0.21 0.10 + 16 1 0.22 0.21 -0.02 -0.06 0.02 0.07 0.06 -0.05 -0.08 + 17 8 0.03 -0.09 0.06 -0.00 0.04 -0.01 -0.01 -0.06 -0.01 + 18 8 0.02 -0.15 -0.10 -0.05 0.00 0.03 -0.06 0.01 -0.04 + 19 1 0.17 0.04 -0.31 0.83 0.05 0.07 0.71 0.14 -0.12 + 20 1 -0.27 -0.19 0.00 0.06 0.01 0.00 0.01 0.00 0.02 + 21 6 -0.11 0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 + 22 1 -0.20 0.09 -0.05 0.00 -0.01 0.01 0.00 -0.02 0.00 + 23 1 0.07 0.06 0.00 -0.03 -0.01 0.00 -0.04 -0.01 -0.01 + 24 1 -0.17 0.08 -0.04 0.01 -0.02 0.01 -0.01 -0.01 -0.00 + 16 17 18 + A A A + Frequencies -- 655.0419 708.8530 770.1647 + Red. masses -- 3.5774 4.3021 4.0863 + Frc consts -- 0.9044 1.2736 1.4281 + IR Inten -- 42.2173 15.4676 32.0856 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.10 -0.02 0.04 -0.26 -0.06 -0.02 -0.03 -0.13 -0.28 + 2 6 -0.02 -0.01 0.01 -0.02 0.04 -0.02 -0.01 0.04 0.04 + 3 6 0.06 -0.05 0.01 0.26 -0.13 0.09 0.07 -0.06 -0.03 + 4 7 0.08 0.08 0.02 0.21 -0.06 -0.01 0.04 0.01 0.04 + 5 6 0.05 -0.09 -0.15 -0.06 -0.04 0.10 0.04 0.00 -0.04 + 6 6 -0.06 -0.05 0.00 -0.12 -0.02 -0.03 -0.18 -0.09 -0.07 + 7 6 -0.07 0.01 0.04 -0.06 0.05 -0.02 -0.05 -0.04 -0.03 + 8 6 0.03 0.19 -0.05 0.02 0.11 -0.04 -0.01 0.05 -0.01 + 9 1 -0.08 0.28 -0.18 -0.13 0.14 -0.09 0.03 0.03 0.01 + 10 1 -0.01 -0.10 -0.18 -0.14 0.09 0.11 -0.03 -0.14 -0.12 + 11 6 0.06 -0.13 -0.05 -0.21 0.04 0.03 0.37 0.11 0.07 + 12 1 -0.19 -0.12 0.05 -0.16 0.03 -0.05 -0.19 0.01 -0.13 + 13 1 0.05 0.06 -0.03 -0.05 0.04 0.03 -0.21 -0.11 0.04 + 14 1 0.16 -0.20 -0.16 0.07 -0.10 0.02 -0.05 -0.14 0.35 + 15 1 -0.35 -0.12 0.05 -0.16 0.07 -0.06 0.13 0.19 -0.11 + 16 1 0.12 0.00 -0.14 -0.07 -0.04 -0.06 -0.08 0.06 0.01 + 17 8 -0.04 0.19 -0.03 0.07 -0.07 0.01 -0.09 -0.06 0.11 + 18 8 0.00 -0.11 0.15 0.06 0.09 -0.07 -0.10 0.04 -0.06 + 19 1 0.15 -0.32 0.40 -0.32 0.13 -0.15 0.26 0.27 -0.29 + 20 1 0.03 -0.06 0.00 0.36 -0.08 0.10 0.09 -0.00 0.07 + 21 6 -0.06 -0.01 -0.00 -0.11 -0.00 -0.01 -0.02 0.01 0.01 + 22 1 -0.05 -0.02 0.01 -0.00 -0.12 0.06 0.11 -0.06 0.01 + 23 1 -0.11 -0.02 -0.00 -0.37 -0.07 -0.01 -0.09 -0.03 -0.04 + 24 1 -0.04 -0.03 0.01 -0.00 -0.13 0.04 -0.06 -0.04 -0.02 + 19 20 21 + A A A + Frequencies -- 799.4992 833.9292 891.4214 + Red. masses -- 1.6312 2.2147 1.9766 + Frc consts -- 0.6143 0.9075 0.9254 + IR Inten -- 34.8755 6.4307 0.7564 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.07 0.34 0.78 -0.06 0.02 0.09 0.06 0.04 0.05 + 2 6 0.01 -0.05 -0.13 0.00 -0.00 -0.02 -0.01 -0.01 -0.00 + 3 6 -0.01 0.06 0.15 0.05 -0.01 0.04 -0.04 0.02 -0.00 + 4 7 0.01 -0.01 -0.04 0.03 -0.01 -0.01 -0.02 -0.09 0.01 + 5 6 0.03 0.00 -0.03 -0.09 0.05 0.17 -0.07 -0.05 0.05 + 6 6 -0.02 -0.02 -0.01 -0.07 0.06 0.07 -0.10 0.10 -0.09 + 7 6 -0.02 -0.02 0.01 0.00 0.03 -0.07 0.10 0.08 0.04 + 8 6 -0.01 0.00 -0.01 0.03 -0.01 -0.05 0.10 -0.03 0.07 + 9 1 -0.01 -0.00 -0.00 0.22 -0.14 0.13 -0.22 0.13 -0.16 + 10 1 0.06 -0.00 -0.02 -0.29 0.01 0.07 0.06 -0.12 0.09 + 11 6 0.04 0.02 0.02 0.11 -0.04 -0.08 0.06 0.01 0.00 + 12 1 -0.07 0.00 -0.02 0.47 -0.11 0.11 0.04 -0.09 -0.01 + 13 1 -0.01 -0.01 0.04 -0.25 -0.10 -0.35 -0.14 0.07 -0.30 + 14 1 -0.02 -0.03 0.06 -0.10 0.12 0.04 0.40 -0.17 -0.31 + 15 1 0.02 0.02 -0.00 0.22 -0.01 0.00 -0.38 -0.13 0.05 + 16 1 0.00 0.01 -0.01 -0.18 0.20 0.08 0.26 -0.34 -0.08 + 17 8 -0.01 -0.01 0.03 -0.04 0.01 -0.10 -0.01 -0.01 0.00 + 18 8 -0.01 0.01 -0.01 -0.02 -0.05 0.04 -0.01 0.03 -0.01 + 19 1 0.03 0.06 -0.07 0.07 -0.21 0.24 0.00 0.02 -0.00 + 20 1 0.03 -0.09 -0.20 0.06 -0.05 -0.05 0.00 0.04 -0.00 + 21 6 0.00 -0.01 -0.03 -0.01 0.00 -0.01 0.01 -0.01 0.00 + 22 1 -0.24 0.05 0.03 -0.03 -0.02 0.02 -0.03 0.03 -0.02 + 23 1 -0.02 0.04 0.10 -0.07 -0.01 0.01 0.10 0.01 0.01 + 24 1 0.23 -0.00 0.11 0.04 -0.02 0.02 -0.02 0.04 -0.01 + 22 23 24 + A A A + Frequencies -- 907.0718 940.8916 949.8119 + Red. masses -- 1.9040 2.0184 2.1251 + Frc consts -- 0.9230 1.0528 1.1295 + IR Inten -- 7.5545 12.1076 6.0442 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.12 0.02 -0.02 -0.21 -0.04 0.02 -0.29 -0.09 -0.03 + 2 6 0.00 -0.01 0.00 -0.03 0.02 -0.01 -0.03 0.02 -0.01 + 3 6 -0.05 0.04 -0.02 0.00 -0.04 0.02 0.02 -0.06 0.04 + 4 7 -0.00 -0.02 -0.05 -0.02 -0.01 0.01 -0.02 0.03 -0.02 + 5 6 0.01 -0.03 0.19 -0.07 0.05 -0.05 0.02 0.16 -0.01 + 6 6 0.05 -0.08 -0.02 0.04 -0.09 0.08 -0.01 0.07 -0.10 + 7 6 0.01 -0.04 -0.02 0.17 0.08 -0.08 -0.05 -0.10 0.09 + 8 6 -0.03 0.12 0.02 -0.11 0.02 0.03 -0.01 -0.08 0.08 + 9 1 -0.25 0.25 -0.16 -0.29 0.07 -0.05 -0.12 0.04 -0.07 + 10 1 0.01 -0.01 0.19 -0.20 0.02 -0.12 0.09 0.25 0.05 + 11 6 0.03 -0.01 -0.04 0.03 0.01 0.00 -0.00 -0.01 -0.03 + 12 1 0.01 0.36 -0.24 -0.03 -0.05 0.06 0.09 0.25 -0.20 + 13 1 0.09 -0.07 0.39 -0.19 -0.33 0.34 -0.08 0.01 -0.02 + 14 1 0.11 -0.21 0.25 0.24 0.08 -0.34 -0.06 -0.13 0.23 + 15 1 -0.05 0.30 -0.21 -0.09 0.04 -0.12 -0.06 0.07 -0.00 + 16 1 0.10 -0.11 -0.10 -0.24 -0.11 0.02 0.28 -0.23 -0.05 + 17 8 -0.01 -0.01 -0.06 -0.01 0.01 0.01 -0.00 0.01 -0.04 + 18 8 -0.01 0.00 0.00 -0.00 -0.02 0.01 0.01 -0.06 0.02 + 19 1 0.03 -0.10 0.13 -0.01 0.00 -0.02 0.02 -0.10 0.07 + 20 1 -0.06 0.03 -0.04 -0.01 -0.06 -0.00 -0.03 -0.11 -0.00 + 21 6 -0.01 -0.02 0.01 0.06 0.04 -0.01 0.06 0.07 -0.02 + 22 1 -0.07 0.06 -0.04 0.18 -0.11 0.10 0.25 -0.16 0.14 + 23 1 0.15 0.02 0.01 -0.23 -0.04 -0.00 -0.36 -0.05 -0.01 + 24 1 -0.07 0.07 -0.03 0.22 -0.13 0.06 0.27 -0.19 0.08 + 25 26 27 + A A A + Frequencies -- 972.8140 981.2834 998.4505 + Red. masses -- 2.0994 1.1634 1.8116 + Frc consts -- 1.1706 0.6601 1.0640 + IR Inten -- 11.5572 57.6670 3.9538 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.32 0.05 -0.01 -0.03 0.20 0.43 0.10 -0.01 -0.15 + 2 6 0.08 -0.02 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.00 + 3 6 0.10 0.04 -0.00 0.01 -0.05 -0.10 -0.01 0.01 0.01 + 4 7 0.05 0.03 0.01 -0.00 -0.00 0.01 -0.02 -0.04 0.01 + 5 6 -0.01 0.15 -0.06 0.02 0.02 0.01 0.13 0.06 0.01 + 6 6 -0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.10 0.03 -0.02 + 7 6 0.02 -0.00 -0.00 0.01 -0.01 0.00 0.10 -0.06 0.03 + 8 6 -0.05 -0.10 0.08 -0.02 0.01 -0.00 -0.11 0.06 -0.05 + 9 1 -0.19 -0.01 -0.04 -0.01 0.01 0.00 -0.09 -0.05 0.10 + 10 1 -0.07 0.23 -0.06 0.06 0.02 0.03 0.41 0.06 0.14 + 11 6 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.05 -0.01 -0.01 + 12 1 0.01 0.06 -0.04 0.03 -0.00 0.00 -0.00 -0.14 0.06 + 13 1 -0.23 -0.22 0.14 -0.06 -0.03 -0.01 -0.23 -0.08 -0.13 + 14 1 -0.06 0.10 -0.09 0.03 -0.04 0.04 0.32 -0.33 0.15 + 15 1 -0.09 0.08 -0.07 0.03 -0.02 0.01 0.16 -0.25 0.15 + 16 1 -0.01 -0.26 0.02 -0.06 0.00 0.01 -0.39 0.18 0.07 + 17 8 -0.00 0.01 -0.02 -0.00 0.00 -0.01 0.01 0.00 -0.02 + 18 8 0.00 -0.05 0.02 0.00 -0.00 0.00 0.01 -0.01 0.00 + 19 1 0.01 -0.04 0.01 0.01 -0.01 0.01 0.01 -0.03 0.03 + 20 1 0.21 0.07 -0.04 -0.07 0.35 0.77 0.07 -0.04 -0.16 + 21 6 -0.14 -0.07 0.01 -0.00 0.01 0.01 0.01 -0.01 0.01 + 22 1 -0.34 0.17 -0.15 0.07 0.00 -0.03 -0.02 0.02 -0.02 + 23 1 0.27 0.05 0.01 0.01 -0.02 -0.05 0.08 0.01 0.01 + 24 1 -0.35 0.19 -0.08 -0.06 -0.03 -0.03 -0.02 0.03 -0.01 + 28 29 30 + A A A + Frequencies -- 1057.4259 1069.5462 1116.6044 + Red. masses -- 1.7210 1.4246 1.9242 + Frc consts -- 1.1338 0.9602 1.4135 + IR Inten -- 11.5910 0.1024 4.4317 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.02 -0.01 -0.02 -0.01 0.05 0.12 -0.10 0.06 -0.04 + 2 6 -0.03 -0.00 -0.01 0.01 -0.05 -0.11 -0.11 0.05 -0.04 + 3 6 -0.05 0.00 -0.00 0.00 0.01 0.03 -0.02 -0.02 0.01 + 4 7 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.05 0.01 + 5 6 0.13 0.04 0.06 -0.01 -0.00 -0.01 0.06 -0.01 -0.09 + 6 6 -0.10 -0.08 0.03 0.01 0.01 -0.00 -0.03 0.06 0.10 + 7 6 -0.06 0.09 -0.04 0.01 -0.01 0.01 -0.03 -0.04 -0.09 + 8 6 0.08 -0.03 -0.01 -0.01 0.00 -0.00 0.04 0.05 0.07 + 9 1 0.15 -0.02 -0.01 -0.02 -0.01 0.01 -0.01 0.22 -0.15 + 10 1 0.43 0.06 0.20 -0.04 -0.01 -0.02 -0.14 -0.18 -0.23 + 11 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.01 + 12 1 -0.23 -0.18 0.09 0.01 0.02 -0.01 0.42 0.08 0.05 + 13 1 -0.31 -0.29 0.21 0.04 0.03 -0.01 -0.27 -0.15 -0.15 + 14 1 -0.22 0.32 -0.26 0.03 -0.03 0.02 -0.10 -0.05 0.25 + 15 1 -0.17 0.11 -0.07 0.01 -0.01 0.01 0.12 0.22 -0.20 + 16 1 0.25 0.01 -0.03 -0.02 0.01 0.00 0.12 -0.23 -0.05 + 17 8 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.01 0.01 0.02 + 18 8 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 + 19 1 0.02 -0.05 0.06 -0.00 0.01 -0.01 -0.00 0.06 -0.07 + 20 1 -0.07 -0.01 -0.02 0.03 -0.08 -0.18 0.14 0.02 -0.03 + 21 6 0.02 0.02 0.02 -0.02 0.06 0.14 0.07 -0.06 0.04 + 22 1 0.13 -0.02 0.00 0.62 -0.04 -0.13 0.03 0.06 -0.07 + 23 1 -0.00 -0.02 -0.03 0.02 -0.12 -0.27 0.37 0.02 0.02 + 24 1 -0.02 -0.04 -0.02 -0.59 -0.12 -0.22 -0.01 0.08 -0.00 + 31 32 33 + A A A + Frequencies -- 1131.6094 1172.9293 1180.6427 + Red. masses -- 2.2397 2.4938 1.2672 + Frc consts -- 1.6898 2.0215 1.0407 + IR Inten -- 25.8842 389.7293 44.2671 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.15 -0.11 0.04 0.04 -0.01 -0.00 0.11 0.02 0.02 + 2 6 0.17 -0.09 0.06 0.02 -0.01 0.01 0.04 -0.01 0.01 + 3 6 -0.03 0.07 -0.03 -0.02 0.01 -0.01 0.01 0.00 0.00 + 4 7 0.00 0.02 -0.04 0.01 -0.03 -0.02 -0.04 -0.03 0.05 + 5 6 0.07 -0.08 -0.01 -0.00 0.01 0.03 0.01 -0.02 -0.03 + 6 6 -0.05 0.04 0.07 0.00 -0.02 0.01 0.01 0.02 0.01 + 7 6 0.01 -0.03 -0.08 -0.02 0.02 -0.03 -0.01 0.01 0.03 + 8 6 -0.02 0.00 0.09 0.03 0.01 0.01 0.01 -0.00 -0.10 + 9 1 0.01 0.21 -0.16 0.08 0.07 -0.06 -0.28 -0.30 0.23 + 10 1 0.08 -0.20 -0.05 0.06 -0.31 -0.04 -0.02 -0.21 -0.10 + 11 6 -0.03 -0.03 0.01 -0.03 0.20 -0.04 -0.03 0.01 0.00 + 12 1 0.23 -0.03 0.08 -0.14 -0.11 0.06 0.28 0.21 -0.10 + 13 1 -0.16 -0.05 -0.15 0.12 0.10 -0.05 -0.22 -0.20 0.09 + 14 1 -0.04 -0.03 0.14 0.05 -0.08 0.06 0.10 -0.10 0.03 + 15 1 0.14 0.08 -0.10 0.03 -0.01 -0.00 -0.21 0.19 -0.11 + 16 1 -0.05 -0.28 -0.01 -0.14 -0.12 0.02 0.37 0.39 -0.05 + 17 8 0.01 0.00 0.03 -0.00 0.00 -0.10 0.00 0.00 0.00 + 18 8 0.00 0.03 -0.02 0.02 -0.15 0.17 0.00 -0.01 0.02 + 19 1 0.01 -0.01 0.03 -0.08 0.50 -0.63 -0.01 0.08 -0.10 + 20 1 -0.31 -0.05 -0.03 -0.01 0.01 -0.00 0.08 0.03 0.01 + 21 6 -0.10 0.10 -0.05 -0.01 0.01 -0.01 -0.02 0.02 -0.01 + 22 1 0.02 -0.10 0.11 0.00 -0.01 0.02 -0.02 -0.01 0.02 + 23 1 -0.58 -0.03 -0.06 -0.06 0.00 -0.00 -0.13 -0.01 -0.01 + 24 1 0.01 -0.15 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.00 + 34 35 36 + A A A + Frequencies -- 1201.0351 1246.1195 1257.4377 + Red. masses -- 1.6220 2.0973 1.2517 + Frc consts -- 1.3785 1.9188 1.1661 + IR Inten -- 31.5026 23.2312 24.9966 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.11 0.04 -0.03 -0.42 -0.11 0.03 0.14 0.06 -0.00 + 2 6 0.02 0.01 -0.00 -0.02 0.03 -0.01 0.01 0.00 -0.00 + 3 6 0.04 -0.03 0.02 0.03 0.03 -0.01 0.01 -0.02 0.01 + 4 7 -0.03 -0.03 -0.01 0.06 0.15 -0.04 -0.04 -0.01 0.02 + 5 6 -0.10 -0.05 -0.01 0.10 -0.10 0.08 -0.01 0.03 0.00 + 6 6 0.06 0.07 -0.05 -0.07 0.02 -0.05 -0.02 -0.01 0.05 + 7 6 0.03 -0.10 0.03 0.08 -0.04 0.00 0.02 -0.03 -0.11 + 8 6 -0.03 0.11 0.02 -0.12 -0.06 0.03 -0.01 0.02 0.02 + 9 1 -0.00 0.18 -0.06 -0.28 -0.11 0.09 -0.41 -0.06 0.07 + 10 1 0.35 -0.16 0.16 -0.26 -0.20 -0.12 0.05 0.22 0.09 + 11 6 0.02 0.01 -0.00 -0.02 0.01 -0.01 0.01 0.01 -0.00 + 12 1 0.01 -0.04 0.01 0.00 0.01 -0.05 -0.25 -0.31 0.22 + 13 1 -0.26 -0.24 0.11 -0.06 0.03 -0.09 0.27 0.28 -0.20 + 14 1 -0.38 0.41 -0.22 -0.10 0.21 -0.20 -0.02 -0.03 0.07 + 15 1 0.28 -0.20 0.14 0.12 -0.13 0.06 0.20 0.05 -0.12 + 16 1 0.19 0.04 -0.07 0.37 0.13 -0.04 0.46 0.09 -0.08 + 17 8 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 + 18 8 -0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.00 + 19 1 -0.02 0.06 -0.06 -0.01 0.10 -0.11 0.01 -0.03 0.03 + 20 1 0.14 0.00 0.00 -0.35 -0.10 0.02 0.16 0.03 0.01 + 21 6 -0.01 0.00 -0.00 0.01 -0.05 0.02 -0.00 0.01 -0.01 + 22 1 -0.01 0.00 -0.00 -0.04 0.05 -0.06 0.00 -0.01 0.01 + 23 1 -0.03 -0.00 -0.01 0.18 0.00 0.02 -0.05 -0.00 -0.00 + 24 1 -0.02 0.00 -0.01 -0.04 0.07 -0.00 0.01 -0.01 -0.00 + 37 38 39 + A A A + Frequencies -- 1293.1977 1313.6564 1324.3452 + Red. masses -- 1.3850 1.4416 1.3965 + Frc consts -- 1.3647 1.4657 1.4430 + IR Inten -- 12.0629 24.2532 5.3451 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.30 -0.10 -0.01 0.28 0.12 -0.03 0.39 0.19 -0.06 + 2 6 -0.00 0.02 -0.01 -0.02 0.01 -0.01 -0.02 0.04 -0.02 + 3 6 0.04 0.02 -0.00 -0.02 -0.03 0.01 0.01 -0.07 0.03 + 4 7 0.03 0.06 -0.02 -0.00 -0.00 0.01 -0.01 0.03 -0.03 + 5 6 -0.10 -0.04 -0.04 0.03 -0.05 -0.01 -0.01 0.03 -0.01 + 6 6 0.02 0.03 0.06 -0.05 -0.03 0.02 -0.08 -0.07 0.04 + 7 6 -0.01 -0.02 -0.01 0.03 0.00 0.02 0.06 -0.04 0.04 + 8 6 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.02 -0.00 -0.01 + 9 1 -0.18 -0.11 0.05 0.12 0.05 -0.03 -0.12 -0.02 0.01 + 10 1 0.60 0.09 0.32 -0.10 0.55 0.12 0.19 -0.31 -0.03 + 11 6 0.03 -0.03 0.00 0.02 -0.14 0.01 -0.02 0.05 -0.00 + 12 1 0.10 -0.06 0.11 0.21 0.18 -0.11 0.21 0.26 -0.15 + 13 1 -0.01 -0.00 -0.02 0.05 0.06 -0.04 0.27 0.28 -0.20 + 14 1 0.05 -0.11 0.12 -0.03 0.10 -0.10 -0.14 0.25 -0.21 + 15 1 -0.17 0.27 -0.20 -0.02 -0.01 0.01 -0.12 0.14 -0.10 + 16 1 -0.17 -0.02 0.04 0.03 0.02 -0.01 -0.19 -0.03 0.04 + 17 8 -0.01 0.00 -0.01 -0.01 0.02 -0.05 0.00 -0.01 0.02 + 18 8 -0.00 0.01 0.01 -0.00 0.05 0.05 0.00 -0.02 -0.01 + 19 1 -0.03 0.11 -0.11 -0.06 0.44 -0.45 0.02 -0.13 0.14 + 20 1 -0.26 -0.10 0.01 -0.01 -0.03 0.00 -0.15 -0.13 0.05 + 21 6 0.00 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.01 -0.00 + 22 1 -0.03 0.04 -0.04 0.03 -0.02 0.02 0.04 -0.01 -0.00 + 23 1 0.10 -0.00 0.01 -0.03 0.00 -0.01 0.01 0.01 -0.00 + 24 1 -0.04 0.05 -0.00 0.03 -0.03 0.01 0.04 -0.00 0.02 + 40 41 42 + A A A + Frequencies -- 1329.2969 1344.1414 1353.2863 + Red. masses -- 1.4467 1.4724 1.4213 + Frc consts -- 1.5061 1.5673 1.5337 + IR Inten -- 9.2274 83.2639 4.3322 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.50 0.28 -0.07 -0.17 -0.09 0.01 0.05 0.00 0.01 + 2 6 -0.02 0.08 -0.04 0.01 -0.01 0.01 -0.01 -0.02 0.01 + 3 6 0.03 -0.10 0.05 0.06 -0.01 0.01 -0.03 0.01 -0.01 + 4 7 -0.00 0.04 -0.02 -0.11 0.06 -0.05 0.02 -0.02 0.01 + 5 6 -0.01 -0.04 0.02 0.00 -0.03 0.01 0.03 -0.01 0.03 + 6 6 0.05 0.05 -0.02 -0.03 -0.02 0.03 0.01 0.08 -0.03 + 7 6 -0.02 0.04 -0.02 0.05 0.02 0.01 0.07 -0.12 0.07 + 8 6 -0.06 -0.04 0.01 -0.10 -0.03 0.01 -0.00 0.02 -0.04 + 9 1 0.31 0.02 -0.03 0.57 0.11 -0.09 0.10 0.01 -0.01 + 10 1 -0.05 -0.05 -0.01 0.17 -0.13 0.05 -0.27 0.11 -0.07 + 11 6 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 12 1 -0.14 -0.21 0.13 0.10 0.02 0.00 -0.26 -0.32 0.19 + 13 1 -0.16 -0.15 0.11 0.11 0.11 -0.04 -0.07 0.01 -0.07 + 14 1 0.18 -0.24 0.17 0.14 -0.07 -0.01 -0.16 0.17 -0.08 + 15 1 -0.04 0.03 -0.03 -0.16 0.18 -0.12 -0.36 0.52 -0.36 + 16 1 0.19 0.00 -0.04 0.22 0.01 -0.06 -0.21 0.04 0.02 + 17 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 18 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 19 1 0.00 -0.04 0.04 -0.00 -0.01 0.01 0.00 0.00 -0.00 + 20 1 -0.37 -0.26 0.07 0.55 0.17 -0.02 0.04 0.04 -0.02 + 21 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 + 22 1 0.05 0.00 -0.03 -0.04 0.02 -0.00 0.01 -0.02 0.02 + 23 1 0.03 0.02 -0.00 -0.03 -0.02 0.00 -0.02 0.00 -0.00 + 24 1 0.04 0.02 0.03 -0.04 0.01 -0.02 0.02 -0.03 0.00 + 43 44 45 + A A A + Frequencies -- 1390.3693 1411.5940 1422.9101 + Red. masses -- 1.9390 1.8950 1.6701 + Frc consts -- 2.2084 2.2247 1.9922 + IR Inten -- 177.1261 89.3396 8.4737 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.28 0.03 0.00 0.19 0.07 -0.01 0.22 0.08 -0.02 + 2 6 -0.09 -0.09 0.03 -0.05 -0.02 0.00 -0.08 -0.03 0.01 + 3 6 -0.10 0.02 -0.02 0.03 -0.04 0.02 -0.04 -0.01 0.00 + 4 7 0.16 0.07 -0.01 -0.08 0.13 -0.07 0.05 0.06 -0.01 + 5 6 -0.05 -0.04 -0.02 0.03 0.02 0.07 0.00 -0.10 -0.02 + 6 6 0.00 0.02 0.01 0.03 0.02 -0.04 -0.00 0.02 0.01 + 7 6 -0.00 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.00 + 8 6 -0.06 -0.04 0.01 0.10 -0.04 0.01 0.01 -0.03 0.01 + 9 1 -0.03 -0.04 0.02 -0.43 -0.09 0.02 -0.12 -0.02 -0.00 + 10 1 0.15 0.01 0.09 -0.03 -0.44 -0.10 0.00 0.30 0.10 + 11 6 0.00 0.04 -0.00 0.00 -0.13 0.01 -0.00 0.10 -0.01 + 12 1 0.08 0.04 -0.01 -0.15 -0.18 0.08 0.09 0.06 -0.03 + 13 1 -0.06 -0.04 -0.00 -0.06 -0.07 0.12 -0.09 -0.07 0.01 + 14 1 0.02 -0.04 0.04 -0.03 -0.04 0.10 -0.01 0.00 0.02 + 15 1 0.01 -0.03 0.01 -0.00 -0.08 0.04 0.00 -0.05 0.03 + 16 1 0.08 0.07 0.00 -0.35 -0.11 0.10 -0.08 -0.00 0.04 + 17 8 -0.00 -0.01 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.01 + 18 8 0.00 -0.01 -0.00 -0.00 0.04 0.01 0.00 -0.03 -0.00 + 19 1 0.00 -0.06 0.06 -0.02 0.18 -0.18 0.02 -0.12 0.12 + 20 1 0.38 0.22 -0.06 0.40 0.11 0.00 0.20 0.08 -0.02 + 21 6 -0.07 0.05 -0.03 0.02 0.01 -0.00 0.14 0.01 0.01 + 22 1 0.38 -0.25 0.09 -0.00 -0.03 0.06 -0.41 0.14 0.14 + 23 1 0.35 0.14 -0.02 -0.03 0.00 0.00 -0.46 -0.14 0.01 + 24 1 0.37 -0.21 0.19 0.01 -0.06 -0.02 -0.37 -0.03 -0.27 + 46 47 48 + A A A + Frequencies -- 1437.2680 1471.5999 1484.7835 + Red. masses -- 2.2559 1.0430 1.0937 + Frc consts -- 2.7457 1.3309 1.4206 + IR Inten -- 192.2569 8.7681 7.0600 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.07 0.02 -0.01 -0.00 0.01 0.03 -0.01 -0.00 0.00 + 2 6 -0.05 -0.02 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.00 + 3 6 -0.07 0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 4 7 0.16 -0.05 0.02 -0.00 -0.00 -0.00 0.01 -0.01 0.01 + 5 6 -0.07 0.16 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 + 6 6 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.04 0.01 -0.04 + 7 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.05 0.01 -0.03 + 8 6 -0.09 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 + 9 1 0.23 -0.02 0.05 0.00 0.00 0.00 -0.01 0.00 -0.00 + 10 1 0.16 -0.59 -0.10 0.00 0.00 0.00 -0.00 0.01 -0.01 + 11 6 0.01 -0.14 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 + 12 1 -0.11 -0.06 0.04 0.00 0.00 -0.00 0.39 -0.31 0.10 + 13 1 0.12 0.10 -0.04 -0.00 -0.00 0.00 0.17 0.17 0.46 + 14 1 0.03 -0.03 0.02 -0.00 0.00 -0.00 -0.21 0.16 0.40 + 15 1 -0.01 0.04 -0.04 0.00 -0.00 0.00 -0.39 -0.29 0.04 + 16 1 0.27 0.05 -0.08 0.00 -0.00 -0.00 0.02 0.02 -0.01 + 17 8 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 18 8 -0.00 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 19 1 -0.02 0.15 -0.15 -0.00 -0.00 0.00 0.00 -0.01 0.01 + 20 1 -0.09 0.02 -0.01 -0.00 0.00 0.01 -0.02 -0.00 -0.00 + 21 6 0.09 0.01 0.01 0.00 -0.02 -0.05 -0.00 -0.00 0.00 + 22 1 -0.28 0.09 0.10 0.26 -0.35 0.23 0.01 0.01 -0.02 + 23 1 -0.27 -0.08 0.01 -0.07 0.28 0.65 -0.01 -0.01 0.00 + 24 1 -0.25 -0.02 -0.18 -0.26 0.39 -0.15 0.01 0.02 0.01 + 49 50 51 + A A A + Frequencies -- 1492.9378 1498.0997 1525.7788 + Red. masses -- 1.1029 1.0673 1.0966 + Frc consts -- 1.4484 1.4113 1.5041 + IR Inten -- 10.1278 14.7333 17.8779 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.01 0.00 -0.00 0.05 0.00 0.00 -0.02 -0.00 -0.00 + 2 6 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 0.01 0.01 -0.00 + 3 6 0.00 0.00 -0.00 -0.04 -0.01 0.00 -0.00 -0.00 0.00 + 4 7 0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 -0.01 0.00 + 5 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 + 6 6 -0.04 0.02 -0.04 -0.00 0.01 -0.01 -0.01 0.00 -0.01 + 7 6 -0.05 -0.01 0.04 -0.01 -0.00 0.01 -0.02 -0.00 0.01 + 8 6 0.00 0.02 -0.00 -0.00 -0.01 0.00 0.02 -0.08 0.02 + 9 1 0.02 -0.10 0.13 -0.03 -0.00 -0.01 -0.12 0.41 -0.54 + 10 1 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.03 -0.01 + 11 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 12 1 0.36 -0.28 0.09 0.04 -0.04 0.01 0.07 -0.07 0.03 + 13 1 0.13 0.14 0.43 0.01 0.01 0.05 0.04 0.04 0.10 + 14 1 0.18 -0.15 -0.42 0.03 -0.03 -0.08 0.05 -0.05 -0.09 + 15 1 0.41 0.28 -0.03 0.08 0.05 -0.01 0.09 0.07 -0.01 + 16 1 -0.01 -0.17 -0.05 -0.01 0.01 0.01 -0.03 0.63 0.26 + 17 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 18 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 20 1 -0.02 -0.00 -0.00 0.10 0.04 -0.01 -0.02 -0.01 0.00 + 21 6 0.00 0.01 -0.00 0.00 -0.04 0.02 -0.00 0.00 -0.00 + 22 1 -0.04 -0.04 0.08 0.27 0.28 -0.49 -0.03 -0.01 0.03 + 23 1 0.05 0.02 -0.00 -0.39 -0.13 0.01 0.02 0.01 0.00 + 24 1 -0.03 -0.09 -0.03 0.20 0.57 0.18 -0.03 -0.03 -0.02 + 52 53 54 + A A A + Frequencies -- 1736.0773 1844.6708 3021.1990 + Red. masses -- 5.4217 10.5301 1.0695 + Frc consts -- 9.6277 21.1117 5.7517 + IR Inten -- 310.3836 405.5477 121.4150 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.44 -0.01 0.05 0.04 0.01 0.02 0.00 -0.00 0.00 + 2 6 -0.33 -0.24 0.07 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 + 3 6 0.37 0.26 -0.08 0.03 0.02 -0.01 0.00 0.00 -0.00 + 4 7 -0.10 -0.06 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 + 5 6 0.00 0.02 -0.00 0.01 -0.03 -0.06 -0.00 -0.00 0.00 + 6 6 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 + 7 6 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 8 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.07 -0.03 + 9 1 0.08 0.06 -0.07 0.02 0.01 -0.01 -0.06 0.73 0.62 + 10 1 0.02 -0.02 -0.01 -0.04 -0.18 -0.11 0.02 0.01 -0.03 + 11 6 0.00 0.00 -0.03 0.03 0.05 0.74 0.00 0.00 0.00 + 12 1 -0.00 0.00 -0.00 0.06 0.01 -0.02 0.00 -0.00 0.00 + 13 1 0.03 0.02 0.00 -0.01 0.01 0.02 -0.01 0.01 0.00 + 14 1 0.01 -0.00 0.00 0.01 0.01 -0.04 -0.02 -0.02 -0.00 + 15 1 -0.01 -0.00 -0.00 0.02 0.02 0.00 0.01 -0.02 -0.04 + 16 1 0.06 0.07 0.01 0.00 0.02 0.01 -0.05 0.06 -0.23 + 17 8 0.00 -0.00 0.02 -0.02 0.00 -0.47 0.00 -0.00 -0.00 + 18 8 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.00 -0.00 0.00 + 19 1 0.00 0.00 -0.01 0.04 -0.27 0.28 -0.00 -0.00 -0.00 + 20 1 -0.53 -0.04 -0.04 -0.04 -0.01 -0.00 0.00 -0.01 0.00 + 21 6 0.05 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 22 1 0.18 -0.01 -0.05 0.00 -0.00 0.00 0.01 0.02 0.01 + 23 1 -0.13 -0.03 -0.00 -0.01 -0.00 0.00 0.00 -0.02 0.01 + 24 1 0.17 0.05 0.07 0.01 0.00 0.00 0.01 0.00 -0.02 + 55 56 57 + A A A + Frequencies -- 3040.5551 3066.3094 3087.3996 + Red. masses -- 1.0370 1.0841 1.1010 + Frc consts -- 5.6488 6.0053 6.1836 + IR Inten -- 71.7798 16.7969 27.5429 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.00 0.01 -0.01 -0.01 0.03 -0.01 -0.00 0.00 0.00 + 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 4 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 5 6 -0.00 -0.00 0.00 0.03 0.02 -0.07 0.00 0.00 -0.00 + 6 6 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 + 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 9 1 -0.00 0.03 0.02 -0.00 0.03 0.02 0.00 -0.00 -0.00 + 10 1 0.01 0.00 -0.02 -0.39 -0.27 0.86 -0.00 -0.00 0.01 + 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 12 1 -0.00 -0.00 -0.00 -0.01 -0.07 -0.13 -0.00 -0.00 -0.01 + 13 1 -0.00 0.00 0.00 -0.04 0.04 0.01 -0.00 0.00 0.00 + 14 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 + 15 1 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.00 0.01 + 16 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 + 17 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 18 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 20 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 + 21 6 0.05 0.01 0.00 0.00 0.00 0.00 0.01 -0.04 -0.08 + 22 1 -0.20 -0.45 -0.38 -0.01 -0.01 -0.01 0.24 0.52 0.42 + 23 1 -0.09 0.39 -0.18 -0.00 0.00 -0.00 0.01 -0.02 -0.01 + 24 1 -0.31 -0.05 0.56 -0.00 0.00 0.00 -0.35 -0.07 0.60 + 58 59 60 + A A A + Frequencies -- 3090.2811 3094.5241 3102.4305 + Red. masses -- 1.0726 1.0620 1.0857 + Frc consts -- 6.0349 5.9919 6.1569 + IR Inten -- 18.2917 20.9866 49.5878 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 2 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 4 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 + 6 6 0.01 0.00 0.02 -0.04 0.01 -0.05 -0.00 0.00 0.00 + 7 6 0.03 -0.01 -0.05 0.02 0.00 -0.01 0.03 0.00 -0.03 + 8 6 0.01 -0.01 0.04 0.00 -0.00 0.01 -0.02 0.01 -0.07 + 9 1 0.01 -0.08 -0.05 0.00 -0.02 -0.01 -0.02 0.16 0.12 + 10 1 0.03 0.02 -0.06 -0.06 -0.04 0.12 0.01 0.01 -0.02 + 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 12 1 -0.02 -0.14 -0.27 0.04 0.34 0.67 -0.00 -0.02 -0.04 + 13 1 -0.07 0.08 0.01 0.37 -0.40 -0.04 0.04 -0.04 -0.00 + 14 1 -0.24 -0.23 -0.07 -0.15 -0.14 -0.04 -0.24 -0.22 -0.06 + 15 1 -0.12 0.33 0.61 -0.03 0.09 0.17 -0.08 0.21 0.39 + 16 1 -0.12 0.16 -0.47 -0.04 0.05 -0.15 0.20 -0.25 0.73 + 17 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 18 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 19 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 20 1 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 + 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 22 1 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 + 23 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 24 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 + 61 62 63 + A A A + Frequencies -- 3122.7607 3144.2894 3154.0835 + Red. masses -- 1.1000 1.1035 1.1066 + Frc consts -- 6.3201 6.4277 6.4861 + IR Inten -- 25.3518 16.0173 33.5508 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.04 -0.11 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 2 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 3 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 4 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 5 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 6 6 -0.00 0.00 0.00 0.04 -0.06 -0.03 0.02 -0.04 -0.03 + 7 6 -0.00 0.00 0.00 0.03 0.04 0.02 -0.03 -0.06 -0.04 + 8 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 + 9 1 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.04 0.03 + 10 1 -0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.01 0.02 + 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 12 1 -0.00 -0.00 -0.00 0.03 0.18 0.37 0.03 0.16 0.33 + 13 1 0.00 -0.00 -0.00 -0.49 0.52 0.03 -0.27 0.29 0.01 + 14 1 0.00 -0.00 0.00 -0.38 -0.34 -0.09 0.50 0.46 0.12 + 15 1 0.00 -0.00 -0.00 0.04 -0.08 -0.16 -0.09 0.21 0.40 + 16 1 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.02 0.05 + 17 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 18 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 19 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 21 6 -0.00 -0.08 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 22 1 0.10 0.21 0.20 0.00 0.00 0.00 0.00 0.00 0.00 + 23 1 -0.21 0.78 -0.37 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 24 1 0.15 0.01 -0.26 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 64 65 66 + A A A + Frequencies -- 3172.5302 3177.3350 3777.1979 + Red. masses -- 1.0932 1.0854 1.0647 + Frc consts -- 6.4828 6.4563 8.9497 + IR Inten -- 0.0822 46.8785 178.8568 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.20 -0.49 0.23 -0.27 0.68 -0.32 0.00 0.00 -0.00 + 2 6 -0.01 0.05 -0.02 0.02 -0.06 0.03 -0.00 -0.00 0.00 + 3 6 0.02 -0.06 0.03 0.02 -0.04 0.02 0.00 0.00 -0.00 + 4 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 8 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 10 1 -0.01 -0.01 0.03 0.01 0.01 -0.02 0.00 0.00 -0.00 + 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 15 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 16 1 -0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.00 0.00 -0.00 + 17 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 18 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 -0.04 + 19 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 0.77 0.63 + 20 1 -0.28 0.68 -0.33 -0.20 0.49 -0.24 -0.00 0.00 -0.00 + 21 6 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 + 22 1 -0.01 -0.02 -0.02 0.01 0.03 0.02 -0.00 -0.00 -0.00 + 23 1 0.01 -0.05 0.02 -0.02 0.08 -0.04 -0.00 0.00 -0.00 + 24 1 -0.02 -0.00 0.03 0.02 0.00 -0.03 -0.00 -0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 1 and mass 1.00783 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 7 and mass 14.00307 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 6 and mass 12.00000 + Atom 12 has atomic number 1 and mass 1.00783 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 1 and mass 1.00783 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 8 and mass 15.99491 + Atom 18 has atomic number 8 and mass 15.99491 + Atom 19 has atomic number 1 and mass 1.00783 + Atom 20 has atomic number 1 and mass 1.00783 + Atom 21 has atomic number 6 and mass 12.00000 + Atom 22 has atomic number 1 and mass 1.00783 + Atom 23 has atomic number 1 and mass 1.00783 + Atom 24 has atomic number 1 and mass 1.00783 + Molecular mass: 155.09463 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 1269.633421980.843432770.76209 + X 0.99949 0.03172 0.00396 + Y -0.03165 0.99935 -0.01753 + Z -0.00452 0.01739 0.99984 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.06822 0.04373 0.03126 + Rotational constants (GHZ): 1.42147 0.91110 0.65135 + Zero-point vibrational energy 542255.7 (Joules/Mol) + 129.60221 (Kcal/Mol) + Warning -- explicit consideration of 15 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 21.16 88.09 113.62 193.51 207.08 + (Kelvin) 281.12 292.93 360.14 406.91 486.53 + 506.99 560.14 705.55 804.34 857.31 + 942.46 1019.88 1108.10 1150.30 1199.84 + 1282.56 1305.07 1353.73 1366.57 1399.66 + 1411.85 1436.55 1521.40 1538.84 1606.54 + 1628.13 1687.58 1698.68 1728.02 1792.89 + 1809.17 1860.62 1890.06 1905.44 1912.56 + 1933.92 1947.08 2000.43 2030.97 2047.25 + 2067.91 2117.30 2136.27 2148.00 2155.43 + 2195.26 2497.83 2654.07 4346.83 4374.68 + 4411.74 4442.08 4446.23 4452.33 4463.71 + 4492.96 4523.93 4538.02 4564.56 4571.48 + 5434.55 + + Zero-point correction= 0.206534 (Hartree/Particle) + Thermal correction to Energy= 0.217965 + Thermal correction to Enthalpy= 0.218909 + Thermal correction to Gibbs Free Energy= 0.167615 + Sum of electronic and zero-point Energies= -517.668631 + Sum of electronic and thermal Energies= -517.657200 + Sum of electronic and thermal Enthalpies= -517.656256 + Sum of electronic and thermal Free Energies= -517.707550 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 136.775 41.497 107.958 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 41.026 + Rotational 0.889 2.981 30.323 + Vibrational 134.998 35.535 36.609 + Vibration 1 0.593 1.986 7.245 + Vibration 2 0.597 1.973 4.417 + Vibration 3 0.600 1.963 3.916 + Vibration 4 0.613 1.919 2.881 + Vibration 5 0.616 1.909 2.751 + Vibration 6 0.636 1.846 2.176 + Vibration 7 0.639 1.835 2.100 + Vibration 8 0.663 1.762 1.728 + Vibration 9 0.682 1.705 1.517 + Vibration 10 0.718 1.599 1.221 + Vibration 11 0.729 1.570 1.156 + Vibration 12 0.757 1.493 1.003 + Vibration 13 0.846 1.271 0.683 + Vibration 14 0.915 1.120 0.526 + Vibration 15 0.954 1.041 0.457 + Q Log10(Q) Ln(Q) + Total Bot 0.798835D-77 -77.097543 -177.523653 + Total V=0 0.797156D+18 17.901543 41.219827 + Vib (Bot) 0.111352D-90 -90.953301 -209.427716 + Vib (Bot) 1 0.140859D+02 1.148784 2.645173 + Vib (Bot) 2 0.337239D+01 0.527938 1.215622 + Vib (Bot) 3 0.260827D+01 0.416353 0.958687 + Vib (Bot) 4 0.151407D+01 0.180146 0.414801 + Vib (Bot) 5 0.141121D+01 0.149592 0.344448 + Vib (Bot) 6 0.102230D+01 0.009576 0.022051 + Vib (Bot) 7 0.978001D+00 -0.009661 -0.022245 + Vib (Bot) 8 0.779606D+00 -0.108125 -0.248966 + Vib (Bot) 9 0.678794D+00 -0.168262 -0.387437 + Vib (Bot) 10 0.549753D+00 -0.259832 -0.598286 + Vib (Bot) 11 0.522781D+00 -0.281680 -0.648593 + Vib (Bot) 12 0.461371D+00 -0.335950 -0.773553 + Vib (Bot) 13 0.338001D+00 -0.471082 -1.084707 + Vib (Bot) 14 0.278271D+00 -0.555532 -1.279159 + Vib (Bot) 15 0.251659D+00 -0.599187 -1.379680 + Vib (V=0) 0.111118D+05 4.045785 9.315764 + Vib (V=0) 1 0.145948D+02 1.164197 2.680662 + Vib (V=0) 2 0.390926D+01 0.592094 1.363347 + Vib (V=0) 3 0.315576D+01 0.499104 1.149230 + Vib (V=0) 4 0.209449D+01 0.321079 0.739311 + Vib (V=0) 5 0.199717D+01 0.300415 0.691731 + Vib (V=0) 6 0.163802D+01 0.214319 0.493488 + Vib (V=0) 7 0.159840D+01 0.203686 0.469004 + Vib (V=0) 8 0.142617D+01 0.154170 0.354991 + Vib (V=0) 9 0.134307D+01 0.128098 0.294956 + Vib (V=0) 10 0.124312D+01 0.094513 0.217625 + Vib (V=0) 11 0.122339D+01 0.087567 0.201629 + Vib (V=0) 12 0.118034D+01 0.072007 0.165803 + Vib (V=0) 13 0.110353D+01 0.042783 0.098511 + Vib (V=0) 14 0.107222D+01 0.030284 0.069731 + Vib (V=0) 15 0.105976D+01 0.025208 0.058043 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.759187D+08 7.880349 18.145174 + Rotational 0.944951D+06 5.975409 13.758889 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000002433 -0.000007362 -0.000008119 + 2 6 0.000000492 0.000012242 -0.000005935 + 3 6 -0.000014179 -0.000015821 0.000002113 + 4 7 0.000005930 0.000007134 0.000034383 + 5 6 0.000017577 -0.000006583 -0.000025783 + 6 6 0.000006243 -0.000014251 0.000003655 + 7 6 -0.000012018 0.000012499 0.000018955 + 8 6 0.000009511 0.000001522 -0.000022453 + 9 1 -0.000003444 -0.000003777 0.000008647 + 10 1 -0.000005899 -0.000013616 -0.000005024 + 11 6 -0.000032776 0.000066767 -0.000011584 + 12 1 -0.000005491 0.000000683 0.000001515 + 13 1 -0.000004882 0.000005715 0.000001738 + 14 1 -0.000002577 0.000001629 -0.000009454 + 15 1 0.000000718 0.000000752 -0.000003586 + 16 1 0.000002664 0.000002468 0.000006516 + 17 8 0.000007502 -0.000010438 -0.000008366 + 18 8 0.000022454 -0.000033850 0.000020244 + 19 1 -0.000000617 0.000006846 -0.000004214 + 20 1 0.000004649 0.000004902 0.000006091 + 21 6 -0.000007933 -0.000009116 0.000003968 + 22 1 0.000003098 -0.000003081 -0.000000598 + 23 1 0.000002238 -0.000004250 0.000000928 + 24 1 0.000004305 -0.000001012 -0.000003636 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000066767 RMS 0.000013703 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000042558 RMS 0.000006387 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- -0.00002 0.00228 0.00251 0.00374 0.00645 + Eigenvalues --- 0.01198 0.01458 0.01744 0.02105 0.02431 + Eigenvalues --- 0.02805 0.03325 0.03999 0.04050 0.04428 + Eigenvalues --- 0.04642 0.04773 0.05021 0.05561 0.05674 + Eigenvalues --- 0.05756 0.05781 0.06013 0.06382 0.06932 + Eigenvalues --- 0.07560 0.09029 0.09612 0.11004 0.11959 + Eigenvalues --- 0.12404 0.12753 0.14346 0.14790 0.15072 + Eigenvalues --- 0.17216 0.18802 0.19122 0.21091 0.22916 + Eigenvalues --- 0.23874 0.24629 0.25794 0.26709 0.28614 + Eigenvalues --- 0.31503 0.32053 0.32694 0.33147 0.33178 + Eigenvalues --- 0.33297 0.34086 0.34098 0.34282 0.34861 + Eigenvalues --- 0.34920 0.34973 0.35509 0.35692 0.36150 + Eigenvalues --- 0.37467 0.42531 0.45468 0.51858 0.62382 + Eigenvalues --- 0.90847 + Eigenvalue 1 is -2.21D-05 should be greater than 0.000000 Eigenvector: + D14 D12 D20 D25 D26 + 1 0.29806 0.27030 -0.24628 0.24542 0.23791 + D24 D19 D18 D21 D15 + 1 0.23428 -0.23294 -0.22926 -0.15985 0.15838 + Quadratic step=3.982D-01 exceeds max=3.000D-01 adjusted using Lamda=-7.221D-06. + Angle between NR and scaled steps= 0.17 degrees. + Angle between quadratic step and forces= 82.81 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02826107 RMS(Int)= 0.00064388 + Iteration 2 RMS(Cart)= 0.00124269 RMS(Int)= 0.00033188 + Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00033188 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05150 -0.00000 0.00000 0.00001 0.00001 2.05152 + R2 2.53180 0.00001 0.00000 0.00020 0.00020 2.53199 + R3 2.83133 -0.00000 0.00000 0.00005 0.00005 2.83138 + R4 2.58673 -0.00001 0.00000 -0.00088 -0.00088 2.58585 + R5 2.05224 0.00000 0.00000 0.00004 0.00004 2.05228 + R6 2.70751 0.00001 0.00000 0.00064 0.00084 2.70835 + R7 2.75266 -0.00000 0.00000 -0.00256 -0.00235 2.75032 + R8 2.91168 0.00000 0.00000 0.00253 0.00243 2.91411 + R9 2.06588 -0.00000 0.00000 0.00109 0.00109 2.06697 + R10 2.87930 0.00003 0.00000 -0.00128 -0.00128 2.87802 + R11 2.89106 -0.00001 0.00000 -0.00019 -0.00037 2.89070 + R12 2.05952 -0.00000 0.00000 -0.00005 -0.00005 2.05947 + R13 2.05716 0.00001 0.00000 -0.00000 -0.00000 2.05716 + R14 2.88354 0.00001 0.00000 -0.00262 -0.00274 2.88081 + R15 2.05576 0.00000 0.00000 0.00002 0.00002 2.05578 + R16 2.06005 -0.00001 0.00000 0.00039 0.00039 2.06044 + R17 2.07062 0.00000 0.00000 0.00120 0.00120 2.07182 + R18 2.06091 0.00000 0.00000 -0.00045 -0.00045 2.06045 + R19 2.26852 -0.00001 0.00000 -0.00034 -0.00034 2.26818 + R20 2.53380 -0.00004 0.00000 0.00021 0.00021 2.53401 + R21 1.83270 0.00001 0.00000 -0.00015 -0.00015 1.83254 + R22 2.06552 0.00000 0.00000 0.00011 0.00011 2.06563 + R23 2.06159 0.00000 0.00000 0.00002 0.00002 2.06162 + R24 2.06562 0.00000 0.00000 -0.00010 -0.00010 2.06551 + A1 2.09363 0.00001 0.00000 -0.00000 -0.00001 2.09362 + A2 2.04359 0.00001 0.00000 0.00021 0.00020 2.04380 + A3 2.14592 -0.00001 0.00000 -0.00026 -0.00027 2.14566 + A4 2.21386 0.00000 0.00000 -0.00049 -0.00050 2.21336 + A5 2.08772 -0.00001 0.00000 0.00024 0.00023 2.08795 + A6 1.98160 0.00001 0.00000 0.00022 0.00021 1.98182 + A7 2.13739 0.00000 0.00000 -0.00117 -0.00335 2.13404 + A8 2.16311 -0.00000 0.00000 0.00279 0.00057 2.16368 + A9 1.98265 -0.00000 0.00000 -0.00060 -0.00249 1.98017 + A10 1.80631 -0.00000 0.00000 0.00371 0.00367 1.80998 + A11 1.95606 0.00000 0.00000 0.00124 0.00122 1.95728 + A12 1.95648 -0.00001 0.00000 -0.00240 -0.00235 1.95412 + A13 1.95160 -0.00000 0.00000 -0.00341 -0.00338 1.94822 + A14 1.91351 -0.00000 0.00000 0.00335 0.00334 1.91685 + A15 1.88030 0.00001 0.00000 -0.00230 -0.00231 1.87799 + A16 1.79602 0.00000 0.00000 0.00232 0.00192 1.79794 + A17 1.89319 0.00000 0.00000 0.00103 0.00105 1.89424 + A18 1.96659 0.00000 0.00000 -0.00048 -0.00027 1.96632 + A19 1.92964 0.00000 0.00000 -0.00180 -0.00167 1.92797 + A20 1.98423 -0.00000 0.00000 0.00031 0.00039 1.98462 + A21 1.89164 -0.00000 0.00000 -0.00122 -0.00129 1.89035 + A22 1.79964 0.00000 0.00000 -0.00402 -0.00445 1.79519 + A23 1.96669 -0.00001 0.00000 0.00016 0.00025 1.96694 + A24 1.91964 0.00000 0.00000 0.00090 0.00105 1.92069 + A25 1.96603 0.00000 0.00000 0.00170 0.00192 1.96795 + A26 1.91477 -0.00000 0.00000 -0.00092 -0.00089 1.91388 + A27 1.89549 0.00000 0.00000 0.00191 0.00184 1.89732 + A28 1.79697 -0.00000 0.00000 -0.00542 -0.00551 1.79146 + A29 1.93961 0.00000 0.00000 0.00422 0.00429 1.94389 + A30 1.93429 -0.00000 0.00000 -0.00199 -0.00200 1.93229 + A31 1.93985 -0.00000 0.00000 -0.00189 -0.00189 1.93796 + A32 1.96298 0.00000 0.00000 0.00440 0.00445 1.96743 + A33 1.89000 -0.00000 0.00000 0.00057 0.00056 1.89056 + A34 2.19201 -0.00002 0.00000 0.00210 0.00210 2.19411 + A35 1.94369 0.00002 0.00000 -0.00209 -0.00209 1.94160 + A36 2.14644 0.00001 0.00000 0.00005 0.00005 2.14649 + A37 1.89459 0.00000 0.00000 0.00020 0.00020 1.89479 + A38 1.94954 0.00000 0.00000 0.00021 0.00021 1.94975 + A39 1.93628 0.00000 0.00000 0.00005 0.00005 1.93633 + A40 1.95145 0.00000 0.00000 -0.00014 -0.00014 1.95131 + A41 1.87974 -0.00000 0.00000 -0.00025 -0.00025 1.87949 + A42 1.86302 -0.00000 0.00000 -0.00003 -0.00003 1.86299 + A43 1.88001 -0.00000 0.00000 0.00015 0.00015 1.88016 + D1 0.00714 -0.00000 0.00000 -0.00785 -0.00785 -0.00070 + D2 -3.13033 -0.00000 0.00000 0.00106 0.00106 -3.12927 + D3 3.13867 -0.00000 0.00000 -0.01424 -0.01424 3.12443 + D4 0.00119 -0.00000 0.00000 -0.00533 -0.00533 -0.00414 + D5 1.03996 0.00000 0.00000 0.00529 0.00529 1.04525 + D6 3.13745 0.00000 0.00000 0.00515 0.00515 -3.14059 + D7 -1.04661 0.00000 0.00000 0.00528 0.00528 -1.04133 + D8 -2.09183 0.00000 0.00000 0.01151 0.01151 -2.08032 + D9 0.00565 0.00000 0.00000 0.01138 0.01138 0.01703 + D10 2.10478 0.00000 0.00000 0.01151 0.01151 2.11628 + D11 0.01237 -0.00000 0.00000 0.04661 0.04661 0.05898 + D12 -3.11883 -0.00001 0.00000 -0.08160 -0.08160 3.08276 + D13 -3.13313 -0.00000 0.00000 0.03817 0.03816 -3.09497 + D14 0.01886 -0.00001 0.00000 -0.09005 -0.09005 -0.07118 + D15 2.97920 0.00000 0.00000 -0.04699 -0.04684 2.93236 + D16 0.87349 0.00000 0.00000 -0.04582 -0.04568 0.82781 + D17 -1.24344 -0.00000 0.00000 -0.04201 -0.04187 -1.28531 + D18 -0.17181 0.00001 0.00000 0.06911 0.06903 -0.10277 + D19 -2.27751 0.00001 0.00000 0.07028 0.07019 -2.20732 + D20 1.88874 0.00000 0.00000 0.07410 0.07400 1.96274 + D21 2.89519 0.00000 0.00000 0.04762 0.04771 2.94290 + D22 -1.30994 0.00000 0.00000 0.04433 0.04438 -1.26556 + D23 0.79253 0.00000 0.00000 0.04654 0.04661 0.83914 + D24 -0.23683 -0.00000 0.00000 -0.07043 -0.07041 -0.30724 + D25 1.84123 -0.00000 0.00000 -0.07372 -0.07374 1.76748 + D26 -2.33949 -0.00000 0.00000 -0.07151 -0.07151 -2.41100 + D27 0.50732 -0.00000 0.00000 -0.03829 -0.03823 0.46909 + D28 -1.53741 -0.00000 0.00000 -0.03782 -0.03773 -1.57515 + D29 2.65145 -0.00000 0.00000 -0.03668 -0.03666 2.61479 + D30 2.61605 -0.00000 0.00000 -0.03631 -0.03630 2.57975 + D31 0.57132 -0.00000 0.00000 -0.03584 -0.03580 0.53552 + D32 -1.52300 -0.00000 0.00000 -0.03471 -0.03473 -1.55773 + D33 -1.58289 0.00000 0.00000 -0.03914 -0.03913 -1.62202 + D34 2.65556 0.00000 0.00000 -0.03867 -0.03863 2.61693 + D35 0.56124 0.00000 0.00000 -0.03753 -0.03756 0.52368 + D36 -0.47622 0.00000 0.00000 0.01145 0.01147 -0.46475 + D37 2.71344 0.00000 0.00000 0.01022 0.01024 2.72368 + D38 1.51950 0.00000 0.00000 0.01664 0.01662 1.53613 + D39 -1.57402 -0.00000 0.00000 0.01542 0.01539 -1.55862 + D40 -2.63618 -0.00000 0.00000 0.01307 0.01307 -2.62311 + D41 0.55348 -0.00000 0.00000 0.01184 0.01185 0.56532 + D42 -0.65220 0.00000 0.00000 -0.00179 -0.00161 -0.65381 + D43 -2.77668 0.00000 0.00000 -0.00138 -0.00124 -2.77792 + D44 1.38892 0.00000 0.00000 -0.00457 -0.00451 1.38441 + D45 1.36652 0.00000 0.00000 -0.00017 -0.00012 1.36640 + D46 -0.75796 0.00000 0.00000 0.00024 0.00025 -0.75771 + D47 -2.87555 0.00000 0.00000 -0.00295 -0.00302 -2.87856 + D48 -2.78447 0.00000 0.00000 -0.00290 -0.00278 -2.78725 + D49 1.37423 0.00000 0.00000 -0.00249 -0.00241 1.37182 + D50 -0.74335 0.00000 0.00000 -0.00568 -0.00568 -0.74903 + D51 0.54543 0.00000 0.00000 0.04061 0.04067 0.58610 + D52 -1.53246 -0.00000 0.00000 0.03964 0.03968 -1.49278 + D53 2.62829 0.00000 0.00000 0.03715 0.03716 2.66546 + D54 2.67036 -0.00000 0.00000 0.03915 0.03917 2.70953 + D55 0.59247 -0.00001 0.00000 0.03819 0.03817 0.63065 + D56 -1.52996 -0.00000 0.00000 0.03570 0.03566 -1.49430 + D57 -1.49913 0.00000 0.00000 0.04208 0.04217 -1.45696 + D58 2.70617 -0.00000 0.00000 0.04112 0.04118 2.74734 + D59 0.58373 -0.00000 0.00000 0.03862 0.03866 0.62240 + D60 3.07618 0.00000 0.00000 0.00035 0.00035 3.07653 + D61 -0.01881 -0.00000 0.00000 -0.00091 -0.00091 -0.01972 + Item Value Threshold Converged? + Maximum Force 0.000043 0.000450 YES + RMS Force 0.000006 0.000300 YES + Maximum Displacement 0.117070 0.001800 NO + RMS Displacement 0.028031 0.001200 NO + Predicted change in Energy=-3.664455D-06 + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! + ! R2 R(2,3) 1.3399 -DE/DX = 0.0 ! + ! R3 R(2,21) 1.4983 -DE/DX = 0.0 ! + ! R4 R(3,4) 1.3684 -DE/DX = 0.0 ! + ! R5 R(3,20) 1.086 -DE/DX = 0.0 ! + ! R6 R(4,5) 1.4332 -DE/DX = 0.0 ! + ! R7 R(4,8) 1.4554 -DE/DX = 0.0 ! + ! R8 R(5,6) 1.5421 -DE/DX = 0.0 ! + ! R9 R(5,10) 1.0938 -DE/DX = 0.0 ! + ! R10 R(5,11) 1.523 -DE/DX = 0.0 ! + ! R11 R(6,7) 1.5297 -DE/DX = 0.0 ! + ! R12 R(6,12) 1.0898 -DE/DX = 0.0 ! + ! R13 R(6,13) 1.0886 -DE/DX = 0.0 ! + ! R14 R(7,8) 1.5245 -DE/DX = 0.0 ! + ! R15 R(7,14) 1.0879 -DE/DX = 0.0 ! + ! R16 R(7,15) 1.0903 -DE/DX = 0.0 ! + ! R17 R(8,9) 1.0964 -DE/DX = 0.0 ! + ! R18 R(8,16) 1.0903 -DE/DX = 0.0 ! + ! R19 R(11,17) 1.2003 -DE/DX = 0.0 ! + ! R20 R(11,18) 1.3409 -DE/DX = 0.0 ! + ! R21 R(18,19) 0.9697 -DE/DX = 0.0 ! + ! R22 R(21,22) 1.0931 -DE/DX = 0.0 ! + ! R23 R(21,23) 1.091 -DE/DX = 0.0 ! + ! R24 R(21,24) 1.093 -DE/DX = 0.0 ! + ! A1 A(1,2,3) 119.9556 -DE/DX = 0.0 ! + ! A2 A(1,2,21) 117.101 -DE/DX = 0.0 ! + ! A3 A(3,2,21) 122.937 -DE/DX = 0.0 ! + ! A4 A(2,3,4) 126.8159 -DE/DX = 0.0 ! + ! A5 A(2,3,20) 119.6306 -DE/DX = 0.0 ! + ! A6 A(4,3,20) 113.5498 -DE/DX = 0.0 ! + ! A7 A(3,4,5) 122.2714 -DE/DX = 0.0 ! + ! A8 A(3,4,8) 123.9695 -DE/DX = 0.0 ! + ! A9 A(5,4,8) 113.4552 -DE/DX = 0.0 ! + ! A10 A(4,5,6) 103.704 -DE/DX = 0.0 ! + ! A11 A(4,5,10) 112.1442 -DE/DX = 0.0 ! + ! A12 A(4,5,11) 111.963 -DE/DX = 0.0 ! + ! A13 A(6,5,10) 111.6247 -DE/DX = 0.0 ! + ! A14 A(6,5,11) 109.8274 -DE/DX = 0.0 ! + ! A15 A(10,5,11) 107.601 -DE/DX = 0.0 ! + ! A16 A(5,6,7) 103.0144 -DE/DX = 0.0 ! + ! A17 A(5,6,12) 108.5319 -DE/DX = 0.0 ! + ! A18 A(5,6,13) 112.6621 -DE/DX = 0.0 ! + ! A19 A(7,6,12) 110.4645 -DE/DX = 0.0 ! + ! A20 A(7,6,13) 113.7106 -DE/DX = 0.0 ! + ! A21 A(12,6,13) 108.3092 -DE/DX = 0.0 ! + ! A22 A(6,7,8) 102.857 -DE/DX = 0.0 ! + ! A23 A(6,7,14) 112.6976 -DE/DX = 0.0 ! + ! A24 A(6,7,15) 110.0474 -DE/DX = 0.0 ! + ! A25 A(8,7,14) 112.7553 -DE/DX = 0.0 ! + ! A26 A(8,7,15) 109.6574 -DE/DX = 0.0 ! + ! A27 A(14,7,15) 108.7087 -DE/DX = 0.0 ! + ! A28 A(4,8,7) 102.6432 -DE/DX = 0.0 ! + ! A29 A(4,8,9) 111.377 -DE/DX = 0.0 ! + ! A30 A(4,8,16) 110.7121 -DE/DX = 0.0 ! + ! A31 A(7,8,9) 111.0367 -DE/DX = 0.0 ! + ! A32 A(7,8,16) 112.7253 -DE/DX = 0.0 ! + ! A33 A(9,8,16) 108.3212 -DE/DX = 0.0 ! + ! A34 A(5,11,17) 125.7132 -DE/DX = 0.0 ! + ! A35 A(5,11,18) 111.2454 -DE/DX = 0.0 ! + ! A36 A(17,11,18) 122.9846 -DE/DX = 0.0 ! + ! A37 A(11,18,19) 108.5635 -DE/DX = 0.0 ! + ! A38 A(2,21,22) 111.7127 -DE/DX = 0.0 ! + ! A39 A(2,21,23) 110.9438 -DE/DX = 0.0 ! + ! A40 A(2,21,24) 111.802 -DE/DX = 0.0 ! + ! A41 A(22,21,23) 107.6866 -DE/DX = 0.0 ! + ! A42 A(22,21,24) 106.7413 -DE/DX = 0.0 ! + ! A43 A(23,21,24) 107.7252 -DE/DX = 0.0 ! + ! D1 D(1,2,3,4) -0.0404 -DE/DX = 0.0 ! + ! D2 D(1,2,3,20) -179.2942 -DE/DX = 0.0 ! + ! D3 D(21,2,3,4) 179.0164 -DE/DX = 0.0 ! + ! D4 D(21,2,3,20) -0.2374 -DE/DX = 0.0 ! + ! D5 D(1,2,21,22) 59.8886 -DE/DX = 0.0 ! + ! D6 D(1,2,21,23) -179.9423 -DE/DX = 0.0 ! + ! D7 D(1,2,21,24) -59.6638 -DE/DX = 0.0 ! + ! D8 D(3,2,21,22) -119.1934 -DE/DX = 0.0 ! + ! D9 D(3,2,21,23) 0.9757 -DE/DX = 0.0 ! + ! D10 D(3,2,21,24) 121.2542 -DE/DX = 0.0 ! + ! D11 D(2,3,4,5) 3.3791 -DE/DX = 0.0 ! + ! D12 D(2,3,4,8) 176.629 -DE/DX = 0.0 ! + ! D13 D(20,3,4,5) -177.3284 -DE/DX = 0.0 ! + ! D14 D(20,3,4,8) -4.0785 -DE/DX = 0.0 ! + ! D15 D(3,4,5,6) 168.0118 -DE/DX = 0.0 ! + ! D16 D(3,4,5,10) 47.4302 -DE/DX = 0.0 ! + ! D17 D(3,4,5,11) -73.6429 -DE/DX = 0.0 ! + ! D18 D(8,4,5,6) -5.8885 -DE/DX = 0.0 ! + ! D19 D(8,4,5,10) -126.4701 -DE/DX = 0.0 ! + ! D20 D(8,4,5,11) 112.4568 -DE/DX = 0.0 ! + ! D21 D(3,4,8,7) 168.6155 -DE/DX = 0.0 ! + ! D22 D(3,4,8,9) -72.5113 -DE/DX = 0.0 ! + ! D23 D(3,4,8,16) 48.0791 -DE/DX = 0.0 ! + ! D24 D(5,4,8,7) -17.6037 -DE/DX = 0.0 ! + ! D25 D(5,4,8,9) 101.2694 -DE/DX = 0.0 ! + ! D26 D(5,4,8,16) -138.1402 -DE/DX = 0.0 ! + ! D27 D(4,5,6,7) 26.8768 -DE/DX = 0.0 ! + ! D28 D(4,5,6,12) -90.2492 -DE/DX = 0.0 ! + ! D29 D(4,5,6,13) 149.8163 -DE/DX = 0.0 ! + ! D30 D(10,5,6,7) 147.8091 -DE/DX = 0.0 ! + ! D31 D(10,5,6,12) 30.6831 -DE/DX = 0.0 ! + ! D32 D(10,5,6,13) -89.2514 -DE/DX = 0.0 ! + ! D33 D(11,5,6,7) -92.9347 -DE/DX = 0.0 ! + ! D34 D(11,5,6,12) 149.9393 -DE/DX = 0.0 ! + ! D35 D(11,5,6,13) 30.0048 -DE/DX = 0.0 ! + ! D36 D(4,5,11,17) -26.6284 -DE/DX = 0.0 ! + ! D37 D(4,5,11,18) 156.0554 -DE/DX = 0.0 ! + ! D38 D(6,5,11,17) 88.0136 -DE/DX = 0.0 ! + ! D39 D(6,5,11,18) -89.3026 -DE/DX = 0.0 ! + ! D40 D(10,5,11,17) -150.2931 -DE/DX = 0.0 ! + ! D41 D(10,5,11,18) 32.3907 -DE/DX = 0.0 ! + ! D42 D(5,6,7,8) -37.4606 -DE/DX = 0.0 ! + ! D43 D(5,6,7,14) -159.1634 -DE/DX = 0.0 ! + ! D44 D(5,6,7,15) 79.3208 -DE/DX = 0.0 ! + ! D45 D(12,6,7,8) 78.2891 -DE/DX = 0.0 ! + ! D46 D(12,6,7,14) -43.4137 -DE/DX = 0.0 ! + ! D47 D(12,6,7,15) -164.9295 -DE/DX = 0.0 ! + ! D48 D(13,6,7,8) -159.6976 -DE/DX = 0.0 ! + ! D49 D(13,6,7,14) 78.5996 -DE/DX = 0.0 ! + ! D50 D(13,6,7,15) -42.9162 -DE/DX = 0.0 ! + ! D51 D(6,7,8,4) 33.5812 -DE/DX = 0.0 ! + ! D52 D(6,7,8,9) -85.5302 -DE/DX = 0.0 ! + ! D53 D(6,7,8,16) 152.7195 -DE/DX = 0.0 ! + ! D54 D(14,7,8,4) 155.2449 -DE/DX = 0.0 ! + ! D55 D(14,7,8,9) 36.1334 -DE/DX = 0.0 ! + ! D56 D(14,7,8,16) -85.6169 -DE/DX = 0.0 ! + ! D57 D(15,7,8,4) -83.4775 -DE/DX = 0.0 ! + ! D58 D(15,7,8,9) 157.4111 -DE/DX = 0.0 ! + ! D59 D(15,7,8,16) 35.6608 -DE/DX = 0.0 ! + ! D60 D(5,11,18,19) 176.2724 -DE/DX = 0.0 ! + ! D61 D(17,11,18,19) -1.1299 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.110111D+01 0.279875D+01 0.933562D+01 + x -0.847593D+00 -0.215437D+01 -0.718619D+01 + y -0.507613D+00 -0.129022D+01 -0.430372D+01 + z -0.486173D+00 -0.123573D+01 -0.412195D+01 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.136403D+03 0.202128D+02 0.224898D+02 + aniso 0.449190D+02 0.665631D+01 0.740615D+01 + xx 0.150032D+03 0.222324D+02 0.247369D+02 + yx 0.152195D+02 0.225530D+01 0.250936D+01 + yy 0.142095D+03 0.210563D+02 0.234283D+02 + zx -0.435898D+01 -0.645935D+00 -0.718699D+00 + zy -0.112347D+02 -0.166481D+01 -0.185235D+01 + zz 0.117082D+03 0.173498D+02 0.193042D+02 + + ---------------------------------------------------------------------- + + 1 1.92213181 -2.38044681 -2.69344934 + 6 2.30790983 -0.45172827 -3.27645231 + 6 1.41372542 1.48431179 -1.91183295 + 7 0.00762927 1.33651369 0.25432279 + 6 -0.68093675 -1.02692692 1.38154075 + 6 -1.81806325 -0.25037229 3.94704375 + 6 -2.89612346 2.37717608 3.40664743 + 6 -0.94899339 3.52794660 1.61800983 + 1 0.56460046 4.47225119 2.66909322 + 1 0.94483430 -2.28087507 1.61028669 + 6 -2.65988601 -2.43066211 -0.16883055 + 1 -0.29479048 -0.13708600 5.32850033 + 1 -3.21764814 -1.59286183 4.63319895 + 1 -3.15956573 3.49239415 5.11340837 + 1 -4.70994748 2.20985405 2.44443835 + 1 -1.78293033 4.89294264 0.31852066 + 8 -4.18909795 -1.46816707 -1.54043152 + 8 -2.57289400 -4.92557513 0.26472908 + 1 -3.93053303 -5.72743360 -0.66941171 + 1 1.78905844 3.40950825 -2.51552654 + 6 3.83104282 -0.09847423 -5.63690112 + 1 2.91289108 -0.95991519 -7.27436615 + 1 4.09759383 1.90383559 -6.04905383 + 1 5.70079801 -0.96232317 -5.48021745 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.110111D+01 0.279875D+01 0.933562D+01 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.110111D+01 0.279875D+01 0.933562D+01 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.136403D+03 0.202128D+02 0.224898D+02 + aniso 0.449190D+02 0.665631D+01 0.740615D+01 + xx 0.125309D+03 0.185688D+02 0.206606D+02 + yx -0.499332D+01 -0.739933D+00 -0.823287D+00 + yy 0.138714D+03 0.205552D+02 0.228708D+02 + zx -0.200049D+02 -0.296441D+01 -0.329836D+01 + zy 0.120273D+02 0.178227D+01 0.198304D+01 + zz 0.145187D+03 0.215144D+02 0.239380D+02 + + 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8,-0.00000163,0.00000945,-0.00000072,-0.00000075,0.00000359,-0.0000026 + 6,-0.00000247,-0.00000652,-0.00000750,0.00001044,0.00000837,-0.0000224 + 5,0.00003385,-0.00002024,0.00000062,-0.00000685,0.00000421,-0.00000465 + ,-0.00000490,-0.00000609,0.00000793,0.00000912,-0.00000397,-0.00000310 + ,0.00000308,0.00000060,-0.00000224,0.00000425,-0.00000093,-0.00000431, + 0.00000101,0.00000364\\\@ + + + MUD THROWN IS GROUND LOST -- FROM A TEA BAG + Job cpu time: 0 days 10 hours 15 minutes 4.6 seconds. + Elapsed time: 0 days 0 hours 25 minutes 40.8 seconds. + File lengths (MBytes): RWF= 1160 Int= 0 D2E= 0 Chk= 40 Scr= 16 + Normal termination of Gaussian 16 at Mon Dec 31 18:39:21 2018. diff --git a/goodvibes/examples/gconf_ee_boltz/aminox_cat_conf280_R.log b/goodvibes/examples/gconf_ee_boltz/aminox_cat_conf280_R.log new file mode 100755 index 0000000..0b21c69 --- /dev/null +++ b/goodvibes/examples/gconf_ee_boltz/aminox_cat_conf280_R.log @@ -0,0 +1,10079 @@ + Entering Gaussian System, Link 0=/projects/jvalegre@colostate.edu/g16/g16 + Initial command: + /projects/jvalegre@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54760.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/" + Entering Link 1 = /projects/jvalegre@colostate.edu/g16/l1.exe PID= 54762. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 31-Dec-2018 + ****************************************** + %mem=96GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ---------------------------------------------------------------------- + #opt=(maxcycles=200) freq=noraman def2tzvpp empiricaldispersion=gd3 m0 + 62x scrf=(solvent=Chloroform,smd) + ---------------------------------------------------------------------- + 1/6=200,18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=44,7=202,11=2,25=1,30=1,70=32201,71=1,72=7,74=-55,124=31/1,2,3; + 4//1; + 5/5=2,38=5,53=7/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=44,7=202,11=2,25=1,30=1,70=32205,71=1,72=7,74=-55,124=31/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=7/2; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ------------------ + aminox_cat_conf280 + ------------------ + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + H -0.1606 2.3998 -0.1483 + C 0.7858 2.0344 -0.5362 + C 1.0546 0.7238 -0.5571 + N 0.2574 -0.3212 -0.128 + C -1.2012 -0.2254 0.1989 + C -1.7343 -1.6305 -0.0864 + C -0.5454 -2.5256 0.2263 + C 0.6364 -1.7323 -0.3147 + H 1.5597 -1.9744 0.2214 + H -1.7006 0.5244 -0.4241 + C -1.4177 0.1428 1.6745 + H -2.6157 -1.8972 0.5042 + H -1.9929 -1.7213 -1.1485 + H -0.628 -3.5149 -0.2324 + H -0.4476 -2.659 1.3103 + H 0.779 -1.9383 -1.3819 + O -2.5098 0.2471 2.214 + O -0.2487 0.3191 2.3426 + H 0.4706 0.197 1.6765 + H 2.0165 0.3829 -0.9429 + C 1.7321 3.0834 -1.0242 + H 1.268 3.656 -1.8331 + H 2.667 2.6567 -1.4009 + H 1.9754 3.7728 -0.2099 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0861 estimate D2E/DX2 ! + ! R2 R(2,3) 1.338 estimate D2E/DX2 ! + ! R3 R(2,21) 1.4947 estimate D2E/DX2 ! + ! R4 R(3,4) 1.3826 estimate D2E/DX2 ! + ! R5 R(3,20) 1.091 estimate D2E/DX2 ! + ! R6 R(4,5) 1.4979 estimate D2E/DX2 ! + ! R7 R(4,8) 1.473 estimate D2E/DX2 ! + ! R8 R(5,6) 1.5297 estimate D2E/DX2 ! + ! R9 R(5,10) 1.0953 estimate D2E/DX2 ! + ! R10 R(5,11) 1.5362 estimate D2E/DX2 ! + ! R11 R(6,7) 1.5207 estimate D2E/DX2 ! + ! R12 R(6,12) 1.094 estimate D2E/DX2 ! + ! R13 R(6,13) 1.0969 estimate D2E/DX2 ! + ! R14 R(7,8) 1.5227 estimate D2E/DX2 ! + ! R15 R(7,14) 1.0936 estimate D2E/DX2 ! + ! R16 R(7,15) 1.0965 estimate D2E/DX2 ! + ! R17 R(8,9) 1.0948 estimate D2E/DX2 ! + ! R18 R(8,16) 1.0962 estimate D2E/DX2 ! + ! R19 R(11,17) 1.2225 estimate D2E/DX2 ! + ! R20 R(11,18) 1.3579 estimate D2E/DX2 ! + ! R21 R(18,19) 0.9879 estimate D2E/DX2 ! + ! R22 R(21,22) 1.0943 estimate D2E/DX2 ! + ! R23 R(21,23) 1.0945 estimate D2E/DX2 ! + ! R24 R(21,24) 1.0943 estimate D2E/DX2 ! + ! A1 A(1,2,3) 120.674 estimate D2E/DX2 ! + ! A2 A(1,2,21) 115.6049 estimate D2E/DX2 ! + ! A3 A(3,2,21) 123.7208 estimate D2E/DX2 ! + ! A4 A(2,3,4) 128.2887 estimate D2E/DX2 ! + ! A5 A(2,3,20) 119.2547 estimate D2E/DX2 ! + ! A6 A(4,3,20) 112.4534 estimate D2E/DX2 ! + ! A7 A(3,4,5) 125.5113 estimate D2E/DX2 ! + ! A8 A(3,4,8) 122.4359 estimate D2E/DX2 ! + ! A9 A(5,4,8) 109.8459 estimate D2E/DX2 ! + ! A10 A(4,5,6) 103.8817 estimate D2E/DX2 ! + ! A11 A(4,5,10) 111.3239 estimate D2E/DX2 ! + ! A12 A(4,5,11) 111.236 estimate D2E/DX2 ! + ! A13 A(6,5,10) 111.3349 estimate D2E/DX2 ! + ! A14 A(6,5,11) 110.4999 estimate D2E/DX2 ! + ! A15 A(10,5,11) 108.5432 estimate D2E/DX2 ! + ! A16 A(5,6,7) 103.2889 estimate D2E/DX2 ! + ! A17 A(5,6,12) 113.8302 estimate D2E/DX2 ! + ! A18 A(5,6,13) 109.8035 estimate D2E/DX2 ! + ! A19 A(7,6,12) 112.0482 estimate D2E/DX2 ! + ! A20 A(7,6,13) 109.5545 estimate D2E/DX2 ! + ! A21 A(12,6,13) 108.2167 estimate D2E/DX2 ! + ! A22 A(6,7,8) 103.1245 estimate D2E/DX2 ! + ! A23 A(6,7,14) 112.7792 estimate D2E/DX2 ! + ! A24 A(6,7,15) 110.1584 estimate D2E/DX2 ! + ! A25 A(8,7,14) 112.3889 estimate D2E/DX2 ! + ! A26 A(8,7,15) 110.205 estimate D2E/DX2 ! + ! A27 A(14,7,15) 108.1393 estimate D2E/DX2 ! + ! A28 A(4,8,7) 104.7358 estimate D2E/DX2 ! + ! A29 A(4,8,9) 111.5175 estimate D2E/DX2 ! + ! A30 A(4,8,16) 109.6874 estimate D2E/DX2 ! + ! A31 A(7,8,9) 111.4301 estimate D2E/DX2 ! + ! A32 A(7,8,16) 110.4226 estimate D2E/DX2 ! + ! A33 A(9,8,16) 108.9939 estimate D2E/DX2 ! + ! A34 A(5,11,17) 124.7666 estimate D2E/DX2 ! + ! A35 A(5,11,18) 112.4816 estimate D2E/DX2 ! + ! A36 A(17,11,18) 122.7394 estimate D2E/DX2 ! + ! A37 A(11,18,19) 106.2016 estimate D2E/DX2 ! + ! A38 A(2,21,22) 109.8804 estimate D2E/DX2 ! + ! A39 A(2,21,23) 112.3052 estimate D2E/DX2 ! + ! A40 A(2,21,24) 109.8737 estimate D2E/DX2 ! + ! A41 A(22,21,23) 108.1693 estimate D2E/DX2 ! + ! A42 A(22,21,24) 108.3416 estimate D2E/DX2 ! + ! A43 A(23,21,24) 108.1669 estimate D2E/DX2 ! + ! D1 D(1,2,3,4) -0.1101 estimate D2E/DX2 ! + ! D2 D(1,2,3,20) -179.411 estimate D2E/DX2 ! + ! D3 D(21,2,3,4) 179.7011 estimate D2E/DX2 ! + ! D4 D(21,2,3,20) 0.4001 estimate D2E/DX2 ! + ! D5 D(1,2,21,22) -59.6473 estimate D2E/DX2 ! + ! D6 D(1,2,21,23) 179.9052 estimate D2E/DX2 ! + ! D7 D(1,2,21,24) 59.4653 estimate D2E/DX2 ! + ! D8 D(3,2,21,22) 120.5328 estimate D2E/DX2 ! + ! D9 D(3,2,21,23) 0.0853 estimate D2E/DX2 ! + ! D10 D(3,2,21,24) -120.3546 estimate D2E/DX2 ! + ! D11 D(2,3,4,5) 13.3673 estimate D2E/DX2 ! + ! D12 D(2,3,4,8) 174.745 estimate D2E/DX2 ! + ! D13 D(20,3,4,5) -167.2926 estimate D2E/DX2 ! + ! D14 D(20,3,4,8) -5.9149 estimate D2E/DX2 ! + ! D15 D(3,4,5,6) 152.0344 estimate D2E/DX2 ! + ! D16 D(3,4,5,10) 32.1151 estimate D2E/DX2 ! + ! D17 D(3,4,5,11) -89.0802 estimate D2E/DX2 ! + ! D18 D(8,4,5,6) -11.3155 estimate D2E/DX2 ! + ! D19 D(8,4,5,10) -131.2347 estimate D2E/DX2 ! + ! D20 D(8,4,5,11) 107.57 estimate D2E/DX2 ! + ! D21 D(3,4,8,7) -176.96 estimate D2E/DX2 ! + ! D22 D(3,4,8,9) 62.3901 estimate D2E/DX2 ! + ! D23 D(3,4,8,16) -58.4497 estimate D2E/DX2 ! + ! D24 D(5,4,8,7) -13.0022 estimate D2E/DX2 ! + ! D25 D(5,4,8,9) -133.6521 estimate D2E/DX2 ! + ! D26 D(5,4,8,16) 105.5081 estimate D2E/DX2 ! + ! D27 D(4,5,6,7) 31.0705 estimate D2E/DX2 ! + ! D28 D(4,5,6,12) 152.8049 estimate D2E/DX2 ! + ! D29 D(4,5,6,13) -85.7102 estimate D2E/DX2 ! + ! D30 D(10,5,6,7) 150.9824 estimate D2E/DX2 ! + ! D31 D(10,5,6,12) -87.2833 estimate D2E/DX2 ! + ! D32 D(10,5,6,13) 34.2016 estimate D2E/DX2 ! + ! D33 D(11,5,6,7) -88.3183 estimate D2E/DX2 ! + ! D34 D(11,5,6,12) 33.416 estimate D2E/DX2 ! + ! D35 D(11,5,6,13) 154.901 estimate D2E/DX2 ! + ! D36 D(4,5,11,17) -177.7549 estimate D2E/DX2 ! + ! D37 D(4,5,11,18) 0.9916 estimate D2E/DX2 ! + ! D38 D(6,5,11,17) -62.9146 estimate D2E/DX2 ! + ! D39 D(6,5,11,18) 115.8318 estimate D2E/DX2 ! + ! D40 D(10,5,11,17) 59.4359 estimate D2E/DX2 ! + ! D41 D(10,5,11,18) -121.8176 estimate D2E/DX2 ! + ! D42 D(5,6,7,8) -39.1554 estimate D2E/DX2 ! + ! D43 D(5,6,7,14) -160.6289 estimate D2E/DX2 ! + ! D44 D(5,6,7,15) 78.45 estimate D2E/DX2 ! + ! D45 D(12,6,7,8) -162.0814 estimate D2E/DX2 ! + ! D46 D(12,6,7,14) 76.4451 estimate D2E/DX2 ! + ! D47 D(12,6,7,15) -44.4761 estimate D2E/DX2 ! + ! D48 D(13,6,7,8) 77.8011 estimate D2E/DX2 ! + ! D49 D(13,6,7,14) -43.6724 estimate D2E/DX2 ! + ! D50 D(13,6,7,15) -164.5935 estimate D2E/DX2 ! + ! D51 D(6,7,8,4) 32.2277 estimate D2E/DX2 ! + ! D52 D(6,7,8,9) 152.9356 estimate D2E/DX2 ! + ! D53 D(6,7,8,16) -85.7833 estimate D2E/DX2 ! + ! D54 D(14,7,8,4) 153.965 estimate D2E/DX2 ! + ! D55 D(14,7,8,9) -85.3271 estimate D2E/DX2 ! + ! D56 D(14,7,8,16) 35.954 estimate D2E/DX2 ! + ! D57 D(15,7,8,4) -85.3449 estimate D2E/DX2 ! + ! D58 D(15,7,8,9) 35.363 estimate D2E/DX2 ! + ! D59 D(15,7,8,16) 156.6441 estimate D2E/DX2 ! + ! D60 D(5,11,18,19) 2.3089 estimate D2E/DX2 ! + ! D61 D(17,11,18,19) -178.9153 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 144 maximum allowed number of steps= 144. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.160600 2.399800 -0.148300 + 2 6 0 0.785800 2.034400 -0.536200 + 3 6 0 1.054600 0.723800 -0.557100 + 4 7 0 0.257400 -0.321200 -0.128000 + 5 6 0 -1.201200 -0.225400 0.198900 + 6 6 0 -1.734300 -1.630500 -0.086400 + 7 6 0 -0.545400 -2.525600 0.226300 + 8 6 0 0.636400 -1.732300 -0.314700 + 9 1 0 1.559700 -1.974400 0.221400 + 10 1 0 -1.700600 0.524400 -0.424100 + 11 6 0 -1.417700 0.142800 1.674500 + 12 1 0 -2.615700 -1.897200 0.504200 + 13 1 0 -1.992900 -1.721300 -1.148500 + 14 1 0 -0.628000 -3.514900 -0.232400 + 15 1 0 -0.447600 -2.659000 1.310300 + 16 1 0 0.779000 -1.938300 -1.381900 + 17 8 0 -2.509800 0.247100 2.214000 + 18 8 0 -0.248700 0.319100 2.342600 + 19 1 0 0.470600 0.197000 1.676500 + 20 1 0 2.016500 0.382900 -0.942900 + 21 6 0 1.732100 3.083400 -1.024200 + 22 1 0 1.268000 3.656000 -1.833100 + 23 1 0 2.667000 2.656700 -1.400900 + 24 1 0 1.975400 3.772800 -0.209900 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.086120 0.000000 + 3 C 2.110167 1.338044 0.000000 + 4 N 2.752994 2.448405 1.382635 0.000000 + 5 C 2.845184 3.097618 2.561474 1.497850 0.000000 + 6 C 4.327087 4.470427 3.679980 2.383876 1.529672 + 7 C 4.954590 4.811143 3.705714 2.372635 2.392017 + 8 C 4.211549 3.776164 2.503213 1.472991 2.431318 + 9 H 4.714842 4.152512 2.853326 2.133339 3.268345 + 10 H 2.442292 2.911160 2.765606 2.153248 1.095322 + 11 C 3.161795 3.649761 3.380809 2.504049 1.536177 + 12 H 4.991741 5.301897 4.633260 3.337388 2.211093 + 13 H 4.619652 4.711833 3.951648 2.839991 2.163329 + 14 H 5.933735 5.734619 4.571996 3.315803 3.366807 + 15 H 5.272698 5.192190 4.145736 2.833909 2.779484 + 16 H 4.606922 4.061724 2.800540 2.111716 3.058455 + 17 O 3.966525 4.649626 4.539954 3.669513 2.448738 + 18 O 3.246792 3.507126 3.204783 2.601920 2.408150 + 19 H 2.929272 2.893343 2.368025 1.889499 2.270823 + 20 H 3.072302 2.099400 1.091011 2.062584 3.468044 + 21 C 2.194726 1.494667 2.498980 3.816964 4.587851 + 22 H 2.541159 2.131678 3.204920 4.443737 5.029040 + 23 H 3.103277 2.161915 2.654795 4.036624 5.082207 + 24 H 2.539964 2.131585 3.203876 4.440616 5.122842 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.520680 0.000000 + 8 C 2.383842 1.522714 0.000000 + 9 H 3.326176 2.176072 1.094760 0.000000 + 10 H 2.181461 3.325659 3.250574 4.158152 0.000000 + 11 C 2.519047 3.158884 3.419392 3.931787 2.151691 + 12 H 1.093985 2.181343 3.357669 4.185678 2.750145 + 13 H 1.096893 2.152262 2.758362 3.815973 2.377680 + 14 H 2.190018 1.093592 2.187040 2.713873 4.183678 + 15 H 2.159671 1.096547 2.162049 2.384037 3.835647 + 16 H 2.844246 2.164547 1.096215 1.783639 3.623629 + 17 O 3.068977 3.936710 4.495656 5.046419 2.773314 + 18 O 3.450795 3.557959 3.471727 3.609701 3.131260 + 19 H 3.362909 3.247751 2.777511 2.831684 3.038720 + 20 H 4.342335 4.048423 2.602572 2.668543 3.755797 + 21 C 5.925897 6.181556 4.989480 5.211773 4.323428 + 22 H 6.325492 6.763263 5.633670 6.000622 4.539249 + 23 H 6.283266 6.310588 4.956459 5.030413 4.957496 + 24 H 6.555362 6.798128 5.666571 5.778333 4.910291 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.639395 0.000000 + 13 H 3.431480 1.774891 0.000000 + 14 H 4.199841 2.666549 2.432939 0.000000 + 15 H 2.987276 2.435322 3.051709 1.773424 0.000000 + 16 H 4.300936 3.883690 2.790160 2.405549 3.044979 + 17 O 1.222547 2.744568 3.930419 4.866075 3.676243 + 18 O 1.357940 3.727518 4.403776 4.634010 3.158209 + 19 H 1.889079 3.909630 4.210621 4.316135 3.022239 + 20 H 4.324599 5.361924 4.532683 4.763511 4.516841 + 21 C 5.084422 6.785702 6.080807 7.052275 6.570855 + 22 H 5.644361 7.168272 6.325939 7.588074 7.259716 + 23 H 5.697592 7.230099 6.398848 7.093029 6.731122 + 24 H 5.314225 7.330555 6.842040 7.738783 7.039175 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.340662 0.000000 + 18 O 4.474810 2.265898 0.000000 + 19 H 3.742783 3.028894 0.987922 0.000000 + 20 H 2.666851 5.520131 3.991204 3.047232 0.000000 + 21 C 5.123848 6.043530 4.785422 4.149273 2.716651 + 22 H 5.633728 6.501645 5.556235 4.991775 3.473599 + 23 H 4.967789 6.758175 5.289563 4.510509 2.408958 + 24 H 5.951607 6.198618 4.836313 4.313847 3.468487 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.094339 0.000000 + 23 H 1.094538 1.772738 0.000000 + 24 H 1.094327 1.774496 1.772702 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.997656 1.158089 -0.774960 + 2 6 0 2.399847 0.258192 -0.318797 + 3 6 0 1.584300 -0.706112 0.123203 + 4 7 0 0.202488 -0.741083 0.090775 + 5 6 0 -0.672704 0.178698 -0.703956 + 6 6 0 -1.926801 -0.653342 -0.977540 + 7 6 0 -2.020727 -1.555684 0.242880 + 8 6 0 -0.568049 -1.922994 0.513929 + 9 1 0 -0.403984 -2.151604 1.571908 + 10 1 0 -0.186178 0.484600 -1.636396 + 11 6 0 -1.028117 1.439701 0.098162 + 12 1 0 -2.832260 -0.055389 -1.116821 + 13 1 0 -1.778280 -1.265040 -1.875840 + 14 1 0 -2.647831 -2.435154 0.071955 + 15 1 0 -2.435799 -1.000323 1.092413 + 16 1 0 -0.274078 -2.790512 -0.088299 + 17 8 0 -1.760180 2.334916 -0.298444 + 18 8 0 -0.456996 1.449600 1.330121 + 19 1 0 0.091920 0.630117 1.386071 + 20 1 0 2.012894 -1.596091 0.586398 + 21 6 0 3.890136 0.191812 -0.225733 + 22 1 0 4.328564 0.252333 -1.226581 + 23 1 0 4.236235 -0.734733 0.243037 + 24 1 0 4.263820 1.033526 0.365393 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5096507 0.8322121 0.6285241 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 644.4738511087 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 644.4729378807 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 644.4683498586 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18868 LenP2D= 39817. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.87D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9590832. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1786. + Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 800 430. + Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1786. + Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1215 1150. + Error on total polarization charges = 0.03670 + SCF Done: E(RM062X) = -517.869374057 A.U. after 13 cycles + NFock= 13 Conv=0.51D-08 -V/T= 2.0055 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.88 + (included in total energy above) + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.66460 -19.61964 -14.77075 -10.67882 -10.59476 + Alpha occ. eigenvalues -- -10.57030 -10.57005 -10.54409 -10.53834 -10.52355 + Alpha occ. eigenvalues -- -10.52292 -1.22006 -1.13675 -1.06330 -0.91739 + Alpha occ. eigenvalues -- -0.86099 -0.84888 -0.77112 -0.71860 -0.68215 + Alpha occ. eigenvalues -- -0.67584 -0.64889 -0.60745 -0.59049 -0.54907 + Alpha occ. eigenvalues -- -0.54202 -0.52404 -0.51730 -0.48968 -0.48451 + Alpha occ. eigenvalues -- -0.47388 -0.45529 -0.45390 -0.43252 -0.41847 + Alpha occ. eigenvalues -- -0.41636 -0.40808 -0.40483 -0.39030 -0.38218 + Alpha occ. eigenvalues -- -0.35059 -0.25174 + Alpha virt. eigenvalues -- 0.03753 0.06067 0.06451 0.09168 0.09463 + Alpha virt. eigenvalues -- 0.10400 0.11311 0.12144 0.12776 0.14365 + Alpha virt. eigenvalues -- 0.15179 0.15599 0.15799 0.16835 0.17381 + Alpha virt. eigenvalues -- 0.17711 0.18431 0.19223 0.20788 0.21476 + Alpha virt. eigenvalues -- 0.23260 0.23507 0.24236 0.25057 0.25162 + Alpha virt. eigenvalues -- 0.26171 0.27221 0.29275 0.29909 0.30514 + Alpha virt. eigenvalues -- 0.31075 0.32479 0.33322 0.33786 0.35283 + Alpha virt. eigenvalues -- 0.35503 0.37029 0.37186 0.38231 0.40612 + Alpha virt. eigenvalues -- 0.41284 0.41699 0.42383 0.43039 0.44112 + Alpha virt. eigenvalues -- 0.44125 0.45068 0.45393 0.46085 0.46705 + Alpha virt. eigenvalues -- 0.47140 0.47834 0.48150 0.48670 0.48785 + Alpha virt. eigenvalues -- 0.49868 0.50921 0.51216 0.51816 0.52863 + Alpha virt. eigenvalues -- 0.54316 0.54451 0.55606 0.55817 0.56841 + Alpha virt. eigenvalues -- 0.58492 0.59385 0.60967 0.62056 0.63529 + Alpha virt. eigenvalues -- 0.64446 0.66162 0.66408 0.68148 0.68764 + Alpha virt. eigenvalues -- 0.70103 0.71318 0.72092 0.74235 0.75197 + Alpha virt. eigenvalues -- 0.75425 0.77740 0.81136 0.81974 0.83924 + Alpha virt. eigenvalues -- 0.84241 0.84937 0.86026 0.87510 0.87619 + Alpha virt. eigenvalues -- 0.89040 0.91132 0.92099 0.93166 0.94185 + Alpha virt. eigenvalues -- 0.94674 0.95866 0.96514 0.97393 0.99247 + Alpha virt. eigenvalues -- 0.99625 1.01711 1.02703 1.03182 1.03506 + Alpha virt. eigenvalues -- 1.04620 1.05563 1.06683 1.07645 1.09511 + Alpha virt. eigenvalues -- 1.11477 1.11612 1.12853 1.13464 1.14034 + Alpha virt. eigenvalues -- 1.15411 1.16427 1.17199 1.17371 1.18808 + Alpha virt. eigenvalues -- 1.19803 1.20500 1.20562 1.22944 1.24398 + Alpha virt. eigenvalues -- 1.25754 1.27322 1.28131 1.29763 1.30139 + Alpha virt. eigenvalues -- 1.32016 1.32634 1.33992 1.35583 1.37831 + Alpha virt. eigenvalues -- 1.38581 1.39473 1.40386 1.41532 1.43940 + Alpha virt. eigenvalues -- 1.44250 1.45669 1.46736 1.47885 1.49169 + Alpha virt. eigenvalues -- 1.49728 1.50387 1.50553 1.51762 1.52619 + Alpha virt. eigenvalues -- 1.52986 1.54217 1.56637 1.57337 1.58298 + Alpha virt. eigenvalues -- 1.59255 1.59454 1.60988 1.62030 1.63379 + Alpha virt. eigenvalues -- 1.64781 1.65965 1.67271 1.68170 1.69851 + Alpha virt. eigenvalues -- 1.71203 1.73486 1.73960 1.74682 1.76970 + Alpha virt. eigenvalues -- 1.77481 1.80581 1.81864 1.83450 1.84958 + Alpha virt. eigenvalues -- 1.85610 1.87915 1.91409 1.92967 1.94020 + Alpha virt. eigenvalues -- 1.98516 1.99833 2.00863 2.04206 2.07131 + Alpha virt. eigenvalues -- 2.09245 2.11094 2.11744 2.13986 2.15311 + Alpha virt. eigenvalues -- 2.16792 2.18260 2.21232 2.21984 2.24937 + Alpha virt. eigenvalues -- 2.27746 2.29045 2.31324 2.33235 2.35439 + Alpha virt. eigenvalues -- 2.40178 2.41699 2.43945 2.46391 2.47667 + Alpha virt. eigenvalues -- 2.48668 2.51972 2.52941 2.53332 2.54958 + Alpha virt. eigenvalues -- 2.57518 2.58486 2.60273 2.61014 2.63231 + Alpha virt. eigenvalues -- 2.63640 2.65276 2.66792 2.68594 2.70127 + Alpha virt. eigenvalues -- 2.70998 2.72307 2.73807 2.74852 2.76155 + Alpha virt. eigenvalues -- 2.77360 2.79044 2.80343 2.80976 2.82477 + Alpha virt. eigenvalues -- 2.83630 2.84234 2.86189 2.87698 2.88816 + Alpha virt. eigenvalues -- 2.89876 2.92107 2.92629 2.94045 2.94965 + Alpha virt. eigenvalues -- 2.96003 2.96450 2.97723 2.98087 2.99777 + Alpha virt. eigenvalues -- 3.01042 3.01690 3.02115 3.02817 3.04955 + Alpha virt. eigenvalues -- 3.05740 3.07233 3.07554 3.08254 3.09970 + Alpha virt. eigenvalues -- 3.11346 3.12164 3.13478 3.14842 3.15118 + Alpha virt. eigenvalues -- 3.16479 3.18378 3.18769 3.19485 3.20050 + Alpha virt. eigenvalues -- 3.20516 3.22217 3.22703 3.24032 3.25681 + Alpha virt. eigenvalues -- 3.26303 3.26962 3.29019 3.29788 3.30874 + Alpha virt. eigenvalues -- 3.31717 3.32050 3.33263 3.36320 3.37058 + Alpha virt. eigenvalues -- 3.37716 3.39240 3.40680 3.41916 3.42609 + Alpha virt. eigenvalues -- 3.44608 3.44719 3.45489 3.47464 3.48644 + Alpha virt. eigenvalues -- 3.49702 3.50634 3.51664 3.52562 3.54421 + Alpha virt. eigenvalues -- 3.54545 3.55755 3.57542 3.57884 3.59367 + Alpha virt. eigenvalues -- 3.59778 3.60258 3.61035 3.62478 3.63385 + Alpha virt. eigenvalues -- 3.64153 3.67099 3.68213 3.69172 3.70191 + Alpha virt. eigenvalues -- 3.71491 3.72099 3.74245 3.76342 3.76733 + Alpha virt. eigenvalues -- 3.77409 3.78974 3.79707 3.82247 3.82420 + Alpha virt. eigenvalues -- 3.83233 3.84375 3.86330 3.86454 3.87594 + Alpha virt. eigenvalues -- 3.88420 3.91046 3.91744 3.92806 3.93589 + Alpha virt. eigenvalues -- 3.93777 3.95189 3.97008 3.98784 3.99439 + Alpha virt. eigenvalues -- 4.01040 4.01777 4.02761 4.03472 4.04967 + Alpha virt. eigenvalues -- 4.05473 4.06396 4.07129 4.08342 4.10275 + Alpha virt. eigenvalues -- 4.10716 4.12827 4.13670 4.15419 4.15898 + Alpha virt. eigenvalues -- 4.16188 4.17978 4.18807 4.21335 4.21612 + Alpha virt. eigenvalues -- 4.22167 4.23615 4.26254 4.27235 4.28816 + Alpha virt. eigenvalues -- 4.30226 4.30490 4.32465 4.33277 4.35718 + Alpha virt. eigenvalues -- 4.37853 4.38818 4.39154 4.42106 4.42251 + Alpha virt. eigenvalues -- 4.43633 4.45109 4.48066 4.49559 4.50564 + Alpha virt. eigenvalues -- 4.54807 4.56043 4.58412 4.59697 4.62354 + Alpha virt. eigenvalues -- 4.64289 4.64589 4.66034 4.67564 4.68847 + Alpha virt. eigenvalues -- 4.69370 4.71969 4.73822 4.74894 4.75917 + Alpha virt. eigenvalues -- 4.78485 4.79321 4.81350 4.82276 4.85972 + Alpha virt. eigenvalues -- 4.86924 4.87263 4.88090 4.89681 4.92970 + Alpha virt. eigenvalues -- 4.95371 4.96649 4.97935 5.01627 5.05234 + Alpha virt. eigenvalues -- 5.06340 5.07869 5.09562 5.13566 5.14354 + Alpha virt. eigenvalues -- 5.15768 5.19044 5.19495 5.20651 5.20752 + Alpha virt. eigenvalues -- 5.22614 5.24071 5.26112 5.27389 5.29542 + Alpha virt. eigenvalues -- 5.30988 5.31307 5.32389 5.32956 5.34812 + Alpha virt. eigenvalues -- 5.36194 5.39303 5.41285 5.41940 5.44590 + Alpha virt. eigenvalues -- 5.46539 5.48641 5.50657 5.51349 5.53622 + Alpha virt. eigenvalues -- 5.55107 5.56622 5.57173 5.58880 5.60304 + Alpha virt. eigenvalues -- 5.61548 5.62539 5.63812 5.68153 5.70393 + Alpha virt. eigenvalues -- 5.71468 5.75204 5.82338 5.89884 5.92275 + Alpha virt. eigenvalues -- 5.96888 6.00641 6.04022 6.15713 6.28183 + Alpha virt. eigenvalues -- 6.32501 6.34038 6.44145 6.47639 6.53430 + Alpha virt. eigenvalues -- 6.62117 6.75021 6.77442 6.82737 6.83503 + Alpha virt. eigenvalues -- 6.98971 7.07256 7.13654 7.33932 7.48874 + Alpha virt. eigenvalues -- 23.06623 23.10370 23.38626 23.46786 23.52420 + Alpha virt. eigenvalues -- 23.54971 23.60031 23.71948 33.38999 44.06329 + Alpha virt. eigenvalues -- 44.15725 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 H 0.510123 0.419409 -0.041653 -0.002180 0.008802 0.000474 + 2 C 0.419409 5.153254 0.580032 -0.070774 -0.006913 0.001884 + 3 C -0.041653 0.580032 4.973214 0.304372 -0.073044 0.005939 + 4 N -0.002180 -0.070774 0.304372 6.865014 0.123905 -0.032079 + 5 C 0.008802 -0.006913 -0.073044 0.123905 5.638426 0.180277 + 6 C 0.000474 0.001884 0.005939 -0.032079 0.180277 5.188640 + 7 C -0.000029 0.000461 0.004444 -0.038115 -0.003327 0.162819 + 8 C 0.000096 -0.001399 -0.055275 0.231870 -0.056974 -0.022236 + 9 H -0.000033 -0.000770 -0.001538 -0.045270 0.002570 0.013357 + 10 H -0.002451 0.004858 -0.005391 -0.026811 0.423506 -0.027455 + 11 C -0.003367 -0.000104 0.017246 -0.029137 0.178567 -0.005022 + 12 H 0.000003 0.000038 -0.000290 0.004579 -0.035055 0.437787 + 13 H -0.000022 0.000255 0.000360 0.000367 -0.047508 0.445901 + 14 H 0.000002 -0.000003 -0.000283 0.005738 0.007032 -0.035336 + 15 H 0.000003 -0.000003 -0.000655 -0.000802 0.022097 -0.066574 + 16 H 0.000003 0.003223 -0.010217 -0.048581 0.004024 -0.015463 + 17 O 0.000391 -0.000436 -0.000190 0.008358 -0.113359 -0.005743 + 18 O -0.000904 0.007542 -0.005199 -0.021160 -0.129015 -0.007609 + 19 H -0.000068 -0.005273 -0.004517 0.042368 -0.007367 -0.000032 + 20 H 0.003259 -0.030262 0.418394 -0.022607 0.008527 -0.000721 + 21 C -0.018549 0.275479 -0.065033 0.006215 -0.002244 0.000034 + 22 H -0.003055 -0.051329 0.000378 -0.000251 0.000069 0.000008 + 23 H 0.003960 -0.063762 0.008155 0.000537 0.000173 0.000001 + 24 H -0.002205 -0.046861 -0.007474 0.000228 -0.000118 -0.000004 + 7 8 9 10 11 12 + 1 H -0.000029 0.000096 -0.000033 -0.002451 -0.003367 0.000003 + 2 C 0.000461 -0.001399 -0.000770 0.004858 -0.000104 0.000038 + 3 C 0.004444 -0.055275 -0.001538 -0.005391 0.017246 -0.000290 + 4 N -0.038115 0.231870 -0.045270 -0.026811 -0.029137 0.004579 + 5 C -0.003327 -0.056974 0.002570 0.423506 0.178567 -0.035055 + 6 C 0.162819 -0.022236 0.013357 -0.027455 -0.005022 0.437787 + 7 C 5.154535 0.220847 -0.043282 0.014413 -0.016474 -0.045863 + 8 C 0.220847 5.044670 0.446536 -0.000784 0.001756 0.009905 + 9 H -0.043282 0.446536 0.531791 -0.000784 0.003002 -0.000149 + 10 H 0.014413 -0.000784 -0.000784 0.499082 -0.055367 0.001656 + 11 C -0.016474 0.001756 0.003002 -0.055367 4.511599 -0.004145 + 12 H -0.045863 0.009905 -0.000149 0.001656 -0.004145 0.495953 + 13 H -0.042971 -0.001882 -0.000300 -0.007879 0.001344 -0.012703 + 14 H 0.440801 -0.038151 0.000885 -0.000156 0.000332 -0.001601 + 15 H 0.459397 -0.055366 -0.009429 0.000359 -0.005781 -0.003429 + 16 H -0.014578 0.418068 -0.038548 0.002288 -0.002036 -0.000408 + 17 O 0.001460 -0.000659 -0.000013 0.005003 0.707609 0.009990 + 18 O 0.004725 0.004832 0.000347 0.004253 0.355585 0.001121 + 19 H 0.000737 -0.002641 -0.003055 0.002017 -0.038150 -0.000269 + 20 H 0.000746 -0.004572 0.000247 -0.000121 -0.000232 0.000020 + 21 C 0.000048 -0.000220 -0.000004 0.000050 0.000432 0.000002 + 22 H -0.000011 0.000056 0.000013 -0.000270 0.000084 0.000000 + 23 H 0.000005 0.000118 -0.000003 -0.000023 -0.000019 -0.000000 + 24 H 0.000005 -0.000030 -0.000022 0.000152 -0.000153 -0.000000 + 13 14 15 16 17 18 + 1 H -0.000022 0.000002 0.000003 0.000003 0.000391 -0.000904 + 2 C 0.000255 -0.000003 -0.000003 0.003223 -0.000436 0.007542 + 3 C 0.000360 -0.000283 -0.000655 -0.010217 -0.000190 -0.005199 + 4 N 0.000367 0.005738 -0.000802 -0.048581 0.008358 -0.021160 + 5 C -0.047508 0.007032 0.022097 0.004024 -0.113359 -0.129015 + 6 C 0.445901 -0.035336 -0.066574 -0.015463 -0.005743 -0.007609 + 7 C -0.042971 0.440801 0.459397 -0.014578 0.001460 0.004725 + 8 C -0.001882 -0.038151 -0.055366 0.418068 -0.000659 0.004832 + 9 H -0.000300 0.000885 -0.009429 -0.038548 -0.000013 0.000347 + 10 H -0.007879 -0.000156 0.000359 0.002288 0.005003 0.004253 + 11 C 0.001344 0.000332 -0.005781 -0.002036 0.707609 0.355585 + 12 H -0.012703 -0.001601 -0.003429 -0.000408 0.009990 0.001121 + 13 H 0.529310 -0.005921 0.005282 0.001440 -0.000439 -0.000504 + 14 H -0.005921 0.513318 -0.014338 -0.005953 -0.000063 0.000124 + 15 H 0.005282 -0.014338 0.529439 0.006019 -0.000185 0.001334 + 16 H 0.001440 -0.005953 0.006019 0.558196 0.000029 -0.000120 + 17 O -0.000439 -0.000063 -0.000185 0.000029 7.852446 -0.086041 + 18 O -0.000504 0.000124 0.001334 -0.000120 -0.086041 7.879255 + 19 H -0.000028 0.000054 0.000665 0.001021 0.005304 0.322438 + 20 H -0.000006 -0.000023 -0.000017 -0.001188 0.000008 0.000027 + 21 C -0.000007 -0.000001 -0.000002 -0.000045 -0.000007 0.000295 + 22 H -0.000001 0.000000 -0.000000 -0.000039 -0.000000 -0.000008 + 23 H 0.000000 -0.000000 0.000000 -0.000002 0.000000 -0.000002 + 24 H 0.000000 0.000000 0.000000 0.000021 0.000000 0.000038 + 19 20 21 22 23 24 + 1 H -0.000068 0.003259 -0.018549 -0.003055 0.003960 -0.002205 + 2 C -0.005273 -0.030262 0.275479 -0.051329 -0.063762 -0.046861 + 3 C -0.004517 0.418394 -0.065033 0.000378 0.008155 -0.007474 + 4 N 0.042368 -0.022607 0.006215 -0.000251 0.000537 0.000228 + 5 C -0.007367 0.008527 -0.002244 0.000069 0.000173 -0.000118 + 6 C -0.000032 -0.000721 0.000034 0.000008 0.000001 -0.000004 + 7 C 0.000737 0.000746 0.000048 -0.000011 0.000005 0.000005 + 8 C -0.002641 -0.004572 -0.000220 0.000056 0.000118 -0.000030 + 9 H -0.003055 0.000247 -0.000004 0.000013 -0.000003 -0.000022 + 10 H 0.002017 -0.000121 0.000050 -0.000270 -0.000023 0.000152 + 11 C -0.038150 -0.000232 0.000432 0.000084 -0.000019 -0.000153 + 12 H -0.000269 0.000020 0.000002 0.000000 -0.000000 -0.000000 + 13 H -0.000028 -0.000006 -0.000007 -0.000001 0.000000 0.000000 + 14 H 0.000054 -0.000023 -0.000001 0.000000 -0.000000 0.000000 + 15 H 0.000665 -0.000017 -0.000002 -0.000000 0.000000 0.000000 + 16 H 0.001021 -0.001188 -0.000045 -0.000039 -0.000002 0.000021 + 17 O 0.005304 0.000008 -0.000007 -0.000000 0.000000 0.000000 + 18 O 0.322438 0.000027 0.000295 -0.000008 -0.000002 0.000038 + 19 H 0.392779 0.000048 -0.000039 -0.000049 0.000017 0.000165 + 20 H 0.000048 0.506319 -0.004138 0.000326 0.001990 -0.000120 + 21 C -0.000039 -0.004138 4.884882 0.418975 0.433863 0.420263 + 22 H -0.000049 0.000326 0.418975 0.575485 -0.026649 -0.035554 + 23 H 0.000017 0.001990 0.433863 -0.026649 0.568910 -0.026121 + 24 H 0.000165 -0.000120 0.420263 -0.035554 -0.026121 0.575875 + Mulliken charges: + 1 + 1 H 0.127990 + 2 C -0.168547 + 3 C -0.041773 + 4 N -0.255785 + 5 C -0.123050 + 6 C -0.218849 + 7 C -0.260794 + 8 C -0.138565 + 9 H 0.144452 + 10 H 0.169853 + 11 C 0.382430 + 12 H 0.142859 + 13 H 0.135911 + 14 H 0.133544 + 15 H 0.131987 + 16 H 0.142846 + 17 O -0.383462 + 18 O -0.331355 + 19 H 0.293876 + 20 H 0.124094 + 21 C -0.350250 + 22 H 0.121823 + 23 H 0.098853 + 24 H 0.121912 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 C -0.040557 + 3 C 0.082321 + 4 N -0.255785 + 5 C 0.046803 + 6 C 0.059921 + 7 C 0.004738 + 8 C 0.148733 + 11 C 0.382430 + 17 O -0.383462 + 18 O -0.037480 + 21 C -0.007662 + Electronic spatial extent (au): = 1946.7632 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.3441 Y= -6.0502 Z= -0.4331 Tot= 6.2129 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -67.7153 YY= -75.0188 ZZ= -67.0124 + XY= 9.8786 XZ= 0.9713 YZ= -2.9488 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.2002 YY= -5.1033 ZZ= 2.9031 + XY= 9.8786 XZ= 0.9713 YZ= -2.9488 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -3.7308 YYY= -31.2064 ZZZ= 1.5536 XYY= 16.4154 + XXY= -16.1705 XXZ= 2.8531 XZZ= -3.3904 YZZ= -3.3259 + YYZ= 0.8575 XYZ= -4.9716 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1590.3544 YYYY= -799.2228 ZZZZ= -254.0957 XXXY= 22.1396 + XXXZ= 1.5195 YYYX= 49.4531 YYYZ= 0.6874 ZZZX= 3.4430 + ZZZY= -4.6230 XXYY= -413.1634 XXZZ= -311.8623 YYZZ= -174.5220 + XXYZ= 1.6529 YYXZ= 0.7717 ZZXY= 4.4423 + N-N= 6.444683498586D+02 E-N=-2.495624231958D+03 KE= 5.150451786507D+02 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18868 LenP2D= 39817. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000976143 -0.002650859 0.000539400 + 2 6 -0.002410551 -0.004944888 0.001365478 + 3 6 0.001473226 0.001640268 -0.007107996 + 4 7 -0.025409729 -0.010636959 0.013139470 + 5 6 0.013203812 0.004380366 -0.007052655 + 6 6 -0.005535247 -0.006161522 -0.003693988 + 7 6 0.002754421 -0.002559916 0.002717651 + 8 6 0.005276084 0.000892712 -0.004653217 + 9 1 -0.001079180 0.002848937 -0.002797402 + 10 1 0.002112121 0.000448762 0.003127008 + 11 6 -0.003588865 0.005559547 0.018600135 + 12 1 0.002430647 0.005247771 -0.001916083 + 13 1 0.000870902 0.002544505 0.004048779 + 14 1 0.000975852 0.003713357 0.001566603 + 15 1 -0.000137129 0.000590282 -0.002844830 + 16 1 0.001352071 -0.000501654 0.001240278 + 17 8 0.037154741 -0.002944851 -0.017575425 + 18 8 -0.019195381 -0.000316062 -0.007550558 + 19 1 -0.008161692 -0.000602389 0.007725360 + 20 1 -0.002377408 0.000950686 0.001532197 + 21 6 0.001000636 -0.000608114 -0.000020143 + 22 1 0.002564671 0.001592230 0.001598120 + 23 1 -0.002735700 0.000111983 0.001122661 + 24 1 0.000437840 0.001405807 -0.003110843 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.037154741 RMS 0.007663670 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.041202963 RMS 0.005973925 + Search for a local minimum. + Step number 1 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00287 0.00514 0.00651 0.00762 0.00836 + Eigenvalues --- 0.00994 0.01713 0.01921 0.02248 0.02444 + Eigenvalues --- 0.02675 0.02908 0.03114 0.04672 0.04931 + Eigenvalues --- 0.05253 0.05449 0.05843 0.06165 0.06405 + Eigenvalues --- 0.06648 0.06874 0.06926 0.07193 0.07477 + Eigenvalues --- 0.08317 0.09320 0.10691 0.13571 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.18988 0.20975 0.22000 0.22000 0.23171 + Eigenvalues --- 0.24996 0.25000 0.27384 0.28813 0.28860 + Eigenvalues --- 0.29103 0.31851 0.32943 0.34028 0.34067 + Eigenvalues --- 0.34104 0.34205 0.34246 0.34268 0.34293 + Eigenvalues --- 0.34316 0.34317 0.34356 0.34401 0.34696 + Eigenvalues --- 0.35265 0.48624 0.49876 0.53366 0.57645 + Eigenvalues --- 0.94264 + RFO step: Lambda=-1.26255724D-02 EMin= 2.87399156D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.08381079 RMS(Int)= 0.00414545 + Iteration 2 RMS(Cart)= 0.00548245 RMS(Int)= 0.00032328 + Iteration 3 RMS(Cart)= 0.00002221 RMS(Int)= 0.00032263 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032263 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05247 0.00016 0.00000 0.00043 0.00043 2.05289 + R2 2.52854 -0.00452 0.00000 -0.00767 -0.00767 2.52087 + R3 2.82451 0.00269 0.00000 0.00785 0.00785 2.83236 + R4 2.61280 -0.00237 0.00000 -0.00476 -0.00476 2.60804 + R5 2.06171 -0.00294 0.00000 -0.00817 -0.00817 2.05355 + R6 2.83053 -0.02378 0.00000 -0.07133 -0.07096 2.75957 + R7 2.78355 -0.00472 0.00000 -0.01266 -0.01238 2.77117 + R8 2.89066 -0.00026 0.00000 -0.00268 -0.00273 2.88793 + R9 2.06986 -0.00244 0.00000 -0.00688 -0.00688 2.06298 + R10 2.90295 0.00070 0.00000 0.00231 0.00231 2.90526 + R11 2.87367 0.00441 0.00000 0.01633 0.01599 2.88966 + R12 2.06733 -0.00427 0.00000 -0.01198 -0.01198 2.05535 + R13 2.07283 -0.00434 0.00000 -0.01230 -0.01230 2.06052 + R14 2.87751 -0.00049 0.00000 -0.00117 -0.00140 2.87612 + R15 2.06659 -0.00409 0.00000 -0.01146 -0.01146 2.05513 + R16 2.07217 -0.00290 0.00000 -0.00821 -0.00821 2.06397 + R17 2.06880 -0.00292 0.00000 -0.00821 -0.00821 2.06059 + R18 2.07155 -0.00093 0.00000 -0.00263 -0.00263 2.06892 + R19 2.31028 -0.04120 0.00000 -0.04313 -0.04313 2.26715 + R20 2.56613 -0.02356 0.00000 -0.04314 -0.04314 2.52300 + R21 1.86690 -0.01107 0.00000 -0.02164 -0.02164 1.84526 + R22 2.06800 -0.00143 0.00000 -0.00402 -0.00402 2.06398 + R23 2.06838 -0.00277 0.00000 -0.00780 -0.00780 2.06058 + R24 2.06798 -0.00133 0.00000 -0.00375 -0.00375 2.06423 + A1 2.10616 -0.00250 0.00000 -0.01514 -0.01514 2.09102 + A2 2.01769 0.00340 0.00000 0.01901 0.01901 2.03670 + A3 2.15934 -0.00090 0.00000 -0.00388 -0.00388 2.15545 + A4 2.23906 -0.00696 0.00000 -0.02992 -0.02994 2.20912 + A5 2.08139 0.00348 0.00000 0.01492 0.01490 2.09629 + A6 1.96268 0.00347 0.00000 0.01489 0.01487 1.97755 + A7 2.19059 -0.01117 0.00000 -0.04848 -0.04916 2.14142 + A8 2.13691 -0.00129 0.00000 -0.01076 -0.01204 2.12487 + A9 1.91717 0.01200 0.00000 0.04033 0.03991 1.95708 + A10 1.81308 -0.00274 0.00000 -0.00937 -0.00932 1.80376 + A11 1.94297 -0.00124 0.00000 -0.01782 -0.01774 1.92523 + A12 1.94144 0.00514 0.00000 0.04006 0.04014 1.98157 + A13 1.94316 0.00228 0.00000 0.01455 0.01453 1.95769 + A14 1.92859 -0.00023 0.00000 0.00346 0.00304 1.93163 + A15 1.89444 -0.00301 0.00000 -0.02867 -0.02840 1.86603 + A16 1.80273 -0.00148 0.00000 -0.00666 -0.00703 1.79570 + A17 1.98671 -0.00283 0.00000 -0.02746 -0.02725 1.95946 + A18 1.91643 0.00021 0.00000 -0.01149 -0.01137 1.90507 + A19 1.95561 0.00382 0.00000 0.03221 0.03211 1.98772 + A20 1.91209 0.00023 0.00000 0.00907 0.00912 1.92121 + A21 1.88874 0.00006 0.00000 0.00446 0.00369 1.89242 + A22 1.79986 -0.00235 0.00000 -0.00706 -0.00741 1.79245 + A23 1.96837 0.00138 0.00000 0.00262 0.00278 1.97115 + A24 1.92263 0.00036 0.00000 0.00471 0.00470 1.92732 + A25 1.96156 -0.00029 0.00000 -0.00593 -0.00585 1.95570 + A26 1.92344 0.00123 0.00000 0.00341 0.00355 1.92699 + A27 1.88739 -0.00032 0.00000 0.00221 0.00214 1.88953 + A28 1.82798 -0.00703 0.00000 -0.03008 -0.02962 1.79837 + A29 1.94635 0.00049 0.00000 -0.01224 -0.01200 1.93435 + A30 1.91441 0.00269 0.00000 0.01543 0.01531 1.92972 + A31 1.94482 0.00398 0.00000 0.02607 0.02572 1.97054 + A32 1.92724 0.00190 0.00000 0.00852 0.00841 1.93565 + A33 1.90230 -0.00203 0.00000 -0.00775 -0.00787 1.89443 + A34 2.17759 -0.01040 0.00000 -0.03956 -0.03957 2.13802 + A35 1.96317 0.02278 0.00000 0.08678 0.08677 2.04994 + A36 2.14221 -0.01237 0.00000 -0.04706 -0.04707 2.09514 + A37 1.85357 -0.00041 0.00000 -0.00235 -0.00235 1.85122 + A38 1.91777 0.00373 0.00000 0.02156 0.02148 1.93926 + A39 1.96010 -0.00282 0.00000 -0.01660 -0.01651 1.94359 + A40 1.91766 0.00384 0.00000 0.02251 0.02243 1.94009 + A41 1.88791 -0.00067 0.00000 -0.00441 -0.00433 1.88358 + A42 1.89092 -0.00368 0.00000 -0.02086 -0.02110 1.86982 + A43 1.88787 -0.00060 0.00000 -0.00340 -0.00331 1.88456 + D1 -0.00192 -0.00037 0.00000 -0.00902 -0.00904 -0.01096 + D2 -3.13131 0.00009 0.00000 0.00319 0.00318 -3.12813 + D3 3.13638 -0.00044 0.00000 -0.01157 -0.01156 3.12481 + D4 0.00698 0.00002 0.00000 0.00064 0.00066 0.00764 + D5 -1.04104 -0.00015 0.00000 -0.00318 -0.00332 -1.04436 + D6 3.13994 -0.00000 0.00000 -0.00147 -0.00148 3.13846 + D7 1.03787 -0.00002 0.00000 -0.00170 -0.00158 1.03628 + D8 2.10369 -0.00007 0.00000 -0.00069 -0.00081 2.10288 + D9 0.00149 0.00008 0.00000 0.00102 0.00103 0.00252 + D10 -2.10058 0.00006 0.00000 0.00079 0.00093 -2.09966 + D11 0.23330 -0.00015 0.00000 0.03331 0.03226 0.26557 + D12 3.04987 0.00008 0.00000 -0.03726 -0.03622 3.01365 + D13 -2.91981 -0.00057 0.00000 0.02181 0.02078 -2.89903 + D14 -0.10324 -0.00034 0.00000 -0.04875 -0.04771 -0.15094 + D15 2.65350 -0.00138 0.00000 -0.05210 -0.05188 2.60162 + D16 0.56051 -0.00184 0.00000 -0.05475 -0.05478 0.50573 + D17 -1.55474 -0.00069 0.00000 -0.03355 -0.03344 -1.58818 + D18 -0.19749 -0.00005 0.00000 0.01693 0.01722 -0.18027 + D19 -2.29048 -0.00050 0.00000 0.01428 0.01432 -2.27615 + D20 1.87745 0.00065 0.00000 0.03548 0.03567 1.91311 + D21 -3.08853 0.00178 0.00000 0.04688 0.04781 -3.04072 + D22 1.08891 0.00105 0.00000 0.04060 0.04113 1.13004 + D23 -1.02014 0.00147 0.00000 0.04793 0.04867 -0.97147 + D24 -0.22693 -0.00156 0.00000 -0.02747 -0.02801 -0.25494 + D25 -2.33267 -0.00229 0.00000 -0.03375 -0.03469 -2.36736 + D26 1.84146 -0.00187 0.00000 -0.02641 -0.02715 1.81431 + D27 0.54228 0.00066 0.00000 -0.00326 -0.00309 0.53920 + D28 2.66695 0.00280 0.00000 0.01662 0.01654 2.68349 + D29 -1.49592 0.00107 0.00000 -0.00511 -0.00495 -1.50088 + D30 2.63514 -0.00128 0.00000 -0.02258 -0.02240 2.61274 + D31 -1.52338 0.00086 0.00000 -0.00270 -0.00277 -1.52615 + D32 0.59693 -0.00087 0.00000 -0.02443 -0.02427 0.57266 + D33 -1.54145 -0.00372 0.00000 -0.04677 -0.04662 -1.58806 + D34 0.58322 -0.00158 0.00000 -0.02690 -0.02699 0.55623 + D35 2.70353 -0.00331 0.00000 -0.04863 -0.04849 2.65504 + D36 -3.10241 -0.00081 0.00000 -0.06538 -0.06570 3.11508 + D37 0.01731 -0.00066 0.00000 -0.05762 -0.05794 -0.04063 + D38 -1.09807 -0.00126 0.00000 -0.05107 -0.05088 -1.14894 + D39 2.02165 -0.00111 0.00000 -0.04332 -0.04312 1.97853 + D40 1.03735 -0.00055 0.00000 -0.04959 -0.04947 0.98788 + D41 -2.12612 -0.00039 0.00000 -0.04184 -0.04171 -2.16783 + D42 -0.68339 -0.00153 0.00000 -0.01517 -0.01525 -0.69864 + D43 -2.80350 -0.00042 0.00000 -0.00491 -0.00497 -2.80847 + D44 1.36921 -0.00121 0.00000 -0.01286 -0.01300 1.35621 + D45 -2.82885 0.00074 0.00000 0.00473 0.00496 -2.82390 + D46 1.33422 0.00185 0.00000 0.01498 0.01524 1.34945 + D47 -0.77625 0.00107 0.00000 0.00703 0.00721 -0.76904 + D48 1.35789 -0.00195 0.00000 -0.02780 -0.02796 1.32993 + D49 -0.76223 -0.00084 0.00000 -0.01754 -0.01768 -0.77991 + D50 -2.87270 -0.00163 0.00000 -0.02549 -0.02571 -2.89841 + D51 0.56248 0.00034 0.00000 0.02010 0.01994 0.58241 + D52 2.66923 -0.00124 0.00000 0.00101 0.00077 2.67000 + D53 -1.49720 0.00018 0.00000 0.01460 0.01451 -1.48269 + D54 2.68720 0.00037 0.00000 0.01567 0.01562 2.70282 + D55 -1.48924 -0.00121 0.00000 -0.00341 -0.00355 -1.49279 + D56 0.62752 0.00021 0.00000 0.01018 0.01019 0.63771 + D57 -1.48955 0.00063 0.00000 0.01688 0.01687 -1.47268 + D58 0.61720 -0.00096 0.00000 -0.00221 -0.00229 0.61491 + D59 2.73396 0.00046 0.00000 0.01139 0.01145 2.74541 + D60 0.04030 -0.00186 0.00000 -0.05443 -0.05442 -0.01413 + D61 -3.12266 -0.00169 0.00000 -0.04680 -0.04681 3.11371 + Item Value Threshold Converged? + Maximum Force 0.041203 0.000450 NO + RMS Force 0.005974 0.000300 NO + Maximum Displacement 0.499895 0.001800 NO + RMS Displacement 0.083490 0.001200 NO + Predicted change in Energy=-6.903196D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.191403 2.303380 -0.116822 + 2 6 0 0.758834 1.985266 -0.536343 + 3 6 0 1.067277 0.687891 -0.570995 + 4 7 0 0.292124 -0.354399 -0.104632 + 5 6 0 -1.126357 -0.204020 0.208065 + 6 6 0 -1.703589 -1.585433 -0.098486 + 7 6 0 -0.534023 -2.520306 0.211994 + 8 6 0 0.661274 -1.754490 -0.336820 + 9 1 0 1.593082 -1.999601 0.173731 + 10 1 0 -1.570862 0.575394 -0.413785 + 11 6 0 -1.394682 0.183856 1.671332 + 12 1 0 -2.600500 -1.794987 0.479965 + 13 1 0 -1.955914 -1.640668 -1.157832 + 14 1 0 -0.639324 -3.498931 -0.250519 + 15 1 0 -0.433970 -2.660464 1.290537 + 16 1 0 0.789904 -1.945884 -1.407084 + 17 8 0 -2.500675 0.374906 2.095139 + 18 8 0 -0.340184 0.289695 2.483343 + 19 1 0 0.441618 0.070197 1.941033 + 20 1 0 2.021749 0.365172 -0.978094 + 21 6 0 1.665036 3.064886 -1.045941 + 22 1 0 1.184831 3.638452 -1.841776 + 23 1 0 2.592021 2.650528 -1.443434 + 24 1 0 1.923731 3.769660 -0.252475 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.086345 0.000000 + 3 C 2.097702 1.333986 0.000000 + 4 N 2.701433 2.424505 1.380118 0.000000 + 5 C 2.695690 2.983465 2.492884 1.460302 0.000000 + 6 C 4.172519 4.359488 3.615103 2.344857 1.528225 + 7 C 4.847006 4.746754 3.670118 2.339643 2.390828 + 8 C 4.152321 3.746346 2.486947 1.466437 2.428267 + 9 H 4.667382 4.132716 2.837905 2.115813 3.258932 + 10 H 2.230926 2.725847 2.645212 2.104949 1.091682 + 11 C 3.022872 3.571629 3.367985 2.507804 1.537399 + 12 H 4.791296 5.158325 4.552119 3.283949 2.185910 + 13 H 4.444403 4.572035 3.860861 2.795960 2.148906 + 14 H 5.821111 5.666830 4.532623 3.282828 3.362134 + 15 H 5.165196 5.132551 4.114673 2.791352 2.772231 + 16 H 4.547965 4.026549 2.777185 2.115890 3.052024 + 17 O 3.734236 4.488024 4.465032 3.629133 2.405193 + 18 O 3.292099 3.633359 3.386516 2.740855 2.457378 + 19 H 3.102030 3.147302 2.661444 2.094606 2.353065 + 20 H 3.065369 2.101143 1.086689 2.066959 3.411968 + 21 C 2.211226 1.498823 2.496596 3.802953 4.477739 + 22 H 2.579128 2.149105 3.214733 4.444935 4.930317 + 23 H 3.102880 2.150805 2.633996 4.013914 4.970134 + 24 H 2.577240 2.149796 3.214384 4.437551 5.030433 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529140 0.000000 + 8 C 2.382847 1.521975 0.000000 + 9 H 3.333718 2.190246 1.090417 0.000000 + 10 H 2.187740 3.324154 3.227494 4.121446 0.000000 + 11 C 2.521520 3.191065 3.466528 3.992120 2.128862 + 12 H 1.087643 2.206405 3.362729 4.209724 2.734529 + 13 H 1.090383 2.161472 2.745303 3.807528 2.369135 + 14 H 2.194823 1.087526 2.177631 2.722428 4.182648 + 15 H 2.167258 1.092204 2.160703 2.406852 3.829885 + 16 H 2.838989 2.168907 1.094825 1.773966 3.593981 + 17 O 3.047994 3.974444 4.521800 5.107733 2.683179 + 18 O 3.469988 3.618385 3.624215 3.783213 3.160624 + 19 H 3.391557 3.263765 2.926832 2.955214 3.138546 + 20 H 4.296128 4.034138 2.599057 2.665072 3.642731 + 21 C 5.819860 6.132914 4.973608 5.209779 4.131370 + 22 H 6.218601 6.715857 5.623418 6.001381 4.360656 + 23 H 6.180980 6.264992 4.935237 5.023624 4.764027 + 24 H 6.469790 6.769044 5.667199 5.794424 4.737249 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.605604 0.000000 + 13 H 3.412922 1.766829 0.000000 + 14 H 4.222203 2.698749 2.451483 0.000000 + 15 H 3.026241 2.469803 3.057909 1.766366 0.000000 + 16 H 4.334149 3.883112 2.773949 2.406717 3.047236 + 17 O 1.199722 2.706877 3.865375 4.896259 3.759272 + 18 O 1.335113 3.669938 4.426628 4.681578 3.183555 + 19 H 1.859476 3.855919 4.275299 4.325507 2.940461 + 20 H 4.327162 5.306356 4.458419 4.747838 4.509071 + 21 C 5.004575 6.643910 5.938521 7.001890 6.530282 + 22 H 5.561478 7.017226 6.180709 7.536702 7.218604 + 23 H 5.628502 7.101010 6.259364 7.048438 6.696108 + 24 H 5.250798 7.209051 6.718851 7.707248 7.020408 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.336622 0.000000 + 18 O 4.627130 2.196743 0.000000 + 19 H 3.923744 2.962040 0.976470 0.000000 + 20 H 2.653763 5.467831 4.191178 3.332436 0.000000 + 21 C 5.099421 5.869882 4.917157 4.403059 2.724023 + 22 H 5.615135 6.303411 5.678599 5.253042 3.487225 + 23 H 4.937201 6.605718 5.439755 4.768329 2.400958 + 24 H 5.940213 6.050703 4.971937 4.549084 3.482336 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092213 0.000000 + 23 H 1.090411 1.764895 0.000000 + 24 H 1.092345 1.757574 1.765631 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.901575 1.134733 -0.720686 + 2 6 0 2.347390 0.242126 -0.290978 + 3 6 0 1.564304 -0.743429 0.150585 + 4 7 0 0.184412 -0.765404 0.138716 + 5 6 0 -0.612467 0.163999 -0.657323 + 6 6 0 -1.860670 -0.647423 -1.002369 + 7 6 0 -2.010400 -1.573029 0.205564 + 8 6 0 -0.571303 -1.967476 0.505262 + 9 1 0 -0.410516 -2.222008 1.553293 + 10 1 0 -0.060477 0.469506 -1.548245 + 11 6 0 -0.991710 1.449102 0.096520 + 12 1 0 -2.726820 -0.014717 -1.182465 + 13 1 0 -1.669036 -1.233571 -1.901614 + 14 1 0 -2.636898 -2.438227 0.001493 + 15 1 0 -2.440483 -1.030669 1.050421 + 16 1 0 -0.263045 -2.818317 -0.110926 + 17 8 0 -1.621626 2.333594 -0.413591 + 18 8 0 -0.606434 1.551714 1.370710 + 19 1 0 -0.138326 0.720529 1.579277 + 20 1 0 2.004667 -1.633076 0.592741 + 21 6 0 3.844237 0.201818 -0.225455 + 22 1 0 4.283963 0.283322 -1.221911 + 23 1 0 4.197283 -0.727734 0.222079 + 24 1 0 4.235420 1.031465 0.367740 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4559989 0.8572438 0.6374667 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 646.4754864049 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 646.4745681431 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 646.4699416536 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18887 LenP2D= 39898. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.93D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54762.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999946 0.004235 0.009387 0.001140 Ang= 1.19 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9612300. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 209. + Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1782 1513. + Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 209. + Iteration 1 A^-1*A deviation from orthogonality is 2.27D-14 for 1003 939. + Error on total polarization charges = 0.03684 + SCF Done: E(RM062X) = -517.875168521 A.U. after 12 cycles + NFock= 12 Conv=0.56D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.90 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18887 LenP2D= 39898. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000597705 -0.000273990 0.000242573 + 2 6 -0.000829683 0.003428486 -0.000400676 + 3 6 0.000717524 -0.000292369 -0.001347980 + 4 7 -0.004649804 -0.002921579 0.010743798 + 5 6 0.009479605 0.001310989 -0.001995406 + 6 6 -0.002605694 -0.003888748 0.000970116 + 7 6 -0.000521960 -0.001321982 -0.000555751 + 8 6 -0.000270609 0.002202316 -0.002001331 + 9 1 0.000075031 0.000127515 -0.000514885 + 10 1 -0.001925141 0.000390257 0.001265503 + 11 6 -0.001761463 0.002188443 0.003142420 + 12 1 0.000070424 0.000095497 -0.000043586 + 13 1 0.000387496 0.000604299 0.000172504 + 14 1 -0.000323585 -0.000136216 0.000265589 + 15 1 -0.000150706 0.000565372 -0.000205822 + 16 1 0.000158169 -0.000181428 -0.000161875 + 17 8 -0.003800949 0.000363375 -0.002658218 + 18 8 0.005157992 -0.003873785 -0.010923125 + 19 1 0.000634422 0.001887947 0.003517515 + 20 1 -0.000098575 0.000303023 0.000461396 + 21 6 -0.000830807 -0.001298100 0.000280656 + 22 1 0.000395678 0.000612002 0.000035436 + 23 1 0.000014189 -0.000336188 0.000020002 + 24 1 0.000080740 0.000444865 -0.000308853 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010923125 RMS 0.002682594 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009082574 RMS 0.001749433 + Search for a local minimum. + Step number 2 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -5.79D-03 DEPred=-6.90D-03 R= 8.39D-01 + TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0958D-01 + Trust test= 8.39D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00297 0.00511 0.00664 0.00759 0.00837 + Eigenvalues --- 0.01060 0.01694 0.01922 0.02292 0.02445 + Eigenvalues --- 0.02691 0.02910 0.03109 0.04748 0.04951 + Eigenvalues --- 0.05257 0.05432 0.05801 0.06100 0.06445 + Eigenvalues --- 0.06548 0.06790 0.06858 0.07199 0.07272 + Eigenvalues --- 0.08195 0.09172 0.10621 0.13902 0.15359 + Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16222 + Eigenvalues --- 0.19241 0.20730 0.21895 0.22060 0.22443 + Eigenvalues --- 0.24491 0.26787 0.27389 0.28229 0.29028 + Eigenvalues --- 0.30430 0.32255 0.33113 0.34038 0.34066 + Eigenvalues --- 0.34109 0.34206 0.34241 0.34276 0.34307 + Eigenvalues --- 0.34317 0.34331 0.34382 0.34665 0.34820 + Eigenvalues --- 0.35294 0.48707 0.49562 0.53290 0.57960 + Eigenvalues --- 0.94685 + RFO step: Lambda=-2.21503798D-03 EMin= 2.97012219D-03 + Quartic linear search produced a step of -0.06613. + Iteration 1 RMS(Cart)= 0.05108857 RMS(Int)= 0.00072821 + Iteration 2 RMS(Cart)= 0.00144631 RMS(Int)= 0.00024893 + Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00024893 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05289 -0.00051 -0.00003 -0.00123 -0.00126 2.05164 + R2 2.52087 0.00265 0.00051 0.00249 0.00300 2.52387 + R3 2.83236 -0.00063 -0.00052 0.00003 -0.00049 2.83188 + R4 2.60804 0.00232 0.00031 0.00332 0.00364 2.61168 + R5 2.05355 -0.00035 0.00054 -0.00281 -0.00227 2.05127 + R6 2.75957 -0.00669 0.00469 -0.03586 -0.03139 2.72818 + R7 2.77117 -0.00030 0.00082 -0.00507 -0.00429 2.76687 + R8 2.88793 0.00295 0.00018 0.01068 0.01078 2.89871 + R9 2.06298 0.00034 0.00045 -0.00066 -0.00021 2.06277 + R10 2.90526 -0.00648 -0.00015 -0.02020 -0.02035 2.88491 + R11 2.88966 -0.00043 -0.00106 0.00198 0.00102 2.89067 + R12 2.05535 -0.00010 0.00079 -0.00303 -0.00224 2.05311 + R13 2.06052 -0.00029 0.00081 -0.00361 -0.00280 2.05773 + R14 2.87612 0.00109 0.00009 0.00359 0.00393 2.88005 + R15 2.05513 0.00004 0.00076 -0.00252 -0.00176 2.05336 + R16 2.06397 -0.00030 0.00054 -0.00269 -0.00215 2.06182 + R17 2.06059 -0.00021 0.00054 -0.00245 -0.00191 2.05868 + R18 2.06892 0.00021 0.00017 -0.00002 0.00015 2.06907 + R19 2.26715 0.00262 0.00285 -0.00735 -0.00450 2.26265 + R20 2.52300 -0.00008 0.00285 -0.01007 -0.00722 2.51578 + R21 1.84526 -0.00187 0.00143 -0.00844 -0.00701 1.83825 + R22 2.06398 0.00012 0.00027 -0.00060 -0.00034 2.06365 + R23 2.06058 0.00013 0.00052 -0.00145 -0.00093 2.05964 + R24 2.06423 0.00009 0.00025 -0.00063 -0.00038 2.06385 + A1 2.09102 0.00040 0.00100 -0.00209 -0.00109 2.08993 + A2 2.03670 0.00075 -0.00126 0.00775 0.00649 2.04319 + A3 2.15545 -0.00115 0.00026 -0.00571 -0.00546 2.14999 + A4 2.20912 0.00109 0.00198 -0.00235 -0.00037 2.20874 + A5 2.09629 -0.00073 -0.00099 0.00006 -0.00093 2.09537 + A6 1.97755 -0.00036 -0.00098 0.00216 0.00117 1.97873 + A7 2.14142 -0.00151 0.00325 -0.02482 -0.02168 2.11974 + A8 2.12487 0.00007 0.00080 -0.00783 -0.00741 2.11747 + A9 1.95708 0.00103 -0.00264 0.00741 0.00293 1.96001 + A10 1.80376 0.00124 0.00062 0.01441 0.01431 1.81806 + A11 1.92523 0.00152 0.00117 0.01605 0.01718 1.94241 + A12 1.98157 -0.00328 -0.00265 -0.01842 -0.02096 1.96061 + A13 1.95769 -0.00057 -0.00096 0.00184 0.00094 1.95863 + A14 1.93163 0.00178 -0.00020 0.01034 0.01052 1.94215 + A15 1.86603 -0.00068 0.00188 -0.02273 -0.02101 1.84503 + A16 1.79570 -0.00099 0.00046 0.00225 0.00177 1.79748 + A17 1.95946 0.00099 0.00180 -0.00213 -0.00017 1.95929 + A18 1.90507 -0.00077 0.00075 -0.01363 -0.01257 1.89249 + A19 1.98772 0.00001 -0.00212 0.01409 0.01232 2.00004 + A20 1.92121 0.00074 -0.00060 -0.00374 -0.00420 1.91701 + A21 1.89242 -0.00004 -0.00024 0.00186 0.00149 1.89391 + A22 1.79245 -0.00041 0.00049 -0.00317 -0.00312 1.78933 + A23 1.97115 -0.00013 -0.00018 -0.00030 -0.00020 1.97095 + A24 1.92732 0.00005 -0.00031 -0.00130 -0.00164 1.92569 + A25 1.95570 0.00106 0.00039 0.00563 0.00608 1.96178 + A26 1.92699 -0.00062 -0.00023 -0.00296 -0.00300 1.92399 + A27 1.88953 0.00001 -0.00014 0.00174 0.00152 1.89105 + A28 1.79837 -0.00022 0.00196 -0.00746 -0.00596 1.79240 + A29 1.93435 -0.00019 0.00079 -0.00721 -0.00616 1.92819 + A30 1.92972 0.00033 -0.00101 0.00886 0.00785 1.93757 + A31 1.97054 0.00020 -0.00170 0.00359 0.00202 1.97256 + A32 1.93565 0.00013 -0.00056 0.00683 0.00636 1.94201 + A33 1.89443 -0.00024 0.00052 -0.00429 -0.00382 1.89062 + A34 2.13802 0.00026 0.00262 -0.00801 -0.00561 2.13241 + A35 2.04994 -0.00908 -0.00574 -0.01336 -0.01932 2.03063 + A36 2.09514 0.00883 0.00311 0.02185 0.02474 2.11988 + A37 1.85122 0.00635 0.00016 0.03588 0.03603 1.88725 + A38 1.93926 0.00093 -0.00142 0.01049 0.00906 1.94832 + A39 1.94359 -0.00069 0.00109 -0.00788 -0.00678 1.93680 + A40 1.94009 0.00058 -0.00148 0.00838 0.00689 1.94698 + A41 1.88358 -0.00010 0.00029 -0.00141 -0.00111 1.88246 + A42 1.86982 -0.00075 0.00140 -0.00898 -0.00760 1.86222 + A43 1.88456 -0.00001 0.00022 -0.00118 -0.00096 1.88360 + D1 -0.01096 0.00025 0.00060 0.00645 0.00705 -0.00392 + D2 -3.12813 0.00036 -0.00021 0.01319 0.01297 -3.11517 + D3 3.12481 0.00008 0.00076 -0.00208 -0.00131 3.12350 + D4 0.00764 0.00019 -0.00004 0.00465 0.00461 0.01225 + D5 -1.04436 -0.00008 0.00022 -0.00423 -0.00402 -1.04838 + D6 3.13846 -0.00012 0.00010 -0.00423 -0.00414 3.13432 + D7 1.03628 -0.00003 0.00010 -0.00309 -0.00298 1.03330 + D8 2.10288 0.00008 0.00005 0.00410 0.00415 2.10703 + D9 0.00252 0.00004 -0.00007 0.00409 0.00403 0.00655 + D10 -2.09966 0.00013 -0.00006 0.00523 0.00519 -2.09447 + D11 0.26557 0.00058 -0.00213 0.03932 0.03712 0.30269 + D12 3.01365 -0.00052 0.00240 -0.03885 -0.03639 2.97726 + D13 -2.89903 0.00047 -0.00137 0.03296 0.03151 -2.86752 + D14 -0.15094 -0.00063 0.00315 -0.04522 -0.04200 -0.19294 + D15 2.60162 0.00035 0.00343 0.01672 0.02046 2.62207 + D16 0.50573 -0.00043 0.00362 -0.00143 0.00220 0.50793 + D17 -1.58818 0.00158 0.00221 0.02878 0.03111 -1.55707 + D18 -0.18027 0.00148 -0.00114 0.09049 0.08946 -0.09081 + D19 -2.27615 0.00071 -0.00095 0.07234 0.07120 -2.20495 + D20 1.91311 0.00272 -0.00236 0.10254 0.10011 2.01323 + D21 -3.04072 0.00052 -0.00316 -0.00150 -0.00443 -3.04515 + D22 1.13004 0.00050 -0.00272 0.00222 -0.00034 1.12970 + D23 -0.97147 0.00070 -0.00322 0.00649 0.00335 -0.96812 + D24 -0.25494 -0.00098 0.00185 -0.07852 -0.07670 -0.33164 + D25 -2.36736 -0.00099 0.00229 -0.07480 -0.07261 -2.43997 + D26 1.81431 -0.00080 0.00180 -0.07052 -0.06892 1.74539 + D27 0.53920 -0.00123 0.00020 -0.06454 -0.06440 0.47479 + D28 2.68349 -0.00132 -0.00109 -0.04726 -0.04845 2.63504 + D29 -1.50088 -0.00125 0.00033 -0.05551 -0.05512 -1.55600 + D30 2.61274 0.00104 0.00148 -0.03598 -0.03465 2.57809 + D31 -1.52615 0.00095 0.00018 -0.01870 -0.01870 -1.54485 + D32 0.57266 0.00102 0.00160 -0.02695 -0.02537 0.54730 + D33 -1.58806 0.00100 0.00308 -0.05653 -0.05352 -1.64158 + D34 0.55623 0.00092 0.00178 -0.03925 -0.03756 0.51867 + D35 2.65504 0.00099 0.00321 -0.04750 -0.04423 2.61081 + D36 3.11508 -0.00052 0.00434 -0.01498 -0.01005 3.10503 + D37 -0.04063 -0.00010 0.00383 0.02456 0.02881 -0.01183 + D38 -1.14894 0.00018 0.00336 -0.00155 0.00159 -1.14736 + D39 1.97853 0.00059 0.00285 0.03799 0.04044 2.01897 + D40 0.98788 0.00011 0.00327 -0.00764 -0.00447 0.98341 + D41 -2.16783 0.00052 0.00276 0.03190 0.03438 -2.13345 + D42 -0.69864 0.00158 0.00101 0.02431 0.02523 -0.67341 + D43 -2.80847 0.00062 0.00033 0.01969 0.01999 -2.78848 + D44 1.35621 0.00066 0.00086 0.01859 0.01935 1.37557 + D45 -2.82390 0.00102 -0.00033 0.01777 0.01744 -2.80646 + D46 1.34945 0.00006 -0.00101 0.01314 0.01220 1.36165 + D47 -0.76904 0.00010 -0.00048 0.01205 0.01156 -0.75749 + D48 1.32993 0.00050 0.00185 0.00818 0.00990 1.33983 + D49 -0.77991 -0.00045 0.00117 0.00356 0.00466 -0.77524 + D50 -2.89841 -0.00041 0.00170 0.00246 0.00403 -2.89438 + D51 0.58241 0.00015 -0.00132 0.03170 0.03007 0.61249 + D52 2.67000 -0.00010 -0.00005 0.02027 0.02006 2.69006 + D53 -1.48269 -0.00018 -0.00096 0.02230 0.02126 -1.46143 + D54 2.70282 0.00030 -0.00103 0.03228 0.03103 2.73384 + D55 -1.49279 0.00004 0.00023 0.02085 0.02101 -1.47177 + D56 0.63771 -0.00003 -0.00067 0.02289 0.02222 0.65993 + D57 -1.47268 0.00059 -0.00112 0.03624 0.03498 -1.43770 + D58 0.61491 0.00033 0.00015 0.02481 0.02496 0.63987 + D59 2.74541 0.00026 -0.00076 0.02685 0.02617 2.77157 + D60 -0.01413 0.00071 0.00360 0.00229 0.00563 -0.00850 + D61 3.11371 0.00105 0.00310 0.04057 0.04393 -3.12554 + Item Value Threshold Converged? + Maximum Force 0.009083 0.000450 NO + RMS Force 0.001749 0.000300 NO + Maximum Displacement 0.210490 0.001800 NO + RMS Displacement 0.051008 0.001200 NO + Predicted change in Energy=-1.241034D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.199095 2.278120 -0.061245 + 2 6 0 0.747029 1.969216 -0.494983 + 3 6 0 1.062713 0.672314 -0.541299 + 4 7 0 0.294787 -0.378804 -0.077097 + 5 6 0 -1.115051 -0.221009 0.190670 + 6 6 0 -1.705317 -1.612005 -0.073261 + 7 6 0 -0.526199 -2.544904 0.208330 + 8 6 0 0.653430 -1.768825 -0.365189 + 9 1 0 1.601290 -2.023669 0.107484 + 10 1 0 -1.557200 0.543564 -0.450782 + 11 6 0 -1.386306 0.233290 1.622672 + 12 1 0 -2.588663 -1.805273 0.529019 + 13 1 0 -1.983033 -1.674393 -1.124303 + 14 1 0 -0.641125 -3.522891 -0.251037 + 15 1 0 -0.400311 -2.682986 1.283278 + 16 1 0 0.751002 -1.933806 -1.443185 + 17 8 0 -2.492996 0.454264 2.022718 + 18 8 0 -0.319650 0.400525 2.401531 + 19 1 0 0.472499 0.181583 1.881125 + 20 1 0 2.017845 0.359586 -0.951425 + 21 6 0 1.650179 3.051888 -1.002759 + 22 1 0 1.172674 3.637699 -1.791017 + 23 1 0 2.571014 2.633282 -1.408652 + 24 1 0 1.920483 3.753334 -0.210492 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085679 0.000000 + 3 C 2.097909 1.335574 0.000000 + 4 N 2.702483 2.427417 1.382044 0.000000 + 5 C 2.673590 2.955427 2.465048 1.443690 0.000000 + 6 C 4.171561 4.360847 3.619276 2.349726 1.533930 + 7 C 4.841614 4.742683 3.665662 2.333982 2.397404 + 8 C 4.146920 3.741465 2.481469 1.464165 2.415003 + 9 H 4.666395 4.127452 2.824767 2.108697 3.261137 + 10 H 2.237158 2.709964 2.624636 2.102441 1.091571 + 11 C 2.902822 3.471170 3.297455 2.467782 1.526629 + 12 H 4.767866 5.140252 4.540547 3.273602 2.189955 + 13 H 4.464850 4.596212 3.888894 2.821994 2.143566 + 14 H 5.820922 5.670073 4.537297 3.285037 3.364838 + 15 H 5.144006 5.110928 4.089934 2.764604 2.786750 + 16 H 4.533515 4.016552 2.775324 2.119519 3.014185 + 17 O 3.596016 4.373975 4.389167 3.588169 2.389795 + 18 O 3.099219 3.462426 3.262675 2.669923 2.430406 + 19 H 2.935865 2.986116 2.541123 2.044566 2.353727 + 20 H 3.063986 2.101005 1.085486 2.068478 3.384747 + 21 C 2.214719 1.498564 2.494079 3.803102 4.447766 + 22 H 2.592744 2.155160 3.219844 4.454269 4.904121 + 23 H 3.100831 2.145390 2.621577 4.003363 4.928680 + 24 H 2.586724 2.154300 3.215258 4.442437 5.017051 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529677 0.000000 + 8 C 2.381911 1.524056 0.000000 + 9 H 3.337032 2.192730 1.089405 0.000000 + 10 H 2.193385 3.322051 3.200211 4.108333 0.000000 + 11 C 2.526474 3.233962 3.481463 4.039231 2.103494 + 12 H 1.086460 2.214420 3.363348 4.216764 2.746081 + 13 H 1.088902 2.157792 2.745197 3.806135 2.356755 + 14 H 2.194446 1.086593 2.183037 2.721144 4.173146 + 15 H 2.165695 1.091067 2.159515 2.413213 3.841351 + 16 H 2.830856 2.175358 1.094904 1.770773 3.528459 + 17 O 3.046807 4.019366 4.532573 5.154750 2.646109 + 18 O 3.477779 3.678090 3.647973 3.850894 3.112504 + 19 H 3.432122 3.351026 2.980395 3.046820 3.112635 + 20 H 4.303519 4.031533 2.595272 2.640968 3.614614 + 21 C 5.820241 6.125964 4.963797 5.195797 4.108972 + 22 H 6.228395 6.716259 5.615435 5.986578 4.338446 + 23 H 6.171931 6.246677 4.913704 4.992617 4.725102 + 24 H 6.477045 6.769746 5.667768 5.794546 4.738633 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.607198 0.000000 + 13 H 3.397236 1.765614 0.000000 + 14 H 4.263212 2.711385 2.445456 0.000000 + 15 H 3.097102 2.475514 3.052657 1.765659 0.000000 + 16 H 4.320170 3.880654 2.764765 2.425783 3.052931 + 17 O 1.197342 2.710312 3.833404 4.941371 3.842972 + 18 O 1.331294 3.676992 4.416292 4.746858 3.281012 + 19 H 1.877399 3.891851 4.301963 4.416945 3.053682 + 20 H 4.269680 5.300778 4.491546 4.757552 4.483149 + 21 C 4.904857 6.626171 5.962611 7.003062 6.505325 + 22 H 5.458173 7.011146 6.214605 7.545559 7.202544 + 23 H 5.532565 7.076554 6.275051 7.039629 6.658676 + 24 H 5.165854 7.195650 6.747793 7.714074 7.003117 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.314027 0.000000 + 18 O 4.623553 2.206766 0.000000 + 19 H 3.950123 2.981369 0.972759 0.000000 + 20 H 2.665777 5.403903 4.087527 3.231581 0.000000 + 21 C 5.085237 5.750396 4.743326 4.235842 2.717775 + 22 H 5.598256 6.173813 5.503071 5.091130 3.487872 + 23 H 4.916496 6.493583 5.278129 4.608386 2.384270 + 24 H 5.935552 5.945576 4.804392 4.385079 3.475052 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092034 0.000000 + 23 H 1.089917 1.763636 0.000000 + 24 H 1.092144 1.752327 1.764454 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.885687 1.090338 -0.681906 + 2 6 0 2.308127 0.169275 -0.292178 + 3 6 0 1.497852 -0.801250 0.138278 + 4 7 0 0.116159 -0.773828 0.153001 + 5 6 0 -0.626885 0.177535 -0.638854 + 6 6 0 -1.942195 -0.544779 -0.956921 + 7 6 0 -2.097774 -1.509707 0.219778 + 8 6 0 -0.665732 -1.973498 0.458319 + 9 1 0 -0.487030 -2.294055 1.484044 + 10 1 0 -0.079584 0.455107 -1.541596 + 11 6 0 -0.879239 1.483882 0.109725 + 12 1 0 -2.770193 0.146450 -1.087376 + 13 1 0 -1.811883 -1.106459 -1.880632 + 14 1 0 -2.770009 -2.335642 0.003874 + 15 1 0 -2.474156 -0.980714 1.096665 + 16 1 0 -0.398329 -2.797415 -0.211362 + 17 8 0 -1.447648 2.408728 -0.395448 + 18 8 0 -0.406227 1.553732 1.352192 + 19 1 0 0.027737 0.708031 1.558889 + 20 1 0 1.914869 -1.714218 0.551637 + 21 6 0 3.802725 0.067733 -0.252695 + 22 1 0 4.239066 0.161920 -1.249327 + 23 1 0 4.117824 -0.890145 0.160947 + 24 1 0 4.242616 0.858770 0.358478 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4546899 0.8816218 0.6453060 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 649.2809069343 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 649.2799887845 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 649.2753571346 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18906 LenP2D= 39988. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.71D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54762.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999669 -0.004954 -0.006819 0.024325 Ang= -2.95 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9494523. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 1768. + Iteration 1 A*A^-1 deviation from orthogonality is 4.48D-15 for 1138 189. + Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 1768. + Iteration 1 A^-1*A deviation from orthogonality is 1.72D-14 for 1201 1138. + Error on total polarization charges = 0.03667 + SCF Done: E(RM062X) = -517.876153018 A.U. after 11 cycles + NFock= 11 Conv=0.60D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.91 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18906 LenP2D= 39988. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000097629 0.000337107 -0.000198905 + 2 6 -0.000252459 0.001432526 -0.000312354 + 3 6 0.001563207 0.000966043 -0.002268100 + 4 7 0.003766192 -0.001470180 0.002411353 + 5 6 0.000376649 -0.001607979 0.001125671 + 6 6 0.000022593 -0.000497937 -0.001037842 + 7 6 -0.000415231 0.000396961 -0.000586519 + 8 6 -0.000486126 0.000239399 -0.000314861 + 9 1 0.000361911 -0.000212321 -0.000102096 + 10 1 -0.001453864 0.000060769 -0.001079454 + 11 6 0.003617422 0.003414072 -0.003012940 + 12 1 -0.000081311 -0.000360328 0.000570037 + 13 1 -0.000538362 -0.000381552 -0.000651270 + 14 1 -0.000144275 -0.000543545 -0.000251201 + 15 1 0.000256088 0.000409936 0.000395155 + 16 1 -0.000678041 -0.000075212 -0.000362227 + 17 8 -0.006202386 0.000270763 0.003774792 + 18 8 -0.000062923 -0.000852638 0.001974164 + 19 1 -0.000088698 -0.000730143 -0.000490635 + 20 1 0.000528460 0.000187474 0.000096894 + 21 6 -0.000196901 -0.000763601 0.000317535 + 22 1 -0.000347072 -0.000113176 -0.000182448 + 23 1 0.000426973 -0.000112597 -0.000212372 + 24 1 -0.000069475 0.000006159 0.000397622 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006202386 RMS 0.001390632 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007045307 RMS 0.001003430 + Search for a local minimum. + Step number 3 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 3 + DE= -9.84D-04 DEPred=-1.24D-03 R= 7.93D-01 + TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 8.4853D-01 8.7569D-01 + Trust test= 7.93D-01 RLast= 2.92D-01 DXMaxT set to 8.49D-01 + ITU= 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00291 0.00459 0.00659 0.00836 0.00861 + Eigenvalues --- 0.01031 0.01691 0.01917 0.02320 0.02444 + Eigenvalues --- 0.02666 0.02914 0.03142 0.04736 0.04884 + Eigenvalues --- 0.05274 0.05463 0.05900 0.06099 0.06480 + Eigenvalues --- 0.06565 0.06786 0.06992 0.07198 0.07208 + Eigenvalues --- 0.08189 0.09105 0.10604 0.14309 0.15888 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16055 0.16436 + Eigenvalues --- 0.19240 0.20830 0.21807 0.21859 0.22112 + Eigenvalues --- 0.25120 0.27316 0.27917 0.28375 0.29227 + Eigenvalues --- 0.31499 0.32996 0.33807 0.34039 0.34063 + Eigenvalues --- 0.34110 0.34210 0.34273 0.34305 0.34317 + Eigenvalues --- 0.34325 0.34377 0.34551 0.34706 0.35269 + Eigenvalues --- 0.35772 0.48629 0.49843 0.53154 0.57847 + Eigenvalues --- 0.98529 + RFO step: Lambda=-1.09549722D-03 EMin= 2.90673228D-03 + Quartic linear search produced a step of -0.12463. + Iteration 1 RMS(Cart)= 0.04885384 RMS(Int)= 0.00219426 + Iteration 2 RMS(Cart)= 0.00298511 RMS(Int)= 0.00047335 + Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00047330 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047330 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05164 -0.00007 0.00016 -0.00087 -0.00071 2.05093 + R2 2.52387 0.00085 -0.00037 0.00279 0.00241 2.52628 + R3 2.83188 -0.00093 0.00006 -0.00244 -0.00238 2.82950 + R4 2.61168 0.00324 -0.00045 0.00741 0.00696 2.61864 + R5 2.05127 0.00037 0.00028 -0.00058 -0.00029 2.05098 + R6 2.72818 0.00450 0.00391 -0.00680 -0.00283 2.72534 + R7 2.76687 0.00021 0.00054 -0.00198 -0.00135 2.76553 + R8 2.89871 0.00115 -0.00134 0.00978 0.00837 2.90708 + R9 2.06277 0.00127 0.00003 0.00276 0.00278 2.06555 + R10 2.88491 0.00321 0.00254 -0.00261 -0.00007 2.88484 + R11 2.89067 -0.00033 -0.00013 -0.00057 -0.00077 2.88990 + R12 2.05311 0.00044 0.00028 -0.00045 -0.00017 2.05294 + R13 2.05773 0.00079 0.00035 0.00005 0.00040 2.05813 + R14 2.88005 0.00020 -0.00049 0.00126 0.00077 2.88082 + R15 2.05336 0.00061 0.00022 0.00022 0.00044 2.05381 + R16 2.06182 0.00037 0.00027 -0.00050 -0.00023 2.06158 + R17 2.05868 0.00032 0.00024 -0.00048 -0.00024 2.05844 + R18 2.06907 0.00031 -0.00002 0.00077 0.00075 2.06982 + R19 2.26265 0.00705 0.00056 0.00276 0.00332 2.26597 + R20 2.51578 0.00054 0.00090 -0.00406 -0.00316 2.51262 + R21 1.83825 0.00035 0.00087 -0.00383 -0.00295 1.83529 + R22 2.06365 0.00022 0.00004 0.00027 0.00031 2.06395 + R23 2.05964 0.00048 0.00012 0.00046 0.00058 2.06022 + R24 2.06385 0.00028 0.00005 0.00037 0.00041 2.06427 + A1 2.08993 0.00069 0.00014 0.00215 0.00229 2.09221 + A2 2.04319 -0.00009 -0.00081 0.00321 0.00240 2.04559 + A3 2.14999 -0.00060 0.00068 -0.00542 -0.00474 2.14525 + A4 2.20874 0.00059 0.00005 0.00139 0.00143 2.21017 + A5 2.09537 -0.00058 0.00012 -0.00280 -0.00269 2.09268 + A6 1.97873 -0.00001 -0.00015 0.00128 0.00113 1.97985 + A7 2.11974 0.00143 0.00270 -0.01505 -0.01329 2.10645 + A8 2.11747 -0.00052 0.00092 -0.01388 -0.01384 2.10362 + A9 1.96001 -0.00114 -0.00037 -0.00615 -0.00746 1.95256 + A10 1.81806 -0.00043 -0.00178 0.00954 0.00765 1.82571 + A11 1.94241 0.00014 -0.00214 0.00959 0.00758 1.94999 + A12 1.96061 0.00135 0.00261 0.00169 0.00427 1.96489 + A13 1.95863 -0.00044 -0.00012 -0.00896 -0.00911 1.94953 + A14 1.94215 -0.00035 -0.00131 0.00403 0.00270 1.94485 + A15 1.84503 -0.00025 0.00262 -0.01538 -0.01281 1.83222 + A16 1.79748 0.00019 -0.00022 -0.00048 -0.00089 1.79659 + A17 1.95929 -0.00023 0.00002 -0.00115 -0.00101 1.95828 + A18 1.89249 0.00043 0.00157 -0.00280 -0.00123 1.89127 + A19 2.00004 0.00002 -0.00154 0.00435 0.00290 2.00294 + A20 1.91701 -0.00041 0.00052 -0.00159 -0.00105 1.91596 + A21 1.89391 0.00002 -0.00019 0.00118 0.00097 1.89488 + A22 1.78933 0.00048 0.00039 -0.00288 -0.00273 1.78659 + A23 1.97095 -0.00046 0.00002 -0.00102 -0.00097 1.96998 + A24 1.92569 0.00016 0.00020 0.00015 0.00046 1.92615 + A25 1.96178 -0.00012 -0.00076 0.00461 0.00398 1.96576 + A26 1.92399 -0.00027 0.00037 -0.00423 -0.00383 1.92015 + A27 1.89105 0.00021 -0.00019 0.00290 0.00267 1.89372 + A28 1.79240 0.00077 0.00074 -0.00317 -0.00252 1.78988 + A29 1.92819 -0.00035 0.00077 -0.00238 -0.00163 1.92656 + A30 1.93757 -0.00001 -0.00098 0.00410 0.00319 1.94076 + A31 1.97256 0.00002 -0.00025 0.00343 0.00323 1.97579 + A32 1.94201 -0.00069 -0.00079 -0.00091 -0.00170 1.94031 + A33 1.89062 0.00026 0.00048 -0.00099 -0.00053 1.89009 + A34 2.13241 0.00142 0.00070 0.00157 -0.00063 2.13177 + A35 2.03063 -0.00025 0.00241 -0.00930 -0.00980 2.02082 + A36 2.11988 -0.00113 -0.00308 0.01072 0.00470 2.12457 + A37 1.88725 -0.00108 -0.00449 0.01512 0.01063 1.89789 + A38 1.94832 -0.00045 -0.00113 0.00316 0.00203 1.95035 + A39 1.93680 0.00028 0.00085 -0.00258 -0.00173 1.93507 + A40 1.94698 -0.00036 -0.00086 0.00251 0.00165 1.94863 + A41 1.88246 0.00010 0.00014 -0.00014 0.00000 1.88247 + A42 1.86222 0.00035 0.00095 -0.00337 -0.00242 1.85980 + A43 1.88360 0.00011 0.00012 0.00025 0.00037 1.88397 + D1 -0.00392 -0.00015 -0.00088 -0.00057 -0.00144 -0.00536 + D2 -3.11517 -0.00008 -0.00162 0.00542 0.00381 -3.11136 + D3 3.12350 -0.00016 0.00016 -0.00553 -0.00537 3.11814 + D4 0.01225 -0.00009 -0.00058 0.00046 -0.00011 0.01214 + D5 -1.04838 0.00003 0.00050 -0.00283 -0.00233 -1.05071 + D6 3.13432 0.00001 0.00052 -0.00303 -0.00251 3.13181 + D7 1.03330 -0.00007 0.00037 -0.00328 -0.00291 1.03039 + D8 2.10703 0.00003 -0.00052 0.00201 0.00149 2.10852 + D9 0.00655 0.00001 -0.00050 0.00181 0.00131 0.00786 + D10 -2.09447 -0.00007 -0.00065 0.00156 0.00091 -2.09356 + D11 0.30269 0.00013 -0.00463 0.03257 0.02780 0.33049 + D12 2.97726 -0.00077 0.00454 -0.05900 -0.05432 2.92295 + D13 -2.86752 0.00005 -0.00393 0.02685 0.02278 -2.84474 + D14 -0.19294 -0.00084 0.00523 -0.06471 -0.05934 -0.25228 + D15 2.62207 -0.00082 -0.00255 -0.01361 -0.01619 2.60588 + D16 0.50793 -0.00011 -0.00027 -0.01377 -0.01402 0.49391 + D17 -1.55707 -0.00078 -0.00388 -0.00187 -0.00573 -1.56281 + D18 -0.09081 -0.00007 -0.01115 0.07210 0.06085 -0.02996 + D19 -2.20495 0.00064 -0.00887 0.07194 0.06302 -2.14193 + D20 2.01323 -0.00004 -0.01248 0.08384 0.07131 2.08454 + D21 -3.04515 0.00030 0.00055 0.01886 0.01936 -3.02579 + D22 1.12970 0.00001 0.00004 0.01779 0.01779 1.14749 + D23 -0.96812 -0.00008 -0.00042 0.01793 0.01744 -0.95068 + D24 -0.33164 0.00010 0.00956 -0.06706 -0.05740 -0.38903 + D25 -2.43997 -0.00019 0.00905 -0.06812 -0.05896 -2.49893 + D26 1.74539 -0.00028 0.00859 -0.06798 -0.05931 1.68608 + D27 0.47479 0.00009 0.00803 -0.04681 -0.03883 0.43596 + D28 2.63504 0.00011 0.00604 -0.04248 -0.03645 2.59859 + D29 -1.55600 0.00028 0.00687 -0.04358 -0.03669 -1.59269 + D30 2.57809 -0.00024 0.00432 -0.03408 -0.02984 2.54824 + D31 -1.54485 -0.00022 0.00233 -0.02976 -0.02747 -1.57231 + D32 0.54730 -0.00005 0.00316 -0.03085 -0.02770 0.51959 + D33 -1.64158 -0.00109 0.00667 -0.05678 -0.05015 -1.69173 + D34 0.51867 -0.00106 0.00468 -0.05245 -0.04777 0.47089 + D35 2.61081 -0.00089 0.00551 -0.05355 -0.04801 2.56280 + D36 3.10503 0.00066 0.00125 -0.02115 -0.02004 3.08499 + D37 -0.01183 -0.00104 -0.00359 -0.15713 -0.16057 -0.17240 + D38 -1.14736 0.00076 -0.00020 -0.00547 -0.00585 -1.15320 + D39 2.01897 -0.00094 -0.00504 -0.14145 -0.14638 1.87259 + D40 0.98341 -0.00013 0.00056 -0.02385 -0.02341 0.96000 + D41 -2.13345 -0.00183 -0.00429 -0.15983 -0.16394 -2.29739 + D42 -0.67341 -0.00033 -0.00314 0.01065 0.00760 -0.66581 + D43 -2.78848 -0.00024 -0.00249 0.00744 0.00504 -2.78344 + D44 1.37557 -0.00032 -0.00241 0.00431 0.00194 1.37750 + D45 -2.80646 -0.00019 -0.00217 0.00997 0.00784 -2.79862 + D46 1.36165 -0.00010 -0.00152 0.00676 0.00528 1.36693 + D47 -0.75749 -0.00018 -0.00144 0.00362 0.00218 -0.75531 + D48 1.33983 0.00008 -0.00123 0.00652 0.00530 1.34513 + D49 -0.77524 0.00017 -0.00058 0.00331 0.00274 -0.77251 + D50 -2.89438 0.00009 -0.00050 0.00017 -0.00037 -2.89475 + D51 0.61249 0.00046 -0.00375 0.03418 0.03052 0.64301 + D52 2.69006 0.00052 -0.00250 0.03109 0.02863 2.71869 + D53 -1.46143 0.00036 -0.00265 0.03161 0.02901 -1.43242 + D54 2.73384 0.00015 -0.00387 0.03354 0.02971 2.76355 + D55 -1.47177 0.00021 -0.00262 0.03045 0.02781 -1.44396 + D56 0.65993 0.00004 -0.00277 0.03097 0.02819 0.68812 + D57 -1.43770 0.00014 -0.00436 0.03740 0.03311 -1.40458 + D58 0.63987 0.00020 -0.00311 0.03431 0.03122 0.67109 + D59 2.77157 0.00004 -0.00326 0.03483 0.03160 2.80317 + D60 -0.00850 0.00038 -0.00070 0.06284 0.06227 0.05377 + D61 -3.12554 -0.00135 -0.00547 -0.07195 -0.07755 3.08009 + Item Value Threshold Converged? + Maximum Force 0.007045 0.000450 NO + RMS Force 0.001003 0.000300 NO + Maximum Displacement 0.318889 0.001800 NO + RMS Displacement 0.049505 0.001200 NO + Predicted change in Energy=-6.415636D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.195666 2.290608 -0.067168 + 2 6 0 0.748967 1.978529 -0.500941 + 3 6 0 1.072705 0.681774 -0.529052 + 4 7 0 0.314076 -0.370602 -0.042001 + 5 6 0 -1.099442 -0.210981 0.195489 + 6 6 0 -1.694806 -1.607381 -0.053820 + 7 6 0 -0.509602 -2.537017 0.210244 + 8 6 0 0.657781 -1.752826 -0.378182 + 9 1 0 1.618883 -2.021701 0.058301 + 10 1 0 -1.538716 0.539722 -0.466498 + 11 6 0 -1.404586 0.281467 1.607883 + 12 1 0 -2.568396 -1.797340 0.563397 + 13 1 0 -1.988696 -1.673179 -1.100468 + 14 1 0 -0.629657 -3.515142 -0.248072 + 15 1 0 -0.365326 -2.672729 1.283055 + 16 1 0 0.721560 -1.892516 -1.462663 + 17 8 0 -2.520798 0.527142 1.970588 + 18 8 0 -0.377184 0.290499 2.451836 + 19 1 0 0.421503 0.012835 1.974109 + 20 1 0 2.029395 0.371681 -0.937131 + 21 6 0 1.648625 3.053312 -1.027612 + 22 1 0 1.170010 3.627453 -1.823968 + 23 1 0 2.568627 2.627687 -1.428889 + 24 1 0 1.920742 3.768808 -0.248334 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085303 0.000000 + 3 C 2.100107 1.336850 0.000000 + 4 N 2.709707 2.432729 1.385725 0.000000 + 5 C 2.672779 2.948827 2.457681 1.442190 0.000000 + 6 C 4.176353 4.362418 3.622872 2.359104 1.538359 + 7 C 4.845769 4.741301 3.662086 2.331400 2.399703 + 8 C 4.144208 3.734487 2.474309 1.463453 2.407118 + 9 H 4.680207 4.131748 2.819942 2.106824 3.269069 + 10 H 2.242510 2.702747 2.616030 2.107540 1.093044 + 11 C 2.881655 3.459039 3.296015 2.470043 1.526590 + 12 H 4.768520 5.137596 4.538400 3.272726 2.193107 + 13 H 4.471496 4.603172 3.904420 2.849529 2.146695 + 14 H 5.824758 5.669653 4.537741 3.289564 3.366738 + 15 H 5.146514 5.104751 4.074844 2.741742 2.789611 + 16 H 4.504136 3.988815 2.760780 2.121449 2.982126 + 17 O 3.559284 4.348142 4.380111 3.590678 2.390827 + 18 O 3.221610 3.582813 3.337809 2.670977 2.421619 + 19 H 3.120250 3.177587 2.671584 2.055058 2.350927 + 20 H 3.064313 2.100409 1.085330 2.072332 3.378157 + 21 C 2.214854 1.497306 2.490870 3.804686 4.438858 + 22 H 2.595875 2.155604 3.219208 4.460098 4.895119 + 23 H 3.099874 2.143282 2.614204 3.999524 4.914404 + 24 H 2.587871 2.154522 3.213681 4.445072 5.015696 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529268 0.000000 + 8 C 2.379292 1.524462 0.000000 + 9 H 3.341372 2.195241 1.089278 0.000000 + 10 H 2.191968 3.314119 3.176189 4.099601 0.000000 + 11 C 2.532436 3.270817 3.512288 4.104528 2.094694 + 12 H 1.086371 2.215959 3.361067 4.223596 2.753686 + 13 H 1.089116 2.156827 2.744427 3.805106 2.345492 + 14 H 2.193587 1.086828 2.186363 2.716646 4.161253 + 15 H 2.165575 1.090943 2.157006 2.420938 3.841565 + 16 H 2.811577 2.174801 1.095299 1.770652 3.466552 + 17 O 3.055598 4.066053 4.562712 5.224021 2.627552 + 18 O 3.408282 3.610695 3.640787 3.880664 3.150864 + 19 H 3.349084 3.237271 2.950705 3.040291 3.174371 + 20 H 4.308898 4.027840 2.589841 2.624439 3.602937 + 21 C 5.817978 6.118987 4.949999 5.189975 4.097819 + 22 H 6.224475 6.705207 5.594648 5.971379 4.325968 + 23 H 6.164696 6.231887 4.893282 4.972982 4.707022 + 24 H 6.481777 6.773499 5.665719 5.806473 4.737345 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.601315 0.000000 + 13 H 3.390722 1.766329 0.000000 + 14 H 4.296431 2.714412 2.442620 0.000000 + 15 H 3.148468 2.477445 3.052148 1.767450 0.000000 + 16 H 4.321453 3.864944 2.743134 2.435967 3.054344 + 17 O 1.199099 2.717658 3.815223 4.983866 3.918920 + 18 O 1.329621 3.567448 4.367135 4.672916 3.185421 + 19 H 1.881724 3.769129 4.254965 4.299958 2.882517 + 20 H 4.275216 5.300559 4.511450 4.759491 4.464565 + 21 C 4.893982 6.621435 5.964489 6.995916 6.494823 + 22 H 5.440751 7.007394 6.212694 7.532524 7.190489 + 23 H 5.523872 7.066758 6.274910 7.025503 6.637554 + 24 H 5.163807 7.196754 6.754632 7.717543 7.004617 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.306114 0.000000 + 18 O 4.614769 2.209679 0.000000 + 19 H 3.941040 2.986914 0.971196 0.000000 + 20 H 2.667059 5.402153 4.157320 3.345057 0.000000 + 21 C 5.050736 5.723183 4.882990 4.445296 2.710040 + 22 H 5.549929 6.134545 5.640175 5.296331 3.482108 + 23 H 4.883137 6.470778 5.403728 4.798749 2.371109 + 24 H 5.912971 5.929527 4.966892 4.614575 3.467956 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092197 0.000000 + 23 H 1.090221 1.764015 0.000000 + 24 H 1.092363 1.751057 1.765113 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.889248 1.124550 -0.648903 + 2 6 0 2.317509 0.201433 -0.271636 + 3 6 0 1.515337 -0.779768 0.153724 + 4 7 0 0.129965 -0.762437 0.179779 + 5 6 0 -0.609739 0.176747 -0.626872 + 6 6 0 -1.924225 -0.549438 -0.960530 + 7 6 0 -2.065097 -1.547958 0.189155 + 8 6 0 -0.624667 -1.994650 0.411892 + 9 1 0 -0.441794 -2.367564 1.418878 + 10 1 0 -0.060811 0.454392 -1.530385 + 11 6 0 -0.869184 1.495020 0.097918 + 12 1 0 -2.757335 0.139185 -1.069746 + 13 1 0 -1.791534 -1.084972 -1.899555 + 14 1 0 -2.727569 -2.375907 -0.049226 + 15 1 0 -2.443302 -1.047943 1.081961 + 16 1 0 -0.337759 -2.775029 -0.301110 + 17 8 0 -1.419772 2.417890 -0.434060 + 18 8 0 -0.571854 1.510839 1.393772 + 19 1 0 -0.183640 0.654005 1.635322 + 20 1 0 1.943307 -1.691890 0.557231 + 21 6 0 3.811233 0.104463 -0.235414 + 22 1 0 4.247848 0.209807 -1.230986 + 23 1 0 4.128352 -0.857168 0.168670 + 24 1 0 4.251244 0.890656 0.382282 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4423920 0.8800100 0.6445219 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.7055043548 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.7045882598 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.6999637196 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18896 LenP2D= 39974. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.74D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54762.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999943 -0.005089 0.006693 -0.006654 Ang= -1.23 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9473187. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1772. + Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 583 88. + Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1769. + Iteration 1 A^-1*A deviation from orthogonality is 5.99D-14 for 1163 1133. + Error on total polarization charges = 0.03678 + SCF Done: E(RM062X) = -517.876062301 A.U. after 11 cycles + NFock= 11 Conv=0.90D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.90 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18896 LenP2D= 39974. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000226922 0.000290566 -0.000221904 + 2 6 0.000133766 -0.001481763 -0.000236465 + 3 6 0.000703687 0.002410692 -0.000684636 + 4 7 0.004628462 -0.000465718 0.001435128 + 5 6 -0.004017852 0.006369874 -0.001288344 + 6 6 0.001359776 0.000674150 0.000149122 + 7 6 0.000031822 0.000378296 -0.000772991 + 8 6 -0.000643574 -0.001291341 -0.000178094 + 9 1 0.000288339 -0.000233644 -0.000012278 + 10 1 -0.000280798 -0.000970184 -0.002265077 + 11 6 0.000675318 -0.016324967 0.000569730 + 12 1 -0.000055405 -0.000593993 0.000516068 + 13 1 -0.000538596 -0.000175046 -0.000330909 + 14 1 0.000134796 -0.000395307 -0.000211825 + 15 1 0.000136749 -0.000019868 0.000403414 + 16 1 -0.000774322 0.000032418 -0.000294972 + 17 8 -0.002206567 0.007167892 0.001357510 + 18 8 -0.000691318 0.004707546 0.005098635 + 19 1 0.000732023 0.000371503 -0.003330173 + 20 1 0.000486176 -0.000035321 0.000082247 + 21 6 0.000372644 0.000028679 0.000046331 + 22 1 -0.000465592 -0.000334197 -0.000149585 + 23 1 0.000296870 0.000113173 -0.000144540 + 24 1 -0.000079485 -0.000223440 0.000463608 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016324967 RMS 0.002613593 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005136241 RMS 0.001156145 + Search for a local minimum. + Step number 4 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 4 3 + DE= 9.07D-05 DEPred=-6.42D-04 R=-1.41D-01 + Trust test=-1.41D-01 RLast= 3.75D-01 DXMaxT set to 4.24D-01 + ITU= -1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00218 0.00456 0.00658 0.00836 0.00951 + Eigenvalues --- 0.01691 0.01891 0.02171 0.02443 0.02655 + Eigenvalues --- 0.02908 0.03102 0.04191 0.04752 0.05026 + Eigenvalues --- 0.05367 0.05553 0.05863 0.06246 0.06473 + Eigenvalues --- 0.06759 0.06919 0.06937 0.07181 0.07208 + Eigenvalues --- 0.08171 0.09148 0.10575 0.14440 0.15919 + Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16593 + Eigenvalues --- 0.19215 0.20391 0.21230 0.21867 0.22122 + Eigenvalues --- 0.24969 0.27241 0.27868 0.28144 0.29061 + Eigenvalues --- 0.31295 0.32202 0.32975 0.34038 0.34063 + Eigenvalues --- 0.34101 0.34156 0.34200 0.34273 0.34303 + Eigenvalues --- 0.34317 0.34323 0.34379 0.34506 0.34698 + Eigenvalues --- 0.35274 0.47727 0.49724 0.53233 0.58002 + Eigenvalues --- 0.94696 + RFO step: Lambda=-1.12522624D-03 EMin= 2.17873344D-03 + Quartic linear search produced a step of -0.53052. + Iteration 1 RMS(Cart)= 0.03523247 RMS(Int)= 0.00130819 + Iteration 2 RMS(Cart)= 0.00150430 RMS(Int)= 0.00009970 + Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00009969 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009969 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05093 0.00019 0.00038 -0.00038 -0.00000 2.05092 + R2 2.52628 -0.00158 -0.00128 0.00166 0.00038 2.52666 + R3 2.82950 -0.00030 0.00126 -0.00402 -0.00276 2.82674 + R4 2.61864 0.00155 -0.00369 0.01039 0.00670 2.62534 + R5 2.05098 0.00041 0.00016 0.00124 0.00139 2.05237 + R6 2.72534 0.00514 0.00150 0.01760 0.01910 2.74444 + R7 2.76553 0.00125 0.00071 0.00144 0.00217 2.76769 + R8 2.90708 -0.00001 -0.00444 0.00925 0.00479 2.91187 + R9 2.06555 0.00082 -0.00148 0.00544 0.00396 2.06951 + R10 2.88484 0.00240 0.00004 0.01049 0.01052 2.89536 + R11 2.88990 0.00004 0.00041 -0.00245 -0.00205 2.88785 + R12 2.05294 0.00044 0.00009 0.00162 0.00171 2.05465 + R13 2.05813 0.00048 -0.00021 0.00272 0.00251 2.06064 + R14 2.88082 -0.00048 -0.00041 -0.00203 -0.00242 2.87839 + R15 2.05381 0.00043 -0.00024 0.00231 0.00207 2.05588 + R16 2.06158 0.00042 0.00012 0.00130 0.00143 2.06301 + R17 2.05844 0.00031 0.00013 0.00108 0.00121 2.05964 + R18 2.06982 0.00024 -0.00040 0.00144 0.00105 2.07086 + R19 2.26597 0.00394 -0.00176 0.01017 0.00841 2.27437 + R20 2.51262 0.00118 0.00168 0.00085 0.00252 2.51514 + R21 1.83529 0.00213 0.00157 0.00095 0.00252 1.83781 + R22 2.06395 0.00014 -0.00016 0.00091 0.00075 2.06470 + R23 2.06022 0.00026 -0.00031 0.00184 0.00153 2.06175 + R24 2.06427 0.00017 -0.00022 0.00111 0.00089 2.06516 + A1 2.09221 0.00023 -0.00121 0.00501 0.00380 2.09601 + A2 2.04559 -0.00033 -0.00127 -0.00045 -0.00172 2.04386 + A3 2.14525 0.00010 0.00251 -0.00459 -0.00208 2.14317 + A4 2.21017 -0.00032 -0.00076 0.00294 0.00218 2.21235 + A5 2.09268 0.00011 0.00143 -0.00407 -0.00265 2.09003 + A6 1.97985 0.00021 -0.00060 0.00097 0.00038 1.98023 + A7 2.10645 0.00117 0.00705 -0.00913 -0.00208 2.10437 + A8 2.10362 0.00005 0.00734 -0.01909 -0.01154 2.09208 + A9 1.95256 -0.00135 0.00396 -0.01557 -0.01142 1.94114 + A10 1.82571 -0.00055 -0.00406 0.00552 0.00147 1.82718 + A11 1.94999 0.00027 -0.00402 0.00592 0.00184 1.95183 + A12 1.96489 0.00014 -0.00227 0.01174 0.00947 1.97436 + A13 1.94953 -0.00048 0.00483 -0.01815 -0.01334 1.93619 + A14 1.94485 -0.00051 -0.00143 -0.00317 -0.00452 1.94033 + A15 1.83222 0.00109 0.00680 -0.00227 0.00446 1.83667 + A16 1.79659 0.00085 0.00047 0.00181 0.00235 1.79894 + A17 1.95828 -0.00012 0.00054 0.00012 0.00067 1.95895 + A18 1.89127 -0.00005 0.00065 0.00339 0.00398 1.89525 + A19 2.00294 -0.00039 -0.00154 -0.00406 -0.00561 1.99733 + A20 1.91596 -0.00037 0.00056 -0.00078 -0.00026 1.91570 + A21 1.89488 0.00011 -0.00051 -0.00003 -0.00054 1.89434 + A22 1.78659 0.00044 0.00145 -0.00251 -0.00102 1.78557 + A23 1.96998 -0.00018 0.00051 -0.00145 -0.00099 1.96899 + A24 1.92615 0.00005 -0.00024 0.00179 0.00157 1.92772 + A25 1.96576 -0.00027 -0.00211 0.00347 0.00139 1.96715 + A26 1.92015 -0.00013 0.00203 -0.00516 -0.00317 1.91698 + A27 1.89372 0.00009 -0.00142 0.00339 0.00197 1.89570 + A28 1.78988 0.00076 0.00134 0.00007 0.00137 1.79125 + A29 1.92656 -0.00015 0.00086 0.00101 0.00184 1.92841 + A30 1.94076 -0.00023 -0.00169 0.00063 -0.00102 1.93974 + A31 1.97579 -0.00023 -0.00171 0.00259 0.00086 1.97665 + A32 1.94031 -0.00048 0.00090 -0.00649 -0.00555 1.93476 + A33 1.89009 0.00033 0.00028 0.00208 0.00236 1.89244 + A34 2.13177 0.00218 0.00034 0.01009 0.00989 2.14167 + A35 2.02082 0.00078 0.00520 -0.00603 -0.00136 2.01947 + A36 2.12457 -0.00238 -0.00249 0.00049 -0.00253 2.12205 + A37 1.89789 -0.00433 -0.00564 -0.00841 -0.01405 1.88384 + A38 1.95035 -0.00075 -0.00108 -0.00321 -0.00429 1.94606 + A39 1.93507 0.00058 0.00092 0.00222 0.00314 1.93821 + A40 1.94863 -0.00059 -0.00088 -0.00260 -0.00348 1.94515 + A41 1.88247 0.00012 -0.00000 0.00098 0.00098 1.88345 + A42 1.85980 0.00062 0.00128 0.00151 0.00279 1.86259 + A43 1.88397 0.00006 -0.00019 0.00131 0.00112 1.88508 + D1 -0.00536 -0.00026 0.00077 -0.00796 -0.00719 -0.01255 + D2 -3.11136 -0.00020 -0.00202 -0.00189 -0.00391 -3.11527 + D3 3.11814 -0.00025 0.00285 -0.01026 -0.00742 3.11072 + D4 0.01214 -0.00019 0.00006 -0.00420 -0.00414 0.00800 + D5 -1.05071 0.00007 0.00124 -0.00120 0.00003 -1.05068 + D6 3.13181 0.00002 0.00133 -0.00179 -0.00046 3.13135 + D7 1.03039 -0.00005 0.00154 -0.00322 -0.00167 1.02872 + D8 2.10852 0.00005 -0.00079 0.00100 0.00020 2.10872 + D9 0.00786 0.00000 -0.00069 0.00040 -0.00029 0.00756 + D10 -2.09356 -0.00007 -0.00048 -0.00102 -0.00150 -2.09506 + D11 0.33049 -0.00008 -0.01475 0.02070 0.00603 0.33652 + D12 2.92295 -0.00075 0.02882 -0.07596 -0.04722 2.87572 + D13 -2.84474 -0.00014 -0.01209 0.01488 0.00287 -2.84186 + D14 -0.25228 -0.00081 0.03148 -0.08178 -0.05038 -0.30266 + D15 2.60588 -0.00005 0.00859 -0.01951 -0.01105 2.59484 + D16 0.49391 0.00073 0.00744 -0.00428 0.00312 0.49702 + D17 -1.56281 -0.00095 0.00304 -0.01329 -0.01031 -1.57311 + D18 -0.02996 0.00024 -0.03228 0.07073 0.03837 0.00842 + D19 -2.14193 0.00102 -0.03343 0.08597 0.05253 -2.08940 + D20 2.08454 -0.00065 -0.03783 0.07696 0.03911 2.12365 + D21 -3.02579 -0.00012 -0.01027 0.01947 0.00906 -3.01673 + D22 1.14749 -0.00020 -0.00944 0.01592 0.00638 1.15388 + D23 -0.95068 -0.00036 -0.00925 0.01222 0.00286 -0.94782 + D24 -0.38903 -0.00004 0.03045 -0.06735 -0.03686 -0.42590 + D25 -2.49893 -0.00012 0.03128 -0.07091 -0.03954 -2.53847 + D26 1.68608 -0.00028 0.03147 -0.07461 -0.04306 1.64302 + D27 0.43596 -0.00039 0.02060 -0.04474 -0.02417 0.41179 + D28 2.59859 -0.00038 0.01934 -0.04843 -0.02909 2.56950 + D29 -1.59269 -0.00035 0.01946 -0.04616 -0.02670 -1.61939 + D30 2.54824 -0.00067 0.01583 -0.04404 -0.02824 2.52000 + D31 -1.57231 -0.00066 0.01457 -0.04773 -0.03316 -1.60548 + D32 0.51959 -0.00063 0.01470 -0.04545 -0.03077 0.48882 + D33 -1.69173 0.00006 0.02661 -0.06063 -0.03403 -1.72576 + D34 0.47089 0.00007 0.02535 -0.06432 -0.03895 0.43194 + D35 2.56280 0.00010 0.02547 -0.06204 -0.03656 2.52624 + D36 3.08499 -0.00201 0.01063 -0.14402 -0.13345 2.95155 + D37 -0.17240 0.00332 0.08519 -0.10040 -0.01511 -0.18751 + D38 -1.15320 -0.00296 0.00310 -0.13146 -0.12842 -1.28162 + D39 1.87259 0.00237 0.07766 -0.08784 -0.01008 1.86251 + D40 0.96000 -0.00314 0.01242 -0.15650 -0.14420 0.81579 + D41 -2.29739 0.00219 0.08698 -0.11288 -0.02587 -2.32326 + D42 -0.66581 -0.00010 -0.00403 0.00620 0.00224 -0.66356 + D43 -2.78344 0.00003 -0.00267 0.00435 0.00173 -2.78172 + D44 1.37750 0.00001 -0.00103 -0.00029 -0.00127 1.37623 + D45 -2.79862 -0.00031 -0.00416 0.00709 0.00295 -2.79567 + D46 1.36693 -0.00018 -0.00280 0.00524 0.00243 1.36937 + D47 -0.75531 -0.00021 -0.00115 0.00060 -0.00056 -0.75587 + D48 1.34513 0.00011 -0.00281 0.01066 0.00788 1.35301 + D49 -0.77251 0.00024 -0.00145 0.00881 0.00736 -0.76514 + D50 -2.89475 0.00022 0.00019 0.00417 0.00437 -2.89038 + D51 0.64301 0.00014 -0.01619 0.03806 0.02194 0.66495 + D52 2.71869 0.00031 -0.01519 0.04057 0.02540 2.74409 + D53 -1.43242 0.00020 -0.01539 0.04031 0.02495 -1.40747 + D54 2.76355 0.00007 -0.01576 0.03653 0.02082 2.78437 + D55 -1.44396 0.00024 -0.01475 0.03905 0.02429 -1.41967 + D56 0.68812 0.00013 -0.01496 0.03878 0.02383 0.71195 + D57 -1.40458 -0.00009 -0.01757 0.03956 0.02204 -1.38254 + D58 0.67109 0.00008 -0.01656 0.04207 0.02551 0.69660 + D59 2.80317 -0.00003 -0.01676 0.04181 0.02505 2.82822 + D60 0.05377 -0.00170 -0.03303 -0.02024 -0.05302 0.00075 + D61 3.08009 0.00394 0.04114 0.02388 0.06476 -3.13833 + Item Value Threshold Converged? + Maximum Force 0.005136 0.000450 NO + RMS Force 0.001156 0.000300 NO + Maximum Displacement 0.231732 0.001800 NO + RMS Displacement 0.034837 0.001200 NO + Predicted change in Energy=-9.184464D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.195592 2.295649 -0.081315 + 2 6 0 0.752702 1.980052 -0.504417 + 3 6 0 1.082632 0.684419 -0.518164 + 4 7 0 0.329050 -0.370748 -0.019364 + 5 6 0 -1.096703 -0.216585 0.210048 + 6 6 0 -1.686366 -1.618232 -0.039037 + 7 6 0 -0.493073 -2.542604 0.199571 + 8 6 0 0.659212 -1.746254 -0.398878 + 9 1 0 1.632196 -2.029614 0.002280 + 10 1 0 -1.540775 0.520747 -0.467058 + 11 6 0 -1.428827 0.280820 1.620648 + 12 1 0 -2.546433 -1.821362 0.594361 + 13 1 0 -2.000343 -1.683081 -1.081284 + 14 1 0 -0.615614 -3.518320 -0.265771 + 15 1 0 -0.328756 -2.684911 1.269410 + 16 1 0 0.687360 -1.859667 -1.488484 + 17 8 0 -2.529664 0.649769 1.937760 + 18 8 0 -0.416613 0.284203 2.484857 + 19 1 0 0.372680 -0.046630 2.022928 + 20 1 0 2.043483 0.377214 -0.920576 + 21 6 0 1.652614 3.050936 -1.034440 + 22 1 0 1.174520 3.613394 -1.839939 + 23 1 0 2.578739 2.626702 -1.425173 + 24 1 0 1.913568 3.774203 -0.257863 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085301 0.000000 + 3 C 2.102559 1.337052 0.000000 + 4 N 2.718227 2.437420 1.389268 0.000000 + 5 C 2.684812 2.959050 2.468118 1.452298 0.000000 + 6 C 4.188396 4.371875 3.633059 2.370339 1.540896 + 7 C 4.855521 4.743625 3.662195 2.332548 2.403091 + 8 C 4.143491 3.728973 2.470159 1.464601 2.407055 + 9 H 4.696349 4.136143 2.817598 2.109620 3.282854 + 10 H 2.260220 2.718641 2.629005 2.119301 1.095139 + 11 C 2.911543 3.487458 3.323378 2.490845 1.532159 + 12 H 4.788817 5.151927 4.548270 3.278619 2.196525 + 13 H 4.481892 4.618504 3.927709 2.876798 2.152838 + 14 H 5.832039 5.671097 4.539908 3.295500 3.370357 + 15 H 5.162186 5.106652 4.066918 2.729285 2.793676 + 16 H 4.475084 3.964354 2.751387 2.122164 2.961014 + 17 O 3.497639 4.302071 4.368232 3.611652 2.406021 + 18 O 3.268027 3.630284 3.380243 2.693714 2.426534 + 19 H 3.199538 3.261799 2.737812 2.068311 2.339766 + 20 H 3.065650 2.099618 1.086069 2.076273 3.389938 + 21 C 2.212413 1.495846 2.488337 3.806589 4.447942 + 22 H 2.589675 2.151593 3.214720 4.461244 4.902003 + 23 H 3.100397 2.144844 2.614089 4.002762 4.926165 + 24 H 2.581830 2.151133 3.210136 4.443894 5.020664 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.528184 0.000000 + 8 C 2.376470 1.523179 0.000000 + 9 H 3.344219 2.195188 1.089917 0.000000 + 10 H 2.186236 3.305479 3.159729 4.097849 0.000000 + 11 C 2.535208 3.296486 3.542234 4.162581 2.104427 + 12 H 1.087276 2.211863 3.356832 4.225502 2.761055 + 13 H 1.090443 2.156672 2.746435 3.806513 2.333524 + 14 H 2.192773 1.087925 2.187034 2.709382 4.148554 + 15 H 2.166320 1.091699 2.154145 2.424947 3.841946 + 16 H 2.791731 2.170105 1.095854 1.773125 3.416762 + 17 O 3.124533 4.166563 4.622741 5.314721 2.603401 + 18 O 3.406108 3.635824 3.687286 3.964159 3.167569 + 19 H 3.310786 3.209991 2.972535 3.098649 3.191121 + 20 H 4.320960 4.026684 2.587952 2.610295 3.615687 + 21 C 5.825869 6.116735 4.940022 5.185286 4.113577 + 22 H 6.228790 6.696027 5.573870 5.953720 4.338444 + 23 H 6.175108 6.228768 4.884733 4.961335 4.724768 + 24 H 6.487355 6.775192 5.662927 5.816454 4.749866 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.592581 0.000000 + 13 H 3.388801 1.767801 0.000000 + 14 H 4.318953 2.710638 2.439393 0.000000 + 15 H 3.182622 2.473762 3.053462 1.770209 0.000000 + 16 H 4.327427 3.846703 2.724104 2.438012 3.052785 + 17 O 1.203547 2.812737 3.851882 5.088428 4.051022 + 18 O 1.330956 3.541682 4.369870 4.697312 3.209465 + 19 H 1.874694 3.702930 4.236194 4.274050 2.832018 + 20 H 4.303957 5.310000 4.541275 4.761802 4.449738 + 21 C 4.921210 6.635078 5.979733 6.992198 6.491031 + 22 H 5.464351 7.021956 6.221572 7.519570 7.183073 + 23 H 5.553447 7.080337 6.297657 7.022066 6.627785 + 24 H 5.186920 7.206125 6.765994 7.718661 7.005764 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.327819 0.000000 + 18 O 4.647835 2.213128 0.000000 + 19 H 3.964358 2.985938 0.972529 0.000000 + 20 H 2.676794 5.399819 4.202106 3.411077 0.000000 + 21 C 5.025125 5.664894 4.931730 4.536590 2.704539 + 22 H 5.505928 6.064244 5.684986 5.381493 3.474649 + 23 H 4.869171 6.427547 5.454151 4.889050 2.366710 + 24 H 5.895634 5.858768 5.013218 4.709046 3.463467 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092594 0.000000 + 23 H 1.091033 1.765623 0.000000 + 24 H 1.092833 1.753572 1.766868 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.894830 1.114887 -0.646747 + 2 6 0 2.317418 0.190768 -0.265560 + 3 6 0 1.513163 -0.786814 0.164808 + 4 7 0 0.124532 -0.765532 0.201091 + 5 6 0 -0.621237 0.178710 -0.612176 + 6 6 0 -1.936782 -0.549455 -0.949041 + 7 6 0 -2.063545 -1.573355 0.178303 + 8 6 0 -0.619620 -2.014198 0.380329 + 9 1 0 -0.431571 -2.431785 1.369358 + 10 1 0 -0.078443 0.448138 -1.524378 + 11 6 0 -0.891175 1.506687 0.102752 + 12 1 0 -2.777032 0.135695 -1.031002 + 13 1 0 -1.814872 -1.064178 -1.902594 + 14 1 0 -2.723595 -2.400227 -0.075073 + 15 1 0 -2.435743 -1.096163 1.086909 + 16 1 0 -0.330151 -2.758038 -0.370540 + 17 8 0 -1.322150 2.475741 -0.466212 + 18 8 0 -0.615380 1.527954 1.404647 + 19 1 0 -0.279448 0.650011 1.654002 + 20 1 0 1.942259 -1.699447 0.567949 + 21 6 0 3.809256 0.087527 -0.229282 + 22 1 0 4.241982 0.187535 -1.227535 + 23 1 0 4.125778 -0.873471 0.178945 + 24 1 0 4.249648 0.876987 0.384796 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4092072 0.8837504 0.6399700 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 646.7383960068 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 646.7374775437 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 646.7328528232 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18882 LenP2D= 39927. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.79D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Lowest energy guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54762.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999932 -0.006111 0.008984 -0.004301 Ang= -1.34 deg. + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999994 -0.001099 0.002303 0.002384 Ang= -0.40 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9698412. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 232. + Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1297 20. + Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 232. + Iteration 1 A^-1*A deviation from orthogonality is 1.13D-14 for 1181 1138. + Error on total polarization charges = 0.03653 + SCF Done: E(RM062X) = -517.876801191 A.U. after 11 cycles + NFock= 11 Conv=0.78D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.90 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18882 LenP2D= 39927. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000248941 -0.000133249 -0.000015270 + 2 6 0.000216767 -0.003269526 -0.000024043 + 3 6 -0.000543986 0.002935589 0.000111559 + 4 7 -0.000687182 -0.000468469 0.003726322 + 5 6 -0.004271140 0.002509200 -0.000859846 + 6 6 0.001284969 0.000561761 -0.000412846 + 7 6 0.000534572 -0.000279155 -0.000482514 + 8 6 -0.000402959 -0.001695547 -0.000433170 + 9 1 -0.000095129 0.000262761 -0.000198242 + 10 1 0.001031333 -0.000850674 0.000204831 + 11 6 -0.000185561 0.002615747 -0.002377411 + 12 1 0.000014212 -0.000292153 0.000083574 + 13 1 -0.000271373 -0.000000861 0.000645070 + 14 1 0.000350617 0.000194118 0.000180537 + 15 1 -0.000147077 -0.000138579 0.000044703 + 16 1 -0.000331394 0.000134810 -0.000037887 + 17 8 0.004103099 -0.002299349 -0.000831716 + 18 8 -0.001678391 -0.000808806 0.002415185 + 19 1 0.001096642 0.000606891 -0.001987243 + 20 1 -0.000130065 -0.000228188 0.000387118 + 21 6 0.000681935 0.000726930 -0.000311196 + 22 1 -0.000047868 -0.000124370 0.000095317 + 23 1 -0.000245586 0.000241795 0.000114075 + 24 1 -0.000027495 -0.000200676 -0.000036907 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004271140 RMS 0.001291688 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004675883 RMS 0.000816638 + Search for a local minimum. + Step number 5 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 4 3 5 + DE= -6.48D-04 DEPred=-9.18D-04 R= 7.06D-01 + TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 7.1352D-01 1.7182D+00 + Trust test= 7.06D-01 RLast= 5.73D-01 DXMaxT set to 7.14D-01 + ITU= 1 -1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00249 0.00455 0.00655 0.00837 0.00988 + Eigenvalues --- 0.01694 0.01857 0.02399 0.02442 0.02675 + Eigenvalues --- 0.02900 0.03177 0.04745 0.04897 0.05033 + Eigenvalues --- 0.05290 0.05553 0.05805 0.06118 0.06511 + Eigenvalues --- 0.06599 0.06758 0.06954 0.07204 0.07219 + Eigenvalues --- 0.08165 0.09139 0.10601 0.14886 0.15702 + Eigenvalues --- 0.15998 0.16000 0.16000 0.16130 0.16166 + Eigenvalues --- 0.19160 0.19896 0.21085 0.21877 0.22268 + Eigenvalues --- 0.24680 0.27099 0.27837 0.28192 0.29475 + Eigenvalues --- 0.31161 0.32947 0.33218 0.34044 0.34061 + Eigenvalues --- 0.34098 0.34130 0.34272 0.34302 0.34317 + Eigenvalues --- 0.34322 0.34369 0.34479 0.34697 0.35271 + Eigenvalues --- 0.36186 0.47715 0.49630 0.53209 0.58465 + Eigenvalues --- 0.99171 + RFO step: Lambda=-5.10430302D-04 EMin= 2.48849606D-03 + Quartic linear search produced a step of -0.15861. + Iteration 1 RMS(Cart)= 0.03358227 RMS(Int)= 0.00036850 + Iteration 2 RMS(Cart)= 0.00055714 RMS(Int)= 0.00006819 + Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00006819 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05092 0.00018 0.00011 0.00027 0.00038 2.05130 + R2 2.52666 -0.00274 -0.00044 -0.00306 -0.00350 2.52316 + R3 2.82674 0.00072 0.00081 -0.00054 0.00028 2.82702 + R4 2.62534 -0.00035 -0.00217 0.00542 0.00325 2.62859 + R5 2.05237 -0.00020 -0.00017 0.00022 0.00005 2.05242 + R6 2.74444 -0.00138 -0.00258 0.00815 0.00549 2.74993 + R7 2.76769 0.00104 -0.00013 0.00220 0.00202 2.76971 + R8 2.91187 -0.00005 -0.00209 0.00570 0.00360 2.91548 + R9 2.06951 -0.00112 -0.00107 0.00082 -0.00025 2.06926 + R10 2.89536 -0.00325 -0.00166 0.00066 -0.00100 2.89436 + R11 2.88785 0.00049 0.00045 0.00007 0.00059 2.88844 + R12 2.05465 0.00009 -0.00024 0.00086 0.00061 2.05527 + R13 2.06064 -0.00054 -0.00046 0.00028 -0.00018 2.06045 + R14 2.87839 -0.00110 0.00026 -0.00485 -0.00453 2.87386 + R15 2.05588 -0.00029 -0.00040 0.00049 0.00009 2.05597 + R16 2.06301 0.00004 -0.00019 0.00073 0.00054 2.06355 + R17 2.05964 -0.00022 -0.00015 0.00002 -0.00013 2.05951 + R18 2.07086 0.00002 -0.00028 0.00081 0.00052 2.07138 + R19 2.27437 -0.00468 -0.00186 0.00126 -0.00060 2.27377 + R20 2.51514 -0.00017 0.00010 -0.00100 -0.00089 2.51425 + R21 1.83781 0.00163 0.00007 0.00265 0.00271 1.84053 + R22 2.06470 -0.00011 -0.00017 0.00018 0.00001 2.06472 + R23 2.06175 -0.00035 -0.00033 0.00016 -0.00018 2.06158 + R24 2.06516 -0.00016 -0.00021 0.00022 0.00002 2.06517 + A1 2.09601 -0.00056 -0.00097 0.00049 -0.00047 2.09554 + A2 2.04386 -0.00019 -0.00011 -0.00043 -0.00053 2.04333 + A3 2.14317 0.00076 0.00108 -0.00008 0.00100 2.14417 + A4 2.21235 -0.00112 -0.00057 -0.00321 -0.00379 2.20857 + A5 2.09003 0.00090 0.00085 0.00157 0.00241 2.09244 + A6 1.98023 0.00022 -0.00024 0.00148 0.00124 1.98147 + A7 2.10437 -0.00098 0.00244 -0.01132 -0.00848 2.09588 + A8 2.09208 0.00046 0.00403 -0.01136 -0.00700 2.08509 + A9 1.94114 0.00034 0.00299 -0.00779 -0.00494 1.93620 + A10 1.82718 -0.00020 -0.00145 0.00004 -0.00166 1.82552 + A11 1.95183 0.00072 -0.00149 0.00587 0.00443 1.95626 + A12 1.97436 -0.00236 -0.00218 -0.00720 -0.00928 1.96509 + A13 1.93619 -0.00006 0.00356 -0.00669 -0.00307 1.93312 + A14 1.94033 0.00135 0.00029 0.00011 0.00050 1.94083 + A15 1.83667 0.00058 0.00133 0.00746 0.00877 1.84545 + A16 1.79894 0.00035 -0.00023 0.00679 0.00640 1.80533 + A17 1.95895 0.00023 0.00005 -0.00036 -0.00023 1.95872 + A18 1.89525 -0.00025 -0.00044 0.00141 0.00099 1.89624 + A19 1.99733 -0.00054 0.00043 -0.00435 -0.00389 1.99344 + A20 1.91570 0.00029 0.00021 -0.00039 -0.00015 1.91555 + A21 1.89434 -0.00006 -0.00007 -0.00249 -0.00259 1.89176 + A22 1.78557 -0.00015 0.00060 -0.00284 -0.00227 1.78330 + A23 1.96899 0.00031 0.00031 0.00107 0.00142 1.97041 + A24 1.92772 -0.00010 -0.00032 0.00154 0.00120 1.92891 + A25 1.96715 0.00004 -0.00085 0.00100 0.00018 1.96732 + A26 1.91698 -0.00000 0.00111 -0.00243 -0.00133 1.91565 + A27 1.89570 -0.00010 -0.00074 0.00139 0.00064 1.89634 + A28 1.79125 -0.00013 0.00018 -0.00330 -0.00332 1.78793 + A29 1.92841 0.00001 -0.00003 -0.00023 -0.00017 1.92824 + A30 1.93974 -0.00011 -0.00035 0.00040 0.00008 1.93983 + A31 1.97665 0.00012 -0.00065 0.00302 0.00241 1.97906 + A32 1.93476 0.00005 0.00115 -0.00280 -0.00159 1.93316 + A33 1.89244 0.00005 -0.00029 0.00261 0.00229 1.89473 + A34 2.14167 0.00034 -0.00147 0.00527 0.00376 2.14543 + A35 2.01947 -0.00036 0.00177 0.00017 0.00190 2.02137 + A36 2.12205 0.00001 -0.00034 -0.00539 -0.00577 2.11628 + A37 1.88384 -0.00185 0.00054 -0.01758 -0.01704 1.86680 + A38 1.94606 -0.00017 0.00036 -0.00267 -0.00231 1.94375 + A39 1.93821 0.00023 -0.00022 0.00241 0.00219 1.94040 + A40 1.94515 -0.00016 0.00029 -0.00208 -0.00179 1.94336 + A41 1.88345 0.00001 -0.00016 0.00077 0.00061 1.88406 + A42 1.86259 0.00013 -0.00006 0.00114 0.00108 1.86367 + A43 1.88508 -0.00004 -0.00024 0.00054 0.00031 1.88539 + D1 -0.01255 -0.00014 0.00137 -0.00957 -0.00820 -0.02075 + D2 -3.11527 -0.00007 0.00002 -0.00398 -0.00396 -3.11923 + D3 3.11072 -0.00015 0.00203 -0.01075 -0.00873 3.10199 + D4 0.00800 -0.00008 0.00067 -0.00516 -0.00449 0.00352 + D5 -1.05068 0.00005 0.00036 0.00103 0.00139 -1.04928 + D6 3.13135 -0.00001 0.00047 0.00022 0.00069 3.13204 + D7 1.02872 -0.00000 0.00073 -0.00070 0.00002 1.02875 + D8 2.10872 0.00006 -0.00027 0.00217 0.00190 2.11063 + D9 0.00756 0.00000 -0.00016 0.00136 0.00120 0.00877 + D10 -2.09506 0.00001 0.00009 0.00044 0.00053 -2.09453 + D11 0.33652 -0.00017 -0.00537 0.00137 -0.00393 0.33259 + D12 2.87572 -0.00041 0.01611 -0.05833 -0.04230 2.83342 + D13 -2.84186 -0.00022 -0.00407 -0.00392 -0.00791 -2.84977 + D14 -0.30266 -0.00046 0.01740 -0.06362 -0.04628 -0.34894 + D15 2.59484 0.00045 0.00432 0.01498 0.01928 2.61411 + D16 0.49702 0.00027 0.00173 0.01985 0.02162 0.51865 + D17 -1.57311 0.00064 0.00254 0.01108 0.01364 -1.55948 + D18 0.00842 0.00059 -0.01574 0.07099 0.05520 0.06361 + D19 -2.08940 0.00040 -0.01833 0.07587 0.05754 -2.03185 + D20 2.12365 0.00077 -0.01752 0.06709 0.04955 2.17321 + D21 -3.01673 0.00017 -0.00451 -0.00765 -0.01212 -3.02886 + D22 1.15388 0.00010 -0.00383 -0.00920 -0.01298 1.14090 + D23 -0.94782 0.00010 -0.00322 -0.01260 -0.01581 -0.96362 + D24 -0.42590 -0.00048 0.01495 -0.06322 -0.04833 -0.47423 + D25 -2.53847 -0.00055 0.01562 -0.06477 -0.04919 -2.58766 + D26 1.64302 -0.00055 0.01624 -0.06817 -0.05201 1.59101 + D27 0.41179 -0.00065 0.00999 -0.04985 -0.03983 0.37196 + D28 2.56950 -0.00096 0.01040 -0.05095 -0.04054 2.52896 + D29 -1.61939 -0.00105 0.01006 -0.05334 -0.04325 -1.66264 + D30 2.52000 0.00006 0.00921 -0.04637 -0.03717 2.48284 + D31 -1.60548 -0.00025 0.00962 -0.04747 -0.03787 -1.64335 + D32 0.48882 -0.00034 0.00927 -0.04986 -0.04058 0.44824 + D33 -1.72576 0.00158 0.01335 -0.04124 -0.02789 -1.75365 + D34 0.43194 0.00127 0.01376 -0.04234 -0.02859 0.40335 + D35 2.52624 0.00118 0.01341 -0.04473 -0.03131 2.49494 + D36 2.95155 0.00113 0.02434 0.01919 0.04362 2.99517 + D37 -0.18751 0.00025 0.02787 -0.00211 0.02582 -0.16169 + D38 -1.28162 0.00023 0.02130 0.01458 0.03580 -1.24582 + D39 1.86251 -0.00064 0.02482 -0.00672 0.01800 1.88051 + D40 0.81579 0.00124 0.02659 0.01113 0.03774 0.85353 + D41 -2.32326 0.00036 0.03011 -0.01017 0.01994 -2.30332 + D42 -0.66356 0.00031 -0.00156 0.01294 0.01142 -0.65215 + D43 -2.78172 0.00020 -0.00107 0.01297 0.01190 -2.76982 + D44 1.37623 0.00018 -0.00011 0.00931 0.00920 1.38544 + D45 -2.79567 0.00009 -0.00171 0.01119 0.00952 -2.78614 + D46 1.36937 -0.00002 -0.00122 0.01121 0.01001 1.37937 + D47 -0.75587 -0.00004 -0.00026 0.00755 0.00731 -0.74856 + D48 1.35301 0.00032 -0.00209 0.01784 0.01576 1.36878 + D49 -0.76514 0.00021 -0.00160 0.01787 0.01625 -0.74890 + D50 -2.89038 0.00019 -0.00063 0.01421 0.01355 -2.87683 + D51 0.66495 -0.00024 -0.00832 0.02832 0.01993 0.68488 + D52 2.74409 -0.00025 -0.00857 0.02751 0.01888 2.76297 + D53 -1.40747 -0.00007 -0.00856 0.03099 0.02241 -1.38506 + D54 2.78437 0.00005 -0.00801 0.02835 0.02031 2.80468 + D55 -1.41967 0.00005 -0.00826 0.02754 0.01925 -1.40042 + D56 0.71195 0.00023 -0.00825 0.03102 0.02279 0.73474 + D57 -1.38254 -0.00005 -0.00875 0.02908 0.02030 -1.36224 + D58 0.69660 -0.00005 -0.00900 0.02826 0.01925 0.71585 + D59 2.82822 0.00013 -0.00899 0.03175 0.02278 2.85101 + D60 0.00075 0.00162 -0.00147 0.04547 0.04397 0.04473 + D61 -3.13833 0.00076 0.00203 0.02442 0.02648 -3.11185 + Item Value Threshold Converged? + Maximum Force 0.004676 0.000450 NO + RMS Force 0.000817 0.000300 NO + Maximum Displacement 0.191555 0.001800 NO + RMS Displacement 0.033561 0.001200 NO + Predicted change in Energy=-2.950266D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.207172 2.274643 -0.095012 + 2 6 0 0.752273 1.965595 -0.497842 + 3 6 0 1.091157 0.674125 -0.502440 + 4 7 0 0.334020 -0.382557 -0.007451 + 5 6 0 -1.096574 -0.219157 0.203045 + 6 6 0 -1.685697 -1.627502 -0.019987 + 7 6 0 -0.487414 -2.551846 0.194493 + 8 6 0 0.649122 -1.752219 -0.423294 + 9 1 0 1.633037 -2.045021 -0.057314 + 10 1 0 -1.535973 0.500466 -0.495602 + 11 6 0 -1.429181 0.305032 1.603219 + 12 1 0 -2.528374 -1.829751 0.637176 + 13 1 0 -2.028763 -1.702418 -1.052239 + 14 1 0 -0.616409 -3.526928 -0.270541 + 15 1 0 -0.300776 -2.695399 1.260788 + 16 1 0 0.641104 -1.845587 -1.515410 + 17 8 0 -2.536349 0.646520 1.927760 + 18 8 0 -0.414244 0.346771 2.462489 + 19 1 0 0.379343 0.054736 1.979226 + 20 1 0 2.060357 0.370277 -0.887055 + 21 6 0 1.654746 3.043242 -1.009913 + 22 1 0 1.186614 3.600798 -1.824629 + 23 1 0 2.592540 2.628184 -1.381956 + 24 1 0 1.892613 3.768097 -0.227411 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085503 0.000000 + 3 C 2.100789 1.335200 0.000000 + 4 N 2.713166 2.435003 1.390988 0.000000 + 5 C 2.664379 2.946629 2.466136 1.455201 0.000000 + 6 C 4.173536 4.368339 3.638840 2.372615 1.542804 + 7 C 4.843278 4.735338 3.658481 2.328379 2.410931 + 8 C 4.129967 3.719992 2.467550 1.465670 2.406249 + 9 H 4.695454 4.129753 2.808118 2.110383 3.294290 + 10 H 2.252530 2.717109 2.632872 2.124829 1.095005 + 11 C 2.873441 3.454080 3.304865 2.485139 1.531629 + 12 H 4.771805 5.143497 4.546330 3.271576 2.198302 + 13 H 4.477889 4.636360 3.960320 2.901096 2.155175 + 14 H 5.818635 5.665048 4.540749 3.295390 3.375824 + 15 H 5.152501 5.091813 4.049708 2.713048 2.807826 + 16 H 4.439977 3.946253 2.752744 2.123369 2.935624 + 17 O 3.488188 4.294012 4.366398 3.611517 2.407694 + 18 O 3.209420 3.570002 3.341286 2.681869 2.427125 + 19 H 3.094261 3.150608 2.654993 2.034740 2.325547 + 20 H 3.065229 2.099431 1.086095 2.078630 3.391455 + 21 C 2.212358 1.495994 2.487545 3.805963 4.436697 + 22 H 2.587064 2.150094 3.212898 4.460512 4.890446 + 23 H 3.101549 2.146454 2.616495 4.006837 4.922311 + 24 H 2.580122 2.150005 3.207902 4.439090 5.001872 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.528495 0.000000 + 8 C 2.372675 1.520781 0.000000 + 9 H 3.345102 2.194673 1.089846 0.000000 + 10 H 2.185606 3.300350 3.139181 4.088304 0.000000 + 11 C 2.536786 3.321624 3.557862 4.202059 2.110603 + 12 H 1.087599 2.209730 3.350684 4.224452 2.774518 + 13 H 1.090345 2.156763 2.751204 3.809991 2.324948 + 14 H 2.194077 1.087971 2.185061 2.702133 4.137167 + 15 H 2.167670 1.091983 2.151285 2.428994 3.850217 + 16 H 2.774500 2.167054 1.096129 1.774753 3.359112 + 17 O 3.112636 4.175152 4.629107 5.344969 2.625788 + 18 O 3.417168 3.681188 3.723473 4.032547 3.167365 + 19 H 3.330341 3.275792 3.018273 3.182487 3.160994 + 20 H 4.333111 4.024883 2.590686 2.589352 3.619914 + 21 C 5.827037 6.111011 4.934760 5.176712 4.112289 + 22 H 6.232336 6.688366 5.559445 5.932788 4.334842 + 23 H 6.186205 6.229287 4.887109 4.951179 4.728365 + 24 H 6.477639 6.766403 5.662025 5.821396 4.743895 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.588196 0.000000 + 13 H 3.382426 1.766337 0.000000 + 14 H 4.342291 2.712926 2.436111 0.000000 + 15 H 3.223840 2.469905 3.053203 1.770885 0.000000 + 16 H 4.317069 3.831379 2.713525 2.440891 3.052310 + 17 O 1.203229 2.792416 3.828256 5.092775 4.075667 + 18 O 1.330483 3.540983 4.377118 4.745089 3.272883 + 19 H 1.864079 3.715805 4.251629 4.345261 2.922663 + 20 H 4.287493 5.312236 4.587402 4.767953 4.425669 + 21 C 4.882301 6.630042 6.007605 6.990848 6.473959 + 22 H 5.427209 7.025132 6.249747 7.514689 7.167581 + 23 H 5.521100 7.083349 6.341866 7.029794 6.610288 + 24 H 5.135985 7.185299 6.781155 7.714560 6.985876 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.306809 0.000000 + 18 O 4.663033 2.208872 0.000000 + 19 H 3.986506 2.975587 0.973965 0.000000 + 20 H 2.705395 5.397148 4.164571 3.337805 0.000000 + 21 C 5.018331 5.651502 4.858935 4.415062 2.706355 + 22 H 5.482362 6.055463 5.615230 5.262657 3.475447 + 23 H 4.882677 6.417688 5.387518 4.776863 2.371979 + 24 H 5.893951 5.831355 4.925709 4.576929 3.465321 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092601 0.000000 + 23 H 1.090939 1.765946 0.000000 + 24 H 1.092842 1.754289 1.766996 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.880989 1.079854 -0.673646 + 2 6 0 2.301389 0.160737 -0.277661 + 3 6 0 1.495394 -0.805453 0.169116 + 4 7 0 0.105540 -0.770296 0.212921 + 5 6 0 -0.626392 0.181033 -0.609794 + 6 6 0 -1.966030 -0.520124 -0.916376 + 7 6 0 -2.083748 -1.562788 0.195060 + 8 6 0 -0.643124 -2.021952 0.357996 + 9 1 0 -0.441036 -2.476975 1.327469 + 10 1 0 -0.092939 0.420622 -1.535570 + 11 6 0 -0.851517 1.520303 0.098415 + 12 1 0 -2.796557 0.180704 -0.960382 + 13 1 0 -1.885314 -1.018952 -1.882557 + 14 1 0 -2.758354 -2.377741 -0.058790 + 15 1 0 -2.430048 -1.098187 1.120613 + 16 1 0 -0.372365 -2.737841 -0.426665 + 17 8 0 -1.303714 2.486508 -0.458116 + 18 8 0 -0.531369 1.554085 1.389364 + 19 1 0 -0.163994 0.680463 1.613926 + 20 1 0 1.919404 -1.715261 0.583925 + 21 6 0 3.793168 0.054582 -0.241313 + 22 1 0 4.222788 0.138877 -1.242362 + 23 1 0 4.110155 -0.899922 0.181287 + 24 1 0 4.234313 0.853658 0.359663 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4062880 0.8917921 0.6407782 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 647.2374551321 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 647.2365346817 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 647.2319163513 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18890 LenP2D= 39955. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.57D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54762.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999971 0.000505 -0.004170 0.006355 Ang= 0.87 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9494523. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1756. + Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1088 98. + Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1756. + Iteration 1 A^-1*A deviation from orthogonality is 8.50D-15 for 1164 1133. + Error on total polarization charges = 0.03668 + SCF Done: E(RM062X) = -517.877119918 A.U. after 11 cycles + NFock= 11 Conv=0.48D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.90 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18890 LenP2D= 39955. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000070796 0.000069917 -0.000131959 + 2 6 0.000220262 -0.001524988 -0.000146484 + 3 6 -0.000338097 0.001574292 -0.000218958 + 4 7 -0.000711747 0.000207727 0.001842611 + 5 6 -0.002531822 0.000713136 0.000062281 + 6 6 0.000278123 0.000031355 -0.000163645 + 7 6 0.000275265 -0.000167825 0.000012876 + 8 6 -0.000158350 -0.000995389 0.000096746 + 9 1 -0.000118250 0.000554980 -0.000168115 + 10 1 0.001132450 -0.000470952 0.000467436 + 11 6 -0.002046567 0.001311175 0.000095452 + 12 1 0.000079611 0.000005541 -0.000069955 + 13 1 -0.000128833 0.000090931 0.000624439 + 14 1 0.000049682 0.000279698 0.000135093 + 15 1 -0.000242108 -0.000058697 -0.000238512 + 16 1 -0.000121416 0.000237912 0.000088911 + 17 8 0.002633395 -0.001478461 -0.002129270 + 18 8 0.000357408 -0.000258839 -0.000488713 + 19 1 0.001539115 -0.000675731 -0.000050531 + 20 1 -0.000204809 -0.000215387 0.000463751 + 21 6 0.000330242 0.000848253 -0.000216011 + 22 1 0.000073583 -0.000024316 0.000145452 + 23 1 -0.000307595 0.000087609 0.000146332 + 24 1 0.000011253 -0.000141941 -0.000159228 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002633395 RMS 0.000783241 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003414247 RMS 0.000645112 + Search for a local minimum. + Step number 6 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 4 5 6 + DE= -3.19D-04 DEPred=-2.95D-04 R= 1.08D+00 + TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 1.2000D+00 6.6346D-01 + Trust test= 1.08D+00 RLast= 2.21D-01 DXMaxT set to 7.14D-01 + ITU= 1 1 -1 1 1 0 + Eigenvalues --- 0.00196 0.00589 0.00673 0.00836 0.01023 + Eigenvalues --- 0.01694 0.01736 0.02441 0.02618 0.02801 + Eigenvalues --- 0.02892 0.03266 0.04610 0.04787 0.04827 + Eigenvalues --- 0.05335 0.05433 0.05849 0.06232 0.06394 + Eigenvalues --- 0.06583 0.06754 0.06984 0.07197 0.07241 + Eigenvalues --- 0.08193 0.09201 0.10574 0.14192 0.15792 + Eigenvalues --- 0.16000 0.16000 0.16010 0.16047 0.16749 + Eigenvalues --- 0.19240 0.19762 0.21047 0.21860 0.22241 + Eigenvalues --- 0.25549 0.27238 0.27758 0.28214 0.29280 + Eigenvalues --- 0.31272 0.32989 0.33981 0.34041 0.34057 + Eigenvalues --- 0.34095 0.34107 0.34272 0.34302 0.34317 + Eigenvalues --- 0.34322 0.34372 0.34476 0.34696 0.35266 + Eigenvalues --- 0.37441 0.47772 0.49105 0.53588 0.58300 + Eigenvalues --- 0.97606 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 + RFO step: Lambda=-3.11134550D-04. + DidBck=F Rises=F RFO-DIIS coefs: 1.54306 -0.54306 + Iteration 1 RMS(Cart)= 0.03209799 RMS(Int)= 0.00055024 + Iteration 2 RMS(Cart)= 0.00075860 RMS(Int)= 0.00012217 + Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00012217 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05130 0.00003 0.00021 0.00007 0.00028 2.05158 + R2 2.52316 -0.00073 -0.00190 -0.00124 -0.00314 2.52002 + R3 2.82702 0.00065 0.00015 0.00136 0.00151 2.82853 + R4 2.62859 0.00040 0.00177 0.00262 0.00439 2.63297 + R5 2.05242 -0.00029 0.00003 -0.00063 -0.00061 2.05181 + R6 2.74993 -0.00169 0.00298 -0.00227 0.00061 2.75055 + R7 2.76971 0.00014 0.00110 0.00033 0.00144 2.77116 + R8 2.91548 -0.00034 0.00196 0.00073 0.00261 2.91809 + R9 2.06926 -0.00106 -0.00014 -0.00219 -0.00233 2.06693 + R10 2.89436 -0.00327 -0.00054 -0.00930 -0.00985 2.88451 + R11 2.88844 0.00016 0.00032 0.00032 0.00069 2.88913 + R12 2.05527 -0.00011 0.00033 -0.00008 0.00025 2.05552 + R13 2.06045 -0.00055 -0.00010 -0.00123 -0.00133 2.05913 + R14 2.87386 -0.00017 -0.00246 -0.00081 -0.00316 2.87070 + R15 2.05597 -0.00031 0.00005 -0.00057 -0.00052 2.05544 + R16 2.06355 -0.00027 0.00029 -0.00058 -0.00029 2.06326 + R17 2.05951 -0.00031 -0.00007 -0.00076 -0.00083 2.05868 + R18 2.07138 -0.00011 0.00028 -0.00008 0.00021 2.07159 + R19 2.27377 -0.00341 -0.00033 -0.00215 -0.00248 2.27130 + R20 2.51425 0.00106 -0.00049 0.00195 0.00146 2.51571 + R21 1.84053 0.00148 0.00147 0.00324 0.00471 1.84524 + R22 2.06472 -0.00016 0.00001 -0.00032 -0.00032 2.06440 + R23 2.06158 -0.00035 -0.00010 -0.00075 -0.00085 2.06073 + R24 2.06517 -0.00020 0.00001 -0.00042 -0.00041 2.06476 + A1 2.09554 -0.00025 -0.00026 -0.00022 -0.00048 2.09506 + A2 2.04333 -0.00041 -0.00029 -0.00207 -0.00236 2.04097 + A3 2.14417 0.00065 0.00054 0.00228 0.00283 2.14700 + A4 2.20857 0.00002 -0.00206 0.00020 -0.00187 2.20670 + A5 2.09244 0.00036 0.00131 0.00174 0.00304 2.09548 + A6 1.98147 -0.00038 0.00067 -0.00208 -0.00141 1.98006 + A7 2.09588 -0.00041 -0.00461 -0.00451 -0.00927 2.08662 + A8 2.08509 0.00041 -0.00380 -0.00225 -0.00622 2.07886 + A9 1.93620 -0.00009 -0.00268 -0.00353 -0.00709 1.92911 + A10 1.82552 0.00070 -0.00090 0.00309 0.00170 1.82722 + A11 1.95626 -0.00013 0.00241 -0.00189 0.00069 1.95696 + A12 1.96509 -0.00174 -0.00504 -0.01573 -0.02063 1.94446 + A13 1.93312 0.00008 -0.00167 0.00595 0.00431 1.93743 + A14 1.94083 0.00051 0.00027 0.00151 0.00190 1.94274 + A15 1.84545 0.00057 0.00477 0.00705 0.01170 1.85714 + A16 1.80533 -0.00040 0.00347 0.00095 0.00401 1.80935 + A17 1.95872 0.00034 -0.00013 -0.00009 -0.00003 1.95868 + A18 1.89624 -0.00011 0.00054 0.00040 0.00099 1.89723 + A19 1.99344 -0.00012 -0.00211 -0.00132 -0.00328 1.99016 + A20 1.91555 0.00044 -0.00008 0.00198 0.00196 1.91750 + A21 1.89176 -0.00016 -0.00140 -0.00166 -0.00314 1.88862 + A22 1.78330 -0.00001 -0.00123 -0.00006 -0.00155 1.78175 + A23 1.97041 0.00004 0.00077 -0.00010 0.00075 1.97116 + A24 1.92891 -0.00011 0.00065 -0.00088 -0.00016 1.92875 + A25 1.96732 0.00017 0.00010 0.00079 0.00102 1.96834 + A26 1.91565 -0.00006 -0.00072 0.00027 -0.00043 1.91522 + A27 1.89634 -0.00003 0.00035 -0.00004 0.00026 1.89660 + A28 1.78793 -0.00007 -0.00180 0.00011 -0.00205 1.78588 + A29 1.92824 -0.00023 -0.00009 -0.00282 -0.00279 1.92545 + A30 1.93983 -0.00011 0.00004 -0.00254 -0.00240 1.93743 + A31 1.97906 0.00035 0.00131 0.00470 0.00612 1.98518 + A32 1.93316 0.00005 -0.00087 -0.00086 -0.00167 1.93150 + A33 1.89473 0.00000 0.00124 0.00117 0.00235 1.89708 + A34 2.14543 -0.00099 0.00204 -0.00238 -0.00036 2.14507 + A35 2.02137 -0.00120 0.00103 -0.00518 -0.00417 2.01720 + A36 2.11628 0.00219 -0.00313 0.00771 0.00455 2.12083 + A37 1.86680 0.00132 -0.00925 0.00535 -0.00390 1.86290 + A38 1.94375 0.00008 -0.00126 -0.00003 -0.00128 1.94247 + A39 1.94040 -0.00009 0.00119 -0.00020 0.00099 1.94138 + A40 1.94336 0.00004 -0.00097 -0.00030 -0.00127 1.94209 + A41 1.88406 0.00003 0.00033 0.00052 0.00086 1.88492 + A42 1.86367 -0.00004 0.00059 0.00018 0.00076 1.86443 + A43 1.88539 -0.00002 0.00017 -0.00014 0.00003 1.88542 + D1 -0.02075 -0.00014 -0.00445 -0.00688 -0.01134 -0.03209 + D2 -3.11923 -0.00005 -0.00215 -0.00252 -0.00467 -3.12390 + D3 3.10199 -0.00014 -0.00474 -0.00717 -0.01192 3.09007 + D4 0.00352 -0.00005 -0.00244 -0.00282 -0.00525 -0.00173 + D5 -1.04928 0.00002 0.00076 0.00259 0.00335 -1.04594 + D6 3.13204 -0.00001 0.00038 0.00208 0.00246 3.13450 + D7 1.02875 0.00005 0.00001 0.00260 0.00262 1.03137 + D8 2.11063 0.00002 0.00103 0.00286 0.00389 2.11452 + D9 0.00877 -0.00000 0.00065 0.00235 0.00301 0.01177 + D10 -2.09453 0.00005 0.00029 0.00287 0.00316 -2.09136 + D11 0.33259 -0.00020 -0.00213 -0.01170 -0.01381 0.31878 + D12 2.83342 -0.00038 -0.02297 -0.03067 -0.05369 2.77973 + D13 -2.84977 -0.00027 -0.00430 -0.01575 -0.02000 -2.86978 + D14 -0.34894 -0.00045 -0.02514 -0.03472 -0.05988 -0.40883 + D15 2.61411 0.00023 0.01047 0.00407 0.01449 2.62860 + D16 0.51865 -0.00022 0.01174 -0.00400 0.00786 0.52651 + D17 -1.55948 0.00034 0.00741 -0.00081 0.00664 -1.55283 + D18 0.06361 0.00021 0.02998 0.02109 0.05086 0.11447 + D19 -2.03185 -0.00024 0.03125 0.01302 0.04423 -1.98762 + D20 2.17321 0.00033 0.02691 0.01621 0.04301 2.21622 + D21 -3.02886 0.00017 -0.00658 0.00161 -0.00498 -3.03384 + D22 1.14090 -0.00008 -0.00705 -0.00260 -0.00964 1.13126 + D23 -0.96362 0.00014 -0.00858 -0.00051 -0.00915 -0.97278 + D24 -0.47423 -0.00012 -0.02625 -0.01615 -0.04233 -0.51656 + D25 -2.58766 -0.00038 -0.02671 -0.02036 -0.04699 -2.63464 + D26 1.59101 -0.00015 -0.02825 -0.01826 -0.04650 1.54451 + D27 0.37196 -0.00030 -0.02163 -0.01773 -0.03942 0.33254 + D28 2.52896 -0.00050 -0.02201 -0.01877 -0.04082 2.48814 + D29 -1.66264 -0.00056 -0.02349 -0.02064 -0.04410 -1.70674 + D30 2.48284 0.00001 -0.02018 -0.01499 -0.03526 2.44757 + D31 -1.64335 -0.00020 -0.02057 -0.01603 -0.03667 -1.68001 + D32 0.44824 -0.00025 -0.02204 -0.01790 -0.03994 0.40830 + D33 -1.75365 0.00109 -0.01515 -0.00153 -0.01670 -1.77036 + D34 0.40335 0.00088 -0.01553 -0.00257 -0.01810 0.38524 + D35 2.49494 0.00083 -0.01700 -0.00444 -0.02138 2.47355 + D36 2.99517 -0.00031 0.02369 -0.07359 -0.04977 2.94539 + D37 -0.16169 -0.00056 0.01402 -0.06274 -0.04861 -0.21029 + D38 -1.24582 -0.00021 0.01944 -0.07888 -0.05960 -1.30542 + D39 1.88051 -0.00047 0.00978 -0.06803 -0.05843 1.82209 + D40 0.85353 0.00052 0.02049 -0.06654 -0.04601 0.80752 + D41 -2.30332 0.00026 0.01083 -0.05570 -0.04484 -2.34816 + D42 -0.65215 0.00035 0.00620 0.00908 0.01538 -0.63676 + D43 -2.76982 0.00014 0.00646 0.00821 0.01475 -2.75506 + D44 1.38544 0.00023 0.00500 0.00897 0.01400 1.39944 + D45 -2.78614 0.00026 0.00517 0.00929 0.01455 -2.77159 + D46 1.37937 0.00005 0.00543 0.00843 0.01392 1.39329 + D47 -0.74856 0.00014 0.00397 0.00919 0.01317 -0.73539 + D48 1.36878 0.00022 0.00856 0.01090 0.01947 1.38825 + D49 -0.74890 0.00000 0.00882 0.01003 0.01884 -0.73006 + D50 -2.87683 0.00009 0.00736 0.01079 0.01809 -2.85874 + D51 0.68488 -0.00011 0.01082 0.00426 0.01507 0.69995 + D52 2.76297 -0.00026 0.01025 0.00327 0.01348 2.77644 + D53 -1.38506 0.00004 0.01217 0.00754 0.01974 -1.36532 + D54 2.80468 0.00001 0.01103 0.00451 0.01552 2.82021 + D55 -1.40042 -0.00013 0.01046 0.00352 0.01393 -1.38649 + D56 0.73474 0.00016 0.01238 0.00780 0.02019 0.75493 + D57 -1.36224 0.00005 0.01103 0.00518 0.01624 -1.34600 + D58 0.71585 -0.00010 0.01045 0.00420 0.01464 0.73049 + D59 2.85101 0.00019 0.01237 0.00847 0.02090 2.87191 + D60 0.04473 -0.00016 0.02388 -0.01636 0.00750 0.05223 + D61 -3.11185 -0.00044 0.01438 -0.00580 0.00861 -3.10324 + Item Value Threshold Converged? + Maximum Force 0.003414 0.000450 NO + RMS Force 0.000645 0.000300 NO + Maximum Displacement 0.160933 0.001800 NO + RMS Displacement 0.032109 0.001200 NO + Predicted change in Energy=-1.637214D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.233963 2.259349 -0.141773 + 2 6 0 0.742869 1.958412 -0.507660 + 3 6 0 1.097424 0.673077 -0.484618 + 4 7 0 0.338889 -0.385823 0.010022 + 5 6 0 -1.094810 -0.216738 0.195692 + 6 6 0 -1.684645 -1.630143 -0.001517 + 7 6 0 -0.482295 -2.553930 0.194404 + 8 6 0 0.642533 -1.749795 -0.434733 + 9 1 0 1.635185 -2.045610 -0.097179 + 10 1 0 -1.522494 0.490117 -0.521091 + 11 6 0 -1.416209 0.329711 1.584234 + 12 1 0 -2.511344 -1.829274 0.676775 + 13 1 0 -2.054280 -1.715103 -1.023023 + 14 1 0 -0.615474 -3.527700 -0.271549 + 15 1 0 -0.281219 -2.699825 1.257596 + 16 1 0 0.606568 -1.823850 -1.527876 + 17 8 0 -2.506465 0.731682 1.891426 + 18 8 0 -0.407862 0.319751 2.453359 + 19 1 0 0.374665 -0.011590 1.972383 + 20 1 0 2.080469 0.373655 -0.835147 + 21 6 0 1.646677 3.044993 -1.000477 + 22 1 0 1.196069 3.588112 -1.834375 + 23 1 0 2.601839 2.641419 -1.338059 + 24 1 0 1.847872 3.779203 -0.216714 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085651 0.000000 + 3 C 2.099141 1.333539 0.000000 + 4 N 2.710745 2.434468 1.393310 0.000000 + 5 C 2.643094 2.933095 2.461804 1.455526 0.000000 + 6 C 4.153589 4.361965 3.643915 2.375533 1.544186 + 7 C 4.831391 4.728124 3.656522 2.325731 2.416121 + 8 C 4.114281 3.710281 2.465709 1.466433 2.401262 + 9 H 4.693440 4.122732 2.798313 2.108736 3.299003 + 10 H 2.221346 2.699619 2.626552 2.124641 1.093771 + 11 C 2.846104 3.419109 3.273590 2.463838 1.526418 + 12 H 4.751139 5.132188 4.542444 3.263731 2.199610 + 13 H 4.459420 4.645897 3.990804 2.925991 2.156605 + 14 H 5.801063 5.656701 4.541580 3.295676 3.377949 + 15 H 5.153045 5.085672 4.038865 2.701033 2.820512 + 16 H 4.393210 3.919812 2.750268 2.122429 2.906576 + 17 O 3.410562 4.221215 4.317063 3.589504 2.401622 + 18 O 3.244533 3.574497 3.320005 2.650542 2.420079 + 19 H 3.161843 3.188589 2.651038 1.998047 2.314751 + 20 H 3.064834 2.099495 1.085773 2.079476 3.390220 + 21 C 2.211655 1.496794 2.488729 3.808138 4.425546 + 22 H 2.583700 2.149763 3.213876 4.464159 4.883255 + 23 H 3.101428 2.147517 2.620305 4.012787 4.917994 + 24 H 2.578684 2.149642 3.206706 4.435750 4.979659 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.528861 0.000000 + 8 C 2.370180 1.519107 0.000000 + 9 H 3.347094 2.197073 1.089407 0.000000 + 10 H 2.189007 3.295477 3.116409 4.071922 0.000000 + 11 C 2.535289 3.334547 3.555135 4.216669 2.114100 + 12 H 1.087734 2.207907 3.344953 4.223685 2.791466 + 13 H 1.089643 2.157985 2.760451 3.818190 2.323300 + 14 H 2.194713 1.087693 2.184069 2.700456 4.126476 + 15 H 2.167762 1.091830 2.149385 2.436394 3.857489 + 16 H 2.759883 2.164460 1.096239 1.775986 3.301661 + 17 O 3.136373 4.215732 4.635184 5.368535 2.616638 + 18 O 3.385068 3.656017 3.705055 4.034132 3.181004 + 19 H 3.279749 3.218552 2.981160 3.163737 3.173064 + 20 H 4.345829 4.024734 2.595578 2.568213 3.618500 + 21 C 5.826879 6.108044 4.931365 5.170137 4.098884 + 22 H 6.236029 6.682629 5.546048 5.911810 4.325838 + 23 H 6.197301 6.233136 4.892610 4.943930 4.722887 + 24 H 6.464210 6.760715 5.663055 5.829920 4.719121 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.585347 0.000000 + 13 H 3.374342 1.763876 0.000000 + 14 H 4.354850 2.716302 2.433184 0.000000 + 15 H 3.251612 2.463467 3.051990 1.770703 0.000000 + 16 H 4.291233 3.818625 2.710501 2.444350 3.051942 + 17 O 1.201918 2.834412 3.832132 5.137766 4.138683 + 18 O 1.331256 3.492735 4.351616 4.719228 3.250189 + 19 H 1.863967 3.648510 4.215944 4.287031 2.857920 + 20 H 4.252304 5.312585 4.636200 4.775596 4.404932 + 21 C 4.840945 6.622748 6.029602 6.989202 6.466731 + 22 H 5.397042 7.028432 6.272730 7.507256 7.161062 + 23 H 5.479827 7.084582 6.384197 7.038933 6.601389 + 24 H 5.079038 7.159337 6.787070 7.711155 6.977422 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.283308 0.000000 + 18 O 4.634040 2.211243 0.000000 + 19 H 3.948402 2.976562 0.976460 0.000000 + 20 H 2.735193 5.348117 4.124194 3.307629 0.000000 + 21 C 5.006556 5.564450 4.855621 4.449563 2.711376 + 22 H 5.452594 5.979092 5.624895 5.303203 3.480424 + 23 H 4.894463 6.338095 5.368733 4.791429 2.380652 + 24 H 5.886780 5.717683 4.917869 4.618722 3.469052 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092434 0.000000 + 23 H 1.090490 1.765997 0.000000 + 24 H 1.092625 1.754477 1.766475 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.881625 1.029033 -0.709667 + 2 6 0 2.289441 0.117232 -0.284292 + 3 6 0 1.470531 -0.826341 0.181950 + 4 7 0 0.079060 -0.767839 0.223152 + 5 6 0 -0.624157 0.193756 -0.613136 + 6 6 0 -1.987753 -0.467810 -0.908847 + 7 6 0 -2.117378 -1.531366 0.181778 + 8 6 0 -0.684698 -2.015453 0.325900 + 9 1 0 -0.481162 -2.506397 1.276876 + 10 1 0 -0.083023 0.407558 -1.539310 + 11 6 0 -0.799725 1.530765 0.102081 + 12 1 0 -2.801104 0.254303 -0.922196 + 13 1 0 -1.939811 -0.944818 -1.887360 + 14 1 0 -2.806806 -2.329500 -0.084208 + 15 1 0 -2.450016 -1.080005 1.118644 + 16 1 0 -0.425066 -2.703260 -0.487274 + 17 8 0 -1.172065 2.526891 -0.458011 + 18 8 0 -0.528214 1.525414 1.405345 + 19 1 0 -0.214123 0.626942 1.623445 + 20 1 0 1.878168 -1.731170 0.622428 + 21 6 0 3.780818 0.000731 -0.233143 + 22 1 0 4.217691 0.057128 -1.232829 + 23 1 0 4.087958 -0.944328 0.215964 + 24 1 0 4.222013 0.811868 0.351008 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4053905 0.8999234 0.6454155 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.3078577761 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.3069394108 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.3023178240 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18898 LenP2D= 39987. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.38D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54762.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999934 -0.004092 0.001573 0.010624 Ang= -1.32 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9419952. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 1766. + Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1763 1506. + Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1766. + Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 1162 1131. + Error on total polarization charges = 0.03643 + SCF Done: E(RM062X) = -517.877263028 A.U. after 11 cycles + NFock= 11 Conv=0.59D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.90 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18898 LenP2D= 39987. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000191964 0.000101739 0.000040471 + 2 6 0.000014810 0.000306469 -0.000199372 + 3 6 0.000003718 0.000038177 0.000109720 + 4 7 0.000340922 -0.000647884 -0.001211436 + 5 6 -0.000174172 -0.000516712 0.000565484 + 6 6 -0.000244005 -0.000065119 -0.000043338 + 7 6 0.000218589 0.000000218 0.000308586 + 8 6 0.000257774 -0.000125549 -0.000410534 + 9 1 -0.000031034 0.000253858 -0.000076280 + 10 1 0.000325320 -0.000308543 0.000488571 + 11 6 -0.000814548 0.002382084 0.000497375 + 12 1 0.000020052 0.000068611 -0.000014123 + 13 1 -0.000081195 0.000082976 0.000247682 + 14 1 -0.000124064 0.000175606 0.000027606 + 15 1 -0.000196262 -0.000181113 -0.000207169 + 16 1 0.000173632 -0.000043713 0.000083465 + 17 8 0.000251292 -0.000968025 -0.000360531 + 18 8 -0.000096815 -0.000633294 -0.000435659 + 19 1 0.000157808 -0.000016559 0.000305845 + 20 1 -0.000036987 -0.000122813 0.000327507 + 21 6 -0.000120352 0.000340223 -0.000122763 + 22 1 0.000060975 0.000038628 0.000120856 + 23 1 -0.000105052 -0.000079036 0.000057136 + 24 1 0.000007629 -0.000080228 -0.000099098 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002382084 RMS 0.000422093 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000730232 RMS 0.000234910 + Search for a local minimum. + Step number 7 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 7 + DE= -1.43D-04 DEPred=-1.64D-04 R= 8.74D-01 + TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 1.2000D+00 6.9051D-01 + Trust test= 8.74D-01 RLast= 2.30D-01 DXMaxT set to 7.14D-01 + ITU= 1 1 1 -1 1 1 0 + Eigenvalues --- 0.00184 0.00562 0.00693 0.00836 0.01096 + Eigenvalues --- 0.01667 0.01699 0.02439 0.02679 0.02790 + Eigenvalues --- 0.02940 0.03245 0.04621 0.04770 0.04969 + Eigenvalues --- 0.05390 0.05476 0.05847 0.06277 0.06543 + Eigenvalues --- 0.06704 0.06848 0.07021 0.07196 0.07256 + Eigenvalues --- 0.08181 0.09225 0.10614 0.15081 0.15821 + Eigenvalues --- 0.16000 0.16000 0.16007 0.16140 0.16796 + Eigenvalues --- 0.18855 0.19662 0.21020 0.21780 0.22618 + Eigenvalues --- 0.25630 0.27228 0.27722 0.28296 0.29384 + Eigenvalues --- 0.31484 0.32989 0.33899 0.34038 0.34064 + Eigenvalues --- 0.34104 0.34215 0.34281 0.34303 0.34317 + Eigenvalues --- 0.34319 0.34363 0.34411 0.34697 0.35289 + Eigenvalues --- 0.37468 0.47845 0.49064 0.53610 0.58711 + Eigenvalues --- 0.95811 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 + RFO step: Lambda=-6.47893706D-05. + DidBck=F Rises=F RFO-DIIS coefs: 1.04326 0.14898 -0.19225 + Iteration 1 RMS(Cart)= 0.00909837 RMS(Int)= 0.00006338 + Iteration 2 RMS(Cart)= 0.00005411 RMS(Int)= 0.00005432 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005432 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05158 -0.00014 0.00009 -0.00034 -0.00026 2.05133 + R2 2.52002 0.00057 -0.00081 0.00119 0.00038 2.52041 + R3 2.82853 0.00009 0.00012 0.00025 0.00037 2.82890 + R4 2.63297 0.00034 0.00081 -0.00001 0.00081 2.63378 + R5 2.05181 -0.00010 -0.00002 -0.00029 -0.00031 2.05150 + R6 2.75055 0.00063 0.00108 -0.00023 0.00081 2.75135 + R7 2.77116 -0.00004 0.00045 -0.00045 0.00000 2.77116 + R8 2.91809 -0.00005 0.00081 -0.00086 -0.00009 2.91800 + R9 2.06693 -0.00064 -0.00015 -0.00145 -0.00160 2.06533 + R10 2.88451 0.00038 -0.00062 0.00076 0.00014 2.88466 + R11 2.88913 0.00009 0.00014 0.00062 0.00079 2.88992 + R12 2.05552 -0.00004 0.00013 -0.00027 -0.00014 2.05538 + R13 2.05913 -0.00021 -0.00009 -0.00056 -0.00065 2.05848 + R14 2.87070 0.00042 -0.00101 0.00185 0.00089 2.87159 + R15 2.05544 -0.00016 -0.00001 -0.00045 -0.00045 2.05499 + R16 2.06326 -0.00021 0.00009 -0.00062 -0.00053 2.06273 + R17 2.05868 -0.00012 -0.00006 -0.00030 -0.00036 2.05832 + R18 2.07159 -0.00010 0.00011 -0.00032 -0.00021 2.07138 + R19 2.27130 -0.00064 -0.00022 -0.00073 -0.00095 2.27034 + R20 2.51571 -0.00005 -0.00011 -0.00006 -0.00017 2.51554 + R21 1.84524 -0.00003 0.00073 -0.00046 0.00027 1.84551 + R22 2.06440 -0.00010 -0.00001 -0.00026 -0.00027 2.06413 + R23 2.06073 -0.00007 -0.00007 -0.00020 -0.00027 2.06046 + R24 2.06476 -0.00013 -0.00001 -0.00032 -0.00033 2.06443 + A1 2.09506 0.00008 -0.00011 0.00042 0.00031 2.09537 + A2 2.04097 -0.00018 -0.00020 -0.00068 -0.00088 2.04009 + A3 2.14700 0.00010 0.00031 0.00023 0.00054 2.14754 + A4 2.20670 0.00065 -0.00081 0.00264 0.00183 2.20854 + A5 2.09548 -0.00012 0.00060 -0.00040 0.00019 2.09567 + A6 1.98006 -0.00053 0.00018 -0.00231 -0.00214 1.97792 + A7 2.08662 0.00013 -0.00203 0.00270 0.00061 2.08723 + A8 2.07886 -0.00013 -0.00161 0.00179 0.00013 2.07899 + A9 1.92911 0.00010 -0.00126 0.00175 0.00012 1.92923 + A10 1.82722 -0.00011 -0.00025 0.00083 0.00037 1.82759 + A11 1.95696 -0.00019 0.00088 -0.00295 -0.00199 1.95496 + A12 1.94446 0.00073 -0.00268 0.00670 0.00409 1.94855 + A13 1.93743 0.00013 -0.00040 -0.00027 -0.00066 1.93677 + A14 1.94274 -0.00024 0.00018 -0.00015 0.00009 1.94283 + A15 1.85714 -0.00030 0.00219 -0.00399 -0.00183 1.85531 + A16 1.80935 0.00005 0.00140 0.00010 0.00131 1.81066 + A17 1.95868 -0.00011 -0.00005 -0.00021 -0.00017 1.95851 + A18 1.89723 0.00002 0.00023 -0.00135 -0.00110 1.89613 + A19 1.99016 0.00015 -0.00089 0.00142 0.00060 1.99076 + A20 1.91750 -0.00007 0.00006 0.00021 0.00030 1.91780 + A21 1.88862 -0.00003 -0.00063 -0.00027 -0.00094 1.88768 + A22 1.78175 0.00008 -0.00050 0.00218 0.00157 1.78332 + A23 1.97116 -0.00007 0.00031 -0.00169 -0.00135 1.96981 + A24 1.92875 -0.00009 0.00022 -0.00074 -0.00049 1.92826 + A25 1.96834 -0.00006 0.00008 0.00005 0.00019 1.96853 + A26 1.91522 0.00018 -0.00027 0.00140 0.00114 1.91636 + A27 1.89660 -0.00003 0.00013 -0.00099 -0.00087 1.89573 + A28 1.78588 -0.00015 -0.00073 -0.00005 -0.00094 1.78494 + A29 1.92545 -0.00007 -0.00015 -0.00162 -0.00171 1.92373 + A30 1.93743 0.00006 -0.00009 0.00070 0.00066 1.93809 + A31 1.98518 0.00016 0.00073 0.00049 0.00126 1.98645 + A32 1.93150 0.00010 -0.00038 0.00153 0.00118 1.93267 + A33 1.89708 -0.00010 0.00054 -0.00097 -0.00046 1.89663 + A34 2.14507 -0.00061 0.00071 -0.00267 -0.00199 2.14308 + A35 2.01720 0.00015 0.00019 0.00020 0.00035 2.01756 + A36 2.12083 0.00045 -0.00091 0.00236 0.00142 2.12224 + A37 1.86290 0.00062 -0.00344 0.00559 0.00215 1.86504 + A38 1.94247 0.00014 -0.00050 0.00128 0.00078 1.94325 + A39 1.94138 -0.00021 0.00046 -0.00150 -0.00104 1.94034 + A40 1.94209 0.00005 -0.00040 0.00058 0.00018 1.94227 + A41 1.88492 0.00005 0.00015 0.00021 0.00037 1.88528 + A42 1.86443 -0.00006 0.00024 -0.00042 -0.00018 1.86425 + A43 1.88542 0.00004 0.00006 -0.00014 -0.00008 1.88534 + D1 -0.03209 0.00007 -0.00207 0.00299 0.00092 -0.03117 + D2 -3.12390 0.00015 -0.00096 0.00488 0.00392 -3.11998 + D3 3.09007 0.00003 -0.00219 0.00139 -0.00080 3.08927 + D4 -0.00173 0.00011 -0.00109 0.00328 0.00219 0.00046 + D5 -1.04594 -0.00000 0.00041 0.00108 0.00149 -1.04444 + D6 3.13450 -0.00002 0.00024 0.00097 0.00121 3.13571 + D7 1.03137 0.00004 0.00012 0.00178 0.00190 1.03326 + D8 2.11452 0.00003 0.00053 0.00262 0.00315 2.11767 + D9 0.01177 0.00001 0.00036 0.00251 0.00287 0.01464 + D10 -2.09136 0.00008 0.00024 0.00332 0.00356 -2.08781 + D11 0.31878 -0.00015 -0.00135 -0.00467 -0.00600 0.31278 + D12 2.77973 0.00004 -0.01046 0.00589 -0.00458 2.77515 + D13 -2.86978 -0.00021 -0.00239 -0.00641 -0.00877 -2.87855 + D14 -0.40883 -0.00003 -0.01149 0.00415 -0.00736 -0.41618 + D15 2.62860 0.00002 0.00433 0.00740 0.01171 2.64031 + D16 0.52651 0.00004 0.00450 0.00881 0.01335 0.53986 + D17 -1.55283 0.00006 0.00291 0.01130 0.01424 -1.53860 + D18 0.11447 -0.00006 0.01281 -0.00230 0.01042 0.12489 + D19 -1.98762 -0.00005 0.01298 -0.00089 0.01206 -1.97556 + D20 2.21622 -0.00003 0.01139 0.00160 0.01295 2.22917 + D21 -3.03384 -0.00012 -0.00255 -0.00462 -0.00717 -3.04101 + D22 1.13126 -0.00018 -0.00291 -0.00439 -0.00729 1.12397 + D23 -0.97278 -0.00005 -0.00343 -0.00255 -0.00602 -0.97879 + D24 -0.51656 0.00008 -0.01112 0.00540 -0.00569 -0.52225 + D25 -2.63464 0.00001 -0.01149 0.00564 -0.00582 -2.64046 + D26 1.54451 0.00014 -0.01201 0.00747 -0.00454 1.53997 + D27 0.33254 0.00012 -0.00936 -0.00126 -0.01064 0.32190 + D28 2.48814 0.00027 -0.00956 0.00041 -0.00915 2.47899 + D29 -1.70674 0.00017 -0.01022 -0.00095 -0.01115 -1.71789 + D30 2.44757 -0.00011 -0.00867 -0.00444 -0.01316 2.43442 + D31 -1.68001 0.00004 -0.00887 -0.00277 -0.01167 -1.69168 + D32 0.40830 -0.00006 -0.00953 -0.00413 -0.01367 0.39463 + D33 -1.77036 -0.00056 -0.00608 -0.00972 -0.01582 -1.78618 + D34 0.38524 -0.00041 -0.00628 -0.00804 -0.01433 0.37091 + D35 2.47355 -0.00051 -0.00694 -0.00941 -0.01633 2.45722 + D36 2.94539 0.00027 0.00623 -0.00126 0.00503 2.95042 + D37 -0.21029 -0.00037 0.00286 -0.00995 -0.00702 -0.21731 + D38 -1.30542 0.00044 0.00430 0.00391 0.00814 -1.29728 + D39 1.82209 -0.00020 0.00093 -0.00478 -0.00392 1.81817 + D40 0.80752 0.00027 0.00526 0.00096 0.00623 0.81376 + D41 -2.34816 -0.00037 0.00189 -0.00773 -0.00582 -2.35398 + D42 -0.63676 -0.00013 0.00286 0.00420 0.00712 -0.62965 + D43 -2.75506 -0.00007 0.00293 0.00363 0.00660 -2.74847 + D44 1.39944 0.00008 0.00238 0.00664 0.00904 1.40848 + D45 -2.77159 -0.00011 0.00246 0.00358 0.00609 -2.76550 + D46 1.39329 -0.00005 0.00253 0.00302 0.00557 1.39886 + D47 -0.73539 0.00011 0.00198 0.00603 0.00801 -0.72738 + D48 1.38825 -0.00012 0.00387 0.00279 0.00667 1.39491 + D49 -0.73006 -0.00006 0.00394 0.00222 0.00615 -0.72391 + D50 -2.85874 0.00009 0.00339 0.00523 0.00859 -2.85015 + D51 0.69995 0.00002 0.00448 -0.00585 -0.00138 0.69858 + D52 2.77644 -0.00008 0.00421 -0.00758 -0.00339 2.77305 + D53 -1.36532 -0.00001 0.00516 -0.00733 -0.00216 -1.36748 + D54 2.82021 -0.00005 0.00458 -0.00649 -0.00192 2.81828 + D55 -1.38649 -0.00015 0.00430 -0.00822 -0.00394 -1.39043 + D56 0.75493 -0.00008 0.00525 -0.00797 -0.00271 0.75222 + D57 -1.34600 0.00001 0.00461 -0.00672 -0.00210 -1.34810 + D58 0.73049 -0.00010 0.00433 -0.00845 -0.00412 0.72637 + D59 2.87191 -0.00003 0.00528 -0.00820 -0.00289 2.86902 + D60 0.05223 0.00027 0.00878 -0.00087 0.00792 0.06015 + D61 -3.10324 -0.00037 0.00546 -0.00947 -0.00401 -3.10725 + Item Value Threshold Converged? + Maximum Force 0.000730 0.000450 NO + RMS Force 0.000235 0.000300 YES + Maximum Displacement 0.037813 0.001800 NO + RMS Displacement 0.009108 0.001200 NO + Predicted change in Energy=-3.191884D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.233698 2.259748 -0.144864 + 2 6 0 0.743841 1.958157 -0.507912 + 3 6 0 1.097728 0.672438 -0.484285 + 4 7 0 0.338449 -0.388330 0.006399 + 5 6 0 -1.095379 -0.219526 0.194663 + 6 6 0 -1.684623 -1.634654 0.008727 + 7 6 0 -0.478847 -2.557251 0.192060 + 8 6 0 0.641358 -1.750793 -0.443456 + 9 1 0 1.636798 -2.043982 -0.112500 + 10 1 0 -1.523689 0.480434 -0.527201 + 11 6 0 -1.419708 0.339284 1.577676 + 12 1 0 -2.503341 -1.832860 0.696785 + 13 1 0 -2.066708 -1.721928 -1.007622 + 14 1 0 -0.615718 -3.529381 -0.275686 + 15 1 0 -0.270523 -2.707246 1.252996 + 16 1 0 0.599594 -1.822854 -1.536416 + 17 8 0 -2.513023 0.735648 1.879262 + 18 8 0 -0.414773 0.333071 2.450644 + 19 1 0 0.371461 0.002258 1.975092 + 20 1 0 2.082764 0.372911 -0.828574 + 21 6 0 1.649942 3.045392 -0.995643 + 22 1 0 1.202467 3.591814 -1.828884 + 23 1 0 2.605070 2.640871 -1.331723 + 24 1 0 1.850557 3.776882 -0.209437 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085516 0.000000 + 3 C 2.099394 1.333742 0.000000 + 4 N 2.713402 2.436158 1.393738 0.000000 + 5 C 2.646615 2.935753 2.462983 1.455953 0.000000 + 6 C 4.158743 4.367224 3.647905 2.376162 1.544140 + 7 C 4.834987 4.730100 3.657038 2.325223 2.417659 + 8 C 4.115740 3.710926 2.466169 1.466434 2.401713 + 9 H 4.692750 4.119569 2.794237 2.107375 3.299664 + 10 H 2.230744 2.706609 2.628790 2.122979 1.092923 + 11 C 2.839356 3.413411 3.271110 2.467681 1.526494 + 12 H 4.754901 5.134909 4.543032 3.261758 2.199393 + 13 H 4.467440 4.657459 4.002565 2.931127 2.155500 + 14 H 5.803195 5.658216 4.542543 3.294876 3.377342 + 15 H 5.160077 5.088784 4.038876 2.702262 2.826518 + 16 H 4.392998 3.921056 2.753470 2.122813 2.905207 + 17 O 3.408120 4.219038 4.316002 3.591912 2.399989 + 18 O 3.237519 3.568802 3.319132 2.657460 2.420338 + 19 H 3.155423 3.182691 2.650499 2.007336 2.317485 + 20 H 3.064900 2.099653 1.085609 2.078293 3.390956 + 21 C 2.211146 1.496991 2.489446 3.809797 4.428691 + 22 H 2.583195 2.150381 3.215847 4.467252 4.888880 + 23 H 3.100402 2.146843 2.620106 4.013004 4.919862 + 24 H 2.578756 2.149806 3.206223 4.436445 4.981276 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529278 0.000000 + 8 C 2.372371 1.519578 0.000000 + 9 H 3.348744 2.198217 1.089217 0.000000 + 10 H 2.187856 3.291893 3.110115 4.066121 0.000000 + 11 C 2.535392 3.345903 3.563901 4.228343 2.112166 + 12 H 1.087661 2.208634 3.346045 4.223774 2.794492 + 13 H 1.089299 2.158310 2.766359 3.823732 2.318636 + 14 H 2.193955 1.087454 2.184437 2.703122 4.119016 + 15 H 2.167564 1.091551 2.150414 2.437698 3.860159 + 16 H 2.764151 2.165641 1.096129 1.775452 3.291198 + 17 O 3.131051 4.222287 4.639776 5.377218 2.614379 + 18 O 3.383403 3.668688 3.719370 4.053274 3.181033 + 19 H 3.282309 3.233159 2.999234 3.185312 3.175172 + 20 H 4.350241 4.023605 2.595397 2.559887 3.620620 + 21 C 5.833603 6.109992 4.932093 5.165448 4.107358 + 22 H 6.247245 6.687453 5.547765 5.907353 4.336703 + 23 H 6.203094 6.233212 4.892023 4.936791 4.728783 + 24 H 6.467597 6.760811 5.663225 5.825594 4.727904 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.582332 0.000000 + 13 H 3.369121 1.762940 0.000000 + 14 H 4.364392 2.717904 2.430636 0.000000 + 15 H 3.272214 2.461584 3.050824 1.769727 0.000000 + 16 H 4.295345 3.823021 2.720106 2.445129 3.052879 + 17 O 1.201414 2.827646 3.817457 5.141405 4.156264 + 18 O 1.331167 3.482728 4.348737 4.731996 3.270886 + 19 H 1.865425 3.642281 4.220672 4.302673 2.876626 + 20 H 4.249527 5.312673 4.651723 4.776544 4.399802 + 21 C 4.834020 6.626569 6.044914 6.991366 6.468184 + 22 H 5.390678 7.038402 6.292681 7.511966 7.165601 + 23 H 5.473640 7.086957 6.400357 7.039936 6.599406 + 24 H 5.070058 7.158691 6.798454 7.711574 6.977220 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.282156 0.000000 + 18 O 4.644739 2.211605 0.000000 + 19 H 3.964059 2.977800 0.976602 0.000000 + 20 H 2.742666 5.346513 4.122201 3.305523 0.000000 + 21 C 5.009540 5.561499 4.847332 4.440771 2.712453 + 22 H 5.455971 5.976026 5.616870 5.295821 3.483802 + 23 H 4.897823 6.335232 5.362060 4.783964 2.381093 + 24 H 5.889213 5.714244 4.905872 4.605179 3.467603 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092291 0.000000 + 23 H 1.090346 1.765999 0.000000 + 24 H 1.092449 1.754104 1.766164 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.883130 1.024590 -0.710853 + 2 6 0 2.288693 0.111738 -0.285924 + 3 6 0 1.467696 -0.830660 0.179605 + 4 7 0 0.075789 -0.772195 0.220615 + 5 6 0 -0.627944 0.194586 -0.609983 + 6 6 0 -1.998105 -0.457633 -0.895702 + 7 6 0 -2.121391 -1.532335 0.185273 + 8 6 0 -0.688289 -2.020105 0.317232 + 9 1 0 -0.478427 -2.517792 1.263096 + 10 1 0 -0.092325 0.402611 -1.539671 + 11 6 0 -0.789266 1.535790 0.100885 + 12 1 0 -2.807747 0.268646 -0.893359 + 13 1 0 -1.963327 -0.924017 -1.879495 + 14 1 0 -2.813345 -2.326377 -0.085381 + 15 1 0 -2.449732 -1.090206 1.127715 + 16 1 0 -0.433480 -2.702100 -0.502191 + 17 8 0 -1.164752 2.529031 -0.461146 + 18 8 0 -0.515300 1.532880 1.403551 + 19 1 0 -0.202076 0.634794 1.625098 + 20 1 0 1.873212 -1.734865 0.622909 + 21 6 0 3.780099 -0.006045 -0.232873 + 22 1 0 4.219217 0.052614 -1.231289 + 23 1 0 4.084732 -0.952579 0.214482 + 24 1 0 4.221113 0.802750 0.354325 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4031564 0.9006754 0.6444895 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.1161655980 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.1152468425 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.1106235589 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18898 LenP2D= 39984. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.36D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54762.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999999 -0.000193 -0.000796 0.001351 Ang= -0.18 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9324507. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 766. + Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 789 422. + Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 252. + Iteration 1 A^-1*A deviation from orthogonality is 4.98D-15 for 1187 1123. + Error on total polarization charges = 0.03641 + SCF Done: E(RM062X) = -517.877298016 A.U. after 9 cycles + NFock= 9 Conv=0.70D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.90 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18898 LenP2D= 39984. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000011644 0.000028072 -0.000005034 + 2 6 -0.000076547 0.000194815 -0.000128940 + 3 6 -0.000151214 -0.000267775 0.000302028 + 4 7 0.000071613 -0.000016222 -0.000737780 + 5 6 0.000458852 -0.000047346 0.000403034 + 6 6 -0.000018414 -0.000056836 -0.000226121 + 7 6 0.000138944 0.000097176 0.000250195 + 8 6 -0.000086761 0.000147240 0.000051597 + 9 1 0.000015031 0.000028921 -0.000008274 + 10 1 0.000002477 0.000087113 0.000000688 + 11 6 -0.000283249 0.000293192 0.000187667 + 12 1 0.000075404 -0.000038584 0.000062040 + 13 1 -0.000148389 -0.000026438 0.000056366 + 14 1 -0.000102088 0.000017721 -0.000078698 + 15 1 -0.000013641 -0.000096557 -0.000094766 + 16 1 0.000047374 -0.000032763 0.000020152 + 17 8 -0.000055072 -0.000076452 -0.000058700 + 18 8 0.000383907 -0.000220426 -0.000506120 + 19 1 -0.000234066 0.000026071 0.000408886 + 20 1 0.000049517 -0.000046281 0.000077165 + 21 6 -0.000068858 0.000063630 -0.000019683 + 22 1 -0.000014394 -0.000003493 0.000052451 + 23 1 0.000009004 -0.000041768 -0.000014514 + 24 1 0.000012214 -0.000013007 0.000006361 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000737780 RMS 0.000180602 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000409163 RMS 0.000084807 + Search for a local minimum. + Step number 8 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 7 8 + DE= -3.50D-05 DEPred=-3.19D-05 R= 1.10D+00 + TightC=F SS= 1.41D+00 RLast= 6.22D-02 DXNew= 1.2000D+00 1.8673D-01 + Trust test= 1.10D+00 RLast= 6.22D-02 DXMaxT set to 7.14D-01 + ITU= 1 1 1 1 -1 1 1 0 + Eigenvalues --- 0.00165 0.00576 0.00675 0.00831 0.01078 + Eigenvalues --- 0.01585 0.01700 0.02458 0.02675 0.02862 + Eigenvalues --- 0.02980 0.03441 0.04726 0.04810 0.05030 + Eigenvalues --- 0.05373 0.05456 0.05844 0.06266 0.06432 + Eigenvalues --- 0.06603 0.06765 0.07050 0.07203 0.07250 + Eigenvalues --- 0.08195 0.09243 0.10639 0.14800 0.15807 + Eigenvalues --- 0.15957 0.16001 0.16019 0.16087 0.16515 + Eigenvalues --- 0.18843 0.19753 0.21047 0.21892 0.22516 + Eigenvalues --- 0.25410 0.27236 0.27910 0.28302 0.29411 + Eigenvalues --- 0.31805 0.32993 0.33966 0.34032 0.34052 + Eigenvalues --- 0.34099 0.34253 0.34289 0.34313 0.34314 + Eigenvalues --- 0.34339 0.34376 0.34610 0.34973 0.35350 + Eigenvalues --- 0.37548 0.48518 0.50152 0.53600 0.58506 + Eigenvalues --- 0.96817 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 + RFO step: Lambda=-1.55231975D-05. + DidBck=F Rises=F RFO-DIIS coefs: 1.80842 -0.67906 -0.26334 0.13399 + Iteration 1 RMS(Cart)= 0.00721035 RMS(Int)= 0.00003347 + Iteration 2 RMS(Cart)= 0.00004218 RMS(Int)= 0.00002023 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002023 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05133 0.00001 -0.00022 0.00027 0.00005 2.05137 + R2 2.52041 0.00023 0.00037 -0.00014 0.00023 2.52064 + R3 2.82890 -0.00003 0.00046 -0.00048 -0.00002 2.82888 + R4 2.63378 -0.00029 0.00079 -0.00145 -0.00066 2.63312 + R5 2.05150 0.00004 -0.00034 0.00042 0.00008 2.05158 + R6 2.75135 -0.00010 -0.00000 -0.00082 -0.00080 2.75055 + R7 2.77116 -0.00015 -0.00008 -0.00039 -0.00047 2.77069 + R8 2.91800 0.00011 -0.00022 0.00093 0.00072 2.91872 + R9 2.06533 0.00006 -0.00156 0.00150 -0.00006 2.06526 + R10 2.88466 0.00007 -0.00102 0.00075 -0.00027 2.88439 + R11 2.88992 -0.00001 0.00065 -0.00012 0.00051 2.89043 + R12 2.05538 -0.00001 -0.00016 0.00012 -0.00004 2.05535 + R13 2.05848 0.00000 -0.00067 0.00053 -0.00015 2.05833 + R14 2.87159 0.00003 0.00092 -0.00089 0.00001 2.87159 + R15 2.05499 0.00003 -0.00045 0.00047 0.00002 2.05501 + R16 2.06273 -0.00007 -0.00054 0.00019 -0.00034 2.06239 + R17 2.05832 0.00001 -0.00038 0.00034 -0.00004 2.05828 + R18 2.07138 -0.00003 -0.00021 0.00009 -0.00012 2.07127 + R19 2.27034 0.00002 -0.00101 0.00067 -0.00034 2.27000 + R20 2.51554 0.00003 0.00017 -0.00026 -0.00009 2.51545 + R21 1.84551 -0.00041 0.00046 -0.00141 -0.00095 1.84456 + R22 2.06413 -0.00004 -0.00026 0.00006 -0.00020 2.06393 + R23 2.06046 0.00004 -0.00031 0.00038 0.00007 2.06053 + R24 2.06443 -0.00001 -0.00032 0.00024 -0.00008 2.06435 + A1 2.09537 0.00004 0.00025 -0.00003 0.00022 2.09559 + A2 2.04009 -0.00001 -0.00095 0.00076 -0.00019 2.03990 + A3 2.14754 -0.00003 0.00067 -0.00071 -0.00004 2.14750 + A4 2.20854 0.00010 0.00175 -0.00133 0.00042 2.20895 + A5 2.09567 0.00001 0.00022 0.00034 0.00056 2.09624 + A6 1.97792 -0.00011 -0.00208 0.00112 -0.00096 1.97696 + A7 2.08723 -0.00007 0.00044 -0.00065 -0.00018 2.08705 + A8 2.07899 0.00004 0.00024 0.00067 0.00093 2.07992 + A9 1.92923 0.00007 -0.00016 0.00086 0.00085 1.93009 + A10 1.82759 -0.00003 0.00074 -0.00085 -0.00004 1.82754 + A11 1.95496 -0.00008 -0.00211 0.00129 -0.00085 1.95411 + A12 1.94855 0.00022 0.00188 -0.00003 0.00183 1.95038 + A13 1.93677 0.00007 0.00044 -0.00012 0.00032 1.93709 + A14 1.94283 -0.00011 0.00025 -0.00046 -0.00024 1.94258 + A15 1.85531 -0.00008 -0.00114 0.00016 -0.00097 1.85434 + A16 1.81066 -0.00005 0.00072 0.00045 0.00122 1.81189 + A17 1.95851 0.00001 -0.00011 -0.00023 -0.00037 1.95814 + A18 1.89613 0.00006 -0.00089 0.00166 0.00077 1.89690 + A19 1.99076 -0.00002 0.00058 -0.00238 -0.00182 1.98893 + A20 1.91780 0.00004 0.00051 0.00082 0.00133 1.91912 + A21 1.88768 -0.00003 -0.00082 -0.00010 -0.00090 1.88678 + A22 1.78332 -0.00001 0.00137 -0.00014 0.00126 1.78458 + A23 1.96981 -0.00006 -0.00119 -0.00056 -0.00176 1.96805 + A24 1.92826 0.00003 -0.00058 0.00108 0.00049 1.92875 + A25 1.96853 0.00003 0.00026 -0.00013 0.00012 1.96864 + A26 1.91636 0.00003 0.00104 -0.00051 0.00053 1.91688 + A27 1.89573 -0.00001 -0.00076 0.00026 -0.00049 1.89524 + A28 1.78494 -0.00000 -0.00058 0.00059 0.00008 1.78503 + A29 1.92373 -0.00000 -0.00172 0.00121 -0.00054 1.92320 + A30 1.93809 0.00001 0.00021 0.00022 0.00042 1.93851 + A31 1.98645 0.00001 0.00149 -0.00121 0.00027 1.98671 + A32 1.93267 0.00001 0.00095 -0.00073 0.00021 1.93288 + A33 1.89663 -0.00002 -0.00037 -0.00003 -0.00039 1.89624 + A34 2.14308 -0.00011 -0.00216 0.00164 -0.00052 2.14256 + A35 2.01756 -0.00002 -0.00051 0.00022 -0.00029 2.01726 + A36 2.12224 0.00013 0.00251 -0.00179 0.00072 2.12296 + A37 1.86504 0.00039 0.00351 -0.00116 0.00235 1.86739 + A38 1.94325 -0.00000 0.00077 -0.00079 -0.00001 1.94324 + A39 1.94034 -0.00005 -0.00101 0.00052 -0.00048 1.93986 + A40 1.94227 0.00001 0.00022 -0.00019 0.00003 1.94230 + A41 1.88528 0.00003 0.00032 -0.00000 0.00032 1.88560 + A42 1.86425 0.00001 -0.00019 0.00031 0.00012 1.86437 + A43 1.88534 0.00001 -0.00010 0.00016 0.00005 1.88539 + D1 -0.03117 0.00002 0.00038 0.00045 0.00083 -0.03034 + D2 -3.11998 0.00000 0.00309 -0.00286 0.00024 -3.11974 + D3 3.08927 0.00002 -0.00102 0.00148 0.00045 3.08973 + D4 0.00046 -0.00000 0.00170 -0.00183 -0.00014 0.00032 + D5 -1.04444 0.00001 0.00145 0.00150 0.00295 -1.04150 + D6 3.13571 0.00001 0.00120 0.00167 0.00287 3.13858 + D7 1.03326 0.00002 0.00187 0.00125 0.00311 1.03638 + D8 2.11767 0.00001 0.00280 0.00051 0.00331 2.12098 + D9 0.01464 0.00001 0.00255 0.00069 0.00323 0.01787 + D10 -2.08781 0.00002 0.00321 0.00026 0.00347 -2.08433 + D11 0.31278 -0.00016 -0.00611 -0.00529 -0.01141 0.30138 + D12 2.77515 -0.00006 -0.00498 -0.00355 -0.00853 2.76662 + D13 -2.87855 -0.00014 -0.00862 -0.00219 -0.01081 -2.88936 + D14 -0.41618 -0.00003 -0.00749 -0.00045 -0.00794 -0.42412 + D15 2.64031 0.00003 0.00875 0.00007 0.00884 2.64915 + D16 0.53986 0.00000 0.00891 0.00004 0.00894 0.54880 + D17 -1.53860 0.00000 0.01054 -0.00102 0.00951 -1.52909 + D18 0.12489 -0.00006 0.00761 -0.00152 0.00612 0.13101 + D19 -1.97556 -0.00009 0.00776 -0.00155 0.00623 -1.96933 + D20 2.22917 -0.00009 0.00939 -0.00262 0.00680 2.23596 + D21 -3.04101 -0.00002 -0.00482 0.00050 -0.00431 -3.04532 + D22 1.12397 -0.00003 -0.00540 0.00100 -0.00441 1.11956 + D23 -0.97879 -0.00001 -0.00393 0.00008 -0.00383 -0.98263 + D24 -0.52225 0.00003 -0.00360 0.00155 -0.00205 -0.52430 + D25 -2.64046 0.00002 -0.00419 0.00205 -0.00216 -2.64261 + D26 1.53997 0.00004 -0.00272 0.00113 -0.00158 1.53838 + D27 0.32190 0.00008 -0.00836 0.00069 -0.00766 0.31424 + D28 2.47899 0.00003 -0.00725 -0.00205 -0.00930 2.46969 + D29 -1.71789 0.00003 -0.00892 -0.00121 -0.01014 -1.72803 + D30 2.43442 0.00001 -0.01022 0.00166 -0.00854 2.42587 + D31 -1.69168 -0.00004 -0.00910 -0.00108 -0.01017 -1.70186 + D32 0.39463 -0.00004 -0.01078 -0.00024 -0.01102 0.38361 + D33 -1.78618 -0.00012 -0.01121 0.00149 -0.00971 -1.79588 + D34 0.37091 -0.00016 -0.01010 -0.00125 -0.01134 0.35957 + D35 2.45722 -0.00016 -0.01177 -0.00041 -0.01219 2.44503 + D36 2.95042 -0.00003 -0.00821 -0.00051 -0.00876 2.94167 + D37 -0.21731 -0.00010 -0.01542 0.00268 -0.01276 -0.23008 + D38 -1.29728 0.00001 -0.00593 -0.00189 -0.00780 -1.30508 + D39 1.81817 -0.00006 -0.01314 0.00130 -0.01181 1.80636 + D40 0.81376 -0.00002 -0.00597 -0.00219 -0.00816 0.80559 + D41 -2.35398 -0.00009 -0.01318 0.00100 -0.01217 -2.36615 + D42 -0.62965 -0.00004 0.00621 0.00034 0.00652 -0.62312 + D43 -2.74847 -0.00003 0.00565 0.00086 0.00649 -2.74197 + D44 1.40848 0.00000 0.00788 0.00013 0.00800 1.41648 + D45 -2.76550 -0.00001 0.00553 0.00168 0.00719 -2.75831 + D46 1.39886 0.00000 0.00496 0.00221 0.00716 1.40602 + D47 -0.72738 0.00003 0.00720 0.00147 0.00867 -0.71871 + D48 1.39491 0.00002 0.00580 0.00286 0.00865 1.40356 + D49 -0.72391 0.00003 0.00523 0.00339 0.00862 -0.71529 + D50 -2.85015 0.00006 0.00747 0.00266 0.01013 -2.84002 + D51 0.69858 0.00002 -0.00183 -0.00132 -0.00316 0.69542 + D52 2.77305 0.00002 -0.00353 -0.00009 -0.00361 2.76944 + D53 -1.36748 0.00001 -0.00220 -0.00158 -0.00378 -1.37126 + D54 2.81828 -0.00005 -0.00227 -0.00215 -0.00442 2.81386 + D55 -1.39043 -0.00005 -0.00396 -0.00092 -0.00488 -1.39531 + D56 0.75222 -0.00007 -0.00263 -0.00240 -0.00504 0.74719 + D57 -1.34810 -0.00003 -0.00232 -0.00226 -0.00459 -1.35270 + D58 0.72637 -0.00003 -0.00402 -0.00104 -0.00505 0.72132 + D59 2.86902 -0.00004 -0.00268 -0.00252 -0.00521 2.86381 + D60 0.06015 -0.00008 0.00148 -0.00027 0.00122 0.06137 + D61 -3.10725 -0.00015 -0.00568 0.00293 -0.00276 -3.11001 + Item Value Threshold Converged? + Maximum Force 0.000409 0.000450 YES + RMS Force 0.000085 0.000300 YES + Maximum Displacement 0.030317 0.001800 NO + RMS Displacement 0.007212 0.001200 NO + Predicted change in Energy=-7.696808D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.238787 2.257781 -0.156164 + 2 6 0 0.742150 1.957525 -0.511138 + 3 6 0 1.099023 0.672619 -0.481876 + 4 7 0 0.338934 -0.389108 0.004468 + 5 6 0 -1.094177 -0.219266 0.193962 + 6 6 0 -1.684014 -1.635475 0.015092 + 7 6 0 -0.476899 -2.558525 0.189384 + 8 6 0 0.641373 -1.750634 -0.447722 + 9 1 0 1.637820 -2.043197 -0.119324 + 10 1 0 -1.522556 0.477583 -0.530816 + 11 6 0 -1.419085 0.346504 1.573849 + 12 1 0 -2.495604 -1.833484 0.711568 + 13 1 0 -2.077079 -1.724513 -0.996825 + 14 1 0 -0.617340 -3.528373 -0.282049 + 15 1 0 -0.264232 -2.714035 1.248476 + 16 1 0 0.597638 -1.821679 -1.540610 + 17 8 0 -2.510526 0.751692 1.869722 + 18 8 0 -0.418368 0.331316 2.451465 + 19 1 0 0.367469 -0.007875 1.982231 + 20 1 0 2.087324 0.374156 -0.817764 + 21 6 0 1.649423 3.045869 -0.994162 + 22 1 0 1.205796 3.591444 -1.829871 + 23 1 0 2.606812 2.642074 -1.324757 + 24 1 0 1.844905 3.777700 -0.207039 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085540 0.000000 + 3 C 2.099658 1.333866 0.000000 + 4 N 2.713961 2.436210 1.393388 0.000000 + 5 C 2.643868 2.933885 2.462182 1.455528 0.000000 + 6 C 4.156374 4.367246 3.649598 2.376102 1.544523 + 7 C 4.834553 4.729854 3.657104 2.325112 2.419336 + 8 C 4.114253 3.710070 2.466326 1.466185 2.401870 + 9 H 4.692699 4.118437 2.792383 2.106760 3.299800 + 10 H 2.226551 2.705459 2.629279 2.121987 1.092891 + 11 C 2.835318 3.407858 3.266991 2.468748 1.526352 + 12 H 4.752329 5.133207 4.541608 3.258960 2.199458 + 13 H 4.465947 4.662761 4.012360 2.936496 2.156348 + 14 H 5.799890 5.656480 4.542484 3.294167 3.377003 + 15 H 5.166489 5.092398 4.040050 2.704931 2.832787 + 16 H 4.388427 3.919577 2.755690 2.122841 2.904945 + 17 O 3.396073 4.207425 4.308725 3.591659 2.399369 + 18 O 3.247037 3.573287 3.320159 2.660886 2.419954 + 19 H 3.173874 3.196884 2.658960 2.014373 2.319267 + 20 H 3.065379 2.100136 1.085652 2.077380 3.390824 + 21 C 2.211032 1.496981 2.489517 3.809687 4.427199 + 22 H 2.582010 2.150283 3.216836 4.467779 4.889508 + 23 H 3.100118 2.146521 2.619663 4.012254 4.918445 + 24 H 2.579634 2.149786 3.205215 4.435648 4.977423 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529550 0.000000 + 8 C 2.373791 1.519581 0.000000 + 9 H 3.349461 2.198386 1.089195 0.000000 + 10 H 2.188401 3.290902 3.107160 4.063451 0.000000 + 11 C 2.535381 3.353156 3.567945 4.233459 2.111280 + 12 H 1.087643 2.207607 3.345362 4.221322 2.798459 + 13 H 1.089221 2.159454 2.773477 3.830410 2.318164 + 14 H 2.192977 1.087464 2.184528 2.705175 4.114485 + 15 H 2.168019 1.091369 2.150663 2.436945 3.864671 + 16 H 2.767818 2.165745 1.096067 1.775135 3.286565 + 17 O 3.133901 4.232813 4.643990 5.382980 2.610326 + 18 O 3.377283 3.670370 3.723286 4.058963 3.183493 + 19 H 3.275256 3.230027 3.002816 3.189492 3.181709 + 20 H 4.353763 4.023706 2.596621 2.556065 3.622743 + 21 C 5.834842 6.109932 4.931653 5.163727 4.107583 + 22 H 6.251046 6.688122 5.546774 5.904388 4.339076 + 23 H 6.205144 6.232827 4.891629 4.933942 4.729381 + 24 H 6.465684 6.759857 5.662940 5.825240 4.726033 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.579684 0.000000 + 13 H 3.366071 1.762284 0.000000 + 14 H 4.370564 2.718051 2.428097 0.000000 + 15 H 3.287317 2.458182 3.050728 1.769276 0.000000 + 16 H 4.297447 3.826303 2.731163 2.443962 3.052559 + 17 O 1.201233 2.832786 3.812683 5.151041 4.176487 + 18 O 1.331118 3.468214 4.343783 4.733802 3.277972 + 19 H 1.866584 3.625551 4.218700 4.300083 2.874151 + 20 H 4.244466 5.311852 4.666768 4.778277 4.397282 + 21 C 4.826696 6.625621 6.053377 6.990421 6.470549 + 22 H 5.385624 7.041955 6.303224 7.510751 7.169119 + 23 H 5.466207 7.086036 6.411978 7.039661 6.599419 + 24 H 5.059476 7.153268 6.802945 7.710186 6.979227 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.283302 0.000000 + 18 O 4.648045 2.211847 0.000000 + 19 H 3.969039 2.978667 0.976100 0.000000 + 20 H 2.750157 5.339039 4.119247 3.308145 0.000000 + 21 C 5.009779 5.547095 4.849424 4.452828 2.713102 + 22 H 5.454854 5.963408 5.621049 5.309427 3.486028 + 23 H 4.899844 6.321819 5.362013 4.793022 2.381252 + 24 H 5.889578 5.695563 4.905876 4.615874 3.466390 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092184 0.000000 + 23 H 1.090384 1.766151 0.000000 + 24 H 1.092406 1.754062 1.766194 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.883681 1.015287 -0.718850 + 2 6 0 2.287048 0.104375 -0.287653 + 3 6 0 1.463880 -0.834320 0.181862 + 4 7 0 0.072262 -0.774831 0.219138 + 5 6 0 -0.627782 0.196494 -0.608526 + 6 6 0 -2.003009 -0.447426 -0.890781 + 7 6 0 -2.126387 -1.530305 0.182380 + 8 6 0 -0.694113 -2.021398 0.311003 + 9 1 0 -0.484016 -2.523196 1.254615 + 10 1 0 -0.092987 0.401242 -1.539376 + 11 6 0 -0.779427 1.539343 0.101061 + 12 1 0 -2.809176 0.282541 -0.876353 + 13 1 0 -1.977998 -0.904592 -1.879101 + 14 1 0 -2.819513 -2.320876 -0.095384 + 15 1 0 -2.455104 -1.095790 1.128016 + 16 1 0 -0.441325 -2.700823 -0.511094 + 17 8 0 -1.142367 2.535546 -0.463574 + 18 8 0 -0.516470 1.532815 1.405931 + 19 1 0 -0.214492 0.632450 1.631594 + 20 1 0 1.866838 -1.736516 0.631648 + 21 6 0 3.778184 -0.014769 -0.230482 + 22 1 0 4.219837 0.040574 -1.227851 + 23 1 0 4.080219 -0.960456 0.220504 + 24 1 0 4.218536 0.795122 0.355623 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4009014 0.9019562 0.6445899 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.0884001781 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.0874813026 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.0828546668 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18896 LenP2D= 39982. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.36D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54762.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999998 -0.000577 0.000275 0.001721 Ang= -0.21 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9282243. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 1753. + Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 1750 1493. + Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 1753. + Iteration 1 A^-1*A deviation from orthogonality is 8.39D-15 for 1184 1120. + Error on total polarization charges = 0.03635 + SCF Done: E(RM062X) = -517.877307731 A.U. after 9 cycles + NFock= 9 Conv=0.83D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.90 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18896 LenP2D= 39982. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000027414 0.000003613 -0.000007682 + 2 6 -0.000084692 0.000150741 -0.000055266 + 3 6 -0.000122570 -0.000303025 0.000193142 + 4 7 -0.000007989 0.000040575 -0.000231250 + 5 6 0.000412927 0.000048879 0.000066605 + 6 6 -0.000042765 -0.000038249 -0.000105194 + 7 6 0.000034801 0.000071853 0.000129968 + 8 6 -0.000114845 0.000178615 0.000031069 + 9 1 0.000022664 -0.000035889 0.000003383 + 10 1 -0.000126419 0.000014394 -0.000096827 + 11 6 0.000016837 -0.000327792 -0.000079782 + 12 1 0.000010794 -0.000043662 0.000059336 + 13 1 -0.000045794 -0.000012209 0.000009439 + 14 1 -0.000012668 -0.000009465 -0.000065640 + 15 1 0.000003051 -0.000030158 -0.000009531 + 16 1 0.000010052 0.000003372 -0.000034955 + 17 8 -0.000106303 0.000184176 0.000103229 + 18 8 0.000187474 -0.000031372 -0.000059868 + 19 1 -0.000095301 0.000079147 0.000101346 + 20 1 0.000027019 0.000051727 -0.000004201 + 21 6 0.000006851 -0.000041844 0.000054715 + 22 1 -0.000030083 0.000010900 0.000000976 + 23 1 0.000005017 0.000011279 -0.000021290 + 24 1 0.000024531 0.000024397 0.000018275 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000412927 RMS 0.000104281 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000206929 RMS 0.000049748 + Search for a local minimum. + Step number 9 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 7 8 9 + DE= -9.71D-06 DEPred=-7.70D-06 R= 1.26D+00 + TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 1.2000D+00 1.7106D-01 + Trust test= 1.26D+00 RLast= 5.70D-02 DXMaxT set to 7.14D-01 + ITU= 1 1 1 1 1 -1 1 1 0 + Eigenvalues --- 0.00134 0.00529 0.00629 0.00824 0.01034 + Eigenvalues --- 0.01554 0.01709 0.02474 0.02686 0.02863 + Eigenvalues --- 0.02976 0.03386 0.04750 0.04889 0.05041 + Eigenvalues --- 0.05429 0.05463 0.05858 0.06290 0.06570 + Eigenvalues --- 0.06728 0.06813 0.07055 0.07222 0.07252 + Eigenvalues --- 0.08230 0.09335 0.10682 0.14640 0.15850 + Eigenvalues --- 0.15975 0.16009 0.16057 0.16242 0.16446 + Eigenvalues --- 0.18982 0.19919 0.21068 0.21976 0.22404 + Eigenvalues --- 0.25818 0.27261 0.27834 0.28414 0.29390 + Eigenvalues --- 0.32321 0.33006 0.33863 0.34032 0.34063 + Eigenvalues --- 0.34111 0.34253 0.34309 0.34313 0.34315 + Eigenvalues --- 0.34338 0.34397 0.34674 0.35287 0.35889 + Eigenvalues --- 0.37498 0.48707 0.49914 0.53598 0.58473 + Eigenvalues --- 0.97976 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 + RFO step: Lambda=-4.04510815D-06. + DidBck=F Rises=F RFO-DIIS coefs: 1.14173 0.16436 -0.25613 -0.08951 0.03954 + Iteration 1 RMS(Cart)= 0.00421455 RMS(Int)= 0.00000841 + Iteration 2 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000394 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05137 -0.00003 -0.00007 -0.00000 -0.00008 2.05130 + R2 2.52064 0.00013 0.00013 0.00005 0.00018 2.52082 + R3 2.82888 -0.00000 0.00018 -0.00011 0.00007 2.82895 + R4 2.63312 -0.00021 0.00024 -0.00056 -0.00031 2.63281 + R5 2.05158 0.00001 -0.00012 0.00012 0.00000 2.05159 + R6 2.75055 -0.00014 -0.00005 -0.00046 -0.00051 2.75004 + R7 2.77069 -0.00012 -0.00007 -0.00037 -0.00044 2.77024 + R8 2.91872 0.00006 0.00006 0.00036 0.00043 2.91915 + R9 2.06526 0.00013 -0.00061 0.00067 0.00007 2.06533 + R10 2.88439 0.00002 -0.00045 0.00027 -0.00018 2.88421 + R11 2.89043 -0.00005 0.00033 -0.00016 0.00016 2.89059 + R12 2.05535 0.00004 -0.00006 0.00013 0.00007 2.05542 + R13 2.05833 0.00001 -0.00028 0.00018 -0.00010 2.05823 + R14 2.87159 -0.00001 0.00029 -0.00028 0.00001 2.87160 + R15 2.05501 0.00003 -0.00017 0.00019 0.00002 2.05503 + R16 2.06239 0.00000 -0.00025 0.00013 -0.00012 2.06227 + R17 2.05828 0.00004 -0.00015 0.00017 0.00002 2.05830 + R18 2.07127 0.00002 -0.00009 0.00010 0.00001 2.07128 + R19 2.27000 0.00019 -0.00044 0.00036 -0.00008 2.26992 + R20 2.51545 0.00008 0.00004 0.00003 0.00008 2.51553 + R21 1.84456 -0.00017 0.00008 -0.00042 -0.00034 1.84422 + R22 2.06393 0.00001 -0.00013 0.00009 -0.00004 2.06389 + R23 2.06053 0.00002 -0.00011 0.00011 0.00000 2.06053 + R24 2.06435 0.00003 -0.00013 0.00014 0.00001 2.06436 + A1 2.09559 0.00004 0.00012 0.00010 0.00022 2.09581 + A2 2.03990 0.00002 -0.00039 0.00027 -0.00012 2.03978 + A3 2.14750 -0.00006 0.00026 -0.00038 -0.00011 2.14739 + A4 2.20895 0.00010 0.00068 -0.00015 0.00052 2.20948 + A5 2.09624 -0.00010 0.00019 -0.00041 -0.00021 2.09603 + A6 1.97696 0.00000 -0.00091 0.00057 -0.00034 1.97662 + A7 2.08705 0.00003 0.00003 0.00030 0.00035 2.08739 + A8 2.07992 0.00001 0.00014 0.00044 0.00058 2.08051 + A9 1.93009 -0.00001 -0.00000 0.00007 0.00009 1.93018 + A10 1.82754 0.00005 0.00026 -0.00012 0.00014 1.82769 + A11 1.95411 0.00003 -0.00087 0.00102 0.00015 1.95426 + A12 1.95038 -0.00003 0.00085 -0.00061 0.00024 1.95062 + A13 1.93709 -0.00005 0.00018 -0.00057 -0.00038 1.93671 + A14 1.94258 -0.00002 0.00007 -0.00017 -0.00011 1.94248 + A15 1.85434 0.00003 -0.00046 0.00041 -0.00005 1.85428 + A16 1.81189 -0.00007 0.00052 -0.00012 0.00039 1.81228 + A17 1.95814 0.00005 -0.00010 0.00006 -0.00004 1.95810 + A18 1.89690 0.00001 -0.00022 0.00055 0.00034 1.89724 + A19 1.98893 -0.00002 -0.00009 -0.00072 -0.00080 1.98813 + A20 1.91912 0.00004 0.00038 0.00017 0.00055 1.91968 + A21 1.88678 -0.00001 -0.00047 0.00012 -0.00035 1.88642 + A22 1.78458 -0.00000 0.00067 -0.00015 0.00052 1.78510 + A23 1.96805 -0.00002 -0.00068 -0.00003 -0.00072 1.96734 + A24 1.92875 0.00002 -0.00014 0.00033 0.00018 1.92893 + A25 1.96864 0.00001 0.00012 -0.00025 -0.00013 1.96851 + A26 1.91688 -0.00000 0.00045 -0.00013 0.00033 1.91721 + A27 1.89524 0.00000 -0.00035 0.00022 -0.00013 1.89511 + A28 1.78503 0.00003 -0.00025 0.00009 -0.00014 1.78488 + A29 1.92320 0.00000 -0.00073 0.00048 -0.00026 1.92294 + A30 1.93851 -0.00000 0.00014 0.00007 0.00020 1.93871 + A31 1.98671 -0.00005 0.00064 -0.00071 -0.00007 1.98664 + A32 1.93288 0.00002 0.00037 0.00002 0.00038 1.93326 + A33 1.89624 0.00000 -0.00017 0.00006 -0.00011 1.89613 + A34 2.14256 0.00009 -0.00085 0.00082 -0.00003 2.14252 + A35 2.01726 0.00001 -0.00022 0.00025 0.00003 2.01730 + A36 2.12296 -0.00010 0.00099 -0.00100 -0.00002 2.12294 + A37 1.86739 0.00007 0.00147 -0.00059 0.00088 1.86827 + A38 1.94324 -0.00003 0.00026 -0.00038 -0.00012 1.94312 + A39 1.93986 0.00001 -0.00042 0.00032 -0.00010 1.93975 + A40 1.94230 0.00003 0.00007 0.00012 0.00018 1.94248 + A41 1.88560 -0.00000 0.00018 -0.00012 0.00006 1.88566 + A42 1.86437 -0.00000 -0.00004 0.00007 0.00003 1.86440 + A43 1.88539 -0.00002 -0.00003 -0.00001 -0.00004 1.88535 + D1 -0.03034 -0.00001 0.00016 -0.00034 -0.00018 -0.03052 + D2 -3.11974 0.00001 0.00116 -0.00051 0.00065 -3.11910 + D3 3.08973 -0.00002 -0.00043 -0.00064 -0.00107 3.08865 + D4 0.00032 -0.00001 0.00057 -0.00081 -0.00025 0.00008 + D5 -1.04150 -0.00000 0.00099 0.00033 0.00132 -1.04018 + D6 3.13858 0.00001 0.00087 0.00052 0.00139 3.13997 + D7 1.03638 -0.00000 0.00115 0.00024 0.00139 1.03777 + D8 2.12098 0.00001 0.00155 0.00062 0.00218 2.12316 + D9 0.01787 0.00002 0.00144 0.00081 0.00225 0.02012 + D10 -2.08433 0.00001 0.00172 0.00053 0.00225 -2.08208 + D11 0.30138 -0.00003 -0.00399 -0.00045 -0.00444 0.29694 + D12 2.76662 0.00001 -0.00362 0.00086 -0.00277 2.76385 + D13 -2.88936 -0.00004 -0.00491 -0.00032 -0.00522 -2.89458 + D14 -0.42412 -0.00000 -0.00454 0.00100 -0.00355 -0.42767 + D15 2.64915 0.00004 0.00480 0.00130 0.00611 2.65526 + D16 0.54880 0.00006 0.00489 0.00151 0.00640 0.55520 + D17 -1.52909 0.00003 0.00550 0.00070 0.00620 -1.52289 + D18 0.13101 0.00000 0.00442 -0.00003 0.00440 0.13541 + D19 -1.96933 0.00002 0.00451 0.00017 0.00469 -1.96464 + D20 2.23596 -0.00001 0.00512 -0.00063 0.00449 2.24045 + D21 -3.04532 -0.00006 -0.00257 -0.00147 -0.00404 -3.04935 + D22 1.11956 -0.00002 -0.00283 -0.00092 -0.00375 1.11581 + D23 -0.98263 -0.00002 -0.00222 -0.00136 -0.00358 -0.98621 + D24 -0.52430 -0.00001 -0.00224 -0.00020 -0.00243 -0.52673 + D25 -2.64261 0.00003 -0.00249 0.00035 -0.00214 -2.64476 + D26 1.53838 0.00003 -0.00188 -0.00009 -0.00197 1.53641 + D27 0.31424 0.00000 -0.00474 0.00018 -0.00455 0.30968 + D28 2.46969 -0.00004 -0.00456 -0.00074 -0.00530 2.46440 + D29 -1.72803 -0.00002 -0.00534 -0.00019 -0.00554 -1.73357 + D30 2.42587 0.00004 -0.00553 0.00104 -0.00449 2.42138 + D31 -1.70186 -0.00001 -0.00535 0.00011 -0.00523 -1.70709 + D32 0.38361 0.00002 -0.00614 0.00066 -0.00548 0.37813 + D33 -1.79588 0.00003 -0.00595 0.00107 -0.00487 -1.80076 + D34 0.35957 -0.00002 -0.00577 0.00015 -0.00562 0.35395 + D35 2.44503 0.00001 -0.00656 0.00070 -0.00586 2.43918 + D36 2.94167 -0.00005 -0.00391 -0.00080 -0.00471 2.93695 + D37 -0.23008 0.00004 -0.00741 0.00200 -0.00541 -0.23548 + D38 -1.30508 -0.00003 -0.00301 -0.00144 -0.00445 -1.30953 + D39 1.80636 0.00006 -0.00650 0.00136 -0.00514 1.80122 + D40 0.80559 -0.00008 -0.00304 -0.00197 -0.00501 0.80058 + D41 -2.36615 0.00001 -0.00654 0.00083 -0.00570 -2.37185 + D42 -0.62312 0.00002 0.00342 -0.00022 0.00320 -0.61993 + D43 -2.74197 0.00002 0.00321 0.00019 0.00340 -2.73858 + D44 1.41648 0.00002 0.00424 -0.00030 0.00393 1.42041 + D45 -2.75831 0.00001 0.00323 0.00021 0.00344 -2.75488 + D46 1.40602 0.00002 0.00302 0.00062 0.00364 1.40966 + D47 -0.71871 0.00001 0.00405 0.00012 0.00417 -0.71454 + D48 1.40356 0.00002 0.00362 0.00043 0.00405 1.40761 + D49 -0.71529 0.00002 0.00340 0.00084 0.00425 -0.71104 + D50 -2.84002 0.00002 0.00443 0.00035 0.00478 -2.83524 + D51 0.69542 0.00003 -0.00090 0.00029 -0.00062 0.69480 + D52 2.76944 0.00002 -0.00162 0.00057 -0.00105 2.76838 + D53 -1.37126 0.00001 -0.00110 0.00015 -0.00095 -1.37221 + D54 2.81386 -0.00000 -0.00124 0.00002 -0.00122 2.81264 + D55 -1.39531 -0.00000 -0.00196 0.00031 -0.00165 -1.39696 + D56 0.74719 -0.00002 -0.00144 -0.00012 -0.00155 0.74563 + D57 -1.35270 0.00001 -0.00129 0.00005 -0.00124 -1.35394 + D58 0.72132 0.00000 -0.00201 0.00033 -0.00167 0.71964 + D59 2.86381 -0.00001 -0.00148 -0.00009 -0.00157 2.86224 + D60 0.06137 -0.00002 0.00123 -0.00007 0.00117 0.06254 + D61 -3.11001 0.00007 -0.00223 0.00273 0.00049 -3.10952 + Item Value Threshold Converged? + Maximum Force 0.000207 0.000450 YES + RMS Force 0.000050 0.000300 YES + Maximum Displacement 0.017238 0.001800 NO + RMS Displacement 0.004216 0.001200 NO + Predicted change in Energy=-1.783201D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.240988 2.257450 -0.160979 + 2 6 0 0.741280 1.957428 -0.512328 + 3 6 0 1.098761 0.672628 -0.481515 + 4 7 0 0.338223 -0.389710 0.002314 + 5 6 0 -1.094551 -0.220050 0.192435 + 6 6 0 -1.684011 -1.637361 0.019189 + 7 6 0 -0.475424 -2.559464 0.188984 + 8 6 0 0.640584 -1.750651 -0.450926 + 9 1 0 1.638061 -2.042315 -0.124821 + 10 1 0 -1.524191 0.473718 -0.534602 + 11 6 0 -1.418895 0.350562 1.570355 + 12 1 0 -2.491385 -1.835072 0.720690 + 13 1 0 -2.083119 -1.728676 -0.990100 + 14 1 0 -0.617094 -3.528823 -0.283114 + 15 1 0 -0.259558 -2.716244 1.247177 + 16 1 0 0.594568 -1.821574 -1.543734 + 17 8 0 -2.509169 0.760422 1.863904 + 18 8 0 -0.419414 0.333425 2.449405 + 19 1 0 0.366219 -0.009093 1.982627 + 20 1 0 2.088675 0.374915 -0.813300 + 21 6 0 1.650216 3.046198 -0.991356 + 22 1 0 1.209014 3.592887 -1.827592 + 23 1 0 2.608384 2.642481 -1.319793 + 24 1 0 1.843812 3.777018 -0.202824 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085499 0.000000 + 3 C 2.099841 1.333961 0.000000 + 4 N 2.714702 2.436466 1.393223 0.000000 + 5 C 2.644141 2.934003 2.462052 1.455256 0.000000 + 6 C 4.157443 4.368873 3.651106 2.376205 1.544748 + 7 C 4.835297 4.730171 3.657054 2.324801 2.419956 + 8 C 4.114136 3.709954 2.466403 1.465950 2.401530 + 9 H 4.692559 4.117319 2.790876 2.106382 3.299767 + 10 H 2.228880 2.708182 2.631019 2.121880 1.092926 + 11 C 2.832173 3.403813 3.263814 2.468647 1.526257 + 12 H 4.752932 5.133567 4.541255 3.257578 2.199657 + 13 H 4.468791 4.668282 4.018616 2.939492 2.156759 + 14 H 5.799770 5.656560 4.542655 3.293650 3.376698 + 15 H 5.169225 5.093206 4.039537 2.705511 2.835609 + 16 H 4.387323 3.919971 2.757456 2.122784 2.903840 + 17 O 3.389084 4.200561 4.304167 3.591095 2.399224 + 18 O 3.247740 3.571618 3.318162 2.661803 2.419929 + 19 H 3.178202 3.198855 2.659578 2.016754 2.320159 + 20 H 3.065418 2.100097 1.085654 2.077007 3.390931 + 21 C 2.210951 1.497015 2.489553 3.809747 4.427583 + 22 H 2.581374 2.150214 3.217451 4.468546 4.891360 + 23 H 3.100002 2.146480 2.619540 4.011954 4.918602 + 24 H 2.580160 2.149948 3.204685 4.435144 4.976621 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529637 0.000000 + 8 C 2.374361 1.519585 0.000000 + 9 H 3.349760 2.198348 1.089207 0.000000 + 10 H 2.188351 3.289936 3.105008 4.061795 0.000000 + 11 C 2.535397 3.356571 3.569611 4.236090 2.111184 + 12 H 1.087679 2.207159 3.345002 4.220208 2.800309 + 13 H 1.089169 2.159892 2.776644 3.833309 2.317416 + 14 H 2.192563 1.087477 2.184448 2.705640 4.111740 + 15 H 2.168182 1.091307 2.150856 2.436702 3.866509 + 16 H 2.769222 2.166029 1.096074 1.775083 3.282660 + 17 O 3.135796 4.238291 4.645952 5.386081 2.608680 + 18 O 3.374782 3.671708 3.725438 4.062509 3.185045 + 19 H 3.272582 3.229537 3.005076 3.192634 3.184839 + 20 H 4.356082 4.023649 2.597366 2.553439 3.624946 + 21 C 5.837294 6.110237 4.931651 5.161782 4.111343 + 22 H 6.255852 6.689942 5.547226 5.902457 4.344128 + 23 H 6.207622 6.232697 4.891500 4.931206 4.732677 + 24 H 6.466090 6.758947 5.662547 5.823491 4.729198 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.578596 0.000000 + 13 H 3.364574 1.762046 0.000000 + 14 H 4.373541 2.718342 2.426848 0.000000 + 15 H 3.294511 2.456563 3.050586 1.769155 0.000000 + 16 H 4.297646 3.827650 2.735900 2.443765 3.052729 + 17 O 1.201188 2.836166 3.810835 5.156283 4.186682 + 18 O 1.331159 3.461776 4.341701 4.735261 3.281979 + 19 H 1.867070 3.618367 4.218214 4.299883 2.874222 + 20 H 4.240925 5.311695 4.675491 4.779273 4.394886 + 21 C 4.821645 6.626519 6.061123 6.990937 6.470241 + 22 H 5.381879 7.046235 6.313363 7.512578 7.170498 + 23 H 5.461210 7.086585 6.420740 7.040128 6.597754 + 24 H 5.052724 7.151388 6.808322 7.709593 6.977759 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.283170 0.000000 + 18 O 4.649445 2.211835 0.000000 + 19 H 3.971455 2.978943 0.975919 0.000000 + 20 H 2.755077 5.334435 4.115516 3.306285 0.000000 + 21 C 5.011458 5.538752 4.845755 4.452868 2.712878 + 22 H 5.456601 5.956079 5.618591 5.310586 3.486823 + 23 H 4.902386 6.314065 5.357812 4.792090 2.380859 + 24 H 5.890915 5.685038 4.900494 4.614555 3.465104 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092162 0.000000 + 23 H 1.090386 1.766173 0.000000 + 24 H 1.092410 1.754064 1.766172 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.884822 1.009718 -0.722515 + 2 6 0 2.285989 0.098936 -0.289100 + 3 6 0 1.460712 -0.837666 0.181161 + 4 7 0 0.069295 -0.776517 0.217077 + 5 6 0 -0.628921 0.197592 -0.608379 + 6 6 0 -2.008180 -0.440130 -0.886231 + 7 6 0 -2.130797 -1.526945 0.183155 + 8 6 0 -0.699306 -2.021588 0.306843 + 9 1 0 -0.488049 -2.526433 1.248583 + 10 1 0 -0.096462 0.399651 -1.541196 + 11 6 0 -0.772315 1.541337 0.101021 + 12 1 0 -2.811586 0.292739 -0.864141 + 13 1 0 -1.990553 -0.892725 -1.876755 + 14 1 0 -2.826027 -2.314965 -0.096641 + 15 1 0 -2.457049 -1.095784 1.131106 + 16 1 0 -0.449678 -2.699290 -0.517647 + 17 8 0 -1.128099 2.539865 -0.463968 + 18 8 0 -0.511432 1.532944 1.406338 + 19 1 0 -0.214991 0.631188 1.633003 + 20 1 0 1.861912 -1.739307 0.633629 + 21 6 0 3.776885 -0.022084 -0.228768 + 22 1 0 4.220575 0.032474 -1.225252 + 23 1 0 4.076667 -0.968107 0.223021 + 24 1 0 4.217206 0.787275 0.358100 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4002260 0.9027846 0.6446488 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.1007888010 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.0998699501 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.0952405676 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18896 LenP2D= 39983. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.34D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54762.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999999 -0.000337 -0.000130 0.001417 Ang= -0.17 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9303363. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1743. + Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 757 520. + Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1743. + Iteration 1 A^-1*A deviation from orthogonality is 5.54D-15 for 1150 1121. + Error on total polarization charges = 0.03631 + SCF Done: E(RM062X) = -517.877308897 A.U. after 8 cycles + NFock= 8 Conv=0.49D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.90 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18896 LenP2D= 39983. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000012823 -0.000013022 -0.000009804 + 2 6 -0.000059258 0.000080168 0.000005826 + 3 6 -0.000071812 -0.000243945 0.000161346 + 4 7 -0.000024399 0.000075918 -0.000115471 + 5 6 0.000328635 0.000112410 -0.000003559 + 6 6 -0.000029697 -0.000045186 -0.000034334 + 7 6 -0.000005077 0.000017206 0.000030530 + 8 6 -0.000064055 0.000149487 0.000067738 + 9 1 0.000022567 -0.000053288 -0.000008434 + 10 1 -0.000118883 0.000032684 -0.000093078 + 11 6 0.000092830 -0.000371246 -0.000131444 + 12 1 0.000004817 -0.000028589 0.000042490 + 13 1 -0.000011093 -0.000000677 -0.000016225 + 14 1 0.000011464 -0.000024957 -0.000047179 + 15 1 0.000026389 -0.000001175 0.000003709 + 16 1 -0.000015316 -0.000002932 -0.000036756 + 17 8 -0.000129977 0.000209270 0.000140207 + 18 8 0.000104654 0.000003277 0.000050770 + 19 1 -0.000061063 0.000066944 0.000013374 + 20 1 0.000015704 0.000055554 -0.000054490 + 21 6 0.000002446 -0.000074620 0.000042203 + 22 1 -0.000025910 0.000018497 -0.000009752 + 23 1 0.000007938 0.000018241 -0.000022248 + 24 1 0.000011919 0.000019980 0.000024580 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000371246 RMS 0.000091000 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000231530 RMS 0.000045631 + Search for a local minimum. + Step number 10 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 7 8 9 + 10 + DE= -1.17D-06 DEPred=-1.78D-06 R= 6.54D-01 + TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 1.2000D+00 8.9341D-02 + Trust test= 6.54D-01 RLast= 2.98D-02 DXMaxT set to 7.14D-01 + ITU= 1 1 1 1 1 1 -1 1 1 0 + Eigenvalues --- 0.00103 0.00541 0.00610 0.00818 0.01028 + Eigenvalues --- 0.01576 0.01715 0.02517 0.02691 0.02878 + Eigenvalues --- 0.02975 0.03381 0.04700 0.04811 0.05020 + Eigenvalues --- 0.05396 0.05457 0.05862 0.06273 0.06593 + Eigenvalues --- 0.06733 0.06927 0.07045 0.07215 0.07251 + Eigenvalues --- 0.08256 0.09261 0.10676 0.14630 0.15857 + Eigenvalues --- 0.16007 0.16025 0.16035 0.16274 0.16568 + Eigenvalues --- 0.19036 0.19960 0.21085 0.21848 0.23291 + Eigenvalues --- 0.25996 0.27274 0.27709 0.28506 0.29410 + Eigenvalues --- 0.32389 0.33013 0.33837 0.34027 0.34065 + Eigenvalues --- 0.34113 0.34252 0.34311 0.34315 0.34322 + Eigenvalues --- 0.34339 0.34401 0.34659 0.35111 0.35639 + Eigenvalues --- 0.37515 0.48146 0.49215 0.53595 0.59055 + Eigenvalues --- 0.96847 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 + RFO step: Lambda=-1.84965506D-06. + DidBck=F Rises=F RFO-DIIS coefs: 1.93423 -1.04140 0.11891 0.01213 -0.04255 + RFO-DIIS coefs: 0.01868 + Iteration 1 RMS(Cart)= 0.00358759 RMS(Int)= 0.00000582 + Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000207 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05130 -0.00000 -0.00008 0.00006 -0.00002 2.05127 + R2 2.52082 0.00003 0.00014 -0.00000 0.00014 2.52096 + R3 2.82895 -0.00002 0.00010 -0.00013 -0.00003 2.82892 + R4 2.63281 -0.00022 -0.00017 -0.00041 -0.00057 2.63224 + R5 2.05159 0.00002 -0.00002 0.00006 0.00004 2.05163 + R6 2.75004 -0.00012 -0.00047 -0.00016 -0.00063 2.74941 + R7 2.77024 -0.00007 -0.00037 -0.00012 -0.00049 2.76976 + R8 2.91915 0.00007 0.00031 0.00030 0.00061 2.91976 + R9 2.06533 0.00013 0.00000 0.00033 0.00033 2.06567 + R10 2.88421 0.00003 -0.00035 0.00034 -0.00002 2.88419 + R11 2.89059 -0.00002 0.00011 0.00005 0.00016 2.89075 + R12 2.05542 0.00003 0.00006 0.00004 0.00010 2.05552 + R13 2.05823 0.00002 -0.00011 0.00009 -0.00002 2.05821 + R14 2.87160 -0.00003 0.00003 -0.00008 -0.00005 2.87155 + R15 2.05503 0.00004 0.00000 0.00010 0.00010 2.05513 + R16 2.06227 0.00002 -0.00010 0.00005 -0.00005 2.06222 + R17 2.05830 0.00004 0.00000 0.00009 0.00010 2.05840 + R18 2.07128 0.00003 0.00002 0.00006 0.00008 2.07136 + R19 2.26992 0.00023 -0.00010 0.00028 0.00018 2.27009 + R20 2.51553 0.00006 0.00013 -0.00000 0.00013 2.51566 + R21 1.84422 -0.00009 -0.00015 -0.00017 -0.00032 1.84390 + R22 2.06389 0.00002 -0.00003 0.00007 0.00004 2.06393 + R23 2.06053 0.00002 -0.00002 0.00006 0.00004 2.06057 + R24 2.06436 0.00003 0.00000 0.00006 0.00006 2.06442 + A1 2.09581 0.00002 0.00018 -0.00004 0.00014 2.09596 + A2 2.03978 0.00004 -0.00015 0.00028 0.00013 2.03991 + A3 2.14739 -0.00006 -0.00005 -0.00023 -0.00027 2.14712 + A4 2.20948 -0.00004 0.00049 -0.00053 -0.00004 2.20943 + A5 2.09603 -0.00004 -0.00023 -0.00006 -0.00029 2.09574 + A6 1.97662 0.00009 -0.00030 0.00064 0.00034 1.97696 + A7 2.08739 -0.00003 0.00029 -0.00032 -0.00002 2.08737 + A8 2.08051 0.00003 0.00043 0.00022 0.00066 2.08116 + A9 1.93018 0.00001 -0.00008 0.00019 0.00012 1.93030 + A10 1.82769 0.00001 0.00022 -0.00021 0.00001 1.82770 + A11 1.95426 0.00004 0.00014 0.00044 0.00058 1.95484 + A12 1.95062 -0.00003 -0.00024 0.00037 0.00012 1.95075 + A13 1.93671 -0.00003 -0.00024 -0.00031 -0.00055 1.93616 + A14 1.94248 -0.00000 -0.00004 -0.00011 -0.00015 1.94232 + A15 1.85428 0.00002 0.00015 -0.00017 -0.00002 1.85426 + A16 1.81228 -0.00003 0.00023 0.00007 0.00030 1.81258 + A17 1.95810 0.00003 0.00000 0.00002 0.00002 1.95812 + A18 1.89724 -0.00000 0.00023 -0.00012 0.00011 1.89735 + A19 1.98813 -0.00002 -0.00055 -0.00004 -0.00060 1.98753 + A20 1.91968 0.00002 0.00043 -0.00013 0.00030 1.91998 + A21 1.88642 0.00000 -0.00027 0.00018 -0.00009 1.88633 + A22 1.78510 -0.00001 0.00038 -0.00009 0.00029 1.78539 + A23 1.96734 0.00000 -0.00051 0.00021 -0.00029 1.96704 + A24 1.92893 0.00002 0.00009 0.00010 0.00018 1.92911 + A25 1.96851 0.00000 -0.00011 -0.00005 -0.00017 1.96834 + A26 1.91721 -0.00002 0.00028 -0.00030 -0.00003 1.91718 + A27 1.89511 0.00000 -0.00008 0.00012 0.00003 1.89515 + A28 1.78488 0.00003 -0.00014 0.00002 -0.00011 1.78477 + A29 1.92294 0.00002 -0.00026 0.00045 0.00019 1.92313 + A30 1.93871 -0.00000 0.00009 0.00011 0.00020 1.93891 + A31 1.98664 -0.00004 0.00002 -0.00026 -0.00025 1.98639 + A32 1.93326 -0.00001 0.00034 -0.00026 0.00008 1.93334 + A33 1.89613 0.00001 -0.00005 -0.00004 -0.00009 1.89604 + A34 2.14252 0.00013 -0.00008 0.00047 0.00040 2.14292 + A35 2.01730 0.00001 -0.00007 0.00006 -0.00001 2.01729 + A36 2.12294 -0.00013 0.00014 -0.00052 -0.00038 2.12257 + A37 1.86827 -0.00003 0.00082 -0.00041 0.00041 1.86868 + A38 1.94312 -0.00002 -0.00009 0.00001 -0.00007 1.94305 + A39 1.93975 0.00003 -0.00007 0.00015 0.00007 1.93983 + A40 1.94248 0.00001 0.00017 -0.00007 0.00011 1.94258 + A41 1.88566 -0.00001 0.00003 -0.00008 -0.00005 1.88562 + A42 1.86440 0.00000 0.00001 -0.00002 -0.00001 1.86438 + A43 1.88535 -0.00001 -0.00005 0.00000 -0.00005 1.88530 + D1 -0.03052 -0.00001 -0.00037 0.00007 -0.00030 -0.03082 + D2 -3.11910 -0.00002 0.00059 -0.00115 -0.00056 -3.11966 + D3 3.08865 -0.00001 -0.00118 0.00069 -0.00049 3.08816 + D4 0.00008 -0.00002 -0.00023 -0.00053 -0.00076 -0.00068 + D5 -1.04018 0.00000 0.00098 0.00074 0.00172 -1.03846 + D6 3.13997 0.00001 0.00105 0.00073 0.00178 -3.14143 + D7 1.03777 0.00000 0.00105 0.00067 0.00173 1.03949 + D8 2.12316 0.00001 0.00177 0.00014 0.00191 2.12507 + D9 0.02012 0.00001 0.00184 0.00013 0.00197 0.02209 + D10 -2.08208 0.00000 0.00184 0.00007 0.00191 -2.08017 + D11 0.29694 -0.00001 -0.00325 0.00002 -0.00323 0.29371 + D12 2.76385 0.00001 -0.00222 0.00025 -0.00197 2.76188 + D13 -2.89458 -0.00000 -0.00415 0.00115 -0.00300 -2.89758 + D14 -0.42767 0.00002 -0.00311 0.00138 -0.00173 -0.42940 + D15 2.65526 0.00003 0.00488 0.00030 0.00518 2.66044 + D16 0.55520 0.00005 0.00496 0.00057 0.00553 0.56073 + D17 -1.52289 0.00001 0.00484 0.00023 0.00507 -1.51782 + D18 0.13541 0.00001 0.00376 0.00006 0.00382 0.13923 + D19 -1.96464 0.00002 0.00384 0.00033 0.00417 -1.96048 + D20 2.24045 -0.00001 0.00372 -0.00001 0.00371 2.24416 + D21 -3.04935 -0.00001 -0.00329 -0.00013 -0.00341 -3.05276 + D22 1.11581 0.00001 -0.00310 -0.00005 -0.00315 1.11266 + D23 -0.98621 -0.00001 -0.00293 -0.00036 -0.00329 -0.98950 + D24 -0.52673 -0.00001 -0.00223 -0.00010 -0.00233 -0.52906 + D25 -2.64476 0.00001 -0.00204 -0.00002 -0.00207 -2.64682 + D26 1.53641 -0.00001 -0.00187 -0.00034 -0.00221 1.53420 + D27 0.30968 -0.00001 -0.00375 -0.00002 -0.00377 0.30591 + D28 2.46440 -0.00003 -0.00428 -0.00002 -0.00429 2.46010 + D29 -1.73357 -0.00001 -0.00446 0.00014 -0.00432 -1.73788 + D30 2.42138 0.00002 -0.00358 0.00021 -0.00337 2.41802 + D31 -1.70709 -0.00000 -0.00411 0.00022 -0.00388 -1.71098 + D32 0.37813 0.00002 -0.00429 0.00038 -0.00391 0.37422 + D33 -1.80076 0.00003 -0.00357 -0.00027 -0.00384 -1.80460 + D34 0.35395 0.00000 -0.00410 -0.00027 -0.00436 0.34959 + D35 2.43918 0.00002 -0.00428 -0.00011 -0.00439 2.43479 + D36 2.93695 -0.00003 -0.00541 -0.00024 -0.00565 2.93130 + D37 -0.23548 0.00006 -0.00541 0.00023 -0.00517 -0.24066 + D38 -1.30953 -0.00005 -0.00532 -0.00034 -0.00566 -1.31519 + D39 1.80122 0.00005 -0.00531 0.00013 -0.00518 1.79604 + D40 0.80058 -0.00007 -0.00553 -0.00089 -0.00643 0.79416 + D41 -2.37185 0.00002 -0.00553 -0.00042 -0.00595 -2.37781 + D42 -0.61993 0.00002 0.00253 -0.00000 0.00252 -0.61741 + D43 -2.73858 0.00002 0.00269 0.00001 0.00269 -2.73588 + D44 1.42041 0.00000 0.00308 -0.00036 0.00272 1.42313 + D45 -2.75488 0.00001 0.00268 -0.00005 0.00263 -2.75224 + D46 1.40966 0.00002 0.00284 -0.00003 0.00281 1.41247 + D47 -0.71454 -0.00000 0.00324 -0.00040 0.00283 -0.71171 + D48 1.40761 0.00001 0.00310 -0.00016 0.00294 1.41055 + D49 -0.71104 0.00001 0.00326 -0.00015 0.00312 -0.70793 + D50 -2.83524 -0.00001 0.00366 -0.00051 0.00314 -2.83210 + D51 0.69480 0.00001 -0.00027 0.00001 -0.00026 0.69454 + D52 2.76838 0.00002 -0.00067 0.00044 -0.00023 2.76815 + D53 -1.37221 -0.00000 -0.00046 -0.00001 -0.00047 -1.37268 + D54 2.81264 0.00000 -0.00070 0.00018 -0.00052 2.81212 + D55 -1.39696 0.00002 -0.00110 0.00061 -0.00049 -1.39745 + D56 0.74563 -0.00001 -0.00089 0.00016 -0.00073 0.74491 + D57 -1.35394 -0.00000 -0.00069 0.00008 -0.00061 -1.35455 + D58 0.71964 0.00002 -0.00108 0.00050 -0.00058 0.71907 + D59 2.86224 -0.00001 -0.00087 0.00006 -0.00082 2.86142 + D60 0.06254 -0.00001 0.00041 0.00129 0.00170 0.06424 + D61 -3.10952 0.00009 0.00042 0.00177 0.00219 -3.10733 + Item Value Threshold Converged? + Maximum Force 0.000232 0.000450 YES + RMS Force 0.000046 0.000300 YES + Maximum Displacement 0.018391 0.001800 NO + RMS Displacement 0.003588 0.001200 NO + Predicted change in Energy=-9.228737D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.243017 2.256319 -0.164027 + 2 6 0 0.740419 1.956965 -0.512627 + 3 6 0 1.098784 0.672353 -0.481109 + 4 7 0 0.337920 -0.390353 0.000521 + 5 6 0 -1.094468 -0.220456 0.190788 + 6 6 0 -1.683821 -1.638742 0.022346 + 7 6 0 -0.474177 -2.560190 0.188904 + 8 6 0 0.640010 -1.750840 -0.453429 + 9 1 0 1.638285 -2.042260 -0.129386 + 10 1 0 -1.525346 0.470646 -0.538318 + 11 6 0 -1.418433 0.354332 1.567050 + 12 1 0 -2.487967 -1.835945 0.727770 + 13 1 0 -2.087405 -1.732018 -0.984970 + 14 1 0 -0.616639 -3.529401 -0.283384 + 15 1 0 -0.255578 -2.717412 1.246444 + 16 1 0 0.591811 -1.821871 -1.546177 + 17 8 0 -2.507145 0.770154 1.858386 + 18 8 0 -0.420346 0.334546 2.447730 + 19 1 0 0.364971 -0.010787 1.982851 + 20 1 0 2.089759 0.375681 -0.810723 + 21 6 0 1.650268 3.046264 -0.988658 + 22 1 0 1.210447 3.594106 -1.824896 + 23 1 0 2.608954 2.642939 -1.316129 + 24 1 0 1.842713 3.776068 -0.198860 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085488 0.000000 + 3 C 2.099981 1.334033 0.000000 + 4 N 2.714670 2.436232 1.392920 0.000000 + 5 C 2.642967 2.933047 2.461485 1.454923 0.000000 + 6 C 4.157180 4.369467 3.652057 2.376213 1.545071 + 7 C 4.834952 4.729913 3.656838 2.324476 2.420562 + 8 C 4.113491 3.709636 2.466395 1.465692 2.401146 + 9 H 4.692363 4.116653 2.789963 2.106329 3.299911 + 10 H 2.230042 2.709888 2.632493 2.122128 1.093103 + 11 C 2.827682 3.399137 3.260748 2.468471 1.526248 + 12 H 4.752023 5.132955 4.540675 3.256419 2.199999 + 13 H 4.470184 4.672075 4.023267 2.941676 2.157117 + 14 H 5.799000 5.656356 4.542743 3.293237 3.376726 + 15 H 5.169873 5.092753 4.038471 2.705507 2.837769 + 16 H 4.386218 3.920447 2.759084 2.122729 2.902605 + 17 O 3.380105 4.192481 4.299480 3.590660 2.399552 + 18 O 3.247450 3.569781 3.316620 2.662570 2.419970 + 19 H 3.180960 3.200066 2.660125 2.018523 2.320648 + 20 H 3.065430 2.100008 1.085675 2.076984 3.390827 + 21 C 2.211009 1.496998 2.489416 3.809339 4.426751 + 22 H 2.580837 2.150164 3.217898 4.468709 4.891472 + 23 H 3.100090 2.146531 2.619366 4.011486 4.917841 + 24 H 2.580915 2.150033 3.204082 4.434322 4.975044 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529721 0.000000 + 8 C 2.374682 1.519557 0.000000 + 9 H 3.349960 2.198194 1.089258 0.000000 + 10 H 2.188373 3.289343 3.103380 4.060847 0.000000 + 11 C 2.535525 3.359367 3.570892 4.238522 2.111288 + 12 H 1.087733 2.206866 3.344654 4.219388 2.801781 + 13 H 1.089158 2.160174 2.778791 3.835236 2.316708 + 14 H 2.192474 1.087530 2.184345 2.705547 4.109881 + 15 H 2.168368 1.091282 2.150793 2.436279 3.867997 + 16 H 2.769892 2.166091 1.096114 1.775099 3.279294 + 17 O 3.138740 4.243975 4.648062 5.389387 2.607264 + 18 O 3.372347 3.672151 3.726918 4.065549 3.186853 + 19 H 3.269765 3.228292 3.006475 3.195270 3.187690 + 20 H 4.357960 4.023974 2.598369 2.552350 3.626597 + 21 C 5.838455 6.110012 4.931460 5.160578 4.113531 + 22 H 6.258737 6.690942 5.547500 5.901391 4.346935 + 23 H 6.209044 6.232446 4.891450 4.929670 4.734583 + 24 H 6.465721 6.757700 5.661979 5.822333 4.731265 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.577907 0.000000 + 13 H 3.363508 1.762024 0.000000 + 14 H 4.376113 2.718841 2.426100 0.000000 + 15 H 3.300095 2.455518 3.050541 1.769199 0.000000 + 16 H 4.297572 3.828324 2.738836 2.443493 3.052670 + 17 O 1.201282 2.840847 3.810737 5.162109 4.196086 + 18 O 1.331228 3.456060 4.339724 4.735779 3.284004 + 19 H 1.867279 3.611880 4.217196 4.298840 2.872837 + 20 H 4.238122 5.311669 4.682036 4.780413 4.393150 + 21 C 4.816126 6.626241 6.066481 6.991112 6.468995 + 22 H 5.377029 7.048391 6.320514 7.513911 7.170608 + 23 H 5.456216 7.086362 6.426951 7.040511 6.595884 + 24 H 5.045968 7.148994 6.811961 7.708790 6.975458 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.283292 0.000000 + 18 O 4.650365 2.211744 0.000000 + 19 H 3.973099 2.978995 0.975751 0.000000 + 20 H 2.759344 5.330223 4.113373 3.305799 0.000000 + 21 C 5.012973 5.529052 4.842481 4.452799 2.712347 + 22 H 5.458315 5.946575 5.616008 5.311217 3.487118 + 23 H 4.904724 6.305501 5.354622 4.791763 2.380222 + 24 H 5.892108 5.673539 4.895912 4.613443 3.463818 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092185 0.000000 + 23 H 1.090407 1.766177 0.000000 + 24 H 1.092442 1.754099 1.766181 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.885100 1.004359 -0.724615 + 2 6 0 2.284410 0.093487 -0.289703 + 3 6 0 1.457307 -0.841494 0.180781 + 4 7 0 0.066256 -0.778219 0.215417 + 5 6 0 -0.629377 0.198650 -0.608368 + 6 6 0 -2.012491 -0.432973 -0.882765 + 7 6 0 -2.135493 -1.522848 0.183578 + 8 6 0 -0.705058 -2.021450 0.303184 + 9 1 0 -0.493561 -2.529456 1.243228 + 10 1 0 -0.098831 0.398269 -1.543005 + 11 6 0 -0.765151 1.543206 0.100975 + 12 1 0 -2.813062 0.302866 -0.854653 + 13 1 0 -2.000863 -0.882049 -1.874965 + 14 1 0 -2.833063 -2.308375 -0.097608 + 15 1 0 -2.459038 -1.094075 1.133509 + 16 1 0 -0.458684 -2.697689 -0.523537 + 17 8 0 -1.112366 2.544674 -0.464340 + 18 8 0 -0.507222 1.532773 1.406935 + 19 1 0 -0.215964 0.629642 1.634118 + 20 1 0 1.857088 -1.743314 0.634197 + 21 6 0 3.775018 -0.029754 -0.227245 + 22 1 0 4.220198 0.024789 -1.223090 + 23 1 0 4.072828 -0.976524 0.224334 + 24 1 0 4.215774 0.778567 0.360786 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.3994308 0.9038269 0.6448524 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.1365178101 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.1355990032 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.1309670496 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18896 LenP2D= 39984. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.33D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54762.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999999 -0.000343 -0.000042 0.001494 Ang= -0.18 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9271692. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1743. + Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1746 1744. + Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1743. + Iteration 1 A^-1*A deviation from orthogonality is 4.37D-15 for 1147 1118. + Error on total polarization charges = 0.03627 + SCF Done: E(RM062X) = -517.877309146 A.U. after 8 cycles + NFock= 8 Conv=0.40D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.91 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18896 LenP2D= 39984. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000008332 -0.000008214 0.000000042 + 2 6 -0.000013862 0.000023396 0.000017228 + 3 6 -0.000010436 -0.000077894 0.000051240 + 4 7 -0.000026225 0.000027221 -0.000009829 + 5 6 0.000078393 0.000089409 -0.000023032 + 6 6 -0.000006559 -0.000042628 0.000022630 + 7 6 -0.000025177 -0.000014326 -0.000020856 + 8 6 -0.000011726 0.000053683 0.000040550 + 9 1 0.000004083 -0.000017577 -0.000018609 + 10 1 -0.000035533 -0.000004244 -0.000027974 + 11 6 0.000029459 -0.000153276 -0.000090724 + 12 1 0.000005958 -0.000012493 0.000012583 + 13 1 0.000004972 0.000009038 -0.000010193 + 14 1 0.000014320 -0.000006709 -0.000015456 + 15 1 0.000019557 0.000003679 0.000002899 + 16 1 -0.000017012 0.000006823 -0.000025167 + 17 8 -0.000004800 0.000067500 0.000060847 + 18 8 0.000024188 -0.000005636 0.000078431 + 19 1 0.000008200 0.000023069 -0.000033084 + 20 1 -0.000007767 0.000028922 -0.000039321 + 21 6 -0.000004575 -0.000030012 0.000022191 + 22 1 -0.000015729 0.000014204 0.000002210 + 23 1 -0.000004835 0.000015510 -0.000010082 + 24 1 0.000003437 0.000010556 0.000013474 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000153276 RMS 0.000036124 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000065939 RMS 0.000018693 + Search for a local minimum. + Step number 11 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 7 8 9 + 10 11 + DE= -2.49D-07 DEPred=-9.23D-07 R= 2.70D-01 + Trust test= 2.70D-01 RLast= 2.55D-02 DXMaxT set to 7.14D-01 + ITU= 0 1 1 1 1 1 1 -1 1 1 0 + Eigenvalues --- 0.00084 0.00537 0.00590 0.00809 0.00996 + Eigenvalues --- 0.01610 0.01720 0.02522 0.02670 0.02865 + Eigenvalues --- 0.02974 0.03440 0.04662 0.04853 0.05026 + Eigenvalues --- 0.05387 0.05450 0.05875 0.06287 0.06600 + Eigenvalues --- 0.06630 0.06813 0.07082 0.07211 0.07250 + Eigenvalues --- 0.08191 0.09165 0.10660 0.14762 0.15823 + Eigenvalues --- 0.15963 0.16012 0.16031 0.16148 0.16564 + Eigenvalues --- 0.19041 0.19986 0.21095 0.21793 0.23792 + Eigenvalues --- 0.25473 0.27195 0.27369 0.28279 0.29551 + Eigenvalues --- 0.31584 0.33006 0.33931 0.34034 0.34063 + Eigenvalues --- 0.34095 0.34252 0.34293 0.34312 0.34316 + Eigenvalues --- 0.34345 0.34377 0.34535 0.34816 0.35389 + Eigenvalues --- 0.37458 0.46598 0.49686 0.53622 0.58946 + Eigenvalues --- 0.95887 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 + RFO step: Lambda=-6.22294235D-07. + DidBck=F Rises=F RFO-DIIS coefs: 2.11657 -1.28389 -0.04846 0.31532 -0.08083 + RFO-DIIS coefs: -0.03895 0.02024 + Iteration 1 RMS(Cart)= 0.00292577 RMS(Int)= 0.00000469 + Iteration 2 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000322 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05127 -0.00000 -0.00005 0.00004 -0.00000 2.05127 + R2 2.52096 0.00000 0.00012 -0.00006 0.00006 2.52102 + R3 2.82892 -0.00001 0.00002 -0.00005 -0.00004 2.82888 + R4 2.63224 -0.00007 -0.00035 0.00005 -0.00030 2.63194 + R5 2.05163 -0.00000 -0.00002 0.00001 -0.00001 2.05162 + R6 2.74941 -0.00005 -0.00046 0.00010 -0.00036 2.74905 + R7 2.76976 -0.00002 -0.00038 0.00007 -0.00031 2.76945 + R8 2.91976 0.00004 0.00042 0.00010 0.00053 2.92029 + R9 2.06567 0.00003 0.00018 -0.00004 0.00013 2.06580 + R10 2.88419 -0.00003 -0.00008 -0.00010 -0.00018 2.88401 + R11 2.89075 -0.00001 0.00012 -0.00005 0.00006 2.89082 + R12 2.05552 0.00001 0.00009 -0.00005 0.00003 2.05555 + R13 2.05821 0.00001 -0.00006 0.00006 -0.00000 2.05821 + R14 2.87155 -0.00001 0.00006 -0.00008 -0.00002 2.87153 + R15 2.05513 0.00001 0.00005 -0.00002 0.00003 2.05516 + R16 2.06222 0.00001 -0.00003 0.00003 0.00000 2.06223 + R17 2.05840 0.00001 0.00006 -0.00004 0.00003 2.05843 + R18 2.07136 0.00002 0.00008 -0.00001 0.00007 2.07143 + R19 2.27009 0.00005 0.00016 -0.00009 0.00007 2.27016 + R20 2.51566 0.00004 0.00018 -0.00003 0.00015 2.51581 + R21 1.84390 0.00000 -0.00003 -0.00003 -0.00006 1.84384 + R22 2.06393 0.00001 0.00007 -0.00004 0.00003 2.06396 + R23 2.06057 0.00000 -0.00001 0.00002 0.00001 2.06058 + R24 2.06442 0.00001 0.00004 0.00000 0.00005 2.06446 + A1 2.09596 -0.00000 0.00011 -0.00009 0.00001 2.09597 + A2 2.03991 0.00001 0.00008 -0.00002 0.00007 2.03997 + A3 2.14712 -0.00001 -0.00019 0.00011 -0.00008 2.14703 + A4 2.20943 -0.00003 -0.00000 -0.00021 -0.00022 2.20922 + A5 2.09574 -0.00001 -0.00038 0.00023 -0.00015 2.09559 + A6 1.97696 0.00005 0.00038 -0.00001 0.00037 1.97733 + A7 2.08737 -0.00002 0.00002 -0.00009 -0.00007 2.08730 + A8 2.08116 0.00002 0.00047 0.00010 0.00058 2.08174 + A9 1.93030 -0.00000 -0.00008 0.00006 0.00000 1.93030 + A10 1.82770 0.00000 0.00010 -0.00021 -0.00010 1.82760 + A11 1.95484 0.00002 0.00053 -0.00017 0.00036 1.95520 + A12 1.95075 -0.00003 -0.00009 -0.00012 -0.00021 1.95054 + A13 1.93616 -0.00001 -0.00054 0.00029 -0.00025 1.93591 + A14 1.94232 0.00000 -0.00007 -0.00006 -0.00013 1.94219 + A15 1.85426 0.00002 0.00006 0.00026 0.00031 1.85458 + A16 1.81258 -0.00001 0.00008 0.00019 0.00028 1.81286 + A17 1.95812 0.00001 0.00009 -0.00000 0.00009 1.95821 + A18 1.89735 -0.00001 -0.00021 0.00002 -0.00019 1.89716 + A19 1.98753 -0.00001 -0.00006 -0.00019 -0.00025 1.98728 + A20 1.91998 0.00001 0.00002 0.00003 0.00006 1.92003 + A21 1.88633 0.00000 0.00006 -0.00004 0.00001 1.88635 + A22 1.78539 -0.00001 0.00014 -0.00008 0.00006 1.78545 + A23 1.96704 0.00001 0.00002 0.00000 0.00003 1.96707 + A24 1.92911 0.00001 -0.00001 0.00009 0.00008 1.92919 + A25 1.96834 0.00000 -0.00016 0.00012 -0.00004 1.96830 + A26 1.91718 -0.00001 -0.00007 -0.00010 -0.00017 1.91701 + A27 1.89515 0.00000 0.00007 -0.00003 0.00004 1.89519 + A28 1.78477 0.00002 -0.00018 0.00006 -0.00012 1.78466 + A29 1.92313 0.00000 0.00015 0.00001 0.00016 1.92329 + A30 1.93891 -0.00001 0.00012 -0.00005 0.00006 1.93897 + A31 1.98639 -0.00002 -0.00013 0.00004 -0.00009 1.98630 + A32 1.93334 -0.00000 0.00010 -0.00009 0.00000 1.93334 + A33 1.89604 0.00001 -0.00005 0.00003 -0.00001 1.89603 + A34 2.14292 0.00006 0.00028 0.00007 0.00036 2.14328 + A35 2.01729 -0.00000 -0.00004 -0.00002 -0.00005 2.01723 + A36 2.12257 -0.00006 -0.00023 -0.00007 -0.00030 2.12226 + A37 1.86868 -0.00004 0.00029 -0.00037 -0.00008 1.86860 + A38 1.94305 -0.00000 0.00004 -0.00006 -0.00002 1.94303 + A39 1.93983 0.00001 0.00007 0.00002 0.00009 1.93992 + A40 1.94258 0.00000 0.00011 -0.00006 0.00005 1.94263 + A41 1.88562 -0.00001 -0.00009 0.00005 -0.00005 1.88557 + A42 1.86438 -0.00000 -0.00007 0.00004 -0.00004 1.86435 + A43 1.88530 -0.00001 -0.00008 0.00003 -0.00005 1.88525 + D1 -0.03082 -0.00001 -0.00044 -0.00005 -0.00048 -0.03131 + D2 -3.11966 -0.00001 -0.00041 -0.00013 -0.00054 -3.12020 + D3 3.08816 -0.00001 -0.00060 -0.00006 -0.00065 3.08750 + D4 -0.00068 -0.00001 -0.00056 -0.00014 -0.00071 -0.00139 + D5 -1.03846 0.00000 0.00125 0.00008 0.00133 -1.03713 + D6 -3.14143 0.00000 0.00129 0.00005 0.00134 -3.14010 + D7 1.03949 0.00000 0.00126 0.00004 0.00130 1.04080 + D8 2.12507 0.00000 0.00140 0.00009 0.00149 2.12656 + D9 0.02209 0.00001 0.00144 0.00006 0.00150 0.02359 + D10 -2.08017 0.00000 0.00141 0.00005 0.00147 -2.07870 + D11 0.29371 0.00001 -0.00118 0.00033 -0.00085 0.29286 + D12 2.76188 0.00002 -0.00050 0.00047 -0.00002 2.76186 + D13 -2.89758 0.00001 -0.00123 0.00042 -0.00081 -2.89839 + D14 -0.42940 0.00002 -0.00054 0.00056 0.00002 -0.42938 + D15 2.66044 0.00002 0.00391 0.00013 0.00404 2.66448 + D16 0.56073 0.00003 0.00421 0.00000 0.00421 0.56494 + D17 -1.51782 0.00001 0.00384 -0.00013 0.00371 -1.51411 + D18 0.13923 0.00001 0.00308 -0.00002 0.00307 0.14230 + D19 -1.96048 0.00001 0.00339 -0.00015 0.00324 -1.95723 + D20 2.24416 -0.00000 0.00302 -0.00028 0.00274 2.24690 + D21 -3.05276 -0.00001 -0.00276 -0.00007 -0.00284 -3.05560 + D22 1.11266 0.00000 -0.00258 -0.00016 -0.00274 1.10992 + D23 -0.98950 -0.00000 -0.00270 -0.00017 -0.00287 -0.99237 + D24 -0.52906 -0.00001 -0.00213 0.00000 -0.00213 -0.53119 + D25 -2.64682 -0.00000 -0.00195 -0.00008 -0.00203 -2.64885 + D26 1.53420 -0.00001 -0.00206 -0.00010 -0.00216 1.53204 + D27 0.30591 -0.00001 -0.00279 0.00001 -0.00277 0.30314 + D28 2.46010 -0.00002 -0.00275 -0.00009 -0.00285 2.45726 + D29 -1.73788 -0.00001 -0.00276 -0.00013 -0.00290 -1.74078 + D30 2.41802 0.00001 -0.00238 -0.00016 -0.00254 2.41548 + D31 -1.71098 -0.00000 -0.00235 -0.00027 -0.00261 -1.71359 + D32 0.37422 0.00001 -0.00236 -0.00031 -0.00266 0.37156 + D33 -1.80460 0.00003 -0.00270 0.00031 -0.00239 -1.80699 + D34 0.34959 0.00002 -0.00267 0.00021 -0.00246 0.34713 + D35 2.43479 0.00003 -0.00268 0.00017 -0.00252 2.43227 + D36 2.93130 -0.00001 -0.00494 0.00033 -0.00462 2.92668 + D37 -0.24066 0.00003 -0.00425 -0.00034 -0.00459 -0.24525 + D38 -1.31519 -0.00002 -0.00492 -0.00004 -0.00496 -1.32015 + D39 1.79604 0.00001 -0.00423 -0.00071 -0.00493 1.79110 + D40 0.79416 -0.00002 -0.00558 0.00044 -0.00515 0.78901 + D41 -2.37781 0.00001 -0.00489 -0.00023 -0.00512 -2.38292 + D42 -0.61741 0.00002 0.00164 -0.00001 0.00163 -0.61578 + D43 -2.73588 0.00001 0.00173 -0.00010 0.00162 -2.73426 + D44 1.42313 0.00000 0.00163 -0.00013 0.00149 1.42462 + D45 -2.75224 0.00001 0.00150 -0.00003 0.00147 -2.75077 + D46 1.41247 0.00001 0.00159 -0.00012 0.00147 1.41393 + D47 -0.71171 -0.00001 0.00149 -0.00015 0.00134 -0.71037 + D48 1.41055 0.00000 0.00145 0.00013 0.00159 1.41214 + D49 -0.70793 0.00000 0.00154 0.00004 0.00158 -0.70634 + D50 -2.83210 -0.00001 0.00144 0.00001 0.00145 -2.83065 + D51 0.69454 -0.00000 0.00023 -0.00005 0.00018 0.69471 + D52 2.76815 0.00001 0.00023 0.00002 0.00025 2.76840 + D53 -1.37268 -0.00000 0.00015 0.00002 0.00017 -1.37251 + D54 2.81212 0.00000 0.00026 -0.00004 0.00023 2.81235 + D55 -1.39745 0.00001 0.00026 0.00003 0.00030 -1.39715 + D56 0.74491 0.00000 0.00018 0.00003 0.00021 0.74512 + D57 -1.35455 0.00000 0.00020 -0.00006 0.00013 -1.35442 + D58 0.71907 0.00001 0.00020 0.00001 0.00021 0.71927 + D59 2.86142 -0.00000 0.00012 0.00001 0.00012 2.86154 + D60 0.06424 0.00001 0.00148 0.00072 0.00221 0.06645 + D61 -3.10733 0.00005 0.00218 0.00007 0.00225 -3.10508 + Item Value Threshold Converged? + Maximum Force 0.000066 0.000450 YES + RMS Force 0.000019 0.000300 YES + Maximum Displacement 0.015300 0.001800 NO + RMS Displacement 0.002926 0.001200 NO + Predicted change in Energy=-2.902262D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.243952 2.255459 -0.164696 + 2 6 0 0.739999 1.956653 -0.512307 + 3 6 0 1.098683 0.672082 -0.481425 + 4 7 0 0.337577 -0.390858 -0.001149 + 5 6 0 -1.094612 -0.220773 0.188994 + 6 6 0 -1.683640 -1.639992 0.024763 + 7 6 0 -0.473175 -2.560736 0.189553 + 8 6 0 0.639450 -1.751182 -0.455201 + 9 1 0 1.638435 -2.042202 -0.132941 + 10 1 0 -1.526266 0.467976 -0.541983 + 11 6 0 -1.418033 0.357455 1.563835 + 12 1 0 -2.485654 -1.836531 0.732822 + 13 1 0 -2.090045 -1.735129 -0.981244 + 14 1 0 -0.615963 -3.530278 -0.281993 + 15 1 0 -0.252403 -2.717262 1.246748 + 16 1 0 0.589204 -1.822653 -1.547867 + 17 8 0 -2.505324 0.778251 1.853479 + 18 8 0 -0.421079 0.335017 2.445857 + 19 1 0 0.363876 -0.012297 1.981915 + 20 1 0 2.090012 0.376059 -0.810544 + 21 6 0 1.650301 3.046529 -0.986084 + 22 1 0 1.210900 3.595969 -1.821514 + 23 1 0 2.609021 2.643608 -1.313969 + 24 1 0 1.842688 3.774936 -0.194950 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085485 0.000000 + 3 C 2.100016 1.334065 0.000000 + 4 N 2.714391 2.435988 1.392763 0.000000 + 5 C 2.642053 2.932373 2.461138 1.454734 0.000000 + 6 C 4.157299 4.370164 3.652839 2.376200 1.545350 + 7 C 4.834643 4.729821 3.656783 2.324232 2.421076 + 8 C 4.113146 3.709638 2.466534 1.465527 2.400856 + 9 H 4.691938 4.116060 2.789285 2.106308 3.300120 + 10 H 2.231989 2.711642 2.633569 2.122265 1.093173 + 11 C 2.822889 3.394834 3.258211 2.468059 1.526151 + 12 H 4.751331 5.132585 4.540375 3.255659 2.200322 + 13 H 4.472091 4.675287 4.026471 2.942958 2.157224 + 14 H 5.798871 5.656686 4.543084 3.293033 3.376944 + 15 H 5.169159 5.091623 4.037285 2.705084 2.839123 + 16 H 4.386150 3.921515 2.760538 2.122660 2.901368 + 17 O 3.371791 4.185415 4.295569 3.590062 2.399722 + 18 O 3.245683 3.567708 3.315460 2.662761 2.419914 + 19 H 3.181212 3.199902 2.660143 2.019045 2.320608 + 20 H 3.065396 2.099943 1.085671 2.077091 3.390739 + 21 C 2.211032 1.496978 2.489370 3.809065 4.426129 + 22 H 2.580427 2.150145 3.218313 4.468916 4.891324 + 23 H 3.100152 2.146582 2.619382 4.011351 4.917365 + 24 H 2.581432 2.150068 3.203641 4.433595 4.974017 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529755 0.000000 + 8 C 2.374758 1.519546 0.000000 + 9 H 3.350048 2.198130 1.089272 0.000000 + 10 H 2.188492 3.288957 3.102019 4.060005 0.000000 + 11 C 2.535564 3.361138 3.571567 4.240212 2.111492 + 12 H 1.087751 2.206737 3.344392 4.218999 2.802909 + 13 H 1.089158 2.160246 2.779771 3.836075 2.316132 + 14 H 2.192536 1.087545 2.184318 2.705346 4.108805 + 15 H 2.168455 1.091284 2.150661 2.436086 3.868853 + 16 H 2.769900 2.166112 1.096153 1.775135 3.276277 + 17 O 3.141221 4.248189 4.649477 5.391804 2.606351 + 18 O 3.369929 3.671377 3.727343 4.067305 3.188464 + 19 H 3.266827 3.226106 3.006526 3.196503 3.189571 + 20 H 4.359202 4.024287 2.599144 2.551676 3.627401 + 21 C 5.839559 6.110049 4.931702 5.159765 4.115427 + 22 H 6.261181 6.692198 5.548458 5.901104 4.348979 + 23 H 6.210344 6.232633 4.891919 4.928862 4.736026 + 24 H 6.465656 6.756612 5.661581 5.821054 4.733526 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.577590 0.000000 + 13 H 3.362727 1.762047 0.000000 + 14 H 4.377769 2.719260 2.425784 0.000000 + 15 H 3.303502 2.455039 3.050485 1.769242 0.000000 + 16 H 4.297040 3.828379 2.739908 2.443532 3.052622 + 17 O 1.201318 2.844880 3.811192 5.166560 4.202664 + 18 O 1.331309 3.451461 4.337738 4.734940 3.283706 + 19 H 1.867273 3.606645 4.215470 4.296691 2.870037 + 20 H 4.236083 5.311708 4.686056 4.781331 4.391809 + 21 C 4.811224 6.626087 6.070788 6.991859 6.467388 + 22 H 5.372136 7.049907 6.326365 7.516046 7.170242 + 23 H 5.452102 7.086375 6.431583 7.041475 6.594236 + 24 H 5.040317 7.147298 6.815091 7.708352 6.972556 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.282987 0.000000 + 18 O 4.650381 2.211661 0.000000 + 19 H 3.973352 2.978887 0.975717 0.000000 + 20 H 2.762318 5.326902 4.112349 3.305782 0.000000 + 21 C 5.015023 5.520636 4.839539 4.452002 2.712116 + 22 H 5.461030 5.937628 5.613164 5.310659 3.487509 + 23 H 4.907327 6.298318 5.352326 4.791384 2.380039 + 24 H 5.893608 5.664043 4.891988 4.611807 3.463018 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092199 0.000000 + 23 H 1.090412 1.766164 0.000000 + 24 H 1.092467 1.754108 1.766175 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.885403 1.000507 -0.724354 + 2 6 0 2.283151 0.088890 -0.289579 + 3 6 0 1.454424 -0.845242 0.179823 + 4 7 0 0.063620 -0.779644 0.213777 + 5 6 0 -0.629696 0.199659 -0.608737 + 6 6 0 -2.016145 -0.426673 -0.879985 + 7 6 0 -2.139840 -1.518529 0.184299 + 8 6 0 -0.710477 -2.021049 0.300132 + 9 1 0 -0.498669 -2.531795 1.238636 + 10 1 0 -0.100651 0.396984 -1.544793 + 11 6 0 -0.758769 1.544628 0.100865 + 12 1 0 -2.814135 0.311816 -0.847617 + 13 1 0 -2.009182 -0.873485 -1.873250 + 14 1 0 -2.839941 -2.301716 -0.097180 + 15 1 0 -2.460331 -1.091021 1.135837 + 16 1 0 -0.467344 -2.696055 -0.528605 + 17 8 0 -1.098645 2.548684 -0.464396 + 18 8 0 -0.503623 1.532003 1.407435 + 19 1 0 -0.216413 0.627540 1.634327 + 20 1 0 1.852808 -1.747984 0.632624 + 21 6 0 3.773514 -0.036379 -0.225786 + 22 1 0 4.219800 0.019456 -1.221080 + 23 1 0 4.069731 -0.984356 0.224318 + 24 1 0 4.214746 0.770289 0.364202 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.3990921 0.9046741 0.6450634 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.1843465901 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.1834279249 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.1787937419 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18897 LenP2D= 39987. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.31D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54762.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999999 -0.000336 -0.000027 0.001328 Ang= -0.16 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9282243. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1748. + Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1747 1577. + Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1759. + Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 1158 1119. + Error on total polarization charges = 0.03623 + SCF Done: E(RM062X) = -517.877308722 A.U. after 7 cycles + NFock= 7 Conv=0.88D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.91 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18897 LenP2D= 39987. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000006964 -0.000002024 0.000007375 + 2 6 0.000003708 -0.000004930 0.000015367 + 3 6 0.000014196 0.000013361 -0.000002843 + 4 7 -0.000006253 -0.000020251 0.000013616 + 5 6 -0.000016661 0.000021712 -0.000008779 + 6 6 0.000003741 -0.000017103 0.000018377 + 7 6 -0.000003583 0.000007288 -0.000014146 + 8 6 0.000012585 0.000004182 -0.000006211 + 9 1 0.000000132 0.000005770 -0.000019235 + 10 1 0.000002568 -0.000007788 0.000010958 + 11 6 -0.000016320 -0.000005880 -0.000006702 + 12 1 0.000001786 -0.000003475 0.000003511 + 13 1 -0.000000189 0.000006668 0.000001319 + 14 1 0.000002039 0.000003176 -0.000007274 + 15 1 0.000008668 -0.000003633 -0.000006760 + 16 1 -0.000008095 0.000005229 -0.000013579 + 17 8 0.000020050 -0.000006476 0.000010999 + 18 8 0.000009201 -0.000021200 0.000022498 + 19 1 0.000027722 -0.000001171 -0.000014342 + 20 1 -0.000013280 0.000001810 -0.000018936 + 21 6 -0.000011079 0.000004760 0.000000674 + 22 1 -0.000010119 0.000010239 0.000009666 + 23 1 -0.000009915 0.000008255 -0.000002249 + 24 1 -0.000003936 0.000001483 0.000006696 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000027722 RMS 0.000010956 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000022587 RMS 0.000005491 + Search for a local minimum. + Step number 12 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 7 8 9 + 10 11 12 + DE= 4.24D-07 DEPred=-2.90D-07 R=-1.46D+00 + Trust test=-1.46D+00 RLast= 1.92D-02 DXMaxT set to 3.57D-01 + ITU= -1 0 1 1 1 1 1 1 -1 1 1 0 + Eigenvalues --- 0.00061 0.00501 0.00563 0.00803 0.00994 + Eigenvalues --- 0.01496 0.01720 0.02531 0.02637 0.02787 + Eigenvalues --- 0.02977 0.03381 0.04750 0.04894 0.05040 + Eigenvalues --- 0.05440 0.05473 0.05881 0.06330 0.06509 + Eigenvalues --- 0.06613 0.06793 0.07081 0.07231 0.07250 + Eigenvalues --- 0.08217 0.09233 0.10683 0.14705 0.15821 + Eigenvalues --- 0.15966 0.16015 0.16068 0.16171 0.16451 + Eigenvalues --- 0.18979 0.20109 0.21151 0.22016 0.23839 + Eigenvalues --- 0.25525 0.27196 0.27458 0.28141 0.29515 + Eigenvalues --- 0.32094 0.33030 0.33894 0.34022 0.34065 + Eigenvalues --- 0.34089 0.34253 0.34311 0.34313 0.34319 + Eigenvalues --- 0.34346 0.34395 0.34654 0.35383 0.35606 + Eigenvalues --- 0.37300 0.47217 0.50001 0.53642 0.58918 + Eigenvalues --- 0.97015 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 + RFO step: Lambda=-9.54371909D-08. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 8 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.11529 0.88471 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00127157 RMS(Int)= 0.00000068 + Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000019 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05127 0.00000 0.00000 0.00000 0.00001 2.05128 + R2 2.52102 -0.00001 -0.00005 0.00006 0.00000 2.52102 + R3 2.82888 -0.00000 0.00003 -0.00005 -0.00001 2.82887 + R4 2.63194 0.00000 0.00026 -0.00030 -0.00004 2.63190 + R5 2.05162 -0.00000 0.00001 -0.00002 -0.00001 2.05161 + R6 2.74905 0.00000 0.00032 -0.00037 -0.00006 2.74899 + R7 2.76945 -0.00001 0.00028 -0.00040 -0.00012 2.76932 + R8 2.92029 -0.00000 -0.00047 0.00064 0.00017 2.92046 + R9 2.06580 -0.00001 -0.00012 0.00012 0.00001 2.06580 + R10 2.88401 -0.00001 0.00016 -0.00025 -0.00009 2.88392 + R11 2.89082 -0.00000 -0.00006 0.00007 0.00001 2.89083 + R12 2.05555 0.00000 -0.00003 0.00005 0.00002 2.05557 + R13 2.05821 0.00000 0.00000 -0.00000 -0.00000 2.05821 + R14 2.87153 0.00000 0.00002 -0.00003 -0.00001 2.87152 + R15 2.05516 -0.00000 -0.00003 0.00002 -0.00000 2.05516 + R16 2.06223 0.00000 -0.00000 0.00000 -0.00000 2.06223 + R17 2.05843 -0.00000 -0.00002 0.00002 -0.00000 2.05842 + R18 2.07143 0.00000 -0.00007 0.00010 0.00003 2.07146 + R19 2.27016 -0.00001 -0.00006 0.00007 0.00001 2.27017 + R20 2.51581 0.00002 -0.00014 0.00020 0.00007 2.51588 + R21 1.84384 0.00002 0.00006 -0.00004 0.00001 1.84385 + R22 2.06396 -0.00000 -0.00002 0.00002 -0.00000 2.06396 + R23 2.06058 -0.00000 -0.00001 0.00001 -0.00000 2.06058 + R24 2.06446 0.00000 -0.00004 0.00005 0.00001 2.06447 + A1 2.09597 -0.00001 -0.00001 -0.00002 -0.00003 2.09594 + A2 2.03997 -0.00000 -0.00006 0.00005 -0.00000 2.03997 + A3 2.14703 0.00001 0.00007 -0.00004 0.00003 2.14707 + A4 2.20922 -0.00002 0.00019 -0.00034 -0.00015 2.20906 + A5 2.09559 0.00001 0.00013 -0.00008 0.00005 2.09564 + A6 1.97733 0.00001 -0.00033 0.00043 0.00010 1.97743 + A7 2.08730 -0.00001 0.00006 -0.00020 -0.00014 2.08716 + A8 2.08174 0.00001 -0.00051 0.00065 0.00014 2.08188 + A9 1.93030 0.00001 -0.00000 -0.00003 -0.00003 1.93027 + A10 1.82760 -0.00000 0.00009 -0.00014 -0.00005 1.82755 + A11 1.95520 0.00000 -0.00032 0.00041 0.00009 1.95529 + A12 1.95054 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A30 1.93897 0.00000 -0.00006 0.00013 0.00007 1.93905 + A31 1.98630 0.00001 0.00008 -0.00003 0.00005 1.98635 + A32 1.93334 0.00000 -0.00000 0.00003 0.00003 1.93337 + A33 1.89603 -0.00000 0.00001 0.00000 0.00001 1.89604 + A34 2.14328 0.00001 -0.00031 0.00042 0.00011 2.14338 + A35 2.01723 -0.00001 0.00005 -0.00012 -0.00008 2.01716 + A36 2.12226 0.00001 0.00027 -0.00030 -0.00003 2.12223 + A37 1.86860 -0.00000 0.00007 -0.00004 0.00003 1.86863 + A38 1.94303 0.00000 0.00002 0.00001 0.00002 1.94305 + A39 1.93992 0.00000 -0.00008 0.00010 0.00002 1.93994 + A40 1.94263 -0.00000 -0.00004 0.00002 -0.00002 1.94261 + A41 1.88557 -0.00000 0.00004 -0.00004 0.00001 1.88558 + A42 1.86435 -0.00000 0.00003 -0.00005 -0.00002 1.86433 + A43 1.88525 0.00000 0.00004 -0.00006 -0.00001 1.88524 + D1 -0.03131 -0.00000 0.00043 -0.00063 -0.00020 -0.03151 + D2 -3.12020 -0.00000 0.00048 -0.00073 -0.00025 -3.12045 + D3 3.08750 -0.00000 0.00058 -0.00081 -0.00023 3.08727 + D4 -0.00139 -0.00000 0.00063 -0.00091 -0.00028 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-0.00104 1.10889 + D23 -0.99237 0.00000 0.00254 -0.00364 -0.00110 -0.99346 + D24 -0.53119 -0.00000 0.00188 -0.00306 -0.00118 -0.53237 + D25 -2.64885 -0.00000 0.00180 -0.00294 -0.00115 -2.65000 + D26 1.53204 -0.00000 0.00191 -0.00312 -0.00121 1.53084 + D27 0.30314 -0.00000 0.00245 -0.00375 -0.00129 0.30184 + D28 2.45726 -0.00000 0.00252 -0.00378 -0.00126 2.45599 + D29 -1.74078 -0.00000 0.00256 -0.00389 -0.00133 -1.74211 + D30 2.41548 -0.00000 0.00224 -0.00350 -0.00125 2.41423 + D31 -1.71359 0.00000 0.00231 -0.00353 -0.00122 -1.71481 + D32 0.37156 -0.00000 0.00236 -0.00364 -0.00128 0.37027 + D33 -1.80699 0.00000 0.00211 -0.00328 -0.00116 -1.80815 + D34 0.34713 0.00000 0.00218 -0.00331 -0.00113 0.34599 + D35 2.43227 0.00000 0.00223 -0.00342 -0.00119 2.43108 + D36 2.92668 0.00000 0.00409 -0.00600 -0.00191 2.92477 + D37 -0.24525 0.00000 0.00406 -0.00612 -0.00205 -0.24730 + D38 -1.32015 -0.00000 0.00439 -0.00643 -0.00204 -1.32219 + D39 1.79110 -0.00000 0.00437 -0.00655 -0.00219 1.78892 + D40 0.78901 0.00000 0.00455 -0.00662 -0.00207 0.78694 + D41 -2.38292 0.00000 0.00453 -0.00674 -0.00221 -2.38513 + D42 -0.61578 0.00000 -0.00144 0.00205 0.00061 -0.61517 + D43 -2.73426 -0.00000 -0.00144 0.00204 0.00060 -2.73366 + D44 1.42462 0.00000 -0.00132 0.00193 0.00061 1.42523 + D45 -2.75077 -0.00000 -0.00130 0.00183 0.00053 -2.75024 + D46 1.41393 -0.00000 -0.00130 0.00182 0.00052 1.41445 + D47 -0.71037 0.00000 -0.00118 0.00171 0.00053 -0.70984 + D48 1.41214 -0.00000 -0.00140 0.00197 0.00057 1.41270 + D49 -0.70634 -0.00000 -0.00140 0.00196 0.00056 -0.70579 + D50 -2.83065 -0.00000 -0.00129 0.00185 0.00056 -2.83009 + D51 0.69471 0.00000 -0.00016 0.00044 0.00029 0.69500 + D52 2.76840 -0.00000 -0.00022 0.00042 0.00020 2.76861 + D53 -1.37251 0.00000 -0.00015 0.00042 0.00028 -1.37224 + D54 2.81235 0.00000 -0.00020 0.00046 0.00026 2.81261 + D55 -1.39715 -0.00000 -0.00026 0.00044 0.00018 -1.39697 + D56 0.74512 0.00000 -0.00019 0.00044 0.00025 0.74537 + D57 -1.35442 0.00000 -0.00012 0.00036 0.00024 -1.35418 + D58 0.71927 -0.00000 -0.00018 0.00034 0.00016 0.71943 + D59 2.86154 0.00000 -0.00011 0.00034 0.00023 2.86177 + D60 0.06645 0.00001 -0.00195 0.00310 0.00115 0.06760 + D61 -3.10508 0.00001 -0.00199 0.00300 0.00101 -3.10407 + Item Value Threshold Converged? + Maximum Force 0.000023 0.000450 YES + RMS Force 0.000005 0.000300 YES + Maximum Displacement 0.006669 0.001800 NO + RMS Displacement 0.001272 0.001200 NO + Predicted change in Energy=-4.771115D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.244170 2.254944 -0.164566 + 2 6 0 0.739933 1.956426 -0.512006 + 3 6 0 1.098759 0.671883 -0.481536 + 4 7 0 0.337573 -0.391160 -0.001679 + 5 6 0 -1.094596 -0.220906 0.188248 + 6 6 0 -1.683518 -1.640474 0.025803 + 7 6 0 -0.472716 -2.560918 0.189856 + 8 6 0 0.639254 -1.751362 -0.456013 + 9 1 0 1.638574 -2.042216 -0.134653 + 10 1 0 -1.526385 0.466834 -0.543604 + 11 6 0 -1.417949 0.358881 1.562398 + 12 1 0 -2.484678 -1.836677 0.734935 + 13 1 0 -2.091094 -1.736384 -0.979654 + 14 1 0 -0.615738 -3.530608 -0.281311 + 15 1 0 -0.251015 -2.717121 1.246903 + 16 1 0 0.588002 -1.822910 -1.548644 + 17 8 0 -2.504675 0.781780 1.851109 + 18 8 0 -0.421597 0.335195 2.445121 + 19 1 0 0.363311 -0.012902 1.981674 + 20 1 0 2.090120 0.376027 -0.810681 + 21 6 0 1.650223 3.046634 -0.985018 + 22 1 0 1.210786 3.596745 -1.819986 + 23 1 0 2.608922 2.643961 -1.313268 + 24 1 0 1.842675 3.774428 -0.193327 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085489 0.000000 + 3 C 2.100002 1.334067 0.000000 + 4 N 2.714189 2.435875 1.392741 0.000000 + 5 C 2.641503 2.932000 2.460993 1.454705 0.000000 + 6 C 4.157192 4.370359 3.653143 2.376205 1.545442 + 7 C 4.834292 4.729643 3.656679 2.324027 2.421238 + 8 C 4.112891 3.709577 2.466559 1.465463 2.400751 + 9 H 4.691610 4.115712 2.788918 2.106246 3.300251 + 10 H 2.232731 2.712210 2.633871 2.122304 1.093176 + 11 C 2.820500 3.392898 3.257216 2.467945 1.526106 + 12 H 4.750826 5.132310 4.540230 3.255337 2.200434 + 13 H 4.472829 4.676564 4.027782 2.943549 2.157238 + 14 H 5.798647 5.656731 4.543183 3.292891 3.376969 + 15 H 5.168533 5.090951 4.036674 2.704716 2.839626 + 16 H 4.386009 3.921872 2.761083 2.122669 2.900749 + 17 O 3.367944 4.182295 4.293954 3.589844 2.399752 + 18 O 3.244593 3.566811 3.315141 2.662848 2.419846 + 19 H 3.180960 3.199771 2.660304 2.019264 2.320590 + 20 H 3.065404 2.099969 1.085663 2.077133 3.390664 + 21 C 2.211026 1.496971 2.489388 3.808994 4.425766 + 22 H 2.580260 2.150154 3.218512 4.469019 4.891038 + 23 H 3.100158 2.146589 2.619440 4.011391 4.917119 + 24 H 2.581584 2.150053 3.203477 4.433304 4.973515 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529763 0.000000 + 8 C 2.374808 1.519541 0.000000 + 9 H 3.350140 2.198159 1.089270 0.000000 + 10 H 2.188529 3.288687 3.101299 4.059499 0.000000 + 11 C 2.535561 3.361928 3.572001 4.241177 2.111553 + 12 H 1.087759 2.206724 3.344337 4.218961 2.803417 + 13 H 1.089156 2.160268 2.780148 3.836402 2.315859 + 14 H 2.192506 1.087544 2.184317 2.705317 4.108237 + 15 H 2.168484 1.091284 2.150626 2.436132 3.869116 + 16 H 2.769832 2.166140 1.096170 1.775153 3.274700 + 17 O 3.142189 4.249970 4.650151 5.393024 2.605934 + 18 O 3.368800 3.671009 3.727695 4.068369 3.189101 + 19 H 3.265567 3.225204 3.006777 3.197382 3.190318 + 20 H 4.359625 4.024282 2.599344 2.551237 3.627490 + 21 C 5.839912 6.109979 4.931802 5.159424 4.115951 + 22 H 6.261980 6.692568 5.548813 5.900952 4.349437 + 23 H 6.210840 6.232708 4.892172 4.928587 4.736352 + 24 H 6.465541 6.756070 5.661412 5.820520 4.734283 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.577417 0.000000 + 13 H 3.362333 1.762039 0.000000 + 14 H 4.378462 2.719393 2.425613 0.000000 + 15 H 3.305006 2.454903 3.050458 1.769244 0.000000 + 16 H 4.296816 3.828353 2.740217 2.443635 3.052646 + 17 O 1.201320 2.846500 3.811222 5.168364 4.205515 + 18 O 1.331345 3.449358 4.336790 4.734507 3.283514 + 19 H 1.867325 3.604380 4.214731 4.295800 2.868813 + 20 H 4.235369 5.311663 4.687577 4.781599 4.391142 + 21 C 4.809057 6.625887 6.072458 6.992131 6.466611 + 22 H 5.369780 7.050259 6.328573 7.516839 7.169908 + 23 H 5.450389 7.086326 6.433418 7.041922 6.593552 + 24 H 5.037877 7.146479 6.816296 7.708118 6.971228 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.282743 0.000000 + 18 O 4.650470 2.211674 0.000000 + 19 H 3.973633 2.978911 0.975723 0.000000 + 20 H 2.763380 5.325589 4.112255 3.306113 0.000000 + 21 C 5.015820 5.516916 4.838408 4.451760 2.712203 + 22 H 5.462064 5.933432 5.611909 5.310403 3.487829 + 23 H 4.908407 6.295226 5.351629 4.791485 2.380184 + 24 H 5.894173 5.659957 4.890466 4.611184 3.462872 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092199 0.000000 + 23 H 1.090411 1.766166 0.000000 + 24 H 1.092472 1.754102 1.766170 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.885376 0.998998 -0.723740 + 2 6 0 2.282551 0.086958 -0.289319 + 3 6 0 1.453197 -0.846931 0.179464 + 4 7 0 0.062462 -0.780277 0.213271 + 5 6 0 -0.629794 0.200092 -0.608813 + 6 6 0 -2.017630 -0.423940 -0.878785 + 7 6 0 -2.141618 -1.516692 0.184556 + 8 6 0 -0.712747 -2.020976 0.298700 + 9 1 0 -0.500743 -2.533050 1.236433 + 10 1 0 -0.101276 0.396352 -1.545395 + 11 6 0 -0.756014 1.545276 0.100797 + 12 1 0 -2.814499 0.315691 -0.844635 + 13 1 0 -2.012618 -0.869730 -1.872519 + 14 1 0 -2.842864 -2.298787 -0.097107 + 15 1 0 -2.460787 -1.089777 1.136803 + 16 1 0 -0.470974 -2.695262 -0.531043 + 17 8 0 -1.092745 2.550342 -0.464558 + 18 8 0 -0.502244 1.531713 1.407662 + 19 1 0 -0.216672 0.626712 1.634502 + 20 1 0 1.850920 -1.750232 0.631712 + 21 6 0 3.772827 -0.039119 -0.225265 + 22 1 0 4.219423 0.017511 -1.220374 + 23 1 0 4.068473 -0.987683 0.223974 + 24 1 0 4.214292 0.766745 0.365657 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.3989156 0.9050642 0.6451599 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.2063304954 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.2054118937 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.2007768780 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18897 LenP2D= 39988. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.31D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54762.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000149 -0.000005 0.000561 Ang= -0.07 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9271692. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1749. + Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 1039 115. + Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1749. + Iteration 1 A^-1*A deviation from orthogonality is 4.80D-15 for 1176 1119. + Error on total polarization charges = 0.03622 + SCF Done: E(RM062X) = -517.877308477 A.U. after 7 cycles + NFock= 7 Conv=0.39D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.91 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18897 LenP2D= 39988. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000003762 0.000000437 0.000009460 + 2 6 0.000005461 -0.000004419 0.000008383 + 3 6 0.000011209 0.000029493 -0.000013897 + 4 7 -0.000004370 -0.000007303 0.000006156 + 5 6 -0.000027139 -0.000001911 -0.000000540 + 6 6 0.000007438 -0.000003144 0.000013646 + 7 6 0.000001113 -0.000008175 -0.000015846 + 8 6 0.000004966 -0.000005638 -0.000004327 + 9 1 -0.000000823 0.000005462 -0.000017224 + 10 1 0.000009248 -0.000001978 0.000015772 + 11 6 -0.000007154 0.000017658 0.000008311 + 12 1 0.000004650 -0.000004075 0.000002309 + 13 1 -0.000002273 0.000003596 0.000004368 + 14 1 -0.000000594 -0.000000119 -0.000006459 + 15 1 0.000007839 -0.000004690 -0.000010753 + 16 1 -0.000006346 0.000006358 -0.000008565 + 17 8 0.000023936 -0.000021832 0.000007174 + 18 8 0.000006532 -0.000014891 0.000005426 + 19 1 0.000014976 -0.000009432 -0.000005073 + 20 1 -0.000009511 -0.000000747 -0.000011137 + 21 6 -0.000010398 0.000010794 -0.000000805 + 22 1 -0.000010220 0.000007638 0.000009899 + 23 1 -0.000009743 0.000006432 -0.000001273 + 24 1 -0.000005038 0.000000487 0.000004996 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000029493 RMS 0.000009934 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000023981 RMS 0.000004146 + Search for a local minimum. + Step number 13 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 7 8 9 + 10 11 12 13 + DE= 2.44D-07 DEPred=-4.77D-08 R=-5.12D+00 + Trust test=-5.12D+00 RLast= 8.34D-03 DXMaxT set to 1.78D-01 + ITU= -1 -1 0 1 1 1 1 1 1 -1 1 1 0 + Eigenvalues --- 0.00049 0.00443 0.00550 0.00812 0.01002 + Eigenvalues --- 0.01283 0.01721 0.02542 0.02658 0.02754 + Eigenvalues --- 0.02976 0.03335 0.04757 0.04905 0.05044 + Eigenvalues --- 0.05414 0.05497 0.05889 0.06316 0.06607 + Eigenvalues --- 0.06729 0.06925 0.07070 0.07248 0.07256 + Eigenvalues --- 0.08236 0.09311 0.10690 0.14725 0.15861 + Eigenvalues --- 0.15989 0.16014 0.16057 0.16305 0.16588 + Eigenvalues --- 0.18966 0.20163 0.21451 0.22000 0.23280 + Eigenvalues --- 0.25828 0.27224 0.27490 0.28170 0.29500 + Eigenvalues --- 0.32318 0.33031 0.33980 0.34053 0.34079 + Eigenvalues --- 0.34148 0.34254 0.34310 0.34314 0.34322 + Eigenvalues --- 0.34350 0.34446 0.34676 0.35384 0.35787 + Eigenvalues --- 0.37190 0.48518 0.49521 0.53495 0.59087 + Eigenvalues --- 0.97212 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 + RFO step: Lambda=-2.01965817D-08. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + RFO-DIIS uses 3 points instead of 9 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.14600 0.00000 0.85400 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00357818 RMS(Int)= 0.00000511 + Iteration 2 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000009 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05128 0.00000 -0.00000 0.00000 -0.00000 2.05127 + R2 2.52102 -0.00000 -0.00005 0.00000 -0.00005 2.52097 + R3 2.82887 0.00000 0.00004 0.00000 0.00004 2.82891 + R4 2.63190 0.00002 0.00029 0.00000 0.00029 2.63219 + R5 2.05161 -0.00000 0.00002 0.00000 0.00002 2.05163 + R6 2.74899 0.00001 0.00035 0.00000 0.00035 2.74935 + R7 2.76932 0.00001 0.00037 0.00000 0.00037 2.76969 + R8 2.92046 0.00000 -0.00060 0.00000 -0.00060 2.91986 + R9 2.06580 -0.00001 -0.00012 0.00000 -0.00012 2.06569 + R10 2.88392 -0.00001 0.00023 0.00000 0.00023 2.88415 + R11 2.89083 0.00000 -0.00007 0.00000 -0.00007 2.89076 + R12 2.05557 -0.00000 -0.00004 0.00000 -0.00004 2.05552 + R13 2.05821 -0.00000 0.00000 0.00000 0.00000 2.05821 + R14 2.87152 0.00000 0.00003 0.00000 0.00003 2.87154 + R15 2.05516 -0.00000 -0.00002 0.00000 -0.00002 2.05514 + R16 2.06223 -0.00000 -0.00000 0.00000 -0.00000 2.06222 + R17 2.05842 -0.00000 -0.00002 0.00000 -0.00002 2.05840 + R18 2.07146 -0.00000 -0.00009 0.00000 -0.00009 2.07137 + R19 2.27017 -0.00002 -0.00006 0.00000 -0.00006 2.27010 + R20 2.51588 -0.00000 -0.00019 0.00000 -0.00019 2.51569 + R21 1.84385 0.00001 0.00004 0.00000 0.00004 1.84389 + R22 2.06396 -0.00000 -0.00002 0.00000 -0.00002 2.06393 + R23 2.06058 -0.00000 -0.00001 0.00000 -0.00001 2.06057 + R24 2.06447 -0.00000 -0.00005 0.00000 -0.00005 2.06442 + A1 2.09594 -0.00001 0.00001 0.00000 0.00001 2.09595 + A2 2.03997 -0.00000 -0.00005 0.00000 -0.00005 2.03991 + A3 2.14707 0.00001 0.00004 0.00000 0.00004 2.14711 + A4 2.20906 -0.00001 0.00032 0.00000 0.00032 2.20938 + A5 2.09564 0.00001 0.00008 0.00000 0.00008 2.09573 + A6 1.97743 -0.00000 -0.00040 0.00000 -0.00040 1.97703 + A7 2.08716 -0.00000 0.00018 0.00000 0.00018 2.08734 + A8 2.08188 0.00000 -0.00061 0.00000 -0.00061 2.08127 + A9 1.93027 -0.00000 0.00003 0.00000 0.00003 1.93030 + A10 1.82755 -0.00000 0.00013 0.00000 0.00013 1.82768 + A11 1.95529 -0.00000 -0.00038 0.00000 -0.00038 1.95491 + A12 1.95048 0.00000 0.00023 0.00000 0.00023 1.95071 + A13 1.93584 0.00000 0.00027 0.00000 0.00027 1.93611 + A14 1.94215 -0.00000 0.00015 0.00000 0.00015 1.94230 + A15 1.85471 -0.00000 -0.00038 0.00000 -0.00038 1.85433 + A16 1.81295 0.00001 -0.00032 0.00000 -0.00032 1.81264 + A17 1.95824 -0.00000 -0.00010 0.00000 -0.00010 1.95814 + A18 1.89708 -0.00000 0.00023 0.00000 0.00023 1.89731 + A19 1.98724 0.00000 0.00025 0.00000 0.00025 1.98749 + A20 1.92006 -0.00000 -0.00007 0.00000 -0.00007 1.91999 + A21 1.88633 0.00000 0.00001 0.00000 0.00001 1.88633 + A22 1.78550 -0.00000 -0.00009 0.00000 -0.00009 1.78541 + A23 1.96702 0.00000 0.00002 0.00000 0.00002 1.96704 + A24 1.92922 -0.00000 -0.00009 0.00000 -0.00009 1.92913 + A25 1.96830 0.00000 0.00003 0.00000 0.00003 1.96833 + A26 1.91697 0.00000 0.00018 0.00000 0.00018 1.91715 + A27 1.89520 -0.00000 -0.00004 0.00000 -0.00004 1.89515 + A28 1.78450 0.00000 0.00024 0.00000 0.00024 1.78473 + A29 1.92328 -0.00000 -0.00013 0.00000 -0.00013 1.92315 + A30 1.93905 -0.00000 -0.00012 0.00000 -0.00012 1.93893 + A31 1.98635 0.00000 0.00004 0.00000 0.00004 1.98639 + A32 1.93337 -0.00000 -0.00002 0.00000 -0.00002 1.93335 + A33 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 + A34 2.14338 -0.00000 -0.00039 0.00000 -0.00039 2.14299 + A35 2.01716 -0.00000 0.00011 0.00000 0.00011 2.01727 + A36 2.12223 0.00001 0.00029 0.00000 0.00029 2.12252 + A37 1.86863 -0.00000 0.00005 0.00000 0.00005 1.86867 + A38 1.94305 0.00000 -0.00000 0.00000 -0.00000 1.94305 + A39 1.93994 -0.00000 -0.00009 0.00000 -0.00009 1.93984 + A40 1.94261 -0.00000 -0.00003 0.00000 -0.00003 1.94259 + A41 1.88558 0.00000 0.00003 0.00000 0.00003 1.88561 + A42 1.86433 -0.00000 0.00004 0.00000 0.00004 1.86438 + A43 1.88524 0.00000 0.00005 0.00000 0.00005 1.88529 + D1 -0.03151 -0.00000 0.00058 0.00000 0.00058 -0.03092 + D2 -3.12045 -0.00000 0.00068 0.00000 0.00068 -3.11978 + D3 3.08727 -0.00000 0.00075 0.00000 0.00075 3.08803 + D4 -0.00167 0.00000 0.00085 0.00000 0.00085 -0.00082 + D5 -1.03659 0.00000 -0.00160 0.00000 -0.00160 -1.03819 + D6 -3.13959 -0.00000 -0.00157 0.00000 -0.00157 -3.14117 + D7 1.04132 0.00000 -0.00156 0.00000 -0.00156 1.03976 + D8 2.12713 0.00000 -0.00176 0.00000 -0.00176 2.12537 + D9 0.02413 -0.00000 -0.00174 0.00000 -0.00174 0.02239 + D10 -2.07815 0.00000 -0.00172 0.00000 -0.00172 -2.07987 + D11 0.29287 0.00001 0.00072 0.00000 0.00072 0.29358 + D12 2.76180 0.00000 0.00007 0.00000 0.00007 2.76187 + D13 -2.89833 0.00001 0.00064 0.00000 0.00064 -2.89769 + D14 -0.42940 0.00000 -0.00001 0.00000 -0.00001 -0.42940 + D15 2.66604 0.00000 -0.00479 0.00000 -0.00479 2.66126 + D16 0.56657 -0.00000 -0.00498 0.00000 -0.00498 0.56158 + D17 -1.51267 0.00000 -0.00440 0.00000 -0.00440 -1.51706 + D18 0.14387 0.00000 -0.00396 0.00000 -0.00396 0.13991 + D19 -1.95561 -0.00000 -0.00415 0.00000 -0.00415 -1.95977 + D20 2.24834 0.00000 -0.00357 0.00000 -0.00357 2.24477 + D21 -3.05667 0.00000 0.00334 0.00000 0.00334 -3.05333 + D22 1.10889 -0.00000 0.00322 0.00000 0.00322 1.11211 + D23 -0.99346 0.00000 0.00339 0.00000 0.00339 -0.99008 + D24 -0.53237 0.00000 0.00283 0.00000 0.00283 -0.52954 + D25 -2.65000 -0.00000 0.00271 0.00000 0.00271 -2.64729 + D26 1.53084 -0.00000 0.00288 0.00000 0.00288 1.53371 + D27 0.30184 -0.00000 0.00347 0.00000 0.00347 0.30532 + D28 2.45599 0.00000 0.00351 0.00000 0.00351 2.45950 + D29 -1.74211 0.00000 0.00361 0.00000 0.00361 -1.73850 + D30 2.41423 -0.00000 0.00324 0.00000 0.00324 2.41746 + D31 -1.71481 -0.00000 0.00327 0.00000 0.00327 -1.71154 + D32 0.37027 -0.00000 0.00337 0.00000 0.00337 0.37364 + D33 -1.80815 -0.00000 0.00303 0.00000 0.00303 -1.80512 + D34 0.34599 0.00000 0.00307 0.00000 0.00307 0.34907 + D35 2.43108 -0.00000 0.00317 0.00000 0.00317 2.43425 + D36 2.92477 0.00000 0.00558 0.00000 0.00558 2.93035 + D37 -0.24730 -0.00001 0.00567 0.00000 0.00567 -0.24163 + D38 -1.32219 0.00000 0.00598 0.00000 0.00598 -1.31621 + D39 1.78892 -0.00001 0.00608 0.00000 0.00608 1.79500 + D40 0.78694 0.00001 0.00616 0.00000 0.00616 0.79310 + D41 -2.38513 -0.00000 0.00626 0.00000 0.00626 -2.37888 + D42 -0.61517 0.00000 -0.00191 0.00000 -0.00191 -0.61708 + D43 -2.73366 -0.00000 -0.00190 0.00000 -0.00190 -2.73556 + D44 1.42523 0.00000 -0.00179 0.00000 -0.00179 1.42344 + D45 -2.75024 -0.00000 -0.00171 0.00000 -0.00171 -2.75195 + D46 1.41445 -0.00000 -0.00170 0.00000 -0.00170 1.41276 + D47 -0.70984 -0.00000 -0.00159 0.00000 -0.00159 -0.71144 + D48 1.41270 0.00000 -0.00184 0.00000 -0.00184 1.41086 + D49 -0.70579 -0.00000 -0.00183 0.00000 -0.00183 -0.70761 + D50 -2.83009 -0.00000 -0.00172 0.00000 -0.00172 -2.83181 + D51 0.69500 -0.00000 -0.00040 0.00000 -0.00040 0.69460 + D52 2.76861 -0.00000 -0.00039 0.00000 -0.00039 2.76822 + D53 -1.37224 -0.00000 -0.00038 0.00000 -0.00038 -1.37262 + D54 2.81261 -0.00000 -0.00042 0.00000 -0.00042 2.81219 + D55 -1.39697 -0.00000 -0.00041 0.00000 -0.00041 -1.39738 + D56 0.74537 0.00000 -0.00040 0.00000 -0.00040 0.74497 + D57 -1.35418 -0.00000 -0.00032 0.00000 -0.00032 -1.35450 + D58 0.71943 -0.00000 -0.00031 0.00000 -0.00031 0.71912 + D59 2.86177 0.00000 -0.00030 0.00000 -0.00030 2.86147 + D60 0.06760 0.00000 -0.00287 0.00000 -0.00287 0.06473 + D61 -3.10407 -0.00000 -0.00278 0.00000 -0.00278 -3.10686 + Item Value Threshold Converged? + Maximum Force 0.000024 0.000450 YES + RMS Force 0.000004 0.000300 YES + Maximum Displacement 0.018757 0.001800 NO + RMS Displacement 0.003578 0.001200 NO + Predicted change in Energy=-3.818605D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.243186 2.256118 -0.164105 + 2 6 0 0.740348 1.956886 -0.512537 + 3 6 0 1.098781 0.672285 -0.481171 + 4 7 0 0.337869 -0.390470 0.000200 + 5 6 0 -1.094487 -0.220521 0.190417 + 6 6 0 -1.683778 -1.638996 0.022850 + 7 6 0 -0.473964 -2.560297 0.189043 + 8 6 0 0.639900 -1.750916 -0.453806 + 9 1 0 1.638328 -2.042253 -0.130154 + 10 1 0 -1.525497 0.470091 -0.539091 + 11 6 0 -1.418363 0.354997 1.566372 + 12 1 0 -2.487489 -1.836054 0.728816 + 13 1 0 -2.087945 -1.732657 -0.984196 + 14 1 0 -0.616507 -3.529578 -0.283081 + 15 1 0 -0.254912 -2.717370 1.246512 + 16 1 0 0.591256 -1.822022 -1.546537 + 17 8 0 -2.506787 0.771854 1.857327 + 18 8 0 -0.420526 0.334640 2.447349 + 19 1 0 0.364730 -0.011098 1.982677 + 20 1 0 2.089812 0.375732 -0.810716 + 21 6 0 1.650262 3.046319 -0.988126 + 22 1 0 1.210497 3.594492 -1.824180 + 23 1 0 2.608949 2.643089 -1.315711 + 24 1 0 1.842708 3.775829 -0.198052 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085488 0.000000 + 3 C 2.099984 1.334038 0.000000 + 4 N 2.714600 2.436180 1.392894 0.000000 + 5 C 2.642753 2.932894 2.461413 1.454891 0.000000 + 6 C 4.157183 4.369599 3.652217 2.376212 1.545126 + 7 C 4.834856 4.729875 3.656815 2.324410 2.420661 + 8 C 4.113403 3.709627 2.466419 1.465659 2.401089 + 9 H 4.692253 4.116515 2.789810 2.106316 3.299961 + 10 H 2.230433 2.710226 2.632693 2.122154 1.093114 + 11 C 2.826633 3.398227 3.260232 2.468394 1.526227 + 12 H 4.751850 5.132863 4.540612 3.256262 2.200062 + 13 H 4.470571 4.672732 4.023928 2.941950 2.157134 + 14 H 5.798949 5.656412 4.542808 3.293187 3.376762 + 15 H 5.169677 5.092491 4.038209 2.705392 2.838041 + 16 H 4.386188 3.920655 2.759376 2.122721 2.902334 + 17 O 3.378330 4.190995 4.298675 3.590541 2.399581 + 18 O 3.247033 3.569346 3.316403 2.662609 2.419952 + 19 H 3.180960 3.200022 2.660149 2.018628 2.320639 + 20 H 3.065426 2.100003 1.085674 2.077006 3.390803 + 21 C 2.211011 1.496994 2.489412 3.809289 4.426607 + 22 H 2.580753 2.150163 3.217988 4.468754 4.891408 + 23 H 3.100100 2.146540 2.619377 4.011472 4.917735 + 24 H 2.581013 2.150036 3.203994 4.434174 4.974821 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529727 0.000000 + 8 C 2.374701 1.519555 0.000000 + 9 H 3.349986 2.198189 1.089260 0.000000 + 10 H 2.188396 3.289248 3.103077 4.060651 0.000000 + 11 C 2.535530 3.359742 3.571055 4.238911 2.111327 + 12 H 1.087737 2.206845 3.344608 4.219326 2.802020 + 13 H 1.089158 2.160187 2.778989 3.835406 2.316584 + 14 H 2.192478 1.087532 2.184341 2.705513 4.109641 + 15 H 2.168385 1.091282 2.150769 2.436257 3.868161 + 16 H 2.769883 2.166098 1.096122 1.775107 3.278624 + 17 O 3.139243 4.244852 4.648370 5.389921 2.607069 + 18 O 3.371830 3.671983 3.727029 4.065958 3.187183 + 19 H 3.269152 3.227840 3.006516 3.195575 3.188074 + 20 H 4.358204 4.024020 2.598511 2.552186 3.626727 + 21 C 5.838670 6.110009 4.931510 5.160409 4.113883 + 22 H 6.259212 6.691181 5.547692 5.901326 4.347298 + 23 H 6.209307 6.232485 4.891555 4.929511 4.734840 + 24 H 6.465697 6.757464 5.661896 5.822067 4.731704 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.577835 0.000000 + 13 H 3.363337 1.762026 0.000000 + 14 H 4.376457 2.718922 2.426029 0.000000 + 15 H 3.300813 2.455428 3.050529 1.769206 0.000000 + 16 H 4.297463 3.828328 2.739038 2.443513 3.052667 + 17 O 1.201288 2.841670 3.810807 5.163025 4.197466 + 18 O 1.331245 3.455083 4.339297 4.735593 3.283931 + 19 H 1.867286 3.610787 4.216837 4.298394 2.872247 + 20 H 4.237720 5.311670 4.682846 4.780587 4.392858 + 21 C 4.815094 6.626193 6.067356 6.991262 6.468648 + 22 H 5.375972 7.048667 6.321693 7.514340 7.170507 + 23 H 5.455365 7.086359 6.427897 7.040718 6.595545 + 24 H 5.044786 7.148631 6.812597 7.708693 6.974842 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.283214 0.000000 + 18 O 4.650379 2.211734 0.000000 + 19 H 3.973175 2.978983 0.975747 0.000000 + 20 H 2.759933 5.329549 4.113207 3.305842 0.000000 + 21 C 5.013388 5.527282 4.841885 4.452646 2.712326 + 22 H 5.458862 5.944659 5.615409 5.311097 3.487222 + 23 H 4.905261 6.304002 5.354183 4.791721 2.380216 + 24 H 5.892410 5.671557 4.895116 4.613113 3.463680 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092187 0.000000 + 23 H 1.090407 1.766176 0.000000 + 24 H 1.092446 1.754100 1.766180 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.885139 1.003578 -0.724487 + 2 6 0 2.284140 0.092536 -0.289648 + 3 6 0 1.456709 -0.842287 0.180588 + 4 7 0 0.065704 -0.778521 0.215103 + 5 6 0 -0.629439 0.198860 -0.608433 + 6 6 0 -2.013245 -0.431658 -0.882186 + 7 6 0 -2.136387 -1.521954 0.183720 + 8 6 0 -0.706178 -2.021385 0.302529 + 9 1 0 -0.494604 -2.529984 1.242236 + 10 1 0 -0.099186 0.397987 -1.543355 + 11 6 0 -0.763819 1.543510 0.100951 + 12 1 0 -2.813278 0.304736 -0.853192 + 13 1 0 -2.002583 -0.880257 -1.874612 + 14 1 0 -2.834493 -2.306981 -0.097536 + 15 1 0 -2.459293 -1.093450 1.133990 + 16 1 0 -0.460475 -2.697340 -0.524634 + 17 8 0 -1.109506 2.545511 -0.464370 + 18 8 0 -0.506495 1.532616 1.407044 + 19 1 0 -0.216066 0.629209 1.634175 + 20 1 0 1.856191 -1.744324 0.633833 + 21 6 0 3.774700 -0.031117 -0.226957 + 22 1 0 4.220086 0.023732 -1.222695 + 23 1 0 4.072195 -0.978150 0.224280 + 24 1 0 4.215560 0.776846 0.361497 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.3993533 0.9040082 0.6448972 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.1466817515 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.1457629749 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.1411305720 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18896 LenP2D= 39984. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.33D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54762.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999999 0.000414 0.000027 -0.001614 Ang= 0.19 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9282243. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1748. + Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1759 1667. + Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1753. + Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 1158 1119. + Error on total polarization charges = 0.03626 + SCF Done: E(RM062X) = -517.877309104 A.U. after 8 cycles + NFock= 8 Conv=0.36D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.91 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18896 LenP2D= 39984. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000007678 -0.000006946 0.000001500 + 2 6 -0.000011030 0.000019321 0.000015937 + 3 6 -0.000007285 -0.000062257 0.000041733 + 4 7 -0.000023032 0.000022206 -0.000007521 + 5 6 0.000062969 0.000076362 -0.000019772 + 6 6 -0.000004491 -0.000037091 0.000020873 + 7 6 -0.000021433 -0.000013384 -0.000020236 + 8 6 -0.000009192 0.000045166 0.000034098 + 9 1 0.000003375 -0.000014221 -0.000018403 + 10 1 -0.000029001 -0.000003810 -0.000021598 + 11 6 0.000024120 -0.000128168 -0.000075959 + 12 1 0.000005711 -0.000011386 0.000011053 + 13 1 0.000003869 0.000008207 -0.000008064 + 14 1 0.000012156 -0.000005754 -0.000014149 + 15 1 0.000017842 0.000002425 0.000000883 + 16 1 -0.000015484 0.000006715 -0.000022720 + 17 8 -0.000000468 0.000054177 0.000053013 + 18 8 0.000021639 -0.000006975 0.000067891 + 19 1 0.000009153 0.000018342 -0.000028977 + 20 1 -0.000008032 0.000024590 -0.000035182 + 21 6 -0.000005436 -0.000024038 0.000018824 + 22 1 -0.000014927 0.000013241 0.000003331 + 23 1 -0.000005548 0.000014192 -0.000008790 + 24 1 0.000002201 0.000009087 0.000012237 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000128168 RMS 0.000030394 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000052914 RMS 0.000015663 + Search for a local minimum. + Step number 14 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 7 8 9 + 10 11 12 13 14 + DE= -6.27D-07 DEPred=-3.82D-07 R= 1.64D+00 + Trust test= 1.64D+00 RLast= 2.34D-02 DXMaxT set to 1.78D-01 + ITU= 0 -1 -1 0 1 1 1 1 1 1 -1 1 1 0 + Eigenvalues --- 0.00058 0.00407 0.00559 0.00808 0.01001 + Eigenvalues --- 0.01160 0.01722 0.02552 0.02657 0.02748 + Eigenvalues --- 0.02970 0.03343 0.04755 0.04837 0.05031 + Eigenvalues --- 0.05398 0.05475 0.05884 0.06303 0.06608 + Eigenvalues --- 0.06680 0.06851 0.07063 0.07222 0.07250 + Eigenvalues --- 0.08217 0.09212 0.10684 0.14881 0.15831 + Eigenvalues --- 0.15993 0.16012 0.16031 0.16179 0.16647 + Eigenvalues --- 0.18985 0.20152 0.21455 0.21782 0.23203 + Eigenvalues --- 0.25602 0.27234 0.27422 0.28218 0.29491 + Eigenvalues --- 0.31934 0.32997 0.33966 0.34064 0.34083 + Eigenvalues --- 0.34123 0.34254 0.34309 0.34315 0.34321 + Eigenvalues --- 0.34355 0.34413 0.34636 0.35021 0.35447 + Eigenvalues --- 0.37197 0.46785 0.49526 0.53494 0.59041 + Eigenvalues --- 0.96480 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 + RFO step: Lambda=-7.54600307D-07. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + RFO-DIIS uses 3 points instead of 10 + DidBck=T Rises=F RFO-DIIS coefs: 0.15560 1.56299 -0.71859 0.00000 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00396855 RMS(Int)= 0.00000635 + Iteration 2 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000004 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05127 -0.00000 0.00001 0.00000 0.00001 2.05128 + R2 2.52097 -0.00000 0.00005 -0.00000 0.00004 2.52101 + R3 2.82891 -0.00001 -0.00005 -0.00001 -0.00005 2.82886 + R4 2.63219 -0.00005 -0.00027 0.00005 -0.00022 2.63196 + R5 2.05163 -0.00000 -0.00003 -0.00000 -0.00003 2.05159 + R6 2.74935 -0.00004 -0.00034 0.00001 -0.00033 2.74902 + R7 2.76969 -0.00002 -0.00040 0.00004 -0.00036 2.76933 + R8 2.91986 0.00003 0.00063 0.00001 0.00063 2.92050 + R9 2.06569 0.00003 0.00010 -0.00002 0.00009 2.06577 + R10 2.88415 -0.00002 -0.00026 -0.00001 -0.00026 2.88389 + R11 2.89076 -0.00001 0.00007 0.00000 0.00007 2.89084 + R12 2.05552 0.00000 0.00005 -0.00001 0.00004 2.05556 + R13 2.05821 0.00001 -0.00001 0.00000 -0.00000 2.05821 + R14 2.87154 -0.00001 -0.00003 0.00001 -0.00001 2.87153 + R15 2.05514 0.00001 0.00002 0.00001 0.00003 2.05516 + R16 2.06222 0.00001 0.00000 -0.00000 -0.00000 2.06222 + R17 2.05840 0.00001 0.00001 -0.00000 0.00001 2.05841 + R18 2.07137 0.00001 0.00010 -0.00000 0.00009 2.07146 + R19 2.27010 0.00004 0.00006 -0.00001 0.00004 2.27015 + R20 2.51569 0.00003 0.00021 -0.00001 0.00020 2.51589 + R21 1.84389 0.00000 -0.00003 0.00000 -0.00003 1.84387 + R22 2.06393 0.00001 0.00002 -0.00000 0.00001 2.06395 + R23 2.06057 0.00000 0.00000 -0.00000 0.00000 2.06058 + R24 2.06442 0.00001 0.00005 -0.00000 0.00005 2.06447 + A1 2.09595 -0.00000 -0.00003 -0.00002 -0.00006 2.09590 + A2 2.03991 0.00001 0.00004 -0.00002 0.00003 2.03994 + A3 2.14711 -0.00001 -0.00001 0.00004 0.00003 2.14714 + A4 2.20938 -0.00003 -0.00038 -0.00001 -0.00039 2.20899 + A5 2.09573 -0.00001 -0.00003 0.00002 -0.00001 2.09572 + A6 1.97703 0.00004 0.00041 -0.00001 0.00040 1.97743 + A7 2.08734 -0.00002 -0.00025 0.00002 -0.00023 2.08711 + A8 2.08127 0.00002 0.00061 0.00004 0.00065 2.08192 + A9 1.93030 -0.00000 -0.00005 -0.00001 -0.00006 1.93023 + A10 1.82768 0.00000 -0.00014 0.00000 -0.00014 1.82753 + A11 1.95491 0.00001 0.00039 -0.00007 0.00031 1.95522 + A12 1.95071 -0.00003 -0.00024 -0.00001 -0.00025 1.95046 + A13 1.93611 -0.00001 -0.00027 0.00008 -0.00020 1.93591 + A14 1.94230 0.00000 -0.00016 0.00001 -0.00015 1.94214 + A15 1.85433 0.00002 0.00041 -0.00000 0.00041 1.85474 + A16 1.81264 -0.00001 0.00033 0.00006 0.00039 1.81303 + A17 1.95814 0.00001 0.00011 0.00002 0.00014 1.95827 + A18 1.89731 -0.00001 -0.00026 -0.00005 -0.00031 1.89700 + A19 1.98749 -0.00001 -0.00024 0.00001 -0.00022 1.98727 + A20 1.91999 0.00001 0.00008 -0.00005 0.00003 1.92002 + A21 1.88633 0.00000 -0.00002 -0.00000 -0.00002 1.88631 + A22 1.78541 -0.00001 0.00012 -0.00002 0.00009 1.78550 + A23 1.96704 0.00001 -0.00005 0.00004 -0.00001 1.96703 + A24 1.92913 0.00001 0.00010 -0.00002 0.00008 1.92921 + A25 1.96833 0.00000 -0.00002 0.00006 0.00004 1.96837 + A26 1.91715 -0.00001 -0.00018 -0.00005 -0.00023 1.91692 + A27 1.89515 0.00000 0.00004 -0.00002 0.00002 1.89518 + A28 1.78473 0.00002 -0.00032 0.00008 -0.00023 1.78450 + A29 1.92315 0.00000 0.00011 0.00001 0.00012 1.92327 + A30 1.93893 -0.00000 0.00015 -0.00004 0.00012 1.93905 + A31 1.98639 -0.00001 0.00000 -0.00002 -0.00001 1.98638 + A32 1.93335 -0.00000 0.00004 -0.00003 0.00001 1.93336 + A33 1.89604 0.00000 0.00001 -0.00001 -0.00000 1.89604 + A34 2.14299 0.00005 0.00041 0.00001 0.00042 2.14341 + A35 2.01727 -0.00000 -0.00015 -0.00000 -0.00015 2.01712 + A36 2.12252 -0.00005 -0.00027 -0.00001 -0.00028 2.12224 + A37 1.86867 -0.00004 -0.00002 -0.00006 -0.00008 1.86859 + A38 1.94305 -0.00000 0.00002 0.00001 0.00002 1.94307 + A39 1.93984 0.00001 0.00009 0.00000 0.00009 1.93994 + A40 1.94259 0.00000 0.00001 -0.00002 -0.00001 1.94258 + A41 1.88561 -0.00001 -0.00003 0.00001 -0.00002 1.88559 + A42 1.86438 -0.00000 -0.00005 0.00000 -0.00005 1.86433 + A43 1.88529 -0.00001 -0.00005 0.00000 -0.00005 1.88524 + D1 -0.03092 -0.00001 -0.00064 -0.00000 -0.00064 -0.03156 + D2 -3.11978 -0.00001 -0.00075 0.00001 -0.00075 -3.12052 + D3 3.08803 -0.00001 -0.00080 -0.00001 -0.00081 3.08722 + D4 -0.00082 -0.00001 -0.00092 0.00001 -0.00091 -0.00174 + D5 -1.03819 0.00000 0.00174 -0.00003 0.00171 -1.03648 + D6 -3.14117 0.00000 0.00169 -0.00004 0.00165 -3.13951 + D7 1.03976 0.00000 0.00169 -0.00003 0.00166 1.04142 + D8 2.12537 0.00000 0.00190 -0.00002 0.00187 2.12724 + D9 0.02239 0.00000 0.00185 -0.00004 0.00182 0.02421 + D10 -2.07987 0.00000 0.00185 -0.00003 0.00182 -2.07805 + D11 0.29358 0.00001 -0.00060 0.00035 -0.00025 0.29333 + D12 2.76187 0.00002 -0.00011 0.00042 0.00031 2.76218 + D13 -2.89769 0.00001 -0.00050 0.00034 -0.00016 -2.89785 + D14 -0.42940 0.00002 -0.00000 0.00040 0.00040 -0.42900 + D15 2.66126 0.00002 0.00516 -0.00001 0.00515 2.66641 + D16 0.56158 0.00002 0.00537 -0.00007 0.00531 0.56689 + D17 -1.51706 0.00001 0.00475 -0.00001 0.00474 -1.51232 + D18 0.13991 0.00001 0.00446 -0.00009 0.00437 0.14428 + D19 -1.95977 0.00001 0.00467 -0.00014 0.00453 -1.95524 + D20 2.24477 -0.00000 0.00405 -0.00008 0.00397 2.24874 + D21 -3.05333 -0.00000 -0.00359 0.00006 -0.00353 -3.05686 + D22 1.11211 0.00000 -0.00347 0.00003 -0.00344 1.10867 + D23 -0.99008 -0.00000 -0.00365 0.00006 -0.00359 -0.99367 + D24 -0.52954 -0.00001 -0.00324 0.00013 -0.00311 -0.53265 + D25 -2.64729 -0.00000 -0.00311 0.00010 -0.00302 -2.65031 + D26 1.53371 -0.00001 -0.00329 0.00013 -0.00317 1.53054 + D27 0.30532 -0.00001 -0.00386 0.00000 -0.00386 0.30146 + D28 2.45950 -0.00001 -0.00387 0.00007 -0.00380 2.45570 + D29 -1.73850 -0.00001 -0.00400 0.00005 -0.00395 -1.74245 + D30 2.41746 0.00000 -0.00363 -0.00004 -0.00368 2.41379 + D31 -1.71154 -0.00000 -0.00364 0.00003 -0.00362 -1.71515 + D32 0.37364 0.00000 -0.00377 0.00000 -0.00377 0.36988 + D33 -1.80512 0.00002 -0.00340 0.00001 -0.00339 -1.80851 + D34 0.34907 0.00002 -0.00341 0.00008 -0.00333 0.34574 + D35 2.43425 0.00002 -0.00353 0.00006 -0.00348 2.43077 + D36 2.93035 -0.00001 -0.00608 -0.00015 -0.00624 2.92411 + D37 -0.24163 0.00002 -0.00627 -0.00022 -0.00648 -0.24811 + D38 -1.31621 -0.00002 -0.00652 -0.00015 -0.00667 -1.32288 + D39 1.79500 0.00001 -0.00670 -0.00022 -0.00692 1.78808 + D40 0.79310 -0.00002 -0.00669 -0.00006 -0.00674 0.78636 + D41 -2.37888 0.00001 -0.00687 -0.00012 -0.00699 -2.38587 + D42 -0.61708 0.00001 0.00205 0.00009 0.00214 -0.61493 + D43 -2.73556 0.00001 0.00203 0.00001 0.00205 -2.73351 + D44 1.42344 0.00000 0.00195 0.00002 0.00197 1.42540 + D45 -2.75195 0.00001 0.00183 0.00001 0.00184 -2.75011 + D46 1.41276 0.00000 0.00181 -0.00007 0.00174 1.41450 + D47 -0.71144 -0.00001 0.00172 -0.00006 0.00166 -0.70977 + D48 1.41086 0.00000 0.00196 0.00004 0.00201 1.41287 + D49 -0.70761 0.00000 0.00194 -0.00003 0.00191 -0.70571 + D50 -2.83181 -0.00001 0.00186 -0.00003 0.00183 -2.82998 + D51 0.69460 -0.00000 0.00054 -0.00014 0.00040 0.69501 + D52 2.76822 0.00001 0.00047 -0.00008 0.00039 2.76861 + D53 -1.37262 -0.00000 0.00052 -0.00012 0.00039 -1.37222 + D54 2.81219 0.00000 0.00054 -0.00007 0.00047 2.81266 + D55 -1.39738 0.00001 0.00047 -0.00002 0.00046 -1.39692 + D56 0.74497 0.00000 0.00052 -0.00006 0.00045 0.74543 + D57 -1.35450 0.00000 0.00044 -0.00008 0.00036 -1.35413 + D58 0.71912 0.00001 0.00038 -0.00003 0.00035 0.71947 + D59 2.86147 -0.00000 0.00042 -0.00007 0.00035 2.86182 + D60 0.06473 0.00001 0.00325 -0.00003 0.00322 0.06795 + D61 -3.10686 0.00004 0.00308 -0.00009 0.00299 -3.10387 + Item Value Threshold Converged? + Maximum Force 0.000053 0.000450 YES + RMS Force 0.000016 0.000300 YES + Maximum Displacement 0.020992 0.001800 NO + RMS Displacement 0.003969 0.001200 NO + Predicted change in Energy=-3.767820D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.243978 2.254850 -0.163990 + 2 6 0 0.740031 1.956406 -0.511771 + 3 6 0 1.098789 0.671840 -0.481716 + 4 7 0 0.337596 -0.391233 -0.001835 + 5 6 0 -1.094597 -0.220946 0.187984 + 6 6 0 -1.683454 -1.640628 0.026110 + 7 6 0 -0.472585 -2.561016 0.190000 + 8 6 0 0.639235 -1.751460 -0.456140 + 9 1 0 1.638634 -2.042235 -0.134973 + 10 1 0 -1.526308 0.466504 -0.544162 + 11 6 0 -1.417975 0.359369 1.561884 + 12 1 0 -2.484433 -1.836708 0.735478 + 13 1 0 -2.091286 -1.736781 -0.979219 + 14 1 0 -0.615687 -3.530778 -0.280995 + 15 1 0 -0.250651 -2.717081 1.247017 + 16 1 0 0.587759 -1.823083 -1.548758 + 17 8 0 -2.504516 0.782963 1.850228 + 18 8 0 -0.421886 0.335157 2.444898 + 19 1 0 0.362975 -0.013302 1.981626 + 20 1 0 2.090003 0.375927 -0.811234 + 21 6 0 1.650182 3.046748 -0.984727 + 22 1 0 1.210486 3.597168 -1.819350 + 23 1 0 2.608766 2.644167 -1.313419 + 24 1 0 1.842900 3.774254 -0.192837 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085492 0.000000 + 3 C 2.099975 1.334062 0.000000 + 4 N 2.714089 2.435856 1.392776 0.000000 + 5 C 2.641402 2.931958 2.460997 1.454718 0.000000 + 6 C 4.157280 4.370497 3.653254 2.376217 1.545462 + 7 C 4.834267 4.729696 3.656744 2.324038 2.421328 + 8 C 4.112899 3.709653 2.466622 1.465468 2.400738 + 9 H 4.691483 4.115653 2.788883 2.106238 3.300295 + 10 H 2.233178 2.712406 2.633855 2.122255 1.093160 + 11 C 2.819532 3.392279 3.256998 2.467924 1.526087 + 12 H 4.750740 5.132301 4.540248 3.255284 2.200473 + 13 H 4.473284 4.677017 4.028094 2.943679 2.157199 + 14 H 5.798737 5.656891 4.543315 3.292936 3.377023 + 15 H 5.168277 5.090802 4.036618 2.704669 2.839804 + 16 H 4.386218 3.922125 2.761226 2.122674 2.900592 + 17 O 3.366535 4.181279 4.293497 3.589773 2.399742 + 18 O 3.243944 3.566566 3.315250 2.662886 2.419805 + 19 H 3.180657 3.199836 2.660620 2.019305 2.320514 + 20 H 3.065411 2.100004 1.085657 2.077159 3.390630 + 21 C 2.211007 1.496967 2.489427 3.809025 4.425708 + 22 H 2.580213 2.150161 3.218585 4.469076 4.890889 + 23 H 3.100145 2.146585 2.619510 4.011498 4.917111 + 24 H 2.581565 2.150026 3.203456 4.433250 4.973484 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529764 0.000000 + 8 C 2.374812 1.519547 0.000000 + 9 H 3.350150 2.198178 1.089264 0.000000 + 10 H 2.188586 3.288648 3.101079 4.059318 0.000000 + 11 C 2.535560 3.362213 3.572133 4.241449 2.111550 + 12 H 1.087758 2.206740 3.344327 4.218958 2.803617 + 13 H 1.089156 2.160239 2.780212 3.836452 2.315802 + 14 H 2.192512 1.087545 2.184372 2.705374 4.108132 + 15 H 2.168476 1.091282 2.150596 2.436126 3.869216 + 16 H 2.769821 2.166138 1.096172 1.775149 3.274248 + 17 O 3.142505 4.250564 4.650355 5.393372 2.605790 + 18 O 3.368355 3.670825 3.727730 4.068596 3.189276 + 19 H 3.264981 3.224737 3.006695 3.197478 3.190487 + 20 H 4.359657 4.024296 2.599345 2.551190 3.627290 + 21 C 5.840070 6.110086 4.931959 5.159454 4.116047 + 22 H 6.262198 6.692791 5.549098 5.901128 4.349391 + 23 H 6.211034 6.232890 4.892393 4.928717 4.736328 + 24 H 6.465606 6.756011 5.661418 5.820363 4.734575 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.577409 0.000000 + 13 H 3.362201 1.762026 0.000000 + 14 H 4.378712 2.719430 2.425559 0.000000 + 15 H 3.305500 2.454896 3.050419 1.769231 0.000000 + 16 H 4.296761 3.828352 2.740275 2.443712 3.052625 + 17 O 1.201310 2.847060 3.811252 5.168960 4.206433 + 18 O 1.331350 3.448654 4.336405 4.734291 3.283351 + 19 H 1.867311 3.603530 4.214307 4.295332 2.868206 + 20 H 4.235312 5.311641 4.687743 4.781658 4.391099 + 21 C 4.808412 6.625881 6.072954 6.992372 6.466496 + 22 H 5.368882 7.050290 6.329181 7.517251 7.169886 + 23 H 5.449982 7.086388 6.433885 7.042226 6.593563 + 24 H 5.037241 7.146361 6.816724 7.708173 6.970908 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.282683 0.000000 + 18 O 4.650448 2.211676 0.000000 + 19 H 3.973593 2.978894 0.975732 0.000000 + 20 H 2.763389 5.325285 4.112621 3.306689 0.000000 + 21 C 5.016187 5.515724 4.838236 4.451973 2.712348 + 22 H 5.462612 5.931846 5.611522 5.310480 3.488014 + 23 H 4.908785 6.294314 5.351759 4.791976 2.380382 + 24 H 5.894411 5.658796 4.890224 4.611296 3.462961 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092195 0.000000 + 23 H 1.090409 1.766172 0.000000 + 24 H 1.092472 1.754096 1.766168 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.885422 0.998747 -0.722912 + 2 6 0 2.282425 0.086377 -0.289020 + 3 6 0 1.452852 -0.847574 0.179238 + 4 7 0 0.062106 -0.780482 0.213110 + 5 6 0 -0.629811 0.200250 -0.608851 + 6 6 0 -2.018078 -0.423039 -0.878438 + 7 6 0 -2.142263 -1.516076 0.184589 + 8 6 0 -0.713550 -2.020925 0.298294 + 9 1 0 -0.501525 -2.533378 1.235809 + 10 1 0 -0.101352 0.396148 -1.545522 + 11 6 0 -0.755106 1.545499 0.100758 + 12 1 0 -2.814586 0.316958 -0.843840 + 13 1 0 -2.013601 -0.868550 -1.872299 + 14 1 0 -2.843917 -2.297784 -0.097136 + 15 1 0 -2.461028 -1.089321 1.137041 + 16 1 0 -0.472196 -2.695030 -0.531721 + 17 8 0 -1.090772 2.550884 -0.464642 + 18 8 0 -0.501953 1.531583 1.407744 + 19 1 0 -0.217028 0.626359 1.634545 + 20 1 0 1.850284 -1.751278 0.630923 + 21 6 0 3.772677 -0.040004 -0.225099 + 22 1 0 4.219269 0.017223 -1.220172 + 23 1 0 4.068172 -0.988909 0.223514 + 24 1 0 4.214270 0.765401 0.366351 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.3988625 0.9051636 0.6451764 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.2100566291 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.2091380656 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.2045027254 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18897 LenP2D= 39988. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.31D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54762.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999998 -0.000469 -0.000018 0.001799 Ang= -0.21 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9303363. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1747. + Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1753 1710. + Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1747. + Iteration 1 A^-1*A deviation from orthogonality is 4.94D-15 for 1186 1122. + Error on total polarization charges = 0.03621 + SCF Done: E(RM062X) = -517.877308410 A.U. after 8 cycles + NFock= 8 Conv=0.34D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.91 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18897 LenP2D= 39988. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000004072 0.000000827 0.000009604 + 2 6 -0.000002962 -0.000002862 0.000004094 + 3 6 -0.000000335 0.000007224 -0.000003899 + 4 7 -0.000001945 -0.000006502 0.000001075 + 5 6 -0.000003993 -0.000004380 0.000006207 + 6 6 0.000001207 0.000002176 -0.000003713 + 7 6 0.000007943 0.000005323 -0.000001307 + 8 6 0.000001325 0.000000137 -0.000014195 + 9 1 0.000000769 0.000003198 -0.000014989 + 10 1 -0.000001120 0.000001434 0.000009645 + 11 6 0.000001956 0.000001779 0.000011267 + 12 1 0.000005705 -0.000004817 0.000005825 + 13 1 -0.000006170 0.000001653 0.000005221 + 14 1 0.000001141 0.000003692 -0.000010543 + 15 1 0.000007046 -0.000007028 -0.000009063 + 16 1 -0.000004851 0.000006186 -0.000009210 + 17 8 0.000009107 -0.000012654 0.000010986 + 18 8 0.000013259 -0.000012998 -0.000001093 + 19 1 0.000012585 -0.000006709 0.000000107 + 20 1 -0.000004981 0.000002527 -0.000008139 + 21 6 -0.000007219 0.000007018 0.000001657 + 22 1 -0.000011285 0.000006990 0.000007956 + 23 1 -0.000008680 0.000006493 -0.000002321 + 24 1 -0.000004430 0.000001292 0.000004828 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000014989 RMS 0.000006715 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000006199 RMS 0.000001747 + Search for a local minimum. + Step number 15 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 7 8 9 + 10 11 12 13 14 + 15 + DE= 6.94D-07 DEPred=-3.77D-07 R=-1.84D+00 + Trust test=-1.84D+00 RLast= 2.58D-02 DXMaxT set to 8.92D-02 + ITU= -1 0 -1 -1 0 1 1 1 1 1 1 -1 1 1 0 + Eigenvalues --- 0.00051 0.00465 0.00560 0.00801 0.00994 + Eigenvalues --- 0.01144 0.01726 0.02569 0.02663 0.02756 + Eigenvalues --- 0.02966 0.03323 0.04533 0.04870 0.05028 + Eigenvalues --- 0.05368 0.05474 0.05891 0.06339 0.06471 + Eigenvalues --- 0.06640 0.06786 0.07070 0.07201 0.07251 + Eigenvalues --- 0.08181 0.09229 0.10686 0.14760 0.15683 + Eigenvalues --- 0.15916 0.16004 0.16024 0.16132 0.16500 + Eigenvalues --- 0.18986 0.20136 0.21056 0.21957 0.23150 + Eigenvalues --- 0.25351 0.27196 0.27392 0.28186 0.29475 + Eigenvalues --- 0.31657 0.32975 0.34003 0.34050 0.34087 + Eigenvalues --- 0.34230 0.34258 0.34273 0.34310 0.34318 + Eigenvalues --- 0.34357 0.34455 0.34595 0.34817 0.35479 + Eigenvalues --- 0.37248 0.46317 0.49718 0.53472 0.59185 + Eigenvalues --- 0.95475 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 + RFO step: Lambda=-1.61630015D-09. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + RFO-DIIS uses 3 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.05040 0.94960 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00015948 RMS(Int)= 0.00000058 + Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000058 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05128 0.00000 -0.00001 0.00001 0.00000 2.05129 + R2 2.52101 -0.00000 -0.00004 0.00003 -0.00001 2.52100 + R3 2.82886 -0.00000 0.00005 -0.00005 0.00000 2.82886 + R4 2.63196 -0.00000 0.00021 -0.00020 0.00001 2.63197 + R5 2.05159 -0.00000 0.00003 -0.00003 -0.00000 2.05159 + R6 2.74902 0.00000 0.00031 -0.00030 0.00001 2.74903 + R7 2.76933 -0.00000 0.00034 -0.00035 -0.00001 2.76932 + R8 2.92050 -0.00000 -0.00060 0.00060 0.00000 2.92050 + R9 2.06577 -0.00000 -0.00008 0.00008 -0.00001 2.06577 + R10 2.88389 -0.00000 0.00025 -0.00027 -0.00002 2.88387 + R11 2.89084 0.00000 -0.00007 0.00008 0.00001 2.89085 + R12 2.05556 -0.00000 -0.00004 0.00004 0.00000 2.05557 + R13 2.05821 -0.00000 0.00000 -0.00001 -0.00000 2.05820 + R14 2.87153 -0.00000 0.00001 -0.00003 -0.00001 2.87152 + R15 2.05516 -0.00000 -0.00002 0.00002 -0.00001 2.05516 + R16 2.06222 -0.00000 0.00000 -0.00001 -0.00000 2.06222 + R17 2.05841 -0.00000 -0.00001 0.00001 -0.00000 2.05841 + R18 2.07146 -0.00000 -0.00009 0.00009 0.00000 2.07146 + R19 2.27015 -0.00000 -0.00004 0.00003 -0.00001 2.27014 + R20 2.51589 0.00000 -0.00019 0.00019 0.00001 2.51589 + R21 1.84387 0.00000 0.00003 -0.00002 0.00000 1.84387 + R22 2.06395 -0.00000 -0.00001 0.00001 -0.00000 2.06394 + R23 2.06058 -0.00000 -0.00000 0.00000 -0.00000 2.06057 + R24 2.06447 -0.00000 -0.00005 0.00004 -0.00000 2.06447 + A1 2.09590 -0.00000 0.00005 -0.00006 -0.00000 2.09590 + A2 2.03994 -0.00000 -0.00002 0.00001 -0.00001 2.03993 + A3 2.14714 0.00000 -0.00003 0.00004 0.00001 2.14715 + A4 2.20899 -0.00000 0.00037 -0.00038 -0.00002 2.20898 + A5 2.09572 0.00000 0.00001 0.00002 0.00003 2.09575 + A6 1.97743 -0.00000 -0.00038 0.00037 -0.00002 1.97742 + A7 2.08711 -0.00000 0.00022 -0.00025 -0.00004 2.08707 + A8 2.08192 -0.00000 -0.00062 0.00059 -0.00003 2.08189 + A9 1.93023 0.00000 0.00006 -0.00007 -0.00000 1.93023 + A10 1.82753 -0.00000 0.00014 -0.00014 -0.00000 1.82753 + A11 1.95522 0.00000 -0.00030 0.00029 -0.00001 1.95521 + A12 1.95046 -0.00000 0.00024 -0.00025 -0.00001 1.95044 + A13 1.93591 0.00000 0.00019 -0.00018 0.00001 1.93592 + A14 1.94214 0.00000 0.00014 -0.00015 -0.00000 1.94214 + A15 1.85474 -0.00000 -0.00039 0.00040 0.00001 1.85475 + A16 1.81303 -0.00000 -0.00037 0.00039 0.00002 1.81305 + A17 1.95827 0.00000 -0.00013 0.00012 -0.00001 1.95826 + A18 1.89700 0.00000 0.00029 -0.00027 0.00002 1.89702 + A19 1.98727 0.00000 0.00021 -0.00025 -0.00004 1.98723 + A20 1.92002 0.00000 -0.00003 0.00007 0.00004 1.92005 + A21 1.88631 -0.00000 0.00002 -0.00005 -0.00002 1.88629 + A22 1.78550 0.00000 -0.00009 0.00012 0.00003 1.78553 + A23 1.96703 -0.00000 0.00001 -0.00005 -0.00004 1.96699 + A24 1.92921 -0.00000 -0.00008 0.00009 0.00001 1.92922 + A25 1.96837 -0.00000 -0.00004 0.00003 -0.00001 1.96836 + A26 1.91692 0.00000 0.00022 -0.00019 0.00002 1.91694 + A27 1.89518 0.00000 -0.00002 0.00001 -0.00001 1.89517 + A28 1.78450 -0.00001 0.00022 -0.00025 -0.00003 1.78447 + A29 1.92327 0.00000 -0.00011 0.00009 -0.00002 1.92325 + A30 1.93905 0.00000 -0.00011 0.00012 0.00001 1.93905 + A31 1.98638 0.00000 0.00001 0.00001 0.00002 1.98640 + A32 1.93336 0.00000 -0.00001 0.00003 0.00001 1.93337 + A33 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 + A34 2.14341 -0.00000 -0.00040 0.00039 -0.00001 2.14340 + A35 2.01712 -0.00000 0.00014 -0.00016 -0.00002 2.01710 + A36 2.12224 0.00001 0.00026 -0.00024 0.00002 2.12226 + A37 1.86859 0.00001 0.00008 -0.00004 0.00003 1.86862 + A38 1.94307 -0.00000 -0.00002 0.00002 -0.00000 1.94307 + A39 1.93994 -0.00000 -0.00009 0.00009 -0.00000 1.93993 + A40 1.94258 -0.00000 0.00001 -0.00002 -0.00001 1.94257 + A41 1.88559 0.00000 0.00002 -0.00001 0.00001 1.88560 + A42 1.86433 0.00000 0.00004 -0.00004 0.00001 1.86433 + A43 1.88524 0.00000 0.00005 -0.00005 0.00000 1.88524 + D1 -0.03156 0.00000 0.00061 -0.00062 -0.00001 -0.03158 + D2 -3.12052 -0.00000 0.00071 -0.00073 -0.00002 -3.12055 + D3 3.08722 0.00000 0.00077 -0.00077 -0.00000 3.08722 + D4 -0.00174 -0.00000 0.00087 -0.00088 -0.00002 -0.00175 + D5 -1.03648 0.00000 -0.00162 0.00167 0.00004 -1.03643 + D6 -3.13951 -0.00000 -0.00157 0.00161 0.00004 -3.13948 + D7 1.04142 0.00000 -0.00158 0.00162 0.00004 1.04146 + D8 2.12724 -0.00000 -0.00178 0.00181 0.00004 2.12728 + D9 0.02421 -0.00000 -0.00173 0.00175 0.00003 0.02424 + D10 -2.07805 -0.00000 -0.00173 0.00177 0.00004 -2.07801 + D11 0.29333 -0.00000 0.00024 -0.00035 -0.00011 0.29322 + D12 2.76218 -0.00000 -0.00029 0.00006 -0.00023 2.76195 + D13 -2.89785 -0.00000 0.00015 -0.00025 -0.00010 -2.89795 + D14 -0.42900 0.00000 -0.00038 0.00016 -0.00022 -0.42922 + D15 2.66641 -0.00000 -0.00489 0.00504 0.00015 2.66656 + D16 0.56689 -0.00000 -0.00504 0.00519 0.00015 0.56704 + D17 -1.51232 -0.00000 -0.00450 0.00465 0.00014 -1.51218 + D18 0.14428 0.00000 -0.00415 0.00442 0.00027 0.14455 + D19 -1.95524 -0.00000 -0.00430 0.00456 0.00026 -1.95497 + D20 2.24874 0.00000 -0.00377 0.00402 0.00026 2.24900 + D21 -3.05686 0.00000 0.00335 -0.00341 -0.00006 -3.05692 + D22 1.10867 0.00000 0.00327 -0.00333 -0.00006 1.10861 + D23 -0.99367 0.00000 0.00341 -0.00347 -0.00006 -0.99373 + D24 -0.53265 -0.00000 0.00295 -0.00313 -0.00018 -0.53283 + D25 -2.65031 -0.00000 0.00287 -0.00305 -0.00018 -2.65048 + D26 1.53054 -0.00000 0.00301 -0.00319 -0.00018 1.53037 + D27 0.30146 0.00000 0.00366 -0.00391 -0.00024 0.30121 + D28 2.45570 -0.00000 0.00361 -0.00389 -0.00028 2.45542 + D29 -1.74245 -0.00000 0.00375 -0.00406 -0.00031 -1.74276 + D30 2.41379 0.00000 0.00349 -0.00374 -0.00025 2.41354 + D31 -1.71515 -0.00000 0.00343 -0.00373 -0.00029 -1.71544 + D32 0.36988 -0.00000 0.00358 -0.00389 -0.00031 0.36957 + D33 -1.80851 0.00000 0.00322 -0.00344 -0.00023 -1.80873 + D34 0.34574 -0.00000 0.00316 -0.00343 -0.00027 0.34547 + D35 2.43077 -0.00000 0.00330 -0.00359 -0.00029 2.43048 + D36 2.92411 0.00000 0.00592 -0.00602 -0.00010 2.92401 + D37 -0.24811 -0.00000 0.00616 -0.00634 -0.00018 -0.24830 + D38 -1.32288 0.00000 0.00634 -0.00645 -0.00011 -1.32299 + D39 1.78808 -0.00000 0.00657 -0.00677 -0.00019 1.78788 + D40 0.78636 0.00000 0.00640 -0.00649 -0.00009 0.78627 + D41 -2.38587 -0.00000 0.00664 -0.00681 -0.00017 -2.38604 + D42 -0.61493 -0.00000 -0.00204 0.00217 0.00013 -0.61480 + D43 -2.73351 -0.00000 -0.00194 0.00209 0.00015 -2.73336 + D44 1.42540 0.00000 -0.00187 0.00205 0.00018 1.42558 + D45 -2.75011 -0.00000 -0.00175 0.00190 0.00016 -2.74996 + D46 1.41450 0.00000 -0.00165 0.00183 0.00017 1.41467 + D47 -0.70977 0.00000 -0.00158 0.00178 0.00020 -0.70957 + D48 1.41287 -0.00000 -0.00190 0.00209 0.00018 1.41305 + D49 -0.70571 0.00000 -0.00181 0.00201 0.00020 -0.70551 + D50 -2.82998 0.00000 -0.00174 0.00197 0.00023 -2.82975 + D51 0.69501 0.00000 -0.00038 0.00040 0.00002 0.69502 + D52 2.76861 -0.00000 -0.00037 0.00036 -0.00002 2.76860 + D53 -1.37222 0.00000 -0.00037 0.00039 0.00002 -1.37221 + D54 2.81266 -0.00000 -0.00044 0.00042 -0.00002 2.81264 + D55 -1.39692 -0.00000 -0.00043 0.00038 -0.00005 -1.39697 + D56 0.74543 0.00000 -0.00043 0.00041 -0.00002 0.74541 + D57 -1.35413 -0.00000 -0.00034 0.00032 -0.00003 -1.35416 + D58 0.71947 -0.00000 -0.00033 0.00028 -0.00006 0.71941 + D59 2.86182 -0.00000 -0.00033 0.00031 -0.00002 2.86180 + D60 0.06795 0.00000 -0.00306 0.00318 0.00012 0.06807 + D61 -3.10387 -0.00000 -0.00284 0.00287 0.00004 -3.10383 + Item Value Threshold Converged? + Maximum Force 0.000006 0.000450 YES + RMS Force 0.000002 0.000300 YES + Maximum Displacement 0.000633 0.001800 YES + RMS Displacement 0.000159 0.001200 YES + Predicted change in Energy=-2.010551D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! + ! R2 R(2,3) 1.3341 -DE/DX = 0.0 ! + ! R3 R(2,21) 1.497 -DE/DX = 0.0 ! + ! R4 R(3,4) 1.3928 -DE/DX = 0.0 ! + ! R5 R(3,20) 1.0857 -DE/DX = 0.0 ! + ! R6 R(4,5) 1.4547 -DE/DX = 0.0 ! + ! R7 R(4,8) 1.4655 -DE/DX = 0.0 ! + ! R8 R(5,6) 1.5455 -DE/DX = 0.0 ! + ! R9 R(5,10) 1.0932 -DE/DX = 0.0 ! + ! R10 R(5,11) 1.5261 -DE/DX = 0.0 ! + ! R11 R(6,7) 1.5298 -DE/DX = 0.0 ! + ! R12 R(6,12) 1.0878 -DE/DX = 0.0 ! + ! R13 R(6,13) 1.0892 -DE/DX = 0.0 ! + ! R14 R(7,8) 1.5195 -DE/DX = 0.0 ! + ! R15 R(7,14) 1.0875 -DE/DX = 0.0 ! + ! R16 R(7,15) 1.0913 -DE/DX = 0.0 ! + ! R17 R(8,9) 1.0893 -DE/DX = 0.0 ! + ! R18 R(8,16) 1.0962 -DE/DX = 0.0 ! + ! R19 R(11,17) 1.2013 -DE/DX = 0.0 ! + ! R20 R(11,18) 1.3314 -DE/DX = 0.0 ! + ! R21 R(18,19) 0.9757 -DE/DX = 0.0 ! + ! R22 R(21,22) 1.0922 -DE/DX = 0.0 ! + ! R23 R(21,23) 1.0904 -DE/DX = 0.0 ! + ! R24 R(21,24) 1.0925 -DE/DX = 0.0 ! + ! A1 A(1,2,3) 120.0861 -DE/DX = 0.0 ! + ! A2 A(1,2,21) 116.88 -DE/DX = 0.0 ! + ! A3 A(3,2,21) 123.0218 -DE/DX = 0.0 ! + ! A4 A(2,3,4) 126.5658 -DE/DX = 0.0 ! + ! A5 A(2,3,20) 120.0756 -DE/DX = 0.0 ! + ! A6 A(4,3,20) 113.2985 -DE/DX = 0.0 ! + ! A7 A(3,4,5) 119.5826 -DE/DX = 0.0 ! + ! A8 A(3,4,8) 119.2852 -DE/DX = 0.0 ! + ! A9 A(5,4,8) 110.5942 -DE/DX = 0.0 ! + ! A10 A(4,5,6) 104.7099 -DE/DX = 0.0 ! + ! A11 A(4,5,10) 112.0259 -DE/DX = 0.0 ! + ! A12 A(4,5,11) 111.7529 -DE/DX = 0.0 ! + ! A13 A(6,5,10) 110.9197 -DE/DX = 0.0 ! + ! A14 A(6,5,11) 111.2767 -DE/DX = 0.0 ! + ! A15 A(10,5,11) 106.2688 -DE/DX = 0.0 ! + ! A16 A(5,6,7) 103.8789 -DE/DX = 0.0 ! + ! A17 A(5,6,12) 112.2008 -DE/DX = 0.0 ! + ! A18 A(5,6,13) 108.6902 -DE/DX = 0.0 ! + ! A19 A(7,6,12) 113.862 -DE/DX = 0.0 ! + ! A20 A(7,6,13) 110.0088 -DE/DX = 0.0 ! + ! A21 A(12,6,13) 108.0776 -DE/DX = 0.0 ! + ! A22 A(6,7,8) 102.3017 -DE/DX = 0.0 ! + ! A23 A(6,7,14) 112.7023 -DE/DX = 0.0 ! + ! A24 A(6,7,15) 110.5356 -DE/DX = 0.0 ! + ! A25 A(8,7,14) 112.7794 -DE/DX = 0.0 ! + ! A26 A(8,7,15) 109.8316 -DE/DX = 0.0 ! + ! A27 A(14,7,15) 108.5856 -DE/DX = 0.0 ! + ! A28 A(4,8,7) 102.2442 -DE/DX = 0.0 ! + ! A29 A(4,8,9) 110.1953 -DE/DX = 0.0 ! + ! A30 A(4,8,16) 111.0991 -DE/DX = 0.0 ! + ! A31 A(7,8,9) 113.811 -DE/DX = 0.0 ! + ! A32 A(7,8,16) 110.7732 -DE/DX = 0.0 ! + ! A33 A(9,8,16) 108.6348 -DE/DX = 0.0 ! + ! A34 A(5,11,17) 122.8082 -DE/DX = 0.0 ! + ! A35 A(5,11,18) 115.5724 -DE/DX = 0.0 ! + ! A36 A(17,11,18) 121.5954 -DE/DX = 0.0 ! + ! A37 A(11,18,19) 107.0623 -DE/DX = 0.0 ! + ! A38 A(2,21,22) 111.3297 -DE/DX = 0.0 ! + ! A39 A(2,21,23) 111.1503 -DE/DX = 0.0 ! + ! A40 A(2,21,24) 111.3017 -DE/DX = 0.0 ! + ! A41 A(22,21,23) 108.0364 -DE/DX = 0.0 ! + ! A42 A(22,21,24) 106.8182 -DE/DX = 0.0 ! + ! A43 A(23,21,24) 108.0161 -DE/DX = 0.0 ! + ! D1 D(1,2,3,4) -1.8085 -DE/DX = 0.0 ! + ! D2 D(1,2,3,20) -178.7927 -DE/DX = 0.0 ! + ! D3 D(21,2,3,4) 176.8847 -DE/DX = 0.0 ! + ! D4 D(21,2,3,20) -0.0995 -DE/DX = 0.0 ! + ! D5 D(1,2,21,22) -59.3858 -DE/DX = 0.0 ! + ! D6 D(1,2,21,23) -179.8808 -DE/DX = 0.0 ! + ! D7 D(1,2,21,24) 59.6689 -DE/DX = 0.0 ! + ! D8 D(3,2,21,22) 121.882 -DE/DX = 0.0 ! + ! D9 D(3,2,21,23) 1.3869 -DE/DX = 0.0 ! + ! D10 D(3,2,21,24) -119.0633 -DE/DX = 0.0 ! + ! D11 D(2,3,4,5) 16.8068 -DE/DX = 0.0 ! + ! D12 D(2,3,4,8) 158.2613 -DE/DX = 0.0 ! + ! D13 D(20,3,4,5) -166.0345 -DE/DX = 0.0 ! + ! D14 D(20,3,4,8) -24.58 -DE/DX = 0.0 ! + ! D15 D(3,4,5,6) 152.774 -DE/DX = 0.0 ! + ! D16 D(3,4,5,10) 32.4804 -DE/DX = 0.0 ! + ! D17 D(3,4,5,11) -86.6496 -DE/DX = 0.0 ! + ! D18 D(8,4,5,6) 8.2669 -DE/DX = 0.0 ! + ! D19 D(8,4,5,10) -112.0267 -DE/DX = 0.0 ! + ! D20 D(8,4,5,11) 128.8432 -DE/DX = 0.0 ! + ! D21 D(3,4,8,7) -175.1453 -DE/DX = 0.0 ! + ! D22 D(3,4,8,9) 63.5221 -DE/DX = 0.0 ! + ! D23 D(3,4,8,16) -56.933 -DE/DX = 0.0 ! + ! D24 D(5,4,8,7) -30.5187 -DE/DX = 0.0 ! + ! D25 D(5,4,8,9) -151.8513 -DE/DX = 0.0 ! + ! D26 D(5,4,8,16) 87.6936 -DE/DX = 0.0 ! + ! D27 D(4,5,6,7) 17.2723 -DE/DX = 0.0 ! + ! D28 D(4,5,6,12) 140.7014 -DE/DX = 0.0 ! + ! D29 D(4,5,6,13) -99.8352 -DE/DX = 0.0 ! + ! D30 D(10,5,6,7) 138.2999 -DE/DX = 0.0 ! + ! D31 D(10,5,6,12) -98.271 -DE/DX = 0.0 ! + ! D32 D(10,5,6,13) 21.1924 -DE/DX = 0.0 ! + ! D33 D(11,5,6,7) -103.6198 -DE/DX = 0.0 ! + ! D34 D(11,5,6,12) 19.8093 -DE/DX = 0.0 ! + ! D35 D(11,5,6,13) 139.2727 -DE/DX = 0.0 ! + ! D36 D(4,5,11,17) 167.5394 -DE/DX = 0.0 ! + ! D37 D(4,5,11,18) -14.2159 -DE/DX = 0.0 ! + ! D38 D(6,5,11,17) -75.7955 -DE/DX = 0.0 ! + ! D39 D(6,5,11,18) 102.4492 -DE/DX = 0.0 ! + ! D40 D(10,5,11,17) 45.0552 -DE/DX = 0.0 ! + ! D41 D(10,5,11,18) -136.7 -DE/DX = 0.0 ! + ! D42 D(5,6,7,8) -35.2331 -DE/DX = 0.0 ! + ! D43 D(5,6,7,14) -156.6187 -DE/DX = 0.0 ! + ! D44 D(5,6,7,15) 81.6696 -DE/DX = 0.0 ! + ! D45 D(12,6,7,8) -157.5698 -DE/DX = 0.0 ! + ! D46 D(12,6,7,14) 81.0446 -DE/DX = 0.0 ! + ! D47 D(12,6,7,15) -40.6671 -DE/DX = 0.0 ! + ! D48 D(13,6,7,8) 80.9515 -DE/DX = 0.0 ! + ! D49 D(13,6,7,14) -40.434 -DE/DX = 0.0 ! + ! D50 D(13,6,7,15) -162.1458 -DE/DX = 0.0 ! + ! D51 D(6,7,8,4) 39.821 -DE/DX = 0.0 ! + ! D52 D(6,7,8,9) 158.6298 -DE/DX = 0.0 ! + ! D53 D(6,7,8,16) -78.6226 -DE/DX = 0.0 ! + ! D54 D(14,7,8,4) 161.1535 -DE/DX = 0.0 ! + ! D55 D(14,7,8,9) -80.0377 -DE/DX = 0.0 ! + ! D56 D(14,7,8,16) 42.7099 -DE/DX = 0.0 ! + ! D57 D(15,7,8,4) -77.5862 -DE/DX = 0.0 ! + ! D58 D(15,7,8,9) 41.2226 -DE/DX = 0.0 ! + ! D59 D(15,7,8,16) 163.9702 -DE/DX = 0.0 ! + ! D60 D(5,11,18,19) 3.8935 -DE/DX = 0.0 ! + ! D61 D(17,11,18,19) -177.8385 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.243978 2.254850 -0.163990 + 2 6 0 0.740031 1.956406 -0.511771 + 3 6 0 1.098789 0.671840 -0.481716 + 4 7 0 0.337596 -0.391233 -0.001835 + 5 6 0 -1.094597 -0.220946 0.187984 + 6 6 0 -1.683454 -1.640628 0.026110 + 7 6 0 -0.472585 -2.561016 0.190000 + 8 6 0 0.639235 -1.751460 -0.456140 + 9 1 0 1.638634 -2.042235 -0.134973 + 10 1 0 -1.526308 0.466504 -0.544162 + 11 6 0 -1.417975 0.359369 1.561884 + 12 1 0 -2.484433 -1.836708 0.735478 + 13 1 0 -2.091286 -1.736781 -0.979219 + 14 1 0 -0.615687 -3.530778 -0.280995 + 15 1 0 -0.250651 -2.717081 1.247017 + 16 1 0 0.587759 -1.823083 -1.548758 + 17 8 0 -2.504516 0.782963 1.850228 + 18 8 0 -0.421886 0.335157 2.444898 + 19 1 0 0.362975 -0.013302 1.981626 + 20 1 0 2.090003 0.375927 -0.811234 + 21 6 0 1.650182 3.046748 -0.984727 + 22 1 0 1.210486 3.597168 -1.819350 + 23 1 0 2.608766 2.644167 -1.313419 + 24 1 0 1.842900 3.774254 -0.192837 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085492 0.000000 + 3 C 2.099975 1.334062 0.000000 + 4 N 2.714089 2.435856 1.392776 0.000000 + 5 C 2.641402 2.931958 2.460997 1.454718 0.000000 + 6 C 4.157280 4.370497 3.653254 2.376217 1.545462 + 7 C 4.834267 4.729696 3.656744 2.324038 2.421328 + 8 C 4.112899 3.709653 2.466622 1.465468 2.400738 + 9 H 4.691483 4.115653 2.788883 2.106238 3.300295 + 10 H 2.233178 2.712406 2.633855 2.122255 1.093160 + 11 C 2.819532 3.392279 3.256998 2.467924 1.526087 + 12 H 4.750740 5.132301 4.540248 3.255284 2.200473 + 13 H 4.473284 4.677017 4.028094 2.943679 2.157199 + 14 H 5.798737 5.656891 4.543315 3.292936 3.377023 + 15 H 5.168277 5.090802 4.036618 2.704669 2.839804 + 16 H 4.386218 3.922125 2.761226 2.122674 2.900592 + 17 O 3.366535 4.181279 4.293497 3.589773 2.399742 + 18 O 3.243944 3.566566 3.315250 2.662886 2.419805 + 19 H 3.180657 3.199836 2.660620 2.019305 2.320514 + 20 H 3.065411 2.100004 1.085657 2.077159 3.390630 + 21 C 2.211007 1.496967 2.489427 3.809025 4.425708 + 22 H 2.580213 2.150161 3.218585 4.469076 4.890889 + 23 H 3.100145 2.146585 2.619510 4.011498 4.917111 + 24 H 2.581565 2.150026 3.203456 4.433250 4.973484 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529764 0.000000 + 8 C 2.374812 1.519547 0.000000 + 9 H 3.350150 2.198178 1.089264 0.000000 + 10 H 2.188586 3.288648 3.101079 4.059318 0.000000 + 11 C 2.535560 3.362213 3.572133 4.241449 2.111550 + 12 H 1.087758 2.206740 3.344327 4.218958 2.803617 + 13 H 1.089156 2.160239 2.780212 3.836452 2.315802 + 14 H 2.192512 1.087545 2.184372 2.705374 4.108132 + 15 H 2.168476 1.091282 2.150596 2.436126 3.869216 + 16 H 2.769821 2.166138 1.096172 1.775149 3.274248 + 17 O 3.142505 4.250564 4.650355 5.393372 2.605790 + 18 O 3.368355 3.670825 3.727730 4.068596 3.189276 + 19 H 3.264981 3.224737 3.006695 3.197478 3.190487 + 20 H 4.359657 4.024296 2.599345 2.551190 3.627290 + 21 C 5.840070 6.110086 4.931959 5.159454 4.116047 + 22 H 6.262198 6.692791 5.549098 5.901128 4.349391 + 23 H 6.211034 6.232890 4.892393 4.928717 4.736328 + 24 H 6.465606 6.756011 5.661418 5.820363 4.734575 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.577409 0.000000 + 13 H 3.362201 1.762026 0.000000 + 14 H 4.378712 2.719430 2.425559 0.000000 + 15 H 3.305500 2.454896 3.050419 1.769231 0.000000 + 16 H 4.296761 3.828352 2.740275 2.443712 3.052625 + 17 O 1.201310 2.847060 3.811252 5.168960 4.206433 + 18 O 1.331350 3.448654 4.336405 4.734291 3.283351 + 19 H 1.867311 3.603530 4.214307 4.295332 2.868206 + 20 H 4.235312 5.311641 4.687743 4.781658 4.391099 + 21 C 4.808412 6.625881 6.072954 6.992372 6.466496 + 22 H 5.368882 7.050290 6.329181 7.517251 7.169886 + 23 H 5.449982 7.086388 6.433885 7.042226 6.593563 + 24 H 5.037241 7.146361 6.816724 7.708173 6.970908 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.282683 0.000000 + 18 O 4.650448 2.211676 0.000000 + 19 H 3.973593 2.978894 0.975732 0.000000 + 20 H 2.763389 5.325285 4.112621 3.306689 0.000000 + 21 C 5.016187 5.515724 4.838236 4.451973 2.712348 + 22 H 5.462612 5.931846 5.611522 5.310480 3.488014 + 23 H 4.908785 6.294314 5.351759 4.791976 2.380382 + 24 H 5.894411 5.658796 4.890224 4.611296 3.462961 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092195 0.000000 + 23 H 1.090409 1.766172 0.000000 + 24 H 1.092472 1.754096 1.766168 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.885422 0.998747 -0.722912 + 2 6 0 2.282425 0.086377 -0.289020 + 3 6 0 1.452852 -0.847574 0.179238 + 4 7 0 0.062106 -0.780482 0.213110 + 5 6 0 -0.629811 0.200250 -0.608851 + 6 6 0 -2.018078 -0.423039 -0.878438 + 7 6 0 -2.142263 -1.516076 0.184589 + 8 6 0 -0.713550 -2.020925 0.298294 + 9 1 0 -0.501525 -2.533378 1.235809 + 10 1 0 -0.101352 0.396148 -1.545522 + 11 6 0 -0.755106 1.545499 0.100758 + 12 1 0 -2.814586 0.316958 -0.843840 + 13 1 0 -2.013601 -0.868550 -1.872299 + 14 1 0 -2.843917 -2.297784 -0.097136 + 15 1 0 -2.461028 -1.089321 1.137041 + 16 1 0 -0.472196 -2.695030 -0.531721 + 17 8 0 -1.090772 2.550884 -0.464642 + 18 8 0 -0.501953 1.531583 1.407744 + 19 1 0 -0.217028 0.626359 1.634545 + 20 1 0 1.850284 -1.751278 0.630923 + 21 6 0 3.772677 -0.040004 -0.225099 + 22 1 0 4.219269 0.017223 -1.220172 + 23 1 0 4.068172 -0.988909 0.223514 + 24 1 0 4.214270 0.765401 0.366351 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.3988625 0.9051636 0.6451764 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.66568 -19.61150 -14.76734 -10.66937 -10.58446 + Alpha occ. eigenvalues -- -10.56755 -10.56518 -10.54343 -10.53712 -10.52557 + Alpha occ. eigenvalues -- -10.52311 -1.23312 -1.14288 -1.07099 -0.91324 + Alpha occ. eigenvalues -- -0.86011 -0.85155 -0.76869 -0.71772 -0.68924 + Alpha occ. eigenvalues -- -0.67988 -0.65176 -0.60687 -0.59130 -0.55186 + Alpha occ. eigenvalues -- -0.53951 -0.53164 -0.51356 -0.48932 -0.48091 + Alpha occ. eigenvalues -- -0.47329 -0.46367 -0.45871 -0.43249 -0.41894 + Alpha occ. eigenvalues -- -0.41609 -0.40890 -0.39803 -0.39015 -0.37900 + Alpha occ. eigenvalues -- -0.34683 -0.25950 + Alpha virt. eigenvalues -- 0.04611 0.05877 0.06679 0.09271 0.09649 + Alpha virt. eigenvalues -- 0.10048 0.11483 0.12146 0.13055 0.14544 + Alpha virt. eigenvalues -- 0.15016 0.15483 0.16290 0.16745 0.17481 + Alpha virt. eigenvalues -- 0.17927 0.19372 0.19417 0.20817 0.21672 + Alpha virt. eigenvalues -- 0.23295 0.23549 0.24210 0.25032 0.25607 + Alpha virt. eigenvalues -- 0.27088 0.27666 0.29399 0.30431 0.30463 + Alpha virt. eigenvalues -- 0.31184 0.32313 0.32547 0.34356 0.35367 + Alpha virt. eigenvalues -- 0.36775 0.37278 0.37567 0.39823 0.40699 + Alpha virt. eigenvalues -- 0.41800 0.42167 0.42681 0.43496 0.43977 + Alpha virt. eigenvalues -- 0.45074 0.45519 0.45654 0.46270 0.46761 + Alpha virt. eigenvalues -- 0.47577 0.47693 0.48426 0.49248 0.49323 + Alpha virt. eigenvalues -- 0.50040 0.50946 0.51471 0.52360 0.53249 + Alpha virt. eigenvalues -- 0.53803 0.54615 0.55411 0.56923 0.57405 + Alpha virt. eigenvalues -- 0.58638 0.60900 0.61910 0.62031 0.62957 + Alpha virt. eigenvalues -- 0.64827 0.66194 0.66932 0.68044 0.68759 + Alpha virt. eigenvalues -- 0.70511 0.70764 0.73703 0.74420 0.75622 + Alpha virt. eigenvalues -- 0.77438 0.77813 0.80422 0.82852 0.83652 + Alpha virt. eigenvalues -- 0.84962 0.85570 0.86538 0.86964 0.88861 + Alpha virt. eigenvalues -- 0.89385 0.90097 0.91247 0.92334 0.93161 + Alpha virt. eigenvalues -- 0.94283 0.96041 0.97054 0.98597 0.99263 + Alpha virt. eigenvalues -- 1.00277 1.01432 1.02940 1.03851 1.04235 + Alpha virt. eigenvalues -- 1.04890 1.05690 1.07535 1.08402 1.09281 + Alpha virt. eigenvalues -- 1.10553 1.12025 1.13043 1.13869 1.14903 + Alpha virt. eigenvalues -- 1.16573 1.16833 1.17184 1.18441 1.19772 + Alpha virt. eigenvalues -- 1.20546 1.20896 1.22430 1.23113 1.24083 + Alpha virt. eigenvalues -- 1.25153 1.27067 1.28700 1.28816 1.30357 + Alpha virt. eigenvalues -- 1.31571 1.32809 1.34746 1.35294 1.37024 + Alpha virt. eigenvalues -- 1.38032 1.38294 1.40830 1.42014 1.44126 + Alpha virt. eigenvalues -- 1.44758 1.45976 1.47047 1.47736 1.48276 + Alpha virt. eigenvalues -- 1.50393 1.50975 1.51488 1.52055 1.53533 + Alpha virt. eigenvalues -- 1.53732 1.55667 1.56345 1.57139 1.57927 + Alpha virt. eigenvalues -- 1.59649 1.61208 1.61971 1.63254 1.63963 + Alpha virt. eigenvalues -- 1.64669 1.66786 1.67409 1.69653 1.70643 + Alpha virt. eigenvalues -- 1.71249 1.73091 1.75055 1.75551 1.77549 + Alpha virt. eigenvalues -- 1.80138 1.80684 1.82756 1.83734 1.85035 + Alpha virt. eigenvalues -- 1.86700 1.87473 1.91741 1.92722 1.93479 + Alpha virt. eigenvalues -- 1.97160 1.97740 2.00577 2.05078 2.05987 + Alpha virt. eigenvalues -- 2.08848 2.09968 2.11105 2.13919 2.16345 + Alpha virt. eigenvalues -- 2.17089 2.20504 2.22778 2.23374 2.23815 + Alpha virt. eigenvalues -- 2.26618 2.27573 2.30354 2.31891 2.33984 + Alpha virt. eigenvalues -- 2.38157 2.40658 2.43669 2.47226 2.48883 + Alpha virt. eigenvalues -- 2.51823 2.52646 2.54380 2.55155 2.56004 + Alpha virt. eigenvalues -- 2.58951 2.60327 2.61133 2.61798 2.63162 + Alpha virt. eigenvalues -- 2.63996 2.64891 2.67636 2.69185 2.71471 + Alpha virt. eigenvalues -- 2.72335 2.72815 2.74115 2.74711 2.75248 + Alpha virt. eigenvalues -- 2.77486 2.77885 2.79677 2.81554 2.83596 + Alpha virt. eigenvalues -- 2.83658 2.84651 2.87445 2.88235 2.90236 + Alpha virt. eigenvalues -- 2.90715 2.92114 2.93097 2.94125 2.94426 + Alpha virt. eigenvalues -- 2.95898 2.96608 2.97735 2.99506 3.00919 + Alpha virt. eigenvalues -- 3.02126 3.02398 3.03172 3.04320 3.05195 + Alpha virt. eigenvalues -- 3.06076 3.06887 3.09070 3.09384 3.09902 + Alpha virt. eigenvalues -- 3.12792 3.13039 3.14183 3.16016 3.16963 + Alpha virt. eigenvalues -- 3.18120 3.19065 3.20169 3.20788 3.21153 + Alpha virt. eigenvalues -- 3.22365 3.23202 3.24507 3.24587 3.26386 + Alpha virt. eigenvalues -- 3.26891 3.28240 3.29839 3.30506 3.31711 + Alpha virt. eigenvalues -- 3.31953 3.33138 3.34225 3.35147 3.37056 + Alpha virt. eigenvalues -- 3.37284 3.39787 3.39844 3.40614 3.41749 + Alpha virt. eigenvalues -- 3.43233 3.44943 3.46905 3.48185 3.50897 + Alpha virt. eigenvalues -- 3.51739 3.52339 3.52765 3.53549 3.54067 + Alpha virt. eigenvalues -- 3.55377 3.56719 3.57177 3.58144 3.58805 + Alpha virt. eigenvalues -- 3.60862 3.61618 3.62054 3.62147 3.64246 + Alpha virt. eigenvalues -- 3.65439 3.66679 3.68384 3.69665 3.70947 + Alpha virt. eigenvalues -- 3.71435 3.73384 3.75325 3.75854 3.76270 + Alpha virt. eigenvalues -- 3.78619 3.80271 3.80884 3.82183 3.83059 + Alpha virt. eigenvalues -- 3.84107 3.84876 3.86151 3.87653 3.88179 + Alpha virt. eigenvalues -- 3.88970 3.90078 3.91657 3.92656 3.93618 + Alpha virt. eigenvalues -- 3.94672 3.97306 3.98836 3.99331 4.00238 + Alpha virt. eigenvalues -- 4.01161 4.02027 4.03391 4.04489 4.06151 + Alpha virt. eigenvalues -- 4.06793 4.08156 4.08413 4.09215 4.10017 + Alpha virt. eigenvalues -- 4.11225 4.13011 4.13204 4.15203 4.16294 + Alpha virt. eigenvalues -- 4.17587 4.18508 4.19829 4.20751 4.22375 + Alpha virt. eigenvalues -- 4.22865 4.24522 4.26361 4.28196 4.28900 + Alpha virt. eigenvalues -- 4.30785 4.32204 4.33937 4.35621 4.36332 + Alpha virt. eigenvalues -- 4.38589 4.40183 4.41046 4.42163 4.42498 + Alpha virt. eigenvalues -- 4.44358 4.46810 4.48261 4.50064 4.52485 + Alpha virt. eigenvalues -- 4.56575 4.58617 4.59383 4.60199 4.63022 + Alpha virt. eigenvalues -- 4.64334 4.65749 4.66362 4.67950 4.68749 + Alpha virt. eigenvalues -- 4.69046 4.74228 4.74774 4.75292 4.76852 + Alpha virt. eigenvalues -- 4.80270 4.81296 4.83726 4.84151 4.86553 + Alpha virt. eigenvalues -- 4.87715 4.88127 4.90159 4.91696 4.93919 + Alpha virt. eigenvalues -- 4.95475 4.95672 4.98544 5.00659 5.02375 + Alpha virt. eigenvalues -- 5.05819 5.09661 5.12601 5.14732 5.16352 + Alpha virt. eigenvalues -- 5.18113 5.20667 5.21205 5.22249 5.22638 + Alpha virt. eigenvalues -- 5.24270 5.24595 5.27617 5.28793 5.31319 + Alpha virt. eigenvalues -- 5.31574 5.32942 5.33578 5.34201 5.36400 + Alpha virt. eigenvalues -- 5.39107 5.40432 5.42731 5.44248 5.46844 + Alpha virt. eigenvalues -- 5.47408 5.49237 5.52001 5.55326 5.56429 + Alpha virt. eigenvalues -- 5.57381 5.58827 5.59743 5.60793 5.62637 + Alpha virt. eigenvalues -- 5.64082 5.64782 5.65866 5.69582 5.73205 + Alpha virt. eigenvalues -- 5.76115 5.78278 5.82879 5.91053 5.93959 + Alpha virt. eigenvalues -- 5.98046 6.00020 6.05735 6.23059 6.26260 + Alpha virt. eigenvalues -- 6.34570 6.38704 6.46272 6.51226 6.60992 + Alpha virt. eigenvalues -- 6.62838 6.76112 6.77552 6.84358 6.87961 + Alpha virt. eigenvalues -- 7.01223 7.09124 7.15899 7.38186 7.52525 + Alpha virt. eigenvalues -- 23.03202 23.16970 23.48016 23.54767 23.56141 + Alpha virt. eigenvalues -- 23.58473 23.61561 23.71965 33.28269 44.11505 + Alpha virt. eigenvalues -- 44.15741 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 H 0.519707 0.425667 -0.047649 -0.005963 0.012426 0.000715 + 2 C 0.425667 5.166669 0.549980 -0.069360 -0.012521 0.000016 + 3 C -0.047649 0.549980 4.967839 0.318781 -0.076037 0.007447 + 4 N -0.005963 -0.069360 0.318781 6.967014 0.012626 -0.044685 + 5 C 0.012426 -0.012521 -0.076037 0.012626 5.823152 0.195870 + 6 C 0.000715 0.000016 0.007447 -0.044685 0.195870 5.166478 + 7 C 0.000107 0.000865 0.007080 -0.046969 -0.012401 0.175385 + 8 C -0.000550 -0.006678 -0.063018 0.218956 -0.056685 -0.015649 + 9 H -0.000030 -0.001608 -0.008174 -0.035890 0.007680 0.008447 + 10 H -0.004013 0.012136 -0.011112 -0.024682 0.424746 -0.032778 + 11 C -0.002712 -0.006001 0.020892 -0.026201 0.166315 -0.023636 + 12 H -0.000032 0.000058 -0.000515 0.003172 -0.037363 0.434294 + 13 H -0.000011 0.000166 0.000498 0.002704 -0.053250 0.455756 + 14 H 0.000008 0.000047 -0.000418 0.006069 0.008512 -0.040054 + 15 H 0.000015 0.000099 -0.000104 0.002679 0.014265 -0.060773 + 16 H 0.000090 0.007414 -0.002629 -0.039475 -0.008414 -0.011041 + 17 O 0.003187 -0.001999 -0.000785 0.009857 -0.122359 -0.008420 + 18 O -0.003444 0.005914 0.000962 -0.009188 -0.141870 -0.006990 + 19 H 0.000268 -0.002509 -0.007703 0.047462 -0.008819 -0.000563 + 20 H 0.002928 -0.034017 0.424198 -0.027578 0.009961 -0.000531 + 21 C -0.022083 0.272469 -0.058608 0.005718 -0.002540 -0.000035 + 22 H -0.003242 -0.051535 0.003387 -0.000063 0.000145 0.000010 + 23 H 0.004100 -0.063163 0.005914 0.000420 0.000235 0.000001 + 24 H -0.001363 -0.039429 -0.010304 0.000004 -0.000235 -0.000006 + 7 8 9 10 11 12 + 1 H 0.000107 -0.000550 -0.000030 -0.004013 -0.002712 -0.000032 + 2 C 0.000865 -0.006678 -0.001608 0.012136 -0.006001 0.000058 + 3 C 0.007080 -0.063018 -0.008174 -0.011112 0.020892 -0.000515 + 4 N -0.046969 0.218956 -0.035890 -0.024682 -0.026201 0.003172 + 5 C -0.012401 -0.056685 0.007680 0.424746 0.166315 -0.037363 + 6 C 0.175385 -0.015649 0.008447 -0.032778 -0.023636 0.434294 + 7 C 5.146131 0.220033 -0.024275 0.014209 -0.003270 -0.038228 + 8 C 0.220033 5.084220 0.433220 -0.008976 0.006406 0.009267 + 9 H -0.024275 0.433220 0.520525 -0.000640 0.001260 -0.000141 + 10 H 0.014209 -0.008976 -0.000640 0.518534 -0.060375 0.003054 + 11 C -0.003270 0.006406 0.001260 -0.060375 4.513898 -0.000438 + 12 H -0.038228 0.009267 -0.000141 0.003054 -0.000438 0.503666 + 13 H -0.045034 -0.001106 -0.000346 -0.011461 0.000790 -0.014499 + 14 H 0.444173 -0.041166 -0.000071 0.000058 0.000077 -0.001514 + 15 H 0.449694 -0.049736 -0.008375 0.000231 -0.003586 -0.003619 + 16 H -0.033944 0.413457 -0.033903 0.005182 -0.002309 -0.000344 + 17 O 0.002136 -0.000716 0.000005 0.008329 0.733991 0.006216 + 18 O 0.007150 -0.001411 0.000236 0.006643 0.368289 0.000850 + 19 H 0.000502 -0.004860 -0.001826 0.002867 -0.049259 -0.000121 + 20 H 0.001053 -0.004239 0.001975 -0.000400 0.000220 0.000026 + 21 C 0.000050 -0.000042 -0.000001 0.000138 0.000293 0.000002 + 22 H -0.000011 0.000159 0.000008 -0.000392 0.000145 0.000000 + 23 H 0.000007 0.000080 0.000000 -0.000041 -0.000022 -0.000000 + 24 H 0.000005 -0.000109 -0.000012 0.000241 -0.000294 -0.000000 + 13 14 15 16 17 18 + 1 H -0.000011 0.000008 0.000015 0.000090 0.003187 -0.003444 + 2 C 0.000166 0.000047 0.000099 0.007414 -0.001999 0.005914 + 3 C 0.000498 -0.000418 -0.000104 -0.002629 -0.000785 0.000962 + 4 N 0.002704 0.006069 0.002679 -0.039475 0.009857 -0.009188 + 5 C -0.053250 0.008512 0.014265 -0.008414 -0.122359 -0.141870 + 6 C 0.455756 -0.040054 -0.060773 -0.011041 -0.008420 -0.006990 + 7 C -0.045034 0.444173 0.449694 -0.033944 0.002136 0.007150 + 8 C -0.001106 -0.041166 -0.049736 0.413457 -0.000716 -0.001411 + 9 H -0.000346 -0.000071 -0.008375 -0.033903 0.000005 0.000236 + 10 H -0.011461 0.000058 0.000231 0.005182 0.008329 0.006643 + 11 C 0.000790 0.000077 -0.003586 -0.002309 0.733991 0.368289 + 12 H -0.014499 -0.001514 -0.003619 -0.000344 0.006216 0.000850 + 13 H 0.528293 -0.005736 0.004982 0.001448 -0.000968 -0.000444 + 14 H -0.005736 0.514559 -0.012293 -0.002802 -0.000018 0.000143 + 15 H 0.004982 -0.012293 0.530499 0.006253 -0.000148 0.000531 + 16 H 0.001448 -0.002802 0.006253 0.564962 0.000034 -0.000082 + 17 O -0.000968 -0.000018 -0.000148 0.000034 7.826823 -0.094850 + 18 O -0.000444 0.000143 0.000531 -0.000082 -0.094850 7.858123 + 19 H -0.000008 0.000111 0.001001 0.001007 0.006409 0.322331 + 20 H -0.000004 -0.000029 -0.000083 -0.002935 0.000007 0.000053 + 21 C -0.000006 -0.000001 -0.000002 -0.000101 -0.000043 0.000339 + 22 H -0.000001 0.000000 -0.000000 -0.000057 -0.000001 -0.000009 + 23 H 0.000000 -0.000000 0.000000 0.000010 0.000001 -0.000006 + 24 H 0.000000 0.000000 0.000000 0.000026 -0.000000 0.000055 + 19 20 21 22 23 24 + 1 H 0.000268 0.002928 -0.022083 -0.003242 0.004100 -0.001363 + 2 C -0.002509 -0.034017 0.272469 -0.051535 -0.063163 -0.039429 + 3 C -0.007703 0.424198 -0.058608 0.003387 0.005914 -0.010304 + 4 N 0.047462 -0.027578 0.005718 -0.000063 0.000420 0.000004 + 5 C -0.008819 0.009961 -0.002540 0.000145 0.000235 -0.000235 + 6 C -0.000563 -0.000531 -0.000035 0.000010 0.000001 -0.000006 + 7 C 0.000502 0.001053 0.000050 -0.000011 0.000007 0.000005 + 8 C -0.004860 -0.004239 -0.000042 0.000159 0.000080 -0.000109 + 9 H -0.001826 0.001975 -0.000001 0.000008 0.000000 -0.000012 + 10 H 0.002867 -0.000400 0.000138 -0.000392 -0.000041 0.000241 + 11 C -0.049259 0.000220 0.000293 0.000145 -0.000022 -0.000294 + 12 H -0.000121 0.000026 0.000002 0.000000 -0.000000 -0.000000 + 13 H -0.000008 -0.000004 -0.000006 -0.000001 0.000000 0.000000 + 14 H 0.000111 -0.000029 -0.000001 0.000000 -0.000000 0.000000 + 15 H 0.001001 -0.000083 -0.000002 -0.000000 0.000000 0.000000 + 16 H 0.001007 -0.002935 -0.000101 -0.000057 0.000010 0.000026 + 17 O 0.006409 0.000007 -0.000043 -0.000001 0.000001 -0.000000 + 18 O 0.322331 0.000053 0.000339 -0.000009 -0.000006 0.000055 + 19 H 0.410511 -0.000376 0.000052 -0.000037 0.000011 0.000158 + 20 H -0.000376 0.508044 -0.004063 0.000486 0.001804 -0.000314 + 21 C 0.000052 -0.004063 4.896531 0.420510 0.434575 0.416785 + 22 H -0.000037 0.000486 0.420510 0.567902 -0.027539 -0.034536 + 23 H 0.000011 0.001804 0.434575 -0.027539 0.569670 -0.025295 + 24 H 0.000158 -0.000314 0.416785 -0.034536 -0.025295 0.569032 + Mulliken charges: + 1 + 1 H 0.121875 + 2 C -0.152681 + 3 C -0.019920 + 4 N -0.265409 + 5 C -0.143438 + 6 C -0.199258 + 7 C -0.264447 + 8 C -0.130856 + 9 H 0.141936 + 10 H 0.158500 + 11 C 0.365526 + 12 H 0.136210 + 13 H 0.138235 + 14 H 0.130346 + 15 H 0.128471 + 16 H 0.138153 + 17 O -0.366688 + 18 O -0.313326 + 19 H 0.283391 + 20 H 0.123817 + 21 C -0.359935 + 22 H 0.124672 + 23 H 0.099237 + 24 H 0.125590 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 C -0.030806 + 3 C 0.103897 + 4 N -0.265409 + 5 C 0.015061 + 6 C 0.075187 + 7 C -0.005630 + 8 C 0.149233 + 11 C 0.365526 + 17 O -0.366688 + 18 O -0.029935 + 21 C -0.010436 + Electronic spatial extent (au): = 1902.7036 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.2878 Y= -6.4395 Z= 0.1434 Tot= 6.4475 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -63.4388 YY= -77.3942 ZZ= -66.9174 + XY= 7.1883 XZ= 0.4442 YZ= -1.4316 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 5.8113 YY= -8.1441 ZZ= 2.3327 + XY= 7.1883 XZ= 0.4442 YZ= -1.4316 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -7.8725 YYY= -40.6159 ZZZ= 4.4916 XYY= 12.1427 + XXY= -5.7166 XXZ= 0.9888 XZZ= -3.5589 YZZ= -4.3155 + YYZ= 5.0594 XYZ= -5.1700 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1444.3091 YYYY= -893.4750 ZZZZ= -242.9651 XXXY= 5.3701 + XXXZ= 1.3455 YYYX= 41.7117 YYYZ= 6.0035 ZZZX= 0.8153 + ZZZY= -2.8418 XXYY= -383.0636 XXZZ= -290.5337 YYZZ= -187.4668 + XXYZ= 0.4040 YYXZ= 0.8619 ZZXY= 6.2883 + N-N= 6.482045027254D+02 E-N=-2.503439275092D+03 KE= 5.153667058145D+02 + 1\1\GINC-SHAS0303\FOpt\RM062X\def2TZVPP\C8H13N1O2\JVALEGRE@COLOSTATE.E + DU\31-Dec-2018\0\\#opt=(maxcycles=200) freq=noraman def2tzvpp empirica + ldispersion=gd3 m062x scrf=(solvent=Chloroform,smd)\\aminox_cat_conf28 + 0\\0,1\H,-0.2439777049,2.2548501637,-0.1639898417\C,0.7400306683,1.956 + 4057519,-0.5117707141\C,1.098788601,0.6718395984,-0.4817163981\N,0.337 + 5955606,-0.3912328228,-0.0018352563\C,-1.0945970801,-0.2209460775,0.18 + 79837284\C,-1.6834537795,-1.6406277928,0.0261104324\C,-0.4725850165,-2 + .5610161951,0.1900004356\C,0.6392353185,-1.7514601059,-0.4561398731\H, + 1.6386343307,-2.0422353397,-0.1349726781\H,-1.5263076102,0.4665040232, + -0.5441617927\C,-1.4179749401,0.359369026,1.5618839565\H,-2.4844330036 + ,-1.8367082632,0.7354779189\H,-2.0912864808,-1.7367806925,-0.979219325 + 2\H,-0.615687427,-3.5307784111,-0.2809954292\H,-0.250650669,-2.7170808 + 791,1.2470173068\H,0.5877589168,-1.8230829236,-1.5487575084\O,-2.50451 + 61625,0.782962804,1.8502281133\O,-0.4218861086,0.3351567809,2.44489843 + 49\H,0.3629754409,-0.0133024869,1.9816260501\H,2.090002641,0.375926833 + 7,-0.8112343437\C,1.6501820297,3.0467483053,-0.9847272593\H,1.21048646 + 87,3.5971681291,-1.8193500801\H,2.6087655323,2.644166684,-1.3134190037 + \H,1.8429004745,3.77425389,-0.1928368733\\Version=ES64L-G16RevA.03\Sta + te=1-A\HF=-517.8773084\RMSD=3.374e-09\RMSF=6.715e-06\Dipole=1.4516374, + -1.4195944,-1.5205736\Quadrupole=-1.8397593,5.728245,-3.8884857,2.6432 + 159,4.75036,-1.9393211\PG=C01 [X(C8H13N1O2)]\\@ + + + Human beings, who are almost unique in having the + ability to learn from the experience of others, are + also remarkable for their apparent disinclination to do so. + -- Douglas Adams, + Last Chance to See + Job cpu time: 0 days 16 hours 13 minutes 27.2 seconds. + Elapsed time: 0 days 0 hours 40 minutes 53.2 seconds. + File lengths (MBytes): RWF= 352 Int= 0 D2E= 0 Chk= 32 Scr= 16 + Normal termination of Gaussian 16 at Mon Dec 31 13:08:09 2018. + Link1: Proceeding to internal job step number 2. + --------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPP Freq + --------------------------------------------------------------------- + 1/6=200,10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=1,124=31,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/6=200,10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54762.chk" + ------------------ + aminox_cat_conf280 + ------------------ + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + H,0,-0.2439777049,2.2548501637,-0.1639898417 + C,0,0.7400306683,1.9564057519,-0.5117707141 + C,0,1.098788601,0.6718395984,-0.4817163981 + N,0,0.3375955606,-0.3912328228,-0.0018352563 + C,0,-1.0945970801,-0.2209460775,0.1879837284 + C,0,-1.6834537795,-1.6406277928,0.0261104324 + C,0,-0.4725850165,-2.5610161951,0.1900004356 + C,0,0.6392353185,-1.7514601059,-0.4561398731 + H,0,1.6386343307,-2.0422353397,-0.1349726781 + H,0,-1.5263076102,0.4665040232,-0.5441617927 + C,0,-1.4179749401,0.359369026,1.5618839565 + H,0,-2.4844330036,-1.8367082632,0.7354779189 + H,0,-2.0912864808,-1.7367806925,-0.9792193252 + H,0,-0.615687427,-3.5307784111,-0.2809954292 + H,0,-0.250650669,-2.7170808791,1.2470173068 + H,0,0.5877589168,-1.8230829236,-1.5487575084 + O,0,-2.5045161625,0.782962804,1.8502281133 + O,0,-0.4218861086,0.3351567809,2.4448984349 + H,0,0.3629754409,-0.0133024869,1.9816260501 + H,0,2.090002641,0.3759268337,-0.8112343437 + C,0,1.6501820297,3.0467483053,-0.9847272593 + H,0,1.2104864687,3.5971681291,-1.8193500801 + H,0,2.6087655323,2.644166684,-1.3134190037 + H,0,1.8429004745,3.77425389,-0.1928368733 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0855 calculate D2E/DX2 analytically ! + ! R2 R(2,3) 1.3341 calculate D2E/DX2 analytically ! + ! R3 R(2,21) 1.497 calculate D2E/DX2 analytically ! + ! R4 R(3,4) 1.3928 calculate D2E/DX2 analytically ! + ! R5 R(3,20) 1.0857 calculate D2E/DX2 analytically ! + ! R6 R(4,5) 1.4547 calculate D2E/DX2 analytically ! + ! R7 R(4,8) 1.4655 calculate D2E/DX2 analytically ! + ! R8 R(5,6) 1.5455 calculate D2E/DX2 analytically ! + ! R9 R(5,10) 1.0932 calculate D2E/DX2 analytically ! + ! R10 R(5,11) 1.5261 calculate D2E/DX2 analytically ! + ! R11 R(6,7) 1.5298 calculate D2E/DX2 analytically ! + ! R12 R(6,12) 1.0878 calculate D2E/DX2 analytically ! + ! R13 R(6,13) 1.0892 calculate D2E/DX2 analytically ! + ! R14 R(7,8) 1.5195 calculate D2E/DX2 analytically ! + ! R15 R(7,14) 1.0875 calculate D2E/DX2 analytically ! + ! R16 R(7,15) 1.0913 calculate D2E/DX2 analytically ! + ! R17 R(8,9) 1.0893 calculate D2E/DX2 analytically ! + ! R18 R(8,16) 1.0962 calculate D2E/DX2 analytically ! + ! R19 R(11,17) 1.2013 calculate D2E/DX2 analytically ! + ! R20 R(11,18) 1.3314 calculate D2E/DX2 analytically ! + ! R21 R(18,19) 0.9757 calculate D2E/DX2 analytically ! + ! R22 R(21,22) 1.0922 calculate D2E/DX2 analytically ! + ! R23 R(21,23) 1.0904 calculate D2E/DX2 analytically ! + ! R24 R(21,24) 1.0925 calculate D2E/DX2 analytically ! + ! A1 A(1,2,3) 120.0861 calculate D2E/DX2 analytically ! + ! A2 A(1,2,21) 116.88 calculate D2E/DX2 analytically ! + ! A3 A(3,2,21) 123.0218 calculate D2E/DX2 analytically ! + ! A4 A(2,3,4) 126.5658 calculate D2E/DX2 analytically ! + ! A5 A(2,3,20) 120.0756 calculate D2E/DX2 analytically ! + ! A6 A(4,3,20) 113.2985 calculate D2E/DX2 analytically ! + ! A7 A(3,4,5) 119.5826 calculate D2E/DX2 analytically ! + ! A8 A(3,4,8) 119.2852 calculate D2E/DX2 analytically ! + ! A9 A(5,4,8) 110.5942 calculate D2E/DX2 analytically ! + ! A10 A(4,5,6) 104.7099 calculate D2E/DX2 analytically ! + ! A11 A(4,5,10) 112.0259 calculate D2E/DX2 analytically ! + ! A12 A(4,5,11) 111.7529 calculate D2E/DX2 analytically ! + ! A13 A(6,5,10) 110.9197 calculate D2E/DX2 analytically ! + ! A14 A(6,5,11) 111.2767 calculate D2E/DX2 analytically ! + ! A15 A(10,5,11) 106.2688 calculate D2E/DX2 analytically ! + ! A16 A(5,6,7) 103.8789 calculate D2E/DX2 analytically ! + ! A17 A(5,6,12) 112.2008 calculate D2E/DX2 analytically ! + ! A18 A(5,6,13) 108.6902 calculate D2E/DX2 analytically ! + ! A19 A(7,6,12) 113.862 calculate D2E/DX2 analytically ! + ! A20 A(7,6,13) 110.0088 calculate D2E/DX2 analytically ! + ! A21 A(12,6,13) 108.0776 calculate D2E/DX2 analytically ! + ! A22 A(6,7,8) 102.3017 calculate D2E/DX2 analytically ! + ! A23 A(6,7,14) 112.7023 calculate D2E/DX2 analytically ! + ! A24 A(6,7,15) 110.5356 calculate D2E/DX2 analytically ! + ! A25 A(8,7,14) 112.7794 calculate D2E/DX2 analytically ! + ! A26 A(8,7,15) 109.8316 calculate D2E/DX2 analytically ! + ! A27 A(14,7,15) 108.5856 calculate D2E/DX2 analytically ! + ! A28 A(4,8,7) 102.2442 calculate D2E/DX2 analytically ! + ! A29 A(4,8,9) 110.1953 calculate D2E/DX2 analytically ! + ! A30 A(4,8,16) 111.0991 calculate D2E/DX2 analytically ! + ! A31 A(7,8,9) 113.811 calculate D2E/DX2 analytically ! + ! A32 A(7,8,16) 110.7732 calculate D2E/DX2 analytically ! + ! A33 A(9,8,16) 108.6348 calculate D2E/DX2 analytically ! + ! A34 A(5,11,17) 122.8082 calculate D2E/DX2 analytically ! + ! A35 A(5,11,18) 115.5724 calculate D2E/DX2 analytically ! + ! A36 A(17,11,18) 121.5954 calculate D2E/DX2 analytically ! + ! A37 A(11,18,19) 107.0623 calculate D2E/DX2 analytically ! + ! A38 A(2,21,22) 111.3297 calculate D2E/DX2 analytically ! + ! A39 A(2,21,23) 111.1503 calculate D2E/DX2 analytically ! + ! A40 A(2,21,24) 111.3017 calculate D2E/DX2 analytically ! + ! A41 A(22,21,23) 108.0364 calculate D2E/DX2 analytically ! + ! A42 A(22,21,24) 106.8182 calculate D2E/DX2 analytically ! + ! A43 A(23,21,24) 108.0161 calculate D2E/DX2 analytically ! + ! D1 D(1,2,3,4) -1.8085 calculate D2E/DX2 analytically ! + ! D2 D(1,2,3,20) -178.7927 calculate D2E/DX2 analytically ! + ! D3 D(21,2,3,4) 176.8847 calculate D2E/DX2 analytically ! + ! D4 D(21,2,3,20) -0.0995 calculate D2E/DX2 analytically ! + ! D5 D(1,2,21,22) -59.3858 calculate D2E/DX2 analytically ! + ! D6 D(1,2,21,23) -179.8808 calculate D2E/DX2 analytically ! + ! D7 D(1,2,21,24) 59.6689 calculate D2E/DX2 analytically ! + ! D8 D(3,2,21,22) 121.882 calculate D2E/DX2 analytically ! + ! D9 D(3,2,21,23) 1.3869 calculate D2E/DX2 analytically ! + ! D10 D(3,2,21,24) -119.0633 calculate D2E/DX2 analytically ! + ! D11 D(2,3,4,5) 16.8068 calculate D2E/DX2 analytically ! + ! D12 D(2,3,4,8) 158.2613 calculate D2E/DX2 analytically ! + ! D13 D(20,3,4,5) -166.0345 calculate D2E/DX2 analytically ! + ! D14 D(20,3,4,8) -24.58 calculate D2E/DX2 analytically ! + ! D15 D(3,4,5,6) 152.774 calculate D2E/DX2 analytically ! + ! D16 D(3,4,5,10) 32.4804 calculate D2E/DX2 analytically ! + ! D17 D(3,4,5,11) -86.6496 calculate D2E/DX2 analytically ! + ! D18 D(8,4,5,6) 8.2669 calculate D2E/DX2 analytically ! + ! D19 D(8,4,5,10) -112.0267 calculate D2E/DX2 analytically ! + ! D20 D(8,4,5,11) 128.8432 calculate D2E/DX2 analytically ! + ! D21 D(3,4,8,7) -175.1453 calculate D2E/DX2 analytically ! + ! D22 D(3,4,8,9) 63.5221 calculate D2E/DX2 analytically ! + ! D23 D(3,4,8,16) -56.933 calculate D2E/DX2 analytically ! + ! D24 D(5,4,8,7) -30.5187 calculate D2E/DX2 analytically ! + ! D25 D(5,4,8,9) -151.8513 calculate D2E/DX2 analytically ! + ! D26 D(5,4,8,16) 87.6936 calculate D2E/DX2 analytically ! + ! D27 D(4,5,6,7) 17.2723 calculate D2E/DX2 analytically ! + ! D28 D(4,5,6,12) 140.7014 calculate D2E/DX2 analytically ! + ! D29 D(4,5,6,13) -99.8352 calculate D2E/DX2 analytically ! + ! D30 D(10,5,6,7) 138.2999 calculate D2E/DX2 analytically ! + ! D31 D(10,5,6,12) -98.271 calculate D2E/DX2 analytically ! + ! D32 D(10,5,6,13) 21.1924 calculate D2E/DX2 analytically ! + ! D33 D(11,5,6,7) -103.6198 calculate D2E/DX2 analytically ! + ! D34 D(11,5,6,12) 19.8093 calculate D2E/DX2 analytically ! + ! D35 D(11,5,6,13) 139.2727 calculate D2E/DX2 analytically ! + ! D36 D(4,5,11,17) 167.5394 calculate D2E/DX2 analytically ! + ! D37 D(4,5,11,18) -14.2159 calculate D2E/DX2 analytically ! + ! D38 D(6,5,11,17) -75.7955 calculate D2E/DX2 analytically ! + ! D39 D(6,5,11,18) 102.4492 calculate D2E/DX2 analytically ! + ! D40 D(10,5,11,17) 45.0552 calculate D2E/DX2 analytically ! + ! D41 D(10,5,11,18) -136.7 calculate D2E/DX2 analytically ! + ! D42 D(5,6,7,8) -35.2331 calculate D2E/DX2 analytically ! + ! D43 D(5,6,7,14) -156.6187 calculate D2E/DX2 analytically ! + ! D44 D(5,6,7,15) 81.6696 calculate D2E/DX2 analytically ! + ! D45 D(12,6,7,8) -157.5698 calculate D2E/DX2 analytically ! + ! D46 D(12,6,7,14) 81.0446 calculate D2E/DX2 analytically ! + ! D47 D(12,6,7,15) -40.6671 calculate D2E/DX2 analytically ! + ! D48 D(13,6,7,8) 80.9515 calculate D2E/DX2 analytically ! + ! D49 D(13,6,7,14) -40.434 calculate D2E/DX2 analytically ! + ! D50 D(13,6,7,15) -162.1458 calculate D2E/DX2 analytically ! + ! D51 D(6,7,8,4) 39.821 calculate D2E/DX2 analytically ! + ! D52 D(6,7,8,9) 158.6298 calculate D2E/DX2 analytically ! + ! D53 D(6,7,8,16) -78.6226 calculate D2E/DX2 analytically ! + ! D54 D(14,7,8,4) 161.1535 calculate D2E/DX2 analytically ! + ! D55 D(14,7,8,9) -80.0377 calculate D2E/DX2 analytically ! + ! D56 D(14,7,8,16) 42.7099 calculate D2E/DX2 analytically ! + ! D57 D(15,7,8,4) -77.5862 calculate D2E/DX2 analytically ! + ! D58 D(15,7,8,9) 41.2226 calculate D2E/DX2 analytically ! + ! D59 D(15,7,8,16) 163.9702 calculate D2E/DX2 analytically ! + ! D60 D(5,11,18,19) 3.8935 calculate D2E/DX2 analytically ! + ! D61 D(17,11,18,19) -177.8385 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -0.243978 2.254850 -0.163990 + 2 6 0 0.740031 1.956406 -0.511771 + 3 6 0 1.098789 0.671840 -0.481716 + 4 7 0 0.337596 -0.391233 -0.001835 + 5 6 0 -1.094597 -0.220946 0.187984 + 6 6 0 -1.683454 -1.640628 0.026110 + 7 6 0 -0.472585 -2.561016 0.190000 + 8 6 0 0.639235 -1.751460 -0.456140 + 9 1 0 1.638634 -2.042235 -0.134973 + 10 1 0 -1.526308 0.466504 -0.544162 + 11 6 0 -1.417975 0.359369 1.561884 + 12 1 0 -2.484433 -1.836708 0.735478 + 13 1 0 -2.091286 -1.736781 -0.979219 + 14 1 0 -0.615687 -3.530778 -0.280995 + 15 1 0 -0.250651 -2.717081 1.247017 + 16 1 0 0.587759 -1.823083 -1.548758 + 17 8 0 -2.504516 0.782963 1.850228 + 18 8 0 -0.421886 0.335157 2.444898 + 19 1 0 0.362975 -0.013302 1.981626 + 20 1 0 2.090003 0.375927 -0.811234 + 21 6 0 1.650182 3.046748 -0.984727 + 22 1 0 1.210486 3.597168 -1.819350 + 23 1 0 2.608766 2.644167 -1.313419 + 24 1 0 1.842900 3.774254 -0.192837 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085492 0.000000 + 3 C 2.099975 1.334062 0.000000 + 4 N 2.714089 2.435856 1.392776 0.000000 + 5 C 2.641402 2.931958 2.460997 1.454718 0.000000 + 6 C 4.157280 4.370497 3.653254 2.376217 1.545462 + 7 C 4.834267 4.729696 3.656744 2.324038 2.421328 + 8 C 4.112899 3.709653 2.466622 1.465468 2.400738 + 9 H 4.691483 4.115653 2.788883 2.106238 3.300295 + 10 H 2.233178 2.712406 2.633855 2.122255 1.093160 + 11 C 2.819532 3.392279 3.256998 2.467924 1.526087 + 12 H 4.750740 5.132301 4.540248 3.255284 2.200473 + 13 H 4.473284 4.677017 4.028094 2.943679 2.157199 + 14 H 5.798737 5.656891 4.543315 3.292936 3.377023 + 15 H 5.168277 5.090802 4.036618 2.704669 2.839804 + 16 H 4.386218 3.922125 2.761226 2.122674 2.900592 + 17 O 3.366535 4.181279 4.293497 3.589773 2.399742 + 18 O 3.243944 3.566566 3.315250 2.662886 2.419805 + 19 H 3.180657 3.199836 2.660620 2.019305 2.320514 + 20 H 3.065411 2.100004 1.085657 2.077159 3.390630 + 21 C 2.211007 1.496967 2.489427 3.809025 4.425708 + 22 H 2.580213 2.150161 3.218585 4.469076 4.890889 + 23 H 3.100145 2.146585 2.619510 4.011498 4.917111 + 24 H 2.581565 2.150026 3.203456 4.433250 4.973484 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529764 0.000000 + 8 C 2.374812 1.519547 0.000000 + 9 H 3.350150 2.198178 1.089264 0.000000 + 10 H 2.188586 3.288648 3.101079 4.059318 0.000000 + 11 C 2.535560 3.362213 3.572133 4.241449 2.111550 + 12 H 1.087758 2.206740 3.344327 4.218958 2.803617 + 13 H 1.089156 2.160239 2.780212 3.836452 2.315802 + 14 H 2.192512 1.087545 2.184372 2.705374 4.108132 + 15 H 2.168476 1.091282 2.150596 2.436126 3.869216 + 16 H 2.769821 2.166138 1.096172 1.775149 3.274248 + 17 O 3.142505 4.250564 4.650355 5.393372 2.605790 + 18 O 3.368355 3.670825 3.727730 4.068596 3.189276 + 19 H 3.264981 3.224737 3.006695 3.197478 3.190487 + 20 H 4.359657 4.024296 2.599345 2.551190 3.627290 + 21 C 5.840070 6.110086 4.931959 5.159454 4.116047 + 22 H 6.262198 6.692791 5.549098 5.901128 4.349391 + 23 H 6.211034 6.232890 4.892393 4.928717 4.736328 + 24 H 6.465606 6.756011 5.661418 5.820363 4.734575 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.577409 0.000000 + 13 H 3.362201 1.762026 0.000000 + 14 H 4.378712 2.719430 2.425559 0.000000 + 15 H 3.305500 2.454896 3.050419 1.769231 0.000000 + 16 H 4.296761 3.828352 2.740275 2.443712 3.052625 + 17 O 1.201310 2.847060 3.811252 5.168960 4.206433 + 18 O 1.331350 3.448654 4.336405 4.734291 3.283351 + 19 H 1.867311 3.603530 4.214307 4.295332 2.868206 + 20 H 4.235312 5.311641 4.687743 4.781658 4.391099 + 21 C 4.808412 6.625881 6.072954 6.992372 6.466496 + 22 H 5.368882 7.050290 6.329181 7.517251 7.169886 + 23 H 5.449982 7.086388 6.433885 7.042226 6.593563 + 24 H 5.037241 7.146361 6.816724 7.708173 6.970908 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.282683 0.000000 + 18 O 4.650448 2.211676 0.000000 + 19 H 3.973593 2.978894 0.975732 0.000000 + 20 H 2.763389 5.325285 4.112621 3.306689 0.000000 + 21 C 5.016187 5.515724 4.838236 4.451973 2.712348 + 22 H 5.462612 5.931846 5.611522 5.310480 3.488014 + 23 H 4.908785 6.294314 5.351759 4.791976 2.380382 + 24 H 5.894411 5.658796 4.890224 4.611296 3.462961 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092195 0.000000 + 23 H 1.090409 1.766172 0.000000 + 24 H 1.092472 1.754096 1.766168 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 1.885422 0.998747 -0.722912 + 2 6 0 2.282425 0.086377 -0.289020 + 3 6 0 1.452852 -0.847574 0.179238 + 4 7 0 0.062106 -0.780482 0.213110 + 5 6 0 -0.629811 0.200250 -0.608851 + 6 6 0 -2.018078 -0.423039 -0.878438 + 7 6 0 -2.142263 -1.516076 0.184589 + 8 6 0 -0.713550 -2.020925 0.298294 + 9 1 0 -0.501525 -2.533378 1.235809 + 10 1 0 -0.101352 0.396148 -1.545522 + 11 6 0 -0.755106 1.545499 0.100758 + 12 1 0 -2.814586 0.316958 -0.843840 + 13 1 0 -2.013601 -0.868550 -1.872299 + 14 1 0 -2.843917 -2.297784 -0.097136 + 15 1 0 -2.461028 -1.089321 1.137041 + 16 1 0 -0.472196 -2.695030 -0.531721 + 17 8 0 -1.090772 2.550884 -0.464642 + 18 8 0 -0.501953 1.531583 1.407744 + 19 1 0 -0.217028 0.626359 1.634545 + 20 1 0 1.850284 -1.751278 0.630923 + 21 6 0 3.772677 -0.040004 -0.225099 + 22 1 0 4.219269 0.017223 -1.220172 + 23 1 0 4.068172 -0.988909 0.223514 + 24 1 0 4.214270 0.765401 0.366351 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.3988625 0.9051636 0.6451764 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 648.2100566291 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 648.2091380656 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 648.2045027254 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18897 LenP2D= 39988. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.31D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-54762.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9303363. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1747. + Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1163 809. + Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1747. + Iteration 1 A^-1*A deviation from orthogonality is 6.56D-15 for 1151 1122. + Error on total polarization charges = 0.03621 + SCF Done: E(RM062X) = -517.877308410 A.U. after 1 cycles + NFock= 1 Conv=0.19D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.91 + (included in total energy above) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 523 + NBasis= 523 NAE= 42 NBE= 42 NFC= 0 NFV= 0 + NROrb= 523 NOA= 42 NOB= 42 NVA= 481 NVB= 481 + + **** Warning!!: The largest alpha MO coefficient is 0.22941946D+02 + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18897 LenP2D= 39988. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 25 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=111111111111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + CalDSu exits because no D1Ps are significant. + There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 72 vectors produced by pass 0 Test12= 2.69D-14 1.33D-09 XBig12= 5.65D+01 3.74D+00. + AX will form 72 AO Fock derivatives at one time. + 72 vectors produced by pass 1 Test12= 2.69D-14 1.33D-09 XBig12= 4.28D+00 3.12D-01. + 72 vectors produced by pass 2 Test12= 2.69D-14 1.33D-09 XBig12= 1.07D-01 5.70D-02. + 72 vectors produced by pass 3 Test12= 2.69D-14 1.33D-09 XBig12= 1.23D-03 4.70D-03. + 72 vectors produced by pass 4 Test12= 2.69D-14 1.33D-09 XBig12= 8.96D-06 3.14D-04. + 72 vectors produced by pass 5 Test12= 2.69D-14 1.33D-09 XBig12= 5.23D-08 1.48D-05. + 49 vectors produced by pass 6 Test12= 2.69D-14 1.33D-09 XBig12= 2.50D-10 1.25D-06. + 9 vectors produced by pass 7 Test12= 2.69D-14 1.33D-09 XBig12= 1.05D-12 6.77D-08. + 3 vectors produced by pass 8 Test12= 2.69D-14 1.33D-09 XBig12= 4.70D-15 5.89D-09. + 2 vectors produced by pass 9 Test12= 2.69D-14 1.33D-09 XBig12= 7.51D-16 2.30D-09. + InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 + Solved reduced A of dimension 495 with 75 vectors. + Isotropic polarizability for W= 0.000000 134.07 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.66568 -19.61150 -14.76734 -10.66937 -10.58446 + Alpha occ. eigenvalues -- -10.56755 -10.56518 -10.54343 -10.53712 -10.52557 + Alpha occ. eigenvalues -- -10.52311 -1.23312 -1.14288 -1.07099 -0.91324 + Alpha occ. eigenvalues -- -0.86011 -0.85155 -0.76869 -0.71772 -0.68924 + Alpha occ. eigenvalues -- -0.67988 -0.65176 -0.60687 -0.59130 -0.55185 + Alpha occ. eigenvalues -- -0.53951 -0.53164 -0.51356 -0.48932 -0.48091 + Alpha occ. eigenvalues -- -0.47329 -0.46367 -0.45871 -0.43249 -0.41894 + Alpha occ. eigenvalues -- -0.41609 -0.40890 -0.39803 -0.39015 -0.37900 + Alpha occ. eigenvalues -- -0.34683 -0.25950 + Alpha virt. eigenvalues -- 0.04611 0.05877 0.06679 0.09271 0.09649 + Alpha virt. eigenvalues -- 0.10048 0.11483 0.12146 0.13055 0.14544 + Alpha virt. eigenvalues -- 0.15016 0.15483 0.16290 0.16745 0.17481 + Alpha virt. eigenvalues -- 0.17927 0.19372 0.19417 0.20817 0.21672 + Alpha virt. eigenvalues -- 0.23295 0.23549 0.24210 0.25032 0.25607 + Alpha virt. eigenvalues -- 0.27088 0.27666 0.29399 0.30431 0.30463 + Alpha virt. eigenvalues -- 0.31184 0.32313 0.32547 0.34356 0.35367 + Alpha virt. eigenvalues -- 0.36775 0.37278 0.37567 0.39823 0.40699 + Alpha virt. eigenvalues -- 0.41800 0.42167 0.42681 0.43496 0.43977 + Alpha virt. eigenvalues -- 0.45074 0.45519 0.45654 0.46270 0.46761 + Alpha virt. eigenvalues -- 0.47577 0.47693 0.48426 0.49248 0.49323 + Alpha virt. eigenvalues -- 0.50040 0.50946 0.51471 0.52360 0.53249 + Alpha virt. eigenvalues -- 0.53803 0.54615 0.55411 0.56923 0.57405 + Alpha virt. eigenvalues -- 0.58638 0.60900 0.61910 0.62031 0.62957 + Alpha virt. eigenvalues -- 0.64827 0.66194 0.66932 0.68044 0.68759 + Alpha virt. eigenvalues -- 0.70511 0.70764 0.73703 0.74420 0.75622 + Alpha virt. eigenvalues -- 0.77438 0.77813 0.80422 0.82852 0.83652 + Alpha virt. eigenvalues -- 0.84962 0.85570 0.86538 0.86964 0.88861 + Alpha virt. eigenvalues -- 0.89385 0.90097 0.91247 0.92334 0.93161 + Alpha virt. eigenvalues -- 0.94283 0.96041 0.97054 0.98597 0.99263 + Alpha virt. eigenvalues -- 1.00277 1.01432 1.02940 1.03851 1.04235 + Alpha virt. eigenvalues -- 1.04890 1.05690 1.07535 1.08402 1.09281 + Alpha virt. eigenvalues -- 1.10553 1.12025 1.13043 1.13869 1.14903 + Alpha virt. eigenvalues -- 1.16573 1.16833 1.17184 1.18441 1.19772 + Alpha virt. eigenvalues -- 1.20546 1.20896 1.22430 1.23113 1.24083 + Alpha virt. eigenvalues -- 1.25153 1.27067 1.28700 1.28816 1.30357 + Alpha virt. eigenvalues -- 1.31571 1.32809 1.34746 1.35294 1.37024 + Alpha virt. eigenvalues -- 1.38032 1.38294 1.40830 1.42014 1.44126 + Alpha virt. eigenvalues -- 1.44758 1.45976 1.47047 1.47736 1.48276 + Alpha virt. eigenvalues -- 1.50393 1.50975 1.51488 1.52055 1.53533 + Alpha virt. eigenvalues -- 1.53732 1.55667 1.56345 1.57139 1.57927 + Alpha virt. eigenvalues -- 1.59649 1.61208 1.61971 1.63254 1.63963 + Alpha virt. eigenvalues -- 1.64669 1.66786 1.67409 1.69653 1.70643 + Alpha virt. eigenvalues -- 1.71249 1.73091 1.75055 1.75551 1.77549 + Alpha virt. eigenvalues -- 1.80138 1.80684 1.82756 1.83734 1.85035 + Alpha virt. eigenvalues -- 1.86700 1.87473 1.91741 1.92722 1.93479 + Alpha virt. eigenvalues -- 1.97160 1.97740 2.00577 2.05078 2.05987 + Alpha virt. eigenvalues -- 2.08848 2.09968 2.11105 2.13919 2.16345 + Alpha virt. eigenvalues -- 2.17089 2.20504 2.22778 2.23374 2.23815 + Alpha virt. eigenvalues -- 2.26619 2.27573 2.30354 2.31891 2.33984 + Alpha virt. eigenvalues -- 2.38157 2.40658 2.43669 2.47226 2.48883 + Alpha virt. eigenvalues -- 2.51823 2.52646 2.54380 2.55155 2.56004 + Alpha virt. eigenvalues -- 2.58951 2.60327 2.61133 2.61798 2.63162 + Alpha virt. eigenvalues -- 2.63996 2.64891 2.67636 2.69185 2.71471 + Alpha virt. eigenvalues -- 2.72335 2.72815 2.74115 2.74711 2.75248 + Alpha virt. eigenvalues -- 2.77486 2.77885 2.79677 2.81554 2.83596 + Alpha virt. eigenvalues -- 2.83658 2.84651 2.87445 2.88235 2.90236 + Alpha virt. eigenvalues -- 2.90715 2.92114 2.93097 2.94125 2.94426 + Alpha virt. eigenvalues -- 2.95898 2.96608 2.97735 2.99506 3.00919 + Alpha virt. eigenvalues -- 3.02126 3.02398 3.03172 3.04320 3.05195 + Alpha virt. eigenvalues -- 3.06076 3.06887 3.09070 3.09384 3.09902 + Alpha virt. eigenvalues -- 3.12792 3.13039 3.14183 3.16016 3.16963 + Alpha virt. eigenvalues -- 3.18120 3.19065 3.20169 3.20788 3.21153 + Alpha virt. eigenvalues -- 3.22365 3.23202 3.24507 3.24587 3.26386 + Alpha virt. eigenvalues -- 3.26891 3.28240 3.29839 3.30506 3.31711 + Alpha virt. eigenvalues -- 3.31953 3.33138 3.34225 3.35147 3.37056 + Alpha virt. eigenvalues -- 3.37284 3.39787 3.39844 3.40614 3.41749 + Alpha virt. eigenvalues -- 3.43233 3.44943 3.46905 3.48185 3.50897 + Alpha virt. eigenvalues -- 3.51739 3.52339 3.52765 3.53549 3.54067 + Alpha virt. eigenvalues -- 3.55377 3.56719 3.57177 3.58144 3.58805 + Alpha virt. eigenvalues -- 3.60862 3.61618 3.62054 3.62147 3.64246 + Alpha virt. eigenvalues -- 3.65439 3.66679 3.68384 3.69665 3.70947 + Alpha virt. eigenvalues -- 3.71435 3.73384 3.75325 3.75854 3.76270 + Alpha virt. eigenvalues -- 3.78619 3.80271 3.80884 3.82183 3.83059 + Alpha virt. eigenvalues -- 3.84107 3.84876 3.86151 3.87653 3.88179 + Alpha virt. eigenvalues -- 3.88970 3.90078 3.91657 3.92656 3.93618 + Alpha virt. eigenvalues -- 3.94672 3.97306 3.98836 3.99331 4.00238 + Alpha virt. eigenvalues -- 4.01161 4.02027 4.03391 4.04489 4.06151 + Alpha virt. eigenvalues -- 4.06793 4.08156 4.08413 4.09215 4.10017 + Alpha virt. eigenvalues -- 4.11225 4.13011 4.13204 4.15203 4.16294 + Alpha virt. eigenvalues -- 4.17587 4.18508 4.19829 4.20751 4.22375 + Alpha virt. eigenvalues -- 4.22865 4.24522 4.26361 4.28196 4.28900 + Alpha virt. eigenvalues -- 4.30785 4.32204 4.33937 4.35621 4.36332 + Alpha virt. eigenvalues -- 4.38589 4.40183 4.41046 4.42163 4.42498 + Alpha virt. eigenvalues -- 4.44358 4.46810 4.48261 4.50064 4.52485 + Alpha virt. eigenvalues -- 4.56575 4.58617 4.59383 4.60199 4.63022 + Alpha virt. eigenvalues -- 4.64334 4.65749 4.66362 4.67950 4.68749 + Alpha virt. eigenvalues -- 4.69046 4.74228 4.74774 4.75292 4.76852 + Alpha virt. eigenvalues -- 4.80270 4.81296 4.83726 4.84151 4.86553 + Alpha virt. eigenvalues -- 4.87715 4.88127 4.90159 4.91696 4.93919 + Alpha virt. eigenvalues -- 4.95475 4.95672 4.98544 5.00659 5.02375 + Alpha virt. eigenvalues -- 5.05819 5.09661 5.12601 5.14732 5.16352 + Alpha virt. eigenvalues -- 5.18113 5.20667 5.21205 5.22249 5.22638 + Alpha virt. eigenvalues -- 5.24270 5.24595 5.27617 5.28793 5.31319 + Alpha virt. eigenvalues -- 5.31574 5.32942 5.33578 5.34201 5.36400 + Alpha virt. eigenvalues -- 5.39107 5.40432 5.42731 5.44248 5.46844 + Alpha virt. eigenvalues -- 5.47408 5.49237 5.52001 5.55326 5.56429 + Alpha virt. eigenvalues -- 5.57381 5.58827 5.59743 5.60793 5.62637 + Alpha virt. eigenvalues -- 5.64082 5.64782 5.65866 5.69582 5.73205 + Alpha virt. eigenvalues -- 5.76115 5.78278 5.82879 5.91053 5.93959 + Alpha virt. eigenvalues -- 5.98046 6.00020 6.05735 6.23059 6.26260 + Alpha virt. eigenvalues -- 6.34570 6.38704 6.46272 6.51226 6.60992 + Alpha virt. eigenvalues -- 6.62838 6.76112 6.77552 6.84358 6.87961 + Alpha virt. eigenvalues -- 7.01223 7.09124 7.15899 7.38186 7.52525 + Alpha virt. eigenvalues -- 23.03202 23.16970 23.48016 23.54767 23.56141 + Alpha virt. eigenvalues -- 23.58473 23.61561 23.71965 33.28269 44.11505 + Alpha virt. eigenvalues -- 44.15741 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 H 0.519707 0.425667 -0.047649 -0.005963 0.012426 0.000715 + 2 C 0.425667 5.166671 0.549980 -0.069360 -0.012521 0.000016 + 3 C -0.047649 0.549980 4.967838 0.318781 -0.076037 0.007447 + 4 N -0.005963 -0.069360 0.318781 6.967013 0.012626 -0.044685 + 5 C 0.012426 -0.012521 -0.076037 0.012626 5.823152 0.195870 + 6 C 0.000715 0.000016 0.007447 -0.044685 0.195870 5.166477 + 7 C 0.000107 0.000865 0.007080 -0.046969 -0.012401 0.175385 + 8 C -0.000550 -0.006678 -0.063018 0.218956 -0.056685 -0.015649 + 9 H -0.000030 -0.001608 -0.008174 -0.035890 0.007680 0.008447 + 10 H -0.004013 0.012136 -0.011112 -0.024682 0.424746 -0.032778 + 11 C -0.002712 -0.006001 0.020892 -0.026201 0.166315 -0.023636 + 12 H -0.000032 0.000058 -0.000515 0.003173 -0.037363 0.434294 + 13 H -0.000011 0.000166 0.000498 0.002704 -0.053250 0.455756 + 14 H 0.000008 0.000047 -0.000418 0.006069 0.008512 -0.040054 + 15 H 0.000015 0.000099 -0.000104 0.002679 0.014265 -0.060773 + 16 H 0.000090 0.007414 -0.002629 -0.039475 -0.008414 -0.011041 + 17 O 0.003187 -0.001999 -0.000785 0.009857 -0.122359 -0.008420 + 18 O -0.003444 0.005914 0.000962 -0.009188 -0.141870 -0.006990 + 19 H 0.000268 -0.002509 -0.007703 0.047462 -0.008819 -0.000563 + 20 H 0.002928 -0.034017 0.424198 -0.027578 0.009961 -0.000531 + 21 C -0.022083 0.272469 -0.058608 0.005718 -0.002540 -0.000035 + 22 H -0.003242 -0.051535 0.003387 -0.000063 0.000145 0.000010 + 23 H 0.004100 -0.063163 0.005914 0.000420 0.000235 0.000001 + 24 H -0.001363 -0.039429 -0.010304 0.000004 -0.000235 -0.000006 + 7 8 9 10 11 12 + 1 H 0.000107 -0.000550 -0.000030 -0.004013 -0.002712 -0.000032 + 2 C 0.000865 -0.006678 -0.001608 0.012136 -0.006001 0.000058 + 3 C 0.007080 -0.063018 -0.008174 -0.011112 0.020892 -0.000515 + 4 N -0.046969 0.218956 -0.035890 -0.024682 -0.026201 0.003173 + 5 C -0.012401 -0.056685 0.007680 0.424746 0.166315 -0.037363 + 6 C 0.175385 -0.015649 0.008447 -0.032778 -0.023636 0.434294 + 7 C 5.146131 0.220033 -0.024275 0.014209 -0.003270 -0.038228 + 8 C 0.220033 5.084220 0.433220 -0.008976 0.006406 0.009267 + 9 H -0.024275 0.433220 0.520525 -0.000640 0.001260 -0.000141 + 10 H 0.014209 -0.008976 -0.000640 0.518534 -0.060375 0.003054 + 11 C -0.003270 0.006406 0.001260 -0.060375 4.513899 -0.000438 + 12 H -0.038228 0.009267 -0.000141 0.003054 -0.000438 0.503666 + 13 H -0.045034 -0.001106 -0.000346 -0.011461 0.000790 -0.014499 + 14 H 0.444173 -0.041166 -0.000071 0.000058 0.000077 -0.001514 + 15 H 0.449694 -0.049736 -0.008375 0.000231 -0.003586 -0.003619 + 16 H -0.033944 0.413457 -0.033903 0.005182 -0.002309 -0.000344 + 17 O 0.002136 -0.000716 0.000005 0.008329 0.733992 0.006216 + 18 O 0.007150 -0.001411 0.000236 0.006643 0.368289 0.000850 + 19 H 0.000502 -0.004860 -0.001826 0.002867 -0.049259 -0.000121 + 20 H 0.001053 -0.004239 0.001975 -0.000400 0.000220 0.000026 + 21 C 0.000050 -0.000042 -0.000001 0.000138 0.000293 0.000002 + 22 H -0.000011 0.000159 0.000008 -0.000392 0.000145 0.000000 + 23 H 0.000007 0.000080 0.000000 -0.000041 -0.000022 -0.000000 + 24 H 0.000005 -0.000109 -0.000012 0.000241 -0.000294 -0.000000 + 13 14 15 16 17 18 + 1 H -0.000011 0.000008 0.000015 0.000090 0.003187 -0.003444 + 2 C 0.000166 0.000047 0.000099 0.007414 -0.001999 0.005914 + 3 C 0.000498 -0.000418 -0.000104 -0.002629 -0.000785 0.000962 + 4 N 0.002704 0.006069 0.002679 -0.039475 0.009857 -0.009188 + 5 C -0.053250 0.008512 0.014265 -0.008414 -0.122359 -0.141870 + 6 C 0.455756 -0.040054 -0.060773 -0.011041 -0.008420 -0.006990 + 7 C -0.045034 0.444173 0.449694 -0.033944 0.002136 0.007150 + 8 C -0.001106 -0.041166 -0.049736 0.413457 -0.000716 -0.001411 + 9 H -0.000346 -0.000071 -0.008375 -0.033903 0.000005 0.000236 + 10 H -0.011461 0.000058 0.000231 0.005182 0.008329 0.006643 + 11 C 0.000790 0.000077 -0.003586 -0.002309 0.733992 0.368289 + 12 H -0.014499 -0.001514 -0.003619 -0.000344 0.006216 0.000850 + 13 H 0.528293 -0.005736 0.004982 0.001448 -0.000968 -0.000444 + 14 H -0.005736 0.514559 -0.012293 -0.002802 -0.000018 0.000143 + 15 H 0.004982 -0.012293 0.530499 0.006253 -0.000148 0.000531 + 16 H 0.001448 -0.002802 0.006253 0.564962 0.000034 -0.000082 + 17 O -0.000968 -0.000018 -0.000148 0.000034 7.826823 -0.094850 + 18 O -0.000444 0.000143 0.000531 -0.000082 -0.094850 7.858124 + 19 H -0.000008 0.000111 0.001001 0.001007 0.006409 0.322331 + 20 H -0.000004 -0.000029 -0.000083 -0.002935 0.000007 0.000053 + 21 C -0.000006 -0.000001 -0.000002 -0.000101 -0.000043 0.000339 + 22 H -0.000001 0.000000 -0.000000 -0.000057 -0.000001 -0.000009 + 23 H 0.000000 -0.000000 0.000000 0.000010 0.000001 -0.000006 + 24 H 0.000000 0.000000 0.000000 0.000026 -0.000000 0.000055 + 19 20 21 22 23 24 + 1 H 0.000268 0.002928 -0.022083 -0.003242 0.004100 -0.001363 + 2 C -0.002509 -0.034017 0.272469 -0.051535 -0.063163 -0.039429 + 3 C -0.007703 0.424198 -0.058608 0.003387 0.005914 -0.010304 + 4 N 0.047462 -0.027578 0.005718 -0.000063 0.000420 0.000004 + 5 C -0.008819 0.009961 -0.002540 0.000145 0.000235 -0.000235 + 6 C -0.000563 -0.000531 -0.000035 0.000010 0.000001 -0.000006 + 7 C 0.000502 0.001053 0.000050 -0.000011 0.000007 0.000005 + 8 C -0.004860 -0.004239 -0.000042 0.000159 0.000080 -0.000109 + 9 H -0.001826 0.001975 -0.000001 0.000008 0.000000 -0.000012 + 10 H 0.002867 -0.000400 0.000138 -0.000392 -0.000041 0.000241 + 11 C -0.049259 0.000220 0.000293 0.000145 -0.000022 -0.000294 + 12 H -0.000121 0.000026 0.000002 0.000000 -0.000000 -0.000000 + 13 H -0.000008 -0.000004 -0.000006 -0.000001 0.000000 0.000000 + 14 H 0.000111 -0.000029 -0.000001 0.000000 -0.000000 0.000000 + 15 H 0.001001 -0.000083 -0.000002 -0.000000 0.000000 0.000000 + 16 H 0.001007 -0.002935 -0.000101 -0.000057 0.000010 0.000026 + 17 O 0.006409 0.000007 -0.000043 -0.000001 0.000001 -0.000000 + 18 O 0.322331 0.000053 0.000339 -0.000009 -0.000006 0.000055 + 19 H 0.410511 -0.000376 0.000052 -0.000037 0.000011 0.000158 + 20 H -0.000376 0.508044 -0.004063 0.000486 0.001804 -0.000314 + 21 C 0.000052 -0.004063 4.896531 0.420510 0.434575 0.416785 + 22 H -0.000037 0.000486 0.420510 0.567902 -0.027539 -0.034536 + 23 H 0.000011 0.001804 0.434575 -0.027539 0.569670 -0.025295 + 24 H 0.000158 -0.000314 0.416785 -0.034536 -0.025295 0.569032 + Mulliken charges: + 1 + 1 H 0.121875 + 2 C -0.152682 + 3 C -0.019920 + 4 N -0.265408 + 5 C -0.143438 + 6 C -0.199257 + 7 C -0.264447 + 8 C -0.130856 + 9 H 0.141936 + 10 H 0.158499 + 11 C 0.365525 + 12 H 0.136210 + 13 H 0.138235 + 14 H 0.130346 + 15 H 0.128471 + 16 H 0.138152 + 17 O -0.366688 + 18 O -0.313326 + 19 H 0.283391 + 20 H 0.123817 + 21 C -0.359935 + 22 H 0.124672 + 23 H 0.099237 + 24 H 0.125590 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 C -0.030807 + 3 C 0.103898 + 4 N -0.265408 + 5 C 0.015061 + 6 C 0.075187 + 7 C -0.005630 + 8 C 0.149233 + 11 C 0.365525 + 17 O -0.366688 + 18 O -0.029935 + 21 C -0.010436 + APT charges: + 1 + 1 H 0.045374 + 2 C -0.242096 + 3 C 0.567002 + 4 N -1.087106 + 5 C 0.222719 + 6 C 0.104386 + 7 C 0.058830 + 8 C 0.482362 + 9 H -0.023838 + 10 H -0.013051 + 11 C 1.332247 + 12 H 0.005904 + 13 H -0.017146 + 14 H -0.003622 + 15 H -0.023450 + 16 H -0.081767 + 17 O -0.941430 + 18 O -0.894542 + 19 H 0.454019 + 20 H 0.044963 + 21 C 0.088635 + 22 H -0.028987 + 23 H -0.016040 + 24 H -0.033365 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 2 C -0.196722 + 3 C 0.611965 + 4 N -1.087106 + 5 C 0.209668 + 6 C 0.093144 + 7 C 0.031758 + 8 C 0.376756 + 11 C 1.332247 + 17 O -0.941430 + 18 O -0.440523 + 21 C 0.010244 + Electronic spatial extent (au): = 1902.7036 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.2878 Y= -6.4395 Z= 0.1434 Tot= 6.4475 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -63.4388 YY= -77.3942 ZZ= -66.9174 + XY= 7.1883 XZ= 0.4442 YZ= -1.4316 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 5.8113 YY= -8.1441 ZZ= 2.3328 + XY= 7.1883 XZ= 0.4442 YZ= -1.4316 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -7.8725 YYY= -40.6159 ZZZ= 4.4916 XYY= 12.1427 + XXY= -5.7166 XXZ= 0.9888 XZZ= -3.5589 YZZ= -4.3155 + YYZ= 5.0594 XYZ= -5.1700 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1444.3091 YYYY= -893.4750 ZZZZ= -242.9652 XXXY= 5.3701 + XXXZ= 1.3455 YYYX= 41.7116 YYYZ= 6.0035 ZZZX= 0.8153 + ZZZY= -2.8418 XXYY= -383.0636 XXZZ= -290.5337 YYZZ= -187.4668 + XXYZ= 0.4040 YYXZ= 0.8619 ZZXY= 6.2883 + N-N= 6.482045027254D+02 E-N=-2.503439265517D+03 KE= 5.153667025925D+02 + Exact polarizability: 152.157 9.802 136.042 -0.447 -9.271 113.996 + Approx polarizability: 130.302 7.100 130.024 -1.389 -10.139 117.466 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18897 LenP2D= 39988. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -20.7592 -0.0010 -0.0010 -0.0008 3.1251 9.3208 + Low frequencies --- 38.1851 77.0315 109.9033 + Diagonal vibrational polarizability: + 127.6323178 18.2832869 36.0295706 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 37.0715 76.9501 109.8881 + Red. masses -- 4.5214 5.9610 3.1956 + Frc consts -- 0.0037 0.0208 0.0227 + IR Inten -- 5.8851 0.6246 2.3915 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.13 0.03 -0.03 -0.06 0.04 0.11 -0.00 -0.04 -0.02 + 2 6 -0.08 0.06 0.00 -0.05 0.03 0.08 -0.02 -0.02 0.02 + 3 6 -0.03 0.02 0.00 -0.04 -0.03 -0.03 -0.02 0.03 0.11 + 4 7 -0.04 -0.05 -0.02 -0.03 -0.06 -0.08 -0.03 0.04 0.16 + 5 6 -0.05 -0.05 0.00 -0.05 -0.03 -0.03 -0.01 0.02 0.10 + 6 6 -0.12 0.03 0.16 -0.08 0.01 0.03 -0.01 0.02 0.05 + 7 6 -0.01 -0.09 0.06 -0.04 -0.01 0.01 0.03 -0.17 -0.14 + 8 6 0.01 -0.08 -0.11 -0.05 -0.05 -0.08 0.07 -0.05 -0.12 + 9 1 0.09 -0.18 -0.18 -0.01 -0.08 -0.10 0.05 -0.20 -0.20 + 10 1 -0.13 -0.12 -0.06 -0.08 -0.04 -0.05 0.02 -0.03 0.10 + 11 6 0.11 -0.01 -0.04 0.05 -0.02 -0.03 -0.01 0.06 0.01 + 12 1 -0.09 0.05 0.38 -0.05 0.04 0.10 -0.03 -0.01 0.21 + 13 1 -0.31 0.15 0.11 -0.15 0.04 0.02 -0.05 0.20 -0.04 + 14 1 -0.02 -0.07 0.03 -0.08 0.01 0.03 0.13 -0.20 -0.33 + 15 1 0.06 -0.20 0.13 0.02 -0.03 0.04 -0.08 -0.37 -0.09 + 16 1 -0.04 0.02 -0.21 -0.11 -0.03 -0.11 0.20 0.13 -0.23 + 17 8 0.33 0.03 -0.09 -0.18 -0.06 0.02 -0.04 0.01 -0.05 + 18 8 -0.04 -0.04 -0.01 0.45 0.07 -0.11 0.05 0.16 0.00 + 19 1 -0.15 -0.07 0.02 0.46 0.08 -0.11 0.02 0.17 0.07 + 20 1 0.01 0.05 0.03 -0.03 -0.05 -0.06 -0.02 0.05 0.15 + 21 6 -0.08 0.18 0.06 -0.04 0.11 0.20 -0.02 -0.10 -0.08 + 22 1 -0.05 0.20 0.07 0.05 0.25 0.25 -0.11 -0.24 -0.13 + 23 1 -0.02 0.20 0.07 -0.03 0.09 0.13 -0.04 -0.07 -0.00 + 24 1 -0.16 0.21 0.07 -0.15 0.08 0.33 0.08 -0.06 -0.22 + 4 5 6 + A A A + Frequencies -- 133.2119 140.7381 208.8598 + Red. masses -- 2.1728 1.6031 1.5914 + Frc consts -- 0.0227 0.0187 0.0409 + IR Inten -- 0.2223 0.2478 1.8360 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.14 -0.13 -0.33 -0.08 -0.14 -0.29 0.00 0.16 0.36 + 2 6 0.08 -0.05 -0.11 -0.05 -0.03 -0.09 0.01 0.08 0.18 + 3 6 0.02 0.04 -0.01 -0.02 0.02 0.08 0.01 -0.01 -0.01 + 4 7 0.02 0.03 -0.08 -0.02 -0.01 0.02 0.01 -0.02 -0.03 + 5 6 -0.03 0.03 -0.04 0.02 -0.01 -0.00 0.01 -0.01 -0.02 + 6 6 -0.06 0.02 0.09 0.03 -0.01 -0.07 -0.01 0.02 0.01 + 7 6 0.04 -0.00 0.07 -0.03 0.01 -0.05 0.00 0.04 0.04 + 8 6 0.05 0.01 -0.08 -0.04 0.00 0.04 -0.01 -0.01 -0.04 + 9 1 0.15 -0.03 -0.13 -0.09 0.04 0.08 0.02 -0.04 -0.07 + 10 1 -0.11 0.04 -0.08 0.04 -0.01 0.02 0.01 -0.01 -0.02 + 11 6 -0.04 0.02 -0.01 0.03 -0.02 0.02 0.00 -0.02 -0.02 + 12 1 -0.06 0.02 0.19 0.03 -0.01 -0.14 0.01 0.03 0.02 + 13 1 -0.17 0.05 0.08 0.10 -0.03 -0.06 -0.04 -0.00 0.02 + 14 1 0.02 0.00 0.11 -0.02 0.01 -0.08 -0.05 0.06 0.09 + 15 1 0.13 -0.03 0.11 -0.08 0.04 -0.08 0.08 0.06 0.05 + 16 1 -0.01 0.06 -0.14 -0.00 -0.04 0.09 -0.06 0.02 -0.08 + 17 8 -0.07 0.02 0.01 0.03 -0.00 0.04 -0.02 -0.02 -0.01 + 18 8 -0.05 -0.01 -0.01 0.06 -0.04 0.02 -0.01 -0.02 -0.02 + 19 1 -0.02 -0.01 -0.03 0.04 -0.05 -0.00 0.01 -0.02 -0.02 + 20 1 -0.01 0.12 0.18 0.00 0.12 0.27 0.00 -0.11 -0.19 + 21 6 0.07 -0.09 0.13 -0.04 0.08 -0.02 0.01 -0.02 -0.05 + 22 1 0.22 -0.42 0.18 -0.04 -0.33 -0.04 -0.19 -0.48 -0.17 + 23 1 -0.04 0.05 0.48 0.02 0.30 0.41 0.01 0.14 0.27 + 24 1 0.01 0.08 -0.06 -0.10 0.38 -0.38 0.21 0.18 -0.48 + 7 8 9 + A A A + Frequencies -- 222.5664 273.6504 290.0637 + Red. masses -- 3.2000 2.7974 2.0408 + Frc consts -- 0.0934 0.1234 0.1012 + IR Inten -- 10.3541 17.1272 2.8227 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.10 -0.19 -0.08 -0.01 -0.06 -0.15 0.02 -0.04 0.02 + 2 6 -0.00 -0.13 -0.04 -0.02 0.03 0.04 0.05 -0.03 0.03 + 3 6 0.05 -0.13 0.05 -0.02 0.12 0.22 0.03 -0.02 0.03 + 4 7 0.04 -0.08 0.06 -0.03 0.06 0.07 0.02 0.01 -0.01 + 5 6 0.12 -0.02 0.05 0.02 -0.01 -0.07 0.04 -0.00 -0.04 + 6 6 0.07 0.12 0.04 -0.01 0.01 -0.01 -0.06 0.15 0.08 + 7 6 -0.01 0.14 0.04 0.02 0.07 0.05 -0.03 -0.03 -0.09 + 8 6 -0.06 -0.04 -0.14 0.02 0.03 -0.09 -0.02 0.04 0.11 + 9 1 -0.03 -0.25 -0.26 0.09 -0.12 -0.18 -0.13 0.19 0.21 + 10 1 0.14 -0.04 0.06 0.04 -0.09 -0.07 0.01 -0.06 -0.06 + 11 6 0.02 -0.02 0.01 0.01 -0.04 -0.06 0.03 -0.02 -0.04 + 12 1 0.14 0.20 0.04 0.02 0.03 -0.02 0.02 0.22 0.40 + 13 1 0.01 0.11 0.04 -0.06 -0.05 0.01 -0.30 0.37 -0.02 + 14 1 -0.15 0.24 0.11 -0.05 0.10 0.17 0.09 -0.06 -0.31 + 15 1 0.17 0.18 0.08 0.17 0.14 0.07 -0.25 -0.21 -0.08 + 16 1 -0.18 0.11 -0.30 -0.03 0.18 -0.22 0.08 -0.10 0.25 + 17 8 -0.10 -0.10 -0.06 -0.03 -0.00 0.03 -0.06 -0.03 -0.01 + 18 8 -0.09 0.07 0.03 0.04 -0.17 -0.07 -0.02 -0.09 -0.04 + 19 1 -0.02 0.12 0.12 -0.00 -0.23 -0.20 0.03 -0.10 -0.11 + 20 1 0.04 -0.10 0.10 -0.02 0.22 0.42 0.01 -0.03 0.04 + 21 6 0.01 0.12 -0.03 -0.02 -0.04 -0.06 0.06 0.04 -0.02 + 22 1 0.00 0.25 -0.03 -0.12 0.18 -0.09 0.01 0.08 -0.04 + 23 1 0.20 0.16 -0.06 -0.04 -0.17 -0.33 0.14 0.05 -0.05 + 24 1 -0.15 0.19 -0.00 0.09 -0.22 0.09 0.04 0.06 -0.03 + 10 11 12 + A A A + Frequencies -- 348.8685 377.7204 416.3638 + Red. masses -- 3.7307 3.3157 4.6239 + Frc consts -- 0.2675 0.2787 0.4723 + IR Inten -- 8.6249 22.2466 1.6835 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.01 -0.23 0.15 -0.10 0.12 0.23 0.27 0.15 0.04 + 2 6 0.08 -0.22 0.10 -0.09 -0.02 -0.08 0.18 0.05 -0.06 + 3 6 0.01 -0.16 0.06 -0.02 -0.10 -0.16 0.05 0.10 -0.10 + 4 7 -0.03 0.05 0.02 -0.01 0.10 0.24 -0.04 0.09 0.20 + 5 6 -0.09 0.04 -0.04 0.06 0.01 0.02 -0.13 -0.04 0.10 + 6 6 -0.06 -0.11 -0.02 0.07 0.02 0.02 -0.11 -0.03 -0.05 + 7 6 -0.01 -0.06 0.04 0.06 0.01 0.02 -0.16 0.03 -0.02 + 8 6 0.01 0.02 -0.02 0.06 0.05 0.01 -0.12 0.06 -0.04 + 9 1 0.07 -0.02 -0.06 0.07 -0.09 -0.07 -0.14 -0.17 -0.17 + 10 1 -0.10 0.01 -0.06 0.15 -0.14 0.04 -0.06 -0.05 0.14 + 11 6 -0.07 0.10 -0.05 0.01 0.03 -0.06 -0.06 -0.09 0.05 + 12 1 -0.12 -0.17 -0.11 0.07 0.03 0.04 -0.11 -0.02 -0.19 + 13 1 0.02 -0.19 0.02 0.04 0.03 0.02 0.01 -0.09 -0.02 + 14 1 0.01 -0.10 0.08 0.08 0.00 -0.01 -0.11 -0.02 -0.01 + 15 1 0.00 -0.04 0.03 0.05 -0.01 0.02 -0.19 0.05 -0.04 + 16 1 0.01 0.07 -0.07 0.14 0.23 -0.10 -0.13 0.27 -0.21 + 17 8 0.01 0.20 0.07 -0.03 0.05 0.00 0.06 -0.13 -0.08 + 18 8 0.01 -0.01 -0.07 0.00 -0.13 -0.08 0.05 -0.06 0.03 + 19 1 -0.05 -0.06 -0.18 -0.01 -0.20 -0.26 -0.03 -0.10 -0.01 + 20 1 -0.16 -0.24 0.05 0.01 -0.22 -0.44 0.05 0.05 -0.20 + 21 6 0.13 0.11 -0.04 -0.12 -0.01 0.07 0.23 0.04 0.00 + 22 1 -0.03 0.24 -0.11 0.06 -0.14 0.14 0.29 0.03 0.03 + 23 1 0.47 0.20 -0.07 -0.19 0.06 0.27 0.25 0.08 0.07 + 24 1 -0.05 0.26 -0.12 -0.25 0.08 0.04 0.16 0.09 -0.00 + 13 14 15 + A A A + Frequencies -- 508.5080 588.1629 632.9317 + Red. masses -- 4.6733 1.9614 4.0348 + Frc consts -- 0.7120 0.3998 0.9523 + IR Inten -- 11.0594 1.1430 8.8550 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.11 0.15 -0.12 0.02 0.03 0.03 -0.01 0.03 0.08 + 2 6 0.05 0.15 -0.07 0.01 0.00 -0.01 -0.00 -0.00 -0.00 + 3 6 0.09 0.08 -0.02 0.01 0.00 -0.00 -0.00 -0.01 -0.01 + 4 7 0.03 -0.17 0.08 -0.01 -0.05 0.08 0.01 0.08 0.06 + 5 6 0.10 -0.09 0.03 -0.07 -0.07 -0.00 0.08 -0.14 -0.20 + 6 6 0.07 -0.03 0.05 -0.09 0.04 -0.11 -0.10 -0.08 -0.06 + 7 6 -0.14 -0.04 0.02 0.11 0.06 -0.07 -0.05 -0.02 0.02 + 8 6 -0.16 -0.20 0.01 0.05 -0.09 0.03 0.01 0.14 -0.01 + 9 1 -0.22 -0.30 -0.03 -0.15 0.00 0.13 0.09 0.00 -0.11 + 10 1 0.14 -0.26 0.02 0.04 -0.07 0.06 0.09 -0.31 -0.23 + 11 6 0.03 0.10 -0.11 -0.07 -0.03 -0.00 0.17 -0.13 -0.08 + 12 1 0.12 0.04 -0.02 -0.06 0.06 0.26 0.02 0.04 0.06 + 13 1 0.06 -0.06 0.07 -0.32 0.26 -0.21 -0.31 -0.08 -0.06 + 14 1 -0.20 0.06 -0.11 -0.12 0.12 0.34 0.10 -0.16 0.02 + 15 1 -0.17 -0.09 0.03 0.44 0.36 -0.09 -0.17 -0.02 -0.02 + 16 1 -0.25 -0.15 -0.05 0.19 -0.18 0.14 -0.04 0.25 -0.12 + 17 8 -0.06 0.21 0.11 0.02 0.03 0.04 0.01 -0.05 0.21 + 18 8 -0.05 0.02 -0.11 0.01 0.04 -0.02 -0.08 0.15 -0.01 + 19 1 -0.02 0.03 -0.13 -0.06 0.03 0.05 0.19 0.36 0.37 + 20 1 0.29 0.17 -0.01 0.04 0.00 -0.04 -0.02 -0.04 -0.07 + 21 6 0.07 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 + 22 1 0.14 -0.09 0.03 0.04 -0.00 0.01 0.02 -0.00 0.01 + 23 1 -0.12 -0.06 0.01 0.02 0.01 0.01 -0.01 0.01 0.02 + 24 1 0.17 -0.10 0.04 0.00 0.01 0.01 -0.04 0.01 0.01 + 16 17 18 + A A A + Frequencies -- 690.9906 712.5793 766.0558 + Red. masses -- 3.8806 1.1301 4.6755 + Frc consts -- 1.0917 0.3381 1.6166 + IR Inten -- 0.5838 104.9826 7.3068 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.26 -0.10 -0.08 0.02 -0.02 -0.05 -0.09 -0.05 -0.08 + 2 6 -0.03 0.05 -0.00 0.00 0.00 0.01 -0.00 0.03 0.01 + 3 6 0.26 -0.13 0.07 -0.02 0.01 -0.01 0.11 -0.06 0.01 + 4 7 0.22 -0.04 -0.01 -0.02 0.00 0.01 0.05 -0.01 0.03 + 5 6 -0.06 -0.05 0.06 -0.01 0.02 0.01 0.01 0.05 -0.01 + 6 6 -0.11 -0.02 -0.04 -0.01 -0.01 -0.01 -0.19 -0.09 -0.09 + 7 6 -0.06 0.05 -0.02 0.01 -0.01 -0.01 -0.04 -0.05 -0.03 + 8 6 0.02 0.14 -0.02 -0.00 -0.02 -0.00 -0.01 0.01 -0.01 + 9 1 -0.03 -0.02 -0.10 -0.02 -0.01 0.01 -0.11 0.03 0.03 + 10 1 -0.14 0.09 0.05 -0.01 -0.02 0.00 -0.08 -0.14 -0.09 + 11 6 -0.19 -0.03 0.02 0.03 0.03 0.00 0.34 0.22 0.01 + 12 1 -0.05 0.04 -0.01 -0.03 -0.03 -0.00 -0.26 -0.16 -0.04 + 13 1 -0.13 0.00 -0.05 0.02 0.01 -0.01 -0.10 -0.01 -0.13 + 14 1 0.14 -0.12 -0.06 -0.04 0.01 0.05 -0.09 -0.15 0.35 + 15 1 -0.24 0.01 -0.07 0.07 0.04 -0.01 0.15 0.20 -0.07 + 16 1 -0.13 0.18 -0.10 0.04 -0.02 0.01 0.04 -0.03 0.04 + 17 8 0.05 0.04 -0.01 0.01 0.01 -0.02 -0.13 0.01 -0.12 + 18 8 0.01 0.00 -0.03 -0.05 -0.03 0.03 -0.00 -0.06 0.18 + 19 1 0.30 0.06 -0.12 0.94 0.22 -0.21 -0.37 -0.26 -0.09 + 20 1 0.35 -0.04 0.16 -0.03 0.02 0.02 0.16 -0.02 0.05 + 21 6 -0.12 -0.01 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 + 22 1 -0.06 -0.12 0.03 -0.02 0.01 -0.01 -0.01 -0.06 0.01 + 23 1 -0.37 -0.08 0.01 0.03 0.00 -0.01 -0.15 -0.03 -0.00 + 24 1 0.03 -0.13 0.06 0.02 0.00 -0.01 0.06 -0.06 0.02 + 19 20 21 + A A A + Frequencies -- 824.1459 836.0776 900.0712 + Red. masses -- 1.7450 2.0782 1.9430 + Frc consts -- 0.6983 0.8559 0.9274 + IR Inten -- 13.4081 7.7764 4.4917 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.02 0.33 0.68 0.05 -0.14 -0.33 0.10 0.06 0.04 + 2 6 -0.00 -0.05 -0.11 0.00 0.03 0.05 -0.01 -0.01 -0.00 + 3 6 0.01 0.06 0.15 -0.03 -0.02 -0.09 -0.06 0.03 -0.00 + 4 7 0.01 -0.00 -0.04 -0.02 0.02 0.02 -0.01 -0.11 -0.01 + 5 6 0.05 0.00 -0.06 0.09 -0.02 -0.11 -0.05 -0.06 0.03 + 6 6 0.01 -0.03 -0.02 0.08 -0.06 -0.06 -0.06 0.08 -0.11 + 7 6 -0.03 -0.03 0.02 -0.02 -0.06 0.05 0.08 0.08 0.07 + 8 6 -0.03 -0.01 -0.00 -0.05 0.00 0.04 0.08 -0.01 0.08 + 9 1 0.03 -0.02 -0.02 0.16 -0.13 -0.09 0.32 -0.30 -0.13 + 10 1 0.12 0.07 -0.01 0.23 0.06 -0.01 0.08 -0.13 0.10 + 11 6 -0.05 0.03 0.03 -0.12 0.04 0.05 0.03 0.04 -0.01 + 12 1 0.06 0.02 0.14 0.22 0.07 0.43 -0.05 0.10 -0.17 + 13 1 -0.17 0.04 -0.05 -0.40 0.20 -0.17 -0.04 -0.02 -0.06 + 14 1 -0.04 -0.03 0.05 -0.00 -0.10 0.10 0.45 -0.14 -0.24 + 15 1 -0.03 0.02 -0.00 -0.11 0.11 -0.06 -0.39 -0.11 -0.01 + 16 1 -0.07 -0.01 -0.02 -0.18 0.15 -0.12 -0.27 0.16 -0.17 + 17 8 0.00 0.02 -0.04 0.01 0.03 -0.06 -0.02 0.03 -0.02 + 18 8 0.02 -0.01 0.05 0.04 -0.00 0.09 -0.00 -0.01 0.02 + 19 1 0.09 -0.01 -0.04 -0.02 -0.07 -0.07 0.02 -0.02 -0.02 + 20 1 0.01 -0.15 -0.27 -0.02 0.10 0.15 -0.01 0.04 -0.02 + 21 6 0.00 -0.01 -0.04 0.00 0.01 0.02 0.01 -0.02 0.00 + 22 1 0.28 -0.01 0.09 -0.15 0.01 -0.05 -0.03 0.05 -0.01 + 23 1 -0.03 0.05 0.11 0.04 -0.02 -0.06 0.14 0.02 -0.00 + 24 1 -0.25 0.05 0.07 0.12 -0.01 -0.04 -0.06 0.05 -0.03 + 22 23 24 + A A A + Frequencies -- 904.8561 948.3658 952.7863 + Red. masses -- 2.2980 2.0960 1.9723 + Frc consts -- 1.1086 1.1107 1.0549 + IR Inten -- 26.0563 11.8981 9.6645 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.09 0.04 0.04 -0.24 -0.05 0.01 -0.33 -0.11 -0.02 + 2 6 0.00 -0.02 -0.00 -0.05 0.02 -0.01 -0.04 0.02 -0.01 + 3 6 -0.05 0.04 0.01 -0.02 -0.04 0.03 0.01 -0.07 0.03 + 4 7 0.02 -0.02 -0.09 -0.03 -0.02 0.01 -0.03 0.02 0.00 + 5 6 0.01 -0.02 0.22 -0.06 -0.00 -0.04 -0.02 0.13 -0.00 + 6 6 0.06 -0.08 -0.01 0.06 -0.10 0.08 0.00 0.07 -0.08 + 7 6 -0.01 -0.05 -0.03 0.17 0.10 -0.06 -0.03 -0.08 0.06 + 8 6 -0.04 0.13 0.01 -0.10 0.05 0.00 0.01 -0.07 0.07 + 9 1 0.11 0.03 -0.08 -0.29 -0.08 -0.03 0.34 -0.16 -0.05 + 10 1 -0.03 -0.01 0.20 -0.15 -0.07 -0.10 -0.00 0.24 0.03 + 11 6 0.07 -0.00 -0.03 0.02 0.01 -0.01 0.03 -0.03 0.01 + 12 1 0.07 -0.09 0.39 -0.11 -0.31 0.32 -0.04 0.03 -0.03 + 13 1 0.04 0.39 -0.21 -0.05 -0.06 0.07 0.08 0.22 -0.15 + 14 1 0.02 -0.20 0.33 0.29 0.08 -0.27 -0.07 -0.09 0.15 + 15 1 0.01 0.37 -0.21 -0.05 0.05 -0.12 -0.06 0.06 -0.01 + 16 1 -0.20 0.18 -0.09 -0.24 0.08 -0.06 -0.10 0.05 -0.07 + 17 8 -0.01 0.00 0.03 -0.01 -0.00 -0.01 0.01 -0.04 0.03 + 18 8 -0.03 -0.02 -0.09 0.00 -0.00 0.03 -0.02 0.01 -0.07 + 19 1 -0.02 0.02 0.01 0.00 0.00 0.02 -0.00 0.04 0.02 + 20 1 -0.09 0.01 -0.03 -0.06 -0.08 -0.02 -0.06 -0.12 0.00 + 21 6 -0.01 -0.02 0.00 0.09 0.05 -0.02 0.08 0.07 -0.03 + 22 1 -0.05 0.05 -0.01 0.26 -0.15 0.04 0.31 -0.21 0.06 + 23 1 0.12 0.02 -0.00 -0.23 -0.04 0.02 -0.37 -0.06 0.02 + 24 1 -0.08 0.05 -0.03 0.24 -0.13 0.09 0.32 -0.18 0.12 + 25 26 27 + A A A + Frequencies -- 975.5097 985.8146 997.6347 + Red. masses -- 2.1290 1.1411 1.7700 + Frc consts -- 1.1937 0.6534 1.0379 + IR Inten -- 1.7096 67.5602 5.3107 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.25 0.05 -0.01 -0.01 0.24 0.49 -0.08 0.03 0.17 + 2 6 0.07 -0.02 0.01 -0.01 -0.01 -0.03 0.01 -0.02 0.00 + 3 6 0.08 0.03 -0.00 -0.00 -0.05 -0.08 0.01 -0.01 -0.02 + 4 7 0.04 0.04 0.03 -0.01 0.00 0.00 0.01 0.04 -0.02 + 5 6 -0.05 0.16 -0.07 0.01 0.02 0.00 -0.11 -0.08 -0.01 + 6 6 0.01 -0.03 -0.00 -0.01 0.01 -0.00 0.08 -0.04 0.04 + 7 6 0.05 0.02 -0.01 0.02 -0.01 0.01 -0.10 0.06 -0.06 + 8 6 -0.07 -0.11 0.07 -0.02 0.01 -0.00 0.11 -0.05 0.05 + 9 1 0.02 -0.30 -0.06 -0.07 0.00 0.00 0.44 -0.10 -0.05 + 10 1 -0.13 0.30 -0.08 0.07 0.04 0.04 -0.29 -0.14 -0.12 + 11 6 0.04 -0.03 0.01 0.00 -0.00 0.00 0.03 0.02 -0.02 + 12 1 -0.23 -0.29 0.21 -0.04 -0.02 -0.02 0.13 0.01 0.14 + 13 1 -0.00 0.08 -0.05 0.01 -0.01 0.00 0.01 0.07 -0.00 + 14 1 -0.00 0.11 -0.14 0.06 -0.05 0.03 -0.39 0.38 -0.22 + 15 1 -0.14 0.11 -0.11 0.03 -0.03 0.02 -0.16 0.25 -0.16 + 16 1 -0.27 0.03 -0.10 -0.01 0.00 0.00 0.13 0.09 -0.07 + 17 8 0.01 -0.05 0.03 0.00 -0.01 0.00 -0.01 0.01 -0.01 + 18 8 -0.02 0.02 -0.05 -0.00 0.00 -0.01 -0.00 -0.00 0.04 + 19 1 -0.01 0.03 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 + 20 1 0.17 0.05 -0.04 0.02 0.37 0.72 -0.04 0.06 0.18 + 21 6 -0.11 -0.05 0.02 0.01 0.00 0.00 -0.00 0.01 -0.01 + 22 1 -0.26 0.15 -0.04 0.01 -0.03 -0.00 0.04 -0.03 0.01 + 23 1 0.20 0.04 -0.01 -0.01 -0.02 -0.03 -0.06 -0.01 0.00 + 24 1 -0.29 0.13 -0.09 0.03 0.00 -0.01 0.00 -0.02 0.02 + 28 29 30 + A A A + Frequencies -- 1066.0523 1071.4642 1111.7799 + Red. masses -- 1.6017 1.8370 1.8094 + Frc consts -- 1.0725 1.2426 1.3177 + IR Inten -- 9.6528 9.4501 9.3571 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.00 0.07 0.12 -0.01 -0.07 -0.15 -0.04 0.04 -0.02 + 2 6 -0.02 -0.05 -0.10 -0.03 0.04 0.08 -0.07 0.03 -0.01 + 3 6 -0.03 0.01 0.02 -0.05 -0.01 -0.03 -0.02 -0.01 0.01 + 4 7 0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.01 + 5 6 0.08 0.04 0.03 0.14 0.05 0.05 0.08 0.00 -0.07 + 6 6 -0.07 -0.05 0.01 -0.10 -0.08 0.01 -0.05 0.07 0.09 + 7 6 -0.02 0.05 -0.02 -0.03 0.07 -0.02 0.00 -0.05 -0.09 + 8 6 0.04 -0.02 -0.00 0.06 -0.02 -0.01 0.00 0.03 0.09 + 9 1 0.11 0.03 0.01 0.18 0.05 0.01 0.13 -0.22 -0.08 + 10 1 0.21 0.06 0.11 0.33 0.11 0.17 -0.08 -0.21 -0.20 + 11 6 -0.01 -0.00 0.01 -0.02 -0.00 0.02 -0.08 -0.03 -0.03 + 12 1 -0.17 -0.16 0.08 -0.26 -0.24 0.11 -0.33 -0.21 -0.19 + 13 1 -0.12 -0.12 0.04 -0.18 -0.19 0.06 0.46 0.11 0.08 + 14 1 -0.09 0.15 -0.14 -0.12 0.21 -0.21 -0.10 -0.08 0.24 + 15 1 -0.10 0.03 -0.04 -0.14 0.04 -0.05 0.12 0.25 -0.18 + 16 1 0.07 -0.02 0.01 0.10 -0.04 0.02 -0.06 0.24 -0.11 + 17 8 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.02 -0.01 + 18 8 0.00 -0.00 -0.02 -0.00 -0.00 -0.04 0.02 -0.00 0.04 + 19 1 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.11 + 20 1 -0.04 -0.06 -0.13 -0.06 0.05 0.10 0.08 0.02 -0.02 + 21 6 0.02 0.06 0.12 0.03 -0.03 -0.09 0.05 -0.04 0.02 + 22 1 -0.49 -0.11 -0.13 0.42 0.06 0.10 0.01 0.06 0.00 + 23 1 0.01 -0.12 -0.25 0.01 0.08 0.18 0.24 0.01 -0.00 + 24 1 0.55 -0.05 -0.15 -0.32 0.01 0.12 -0.00 0.04 -0.04 + 31 32 33 + A A A + Frequencies -- 1126.8761 1176.1237 1197.4638 + Red. masses -- 2.3824 1.3557 1.5772 + Frc consts -- 1.7824 1.1049 1.3325 + IR Inten -- 17.6221 46.7307 25.3824 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.15 -0.12 0.05 0.08 0.02 -0.00 0.18 0.06 -0.05 + 2 6 0.20 -0.10 0.05 0.03 0.00 -0.00 0.03 0.01 -0.01 + 3 6 -0.01 0.06 -0.03 0.04 -0.02 0.00 0.04 -0.03 0.02 + 4 7 0.01 0.07 -0.04 -0.06 -0.02 0.05 -0.06 -0.06 -0.03 + 5 6 0.07 -0.06 0.04 -0.01 0.00 -0.01 -0.06 -0.03 -0.01 + 6 6 -0.06 0.03 0.03 0.02 0.03 -0.01 0.03 0.06 -0.03 + 7 6 0.04 -0.01 -0.04 0.00 -0.00 0.06 0.04 -0.09 0.00 + 8 6 -0.05 -0.05 0.05 0.01 0.01 -0.10 -0.04 0.11 0.05 + 9 1 -0.01 -0.19 -0.03 0.33 0.46 0.07 0.16 0.03 -0.04 + 10 1 0.11 -0.22 0.02 0.05 -0.23 -0.03 0.35 -0.06 0.22 + 11 6 -0.04 -0.01 -0.03 -0.03 -0.02 -0.05 0.02 0.01 0.02 + 12 1 -0.15 -0.06 -0.12 -0.24 -0.27 0.11 -0.21 -0.21 0.06 + 13 1 0.17 0.00 0.04 0.22 0.22 -0.10 -0.07 -0.12 0.05 + 14 1 0.03 -0.03 0.06 0.06 -0.01 -0.05 -0.37 0.37 -0.21 + 15 1 0.06 0.04 -0.05 -0.20 0.12 -0.07 0.32 -0.20 0.15 + 16 1 -0.09 0.08 -0.07 -0.24 -0.38 0.14 0.03 0.26 -0.05 + 17 8 -0.00 0.02 -0.01 -0.00 0.02 -0.01 -0.00 -0.01 0.01 + 18 8 0.01 -0.01 0.03 0.01 -0.01 0.04 -0.01 0.01 -0.01 + 19 1 0.00 0.01 0.07 0.03 0.03 0.14 -0.02 -0.03 -0.11 + 20 1 -0.36 -0.06 0.03 0.12 0.02 0.00 0.16 -0.01 -0.02 + 21 6 -0.12 0.11 -0.05 -0.02 0.01 -0.00 -0.02 0.01 -0.00 + 22 1 0.01 -0.17 -0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 + 23 1 -0.67 -0.03 0.01 -0.07 -0.01 0.00 -0.07 -0.00 0.00 + 24 1 0.02 -0.11 0.13 -0.02 -0.00 0.01 -0.01 -0.00 0.01 + 34 35 36 + A A A + Frequencies -- 1210.6936 1226.0076 1264.9036 + Red. masses -- 2.5089 1.7386 1.2743 + Frc consts -- 2.1667 1.5397 1.2012 + IR Inten -- 55.1004 94.7180 24.6270 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.39 -0.08 0.02 0.14 0.02 -0.02 0.10 0.04 -0.01 + 2 6 -0.08 0.04 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.00 + 3 6 0.03 0.00 -0.00 -0.05 0.01 -0.01 0.02 -0.02 0.01 + 4 7 0.09 0.18 -0.05 0.04 -0.07 0.02 -0.04 0.00 0.02 + 5 6 0.03 -0.06 0.11 -0.04 0.09 -0.01 0.01 0.02 0.02 + 6 6 -0.03 0.02 -0.09 0.03 -0.01 -0.03 -0.03 -0.02 0.04 + 7 6 0.07 -0.04 0.05 -0.05 -0.01 0.04 0.04 -0.02 -0.09 + 8 6 -0.12 -0.08 0.02 0.05 0.04 0.01 -0.03 0.01 0.02 + 9 1 0.08 0.00 0.01 -0.34 -0.17 -0.01 0.42 0.13 -0.01 + 10 1 -0.07 -0.18 0.02 0.04 0.15 0.05 -0.04 0.24 0.03 + 11 6 -0.01 -0.03 -0.09 -0.00 -0.04 -0.12 0.01 -0.01 -0.04 + 12 1 -0.10 -0.06 0.02 -0.01 -0.06 0.11 0.29 0.33 -0.17 + 13 1 -0.02 0.07 -0.12 -0.05 0.05 -0.05 -0.23 -0.29 0.16 + 14 1 -0.17 0.30 -0.27 -0.09 0.05 -0.02 -0.00 -0.01 0.02 + 15 1 0.15 -0.27 0.18 -0.02 -0.08 0.09 0.19 0.07 -0.09 + 16 1 -0.14 -0.05 -0.00 0.23 0.13 -0.02 -0.37 -0.11 0.01 + 17 8 -0.01 0.04 -0.01 -0.02 0.05 -0.03 -0.01 0.02 -0.01 + 18 8 0.02 -0.03 0.05 0.02 -0.06 0.04 0.01 -0.03 0.00 + 19 1 0.03 0.07 0.31 0.08 0.19 0.75 0.05 0.09 0.32 + 20 1 -0.25 -0.09 0.04 0.06 0.05 -0.00 0.13 0.02 -0.00 + 21 6 0.04 -0.06 0.03 -0.01 0.02 -0.01 -0.00 0.00 -0.00 + 22 1 -0.03 0.09 0.01 0.04 -0.04 0.01 0.00 -0.01 -0.00 + 23 1 0.31 0.01 -0.01 -0.07 0.01 0.00 -0.02 -0.00 -0.00 + 24 1 -0.02 0.05 -0.08 0.03 -0.03 0.03 0.00 -0.00 0.00 + 37 38 39 + A A A + Frequencies -- 1297.4749 1316.8899 1328.0087 + Red. masses -- 1.3364 2.2363 1.4035 + Frc consts -- 1.3255 2.2850 1.4583 + IR Inten -- 2.2517 72.2117 21.4739 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.15 -0.05 -0.02 -0.46 -0.24 0.14 0.29 0.11 -0.05 + 2 6 -0.01 0.02 -0.01 0.01 -0.08 0.04 -0.03 -0.00 0.00 + 3 6 0.03 -0.01 0.00 -0.10 0.13 -0.06 -0.04 -0.02 0.01 + 4 7 0.03 0.05 -0.02 0.16 -0.08 0.08 0.05 -0.01 0.01 + 5 6 -0.10 -0.02 -0.04 -0.02 0.02 -0.04 0.01 0.03 -0.02 + 6 6 0.02 0.03 0.06 0.04 0.06 -0.03 -0.09 -0.07 0.02 + 7 6 -0.00 -0.03 -0.01 -0.02 -0.07 -0.02 0.07 -0.07 0.05 + 8 6 0.04 -0.02 -0.02 0.03 0.06 -0.02 0.04 0.04 -0.01 + 9 1 -0.20 -0.08 0.01 0.02 0.12 0.02 -0.24 -0.01 0.02 + 10 1 0.66 0.02 0.39 -0.12 -0.07 -0.10 0.02 -0.07 -0.03 + 11 6 0.02 0.00 -0.02 0.00 0.04 0.07 -0.01 0.00 0.02 + 12 1 -0.00 0.01 -0.04 -0.14 -0.14 0.01 0.25 0.30 -0.19 + 13 1 0.02 -0.11 0.13 -0.21 -0.22 0.09 0.23 0.33 -0.16 + 14 1 0.02 -0.09 0.10 -0.19 0.07 0.01 -0.26 0.35 -0.28 + 15 1 -0.17 0.28 -0.21 0.14 -0.04 0.02 -0.09 0.13 -0.09 + 16 1 -0.17 -0.13 0.00 -0.52 -0.21 0.04 -0.29 -0.08 -0.01 + 17 8 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 + 18 8 -0.00 -0.00 0.01 -0.01 -0.00 -0.03 -0.00 0.01 -0.00 + 19 1 0.01 0.02 0.07 -0.00 0.00 -0.02 -0.02 -0.03 -0.12 + 20 1 -0.21 -0.09 0.04 -0.10 0.15 -0.05 -0.06 -0.02 0.02 + 21 6 0.00 -0.02 0.01 0.01 0.00 -0.00 0.00 0.02 -0.01 + 22 1 -0.02 0.04 0.00 -0.00 -0.03 -0.01 0.06 -0.04 0.01 + 23 1 0.08 0.00 -0.00 0.01 0.00 0.00 -0.02 0.01 -0.00 + 24 1 -0.01 0.02 -0.03 -0.01 -0.02 0.03 0.06 -0.04 0.03 + 40 41 42 + A A A + Frequencies -- 1338.0094 1343.5312 1353.2450 + Red. masses -- 1.4117 1.3861 1.3930 + Frc consts -- 1.4891 1.4741 1.5030 + IR Inten -- 70.0394 47.3012 19.1101 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.62 0.28 -0.13 -0.16 -0.09 0.04 0.02 0.02 0.00 + 2 6 -0.05 0.04 -0.02 0.01 -0.03 0.01 0.01 0.01 -0.01 + 3 6 -0.05 -0.06 0.03 -0.02 0.04 -0.02 0.02 -0.01 0.00 + 4 7 0.11 0.01 0.03 0.00 -0.02 0.03 -0.03 -0.00 -0.01 + 5 6 -0.02 -0.05 -0.01 0.02 -0.13 -0.02 0.04 -0.00 0.04 + 6 6 0.04 0.05 -0.02 -0.03 0.02 0.02 0.02 0.08 -0.03 + 7 6 -0.02 0.00 -0.01 0.03 -0.02 0.03 0.06 -0.10 0.07 + 8 6 -0.02 -0.02 -0.01 -0.03 0.01 -0.02 -0.02 0.01 -0.03 + 9 1 0.12 0.08 0.01 0.03 0.09 0.01 -0.17 -0.00 -0.00 + 10 1 -0.14 0.20 -0.03 -0.09 0.86 0.11 -0.28 -0.11 -0.16 + 11 6 0.01 0.01 0.00 0.03 -0.02 -0.06 -0.01 0.01 0.03 + 12 1 -0.16 -0.16 0.06 -0.09 -0.04 -0.01 -0.05 0.01 -0.04 + 13 1 -0.08 -0.13 0.06 0.19 0.10 -0.02 -0.29 -0.37 0.17 + 14 1 0.04 -0.09 0.09 -0.03 0.07 -0.07 -0.10 0.10 -0.08 + 15 1 0.03 -0.04 0.02 -0.10 0.12 -0.08 -0.36 0.47 -0.33 + 16 1 -0.04 -0.07 0.02 0.14 0.06 -0.01 0.25 0.06 0.01 + 17 8 -0.00 0.00 0.00 -0.01 0.03 -0.00 0.00 0.00 -0.01 + 18 8 -0.00 0.00 0.00 0.00 0.01 0.04 -0.00 -0.01 -0.02 + 19 1 -0.01 -0.02 -0.07 -0.01 -0.05 -0.16 0.01 0.03 0.11 + 20 1 -0.45 -0.20 0.11 0.09 0.08 -0.05 -0.02 -0.03 0.01 + 21 6 -0.01 0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 + 22 1 0.12 -0.04 0.03 -0.03 -0.01 -0.02 -0.02 0.02 -0.01 + 23 1 0.02 0.03 -0.01 -0.03 -0.01 0.00 -0.02 -0.01 0.00 + 24 1 0.11 -0.05 0.01 -0.03 0.00 0.02 -0.02 0.02 -0.01 + 43 44 45 + A A A + Frequencies -- 1369.7314 1386.7453 1403.1380 + Red. masses -- 1.5947 2.7391 1.6606 + Frc consts -- 1.7628 3.1034 1.9263 + IR Inten -- 84.0082 465.5668 51.5613 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.21 -0.00 -0.02 0.04 0.01 -0.00 -0.19 -0.05 0.02 + 2 6 -0.07 -0.09 0.05 -0.00 -0.00 0.00 0.05 0.03 -0.01 + 3 6 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 0.03 -0.01 + 4 7 0.10 0.07 -0.03 -0.01 0.05 0.00 0.08 -0.10 0.04 + 5 6 -0.05 0.00 0.00 0.01 -0.14 -0.07 -0.05 0.07 -0.05 + 6 6 0.00 0.01 0.01 -0.02 -0.01 0.02 -0.03 -0.04 0.03 + 7 6 0.02 -0.00 0.01 0.01 0.02 0.01 0.04 0.00 0.01 + 8 6 -0.08 -0.05 -0.02 -0.02 -0.01 -0.01 -0.14 0.00 -0.02 + 9 1 0.15 0.07 -0.00 0.02 0.02 0.00 0.44 0.18 -0.05 + 10 1 0.17 -0.20 0.09 0.02 0.15 -0.01 0.15 -0.13 0.03 + 11 6 -0.00 0.00 -0.01 0.03 0.11 0.26 -0.00 0.00 0.02 + 12 1 0.02 0.03 -0.01 -0.09 -0.08 -0.04 0.16 0.17 -0.09 + 13 1 -0.01 -0.06 0.04 0.24 0.26 -0.10 0.09 0.12 -0.04 + 14 1 0.07 -0.06 0.03 0.01 0.02 -0.00 0.08 0.01 -0.07 + 15 1 -0.08 0.10 -0.07 -0.02 -0.08 0.05 -0.03 0.10 -0.06 + 16 1 0.24 0.04 0.02 0.04 -0.00 0.00 0.55 0.15 0.07 + 17 8 0.00 -0.01 0.01 -0.02 0.03 -0.05 0.00 -0.01 -0.00 + 18 8 -0.00 0.01 0.01 -0.01 -0.07 -0.15 -0.00 -0.00 -0.01 + 19 1 -0.01 -0.02 -0.06 0.09 0.23 0.76 -0.00 0.02 0.06 + 20 1 0.68 0.27 -0.16 0.11 0.02 -0.02 -0.39 -0.11 0.07 + 21 6 -0.01 0.04 -0.02 -0.02 0.00 -0.00 -0.01 -0.02 0.01 + 22 1 0.19 -0.15 0.06 0.06 -0.01 0.03 -0.02 0.09 0.01 + 23 1 0.10 0.06 -0.02 0.05 0.02 -0.01 0.02 -0.01 0.01 + 24 1 0.18 -0.14 0.08 0.06 -0.02 -0.02 -0.02 0.04 -0.07 + 46 47 48 + A A A + Frequencies -- 1418.0013 1471.6063 1485.1006 + Red. masses -- 1.3528 1.0428 1.0976 + Frc consts -- 1.6027 1.3305 1.4263 + IR Inten -- 8.0331 10.2373 7.0917 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.11 0.06 -0.03 0.00 0.02 0.03 -0.01 -0.00 0.00 + 2 6 -0.05 -0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.00 + 3 6 -0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 4 7 0.04 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 + 5 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 + 6 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.02 + 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 0.02 -0.04 + 8 6 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 + 9 1 0.04 0.00 -0.01 -0.00 -0.00 0.00 0.02 0.06 0.02 + 10 1 0.04 -0.05 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 + 11 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 12 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.09 0.09 0.24 + 13 1 0.01 0.01 -0.00 0.00 -0.00 0.00 0.20 -0.16 0.06 + 14 1 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.32 0.14 0.54 + 15 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.50 -0.41 -0.03 + 16 1 0.04 -0.01 0.01 -0.00 0.00 -0.00 -0.02 0.03 -0.03 + 17 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 18 8 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 19 1 0.00 0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.00 + 20 1 0.09 0.02 -0.02 0.00 0.00 0.01 -0.00 -0.00 0.00 + 21 6 0.16 -0.00 0.00 0.00 -0.02 -0.05 -0.00 -0.00 0.00 + 22 1 -0.50 -0.02 -0.27 -0.27 0.41 -0.13 0.02 0.05 0.01 + 23 1 -0.50 -0.16 0.08 -0.01 0.30 0.64 -0.03 -0.02 -0.00 + 24 1 -0.50 0.20 0.19 0.28 -0.34 0.20 0.01 0.03 -0.05 + 49 50 51 + A A A + Frequencies -- 1492.1529 1497.9224 1521.1780 + Red. masses -- 1.0572 1.0965 1.1014 + Frc consts -- 1.3869 1.4495 1.5016 + IR Inten -- 13.0752 10.7182 12.2371 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.04 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 + 2 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 + 3 6 -0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 4 7 0.02 0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 + 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 + 6 6 0.00 0.00 0.00 -0.05 0.02 -0.06 -0.02 0.01 -0.02 + 7 6 -0.01 -0.00 0.00 -0.03 -0.01 0.01 -0.02 -0.01 0.00 + 8 6 0.00 -0.01 0.00 -0.00 0.02 0.00 0.03 -0.08 0.01 + 9 1 -0.02 0.02 0.02 0.04 -0.20 -0.12 -0.13 0.53 0.36 + 10 1 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.03 -0.00 + 11 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 + 12 1 -0.02 -0.02 -0.03 0.14 0.17 0.58 0.05 0.06 0.18 + 13 1 -0.03 0.02 -0.01 0.50 -0.35 0.13 0.15 -0.12 0.04 + 14 1 0.02 -0.01 -0.04 0.10 -0.05 -0.20 0.06 -0.05 -0.10 + 15 1 0.04 0.03 0.00 0.20 0.14 0.02 0.09 0.08 0.00 + 16 1 -0.03 0.01 -0.02 0.03 -0.17 0.15 -0.13 0.47 -0.45 + 17 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 18 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 19 1 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.03 + 20 1 0.11 0.03 -0.02 -0.00 0.00 -0.00 -0.02 -0.01 0.01 + 21 6 0.01 -0.04 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 22 1 0.20 0.57 0.13 0.01 0.02 0.00 -0.02 -0.02 -0.01 + 23 1 -0.41 -0.14 0.04 -0.02 -0.01 0.00 0.01 0.00 -0.00 + 24 1 0.19 0.28 -0.53 0.01 0.01 -0.02 -0.02 -0.00 0.02 + 52 53 54 + A A A + Frequencies -- 1744.7689 1854.6159 3023.6847 + Red. masses -- 5.6111 10.0736 1.0701 + Frc consts -- 10.0640 20.4146 5.7645 + IR Inten -- 142.8648 548.4542 83.9626 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.45 -0.02 0.02 0.04 -0.00 0.00 0.00 -0.00 0.00 + 2 6 -0.34 -0.25 0.12 -0.02 -0.02 0.01 -0.00 -0.00 0.00 + 3 6 0.35 0.26 -0.13 0.04 0.02 -0.01 0.00 0.00 -0.00 + 4 7 -0.07 -0.05 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 + 5 6 0.00 0.02 -0.00 0.02 -0.06 -0.00 -0.00 -0.00 0.00 + 6 6 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 + 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 + 8 6 -0.02 0.01 0.01 -0.00 -0.00 0.00 0.02 -0.06 -0.04 + 9 1 0.04 0.04 0.02 0.01 0.01 0.01 -0.03 0.09 -0.21 + 10 1 0.03 -0.05 -0.01 -0.02 0.17 0.00 0.01 0.00 -0.02 + 11 6 0.01 -0.03 0.02 -0.20 0.63 -0.31 -0.00 0.00 -0.00 + 12 1 0.02 0.02 0.01 0.01 0.03 0.01 -0.01 0.01 0.00 + 13 1 0.01 0.00 -0.00 0.08 0.02 -0.01 0.00 -0.00 -0.00 + 14 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.02 -0.00 + 15 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.03 -0.07 + 16 1 0.08 0.08 -0.03 0.02 0.01 -0.01 -0.21 0.58 0.74 + 17 8 -0.01 0.02 -0.01 0.13 -0.38 0.20 0.00 -0.00 0.00 + 18 8 -0.00 0.00 -0.00 0.02 -0.06 -0.00 -0.00 0.00 -0.00 + 19 1 0.02 0.01 0.06 0.03 0.16 0.43 0.00 -0.00 0.00 + 20 1 -0.51 0.01 0.01 -0.05 -0.01 0.01 0.00 -0.01 0.01 + 21 6 0.05 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 22 1 0.17 0.05 0.05 0.00 0.00 -0.00 0.01 0.00 -0.01 + 23 1 -0.15 -0.03 0.02 -0.01 -0.00 0.00 0.00 -0.01 0.01 + 24 1 0.17 -0.00 -0.07 0.00 0.00 -0.00 0.00 0.01 0.01 + 55 56 57 + A A A + Frequencies -- 3049.0580 3065.9526 3083.4484 + Red. masses -- 1.0366 1.0840 1.0666 + Frc consts -- 5.6778 6.0037 5.9750 + IR Inten -- 48.5461 10.5566 20.2231 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.00 0.01 -0.00 -0.02 0.04 -0.01 0.00 -0.00 0.00 + 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 4 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 5 6 -0.00 -0.00 0.00 0.04 0.01 -0.07 -0.00 -0.00 0.00 + 6 6 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 + 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.06 + 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 + 9 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.07 -0.14 + 10 1 0.01 0.00 -0.01 -0.47 -0.16 0.85 0.03 0.01 -0.04 + 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 12 1 -0.00 0.00 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 + 13 1 0.00 -0.00 -0.00 0.00 -0.06 -0.12 -0.00 -0.05 -0.12 + 14 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.23 -0.27 -0.11 + 15 1 0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.26 0.36 0.78 + 16 1 -0.00 0.01 0.02 -0.01 0.02 0.02 -0.01 0.01 0.02 + 17 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 18 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 19 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 + 20 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 + 21 6 0.05 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 + 22 1 -0.23 -0.03 0.55 -0.00 0.00 0.01 0.00 0.00 -0.00 + 23 1 -0.12 0.41 -0.19 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 24 1 -0.25 -0.48 -0.35 -0.01 -0.01 -0.01 0.00 0.00 0.00 + 58 59 60 + A A A + Frequencies -- 3100.7007 3100.9405 3122.6418 + Red. masses -- 1.0636 1.0996 1.0949 + Frc consts -- 6.0250 6.2296 6.2901 + IR Inten -- 18.9163 26.4101 31.2684 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 4 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 5 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 6 6 -0.03 0.00 -0.06 -0.01 0.00 -0.01 -0.00 0.00 0.00 + 7 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 + 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.08 + 9 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.19 -0.44 0.83 + 10 1 -0.06 -0.02 0.10 -0.01 -0.00 0.02 0.01 0.00 -0.01 + 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 12 1 0.38 -0.36 -0.03 0.07 -0.07 -0.01 0.01 -0.01 -0.00 + 13 1 -0.01 0.34 0.73 -0.00 0.06 0.13 0.00 -0.02 -0.03 + 14 1 -0.09 -0.10 -0.04 -0.02 -0.02 -0.01 -0.07 -0.08 -0.03 + 15 1 -0.01 0.02 0.05 -0.00 0.00 0.01 -0.03 0.04 0.10 + 16 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.05 0.14 0.15 + 17 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 18 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 19 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 20 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 + 21 6 -0.00 0.01 0.01 0.00 -0.04 -0.08 -0.00 -0.00 -0.00 + 22 1 0.05 0.01 -0.11 -0.29 -0.05 0.64 0.00 -0.00 -0.00 + 23 1 0.00 -0.00 0.01 -0.01 0.03 -0.03 -0.00 0.00 -0.00 + 24 1 -0.05 -0.09 -0.06 0.28 0.51 0.36 0.00 0.00 0.00 + 61 62 63 + A A A + Frequencies -- 3130.6153 3149.3484 3157.3220 + Red. masses -- 1.1012 1.1006 1.1059 + Frc consts -- 6.3586 6.4318 6.4953 + IR Inten -- 21.2796 17.5968 24.7258 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.05 -0.13 0.06 0.00 -0.00 0.00 0.00 -0.01 0.00 + 2 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 4 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 6 6 -0.00 0.00 0.00 -0.04 0.04 0.02 -0.04 0.05 0.04 + 7 6 0.00 0.00 0.00 -0.03 -0.05 -0.03 0.02 0.04 0.03 + 8 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 + 9 1 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.02 -0.04 + 10 1 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.02 0.01 -0.03 + 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 12 1 0.00 -0.00 -0.00 0.42 -0.39 -0.02 0.46 -0.42 -0.02 + 13 1 0.00 -0.00 -0.00 -0.00 -0.10 -0.23 -0.00 -0.18 -0.42 + 14 1 -0.00 -0.00 -0.00 0.47 0.53 0.19 -0.35 -0.39 -0.14 + 15 1 0.00 -0.00 -0.00 -0.08 0.09 0.22 0.09 -0.11 -0.27 + 16 1 -0.00 0.00 0.00 -0.01 0.03 0.03 0.01 -0.03 -0.03 + 17 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 18 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 19 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 20 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 + 21 6 -0.00 -0.08 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 + 22 1 0.14 0.00 -0.32 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 23 1 -0.23 0.76 -0.36 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 24 1 0.12 0.21 0.18 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 64 65 66 + A A A + Frequencies -- 3175.2036 3179.9172 3625.4611 + Red. masses -- 1.0937 1.0866 1.0648 + Frc consts -- 6.4966 6.4734 8.2463 + IR Inten -- 4.7816 31.5323 307.2939 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.31 0.71 -0.34 -0.18 0.42 -0.20 0.00 -0.00 0.00 + 2 6 0.02 -0.06 0.03 0.02 -0.03 0.02 -0.00 -0.00 0.00 + 3 6 -0.01 0.04 -0.02 0.03 -0.06 0.03 0.00 -0.00 -0.00 + 4 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 6 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 9 1 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 0.00 -0.00 + 10 1 0.02 0.01 -0.04 0.01 0.00 -0.01 -0.00 -0.00 0.00 + 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 + 12 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 13 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 14 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 15 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 16 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 + 17 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 18 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.06 0.02 + 19 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.30 0.91 -0.29 + 20 1 0.18 -0.42 0.21 -0.31 0.71 -0.35 -0.00 0.00 -0.00 + 21 6 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 + 22 1 0.02 0.00 -0.05 0.01 0.00 -0.03 -0.00 0.00 0.00 + 23 1 -0.03 0.09 -0.04 -0.02 0.06 -0.03 -0.00 0.00 -0.00 + 24 1 0.02 0.03 0.03 0.01 0.02 0.01 -0.00 -0.00 -0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 1 and mass 1.00783 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 7 and mass 14.00307 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 6 and mass 12.00000 + Atom 12 has atomic number 1 and mass 1.00783 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 1 and mass 1.00783 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 8 and mass 15.99491 + Atom 18 has atomic number 8 and mass 15.99491 + Atom 19 has atomic number 1 and mass 1.00783 + Atom 20 has atomic number 1 and mass 1.00783 + Atom 21 has atomic number 6 and mass 12.00000 + Atom 22 has atomic number 1 and mass 1.00783 + Atom 23 has atomic number 1 and mass 1.00783 + Atom 24 has atomic number 1 and mass 1.00783 + Molecular mass: 155.09463 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 1290.149141993.828632797.28334 + X 0.99871 0.05072 -0.00000 + Y -0.05072 0.99865 -0.01159 + Z -0.00058 0.01157 0.99993 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.06713 0.04344 0.03096 + Rotational constants (GHZ): 1.39886 0.90516 0.64518 + Zero-point vibrational energy 543692.1 (Joules/Mol) + 129.94553 (Kcal/Mol) + Warning -- explicit consideration of 14 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 53.34 110.71 158.10 191.66 202.49 + (Kelvin) 300.50 320.22 393.72 417.34 501.94 + 543.46 599.05 731.63 846.24 910.65 + 994.18 1025.24 1102.18 1185.76 1202.93 + 1295.00 1301.89 1364.49 1370.85 1403.54 + 1418.37 1435.37 1533.81 1541.60 1599.60 + 1621.32 1692.18 1722.88 1741.92 1763.95 + 1819.91 1866.78 1894.71 1910.71 1925.10 + 1933.04 1947.02 1970.74 1995.22 2018.80 + 2040.19 2117.31 2136.73 2146.88 2155.18 + 2188.64 2510.33 2668.38 4350.41 4386.91 + 4411.22 4436.39 4461.22 4461.56 4492.79 + 4504.26 4531.21 4542.68 4568.41 4575.19 + 5216.23 + + Zero-point correction= 0.207081 (Hartree/Particle) + Thermal correction to Energy= 0.218146 + Thermal correction to Enthalpy= 0.219090 + Thermal correction to Gibbs Free Energy= 0.169609 + Sum of electronic and zero-point Energies= -517.670227 + Sum of electronic and thermal Energies= -517.659163 + Sum of electronic and thermal Enthalpies= -517.658218 + Sum of electronic and thermal Free Energies= -517.707700 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 136.889 40.916 104.142 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 41.026 + Rotational 0.889 2.981 30.354 + Vibrational 135.111 34.954 32.761 + Vibration 1 0.594 1.982 5.410 + Vibration 2 0.599 1.965 3.967 + Vibration 3 0.606 1.941 3.271 + Vibration 4 0.613 1.920 2.899 + Vibration 5 0.615 1.913 2.794 + Vibration 6 0.642 1.827 2.054 + Vibration 7 0.648 1.807 1.938 + Vibration 8 0.676 1.722 1.573 + Vibration 9 0.686 1.692 1.474 + Vibration 10 0.726 1.578 1.171 + Vibration 11 0.748 1.518 1.048 + Vibration 12 0.780 1.435 0.904 + Vibration 13 0.864 1.231 0.637 + Vibration 14 0.945 1.057 0.470 + Q Log10(Q) Ln(Q) + Total Bot 0.967001D-78 -78.014573 -179.635194 + Total V=0 0.172254D+18 17.236168 39.687744 + Vib (Bot) 0.132648D-91 -91.877300 -211.555301 + Vib (Bot) 1 0.558242D+01 0.746823 1.719623 + Vib (Bot) 2 0.267757D+01 0.427740 0.984908 + Vib (Bot) 3 0.186386D+01 0.270414 0.622652 + Vib (Bot) 4 0.152914D+01 0.184446 0.424703 + Vib (Bot) 5 0.144449D+01 0.159715 0.367757 + Vib (Bot) 6 0.951387D+00 -0.021643 -0.049834 + Vib (Bot) 7 0.887778D+00 -0.051695 -0.119033 + Vib (Bot) 8 0.704913D+00 -0.151864 -0.349681 + Vib (Bot) 9 0.659257D+00 -0.180946 -0.416643 + Vib (Bot) 10 0.529238D+00 -0.276349 -0.636316 + Vib (Bot) 11 0.479437D+00 -0.319269 -0.735144 + Vib (Bot) 12 0.422889D+00 -0.373773 -0.860645 + Vib (Bot) 13 0.320757D+00 -0.493823 -1.137070 + Vib (Bot) 14 0.256960D+00 -0.590135 -1.358835 + Vib (V=0) 0.236288D+04 3.373442 7.767636 + Vib (V=0) 1 0.610477D+01 0.785669 1.809070 + Vib (V=0) 2 0.322385D+01 0.508375 1.170576 + Vib (V=0) 3 0.242976D+01 0.385564 0.887794 + Vib (V=0) 4 0.210881D+01 0.324037 0.746122 + Vib (V=0) 5 0.202858D+01 0.307192 0.707336 + Vib (V=0) 6 0.157477D+01 0.197218 0.454111 + Vib (V=0) 7 0.151890D+01 0.181528 0.417984 + Vib (V=0) 8 0.136424D+01 0.134889 0.310594 + Vib (V=0) 9 0.132742D+01 0.123007 0.283235 + Vib (V=0) 10 0.122808D+01 0.089225 0.205448 + Vib (V=0) 11 0.119272D+01 0.076538 0.176235 + Vib (V=0) 12 0.115486D+01 0.062528 0.143975 + Vib (V=0) 13 0.109404D+01 0.039034 0.089879 + Vib (V=0) 14 0.106216D+01 0.026192 0.060308 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.759187D+08 7.880349 18.145174 + Rotational 0.960235D+06 5.982378 13.774934 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000004106 0.000000841 0.000009616 + 2 6 -0.000002946 -0.000002909 0.000004108 + 3 6 -0.000000427 0.000007018 -0.000003855 + 4 7 -0.000001848 -0.000006393 0.000001020 + 5 6 -0.000003888 -0.000004411 0.000006147 + 6 6 0.000001198 0.000002166 -0.000003715 + 7 6 0.000007917 0.000005321 -0.000001287 + 8 6 0.000001319 0.000000254 -0.000014181 + 9 1 0.000000761 0.000003191 -0.000014997 + 10 1 -0.000001127 0.000001437 0.000009665 + 11 6 0.000001831 0.000001811 0.000011244 + 12 1 0.000005707 -0.000004819 0.000005819 + 13 1 -0.000006165 0.000001652 0.000005223 + 14 1 0.000001137 0.000003678 -0.000010546 + 15 1 0.000007045 -0.000007024 -0.000009076 + 16 1 -0.000004844 0.000006164 -0.000009201 + 17 8 0.000009142 -0.000012659 0.000010981 + 18 8 0.000013320 -0.000013015 -0.000001039 + 19 1 0.000012574 -0.000006707 0.000000104 + 20 1 -0.000005019 0.000002549 -0.000008131 + 21 6 -0.000007192 0.000007070 0.000001649 + 22 1 -0.000011291 0.000006995 0.000007941 + 23 1 -0.000008667 0.000006487 -0.000002323 + 24 1 -0.000004429 0.000001300 0.000004834 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000014997 RMS 0.000006711 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000006202 RMS 0.000001748 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00059 0.00230 0.00390 0.00491 0.00817 + Eigenvalues --- 0.01060 0.01616 0.02158 0.02341 0.02859 + Eigenvalues --- 0.02988 0.03158 0.04006 0.04060 0.04489 + Eigenvalues --- 0.04649 0.04720 0.05054 0.05521 0.05672 + Eigenvalues --- 0.05751 0.05782 0.06072 0.06325 0.06761 + Eigenvalues --- 0.07569 0.09075 0.09542 0.10975 0.11972 + Eigenvalues --- 0.12641 0.13144 0.14282 0.14601 0.16123 + Eigenvalues --- 0.17004 0.17915 0.20422 0.22541 0.23107 + Eigenvalues --- 0.23205 0.23349 0.25517 0.26106 0.28594 + Eigenvalues --- 0.31260 0.32489 0.32826 0.33305 0.33452 + Eigenvalues --- 0.33555 0.33965 0.34204 0.34298 0.34880 + Eigenvalues --- 0.35011 0.35081 0.35273 0.35689 0.36036 + Eigenvalues --- 0.38148 0.42906 0.43737 0.50455 0.62936 + Eigenvalues --- 0.91059 + Angle between quadratic step and forces= 81.06 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00014936 RMS(Int)= 0.00000001 + Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05128 0.00000 0.00000 0.00000 0.00000 2.05129 + R2 2.52101 -0.00000 0.00000 -0.00001 -0.00001 2.52100 + R3 2.82886 -0.00000 0.00000 0.00000 0.00000 2.82886 + R4 2.63196 -0.00000 0.00000 0.00002 0.00002 2.63198 + R5 2.05159 -0.00000 0.00000 -0.00000 -0.00000 2.05159 + R6 2.74902 0.00000 0.00000 0.00001 0.00001 2.74903 + R7 2.76933 -0.00000 0.00000 -0.00001 -0.00001 2.76932 + R8 2.92050 -0.00000 0.00000 -0.00000 -0.00000 2.92050 + R9 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 + R10 2.88389 -0.00000 0.00000 -0.00001 -0.00001 2.88387 + R11 2.89084 0.00000 0.00000 0.00002 0.00002 2.89085 + R12 2.05556 -0.00000 0.00000 0.00000 0.00000 2.05557 + R13 2.05821 -0.00000 0.00000 -0.00001 -0.00001 2.05820 + R14 2.87153 -0.00000 0.00000 -0.00001 -0.00001 2.87152 + R15 2.05516 -0.00000 0.00000 -0.00000 -0.00000 2.05516 + R16 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 + R17 2.05841 -0.00000 0.00000 -0.00000 -0.00000 2.05841 + R18 2.07146 -0.00000 0.00000 -0.00000 -0.00000 2.07146 + R19 2.27015 -0.00000 0.00000 -0.00000 -0.00000 2.27014 + R20 2.51589 0.00000 0.00000 0.00000 0.00000 2.51589 + R21 1.84387 0.00000 0.00000 0.00000 0.00000 1.84387 + R22 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 + R23 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06057 + R24 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 + A1 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 + A2 2.03994 -0.00000 0.00000 -0.00001 -0.00001 2.03993 + A3 2.14714 0.00000 0.00000 0.00001 0.00001 2.14715 + A4 2.20899 -0.00000 0.00000 -0.00002 -0.00002 2.20897 + A5 2.09572 0.00000 0.00000 0.00003 0.00003 2.09574 + A6 1.97743 -0.00000 0.00000 -0.00001 -0.00001 1.97742 + A7 2.08711 -0.00000 0.00000 -0.00004 -0.00004 2.08707 + A8 2.08192 -0.00000 0.00000 -0.00004 -0.00004 2.08188 + A9 1.93023 0.00000 0.00000 -0.00001 -0.00001 1.93022 + A10 1.82753 -0.00000 0.00000 0.00001 0.00001 1.82754 + A11 1.95522 0.00000 0.00000 -0.00001 -0.00001 1.95521 + A12 1.95046 -0.00000 0.00000 -0.00001 -0.00001 1.95045 + A13 1.93591 0.00000 0.00000 0.00001 0.00001 1.93592 + A14 1.94214 0.00000 0.00000 0.00000 0.00000 1.94215 + A15 1.85474 -0.00000 0.00000 0.00001 0.00001 1.85475 + A16 1.81303 -0.00000 0.00000 0.00002 0.00002 1.81304 + A17 1.95827 0.00000 0.00000 -0.00001 -0.00001 1.95826 + A18 1.89700 0.00000 0.00000 0.00003 0.00003 1.89703 + A19 1.98727 0.00000 0.00000 -0.00005 -0.00005 1.98722 + A20 1.92002 0.00000 0.00000 0.00004 0.00004 1.92006 + A21 1.88631 -0.00000 0.00000 -0.00002 -0.00002 1.88629 + A22 1.78550 0.00000 0.00000 0.00003 0.00003 1.78553 + A23 1.96703 -0.00000 0.00000 -0.00004 -0.00004 1.96699 + A24 1.92921 -0.00000 0.00000 0.00001 0.00001 1.92922 + A25 1.96837 -0.00000 0.00000 -0.00002 -0.00002 1.96835 + A26 1.91692 0.00000 0.00000 0.00002 0.00002 1.91695 + A27 1.89518 0.00000 0.00000 -0.00001 -0.00001 1.89517 + A28 1.78450 -0.00001 0.00000 -0.00002 -0.00002 1.78448 + A29 1.92327 0.00000 0.00000 -0.00001 -0.00001 1.92326 + A30 1.93905 0.00000 0.00000 0.00001 0.00001 1.93905 + A31 1.98638 0.00000 0.00000 0.00001 0.00001 1.98639 + A32 1.93336 0.00000 0.00000 0.00002 0.00002 1.93337 + A33 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 + A34 2.14341 -0.00000 0.00000 -0.00000 -0.00000 2.14340 + A35 2.01712 -0.00000 0.00000 -0.00002 -0.00002 2.01710 + A36 2.12224 0.00001 0.00000 0.00002 0.00002 2.12226 + A37 1.86859 0.00001 0.00000 0.00003 0.00003 1.86862 + A38 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94306 + A39 1.93994 -0.00000 0.00000 -0.00000 -0.00000 1.93994 + A40 1.94258 -0.00000 0.00000 -0.00001 -0.00001 1.94257 + A41 1.88559 0.00000 0.00000 0.00001 0.00001 1.88560 + A42 1.86433 0.00000 0.00000 0.00000 0.00000 1.86433 + A43 1.88524 0.00000 0.00000 0.00000 0.00000 1.88524 + D1 -0.03156 0.00000 0.00000 -0.00000 -0.00000 -0.03157 + D2 -3.12052 -0.00000 0.00000 -0.00002 -0.00002 -3.12054 + D3 3.08722 0.00000 0.00000 0.00001 0.00001 3.08723 + D4 -0.00174 -0.00000 0.00000 -0.00001 -0.00001 -0.00174 + D5 -1.03648 0.00000 0.00000 -0.00001 -0.00001 -1.03649 + D6 -3.13951 -0.00000 0.00000 -0.00002 -0.00002 -3.13953 + D7 1.04142 0.00000 0.00000 -0.00002 -0.00002 1.04140 + D8 2.12724 -0.00000 0.00000 -0.00002 -0.00002 2.12722 + D9 0.02421 -0.00000 0.00000 -0.00003 -0.00003 0.02418 + D10 -2.07805 -0.00000 0.00000 -0.00003 -0.00003 -2.07807 + D11 0.29333 -0.00000 0.00000 -0.00004 -0.00004 0.29329 + D12 2.76218 -0.00000 0.00000 -0.00020 -0.00020 2.76198 + D13 -2.89785 -0.00000 0.00000 -0.00003 -0.00003 -2.89788 + D14 -0.42900 0.00000 0.00000 -0.00018 -0.00018 -0.42919 + D15 2.66641 -0.00000 0.00000 0.00010 0.00010 2.66651 + D16 0.56689 -0.00000 0.00000 0.00010 0.00010 0.56699 + D17 -1.51232 -0.00000 0.00000 0.00011 0.00011 -1.51221 + D18 0.14428 0.00000 0.00000 0.00025 0.00025 0.14454 + D19 -1.95524 -0.00000 0.00000 0.00025 0.00025 -1.95499 + D20 2.24874 0.00000 0.00000 0.00026 0.00026 2.24899 + D21 -3.05686 0.00000 0.00000 -0.00001 -0.00001 -3.05687 + D22 1.10867 0.00000 0.00000 -0.00000 -0.00000 1.10867 + D23 -0.99367 0.00000 0.00000 0.00000 0.00000 -0.99367 + D24 -0.53265 -0.00000 0.00000 -0.00016 -0.00016 -0.53281 + D25 -2.65031 -0.00000 0.00000 -0.00015 -0.00015 -2.65046 + D26 1.53054 -0.00000 0.00000 -0.00015 -0.00015 1.53039 + D27 0.30146 0.00000 0.00000 -0.00025 -0.00025 0.30121 + D28 2.45570 -0.00000 0.00000 -0.00030 -0.00030 2.45540 + D29 -1.74245 -0.00000 0.00000 -0.00031 -0.00031 -1.74277 + D30 2.41379 0.00000 0.00000 -0.00025 -0.00025 2.41354 + D31 -1.71515 -0.00000 0.00000 -0.00031 -0.00031 -1.71546 + D32 0.36988 -0.00000 0.00000 -0.00032 -0.00032 0.36956 + D33 -1.80851 0.00000 0.00000 -0.00024 -0.00024 -1.80875 + D34 0.34574 -0.00000 0.00000 -0.00029 -0.00029 0.34544 + D35 2.43077 -0.00000 0.00000 -0.00031 -0.00031 2.43046 + D36 2.92411 0.00000 0.00000 -0.00010 -0.00010 2.92402 + D37 -0.24811 -0.00000 0.00000 -0.00015 -0.00015 -0.24827 + D38 -1.32288 0.00000 0.00000 -0.00009 -0.00009 -1.32297 + D39 1.78808 -0.00000 0.00000 -0.00015 -0.00015 1.78793 + D40 0.78636 0.00000 0.00000 -0.00008 -0.00008 0.78629 + D41 -2.38587 -0.00000 0.00000 -0.00013 -0.00013 -2.38600 + D42 -0.61493 -0.00000 0.00000 0.00015 0.00015 -0.61478 + D43 -2.73351 -0.00000 0.00000 0.00017 0.00017 -2.73334 + D44 1.42540 0.00000 0.00000 0.00020 0.00020 1.42560 + D45 -2.75011 -0.00000 0.00000 0.00018 0.00018 -2.74993 + D46 1.41450 0.00000 0.00000 0.00020 0.00020 1.41470 + D47 -0.70977 0.00000 0.00000 0.00023 0.00023 -0.70955 + D48 1.41287 -0.00000 0.00000 0.00021 0.00021 1.41308 + D49 -0.70571 0.00000 0.00000 0.00023 0.00023 -0.70547 + D50 -2.82998 0.00000 0.00000 0.00026 0.00026 -2.82972 + D51 0.69501 0.00000 0.00000 -0.00000 -0.00000 0.69501 + D52 2.76861 -0.00000 0.00000 -0.00003 -0.00003 2.76858 + D53 -1.37222 0.00000 0.00000 -0.00001 -0.00001 -1.37223 + D54 2.81266 -0.00000 0.00000 -0.00004 -0.00004 2.81262 + D55 -1.39692 -0.00000 0.00000 -0.00006 -0.00006 -1.39699 + D56 0.74543 0.00000 0.00000 -0.00004 -0.00004 0.74539 + D57 -1.35413 -0.00000 0.00000 -0.00004 -0.00004 -1.35418 + D58 0.71947 -0.00000 0.00000 -0.00007 -0.00007 0.71940 + D59 2.86182 -0.00000 0.00000 -0.00005 -0.00005 2.86177 + D60 0.06795 0.00000 0.00000 0.00007 0.00007 0.06803 + D61 -3.10387 -0.00000 0.00000 0.00002 0.00002 -3.10385 + Item Value Threshold Converged? + Maximum Force 0.000006 0.000450 YES + RMS Force 0.000002 0.000300 YES + Maximum Displacement 0.000610 0.001800 YES + RMS Displacement 0.000149 0.001200 YES + Predicted change in Energy=-1.963611D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! + ! R2 R(2,3) 1.3341 -DE/DX = 0.0 ! + ! R3 R(2,21) 1.497 -DE/DX = 0.0 ! + ! R4 R(3,4) 1.3928 -DE/DX = 0.0 ! + ! R5 R(3,20) 1.0857 -DE/DX = 0.0 ! + ! R6 R(4,5) 1.4547 -DE/DX = 0.0 ! + ! R7 R(4,8) 1.4655 -DE/DX = 0.0 ! + ! R8 R(5,6) 1.5455 -DE/DX = 0.0 ! + ! R9 R(5,10) 1.0932 -DE/DX = 0.0 ! + ! R10 R(5,11) 1.5261 -DE/DX = 0.0 ! + ! R11 R(6,7) 1.5298 -DE/DX = 0.0 ! + ! R12 R(6,12) 1.0878 -DE/DX = 0.0 ! + ! R13 R(6,13) 1.0892 -DE/DX = 0.0 ! + ! R14 R(7,8) 1.5195 -DE/DX = 0.0 ! + ! R15 R(7,14) 1.0875 -DE/DX = 0.0 ! + ! R16 R(7,15) 1.0913 -DE/DX = 0.0 ! + ! R17 R(8,9) 1.0893 -DE/DX = 0.0 ! + ! R18 R(8,16) 1.0962 -DE/DX = 0.0 ! + ! R19 R(11,17) 1.2013 -DE/DX = 0.0 ! + ! R20 R(11,18) 1.3314 -DE/DX = 0.0 ! + ! R21 R(18,19) 0.9757 -DE/DX = 0.0 ! + ! R22 R(21,22) 1.0922 -DE/DX = 0.0 ! + ! R23 R(21,23) 1.0904 -DE/DX = 0.0 ! + ! R24 R(21,24) 1.0925 -DE/DX = 0.0 ! + ! A1 A(1,2,3) 120.0861 -DE/DX = 0.0 ! + ! A2 A(1,2,21) 116.88 -DE/DX = 0.0 ! + ! A3 A(3,2,21) 123.0218 -DE/DX = 0.0 ! + ! A4 A(2,3,4) 126.5658 -DE/DX = 0.0 ! + ! A5 A(2,3,20) 120.0756 -DE/DX = 0.0 ! + ! A6 A(4,3,20) 113.2985 -DE/DX = 0.0 ! + ! A7 A(3,4,5) 119.5826 -DE/DX = 0.0 ! + ! A8 A(3,4,8) 119.2852 -DE/DX = 0.0 ! + ! A9 A(5,4,8) 110.5942 -DE/DX = 0.0 ! + ! A10 A(4,5,6) 104.7099 -DE/DX = 0.0 ! + ! A11 A(4,5,10) 112.0259 -DE/DX = 0.0 ! + ! A12 A(4,5,11) 111.7529 -DE/DX = 0.0 ! + ! A13 A(6,5,10) 110.9197 -DE/DX = 0.0 ! + ! A14 A(6,5,11) 111.2767 -DE/DX = 0.0 ! + ! A15 A(10,5,11) 106.2688 -DE/DX = 0.0 ! + ! A16 A(5,6,7) 103.8789 -DE/DX = 0.0 ! + ! A17 A(5,6,12) 112.2008 -DE/DX = 0.0 ! + ! A18 A(5,6,13) 108.6902 -DE/DX = 0.0 ! + ! A19 A(7,6,12) 113.862 -DE/DX = 0.0 ! + ! A20 A(7,6,13) 110.0088 -DE/DX = 0.0 ! + ! A21 A(12,6,13) 108.0776 -DE/DX = 0.0 ! + ! A22 A(6,7,8) 102.3017 -DE/DX = 0.0 ! + ! A23 A(6,7,14) 112.7023 -DE/DX = 0.0 ! + ! A24 A(6,7,15) 110.5356 -DE/DX = 0.0 ! + ! A25 A(8,7,14) 112.7794 -DE/DX = 0.0 ! + ! A26 A(8,7,15) 109.8316 -DE/DX = 0.0 ! + ! A27 A(14,7,15) 108.5856 -DE/DX = 0.0 ! + ! A28 A(4,8,7) 102.2442 -DE/DX = 0.0 ! + ! A29 A(4,8,9) 110.1953 -DE/DX = 0.0 ! + ! A30 A(4,8,16) 111.0991 -DE/DX = 0.0 ! + ! A31 A(7,8,9) 113.811 -DE/DX = 0.0 ! + ! A32 A(7,8,16) 110.7732 -DE/DX = 0.0 ! + ! A33 A(9,8,16) 108.6348 -DE/DX = 0.0 ! + ! A34 A(5,11,17) 122.8082 -DE/DX = 0.0 ! + ! A35 A(5,11,18) 115.5724 -DE/DX = 0.0 ! + ! A36 A(17,11,18) 121.5954 -DE/DX = 0.0 ! + ! A37 A(11,18,19) 107.0623 -DE/DX = 0.0 ! + ! A38 A(2,21,22) 111.3297 -DE/DX = 0.0 ! + ! A39 A(2,21,23) 111.1503 -DE/DX = 0.0 ! + ! A40 A(2,21,24) 111.3017 -DE/DX = 0.0 ! + ! A41 A(22,21,23) 108.0364 -DE/DX = 0.0 ! + ! A42 A(22,21,24) 106.8182 -DE/DX = 0.0 ! + ! A43 A(23,21,24) 108.0161 -DE/DX = 0.0 ! + ! D1 D(1,2,3,4) -1.8085 -DE/DX = 0.0 ! + ! D2 D(1,2,3,20) -178.7927 -DE/DX = 0.0 ! + ! D3 D(21,2,3,4) 176.8847 -DE/DX = 0.0 ! + ! D4 D(21,2,3,20) -0.0995 -DE/DX = 0.0 ! + ! D5 D(1,2,21,22) -59.3858 -DE/DX = 0.0 ! + ! D6 D(1,2,21,23) -179.8808 -DE/DX = 0.0 ! + ! D7 D(1,2,21,24) 59.6689 -DE/DX = 0.0 ! + ! D8 D(3,2,21,22) 121.882 -DE/DX = 0.0 ! + ! D9 D(3,2,21,23) 1.3869 -DE/DX = 0.0 ! + ! D10 D(3,2,21,24) -119.0633 -DE/DX = 0.0 ! + ! D11 D(2,3,4,5) 16.8068 -DE/DX = 0.0 ! + ! D12 D(2,3,4,8) 158.2613 -DE/DX = 0.0 ! + ! D13 D(20,3,4,5) -166.0345 -DE/DX = 0.0 ! + ! D14 D(20,3,4,8) -24.58 -DE/DX = 0.0 ! + ! D15 D(3,4,5,6) 152.774 -DE/DX = 0.0 ! + ! D16 D(3,4,5,10) 32.4804 -DE/DX = 0.0 ! + ! D17 D(3,4,5,11) -86.6496 -DE/DX = 0.0 ! + ! D18 D(8,4,5,6) 8.2669 -DE/DX = 0.0 ! + ! D19 D(8,4,5,10) -112.0267 -DE/DX = 0.0 ! + ! D20 D(8,4,5,11) 128.8432 -DE/DX = 0.0 ! + ! D21 D(3,4,8,7) -175.1453 -DE/DX = 0.0 ! + ! D22 D(3,4,8,9) 63.5221 -DE/DX = 0.0 ! + ! D23 D(3,4,8,16) -56.933 -DE/DX = 0.0 ! + ! D24 D(5,4,8,7) -30.5187 -DE/DX = 0.0 ! + ! D25 D(5,4,8,9) -151.8513 -DE/DX = 0.0 ! + ! D26 D(5,4,8,16) 87.6936 -DE/DX = 0.0 ! + ! D27 D(4,5,6,7) 17.2723 -DE/DX = 0.0 ! + ! D28 D(4,5,6,12) 140.7014 -DE/DX = 0.0 ! + ! D29 D(4,5,6,13) -99.8352 -DE/DX = 0.0 ! + ! D30 D(10,5,6,7) 138.2999 -DE/DX = 0.0 ! + ! D31 D(10,5,6,12) -98.271 -DE/DX = 0.0 ! + ! D32 D(10,5,6,13) 21.1924 -DE/DX = 0.0 ! + ! D33 D(11,5,6,7) -103.6198 -DE/DX = 0.0 ! + ! D34 D(11,5,6,12) 19.8093 -DE/DX = 0.0 ! + ! D35 D(11,5,6,13) 139.2727 -DE/DX = 0.0 ! + ! D36 D(4,5,11,17) 167.5394 -DE/DX = 0.0 ! + ! D37 D(4,5,11,18) -14.2159 -DE/DX = 0.0 ! + ! D38 D(6,5,11,17) -75.7955 -DE/DX = 0.0 ! + ! D39 D(6,5,11,18) 102.4492 -DE/DX = 0.0 ! + ! D40 D(10,5,11,17) 45.0552 -DE/DX = 0.0 ! + ! D41 D(10,5,11,18) -136.7 -DE/DX = 0.0 ! + ! D42 D(5,6,7,8) -35.2331 -DE/DX = 0.0 ! + ! D43 D(5,6,7,14) -156.6187 -DE/DX = 0.0 ! + ! D44 D(5,6,7,15) 81.6696 -DE/DX = 0.0 ! + ! D45 D(12,6,7,8) -157.5698 -DE/DX = 0.0 ! + ! D46 D(12,6,7,14) 81.0446 -DE/DX = 0.0 ! + ! D47 D(12,6,7,15) -40.6671 -DE/DX = 0.0 ! + ! D48 D(13,6,7,8) 80.9515 -DE/DX = 0.0 ! + ! D49 D(13,6,7,14) -40.434 -DE/DX = 0.0 ! + ! D50 D(13,6,7,15) -162.1458 -DE/DX = 0.0 ! + ! D51 D(6,7,8,4) 39.821 -DE/DX = 0.0 ! + ! D52 D(6,7,8,9) 158.6298 -DE/DX = 0.0 ! + ! D53 D(6,7,8,16) -78.6226 -DE/DX = 0.0 ! + ! D54 D(14,7,8,4) 161.1535 -DE/DX = 0.0 ! + ! D55 D(14,7,8,9) -80.0377 -DE/DX = 0.0 ! + ! D56 D(14,7,8,16) 42.7099 -DE/DX = 0.0 ! + ! D57 D(15,7,8,4) -77.5862 -DE/DX = 0.0 ! + ! D58 D(15,7,8,9) 41.2226 -DE/DX = 0.0 ! + ! D59 D(15,7,8,16) 163.9702 -DE/DX = 0.0 ! + ! D60 D(5,11,18,19) 3.8935 -DE/DX = 0.0 ! + ! D61 D(17,11,18,19) -177.8385 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.253666D+01 0.644755D+01 0.215067D+02 + x 0.145164D+01 0.368969D+01 0.123075D+02 + y -0.141960D+01 -0.360825D+01 -0.120358D+02 + z -0.152057D+01 -0.386491D+01 -0.128920D+02 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.134065D+03 0.198664D+02 0.221043D+02 + aniso 0.405920D+02 0.601511D+01 0.669271D+01 + xx 0.131836D+03 0.195360D+02 0.217367D+02 + yx 0.360363D+01 0.534003D+00 0.594159D+00 + yy 0.156554D+03 0.231989D+02 0.258123D+02 + zx -0.855421D+01 -0.126760D+01 -0.141040D+01 + zy -0.157861D+01 -0.233926D+00 -0.260278D+00 + zz 0.113806D+03 0.168643D+02 0.187640D+02 + + ---------------------------------------------------------------------- + + Dipole orientation: + 1 0.30919975 -3.50780012 -2.46269733 + 6 1.29894887 -3.79438108 -0.68899245 + 6 1.38453780 -1.94619296 1.02342493 + 7 0.35732038 0.46487471 0.78091035 + 6 -1.52527781 0.94874823 -1.16300173 + 6 -3.12244819 3.15785731 -0.11505208 + 6 -1.47377253 4.27172101 1.98211344 + 6 -0.19535271 1.93742312 3.06024436 + 1 1.54384176 2.34081032 4.08471448 + 1 -2.70569368 -0.70689759 -1.52751933 + 6 -0.30590701 1.64217434 -3.68274245 + 1 -3.63323182 4.50910769 -1.57743674 + 1 -4.85890800 2.39510953 0.68440863 + 1 -2.56511187 5.30151099 3.38646483 + 1 -0.05622046 5.54276526 1.18980138 + 1 -1.48139184 0.91024722 4.31801195 + 8 -1.46666492 1.71450533 -5.63235184 + 8 2.13676863 2.23590108 -3.58020274 + 1 2.68341939 1.97854280 -1.83814018 + 1 2.40582346 -2.22003378 2.78155703 + 6 2.56782844 -6.29593100 -0.32207481 + 1 1.21274188 -7.84868587 -0.43422735 + 1 3.50060877 -6.39444694 1.51264177 + 1 3.98908767 -6.63697582 -1.78007316 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.253666D+01 0.644755D+01 0.215067D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.253666D+01 0.644755D+01 0.215067D+02 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.134065D+03 0.198664D+02 0.221043D+02 + aniso 0.405920D+02 0.601511D+01 0.669271D+01 + xx 0.119922D+03 0.177706D+02 0.197725D+02 + yx -0.144808D+02 -0.214583D+01 -0.238756D+01 + yy 0.146673D+03 0.217347D+02 0.241832D+02 + zx 0.419565D+01 0.621731D+00 0.691769D+00 + zy 0.118855D+02 0.176124D+01 0.195965D+01 + zz 0.135600D+03 0.200938D+02 0.223574D+02 + + 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0.00000249,0.00000415,0.00000071,0.00000319,0.00001592,0.00000882,0.00 + 000928,-0.00000520,-0.00000108,0.00000809,-0.00000934,-0.00001710,0.00 + 007241,0.00001454,-0.00001706,-0.00002312,-0.00001906,-0.00009104,-0.0 + 0005522,0.00000734,0.00008835,0.00007492,0.00005889,0.00008185,0.00022 + 101,-0.03155398,-0.12853667,-0.18833625,-0.00359131,-0.01614209,-0.019 + 12453,-0.00152907,-0.00432858,-0.00653964,0.03487764,0.13880052,0.2027 + 5964\\0.00000411,-0.00000084,-0.00000962,0.00000295,0.00000291,-0.0000 + 0411,0.00000043,-0.00000702,0.00000385,0.00000185,0.00000639,-0.000001 + 02,0.00000389,0.00000441,-0.00000615,-0.00000120,-0.00000217,0.0000037 + 1,-0.00000792,-0.00000532,0.00000129,-0.00000132,-0.00000025,0.0000141 + 8,-0.00000076,-0.00000319,0.00001500,0.00000113,-0.00000144,-0.0000096 + 6,-0.00000183,-0.00000181,-0.00001124,-0.00000571,0.00000482,-0.000005 + 82,0.00000617,-0.00000165,-0.00000522,-0.00000114,-0.00000368,0.000010 + 55,-0.00000704,0.00000702,0.00000908,0.00000484,-0.00000616,0.00000920 + ,-0.00000914,0.00001266,-0.00001098,-0.00001332,0.00001301,0.00000104, + -0.00001257,0.00000671,-0.00000010,0.00000502,-0.00000255,0.00000813,0 + .00000719,-0.00000707,-0.00000165,0.00001129,-0.00000700,-0.00000794,0 + .00000867,-0.00000649,0.00000232,0.00000443,-0.00000130,-0.00000483\\\ + @ + + + HE THAT FOLLOWS NATURE IS NEVER LOST. + + -- BACON + Job cpu time: 0 days 10 hours 25 minutes 33.2 seconds. + Elapsed time: 0 days 0 hours 26 minutes 7.3 seconds. + File lengths (MBytes): RWF= 1160 Int= 0 D2E= 0 Chk= 40 Scr= 16 + Normal termination of Gaussian 16 at Mon Dec 31 13:34:17 2018. diff --git a/goodvibes/examples/gconf_ee_boltz/aminox_cat_conf65_S.log b/goodvibes/examples/gconf_ee_boltz/aminox_cat_conf65_S.log new file mode 100755 index 0000000..d7523b2 --- /dev/null +++ b/goodvibes/examples/gconf_ee_boltz/aminox_cat_conf65_S.log @@ -0,0 +1,9199 @@ + Entering Gaussian System, Link 0=/projects/jvalegre@colostate.edu/g16/g16 + Initial command: + /projects/jvalegre@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-78939.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/" + Entering Link 1 = /projects/jvalegre@colostate.edu/g16/l1.exe PID= 78940. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 31-Dec-2018 + ****************************************** + %mem=96GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ---------------------------------------------------------------------- + #opt=(maxcycles=200) freq=noraman def2tzvpp empiricaldispersion=gd3 m0 + 62x scrf=(solvent=Chloroform,smd) + ---------------------------------------------------------------------- + 1/6=200,18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=44,7=202,11=2,25=1,30=1,70=32201,71=1,72=7,74=-55,124=31/1,2,3; + 4//1; + 5/5=2,38=5,53=7/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=44,7=202,11=2,25=1,30=1,70=32205,71=1,72=7,74=-55,124=31/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=7/2; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ----------------- + aminox_cat_conf65 + ----------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + H 2.3312 -0.9032 0.9521 + C 2.3573 -0.3067 0.0451 + C 1.2214 0.1466 -0.4973 + N -0.071 -0.0389 -0.0416 + C -1.2843 0.4163 -0.7918 + C -2.373 -0.5641 -0.3575 + C -1.9775 -0.9132 1.0692 + C -0.4581 -1.0068 0.9984 + H -0.0024 -0.7671 1.9646 + H -1.1137 0.3835 -1.8734 + C -1.661 1.8539 -0.402 + H -3.3853 -0.1531 -0.4141 + H -2.3325 -1.4656 -0.9809 + H -2.2753 -0.1079 1.7514 + H -2.4358 -1.8421 1.4201 + H -0.1538 -2.0162 0.6981 + O -2.6197 2.4685 -0.846 + O -0.8169 2.3763 0.5255 + H -0.1361 1.6835 0.7085 + H 1.2683 0.7487 -1.4061 + C 3.7134 -0.045 -0.5255 + H 4.3294 0.4853 0.2071 + H 4.2047 -0.9924 -0.7671 + H 3.6707 0.5595 -1.437 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0859 estimate D2E/DX2 ! + ! R2 R(2,3) 1.3379 estimate D2E/DX2 ! + ! R3 R(2,21) 1.4943 estimate D2E/DX2 ! + ! R4 R(3,4) 1.3829 estimate D2E/DX2 ! + ! R5 R(3,20) 1.0912 estimate D2E/DX2 ! + ! R6 R(4,5) 1.4974 estimate D2E/DX2 ! + ! R7 R(4,8) 1.4725 estimate D2E/DX2 ! + ! R8 R(5,6) 1.5281 estimate D2E/DX2 ! + ! R9 R(5,10) 1.0955 estimate D2E/DX2 ! + ! R10 R(5,11) 1.5364 estimate D2E/DX2 ! + ! R11 R(6,7) 1.5211 estimate D2E/DX2 ! + ! R12 R(6,12) 1.094 estimate D2E/DX2 ! + ! R13 R(6,13) 1.0968 estimate D2E/DX2 ! + ! R14 R(7,8) 1.5239 estimate D2E/DX2 ! + ! R15 R(7,14) 1.0966 estimate D2E/DX2 ! + ! R16 R(7,15) 1.0936 estimate D2E/DX2 ! + ! R17 R(8,9) 1.0948 estimate D2E/DX2 ! + ! R18 R(8,16) 1.0962 estimate D2E/DX2 ! + ! R19 R(11,17) 1.2223 estimate D2E/DX2 ! + ! R20 R(11,18) 1.3586 estimate D2E/DX2 ! + ! R21 R(18,19) 0.9884 estimate D2E/DX2 ! + ! R22 R(21,22) 1.0942 estimate D2E/DX2 ! + ! R23 R(21,23) 1.0942 estimate D2E/DX2 ! + ! R24 R(21,24) 1.0946 estimate D2E/DX2 ! + ! A1 A(1,2,3) 120.2877 estimate D2E/DX2 ! + ! A2 A(1,2,21) 115.9094 estimate D2E/DX2 ! + ! A3 A(3,2,21) 123.8029 estimate D2E/DX2 ! + ! A4 A(2,3,4) 127.9102 estimate D2E/DX2 ! + ! A5 A(2,3,20) 119.2173 estimate D2E/DX2 ! + ! A6 A(4,3,20) 112.87 estimate D2E/DX2 ! + ! A7 A(3,4,5) 123.4627 estimate D2E/DX2 ! + ! A8 A(3,4,8) 124.5131 estimate D2E/DX2 ! + ! A9 A(5,4,8) 109.9174 estimate D2E/DX2 ! + ! A10 A(4,5,6) 103.8783 estimate D2E/DX2 ! + ! A11 A(4,5,10) 111.0622 estimate D2E/DX2 ! + ! A12 A(4,5,11) 110.8552 estimate D2E/DX2 ! + ! A13 A(6,5,10) 111.861 estimate D2E/DX2 ! + ! A14 A(6,5,11) 110.7037 estimate D2E/DX2 ! + ! A15 A(10,5,11) 108.4633 estimate D2E/DX2 ! + ! A16 A(5,6,7) 103.2131 estimate D2E/DX2 ! + ! A17 A(5,6,12) 113.7975 estimate D2E/DX2 ! + ! A18 A(5,6,13) 109.846 estimate D2E/DX2 ! + ! A19 A(7,6,12) 112.0448 estimate D2E/DX2 ! + ! A20 A(7,6,13) 109.5644 estimate D2E/DX2 ! + ! A21 A(12,6,13) 108.2731 estimate D2E/DX2 ! + ! A22 A(6,7,8) 103.2827 estimate D2E/DX2 ! + ! A23 A(6,7,14) 110.1414 estimate D2E/DX2 ! + ! A24 A(6,7,15) 112.7629 estimate D2E/DX2 ! + ! A25 A(8,7,14) 110.1671 estimate D2E/DX2 ! + ! A26 A(8,7,15) 112.3682 estimate D2E/DX2 ! + ! A27 A(14,7,15) 108.079 estimate D2E/DX2 ! + ! A28 A(4,8,7) 104.7466 estimate D2E/DX2 ! + ! A29 A(4,8,9) 111.7135 estimate D2E/DX2 ! + ! A30 A(4,8,16) 109.8042 estimate D2E/DX2 ! + ! A31 A(7,8,9) 111.1336 estimate D2E/DX2 ! + ! A32 A(7,8,16) 110.2461 estimate D2E/DX2 ! + ! A33 A(9,8,16) 109.1363 estimate D2E/DX2 ! + ! A34 A(5,11,17) 124.795 estimate D2E/DX2 ! + ! A35 A(5,11,18) 112.3753 estimate D2E/DX2 ! + ! A36 A(17,11,18) 122.8187 estimate D2E/DX2 ! + ! A37 A(11,18,19) 106.549 estimate D2E/DX2 ! + ! A38 A(2,21,22) 109.8825 estimate D2E/DX2 ! + ! A39 A(2,21,23) 109.8853 estimate D2E/DX2 ! + ! A40 A(2,21,24) 112.2898 estimate D2E/DX2 ! + ! A41 A(22,21,23) 108.3405 estimate D2E/DX2 ! + ! A42 A(22,21,24) 108.1703 estimate D2E/DX2 ! + ! A43 A(23,21,24) 108.1689 estimate D2E/DX2 ! + ! D1 D(1,2,3,4) 0.3015 estimate D2E/DX2 ! + ! D2 D(1,2,3,20) 179.6916 estimate D2E/DX2 ! + ! D3 D(21,2,3,4) -179.7444 estimate D2E/DX2 ! + ! D4 D(21,2,3,20) -0.3543 estimate D2E/DX2 ! + ! D5 D(1,2,21,22) -59.5977 estimate D2E/DX2 ! + ! D6 D(1,2,21,23) 59.522 estimate D2E/DX2 ! + ! D7 D(1,2,21,24) 179.9622 estimate D2E/DX2 ! + ! D8 D(3,2,21,22) 120.4464 estimate D2E/DX2 ! + ! D9 D(3,2,21,23) -120.4339 estimate D2E/DX2 ! + ! D10 D(3,2,21,24) 0.0063 estimate D2E/DX2 ! + ! D11 D(2,3,4,5) -174.606 estimate D2E/DX2 ! + ! D12 D(2,3,4,8) -12.7905 estimate D2E/DX2 ! + ! D13 D(20,3,4,5) 5.9716 estimate D2E/DX2 ! + ! D14 D(20,3,4,8) 167.7871 estimate D2E/DX2 ! + ! D15 D(3,4,5,6) 151.731 estimate D2E/DX2 ! + ! D16 D(3,4,5,10) 31.3224 estimate D2E/DX2 ! + ! D17 D(3,4,5,11) -89.3334 estimate D2E/DX2 ! + ! D18 D(8,4,5,6) -12.3956 estimate D2E/DX2 ! + ! D19 D(8,4,5,10) -132.8043 estimate D2E/DX2 ! + ! D20 D(8,4,5,11) 106.5399 estimate D2E/DX2 ! + ! D21 D(3,4,8,7) -175.7265 estimate D2E/DX2 ! + ! D22 D(3,4,8,9) 63.868 estimate D2E/DX2 ! + ! D23 D(3,4,8,16) -57.3594 estimate D2E/DX2 ! + ! D24 D(5,4,8,7) -11.8026 estimate D2E/DX2 ! + ! D25 D(5,4,8,9) -132.2081 estimate D2E/DX2 ! + ! D26 D(5,4,8,16) 106.5645 estimate D2E/DX2 ! + ! D27 D(4,5,6,7) 31.5743 estimate D2E/DX2 ! + ! D28 D(4,5,6,12) 153.2361 estimate D2E/DX2 ! + ! D29 D(4,5,6,13) -85.1972 estimate D2E/DX2 ! + ! D30 D(10,5,6,7) 151.442 estimate D2E/DX2 ! + ! D31 D(10,5,6,12) -86.8961 estimate D2E/DX2 ! + ! D32 D(10,5,6,13) 34.6705 estimate D2E/DX2 ! + ! D33 D(11,5,6,7) -87.4651 estimate D2E/DX2 ! + ! D34 D(11,5,6,12) 34.1968 estimate D2E/DX2 ! + ! D35 D(11,5,6,13) 155.7635 estimate D2E/DX2 ! + ! D36 D(4,5,11,17) -178.901 estimate D2E/DX2 ! + ! D37 D(4,5,11,18) -0.0831 estimate D2E/DX2 ! + ! D38 D(6,5,11,17) -64.1685 estimate D2E/DX2 ! + ! D39 D(6,5,11,18) 114.6494 estimate D2E/DX2 ! + ! D40 D(10,5,11,17) 58.9146 estimate D2E/DX2 ! + ! D41 D(10,5,11,18) -122.2676 estimate D2E/DX2 ! + ! D42 D(5,6,7,8) -38.9691 estimate D2E/DX2 ! + ! D43 D(5,6,7,14) 78.6695 estimate D2E/DX2 ! + ! D44 D(5,6,7,15) -160.5095 estimate D2E/DX2 ! + ! D45 D(12,6,7,8) -161.8056 estimate D2E/DX2 ! + ! D46 D(12,6,7,14) -44.1671 estimate D2E/DX2 ! + ! D47 D(12,6,7,15) 76.6539 estimate D2E/DX2 ! + ! D48 D(13,6,7,8) 78.0015 estimate D2E/DX2 ! + ! D49 D(13,6,7,14) -164.3599 estimate D2E/DX2 ! + ! D50 D(13,6,7,15) -43.539 estimate D2E/DX2 ! + ! D51 D(6,7,8,4) 31.3909 estimate D2E/DX2 ! + ! D52 D(6,7,8,9) 152.1812 estimate D2E/DX2 ! + ! D53 D(6,7,8,16) -86.676 estimate D2E/DX2 ! + ! D54 D(14,7,8,4) -86.2296 estimate D2E/DX2 ! + ! D55 D(14,7,8,9) 34.5606 estimate D2E/DX2 ! + ! D56 D(14,7,8,16) 155.7034 estimate D2E/DX2 ! + ! D57 D(15,7,8,4) 153.1973 estimate D2E/DX2 ! + ! D58 D(15,7,8,9) -86.0125 estimate D2E/DX2 ! + ! D59 D(15,7,8,16) 35.1303 estimate D2E/DX2 ! + ! D60 D(5,11,18,19) 1.286 estimate D2E/DX2 ! + ! D61 D(17,11,18,19) -179.8692 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 144 maximum allowed number of steps= 144. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.331200 -0.903200 0.952100 + 2 6 0 2.357300 -0.306700 0.045100 + 3 6 0 1.221400 0.146600 -0.497300 + 4 7 0 -0.071000 -0.038900 -0.041600 + 5 6 0 -1.284300 0.416300 -0.791800 + 6 6 0 -2.373000 -0.564100 -0.357500 + 7 6 0 -1.977500 -0.913200 1.069200 + 8 6 0 -0.458100 -1.006800 0.998400 + 9 1 0 -0.002400 -0.767100 1.964600 + 10 1 0 -1.113700 0.383500 -1.873400 + 11 6 0 -1.661000 1.853900 -0.402000 + 12 1 0 -3.385300 -0.153100 -0.414100 + 13 1 0 -2.332500 -1.465600 -0.980900 + 14 1 0 -2.275300 -0.107900 1.751400 + 15 1 0 -2.435800 -1.842100 1.420100 + 16 1 0 -0.153800 -2.016200 0.698100 + 17 8 0 -2.619700 2.468500 -0.846000 + 18 8 0 -0.816900 2.376300 0.525500 + 19 1 0 -0.136100 1.683500 0.708500 + 20 1 0 1.268300 0.748700 -1.406100 + 21 6 0 3.713400 -0.045000 -0.525500 + 22 1 0 4.329400 0.485300 0.207100 + 23 1 0 4.204700 -0.992400 -0.767100 + 24 1 0 3.670700 0.559500 -1.437000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085883 0.000000 + 3 C 2.105824 1.337889 0.000000 + 4 N 2.739529 2.444560 1.382885 0.000000 + 5 C 4.225412 3.805835 2.537322 1.497366 0.000000 + 6 C 4.894848 4.754375 3.666654 2.382191 1.528093 + 7 C 4.310303 4.495232 3.716189 2.373398 2.389857 + 8 C 2.791607 3.053751 2.527483 1.472507 2.431591 + 9 H 2.547424 3.076464 2.897151 2.135373 3.262123 + 10 H 4.637498 4.025526 2.720747 2.149683 1.095463 + 11 C 5.037147 4.584193 3.351445 2.498135 1.536405 + 12 H 5.925160 5.762978 4.617188 3.337122 2.209315 + 13 H 5.079654 4.938618 3.932336 2.834103 2.162413 + 14 H 4.742491 4.940846 4.165133 2.842279 2.779340 + 15 H 4.881070 5.217460 4.583281 3.313665 3.364346 + 16 H 2.734686 3.107157 2.828049 2.112753 3.068369 + 17 O 6.254034 5.767697 4.501873 3.664695 2.449032 + 18 O 4.565922 4.183876 3.189412 2.590591 2.407352 + 19 H 3.583005 3.258533 2.378828 1.879774 2.274876 + 20 H 3.069143 2.098993 1.091165 2.067825 2.646436 + 21 C 2.197791 1.494349 2.499514 3.815217 5.026004 + 22 H 2.544752 2.131358 3.204772 4.438486 5.702297 + 23 H 2.544329 2.131370 3.204714 4.440397 5.666936 + 24 H 3.105085 2.161468 2.655672 4.038012 4.998881 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.521106 0.000000 + 8 C 2.387737 1.523926 0.000000 + 9 H 3.324621 2.173501 1.094834 0.000000 + 10 H 2.186718 3.329636 3.257297 4.158018 0.000000 + 11 C 2.521041 3.149832 3.404658 3.901460 2.150961 + 12 H 1.094018 2.181704 3.360426 4.180816 2.752755 + 13 H 1.096800 2.152692 2.764327 3.820110 2.387719 + 14 H 2.159890 1.096627 2.162694 2.376147 3.837963 + 15 H 2.190226 1.093629 2.187888 2.715426 4.189079 + 16 H 2.854424 2.163378 1.096206 1.785272 3.645899 + 17 O 3.081583 3.939074 4.489102 5.021836 2.769623 + 18 O 3.441960 3.530356 3.434783 3.551814 3.132741 + 19 H 3.345412 3.203702 2.724966 2.757010 3.051542 + 20 H 4.010246 4.407294 3.441491 3.908190 2.454723 + 21 C 6.110806 5.973540 4.544089 4.530916 5.030044 + 22 H 6.807509 6.517362 5.076679 4.839608 5.828051 + 23 H 6.604343 6.449641 4.985870 5.021219 5.603783 + 24 H 6.241323 6.352326 5.042961 5.179036 4.807484 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.646017 0.000000 + 13 H 3.435858 1.775474 0.000000 + 14 H 2.977105 2.433831 3.051571 0.000000 + 15 H 4.192944 2.668063 2.432535 1.772842 0.000000 + 16 H 4.296457 3.892393 2.805162 3.041679 2.399816 + 17 O 1.222283 2.765044 3.946875 3.674634 4.873428 + 18 O 1.358552 3.725237 4.396189 3.130657 4.606088 + 19 H 1.894087 3.897516 4.194649 2.978747 4.269057 + 20 H 3.287930 4.842861 4.248492 4.822932 5.331042 + 21 C 5.701337 7.100397 6.227231 6.407243 6.695341 + 22 H 6.174865 7.765954 7.042604 6.808730 7.256452 + 23 H 6.530020 7.644418 6.557790 7.008251 7.042874 + 24 H 5.583343 7.165282 6.351966 6.779840 7.156818 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.345787 0.000000 + 18 O 4.445621 2.267069 0.000000 + 19 H 3.699757 3.033309 0.988408 0.000000 + 20 H 3.754291 4.288119 3.275396 2.705129 0.000000 + 21 C 4.509774 6.821185 5.243178 4.396489 2.717339 + 22 H 5.157292 7.302882 5.491964 4.650567 3.470177 + 23 H 4.710785 7.652221 6.183480 5.308520 3.473067 + 24 H 5.081307 6.600204 5.224052 4.512014 2.410037 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.094247 0.000000 + 23 H 1.094218 1.774320 0.000000 + 24 H 1.094566 1.772697 1.772658 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.859081 0.953859 0.770731 + 2 6 0 -2.759814 0.092465 0.117058 + 3 6 0 -1.557835 -0.266886 -0.347767 + 4 7 0 -0.336712 0.332648 -0.099195 + 5 6 0 0.938048 -0.082973 -0.765791 + 6 6 0 1.777330 1.193923 -0.780268 + 7 6 0 1.332347 1.916796 0.481956 + 8 6 0 -0.168522 1.656093 0.524089 + 9 1 0 -0.542827 1.669829 1.552859 + 10 1 0 0.749085 -0.458389 -1.777420 + 11 6 0 1.641700 -1.186374 0.039144 + 12 1 0 2.856221 1.012948 -0.791111 + 13 1 0 1.521103 1.797980 -1.659150 + 14 1 0 1.817558 1.475470 1.360814 + 15 1 0 1.568984 2.984364 0.463919 + 16 1 0 -0.701691 2.413313 -0.062439 + 17 8 0 2.709883 -1.697410 -0.263845 + 18 8 0 0.954164 -1.527084 1.160248 + 19 1 0 0.134601 -0.974613 1.166698 + 20 1 0 -1.477539 -1.138433 -0.999379 + 21 6 0 -4.026974 -0.629580 -0.208570 + 22 1 0 -4.493540 -0.995689 0.711027 + 23 1 0 -4.726944 0.051249 -0.702358 + 24 1 0 -3.858989 -1.485245 -0.870155 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.7275261 0.7234823 0.5816666 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 639.5920316838 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 639.5911354334 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 639.5865708929 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18785 LenP2D= 39583. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.51D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9441228. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1742. + Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1109 372. + Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1742. + Iteration 1 A^-1*A deviation from orthogonality is 8.04D-15 for 1009 919. + Error on total polarization charges = 0.03668 + SCF Done: E(RM062X) = -517.869570483 A.U. after 13 cycles + NFock= 13 Conv=0.56D-08 -V/T= 2.0055 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.86 + (included in total energy above) + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.66528 -19.62034 -14.77151 -10.67904 -10.59600 + Alpha occ. eigenvalues -- -10.56992 -10.56983 -10.54435 -10.53846 -10.52368 + Alpha occ. eigenvalues -- -10.52257 -1.22056 -1.13753 -1.06378 -0.91769 + Alpha occ. eigenvalues -- -0.85909 -0.85041 -0.77125 -0.71957 -0.68975 + Alpha occ. eigenvalues -- -0.67589 -0.63218 -0.61995 -0.58802 -0.54995 + Alpha occ. eigenvalues -- -0.54297 -0.52471 -0.51650 -0.49274 -0.48359 + Alpha occ. eigenvalues -- -0.47388 -0.45585 -0.45417 -0.43279 -0.42048 + Alpha occ. eigenvalues -- -0.41198 -0.41036 -0.40521 -0.39074 -0.38038 + Alpha occ. eigenvalues -- -0.35222 -0.25239 + Alpha virt. eigenvalues -- 0.03509 0.06255 0.06758 0.09087 0.09305 + Alpha virt. eigenvalues -- 0.10108 0.11424 0.12085 0.12596 0.14515 + Alpha virt. eigenvalues -- 0.14672 0.15345 0.15927 0.16648 0.17098 + Alpha virt. eigenvalues -- 0.18588 0.18812 0.19076 0.20817 0.21178 + Alpha virt. eigenvalues -- 0.23006 0.23470 0.23770 0.24564 0.25683 + Alpha virt. eigenvalues -- 0.26250 0.27211 0.28827 0.29968 0.30589 + Alpha virt. eigenvalues -- 0.30861 0.32202 0.32645 0.33806 0.35015 + Alpha virt. eigenvalues -- 0.35381 0.36295 0.38662 0.40121 0.40344 + Alpha virt. eigenvalues -- 0.40729 0.41297 0.41937 0.43203 0.43567 + Alpha virt. eigenvalues -- 0.44146 0.44594 0.45716 0.45878 0.46672 + Alpha virt. eigenvalues -- 0.46988 0.48089 0.48373 0.49173 0.49280 + Alpha virt. eigenvalues -- 0.49341 0.50943 0.51951 0.52258 0.52629 + Alpha virt. eigenvalues -- 0.53712 0.54327 0.55963 0.56151 0.57399 + Alpha virt. eigenvalues -- 0.58509 0.58996 0.59967 0.61917 0.62738 + Alpha virt. eigenvalues -- 0.64047 0.65195 0.66587 0.67356 0.69255 + Alpha virt. eigenvalues -- 0.69685 0.70283 0.71973 0.73336 0.74443 + Alpha virt. eigenvalues -- 0.75317 0.77389 0.78797 0.81785 0.83805 + Alpha virt. eigenvalues -- 0.83878 0.85183 0.86168 0.87237 0.88177 + Alpha virt. eigenvalues -- 0.88564 0.91376 0.91767 0.92883 0.95105 + Alpha virt. eigenvalues -- 0.95576 0.96720 0.97702 0.98277 0.99083 + Alpha virt. eigenvalues -- 0.99889 1.00218 1.01795 1.02531 1.03668 + Alpha virt. eigenvalues -- 1.04450 1.05428 1.05826 1.07192 1.09713 + Alpha virt. eigenvalues -- 1.11303 1.11894 1.12237 1.13436 1.13828 + Alpha virt. eigenvalues -- 1.14210 1.15870 1.16743 1.17348 1.18042 + Alpha virt. eigenvalues -- 1.19524 1.20556 1.21774 1.22396 1.25157 + Alpha virt. eigenvalues -- 1.25718 1.27193 1.27790 1.28793 1.29747 + Alpha virt. eigenvalues -- 1.31623 1.32986 1.35333 1.35637 1.36733 + Alpha virt. eigenvalues -- 1.38482 1.40306 1.40730 1.41822 1.42356 + Alpha virt. eigenvalues -- 1.43357 1.45963 1.46781 1.48227 1.48633 + Alpha virt. eigenvalues -- 1.49352 1.49744 1.50242 1.50993 1.52221 + Alpha virt. eigenvalues -- 1.54010 1.55278 1.55365 1.56893 1.57605 + Alpha virt. eigenvalues -- 1.58595 1.60089 1.60744 1.61661 1.63018 + Alpha virt. eigenvalues -- 1.65744 1.65993 1.66244 1.67368 1.70317 + Alpha virt. eigenvalues -- 1.71294 1.72158 1.72300 1.74998 1.76873 + Alpha virt. eigenvalues -- 1.78969 1.79941 1.80583 1.82926 1.85033 + Alpha virt. eigenvalues -- 1.86173 1.89190 1.91389 1.93378 1.93457 + Alpha virt. eigenvalues -- 1.95925 2.00050 2.01804 2.03803 2.06961 + Alpha virt. eigenvalues -- 2.07429 2.09397 2.10527 2.13792 2.15362 + Alpha virt. eigenvalues -- 2.16741 2.18493 2.20280 2.22969 2.25567 + Alpha virt. eigenvalues -- 2.26682 2.29415 2.30683 2.33319 2.36787 + Alpha virt. eigenvalues -- 2.39519 2.41689 2.43076 2.45572 2.48308 + Alpha virt. eigenvalues -- 2.49071 2.51527 2.52059 2.53153 2.55275 + Alpha virt. eigenvalues -- 2.57177 2.58367 2.60203 2.61416 2.62213 + Alpha virt. eigenvalues -- 2.63437 2.64761 2.65949 2.67643 2.70079 + Alpha virt. eigenvalues -- 2.71126 2.73549 2.73850 2.74531 2.75972 + Alpha virt. eigenvalues -- 2.77459 2.78939 2.79878 2.80251 2.82466 + Alpha virt. eigenvalues -- 2.83743 2.84213 2.85268 2.87606 2.88986 + Alpha virt. eigenvalues -- 2.89454 2.91918 2.92901 2.94090 2.94874 + Alpha virt. eigenvalues -- 2.95702 2.96278 2.96646 2.98325 2.99357 + Alpha virt. eigenvalues -- 2.99963 3.01624 3.02030 3.02895 3.03588 + Alpha virt. eigenvalues -- 3.04714 3.05716 3.07897 3.08830 3.10342 + Alpha virt. eigenvalues -- 3.11146 3.12360 3.13599 3.13926 3.15774 + Alpha virt. eigenvalues -- 3.16508 3.17039 3.18559 3.19274 3.20758 + Alpha virt. eigenvalues -- 3.20806 3.21302 3.23287 3.23576 3.24466 + Alpha virt. eigenvalues -- 3.26545 3.28148 3.28900 3.29820 3.30281 + Alpha virt. eigenvalues -- 3.31035 3.33104 3.33430 3.35093 3.36298 + Alpha virt. eigenvalues -- 3.37643 3.39578 3.39922 3.41998 3.43139 + Alpha virt. eigenvalues -- 3.43694 3.44754 3.46063 3.47387 3.47886 + Alpha virt. eigenvalues -- 3.49326 3.50568 3.51453 3.52108 3.53811 + Alpha virt. eigenvalues -- 3.55386 3.55784 3.56427 3.57547 3.58627 + Alpha virt. eigenvalues -- 3.59075 3.60132 3.61180 3.62631 3.63060 + Alpha virt. eigenvalues -- 3.65301 3.66647 3.68369 3.69478 3.69737 + Alpha virt. eigenvalues -- 3.72342 3.72599 3.74169 3.75409 3.76173 + Alpha virt. eigenvalues -- 3.78368 3.79986 3.80565 3.81581 3.81700 + Alpha virt. eigenvalues -- 3.83490 3.84736 3.86541 3.87081 3.88190 + Alpha virt. eigenvalues -- 3.88846 3.89857 3.91822 3.92110 3.93414 + Alpha virt. eigenvalues -- 3.94561 3.95236 3.98566 3.98820 3.99293 + Alpha virt. eigenvalues -- 4.00654 4.01317 4.02899 4.03762 4.04465 + Alpha virt. eigenvalues -- 4.05004 4.05729 4.07310 4.07696 4.08625 + Alpha virt. eigenvalues -- 4.11356 4.12886 4.13694 4.14818 4.15948 + Alpha virt. eigenvalues -- 4.17055 4.17875 4.18516 4.20006 4.21532 + Alpha virt. eigenvalues -- 4.23265 4.25327 4.26395 4.28130 4.29273 + Alpha virt. eigenvalues -- 4.30475 4.31401 4.32897 4.33644 4.35366 + Alpha virt. eigenvalues -- 4.36921 4.39300 4.40476 4.40838 4.42670 + Alpha virt. eigenvalues -- 4.44279 4.45258 4.47735 4.48401 4.50629 + Alpha virt. eigenvalues -- 4.52575 4.57227 4.57795 4.60213 4.60557 + Alpha virt. eigenvalues -- 4.62858 4.65922 4.66838 4.67886 4.69597 + Alpha virt. eigenvalues -- 4.70161 4.72534 4.73398 4.74222 4.75254 + Alpha virt. eigenvalues -- 4.77792 4.78900 4.79871 4.82275 4.84903 + Alpha virt. eigenvalues -- 4.85799 4.86445 4.88289 4.89871 4.94081 + Alpha virt. eigenvalues -- 4.95861 4.96009 4.98547 5.02451 5.03103 + Alpha virt. eigenvalues -- 5.05664 5.07747 5.10060 5.12335 5.14080 + Alpha virt. eigenvalues -- 5.15440 5.17626 5.19429 5.20258 5.21316 + Alpha virt. eigenvalues -- 5.23651 5.23946 5.26748 5.29464 5.29637 + Alpha virt. eigenvalues -- 5.30562 5.31181 5.32484 5.32742 5.35591 + Alpha virt. eigenvalues -- 5.36684 5.37737 5.39044 5.41661 5.45444 + Alpha virt. eigenvalues -- 5.47701 5.48215 5.50118 5.51775 5.54086 + Alpha virt. eigenvalues -- 5.55322 5.55779 5.57500 5.59276 5.60552 + Alpha virt. eigenvalues -- 5.61224 5.62899 5.65397 5.68020 5.70349 + Alpha virt. eigenvalues -- 5.71857 5.76568 5.83304 5.89427 5.91392 + Alpha virt. eigenvalues -- 5.93811 6.01578 6.06179 6.15818 6.29550 + Alpha virt. eigenvalues -- 6.31639 6.33970 6.43563 6.47416 6.52868 + Alpha virt. eigenvalues -- 6.61970 6.74954 6.77344 6.82468 6.83540 + Alpha virt. eigenvalues -- 6.98838 7.06903 7.13679 7.34125 7.48983 + Alpha virt. eigenvalues -- 23.04592 23.11085 23.36612 23.47070 23.53471 + Alpha virt. eigenvalues -- 23.55836 23.61246 23.72692 33.37992 44.05031 + Alpha virt. eigenvalues -- 44.15132 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 H 0.510399 0.418528 -0.036931 -0.002322 0.000289 -0.000014 + 2 C 0.418528 5.154330 0.598932 -0.077409 -0.005503 -0.000083 + 3 C -0.036931 0.598932 4.957476 0.317240 -0.070858 0.011358 + 4 N -0.002322 -0.077409 0.317240 6.846266 0.125334 -0.029587 + 5 C 0.000289 -0.005503 -0.070858 0.125334 5.598666 0.173309 + 6 C -0.000014 -0.000083 0.011358 -0.029587 0.173309 5.179000 + 7 C 0.000035 0.001336 0.002950 -0.034056 -0.007669 0.176282 + 8 C 0.004159 -0.004919 -0.071368 0.229180 -0.044201 -0.032690 + 9 H -0.001433 -0.004046 0.007924 -0.053004 0.005797 0.011556 + 10 H -0.000020 0.000811 -0.011427 -0.019585 0.422608 -0.026307 + 11 C -0.000009 0.001862 0.013527 -0.027815 0.202448 -0.008831 + 12 H 0.000002 0.000038 0.000040 0.004809 -0.034956 0.435691 + 13 H -0.000005 0.000014 -0.000058 0.001375 -0.044532 0.444279 + 14 H -0.000020 0.000038 -0.000734 -0.002363 0.022080 -0.065706 + 15 H 0.000014 -0.000022 -0.000274 0.005395 0.006747 -0.035424 + 16 H -0.002771 0.009889 -0.009816 -0.046910 -0.001528 -0.009053 + 17 O 0.000000 -0.000021 -0.000404 0.008888 -0.115196 -0.001460 + 18 O 0.000035 0.000833 0.008766 -0.030644 -0.123432 -0.007241 + 19 H -0.000109 -0.005100 -0.002993 0.041479 -0.006243 -0.000341 + 20 H 0.003169 -0.032104 0.411892 -0.019130 -0.001853 0.000680 + 21 C -0.018000 0.277315 -0.063505 0.005396 -0.000093 0.000034 + 22 H -0.002973 -0.049019 -0.004864 0.000130 -0.000068 -0.000000 + 23 H -0.002120 -0.047991 -0.003226 -0.000170 0.000078 -0.000003 + 24 H 0.003890 -0.064788 0.009681 0.000467 0.000184 0.000004 + 7 8 9 10 11 12 + 1 H 0.000035 0.004159 -0.001433 -0.000020 -0.000009 0.000002 + 2 C 0.001336 -0.004919 -0.004046 0.000811 0.001862 0.000038 + 3 C 0.002950 -0.071368 0.007924 -0.011427 0.013527 0.000040 + 4 N -0.034056 0.229180 -0.053004 -0.019585 -0.027815 0.004809 + 5 C -0.007669 -0.044201 0.005797 0.422608 0.202448 -0.034956 + 6 C 0.176282 -0.032690 0.011556 -0.026307 -0.008831 0.435691 + 7 C 5.146622 0.217816 -0.043825 0.012342 -0.014174 -0.045062 + 8 C 0.217816 5.082977 0.441844 0.001243 -0.002480 0.010019 + 9 H -0.043825 0.441844 0.536972 -0.000763 0.002794 -0.000177 + 10 H 0.012342 0.001243 -0.000763 0.494739 -0.047917 0.002055 + 11 C -0.014174 -0.002480 0.002794 -0.047917 4.489441 -0.003755 + 12 H -0.045062 0.010019 -0.000177 0.002055 -0.003755 0.495837 + 13 H -0.044423 -0.000927 -0.000140 -0.008777 0.001812 -0.012412 + 14 H 0.460837 -0.057065 -0.008253 0.000189 -0.004952 -0.003320 + 15 H 0.442143 -0.039115 0.000495 -0.000137 0.000136 -0.001585 + 16 H -0.012731 0.419829 -0.040311 0.001730 -0.001640 -0.000307 + 17 O 0.000944 -0.000653 -0.000024 0.004722 0.702601 0.009823 + 18 O 0.004589 0.005087 0.000667 0.003886 0.359488 0.001081 + 19 H 0.001199 -0.001920 -0.003533 0.001573 -0.035847 -0.000274 + 20 H -0.000451 0.006829 -0.000428 0.001811 -0.004458 -0.000026 + 21 C 0.000017 -0.000439 -0.000123 -0.000020 -0.000059 -0.000001 + 22 H 0.000010 -0.000023 -0.000170 0.000017 -0.000011 0.000000 + 23 H -0.000013 -0.000020 0.000126 -0.000026 0.000009 0.000000 + 24 H -0.000002 0.000082 -0.000014 0.000001 -0.000025 -0.000000 + 13 14 15 16 17 18 + 1 H -0.000005 -0.000020 0.000014 -0.002771 0.000000 0.000035 + 2 C 0.000014 0.000038 -0.000022 0.009889 -0.000021 0.000833 + 3 C -0.000058 -0.000734 -0.000274 -0.009816 -0.000404 0.008766 + 4 N 0.001375 -0.002363 0.005395 -0.046910 0.008888 -0.030644 + 5 C -0.044532 0.022080 0.006747 -0.001528 -0.115196 -0.123432 + 6 C 0.444279 -0.065706 -0.035424 -0.009053 -0.001460 -0.007241 + 7 C -0.044423 0.460837 0.442143 -0.012731 0.000944 0.004589 + 8 C -0.000927 -0.057065 -0.039115 0.419829 -0.000653 0.005087 + 9 H -0.000140 -0.008253 0.000495 -0.040311 -0.000024 0.000667 + 10 H -0.008777 0.000189 -0.000137 0.001730 0.004722 0.003886 + 11 C 0.001812 -0.004952 0.000136 -0.001640 0.702601 0.359488 + 12 H -0.012412 -0.003320 -0.001585 -0.000307 0.009823 0.001081 + 13 H 0.528936 0.005164 -0.005879 0.000667 -0.000511 -0.000517 + 14 H 0.005164 0.527703 -0.013853 0.005224 -0.000201 0.001498 + 15 H -0.005879 -0.013853 0.512342 -0.005494 -0.000064 0.000139 + 16 H 0.000667 0.005224 -0.005494 0.542488 0.000032 -0.000143 + 17 O -0.000511 -0.000201 -0.000064 0.000032 7.855340 -0.085225 + 18 O -0.000517 0.001498 0.000139 -0.000143 -0.085225 7.873293 + 19 H -0.000036 0.000573 0.000064 0.000944 0.005139 0.321995 + 20 H -0.000051 0.000010 0.000025 0.000221 0.000088 -0.000462 + 21 C 0.000002 0.000001 -0.000001 -0.000066 -0.000000 -0.000052 + 22 H -0.000000 -0.000000 0.000000 0.000109 0.000000 -0.000004 + 23 H 0.000000 0.000000 -0.000000 -0.000236 -0.000000 0.000000 + 24 H 0.000000 0.000000 -0.000000 -0.000012 -0.000000 0.000005 + 19 20 21 22 23 24 + 1 H -0.000109 0.003169 -0.018000 -0.002973 -0.002120 0.003890 + 2 C -0.005100 -0.032104 0.277315 -0.049019 -0.047991 -0.064788 + 3 C -0.002993 0.411892 -0.063505 -0.004864 -0.003226 0.009681 + 4 N 0.041479 -0.019130 0.005396 0.000130 -0.000170 0.000467 + 5 C -0.006243 -0.001853 -0.000093 -0.000068 0.000078 0.000184 + 6 C -0.000341 0.000680 0.000034 -0.000000 -0.000003 0.000004 + 7 C 0.001199 -0.000451 0.000017 0.000010 -0.000013 -0.000002 + 8 C -0.001920 0.006829 -0.000439 -0.000023 -0.000020 0.000082 + 9 H -0.003533 -0.000428 -0.000123 -0.000170 0.000126 -0.000014 + 10 H 0.001573 0.001811 -0.000020 0.000017 -0.000026 0.000001 + 11 C -0.035847 -0.004458 -0.000059 -0.000011 0.000009 -0.000025 + 12 H -0.000274 -0.000026 -0.000001 0.000000 0.000000 -0.000000 + 13 H -0.000036 -0.000051 0.000002 -0.000000 0.000000 0.000000 + 14 H 0.000573 0.000010 0.000001 -0.000000 0.000000 0.000000 + 15 H 0.000064 0.000025 -0.000001 0.000000 -0.000000 -0.000000 + 16 H 0.000944 0.000221 -0.000066 0.000109 -0.000236 -0.000012 + 17 O 0.005139 0.000088 -0.000000 0.000000 -0.000000 -0.000000 + 18 O 0.321995 -0.000462 -0.000052 -0.000004 0.000000 0.000005 + 19 H 0.389399 0.000544 0.000041 0.000074 -0.000019 -0.000002 + 20 H 0.000544 0.498952 -0.002994 0.000369 -0.000223 0.002222 + 21 C 0.000041 -0.002994 4.872016 0.421457 0.418498 0.433917 + 22 H 0.000074 0.000369 0.421457 0.576232 -0.035599 -0.026142 + 23 H -0.000019 -0.000223 0.418498 -0.035599 0.576024 -0.026040 + 24 H -0.000002 0.002222 0.433917 -0.026142 -0.026040 0.567182 + Mulliken charges: + 1 + 1 H 0.126208 + 2 C -0.172921 + 3 C -0.063331 + 4 N -0.242961 + 5 C -0.101409 + 6 C -0.215452 + 7 C -0.264717 + 8 C -0.163245 + 9 H 0.148070 + 10 H 0.167253 + 11 C 0.377854 + 12 H 0.142478 + 13 H 0.136019 + 14 H 0.133150 + 15 H 0.134348 + 16 H 0.149885 + 17 O -0.383815 + 18 O -0.333645 + 19 H 0.293393 + 20 H 0.135369 + 21 C -0.343340 + 22 H 0.120474 + 23 H 0.120951 + 24 H 0.099386 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 C -0.046713 + 3 C 0.072037 + 4 N -0.242961 + 5 C 0.065843 + 6 C 0.063044 + 7 C 0.002781 + 8 C 0.134710 + 11 C 0.377854 + 17 O -0.383815 + 18 O -0.040252 + 21 C -0.002528 + Electronic spatial extent (au): = 2054.6136 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -3.1026 Y= 4.5703 Z= -0.8091 Tot= 5.5828 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -77.6204 YY= -70.2002 ZZ= -66.1075 + XY= 11.8902 XZ= -1.2959 YZ= 3.3459 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.3111 YY= 1.1092 ZZ= 5.2019 + XY= 11.8902 XZ= -1.2959 YZ= 3.3459 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -24.3146 YYY= 15.7547 ZZZ= 0.3140 XYY= -11.6391 + XXY= 26.6628 XXZ= 5.2674 XZZ= 2.9828 YZZ= 0.9079 + YYZ= -3.4419 XYZ= -2.8048 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1907.4567 YYYY= -683.3071 ZZZZ= -236.5983 XXXY= 62.7360 + XXXZ= 5.9382 YYYX= 28.3421 YYYZ= 5.5018 ZZZX= -7.4199 + ZZZY= 2.2507 XXYY= -460.0675 XXZZ= -349.4986 YYZZ= -156.0101 + XXYZ= -2.5207 YYXZ= -1.2530 ZZXY= 3.5479 + N-N= 6.395865708929D+02 E-N=-2.485752588435D+03 KE= 5.150437274472D+02 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18785 LenP2D= 39583. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.002408946 -0.000003787 -0.000276704 + 2 6 -0.006609397 -0.001509195 0.001575168 + 3 6 0.001483477 -0.000966208 -0.007715929 + 4 7 -0.027203268 0.002084271 0.001444088 + 5 6 0.015165094 -0.004671273 0.000164782 + 6 6 -0.007022203 -0.005683691 -0.001647725 + 7 6 -0.000550978 0.001199745 0.004557057 + 8 6 0.006270774 -0.000724156 -0.000353355 + 9 1 0.002293119 -0.000971551 -0.003581735 + 10 1 -0.000457479 0.002439999 0.003308491 + 11 6 -0.005337872 0.017970896 0.005099833 + 12 1 0.005193033 0.001048560 -0.002747646 + 13 1 0.000946904 0.004678153 0.000830934 + 14 1 0.000914639 -0.002083331 -0.001897528 + 15 1 0.002358406 0.003329430 -0.001022154 + 16 1 0.002709247 0.000892453 0.001090803 + 17 8 0.032719285 -0.019705315 0.015062581 + 18 8 -0.014024698 -0.003404138 -0.014377750 + 19 1 -0.009357656 0.006647998 -0.001832479 + 20 1 0.000040725 -0.001005234 0.002645086 + 21 6 -0.000359561 0.001033448 -0.000784975 + 22 1 0.001964248 -0.001649762 -0.002347927 + 23 1 0.002164976 0.002563508 0.000418850 + 24 1 -0.000891869 -0.001510819 0.002388234 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.032719285 RMS 0.007498650 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.041042293 RMS 0.005977412 + Search for a local minimum. + Step number 1 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00284 0.00527 0.00640 0.00758 0.00841 + Eigenvalues --- 0.01000 0.01709 0.01918 0.02240 0.02441 + Eigenvalues --- 0.02674 0.02910 0.03112 0.04666 0.04901 + Eigenvalues --- 0.05258 0.05464 0.05870 0.06177 0.06401 + Eigenvalues --- 0.06686 0.06878 0.06931 0.07197 0.07479 + Eigenvalues --- 0.08289 0.09321 0.10696 0.13562 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.18986 0.20999 0.22000 0.22000 0.23234 + Eigenvalues --- 0.24997 0.25000 0.27444 0.28793 0.28840 + Eigenvalues --- 0.29089 0.31875 0.32978 0.34038 0.34058 + Eigenvalues --- 0.34105 0.34189 0.34260 0.34290 0.34311 + Eigenvalues --- 0.34326 0.34330 0.34352 0.34397 0.34678 + Eigenvalues --- 0.35293 0.48579 0.49786 0.53241 0.57681 + Eigenvalues --- 0.94379 + RFO step: Lambda=-1.27521312D-02 EMin= 2.84377593D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.09430882 RMS(Int)= 0.00388412 + Iteration 2 RMS(Cart)= 0.00546448 RMS(Int)= 0.00030062 + Iteration 3 RMS(Cart)= 0.00001778 RMS(Int)= 0.00030047 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030047 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05202 -0.00017 0.00000 -0.00046 -0.00046 2.05156 + R2 2.52824 -0.00444 0.00000 -0.00753 -0.00753 2.52071 + R3 2.82391 0.00281 0.00000 0.00819 0.00819 2.83210 + R4 2.61327 -0.00338 0.00000 -0.00678 -0.00678 2.60649 + R5 2.06200 -0.00276 0.00000 -0.00767 -0.00767 2.05433 + R6 2.82961 -0.02107 0.00000 -0.06306 -0.06267 2.76694 + R7 2.78263 -0.00820 0.00000 -0.02277 -0.02243 2.76021 + R8 2.88768 -0.00051 0.00000 -0.00297 -0.00305 2.88463 + R9 2.07012 -0.00341 0.00000 -0.00961 -0.00961 2.06051 + R10 2.90338 0.00143 0.00000 0.00475 0.00475 2.90813 + R11 2.87447 0.00410 0.00000 0.01627 0.01578 2.89025 + R12 2.06739 -0.00427 0.00000 -0.01198 -0.01198 2.05541 + R13 2.07265 -0.00428 0.00000 -0.01213 -0.01213 2.06053 + R14 2.87980 0.00043 0.00000 0.00094 0.00080 2.88060 + R15 2.07232 -0.00296 0.00000 -0.00836 -0.00836 2.06396 + R16 2.06666 -0.00415 0.00000 -0.01162 -0.01162 2.05504 + R17 2.06894 -0.00242 0.00000 -0.00680 -0.00680 2.06213 + R18 2.07153 -0.00037 0.00000 -0.00105 -0.00105 2.07048 + R19 2.30978 -0.04104 0.00000 -0.04291 -0.04291 2.26687 + R20 2.56729 -0.02435 0.00000 -0.04467 -0.04467 2.52262 + R21 1.86782 -0.01145 0.00000 -0.02242 -0.02242 1.84540 + R22 2.06783 -0.00126 0.00000 -0.00355 -0.00355 2.06428 + R23 2.06777 -0.00134 0.00000 -0.00376 -0.00376 2.06401 + R24 2.06843 -0.00279 0.00000 -0.00785 -0.00785 2.06058 + A1 2.09942 -0.00172 0.00000 -0.01105 -0.01105 2.08837 + A2 2.02300 0.00321 0.00000 0.01744 0.01744 2.04044 + A3 2.16077 -0.00149 0.00000 -0.00639 -0.00639 2.15437 + A4 2.23245 -0.00767 0.00000 -0.03296 -0.03296 2.19949 + A5 2.08073 0.00372 0.00000 0.01582 0.01582 2.09655 + A6 1.96995 0.00395 0.00000 0.01713 0.01713 1.98709 + A7 2.15483 -0.00478 0.00000 -0.02162 -0.02273 2.13210 + A8 2.17316 -0.00772 0.00000 -0.03694 -0.03768 2.13549 + A9 1.91842 0.01213 0.00000 0.04082 0.04050 1.95892 + A10 1.81302 -0.00323 0.00000 -0.01214 -0.01200 1.80102 + A11 1.93840 -0.00062 0.00000 -0.00897 -0.00887 1.92953 + A12 1.93479 0.00606 0.00000 0.04867 0.04866 1.98345 + A13 1.95234 0.00164 0.00000 0.00604 0.00565 1.95800 + A14 1.93214 -0.00086 0.00000 -0.00612 -0.00618 1.92596 + A15 1.89304 -0.00278 0.00000 -0.02529 -0.02521 1.86783 + A16 1.80141 -0.00156 0.00000 -0.00795 -0.00814 1.79327 + A17 1.98614 -0.00256 0.00000 -0.02619 -0.02594 1.96020 + A18 1.91717 0.00005 0.00000 -0.01145 -0.01144 1.90573 + A19 1.95555 0.00387 0.00000 0.02998 0.02989 1.98544 + A20 1.91226 0.00016 0.00000 0.01126 0.01114 1.92340 + A21 1.88972 0.00004 0.00000 0.00455 0.00382 1.89354 + A22 1.80262 -0.00230 0.00000 -0.00628 -0.00664 1.79598 + A23 1.92233 0.00045 0.00000 0.00387 0.00394 1.92627 + A24 1.96808 0.00126 0.00000 0.00296 0.00305 1.97113 + A25 1.92278 0.00120 0.00000 0.00400 0.00405 1.92683 + A26 1.96119 -0.00025 0.00000 -0.00637 -0.00620 1.95499 + A27 1.88633 -0.00033 0.00000 0.00184 0.00178 1.88811 + A28 1.82817 -0.00648 0.00000 -0.02701 -0.02652 1.80166 + A29 1.94977 0.00026 0.00000 -0.01243 -0.01219 1.93757 + A30 1.91644 0.00128 0.00000 0.00058 0.00064 1.91709 + A31 1.93965 0.00398 0.00000 0.03194 0.03140 1.97104 + A32 1.92416 0.00350 0.00000 0.02092 0.02078 1.94494 + A33 1.90479 -0.00249 0.00000 -0.01359 -0.01408 1.89071 + A34 2.17808 -0.01059 0.00000 -0.04025 -0.04027 2.13782 + A35 1.96132 0.02341 0.00000 0.08916 0.08914 2.05046 + A36 2.14359 -0.01282 0.00000 -0.04872 -0.04874 2.09486 + A37 1.85963 -0.00244 0.00000 -0.01411 -0.01411 1.84552 + A38 1.91781 0.00395 0.00000 0.02315 0.02307 1.94088 + A39 1.91786 0.00372 0.00000 0.02156 0.02148 1.93934 + A40 1.95983 -0.00279 0.00000 -0.01645 -0.01637 1.94346 + A41 1.89090 -0.00372 0.00000 -0.02093 -0.02117 1.86973 + A42 1.88793 -0.00071 0.00000 -0.00414 -0.00406 1.88387 + A43 1.88790 -0.00068 0.00000 -0.00441 -0.00433 1.88357 + D1 0.00526 0.00035 0.00000 0.00837 0.00837 0.01363 + D2 3.13621 0.00029 0.00000 0.00676 0.00676 -3.14022 + D3 -3.13713 0.00037 0.00000 0.00897 0.00897 -3.12816 + D4 -0.00618 0.00031 0.00000 0.00736 0.00735 0.00117 + D5 -1.04018 -0.00003 0.00000 0.00038 0.00025 -1.03992 + D6 1.03886 0.00012 0.00000 0.00219 0.00232 1.04118 + D7 3.14093 -0.00002 0.00000 0.00057 0.00057 3.14151 + D8 2.10219 -0.00005 0.00000 -0.00018 -0.00032 2.10187 + D9 -2.10197 0.00011 0.00000 0.00162 0.00175 -2.10021 + D10 0.00011 -0.00003 0.00000 0.00000 0.00000 0.00011 + D11 -3.04745 0.00063 0.00000 0.06123 0.06016 -2.98729 + D12 -0.22324 0.00110 0.00000 -0.00654 -0.00548 -0.22872 + D13 0.10422 0.00069 0.00000 0.06274 0.06167 0.16590 + D14 2.92844 0.00116 0.00000 -0.00503 -0.00397 2.92447 + D15 2.64821 -0.00268 0.00000 -0.06754 -0.06821 2.58000 + D16 0.54668 -0.00240 0.00000 -0.06293 -0.06348 0.48320 + D17 -1.55916 -0.00255 0.00000 -0.05770 -0.05826 -1.61743 + D18 -0.21634 -0.00032 0.00000 0.00256 0.00281 -0.21353 + D19 -2.31787 -0.00004 0.00000 0.00717 0.00754 -2.31033 + D20 1.85947 -0.00020 0.00000 0.01239 0.01276 1.87223 + D21 -3.06701 0.00062 0.00000 0.05458 0.05459 -3.01241 + D22 1.11471 -0.00032 0.00000 0.03947 0.03949 1.15420 + D23 -1.00111 0.00178 0.00000 0.06449 0.06464 -0.93647 + D24 -0.20599 -0.00115 0.00000 -0.01326 -0.01367 -0.21966 + D25 -2.30747 -0.00209 0.00000 -0.02836 -0.02876 -2.33623 + D26 1.85990 0.00001 0.00000 -0.00335 -0.00361 1.85629 + D27 0.55107 0.00057 0.00000 0.00475 0.00471 0.55578 + D28 2.67448 0.00287 0.00000 0.02179 0.02171 2.69619 + D29 -1.48697 0.00117 0.00000 0.00103 0.00112 -1.48585 + D30 2.64316 -0.00128 0.00000 -0.01020 -0.01020 2.63296 + D31 -1.51662 0.00102 0.00000 0.00684 0.00680 -1.50982 + D32 0.60511 -0.00067 0.00000 -0.01392 -0.01379 0.59132 + D33 -1.52655 -0.00430 0.00000 -0.04261 -0.04266 -1.56921 + D34 0.59685 -0.00200 0.00000 -0.02557 -0.02565 0.57119 + D35 2.71859 -0.00369 0.00000 -0.04633 -0.04624 2.67234 + D36 -3.12241 -0.00012 0.00000 -0.05433 -0.05460 3.10617 + D37 -0.00145 0.00007 0.00000 -0.04480 -0.04506 -0.04651 + D38 -1.11995 -0.00100 0.00000 -0.04402 -0.04392 -1.16387 + D39 2.00101 -0.00081 0.00000 -0.03448 -0.03438 1.96663 + D40 1.02825 -0.00136 0.00000 -0.05734 -0.05718 0.97108 + D41 -2.13397 -0.00117 0.00000 -0.04780 -0.04763 -2.18160 + D42 -0.68014 -0.00128 0.00000 -0.01522 -0.01510 -0.69524 + D43 1.37304 -0.00093 0.00000 -0.01219 -0.01219 1.36085 + D44 -2.80142 -0.00018 0.00000 -0.00509 -0.00502 -2.80643 + D45 -2.82404 0.00070 0.00000 0.00520 0.00548 -2.81856 + D46 -0.77086 0.00106 0.00000 0.00824 0.00839 -0.76247 + D47 1.33786 0.00180 0.00000 0.01533 0.01557 1.35343 + D48 1.36138 -0.00196 0.00000 -0.02751 -0.02761 1.33378 + D49 -2.86862 -0.00161 0.00000 -0.02448 -0.02469 -2.89331 + D50 -0.75990 -0.00086 0.00000 -0.01738 -0.01752 -0.77742 + D51 0.54788 0.00029 0.00000 0.01277 0.01277 0.56064 + D52 2.65606 -0.00120 0.00000 -0.00137 -0.00167 2.65439 + D53 -1.51278 0.00067 0.00000 0.01682 0.01689 -1.49589 + D54 -1.50499 0.00046 0.00000 0.00983 0.00994 -1.49506 + D55 0.60320 -0.00103 0.00000 -0.00431 -0.00450 0.59869 + D56 2.71754 0.00084 0.00000 0.01388 0.01406 2.73159 + D57 2.67380 0.00022 0.00000 0.00898 0.00903 2.68283 + D58 -1.50120 -0.00127 0.00000 -0.00517 -0.00541 -1.50661 + D59 0.61314 0.00060 0.00000 0.01302 0.01315 0.62629 + D60 0.02244 -0.00150 0.00000 -0.04443 -0.04442 -0.02197 + D61 -3.13931 -0.00129 0.00000 -0.03504 -0.03505 3.10882 + Item Value Threshold Converged? + Maximum Force 0.041042 0.000450 NO + RMS Force 0.005977 0.000300 NO + Maximum Displacement 0.418512 0.001800 NO + RMS Displacement 0.094372 0.001200 NO + Predicted change in Energy=-6.979582D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.253292 -0.968223 0.923366 + 2 6 0 2.319912 -0.351742 0.032228 + 3 6 0 1.209667 0.162335 -0.499165 + 4 7 0 -0.071264 0.003201 -0.013001 + 5 6 0 -1.249614 0.443405 -0.762400 + 6 6 0 -2.317233 -0.570677 -0.359945 + 7 6 0 -1.924298 -0.922584 1.075674 + 8 6 0 -0.403056 -0.989873 1.005421 + 9 1 0 0.077439 -0.751432 1.955716 + 10 1 0 -1.049690 0.427336 -1.834171 + 11 6 0 -1.707086 1.870087 -0.410885 + 12 1 0 -3.323875 -0.169331 -0.452874 + 13 1 0 -2.235218 -1.450229 -0.999161 + 14 1 0 -2.239183 -0.132220 1.760563 + 15 1 0 -2.358450 -1.859640 1.416330 + 16 1 0 -0.060404 -1.979987 0.684933 + 17 8 0 -2.634142 2.402014 -0.955500 + 18 8 0 -1.037541 2.512887 0.548547 + 19 1 0 -0.357567 1.886214 0.862484 + 20 1 0 1.267410 0.779643 -1.392135 + 21 6 0 3.688188 -0.127406 -0.536588 + 22 1 0 4.343590 0.357711 0.190307 + 23 1 0 4.159157 -1.073197 -0.813414 + 24 1 0 3.649966 0.501509 -1.426533 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.085640 0.000000 + 3 C 2.095449 1.333903 0.000000 + 4 N 2.687751 2.417799 1.379298 0.000000 + 5 C 4.135800 3.742353 2.489248 1.464202 0.000000 + 6 C 4.763888 4.658847 3.604957 2.343947 1.526481 + 7 C 4.180615 4.407716 3.671362 2.340091 2.387392 + 8 C 2.657703 2.961228 2.488420 1.460639 2.428196 + 9 H 2.418074 2.981316 2.853655 2.113630 3.252208 + 10 H 4.523415 3.929966 2.637644 2.110419 1.090377 + 11 C 5.051813 4.620561 3.381073 2.513859 1.538917 + 12 H 5.799746 5.667534 4.545894 3.286752 2.184906 + 13 H 4.906645 4.797880 3.836351 2.787054 2.147864 + 14 H 4.645658 4.880644 4.133727 2.804237 2.770548 + 15 H 4.722902 5.106523 4.526473 3.277863 3.358630 + 16 H 2.536475 2.956876 2.757664 2.102443 3.062976 + 17 O 6.227009 5.753385 4.472055 3.634688 2.406316 + 18 O 4.805018 4.443555 3.416539 2.747281 2.458926 + 19 H 3.868863 3.587014 2.698531 2.096230 2.348977 + 20 H 3.064073 2.101572 1.087107 2.072902 2.616301 + 21 C 2.212999 1.498685 2.495680 3.797984 4.975812 + 22 H 2.581632 2.150252 3.214812 4.433728 5.674409 + 23 H 2.580648 2.149053 3.213220 4.437990 5.617604 + 24 H 3.103681 2.150596 2.632510 4.011725 4.944727 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529457 0.000000 + 8 C 2.388310 1.524349 0.000000 + 9 H 3.336078 2.193335 1.091234 0.000000 + 10 H 2.185415 3.324819 3.238811 4.125913 0.000000 + 11 C 2.516387 3.171127 3.447577 3.956980 2.130597 + 12 H 1.087677 2.205145 3.366169 4.208217 2.726887 + 13 H 1.090383 2.163336 2.754468 3.816805 2.372334 + 14 H 2.166770 1.092200 2.162677 2.405878 3.827546 + 15 H 2.195057 1.087478 2.179199 2.729949 4.184360 + 16 H 2.858532 2.178275 1.095649 1.772918 3.622123 + 17 O 3.048280 3.960114 4.508642 5.076620 2.679908 + 18 O 3.459962 3.587013 3.588960 3.725464 3.166547 + 19 H 3.372082 3.223266 2.879996 2.888177 3.143136 + 20 H 3.967172 4.378888 3.416127 3.868893 2.385051 + 21 C 6.024349 5.893360 4.456447 4.431534 4.943577 + 22 H 6.747685 6.458285 5.001104 4.748359 5.761148 + 23 H 6.511666 6.371794 4.912117 4.942877 5.515943 + 24 H 6.155864 6.273874 4.956370 5.076654 4.717885 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.602882 0.000000 + 13 H 3.413134 1.767569 0.000000 + 14 H 3.001258 2.465206 3.058307 0.000000 + 15 H 4.204028 2.698724 2.453039 1.765418 0.000000 + 16 H 4.328446 3.901708 2.801185 3.052589 2.414631 + 17 O 1.199577 2.709277 3.873090 3.735684 4.885006 + 18 O 1.334913 3.663941 4.419968 3.147939 4.649391 + 19 H 1.855513 3.841148 4.257129 2.901914 4.282721 + 20 H 3.316556 4.781492 4.170751 4.802833 5.291517 + 21 C 5.754542 7.012688 6.086919 6.356938 6.586073 + 22 H 6.265732 7.712424 6.925619 6.785178 7.164993 + 23 H 6.575542 7.546041 6.408173 6.960571 6.933214 + 24 H 5.621615 7.073366 6.215088 6.726163 7.053932 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.340139 0.000000 + 18 O 4.599926 2.196266 0.000000 + 19 H 3.881667 2.958700 0.976545 0.000000 + 20 H 3.700387 4.247923 3.476087 2.991380 0.000000 + 21 C 4.356158 6.822412 5.520977 4.730772 2.723025 + 22 H 5.010454 7.360760 5.807727 4.988890 3.484972 + 23 H 4.568589 7.631919 6.459149 5.653985 3.482834 + 24 H 4.937910 6.582082 5.469855 4.818436 2.398982 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092367 0.000000 + 23 H 1.092229 1.757546 0.000000 + 24 H 1.090411 1.765209 1.764905 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.848991 0.909149 0.735587 + 2 6 0 -2.752202 0.024221 0.114179 + 3 6 0 -1.548093 -0.345429 -0.324888 + 4 7 0 -0.355102 0.291543 -0.053774 + 5 6 0 0.892752 -0.070610 -0.728748 + 6 6 0 1.647179 1.254465 -0.800592 + 7 6 0 1.184394 1.975400 0.466420 + 8 6 0 -0.298240 1.627662 0.533609 + 9 1 0 -0.688365 1.624042 1.552717 + 10 1 0 0.687739 -0.481803 -1.717591 + 11 6 0 1.723913 -1.119093 0.031594 + 12 1 0 2.724302 1.113880 -0.856127 + 13 1 0 1.323969 1.803400 -1.685545 + 14 1 0 1.707758 1.581670 1.340473 + 15 1 0 1.349766 3.049517 0.427255 + 16 1 0 -0.899870 2.322160 -0.063183 + 17 8 0 2.756507 -1.555698 -0.395150 + 18 8 0 1.261992 -1.531981 1.214026 + 19 1 0 0.439582 -1.028329 1.367702 + 20 1 0 -1.442551 -1.229504 -0.948644 + 21 6 0 -4.012131 -0.722546 -0.203585 + 22 1 0 -4.505149 -1.071036 0.706774 + 23 1 0 -4.724833 -0.085121 -0.731516 + 24 1 0 -3.811067 -1.591818 -0.830430 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.7263851 0.7165014 0.5810190 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 640.4259166546 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 640.4250128947 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 640.4204377398 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18787 LenP2D= 39612. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.68D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-78940.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999699 -0.001435 -0.007948 -0.023182 Ang= -2.81 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9398700. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1770. + Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1769 1549. + Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1770. + Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1369 1184. + Error on total polarization charges = 0.03643 + SCF Done: E(RM062X) = -517.875194904 A.U. after 12 cycles + NFock= 12 Conv=0.49D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.87 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18787 LenP2D= 39612. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000428669 0.000475003 -0.000352255 + 2 6 0.002678190 -0.002323181 0.000787522 + 3 6 -0.000079926 0.000430502 -0.002299106 + 4 7 -0.008633797 0.009003623 0.002470271 + 5 6 0.009047974 -0.001810534 0.002849825 + 6 6 -0.004729183 -0.001735953 0.001350647 + 7 6 -0.000644308 -0.001444034 0.000214785 + 8 6 0.000703894 0.001399552 -0.002221884 + 9 1 0.000271576 -0.000555091 0.000009060 + 10 1 -0.001680290 0.001997172 -0.000477644 + 11 6 -0.001909362 0.003950880 -0.000486126 + 12 1 0.000138019 -0.000009420 -0.000086113 + 13 1 0.000589279 0.000394773 0.000053946 + 14 1 0.000165656 0.000081274 -0.000386532 + 15 1 -0.000428678 0.000178646 0.000059687 + 16 1 0.000847504 -0.000456414 0.000294198 + 17 8 -0.002290332 -0.002003158 -0.004115822 + 18 8 0.005853759 -0.012083204 -0.000031369 + 19 1 0.000896853 0.004290054 0.001414728 + 20 1 0.000094553 0.000317007 0.000947418 + 21 6 -0.001467463 -0.000236440 0.000304669 + 22 1 0.000549856 -0.000159539 -0.000214118 + 23 1 0.000748452 0.000189203 -0.000012147 + 24 1 -0.000293556 0.000109279 -0.000073640 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012083204 RMS 0.002819184 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009412482 RMS 0.001828269 + Search for a local minimum. + Step number 2 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -5.62D-03 DEPred=-6.98D-03 R= 8.06D-01 + TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1451D-01 + Trust test= 8.06D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00293 0.00531 0.00650 0.00754 0.00841 + Eigenvalues --- 0.01051 0.01694 0.01899 0.02274 0.02442 + Eigenvalues --- 0.02691 0.02912 0.03117 0.04731 0.04950 + Eigenvalues --- 0.05261 0.05449 0.05789 0.06073 0.06476 + Eigenvalues --- 0.06546 0.06797 0.06866 0.07201 0.07269 + Eigenvalues --- 0.08236 0.09191 0.10645 0.13918 0.15388 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16339 + Eigenvalues --- 0.19245 0.20821 0.21778 0.22025 0.22529 + Eigenvalues --- 0.24428 0.27022 0.27346 0.28266 0.28995 + Eigenvalues --- 0.30547 0.32280 0.33096 0.34043 0.34059 + Eigenvalues --- 0.34111 0.34200 0.34261 0.34289 0.34323 + Eigenvalues --- 0.34328 0.34339 0.34384 0.34666 0.35049 + Eigenvalues --- 0.35335 0.48676 0.49480 0.53381 0.57957 + Eigenvalues --- 0.94670 + RFO step: Lambda=-2.12911874D-03 EMin= 2.92937400D-03 + Quartic linear search produced a step of -0.08539. + Iteration 1 RMS(Cart)= 0.03529639 RMS(Int)= 0.00056589 + Iteration 2 RMS(Cart)= 0.00091925 RMS(Int)= 0.00016322 + Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00016322 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05156 -0.00053 0.00004 -0.00148 -0.00144 2.05012 + R2 2.52071 0.00240 0.00064 0.00195 0.00259 2.52330 + R3 2.83210 -0.00044 -0.00070 0.00080 0.00010 2.83220 + R4 2.60649 0.00186 0.00058 0.00182 0.00240 2.60890 + R5 2.05433 -0.00059 0.00065 -0.00341 -0.00276 2.05158 + R6 2.76694 -0.00677 0.00535 -0.03481 -0.02942 2.73751 + R7 2.76021 -0.00052 0.00192 -0.00786 -0.00586 2.75435 + R8 2.88463 0.00361 0.00026 0.01182 0.01205 2.89668 + R9 2.06051 0.00013 0.00082 -0.00199 -0.00117 2.05935 + R10 2.90813 -0.00692 -0.00041 -0.02054 -0.02094 2.88719 + R11 2.89025 -0.00035 -0.00135 0.00248 0.00099 2.89124 + R12 2.05541 -0.00013 0.00102 -0.00324 -0.00222 2.05319 + R13 2.06053 -0.00031 0.00104 -0.00376 -0.00273 2.05780 + R14 2.88060 0.00078 -0.00007 0.00339 0.00339 2.88399 + R15 2.06396 -0.00023 0.00071 -0.00264 -0.00193 2.06203 + R16 2.05504 0.00004 0.00099 -0.00273 -0.00174 2.05329 + R17 2.06213 0.00001 0.00058 -0.00163 -0.00105 2.06108 + R18 2.07048 0.00059 0.00009 0.00131 0.00140 2.07188 + R19 2.26687 0.00275 0.00366 -0.00782 -0.00416 2.26272 + R20 2.52262 0.00062 0.00381 -0.00983 -0.00601 2.51661 + R21 1.84540 -0.00168 0.00191 -0.00852 -0.00660 1.83880 + R22 2.06428 0.00012 0.00030 -0.00056 -0.00026 2.06402 + R23 2.06401 0.00016 0.00032 -0.00049 -0.00017 2.06385 + R24 2.06058 0.00014 0.00067 -0.00155 -0.00088 2.05970 + A1 2.08837 0.00001 0.00094 -0.00337 -0.00243 2.08594 + A2 2.04044 0.00099 -0.00149 0.00903 0.00754 2.04799 + A3 2.15437 -0.00100 0.00055 -0.00566 -0.00512 2.14926 + A4 2.19949 0.00039 0.00281 -0.00640 -0.00359 2.19590 + A5 2.09655 -0.00022 -0.00135 0.00289 0.00153 2.09808 + A6 1.98709 -0.00016 -0.00146 0.00357 0.00210 1.98919 + A7 2.13210 -0.00016 0.00194 -0.01353 -0.01246 2.11964 + A8 2.13549 -0.00132 0.00322 -0.02055 -0.01804 2.11745 + A9 1.95892 0.00107 -0.00346 0.00831 0.00396 1.96288 + A10 1.80102 0.00108 0.00102 0.01073 0.01164 1.81266 + A11 1.92953 0.00159 0.00076 0.01901 0.01957 1.94911 + A12 1.98345 -0.00324 -0.00416 -0.01633 -0.02053 1.96292 + A13 1.95800 -0.00048 -0.00048 0.00340 0.00271 1.96070 + A14 1.92596 0.00170 0.00053 0.00519 0.00591 1.93187 + A15 1.86783 -0.00063 0.00215 -0.02058 -0.01838 1.84946 + A16 1.79327 -0.00102 0.00070 -0.00046 -0.00009 1.79318 + A17 1.96020 0.00108 0.00222 -0.00262 -0.00039 1.95981 + A18 1.90573 -0.00078 0.00098 -0.01131 -0.01023 1.89551 + A19 1.98544 -0.00006 -0.00255 0.01221 0.00981 1.99526 + A20 1.92340 0.00076 -0.00095 -0.00145 -0.00240 1.92100 + A21 1.89354 -0.00003 -0.00033 0.00249 0.00215 1.89569 + A22 1.79598 -0.00047 0.00057 -0.00261 -0.00220 1.79378 + A23 1.92627 0.00012 -0.00034 -0.00182 -0.00219 1.92408 + A24 1.97113 -0.00009 -0.00026 0.00099 0.00085 1.97198 + A25 1.92683 -0.00068 -0.00035 -0.00268 -0.00295 1.92388 + A26 1.95499 0.00116 0.00053 0.00523 0.00577 1.96076 + A27 1.88811 -0.00007 -0.00015 0.00062 0.00044 1.88855 + A28 1.80166 0.00011 0.00226 -0.00256 -0.00024 1.80142 + A29 1.93757 -0.00009 0.00104 -0.00449 -0.00343 1.93414 + A30 1.91709 0.00003 -0.00005 0.00129 0.00111 1.91819 + A31 1.97104 0.00006 -0.00268 0.00633 0.00358 1.97463 + A32 1.94494 0.00037 -0.00177 0.00966 0.00795 1.95289 + A33 1.89071 -0.00044 0.00120 -0.00973 -0.00849 1.88222 + A34 2.13782 -0.00028 0.00344 -0.01066 -0.00746 2.13036 + A35 2.05046 -0.00913 -0.00761 -0.01124 -0.01910 2.03136 + A36 2.09486 0.00941 0.00416 0.02230 0.02621 2.12106 + A37 1.84552 0.00764 0.00120 0.03951 0.04072 1.88624 + A38 1.94088 0.00069 -0.00197 0.00940 0.00742 1.94830 + A39 1.93934 0.00097 -0.00183 0.01088 0.00904 1.94838 + A40 1.94346 -0.00071 0.00140 -0.00814 -0.00674 1.93672 + A41 1.86973 -0.00080 0.00181 -0.00928 -0.00749 1.86224 + A42 1.88387 -0.00007 0.00035 -0.00185 -0.00150 1.88238 + A43 1.88357 -0.00012 0.00037 -0.00166 -0.00128 1.88229 + D1 0.01363 -0.00021 -0.00071 -0.00530 -0.00601 0.00763 + D2 -3.14022 -0.00000 -0.00058 0.00151 0.00094 -3.13928 + D3 -3.12816 -0.00017 -0.00077 -0.00284 -0.00361 -3.13178 + D4 0.00117 0.00004 -0.00063 0.00397 0.00334 0.00451 + D5 -1.03992 -0.00005 -0.00002 -0.00058 -0.00061 -1.04053 + D6 1.04118 0.00003 -0.00020 0.00112 0.00093 1.04211 + D7 3.14151 0.00006 -0.00005 0.00090 0.00085 -3.14083 + D8 2.10187 -0.00010 0.00003 -0.00297 -0.00295 2.09892 + D9 -2.10021 -0.00001 -0.00015 -0.00127 -0.00141 -2.10163 + D10 0.00011 0.00001 -0.00000 -0.00149 -0.00150 -0.00138 + D11 -2.98729 0.00153 -0.00514 0.08804 0.08268 -2.90461 + D12 -0.22872 0.00042 0.00047 0.00586 0.00656 -0.22216 + D13 0.16590 0.00133 -0.00527 0.08160 0.07610 0.24200 + D14 2.92447 0.00022 0.00034 -0.00058 -0.00001 2.92446 + D15 2.58000 -0.00024 0.00582 -0.02888 -0.02308 2.55692 + D16 0.48320 -0.00107 0.00542 -0.04828 -0.04316 0.44004 + D17 -1.61743 0.00082 0.00498 -0.02423 -0.01932 -1.63675 + D18 -0.21353 0.00122 -0.00024 0.05107 0.05096 -0.16257 + D19 -2.31033 0.00039 -0.00064 0.03168 0.03088 -2.27945 + D20 1.87223 0.00229 -0.00109 0.05572 0.05472 1.92695 + D21 -3.01241 0.00052 -0.00466 0.03671 0.03193 -2.98048 + D22 1.15420 0.00044 -0.00337 0.03300 0.02957 1.18377 + D23 -0.93647 0.00102 -0.00552 0.04714 0.04157 -0.89490 + D24 -0.21966 -0.00068 0.00117 -0.04180 -0.04073 -0.26039 + D25 -2.33623 -0.00076 0.00246 -0.04551 -0.04309 -2.37932 + D26 1.85629 -0.00018 0.00031 -0.03137 -0.03110 1.82519 + D27 0.55578 -0.00115 -0.00040 -0.03921 -0.03967 0.51611 + D28 2.69619 -0.00130 -0.00185 -0.02619 -0.02810 2.66809 + D29 -1.48585 -0.00117 -0.00010 -0.03244 -0.03254 -1.51839 + D30 2.63296 0.00115 0.00087 -0.00855 -0.00775 2.62520 + D31 -1.50982 0.00100 -0.00058 0.00447 0.00382 -1.50600 + D32 0.59132 0.00113 0.00118 -0.00178 -0.00062 0.59070 + D33 -1.56921 0.00118 0.00364 -0.02880 -0.02520 -1.59441 + D34 0.57119 0.00104 0.00219 -0.01578 -0.01363 0.55757 + D35 2.67234 0.00116 0.00395 -0.02203 -0.01807 2.65427 + D36 3.10617 -0.00036 0.00466 0.00387 0.00880 3.11497 + D37 -0.04651 0.00009 0.00385 0.04605 0.04996 0.00345 + D38 -1.16387 0.00012 0.00375 0.01067 0.01452 -1.14936 + D39 1.96663 0.00056 0.00294 0.05285 0.05568 2.02231 + D40 0.97108 0.00015 0.00488 0.00490 0.00973 0.98080 + D41 -2.18160 0.00059 0.00407 0.04708 0.05088 -2.13072 + D42 -0.69524 0.00172 0.00129 0.02040 0.02164 -0.67360 + D43 1.36085 0.00073 0.00104 0.01506 0.01606 1.37691 + D44 -2.80643 0.00067 0.00043 0.01523 0.01564 -2.79079 + D45 -2.81856 0.00111 -0.00047 0.01734 0.01684 -2.80172 + D46 -0.76247 0.00012 -0.00072 0.01200 0.01126 -0.75120 + D47 1.35343 0.00006 -0.00133 0.01217 0.01084 1.36427 + D48 1.33378 0.00063 0.00236 0.00652 0.00882 1.34260 + D49 -2.89331 -0.00037 0.00211 0.00117 0.00324 -2.89007 + D50 -0.77742 -0.00043 0.00150 0.00135 0.00282 -0.77460 + D51 0.56064 0.00001 -0.00109 0.01381 0.01260 0.57324 + D52 2.65439 -0.00001 0.00014 0.01008 0.01017 2.66457 + D53 -1.49589 -0.00026 -0.00144 0.00918 0.00765 -1.48825 + D54 -1.49506 0.00043 -0.00085 0.01855 0.01765 -1.47741 + D55 0.59869 0.00042 0.00038 0.01481 0.01522 0.61391 + D56 2.73159 0.00016 -0.00120 0.01392 0.01269 2.74428 + D57 2.68283 0.00021 -0.00077 0.01610 0.01525 2.69808 + D58 -1.50661 0.00019 0.00046 0.01236 0.01282 -1.49379 + D59 0.62629 -0.00006 -0.00112 0.01147 0.01029 0.63658 + D60 -0.02197 0.00081 0.00379 0.00755 0.01103 -0.01094 + D61 3.10882 0.00118 0.00299 0.04843 0.05173 -3.12263 + Item Value Threshold Converged? + Maximum Force 0.009412 0.000450 NO + RMS Force 0.001828 0.000300 NO + Maximum Displacement 0.133037 0.001800 NO + RMS Displacement 0.035405 0.001200 NO + Predicted change in Energy=-1.191797D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.222500 -0.997708 0.911315 + 2 6 0 2.298737 -0.356190 0.039766 + 3 6 0 1.195111 0.198870 -0.467061 + 4 7 0 -0.085764 0.044228 0.024279 + 5 6 0 -1.244800 0.441258 -0.748724 + 6 6 0 -2.317348 -0.579892 -0.353066 + 7 6 0 -1.923892 -0.944518 1.079791 + 8 6 0 -0.399647 -0.980076 1.012556 + 9 1 0 0.076819 -0.756075 1.967745 + 10 1 0 -1.037814 0.431107 -1.818597 + 11 6 0 -1.705241 1.861226 -0.423210 + 12 1 0 -3.323004 -0.180998 -0.453192 + 13 1 0 -2.222966 -1.451031 -0.999596 + 14 1 0 -2.253057 -0.167099 1.771125 + 15 1 0 -2.345080 -1.890929 1.407682 + 16 1 0 -0.028077 -1.953721 0.671935 + 17 8 0 -2.632440 2.372590 -0.982249 + 18 8 0 -0.996953 2.517511 0.493920 + 19 1 0 -0.287167 1.929143 0.805136 + 20 1 0 1.258073 0.840955 -1.340212 + 21 6 0 3.664864 -0.137230 -0.536399 + 22 1 0 4.341658 0.313958 0.192539 + 23 1 0 4.124197 -1.076593 -0.851645 + 24 1 0 3.621290 0.521014 -1.404038 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.084876 0.000000 + 3 C 2.094575 1.335273 0.000000 + 4 N 2.683383 2.417937 1.380569 0.000000 + 5 C 4.104695 3.716758 2.468046 1.448630 0.000000 + 6 C 4.731115 4.638167 3.599560 2.347739 1.532857 + 7 C 4.150155 4.388437 3.664460 2.338897 2.392699 + 8 C 2.624160 2.935444 2.474355 1.457537 2.415902 + 9 H 2.403826 2.968827 2.844428 2.108074 3.249536 + 10 H 4.485931 3.899477 2.620408 2.110040 1.089759 + 11 C 5.038016 4.600339 3.343261 2.474759 1.527834 + 12 H 5.769013 5.646031 4.534077 3.280004 2.189400 + 13 H 4.859965 4.767049 3.832626 2.802098 2.144878 + 14 H 4.632472 4.873622 4.127138 2.791646 2.781424 + 15 H 4.680493 5.078549 4.518282 3.280724 3.361517 + 16 H 2.456901 2.892371 2.725280 2.101092 3.038850 + 17 O 6.206040 5.727762 4.431774 3.594430 2.389586 + 18 O 4.784962 4.396133 3.332375 2.677304 2.432369 + 19 H 3.856962 3.534888 2.609497 2.050172 2.354855 + 20 H 3.062707 2.102493 1.085648 2.074249 2.602689 + 21 C 2.217366 1.498737 2.493482 3.796643 4.948185 + 22 H 2.593827 2.155450 3.216998 4.438821 5.666630 + 23 H 2.594359 2.155434 3.217803 4.443788 5.580375 + 24 H 3.102255 2.145508 2.620696 4.001208 4.910665 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529979 0.000000 + 8 C 2.388022 1.526142 0.000000 + 9 H 3.339047 2.197002 1.090679 0.000000 + 10 H 2.192512 3.328383 3.227093 4.121673 0.000000 + 11 C 2.517668 3.190457 3.440785 3.967702 2.106610 + 12 H 1.086502 2.211450 3.366446 4.213127 2.731501 + 13 H 1.088941 2.160983 2.755912 3.817995 2.370189 + 14 H 2.164883 1.091179 2.161362 2.411197 3.836766 + 15 H 2.195409 1.086557 2.184145 2.732611 4.184456 + 16 H 2.859859 2.186081 1.096390 1.767620 3.593011 + 17 O 3.035178 3.969540 4.494995 5.082429 2.647955 + 18 O 3.471992 3.631543 3.585927 3.747200 3.114881 + 19 H 3.429041 3.318468 2.918772 2.948650 3.113126 + 20 H 3.972014 4.378268 3.405835 3.858554 2.380740 + 21 C 6.001368 5.873499 4.430565 4.419024 4.907364 + 22 H 6.740847 6.451984 4.982663 4.741854 5.744311 + 23 H 6.479876 6.350376 4.893845 4.942971 5.463928 + 24 H 6.130576 6.250299 4.925559 5.056001 4.678375 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.605520 0.000000 + 13 H 3.401662 1.766811 0.000000 + 14 H 3.037978 2.468313 3.053896 0.000000 + 15 H 4.223769 2.709806 2.450186 1.764128 0.000000 + 16 H 4.308833 3.907045 2.804327 3.057903 2.431824 + 17 O 1.197379 2.697701 3.845523 3.764972 4.896114 + 18 O 1.331731 3.686392 4.413957 3.227410 4.699654 + 19 H 1.877333 3.905431 4.293012 3.031845 4.380755 + 20 H 3.265437 4.776762 4.181729 4.798398 5.291203 + 21 C 5.731027 6.988501 6.050387 6.351957 6.555482 + 22 H 6.272015 7.707723 6.901498 6.798060 7.144968 + 23 H 6.541918 7.511435 6.359920 6.955247 6.900670 + 24 H 5.579438 7.044157 6.181252 6.712907 7.022878 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.313755 0.000000 + 18 O 4.578463 2.207916 0.000000 + 19 H 3.893777 2.981894 0.973051 0.000000 + 20 H 3.676021 4.196443 3.355596 2.859097 0.000000 + 21 C 4.289234 6.793675 5.462760 4.657055 2.719486 + 22 H 4.946390 7.365877 5.783360 4.940660 3.483612 + 23 H 4.509105 7.587230 6.399555 5.589231 3.482866 + 24 H 4.873588 6.535700 5.377399 4.705243 2.385630 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092232 0.000000 + 23 H 1.092140 1.752496 0.000000 + 24 H 1.089946 1.763764 1.763633 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.831598 0.948068 0.685576 + 2 6 0 -2.734125 0.040309 0.099549 + 3 6 0 -1.522828 -0.363740 -0.290910 + 4 7 0 -0.329815 0.271871 -0.010401 + 5 6 0 0.891861 -0.071234 -0.709198 + 6 6 0 1.651028 1.257624 -0.795534 + 7 6 0 1.176665 1.999177 0.455831 + 8 6 0 -0.301117 1.625288 0.529834 + 9 1 0 -0.698025 1.645732 1.545524 + 10 1 0 0.687791 -0.496292 -1.691672 + 11 6 0 1.717795 -1.117155 0.037901 + 12 1 0 2.726721 1.114881 -0.850254 + 13 1 0 1.324664 1.786729 -1.689585 + 14 1 0 1.704043 1.629226 1.336558 + 15 1 0 1.328439 3.073393 0.395574 + 16 1 0 -0.921457 2.286501 -0.086644 + 17 8 0 2.747317 -1.544747 -0.399094 + 18 8 0 1.213782 -1.557330 1.189303 + 19 1 0 0.372498 -1.094551 1.347116 + 20 1 0 -1.412420 -1.269257 -0.879537 + 21 6 0 -3.992112 -0.704843 -0.229741 + 22 1 0 -4.521293 -1.019847 0.672319 + 23 1 0 -4.687716 -0.087392 -0.802156 + 24 1 0 -3.774736 -1.596238 -0.818080 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.7272434 0.7269063 0.5851681 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 642.3851496005 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 642.3842435190 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 642.3796801303 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18794 LenP2D= 39650. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.41D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-78940.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999998 -0.000177 0.001889 0.000910 Ang= -0.24 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9409323. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1758. + Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 1770 1550. + Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1758. + Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1758 1739. + Error on total polarization charges = 0.03660 + SCF Done: E(RM062X) = -517.876222285 A.U. after 11 cycles + NFock= 11 Conv=0.69D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.86 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18794 LenP2D= 39650. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000103633 0.000174403 -0.000193752 + 2 6 0.001914711 -0.000956097 -0.000266863 + 3 6 0.002032137 -0.002417810 -0.001508853 + 4 7 0.001113259 0.003368033 0.003502669 + 5 6 -0.000482127 -0.001329571 0.001702693 + 6 6 -0.000310095 -0.001217849 -0.000147126 + 7 6 0.000332527 -0.000161913 -0.000751003 + 8 6 -0.000697288 0.000013546 -0.000334745 + 9 1 -0.000098793 -0.000180567 0.000473127 + 10 1 -0.000738010 -0.000257943 -0.001139273 + 11 6 0.005567203 -0.000339610 -0.001699261 + 12 1 -0.000376820 0.000239927 0.000262997 + 13 1 -0.000149186 -0.000740529 -0.000305267 + 14 1 0.000154350 0.000518042 0.000123253 + 15 1 -0.000287984 -0.000491784 0.000109476 + 16 1 -0.000265658 -0.000546255 -0.000152627 + 17 8 -0.006018531 0.003289842 -0.001325310 + 18 8 -0.000649139 0.000741644 0.001100975 + 19 1 -0.000395596 -0.000997283 0.000130757 + 20 1 0.000189000 0.000858173 0.000181746 + 21 6 -0.000833610 0.000307278 0.000343557 + 22 1 0.000047540 0.000186708 0.000294952 + 23 1 -0.000196231 -0.000351873 0.000000881 + 24 1 0.000044711 0.000291490 -0.000403003 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006018531 RMS 0.001405232 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006686646 RMS 0.000944189 + Search for a local minimum. + Step number 3 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 + DE= -1.03D-03 DEPred=-1.19D-03 R= 8.62D-01 + TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 8.4853D-01 7.1181D-01 + Trust test= 8.62D-01 RLast= 2.37D-01 DXMaxT set to 7.12D-01 + ITU= 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00301 0.00519 0.00650 0.00746 0.00841 + Eigenvalues --- 0.01032 0.01687 0.01828 0.02325 0.02464 + Eigenvalues --- 0.02668 0.02911 0.03133 0.04714 0.04902 + Eigenvalues --- 0.05289 0.05468 0.05825 0.06084 0.06501 + Eigenvalues --- 0.06565 0.06812 0.06912 0.07191 0.07208 + Eigenvalues --- 0.08346 0.09182 0.10635 0.14027 0.15874 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16870 + Eigenvalues --- 0.19193 0.20864 0.21641 0.21940 0.22240 + Eigenvalues --- 0.25335 0.27296 0.27834 0.28545 0.29130 + Eigenvalues --- 0.31412 0.32968 0.33813 0.34047 0.34058 + Eigenvalues --- 0.34128 0.34258 0.34281 0.34319 0.34322 + Eigenvalues --- 0.34332 0.34379 0.34600 0.34645 0.34966 + Eigenvalues --- 0.35349 0.48816 0.49830 0.53157 0.57832 + Eigenvalues --- 0.98104 + RFO step: Lambda=-9.99497886D-04 EMin= 3.00901116D-03 + Quartic linear search produced a step of -0.08721. + Iteration 1 RMS(Cart)= 0.04754608 RMS(Int)= 0.00159236 + Iteration 2 RMS(Cart)= 0.00217731 RMS(Int)= 0.00049529 + Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00049528 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049528 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05012 -0.00027 0.00013 -0.00140 -0.00127 2.04884 + R2 2.52330 0.00094 -0.00023 0.00254 0.00232 2.52562 + R3 2.83220 -0.00088 -0.00001 -0.00202 -0.00203 2.83017 + R4 2.60890 0.00341 -0.00021 0.00707 0.00686 2.61575 + R5 2.05158 0.00037 0.00024 -0.00068 -0.00044 2.05113 + R6 2.73751 0.00358 0.00257 -0.00604 -0.00328 2.73423 + R7 2.75435 0.00097 0.00051 -0.00062 0.00007 2.75442 + R8 2.89668 0.00122 -0.00105 0.00969 0.00858 2.90526 + R9 2.05935 0.00098 0.00010 0.00162 0.00172 2.06106 + R10 2.88719 0.00257 0.00183 -0.00299 -0.00116 2.88602 + R11 2.89124 -0.00037 -0.00009 -0.00125 -0.00153 2.88971 + R12 2.05319 0.00041 0.00019 -0.00042 -0.00022 2.05297 + R13 2.05780 0.00076 0.00024 0.00022 0.00046 2.05826 + R14 2.88399 -0.00004 -0.00030 0.00072 0.00035 2.88434 + R15 2.06203 0.00040 0.00017 -0.00020 -0.00003 2.06200 + R16 2.05329 0.00057 0.00015 0.00025 0.00040 2.05369 + R17 2.06108 0.00034 0.00009 0.00013 0.00022 2.06131 + R18 2.07188 0.00044 -0.00012 0.00180 0.00168 2.07355 + R19 2.26272 0.00669 0.00036 0.00291 0.00328 2.26599 + R20 2.51661 0.00016 0.00052 -0.00392 -0.00340 2.51321 + R21 1.83880 0.00035 0.00058 -0.00333 -0.00275 1.83605 + R22 2.06402 0.00031 0.00002 0.00055 0.00057 2.06459 + R23 2.06385 0.00021 0.00001 0.00035 0.00037 2.06421 + R24 2.05970 0.00050 0.00008 0.00059 0.00067 2.06037 + A1 2.08594 0.00036 0.00021 -0.00002 0.00018 2.08612 + A2 2.04799 0.00019 -0.00066 0.00495 0.00428 2.05227 + A3 2.14926 -0.00056 0.00045 -0.00495 -0.00451 2.14475 + A4 2.19590 0.00160 0.00031 0.00348 0.00378 2.19968 + A5 2.09808 -0.00086 -0.00013 -0.00226 -0.00241 2.09568 + A6 1.98919 -0.00074 -0.00018 -0.00127 -0.00148 1.98771 + A7 2.11964 0.00072 0.00109 -0.01227 -0.01255 2.10710 + A8 2.11745 0.00032 0.00157 -0.01725 -0.01691 2.10054 + A9 1.96288 -0.00132 -0.00035 -0.00616 -0.00718 1.95571 + A10 1.81266 -0.00009 -0.00102 0.00872 0.00790 1.82056 + A11 1.94911 0.00019 -0.00171 0.01070 0.00898 1.95809 + A12 1.96292 0.00058 0.00179 -0.00154 0.00014 1.96306 + A13 1.96070 -0.00046 -0.00024 -0.00713 -0.00749 1.95321 + A14 1.93187 0.00007 -0.00052 0.00387 0.00328 1.93515 + A15 1.84946 -0.00027 0.00160 -0.01411 -0.01248 1.83698 + A16 1.79318 0.00005 0.00001 -0.00312 -0.00314 1.79004 + A17 1.95981 -0.00016 0.00003 -0.00149 -0.00140 1.95841 + A18 1.89551 0.00034 0.00089 -0.00151 -0.00065 1.89486 + A19 1.99526 -0.00001 -0.00086 0.00385 0.00301 1.99826 + A20 1.92100 -0.00024 0.00021 -0.00051 -0.00031 1.92070 + A21 1.89569 0.00004 -0.00019 0.00226 0.00207 1.89777 + A22 1.79378 0.00052 0.00019 -0.00205 -0.00199 1.79179 + A23 1.92408 0.00006 0.00019 -0.00045 -0.00018 1.92390 + A24 1.97198 -0.00041 -0.00007 -0.00043 -0.00051 1.97147 + A25 1.92388 -0.00023 0.00026 -0.00294 -0.00269 1.92119 + A26 1.96076 -0.00013 -0.00050 0.00357 0.00315 1.96391 + A27 1.88855 0.00020 -0.00004 0.00197 0.00191 1.89047 + A28 1.80142 0.00073 0.00002 0.00194 0.00218 1.80359 + A29 1.93414 -0.00021 0.00030 -0.00021 -0.00003 1.93412 + A30 1.91819 0.00014 -0.00010 0.00195 0.00183 1.92002 + A31 1.97463 -0.00014 -0.00031 0.00161 0.00122 1.97584 + A32 1.95289 -0.00072 -0.00069 -0.00025 -0.00098 1.95190 + A33 1.88222 0.00020 0.00074 -0.00464 -0.00386 1.87836 + A34 2.13036 0.00204 0.00065 0.00329 0.00097 2.13132 + A35 2.03136 -0.00133 0.00167 -0.01078 -0.01209 2.01927 + A36 2.12106 -0.00067 -0.00229 0.01120 0.00591 2.12697 + A37 1.88624 -0.00140 -0.00355 0.01296 0.00941 1.89565 + A38 1.94830 -0.00018 -0.00065 0.00350 0.00285 1.95115 + A39 1.94838 -0.00046 -0.00079 0.00261 0.00182 1.95020 + A40 1.93672 0.00022 0.00059 -0.00262 -0.00203 1.93469 + A41 1.86224 0.00029 0.00065 -0.00309 -0.00243 1.85980 + A42 1.88238 0.00003 0.00013 -0.00046 -0.00033 1.88205 + A43 1.88229 0.00012 0.00011 -0.00014 -0.00003 1.88226 + D1 0.00763 0.00029 0.00052 0.00511 0.00564 0.01327 + D2 -3.13928 -0.00016 -0.00008 -0.00653 -0.00660 3.13731 + D3 -3.13178 0.00045 0.00031 0.01433 0.01463 -3.11714 + D4 0.00451 0.00001 -0.00029 0.00269 0.00239 0.00690 + D5 -1.04053 0.00011 0.00005 0.00308 0.00314 -1.03739 + D6 1.04211 0.00005 -0.00008 0.00329 0.00322 1.04533 + D7 -3.14083 0.00005 -0.00007 0.00309 0.00302 -3.13781 + D8 2.09892 -0.00005 0.00026 -0.00595 -0.00569 2.09322 + D9 -2.10163 -0.00011 0.00012 -0.00573 -0.00562 -2.10724 + D10 -0.00138 -0.00012 0.00013 -0.00594 -0.00582 -0.00720 + D11 -2.90461 0.00079 -0.00721 0.08419 0.07673 -2.82788 + D12 -0.22216 -0.00027 -0.00057 -0.01048 -0.01080 -0.23296 + D13 0.24200 0.00121 -0.00664 0.09521 0.08832 0.33032 + D14 2.92446 0.00015 0.00000 0.00053 0.00079 2.92524 + D15 2.55692 -0.00070 0.00201 -0.05494 -0.05298 2.50393 + D16 0.44004 -0.00019 0.00376 -0.05741 -0.05372 0.38632 + D17 -1.63675 -0.00037 0.00168 -0.04572 -0.04405 -1.68080 + D18 -0.16257 -0.00007 -0.00444 0.03464 0.03014 -0.13243 + D19 -2.27945 0.00044 -0.00269 0.03216 0.02941 -2.25004 + D20 1.92695 0.00026 -0.00477 0.04386 0.03908 1.96603 + D21 -2.98048 0.00062 -0.00278 0.05403 0.05112 -2.92936 + D22 1.18377 0.00046 -0.00258 0.05108 0.04841 1.23218 + D23 -0.89490 0.00025 -0.00363 0.05572 0.05205 -0.84285 + D24 -0.26039 0.00011 0.00355 -0.03406 -0.03047 -0.29087 + D25 -2.37932 -0.00006 0.00376 -0.03700 -0.03319 -2.41251 + D26 1.82519 -0.00026 0.00271 -0.03236 -0.02955 1.79565 + D27 0.51611 0.00010 0.00346 -0.02061 -0.01716 0.49895 + D28 2.66809 0.00003 0.00245 -0.01875 -0.01629 2.65180 + D29 -1.51839 0.00020 0.00284 -0.01787 -0.01501 -1.53341 + D30 2.62520 0.00002 0.00068 -0.00606 -0.00541 2.61980 + D31 -1.50600 -0.00004 -0.00033 -0.00420 -0.00453 -1.51054 + D32 0.59070 0.00013 0.00005 -0.00331 -0.00326 0.58744 + D33 -1.59441 -0.00058 0.00220 -0.02590 -0.02373 -1.61814 + D34 0.55757 -0.00064 0.00119 -0.02404 -0.02286 0.53471 + D35 2.65427 -0.00047 0.00158 -0.02315 -0.02158 2.63269 + D36 3.11497 0.00061 -0.00077 0.02037 0.01937 3.13435 + D37 0.00345 -0.00100 -0.00436 -0.11820 -0.12251 -0.11906 + D38 -1.14936 0.00090 -0.00127 0.03276 0.03144 -1.11792 + D39 2.02231 -0.00071 -0.00486 -0.10581 -0.11045 1.91186 + D40 0.98080 0.00021 -0.00085 0.01751 0.01652 0.99733 + D41 -2.13072 -0.00140 -0.00444 -0.12107 -0.12536 -2.25608 + D42 -0.67360 -0.00028 -0.00189 0.00406 0.00224 -0.67136 + D43 1.37691 -0.00024 -0.00140 -0.00064 -0.00200 1.37491 + D44 -2.79079 -0.00023 -0.00136 0.00128 -0.00002 -2.79082 + D45 -2.80172 -0.00010 -0.00147 0.00587 0.00444 -2.79728 + D46 -0.75120 -0.00007 -0.00098 0.00117 0.00019 -0.75102 + D47 1.36427 -0.00005 -0.00095 0.00309 0.00217 1.36644 + D48 1.34260 0.00004 -0.00077 0.00051 -0.00023 1.34236 + D49 -2.89007 0.00007 -0.00028 -0.00419 -0.00448 -2.89455 + D50 -0.77460 0.00009 -0.00025 -0.00227 -0.00250 -0.77709 + D51 0.57324 0.00038 -0.00110 0.02013 0.01914 0.59238 + D52 2.66457 0.00051 -0.00089 0.02193 0.02111 2.68567 + D53 -1.48825 0.00013 -0.00067 0.01683 0.01619 -1.47206 + D54 -1.47741 0.00013 -0.00154 0.02307 0.02160 -1.45581 + D55 0.61391 0.00026 -0.00133 0.02486 0.02357 0.63748 + D56 2.74428 -0.00011 -0.00111 0.01976 0.01865 2.76293 + D57 2.69808 0.00014 -0.00133 0.02020 0.01892 2.71700 + D58 -1.49379 0.00027 -0.00112 0.02200 0.02089 -1.47290 + D59 0.63658 -0.00011 -0.00090 0.01690 0.01597 0.65255 + D60 -0.01094 0.00023 -0.00096 0.06085 0.06000 0.04907 + D61 -3.12263 -0.00142 -0.00451 -0.07678 -0.08140 3.07915 + Item Value Threshold Converged? + Maximum Force 0.006687 0.000450 NO + RMS Force 0.000944 0.000300 NO + Maximum Displacement 0.252716 0.001800 NO + RMS Displacement 0.048027 0.001200 NO + Predicted change in Energy=-5.492450D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.222957 -1.030534 0.891474 + 2 6 0 2.304315 -0.377811 0.029600 + 3 6 0 1.208321 0.215584 -0.453010 + 4 7 0 -0.073454 0.095734 0.055606 + 5 6 0 -1.223436 0.454050 -0.746048 + 6 6 0 -2.293776 -0.579213 -0.358325 + 7 6 0 -1.911493 -0.930328 1.080053 + 8 6 0 -0.386173 -0.945286 1.026691 + 9 1 0 0.079736 -0.730130 1.989227 + 10 1 0 -1.004103 0.431607 -1.814199 + 11 6 0 -1.710953 1.873969 -0.465783 + 12 1 0 -3.301376 -0.189961 -0.474320 + 13 1 0 -2.180427 -1.452952 -0.998680 + 14 1 0 -2.254788 -0.151289 1.762612 + 15 1 0 -2.325867 -1.879582 1.409105 + 16 1 0 0.000589 -1.911489 0.679008 + 17 8 0 -2.649400 2.350778 -1.040100 + 18 8 0 -1.115038 2.499183 0.545511 + 19 1 0 -0.420899 1.920395 0.902125 + 20 1 0 1.280169 0.873897 -1.313000 + 21 6 0 3.665879 -0.174000 -0.559972 + 22 1 0 4.362928 0.250661 0.166262 + 23 1 0 4.104774 -1.114949 -0.899352 + 24 1 0 3.621515 0.501463 -1.414687 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.084202 0.000000 + 3 C 2.095216 1.336499 0.000000 + 4 N 2.690847 2.424604 1.384197 0.000000 + 5 C 4.094275 3.706568 2.460930 1.446892 0.000000 + 6 C 4.708139 4.618819 3.592402 2.357271 1.537397 + 7 C 4.139962 4.379699 3.660142 2.341086 2.392607 + 8 C 2.614022 2.924883 2.465673 1.457574 2.408683 + 9 H 2.426665 2.985468 2.851771 2.108176 3.253039 + 10 H 4.457852 3.873033 2.606593 2.115441 1.090668 + 11 C 5.074833 4.630150 3.357464 2.472927 1.527217 + 12 H 5.752409 5.631429 4.527945 3.283584 2.192355 + 13 H 4.810500 4.725061 3.816462 2.819448 2.148560 + 14 H 4.645660 4.882628 4.127553 2.780846 2.779118 + 15 H 4.656246 5.059341 4.510840 3.287430 3.362421 + 16 H 2.400030 2.842719 2.695277 2.103106 3.020727 + 17 O 6.237316 5.755758 4.448117 3.594620 2.391113 + 18 O 4.870401 4.498359 3.407326 2.664859 2.421249 + 19 H 3.962079 3.670128 2.719766 2.041249 2.347490 + 20 H 3.061930 2.101957 1.085413 2.076274 2.601104 + 21 C 2.218641 1.497662 2.490544 3.799250 4.932998 + 22 H 2.597473 2.156743 3.215007 4.440465 5.664021 + 23 H 2.599119 2.155917 3.218537 4.453683 5.556535 + 24 H 3.101831 2.143386 2.613437 3.997395 4.891101 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.529167 0.000000 + 8 C 2.385630 1.526327 0.000000 + 9 H 3.341756 2.198106 1.090797 0.000000 + 10 H 2.191936 3.324894 3.216882 4.121940 0.000000 + 11 C 2.523753 3.208412 3.454087 4.001871 2.097205 + 12 H 1.086383 2.212688 3.364811 4.218146 2.731133 + 13 H 1.089184 2.160229 2.753035 3.815546 2.366511 + 14 H 2.164027 1.091164 2.159567 2.415866 3.833739 + 15 H 2.194493 1.086768 2.186678 2.728498 4.180711 + 16 H 2.848707 2.186224 1.097277 1.765941 3.565892 + 17 O 3.029213 3.975577 4.500873 5.110479 2.643757 + 18 O 3.418021 3.561127 3.553470 3.733666 3.139333 + 19 H 3.368151 3.221824 2.868597 2.908214 3.151989 + 20 H 3.974421 4.378201 3.400041 3.862466 2.380067 + 21 C 5.976818 5.862491 4.419447 4.434876 4.873252 + 22 H 6.728714 6.449660 4.972382 4.757193 5.723634 + 23 H 6.443693 6.336214 4.889482 4.969196 5.415663 + 24 H 6.105279 6.236019 4.910700 5.064351 4.643364 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.605633 0.000000 + 13 H 3.401880 1.768226 0.000000 + 14 H 3.059930 2.469961 3.053619 0.000000 + 15 H 4.240575 2.711776 2.449611 1.765508 0.000000 + 16 H 4.309247 3.898307 2.789574 3.059285 2.438536 + 17 O 1.199112 2.683381 3.832755 3.777731 4.898901 + 18 O 1.329934 3.612703 4.374809 3.131352 4.624445 + 19 H 1.880842 3.826924 4.253054 2.897492 4.280860 + 20 H 3.265690 4.777628 4.181955 4.796490 5.291030 + 21 C 5.754422 6.967800 6.000623 6.359969 6.533551 + 22 H 6.318753 7.703638 6.861114 6.819388 7.128995 + 23 H 6.553190 7.475782 6.295067 6.961230 6.875084 + 24 H 5.587432 7.020596 6.136394 6.712097 7.001037 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.305157 0.000000 + 18 O 4.551535 2.211437 0.000000 + 19 H 3.861446 2.987254 0.971596 0.000000 + 20 H 3.655652 4.206800 3.439860 2.982544 0.000000 + 21 C 4.241260 6.818195 5.587949 4.819333 2.712334 + 22 H 4.895692 7.418797 5.933616 5.120010 3.475635 + 23 H 4.468784 7.592756 6.511223 5.739368 3.479226 + 24 H 4.828767 6.548638 5.501654 4.870533 2.372962 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092533 0.000000 + 23 H 1.092334 1.751305 0.000000 + 24 H 1.090301 1.764085 1.764058 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.854973 0.952285 0.648877 + 2 6 0 -2.751163 0.025894 0.095238 + 3 6 0 -1.533425 -0.399210 -0.254950 + 4 7 0 -0.336060 0.231755 0.035226 + 5 6 0 0.866948 -0.090611 -0.701218 + 6 6 0 1.604664 1.252023 -0.830434 + 7 6 0 1.141528 2.007276 0.415940 + 8 6 0 -0.326691 1.604600 0.524847 + 9 1 0 -0.711837 1.655277 1.544127 + 10 1 0 0.648381 -0.530285 -1.675114 + 11 6 0 1.734080 -1.120885 0.019206 + 12 1 0 2.680837 1.123702 -0.905352 + 13 1 0 1.249438 1.758032 -1.727147 + 14 1 0 1.690917 1.661054 1.292833 + 15 1 0 1.273173 3.082860 0.333159 + 16 1 0 -0.969811 2.232202 -0.104859 + 17 8 0 2.767720 -1.517794 -0.441145 + 18 8 0 1.339403 -1.450151 1.245802 + 19 1 0 0.511239 -0.981245 1.441432 + 20 1 0 -1.418914 -1.327393 -0.805845 + 21 6 0 -4.001660 -0.730949 -0.231010 + 22 1 0 -4.550194 -1.015620 0.669935 + 23 1 0 -4.687709 -0.136199 -0.838302 + 24 1 0 -3.770789 -1.642231 -0.783296 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.7495559 0.7170627 0.5848902 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 642.2959728605 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 642.2950692824 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 642.2905420404 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18795 LenP2D= 39659. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.51D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-78940.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999924 0.009168 -0.004212 -0.007053 Ang= 1.41 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9441228. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1747. + Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1773 1732. + Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1771. + Iteration 1 A^-1*A deviation from orthogonality is 1.24D-15 for 740 456. + Error on total polarization charges = 0.03638 + SCF Done: E(RM062X) = -517.875994682 A.U. after 11 cycles + NFock= 11 Conv=0.79D-08 -V/T= 2.0048 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.84 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18795 LenP2D= 39659. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000334266 -0.000113629 0.000073680 + 2 6 -0.000752688 0.000479931 -0.000909686 + 3 6 0.003010707 -0.001654790 -0.000431022 + 4 7 0.003544667 0.001384365 0.004052626 + 5 6 -0.000298351 0.001717481 -0.007274399 + 6 6 0.001186979 0.000840217 0.000446215 + 7 6 0.000561829 0.000048430 -0.000506435 + 8 6 -0.001013276 -0.001636420 0.000787754 + 9 1 -0.000176894 0.000004495 0.000280619 + 10 1 0.000260489 -0.002176626 -0.000671544 + 11 6 -0.007386552 -0.009607964 0.011882236 + 12 1 -0.000398951 0.000064758 0.000299794 + 13 1 -0.000063126 -0.000362022 -0.000327011 + 14 1 -0.000184065 0.000175826 0.000277005 + 15 1 0.000030885 -0.000392172 0.000231466 + 16 1 -0.000807242 -0.000183328 -0.000354098 + 17 8 0.001080748 0.005714667 -0.004928938 + 18 8 -0.000149672 0.007167231 -0.001465906 + 19 1 0.001607774 -0.002384651 -0.001529101 + 20 1 0.000133565 0.000688331 0.000026209 + 21 6 0.000066101 0.000244010 -0.000141591 + 22 1 -0.000320745 0.000210064 0.000366128 + 23 1 -0.000442897 -0.000352146 0.000034203 + 24 1 0.000176450 0.000123943 -0.000218207 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011882236 RMS 0.002704019 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005479064 RMS 0.001223779 + Search for a local minimum. + Step number 4 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 4 3 + DE= 2.28D-04 DEPred=-5.49D-04 R=-4.14D-01 + Trust test=-4.14D-01 RLast= 3.13D-01 DXMaxT set to 3.56D-01 + ITU= -1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00274 0.00512 0.00621 0.00732 0.00841 + Eigenvalues --- 0.01683 0.01803 0.02167 0.02437 0.02649 + Eigenvalues --- 0.02906 0.03103 0.04458 0.04725 0.05019 + Eigenvalues --- 0.05335 0.05516 0.05824 0.06220 0.06478 + Eigenvalues --- 0.06786 0.06878 0.06983 0.07170 0.07212 + Eigenvalues --- 0.08342 0.09197 0.10625 0.14109 0.15912 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16816 + Eigenvalues --- 0.19118 0.20506 0.21124 0.21882 0.22033 + Eigenvalues --- 0.24954 0.27273 0.27679 0.28305 0.28986 + Eigenvalues --- 0.31228 0.32930 0.33178 0.34046 0.34059 + Eigenvalues --- 0.34092 0.34172 0.34264 0.34294 0.34310 + Eigenvalues --- 0.34327 0.34331 0.34381 0.34622 0.34671 + Eigenvalues --- 0.35284 0.47638 0.49627 0.53264 0.57985 + Eigenvalues --- 0.94269 + RFO step: Lambda=-9.49024583D-04 EMin= 2.73756383D-03 + Quartic linear search produced a step of -0.58268. + Iteration 1 RMS(Cart)= 0.02937746 RMS(Int)= 0.00088340 + Iteration 2 RMS(Cart)= 0.00112760 RMS(Int)= 0.00007200 + Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00007199 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04884 0.00010 0.00074 -0.00126 -0.00052 2.04833 + R2 2.52562 -0.00131 -0.00135 0.00204 0.00069 2.52631 + R3 2.83017 -0.00046 0.00118 -0.00400 -0.00282 2.82735 + R4 2.61575 0.00244 -0.00400 0.01166 0.00766 2.62342 + R5 2.05113 0.00040 0.00026 0.00112 0.00138 2.05251 + R6 2.73423 0.00548 0.00191 0.01571 0.01759 2.75182 + R7 2.75442 0.00205 -0.00004 0.00558 0.00552 2.75994 + R8 2.90526 -0.00058 -0.00500 0.00847 0.00346 2.90872 + R9 2.06106 0.00076 -0.00100 0.00429 0.00329 2.06435 + R10 2.88602 0.00310 0.00068 0.00935 0.01003 2.89605 + R11 2.88971 0.00002 0.00089 -0.00389 -0.00295 2.88675 + R12 2.05297 0.00036 0.00013 0.00143 0.00156 2.05453 + R13 2.05826 0.00048 -0.00027 0.00276 0.00249 2.06075 + R14 2.88434 -0.00040 -0.00020 -0.00220 -0.00240 2.88194 + R15 2.06200 0.00036 0.00002 0.00144 0.00146 2.06346 + R16 2.05369 0.00040 -0.00023 0.00221 0.00198 2.05568 + R17 2.06131 0.00017 -0.00013 0.00122 0.00109 2.06240 + R18 2.07355 -0.00001 -0.00098 0.00205 0.00107 2.07463 + R19 2.26599 0.00379 -0.00191 0.01000 0.00809 2.27408 + R20 2.51321 0.00062 0.00198 -0.00031 0.00167 2.51488 + R21 1.83605 0.00201 0.00160 0.00086 0.00246 1.83852 + R22 2.06459 0.00012 -0.00033 0.00125 0.00091 2.06550 + R23 2.06421 0.00012 -0.00021 0.00092 0.00071 2.06492 + R24 2.06037 0.00024 -0.00039 0.00195 0.00156 2.06193 + A1 2.08612 0.00032 -0.00010 0.00241 0.00230 2.08841 + A2 2.05227 -0.00038 -0.00250 0.00200 -0.00049 2.05177 + A3 2.14475 0.00006 0.00263 -0.00454 -0.00191 2.14284 + A4 2.19968 0.00066 -0.00220 0.00957 0.00735 2.20703 + A5 2.09568 -0.00034 0.00140 -0.00555 -0.00417 2.09150 + A6 1.98771 -0.00032 0.00086 -0.00435 -0.00352 1.98420 + A7 2.10710 0.00036 0.00731 -0.01537 -0.00785 2.09924 + A8 2.10054 0.00116 0.00985 -0.01801 -0.00805 2.09250 + A9 1.95571 -0.00175 0.00418 -0.01674 -0.01242 1.94329 + A10 1.82056 -0.00032 -0.00460 0.00800 0.00336 1.82391 + A11 1.95809 -0.00008 -0.00523 0.00611 0.00086 1.95895 + A12 1.96306 0.00057 -0.00008 0.00648 0.00642 1.96948 + A13 1.95321 -0.00034 0.00436 -0.01616 -0.01175 1.94146 + A14 1.93515 -0.00094 -0.00191 -0.00017 -0.00208 1.93307 + A15 1.83698 0.00105 0.00727 -0.00452 0.00271 1.83969 + A16 1.79004 0.00095 0.00183 -0.00203 -0.00019 1.78986 + A17 1.95841 -0.00035 0.00082 -0.00068 0.00015 1.95856 + A18 1.89486 -0.00008 0.00038 0.00292 0.00327 1.89813 + A19 1.99826 -0.00024 -0.00175 -0.00156 -0.00331 1.99495 + A20 1.92070 -0.00044 0.00018 -0.00053 -0.00035 1.92035 + A21 1.89777 0.00018 -0.00121 0.00190 0.00069 1.89846 + A22 1.79179 0.00042 0.00116 -0.00247 -0.00133 1.79046 + A23 1.92390 0.00000 0.00010 0.00133 0.00147 1.92537 + A24 1.97147 -0.00012 0.00030 -0.00134 -0.00106 1.97041 + A25 1.92119 0.00014 0.00157 -0.00238 -0.00082 1.92038 + A26 1.96391 -0.00046 -0.00183 0.00196 0.00015 1.96405 + A27 1.89047 0.00004 -0.00112 0.00258 0.00146 1.89193 + A28 1.80359 0.00070 -0.00127 0.00506 0.00372 1.80731 + A29 1.93412 -0.00014 0.00002 0.00226 0.00228 1.93640 + A30 1.92002 0.00003 -0.00107 0.00303 0.00201 1.92204 + A31 1.97584 -0.00028 -0.00071 -0.00179 -0.00247 1.97338 + A32 1.95190 -0.00074 0.00057 -0.00743 -0.00687 1.94503 + A33 1.87836 0.00042 0.00225 -0.00075 0.00147 1.87983 + A34 2.13132 0.00206 -0.00056 0.01225 0.01140 2.14272 + A35 2.01927 0.00143 0.00705 -0.01024 -0.00348 2.01579 + A36 2.12697 -0.00290 -0.00344 0.00141 -0.00231 2.12466 + A37 1.89565 -0.00427 -0.00548 -0.00956 -0.01505 1.88061 + A38 1.95115 -0.00062 -0.00166 -0.00099 -0.00265 1.94850 + A39 1.95020 -0.00072 -0.00106 -0.00323 -0.00429 1.94591 + A40 1.93469 0.00053 0.00118 0.00148 0.00266 1.93735 + A41 1.85980 0.00062 0.00142 0.00125 0.00266 1.86247 + A42 1.88205 0.00010 0.00019 0.00059 0.00078 1.88283 + A43 1.88226 0.00015 0.00002 0.00107 0.00108 1.88334 + D1 0.01327 0.00013 -0.00329 0.01170 0.00841 0.02167 + D2 3.13731 -0.00013 0.00385 -0.01255 -0.00871 3.12860 + D3 -3.11714 0.00020 -0.00853 0.02550 0.01698 -3.10016 + D4 0.00690 -0.00006 -0.00139 0.00124 -0.00014 0.00676 + D5 -1.03739 0.00007 -0.00183 0.00483 0.00299 -1.03440 + D6 1.04533 -0.00006 -0.00187 0.00355 0.00167 1.04700 + D7 -3.13781 0.00000 -0.00176 0.00374 0.00197 -3.13584 + D8 2.09322 0.00001 0.00332 -0.00871 -0.00539 2.08783 + D9 -2.10724 -0.00012 0.00327 -0.00999 -0.00671 -2.11395 + D10 -0.00720 -0.00006 0.00339 -0.00980 -0.00641 -0.01361 + D11 -2.82788 0.00068 -0.04471 0.09223 0.04765 -2.78023 + D12 -0.23296 -0.00030 0.00629 -0.01826 -0.01210 -0.24506 + D13 0.33032 0.00092 -0.05146 0.11521 0.06388 0.39420 + D14 2.92524 -0.00006 -0.00046 0.00472 0.00413 2.92938 + D15 2.50393 0.00009 0.03087 -0.06524 -0.03431 2.46962 + D16 0.38632 0.00076 0.03130 -0.05407 -0.02268 0.36364 + D17 -1.68080 -0.00094 0.02567 -0.05695 -0.03122 -1.71201 + D18 -0.13243 0.00022 -0.01756 0.03728 0.01964 -0.11279 + D19 -2.25004 0.00088 -0.01713 0.04844 0.03128 -2.21876 + D20 1.96603 -0.00081 -0.02277 0.04556 0.02273 1.98876 + D21 -2.92936 0.00026 -0.02979 0.06033 0.03057 -2.89879 + D22 1.23218 0.00025 -0.02821 0.05831 0.03011 1.26229 + D23 -0.84285 -0.00020 -0.03033 0.05590 0.02557 -0.81728 + D24 -0.29087 -0.00012 0.01776 -0.04089 -0.02308 -0.31394 + D25 -2.41251 -0.00013 0.01934 -0.04291 -0.02353 -2.43605 + D26 1.79565 -0.00058 0.01722 -0.04532 -0.02808 1.76757 + D27 0.49895 -0.00015 0.01000 -0.01778 -0.00780 0.49115 + D28 2.65180 -0.00002 0.00949 -0.02131 -0.01183 2.63997 + D29 -1.53341 -0.00008 0.00875 -0.01742 -0.00868 -1.54209 + D30 2.61980 -0.00064 0.00315 -0.01420 -0.01106 2.60874 + D31 -1.51054 -0.00051 0.00264 -0.01773 -0.01509 -1.52563 + D32 0.58744 -0.00056 0.00190 -0.01384 -0.01194 0.57550 + D33 -1.61814 -0.00014 0.01383 -0.03024 -0.01640 -1.63454 + D34 0.53471 -0.00002 0.01332 -0.03377 -0.02043 0.51428 + D35 2.63269 -0.00007 0.01258 -0.02987 -0.01728 2.61541 + D36 3.13435 -0.00222 -0.01129 -0.09274 -0.10410 3.03025 + D37 -0.11906 0.00335 0.07139 -0.05885 0.01266 -0.10640 + D38 -1.11792 -0.00288 -0.01832 -0.07875 -0.09718 -1.21510 + D39 1.91186 0.00270 0.06436 -0.04486 0.01958 1.93144 + D40 0.99733 -0.00316 -0.00963 -0.10106 -0.11079 0.88654 + D41 -2.25608 0.00241 0.07305 -0.06716 0.00597 -2.25011 + D42 -0.67136 -0.00041 -0.00131 -0.00422 -0.00550 -0.67686 + D43 1.37491 -0.00003 0.00117 -0.00768 -0.00650 1.36841 + D44 -2.79082 -0.00006 0.00001 -0.00432 -0.00428 -2.79510 + D45 -2.79728 -0.00049 -0.00258 -0.00118 -0.00376 -2.80104 + D46 -0.75102 -0.00011 -0.00011 -0.00464 -0.00475 -0.75577 + D47 1.36644 -0.00013 -0.00127 -0.00128 -0.00254 1.36390 + D48 1.34236 -0.00020 0.00014 -0.00214 -0.00199 1.34037 + D49 -2.89455 0.00018 0.00261 -0.00560 -0.00299 -2.89754 + D50 -0.77709 0.00015 0.00146 -0.00224 -0.00078 -0.77787 + D51 0.59238 0.00021 -0.01115 0.03002 0.01890 0.61129 + D52 2.68567 0.00033 -0.01230 0.03500 0.02271 2.70839 + D53 -1.47206 0.00012 -0.00943 0.02710 0.01771 -1.45436 + D54 -1.45581 -0.00007 -0.01259 0.03083 0.01827 -1.43754 + D55 0.63748 0.00005 -0.01373 0.03582 0.02208 0.65956 + D56 2.76293 -0.00016 -0.01087 0.02791 0.01707 2.78000 + D57 2.71700 0.00009 -0.01103 0.02788 0.01687 2.73387 + D58 -1.47290 0.00021 -0.01217 0.03287 0.02068 -1.45221 + D59 0.65255 -0.00000 -0.00930 0.02496 0.01568 0.66823 + D60 0.04907 -0.00201 -0.03496 -0.02597 -0.06065 -0.01158 + D61 3.07915 0.00389 0.04743 0.00860 0.05575 3.13490 + Item Value Threshold Converged? + Maximum Force 0.005479 0.000450 NO + RMS Force 0.001224 0.000300 NO + Maximum Displacement 0.160679 0.001800 NO + RMS Displacement 0.029012 0.001200 NO + Predicted change in Energy=-7.298039D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.234384 -1.063888 0.870373 + 2 6 0 2.310584 -0.393728 0.021858 + 3 6 0 1.215695 0.222817 -0.434543 + 4 7 0 -0.066601 0.120646 0.087496 + 5 6 0 -1.221880 0.460499 -0.731255 + 6 6 0 -2.284686 -0.586191 -0.351632 + 7 6 0 -1.907194 -0.936022 1.086663 + 8 6 0 -0.382923 -0.942081 1.038077 + 9 1 0 0.076601 -0.746986 2.008578 + 10 1 0 -0.996163 0.425772 -1.799524 + 11 6 0 -1.739321 1.879240 -0.470374 + 12 1 0 -3.296447 -0.205889 -0.468812 + 13 1 0 -2.161528 -1.459485 -0.993025 + 14 1 0 -2.256511 -0.159209 1.769935 + 15 1 0 -2.317677 -1.889434 1.412014 + 16 1 0 0.003153 -1.902739 0.672911 + 17 8 0 -2.613564 2.384364 -1.125127 + 18 8 0 -1.151934 2.527903 0.532269 + 19 1 0 -0.486715 1.933655 0.920712 + 20 1 0 1.290823 0.904277 -1.276963 + 21 6 0 3.666497 -0.183687 -0.574726 + 22 1 0 4.370770 0.220056 0.157174 + 23 1 0 4.093800 -1.121565 -0.937775 + 24 1 0 3.620837 0.511475 -1.414504 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083927 0.000000 + 3 C 2.096698 1.336867 0.000000 + 4 N 2.703802 2.433084 1.388253 0.000000 + 5 C 4.103014 3.711494 2.467043 1.456202 0.000000 + 6 C 4.705686 4.614438 3.593610 2.369040 1.539230 + 7 C 4.149192 4.383782 3.661886 2.345776 2.392645 + 8 C 2.625501 2.930592 2.466004 1.460497 2.408654 + 9 H 2.460074 3.010404 2.864768 2.112783 3.263551 + 10 H 4.447906 3.863106 2.607044 2.125567 1.092407 + 11 C 5.123468 4.670161 3.387792 2.490354 1.532524 + 12 H 5.754968 5.631593 4.532591 3.293631 2.194715 + 13 H 4.790907 4.708037 3.814142 2.837792 2.153555 + 14 H 4.668596 4.895828 4.130603 2.775721 2.776770 + 15 H 4.657914 5.058703 4.511773 3.295772 3.364009 + 16 H 2.391872 2.832882 2.686019 2.107525 3.009532 + 17 O 6.274955 5.768935 4.451114 3.616890 2.406902 + 18 O 4.947972 4.559110 3.442937 2.677808 2.423953 + 19 H 4.048725 3.748271 2.768011 2.039055 2.332306 + 20 H 3.061867 2.100396 1.086141 2.078082 2.609293 + 21 C 2.216757 1.496171 2.488238 3.803574 4.933123 + 22 H 2.592549 2.153928 3.210083 4.439031 5.667879 + 23 H 2.594254 2.151860 3.216224 4.461301 5.549958 + 24 H 3.102367 2.144595 2.613112 4.000744 4.890944 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527604 0.000000 + 8 C 2.382153 1.525058 0.000000 + 9 H 3.342473 2.195702 1.091374 0.000000 + 10 H 2.186493 3.318816 3.209216 4.126480 0.000000 + 11 C 2.527820 3.221528 3.474923 4.042257 2.105111 + 12 H 1.087208 2.209665 3.361743 4.219917 2.731501 + 13 H 1.090502 2.159584 2.748913 3.811365 2.358540 + 14 H 2.164291 1.091935 2.158434 2.417819 3.830369 + 15 H 2.193166 1.087816 2.186454 2.719126 4.173794 + 16 H 2.831465 2.180633 1.097845 1.767814 3.540273 + 17 O 3.087176 4.051659 4.551972 5.182901 2.628094 + 18 O 3.429576 3.588391 3.589988 3.796537 3.143323 + 19 H 3.346816 3.206297 2.880001 2.947307 3.151656 + 20 H 3.982711 4.381865 3.401451 3.872439 2.394231 + 21 C 5.968949 5.864490 4.424262 4.458488 4.859214 + 22 H 6.723392 6.450837 4.972338 4.775223 5.716201 + 23 H 6.427695 6.335985 4.896657 4.995917 5.389303 + 24 H 6.099981 6.237805 4.915086 5.085550 4.633819 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.602384 0.000000 + 13 H 3.405658 1.770407 0.000000 + 14 H 3.072743 2.468933 3.055108 0.000000 + 15 H 4.252151 2.707364 2.448152 1.767916 0.000000 + 16 H 4.318180 3.882034 2.767248 3.057685 2.435714 + 17 O 1.203393 2.757986 3.872591 3.870225 4.978954 + 18 O 1.330819 3.615897 4.386920 3.157924 4.652502 + 19 H 1.872726 3.795130 4.240375 2.869397 4.267295 + 20 H 3.283734 4.788383 4.193652 4.795641 5.296856 + 21 C 5.787004 6.963784 5.980678 6.370248 6.532002 + 22 H 6.362383 7.704511 6.842129 6.831229 7.124598 + 23 H 6.576366 7.461510 6.264692 6.970242 6.871548 + 24 H 5.611903 7.018387 6.123567 6.718161 7.001394 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.334736 0.000000 + 18 O 4.580895 2.214481 0.000000 + 19 H 3.875473 2.985311 0.972900 0.000000 + 20 H 3.652320 4.178271 3.446236 3.008161 0.000000 + 21 C 4.234598 6.807128 5.638744 4.895778 2.705666 + 22 H 4.883474 7.423574 5.997259 5.207166 3.465686 + 23 H 4.465191 7.570692 6.557239 5.811150 3.475020 + 24 H 4.824248 6.516073 5.534912 4.934350 2.366892 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.093017 0.000000 + 23 H 1.092707 1.753731 0.000000 + 24 H 1.091128 1.765643 1.765725 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.887175 0.954574 0.606445 + 2 6 0 -2.763046 0.013141 0.083766 + 3 6 0 -1.535008 -0.413692 -0.227601 + 4 7 0 -0.339156 0.224179 0.072906 + 5 6 0 0.867249 -0.083867 -0.682223 + 6 6 0 1.579009 1.271602 -0.841369 + 7 6 0 1.112245 2.038767 0.394416 + 8 6 0 -0.347877 1.615706 0.516333 + 9 1 0 -0.733516 1.698532 1.533938 + 10 1 0 0.644083 -0.530135 -1.654023 + 11 6 0 1.773911 -1.093025 0.030654 + 12 1 0 2.657936 1.162720 -0.919357 + 13 1 0 1.209146 1.757922 -1.744635 + 14 1 0 1.670360 1.714512 1.275147 + 15 1 0 1.227086 3.115686 0.292423 + 16 1 0 -0.995450 2.215983 -0.136032 + 17 8 0 2.758987 -1.558260 -0.480557 + 18 8 0 1.397639 -1.431584 1.261457 + 19 1 0 0.587393 -0.935447 1.470947 + 20 1 0 -1.406585 -1.362417 -0.740564 + 21 6 0 -3.997790 -0.768575 -0.236942 + 22 1 0 -4.556340 -1.028266 0.665981 + 23 1 0 -4.678198 -0.198615 -0.874280 + 24 1 0 -3.749818 -1.695894 -0.755740 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.7196342 0.7143498 0.5805021 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 640.4408974588 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 640.4399911398 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 640.4354606102 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18781 LenP2D= 39616. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.62D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Lowest energy guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-78940.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999832 0.013066 -0.005880 -0.011400 Ang= 2.10 deg. + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999981 0.004011 -0.001696 -0.004315 Ang= 0.70 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9366867. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1753. + Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1740 1712. + Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1753. + Iteration 1 A^-1*A deviation from orthogonality is 4.41D-15 for 721 687. + Error on total polarization charges = 0.03642 + SCF Done: E(RM062X) = -517.876802367 A.U. after 11 cycles + NFock= 11 Conv=0.80D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.84 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18781 LenP2D= 39616. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000162068 -0.000292256 0.000228680 + 2 6 -0.003248416 0.001263824 -0.000697737 + 3 6 0.002439401 0.000084101 -0.000377606 + 4 7 -0.000788828 0.001456955 0.002934049 + 5 6 -0.003133733 -0.000160861 -0.005112520 + 6 6 0.001596480 0.000645558 0.000067249 + 7 6 0.000329348 -0.000171110 0.000200115 + 8 6 -0.000356494 -0.002086150 0.001343328 + 9 1 0.000065540 0.000146712 -0.000496497 + 10 1 0.000523172 -0.000458651 0.001052159 + 11 6 0.000792034 -0.000189372 -0.001287717 + 12 1 -0.000050746 -0.000084882 -0.000036406 + 13 1 -0.000216506 0.000444581 0.000137127 + 14 1 -0.000223003 -0.000151972 -0.000010199 + 15 1 0.000365466 0.000225807 0.000239105 + 16 1 -0.000566747 0.000408708 -0.000342466 + 17 8 0.002841114 -0.002040572 0.002821055 + 18 8 -0.002827341 0.002384448 0.000179102 + 19 1 0.001914680 -0.001351574 -0.000740356 + 20 1 -0.000039733 0.000137947 0.000167754 + 21 6 0.000802658 0.000012337 -0.000636435 + 22 1 -0.000353446 -0.000023434 -0.000002845 + 23 1 -0.000114970 0.000067744 0.000092130 + 24 1 0.000088002 -0.000267888 0.000278931 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005112520 RMS 0.001303857 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004455340 RMS 0.000714846 + Search for a local minimum. + Step number 5 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 4 3 5 + DE= -5.80D-04 DEPred=-7.30D-04 R= 7.95D-01 + TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 5.9856D-01 1.2715D+00 + Trust test= 7.95D-01 RLast= 4.24D-01 DXMaxT set to 5.99D-01 + ITU= 1 -1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00310 0.00396 0.00601 0.00744 0.00843 + Eigenvalues --- 0.01686 0.01786 0.02392 0.02489 0.02678 + Eigenvalues --- 0.02912 0.03150 0.04725 0.04871 0.05049 + Eigenvalues --- 0.05305 0.05583 0.05845 0.06172 0.06532 + Eigenvalues --- 0.06677 0.06781 0.06883 0.07198 0.07215 + Eigenvalues --- 0.08331 0.09195 0.10628 0.14512 0.15933 + Eigenvalues --- 0.15996 0.15999 0.16000 0.16012 0.16895 + Eigenvalues --- 0.19088 0.19989 0.20961 0.21911 0.22378 + Eigenvalues --- 0.25088 0.27277 0.27990 0.28499 0.29870 + Eigenvalues --- 0.31019 0.33000 0.33912 0.34051 0.34058 + Eigenvalues --- 0.34126 0.34175 0.34274 0.34306 0.34321 + Eigenvalues --- 0.34331 0.34379 0.34574 0.34683 0.35195 + Eigenvalues --- 0.35495 0.47419 0.49685 0.53347 0.59246 + Eigenvalues --- 0.99729 + RFO step: Lambda=-5.79380915D-04 EMin= 3.10408263D-03 + Quartic linear search produced a step of -0.14747. + Iteration 1 RMS(Cart)= 0.04508977 RMS(Int)= 0.00099493 + Iteration 2 RMS(Cart)= 0.00153705 RMS(Int)= 0.00014953 + Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00014952 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014952 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04833 0.00035 0.00026 -0.00051 -0.00024 2.04808 + R2 2.52631 -0.00278 -0.00044 -0.00209 -0.00253 2.52378 + R3 2.82735 0.00046 0.00072 -0.00184 -0.00112 2.82623 + R4 2.62342 0.00018 -0.00214 0.01008 0.00794 2.63136 + R5 2.05251 -0.00005 -0.00014 0.00005 -0.00009 2.05242 + R6 2.75182 0.00012 -0.00211 0.00692 0.00483 2.75665 + R7 2.75994 0.00113 -0.00082 0.00525 0.00452 2.76445 + R8 2.90872 -0.00094 -0.00178 0.00709 0.00524 2.91396 + R9 2.06435 -0.00091 -0.00074 0.00084 0.00010 2.06445 + R10 2.89605 -0.00186 -0.00131 -0.00055 -0.00185 2.89420 + R11 2.88675 0.00062 0.00066 -0.00165 -0.00104 2.88571 + R12 2.05453 0.00002 -0.00020 0.00036 0.00017 2.05469 + R13 2.06075 -0.00046 -0.00044 0.00025 -0.00018 2.06057 + R14 2.88194 -0.00080 0.00030 -0.00428 -0.00395 2.87799 + R15 2.06346 -0.00005 -0.00021 0.00042 0.00021 2.06366 + R16 2.05568 -0.00026 -0.00035 0.00045 0.00010 2.05577 + R17 2.06240 -0.00039 -0.00019 -0.00036 -0.00055 2.06185 + R18 2.07463 -0.00044 -0.00041 0.00084 0.00044 2.07506 + R19 2.27408 -0.00446 -0.00168 0.00199 0.00031 2.27440 + R20 2.51488 -0.00032 0.00025 -0.00364 -0.00338 2.51150 + R21 1.83852 0.00184 0.00004 0.00166 0.00170 1.84021 + R22 2.06550 -0.00023 -0.00022 0.00029 0.00007 2.06558 + R23 2.06492 -0.00014 -0.00016 0.00025 0.00010 2.06501 + R24 2.06193 -0.00039 -0.00033 0.00023 -0.00009 2.06184 + A1 2.08841 -0.00000 -0.00037 0.00139 0.00103 2.08944 + A2 2.05177 -0.00041 -0.00056 0.00184 0.00128 2.05305 + A3 2.14284 0.00041 0.00095 -0.00338 -0.00243 2.14041 + A4 2.20703 -0.00121 -0.00164 0.00151 -0.00013 2.20690 + A5 2.09150 0.00069 0.00097 -0.00114 -0.00016 2.09134 + A6 1.98420 0.00053 0.00074 -0.00079 -0.00005 1.98415 + A7 2.09924 -0.00100 0.00301 -0.02427 -0.02192 2.07732 + A8 2.09250 0.00060 0.00368 -0.02105 -0.01814 2.07436 + A9 1.94329 0.00018 0.00289 -0.01180 -0.00996 1.93333 + A10 1.82391 -0.00031 -0.00166 0.00678 0.00493 1.82884 + A11 1.95895 0.00045 -0.00145 0.01027 0.00891 1.96786 + A12 1.96948 -0.00146 -0.00097 -0.00945 -0.01038 1.95910 + A13 1.94146 0.00003 0.00284 -0.00987 -0.00703 1.93443 + A14 1.93307 0.00080 -0.00018 0.00217 0.00214 1.93522 + A15 1.83969 0.00050 0.00144 -0.00027 0.00115 1.84084 + A16 1.78986 0.00061 0.00049 0.00339 0.00362 1.79347 + A17 1.95856 -0.00010 0.00019 -0.00174 -0.00143 1.95712 + A18 1.89813 -0.00025 -0.00039 -0.00156 -0.00193 1.89621 + A19 1.99495 -0.00031 0.00005 0.00147 0.00164 1.99659 + A20 1.92035 0.00005 0.00010 -0.00154 -0.00142 1.91892 + A21 1.89846 0.00002 -0.00041 -0.00008 -0.00053 1.89793 + A22 1.79046 -0.00009 0.00049 -0.00511 -0.00492 1.78554 + A23 1.92537 -0.00010 -0.00019 0.00214 0.00208 1.92745 + A24 1.97041 0.00032 0.00023 0.00094 0.00121 1.97162 + A25 1.92038 0.00018 0.00052 -0.00010 0.00045 1.92083 + A26 1.96405 -0.00020 -0.00049 0.00039 0.00005 1.96410 + A27 1.89193 -0.00011 -0.00050 0.00151 0.00096 1.89289 + A28 1.80731 -0.00026 -0.00087 0.00031 -0.00075 1.80656 + A29 1.93640 -0.00006 -0.00033 -0.00111 -0.00143 1.93497 + A30 1.92204 -0.00000 -0.00057 0.00278 0.00232 1.92436 + A31 1.97338 0.00025 0.00018 0.00173 0.00200 1.97537 + A32 1.94503 -0.00011 0.00116 -0.00422 -0.00303 1.94200 + A33 1.87983 0.00017 0.00035 0.00053 0.00086 1.88068 + A34 2.14272 -0.00053 -0.00182 0.00469 0.00288 2.14560 + A35 2.01579 0.00118 0.00230 -0.00485 -0.00254 2.01325 + A36 2.12466 -0.00065 -0.00053 0.00018 -0.00033 2.12432 + A37 1.88061 -0.00180 0.00083 -0.01108 -0.01025 1.87035 + A38 1.94850 -0.00039 -0.00003 -0.00081 -0.00084 1.94766 + A39 1.94591 -0.00007 0.00036 -0.00061 -0.00025 1.94566 + A40 1.93735 0.00020 -0.00009 0.00060 0.00051 1.93786 + A41 1.86247 0.00019 -0.00003 -0.00039 -0.00042 1.86205 + A42 1.88283 0.00007 -0.00007 0.00030 0.00023 1.88306 + A43 1.88334 0.00001 -0.00016 0.00096 0.00080 1.88414 + D1 0.02167 -0.00010 -0.00207 0.00664 0.00457 0.02625 + D2 3.12860 0.00001 0.00226 -0.00889 -0.00663 3.12197 + D3 -3.10016 -0.00016 -0.00466 0.01567 0.01101 -3.08915 + D4 0.00676 -0.00005 -0.00033 0.00015 -0.00019 0.00657 + D5 -1.03440 -0.00006 -0.00090 -0.00051 -0.00142 -1.03582 + D6 1.04700 -0.00013 -0.00072 -0.00197 -0.00269 1.04431 + D7 -3.13584 -0.00002 -0.00074 -0.00076 -0.00149 -3.13733 + D8 2.08783 0.00001 0.00163 -0.00937 -0.00773 2.08010 + D9 -2.11395 -0.00006 0.00182 -0.01082 -0.00900 -2.12296 + D10 -0.01361 0.00004 0.00180 -0.00961 -0.00781 -0.02142 + D11 -2.78023 0.00047 -0.01834 0.10457 0.08602 -2.69421 + D12 -0.24506 0.00010 0.00338 -0.00511 -0.00152 -0.24658 + D13 0.39420 0.00036 -0.02244 0.11929 0.09663 0.49084 + D14 2.92938 -0.00001 -0.00073 0.00961 0.00909 2.93847 + D15 2.46962 0.00035 0.01287 -0.03468 -0.02177 2.44785 + D16 0.36364 0.00026 0.01127 -0.03259 -0.02126 0.34238 + D17 -1.71201 0.00032 0.01110 -0.03288 -0.02172 -1.73374 + D18 -0.11279 0.00051 -0.00734 0.06897 0.06147 -0.05132 + D19 -2.21876 0.00042 -0.00895 0.07106 0.06198 -2.15679 + D20 1.98876 0.00048 -0.00911 0.07077 0.06152 2.05028 + D21 -2.89879 0.00030 -0.01205 0.03640 0.02439 -2.87440 + D22 1.26229 0.00019 -0.01158 0.03472 0.02320 1.28549 + D23 -0.81728 0.00002 -0.01145 0.03298 0.02155 -0.79573 + D24 -0.31394 -0.00044 0.00790 -0.06798 -0.06007 -0.37401 + D25 -2.43605 -0.00055 0.00836 -0.06965 -0.06126 -2.49730 + D26 1.76757 -0.00072 0.00850 -0.07139 -0.06291 1.70466 + D27 0.49115 -0.00047 0.00368 -0.04116 -0.03757 0.45358 + D28 2.63997 -0.00051 0.00415 -0.03817 -0.03406 2.60591 + D29 -1.54209 -0.00072 0.00349 -0.04042 -0.03692 -1.57900 + D30 2.60874 -0.00011 0.00243 -0.03000 -0.02767 2.58106 + D31 -1.52563 -0.00015 0.00289 -0.02701 -0.02416 -1.54979 + D32 0.57550 -0.00035 0.00224 -0.02926 -0.02702 0.54848 + D33 -1.63454 0.00103 0.00592 -0.03512 -0.02927 -1.66382 + D34 0.51428 0.00099 0.00638 -0.03213 -0.02576 0.48851 + D35 2.61541 0.00079 0.00573 -0.03438 -0.02862 2.58679 + D36 3.03025 0.00096 0.01249 0.05896 0.07154 3.10179 + D37 -0.10640 0.00057 0.01620 0.05443 0.07072 -0.03568 + D38 -1.21510 0.00017 0.00969 0.06291 0.07254 -1.14256 + D39 1.93144 -0.00021 0.01340 0.05838 0.07172 2.00316 + D40 0.88654 0.00094 0.01390 0.05208 0.06596 0.95250 + D41 -2.25011 0.00056 0.01761 0.04755 0.06514 -2.18497 + D42 -0.67686 -0.00001 0.00048 0.00325 0.00384 -0.67302 + D43 1.36841 0.00011 0.00125 0.00136 0.00266 1.37108 + D44 -2.79510 0.00012 0.00063 0.00551 0.00625 -2.78885 + D45 -2.80104 -0.00013 -0.00010 0.00232 0.00228 -2.79876 + D46 -0.75577 -0.00001 0.00067 0.00043 0.00110 -0.75467 + D47 1.36390 0.00000 0.00005 0.00458 0.00468 1.36859 + D48 1.34037 0.00003 0.00033 0.00254 0.00288 1.34325 + D49 -2.89754 0.00015 0.00110 0.00066 0.00171 -2.89584 + D50 -0.77787 0.00016 0.00048 0.00480 0.00529 -0.77258 + D51 0.61129 -0.00014 -0.00561 0.03914 0.03362 0.64490 + D52 2.70839 -0.00025 -0.00646 0.03891 0.03247 2.74085 + D53 -1.45436 0.00007 -0.00500 0.03773 0.03278 -1.42157 + D54 -1.43754 -0.00006 -0.00588 0.03941 0.03361 -1.40393 + D55 0.65956 -0.00017 -0.00673 0.03917 0.03246 0.69202 + D56 2.78000 0.00015 -0.00527 0.03799 0.03278 2.81278 + D57 2.73387 0.00008 -0.00528 0.03729 0.03203 2.76591 + D58 -1.45221 -0.00002 -0.00613 0.03705 0.03089 -1.42133 + D59 0.66823 0.00029 -0.00467 0.03587 0.03120 0.69943 + D60 -0.01158 0.00133 0.00009 0.03800 0.03810 0.02652 + D61 3.13490 0.00095 0.00378 0.03351 0.03729 -3.11100 + Item Value Threshold Converged? + Maximum Force 0.004455 0.000450 NO + RMS Force 0.000715 0.000300 NO + Maximum Displacement 0.215838 0.001800 NO + RMS Displacement 0.045109 0.001200 NO + Predicted change in Energy=-3.242553D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.210587 -1.112694 0.840572 + 2 6 0 2.294233 -0.406577 0.022634 + 3 6 0 1.210852 0.252419 -0.396462 + 4 7 0 -0.072438 0.157494 0.135596 + 5 6 0 -1.216346 0.461568 -0.717040 + 6 6 0 -2.277750 -0.592296 -0.342119 + 7 6 0 -1.902754 -0.952632 1.093646 + 8 6 0 -0.380658 -0.948314 1.042362 + 9 1 0 0.081502 -0.791091 2.018144 + 10 1 0 -0.975716 0.409100 -1.781377 + 11 6 0 -1.749706 1.878871 -0.488122 + 12 1 0 -3.290255 -0.214070 -0.460406 + 13 1 0 -2.150356 -1.460805 -0.988994 + 14 1 0 -2.256367 -0.184239 1.784363 + 15 1 0 -2.306540 -1.912046 1.409776 + 16 1 0 0.006886 -1.892148 0.636456 + 17 8 0 -2.664101 2.343551 -1.117810 + 18 8 0 -1.128419 2.574679 0.458542 + 19 1 0 -0.413794 2.012075 0.806495 + 20 1 0 1.296133 0.973899 -1.203800 + 21 6 0 3.649711 -0.190498 -0.571284 + 22 1 0 4.362711 0.170549 0.174403 + 23 1 0 4.061712 -1.118159 -0.976029 + 24 1 0 3.610874 0.541166 -1.379746 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.083799 0.000000 + 3 C 2.096009 1.335526 0.000000 + 4 N 2.706025 2.435583 1.392454 0.000000 + 5 C 4.080237 3.691200 2.457195 1.458758 0.000000 + 6 C 4.670626 4.590269 3.589825 2.377772 1.542003 + 7 C 4.124226 4.365769 3.656106 2.345271 2.397853 + 8 C 2.604283 2.913480 2.458633 1.462887 2.404504 + 9 H 2.454202 3.004345 2.862632 2.113646 3.276400 + 10 H 4.398068 3.822610 2.592994 2.134011 1.092460 + 11 C 5.137977 4.673070 3.379150 2.483020 1.531543 + 12 H 5.723577 5.608644 4.525667 3.293573 2.196234 + 13 H 4.741974 4.678585 3.818894 2.863798 2.154495 + 14 H 4.659018 4.884780 4.119256 2.757673 2.784911 + 15 H 4.622487 5.035643 4.507709 3.301172 3.368369 + 16 H 2.346382 2.795649 2.667512 2.111442 2.977957 + 17 O 6.288361 5.783502 4.461888 3.614774 2.408002 + 18 O 4.989151 4.559873 3.405307 2.657475 2.419703 + 19 H 4.080774 3.714528 2.680106 2.001524 2.317180 + 20 H 3.060973 2.099061 1.086095 2.081702 2.609976 + 21 C 2.216949 1.495577 2.484909 3.804625 4.911716 + 22 H 2.592707 2.152838 3.204185 4.435338 5.657318 + 23 H 2.593595 2.151200 3.215865 4.467012 5.515480 + 24 H 3.102559 2.144395 2.609660 4.001281 4.873148 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527052 0.000000 + 8 C 2.375394 1.522966 0.000000 + 9 H 3.343117 2.195008 1.091082 0.000000 + 10 H 2.183931 3.313529 3.189071 4.122442 0.000000 + 11 C 2.531168 3.246971 3.494231 4.094312 2.105183 + 12 H 1.087296 2.210364 3.356066 4.224323 2.736859 + 13 H 1.090405 2.157993 2.742423 3.804285 2.346103 + 14 H 2.165386 1.092044 2.157002 2.426634 3.834921 + 15 H 2.193559 1.087867 2.184672 2.707285 4.164405 + 16 H 2.804779 2.176795 1.098077 1.768320 3.479535 + 17 O 3.061072 4.041659 4.551575 5.215221 2.651993 + 18 O 3.462911 3.666725 3.648489 3.901881 3.119341 + 19 H 3.402410 3.330006 2.969955 3.093727 3.095540 + 20 H 3.996011 4.384365 3.398790 3.869295 2.411201 + 21 C 5.945482 5.846598 4.407041 4.449490 4.818549 + 22 H 6.704063 6.431376 4.950228 4.759505 5.690411 + 23 H 6.392743 6.315521 4.882356 4.991404 5.325109 + 24 H 6.085828 6.224885 4.900764 5.077109 4.606034 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.598934 0.000000 + 13 H 3.400710 1.770063 0.000000 + 14 H 3.110839 2.471599 3.054892 0.000000 + 15 H 4.275877 2.710792 2.445834 1.768657 0.000000 + 16 H 4.309393 3.858780 2.735294 3.058914 2.439335 + 17 O 1.203558 2.713978 3.841049 3.870217 4.962524 + 18 O 1.329030 3.646248 4.407363 3.262161 4.735347 + 19 H 1.865057 3.851595 4.277888 3.029042 4.398312 + 20 H 3.257040 4.795713 4.225188 4.784418 5.304593 + 21 C 5.782984 6.940892 5.952222 6.358527 6.508859 + 22 H 6.381140 7.688875 6.814312 6.821293 7.095227 + 23 H 6.556891 7.425272 6.221524 6.957736 6.846674 + 24 H 5.596451 7.002938 6.111656 6.705394 6.986806 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.305918 0.000000 + 18 O 4.612278 2.212832 0.000000 + 19 H 3.930501 2.979381 0.973799 0.000000 + 20 H 3.641829 4.191277 3.347287 2.836009 0.000000 + 21 C 4.198145 6.825271 5.615806 4.823036 2.700967 + 22 H 4.841634 7.467787 6.001090 5.158077 3.456691 + 23 H 4.431792 7.565719 6.529358 5.745077 3.475200 + 24 H 4.793205 6.533951 5.474977 4.810528 2.361406 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.093056 0.000000 + 23 H 1.092758 1.753528 0.000000 + 24 H 1.091078 1.765785 1.766240 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.890221 0.978016 0.546053 + 2 6 0 -2.756378 0.017126 0.062941 + 3 6 0 -1.523936 -0.429444 -0.192579 + 4 7 0 -0.329329 0.210202 0.127883 + 5 6 0 0.861002 -0.074601 -0.665826 + 6 6 0 1.564296 1.288595 -0.823461 + 7 6 0 1.087576 2.058217 0.406298 + 8 6 0 -0.366148 1.618877 0.520711 + 9 1 0 -0.770724 1.731038 1.527786 + 10 1 0 0.624995 -0.505211 -1.641708 + 11 6 0 1.783608 -1.089182 0.016119 + 12 1 0 2.644160 1.186222 -0.898455 + 13 1 0 1.194133 1.769115 -1.729586 + 14 1 0 1.644374 1.744623 1.291846 + 15 1 0 1.190202 3.135878 0.298726 + 16 1 0 -1.009241 2.187783 -0.163796 + 17 8 0 2.799485 -1.492054 -0.488104 + 18 8 0 1.384694 -1.506237 1.213304 + 19 1 0 0.533688 -1.071352 1.400251 + 20 1 0 -1.387257 -1.400222 -0.660031 + 21 6 0 -3.984021 -0.772871 -0.261943 + 22 1 0 -4.566784 -0.997673 0.635064 + 23 1 0 -4.645779 -0.224445 -0.936794 + 24 1 0 -3.725669 -1.719154 -0.739703 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.7191969 0.7177312 0.5792233 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 640.5961065555 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 640.5951967346 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 640.5906881770 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18783 LenP2D= 39618. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.40D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-78940.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999974 -0.006532 0.001251 -0.002783 Ang= -0.83 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9356268. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1764. + Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 976 305. + Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1764. + Iteration 1 A^-1*A deviation from orthogonality is 8.95D-15 for 1004 968. + Error on total polarization charges = 0.03616 + SCF Done: E(RM062X) = -517.876916335 A.U. after 11 cycles + NFock= 11 Conv=0.91D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.83 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18783 LenP2D= 39618. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000291340 -0.000348916 0.000082289 + 2 6 -0.002790885 0.001648211 -0.000562696 + 3 6 0.002556914 0.000186331 -0.000050599 + 4 7 0.001521069 -0.001394583 0.000791258 + 5 6 -0.006035851 0.000064195 -0.003663491 + 6 6 0.001969962 0.000960274 -0.000474299 + 7 6 0.000231339 0.000221884 0.000044491 + 8 6 -0.000518209 -0.001065187 0.002299762 + 9 1 0.000159750 0.000429819 -0.000694032 + 10 1 0.001273816 -0.000416168 0.001161767 + 11 6 -0.000615049 0.000145015 -0.001374318 + 12 1 0.000140623 -0.000037890 -0.000128753 + 13 1 -0.000405427 0.000318215 0.000202050 + 14 1 -0.000038241 -0.000073392 -0.000188913 + 15 1 0.000282788 0.000200535 0.000085115 + 16 1 -0.000648750 0.000740710 -0.000500392 + 17 8 0.002568177 -0.002180921 0.002202282 + 18 8 -0.001129352 0.002930858 -0.000488126 + 19 1 0.000525055 -0.001970035 0.001668211 + 20 1 -0.000171987 -0.000019767 -0.000229862 + 21 6 0.001303469 -0.000113295 -0.000556114 + 22 1 -0.000364109 -0.000026342 -0.000036722 + 23 1 -0.000188139 0.000123899 0.000115693 + 24 1 0.000081694 -0.000323448 0.000295401 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006035851 RMS 0.001332202 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003944525 RMS 0.000691018 + Search for a local minimum. + Step number 6 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 4 3 5 6 + DE= -1.14D-04 DEPred=-3.24D-04 R= 3.51D-01 + Trust test= 3.51D-01 RLast= 3.07D-01 DXMaxT set to 5.99D-01 + ITU= 0 1 -1 1 1 0 + Eigenvalues --- 0.00267 0.00544 0.00652 0.00775 0.00848 + Eigenvalues --- 0.01692 0.01813 0.02453 0.02667 0.02865 + Eigenvalues --- 0.02914 0.03377 0.04523 0.04806 0.05267 + Eigenvalues --- 0.05364 0.05758 0.05840 0.06225 0.06544 + Eigenvalues --- 0.06621 0.06772 0.06917 0.07203 0.07215 + Eigenvalues --- 0.08329 0.09248 0.10598 0.14300 0.15760 + Eigenvalues --- 0.15994 0.16000 0.16002 0.16013 0.16587 + Eigenvalues --- 0.18600 0.19703 0.20836 0.21986 0.22384 + Eigenvalues --- 0.25331 0.27301 0.27655 0.28477 0.30434 + Eigenvalues --- 0.30824 0.33090 0.33252 0.34050 0.34057 + Eigenvalues --- 0.34125 0.34160 0.34275 0.34291 0.34321 + Eigenvalues --- 0.34330 0.34382 0.34475 0.34673 0.35155 + Eigenvalues --- 0.35544 0.47043 0.49774 0.53517 0.59009 + Eigenvalues --- 1.02769 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 + RFO step: Lambda=-3.33985316D-04. + DidBck=T Rises=F RFO-DIIS coefs: 0.73132 0.26868 + Iteration 1 RMS(Cart)= 0.02084662 RMS(Int)= 0.00030439 + Iteration 2 RMS(Cart)= 0.00044156 RMS(Int)= 0.00005724 + Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005724 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04808 0.00027 0.00007 0.00056 0.00062 2.04871 + R2 2.52378 -0.00203 0.00068 -0.00304 -0.00236 2.52142 + R3 2.82623 0.00078 0.00030 0.00098 0.00128 2.82751 + R4 2.63136 0.00110 -0.00213 0.00291 0.00077 2.63213 + R5 2.05242 0.00014 0.00002 0.00041 0.00043 2.05286 + R6 2.75665 0.00131 -0.00130 0.00575 0.00443 2.76108 + R7 2.76445 0.00010 -0.00121 0.00242 0.00116 2.76562 + R8 2.91396 -0.00213 -0.00141 -0.00314 -0.00451 2.90945 + R9 2.06445 -0.00083 -0.00003 -0.00134 -0.00137 2.06308 + R10 2.89420 -0.00117 0.00050 -0.00313 -0.00263 2.89156 + R11 2.88571 0.00064 0.00028 0.00055 0.00086 2.88657 + R12 2.05469 -0.00013 -0.00004 0.00020 0.00016 2.05485 + R13 2.06057 -0.00042 0.00005 -0.00054 -0.00049 2.06008 + R14 2.87799 -0.00031 0.00106 -0.00220 -0.00114 2.87685 + R15 2.06366 -0.00016 -0.00006 0.00004 -0.00002 2.06365 + R16 2.05577 -0.00026 -0.00003 -0.00016 -0.00018 2.05559 + R17 2.06185 -0.00049 0.00015 -0.00082 -0.00068 2.06117 + R18 2.07506 -0.00068 -0.00012 -0.00115 -0.00126 2.07380 + R19 2.27440 -0.00394 -0.00008 -0.00167 -0.00176 2.27264 + R20 2.51150 0.00106 0.00091 0.00147 0.00238 2.51389 + R21 1.84021 0.00212 -0.00046 0.00387 0.00341 1.84363 + R22 2.06558 -0.00027 -0.00002 -0.00041 -0.00043 2.06515 + R23 2.06501 -0.00022 -0.00003 -0.00027 -0.00029 2.06472 + R24 2.06184 -0.00044 0.00003 -0.00064 -0.00062 2.06122 + A1 2.08944 -0.00010 -0.00028 0.00070 0.00043 2.08987 + A2 2.05305 -0.00081 -0.00034 -0.00285 -0.00320 2.04986 + A3 2.14041 0.00091 0.00065 0.00221 0.00286 2.14326 + A4 2.20690 -0.00060 0.00003 -0.00147 -0.00143 2.20546 + A5 2.09134 0.00045 0.00004 0.00133 0.00138 2.09272 + A6 1.98415 0.00016 0.00001 0.00022 0.00024 1.98439 + A7 2.07732 -0.00076 0.00589 -0.00579 0.00039 2.07772 + A8 2.07436 0.00130 0.00487 0.00193 0.00715 2.08151 + A9 1.93333 -0.00041 0.00268 -0.00265 0.00038 1.93371 + A10 1.82884 0.00044 -0.00132 -0.00039 -0.00169 1.82715 + A11 1.96786 -0.00088 -0.00239 -0.00402 -0.00642 1.96144 + A12 1.95910 -0.00059 0.00279 -0.00990 -0.00712 1.95199 + A13 1.93443 0.00049 0.00189 0.00503 0.00691 1.94134 + A14 1.93522 -0.00031 -0.00058 -0.00042 -0.00106 1.93416 + A15 1.84084 0.00082 -0.00031 0.00954 0.00921 1.85005 + A16 1.79347 -0.00015 -0.00097 0.00128 0.00038 1.79385 + A17 1.95712 -0.00010 0.00038 -0.00077 -0.00043 1.95669 + A18 1.89621 0.00025 0.00052 0.00158 0.00209 1.89830 + A19 1.99659 0.00004 -0.00044 -0.00115 -0.00163 1.99496 + A20 1.91892 0.00014 0.00038 0.00085 0.00122 1.92015 + A21 1.89793 -0.00015 0.00014 -0.00146 -0.00130 1.89663 + A22 1.78554 0.00033 0.00132 -0.00124 0.00018 1.78572 + A23 1.92745 -0.00017 -0.00056 0.00028 -0.00033 1.92712 + A24 1.97162 0.00004 -0.00033 0.00131 0.00098 1.97260 + A25 1.92083 0.00005 -0.00012 0.00138 0.00126 1.92208 + A26 1.96410 -0.00031 -0.00001 -0.00165 -0.00172 1.96239 + A27 1.89289 0.00006 -0.00026 -0.00007 -0.00031 1.89258 + A28 1.80656 -0.00029 0.00020 -0.00175 -0.00151 1.80505 + A29 1.93497 -0.00030 0.00038 -0.00141 -0.00102 1.93395 + A30 1.92436 -0.00004 -0.00062 -0.00178 -0.00245 1.92191 + A31 1.97537 0.00058 -0.00054 0.00340 0.00284 1.97822 + A32 1.94200 -0.00024 0.00081 -0.00316 -0.00235 1.93965 + A33 1.88068 0.00026 -0.00023 0.00425 0.00403 1.88471 + A34 2.14560 -0.00141 -0.00077 -0.00132 -0.00209 2.14351 + A35 2.01325 0.00162 0.00068 0.00176 0.00244 2.01570 + A36 2.12432 -0.00021 0.00009 -0.00044 -0.00035 2.12397 + A37 1.87035 -0.00043 0.00275 -0.00626 -0.00351 1.86685 + A38 1.94766 -0.00034 0.00023 -0.00257 -0.00235 1.94531 + A39 1.94566 -0.00014 0.00007 -0.00131 -0.00124 1.94442 + A40 1.93786 0.00020 -0.00014 0.00164 0.00150 1.93937 + A41 1.86205 0.00021 0.00011 0.00129 0.00141 1.86345 + A42 1.88306 0.00007 -0.00006 0.00045 0.00038 1.88344 + A43 1.88414 0.00002 -0.00022 0.00062 0.00041 1.88455 + D1 0.02625 -0.00009 -0.00123 -0.00108 -0.00231 0.02394 + D2 3.12197 0.00010 0.00178 0.00140 0.00319 3.12516 + D3 -3.08915 -0.00020 -0.00296 -0.00372 -0.00668 -3.09583 + D4 0.00657 -0.00001 0.00005 -0.00124 -0.00119 0.00538 + D5 -1.03582 -0.00007 0.00038 -0.00472 -0.00434 -1.04015 + D6 1.04431 -0.00013 0.00072 -0.00569 -0.00496 1.03935 + D7 -3.13733 -0.00007 0.00040 -0.00467 -0.00426 3.14159 + D8 2.08010 0.00004 0.00208 -0.00209 -0.00001 2.08009 + D9 -2.12296 -0.00002 0.00242 -0.00305 -0.00064 -2.12359 + D10 -0.02142 0.00005 0.00210 -0.00203 0.00007 -0.02135 + D11 -2.69421 0.00003 -0.02311 0.01620 -0.00684 -2.70105 + D12 -0.24658 0.00007 0.00041 0.00525 0.00559 -0.24099 + D13 0.49084 -0.00016 -0.02596 0.01382 -0.01207 0.47876 + D14 2.93847 -0.00012 -0.00244 0.00287 0.00036 2.93882 + D15 2.44785 0.00043 0.00585 0.00363 0.00944 2.45729 + D16 0.34238 0.00004 0.00571 -0.00002 0.00568 0.34806 + D17 -1.73374 0.00002 0.00584 -0.00253 0.00327 -1.73047 + D18 -0.05132 -0.00026 -0.01652 0.01192 -0.00454 -0.05586 + D19 -2.15679 -0.00065 -0.01665 0.00828 -0.00831 -2.16509 + D20 2.05028 -0.00067 -0.01653 0.00576 -0.01071 2.03957 + D21 -2.87440 0.00029 -0.00655 -0.00225 -0.00881 -2.88321 + D22 1.28549 -0.00006 -0.00623 -0.00452 -0.01077 1.27473 + D23 -0.79573 -0.00017 -0.00579 -0.00777 -0.01356 -0.80929 + D24 -0.37401 0.00013 0.01614 -0.01372 0.00240 -0.37161 + D25 -2.49730 -0.00023 0.01646 -0.01599 0.00045 -2.49685 + D26 1.70466 -0.00033 0.01690 -0.01924 -0.00234 1.70232 + D27 0.45358 0.00012 0.01009 -0.00544 0.00469 0.45827 + D28 2.60591 0.00001 0.00915 -0.00643 0.00273 2.60864 + D29 -1.57900 -0.00008 0.00992 -0.00769 0.00223 -1.57677 + D30 2.58106 -0.00040 0.00743 -0.00776 -0.00030 2.58077 + D31 -1.54979 -0.00050 0.00649 -0.00875 -0.00225 -1.55205 + D32 0.54848 -0.00059 0.00726 -0.01001 -0.00275 0.54573 + D33 -1.66382 0.00072 0.00787 0.00690 0.01479 -1.64903 + D34 0.48851 0.00062 0.00692 0.00590 0.01283 0.50134 + D35 2.58679 0.00053 0.00769 0.00465 0.01233 2.59912 + D36 3.10179 -0.00045 -0.01922 -0.02275 -0.04200 3.05979 + D37 -0.03568 -0.00103 -0.01900 -0.02216 -0.04120 -0.07688 + D38 -1.14256 -0.00047 -0.01949 -0.02979 -0.04926 -1.19182 + D39 2.00316 -0.00105 -0.01927 -0.02920 -0.04846 1.95470 + D40 0.95250 0.00044 -0.01772 -0.01825 -0.03594 0.91655 + D41 -2.18497 -0.00014 -0.01750 -0.01766 -0.03514 -2.22011 + D42 -0.67302 -0.00028 -0.00103 -0.00340 -0.00448 -0.67749 + D43 1.37108 -0.00012 -0.00072 -0.00233 -0.00307 1.36800 + D44 -2.78885 -0.00014 -0.00168 -0.00131 -0.00303 -2.79188 + D45 -2.79876 -0.00008 -0.00061 -0.00268 -0.00331 -2.80207 + D46 -0.75467 0.00008 -0.00029 -0.00161 -0.00191 -0.75658 + D47 1.36859 0.00006 -0.00126 -0.00059 -0.00186 1.36673 + D48 1.34325 -0.00001 -0.00077 -0.00058 -0.00137 1.34189 + D49 -2.89584 0.00015 -0.00046 0.00048 0.00004 -2.89580 + D50 -0.77258 0.00013 -0.00142 0.00151 0.00008 -0.77250 + D51 0.64490 -0.00002 -0.00903 0.00955 0.00047 0.64538 + D52 2.74085 -0.00026 -0.00872 0.00852 -0.00022 2.74063 + D53 -1.42157 0.00031 -0.00881 0.01418 0.00534 -1.41623 + D54 -1.40393 -0.00002 -0.00903 0.00927 0.00021 -1.40372 + D55 0.69202 -0.00026 -0.00872 0.00824 -0.00049 0.69153 + D56 2.81278 0.00031 -0.00881 0.01390 0.00507 2.81785 + D57 2.76591 0.00008 -0.00861 0.00950 0.00088 2.76679 + D58 -1.42133 -0.00017 -0.00830 0.00848 0.00019 -1.42114 + D59 0.69943 0.00041 -0.00838 0.01413 0.00575 0.70518 + D60 0.02652 -0.00107 -0.01024 -0.00971 -0.01995 0.00657 + D61 -3.11100 -0.00164 -0.01002 -0.00913 -0.01915 -3.13015 + Item Value Threshold Converged? + Maximum Force 0.003945 0.000450 NO + RMS Force 0.000691 0.000300 NO + Maximum Displacement 0.112321 0.001800 NO + RMS Displacement 0.020857 0.001200 NO + Predicted change in Energy=-1.691815D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.216374 -1.101788 0.839925 + 2 6 0 2.297851 -0.399515 0.018032 + 3 6 0 1.213596 0.252929 -0.405057 + 4 7 0 -0.070031 0.153254 0.126388 + 5 6 0 -1.216553 0.457572 -0.726663 + 6 6 0 -2.277079 -0.590870 -0.343953 + 7 6 0 -1.902904 -0.940219 1.095223 + 8 6 0 -0.381430 -0.944049 1.043335 + 9 1 0 0.084590 -0.780410 2.015820 + 10 1 0 -0.970790 0.401773 -1.788911 + 11 6 0 -1.742435 1.874775 -0.489304 + 12 1 0 -3.289193 -0.211852 -0.463799 + 13 1 0 -2.153532 -1.464514 -0.984191 + 14 1 0 -2.253627 -0.164388 1.779051 + 15 1 0 -2.309608 -1.895162 1.420675 + 16 1 0 -0.001646 -1.891665 0.640728 + 17 8 0 -2.628262 2.359170 -1.142745 + 18 8 0 -1.148924 2.548784 0.492088 + 19 1 0 -0.464044 1.963136 0.865933 + 20 1 0 1.295085 0.968566 -1.218275 + 21 6 0 3.654338 -0.188836 -0.577226 + 22 1 0 4.364793 0.179206 0.167138 + 23 1 0 4.065797 -1.120898 -0.971870 + 24 1 0 3.617636 0.534803 -1.392541 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.084129 0.000000 + 3 C 2.095424 1.334277 0.000000 + 4 N 2.704055 2.433960 1.392863 0.000000 + 5 C 4.082988 3.693265 2.459864 1.461102 0.000000 + 6 C 4.674798 4.593217 3.591733 2.376133 1.539615 + 7 C 4.130344 4.370246 3.658827 2.343875 2.396699 + 8 C 2.610526 2.919985 2.464691 1.463501 2.407252 + 9 H 2.455711 3.005789 2.864104 2.113194 3.278229 + 10 H 4.396532 3.819832 2.590125 2.131080 1.091734 + 11 C 5.128250 4.664085 3.372773 2.477830 1.530148 + 12 H 5.727386 5.610921 4.527094 3.293118 2.193869 + 13 H 4.749216 4.685455 3.823945 2.862086 2.153756 + 14 H 4.662788 4.885942 4.118995 2.756861 2.782258 + 15 H 4.631547 5.043119 4.512267 3.299529 3.367668 + 16 H 2.362880 2.811041 2.677641 2.109720 2.977360 + 17 O 6.275326 5.764055 4.443007 3.608505 2.404604 + 18 O 4.977239 4.560423 3.414283 2.652604 2.421383 + 19 H 4.071741 3.732173 2.711955 1.994453 2.317186 + 20 H 3.061262 2.098962 1.086324 2.082401 2.609812 + 21 C 2.215747 1.496253 2.486367 3.805656 4.915867 + 22 H 2.590229 2.151603 3.203573 4.435087 5.659310 + 23 H 2.589079 2.150798 3.216166 4.464830 5.518597 + 24 H 3.102559 2.145809 2.614190 4.006447 4.880445 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527507 0.000000 + 8 C 2.375455 1.522363 0.000000 + 9 H 3.343940 2.196172 1.090725 0.000000 + 10 H 2.186237 3.314816 3.190642 4.121573 0.000000 + 11 C 2.527128 3.234294 3.485266 4.082116 2.110486 + 12 H 1.087378 2.209720 3.355987 4.225421 2.739972 + 13 H 1.090148 2.159088 2.742642 3.804898 2.351484 + 14 H 2.165545 1.092035 2.157376 2.429568 3.833609 + 15 H 2.194572 1.087770 2.182858 2.707222 4.167707 + 16 H 2.799869 2.174074 1.097408 1.770085 3.478828 + 17 O 3.076383 4.052235 4.553949 5.214696 2.645023 + 18 O 3.439350 3.620138 3.618398 3.863528 3.137570 + 19 H 3.357658 3.248440 2.913764 3.024943 3.121352 + 20 H 3.994576 4.384389 3.403480 3.870864 2.404385 + 21 C 5.949601 5.851888 4.414067 4.451623 4.817552 + 22 H 6.705870 6.434165 4.955407 4.760107 5.687188 + 23 H 6.395881 6.319091 4.885709 4.989211 5.324781 + 24 H 6.092155 6.232257 4.910502 5.082237 4.607436 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.597522 0.000000 + 13 H 3.400700 1.769095 0.000000 + 14 H 3.092723 2.470835 3.055462 0.000000 + 15 H 4.264050 2.710048 2.448100 1.768373 0.000000 + 16 H 4.300394 3.853533 2.730098 3.057889 2.436189 + 17 O 1.202628 2.740064 3.856302 3.878864 4.977148 + 18 O 1.330291 3.621544 4.392630 3.199679 4.685949 + 19 H 1.865143 3.805289 4.245717 2.926218 4.312807 + 20 H 3.252559 4.793561 4.227012 4.781308 5.306487 + 21 C 5.778527 6.944495 5.960229 6.360557 6.517039 + 22 H 6.372134 7.689896 6.820259 6.820543 7.100843 + 23 H 6.553051 7.428349 6.228826 6.958276 6.853433 + 24 H 5.598368 7.008876 6.121307 6.709665 6.996509 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.305609 0.000000 + 18 O 4.588675 2.212933 0.000000 + 19 H 3.888961 2.979173 0.975605 0.000000 + 20 H 3.649428 4.163188 3.375739 2.903037 0.000000 + 21 C 4.212987 6.803176 5.631103 4.865671 2.704921 + 22 H 4.855778 7.441159 6.010122 5.195034 3.459128 + 23 H 4.442819 7.546555 6.542405 5.779986 3.478997 + 24 H 4.808444 6.511679 5.507091 4.878622 2.369127 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092830 0.000000 + 23 H 1.092604 1.754140 0.000000 + 24 H 1.090752 1.765585 1.766114 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.887490 0.977624 0.548283 + 2 6 0 -2.755220 0.015157 0.067142 + 3 6 0 -1.525061 -0.431295 -0.193023 + 4 7 0 -0.329818 0.212593 0.118217 + 5 6 0 0.861319 -0.080304 -0.675647 + 6 6 0 1.567615 1.278354 -0.835673 + 7 6 0 1.098211 2.050343 0.395982 + 8 6 0 -0.357933 1.621746 0.512340 + 9 1 0 -0.762538 1.734533 1.518945 + 10 1 0 0.617099 -0.515695 -1.646562 + 11 6 0 1.775834 -1.089896 0.021303 + 12 1 0 2.647035 1.171945 -0.912614 + 13 1 0 1.199090 1.760664 -1.741205 + 14 1 0 1.655239 1.732578 1.279886 + 15 1 0 1.206724 3.127466 0.289802 + 16 1 0 -0.994718 2.193237 -0.174833 + 17 8 0 2.768750 -1.532998 -0.492597 + 18 8 0 1.397975 -1.456528 1.242973 + 19 1 0 0.569640 -0.980113 1.439682 + 20 1 0 -1.388965 -1.402095 -0.661133 + 21 6 0 -3.987374 -0.771081 -0.252856 + 22 1 0 -4.564687 -0.993765 0.647921 + 23 1 0 -4.649977 -0.218691 -0.923383 + 24 1 0 -3.735876 -1.717766 -0.732726 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.7179171 0.7179166 0.5811661 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 640.8777876933 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 640.8768802099 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 640.8723623413 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18782 LenP2D= 39629. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.36D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-78940.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999986 0.005076 -0.000968 0.001292 Ang= 0.61 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9335088. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1754. + Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1754 1751. + Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1754. + Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 737 683. + Error on total polarization charges = 0.03626 + SCF Done: E(RM062X) = -517.877115533 A.U. after 11 cycles + NFock= 11 Conv=0.35D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.84 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18782 LenP2D= 39629. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000125835 -0.000203292 0.000024000 + 2 6 -0.001343417 0.000629752 -0.000262170 + 3 6 0.000832147 0.000270294 -0.000213451 + 4 7 0.000524641 -0.000830928 0.001046288 + 5 6 -0.002652215 0.000034952 -0.001681049 + 6 6 0.000947164 0.000534934 -0.000178796 + 7 6 0.000043797 -0.000001555 0.000120778 + 8 6 0.000102856 -0.000561343 0.000796753 + 9 1 0.000146783 0.000196024 -0.000463918 + 10 1 0.000437687 -0.000005848 0.000828483 + 11 6 0.000422641 0.001118711 -0.001438634 + 12 1 0.000052942 -0.000081880 -0.000107852 + 13 1 -0.000219673 0.000187954 0.000133600 + 14 1 -0.000052305 -0.000095572 -0.000118479 + 15 1 0.000090324 0.000181402 0.000015918 + 16 1 -0.000249967 0.000202507 -0.000151936 + 17 8 0.001088738 -0.001407706 0.001452520 + 18 8 -0.001171517 0.000895778 -0.000086893 + 19 1 0.000557067 -0.000843606 0.000197755 + 20 1 -0.000213372 -0.000077482 0.000029491 + 21 6 0.000750286 -0.000051061 -0.000131642 + 22 1 -0.000102112 -0.000026674 -0.000079677 + 23 1 -0.000097565 0.000103103 0.000102743 + 24 1 -0.000020767 -0.000168463 0.000166169 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002652215 RMS 0.000661254 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002156630 RMS 0.000321796 + Search for a local minimum. + Step number 7 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 4 3 5 6 7 + DE= -1.99D-04 DEPred=-1.69D-04 R= 1.18D+00 + TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.0066D+00 3.5251D-01 + Trust test= 1.18D+00 RLast= 1.18D-01 DXMaxT set to 5.99D-01 + ITU= 1 0 1 -1 1 1 0 + Eigenvalues --- 0.00314 0.00555 0.00684 0.00783 0.00844 + Eigenvalues --- 0.01694 0.01797 0.02453 0.02663 0.02900 + Eigenvalues --- 0.03017 0.03571 0.04729 0.04902 0.04979 + Eigenvalues --- 0.05383 0.05395 0.05795 0.06260 0.06471 + Eigenvalues --- 0.06752 0.06805 0.06900 0.07205 0.07227 + Eigenvalues --- 0.08334 0.09224 0.10576 0.13860 0.15481 + Eigenvalues --- 0.15998 0.16000 0.16005 0.16056 0.16517 + Eigenvalues --- 0.18382 0.19844 0.20855 0.21767 0.22282 + Eigenvalues --- 0.25252 0.27023 0.27382 0.28304 0.29155 + Eigenvalues --- 0.30827 0.32993 0.33526 0.34050 0.34058 + Eigenvalues --- 0.34113 0.34242 0.34278 0.34307 0.34322 + Eigenvalues --- 0.34345 0.34361 0.34413 0.34522 0.34705 + Eigenvalues --- 0.35300 0.46863 0.48905 0.53808 0.58170 + Eigenvalues --- 0.97336 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 + RFO step: Lambda=-7.40183838D-05. + DidBck=F Rises=F RFO-DIIS coefs: 1.32193 -0.17307 -0.14886 + Iteration 1 RMS(Cart)= 0.00803010 RMS(Int)= 0.00003952 + Iteration 2 RMS(Cart)= 0.00003833 RMS(Int)= 0.00002715 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002715 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04871 0.00014 0.00016 0.00032 0.00048 2.04919 + R2 2.52142 -0.00075 -0.00114 -0.00051 -0.00165 2.51977 + R3 2.82751 0.00044 0.00024 0.00125 0.00149 2.82900 + R4 2.63213 0.00011 0.00143 -0.00024 0.00119 2.63332 + R5 2.05286 -0.00009 0.00013 -0.00030 -0.00018 2.05268 + R6 2.76108 0.00078 0.00214 0.00342 0.00557 2.76665 + R7 2.76562 -0.00012 0.00105 -0.00082 0.00023 2.76585 + R8 2.90945 -0.00087 -0.00067 -0.00289 -0.00357 2.90588 + R9 2.06308 -0.00071 -0.00043 -0.00190 -0.00232 2.06076 + R10 2.89156 -0.00051 -0.00112 -0.00066 -0.00179 2.88977 + R11 2.88657 0.00031 0.00012 0.00078 0.00090 2.88747 + R12 2.05485 -0.00007 0.00007 -0.00015 -0.00008 2.05477 + R13 2.06008 -0.00025 -0.00018 -0.00054 -0.00072 2.05936 + R14 2.87685 -0.00001 -0.00095 0.00041 -0.00055 2.87630 + R15 2.06365 -0.00013 0.00003 -0.00037 -0.00034 2.06331 + R16 2.05559 -0.00019 -0.00004 -0.00043 -0.00048 2.05511 + R17 2.06117 -0.00032 -0.00030 -0.00082 -0.00112 2.06005 + R18 2.07380 -0.00021 -0.00034 -0.00040 -0.00074 2.07306 + R19 2.27264 -0.00216 -0.00052 -0.00148 -0.00200 2.27064 + R20 2.51389 -0.00017 0.00026 -0.00002 0.00024 2.51413 + R21 1.84363 0.00097 0.00135 0.00173 0.00308 1.84671 + R22 2.06515 -0.00013 -0.00013 -0.00027 -0.00040 2.06475 + R23 2.06472 -0.00016 -0.00008 -0.00047 -0.00055 2.06417 + R24 2.06122 -0.00024 -0.00021 -0.00053 -0.00074 2.06048 + A1 2.08987 -0.00011 0.00029 -0.00031 -0.00002 2.08985 + A2 2.04986 -0.00044 -0.00084 -0.00245 -0.00329 2.04657 + A3 2.14326 0.00055 0.00056 0.00276 0.00332 2.14658 + A4 2.20546 -0.00052 -0.00048 -0.00175 -0.00223 2.20323 + A5 2.09272 0.00046 0.00042 0.00236 0.00278 2.09550 + A6 1.98439 0.00006 0.00007 -0.00061 -0.00054 1.98384 + A7 2.07772 -0.00043 -0.00314 0.00077 -0.00248 2.07523 + A8 2.08151 0.00037 -0.00040 0.00366 0.00311 2.08463 + A9 1.93371 0.00009 -0.00136 0.00144 -0.00010 1.93361 + A10 1.82715 -0.00012 0.00019 -0.00164 -0.00148 1.82567 + A11 1.96144 -0.00019 -0.00074 -0.00437 -0.00509 1.95635 + A12 1.95199 -0.00007 -0.00384 0.00131 -0.00252 1.94946 + A13 1.94134 0.00025 0.00118 0.00334 0.00451 1.94585 + A14 1.93416 0.00005 -0.00002 -0.00004 -0.00007 1.93408 + A15 1.85005 0.00008 0.00314 0.00144 0.00455 1.85460 + A16 1.79385 0.00012 0.00066 0.00075 0.00137 1.79522 + A17 1.95669 -0.00013 -0.00035 -0.00010 -0.00042 1.95627 + A18 1.89830 0.00011 0.00039 0.00103 0.00142 1.89972 + A19 1.99496 0.00003 -0.00028 0.00036 0.00010 1.99506 + A20 1.92015 -0.00005 0.00018 -0.00032 -0.00014 1.92001 + A21 1.89663 -0.00007 -0.00050 -0.00154 -0.00205 1.89458 + A22 1.78572 0.00009 -0.00067 0.00023 -0.00051 1.78522 + A23 1.92712 -0.00011 0.00020 -0.00056 -0.00033 1.92678 + A24 1.97260 0.00005 0.00050 -0.00019 0.00031 1.97291 + A25 1.92208 0.00010 0.00047 0.00090 0.00138 1.92346 + A26 1.96239 -0.00012 -0.00055 0.00009 -0.00043 1.96196 + A27 1.89258 -0.00001 0.00004 -0.00040 -0.00036 1.89222 + A28 1.80505 -0.00023 -0.00060 -0.00229 -0.00294 1.80211 + A29 1.93395 -0.00016 -0.00054 -0.00245 -0.00298 1.93097 + A30 1.92191 0.00006 -0.00044 0.00015 -0.00028 1.92163 + A31 1.97822 0.00033 0.00121 0.00282 0.00405 1.98227 + A32 1.93965 -0.00006 -0.00121 -0.00010 -0.00131 1.93834 + A33 1.88471 0.00005 0.00142 0.00164 0.00306 1.88777 + A34 2.14351 -0.00064 -0.00025 -0.00207 -0.00233 2.14118 + A35 2.01570 0.00050 0.00041 0.00078 0.00117 2.01687 + A36 2.12397 0.00014 -0.00016 0.00133 0.00115 2.12512 + A37 1.86685 -0.00061 -0.00266 -0.00308 -0.00573 1.86112 + A38 1.94531 -0.00001 -0.00088 0.00034 -0.00055 1.94477 + A39 1.94442 -0.00008 -0.00044 -0.00073 -0.00116 1.94325 + A40 1.93937 -0.00001 0.00056 -0.00028 0.00028 1.93965 + A41 1.86345 0.00004 0.00039 0.00020 0.00059 1.86404 + A42 1.88344 0.00002 0.00016 0.00021 0.00037 1.88381 + A43 1.88455 0.00005 0.00025 0.00030 0.00055 1.88510 + D1 0.02394 0.00005 -0.00006 0.00246 0.00240 0.02633 + D2 3.12516 0.00006 0.00004 0.00244 0.00248 3.12764 + D3 -3.09583 0.00003 -0.00051 0.00219 0.00167 -3.09416 + D4 0.00538 0.00004 -0.00041 0.00217 0.00176 0.00714 + D5 -1.04015 -0.00002 -0.00161 -0.00244 -0.00405 -1.04421 + D6 1.03935 -0.00004 -0.00200 -0.00245 -0.00445 1.03490 + D7 3.14159 -0.00004 -0.00159 -0.00275 -0.00434 3.13725 + D8 2.08009 -0.00001 -0.00115 -0.00216 -0.00331 2.07678 + D9 -2.12359 -0.00002 -0.00154 -0.00216 -0.00371 -2.12730 + D10 -0.02135 -0.00002 -0.00114 -0.00246 -0.00360 -0.02496 + D11 -2.70105 -0.00003 0.01060 -0.00842 0.00216 -2.69889 + D12 -0.24099 0.00004 0.00157 0.00136 0.00295 -0.23804 + D13 0.47876 -0.00005 0.01050 -0.00847 0.00201 0.48077 + D14 2.93882 0.00002 0.00147 0.00131 0.00280 2.94162 + D15 2.45729 0.00019 -0.00020 0.01224 0.01206 2.46935 + D16 0.34806 0.00007 -0.00134 0.01163 0.01032 0.35838 + D17 -1.73047 0.00014 -0.00218 0.01188 0.00972 -1.72074 + D18 -0.05586 0.00000 0.00769 0.00239 0.01005 -0.04580 + D19 -2.16509 -0.00012 0.00655 0.00179 0.00832 -2.15677 + D20 2.03957 -0.00004 0.00571 0.00204 0.00772 2.04729 + D21 -2.88321 0.00010 0.00079 -0.01162 -0.01081 -2.89402 + D22 1.27473 -0.00007 -0.00001 -0.01233 -0.01234 1.26239 + D23 -0.80929 -0.00007 -0.00116 -0.01292 -0.01407 -0.82336 + D24 -0.37161 -0.00004 -0.00817 -0.00292 -0.01107 -0.38268 + D25 -2.49685 -0.00021 -0.00897 -0.00364 -0.01260 -2.50945 + D26 1.70232 -0.00021 -0.01012 -0.00422 -0.01434 1.68798 + D27 0.45827 0.00000 -0.00408 -0.00074 -0.00483 0.45343 + D28 2.60864 0.00005 -0.00419 0.00012 -0.00408 2.60456 + D29 -1.57677 -0.00004 -0.00478 -0.00118 -0.00596 -1.58273 + D30 2.58077 -0.00017 -0.00421 -0.00519 -0.00942 2.57135 + D31 -1.55205 -0.00012 -0.00432 -0.00433 -0.00866 -1.56071 + D32 0.54573 -0.00021 -0.00491 -0.00563 -0.01054 0.53518 + D33 -1.64903 0.00013 0.00040 -0.00130 -0.00090 -1.64993 + D34 0.50134 0.00017 0.00030 -0.00044 -0.00014 0.50120 + D35 2.59912 0.00008 -0.00029 -0.00174 -0.00202 2.59709 + D36 3.05979 0.00031 -0.00287 0.00918 0.00631 3.06609 + D37 -0.07688 -0.00029 -0.00273 -0.00161 -0.00434 -0.08121 + D38 -1.19182 0.00016 -0.00506 0.00793 0.00285 -1.18897 + D39 1.95470 -0.00044 -0.00493 -0.00286 -0.00779 1.94690 + D40 0.91655 0.00054 -0.00175 0.01283 0.01108 0.92764 + D41 -2.22011 -0.00006 -0.00162 0.00204 0.00044 -2.21967 + D42 -0.67749 -0.00018 -0.00087 -0.00192 -0.00277 -0.68027 + D43 1.36800 -0.00006 -0.00059 -0.00102 -0.00160 1.36640 + D44 -2.79188 -0.00011 -0.00004 -0.00207 -0.00210 -2.79398 + D45 -2.80207 -0.00012 -0.00073 -0.00251 -0.00322 -2.80530 + D46 -0.75658 0.00001 -0.00045 -0.00160 -0.00205 -0.75863 + D47 1.36673 -0.00005 0.00010 -0.00266 -0.00255 1.36418 + D48 1.34189 -0.00002 -0.00001 -0.00049 -0.00050 1.34139 + D49 -2.89580 0.00011 0.00027 0.00041 0.00067 -2.89513 + D50 -0.77250 0.00005 0.00081 -0.00064 0.00017 -0.77232 + D51 0.64538 -0.00001 0.00516 0.00206 0.00724 0.65261 + D52 2.74063 -0.00018 0.00476 -0.00089 0.00388 2.74451 + D53 -1.41623 0.00008 0.00660 0.00323 0.00984 -1.40640 + D54 -1.40372 0.00002 0.00507 0.00220 0.00729 -1.39643 + D55 0.69153 -0.00015 0.00468 -0.00075 0.00393 0.69546 + D56 2.81785 0.00012 0.00651 0.00337 0.00989 2.82774 + D57 2.76679 0.00004 0.00505 0.00202 0.00708 2.77387 + D58 -1.42114 -0.00013 0.00466 -0.00093 0.00372 -1.41742 + D59 0.70518 0.00013 0.00650 0.00318 0.00968 0.71486 + D60 0.00657 0.00024 -0.00075 0.00344 0.00269 0.00927 + D61 -3.13015 -0.00035 -0.00061 -0.00721 -0.00783 -3.13798 + Item Value Threshold Converged? + Maximum Force 0.002157 0.000450 NO + RMS Force 0.000322 0.000300 NO + Maximum Displacement 0.023110 0.001800 NO + RMS Displacement 0.008031 0.001200 NO + Predicted change in Energy=-3.705796D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.215015 -1.106075 0.831455 + 2 6 0 2.296901 -0.397320 0.014847 + 3 6 0 1.212911 0.255487 -0.405605 + 4 7 0 -0.070734 0.148921 0.126108 + 5 6 0 -1.218730 0.453795 -0.729807 + 6 6 0 -2.280598 -0.587782 -0.339740 + 7 6 0 -1.902654 -0.936240 1.099170 + 8 6 0 -0.381806 -0.951181 1.040004 + 9 1 0 0.093768 -0.792640 2.008032 + 10 1 0 -0.968332 0.391485 -1.789345 + 11 6 0 -1.737701 1.872981 -0.495203 + 12 1 0 -3.291446 -0.204642 -0.456756 + 13 1 0 -2.165729 -1.463604 -0.977963 + 14 1 0 -2.245851 -0.156606 1.782203 + 15 1 0 -2.314133 -1.887383 1.428880 + 16 1 0 -0.012609 -1.898819 0.628766 + 17 8 0 -2.625609 2.354909 -1.145694 + 18 8 0 -1.144674 2.545877 0.487420 + 19 1 0 -0.462327 1.953709 0.859884 + 20 1 0 1.291332 0.976175 -1.214529 + 21 6 0 3.656753 -0.183127 -0.573421 + 22 1 0 4.362627 0.183103 0.175870 + 23 1 0 4.070121 -1.113888 -0.968331 + 24 1 0 3.623506 0.542663 -1.386445 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.084383 0.000000 + 3 C 2.094846 1.333406 0.000000 + 4 N 2.701329 2.432376 1.393492 0.000000 + 5 C 4.081830 3.693044 2.461161 1.464047 0.000000 + 6 C 4.674490 4.595161 3.594447 2.375551 1.537724 + 7 C 4.129856 4.370635 3.659414 2.341016 2.396895 + 8 C 2.609782 2.921161 2.467581 1.463625 2.409695 + 9 H 2.445866 2.997141 2.859492 2.110743 3.282074 + 10 H 4.386909 3.813013 2.586707 2.129197 1.090505 + 11 C 5.124330 4.657514 3.366070 2.477335 1.529202 + 12 H 5.726533 5.611520 4.528087 3.292070 2.191859 + 13 H 4.753181 4.694433 3.833808 2.864999 2.152860 + 14 H 4.658834 4.880378 4.113315 2.750843 2.781683 + 15 H 4.634710 5.047912 4.516334 3.297968 3.367633 + 16 H 2.373148 2.822274 2.685677 2.109333 2.972413 + 17 O 6.270500 5.757840 4.437290 3.607111 2.401355 + 18 O 4.974196 4.553040 3.406110 2.651281 2.421556 + 19 H 4.065863 3.722199 2.700341 1.987217 2.312792 + 20 H 3.061863 2.099767 1.086231 2.082518 2.609262 + 21 C 2.214525 1.497042 2.488555 3.807067 4.919397 + 22 H 2.589210 2.151753 3.203757 4.433772 5.660837 + 23 H 2.584707 2.150446 3.217996 4.465329 5.521456 + 24 H 3.101817 2.146409 2.618298 4.011267 4.887364 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.527981 0.000000 + 8 C 2.375113 1.522071 0.000000 + 9 H 3.345386 2.198260 1.090130 0.000000 + 10 H 2.186861 3.313507 3.186217 4.117071 0.000000 + 11 C 2.524730 3.234341 3.488726 4.089743 2.112241 + 12 H 1.087338 2.210178 3.356131 4.228545 2.743724 + 13 H 1.089766 2.159121 2.741742 3.804166 2.352331 + 14 H 2.165586 1.091855 2.157979 2.435027 3.832547 + 15 H 2.195018 1.087518 2.182106 2.707742 4.166700 + 16 H 2.792955 2.172581 1.097014 1.771249 3.464990 + 17 O 3.070509 4.048919 4.554356 5.219967 2.648751 + 18 O 3.434288 3.615787 3.621703 3.871911 3.139451 + 19 H 3.347295 3.237840 2.911583 3.028187 3.116889 + 20 H 3.996236 4.383159 3.405438 3.866233 2.403821 + 21 C 5.955711 5.854207 4.416221 4.441876 4.816644 + 22 H 6.707648 6.431108 4.954086 4.746793 5.685474 + 23 H 6.403401 6.322987 4.886669 4.977280 5.322239 + 24 H 6.101799 6.237298 4.915461 5.075880 4.611959 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.594633 0.000000 + 13 H 3.398392 1.767451 0.000000 + 14 H 3.092575 2.471541 3.055025 0.000000 + 15 H 4.263181 2.709683 2.448367 1.767792 0.000000 + 16 H 4.297177 3.846995 2.721565 3.058283 2.436663 + 17 O 1.201571 2.732998 3.849762 3.876146 4.972172 + 18 O 1.330420 3.614616 4.389287 3.192565 4.680574 + 19 H 1.862622 3.794198 4.237605 2.912913 4.301968 + 20 H 3.239866 4.792745 4.237896 4.772344 5.309139 + 21 C 5.773546 6.949212 5.975331 6.355345 6.524200 + 22 H 6.365534 7.689954 6.830988 6.809382 7.101835 + 23 H 6.547980 7.435127 6.245657 6.955094 6.863208 + 24 H 5.595231 7.017076 6.140620 6.706614 7.006193 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.298177 0.000000 + 18 O 4.588777 2.212848 0.000000 + 19 H 3.885568 2.977095 0.977236 0.000000 + 20 H 3.655624 4.153080 3.360762 2.886881 0.000000 + 21 C 4.225289 6.799794 5.623749 4.856671 2.711128 + 22 H 4.866436 7.436310 6.000844 5.184891 3.463383 + 23 H 4.453709 7.542997 6.535073 5.770235 3.485777 + 24 H 4.821125 6.511039 5.500889 4.871456 2.378345 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092620 0.000000 + 23 H 1.092311 1.754120 0.000000 + 24 H 1.090360 1.765336 1.765912 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.885642 0.984131 0.535030 + 2 6 0 -2.753039 0.017033 0.062774 + 3 6 0 -1.523525 -0.431266 -0.192756 + 4 7 0 -0.329507 0.217164 0.116565 + 5 6 0 0.863623 -0.080145 -0.678094 + 6 6 0 1.575670 1.274294 -0.830019 + 7 6 0 1.102846 2.046947 0.400498 + 8 6 0 -0.356736 1.628090 0.504821 + 9 1 0 -0.772886 1.743163 1.505801 + 10 1 0 0.613420 -0.510951 -1.648149 + 11 6 0 1.769570 -1.095011 0.020310 + 12 1 0 2.654955 1.163065 -0.901269 + 13 1 0 1.216680 1.760991 -1.736573 + 14 1 0 1.652214 1.723801 1.287018 + 15 1 0 1.218985 3.123353 0.297749 + 16 1 0 -0.981555 2.199158 -0.192978 + 17 8 0 2.763561 -1.536669 -0.490271 + 18 8 0 1.389810 -1.457654 1.242721 + 19 1 0 0.562623 -0.973663 1.433785 + 20 1 0 -1.384205 -1.404883 -0.653796 + 21 6 0 -3.988438 -0.768761 -0.249401 + 22 1 0 -4.563341 -0.984395 0.654373 + 23 1 0 -4.650765 -0.217944 -0.921015 + 24 1 0 -3.740729 -1.718477 -0.724338 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.7180480 0.7188628 0.5814079 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 641.0369365995 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 641.0360298405 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 641.0315130227 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18783 LenP2D= 39630. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.28D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-78940.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000316 0.000382 0.000866 Ang= 0.11 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9356268. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1758. + Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1256 32. + Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1758. + Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1686 703. + Error on total polarization charges = 0.03623 + SCF Done: E(RM062X) = -517.877156637 A.U. after 9 cycles + NFock= 9 Conv=0.44D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.83 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18783 LenP2D= 39630. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000030717 -0.000054109 -0.000034737 + 2 6 0.000029336 0.000000588 0.000000384 + 3 6 -0.000127616 0.000131297 -0.000016628 + 4 7 -0.000051690 -0.000054474 0.000137831 + 5 6 -0.000118816 -0.000115109 0.000042724 + 6 6 0.000214097 0.000061006 -0.000004072 + 7 6 -0.000035599 -0.000160900 0.000086258 + 8 6 0.000027496 0.000317748 -0.000141731 + 9 1 0.000031512 -0.000024857 -0.000035405 + 10 1 0.000018233 0.000057187 -0.000012265 + 11 6 0.000181235 0.000434333 -0.000139170 + 12 1 -0.000002276 -0.000036167 0.000017856 + 13 1 -0.000063411 -0.000033010 0.000006487 + 14 1 0.000042128 -0.000007043 -0.000000630 + 15 1 -0.000063256 0.000023272 -0.000021676 + 16 1 -0.000006140 -0.000082711 0.000008666 + 17 8 0.000086778 -0.000194943 0.000137523 + 18 8 -0.000039436 -0.000273960 -0.000093893 + 19 1 -0.000033390 0.000074158 0.000035570 + 20 1 -0.000053227 -0.000021653 0.000005650 + 21 6 0.000036645 -0.000055083 0.000031897 + 22 1 -0.000022992 0.000004315 -0.000009579 + 23 1 0.000000939 0.000001173 0.000023427 + 24 1 -0.000019832 0.000008941 -0.000024485 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000434333 RMS 0.000101129 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000214814 RMS 0.000054881 + Search for a local minimum. + Step number 8 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 4 5 6 7 8 + DE= -4.11D-05 DEPred=-3.71D-05 R= 1.11D+00 + TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 1.0066D+00 1.6886D-01 + Trust test= 1.11D+00 RLast= 5.63D-02 DXMaxT set to 5.99D-01 + ITU= 1 1 0 1 -1 1 1 0 + Eigenvalues --- 0.00293 0.00559 0.00671 0.00797 0.00837 + Eigenvalues --- 0.01695 0.01787 0.02455 0.02685 0.02896 + Eigenvalues --- 0.03003 0.03520 0.04728 0.04797 0.04931 + Eigenvalues --- 0.05376 0.05436 0.05839 0.06255 0.06483 + Eigenvalues --- 0.06758 0.06797 0.06957 0.07206 0.07236 + Eigenvalues --- 0.08326 0.09155 0.10612 0.13800 0.15679 + Eigenvalues --- 0.15999 0.16000 0.16012 0.16062 0.16827 + Eigenvalues --- 0.18372 0.19847 0.20824 0.21602 0.22166 + Eigenvalues --- 0.25108 0.27347 0.27606 0.28433 0.29215 + Eigenvalues --- 0.31079 0.33011 0.33853 0.34053 0.34063 + Eigenvalues --- 0.34113 0.34199 0.34250 0.34296 0.34325 + Eigenvalues --- 0.34331 0.34376 0.34600 0.34675 0.34746 + Eigenvalues --- 0.35306 0.47213 0.48993 0.53839 0.58392 + Eigenvalues --- 0.96662 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 + RFO step: Lambda=-3.84547055D-06. + DidBck=F Rises=F RFO-DIIS coefs: 1.04948 0.11358 -0.08579 -0.07728 + Iteration 1 RMS(Cart)= 0.00275168 RMS(Int)= 0.00001588 + Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00001545 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001545 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04919 0.00001 0.00011 -0.00007 0.00004 2.04923 + R2 2.51977 0.00004 -0.00066 0.00054 -0.00013 2.51965 + R3 2.82900 -0.00002 0.00020 -0.00021 -0.00002 2.82898 + R4 2.63332 -0.00017 0.00080 -0.00057 0.00023 2.63355 + R5 2.05268 -0.00002 0.00006 -0.00012 -0.00006 2.05262 + R6 2.76665 -0.00014 0.00137 -0.00102 0.00035 2.76700 + R7 2.76585 -0.00017 0.00055 -0.00080 -0.00025 2.76560 + R8 2.90588 -0.00000 -0.00051 0.00048 -0.00003 2.90585 + R9 2.06076 0.00001 -0.00033 0.00026 -0.00007 2.06068 + R10 2.88977 -0.00004 -0.00066 0.00047 -0.00019 2.88958 + R11 2.88747 0.00001 0.00010 -0.00004 0.00006 2.88753 + R12 2.05477 -0.00001 0.00003 -0.00007 -0.00004 2.05473 + R13 2.05936 0.00002 -0.00013 0.00014 0.00001 2.05937 + R14 2.87630 -0.00002 -0.00052 0.00029 -0.00023 2.87607 + R15 2.06331 -0.00002 -0.00000 -0.00006 -0.00006 2.06324 + R16 2.05511 -0.00000 -0.00005 0.00002 -0.00002 2.05509 + R17 2.06005 -0.00002 -0.00021 0.00006 -0.00015 2.05990 + R18 2.07306 0.00007 -0.00021 0.00035 0.00015 2.07320 + R19 2.27064 -0.00021 -0.00036 0.00011 -0.00025 2.27039 + R20 2.51413 -0.00018 0.00014 -0.00056 -0.00042 2.51371 + R21 1.84671 -0.00006 0.00084 -0.00066 0.00019 1.84689 + R22 2.06475 -0.00002 -0.00008 0.00003 -0.00006 2.06469 + R23 2.06417 -0.00001 -0.00007 0.00000 -0.00006 2.06410 + R24 2.06048 0.00002 -0.00014 0.00016 0.00002 2.06050 + A1 2.08985 -0.00006 0.00015 -0.00036 -0.00022 2.08963 + A2 2.04657 -0.00002 -0.00058 0.00034 -0.00024 2.04633 + A3 2.14658 0.00008 0.00044 0.00002 0.00046 2.14705 + A4 2.20323 -0.00014 -0.00035 -0.00025 -0.00061 2.20262 + A5 2.09550 0.00012 0.00035 0.00035 0.00070 2.09620 + A6 1.98384 0.00002 0.00001 -0.00010 -0.00009 1.98375 + A7 2.07523 -0.00008 -0.00175 0.00019 -0.00161 2.07362 + A8 2.08463 -0.00002 -0.00008 -0.00062 -0.00078 2.08384 + A9 1.93361 0.00007 -0.00071 0.00033 -0.00049 1.93312 + A10 1.82567 -0.00006 0.00003 0.00004 0.00005 1.82572 + A11 1.95635 0.00003 -0.00061 0.00040 -0.00019 1.95616 + A12 1.94946 -0.00005 -0.00209 0.00125 -0.00083 1.94863 + A13 1.94585 0.00002 0.00081 -0.00048 0.00032 1.94617 + A14 1.93408 0.00013 -0.00001 0.00080 0.00079 1.93487 + A15 1.85460 -0.00006 0.00182 -0.00192 -0.00012 1.85449 + A16 1.79522 0.00004 0.00041 0.00030 0.00068 1.79590 + A17 1.95627 0.00000 -0.00020 0.00024 0.00005 1.95632 + A18 1.89972 0.00003 0.00026 0.00014 0.00040 1.90012 + A19 1.99506 -0.00003 -0.00013 -0.00005 -0.00017 1.99489 + A20 1.92001 -0.00001 0.00008 -0.00043 -0.00034 1.91967 + A21 1.89458 -0.00001 -0.00035 -0.00018 -0.00054 1.89404 + A22 1.78522 -0.00009 -0.00038 -0.00020 -0.00061 1.78460 + A23 1.92678 0.00003 0.00009 0.00007 0.00017 1.92696 + A24 1.97291 0.00000 0.00027 -0.00040 -0.00013 1.97278 + A25 1.92346 -0.00002 0.00031 -0.00060 -0.00029 1.92317 + A26 1.96196 0.00009 -0.00030 0.00104 0.00076 1.96271 + A27 1.89222 -0.00002 0.00001 0.00007 0.00007 1.89229 + A28 1.80211 0.00004 -0.00045 0.00041 -0.00007 1.80204 + A29 1.93097 -0.00001 -0.00042 0.00004 -0.00038 1.93059 + A30 1.92163 0.00001 -0.00023 0.00064 0.00042 1.92205 + A31 1.98227 0.00002 0.00082 -0.00024 0.00060 1.98286 + A32 1.93834 -0.00004 -0.00068 0.00013 -0.00056 1.93779 + A33 1.88777 -0.00001 0.00087 -0.00087 -0.00000 1.88777 + A34 2.14118 -0.00010 -0.00023 -0.00011 -0.00034 2.14084 + A35 2.01687 -0.00002 0.00026 -0.00038 -0.00012 2.01675 + A36 2.12512 0.00011 -0.00003 0.00048 0.00045 2.12557 + A37 1.86112 0.00012 -0.00165 0.00148 -0.00017 1.86095 + A38 1.94477 -0.00002 -0.00047 0.00030 -0.00018 1.94459 + A39 1.94325 0.00000 -0.00028 0.00019 -0.00009 1.94317 + A40 1.93965 -0.00002 0.00030 -0.00035 -0.00005 1.93960 + A41 1.86404 0.00000 0.00023 -0.00018 0.00004 1.86409 + A42 1.88381 0.00001 0.00010 -0.00001 0.00008 1.88390 + A43 1.88510 0.00002 0.00016 0.00005 0.00021 1.88531 + D1 0.02633 0.00002 0.00010 0.00091 0.00101 0.02734 + D2 3.12764 0.00004 0.00013 0.00100 0.00114 3.12877 + D3 -3.09416 0.00001 -0.00016 0.00096 0.00081 -3.09335 + D4 0.00714 0.00003 -0.00012 0.00106 0.00094 0.00808 + D5 -1.04421 -0.00002 -0.00102 -0.00124 -0.00226 -1.04647 + D6 1.03490 -0.00002 -0.00124 -0.00115 -0.00238 1.03252 + D7 3.13725 -0.00001 -0.00103 -0.00119 -0.00221 3.13504 + D8 2.07678 -0.00001 -0.00076 -0.00130 -0.00207 2.07471 + D9 -2.12730 -0.00002 -0.00098 -0.00121 -0.00219 -2.12949 + D10 -0.02496 -0.00001 -0.00077 -0.00125 -0.00202 -0.02697 + D11 -2.69889 0.00004 0.00564 0.00019 0.00582 -2.69307 + D12 -0.23804 0.00003 0.00094 0.00017 0.00112 -0.23693 + D13 0.48077 0.00002 0.00560 0.00009 0.00568 0.48645 + D14 2.94162 0.00001 0.00090 0.00007 0.00098 2.94260 + D15 2.46935 -0.00002 0.00045 0.00027 0.00074 2.47009 + D16 0.35838 -0.00002 -0.00021 0.00061 0.00042 0.35880 + D17 -1.72074 0.00007 -0.00066 0.00192 0.00127 -1.71947 + D18 -0.04580 0.00001 0.00451 0.00064 0.00513 -0.04067 + D19 -2.15677 0.00001 0.00385 0.00098 0.00481 -2.15196 + D20 2.04729 0.00010 0.00339 0.00229 0.00566 2.05295 + D21 -2.89402 0.00003 -0.00009 0.00006 -0.00002 -2.89404 + D22 1.26239 -0.00000 -0.00057 0.00008 -0.00049 1.26190 + D23 -0.82336 0.00001 -0.00124 0.00073 -0.00051 -0.82387 + D24 -0.38268 -0.00002 -0.00480 0.00002 -0.00477 -0.38745 + D25 -2.50945 -0.00006 -0.00528 0.00004 -0.00524 -2.51470 + D26 1.68798 -0.00004 -0.00595 0.00069 -0.00526 1.68272 + D27 0.45343 0.00000 -0.00238 -0.00099 -0.00337 0.45006 + D28 2.60456 -0.00002 -0.00239 -0.00073 -0.00312 2.60144 + D29 -1.58273 -0.00001 -0.00278 -0.00071 -0.00349 -1.58623 + D30 2.57135 0.00001 -0.00265 -0.00074 -0.00340 2.56795 + D31 -1.56071 -0.00001 -0.00266 -0.00048 -0.00315 -1.56385 + D32 0.53518 -0.00001 -0.00306 -0.00046 -0.00352 0.53166 + D33 -1.64993 0.00003 0.00011 -0.00293 -0.00283 -1.65275 + D34 0.50120 0.00001 0.00009 -0.00267 -0.00257 0.49863 + D35 2.59709 0.00001 -0.00030 -0.00265 -0.00295 2.59415 + D36 3.06609 0.00004 -0.00101 -0.00044 -0.00145 3.06465 + D37 -0.08121 -0.00005 -0.00147 -0.00200 -0.00346 -0.08468 + D38 -1.18897 0.00001 -0.00229 0.00089 -0.00140 -1.19038 + D39 1.94690 -0.00008 -0.00275 -0.00067 -0.00342 1.94348 + D40 0.92764 0.00008 -0.00022 -0.00043 -0.00064 0.92700 + D41 -2.21967 -0.00002 -0.00067 -0.00199 -0.00265 -2.22233 + D42 -0.68027 0.00002 -0.00057 0.00130 0.00075 -0.67952 + D43 1.36640 -0.00003 -0.00037 0.00053 0.00016 1.36656 + D44 -2.79398 -0.00003 -0.00011 0.00039 0.00029 -2.79369 + D45 -2.80530 0.00001 -0.00052 0.00084 0.00032 -2.80498 + D46 -0.75863 -0.00004 -0.00033 0.00006 -0.00027 -0.75889 + D47 1.36418 -0.00004 -0.00007 -0.00008 -0.00014 1.36404 + D48 1.34139 0.00007 -0.00002 0.00144 0.00141 1.34280 + D49 -2.89513 0.00001 0.00017 0.00066 0.00083 -2.89430 + D50 -0.77232 0.00002 0.00043 0.00052 0.00096 -0.77137 + D51 0.65261 -0.00002 0.00303 -0.00080 0.00225 0.65486 + D52 2.74451 -0.00000 0.00266 -0.00061 0.00205 2.74656 + D53 -1.40640 -0.00003 0.00389 -0.00184 0.00206 -1.40434 + D54 -1.39643 0.00000 0.00299 -0.00051 0.00250 -1.39394 + D55 0.69546 0.00002 0.00262 -0.00032 0.00230 0.69776 + D56 2.82774 -0.00001 0.00385 -0.00155 0.00231 2.83005 + D57 2.77387 -0.00002 0.00297 -0.00088 0.00210 2.77596 + D58 -1.41742 -0.00001 0.00260 -0.00069 0.00190 -1.41552 + D59 0.71486 -0.00004 0.00383 -0.00192 0.00191 0.71677 + D60 0.00927 0.00003 -0.00018 0.00085 0.00068 0.00994 + D61 -3.13798 -0.00006 -0.00063 -0.00070 -0.00133 -3.13931 + Item Value Threshold Converged? + Maximum Force 0.000215 0.000450 YES + RMS Force 0.000055 0.000300 YES + Maximum Displacement 0.012020 0.001800 NO + RMS Displacement 0.002753 0.001200 NO + Predicted change in Energy=-1.871822D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.212628 -1.109788 0.827378 + 2 6 0 2.295641 -0.397743 0.013724 + 3 6 0 1.212491 0.258005 -0.404094 + 4 7 0 -0.070938 0.150924 0.128353 + 5 6 0 -1.218298 0.453371 -0.729594 + 6 6 0 -2.280309 -0.587476 -0.338041 + 7 6 0 -1.901578 -0.936609 1.100534 + 8 6 0 -0.380923 -0.951520 1.039583 + 9 1 0 0.096329 -0.795484 2.007102 + 10 1 0 -0.966543 0.388730 -1.788630 + 11 6 0 -1.736490 1.873350 -0.498755 + 12 1 0 -3.291073 -0.203872 -0.454084 + 13 1 0 -2.167189 -1.463622 -0.976141 + 14 1 0 -2.243668 -0.157051 1.784155 + 15 1 0 -2.313433 -1.887626 1.430096 + 16 1 0 -0.012827 -1.898421 0.625464 + 17 8 0 -2.622645 2.354371 -1.152055 + 18 8 0 -1.146460 2.546544 0.485166 + 19 1 0 -0.465808 1.954025 0.860421 + 20 1 0 1.290878 0.981330 -1.210619 + 21 6 0 3.656015 -0.183273 -0.573214 + 22 1 0 4.361491 0.180908 0.177405 + 23 1 0 4.068962 -1.113541 -0.969629 + 24 1 0 3.623747 0.544268 -1.384724 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.084404 0.000000 + 3 C 2.094673 1.333339 0.000000 + 4 N 2.700501 2.432051 1.393612 0.000000 + 5 C 4.079079 3.691164 2.460255 1.464235 0.000000 + 6 C 4.670920 4.593371 3.594280 2.375727 1.537707 + 7 C 4.126899 4.369002 3.659021 2.340750 2.397559 + 8 C 2.607027 2.919427 2.467007 1.463494 2.409337 + 9 H 2.443206 2.994784 2.858238 2.110300 3.282894 + 10 H 4.381345 3.809051 2.584999 2.129198 1.090466 + 11 C 5.123795 4.656026 3.363746 2.476707 1.529100 + 12 H 5.723072 5.609617 4.527462 3.291562 2.191864 + 13 H 4.749808 4.693909 3.835815 2.867217 2.153147 + 14 H 4.656362 4.878288 4.111660 2.749053 2.782613 + 15 H 4.631795 5.046724 4.516650 3.298334 3.368064 + 16 H 2.369676 2.820512 2.685436 2.109576 2.969893 + 17 O 6.268845 5.755234 4.434238 3.606360 2.400930 + 18 O 4.976881 4.554026 3.404827 2.650105 2.421193 + 19 H 4.069651 3.724690 2.700402 1.985703 2.312217 + 20 H 3.061998 2.100097 1.086198 2.082537 2.608848 + 21 C 2.214375 1.497034 2.488803 3.807107 4.918201 + 22 H 2.589589 2.151595 3.203168 4.432801 5.659587 + 23 H 2.583646 2.150353 3.218757 4.465782 5.519778 + 24 H 3.101702 2.146370 2.618728 4.011834 4.887009 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.528015 0.000000 + 8 C 2.374456 1.521949 0.000000 + 9 H 3.345350 2.198502 1.090051 0.000000 + 10 H 2.187045 3.313319 3.184024 4.115780 0.000000 + 11 C 2.525318 3.237413 3.490549 4.094046 2.112035 + 12 H 1.087318 2.210076 3.355441 4.228703 2.745110 + 13 H 1.089771 2.158906 2.741557 3.803901 2.352211 + 14 H 2.165716 1.091821 2.157635 2.435752 3.833239 + 15 H 2.194948 1.087506 2.182519 2.707889 4.166066 + 16 H 2.790769 2.172131 1.097091 1.771245 3.459549 + 17 O 3.071527 4.052733 4.556041 5.224431 2.647951 + 18 O 3.432981 3.616799 3.623517 3.876849 3.139853 + 19 H 3.344839 3.236487 2.912301 3.031612 3.117427 + 20 H 3.996988 4.383114 3.405031 3.864938 2.404417 + 21 C 5.954715 5.852845 4.414543 4.438941 4.813779 + 22 H 6.705937 6.428611 4.951387 4.742651 5.682994 + 23 H 6.402257 6.321727 4.885147 4.974324 5.318261 + 24 H 6.101988 6.236884 4.914471 5.073667 4.610650 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.594913 0.000000 + 13 H 3.398349 1.767096 0.000000 + 14 H 3.097004 2.471631 3.054867 0.000000 + 15 H 4.265943 2.709417 2.447682 1.767799 0.000000 + 16 H 4.296642 3.844972 2.719460 3.058036 2.437280 + 17 O 1.201438 2.734698 3.849085 3.882293 4.975707 + 18 O 1.330198 3.611972 4.388478 3.193848 4.681515 + 19 H 1.862391 3.790324 4.236504 2.910449 4.300759 + 20 H 3.235337 4.792840 4.241579 4.770493 5.309928 + 21 C 5.771859 6.948140 5.975897 6.353278 6.523219 + 22 H 6.364505 7.688209 6.830725 6.806173 7.099484 + 23 H 6.545725 7.433936 6.245973 6.953237 6.862423 + 24 H 5.593169 7.017160 6.142760 6.705237 7.006242 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.296882 0.000000 + 18 O 4.589392 2.212814 0.000000 + 19 H 3.886094 2.976958 0.977334 0.000000 + 20 H 3.655654 4.147810 3.356516 2.884664 0.000000 + 21 C 4.223620 6.796784 5.624575 4.859298 2.712280 + 22 H 4.864054 7.434350 6.002373 5.187800 3.463517 + 23 H 4.452119 7.539052 6.535540 5.772624 3.487738 + 24 H 4.819985 6.507535 5.500952 4.873659 2.379835 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092589 0.000000 + 23 H 1.092277 1.754097 0.000000 + 24 H 1.090370 1.765373 1.766027 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.884991 0.986209 0.527631 + 2 6 0 -2.751889 0.016515 0.060824 + 3 6 0 -1.522033 -0.433292 -0.190018 + 4 7 0 -0.328808 0.216828 0.119359 + 5 6 0 0.863461 -0.079820 -0.677182 + 6 6 0 1.575236 1.274747 -0.829060 + 7 6 0 1.100638 2.049086 0.399754 + 8 6 0 -0.358569 1.628975 0.502465 + 9 1 0 -0.777470 1.746749 1.501896 + 10 1 0 0.611846 -0.510185 -1.647023 + 11 6 0 1.769163 -1.095687 0.019859 + 12 1 0 2.654647 1.163907 -0.898687 + 13 1 0 1.217918 1.760839 -1.736605 + 14 1 0 1.648755 1.727417 1.287543 + 15 1 0 1.216684 3.125342 0.295457 + 16 1 0 -0.982124 2.197295 -0.198820 + 17 8 0 2.761639 -1.538338 -0.492494 + 18 8 0 1.392080 -1.455797 1.243605 + 19 1 0 0.566085 -0.970084 1.435954 + 20 1 0 -1.381289 -1.408821 -0.646480 + 21 6 0 -3.987218 -0.770166 -0.249349 + 22 1 0 -4.562567 -0.982422 0.654903 + 23 1 0 -4.649012 -0.221502 -0.923192 + 24 1 0 -3.739310 -1.721605 -0.720742 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.7167625 0.7193616 0.5815400 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 641.0817501176 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 641.0808432284 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 641.0763276713 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18781 LenP2D= 39630. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.27D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-78940.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 0.000338 -0.000024 -0.000177 Ang= 0.04 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9356268. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1755. + Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1144 164. + Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1755. + Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 600 88. + Error on total polarization charges = 0.03622 + SCF Done: E(RM062X) = -517.877158626 A.U. after 8 cycles + NFock= 8 Conv=0.63D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.83 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18781 LenP2D= 39630. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000017473 -0.000011436 -0.000030452 + 2 6 0.000102057 -0.000023559 -0.000009305 + 3 6 -0.000050144 0.000072838 0.000048765 + 4 7 -0.000054685 -0.000168057 0.000026652 + 5 6 0.000015459 -0.000020210 0.000090850 + 6 6 0.000056087 0.000024794 -0.000018556 + 7 6 -0.000008550 -0.000031830 0.000040501 + 8 6 0.000020774 0.000186873 -0.000077768 + 9 1 0.000019845 -0.000026848 0.000016112 + 10 1 -0.000024527 0.000009019 -0.000045008 + 11 6 0.000031655 0.000089739 0.000041002 + 12 1 -0.000022482 -0.000005270 0.000013801 + 13 1 -0.000024529 -0.000007236 -0.000011893 + 14 1 0.000009670 0.000006814 0.000008185 + 15 1 -0.000020752 0.000006804 -0.000024838 + 16 1 0.000008956 -0.000040898 0.000006400 + 17 8 -0.000037350 0.000015782 -0.000050544 + 18 8 0.000049890 -0.000145314 -0.000017931 + 19 1 -0.000027217 0.000082223 -0.000003566 + 20 1 -0.000005136 0.000002571 -0.000000214 + 21 6 -0.000018537 -0.000027596 0.000009621 + 22 1 -0.000003213 0.000011679 -0.000002273 + 23 1 0.000003467 -0.000003617 0.000008732 + 24 1 -0.000003265 0.000002734 -0.000018273 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000186873 RMS 0.000048391 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000103695 RMS 0.000021572 + Search for a local minimum. + Step number 9 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 4 5 6 7 8 + 9 + DE= -1.99D-06 DEPred=-1.87D-06 R= 1.06D+00 + TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 1.0066D+00 6.3507D-02 + Trust test= 1.06D+00 RLast= 2.12D-02 DXMaxT set to 5.99D-01 + ITU= 1 1 1 0 1 -1 1 1 0 + Eigenvalues --- 0.00261 0.00585 0.00650 0.00801 0.00838 + Eigenvalues --- 0.01702 0.01746 0.02466 0.02683 0.02906 + Eigenvalues --- 0.03005 0.03498 0.04723 0.04913 0.05157 + Eigenvalues --- 0.05370 0.05530 0.05834 0.06285 0.06526 + Eigenvalues --- 0.06689 0.06807 0.06895 0.07207 0.07238 + Eigenvalues --- 0.08326 0.09263 0.10575 0.13753 0.15701 + Eigenvalues --- 0.15958 0.16001 0.16008 0.16065 0.16609 + Eigenvalues --- 0.18312 0.19821 0.20900 0.21614 0.22799 + Eigenvalues --- 0.25043 0.27339 0.27656 0.28381 0.29178 + Eigenvalues --- 0.31329 0.33020 0.33437 0.34048 0.34063 + Eigenvalues --- 0.34139 0.34164 0.34259 0.34313 0.34326 + Eigenvalues --- 0.34332 0.34400 0.34634 0.34695 0.35024 + Eigenvalues --- 0.35439 0.47322 0.49256 0.53701 0.58484 + Eigenvalues --- 0.98598 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 + RFO step: Lambda=-1.04607591D-06. + DidBck=F Rises=F RFO-DIIS coefs: 1.50058 -0.36000 -0.20413 0.02183 0.04172 + Iteration 1 RMS(Cart)= 0.00213291 RMS(Int)= 0.00000803 + Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000789 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000789 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04923 -0.00001 0.00006 -0.00008 -0.00002 2.04921 + R2 2.51965 0.00006 -0.00004 0.00011 0.00007 2.51971 + R3 2.82898 -0.00002 0.00017 -0.00021 -0.00004 2.82894 + R4 2.63355 0.00000 -0.00010 0.00004 -0.00006 2.63349 + R5 2.05262 0.00000 -0.00008 0.00007 -0.00001 2.05261 + R6 2.76700 0.00001 0.00048 -0.00051 -0.00004 2.76697 + R7 2.76560 -0.00010 -0.00035 -0.00011 -0.00047 2.76513 + R8 2.90585 -0.00002 -0.00045 0.00031 -0.00014 2.90570 + R9 2.06068 0.00004 -0.00028 0.00037 0.00009 2.06077 + R10 2.88958 0.00002 -0.00010 0.00017 0.00006 2.88964 + R11 2.88753 0.00000 0.00015 -0.00001 0.00013 2.88766 + R12 2.05473 0.00002 -0.00005 0.00008 0.00003 2.05476 + R13 2.05937 0.00001 -0.00006 0.00009 0.00003 2.05940 + R14 2.87607 0.00002 0.00004 -0.00001 0.00004 2.87611 + R15 2.06324 0.00001 -0.00009 0.00008 -0.00000 2.06324 + R16 2.05509 -0.00001 -0.00007 0.00004 -0.00004 2.05505 + R17 2.05990 0.00002 -0.00017 0.00019 0.00002 2.05992 + R18 2.07320 0.00004 0.00003 0.00009 0.00012 2.07332 + R19 2.27039 0.00006 -0.00031 0.00024 -0.00007 2.27032 + R20 2.51371 -0.00004 -0.00019 0.00002 -0.00017 2.51354 + R21 1.84689 -0.00007 0.00024 -0.00036 -0.00012 1.84677 + R22 2.06469 0.00000 -0.00006 0.00005 -0.00001 2.06468 + R23 2.06410 -0.00000 -0.00010 0.00007 -0.00003 2.06408 + R24 2.06050 0.00001 -0.00005 0.00009 0.00004 2.06054 + A1 2.08963 -0.00002 -0.00018 -0.00002 -0.00020 2.08943 + A2 2.04633 0.00001 -0.00043 0.00041 -0.00002 2.04630 + A3 2.14705 0.00002 0.00062 -0.00039 0.00023 2.14727 + A4 2.20262 0.00004 -0.00052 0.00050 -0.00002 2.20260 + A5 2.09620 -0.00001 0.00066 -0.00053 0.00013 2.09633 + A6 1.98375 -0.00002 -0.00013 0.00003 -0.00010 1.98365 + A7 2.07362 -0.00002 -0.00027 0.00030 0.00007 2.07369 + A8 2.08384 0.00001 0.00035 0.00018 0.00057 2.08442 + A9 1.93312 0.00002 0.00013 0.00007 0.00026 1.93338 + A10 1.82572 -0.00001 -0.00028 0.00020 -0.00007 1.82565 + A11 1.95616 0.00002 -0.00077 0.00080 0.00002 1.95618 + A12 1.94863 0.00000 0.00012 -0.00010 0.00001 1.94864 + A13 1.94617 -0.00000 0.00065 -0.00065 -0.00000 1.94616 + A14 1.93487 0.00003 0.00036 0.00008 0.00044 1.93531 + A15 1.85449 -0.00003 -0.00005 -0.00032 -0.00037 1.85412 + A16 1.79590 -0.00001 0.00036 0.00000 0.00037 1.79627 + A17 1.95632 0.00001 0.00005 0.00010 0.00014 1.95646 + A18 1.90012 0.00001 0.00035 -0.00022 0.00013 1.90025 + A19 1.99489 -0.00001 -0.00004 -0.00015 -0.00020 1.99469 + A20 1.91967 0.00001 -0.00021 0.00012 -0.00009 1.91957 + A21 1.89404 -0.00001 -0.00045 0.00014 -0.00031 1.89373 + A22 1.78460 -0.00001 -0.00019 0.00017 -0.00000 1.78460 + A23 1.92696 0.00001 -0.00003 0.00008 0.00005 1.92701 + A24 1.97278 -0.00002 -0.00013 -0.00014 -0.00028 1.97251 + A25 1.92317 -0.00001 -0.00005 -0.00016 -0.00022 1.92295 + A26 1.96271 0.00002 0.00043 -0.00002 0.00039 1.96311 + A27 1.89229 0.00000 -0.00004 0.00008 0.00005 1.89234 + A28 1.80204 0.00001 -0.00032 0.00019 -0.00012 1.80192 + A29 1.93059 0.00001 -0.00048 0.00055 0.00006 1.93065 + A30 1.92205 0.00000 0.00023 0.00000 0.00023 1.92228 + A31 1.98286 -0.00000 0.00060 -0.00051 0.00009 1.98295 + A32 1.93779 -0.00000 -0.00019 0.00015 -0.00004 1.93775 + A33 1.88777 -0.00001 0.00014 -0.00033 -0.00020 1.88757 + A34 2.14084 -0.00002 -0.00049 0.00026 -0.00023 2.14061 + A35 2.01675 -0.00002 0.00005 0.00008 0.00013 2.01688 + A36 2.12557 0.00003 0.00042 -0.00033 0.00010 2.12567 + A37 1.86095 0.00009 -0.00024 0.00076 0.00052 1.86147 + A38 1.94459 -0.00001 0.00002 -0.00013 -0.00011 1.94447 + A39 1.94317 0.00000 -0.00012 0.00015 0.00003 1.94320 + A40 1.93960 -0.00000 -0.00010 0.00009 -0.00001 1.93959 + A41 1.86409 0.00000 0.00003 -0.00000 0.00003 1.86412 + A42 1.88390 -0.00000 0.00006 -0.00008 -0.00002 1.88388 + A43 1.88531 0.00000 0.00012 -0.00004 0.00009 1.88540 + D1 0.02734 0.00001 0.00080 -0.00039 0.00040 0.02774 + D2 3.12877 0.00001 0.00099 -0.00038 0.00061 3.12938 + D3 -3.09335 0.00001 0.00060 -0.00036 0.00024 -3.09311 + D4 0.00808 0.00001 0.00080 -0.00035 0.00045 0.00853 + D5 -1.04647 -0.00001 -0.00137 -0.00068 -0.00205 -1.04851 + D6 1.03252 -0.00001 -0.00139 -0.00067 -0.00206 1.03046 + D7 3.13504 -0.00001 -0.00138 -0.00055 -0.00194 3.13310 + D8 2.07471 -0.00001 -0.00118 -0.00072 -0.00189 2.07282 + D9 -2.12949 -0.00001 -0.00120 -0.00071 -0.00191 -2.13140 + D10 -0.02697 -0.00001 -0.00119 -0.00059 -0.00178 -0.02876 + D11 -2.69307 -0.00001 0.00006 -0.00011 -0.00004 -2.69311 + D12 -0.23693 0.00002 0.00068 0.00078 0.00145 -0.23547 + D13 0.48645 -0.00001 -0.00014 -0.00011 -0.00024 0.48622 + D14 2.94260 0.00002 0.00048 0.00078 0.00126 2.94385 + D15 2.47009 0.00002 0.00237 0.00102 0.00339 2.47348 + D16 0.35880 0.00003 0.00219 0.00125 0.00343 0.36223 + D17 -1.71947 0.00005 0.00270 0.00118 0.00388 -1.71559 + D18 -0.04067 -0.00000 0.00170 0.00018 0.00189 -0.03878 + D19 -2.15196 0.00000 0.00152 0.00041 0.00193 -2.15003 + D20 2.05295 0.00002 0.00203 0.00034 0.00238 2.05533 + D21 -2.89404 -0.00001 -0.00199 -0.00063 -0.00262 -2.89666 + D22 1.26190 -0.00002 -0.00226 -0.00042 -0.00269 1.25921 + D23 -0.82387 -0.00001 -0.00227 -0.00035 -0.00263 -0.82650 + D24 -0.38745 0.00000 -0.00159 0.00028 -0.00132 -0.38877 + D25 -2.51470 -0.00001 -0.00187 0.00048 -0.00139 -2.51608 + D26 1.68272 0.00000 -0.00188 0.00055 -0.00133 1.68139 + D27 0.45006 0.00000 -0.00110 -0.00058 -0.00167 0.44839 + D28 2.60144 -0.00001 -0.00089 -0.00071 -0.00159 2.59984 + D29 -1.58623 -0.00001 -0.00119 -0.00062 -0.00180 -1.58803 + D30 2.56795 0.00001 -0.00185 0.00015 -0.00170 2.56625 + D31 -1.56385 0.00001 -0.00164 0.00002 -0.00162 -1.56548 + D32 0.53166 0.00001 -0.00194 0.00011 -0.00183 0.52983 + D33 -1.65275 -0.00001 -0.00126 -0.00062 -0.00187 -1.65463 + D34 0.49863 -0.00002 -0.00105 -0.00075 -0.00180 0.49683 + D35 2.59415 -0.00002 -0.00135 -0.00066 -0.00201 2.59214 + D36 3.06465 -0.00000 -0.00015 -0.00108 -0.00123 3.06341 + D37 -0.08468 0.00001 -0.00268 0.00110 -0.00157 -0.08625 + D38 -1.19038 0.00000 -0.00020 -0.00084 -0.00104 -1.19142 + D39 1.94348 0.00001 -0.00272 0.00134 -0.00138 1.94210 + D40 0.92700 -0.00001 0.00077 -0.00179 -0.00102 0.92598 + D41 -2.22233 -0.00000 -0.00175 0.00039 -0.00136 -2.22369 + D42 -0.67952 0.00001 0.00011 0.00082 0.00092 -0.67859 + D43 1.36656 -0.00000 -0.00006 0.00076 0.00069 1.36726 + D44 -2.79369 -0.00001 -0.00022 0.00082 0.00060 -2.79309 + D45 -2.80498 0.00000 -0.00018 0.00079 0.00061 -2.80437 + D46 -0.75889 -0.00001 -0.00035 0.00072 0.00038 -0.75852 + D47 1.36404 -0.00001 -0.00050 0.00079 0.00028 1.36432 + D48 1.34280 0.00002 0.00060 0.00062 0.00122 1.34403 + D49 -2.89430 0.00000 0.00044 0.00056 0.00099 -2.89331 + D50 -0.77137 0.00000 0.00028 0.00062 0.00089 -0.77047 + D51 0.65486 -0.00000 0.00071 -0.00061 0.00009 0.65495 + D52 2.74656 0.00001 0.00023 -0.00009 0.00014 2.74670 + D53 -1.40434 -0.00001 0.00071 -0.00079 -0.00008 -1.40442 + D54 -1.39394 -0.00000 0.00086 -0.00072 0.00013 -1.39380 + D55 0.69776 0.00001 0.00038 -0.00020 0.00018 0.69795 + D56 2.83005 -0.00001 0.00086 -0.00090 -0.00004 2.83001 + D57 2.77596 -0.00002 0.00065 -0.00069 -0.00004 2.77592 + D58 -1.41552 -0.00000 0.00017 -0.00017 0.00000 -1.41551 + D59 0.71677 -0.00002 0.00065 -0.00087 -0.00022 0.71655 + D60 0.00994 0.00001 0.00040 -0.00027 0.00012 0.01007 + D61 -3.13931 0.00002 -0.00210 0.00189 -0.00022 -3.13952 + Item Value Threshold Converged? + Maximum Force 0.000104 0.000450 YES + RMS Force 0.000022 0.000300 YES + Maximum Displacement 0.007838 0.001800 NO + RMS Displacement 0.002133 0.001200 NO + Predicted change in Energy=-5.183368D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.212531 -1.111291 0.825565 + 2 6 0 2.295636 -0.397704 0.013285 + 3 6 0 1.212172 0.258006 -0.403891 + 4 7 0 -0.071327 0.149247 0.127969 + 5 6 0 -1.218659 0.452290 -0.729773 + 6 6 0 -2.281741 -0.586733 -0.336581 + 7 6 0 -1.901682 -0.936982 1.101448 + 8 6 0 -0.381093 -0.953301 1.038747 + 9 1 0 0.097507 -0.798358 2.005791 + 10 1 0 -0.967483 0.386153 -1.788901 + 11 6 0 -1.734469 1.873458 -0.500711 + 12 1 0 -3.292115 -0.201565 -0.450982 + 13 1 0 -2.171336 -1.463046 -0.974955 + 14 1 0 -2.242027 -0.157368 1.785872 + 15 1 0 -2.314456 -1.887645 1.430822 + 16 1 0 -0.014385 -1.900438 0.623772 + 17 8 0 -2.619368 2.355131 -1.155167 + 18 8 0 -1.144250 2.546571 0.483032 + 19 1 0 -0.464833 1.953686 0.859773 + 20 1 0 1.290181 0.982514 -1.209385 + 21 6 0 3.656227 -0.181455 -0.572435 + 22 1 0 4.360461 0.183658 0.178888 + 23 1 0 4.070780 -1.111156 -0.968462 + 24 1 0 3.623731 0.546130 -1.383922 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.084394 0.000000 + 3 C 2.094577 1.333374 0.000000 + 4 N 2.700297 2.432041 1.393583 0.000000 + 5 C 4.078838 3.691191 2.460261 1.464215 0.000000 + 6 C 4.671641 4.594619 3.595211 2.375585 1.537632 + 7 C 4.127135 4.369485 3.659253 2.340461 2.397909 + 8 C 2.607161 2.919783 2.467177 1.463245 2.409329 + 9 H 2.442168 2.993722 2.857438 2.110137 3.283249 + 10 H 4.380669 3.809232 2.585647 2.129228 1.090512 + 11 C 5.123138 4.654473 3.361808 2.476728 1.529134 + 12 H 5.723487 5.610434 4.527916 3.291159 2.191911 + 13 H 4.752251 4.697383 3.838784 2.868095 2.153188 + 14 H 4.655668 4.877520 4.110850 2.748562 2.783421 + 15 H 4.632782 5.047997 4.517421 3.298179 3.368121 + 16 H 2.371208 2.822605 2.686897 2.109567 2.969459 + 17 O 6.267905 5.753316 4.432048 3.606228 2.400782 + 18 O 4.976471 4.552168 3.402483 2.650358 2.421249 + 19 H 4.069832 3.723677 2.698987 1.986551 2.312813 + 20 H 3.061988 2.100206 1.086194 2.082439 2.608724 + 21 C 2.214330 1.497010 2.488963 3.807176 4.918424 + 22 H 2.590114 2.151490 3.202637 4.432214 5.659011 + 23 H 2.582949 2.150344 3.219469 4.466299 5.520824 + 24 H 3.101672 2.146357 2.618987 4.012080 4.887275 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.528086 0.000000 + 8 C 2.374525 1.521969 0.000000 + 9 H 3.345492 2.198593 1.090064 0.000000 + 10 H 2.187010 3.313235 3.183329 4.115454 0.000000 + 11 C 2.525665 3.239359 3.491723 4.096009 2.111819 + 12 H 1.087334 2.210018 3.355362 4.228645 2.745788 + 13 H 1.089787 2.158912 2.742227 3.804511 2.351873 + 14 H 2.165811 1.091819 2.157494 2.435704 3.833911 + 15 H 2.194802 1.087488 2.182799 2.708265 4.165466 + 16 H 2.790879 2.172167 1.097154 1.771180 3.458017 + 17 O 3.072237 4.055293 4.557287 5.226621 2.647115 + 18 O 3.432673 3.618189 3.624961 3.879344 3.140117 + 19 H 3.344570 3.237114 2.913696 3.033699 3.118540 + 20 H 3.997868 4.383195 3.405089 3.864108 2.405937 + 21 C 5.956454 5.853465 4.414929 4.437601 4.814630 + 22 H 6.706569 6.428171 4.951198 4.740749 5.683325 + 23 H 6.405374 6.323382 4.885998 4.973019 5.319694 + 24 H 6.103680 6.237538 4.914899 5.072678 4.611816 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.595083 0.000000 + 13 H 3.398237 1.766925 0.000000 + 14 H 3.100053 2.471468 3.054824 0.000000 + 15 H 4.267681 2.709220 2.447147 1.767814 0.000000 + 16 H 4.297143 3.845098 2.720234 3.057966 2.437584 + 17 O 1.201403 2.735903 3.848595 3.886483 4.978099 + 18 O 1.330109 3.610812 4.388355 3.195903 4.682944 + 19 H 1.862614 3.789025 4.237032 2.910778 4.301515 + 20 H 3.231796 4.793188 4.244740 4.769421 5.310547 + 21 C 5.769525 6.949432 5.980384 6.352290 6.524812 + 22 H 6.361246 7.688111 6.834279 6.803789 7.100151 + 23 H 6.544282 7.436892 6.252030 6.953243 6.865182 + 24 H 5.590364 7.018429 6.147101 6.704448 7.007718 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.297210 0.000000 + 18 O 4.590457 2.212763 0.000000 + 19 H 3.887528 2.977107 0.977269 0.000000 + 20 H 3.657016 4.143862 3.352164 2.881781 0.000000 + 21 C 4.226015 6.793890 5.621451 4.857281 2.712693 + 22 H 4.866278 7.430546 5.998142 5.184599 3.462960 + 23 H 4.454969 7.537114 6.533172 5.771264 3.489016 + 24 H 4.822076 6.503930 5.497356 4.871524 2.380410 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092584 0.000000 + 23 H 1.092262 1.754102 0.000000 + 24 H 1.090389 1.765371 1.766085 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.884887 0.987977 0.524127 + 2 6 0 -2.751467 0.017187 0.059716 + 3 6 0 -1.521327 -0.432651 -0.189858 + 4 7 0 -0.328494 0.218609 0.118500 + 5 6 0 0.864177 -0.079153 -0.676987 + 6 6 0 1.577864 1.274513 -0.827160 + 7 6 0 1.101347 2.049976 0.400291 + 8 6 0 -0.358328 1.630806 0.500463 + 9 1 0 -0.779215 1.749580 1.498955 + 10 1 0 0.612984 -0.508509 -1.647436 + 11 6 0 1.767441 -1.097269 0.020008 + 12 1 0 2.657344 1.162566 -0.894142 + 13 1 0 1.223580 1.761004 -1.735699 + 14 1 0 1.647367 1.728421 1.289411 + 15 1 0 1.218664 3.126014 0.295372 + 16 1 0 -0.980199 2.199162 -0.202386 + 17 8 0 2.759022 -1.541768 -0.492396 + 18 8 0 1.389571 -1.456738 1.243604 + 19 1 0 0.564672 -0.969500 1.436466 + 20 1 0 -1.379921 -1.408967 -0.644421 + 21 6 0 -3.986549 -0.770504 -0.248754 + 22 1 0 -4.560866 -0.982387 0.656236 + 23 1 0 -4.649319 -0.222799 -0.922395 + 24 1 0 -3.738435 -1.722201 -0.719561 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.7149759 0.7198597 0.5815413 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 641.0771399584 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 641.0762329791 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 641.0717165813 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18780 LenP2D= 39626. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.26D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-78940.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000108 0.000126 0.000230 Ang= 0.03 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9335088. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1758. + Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 765 471. + Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 1758. + Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1177 1017. + Error on total polarization charges = 0.03622 + SCF Done: E(RM062X) = -517.877159536 A.U. after 8 cycles + NFock= 8 Conv=0.46D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.83 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18780 LenP2D= 39626. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000011534 -0.000008089 -0.000010819 + 2 6 0.000052760 -0.000031626 -0.000015457 + 3 6 -0.000044346 0.000011035 0.000053509 + 4 7 -0.000034827 -0.000065446 -0.000015826 + 5 6 0.000111464 0.000044880 0.000069247 + 6 6 -0.000014445 -0.000024104 0.000000132 + 7 6 0.000000713 0.000028267 0.000009925 + 8 6 0.000020495 0.000058376 -0.000059688 + 9 1 0.000007589 -0.000011817 0.000015418 + 10 1 -0.000033274 -0.000013065 -0.000028116 + 11 6 0.000001879 -0.000069347 0.000054839 + 12 1 -0.000011177 0.000011195 0.000014257 + 13 1 -0.000006957 0.000006910 -0.000007309 + 14 1 0.000000195 0.000006660 0.000002135 + 15 1 0.000001439 -0.000006262 -0.000009098 + 16 1 0.000007619 -0.000021315 0.000007468 + 17 8 -0.000066315 0.000075338 -0.000080657 + 18 8 0.000053566 -0.000050775 0.000032268 + 19 1 -0.000024740 0.000046437 -0.000018918 + 20 1 0.000008111 0.000012056 -0.000003979 + 21 6 -0.000030747 0.000000246 0.000000649 + 22 1 0.000011324 0.000009761 -0.000001978 + 23 1 -0.000000077 -0.000004618 0.000001392 + 24 1 0.000001285 -0.000004696 -0.000009392 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000111464 RMS 0.000033900 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000125099 RMS 0.000016825 + Search for a local minimum. + Step number 10 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 4 5 6 7 8 + 9 10 + DE= -9.11D-07 DEPred=-5.18D-07 R= 1.76D+00 + Trust test= 1.76D+00 RLast= 1.23D-02 DXMaxT set to 5.99D-01 + ITU= 0 1 1 1 0 1 -1 1 1 0 + Eigenvalues --- 0.00156 0.00517 0.00700 0.00749 0.00858 + Eigenvalues --- 0.01691 0.01720 0.02471 0.02689 0.02916 + Eigenvalues --- 0.03016 0.03544 0.04765 0.04968 0.05057 + Eigenvalues --- 0.05328 0.05393 0.05881 0.06297 0.06445 + Eigenvalues --- 0.06746 0.06855 0.07053 0.07213 0.07243 + Eigenvalues --- 0.08328 0.09602 0.10751 0.14229 0.15677 + Eigenvalues --- 0.15962 0.16002 0.16043 0.16107 0.17234 + Eigenvalues --- 0.18406 0.19862 0.21126 0.21952 0.22823 + Eigenvalues --- 0.25755 0.27399 0.27775 0.28474 0.29286 + Eigenvalues --- 0.31325 0.32917 0.33075 0.34050 0.34070 + Eigenvalues --- 0.34145 0.34196 0.34261 0.34321 0.34328 + Eigenvalues --- 0.34355 0.34422 0.34468 0.34749 0.35180 + Eigenvalues --- 0.35394 0.47528 0.48899 0.54348 0.58303 + Eigenvalues --- 0.99971 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 + RFO step: Lambda=-7.99912136D-07. + DidBck=F Rises=F RFO-DIIS coefs: 2.09547 -0.79644 -0.32825 0.04187 -0.01655 + RFO-DIIS coefs: 0.00390 + Iteration 1 RMS(Cart)= 0.00275386 RMS(Int)= 0.00000278 + Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000066 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04921 -0.00000 -0.00001 0.00001 -0.00000 2.04921 + R2 2.51971 0.00003 0.00006 -0.00001 0.00005 2.51976 + R3 2.82894 -0.00001 -0.00008 0.00001 -0.00007 2.82887 + R4 2.63349 -0.00002 -0.00005 -0.00004 -0.00009 2.63340 + R5 2.05261 0.00001 -0.00002 0.00005 0.00003 2.05264 + R6 2.76697 -0.00001 -0.00006 -0.00001 -0.00007 2.76690 + R7 2.76513 -0.00005 -0.00060 0.00006 -0.00054 2.76459 + R8 2.90570 0.00001 -0.00014 0.00015 0.00001 2.90571 + R9 2.06077 0.00002 0.00012 -0.00002 0.00010 2.06087 + R10 2.88964 0.00001 0.00004 -0.00005 -0.00001 2.88963 + R11 2.88766 -0.00001 0.00015 -0.00007 0.00009 2.88775 + R12 2.05476 0.00001 0.00003 0.00002 0.00005 2.05481 + R13 2.05940 0.00000 0.00005 -0.00004 0.00001 2.05941 + R14 2.87611 0.00001 -0.00001 -0.00001 -0.00002 2.87608 + R15 2.06324 0.00000 -0.00001 0.00002 0.00000 2.06324 + R16 2.05505 0.00000 -0.00003 0.00001 -0.00002 2.05503 + R17 2.05992 0.00002 0.00001 0.00003 0.00004 2.05996 + R18 2.07332 0.00002 0.00018 -0.00003 0.00015 2.07347 + R19 2.27032 0.00013 -0.00011 0.00017 0.00006 2.27038 + R20 2.51354 0.00001 -0.00027 0.00014 -0.00014 2.51341 + R21 1.84677 -0.00006 -0.00013 -0.00005 -0.00018 1.84659 + R22 2.06468 0.00001 -0.00002 0.00006 0.00003 2.06472 + R23 2.06408 -0.00000 -0.00004 0.00001 -0.00003 2.06404 + R24 2.06054 0.00000 0.00006 -0.00004 0.00002 2.06056 + A1 2.08943 -0.00000 -0.00028 0.00010 -0.00018 2.08925 + A2 2.04630 0.00002 -0.00005 0.00012 0.00008 2.04638 + A3 2.14727 -0.00002 0.00033 -0.00023 0.00011 2.14738 + A4 2.20260 0.00003 -0.00016 0.00017 0.00001 2.20261 + A5 2.09633 -0.00002 0.00029 -0.00022 0.00007 2.09640 + A6 1.98365 -0.00001 -0.00012 0.00004 -0.00008 1.98356 + A7 2.07369 0.00000 -0.00025 0.00022 -0.00002 2.07366 + A8 2.08442 -0.00001 0.00046 -0.00014 0.00033 2.08475 + A9 1.93338 0.00001 0.00018 0.00002 0.00020 1.93358 + A10 1.82565 -0.00000 -0.00006 0.00003 -0.00004 1.82561 + A11 1.95618 0.00001 -0.00001 0.00027 0.00027 1.95644 + A12 1.94864 0.00002 -0.00021 0.00037 0.00016 1.94881 + A13 1.94616 -0.00001 0.00007 -0.00035 -0.00027 1.94589 + A14 1.93531 -0.00002 0.00070 -0.00047 0.00023 1.93554 + A15 1.85412 -0.00001 -0.00046 0.00012 -0.00033 1.85379 + A16 1.79627 -0.00002 0.00056 -0.00021 0.00035 1.79662 + A17 1.95646 0.00001 0.00018 -0.00010 0.00008 1.95654 + A18 1.90025 0.00000 0.00026 -0.00015 0.00011 1.90036 + A19 1.99469 0.00000 -0.00029 0.00005 -0.00024 1.99445 + A20 1.91957 0.00001 -0.00018 0.00017 -0.00001 1.91956 + A21 1.89373 -0.00000 -0.00045 0.00021 -0.00024 1.89348 + A22 1.78460 0.00001 -0.00015 0.00013 -0.00002 1.78458 + A23 1.92701 -0.00000 0.00010 -0.00005 0.00005 1.92705 + A24 1.97251 -0.00001 -0.00035 0.00007 -0.00028 1.97223 + A25 1.92295 -0.00000 -0.00035 0.00020 -0.00015 1.92280 + A26 1.96311 -0.00000 0.00065 -0.00037 0.00028 1.96338 + A27 1.89234 0.00001 0.00008 0.00004 0.00012 1.89245 + A28 1.80192 -0.00001 -0.00008 -0.00019 -0.00027 1.80164 + A29 1.93065 0.00000 0.00004 -0.00004 0.00000 1.93065 + A30 1.92228 0.00001 0.00034 0.00010 0.00044 1.92271 + A31 1.98295 -0.00001 0.00019 -0.00017 0.00001 1.98297 + A32 1.93775 0.00001 -0.00019 0.00027 0.00007 1.93782 + A33 1.88757 -0.00001 -0.00026 0.00004 -0.00022 1.88735 + A34 2.14061 0.00002 -0.00032 0.00024 -0.00009 2.14052 + A35 2.01688 -0.00002 0.00012 -0.00012 -0.00001 2.01687 + A36 2.12567 0.00000 0.00020 -0.00011 0.00009 2.12576 + A37 1.86147 0.00002 0.00068 -0.00028 0.00040 1.86187 + A38 1.94447 0.00001 -0.00019 0.00019 -0.00000 1.94447 + A39 1.94320 -0.00000 0.00003 -0.00004 -0.00001 1.94319 + A40 1.93959 0.00000 -0.00002 0.00002 -0.00000 1.93959 + A41 1.86412 -0.00000 0.00005 -0.00003 0.00002 1.86413 + A42 1.88388 -0.00001 -0.00000 -0.00005 -0.00006 1.88382 + A43 1.88540 -0.00000 0.00014 -0.00008 0.00006 1.88546 + D1 0.02774 0.00000 0.00062 -0.00014 0.00048 0.02822 + D2 3.12938 -0.00000 0.00100 -0.00057 0.00043 3.12981 + D3 -3.09311 0.00001 0.00033 0.00034 0.00067 -3.09244 + D4 0.00853 0.00000 0.00071 -0.00009 0.00062 0.00915 + D5 -1.04851 -0.00001 -0.00285 0.00032 -0.00253 -1.05105 + D6 1.03046 -0.00000 -0.00289 0.00037 -0.00252 1.02794 + D7 3.13310 -0.00001 -0.00270 0.00025 -0.00245 3.13065 + D8 2.07282 -0.00001 -0.00257 -0.00015 -0.00272 2.07010 + D9 -2.13140 -0.00001 -0.00261 -0.00010 -0.00271 -2.13410 + D10 -0.02876 -0.00001 -0.00242 -0.00022 -0.00264 -0.03140 + D11 -2.69311 -0.00000 0.00121 -0.00034 0.00088 -2.69223 + D12 -0.23547 0.00001 0.00192 -0.00017 0.00175 -0.23372 + D13 0.48622 0.00000 0.00085 0.00007 0.00092 0.48714 + D14 2.94385 0.00002 0.00155 0.00024 0.00179 2.94564 + D15 2.47348 0.00001 0.00379 0.00013 0.00392 2.47740 + D16 0.36223 0.00002 0.00374 0.00039 0.00413 0.36636 + D17 -1.71559 0.00000 0.00447 -0.00021 0.00426 -1.71134 + D18 -0.03878 0.00000 0.00301 0.00005 0.00306 -0.03572 + D19 -2.15003 0.00001 0.00297 0.00030 0.00327 -2.14676 + D20 2.05533 -0.00001 0.00370 -0.00030 0.00340 2.05873 + D21 -2.89666 -0.00002 -0.00276 -0.00040 -0.00317 -2.89982 + D22 1.25921 -0.00001 -0.00296 -0.00006 -0.00302 1.25619 + D23 -0.82650 -0.00001 -0.00287 -0.00015 -0.00303 -0.82952 + D24 -0.38877 -0.00000 -0.00228 -0.00016 -0.00245 -0.39122 + D25 -2.51608 0.00001 -0.00247 0.00017 -0.00230 -2.51838 + D26 1.68139 0.00001 -0.00239 0.00009 -0.00231 1.67908 + D27 0.44839 0.00000 -0.00249 0.00009 -0.00240 0.44599 + D28 2.59984 -0.00000 -0.00239 -0.00003 -0.00242 2.59742 + D29 -1.58803 -0.00000 -0.00268 0.00007 -0.00261 -1.59064 + D30 2.56625 0.00001 -0.00250 0.00025 -0.00225 2.56400 + D31 -1.56548 0.00000 -0.00240 0.00012 -0.00228 -1.56775 + D32 0.52983 0.00001 -0.00268 0.00022 -0.00246 0.52738 + D33 -1.65463 -0.00002 -0.00257 -0.00013 -0.00270 -1.65732 + D34 0.49683 -0.00002 -0.00247 -0.00025 -0.00272 0.49411 + D35 2.59214 -0.00002 -0.00275 -0.00015 -0.00290 2.58924 + D36 3.06341 -0.00001 -0.00278 -0.00019 -0.00296 3.06045 + D37 -0.08625 0.00001 -0.00343 0.00019 -0.00324 -0.08950 + D38 -1.19142 -0.00001 -0.00255 -0.00021 -0.00276 -1.19418 + D39 1.94210 0.00001 -0.00320 0.00016 -0.00304 1.93906 + D40 0.92598 -0.00003 -0.00234 -0.00083 -0.00317 0.92281 + D41 -2.22369 -0.00001 -0.00300 -0.00045 -0.00345 -2.22714 + D42 -0.67859 -0.00000 0.00125 -0.00026 0.00099 -0.67761 + D43 1.36726 0.00000 0.00080 0.00001 0.00082 1.36808 + D44 -2.79309 0.00000 0.00074 0.00007 0.00081 -2.79228 + D45 -2.80437 -0.00000 0.00081 -0.00002 0.00078 -2.80358 + D46 -0.75852 0.00000 0.00036 0.00025 0.00062 -0.75790 + D47 1.36432 0.00000 0.00030 0.00031 0.00061 1.36493 + D48 1.34403 -0.00000 0.00175 -0.00046 0.00129 1.34531 + D49 -2.89331 -0.00000 0.00131 -0.00019 0.00112 -2.89219 + D50 -0.77047 -0.00000 0.00124 -0.00013 0.00111 -0.76936 + D51 0.65495 0.00001 0.00044 0.00030 0.00074 0.65569 + D52 2.74670 0.00001 0.00052 0.00005 0.00057 2.74727 + D53 -1.40442 -0.00000 0.00017 0.00017 0.00034 -1.40408 + D54 -1.39380 0.00001 0.00055 0.00021 0.00076 -1.39304 + D55 0.69795 0.00000 0.00064 -0.00004 0.00059 0.69854 + D56 2.83001 -0.00001 0.00029 0.00008 0.00037 2.83038 + D57 2.77592 0.00000 0.00026 0.00027 0.00053 2.77645 + D58 -1.41551 0.00000 0.00035 0.00002 0.00037 -1.41515 + D59 0.71655 -0.00001 -0.00000 0.00014 0.00014 0.71669 + D60 0.01007 0.00000 -0.00014 0.00082 0.00068 0.01075 + D61 -3.13952 0.00002 -0.00079 0.00119 0.00040 -3.13913 + Item Value Threshold Converged? + Maximum Force 0.000125 0.000450 YES + RMS Force 0.000017 0.000300 YES + Maximum Displacement 0.010359 0.001800 NO + RMS Displacement 0.002754 0.001200 NO + Predicted change in Energy=-3.936727D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.212237 -1.113784 0.822964 + 2 6 0 2.295555 -0.398060 0.012589 + 3 6 0 1.211911 0.258129 -0.403453 + 4 7 0 -0.071661 0.147650 0.127756 + 5 6 0 -1.218851 0.451044 -0.729987 + 6 6 0 -2.283344 -0.585707 -0.334602 + 7 6 0 -1.901474 -0.937121 1.102712 + 8 6 0 -0.381021 -0.955420 1.037577 + 9 1 0 0.099344 -0.802106 2.004031 + 10 1 0 -0.968535 0.382637 -1.789229 + 11 6 0 -1.732243 1.873505 -0.503574 + 12 1 0 -3.293182 -0.198441 -0.446877 + 13 1 0 -2.176351 -1.462223 -0.973286 + 14 1 0 -2.239538 -0.157309 1.788042 + 15 1 0 -2.315259 -1.887329 1.432095 + 16 1 0 -0.016138 -1.902755 0.621244 + 17 8 0 -2.614648 2.356263 -1.160649 + 18 8 0 -1.143171 2.546239 0.481018 + 19 1 0 -0.465527 1.952829 0.859869 + 20 1 0 1.289780 0.984523 -1.207280 + 21 6 0 3.656399 -0.179435 -0.571566 + 22 1 0 4.359225 0.186616 0.180646 + 23 1 0 4.072875 -1.108339 -0.967401 + 24 1 0 3.623618 0.548395 -1.382840 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.084394 0.000000 + 3 C 2.094492 1.333402 0.000000 + 4 N 2.700133 2.432031 1.393537 0.000000 + 5 C 4.078322 3.690996 2.460173 1.464179 0.000000 + 6 C 4.672160 4.595876 3.596333 2.375528 1.537637 + 7 C 4.126995 4.369670 3.659280 2.339975 2.398284 + 8 C 2.606937 2.919814 2.467125 1.462957 2.409230 + 9 H 2.440569 2.992063 2.856201 2.109902 3.283730 + 10 H 4.379513 3.809241 2.586547 2.129421 1.090564 + 11 C 5.122745 4.652912 3.359688 2.476830 1.529126 + 12 H 5.723634 5.611145 4.528378 3.290620 2.191993 + 13 H 4.754748 4.701313 3.842479 2.869444 2.153275 + 14 H 4.654515 4.876194 4.109469 2.747588 2.784307 + 15 H 4.633318 5.049013 4.518093 3.297904 3.368190 + 16 H 2.372513 2.824623 2.688407 2.109686 2.968623 + 17 O 6.266958 5.750903 4.429229 3.606209 2.400745 + 18 O 4.977093 4.551172 3.400610 2.650690 2.421178 + 19 H 4.071351 3.723996 2.698479 1.987408 2.313115 + 20 H 3.061979 2.100286 1.086209 2.082355 2.608762 + 21 C 2.214346 1.496973 2.489025 3.807160 4.918401 + 22 H 2.590978 2.151469 3.201853 4.431372 5.658101 + 23 H 2.582133 2.150288 3.220308 4.466996 5.521812 + 24 H 3.101678 2.146334 2.619119 4.012179 4.887249 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.528133 0.000000 + 8 C 2.374532 1.521958 0.000000 + 9 H 3.345630 2.198608 1.090086 0.000000 + 10 H 2.186859 3.312923 3.182201 4.114948 0.000000 + 11 C 2.525863 3.241668 3.493389 4.098986 2.111598 + 12 H 1.087360 2.209915 3.355191 4.228545 2.746552 + 13 H 1.089791 2.158948 2.742924 3.805123 2.351189 + 14 H 2.165886 1.091820 2.157374 2.435730 3.834560 + 15 H 2.194644 1.087477 2.182974 2.708344 4.164533 + 16 H 2.790786 2.172269 1.097232 1.771120 3.455497 + 17 O 3.073646 4.059285 4.559444 5.230320 2.645751 + 18 O 3.431372 3.618746 3.626603 3.882631 3.140970 + 19 H 3.342961 3.236160 2.914899 3.036092 3.120295 + 20 H 3.999301 4.383251 3.405047 3.862862 2.408509 + 21 C 5.958335 5.853823 4.415003 4.435545 4.815458 + 22 H 6.707137 6.427234 4.950607 4.738025 5.683647 + 23 H 6.408986 6.325151 4.886769 4.971130 5.321111 + 24 H 6.105505 6.237898 4.914979 5.071021 4.613079 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.594746 0.000000 + 13 H 3.397785 1.766795 0.000000 + 14 H 3.103717 2.471178 3.054787 0.000000 + 15 H 4.269730 2.709098 2.446604 1.767880 0.000000 + 16 H 4.297717 3.845073 2.720867 3.058023 2.437966 + 17 O 1.201433 2.737954 3.848122 3.892753 4.981970 + 18 O 1.330037 3.607881 4.387508 3.196795 4.683467 + 19 H 1.862750 3.785655 4.236739 2.908832 4.300670 + 20 H 3.227710 4.793867 4.249163 4.767790 5.311323 + 21 C 5.766857 6.950725 5.985641 6.350615 6.526275 + 22 H 6.357651 7.687742 6.838419 6.800417 7.100430 + 23 H 6.542623 7.440273 6.259241 6.952947 6.868236 + 24 H 5.586974 7.019681 6.152232 6.702918 7.009057 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.297795 0.000000 + 18 O 4.591668 2.212782 0.000000 + 19 H 3.889014 2.977242 0.977172 0.000000 + 20 H 3.658593 4.138647 3.347919 2.879553 0.000000 + 21 C 4.228493 6.789905 5.618995 4.856525 2.712898 + 22 H 4.868613 7.425721 5.994531 5.182575 3.461861 + 23 H 4.458129 7.534174 6.531539 5.771201 3.490449 + 24 H 4.824139 6.498748 5.494327 4.870656 2.380721 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092602 0.000000 + 23 H 1.092245 1.754114 0.000000 + 24 H 1.090402 1.765358 1.766122 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.885000 0.990272 0.518922 + 2 6 0 -2.751025 0.017829 0.058144 + 3 6 0 -1.520494 -0.432273 -0.189162 + 4 7 0 -0.328187 0.220480 0.117863 + 5 6 0 0.864821 -0.078521 -0.676586 + 6 6 0 1.580672 1.274197 -0.825042 + 7 6 0 1.101543 2.051185 0.400484 + 8 6 0 -0.358635 1.633032 0.497352 + 9 1 0 -0.782161 1.753566 1.494540 + 10 1 0 0.614242 -0.506660 -1.647790 + 11 6 0 1.765745 -1.098836 0.020207 + 12 1 0 2.660253 1.160963 -0.888567 + 13 1 0 1.230083 1.760768 -1.734977 + 14 1 0 1.644965 1.730062 1.291350 + 15 1 0 1.220092 3.126984 0.294610 + 16 1 0 -0.978416 2.200849 -0.207895 + 17 8 0 2.755494 -1.546588 -0.492978 + 18 8 0 1.388226 -1.456063 1.244489 + 19 1 0 0.564797 -0.966794 1.437996 + 20 1 0 -1.378270 -1.410014 -0.640435 + 21 6 0 -3.985582 -0.771612 -0.247767 + 22 1 0 -4.558748 -0.982630 0.658175 + 23 1 0 -4.649589 -0.225678 -0.921599 + 24 1 0 -3.736964 -1.723855 -0.717232 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.7128503 0.7204193 0.5815564 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 641.0738037319 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 641.0728966753 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 641.0683794621 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18781 LenP2D= 39625. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.25D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-78940.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000310 0.000106 0.000185 Ang= 0.04 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9324507. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1742. + Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1763 1722. + Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1742. + Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1763 1722. + Error on total polarization charges = 0.03623 + SCF Done: E(RM062X) = -517.877160211 A.U. after 8 cycles + NFock= 8 Conv=0.32D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.83 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18781 LenP2D= 39625. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000001221 -0.000002581 -0.000001959 + 2 6 -0.000000214 -0.000019646 -0.000003864 + 3 6 -0.000013173 -0.000005876 0.000035145 + 4 7 -0.000014066 0.000010384 -0.000063077 + 5 6 0.000134501 0.000093175 -0.000006452 + 6 6 -0.000076889 -0.000053545 0.000025368 + 7 6 0.000000946 0.000033246 -0.000014905 + 8 6 -0.000002509 -0.000047249 0.000011197 + 9 1 -0.000000998 0.000001835 0.000007707 + 10 1 -0.000020200 -0.000027367 0.000000352 + 11 6 -0.000041143 -0.000144679 0.000017363 + 12 1 0.000001998 0.000017154 0.000009190 + 13 1 0.000005655 0.000015514 -0.000000004 + 14 1 -0.000002708 -0.000001240 -0.000000313 + 15 1 0.000011075 -0.000011086 0.000007478 + 16 1 -0.000004547 0.000010725 -0.000000719 + 17 8 -0.000020471 0.000066964 -0.000038758 + 18 8 0.000021460 0.000056670 0.000059328 + 19 1 0.000011793 -0.000000124 -0.000014863 + 20 1 0.000016005 0.000009356 -0.000005320 + 21 6 -0.000021351 0.000010774 -0.000010232 + 22 1 0.000010252 0.000000523 -0.000003909 + 23 1 0.000000470 -0.000004845 -0.000007215 + 24 1 0.000002893 -0.000008085 -0.000001539 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000144679 RMS 0.000034680 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000068546 RMS 0.000014455 + Search for a local minimum. + Step number 11 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 4 5 6 7 8 + 9 10 11 + DE= -6.74D-07 DEPred=-3.94D-07 R= 1.71D+00 + Trust test= 1.71D+00 RLast= 1.75D-02 DXMaxT set to 5.99D-01 + ITU= 0 0 1 1 1 0 1 -1 1 1 0 + Eigenvalues --- 0.00129 0.00488 0.00692 0.00756 0.00854 + Eigenvalues --- 0.01684 0.01713 0.02467 0.02703 0.02932 + Eigenvalues --- 0.03010 0.03539 0.04753 0.04779 0.05124 + Eigenvalues --- 0.05335 0.05396 0.05894 0.06258 0.06459 + Eigenvalues --- 0.06763 0.06847 0.07185 0.07214 0.07254 + Eigenvalues --- 0.08322 0.09526 0.10795 0.13906 0.15675 + Eigenvalues --- 0.15997 0.16002 0.16049 0.16130 0.17453 + Eigenvalues --- 0.18416 0.19891 0.21175 0.21964 0.22620 + Eigenvalues --- 0.25412 0.27554 0.27728 0.28902 0.29322 + Eigenvalues --- 0.31427 0.33017 0.33970 0.34067 0.34108 + Eigenvalues --- 0.34180 0.34248 0.34306 0.34325 0.34341 + Eigenvalues --- 0.34362 0.34413 0.34612 0.35047 0.35270 + Eigenvalues --- 0.35778 0.47505 0.49157 0.55400 0.58786 + Eigenvalues --- 0.96654 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 + RFO step: Lambda=-2.25347856D-07. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 7 + DidBck=F Rises=F RFO-DIIS coefs: 1.72069 -0.87398 0.08553 0.05538 0.01237 + RFO-DIIS coefs: 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00144727 RMS(Int)= 0.00000079 + Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000014 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04921 0.00000 -0.00001 0.00001 -0.00000 2.04921 + R2 2.51976 -0.00000 0.00006 -0.00003 0.00002 2.51979 + R3 2.82887 0.00000 -0.00006 0.00004 -0.00002 2.82885 + R4 2.63340 -0.00001 -0.00008 0.00000 -0.00008 2.63332 + R5 2.05264 0.00001 0.00003 0.00001 0.00004 2.05268 + R6 2.76690 -0.00002 -0.00014 -0.00003 -0.00017 2.76673 + R7 2.76459 0.00003 -0.00031 0.00018 -0.00012 2.76447 + R8 2.90571 0.00006 0.00007 0.00024 0.00031 2.90602 + R9 2.06087 -0.00000 0.00009 -0.00007 0.00002 2.06089 + R10 2.88963 -0.00001 0.00002 -0.00008 -0.00006 2.88957 + R11 2.88775 -0.00001 0.00003 -0.00002 0.00001 2.88776 + R12 2.05481 0.00000 0.00003 -0.00002 0.00001 2.05483 + R13 2.05941 -0.00001 0.00001 -0.00003 -0.00002 2.05939 + R14 2.87608 -0.00000 0.00000 -0.00002 -0.00002 2.87606 + R15 2.06324 -0.00000 0.00001 -0.00002 -0.00001 2.06323 + R16 2.05503 0.00001 -0.00000 0.00003 0.00002 2.05506 + R17 2.05996 0.00001 0.00005 -0.00002 0.00003 2.06000 + R18 2.07347 -0.00001 0.00009 -0.00007 0.00002 2.07348 + R19 2.27038 0.00007 0.00009 -0.00003 0.00006 2.27044 + R20 2.51341 0.00007 -0.00005 0.00014 0.00009 2.51350 + R21 1.84659 -0.00000 -0.00016 0.00010 -0.00006 1.84652 + R22 2.06472 0.00001 0.00003 -0.00000 0.00003 2.06475 + R23 2.06404 0.00000 -0.00001 0.00001 -0.00000 2.06404 + R24 2.06056 -0.00000 0.00002 -0.00002 -0.00000 2.06056 + A1 2.08925 0.00002 -0.00009 0.00011 0.00002 2.08927 + A2 2.04638 0.00001 0.00012 -0.00003 0.00009 2.04646 + A3 2.14738 -0.00003 -0.00003 -0.00007 -0.00010 2.14727 + A4 2.20261 0.00003 0.00008 0.00001 0.00009 2.20270 + A5 2.09640 -0.00003 -0.00005 -0.00006 -0.00011 2.09630 + A6 1.98356 0.00000 -0.00003 0.00005 0.00001 1.98358 + A7 2.07366 0.00001 0.00011 0.00001 0.00013 2.07379 + A8 2.08475 -0.00000 0.00016 0.00003 0.00020 2.08494 + A9 1.93358 -0.00000 0.00014 -0.00002 0.00012 1.93371 + A10 1.82561 0.00000 0.00000 -0.00001 -0.00001 1.82560 + A11 1.95644 0.00000 0.00027 -0.00006 0.00021 1.95665 + A12 1.94881 0.00001 0.00020 -0.00007 0.00014 1.94894 + A13 1.94589 -0.00001 -0.00027 -0.00002 -0.00029 1.94560 + A14 1.93554 -0.00003 0.00005 -0.00016 -0.00011 1.93543 + A15 1.85379 0.00002 -0.00023 0.00029 0.00006 1.85385 + A16 1.79662 -0.00001 0.00013 0.00005 0.00018 1.79680 + A17 1.95654 0.00000 0.00004 -0.00007 -0.00003 1.95651 + A18 1.90036 -0.00001 0.00001 -0.00007 -0.00005 1.90031 + A19 1.99445 0.00000 -0.00013 0.00003 -0.00010 1.99435 + A20 1.91956 0.00000 0.00003 -0.00002 0.00001 1.91957 + A21 1.89348 0.00000 -0.00007 0.00006 -0.00001 1.89348 + A22 1.78458 0.00001 0.00003 0.00003 0.00006 1.78464 + A23 1.92705 -0.00000 0.00002 -0.00002 -0.00000 1.92705 + A24 1.97223 0.00000 -0.00015 0.00013 -0.00002 1.97221 + A25 1.92280 0.00000 -0.00007 0.00001 -0.00007 1.92273 + A26 1.96338 -0.00001 0.00009 -0.00010 -0.00001 1.96338 + A27 1.89245 0.00000 0.00008 -0.00004 0.00003 1.89249 + A28 1.80164 0.00000 -0.00014 0.00006 -0.00007 1.80157 + A29 1.93065 -0.00000 0.00005 -0.00007 -0.00002 1.93064 + A30 1.92271 0.00000 0.00025 -0.00012 0.00014 1.92285 + A31 1.98297 -0.00001 -0.00010 0.00003 -0.00007 1.98290 + A32 1.93782 0.00000 0.00011 -0.00005 0.00007 1.93789 + A33 1.88735 0.00000 -0.00017 0.00013 -0.00004 1.88731 + A34 2.14052 0.00003 0.00002 0.00005 0.00007 2.14059 + A35 2.01687 0.00000 -0.00003 0.00007 0.00004 2.01691 + A36 2.12576 -0.00003 0.00001 -0.00012 -0.00011 2.12565 + A37 1.86187 -0.00002 0.00029 -0.00020 0.00010 1.86197 + A38 1.94447 0.00001 0.00003 0.00003 0.00006 1.94453 + A39 1.94319 0.00000 0.00001 0.00001 0.00001 1.94320 + A40 1.93959 0.00000 0.00000 -0.00000 -0.00000 1.93958 + A41 1.86413 -0.00000 -0.00000 -0.00001 -0.00001 1.86412 + A42 1.88382 -0.00001 -0.00005 -0.00000 -0.00005 1.88377 + A43 1.88546 -0.00000 0.00001 -0.00003 -0.00002 1.88544 + D1 0.02822 -0.00000 0.00019 -0.00007 0.00011 0.02834 + D2 3.12981 -0.00000 0.00011 0.00002 0.00013 3.12994 + D3 -3.09244 0.00000 0.00037 -0.00014 0.00022 -3.09222 + D4 0.00915 -0.00000 0.00029 -0.00006 0.00024 0.00939 + D5 -1.05105 -0.00000 -0.00131 0.00021 -0.00110 -1.05215 + D6 1.02794 0.00000 -0.00129 0.00022 -0.00106 1.02687 + D7 3.13065 -0.00000 -0.00127 0.00019 -0.00108 3.12957 + D8 2.07010 -0.00000 -0.00149 0.00028 -0.00121 2.06889 + D9 -2.13410 -0.00000 -0.00147 0.00029 -0.00117 -2.13528 + D10 -0.03140 -0.00000 -0.00145 0.00026 -0.00119 -0.03258 + D11 -2.69223 -0.00000 0.00022 0.00004 0.00026 -2.69197 + D12 -0.23372 0.00001 0.00092 0.00008 0.00101 -0.23272 + D13 0.48714 0.00000 0.00029 -0.00004 0.00025 0.48738 + D14 2.94564 0.00001 0.00100 0.00000 0.00100 2.94664 + D15 2.47740 0.00001 0.00211 0.00009 0.00219 2.47959 + D16 0.36636 0.00002 0.00229 0.00015 0.00244 0.36880 + D17 -1.71134 -0.00002 0.00227 -0.00014 0.00212 -1.70921 + D18 -0.03572 0.00000 0.00144 0.00003 0.00147 -0.03425 + D19 -2.14676 0.00001 0.00163 0.00009 0.00172 -2.14504 + D20 2.05873 -0.00002 0.00161 -0.00020 0.00141 2.06014 + D21 -2.89982 -0.00001 -0.00175 0.00001 -0.00174 -2.90157 + D22 1.25619 -0.00000 -0.00158 -0.00003 -0.00161 1.25459 + D23 -0.82952 -0.00001 -0.00157 -0.00007 -0.00164 -0.83116 + D24 -0.39122 -0.00000 -0.00110 0.00005 -0.00105 -0.39227 + D25 -2.51838 0.00001 -0.00093 0.00002 -0.00092 -2.51930 + D26 1.67908 0.00001 -0.00093 -0.00002 -0.00095 1.67814 + D27 0.44599 -0.00000 -0.00119 -0.00010 -0.00128 0.44470 + D28 2.59742 -0.00000 -0.00124 -0.00006 -0.00130 2.59612 + D29 -1.59064 -0.00000 -0.00129 -0.00007 -0.00137 -1.59200 + D30 2.56400 -0.00000 -0.00102 -0.00019 -0.00120 2.56280 + D31 -1.56775 -0.00000 -0.00107 -0.00015 -0.00122 -1.56897 + D32 0.52738 -0.00000 -0.00112 -0.00016 -0.00128 0.52609 + D33 -1.65732 -0.00001 -0.00145 0.00007 -0.00138 -1.65870 + D34 0.49411 -0.00001 -0.00151 0.00011 -0.00140 0.49271 + D35 2.58924 -0.00000 -0.00156 0.00009 -0.00146 2.58777 + D36 3.06045 -0.00000 -0.00193 -0.00004 -0.00197 3.05848 + D37 -0.08950 0.00002 -0.00181 -0.00003 -0.00183 -0.09133 + D38 -1.19418 -0.00001 -0.00177 -0.00020 -0.00197 -1.19615 + D39 1.93906 0.00001 -0.00165 -0.00018 -0.00183 1.93722 + D40 0.92281 -0.00003 -0.00222 -0.00013 -0.00235 0.92046 + D41 -2.22714 -0.00000 -0.00210 -0.00011 -0.00221 -2.22935 + D42 -0.67761 0.00000 0.00055 0.00013 0.00068 -0.67692 + D43 1.36808 0.00001 0.00049 0.00015 0.00064 1.36872 + D44 -2.79228 0.00001 0.00050 0.00017 0.00067 -2.79162 + D45 -2.80358 0.00000 0.00049 0.00016 0.00065 -2.80293 + D46 -0.75790 0.00001 0.00043 0.00018 0.00061 -0.75729 + D47 1.36493 0.00001 0.00044 0.00020 0.00063 1.36556 + D48 1.34531 -0.00001 0.00065 0.00007 0.00072 1.34603 + D49 -2.89219 -0.00000 0.00059 0.00009 0.00068 -2.89151 + D50 -0.76936 -0.00000 0.00060 0.00011 0.00070 -0.76866 + D51 0.65569 0.00001 0.00028 -0.00010 0.00017 0.65586 + D52 2.74727 0.00000 0.00020 -0.00013 0.00007 2.74734 + D53 -1.40408 0.00000 0.00000 0.00002 0.00002 -1.40406 + D54 -1.39304 0.00000 0.00027 -0.00010 0.00017 -1.39287 + D55 0.69854 -0.00000 0.00020 -0.00013 0.00007 0.69861 + D56 2.83038 -0.00000 -0.00001 0.00002 0.00002 2.83040 + D57 2.77645 0.00001 0.00016 0.00002 0.00018 2.77663 + D58 -1.41515 0.00000 0.00009 -0.00001 0.00008 -1.41507 + D59 0.71669 0.00000 -0.00011 0.00014 0.00003 0.71672 + D60 0.01075 0.00000 0.00039 0.00037 0.00076 0.01150 + D61 -3.13913 0.00003 0.00051 0.00038 0.00089 -3.13823 + Item Value Threshold Converged? + Maximum Force 0.000069 0.000450 YES + RMS Force 0.000014 0.000300 YES + Maximum Displacement 0.005604 0.001800 NO + RMS Displacement 0.001447 0.001200 NO + Predicted change in Energy=-1.104764D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.212322 -1.114976 0.821857 + 2 6 0 2.295617 -0.398269 0.012348 + 3 6 0 1.211865 0.258061 -0.403232 + 4 7 0 -0.071800 0.146723 0.127461 + 5 6 0 -1.218862 0.450393 -0.730204 + 6 6 0 -2.284306 -0.585148 -0.333575 + 7 6 0 -1.901461 -0.937215 1.103325 + 8 6 0 -0.381084 -0.956515 1.037000 + 9 1 0 0.100077 -0.803851 2.003179 + 10 1 0 -0.969154 0.380634 -1.789514 + 11 6 0 -1.731086 1.873429 -0.504999 + 12 1 0 -3.293784 -0.196594 -0.444700 + 13 1 0 -2.179132 -1.461727 -0.972455 + 14 1 0 -2.238396 -0.157353 1.789142 + 15 1 0 -2.315625 -1.887247 1.432779 + 16 1 0 -0.017090 -1.903956 0.620107 + 17 8 0 -2.611915 2.357051 -1.163615 + 18 8 0 -1.142804 2.545906 0.480304 + 19 1 0 -0.465869 1.952265 0.859974 + 20 1 0 1.289820 0.985332 -1.206287 + 21 6 0 3.656509 -0.178307 -0.571163 + 22 1 0 4.358731 0.188248 0.181391 + 23 1 0 4.073996 -1.106744 -0.967023 + 24 1 0 3.623429 0.549661 -1.382300 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.084394 0.000000 + 3 C 2.094514 1.333415 0.000000 + 4 N 2.700238 2.432064 1.393495 0.000000 + 5 C 4.078271 3.690958 2.460150 1.464088 0.000000 + 6 C 4.672837 4.596769 3.597092 2.375578 1.537801 + 7 C 4.127231 4.369915 3.659399 2.339848 2.398588 + 8 C 2.607135 2.919979 2.467175 1.462892 2.409205 + 9 H 2.440062 2.991371 2.855616 2.109846 3.283917 + 10 H 4.379257 3.809478 2.587208 2.129495 1.090577 + 11 C 5.122654 4.652161 3.358680 2.476842 1.529092 + 12 H 5.724054 5.611681 4.528720 3.290351 2.192123 + 13 H 4.756538 4.703632 3.844548 2.870152 2.153371 + 14 H 4.654200 4.875686 4.108939 2.747324 2.784944 + 15 H 4.633782 5.049578 4.518459 3.297824 3.368374 + 16 H 2.373493 2.825787 2.689214 2.109734 2.968258 + 17 O 6.266604 5.749656 4.427780 3.606190 2.400789 + 18 O 4.977507 4.550811 3.399902 2.650966 2.421216 + 19 H 4.072116 3.724149 2.698297 1.987925 2.313284 + 20 H 3.061972 2.100250 1.086230 2.082344 2.608888 + 21 C 2.214391 1.496962 2.488955 3.807100 4.918312 + 22 H 2.591459 2.151515 3.201472 4.431055 5.657673 + 23 H 2.581857 2.150287 3.220612 4.467292 5.522237 + 24 H 3.101700 2.146322 2.619016 4.012039 4.887010 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.528136 0.000000 + 8 C 2.374583 1.521946 0.000000 + 9 H 3.345674 2.198563 1.090103 0.000000 + 10 H 2.186806 3.312768 3.181662 4.114702 0.000000 + 11 C 2.525875 3.242754 3.494117 4.100237 2.111624 + 12 H 1.087367 2.209855 3.355106 4.228376 2.746929 + 13 H 1.089780 2.158953 2.743378 3.805522 2.350729 + 14 H 2.165882 1.091813 2.157311 2.435617 3.834995 + 15 H 2.194641 1.087490 2.182969 2.708269 4.164065 + 16 H 2.790884 2.172313 1.097240 1.771115 3.454279 + 17 O 3.074546 4.061520 4.560596 5.232092 2.645116 + 18 O 3.430587 3.618818 3.627269 3.883911 3.141756 + 19 H 3.342116 3.235620 2.915395 3.037002 3.121395 + 20 H 4.000301 4.383465 3.405147 3.862296 2.410140 + 21 C 5.959467 5.854133 4.415195 4.434720 4.815968 + 22 H 6.707703 6.427024 4.950596 4.737014 5.683998 + 23 H 6.411031 6.326228 4.887372 4.970500 5.321855 + 24 H 6.106468 6.238072 4.915048 5.070253 4.613698 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.594351 0.000000 + 13 H 3.397430 1.766787 0.000000 + 14 H 3.105564 2.470917 3.054722 0.000000 + 15 H 4.270756 2.709249 2.446395 1.767906 0.000000 + 16 H 4.297940 3.845208 2.721442 3.058017 2.438028 + 17 O 1.201467 2.739139 3.847975 3.896219 4.984287 + 18 O 1.330084 3.606058 4.386982 3.197028 4.683542 + 19 H 1.862832 3.783764 4.236556 2.907868 4.300181 + 20 H 3.225894 4.794412 4.251635 4.767246 5.311837 + 21 C 5.765429 6.951467 5.988564 6.349912 6.527070 + 22 H 6.355851 7.687722 6.840865 6.799000 7.100752 + 23 H 6.541703 7.442135 6.263197 6.952991 6.869897 + 24 H 5.585056 7.020244 6.154947 6.702158 7.009676 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.298203 0.000000 + 18 O 4.592172 2.212787 0.000000 + 19 H 3.889650 2.977294 0.977138 0.000000 + 20 H 3.659468 4.136057 3.346287 2.878686 0.000000 + 21 C 4.229931 6.787648 5.617857 4.856077 2.712684 + 22 H 4.870071 7.423116 5.992895 5.181602 3.461100 + 23 H 4.459989 7.532458 6.530819 5.771120 3.490797 + 24 H 4.825271 6.495691 5.492837 4.870056 2.380446 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092619 0.000000 + 23 H 1.092244 1.754119 0.000000 + 24 H 1.090401 1.765337 1.766109 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.885211 0.991489 0.516508 + 2 6 0 -2.750888 0.018271 0.057471 + 3 6 0 -1.520187 -0.431962 -0.188820 + 4 7 0 -0.328066 0.221455 0.117324 + 5 6 0 0.865072 -0.078310 -0.676474 + 6 6 0 1.582300 1.273967 -0.824000 + 7 6 0 1.101804 2.051810 0.400453 + 8 6 0 -0.358633 1.634233 0.495709 + 9 1 0 -0.783343 1.755594 1.492313 + 10 1 0 0.614894 -0.505647 -1.648149 + 11 6 0 1.764816 -1.099600 0.020341 + 12 1 0 2.661906 1.159855 -0.885610 + 13 1 0 1.233691 1.760523 -1.734690 + 14 1 0 1.643916 1.730990 1.292217 + 15 1 0 1.220864 3.127518 0.294105 + 16 1 0 -0.977377 2.201810 -0.210653 + 17 8 0 2.753414 -1.549495 -0.493266 + 18 8 0 1.387647 -1.455403 1.245197 + 19 1 0 0.564808 -0.965253 1.438817 + 20 1 0 -1.377754 -1.410445 -0.638462 + 21 6 0 -3.985088 -0.772186 -0.247198 + 22 1 0 -4.557771 -0.982809 0.659161 + 23 1 0 -4.649727 -0.227271 -0.921231 + 24 1 0 -3.736095 -1.724692 -0.715929 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.7116691 0.7206935 0.5815594 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 641.0640800101 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 641.0631729201 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 641.0586551554 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18781 LenP2D= 39622. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.25D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-78940.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000196 0.000048 0.000115 Ang= 0.03 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9303363. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1729. + Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1272 220. + Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1748. + Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1743 1635. + Error on total polarization charges = 0.03624 + SCF Done: E(RM062X) = -517.877160497 A.U. after 7 cycles + NFock= 7 Conv=0.58D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.83 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18781 LenP2D= 39622. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000003627 -0.000001426 -0.000000360 + 2 6 -0.000018994 -0.000006995 0.000000458 + 3 6 -0.000003643 -0.000010438 0.000010505 + 4 7 -0.000008740 0.000018663 -0.000031513 + 5 6 0.000064588 0.000064792 -0.000015720 + 6 6 -0.000050860 -0.000037140 0.000020511 + 7 6 0.000007548 0.000033921 -0.000017027 + 8 6 0.000002542 -0.000055007 0.000027971 + 9 1 -0.000000604 0.000004549 -0.000002923 + 10 1 -0.000010664 -0.000014732 0.000010064 + 11 6 -0.000031052 -0.000069915 -0.000026117 + 12 1 0.000004669 0.000013140 0.000003877 + 13 1 0.000003547 0.000013666 -0.000001720 + 14 1 -0.000003127 -0.000002518 0.000003110 + 15 1 0.000009417 -0.000002355 0.000003521 + 16 1 -0.000004352 0.000010914 -0.000005400 + 17 8 0.000010415 0.000017344 0.000007643 + 18 8 0.000005406 0.000040723 0.000040281 + 19 1 0.000013192 -0.000009855 -0.000003888 + 20 1 0.000006948 0.000002763 -0.000001077 + 21 6 -0.000003142 0.000005557 -0.000008862 + 22 1 0.000003925 -0.000006050 -0.000005179 + 23 1 -0.000001486 -0.000003974 -0.000007870 + 24 1 0.000000837 -0.000005626 -0.000000282 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000069915 RMS 0.000021256 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000042957 RMS 0.000008056 + Search for a local minimum. + Step number 12 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 4 5 6 7 8 + 9 10 11 12 + DE= -2.86D-07 DEPred=-1.10D-07 R= 2.59D+00 + Trust test= 2.59D+00 RLast= 9.50D-03 DXMaxT set to 5.99D-01 + ITU= 0 0 0 1 1 1 0 1 -1 1 1 0 + Eigenvalues --- 0.00107 0.00471 0.00688 0.00786 0.00856 + Eigenvalues --- 0.01686 0.01717 0.02470 0.02700 0.02924 + Eigenvalues --- 0.03001 0.03584 0.04742 0.04757 0.05225 + Eigenvalues --- 0.05397 0.05535 0.05899 0.06229 0.06459 + Eigenvalues --- 0.06724 0.06773 0.07035 0.07215 0.07239 + Eigenvalues --- 0.08331 0.09263 0.10728 0.13756 0.15705 + Eigenvalues --- 0.15997 0.16015 0.16027 0.16099 0.17179 + Eigenvalues --- 0.18446 0.19920 0.21124 0.21545 0.22534 + Eigenvalues --- 0.25029 0.27238 0.27684 0.28584 0.29377 + Eigenvalues --- 0.31459 0.33042 0.33707 0.34057 0.34074 + Eigenvalues --- 0.34167 0.34217 0.34255 0.34322 0.34334 + Eigenvalues --- 0.34377 0.34413 0.34675 0.34828 0.35236 + Eigenvalues --- 0.35968 0.47493 0.49576 0.53915 0.58787 + Eigenvalues --- 0.99036 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 + RFO step: Lambda=-7.77982780D-08. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 8 + DidBck=F Rises=F RFO-DIIS coefs: 1.61797 -0.55653 -0.23487 0.17344 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00072624 RMS(Int)= 0.00000022 + Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000003 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04921 0.00000 0.00000 -0.00001 -0.00000 2.04920 + R2 2.51979 -0.00001 0.00001 -0.00001 -0.00000 2.51979 + R3 2.82885 0.00001 -0.00001 0.00002 0.00001 2.82886 + R4 2.63332 -0.00001 -0.00004 -0.00001 -0.00005 2.63327 + R5 2.05268 0.00000 0.00003 -0.00001 0.00002 2.05269 + R6 2.76673 -0.00001 -0.00010 0.00001 -0.00009 2.76663 + R7 2.76447 0.00002 -0.00003 0.00004 0.00001 2.76448 + R8 2.90602 0.00003 0.00022 0.00003 0.00025 2.90627 + R9 2.06089 -0.00001 0.00001 -0.00003 -0.00002 2.06087 + R10 2.88957 -0.00002 -0.00005 -0.00006 -0.00011 2.88945 + R11 2.88776 -0.00001 -0.00001 -0.00000 -0.00002 2.88774 + R12 2.05483 -0.00000 0.00001 -0.00001 -0.00000 2.05482 + R13 2.05939 -0.00001 -0.00002 -0.00000 -0.00002 2.05937 + R14 2.87606 -0.00000 -0.00002 -0.00001 -0.00004 2.87603 + R15 2.06323 -0.00000 -0.00001 0.00000 -0.00001 2.06322 + R16 2.05506 0.00000 0.00002 -0.00001 0.00001 2.05506 + R17 2.06000 -0.00000 0.00002 -0.00002 0.00000 2.06000 + R18 2.07348 -0.00001 -0.00000 -0.00001 -0.00002 2.07347 + R19 2.27044 -0.00000 0.00005 -0.00005 0.00001 2.27045 + R20 2.51350 0.00004 0.00008 0.00003 0.00011 2.51360 + R21 1.84652 0.00001 -0.00003 0.00003 0.00000 1.84653 + R22 2.06475 0.00000 0.00002 -0.00001 0.00001 2.06476 + R23 2.06404 0.00000 0.00000 0.00000 0.00000 2.06405 + R24 2.06056 -0.00000 -0.00001 -0.00000 -0.00001 2.06055 + A1 2.08927 0.00001 0.00003 0.00003 0.00006 2.08933 + A2 2.04646 0.00000 0.00006 -0.00003 0.00003 2.04650 + A3 2.14727 -0.00002 -0.00010 0.00000 -0.00009 2.14718 + A4 2.20270 0.00001 0.00006 -0.00001 0.00005 2.20276 + A5 2.09630 -0.00001 -0.00009 0.00001 -0.00008 2.09622 + A6 1.98358 0.00000 0.00002 -0.00000 0.00002 1.98360 + A7 2.07379 0.00000 0.00007 -0.00002 0.00004 2.07383 + A8 2.08494 -0.00001 0.00004 -0.00002 0.00003 2.08497 + A9 1.93371 0.00000 0.00004 0.00003 0.00008 1.93378 + A10 1.82560 0.00000 0.00000 -0.00002 -0.00001 1.82559 + A11 1.95665 0.00000 0.00014 -0.00000 0.00014 1.95679 + A12 1.94894 0.00001 0.00009 -0.00002 0.00007 1.94901 + A13 1.94560 -0.00000 -0.00020 -0.00001 -0.00021 1.94539 + A14 1.93543 -0.00002 -0.00013 -0.00004 -0.00017 1.93526 + A15 1.85385 0.00001 0.00008 0.00008 0.00016 1.85401 + A16 1.79680 -0.00001 0.00007 -0.00002 0.00005 1.79685 + A17 1.95651 -0.00000 -0.00004 -0.00003 -0.00007 1.95644 + A18 1.90031 -0.00000 -0.00005 -0.00005 -0.00010 1.90021 + A19 1.99435 0.00001 -0.00004 0.00004 -0.00001 1.99435 + A20 1.91957 0.00000 0.00002 0.00005 0.00007 1.91965 + A21 1.89348 0.00000 0.00003 0.00001 0.00004 1.89352 + A22 1.78464 0.00001 0.00004 0.00005 0.00008 1.78472 + A23 1.92705 -0.00000 -0.00001 0.00005 0.00004 1.92709 + A24 1.97221 -0.00000 0.00002 -0.00003 -0.00002 1.97219 + A25 1.92273 0.00000 -0.00001 0.00003 0.00002 1.92275 + A26 1.96338 -0.00001 -0.00006 -0.00005 -0.00011 1.96327 + A27 1.89249 0.00000 0.00002 -0.00003 -0.00001 1.89248 + A28 1.80157 -0.00001 -0.00004 -0.00006 -0.00010 1.80147 + A29 1.93064 -0.00000 -0.00002 -0.00003 -0.00005 1.93059 + A30 1.92285 0.00000 0.00007 -0.00006 0.00002 1.92287 + A31 1.98290 0.00000 -0.00006 0.00006 0.00000 1.98290 + A32 1.93789 0.00001 0.00005 0.00001 0.00006 1.93795 + A33 1.88731 0.00000 -0.00000 0.00007 0.00006 1.88737 + A34 2.14059 0.00002 0.00008 0.00000 0.00008 2.14067 + A35 2.01691 -0.00000 0.00000 -0.00002 -0.00002 2.01690 + A36 2.12565 -0.00001 -0.00008 0.00001 -0.00007 2.12559 + A37 1.86197 -0.00002 -0.00001 -0.00003 -0.00003 1.86194 + A38 1.94453 0.00000 0.00006 -0.00002 0.00004 1.94457 + A39 1.94320 0.00000 0.00000 0.00001 0.00001 1.94321 + A40 1.93958 0.00000 0.00000 -0.00000 -0.00000 1.93958 + A41 1.86412 -0.00000 -0.00001 -0.00000 -0.00001 1.86411 + A42 1.88377 -0.00000 -0.00003 0.00001 -0.00002 1.88375 + A43 1.88544 -0.00000 -0.00002 0.00000 -0.00002 1.88542 + D1 0.02834 -0.00000 0.00003 0.00001 0.00004 0.02838 + D2 3.12994 -0.00000 -0.00000 0.00000 0.00000 3.12994 + D3 -3.09222 -0.00000 0.00014 -0.00004 0.00010 -3.09211 + D4 0.00939 -0.00000 0.00011 -0.00005 0.00006 0.00945 + D5 -1.05215 0.00000 -0.00048 0.00022 -0.00026 -1.05240 + D6 1.02687 0.00000 -0.00046 0.00022 -0.00024 1.02664 + D7 3.12957 0.00000 -0.00048 0.00022 -0.00026 3.12931 + D8 2.06889 0.00000 -0.00059 0.00027 -0.00032 2.06857 + D9 -2.13528 0.00000 -0.00056 0.00026 -0.00030 -2.13557 + D10 -0.03258 -0.00000 -0.00059 0.00027 -0.00032 -0.03290 + D11 -2.69197 -0.00000 0.00022 -0.00006 0.00016 -2.69181 + D12 -0.23272 0.00000 0.00048 -0.00006 0.00042 -0.23230 + D13 0.48738 -0.00000 0.00025 -0.00005 0.00020 0.48758 + D14 2.94664 0.00000 0.00051 -0.00005 0.00046 2.94710 + D15 2.47959 0.00000 0.00101 0.00005 0.00106 2.48064 + D16 0.36880 0.00001 0.00116 0.00007 0.00124 0.37004 + D17 -1.70921 -0.00001 0.00090 -0.00002 0.00089 -1.70833 + D18 -0.03425 0.00000 0.00077 0.00007 0.00084 -0.03341 + D19 -2.14504 0.00001 0.00093 0.00009 0.00102 -2.14402 + D20 2.06014 -0.00001 0.00067 0.00000 0.00067 2.06081 + D21 -2.90157 -0.00001 -0.00082 -0.00004 -0.00085 -2.90242 + D22 1.25459 -0.00000 -0.00071 -0.00006 -0.00077 1.25381 + D23 -0.83116 -0.00000 -0.00074 -0.00009 -0.00083 -0.83199 + D24 -0.39227 -0.00000 -0.00057 -0.00006 -0.00063 -0.39290 + D25 -2.51930 0.00000 -0.00047 -0.00008 -0.00054 -2.51985 + D26 1.67814 0.00000 -0.00050 -0.00011 -0.00060 1.67753 + D27 0.44470 -0.00000 -0.00065 -0.00005 -0.00070 0.44400 + D28 2.59612 -0.00000 -0.00068 -0.00004 -0.00072 2.59540 + D29 -1.59200 -0.00000 -0.00069 -0.00008 -0.00077 -1.59277 + D30 2.56280 -0.00000 -0.00059 -0.00007 -0.00065 2.56215 + D31 -1.56897 -0.00000 -0.00061 -0.00005 -0.00067 -1.56964 + D32 0.52609 -0.00000 -0.00063 -0.00009 -0.00072 0.52537 + D33 -1.65870 -0.00000 -0.00069 0.00000 -0.00069 -1.65940 + D34 0.49271 -0.00000 -0.00072 0.00002 -0.00070 0.49200 + D35 2.58777 -0.00000 -0.00074 -0.00002 -0.00076 2.58701 + D36 3.05848 0.00000 -0.00119 0.00011 -0.00107 3.05741 + D37 -0.09133 0.00001 -0.00106 -0.00007 -0.00113 -0.09246 + D38 -1.19615 -0.00000 -0.00121 0.00006 -0.00115 -1.19730 + D39 1.93722 0.00000 -0.00108 -0.00012 -0.00120 1.93602 + D40 0.92046 -0.00001 -0.00147 0.00007 -0.00140 0.91906 + D41 -2.22935 -0.00001 -0.00134 -0.00011 -0.00145 -2.23080 + D42 -0.67692 -0.00000 0.00032 -0.00001 0.00031 -0.67661 + D43 1.36872 0.00000 0.00033 0.00007 0.00039 1.36911 + D44 -2.79162 0.00001 0.00036 0.00004 0.00040 -2.79122 + D45 -2.80293 0.00000 0.00035 0.00002 0.00037 -2.80256 + D46 -0.75729 0.00001 0.00035 0.00010 0.00045 -0.75684 + D47 1.36556 0.00001 0.00038 0.00007 0.00045 1.36601 + D48 1.34603 -0.00001 0.00031 -0.00005 0.00026 1.34629 + D49 -2.89151 -0.00000 0.00032 0.00003 0.00034 -2.89117 + D50 -0.76866 -0.00000 0.00035 -0.00000 0.00035 -0.76831 + D51 0.65586 0.00000 0.00013 0.00004 0.00017 0.65603 + D52 2.74734 -0.00000 0.00005 -0.00000 0.00005 2.74739 + D53 -1.40406 0.00001 0.00005 0.00013 0.00018 -1.40388 + D54 -1.39287 -0.00000 0.00013 -0.00005 0.00008 -1.39280 + D55 0.69861 -0.00001 0.00005 -0.00010 -0.00005 0.69856 + D56 2.83040 0.00000 0.00004 0.00004 0.00008 2.83048 + D57 2.77663 0.00000 0.00015 -0.00000 0.00015 2.77678 + D58 -1.41507 -0.00000 0.00007 -0.00004 0.00003 -1.41505 + D59 0.71672 0.00001 0.00006 0.00009 0.00016 0.71687 + D60 0.01150 0.00001 0.00049 0.00014 0.00063 0.01213 + D61 -3.13823 0.00001 0.00061 -0.00004 0.00057 -3.13766 + Item Value Threshold Converged? + Maximum Force 0.000043 0.000450 YES + RMS Force 0.000008 0.000300 YES + Maximum Displacement 0.003026 0.001800 NO + RMS Displacement 0.000726 0.001200 YES + Predicted change in Energy=-3.834556D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.212396 -1.115505 0.821414 + 2 6 0 2.295642 -0.398370 0.012282 + 3 6 0 1.211863 0.258027 -0.403116 + 4 7 0 -0.071851 0.146343 0.127318 + 5 6 0 -1.218813 0.450090 -0.730371 + 6 6 0 -2.284779 -0.584846 -0.333060 + 7 6 0 -1.901400 -0.937154 1.103628 + 8 6 0 -0.381074 -0.957030 1.036724 + 9 1 0 0.100514 -0.804666 2.002739 + 10 1 0 -0.969429 0.379530 -1.789692 + 11 6 0 -1.730565 1.873326 -0.505766 + 12 1 0 -3.294042 -0.195581 -0.443633 + 13 1 0 -2.180494 -1.461432 -0.972058 + 14 1 0 -2.237793 -0.157285 1.789698 + 15 1 0 -2.315695 -1.887106 1.433160 + 16 1 0 -0.017543 -1.904477 0.619466 + 17 8 0 -2.610525 2.357401 -1.165216 + 18 8 0 -1.142925 2.545583 0.480147 + 19 1 0 -0.466276 1.951812 0.860125 + 20 1 0 1.289913 0.985702 -1.205808 + 21 6 0 3.656550 -0.177787 -0.570973 + 22 1 0 4.358577 0.188795 0.181757 + 23 1 0 4.074408 -1.105966 -0.967054 + 24 1 0 3.623341 0.550395 -1.381908 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.084393 0.000000 + 3 C 2.094548 1.333413 0.000000 + 4 N 2.700335 2.432071 1.393468 0.000000 + 5 C 4.078273 3.690909 2.460115 1.464040 0.000000 + 6 C 4.673221 4.597206 3.597479 2.375634 1.537931 + 7 C 4.127320 4.369953 3.659391 2.339743 2.398733 + 8 C 2.607213 2.919999 2.467175 1.462898 2.409235 + 9 H 2.439712 2.990917 2.855268 2.109818 3.284041 + 10 H 4.379157 3.809584 2.587545 2.129542 1.090566 + 11 C 5.122642 4.651809 3.358215 2.476813 1.529032 + 12 H 5.724287 5.611912 4.528861 3.290200 2.192187 + 13 H 4.757488 4.704766 3.845559 2.870530 2.153407 + 14 H 4.654024 4.875384 4.108655 2.747181 2.785313 + 15 H 4.633919 5.049719 4.518536 3.297722 3.368456 + 16 H 2.374002 2.826280 2.689524 2.109744 2.968012 + 17 O 6.266445 5.749022 4.427055 3.606146 2.400789 + 18 O 4.977771 4.550770 3.399720 2.651046 2.421199 + 19 H 4.072494 3.724296 2.698302 1.988038 2.313257 + 20 H 3.061972 2.100212 1.086239 2.082342 2.608951 + 21 C 2.214416 1.496968 2.488896 3.807052 4.918211 + 22 H 2.591612 2.151554 3.201356 4.430966 5.657520 + 23 H 2.581821 2.150302 3.220663 4.467369 5.522274 + 24 H 3.101711 2.146323 2.618919 4.011915 4.886820 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.528127 0.000000 + 8 C 2.374642 1.521927 0.000000 + 9 H 3.345729 2.198548 1.090104 0.000000 + 10 H 2.186766 3.312631 3.181380 4.114563 0.000000 + 11 C 2.525785 3.243166 3.494469 4.100865 2.111687 + 12 H 1.087366 2.209841 3.355092 4.228325 2.747081 + 13 H 1.089769 2.158989 2.743636 3.805753 2.350393 + 14 H 2.165899 1.091810 2.157306 2.435604 3.835225 + 15 H 2.194623 1.087493 2.182879 2.708165 4.163753 + 16 H 2.790895 2.172337 1.097231 1.771149 3.453523 + 17 O 3.074964 4.062585 4.561188 5.233004 2.644833 + 18 O 3.429974 3.618490 3.627464 3.884404 3.142301 + 19 H 3.341449 3.234965 2.915443 3.037266 3.121981 + 20 H 4.000841 4.383531 3.405195 3.861976 2.411014 + 21 C 5.960008 5.854207 4.415237 4.434227 4.816177 + 22 H 6.708036 6.426891 4.950573 4.736459 5.684245 + 23 H 6.411925 6.326650 4.887600 4.970140 5.322004 + 24 H 6.106942 6.238065 4.915023 5.069747 4.614002 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.593973 0.000000 + 13 H 3.397128 1.766806 0.000000 + 14 H 3.106416 2.470809 3.054731 0.000000 + 15 H 4.271142 2.709386 2.446334 1.767899 0.000000 + 16 H 4.297952 3.845251 2.721690 3.058045 2.438012 + 17 O 1.201470 2.739633 3.847820 3.897959 4.985410 + 18 O 1.330141 3.604810 4.386527 3.196741 4.683199 + 19 H 1.862860 3.782505 4.236234 2.907004 4.299536 + 20 H 3.225093 4.794683 4.252861 4.766989 5.312022 + 21 C 5.764749 6.951781 5.989967 6.349525 6.527329 + 22 H 6.355154 7.687746 6.842075 6.798334 7.100794 + 23 H 6.541153 7.442905 6.264997 6.952953 6.870562 + 24 H 5.584092 7.020472 6.156292 6.701700 7.009861 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.298325 0.000000 + 18 O 4.592269 2.212799 0.000000 + 19 H 3.889761 2.977300 0.977140 0.000000 + 20 H 3.659809 4.134806 3.345800 2.878480 0.000000 + 21 C 4.230551 6.786496 5.617523 4.856019 2.712507 + 22 H 4.870709 7.421965 5.992497 5.181468 3.460795 + 23 H 4.460799 7.531435 6.530602 5.771169 3.490772 + 24 H 4.825757 6.494098 5.492296 4.869871 2.380208 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092624 0.000000 + 23 H 1.092246 1.754116 0.000000 + 24 H 1.090397 1.765326 1.766096 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.885352 0.992057 0.515379 + 2 6 0 -2.750828 0.018468 0.057191 + 3 6 0 -1.520062 -0.431852 -0.188610 + 4 7 0 -0.328017 0.221858 0.117081 + 5 6 0 0.865138 -0.078304 -0.676454 + 6 6 0 1.583080 1.273788 -0.823551 + 7 6 0 1.101875 2.052040 0.400352 + 8 6 0 -0.358694 1.634814 0.494817 + 9 1 0 -0.784016 1.756604 1.491108 + 10 1 0 0.615147 -0.505180 -1.648367 + 11 6 0 1.764389 -1.099917 0.020390 + 12 1 0 2.662687 1.159173 -0.884191 + 13 1 0 1.235441 1.760242 -1.734654 + 14 1 0 1.643354 1.731460 1.292583 + 15 1 0 1.221117 3.127705 0.293742 + 16 1 0 -0.976898 2.202148 -0.212198 + 17 8 0 2.752346 -1.550969 -0.493443 + 18 8 0 1.387612 -1.454691 1.245727 + 19 1 0 0.564993 -0.964145 1.439285 + 20 1 0 -1.377573 -1.410726 -0.637406 + 21 6 0 -3.984846 -0.772513 -0.246884 + 22 1 0 -4.557448 -0.982719 0.659629 + 23 1 0 -4.649671 -0.228227 -0.921244 + 24 1 0 -3.735631 -1.725255 -0.715009 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.7111853 0.7208133 0.5815726 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 641.0627225998 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 641.0618155084 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 641.0572975533 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18781 LenP2D= 39622. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.25D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-78940.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 0.000131 0.000017 0.000047 Ang= 0.02 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9335088. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1758. + Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1729 1400. + Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1763. + Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1508 897. + Error on total polarization charges = 0.03624 + SCF Done: E(RM062X) = -517.877160603 A.U. after 7 cycles + NFock= 7 Conv=0.31D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.84 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18781 LenP2D= 39622. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000001883 -0.000002041 -0.000000984 + 2 6 -0.000011264 -0.000000384 -0.000000900 + 3 6 0.000001254 -0.000003212 -0.000002941 + 4 7 -0.000001038 0.000008640 -0.000008036 + 5 6 0.000012493 0.000022371 -0.000007413 + 6 6 -0.000011637 -0.000010705 0.000011786 + 7 6 0.000001858 0.000008536 -0.000005400 + 8 6 -0.000002597 -0.000020432 0.000011358 + 9 1 -0.000000186 0.000001445 -0.000004774 + 10 1 -0.000001297 -0.000001267 0.000006639 + 11 6 -0.000006019 -0.000007474 -0.000017893 + 12 1 0.000001503 0.000006276 0.000003141 + 13 1 -0.000002065 0.000006606 0.000001566 + 14 1 0.000000006 -0.000001568 0.000001972 + 15 1 0.000000015 0.000000112 0.000002264 + 16 1 -0.000003287 0.000003471 -0.000003568 + 17 8 0.000012189 -0.000001618 0.000016806 + 18 8 0.000000496 0.000014274 0.000014553 + 19 1 0.000006423 -0.000005314 0.000001464 + 20 1 0.000001291 -0.000000772 -0.000000686 + 21 6 0.000003107 -0.000002054 -0.000006311 + 22 1 0.000000204 -0.000007950 -0.000004422 + 23 1 -0.000002712 -0.000003627 -0.000007167 + 24 1 -0.000000620 -0.000003314 -0.000001054 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000022371 RMS 0.000007298 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000016570 RMS 0.000003065 + Search for a local minimum. + Step number 13 out of a maximum of 144 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 4 5 6 7 8 + 9 10 11 12 13 + DE= -1.06D-07 DEPred=-3.83D-08 R= 2.77D+00 + Trust test= 2.77D+00 RLast= 5.08D-03 DXMaxT set to 5.99D-01 + ITU= 0 0 0 0 1 1 1 0 1 -1 1 1 0 + Eigenvalues --- 0.00104 0.00467 0.00679 0.00765 0.00858 + Eigenvalues --- 0.01692 0.01716 0.02473 0.02689 0.02911 + Eigenvalues --- 0.02999 0.03538 0.04744 0.04799 0.05233 + Eigenvalues --- 0.05388 0.05437 0.05709 0.06270 0.06445 + Eigenvalues --- 0.06573 0.06768 0.06887 0.07215 0.07238 + Eigenvalues --- 0.08329 0.09248 0.10652 0.13702 0.15692 + Eigenvalues --- 0.15855 0.16003 0.16028 0.16108 0.16807 + Eigenvalues --- 0.18473 0.19925 0.20838 0.21600 0.22600 + Eigenvalues --- 0.24756 0.26944 0.27739 0.28273 0.29346 + Eigenvalues --- 0.31417 0.32951 0.33149 0.34043 0.34076 + Eigenvalues --- 0.34154 0.34217 0.34265 0.34323 0.34336 + Eigenvalues --- 0.34389 0.34431 0.34565 0.34694 0.35222 + Eigenvalues --- 0.35579 0.47538 0.48988 0.52879 0.58470 + Eigenvalues --- 0.99775 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 + RFO step: Lambda=-4.14299936D-09. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + DIIS inversion failure, remove point 3. + RFO-DIIS uses 2 points instead of 9 + DidBck=F Rises=F RFO-DIIS coefs: 1.13319 -0.13319 0.00000 0.00000 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00011017 RMS(Int)= 0.00000001 + Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04920 0.00000 -0.00000 0.00000 0.00000 2.04921 + R2 2.51979 -0.00001 -0.00000 -0.00001 -0.00001 2.51978 + R3 2.82886 0.00000 0.00000 0.00001 0.00001 2.82887 + R4 2.63327 -0.00000 -0.00001 0.00000 -0.00001 2.63327 + R5 2.05269 0.00000 0.00000 0.00000 0.00000 2.05270 + R6 2.76663 -0.00001 -0.00001 -0.00001 -0.00003 2.76661 + R7 2.76448 0.00001 0.00000 0.00004 0.00004 2.76452 + R8 2.90627 0.00001 0.00003 0.00005 0.00008 2.90635 + R9 2.06087 -0.00000 -0.00000 -0.00001 -0.00002 2.06086 + R10 2.88945 -0.00001 -0.00002 -0.00002 -0.00004 2.88941 + R11 2.88774 -0.00000 -0.00000 -0.00002 -0.00002 2.88772 + R12 2.05482 -0.00000 -0.00000 -0.00000 -0.00000 2.05482 + R13 2.05937 -0.00000 -0.00000 -0.00001 -0.00001 2.05936 + R14 2.87603 -0.00000 -0.00000 -0.00001 -0.00001 2.87601 + R15 2.06322 -0.00000 -0.00000 -0.00000 -0.00000 2.06322 + R16 2.05506 0.00000 0.00000 0.00001 0.00001 2.05507 + R17 2.06000 -0.00000 0.00000 -0.00001 -0.00001 2.05999 + R18 2.07347 -0.00000 -0.00000 -0.00001 -0.00001 2.07345 + R19 2.27045 -0.00002 0.00000 -0.00001 -0.00001 2.27044 + R20 2.51360 0.00001 0.00001 0.00002 0.00004 2.51364 + R21 1.84653 0.00000 0.00000 0.00001 0.00001 1.84654 + R22 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 + R23 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 + R24 2.06055 -0.00000 -0.00000 -0.00000 -0.00001 2.06055 + A1 2.08933 0.00000 0.00001 0.00002 0.00003 2.08935 + A2 2.04650 -0.00000 0.00000 -0.00001 -0.00001 2.04649 + A3 2.14718 -0.00000 -0.00001 -0.00001 -0.00002 2.14716 + A4 2.20276 -0.00000 0.00001 -0.00000 0.00001 2.20276 + A5 2.09622 -0.00000 -0.00001 -0.00001 -0.00002 2.09620 + A6 1.98360 0.00000 0.00000 0.00001 0.00001 1.98361 + A7 2.07383 -0.00000 0.00001 -0.00001 0.00000 2.07383 + A8 2.08497 0.00000 0.00000 -0.00001 -0.00000 2.08497 + A9 1.93378 -0.00000 0.00001 -0.00000 0.00001 1.93379 + A10 1.82559 -0.00000 -0.00000 -0.00001 -0.00001 1.82558 + A11 1.95679 -0.00000 0.00002 -0.00001 0.00001 1.95680 + A12 1.94901 0.00000 0.00001 0.00000 0.00001 1.94903 + A13 1.94539 0.00000 -0.00003 -0.00001 -0.00004 1.94536 + A14 1.93526 -0.00000 -0.00002 -0.00003 -0.00005 1.93521 + A15 1.85401 0.00000 0.00002 0.00004 0.00007 1.85408 + A16 1.79685 0.00000 0.00001 0.00001 0.00002 1.79687 + A17 1.95644 -0.00000 -0.00001 -0.00002 -0.00003 1.95642 + A18 1.90021 -0.00000 -0.00001 -0.00002 -0.00003 1.90018 + A19 1.99435 0.00000 -0.00000 0.00001 0.00001 1.99435 + A20 1.91965 0.00000 0.00001 0.00000 0.00001 1.91966 + A21 1.89352 0.00000 0.00001 0.00001 0.00002 1.89354 + A22 1.78472 -0.00000 0.00001 0.00000 0.00001 1.78474 + A23 1.92709 0.00000 0.00001 0.00000 0.00001 1.92710 + A24 1.97219 0.00000 -0.00000 0.00001 0.00001 1.97220 + A25 1.92275 0.00000 0.00000 0.00002 0.00002 1.92277 + A26 1.96327 -0.00000 -0.00001 -0.00002 -0.00003 1.96324 + A27 1.89248 -0.00000 -0.00000 -0.00002 -0.00002 1.89246 + A28 1.80147 0.00000 -0.00001 0.00001 -0.00001 1.80146 + A29 1.93059 -0.00000 -0.00001 -0.00003 -0.00003 1.93056 + A30 1.92287 -0.00000 0.00000 -0.00002 -0.00002 1.92285 + A31 1.98290 0.00000 0.00000 0.00000 0.00000 1.98290 + A32 1.93795 0.00000 0.00001 0.00001 0.00002 1.93797 + A33 1.88737 0.00000 0.00001 0.00003 0.00004 1.88741 + A34 2.14067 0.00000 0.00001 0.00001 0.00002 2.14069 + A35 2.01690 0.00000 -0.00000 0.00000 0.00000 2.01690 + A36 2.12559 -0.00000 -0.00001 -0.00001 -0.00002 2.12557 + A37 1.86194 -0.00001 -0.00000 -0.00004 -0.00004 1.86190 + A38 1.94457 -0.00000 0.00001 -0.00000 0.00000 1.94458 + A39 1.94321 0.00000 0.00000 0.00000 0.00000 1.94322 + A40 1.93958 -0.00000 -0.00000 -0.00000 -0.00000 1.93958 + A41 1.86411 -0.00000 -0.00000 -0.00000 -0.00000 1.86411 + A42 1.88375 0.00000 -0.00000 0.00001 0.00000 1.88375 + A43 1.88542 -0.00000 -0.00000 -0.00000 -0.00001 1.88542 + D1 0.02838 -0.00000 0.00001 -0.00002 -0.00002 0.02836 + D2 3.12994 -0.00000 0.00000 -0.00001 -0.00001 3.12992 + D3 -3.09211 -0.00000 0.00001 -0.00004 -0.00003 -3.09214 + D4 0.00945 -0.00000 0.00001 -0.00003 -0.00003 0.00942 + D5 -1.05240 0.00000 -0.00003 0.00025 0.00021 -1.05219 + D6 1.02664 0.00000 -0.00003 0.00025 0.00021 1.02685 + D7 3.12931 0.00000 -0.00003 0.00024 0.00021 3.12952 + D8 2.06857 0.00000 -0.00004 0.00027 0.00022 2.06880 + D9 -2.13557 0.00000 -0.00004 0.00027 0.00023 -2.13535 + D10 -0.03290 0.00000 -0.00004 0.00026 0.00022 -0.03268 + D11 -2.69181 -0.00000 0.00002 -0.00004 -0.00001 -2.69183 + D12 -0.23230 -0.00000 0.00006 -0.00006 -0.00000 -0.23230 + D13 0.48758 -0.00000 0.00003 -0.00005 -0.00002 0.48757 + D14 2.94710 -0.00000 0.00006 -0.00007 -0.00001 2.94709 + D15 2.48064 0.00000 0.00014 -0.00001 0.00013 2.48077 + D16 0.37004 0.00000 0.00016 0.00001 0.00017 0.37021 + D17 -1.70833 -0.00000 0.00012 -0.00004 0.00007 -1.70825 + D18 -0.03341 0.00000 0.00011 0.00001 0.00012 -0.03328 + D19 -2.14402 0.00000 0.00014 0.00003 0.00017 -2.14385 + D20 2.06081 -0.00000 0.00009 -0.00002 0.00007 2.06087 + D21 -2.90242 0.00000 -0.00011 0.00002 -0.00009 -2.90251 + D22 1.25381 0.00000 -0.00010 0.00003 -0.00007 1.25374 + D23 -0.83199 0.00000 -0.00011 0.00002 -0.00009 -0.83208 + D24 -0.39290 -0.00000 -0.00008 0.00000 -0.00008 -0.39298 + D25 -2.51985 -0.00000 -0.00007 0.00001 -0.00006 -2.51991 + D26 1.67753 -0.00000 -0.00008 0.00000 -0.00008 1.67746 + D27 0.44400 -0.00000 -0.00009 -0.00001 -0.00011 0.44389 + D28 2.59540 0.00000 -0.00010 -0.00001 -0.00010 2.59530 + D29 -1.59277 -0.00000 -0.00010 -0.00001 -0.00012 -1.59289 + D30 2.56215 -0.00000 -0.00009 -0.00004 -0.00012 2.56203 + D31 -1.56964 -0.00000 -0.00009 -0.00003 -0.00012 -1.56976 + D32 0.52537 -0.00000 -0.00010 -0.00004 -0.00013 0.52524 + D33 -1.65940 0.00000 -0.00009 -0.00000 -0.00009 -1.65949 + D34 0.49200 0.00000 -0.00009 0.00000 -0.00009 0.49191 + D35 2.58701 0.00000 -0.00010 -0.00000 -0.00010 2.58691 + D36 3.05741 0.00000 -0.00014 0.00001 -0.00014 3.05727 + D37 -0.09246 -0.00000 -0.00015 -0.00006 -0.00021 -0.09267 + D38 -1.19730 0.00000 -0.00015 -0.00001 -0.00017 -1.19747 + D39 1.93602 -0.00000 -0.00016 -0.00008 -0.00024 1.93578 + D40 0.91906 0.00000 -0.00019 -0.00001 -0.00020 0.91887 + D41 -2.23080 -0.00000 -0.00019 -0.00008 -0.00027 -2.23107 + D42 -0.67661 -0.00000 0.00004 0.00001 0.00006 -0.67656 + D43 1.36911 0.00000 0.00005 0.00004 0.00009 1.36920 + D44 -2.79122 0.00000 0.00005 0.00003 0.00008 -2.79114 + D45 -2.80256 0.00000 0.00005 0.00002 0.00007 -2.80249 + D46 -0.75684 0.00000 0.00006 0.00005 0.00011 -0.75673 + D47 1.36601 0.00000 0.00006 0.00004 0.00010 1.36611 + D48 1.34629 -0.00000 0.00003 0.00000 0.00004 1.34633 + D49 -2.89117 0.00000 0.00005 0.00003 0.00007 -2.89110 + D50 -0.76831 -0.00000 0.00005 0.00002 0.00006 -0.76825 + D51 0.65603 0.00000 0.00002 -0.00001 0.00002 0.65605 + D52 2.74739 -0.00000 0.00001 -0.00004 -0.00003 2.74736 + D53 -1.40388 0.00000 0.00002 0.00001 0.00003 -1.40384 + D54 -1.39280 0.00000 0.00001 -0.00002 -0.00001 -1.39281 + D55 0.69856 -0.00000 -0.00001 -0.00005 -0.00006 0.69850 + D56 2.83048 0.00000 0.00001 -0.00001 0.00001 2.83049 + D57 2.77678 0.00000 0.00002 -0.00000 0.00002 2.77680 + D58 -1.41505 -0.00000 0.00000 -0.00003 -0.00003 -1.41508 + D59 0.71687 0.00000 0.00002 0.00001 0.00003 0.71691 + D60 0.01213 0.00000 0.00008 0.00008 0.00016 0.01229 + D61 -3.13766 -0.00000 0.00008 0.00001 0.00009 -3.13757 + Item Value Threshold Converged? + Maximum Force 0.000017 0.000450 YES + RMS Force 0.000003 0.000300 YES + Maximum Displacement 0.000435 0.001800 YES + RMS Displacement 0.000110 0.001200 YES + Predicted change in Energy=-4.671764D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! + ! R2 R(2,3) 1.3334 -DE/DX = 0.0 ! + ! R3 R(2,21) 1.497 -DE/DX = 0.0 ! + ! R4 R(3,4) 1.3935 -DE/DX = 0.0 ! + ! R5 R(3,20) 1.0862 -DE/DX = 0.0 ! + ! R6 R(4,5) 1.464 -DE/DX = 0.0 ! + ! R7 R(4,8) 1.4629 -DE/DX = 0.0 ! + ! R8 R(5,6) 1.5379 -DE/DX = 0.0 ! + ! R9 R(5,10) 1.0906 -DE/DX = 0.0 ! + ! R10 R(5,11) 1.529 -DE/DX = 0.0 ! + ! R11 R(6,7) 1.5281 -DE/DX = 0.0 ! + ! R12 R(6,12) 1.0874 -DE/DX = 0.0 ! + ! R13 R(6,13) 1.0898 -DE/DX = 0.0 ! + ! R14 R(7,8) 1.5219 -DE/DX = 0.0 ! + ! R15 R(7,14) 1.0918 -DE/DX = 0.0 ! + ! R16 R(7,15) 1.0875 -DE/DX = 0.0 ! + ! R17 R(8,9) 1.0901 -DE/DX = 0.0 ! + ! R18 R(8,16) 1.0972 -DE/DX = 0.0 ! + ! R19 R(11,17) 1.2015 -DE/DX = 0.0 ! + ! R20 R(11,18) 1.3301 -DE/DX = 0.0 ! + ! R21 R(18,19) 0.9771 -DE/DX = 0.0 ! + ! R22 R(21,22) 1.0926 -DE/DX = 0.0 ! + ! R23 R(21,23) 1.0922 -DE/DX = 0.0 ! + ! R24 R(21,24) 1.0904 -DE/DX = 0.0 ! + ! A1 A(1,2,3) 119.7096 -DE/DX = 0.0 ! + ! A2 A(1,2,21) 117.2556 -DE/DX = 0.0 ! + ! A3 A(3,2,21) 123.0243 -DE/DX = 0.0 ! + ! A4 A(2,3,4) 126.2086 -DE/DX = 0.0 ! + ! A5 A(2,3,20) 120.1046 -DE/DX = 0.0 ! + ! A6 A(4,3,20) 113.6518 -DE/DX = 0.0 ! + ! A7 A(3,4,5) 118.8217 -DE/DX = 0.0 ! + ! A8 A(3,4,8) 119.4599 -DE/DX = 0.0 ! + ! A9 A(5,4,8) 110.7977 -DE/DX = 0.0 ! + ! A10 A(4,5,6) 104.5984 -DE/DX = 0.0 ! + ! A11 A(4,5,10) 112.1159 -DE/DX = 0.0 ! + ! A12 A(4,5,11) 111.6703 -DE/DX = 0.0 ! + ! A13 A(6,5,10) 111.4628 -DE/DX = 0.0 ! + ! A14 A(6,5,11) 110.8823 -DE/DX = 0.0 ! + ! A15 A(10,5,11) 106.227 -DE/DX = 0.0 ! + ! A16 A(5,6,7) 102.9521 -DE/DX = 0.0 ! + ! A17 A(5,6,12) 112.0958 -DE/DX = 0.0 ! + ! A18 A(5,6,13) 108.8741 -DE/DX = 0.0 ! + ! A19 A(7,6,12) 114.2676 -DE/DX = 0.0 ! + ! A20 A(7,6,13) 109.9877 -DE/DX = 0.0 ! + ! A21 A(12,6,13) 108.4909 -DE/DX = 0.0 ! + ! A22 A(6,7,8) 102.2571 -DE/DX = 0.0 ! + ! A23 A(6,7,14) 110.414 -DE/DX = 0.0 ! + ! A24 A(6,7,15) 112.9982 -DE/DX = 0.0 ! + ! A25 A(8,7,14) 110.1655 -DE/DX = 0.0 ! + ! A26 A(8,7,15) 112.4871 -DE/DX = 0.0 ! + ! A27 A(14,7,15) 108.431 -DE/DX = 0.0 ! + ! A28 A(4,8,7) 103.2166 -DE/DX = 0.0 ! + ! A29 A(4,8,9) 110.6147 -DE/DX = 0.0 ! + ! A30 A(4,8,16) 110.1721 -DE/DX = 0.0 ! + ! A31 A(7,8,9) 113.6117 -DE/DX = 0.0 ! + ! A32 A(7,8,16) 111.0365 -DE/DX = 0.0 ! + ! A33 A(9,8,16) 108.1385 -DE/DX = 0.0 ! + ! A34 A(5,11,17) 122.6515 -DE/DX = 0.0 ! + ! A35 A(5,11,18) 115.5596 -DE/DX = 0.0 ! + ! A36 A(17,11,18) 121.7872 -DE/DX = 0.0 ! + ! A37 A(11,18,19) 106.6812 -DE/DX = 0.0 ! + ! A38 A(2,21,22) 111.4159 -DE/DX = 0.0 ! + ! A39 A(2,21,23) 111.3378 -DE/DX = 0.0 ! + ! A40 A(2,21,24) 111.1298 -DE/DX = 0.0 ! + ! A41 A(22,21,23) 106.8057 -DE/DX = 0.0 ! + ! A42 A(22,21,24) 107.9307 -DE/DX = 0.0 ! + ! A43 A(23,21,24) 108.0268 -DE/DX = 0.0 ! + ! D1 D(1,2,3,4) 1.6258 -DE/DX = 0.0 ! + ! D2 D(1,2,3,20) 179.3323 -DE/DX = 0.0 ! + ! D3 D(21,2,3,4) -177.165 -DE/DX = 0.0 ! + ! D4 D(21,2,3,20) 0.5414 -DE/DX = 0.0 ! + ! D5 D(1,2,21,22) -60.2982 -DE/DX = 0.0 ! + ! D6 D(1,2,21,23) 58.8219 -DE/DX = 0.0 ! + ! D7 D(1,2,21,24) 179.2964 -DE/DX = 0.0 ! + ! D8 D(3,2,21,22) 118.5205 -DE/DX = 0.0 ! + ! D9 D(3,2,21,23) -122.3594 -DE/DX = 0.0 ! + ! D10 D(3,2,21,24) -1.8849 -DE/DX = 0.0 ! + ! D11 D(2,3,4,5) -154.2295 -DE/DX = 0.0 ! + ! D12 D(2,3,4,8) -13.3098 -DE/DX = 0.0 ! + ! D13 D(20,3,4,5) 27.9365 -DE/DX = 0.0 ! + ! D14 D(20,3,4,8) 168.8562 -DE/DX = 0.0 ! + ! D15 D(3,4,5,6) 142.1305 -DE/DX = 0.0 ! + ! D16 D(3,4,5,10) 21.2015 -DE/DX = 0.0 ! + ! D17 D(3,4,5,11) -97.8799 -DE/DX = 0.0 ! + ! D18 D(8,4,5,6) -1.9141 -DE/DX = 0.0 ! + ! D19 D(8,4,5,10) -122.843 -DE/DX = 0.0 ! + ! D20 D(8,4,5,11) 118.0756 -DE/DX = 0.0 ! + ! D21 D(3,4,8,7) -166.2965 -DE/DX = 0.0 ! + ! D22 D(3,4,8,9) 71.8383 -DE/DX = 0.0 ! + ! D23 D(3,4,8,16) -47.6695 -DE/DX = 0.0 ! + ! D24 D(5,4,8,7) -22.5113 -DE/DX = 0.0 ! + ! D25 D(5,4,8,9) -144.3765 -DE/DX = 0.0 ! + ! D26 D(5,4,8,16) 96.1157 -DE/DX = 0.0 ! + ! D27 D(4,5,6,7) 25.4395 -DE/DX = 0.0 ! + ! D28 D(4,5,6,12) 148.7055 -DE/DX = 0.0 ! + ! D29 D(4,5,6,13) -91.2592 -DE/DX = 0.0 ! + ! D30 D(10,5,6,7) 146.8004 -DE/DX = 0.0 ! + ! D31 D(10,5,6,12) -89.9336 -DE/DX = 0.0 ! + ! D32 D(10,5,6,13) 30.1017 -DE/DX = 0.0 ! + ! D33 D(11,5,6,7) -95.0763 -DE/DX = 0.0 ! + ! D34 D(11,5,6,12) 28.1897 -DE/DX = 0.0 ! + ! D35 D(11,5,6,13) 148.225 -DE/DX = 0.0 ! + ! D36 D(4,5,11,17) 175.1765 -DE/DX = 0.0 ! + ! D37 D(4,5,11,18) -5.2974 -DE/DX = 0.0 ! + ! D38 D(6,5,11,17) -68.6002 -DE/DX = 0.0 ! + ! D39 D(6,5,11,18) 110.9258 -DE/DX = 0.0 ! + ! D40 D(10,5,11,17) 52.6585 -DE/DX = 0.0 ! + ! D41 D(10,5,11,18) -127.8154 -DE/DX = 0.0 ! + ! D42 D(5,6,7,8) -38.767 -DE/DX = 0.0 ! + ! D43 D(5,6,7,14) 78.4442 -DE/DX = 0.0 ! + ! D44 D(5,6,7,15) -159.9251 -DE/DX = 0.0 ! + ! D45 D(12,6,7,8) -160.5751 -DE/DX = 0.0 ! + ! D46 D(12,6,7,14) -43.3639 -DE/DX = 0.0 ! + ! D47 D(12,6,7,15) 78.2668 -DE/DX = 0.0 ! + ! D48 D(13,6,7,8) 77.1369 -DE/DX = 0.0 ! + ! D49 D(13,6,7,14) -165.6519 -DE/DX = 0.0 ! + ! D50 D(13,6,7,15) -44.0212 -DE/DX = 0.0 ! + ! D51 D(6,7,8,4) 37.5878 -DE/DX = 0.0 ! + ! D52 D(6,7,8,9) 157.4137 -DE/DX = 0.0 ! + ! D53 D(6,7,8,16) -80.4362 -DE/DX = 0.0 ! + ! D54 D(14,7,8,4) -79.8014 -DE/DX = 0.0 ! + ! D55 D(14,7,8,9) 40.0245 -DE/DX = 0.0 ! + ! D56 D(14,7,8,16) 162.1746 -DE/DX = 0.0 ! + ! D57 D(15,7,8,4) 159.0978 -DE/DX = 0.0 ! + ! D58 D(15,7,8,9) -81.0763 -DE/DX = 0.0 ! + ! D59 D(15,7,8,16) 41.0738 -DE/DX = 0.0 ! + ! D60 D(5,11,18,19) 0.6948 -DE/DX = 0.0 ! + ! D61 D(17,11,18,19) -179.7746 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.212396 -1.115505 0.821414 + 2 6 0 2.295642 -0.398370 0.012282 + 3 6 0 1.211863 0.258027 -0.403116 + 4 7 0 -0.071851 0.146343 0.127318 + 5 6 0 -1.218813 0.450090 -0.730371 + 6 6 0 -2.284779 -0.584846 -0.333060 + 7 6 0 -1.901400 -0.937154 1.103628 + 8 6 0 -0.381074 -0.957030 1.036724 + 9 1 0 0.100514 -0.804666 2.002739 + 10 1 0 -0.969429 0.379530 -1.789692 + 11 6 0 -1.730565 1.873326 -0.505766 + 12 1 0 -3.294042 -0.195581 -0.443633 + 13 1 0 -2.180494 -1.461432 -0.972058 + 14 1 0 -2.237793 -0.157285 1.789698 + 15 1 0 -2.315695 -1.887106 1.433160 + 16 1 0 -0.017543 -1.904477 0.619466 + 17 8 0 -2.610525 2.357401 -1.165216 + 18 8 0 -1.142925 2.545583 0.480147 + 19 1 0 -0.466276 1.951812 0.860125 + 20 1 0 1.289913 0.985702 -1.205808 + 21 6 0 3.656550 -0.177787 -0.570973 + 22 1 0 4.358577 0.188795 0.181757 + 23 1 0 4.074408 -1.105966 -0.967054 + 24 1 0 3.623341 0.550395 -1.381908 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.084393 0.000000 + 3 C 2.094548 1.333413 0.000000 + 4 N 2.700335 2.432071 1.393468 0.000000 + 5 C 4.078273 3.690909 2.460115 1.464040 0.000000 + 6 C 4.673221 4.597206 3.597479 2.375634 1.537931 + 7 C 4.127320 4.369953 3.659391 2.339743 2.398733 + 8 C 2.607213 2.919999 2.467175 1.462898 2.409235 + 9 H 2.439712 2.990917 2.855268 2.109818 3.284041 + 10 H 4.379157 3.809584 2.587545 2.129542 1.090566 + 11 C 5.122642 4.651809 3.358215 2.476813 1.529032 + 12 H 5.724287 5.611912 4.528861 3.290200 2.192187 + 13 H 4.757488 4.704766 3.845559 2.870530 2.153407 + 14 H 4.654024 4.875384 4.108655 2.747181 2.785313 + 15 H 4.633919 5.049719 4.518536 3.297722 3.368456 + 16 H 2.374002 2.826280 2.689524 2.109744 2.968012 + 17 O 6.266445 5.749022 4.427055 3.606146 2.400789 + 18 O 4.977771 4.550770 3.399720 2.651046 2.421199 + 19 H 4.072494 3.724296 2.698302 1.988038 2.313257 + 20 H 3.061972 2.100212 1.086239 2.082342 2.608951 + 21 C 2.214416 1.496968 2.488896 3.807052 4.918211 + 22 H 2.591612 2.151554 3.201356 4.430966 5.657520 + 23 H 2.581821 2.150302 3.220663 4.467369 5.522274 + 24 H 3.101711 2.146323 2.618919 4.011915 4.886820 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.528127 0.000000 + 8 C 2.374642 1.521927 0.000000 + 9 H 3.345729 2.198548 1.090104 0.000000 + 10 H 2.186766 3.312631 3.181380 4.114563 0.000000 + 11 C 2.525785 3.243166 3.494469 4.100865 2.111687 + 12 H 1.087366 2.209841 3.355092 4.228325 2.747081 + 13 H 1.089769 2.158989 2.743636 3.805753 2.350393 + 14 H 2.165899 1.091810 2.157306 2.435604 3.835225 + 15 H 2.194623 1.087493 2.182879 2.708165 4.163753 + 16 H 2.790895 2.172337 1.097231 1.771149 3.453523 + 17 O 3.074964 4.062585 4.561188 5.233004 2.644833 + 18 O 3.429974 3.618490 3.627464 3.884404 3.142301 + 19 H 3.341449 3.234965 2.915443 3.037266 3.121981 + 20 H 4.000841 4.383531 3.405195 3.861976 2.411014 + 21 C 5.960008 5.854207 4.415237 4.434227 4.816177 + 22 H 6.708036 6.426891 4.950573 4.736459 5.684245 + 23 H 6.411925 6.326650 4.887600 4.970140 5.322004 + 24 H 6.106942 6.238065 4.915023 5.069747 4.614002 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.593973 0.000000 + 13 H 3.397128 1.766806 0.000000 + 14 H 3.106416 2.470809 3.054731 0.000000 + 15 H 4.271142 2.709386 2.446334 1.767899 0.000000 + 16 H 4.297952 3.845251 2.721690 3.058045 2.438012 + 17 O 1.201470 2.739633 3.847820 3.897959 4.985410 + 18 O 1.330141 3.604810 4.386527 3.196741 4.683199 + 19 H 1.862860 3.782505 4.236234 2.907004 4.299536 + 20 H 3.225093 4.794683 4.252861 4.766989 5.312022 + 21 C 5.764749 6.951781 5.989967 6.349525 6.527329 + 22 H 6.355154 7.687746 6.842075 6.798334 7.100794 + 23 H 6.541153 7.442905 6.264997 6.952953 6.870562 + 24 H 5.584092 7.020472 6.156292 6.701700 7.009861 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.298325 0.000000 + 18 O 4.592269 2.212799 0.000000 + 19 H 3.889761 2.977300 0.977140 0.000000 + 20 H 3.659809 4.134806 3.345800 2.878480 0.000000 + 21 C 4.230551 6.786496 5.617523 4.856019 2.712507 + 22 H 4.870709 7.421965 5.992497 5.181468 3.460795 + 23 H 4.460799 7.531435 6.530602 5.771169 3.490772 + 24 H 4.825757 6.494098 5.492296 4.869871 2.380208 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092624 0.000000 + 23 H 1.092246 1.754116 0.000000 + 24 H 1.090397 1.765326 1.766096 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.885352 0.992057 0.515379 + 2 6 0 -2.750828 0.018468 0.057191 + 3 6 0 -1.520062 -0.431852 -0.188610 + 4 7 0 -0.328017 0.221858 0.117081 + 5 6 0 0.865138 -0.078304 -0.676454 + 6 6 0 1.583080 1.273788 -0.823551 + 7 6 0 1.101875 2.052040 0.400352 + 8 6 0 -0.358694 1.634814 0.494817 + 9 1 0 -0.784016 1.756604 1.491108 + 10 1 0 0.615147 -0.505180 -1.648367 + 11 6 0 1.764389 -1.099917 0.020390 + 12 1 0 2.662687 1.159173 -0.884191 + 13 1 0 1.235441 1.760242 -1.734654 + 14 1 0 1.643354 1.731460 1.292583 + 15 1 0 1.221117 3.127705 0.293742 + 16 1 0 -0.976898 2.202148 -0.212198 + 17 8 0 2.752346 -1.550969 -0.493443 + 18 8 0 1.387612 -1.454691 1.245727 + 19 1 0 0.564993 -0.964145 1.439285 + 20 1 0 -1.377573 -1.410726 -0.637406 + 21 6 0 -3.984846 -0.772513 -0.246884 + 22 1 0 -4.557448 -0.982719 0.659629 + 23 1 0 -4.649671 -0.228227 -0.921244 + 24 1 0 -3.735631 -1.725255 -0.715009 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.7111853 0.7208133 0.5815726 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.66610 -19.61161 -14.76758 -10.66899 -10.58675 + Alpha occ. eigenvalues -- -10.56600 -10.56487 -10.54247 -10.53707 -10.52465 + Alpha occ. eigenvalues -- -10.52348 -1.23367 -1.14331 -1.07009 -0.91381 + Alpha occ. eigenvalues -- -0.85998 -0.85041 -0.76852 -0.71823 -0.69299 + Alpha occ. eigenvalues -- -0.68279 -0.63371 -0.61840 -0.58924 -0.55206 + Alpha occ. eigenvalues -- -0.54106 -0.53210 -0.51599 -0.49123 -0.48095 + Alpha occ. eigenvalues -- -0.47296 -0.45918 -0.45704 -0.43360 -0.41998 + Alpha occ. eigenvalues -- -0.41355 -0.40684 -0.40443 -0.38992 -0.37965 + Alpha occ. eigenvalues -- -0.34574 -0.25974 + Alpha virt. eigenvalues -- 0.04075 0.06470 0.06875 0.09183 0.09382 + Alpha virt. eigenvalues -- 0.09837 0.11679 0.12350 0.12738 0.14665 + Alpha virt. eigenvalues -- 0.15214 0.15450 0.15991 0.16749 0.17744 + Alpha virt. eigenvalues -- 0.18655 0.19016 0.19297 0.20504 0.21028 + Alpha virt. eigenvalues -- 0.22694 0.23613 0.24310 0.24725 0.25708 + Alpha virt. eigenvalues -- 0.26336 0.27606 0.29555 0.29691 0.30920 + Alpha virt. eigenvalues -- 0.31000 0.31973 0.32704 0.34855 0.35672 + Alpha virt. eigenvalues -- 0.36404 0.37185 0.39865 0.40108 0.40961 + Alpha virt. eigenvalues -- 0.41561 0.42002 0.42508 0.43286 0.43975 + Alpha virt. eigenvalues -- 0.44662 0.45095 0.45352 0.45748 0.46096 + Alpha virt. eigenvalues -- 0.47395 0.48342 0.48610 0.49275 0.49654 + Alpha virt. eigenvalues -- 0.50088 0.50962 0.51922 0.52870 0.53092 + Alpha virt. eigenvalues -- 0.53732 0.54330 0.55446 0.56617 0.57741 + Alpha virt. eigenvalues -- 0.58502 0.59678 0.60408 0.61534 0.63229 + Alpha virt. eigenvalues -- 0.63379 0.65170 0.65615 0.67921 0.68042 + Alpha virt. eigenvalues -- 0.68869 0.70562 0.71826 0.72968 0.75558 + Alpha virt. eigenvalues -- 0.77057 0.78021 0.80306 0.81767 0.83471 + Alpha virt. eigenvalues -- 0.83828 0.85448 0.86801 0.87319 0.87582 + Alpha virt. eigenvalues -- 0.89501 0.90393 0.91330 0.92718 0.93885 + Alpha virt. eigenvalues -- 0.95437 0.96219 0.97809 0.98478 0.99025 + Alpha virt. eigenvalues -- 0.99841 1.01351 1.01765 1.02471 1.04177 + Alpha virt. eigenvalues -- 1.04923 1.05850 1.06579 1.07819 1.09892 + Alpha virt. eigenvalues -- 1.10818 1.11981 1.12354 1.13315 1.14042 + Alpha virt. eigenvalues -- 1.15229 1.16627 1.17017 1.18211 1.18661 + Alpha virt. eigenvalues -- 1.19410 1.20775 1.21334 1.23424 1.25180 + Alpha virt. eigenvalues -- 1.26012 1.28056 1.28608 1.29322 1.30493 + Alpha virt. eigenvalues -- 1.30695 1.33262 1.34418 1.36912 1.37459 + Alpha virt. eigenvalues -- 1.39444 1.39762 1.40578 1.41389 1.43420 + Alpha virt. eigenvalues -- 1.44007 1.46418 1.47367 1.48383 1.48835 + Alpha virt. eigenvalues -- 1.49832 1.50840 1.50982 1.51782 1.53802 + Alpha virt. eigenvalues -- 1.54185 1.55268 1.56230 1.56411 1.58029 + Alpha virt. eigenvalues -- 1.58576 1.59809 1.60824 1.61407 1.64047 + Alpha virt. eigenvalues -- 1.64450 1.65464 1.67662 1.68692 1.70211 + Alpha virt. eigenvalues -- 1.71127 1.72199 1.73811 1.75442 1.77297 + Alpha virt. eigenvalues -- 1.79725 1.80568 1.81523 1.83161 1.85480 + Alpha virt. eigenvalues -- 1.87593 1.88790 1.90034 1.91030 1.95820 + Alpha virt. eigenvalues -- 1.96605 1.99039 2.00113 2.03136 2.06629 + Alpha virt. eigenvalues -- 2.08346 2.09630 2.10701 2.15421 2.16119 + Alpha virt. eigenvalues -- 2.17783 2.18741 2.21782 2.22844 2.24577 + Alpha virt. eigenvalues -- 2.27259 2.28090 2.30344 2.31659 2.35376 + Alpha virt. eigenvalues -- 2.38271 2.41168 2.44296 2.45245 2.49790 + Alpha virt. eigenvalues -- 2.51409 2.52068 2.53186 2.53831 2.54962 + Alpha virt. eigenvalues -- 2.58116 2.58385 2.60590 2.62069 2.62841 + Alpha virt. eigenvalues -- 2.64269 2.66035 2.67484 2.68369 2.71235 + Alpha virt. eigenvalues -- 2.72145 2.72849 2.73838 2.74169 2.76822 + Alpha virt. eigenvalues -- 2.77898 2.78193 2.80209 2.80783 2.82303 + Alpha virt. eigenvalues -- 2.83136 2.84755 2.86802 2.87913 2.89681 + Alpha virt. eigenvalues -- 2.91004 2.92796 2.93515 2.94675 2.94875 + Alpha virt. eigenvalues -- 2.96193 2.96753 2.98119 2.98589 2.98815 + Alpha virt. eigenvalues -- 3.00249 3.01648 3.03326 3.03451 3.04063 + Alpha virt. eigenvalues -- 3.05247 3.07197 3.07479 3.08806 3.10145 + Alpha virt. eigenvalues -- 3.11668 3.12758 3.14402 3.14984 3.16582 + Alpha virt. eigenvalues -- 3.17566 3.18451 3.19347 3.20277 3.21244 + Alpha virt. eigenvalues -- 3.21675 3.22213 3.24114 3.24930 3.25517 + Alpha virt. eigenvalues -- 3.27057 3.29381 3.29491 3.30367 3.31135 + Alpha virt. eigenvalues -- 3.32055 3.33932 3.34260 3.35049 3.35867 + Alpha virt. eigenvalues -- 3.37950 3.39273 3.41435 3.41918 3.43258 + Alpha virt. eigenvalues -- 3.44191 3.45017 3.46764 3.47370 3.48756 + Alpha virt. eigenvalues -- 3.49907 3.50429 3.52606 3.53752 3.54568 + Alpha virt. eigenvalues -- 3.55344 3.56727 3.57255 3.57907 3.58157 + Alpha virt. eigenvalues -- 3.59519 3.61002 3.62546 3.63216 3.64273 + Alpha virt. eigenvalues -- 3.65007 3.66260 3.67474 3.68756 3.70358 + Alpha virt. eigenvalues -- 3.71650 3.72509 3.74787 3.75244 3.77026 + Alpha virt. eigenvalues -- 3.78276 3.79855 3.80797 3.81377 3.83435 + Alpha virt. eigenvalues -- 3.84264 3.85621 3.85987 3.87202 3.88425 + Alpha virt. eigenvalues -- 3.89818 3.90426 3.92626 3.93233 3.94281 + Alpha virt. eigenvalues -- 3.94627 3.97180 3.97904 3.99132 4.00263 + Alpha virt. eigenvalues -- 4.01543 4.01598 4.03470 4.04677 4.05576 + Alpha virt. eigenvalues -- 4.06837 4.07651 4.08203 4.08705 4.10617 + Alpha virt. eigenvalues -- 4.11292 4.13344 4.14906 4.15601 4.16503 + Alpha virt. eigenvalues -- 4.17499 4.18319 4.18772 4.21549 4.21878 + Alpha virt. eigenvalues -- 4.25048 4.25408 4.26611 4.28270 4.30480 + Alpha virt. eigenvalues -- 4.31281 4.32575 4.33279 4.34587 4.37914 + Alpha virt. eigenvalues -- 4.38803 4.39361 4.41647 4.42009 4.42772 + Alpha virt. eigenvalues -- 4.45656 4.46670 4.48613 4.49905 4.52382 + Alpha virt. eigenvalues -- 4.54407 4.58192 4.59982 4.60572 4.62654 + Alpha virt. eigenvalues -- 4.63913 4.65596 4.66871 4.68774 4.70560 + Alpha virt. eigenvalues -- 4.70986 4.73502 4.76003 4.76553 4.78368 + Alpha virt. eigenvalues -- 4.79533 4.80043 4.82307 4.83150 4.86316 + Alpha virt. eigenvalues -- 4.86708 4.88130 4.91340 4.91643 4.93826 + Alpha virt. eigenvalues -- 4.94932 4.96005 4.98311 5.01196 5.04022 + Alpha virt. eigenvalues -- 5.07413 5.09863 5.13084 5.13938 5.14471 + Alpha virt. eigenvalues -- 5.18055 5.18824 5.20412 5.21512 5.23331 + Alpha virt. eigenvalues -- 5.24407 5.25774 5.26417 5.29359 5.31572 + Alpha virt. eigenvalues -- 5.32076 5.32662 5.33929 5.35312 5.35893 + Alpha virt. eigenvalues -- 5.38945 5.39500 5.41933 5.43549 5.46847 + Alpha virt. eigenvalues -- 5.48681 5.49906 5.54670 5.55613 5.56590 + Alpha virt. eigenvalues -- 5.57041 5.58766 5.60930 5.61976 5.63192 + Alpha virt. eigenvalues -- 5.64110 5.64479 5.66448 5.70253 5.72897 + Alpha virt. eigenvalues -- 5.75325 5.78984 5.81152 5.90366 5.92981 + Alpha virt. eigenvalues -- 5.95819 5.98981 6.07791 6.21637 6.26114 + Alpha virt. eigenvalues -- 6.34593 6.38312 6.45741 6.50662 6.61322 + Alpha virt. eigenvalues -- 6.62409 6.75583 6.77784 6.83903 6.87252 + Alpha virt. eigenvalues -- 7.00935 7.09591 7.15511 7.37752 7.51706 + Alpha virt. eigenvalues -- 23.02864 23.16267 23.48763 23.53204 23.55323 + Alpha virt. eigenvalues -- 23.57925 23.63600 23.72238 33.28798 44.08919 + Alpha virt. eigenvalues -- 44.14654 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 H 0.511308 0.424551 -0.040012 -0.003462 0.000176 -0.000140 + 2 C 0.424551 5.158581 0.599189 -0.082878 -0.010927 0.000249 + 3 C -0.040012 0.599189 4.912546 0.330640 -0.077308 0.010897 + 4 N -0.003462 -0.082878 0.330640 6.964636 0.010448 -0.021206 + 5 C 0.000176 -0.010927 -0.077308 0.010448 5.738335 0.179867 + 6 C -0.000140 0.000249 0.010897 -0.021206 0.179867 5.162364 + 7 C 0.000407 0.001233 0.005450 -0.043402 -0.021109 0.187161 + 8 C 0.003454 -0.008729 -0.080381 0.216296 -0.027694 -0.041013 + 9 H -0.003614 -0.003276 0.000942 -0.044726 0.010489 0.008203 + 10 H -0.000026 0.002728 -0.007923 -0.018423 0.419660 -0.028848 + 11 C -0.000008 0.001459 0.005321 -0.017414 0.219289 -0.018065 + 12 H 0.000004 0.000068 -0.000030 0.004489 -0.036561 0.431402 + 13 H -0.000009 -0.000017 -0.000042 0.001955 -0.049925 0.455975 + 14 H -0.000041 -0.000128 -0.000531 -0.001153 0.019311 -0.061627 + 15 H 0.000023 -0.000025 -0.000330 0.005671 0.007511 -0.037248 + 16 H -0.004262 0.007989 -0.000814 -0.046272 -0.014547 -0.006846 + 17 O 0.000000 -0.000022 -0.000388 0.009992 -0.121882 -0.007320 + 18 O 0.000019 0.001414 0.009217 -0.023089 -0.130636 -0.007897 + 19 H -0.000007 -0.002343 -0.003589 0.049185 -0.019790 0.001034 + 20 H 0.003128 -0.033626 0.419115 -0.024547 0.001635 0.000415 + 21 C -0.017305 0.277635 -0.060705 0.005130 0.000200 0.000061 + 22 H -0.001873 -0.042378 -0.005974 -0.000126 -0.000180 0.000001 + 23 H -0.002710 -0.048282 -0.001889 0.000042 0.000206 -0.000009 + 24 H 0.003885 -0.066382 0.008676 0.000399 0.000201 0.000006 + 7 8 9 10 11 12 + 1 H 0.000407 0.003454 -0.003614 -0.000026 -0.000008 0.000004 + 2 C 0.001233 -0.008729 -0.003276 0.002728 0.001459 0.000068 + 3 C 0.005450 -0.080381 0.000942 -0.007923 0.005321 -0.000030 + 4 N -0.043402 0.216296 -0.044726 -0.018423 -0.017414 0.004489 + 5 C -0.021109 -0.027694 0.010489 0.419660 0.219289 -0.036561 + 6 C 0.187161 -0.041013 0.008203 -0.028848 -0.018065 0.431402 + 7 C 5.137583 0.225952 -0.023928 0.013284 -0.004315 -0.038938 + 8 C 0.225952 5.096295 0.433120 -0.002276 -0.003850 0.009119 + 9 H -0.023928 0.433120 0.521292 -0.000708 0.001139 -0.000100 + 10 H 0.013284 -0.002276 -0.000708 0.503394 -0.046200 0.002375 + 11 C -0.004315 -0.003850 0.001139 -0.046200 4.441988 -0.002156 + 12 H -0.038938 0.009119 -0.000100 0.002375 -0.002156 0.498850 + 13 H -0.048359 0.001089 -0.000178 -0.010452 0.001004 -0.012989 + 14 H 0.455282 -0.053242 -0.007573 0.000168 -0.004640 -0.002868 + 15 H 0.443464 -0.041023 0.000046 -0.000049 0.000117 -0.001716 + 16 H -0.024066 0.422918 -0.040187 0.003066 -0.000947 -0.000414 + 17 O 0.001957 -0.000689 -0.000006 0.005930 0.728374 0.010585 + 18 O 0.006750 0.000386 0.000506 0.004523 0.375646 0.001117 + 19 H 0.000316 -0.002172 -0.002548 0.002459 -0.039924 -0.000311 + 20 H -0.000670 0.007745 -0.000370 -0.001468 -0.003673 -0.000029 + 21 C -0.000012 -0.000507 0.000071 -0.000147 -0.000013 -0.000001 + 22 H 0.000004 -0.000178 -0.000155 0.000029 -0.000004 -0.000000 + 23 H -0.000005 0.000131 0.000094 -0.000047 0.000003 0.000000 + 24 H -0.000004 0.000100 -0.000015 -0.000017 -0.000014 -0.000000 + 13 14 15 16 17 18 + 1 H -0.000009 -0.000041 0.000023 -0.004262 0.000000 0.000019 + 2 C -0.000017 -0.000128 -0.000025 0.007989 -0.000022 0.001414 + 3 C -0.000042 -0.000531 -0.000330 -0.000814 -0.000388 0.009217 + 4 N 0.001955 -0.001153 0.005671 -0.046272 0.009992 -0.023089 + 5 C -0.049925 0.019311 0.007511 -0.014547 -0.121882 -0.130636 + 6 C 0.455975 -0.061627 -0.037248 -0.006846 -0.007320 -0.007897 + 7 C -0.048359 0.455282 0.443464 -0.024066 0.001957 0.006750 + 8 C 0.001089 -0.053242 -0.041023 0.422918 -0.000689 0.000386 + 9 H -0.000178 -0.007573 0.000046 -0.040187 -0.000006 0.000506 + 10 H -0.010452 0.000168 -0.000049 0.003066 0.005930 0.004523 + 11 C 0.001004 -0.004640 0.000117 -0.000947 0.728374 0.375646 + 12 H -0.012989 -0.002868 -0.001716 -0.000414 0.010585 0.001117 + 13 H 0.526161 0.004919 -0.005419 0.000514 -0.000887 -0.000525 + 14 H 0.004919 0.525987 -0.013036 0.005407 -0.000256 0.001155 + 15 H -0.005419 -0.013036 0.514363 -0.004167 -0.000048 0.000145 + 16 H 0.000514 0.005407 -0.004167 0.564261 0.000035 -0.000133 + 17 O -0.000887 -0.000256 -0.000048 0.000035 7.833179 -0.094115 + 18 O -0.000525 0.001155 0.000145 -0.000133 -0.094115 7.851970 + 19 H -0.000062 0.000637 0.000090 0.000985 0.006272 0.320657 + 20 H 0.000022 0.000017 0.000025 0.000162 0.000051 -0.000188 + 21 C 0.000004 -0.000001 -0.000003 -0.000509 -0.000001 -0.000007 + 22 H 0.000000 -0.000000 0.000000 0.000209 0.000000 -0.000003 + 23 H -0.000000 0.000000 -0.000000 -0.000338 -0.000000 0.000000 + 24 H 0.000000 -0.000000 -0.000000 -0.000041 -0.000000 0.000005 + 19 20 21 22 23 24 + 1 H -0.000007 0.003128 -0.017305 -0.001873 -0.002710 0.003885 + 2 C -0.002343 -0.033626 0.277635 -0.042378 -0.048282 -0.066382 + 3 C -0.003589 0.419115 -0.060705 -0.005974 -0.001889 0.008676 + 4 N 0.049185 -0.024547 0.005130 -0.000126 0.000042 0.000399 + 5 C -0.019790 0.001635 0.000200 -0.000180 0.000206 0.000201 + 6 C 0.001034 0.000415 0.000061 0.000001 -0.000009 0.000006 + 7 C 0.000316 -0.000670 -0.000012 0.000004 -0.000005 -0.000004 + 8 C -0.002172 0.007745 -0.000507 -0.000178 0.000131 0.000100 + 9 H -0.002548 -0.000370 0.000071 -0.000155 0.000094 -0.000015 + 10 H 0.002459 -0.001468 -0.000147 0.000029 -0.000047 -0.000017 + 11 C -0.039924 -0.003673 -0.000013 -0.000004 0.000003 -0.000014 + 12 H -0.000311 -0.000029 -0.000001 -0.000000 0.000000 -0.000000 + 13 H -0.000062 0.000022 0.000004 0.000000 -0.000000 0.000000 + 14 H 0.000637 0.000017 -0.000001 -0.000000 0.000000 -0.000000 + 15 H 0.000090 0.000025 -0.000003 0.000000 -0.000000 -0.000000 + 16 H 0.000985 0.000162 -0.000509 0.000209 -0.000338 -0.000041 + 17 O 0.006272 0.000051 -0.000001 0.000000 -0.000000 -0.000000 + 18 O 0.320657 -0.000188 -0.000007 -0.000003 0.000000 0.000005 + 19 H 0.405307 0.000045 -0.000003 0.000047 -0.000011 -0.000004 + 20 H 0.000045 0.501624 -0.003729 0.000192 -0.000005 0.002150 + 21 C -0.000003 -0.003729 4.878428 0.415358 0.421984 0.436035 + 22 H 0.000047 0.000192 0.415358 0.572812 -0.035463 -0.025779 + 23 H -0.000011 -0.000005 0.421984 -0.035463 0.570452 -0.026569 + 24 H -0.000004 0.002150 0.436035 -0.025779 -0.026569 0.566869 + Mulliken charges: + 1 + 1 H 0.126512 + 2 C -0.176083 + 3 C -0.022077 + 4 N -0.272187 + 5 C -0.096768 + 6 C -0.207418 + 7 C -0.274036 + 8 C -0.154850 + 9 H 0.151479 + 10 H 0.158966 + 11 C 0.366885 + 12 H 0.138102 + 13 H 0.137222 + 14 H 0.132213 + 15 H 0.131610 + 16 H 0.137996 + 17 O -0.370763 + 18 O -0.316920 + 19 H 0.283730 + 20 H 0.131978 + 21 C -0.351964 + 22 H 0.123459 + 23 H 0.122416 + 24 H 0.100499 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 C -0.049571 + 3 C 0.109902 + 4 N -0.272187 + 5 C 0.062198 + 6 C 0.067905 + 7 C -0.010214 + 8 C 0.134625 + 11 C 0.366885 + 17 O -0.370763 + 18 O -0.033190 + 21 C -0.005590 + Electronic spatial extent (au): = 2056.9271 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -3.8719 Y= 4.2205 Z= -0.0770 Tot= 5.7280 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -78.9900 YY= -68.2932 ZZ= -66.7163 + XY= 11.1274 XZ= 0.1187 YZ= 1.6654 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.6568 YY= 3.0400 ZZ= 4.6169 + XY= 11.1274 XZ= 0.1187 YZ= 1.6654 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -32.6477 YYY= 11.0176 ZZZ= 3.7608 XYY= -12.4277 + XXY= 27.6560 XXZ= 6.9784 XZZ= 2.3835 YZZ= 1.8447 + YYZ= -1.6825 XYZ= -3.6582 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1886.0352 YYYY= -683.8884 ZZZZ= -237.2250 XXXY= 62.4232 + XXXZ= 16.4483 YYYX= 19.1839 YYYZ= 2.8427 ZZZX= -4.6256 + ZZZY= -1.7774 XXYY= -457.5103 XXZZ= -355.8109 YYZZ= -158.7960 + XXYZ= -6.0533 YYXZ= 0.5330 ZZXY= 3.7661 + N-N= 6.410572975533D+02 E-N=-2.489002410041D+03 KE= 5.153665427395D+02 + 1\1\GINC-SHAS0303\FOpt\RM062X\def2TZVPP\C8H13N1O2\JVALEGRE@COLOSTATE.E + DU\31-Dec-2018\0\\#opt=(maxcycles=200) freq=noraman def2tzvpp empirica + ldispersion=gd3 m062x scrf=(solvent=Chloroform,smd)\\aminox_cat_conf65 + \\0,1\H,2.2123958557,-1.1155049366,0.8214137252\C,2.295642336,-0.39837 + 0017,0.0122816366\C,1.2118630012,0.2580274035,-0.4031164858\N,-0.07185 + 05688,0.1463425418,0.1273176365\C,-1.2188126608,0.4500898722,-0.730370 + 5172\C,-2.2847794995,-0.5848456842,-0.3330603693\C,-1.9014002087,-0.93 + 71535463,1.1036276582\C,-0.38107414,-0.9570298436,1.0367237666\H,0.100 + 5137799,-0.8046658677,2.0027390969\H,-0.9694289941,0.3795298112,-1.789 + 6922212\C,-1.7305652531,1.8733259894,-0.5057663269\H,-3.2940420518,-0. + 1955806491,-0.4436330655\H,-2.1804942137,-1.4614321254,-0.972058294\H, + -2.2377931115,-0.1572848285,1.7896981453\H,-2.3156946859,-1.8871056702 + ,1.4331598219\H,-0.0175427575,-1.9044771515,0.619465858\O,-2.610525107 + 5,2.3574005703,-1.1652155986\O,-1.1429251529,2.5455832456,0.480147014\ + H,-0.4662755117,1.9518117841,0.860124824\H,1.2899127009,0.9857018459,- + 1.2058081419\C,3.6565501068,-0.1777867346,-0.5709732823\H,4.3585771217 + ,0.1887950435,0.1817570096\H,4.0744081036,-1.1059656481,-0.9670539642\ + H,3.6233409118,0.5503945952,-1.3819079259\\Version=ES64L-G16RevA.03\St + ate=1-A\HF=-517.8771606\RMSD=3.085e-09\RMSF=7.298e-06\Dipole=1.0093776 + ,-1.9083258,0.64659\Quadrupole=-0.8531265,-3.2391327,4.0922592,8.27968 + 37,-3.4139951,0.6628392\PG=C01 [X(C8H13N1O2)]\\@ + + + NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. + + --DICKENS + Job cpu time: 0 days 13 hours 57 minutes 47.1 seconds. + Elapsed time: 0 days 0 hours 35 minutes 11.1 seconds. + File lengths (MBytes): RWF= 336 Int= 0 D2E= 0 Chk= 32 Scr= 16 + Normal termination of Gaussian 16 at Mon Dec 31 14:09:30 2018. + Link1: Proceeding to internal job step number 2. + --------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPP Freq + --------------------------------------------------------------------- + 1/6=200,10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=1,124=31,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/6=200,10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-78940.chk" + ----------------- + aminox_cat_conf65 + ----------------- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + H,0,2.2123958557,-1.1155049366,0.8214137252 + C,0,2.295642336,-0.398370017,0.0122816366 + C,0,1.2118630012,0.2580274035,-0.4031164858 + N,0,-0.0718505688,0.1463425418,0.1273176365 + C,0,-1.2188126608,0.4500898722,-0.7303705172 + C,0,-2.2847794995,-0.5848456842,-0.3330603693 + C,0,-1.9014002087,-0.9371535463,1.1036276582 + C,0,-0.38107414,-0.9570298436,1.0367237666 + H,0,0.1005137799,-0.8046658677,2.0027390969 + H,0,-0.9694289941,0.3795298112,-1.7896922212 + C,0,-1.7305652531,1.8733259894,-0.5057663269 + H,0,-3.2940420518,-0.1955806491,-0.4436330655 + H,0,-2.1804942137,-1.4614321254,-0.972058294 + H,0,-2.2377931115,-0.1572848285,1.7896981453 + H,0,-2.3156946859,-1.8871056702,1.4331598219 + H,0,-0.0175427575,-1.9044771515,0.619465858 + O,0,-2.6105251075,2.3574005703,-1.1652155986 + O,0,-1.1429251529,2.5455832456,0.480147014 + H,0,-0.4662755117,1.9518117841,0.860124824 + H,0,1.2899127009,0.9857018459,-1.2058081419 + C,0,3.6565501068,-0.1777867346,-0.5709732823 + H,0,4.3585771217,0.1887950435,0.1817570096 + H,0,4.0744081036,-1.1059656481,-0.9670539642 + H,0,3.6233409118,0.5503945952,-1.3819079259 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0844 calculate D2E/DX2 analytically ! + ! R2 R(2,3) 1.3334 calculate D2E/DX2 analytically ! + ! R3 R(2,21) 1.497 calculate D2E/DX2 analytically ! + ! R4 R(3,4) 1.3935 calculate D2E/DX2 analytically ! + ! R5 R(3,20) 1.0862 calculate D2E/DX2 analytically ! + ! R6 R(4,5) 1.464 calculate D2E/DX2 analytically ! + ! R7 R(4,8) 1.4629 calculate D2E/DX2 analytically ! + ! R8 R(5,6) 1.5379 calculate D2E/DX2 analytically ! + ! R9 R(5,10) 1.0906 calculate D2E/DX2 analytically ! + ! R10 R(5,11) 1.529 calculate D2E/DX2 analytically ! + ! R11 R(6,7) 1.5281 calculate D2E/DX2 analytically ! + ! R12 R(6,12) 1.0874 calculate D2E/DX2 analytically ! + ! R13 R(6,13) 1.0898 calculate D2E/DX2 analytically ! + ! R14 R(7,8) 1.5219 calculate D2E/DX2 analytically ! + ! R15 R(7,14) 1.0918 calculate D2E/DX2 analytically ! + ! R16 R(7,15) 1.0875 calculate D2E/DX2 analytically ! + ! R17 R(8,9) 1.0901 calculate D2E/DX2 analytically ! + ! R18 R(8,16) 1.0972 calculate D2E/DX2 analytically ! + ! R19 R(11,17) 1.2015 calculate D2E/DX2 analytically ! + ! R20 R(11,18) 1.3301 calculate D2E/DX2 analytically ! + ! R21 R(18,19) 0.9771 calculate D2E/DX2 analytically ! + ! R22 R(21,22) 1.0926 calculate D2E/DX2 analytically ! + ! R23 R(21,23) 1.0922 calculate D2E/DX2 analytically ! + ! R24 R(21,24) 1.0904 calculate D2E/DX2 analytically ! + ! A1 A(1,2,3) 119.7096 calculate D2E/DX2 analytically ! + ! A2 A(1,2,21) 117.2556 calculate D2E/DX2 analytically ! + ! A3 A(3,2,21) 123.0243 calculate D2E/DX2 analytically ! + ! A4 A(2,3,4) 126.2086 calculate D2E/DX2 analytically ! + ! A5 A(2,3,20) 120.1046 calculate D2E/DX2 analytically ! + ! A6 A(4,3,20) 113.6518 calculate D2E/DX2 analytically ! + ! A7 A(3,4,5) 118.8217 calculate D2E/DX2 analytically ! + ! A8 A(3,4,8) 119.4599 calculate D2E/DX2 analytically ! + ! A9 A(5,4,8) 110.7977 calculate D2E/DX2 analytically ! + ! A10 A(4,5,6) 104.5984 calculate D2E/DX2 analytically ! + ! A11 A(4,5,10) 112.1159 calculate D2E/DX2 analytically ! + ! A12 A(4,5,11) 111.6703 calculate D2E/DX2 analytically ! + ! A13 A(6,5,10) 111.4628 calculate D2E/DX2 analytically ! + ! A14 A(6,5,11) 110.8823 calculate D2E/DX2 analytically ! + ! A15 A(10,5,11) 106.227 calculate D2E/DX2 analytically ! + ! A16 A(5,6,7) 102.9521 calculate D2E/DX2 analytically ! + ! A17 A(5,6,12) 112.0958 calculate D2E/DX2 analytically ! + ! A18 A(5,6,13) 108.8741 calculate D2E/DX2 analytically ! + ! A19 A(7,6,12) 114.2676 calculate D2E/DX2 analytically ! + ! A20 A(7,6,13) 109.9877 calculate D2E/DX2 analytically ! + ! A21 A(12,6,13) 108.4909 calculate D2E/DX2 analytically ! + ! A22 A(6,7,8) 102.2571 calculate D2E/DX2 analytically ! + ! A23 A(6,7,14) 110.414 calculate D2E/DX2 analytically ! + ! A24 A(6,7,15) 112.9982 calculate D2E/DX2 analytically ! + ! A25 A(8,7,14) 110.1655 calculate D2E/DX2 analytically ! + ! A26 A(8,7,15) 112.4871 calculate D2E/DX2 analytically ! + ! A27 A(14,7,15) 108.431 calculate D2E/DX2 analytically ! + ! A28 A(4,8,7) 103.2166 calculate D2E/DX2 analytically ! + ! A29 A(4,8,9) 110.6147 calculate D2E/DX2 analytically ! + ! A30 A(4,8,16) 110.1721 calculate D2E/DX2 analytically ! + ! A31 A(7,8,9) 113.6117 calculate D2E/DX2 analytically ! + ! A32 A(7,8,16) 111.0365 calculate D2E/DX2 analytically ! + ! A33 A(9,8,16) 108.1385 calculate D2E/DX2 analytically ! + ! A34 A(5,11,17) 122.6515 calculate D2E/DX2 analytically ! + ! A35 A(5,11,18) 115.5596 calculate D2E/DX2 analytically ! + ! A36 A(17,11,18) 121.7872 calculate D2E/DX2 analytically ! + ! A37 A(11,18,19) 106.6812 calculate D2E/DX2 analytically ! + ! A38 A(2,21,22) 111.4159 calculate D2E/DX2 analytically ! + ! A39 A(2,21,23) 111.3378 calculate D2E/DX2 analytically ! + ! A40 A(2,21,24) 111.1298 calculate D2E/DX2 analytically ! + ! A41 A(22,21,23) 106.8057 calculate D2E/DX2 analytically ! + ! A42 A(22,21,24) 107.9307 calculate D2E/DX2 analytically ! + ! A43 A(23,21,24) 108.0268 calculate D2E/DX2 analytically ! + ! D1 D(1,2,3,4) 1.6258 calculate D2E/DX2 analytically ! + ! D2 D(1,2,3,20) 179.3323 calculate D2E/DX2 analytically ! + ! D3 D(21,2,3,4) -177.165 calculate D2E/DX2 analytically ! + ! D4 D(21,2,3,20) 0.5414 calculate D2E/DX2 analytically ! + ! D5 D(1,2,21,22) -60.2982 calculate D2E/DX2 analytically ! + ! D6 D(1,2,21,23) 58.8219 calculate D2E/DX2 analytically ! + ! D7 D(1,2,21,24) 179.2964 calculate D2E/DX2 analytically ! + ! D8 D(3,2,21,22) 118.5205 calculate D2E/DX2 analytically ! + ! D9 D(3,2,21,23) -122.3594 calculate D2E/DX2 analytically ! + ! D10 D(3,2,21,24) -1.8849 calculate D2E/DX2 analytically ! + ! D11 D(2,3,4,5) -154.2295 calculate D2E/DX2 analytically ! + ! D12 D(2,3,4,8) -13.3098 calculate D2E/DX2 analytically ! + ! D13 D(20,3,4,5) 27.9365 calculate D2E/DX2 analytically ! + ! D14 D(20,3,4,8) 168.8562 calculate D2E/DX2 analytically ! + ! D15 D(3,4,5,6) 142.1305 calculate D2E/DX2 analytically ! + ! D16 D(3,4,5,10) 21.2015 calculate D2E/DX2 analytically ! + ! D17 D(3,4,5,11) -97.8799 calculate D2E/DX2 analytically ! + ! D18 D(8,4,5,6) -1.9141 calculate D2E/DX2 analytically ! + ! D19 D(8,4,5,10) -122.843 calculate D2E/DX2 analytically ! + ! D20 D(8,4,5,11) 118.0756 calculate D2E/DX2 analytically ! + ! D21 D(3,4,8,7) -166.2965 calculate D2E/DX2 analytically ! + ! D22 D(3,4,8,9) 71.8383 calculate D2E/DX2 analytically ! + ! D23 D(3,4,8,16) -47.6695 calculate D2E/DX2 analytically ! + ! D24 D(5,4,8,7) -22.5113 calculate D2E/DX2 analytically ! + ! D25 D(5,4,8,9) -144.3765 calculate D2E/DX2 analytically ! + ! D26 D(5,4,8,16) 96.1157 calculate D2E/DX2 analytically ! + ! D27 D(4,5,6,7) 25.4395 calculate D2E/DX2 analytically ! + ! D28 D(4,5,6,12) 148.7055 calculate D2E/DX2 analytically ! + ! D29 D(4,5,6,13) -91.2592 calculate D2E/DX2 analytically ! + ! D30 D(10,5,6,7) 146.8004 calculate D2E/DX2 analytically ! + ! D31 D(10,5,6,12) -89.9336 calculate D2E/DX2 analytically ! + ! D32 D(10,5,6,13) 30.1017 calculate D2E/DX2 analytically ! + ! D33 D(11,5,6,7) -95.0763 calculate D2E/DX2 analytically ! + ! D34 D(11,5,6,12) 28.1897 calculate D2E/DX2 analytically ! + ! D35 D(11,5,6,13) 148.225 calculate D2E/DX2 analytically ! + ! D36 D(4,5,11,17) 175.1765 calculate D2E/DX2 analytically ! + ! D37 D(4,5,11,18) -5.2974 calculate D2E/DX2 analytically ! + ! D38 D(6,5,11,17) -68.6002 calculate D2E/DX2 analytically ! + ! D39 D(6,5,11,18) 110.9258 calculate D2E/DX2 analytically ! + ! D40 D(10,5,11,17) 52.6585 calculate D2E/DX2 analytically ! + ! D41 D(10,5,11,18) -127.8154 calculate D2E/DX2 analytically ! + ! D42 D(5,6,7,8) -38.767 calculate D2E/DX2 analytically ! + ! D43 D(5,6,7,14) 78.4442 calculate D2E/DX2 analytically ! + ! D44 D(5,6,7,15) -159.9251 calculate D2E/DX2 analytically ! + ! D45 D(12,6,7,8) -160.5751 calculate D2E/DX2 analytically ! + ! D46 D(12,6,7,14) -43.3639 calculate D2E/DX2 analytically ! + ! D47 D(12,6,7,15) 78.2668 calculate D2E/DX2 analytically ! + ! D48 D(13,6,7,8) 77.1369 calculate D2E/DX2 analytically ! + ! D49 D(13,6,7,14) -165.6519 calculate D2E/DX2 analytically ! + ! D50 D(13,6,7,15) -44.0212 calculate D2E/DX2 analytically ! + ! D51 D(6,7,8,4) 37.5878 calculate D2E/DX2 analytically ! + ! D52 D(6,7,8,9) 157.4137 calculate D2E/DX2 analytically ! + ! D53 D(6,7,8,16) -80.4362 calculate D2E/DX2 analytically ! + ! D54 D(14,7,8,4) -79.8014 calculate D2E/DX2 analytically ! + ! D55 D(14,7,8,9) 40.0245 calculate D2E/DX2 analytically ! + ! D56 D(14,7,8,16) 162.1746 calculate D2E/DX2 analytically ! + ! D57 D(15,7,8,4) 159.0978 calculate D2E/DX2 analytically ! + ! D58 D(15,7,8,9) -81.0763 calculate D2E/DX2 analytically ! + ! D59 D(15,7,8,16) 41.0738 calculate D2E/DX2 analytically ! + ! D60 D(5,11,18,19) 0.6948 calculate D2E/DX2 analytically ! + ! D61 D(17,11,18,19) -179.7746 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.212396 -1.115505 0.821414 + 2 6 0 2.295642 -0.398370 0.012282 + 3 6 0 1.211863 0.258027 -0.403116 + 4 7 0 -0.071851 0.146343 0.127318 + 5 6 0 -1.218813 0.450090 -0.730371 + 6 6 0 -2.284779 -0.584846 -0.333060 + 7 6 0 -1.901400 -0.937154 1.103628 + 8 6 0 -0.381074 -0.957030 1.036724 + 9 1 0 0.100514 -0.804666 2.002739 + 10 1 0 -0.969429 0.379530 -1.789692 + 11 6 0 -1.730565 1.873326 -0.505766 + 12 1 0 -3.294042 -0.195581 -0.443633 + 13 1 0 -2.180494 -1.461432 -0.972058 + 14 1 0 -2.237793 -0.157285 1.789698 + 15 1 0 -2.315695 -1.887106 1.433160 + 16 1 0 -0.017543 -1.904477 0.619466 + 17 8 0 -2.610525 2.357401 -1.165216 + 18 8 0 -1.142925 2.545583 0.480147 + 19 1 0 -0.466276 1.951812 0.860125 + 20 1 0 1.289913 0.985702 -1.205808 + 21 6 0 3.656550 -0.177787 -0.570973 + 22 1 0 4.358577 0.188795 0.181757 + 23 1 0 4.074408 -1.105966 -0.967054 + 24 1 0 3.623341 0.550395 -1.381908 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 1.084393 0.000000 + 3 C 2.094548 1.333413 0.000000 + 4 N 2.700335 2.432071 1.393468 0.000000 + 5 C 4.078273 3.690909 2.460115 1.464040 0.000000 + 6 C 4.673221 4.597206 3.597479 2.375634 1.537931 + 7 C 4.127320 4.369953 3.659391 2.339743 2.398733 + 8 C 2.607213 2.919999 2.467175 1.462898 2.409235 + 9 H 2.439712 2.990917 2.855268 2.109818 3.284041 + 10 H 4.379157 3.809584 2.587545 2.129542 1.090566 + 11 C 5.122642 4.651809 3.358215 2.476813 1.529032 + 12 H 5.724287 5.611912 4.528861 3.290200 2.192187 + 13 H 4.757488 4.704766 3.845559 2.870530 2.153407 + 14 H 4.654024 4.875384 4.108655 2.747181 2.785313 + 15 H 4.633919 5.049719 4.518536 3.297722 3.368456 + 16 H 2.374002 2.826280 2.689524 2.109744 2.968012 + 17 O 6.266445 5.749022 4.427055 3.606146 2.400789 + 18 O 4.977771 4.550770 3.399720 2.651046 2.421199 + 19 H 4.072494 3.724296 2.698302 1.988038 2.313257 + 20 H 3.061972 2.100212 1.086239 2.082342 2.608951 + 21 C 2.214416 1.496968 2.488896 3.807052 4.918211 + 22 H 2.591612 2.151554 3.201356 4.430966 5.657520 + 23 H 2.581821 2.150302 3.220663 4.467369 5.522274 + 24 H 3.101711 2.146323 2.618919 4.011915 4.886820 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.528127 0.000000 + 8 C 2.374642 1.521927 0.000000 + 9 H 3.345729 2.198548 1.090104 0.000000 + 10 H 2.186766 3.312631 3.181380 4.114563 0.000000 + 11 C 2.525785 3.243166 3.494469 4.100865 2.111687 + 12 H 1.087366 2.209841 3.355092 4.228325 2.747081 + 13 H 1.089769 2.158989 2.743636 3.805753 2.350393 + 14 H 2.165899 1.091810 2.157306 2.435604 3.835225 + 15 H 2.194623 1.087493 2.182879 2.708165 4.163753 + 16 H 2.790895 2.172337 1.097231 1.771149 3.453523 + 17 O 3.074964 4.062585 4.561188 5.233004 2.644833 + 18 O 3.429974 3.618490 3.627464 3.884404 3.142301 + 19 H 3.341449 3.234965 2.915443 3.037266 3.121981 + 20 H 4.000841 4.383531 3.405195 3.861976 2.411014 + 21 C 5.960008 5.854207 4.415237 4.434227 4.816177 + 22 H 6.708036 6.426891 4.950573 4.736459 5.684245 + 23 H 6.411925 6.326650 4.887600 4.970140 5.322004 + 24 H 6.106942 6.238065 4.915023 5.069747 4.614002 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.593973 0.000000 + 13 H 3.397128 1.766806 0.000000 + 14 H 3.106416 2.470809 3.054731 0.000000 + 15 H 4.271142 2.709386 2.446334 1.767899 0.000000 + 16 H 4.297952 3.845251 2.721690 3.058045 2.438012 + 17 O 1.201470 2.739633 3.847820 3.897959 4.985410 + 18 O 1.330141 3.604810 4.386527 3.196741 4.683199 + 19 H 1.862860 3.782505 4.236234 2.907004 4.299536 + 20 H 3.225093 4.794683 4.252861 4.766989 5.312022 + 21 C 5.764749 6.951781 5.989967 6.349525 6.527329 + 22 H 6.355154 7.687746 6.842075 6.798334 7.100794 + 23 H 6.541153 7.442905 6.264997 6.952953 6.870562 + 24 H 5.584092 7.020472 6.156292 6.701700 7.009861 + 16 17 18 19 20 + 16 H 0.000000 + 17 O 5.298325 0.000000 + 18 O 4.592269 2.212799 0.000000 + 19 H 3.889761 2.977300 0.977140 0.000000 + 20 H 3.659809 4.134806 3.345800 2.878480 0.000000 + 21 C 4.230551 6.786496 5.617523 4.856019 2.712507 + 22 H 4.870709 7.421965 5.992497 5.181468 3.460795 + 23 H 4.460799 7.531435 6.530602 5.771169 3.490772 + 24 H 4.825757 6.494098 5.492296 4.869871 2.380208 + 21 22 23 24 + 21 C 0.000000 + 22 H 1.092624 0.000000 + 23 H 1.092246 1.754116 0.000000 + 24 H 1.090397 1.765326 1.766096 0.000000 + Stoichiometry C8H13NO2 + Framework group C1[X(C8H13NO2)] + Deg. of freedom 66 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.885352 0.992057 0.515379 + 2 6 0 -2.750828 0.018468 0.057191 + 3 6 0 -1.520062 -0.431852 -0.188610 + 4 7 0 -0.328017 0.221858 0.117081 + 5 6 0 0.865138 -0.078304 -0.676454 + 6 6 0 1.583080 1.273788 -0.823551 + 7 6 0 1.101875 2.052040 0.400352 + 8 6 0 -0.358694 1.634814 0.494817 + 9 1 0 -0.784016 1.756604 1.491108 + 10 1 0 0.615147 -0.505180 -1.648367 + 11 6 0 1.764389 -1.099917 0.020390 + 12 1 0 2.662687 1.159173 -0.884191 + 13 1 0 1.235441 1.760242 -1.734654 + 14 1 0 1.643354 1.731460 1.292583 + 15 1 0 1.221117 3.127705 0.293742 + 16 1 0 -0.976898 2.202148 -0.212198 + 17 8 0 2.752346 -1.550969 -0.493443 + 18 8 0 1.387612 -1.454691 1.245727 + 19 1 0 0.564993 -0.964145 1.439285 + 20 1 0 -1.377573 -1.410726 -0.637406 + 21 6 0 -3.984846 -0.772513 -0.246884 + 22 1 0 -4.557448 -0.982719 0.659629 + 23 1 0 -4.649671 -0.228227 -0.921244 + 24 1 0 -3.735631 -1.725255 -0.715009 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.7111853 0.7208133 0.5815726 + Standard basis: def2TZVPP (5D, 7F) + There are 591 symmetry adapted cartesian basis functions of A symmetry. + There are 523 symmetry adapted basis functions of A symmetry. + 523 basis functions, 782 primitive gaussians, 591 cartesian basis functions + 42 alpha electrons 42 beta electrons + nuclear repulsion energy 641.0627225998 Hartrees. + NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 641.0618155084 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 24. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 641.0572975533 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18781 LenP2D= 39622. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 523 RedAO= T EigKep= 7.25D-05 NBF= 523 + NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-78940.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9335088. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1756. + Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1061 256. + Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1756. + Iteration 1 A^-1*A deviation from orthogonality is 1.16D-15 for 1315 46. + Error on total polarization charges = 0.03624 + SCF Done: E(RM062X) = -517.877160603 A.U. after 1 cycles + NFock= 1 Conv=0.14D-08 -V/T= 2.0049 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.84 + (included in total energy above) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 523 + NBasis= 523 NAE= 42 NBE= 42 NFC= 0 NFV= 0 + NROrb= 523 NOA= 42 NOB= 42 NVA= 481 NVB= 481 + + **** Warning!!: The largest alpha MO coefficient is 0.22195576D+02 + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18781 LenP2D= 39622. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 25 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=111111111111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + CalDSu exits because no D1Ps are significant. + There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 72 vectors produced by pass 0 Test12= 2.69D-14 1.33D-09 XBig12= 6.73D+01 4.06D+00. + AX will form 72 AO Fock derivatives at one time. + 72 vectors produced by pass 1 Test12= 2.69D-14 1.33D-09 XBig12= 4.61D+00 2.41D-01. + 72 vectors produced by pass 2 Test12= 2.69D-14 1.33D-09 XBig12= 1.13D-01 4.18D-02. + 72 vectors produced by pass 3 Test12= 2.69D-14 1.33D-09 XBig12= 1.24D-03 3.23D-03. + 72 vectors produced by pass 4 Test12= 2.69D-14 1.33D-09 XBig12= 8.58D-06 2.00D-04. + 72 vectors produced by pass 5 Test12= 2.69D-14 1.33D-09 XBig12= 5.11D-08 1.66D-05. + 48 vectors produced by pass 6 Test12= 2.69D-14 1.33D-09 XBig12= 2.57D-10 1.59D-06. + 9 vectors produced by pass 7 Test12= 2.69D-14 1.33D-09 XBig12= 1.18D-12 6.92D-08. + 3 vectors produced by pass 8 Test12= 2.69D-14 1.33D-09 XBig12= 5.62D-15 5.09D-09. + 1 vectors produced by pass 9 Test12= 2.69D-14 1.33D-09 XBig12= 9.16D-16 2.76D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 + Solved reduced A of dimension 493 with 75 vectors. + Isotropic polarizability for W= 0.000000 134.62 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.66610 -19.61161 -14.76758 -10.66899 -10.58675 + Alpha occ. eigenvalues -- -10.56600 -10.56487 -10.54247 -10.53707 -10.52465 + Alpha occ. eigenvalues -- -10.52348 -1.23367 -1.14332 -1.07009 -0.91381 + Alpha occ. eigenvalues -- -0.85998 -0.85041 -0.76852 -0.71823 -0.69299 + Alpha occ. eigenvalues -- -0.68279 -0.63371 -0.61840 -0.58924 -0.55206 + Alpha occ. eigenvalues -- -0.54106 -0.53210 -0.51599 -0.49123 -0.48095 + Alpha occ. eigenvalues -- -0.47296 -0.45918 -0.45704 -0.43360 -0.41998 + Alpha occ. eigenvalues -- -0.41355 -0.40684 -0.40443 -0.38992 -0.37965 + Alpha occ. eigenvalues -- -0.34574 -0.25974 + Alpha virt. eigenvalues -- 0.04075 0.06470 0.06875 0.09183 0.09382 + Alpha virt. eigenvalues -- 0.09837 0.11679 0.12350 0.12738 0.14665 + Alpha virt. eigenvalues -- 0.15214 0.15450 0.15991 0.16749 0.17744 + Alpha virt. eigenvalues -- 0.18655 0.19016 0.19297 0.20504 0.21028 + Alpha virt. eigenvalues -- 0.22694 0.23613 0.24310 0.24725 0.25708 + Alpha virt. eigenvalues -- 0.26336 0.27606 0.29555 0.29691 0.30920 + Alpha virt. eigenvalues -- 0.31000 0.31973 0.32704 0.34855 0.35672 + Alpha virt. eigenvalues -- 0.36404 0.37185 0.39865 0.40108 0.40961 + Alpha virt. eigenvalues -- 0.41561 0.42002 0.42508 0.43286 0.43975 + Alpha virt. eigenvalues -- 0.44662 0.45095 0.45352 0.45748 0.46096 + Alpha virt. eigenvalues -- 0.47395 0.48342 0.48610 0.49275 0.49654 + Alpha virt. eigenvalues -- 0.50088 0.50962 0.51922 0.52870 0.53092 + Alpha virt. eigenvalues -- 0.53732 0.54330 0.55446 0.56617 0.57741 + Alpha virt. eigenvalues -- 0.58502 0.59678 0.60408 0.61534 0.63229 + Alpha virt. eigenvalues -- 0.63379 0.65170 0.65615 0.67921 0.68042 + Alpha virt. eigenvalues -- 0.68869 0.70562 0.71826 0.72968 0.75558 + Alpha virt. eigenvalues -- 0.77057 0.78021 0.80306 0.81767 0.83471 + Alpha virt. eigenvalues -- 0.83828 0.85448 0.86801 0.87319 0.87582 + Alpha virt. eigenvalues -- 0.89501 0.90393 0.91330 0.92718 0.93885 + Alpha virt. eigenvalues -- 0.95437 0.96219 0.97809 0.98478 0.99025 + Alpha virt. eigenvalues -- 0.99841 1.01351 1.01765 1.02471 1.04177 + Alpha virt. eigenvalues -- 1.04923 1.05850 1.06579 1.07819 1.09892 + Alpha virt. eigenvalues -- 1.10818 1.11981 1.12354 1.13315 1.14042 + Alpha virt. eigenvalues -- 1.15229 1.16627 1.17017 1.18211 1.18661 + Alpha virt. eigenvalues -- 1.19410 1.20775 1.21334 1.23424 1.25180 + Alpha virt. eigenvalues -- 1.26012 1.28056 1.28608 1.29321 1.30493 + Alpha virt. eigenvalues -- 1.30695 1.33262 1.34418 1.36912 1.37459 + Alpha virt. eigenvalues -- 1.39444 1.39762 1.40578 1.41389 1.43420 + Alpha virt. eigenvalues -- 1.44007 1.46418 1.47367 1.48383 1.48835 + Alpha virt. eigenvalues -- 1.49832 1.50840 1.50982 1.51782 1.53801 + Alpha virt. eigenvalues -- 1.54185 1.55268 1.56230 1.56411 1.58029 + Alpha virt. eigenvalues -- 1.58576 1.59809 1.60824 1.61407 1.64047 + Alpha virt. eigenvalues -- 1.64450 1.65464 1.67662 1.68692 1.70211 + Alpha virt. eigenvalues -- 1.71127 1.72199 1.73811 1.75442 1.77297 + Alpha virt. eigenvalues -- 1.79725 1.80568 1.81523 1.83161 1.85480 + Alpha virt. eigenvalues -- 1.87593 1.88790 1.90034 1.91030 1.95820 + Alpha virt. eigenvalues -- 1.96605 1.99039 2.00113 2.03136 2.06629 + Alpha virt. eigenvalues -- 2.08346 2.09630 2.10701 2.15421 2.16119 + Alpha virt. eigenvalues -- 2.17783 2.18741 2.21782 2.22844 2.24577 + Alpha virt. eigenvalues -- 2.27259 2.28090 2.30344 2.31659 2.35376 + Alpha virt. eigenvalues -- 2.38271 2.41168 2.44296 2.45245 2.49790 + Alpha virt. eigenvalues -- 2.51409 2.52068 2.53186 2.53831 2.54962 + Alpha virt. eigenvalues -- 2.58116 2.58385 2.60590 2.62069 2.62841 + Alpha virt. eigenvalues -- 2.64269 2.66035 2.67484 2.68369 2.71235 + Alpha virt. eigenvalues -- 2.72145 2.72849 2.73838 2.74169 2.76822 + Alpha virt. eigenvalues -- 2.77898 2.78193 2.80209 2.80783 2.82303 + Alpha virt. eigenvalues -- 2.83136 2.84755 2.86802 2.87913 2.89681 + Alpha virt. eigenvalues -- 2.91004 2.92796 2.93515 2.94675 2.94875 + Alpha virt. eigenvalues -- 2.96193 2.96753 2.98119 2.98589 2.98815 + Alpha virt. eigenvalues -- 3.00249 3.01648 3.03326 3.03451 3.04063 + Alpha virt. eigenvalues -- 3.05247 3.07197 3.07479 3.08806 3.10145 + Alpha virt. eigenvalues -- 3.11668 3.12758 3.14402 3.14984 3.16582 + Alpha virt. eigenvalues -- 3.17566 3.18451 3.19347 3.20277 3.21244 + Alpha virt. eigenvalues -- 3.21675 3.22213 3.24114 3.24930 3.25517 + Alpha virt. eigenvalues -- 3.27057 3.29381 3.29491 3.30367 3.31135 + Alpha virt. eigenvalues -- 3.32055 3.33931 3.34260 3.35049 3.35867 + Alpha virt. eigenvalues -- 3.37950 3.39273 3.41435 3.41918 3.43258 + Alpha virt. eigenvalues -- 3.44191 3.45017 3.46764 3.47370 3.48756 + Alpha virt. eigenvalues -- 3.49907 3.50429 3.52606 3.53752 3.54568 + Alpha virt. eigenvalues -- 3.55344 3.56727 3.57255 3.57907 3.58157 + Alpha virt. eigenvalues -- 3.59519 3.61002 3.62546 3.63216 3.64273 + Alpha virt. eigenvalues -- 3.65007 3.66260 3.67474 3.68756 3.70358 + Alpha virt. eigenvalues -- 3.71650 3.72509 3.74787 3.75244 3.77026 + Alpha virt. eigenvalues -- 3.78276 3.79855 3.80797 3.81377 3.83435 + Alpha virt. eigenvalues -- 3.84264 3.85621 3.85987 3.87202 3.88425 + Alpha virt. eigenvalues -- 3.89818 3.90426 3.92626 3.93233 3.94281 + Alpha virt. eigenvalues -- 3.94627 3.97180 3.97904 3.99132 4.00263 + Alpha virt. eigenvalues -- 4.01543 4.01598 4.03470 4.04677 4.05576 + Alpha virt. eigenvalues -- 4.06837 4.07651 4.08203 4.08705 4.10617 + Alpha virt. eigenvalues -- 4.11292 4.13344 4.14906 4.15601 4.16503 + Alpha virt. eigenvalues -- 4.17499 4.18319 4.18772 4.21549 4.21878 + Alpha virt. eigenvalues -- 4.25048 4.25408 4.26611 4.28270 4.30480 + Alpha virt. eigenvalues -- 4.31281 4.32575 4.33279 4.34587 4.37914 + Alpha virt. eigenvalues -- 4.38803 4.39361 4.41647 4.42009 4.42772 + Alpha virt. eigenvalues -- 4.45656 4.46670 4.48613 4.49905 4.52382 + Alpha virt. eigenvalues -- 4.54407 4.58192 4.59982 4.60572 4.62654 + Alpha virt. eigenvalues -- 4.63913 4.65596 4.66871 4.68774 4.70560 + Alpha virt. eigenvalues -- 4.70986 4.73502 4.76003 4.76553 4.78368 + Alpha virt. eigenvalues -- 4.79533 4.80043 4.82307 4.83150 4.86316 + Alpha virt. eigenvalues -- 4.86708 4.88130 4.91340 4.91643 4.93826 + Alpha virt. eigenvalues -- 4.94932 4.96005 4.98311 5.01196 5.04022 + Alpha virt. eigenvalues -- 5.07413 5.09863 5.13084 5.13938 5.14471 + Alpha virt. eigenvalues -- 5.18055 5.18824 5.20412 5.21512 5.23331 + Alpha virt. eigenvalues -- 5.24407 5.25774 5.26417 5.29359 5.31572 + Alpha virt. eigenvalues -- 5.32076 5.32662 5.33929 5.35312 5.35893 + Alpha virt. eigenvalues -- 5.38945 5.39500 5.41933 5.43549 5.46847 + Alpha virt. eigenvalues -- 5.48681 5.49906 5.54670 5.55613 5.56590 + Alpha virt. eigenvalues -- 5.57041 5.58766 5.60930 5.61976 5.63192 + Alpha virt. eigenvalues -- 5.64110 5.64479 5.66448 5.70253 5.72897 + Alpha virt. eigenvalues -- 5.75325 5.78984 5.81152 5.90366 5.92981 + Alpha virt. eigenvalues -- 5.95819 5.98981 6.07791 6.21637 6.26114 + Alpha virt. eigenvalues -- 6.34593 6.38312 6.45741 6.50662 6.61322 + Alpha virt. eigenvalues -- 6.62409 6.75583 6.77784 6.83903 6.87252 + Alpha virt. eigenvalues -- 7.00935 7.09591 7.15511 7.37752 7.51706 + Alpha virt. eigenvalues -- 23.02864 23.16267 23.48763 23.53204 23.55323 + Alpha virt. eigenvalues -- 23.57925 23.63600 23.72238 33.28798 44.08919 + Alpha virt. eigenvalues -- 44.14654 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 H 0.511308 0.424551 -0.040012 -0.003462 0.000176 -0.000140 + 2 C 0.424551 5.158581 0.599189 -0.082878 -0.010927 0.000249 + 3 C -0.040012 0.599189 4.912546 0.330640 -0.077308 0.010897 + 4 N -0.003462 -0.082878 0.330640 6.964636 0.010448 -0.021206 + 5 C 0.000176 -0.010927 -0.077308 0.010448 5.738334 0.179867 + 6 C -0.000140 0.000249 0.010897 -0.021206 0.179867 5.162364 + 7 C 0.000407 0.001233 0.005450 -0.043402 -0.021109 0.187161 + 8 C 0.003454 -0.008729 -0.080381 0.216295 -0.027694 -0.041013 + 9 H -0.003614 -0.003276 0.000942 -0.044726 0.010489 0.008203 + 10 H -0.000026 0.002728 -0.007923 -0.018423 0.419660 -0.028848 + 11 C -0.000008 0.001459 0.005321 -0.017414 0.219289 -0.018065 + 12 H 0.000004 0.000068 -0.000030 0.004489 -0.036561 0.431402 + 13 H -0.000009 -0.000017 -0.000042 0.001955 -0.049925 0.455975 + 14 H -0.000041 -0.000128 -0.000531 -0.001153 0.019311 -0.061627 + 15 H 0.000023 -0.000025 -0.000330 0.005671 0.007511 -0.037248 + 16 H -0.004262 0.007989 -0.000814 -0.046272 -0.014547 -0.006846 + 17 O 0.000000 -0.000022 -0.000388 0.009992 -0.121882 -0.007320 + 18 O 0.000019 0.001414 0.009217 -0.023088 -0.130636 -0.007897 + 19 H -0.000007 -0.002343 -0.003589 0.049185 -0.019790 0.001034 + 20 H 0.003128 -0.033626 0.419115 -0.024547 0.001635 0.000415 + 21 C -0.017305 0.277635 -0.060705 0.005130 0.000200 0.000061 + 22 H -0.001873 -0.042378 -0.005974 -0.000126 -0.000180 0.000001 + 23 H -0.002710 -0.048282 -0.001889 0.000042 0.000206 -0.000009 + 24 H 0.003885 -0.066382 0.008676 0.000399 0.000201 0.000006 + 7 8 9 10 11 12 + 1 H 0.000407 0.003454 -0.003614 -0.000026 -0.000008 0.000004 + 2 C 0.001233 -0.008729 -0.003276 0.002728 0.001459 0.000068 + 3 C 0.005450 -0.080381 0.000942 -0.007923 0.005321 -0.000030 + 4 N -0.043402 0.216295 -0.044726 -0.018423 -0.017414 0.004489 + 5 C -0.021109 -0.027694 0.010489 0.419660 0.219289 -0.036561 + 6 C 0.187161 -0.041013 0.008203 -0.028848 -0.018065 0.431402 + 7 C 5.137583 0.225952 -0.023928 0.013284 -0.004315 -0.038938 + 8 C 0.225952 5.096295 0.433120 -0.002276 -0.003850 0.009119 + 9 H -0.023928 0.433120 0.521292 -0.000708 0.001139 -0.000100 + 10 H 0.013284 -0.002276 -0.000708 0.503394 -0.046200 0.002375 + 11 C -0.004315 -0.003850 0.001139 -0.046200 4.441987 -0.002156 + 12 H -0.038938 0.009119 -0.000100 0.002375 -0.002156 0.498850 + 13 H -0.048359 0.001089 -0.000178 -0.010452 0.001004 -0.012989 + 14 H 0.455282 -0.053242 -0.007573 0.000168 -0.004640 -0.002868 + 15 H 0.443464 -0.041023 0.000046 -0.000049 0.000117 -0.001716 + 16 H -0.024066 0.422918 -0.040187 0.003066 -0.000947 -0.000414 + 17 O 0.001957 -0.000689 -0.000006 0.005930 0.728374 0.010585 + 18 O 0.006750 0.000386 0.000506 0.004523 0.375646 0.001117 + 19 H 0.000316 -0.002172 -0.002548 0.002459 -0.039924 -0.000311 + 20 H -0.000670 0.007745 -0.000370 -0.001468 -0.003673 -0.000029 + 21 C -0.000012 -0.000507 0.000071 -0.000147 -0.000013 -0.000001 + 22 H 0.000004 -0.000178 -0.000155 0.000029 -0.000004 -0.000000 + 23 H -0.000005 0.000131 0.000094 -0.000047 0.000003 0.000000 + 24 H -0.000004 0.000100 -0.000015 -0.000017 -0.000014 -0.000000 + 13 14 15 16 17 18 + 1 H -0.000009 -0.000041 0.000023 -0.004262 0.000000 0.000019 + 2 C -0.000017 -0.000128 -0.000025 0.007989 -0.000022 0.001414 + 3 C -0.000042 -0.000531 -0.000330 -0.000814 -0.000388 0.009217 + 4 N 0.001955 -0.001153 0.005671 -0.046272 0.009992 -0.023088 + 5 C -0.049925 0.019311 0.007511 -0.014547 -0.121882 -0.130636 + 6 C 0.455975 -0.061627 -0.037248 -0.006846 -0.007320 -0.007897 + 7 C -0.048359 0.455282 0.443464 -0.024066 0.001957 0.006750 + 8 C 0.001089 -0.053242 -0.041023 0.422918 -0.000689 0.000386 + 9 H -0.000178 -0.007573 0.000046 -0.040187 -0.000006 0.000506 + 10 H -0.010452 0.000168 -0.000049 0.003066 0.005930 0.004523 + 11 C 0.001004 -0.004640 0.000117 -0.000947 0.728374 0.375646 + 12 H -0.012989 -0.002868 -0.001716 -0.000414 0.010585 0.001117 + 13 H 0.526160 0.004919 -0.005419 0.000514 -0.000887 -0.000525 + 14 H 0.004919 0.525987 -0.013036 0.005407 -0.000256 0.001155 + 15 H -0.005419 -0.013036 0.514362 -0.004167 -0.000048 0.000145 + 16 H 0.000514 0.005407 -0.004167 0.564261 0.000035 -0.000133 + 17 O -0.000887 -0.000256 -0.000048 0.000035 7.833180 -0.094115 + 18 O -0.000525 0.001155 0.000145 -0.000133 -0.094115 7.851970 + 19 H -0.000062 0.000637 0.000090 0.000985 0.006272 0.320657 + 20 H 0.000022 0.000017 0.000025 0.000162 0.000051 -0.000188 + 21 C 0.000004 -0.000001 -0.000003 -0.000509 -0.000001 -0.000007 + 22 H 0.000000 -0.000000 0.000000 0.000209 0.000000 -0.000003 + 23 H -0.000000 0.000000 -0.000000 -0.000338 -0.000000 0.000000 + 24 H 0.000000 -0.000000 -0.000000 -0.000041 -0.000000 0.000005 + 19 20 21 22 23 24 + 1 H -0.000007 0.003128 -0.017305 -0.001873 -0.002710 0.003885 + 2 C -0.002343 -0.033626 0.277635 -0.042378 -0.048282 -0.066382 + 3 C -0.003589 0.419115 -0.060705 -0.005974 -0.001889 0.008676 + 4 N 0.049185 -0.024547 0.005130 -0.000126 0.000042 0.000399 + 5 C -0.019790 0.001635 0.000200 -0.000180 0.000206 0.000201 + 6 C 0.001034 0.000415 0.000061 0.000001 -0.000009 0.000006 + 7 C 0.000316 -0.000670 -0.000012 0.000004 -0.000005 -0.000004 + 8 C -0.002172 0.007745 -0.000507 -0.000178 0.000131 0.000100 + 9 H -0.002548 -0.000370 0.000071 -0.000155 0.000094 -0.000015 + 10 H 0.002459 -0.001468 -0.000147 0.000029 -0.000047 -0.000017 + 11 C -0.039924 -0.003673 -0.000013 -0.000004 0.000003 -0.000014 + 12 H -0.000311 -0.000029 -0.000001 -0.000000 0.000000 -0.000000 + 13 H -0.000062 0.000022 0.000004 0.000000 -0.000000 0.000000 + 14 H 0.000637 0.000017 -0.000001 -0.000000 0.000000 -0.000000 + 15 H 0.000090 0.000025 -0.000003 0.000000 -0.000000 -0.000000 + 16 H 0.000985 0.000162 -0.000509 0.000209 -0.000338 -0.000041 + 17 O 0.006272 0.000051 -0.000001 0.000000 -0.000000 -0.000000 + 18 O 0.320657 -0.000188 -0.000007 -0.000003 0.000000 0.000005 + 19 H 0.405307 0.000045 -0.000003 0.000047 -0.000011 -0.000004 + 20 H 0.000045 0.501623 -0.003729 0.000192 -0.000005 0.002150 + 21 C -0.000003 -0.003729 4.878429 0.415358 0.421984 0.436035 + 22 H 0.000047 0.000192 0.415358 0.572812 -0.035463 -0.025779 + 23 H -0.000011 -0.000005 0.421984 -0.035463 0.570451 -0.026569 + 24 H -0.000004 0.002150 0.436035 -0.025779 -0.026569 0.566869 + Mulliken charges: + 1 + 1 H 0.126512 + 2 C -0.176083 + 3 C -0.022076 + 4 N -0.272188 + 5 C -0.096768 + 6 C -0.207419 + 7 C -0.274036 + 8 C -0.154850 + 9 H 0.151479 + 10 H 0.158966 + 11 C 0.366885 + 12 H 0.138102 + 13 H 0.137222 + 14 H 0.132213 + 15 H 0.131610 + 16 H 0.137996 + 17 O -0.370763 + 18 O -0.316920 + 19 H 0.283730 + 20 H 0.131978 + 21 C -0.351964 + 22 H 0.123459 + 23 H 0.122416 + 24 H 0.100499 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 C -0.049571 + 3 C 0.109902 + 4 N -0.272188 + 5 C 0.062198 + 6 C 0.067905 + 7 C -0.010214 + 8 C 0.134625 + 11 C 0.366885 + 17 O -0.370763 + 18 O -0.033190 + 21 C -0.005590 + APT charges: + 1 + 1 H 0.047737 + 2 C -0.257295 + 3 C 0.584824 + 4 N -1.098600 + 5 C 0.327457 + 6 C 0.074568 + 7 C 0.071837 + 8 C 0.382892 + 9 H -0.025928 + 10 H -0.008658 + 11 C 1.360814 + 12 H 0.011081 + 13 H -0.015361 + 14 H -0.021245 + 15 H -0.002082 + 16 H -0.060692 + 17 O -0.976377 + 18 O -0.949795 + 19 H 0.501898 + 20 H 0.046113 + 21 C 0.085433 + 22 H -0.035767 + 23 H -0.028930 + 24 H -0.013923 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 2 C -0.209558 + 3 C 0.630938 + 4 N -1.098600 + 5 C 0.318799 + 6 C 0.070288 + 7 C 0.048510 + 8 C 0.296273 + 11 C 1.360814 + 17 O -0.976377 + 18 O -0.447898 + 21 C 0.006812 + Electronic spatial extent (au): = 2056.9271 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -3.8719 Y= 4.2205 Z= -0.0770 Tot= 5.7280 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -78.9900 YY= -68.2932 ZZ= -66.7163 + XY= 11.1274 XZ= 0.1187 YZ= 1.6654 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.6568 YY= 3.0400 ZZ= 4.6169 + XY= 11.1274 XZ= 0.1187 YZ= 1.6654 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -32.6477 YYY= 11.0176 ZZZ= 3.7608 XYY= -12.4277 + XXY= 27.6560 XXZ= 6.9784 XZZ= 2.3835 YZZ= 1.8448 + YYZ= -1.6825 XYZ= -3.6582 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1886.0350 YYYY= -683.8883 ZZZZ= -237.2249 XXXY= 62.4232 + XXXZ= 16.4483 YYYX= 19.1839 YYYZ= 2.8427 ZZZX= -4.6256 + ZZZY= -1.7774 XXYY= -457.5103 XXZZ= -355.8109 YYZZ= -158.7959 + XXYZ= -6.0533 YYXZ= 0.5330 ZZXY= 3.7661 + N-N= 6.410572975533D+02 E-N=-2.489002425417D+03 KE= 5.153665490377D+02 + Exact polarizability: 167.780 -2.596 124.141 -8.265 3.441 111.947 + Approx polarizability: 145.931 -6.862 116.849 -8.104 2.762 114.309 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19900 NPrTT= 52931 LenC2= 18781 LenP2D= 39622. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -0.0006 -0.0002 0.0008 4.8538 6.2415 14.6777 + Low frequencies --- 43.0689 76.7406 105.7732 + Diagonal vibrational polarizability: + 63.3417328 80.7617267 43.2849559 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 42.7878 76.5196 105.7624 + Red. masses -- 4.0795 5.5611 2.4738 + Frc consts -- 0.0044 0.0192 0.0163 + IR Inten -- 7.1302 1.2097 2.5403 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.03 -0.01 0.17 -0.02 0.07 -0.13 0.01 -0.17 0.34 + 2 6 -0.03 0.04 0.04 -0.02 0.04 -0.08 -0.01 -0.06 0.08 + 3 6 -0.06 0.00 -0.04 -0.02 -0.04 0.08 -0.02 0.03 -0.15 + 4 7 -0.02 -0.09 0.01 -0.01 -0.08 0.15 -0.02 -0.00 -0.13 + 5 6 -0.03 -0.08 -0.01 -0.05 -0.05 0.05 0.02 0.00 -0.06 + 6 6 -0.12 -0.05 -0.15 -0.10 -0.03 -0.02 0.02 0.01 -0.00 + 7 6 0.03 -0.09 -0.07 -0.05 -0.02 0.00 0.04 -0.06 0.05 + 8 6 0.04 -0.11 0.10 -0.02 -0.06 0.09 0.03 -0.05 0.05 + 9 1 0.17 -0.16 0.17 0.01 -0.03 0.10 0.08 -0.16 0.09 + 10 1 -0.05 -0.18 0.04 -0.12 -0.06 0.08 0.07 0.00 -0.07 + 11 6 0.07 0.04 0.04 0.05 -0.00 -0.01 -0.01 0.02 0.01 + 12 1 -0.13 0.00 -0.32 -0.10 0.01 -0.09 0.02 0.01 -0.02 + 13 1 -0.30 -0.07 -0.09 -0.18 -0.05 0.00 0.00 0.05 0.03 + 14 1 0.15 -0.10 -0.15 0.02 0.02 -0.03 0.05 -0.11 0.02 + 15 1 -0.01 -0.08 -0.05 -0.09 -0.02 -0.03 0.04 -0.05 0.11 + 16 1 -0.05 -0.07 0.22 -0.07 -0.11 0.09 0.00 0.05 0.15 + 17 8 0.19 0.21 0.12 -0.08 -0.11 -0.17 -0.04 -0.08 0.03 + 18 8 0.01 -0.06 -0.01 0.31 0.20 0.13 0.01 0.18 0.06 + 19 1 -0.06 -0.16 -0.05 0.30 0.17 0.18 -0.01 0.16 -0.00 + 20 1 -0.12 0.05 -0.16 -0.03 -0.07 0.14 -0.04 0.14 -0.39 + 21 6 -0.08 0.15 -0.04 -0.04 0.12 -0.21 -0.02 -0.02 0.03 + 22 1 -0.08 0.07 -0.06 -0.19 0.21 -0.29 0.14 -0.35 0.05 + 23 1 -0.06 0.28 0.04 0.11 0.14 -0.34 -0.16 0.17 0.31 + 24 1 -0.14 0.20 -0.17 -0.04 0.07 -0.13 -0.05 0.15 -0.33 + 4 5 6 + A A A + Frequencies -- 141.8479 159.7832 205.0729 + Red. masses -- 2.6058 2.0042 1.7095 + Frc consts -- 0.0309 0.0301 0.0424 + IR Inten -- 1.5608 0.5132 8.3395 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.09 0.15 -0.29 -0.09 0.09 -0.23 0.10 -0.12 0.25 + 2 6 0.00 0.05 -0.11 -0.03 0.02 -0.08 0.06 -0.08 0.13 + 3 6 -0.03 -0.06 -0.06 -0.01 0.03 0.02 0.04 -0.05 -0.02 + 4 7 -0.02 -0.05 -0.11 -0.01 0.03 -0.02 0.03 -0.02 -0.03 + 5 6 0.03 -0.02 -0.05 -0.03 0.01 -0.04 0.04 0.02 -0.03 + 6 6 0.04 -0.00 0.08 -0.04 -0.00 -0.07 -0.00 0.05 -0.01 + 7 6 -0.05 -0.08 0.10 0.11 -0.08 0.04 -0.05 0.05 -0.02 + 8 6 -0.06 -0.07 -0.07 0.09 -0.00 0.11 -0.02 -0.04 0.03 + 9 1 -0.17 -0.10 -0.11 0.16 -0.08 0.15 0.03 -0.11 0.06 + 10 1 0.11 0.02 -0.08 -0.06 -0.01 -0.03 0.06 0.03 -0.04 + 11 6 0.04 0.01 -0.02 -0.04 0.03 -0.01 0.00 -0.00 -0.01 + 12 1 0.04 0.00 0.15 -0.05 -0.01 -0.21 0.00 0.09 0.02 + 13 1 0.10 0.06 0.09 -0.16 0.06 0.01 0.00 0.03 -0.02 + 14 1 -0.13 -0.15 0.13 0.16 -0.21 -0.03 -0.01 0.12 -0.02 + 15 1 -0.02 -0.08 0.19 0.18 -0.08 0.14 -0.13 0.05 -0.06 + 16 1 0.03 -0.03 -0.12 0.08 0.11 0.21 -0.10 -0.05 0.09 + 17 8 0.06 0.03 0.01 -0.03 0.01 0.02 -0.00 -0.06 0.03 + 18 8 0.06 0.07 0.01 -0.06 0.07 -0.00 -0.06 0.03 -0.02 + 19 1 0.03 0.02 -0.02 -0.06 0.09 -0.04 -0.06 0.07 -0.08 + 20 1 -0.06 -0.14 0.10 0.01 -0.03 0.14 0.03 0.01 -0.14 + 21 6 -0.09 0.09 0.16 0.04 -0.11 0.00 0.00 0.07 -0.02 + 22 1 -0.07 0.42 0.25 -0.09 0.18 -0.01 -0.33 0.45 -0.15 + 23 1 -0.06 -0.04 0.03 0.11 -0.37 -0.28 0.33 0.01 -0.40 + 24 1 -0.21 -0.07 0.43 0.14 -0.26 0.36 -0.04 -0.11 0.33 + 7 8 9 + A A A + Frequencies -- 221.6075 257.5176 315.2990 + Red. masses -- 2.5240 2.7497 2.0554 + Frc consts -- 0.0730 0.1074 0.1204 + IR Inten -- 4.4351 24.7322 3.6814 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.12 -0.13 0.31 0.10 0.01 -0.08 -0.05 0.03 -0.09 + 2 6 -0.08 -0.05 0.16 0.06 -0.06 0.05 -0.04 -0.01 -0.02 + 3 6 -0.07 0.05 0.01 0.05 -0.13 0.17 -0.03 -0.03 0.05 + 4 7 -0.05 0.05 -0.03 0.04 -0.04 0.08 -0.00 -0.03 0.02 + 5 6 -0.05 -0.03 0.00 -0.03 0.01 -0.07 -0.03 -0.02 -0.03 + 6 6 0.08 -0.09 0.05 -0.01 0.01 -0.01 0.14 -0.10 0.07 + 7 6 0.07 -0.08 0.04 0.03 -0.10 0.06 0.01 0.05 -0.07 + 8 6 0.02 0.07 -0.12 -0.00 -0.00 -0.09 0.04 -0.05 0.09 + 9 1 -0.09 0.18 -0.18 -0.15 0.12 -0.17 0.19 -0.12 0.17 + 10 1 -0.04 -0.02 -0.00 -0.09 0.04 -0.06 -0.05 0.05 -0.06 + 11 6 -0.01 0.01 -0.01 -0.03 0.03 -0.05 -0.04 0.00 -0.05 + 12 1 0.07 -0.20 0.11 -0.02 -0.02 -0.07 0.14 -0.26 0.37 + 13 1 0.18 -0.03 0.04 -0.04 0.09 0.04 0.48 -0.10 -0.05 + 14 1 -0.06 -0.19 0.07 -0.06 -0.28 0.05 0.07 0.33 -0.02 + 15 1 0.22 -0.09 0.10 0.14 -0.10 0.22 -0.13 0.05 -0.30 + 16 1 0.15 0.08 -0.23 0.14 -0.06 -0.26 -0.10 -0.04 0.23 + 17 8 0.02 0.11 -0.03 0.01 0.03 0.02 0.02 0.08 -0.01 + 18 8 0.08 -0.00 0.02 -0.12 0.13 -0.06 -0.04 0.09 -0.03 + 19 1 0.06 -0.08 0.09 -0.11 0.23 -0.19 -0.07 0.08 -0.12 + 20 1 -0.07 0.12 -0.14 0.07 -0.18 0.30 -0.03 -0.06 0.12 + 21 6 -0.04 -0.04 -0.07 0.02 0.06 -0.05 -0.04 -0.01 -0.01 + 22 1 -0.32 0.10 -0.21 0.05 -0.14 -0.09 -0.02 -0.04 -0.00 + 23 1 0.18 -0.09 -0.33 0.03 0.29 0.12 -0.06 0.01 0.02 + 24 1 0.05 -0.10 0.12 -0.05 0.18 -0.32 -0.05 0.00 -0.05 + 10 11 12 + A A A + Frequencies -- 354.7714 378.9013 395.7316 + Red. masses -- 3.2209 4.1585 3.5596 + Frc consts -- 0.2388 0.3518 0.3284 + IR Inten -- 3.4604 5.5754 53.8649 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.10 0.19 0.15 -0.27 0.13 -0.22 -0.13 -0.17 0.20 + 2 6 -0.02 0.24 0.09 -0.17 -0.00 0.07 -0.09 -0.04 -0.07 + 3 6 -0.07 0.14 0.02 -0.10 0.00 0.21 -0.05 0.08 -0.12 + 4 7 0.01 -0.07 0.02 -0.03 0.08 -0.15 0.04 -0.08 0.26 + 5 6 -0.01 -0.06 -0.06 0.08 0.03 -0.07 0.02 0.02 0.04 + 6 6 -0.03 -0.03 0.03 0.02 0.10 -0.01 0.00 0.03 0.00 + 7 6 -0.11 -0.03 0.02 0.01 0.06 0.02 0.05 0.04 0.01 + 8 6 -0.07 -0.08 -0.03 0.02 0.03 0.02 0.05 0.05 -0.02 + 9 1 -0.14 -0.08 -0.06 0.07 -0.11 0.06 -0.07 0.29 -0.11 + 10 1 -0.04 -0.01 -0.07 0.15 0.05 -0.09 -0.12 0.07 0.06 + 11 6 0.03 -0.04 -0.05 0.12 -0.04 -0.04 0.09 -0.02 -0.05 + 12 1 -0.03 -0.01 0.11 0.02 0.18 -0.05 0.00 0.03 -0.05 + 13 1 0.03 -0.01 0.02 -0.04 0.11 0.01 -0.04 0.03 0.02 + 14 1 -0.13 0.01 0.04 0.03 0.04 0.00 0.05 0.04 0.01 + 15 1 -0.14 -0.03 -0.01 -0.00 0.06 0.05 0.05 0.04 -0.00 + 16 1 -0.07 -0.16 -0.09 -0.02 0.15 0.14 0.15 -0.13 -0.26 + 17 8 0.08 -0.05 0.03 0.14 -0.17 0.09 0.11 -0.10 0.03 + 18 8 -0.02 0.06 -0.05 0.05 -0.03 -0.06 -0.05 0.08 -0.09 + 19 1 -0.05 0.07 -0.16 0.07 -0.01 -0.05 -0.05 0.20 -0.29 + 20 1 -0.26 0.14 -0.04 -0.12 -0.12 0.47 -0.01 0.19 -0.34 + 21 6 0.20 -0.03 -0.01 -0.16 -0.04 -0.06 -0.15 -0.06 0.03 + 22 1 0.15 -0.19 -0.08 -0.22 -0.21 -0.15 -0.06 0.12 0.12 + 23 1 0.11 -0.27 -0.12 -0.11 0.06 -0.02 -0.19 -0.13 0.01 + 24 1 0.56 0.03 0.06 -0.10 0.05 -0.22 -0.23 -0.14 0.16 + 13 14 15 + A A A + Frequencies -- 526.3046 583.8225 615.4751 + Red. masses -- 4.8763 1.9883 4.1932 + Frc consts -- 0.7958 0.3993 0.9359 + IR Inten -- 1.4028 1.9593 9.3265 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.17 -0.09 -0.01 0.02 0.02 -0.04 0.03 -0.03 0.06 + 2 6 0.11 -0.08 -0.05 0.00 -0.01 0.01 0.00 0.01 -0.01 + 3 6 0.10 -0.00 -0.04 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 + 4 7 -0.08 0.19 -0.00 0.01 -0.02 -0.07 0.02 -0.09 0.07 + 5 6 -0.18 -0.06 -0.04 -0.02 -0.09 -0.00 -0.15 0.09 -0.20 + 6 6 -0.12 -0.15 0.05 -0.10 -0.04 0.12 0.04 0.14 -0.04 + 7 6 -0.06 -0.02 0.02 0.08 0.12 0.09 0.05 0.06 0.02 + 8 6 -0.11 0.21 0.10 0.10 -0.00 -0.04 0.07 -0.08 -0.03 + 9 1 0.02 0.11 0.17 -0.10 -0.00 -0.12 -0.04 0.04 -0.09 + 10 1 -0.34 0.05 -0.05 0.05 0.02 -0.07 -0.24 0.27 -0.25 + 11 6 -0.02 -0.13 -0.14 -0.04 -0.07 -0.02 -0.20 -0.02 -0.11 + 12 1 -0.12 -0.22 0.13 -0.11 0.06 -0.27 0.02 -0.03 0.04 + 13 1 -0.00 -0.11 0.03 -0.43 -0.03 0.25 0.20 0.29 -0.02 + 14 1 -0.14 -0.06 0.05 0.16 0.51 0.17 0.12 0.11 -0.01 + 15 1 0.18 -0.05 -0.06 -0.13 0.10 -0.32 -0.13 0.08 0.04 + 16 1 -0.18 0.29 0.22 0.24 0.02 -0.14 0.16 -0.13 -0.15 + 17 8 0.15 -0.08 0.12 0.02 0.04 -0.02 -0.05 -0.01 0.22 + 18 8 0.07 0.04 -0.08 -0.01 0.03 0.01 0.17 -0.07 0.01 + 19 1 0.07 0.00 -0.05 -0.06 -0.01 -0.07 0.08 -0.39 0.34 + 20 1 0.27 0.04 -0.07 -0.03 -0.04 0.02 -0.04 0.01 -0.08 + 21 6 0.07 0.04 0.02 0.01 0.00 -0.00 0.01 0.00 -0.00 + 22 1 0.10 0.14 0.06 -0.01 -0.02 -0.02 0.03 0.01 0.02 + 23 1 0.09 0.12 0.06 0.02 0.01 -0.01 -0.01 -0.03 -0.00 + 24 1 -0.09 0.00 0.01 0.02 0.01 -0.01 0.02 -0.01 0.02 + 16 17 18 + A A A + Frequencies -- 708.9607 751.1129 770.2019 + Red. masses -- 4.7097 1.2000 2.9214 + Frc consts -- 1.3947 0.3989 1.0211 + IR Inten -- 7.9092 91.1345 5.1800 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.29 -0.10 0.06 -0.03 -0.03 0.06 -0.15 -0.04 -0.01 + 2 6 -0.01 -0.03 -0.03 -0.00 0.00 -0.01 0.01 -0.02 -0.01 + 3 6 0.15 0.23 0.10 0.02 0.02 0.01 0.09 0.13 0.06 + 4 7 0.22 0.06 0.02 0.02 0.01 -0.01 0.08 0.04 -0.01 + 5 6 0.10 -0.11 -0.14 -0.01 0.00 -0.02 0.01 0.01 -0.02 + 6 6 0.00 0.01 -0.02 -0.02 -0.04 0.01 -0.05 -0.13 0.04 + 7 6 -0.12 -0.03 0.01 -0.00 -0.02 0.02 -0.04 -0.06 0.03 + 8 6 -0.03 -0.03 -0.01 0.00 -0.03 -0.00 0.00 -0.06 -0.01 + 9 1 -0.01 -0.18 0.02 -0.04 -0.05 -0.02 -0.13 -0.09 -0.06 + 10 1 -0.00 0.03 -0.17 0.01 -0.05 -0.00 0.03 -0.14 0.04 + 11 6 -0.13 -0.23 -0.04 0.00 0.06 0.00 0.05 0.24 0.03 + 12 1 0.03 0.26 -0.03 -0.02 -0.06 -0.01 -0.06 -0.15 -0.02 + 13 1 -0.13 -0.05 -0.00 -0.02 0.01 0.04 -0.07 -0.05 0.08 + 14 1 -0.20 -0.17 0.01 0.02 0.09 0.04 -0.01 0.19 0.10 + 15 1 -0.02 -0.03 0.14 -0.06 -0.02 -0.09 -0.12 -0.08 -0.27 + 16 1 -0.18 -0.13 0.04 0.03 -0.01 -0.01 0.05 -0.09 -0.08 + 17 8 0.01 0.11 -0.04 -0.01 0.00 0.03 -0.09 -0.06 0.06 + 18 8 -0.02 0.01 0.12 -0.01 -0.05 -0.05 0.05 0.01 -0.11 + 19 1 -0.02 0.06 0.03 0.54 0.69 0.42 -0.30 -0.61 -0.11 + 20 1 0.19 0.27 0.02 0.02 0.04 -0.03 0.13 0.14 0.03 + 21 6 -0.12 -0.06 -0.02 -0.01 -0.01 -0.01 -0.04 -0.03 -0.01 + 22 1 -0.06 0.10 0.05 0.01 0.02 0.01 -0.02 0.07 0.03 + 23 1 -0.11 0.06 0.06 -0.03 -0.01 0.01 -0.02 0.06 0.04 + 24 1 -0.36 -0.12 -0.02 -0.04 -0.02 0.01 -0.20 -0.06 -0.02 + 19 20 21 + A A A + Frequencies -- 822.1567 844.3708 891.4157 + Red. masses -- 1.5928 2.3051 2.4584 + Frc consts -- 0.6343 0.9683 1.1510 + IR Inten -- 20.2519 4.4315 13.1914 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.05 -0.32 0.72 -0.03 -0.05 0.05 0.07 0.09 -0.10 + 2 6 -0.01 0.06 -0.12 0.01 -0.02 -0.02 -0.00 0.02 0.03 + 3 6 -0.00 -0.09 0.15 0.02 0.02 0.03 -0.02 -0.04 -0.05 + 4 7 -0.01 0.01 -0.04 0.00 0.02 -0.02 0.09 -0.11 0.03 + 5 6 0.01 -0.01 -0.01 -0.12 -0.02 -0.13 0.02 -0.09 -0.15 + 6 6 0.01 0.00 0.02 -0.09 0.03 -0.07 -0.10 -0.03 0.09 + 7 6 0.02 0.01 -0.00 -0.01 0.04 0.08 0.01 0.12 -0.01 + 8 6 -0.00 0.02 -0.02 0.05 -0.01 0.04 0.02 0.14 -0.02 + 9 1 0.09 -0.01 0.02 -0.26 0.02 -0.10 0.30 -0.02 0.12 + 10 1 0.05 -0.00 -0.03 -0.20 -0.23 -0.02 0.14 -0.13 -0.17 + 11 6 0.01 0.01 0.00 0.13 0.02 0.08 0.03 0.09 0.04 + 12 1 0.00 0.01 -0.04 -0.09 -0.25 0.37 -0.09 -0.02 0.20 + 13 1 -0.05 0.01 0.04 0.45 0.21 -0.17 0.05 0.02 0.06 + 14 1 -0.04 -0.01 0.02 0.19 0.09 -0.03 -0.26 -0.23 0.03 + 15 1 0.07 0.01 0.00 -0.17 0.06 0.05 0.54 0.07 0.13 + 16 1 -0.09 0.02 0.05 0.29 0.02 -0.15 -0.30 0.01 0.18 + 17 8 -0.00 -0.00 -0.00 0.04 -0.03 -0.08 -0.05 0.00 0.01 + 18 8 -0.00 0.00 -0.00 -0.06 -0.04 0.11 0.00 -0.03 0.00 + 19 1 -0.05 -0.07 -0.02 -0.06 0.05 -0.10 0.02 -0.00 0.01 + 20 1 -0.02 0.11 -0.29 0.04 0.06 -0.04 -0.12 -0.08 0.00 + 21 6 -0.00 0.02 -0.04 0.01 -0.00 -0.01 -0.04 -0.00 0.01 + 22 1 0.23 0.10 0.13 0.05 0.07 0.03 -0.08 -0.11 -0.05 + 23 1 -0.23 -0.21 0.01 0.01 0.04 0.03 -0.03 -0.07 -0.05 + 24 1 0.04 -0.04 0.12 -0.07 -0.03 0.00 0.10 0.04 -0.00 + 22 23 24 + A A A + Frequencies -- 905.4002 941.9671 946.7604 + Red. masses -- 2.2953 1.6506 2.3439 + Frc consts -- 1.1086 0.8629 1.2378 + IR Inten -- 18.2303 13.3735 10.0126 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.07 -0.03 0.03 -0.30 -0.10 0.00 -0.08 -0.01 -0.00 + 2 6 0.01 -0.01 -0.01 -0.02 -0.05 -0.02 -0.00 -0.00 0.00 + 3 6 0.02 0.04 0.02 -0.03 0.06 0.00 -0.00 0.01 -0.00 + 4 7 0.01 -0.00 -0.07 -0.03 -0.01 0.01 0.02 -0.02 -0.01 + 5 6 -0.05 -0.04 0.18 -0.09 0.04 -0.01 -0.02 -0.07 0.03 + 6 6 -0.13 0.04 0.04 0.02 0.02 0.06 0.12 -0.05 -0.14 + 7 6 -0.01 0.10 -0.04 0.04 0.01 -0.03 0.06 0.20 0.13 + 8 6 0.14 -0.08 -0.06 0.01 -0.06 -0.09 -0.12 -0.02 0.02 + 9 1 0.13 -0.13 -0.06 0.34 -0.13 0.06 -0.32 -0.24 -0.03 + 10 1 0.04 0.01 0.13 -0.10 0.09 -0.02 -0.10 -0.25 0.13 + 11 6 -0.04 -0.02 -0.03 0.05 0.02 0.01 -0.01 0.01 0.00 + 12 1 -0.12 -0.07 0.43 -0.00 -0.10 -0.19 0.08 -0.30 -0.41 + 13 1 0.18 -0.26 -0.23 -0.11 0.17 0.18 0.01 -0.14 -0.15 + 14 1 0.06 -0.37 -0.24 -0.21 -0.01 0.11 -0.06 -0.01 0.14 + 15 1 0.04 0.13 0.45 0.10 0.00 0.00 0.12 0.22 0.42 + 16 1 0.10 -0.08 -0.03 -0.29 -0.09 0.15 -0.19 -0.10 0.02 + 17 8 -0.00 0.00 0.03 0.03 -0.02 -0.02 -0.02 0.00 0.01 + 18 8 0.02 0.04 -0.07 -0.02 -0.02 0.04 0.01 0.01 -0.04 + 19 1 0.03 0.00 0.03 -0.01 0.04 -0.02 0.01 -0.01 -0.01 + 20 1 0.03 0.04 0.02 -0.07 -0.00 0.14 -0.05 -0.00 0.00 + 21 6 0.01 -0.01 -0.01 0.11 -0.01 -0.01 0.01 -0.00 -0.00 + 22 1 0.03 0.07 0.02 0.15 0.29 0.09 0.02 0.05 0.01 + 23 1 0.01 0.05 0.03 0.18 0.28 0.15 0.02 0.04 0.03 + 24 1 -0.11 -0.04 -0.01 -0.30 -0.10 -0.04 -0.06 -0.02 -0.01 + 25 26 27 + A A A + Frequencies -- 968.6210 984.4912 995.0336 + Red. masses -- 1.8479 1.1503 1.7533 + Frc consts -- 1.0215 0.6569 1.0228 + IR Inten -- 10.3385 67.9620 3.2932 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.32 -0.10 0.02 0.07 -0.22 0.49 -0.09 -0.07 0.16 + 2 6 -0.05 -0.04 -0.02 0.00 0.01 -0.02 -0.00 0.02 -0.00 + 3 6 -0.08 -0.00 0.01 0.00 0.03 -0.09 0.01 0.02 -0.02 + 4 7 -0.03 -0.04 0.00 0.00 0.01 0.01 0.03 -0.02 -0.02 + 5 6 0.10 -0.09 -0.04 0.00 -0.03 -0.00 0.04 0.13 0.01 + 6 6 -0.00 0.02 -0.01 0.01 0.01 -0.01 -0.09 -0.04 0.03 + 7 6 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.11 0.02 -0.04 + 8 6 -0.01 0.09 0.08 0.02 0.01 -0.00 -0.12 -0.03 0.05 + 9 1 -0.19 0.18 -0.01 0.05 0.03 0.01 -0.43 -0.15 -0.07 + 10 1 0.21 -0.15 -0.04 -0.05 -0.08 0.03 0.17 0.34 -0.11 + 11 6 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.02 + 12 1 0.04 0.29 0.19 0.02 0.04 0.01 -0.10 -0.21 0.10 + 13 1 0.04 -0.10 -0.09 0.01 0.01 -0.01 0.06 -0.09 -0.05 + 14 1 0.17 0.00 -0.10 -0.02 0.02 0.03 0.26 -0.07 -0.16 + 15 1 0.02 -0.02 -0.06 -0.10 0.00 0.03 0.46 -0.04 -0.21 + 16 1 0.21 0.13 -0.08 0.03 0.03 0.01 -0.05 -0.13 -0.10 + 17 8 -0.04 0.02 0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 + 18 8 0.02 0.01 -0.04 0.00 0.00 -0.01 -0.00 -0.01 0.04 + 19 1 0.03 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 + 20 1 -0.21 -0.02 0.01 0.03 -0.34 0.73 -0.05 -0.10 0.21 + 21 6 0.14 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.00 + 22 1 0.20 0.32 0.10 -0.04 -0.02 -0.02 -0.00 0.04 0.00 + 23 1 0.19 0.28 0.16 -0.00 -0.03 -0.04 0.01 0.03 0.01 + 24 1 -0.28 -0.09 -0.02 0.04 0.03 -0.03 -0.07 -0.02 -0.02 + 28 29 30 + A A A + Frequencies -- 1058.4409 1068.3620 1111.0768 + Red. masses -- 1.7256 1.4676 1.8589 + Frc consts -- 1.1390 0.9869 1.3520 + IR Inten -- 10.5654 1.8970 15.5913 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.05 0.01 -0.01 -0.01 0.08 -0.17 -0.04 0.07 0.02 + 2 6 0.02 0.00 -0.00 0.00 -0.06 0.12 0.03 0.07 0.03 + 3 6 0.03 0.03 0.00 -0.00 0.01 -0.03 0.00 -0.03 -0.01 + 4 7 -0.02 0.01 -0.01 0.01 0.00 0.00 0.05 -0.04 -0.01 + 5 6 -0.07 -0.12 0.04 -0.00 0.00 0.00 0.06 0.05 0.08 + 6 6 0.03 0.13 0.04 -0.00 0.00 -0.00 -0.08 0.03 -0.09 + 7 6 0.10 -0.02 -0.04 0.00 -0.00 0.00 0.01 -0.06 0.08 + 8 6 -0.08 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.07 -0.06 + 9 1 -0.17 -0.18 -0.03 -0.01 -0.03 -0.00 0.21 -0.10 0.05 + 10 1 -0.24 -0.37 0.19 -0.01 -0.01 0.01 0.03 -0.23 0.21 + 11 6 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.05 -0.08 0.00 + 12 1 0.07 0.42 0.21 -0.00 0.00 0.01 -0.11 -0.36 0.12 + 13 1 0.05 0.30 0.13 0.01 0.01 -0.00 0.27 0.37 -0.04 + 14 1 0.18 0.04 -0.07 0.01 0.01 -0.00 -0.06 0.23 0.22 + 15 1 0.36 -0.08 -0.29 0.01 -0.01 -0.02 -0.06 -0.09 -0.27 + 16 1 -0.15 -0.09 0.01 -0.00 0.02 0.01 -0.15 0.16 0.14 + 17 8 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 + 18 8 0.00 0.01 -0.04 0.00 -0.00 -0.00 0.03 0.02 -0.03 + 19 1 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.03 -0.11 + 20 1 0.08 0.04 -0.00 0.00 -0.07 0.16 -0.20 -0.05 -0.05 + 21 6 -0.02 -0.00 0.01 -0.01 0.06 -0.14 -0.01 -0.06 -0.02 + 22 1 -0.05 -0.05 -0.02 0.56 0.17 0.25 -0.03 0.07 -0.00 + 23 1 -0.01 -0.03 -0.03 -0.53 -0.32 0.08 0.00 0.06 0.05 + 24 1 0.02 0.01 -0.01 0.01 -0.13 0.28 -0.23 -0.10 -0.05 + 31 32 33 + A A A + Frequencies -- 1126.4866 1178.9888 1181.4834 + Red. masses -- 2.4139 1.7026 1.4515 + Frc consts -- 1.8048 1.3944 1.1938 + IR Inten -- 8.2302 23.6495 45.3993 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.11 -0.17 -0.08 0.18 0.06 0.01 0.11 0.02 -0.01 + 2 6 -0.13 -0.17 -0.08 0.05 0.04 0.02 0.03 0.00 0.00 + 3 6 -0.04 0.04 0.02 0.01 0.02 0.00 0.03 0.04 0.02 + 4 7 -0.02 0.05 0.05 -0.09 0.02 0.09 -0.08 0.00 -0.02 + 5 6 0.10 0.01 -0.02 0.03 -0.07 -0.05 0.03 -0.04 -0.03 + 6 6 -0.07 -0.00 -0.03 -0.02 0.02 0.02 -0.02 0.05 0.04 + 7 6 0.03 0.00 0.05 0.09 -0.01 0.03 0.04 0.01 -0.06 + 8 6 -0.00 -0.05 -0.08 -0.08 -0.01 -0.11 -0.03 -0.03 0.07 + 9 1 0.11 -0.22 -0.01 0.14 -0.24 0.02 0.07 0.51 0.05 + 10 1 0.14 -0.14 0.03 0.28 0.14 -0.21 0.35 -0.13 -0.08 + 11 6 -0.03 -0.04 0.01 0.01 0.02 0.00 -0.01 -0.04 0.06 + 12 1 -0.08 -0.17 0.13 -0.02 -0.03 0.06 -0.08 -0.42 -0.17 + 13 1 0.15 0.13 -0.05 0.02 -0.22 -0.12 0.06 0.28 0.13 + 14 1 0.02 0.08 0.08 0.42 0.05 -0.15 -0.08 -0.04 -0.00 + 15 1 0.04 -0.02 -0.10 -0.38 0.06 0.18 -0.10 0.04 0.15 + 16 1 -0.13 0.03 0.10 -0.12 0.34 0.20 -0.05 -0.33 -0.16 + 17 8 -0.02 0.02 0.01 -0.00 -0.00 -0.01 -0.02 0.01 0.01 + 18 8 0.02 0.01 -0.02 -0.01 -0.00 0.00 0.02 0.01 -0.04 + 19 1 0.00 0.01 -0.07 -0.01 -0.04 0.06 0.02 0.07 -0.14 + 20 1 0.26 0.08 0.01 0.13 0.05 -0.00 0.15 0.05 0.05 + 21 6 0.05 0.15 0.07 -0.01 -0.04 -0.02 -0.01 -0.01 -0.01 + 22 1 0.06 -0.15 -0.00 -0.03 0.02 -0.01 -0.01 -0.01 -0.00 + 23 1 0.07 -0.08 -0.12 -0.02 0.01 0.03 -0.03 -0.02 0.00 + 24 1 0.60 0.28 0.09 -0.16 -0.07 -0.03 -0.05 -0.02 -0.00 + 34 35 36 + A A A + Frequencies -- 1211.0087 1214.1368 1264.4516 + Red. masses -- 1.7194 2.2587 1.2864 + Frc consts -- 1.4856 1.9617 1.2118 + IR Inten -- 103.2506 68.7232 8.5909 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.11 -0.03 -0.02 -0.35 -0.11 -0.02 -0.23 -0.01 -0.02 + 2 6 0.00 -0.02 -0.01 -0.02 -0.06 -0.03 -0.01 0.01 0.00 + 3 6 0.03 0.03 0.01 0.04 0.02 0.00 0.00 -0.04 -0.02 + 4 7 -0.02 -0.06 -0.02 0.14 -0.09 -0.05 0.05 0.04 -0.03 + 5 6 0.02 -0.06 0.05 -0.13 -0.05 0.07 0.03 0.04 -0.03 + 6 6 -0.01 0.04 -0.03 0.04 0.09 0.05 -0.03 -0.03 0.03 + 7 6 0.02 -0.01 0.02 0.02 -0.08 -0.06 0.07 -0.01 0.03 + 8 6 -0.02 0.03 0.02 -0.05 0.13 0.02 -0.06 -0.01 -0.02 + 9 1 0.10 0.26 0.04 -0.12 -0.12 0.01 0.25 0.42 0.07 + 10 1 0.16 -0.03 -0.00 0.11 0.23 -0.12 -0.40 -0.14 0.16 + 11 6 -0.01 0.06 -0.14 0.01 0.01 0.03 -0.00 0.00 -0.01 + 12 1 -0.03 -0.14 0.01 -0.02 -0.32 -0.21 -0.01 0.15 0.14 + 13 1 0.08 0.05 -0.05 -0.04 0.01 0.04 -0.05 -0.20 -0.05 + 14 1 -0.04 0.07 0.09 0.23 -0.01 -0.17 0.29 0.05 -0.07 + 15 1 0.00 -0.02 -0.05 -0.43 -0.01 0.13 -0.26 0.04 0.17 + 16 1 -0.08 -0.10 -0.03 -0.02 0.19 0.04 -0.27 -0.29 -0.06 + 17 8 0.07 -0.03 -0.04 -0.01 -0.00 0.01 -0.00 0.00 0.00 + 18 8 -0.08 0.03 0.05 0.01 -0.01 -0.02 0.00 -0.01 0.01 + 19 1 -0.05 -0.35 0.79 0.01 0.07 -0.17 0.00 0.02 -0.04 + 20 1 -0.02 0.01 0.03 -0.23 -0.03 0.01 -0.16 -0.06 -0.03 + 21 6 -0.00 0.02 0.01 -0.01 0.06 0.03 -0.00 0.01 0.00 + 22 1 -0.00 -0.04 -0.01 0.01 -0.09 0.00 -0.00 -0.01 -0.00 + 23 1 -0.02 -0.04 -0.02 0.01 -0.05 -0.07 -0.00 -0.01 -0.01 + 24 1 0.05 0.03 0.02 0.23 0.11 0.04 0.04 0.02 0.01 + 37 38 39 + A A A + Frequencies -- 1270.0793 1319.7468 1328.9887 + Red. masses -- 1.3974 1.5259 1.4742 + Frc consts -- 1.3281 1.5659 1.5341 + IR Inten -- 38.0328 23.9200 76.7936 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.01 -0.01 -0.02 0.47 0.00 -0.02 0.78 0.06 -0.00 + 2 6 0.01 -0.01 -0.00 0.01 -0.06 -0.03 -0.06 -0.05 -0.02 + 3 6 0.02 0.04 0.02 -0.01 0.10 0.05 -0.10 0.02 0.01 + 4 7 -0.03 -0.04 -0.03 -0.01 -0.08 -0.04 0.10 0.06 -0.00 + 5 6 -0.07 -0.04 0.04 -0.00 0.05 -0.02 0.01 -0.04 0.03 + 6 6 -0.00 0.02 -0.09 0.03 0.07 0.04 -0.02 -0.01 -0.01 + 7 6 0.02 -0.03 0.08 -0.07 -0.00 0.06 0.05 -0.02 -0.03 + 8 6 0.01 0.03 -0.00 -0.03 -0.00 -0.02 -0.01 0.01 0.02 + 9 1 0.12 0.15 0.03 0.21 0.18 0.05 -0.12 -0.06 -0.02 + 10 1 0.19 0.45 -0.24 -0.14 -0.25 0.15 -0.05 0.17 -0.05 + 11 6 0.02 0.01 0.04 -0.01 0.00 -0.02 0.00 0.02 -0.01 + 12 1 0.04 0.28 0.17 -0.01 -0.22 -0.16 -0.02 0.01 0.07 + 13 1 0.05 -0.26 -0.26 -0.08 -0.40 -0.17 0.03 0.12 0.04 + 14 1 -0.11 0.18 0.24 0.25 -0.02 -0.14 -0.09 0.03 0.07 + 15 1 0.11 -0.06 -0.16 0.27 -0.07 -0.21 -0.20 0.02 0.10 + 16 1 -0.23 -0.32 -0.06 0.08 0.13 0.01 -0.14 -0.20 -0.04 + 17 8 -0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 18 8 0.01 -0.01 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 + 19 1 0.02 0.11 -0.22 0.01 0.07 -0.13 -0.01 -0.04 0.08 + 20 1 0.09 0.04 0.03 -0.13 0.09 0.05 -0.29 0.00 0.00 + 21 6 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.02 -0.04 -0.02 + 22 1 -0.00 -0.03 -0.00 0.04 0.01 0.02 0.08 0.14 0.06 + 23 1 -0.01 -0.02 -0.02 0.03 0.02 -0.01 0.09 0.14 0.06 + 24 1 0.01 0.01 0.01 0.02 -0.00 0.00 0.02 -0.03 -0.02 + 40 41 42 + A A A + Frequencies -- 1333.5451 1342.3739 1352.8075 + Red. masses -- 1.7403 1.7783 1.4065 + Frc consts -- 1.8235 1.8880 1.5166 + IR Inten -- 32.4252 133.7773 20.6899 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.14 0.02 0.02 -0.08 0.05 0.02 0.05 0.03 0.00 + 2 6 -0.03 0.03 0.02 -0.05 0.05 0.03 -0.03 0.01 0.01 + 3 6 -0.02 -0.07 -0.03 -0.05 -0.09 -0.05 -0.02 -0.02 -0.01 + 4 7 0.04 0.09 0.01 0.07 0.10 0.03 0.03 0.01 -0.00 + 5 6 0.06 -0.13 0.00 -0.06 -0.01 -0.01 -0.03 -0.01 0.03 + 6 6 -0.01 0.11 0.01 0.01 0.09 0.04 0.04 -0.07 -0.03 + 7 6 -0.04 -0.00 0.02 -0.01 -0.04 0.01 -0.12 0.03 0.08 + 8 6 -0.02 -0.08 -0.00 0.04 0.01 0.01 0.03 0.02 -0.03 + 9 1 0.10 0.17 0.03 -0.09 -0.12 -0.03 0.13 0.08 0.01 + 10 1 -0.45 0.49 -0.13 0.44 -0.41 0.02 0.17 0.14 -0.09 + 11 6 0.03 0.01 0.05 -0.02 0.04 -0.09 0.00 -0.01 0.03 + 12 1 -0.07 -0.39 -0.17 -0.02 -0.20 -0.07 0.05 0.03 -0.06 + 13 1 0.08 -0.12 -0.14 -0.06 -0.35 -0.17 0.00 0.39 0.22 + 14 1 -0.03 0.00 0.01 0.00 0.01 0.02 0.59 -0.12 -0.40 + 15 1 0.26 -0.06 -0.21 0.02 -0.07 -0.13 0.14 -0.02 -0.08 + 16 1 0.16 0.14 0.01 -0.16 -0.30 -0.07 -0.19 -0.20 -0.02 + 17 8 -0.02 0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.01 + 18 8 -0.00 0.01 -0.03 0.00 -0.02 0.05 -0.00 0.01 -0.02 + 19 1 -0.00 -0.05 0.11 -0.00 0.07 -0.17 -0.01 -0.05 0.09 + 20 1 0.06 -0.06 -0.04 0.37 -0.04 -0.03 0.15 -0.00 0.00 + 21 6 0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.00 + 22 1 -0.01 0.04 -0.00 0.02 0.10 0.02 0.01 0.05 0.01 + 23 1 0.00 0.02 0.03 0.03 0.08 0.06 0.02 0.04 0.03 + 24 1 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 + 43 44 45 + A A A + Frequencies -- 1380.7571 1387.7484 1392.8058 + Red. masses -- 1.4903 2.4172 1.5830 + Frc consts -- 1.6740 2.7427 1.8093 + IR Inten -- 89.5591 398.0624 90.6297 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.11 0.06 0.02 0.08 0.03 0.01 0.04 0.03 0.03 + 2 6 -0.07 0.03 0.02 -0.04 0.02 0.01 -0.05 0.02 0.01 + 3 6 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 + 4 7 -0.02 -0.11 -0.05 0.01 -0.04 -0.00 0.10 -0.03 -0.02 + 5 6 0.07 -0.01 0.02 -0.04 0.10 -0.07 -0.09 0.03 0.02 + 6 6 -0.01 -0.01 0.00 0.01 0.03 0.04 -0.00 -0.03 -0.02 + 7 6 0.02 -0.01 -0.02 0.01 -0.04 -0.00 0.04 0.02 -0.01 + 8 6 0.01 0.07 0.01 0.05 0.07 0.01 -0.11 -0.08 0.00 + 9 1 -0.09 -0.07 -0.01 -0.15 -0.17 -0.05 0.26 0.33 0.11 + 10 1 -0.44 0.14 0.09 -0.09 -0.13 0.04 0.25 -0.08 -0.03 + 11 6 0.00 0.03 -0.05 0.01 -0.13 0.22 -0.00 -0.02 0.03 + 12 1 -0.01 -0.06 0.01 -0.00 -0.01 -0.05 0.03 0.21 0.09 + 13 1 0.00 0.09 0.06 -0.06 -0.36 -0.15 0.01 0.03 0.00 + 14 1 0.01 0.01 -0.01 -0.03 0.05 0.05 -0.10 0.06 0.10 + 15 1 -0.14 0.02 0.09 -0.07 -0.03 -0.00 0.06 0.03 0.06 + 16 1 -0.08 -0.02 0.02 -0.18 -0.19 -0.00 0.34 0.42 0.01 + 17 8 -0.02 0.00 0.01 0.03 0.00 -0.04 0.01 -0.00 -0.01 + 18 8 0.00 -0.02 0.03 -0.01 0.07 -0.12 -0.00 0.01 -0.02 + 19 1 0.01 0.07 -0.12 -0.02 -0.29 0.62 -0.01 -0.04 0.06 + 20 1 0.78 0.11 0.04 0.28 0.01 0.02 0.36 0.03 0.01 + 21 6 0.02 -0.02 -0.01 0.02 -0.01 -0.01 -0.03 -0.04 -0.01 + 22 1 -0.00 0.11 0.01 -0.02 0.06 -0.01 0.13 0.17 0.12 + 23 1 0.00 0.07 0.08 -0.02 0.02 0.05 0.13 0.20 0.04 + 24 1 -0.00 -0.02 -0.01 -0.03 -0.02 -0.01 0.23 0.03 -0.00 + 46 47 48 + A A A + Frequencies -- 1419.1761 1471.8861 1486.2621 + Red. masses -- 1.3941 1.0432 1.0888 + Frc consts -- 1.6544 1.3316 1.4171 + IR Inten -- 13.2644 10.0795 8.6866 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.12 -0.00 -0.00 0.00 -0.01 0.03 0.00 0.00 -0.00 + 2 6 0.05 0.02 0.01 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 + 3 6 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 4 7 -0.06 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 + 5 6 0.03 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 + 6 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.03 -0.02 0.05 + 7 6 -0.01 -0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.04 + 8 6 0.04 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 + 9 1 -0.09 -0.08 -0.04 0.00 -0.00 0.00 0.02 0.01 0.02 + 10 1 -0.08 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 + 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 12 1 -0.01 -0.05 -0.03 -0.00 0.00 -0.00 -0.02 0.26 -0.44 + 13 1 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.48 0.01 -0.15 + 14 1 0.01 -0.02 -0.02 0.00 -0.00 -0.00 -0.12 -0.48 -0.06 + 15 1 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.28 0.01 -0.39 + 16 1 -0.10 -0.10 0.02 0.00 0.00 -0.00 -0.00 -0.02 -0.01 + 17 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 18 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 19 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 + 20 1 -0.12 -0.02 -0.01 0.00 -0.00 0.01 0.01 0.00 0.00 + 21 6 -0.13 -0.07 -0.03 -0.00 0.02 -0.05 0.00 -0.00 -0.00 + 22 1 0.38 0.19 0.34 -0.06 -0.45 -0.17 -0.01 0.02 -0.01 + 23 1 0.36 0.41 -0.09 0.03 0.42 0.27 -0.01 0.00 0.02 + 24 1 0.53 0.09 0.02 0.05 -0.30 0.64 0.01 0.00 -0.00 + 49 50 51 + A A A + Frequencies -- 1493.0777 1494.3584 1518.3532 + Red. masses -- 1.0544 1.1037 1.0978 + Frc consts -- 1.3849 1.4521 1.4912 + IR Inten -- 11.2078 11.0995 10.3544 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.03 -0.02 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 + 2 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 3 6 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 4 7 -0.02 0.00 0.00 -0.00 0.01 0.00 0.02 -0.01 -0.00 + 5 6 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 0.01 + 6 6 0.00 0.00 -0.00 -0.04 -0.02 0.04 -0.01 -0.00 0.02 + 7 6 -0.00 -0.00 -0.00 -0.03 -0.04 -0.04 -0.01 -0.02 -0.01 + 8 6 0.00 0.00 -0.00 -0.01 0.02 0.00 0.06 -0.05 -0.02 + 9 1 0.01 -0.02 0.00 0.14 -0.18 0.08 -0.43 0.43 -0.27 + 10 1 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.02 0.01 + 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 + 12 1 0.00 -0.00 -0.00 -0.03 0.20 -0.41 -0.01 0.09 -0.15 + 13 1 0.00 0.00 0.00 0.44 0.02 -0.13 0.16 -0.00 -0.05 + 14 1 0.01 0.03 0.00 0.14 0.47 0.05 0.03 0.15 0.03 + 15 1 0.03 -0.00 0.02 0.25 -0.02 0.39 0.09 -0.02 0.12 + 16 1 0.01 -0.01 -0.01 0.11 -0.10 -0.18 -0.34 0.23 0.52 + 17 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 18 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 19 1 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 + 20 1 -0.11 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 + 21 6 0.02 -0.04 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 + 22 1 -0.43 0.44 -0.17 0.02 -0.02 0.01 -0.02 0.00 -0.01 + 23 1 -0.39 0.10 0.48 0.02 -0.00 -0.02 -0.02 -0.01 0.01 + 24 1 0.42 0.08 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 + 52 53 54 + A A A + Frequencies -- 1747.2316 1854.1715 3015.1920 + Red. masses -- 5.6506 10.2923 1.0704 + Frc consts -- 10.1635 20.8480 5.7334 + IR Inten -- 201.4672 584.8137 50.9209 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.37 0.23 0.08 -0.02 -0.01 -0.01 -0.00 0.01 0.01 + 2 6 -0.43 0.07 0.05 0.03 -0.00 -0.00 0.00 -0.00 -0.00 + 3 6 0.45 -0.07 -0.05 -0.03 -0.00 -0.00 -0.00 0.00 0.00 + 4 7 -0.08 -0.01 0.02 0.01 0.01 0.01 -0.00 0.00 0.00 + 5 6 -0.02 -0.00 -0.01 -0.05 0.04 -0.00 0.00 0.00 0.00 + 6 6 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 + 7 6 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 8 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.04 -0.04 + 9 1 -0.00 0.01 -0.02 0.00 -0.02 0.01 0.07 -0.01 -0.21 + 10 1 0.06 -0.02 -0.02 0.11 -0.10 -0.00 -0.01 -0.00 -0.01 + 11 6 0.02 -0.01 -0.01 0.61 -0.30 -0.28 0.00 -0.00 -0.00 + 12 1 0.01 0.01 -0.00 0.02 -0.03 0.01 0.01 -0.00 0.00 + 13 1 -0.00 -0.01 -0.00 -0.06 -0.07 -0.02 -0.00 0.00 -0.00 + 14 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.02 -0.06 + 15 1 0.03 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.02 0.00 + 16 1 0.01 0.04 0.04 -0.00 -0.01 -0.02 0.54 -0.50 0.64 + 17 8 -0.01 0.01 0.01 -0.38 0.18 0.18 -0.00 0.00 0.00 + 18 8 -0.00 -0.00 0.00 -0.05 0.04 -0.00 0.00 -0.00 -0.00 + 19 1 0.01 0.03 -0.07 0.03 -0.22 0.39 -0.00 0.00 0.00 + 20 1 -0.45 -0.24 -0.10 0.02 0.01 0.00 0.00 -0.01 -0.00 + 21 6 0.06 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 22 1 0.16 0.03 0.08 -0.00 0.00 0.00 -0.00 -0.00 0.01 + 23 1 0.16 0.08 -0.05 -0.00 0.00 0.00 -0.01 0.01 -0.01 + 24 1 -0.15 -0.04 -0.01 0.01 0.00 -0.00 0.00 -0.01 -0.00 + 55 56 57 + A A A + Frequencies -- 3048.8906 3079.6192 3094.4305 + Red. masses -- 1.0368 1.0680 1.0700 + Frc consts -- 5.6782 5.9675 6.0366 + IR Inten -- 51.1013 16.6832 11.7985 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 4 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.04 + 6 6 0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 0.02 -0.05 + 7 6 0.00 0.00 0.00 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 + 8 6 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.01 + 9 1 -0.00 0.00 0.00 0.07 -0.02 -0.18 0.02 -0.01 -0.06 + 10 1 0.00 0.00 0.01 0.01 0.02 0.05 -0.13 -0.21 -0.49 + 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 12 1 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.36 0.04 0.01 + 13 1 0.00 -0.00 0.00 -0.07 0.09 -0.17 0.24 -0.32 0.60 + 14 1 -0.00 0.00 -0.00 0.44 -0.27 0.73 0.07 -0.05 0.12 + 15 1 -0.00 -0.00 0.00 0.03 0.33 -0.05 0.02 0.14 -0.02 + 16 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 + 17 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 18 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 19 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 20 1 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 + 21 6 0.05 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 22 1 -0.33 -0.12 0.55 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 23 1 -0.35 0.31 -0.38 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 24 1 0.12 -0.40 -0.20 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 58 59 60 + A A A + Frequencies -- 3100.0106 3104.1059 3110.6764 + Red. masses -- 1.1008 1.0788 1.0936 + Frc consts -- 6.2326 6.1245 6.2347 + IR Inten -- 19.6545 32.8575 31.1955 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 + 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 4 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 5 6 0.00 0.00 0.00 -0.02 -0.03 -0.06 0.00 0.00 0.01 + 6 6 -0.00 -0.00 0.00 0.01 0.02 -0.03 0.00 -0.00 0.00 + 7 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 + 8 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.08 + 9 1 0.01 -0.00 -0.01 -0.02 0.00 0.04 -0.37 0.10 0.87 + 10 1 -0.00 -0.00 -0.01 0.20 0.31 0.73 -0.02 -0.03 -0.06 + 11 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 12 1 0.01 -0.00 -0.00 -0.28 0.03 0.01 -0.02 0.00 0.00 + 13 1 -0.00 0.01 -0.01 0.16 -0.21 0.40 -0.01 0.01 -0.03 + 14 1 -0.00 0.00 -0.00 0.02 -0.01 0.03 0.08 -0.05 0.13 + 15 1 -0.00 -0.00 0.00 0.01 0.10 -0.01 0.01 0.11 -0.01 + 16 1 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.12 -0.10 0.12 + 17 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 18 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 19 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 20 1 -0.00 0.00 0.00 0.01 -0.04 -0.02 -0.00 0.01 0.00 + 21 6 -0.00 0.04 -0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 22 1 -0.37 -0.12 0.57 -0.00 -0.00 0.01 -0.01 -0.00 0.01 + 23 1 0.44 -0.36 0.43 0.01 -0.01 0.01 0.01 -0.00 0.00 + 24 1 -0.01 0.05 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 + 61 62 63 + A A A + Frequencies -- 3131.5033 3151.1470 3160.1013 + Red. masses -- 1.1011 1.0993 1.1046 + Frc consts -- 6.3620 6.4312 6.4992 + IR Inten -- 21.7456 22.0685 15.3062 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.02 -0.11 -0.05 0.00 0.00 0.00 0.00 -0.00 0.00 + 2 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 4 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 6 6 0.00 0.00 -0.00 -0.03 0.01 -0.00 -0.08 0.02 -0.03 + 7 6 -0.00 0.00 -0.00 0.00 -0.08 0.03 -0.01 0.03 -0.02 + 8 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 9 1 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.01 0.00 0.02 + 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.04 + 11 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 12 1 -0.00 -0.00 -0.00 0.34 -0.04 -0.02 0.81 -0.08 -0.04 + 13 1 0.00 -0.00 0.00 0.02 -0.03 0.05 0.14 -0.20 0.38 + 14 1 0.00 -0.00 0.00 -0.16 0.08 -0.26 0.10 -0.05 0.16 + 15 1 0.00 0.00 -0.00 0.10 0.87 -0.09 -0.03 -0.28 0.03 + 16 1 0.00 -0.00 0.00 -0.03 0.02 -0.03 0.01 -0.01 0.01 + 17 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 18 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 19 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 20 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 + 21 6 0.04 -0.07 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 + 22 1 -0.14 -0.07 0.24 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 23 1 -0.20 0.17 -0.23 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 24 1 -0.20 0.77 0.38 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 64 65 66 + A A A + Frequencies -- 3171.8378 3188.4952 3586.6726 + Red. masses -- 1.0920 1.0882 1.0650 + Frc consts -- 6.4726 6.5185 8.0718 + IR Inten -- 6.5760 20.9564 474.9432 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.01 -0.11 -0.05 -0.12 0.88 0.41 -0.00 0.00 0.00 + 2 6 -0.01 0.01 0.01 0.01 -0.08 -0.04 0.00 -0.00 -0.00 + 3 6 0.02 -0.08 -0.04 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 + 4 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 6 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 7 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 9 1 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 + 10 1 0.01 0.02 0.05 0.00 0.00 0.01 -0.00 0.00 0.00 + 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 + 12 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 13 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 + 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 15 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 16 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 + 17 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 18 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.03 0.01 + 19 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.84 -0.47 -0.26 + 20 1 -0.13 0.89 0.41 -0.02 0.11 0.05 0.00 0.00 0.00 + 21 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 + 22 1 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.00 0.00 -0.00 + 23 1 0.01 -0.00 0.01 -0.03 0.02 -0.03 0.00 0.00 0.00 + 24 1 0.00 -0.00 -0.00 -0.02 0.09 0.05 -0.00 0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 1 and mass 1.00783 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 7 and mass 14.00307 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 6 and mass 12.00000 + Atom 12 has atomic number 1 and mass 1.00783 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 1 and mass 1.00783 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 8 and mass 15.99491 + Atom 18 has atomic number 8 and mass 15.99491 + Atom 19 has atomic number 1 and mass 1.00783 + Atom 20 has atomic number 1 and mass 1.00783 + Atom 21 has atomic number 6 and mass 12.00000 + Atom 22 has atomic number 1 and mass 1.00783 + Atom 23 has atomic number 1 and mass 1.00783 + Atom 24 has atomic number 1 and mass 1.00783 + Molecular mass: 155.09463 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 1054.673152503.756813103.20874 + X 0.99902 0.04426 0.00094 + Y -0.04427 0.99888 0.01675 + Z -0.00020 -0.01677 0.99986 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.08212 0.03459 0.02791 + Rotational constants (GHZ): 1.71119 0.72081 0.58157 + Zero-point vibrational energy 543476.5 (Joules/Mol) + 129.89401 (Kcal/Mol) + Warning -- explicit consideration of 15 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 61.56 110.09 152.17 204.09 229.89 + (Kelvin) 295.05 318.84 370.51 453.64 510.44 + 545.15 569.37 757.23 839.99 885.53 + 1020.04 1080.68 1108.15 1182.90 1214.86 + 1282.55 1302.67 1355.28 1362.18 1393.63 + 1416.46 1431.63 1522.86 1537.13 1598.59 + 1620.76 1696.30 1699.89 1742.37 1746.87 + 1819.26 1827.36 1898.82 1912.12 1918.67 + 1931.38 1946.39 1986.60 1996.66 2003.94 + 2041.88 2117.72 2138.40 2148.21 2150.05 + 2184.57 2513.88 2667.74 4338.19 4386.67 + 4430.89 4452.20 4460.22 4466.12 4475.57 + 4505.53 4533.80 4546.68 4563.57 4587.53 + 5160.42 + + Zero-point correction= 0.206999 (Hartree/Particle) + Thermal correction to Energy= 0.218006 + Thermal correction to Enthalpy= 0.218950 + Thermal correction to Gibbs Free Energy= 0.169674 + Sum of electronic and zero-point Energies= -517.670161 + Sum of electronic and thermal Energies= -517.659154 + Sum of electronic and thermal Enthalpies= -517.658210 + Sum of electronic and thermal Free Energies= -517.707486 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 136.801 40.870 103.710 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 41.026 + Rotational 0.889 2.981 30.484 + Vibrational 135.023 34.908 32.201 + Vibration 1 0.595 1.980 5.126 + Vibration 2 0.599 1.965 3.978 + Vibration 3 0.605 1.945 3.345 + Vibration 4 0.615 1.911 2.779 + Vibration 5 0.622 1.892 2.552 + Vibration 6 0.640 1.833 2.087 + Vibration 7 0.648 1.808 1.946 + Vibration 8 0.667 1.750 1.679 + Vibration 9 0.703 1.644 1.334 + Vibration 10 0.731 1.565 1.145 + Vibration 11 0.749 1.515 1.044 + Vibration 12 0.762 1.479 0.978 + Vibration 13 0.881 1.192 0.596 + Vibration 14 0.941 1.066 0.478 + Vibration 15 0.975 0.999 0.424 + Q Log10(Q) Ln(Q) + Total Bot 0.902374D-78 -78.044614 -179.704364 + Total V=0 0.147355D+18 17.168364 39.531618 + Vib (Bot) 0.115993D-91 -91.935569 -211.689470 + Vib (Bot) 1 0.483448D+01 0.684350 1.575774 + Vib (Bot) 2 0.269280D+01 0.430204 0.990581 + Vib (Bot) 3 0.193824D+01 0.287406 0.661778 + Vib (Bot) 4 0.143276D+01 0.156173 0.359601 + Vib (Bot) 5 0.126533D+01 0.102204 0.235334 + Vib (Bot) 6 0.970407D+00 -0.013046 -0.030040 + Vib (Bot) 7 0.891982D+00 -0.049644 -0.114310 + Vib (Bot) 8 0.755163D+00 -0.121959 -0.280822 + Vib (Bot) 9 0.597869D+00 -0.223394 -0.514384 + Vib (Bot) 10 0.518433D+00 -0.285307 -0.656944 + Vib (Bot) 11 0.477549D+00 -0.320982 -0.739087 + Vib (Bot) 12 0.451799D+00 -0.345055 -0.794518 + Vib (Bot) 13 0.304916D+00 -0.515820 -1.187720 + Vib (Bot) 14 0.260007D+00 -0.585015 -1.347046 + Vib (Bot) 15 0.238740D+00 -0.622076 -1.432382 + Vib (V=0) 0.189412D+04 3.277409 7.546512 + Vib (V=0) 1 0.536027D+01 0.729187 1.679015 + Vib (V=0) 2 0.323883D+01 0.510388 1.175211 + Vib (V=0) 3 0.250169D+01 0.398233 0.916966 + Vib (V=0) 4 0.201750D+01 0.304813 0.701857 + Vib (V=0) 5 0.186054D+01 0.269639 0.620866 + Vib (V=0) 6 0.159165D+01 0.201846 0.464768 + Vib (V=0) 7 0.152256D+01 0.182575 0.420394 + Vib (V=0) 8 0.140569D+01 0.147889 0.340527 + Vib (V=0) 9 0.127939D+01 0.107003 0.246383 + Vib (V=0) 10 0.122026D+01 0.086452 0.199063 + Vib (V=0) 11 0.119141D+01 0.076063 0.175141 + Vib (V=0) 12 0.117389D+01 0.069626 0.160320 + Vib (V=0) 13 0.108564D+01 0.035686 0.082169 + Vib (V=0) 14 0.106356D+01 0.026763 0.061625 + Vib (V=0) 15 0.105407D+01 0.022871 0.052661 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.759187D+08 7.880349 18.145174 + Rotational 0.102472D+07 6.010606 13.839932 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000001884 -0.000002051 -0.000000974 + 2 6 -0.000011294 -0.000000372 -0.000000899 + 3 6 0.000001330 -0.000003193 -0.000002980 + 4 7 -0.000001040 0.000008636 -0.000008031 + 5 6 0.000012440 0.000022462 -0.000007465 + 6 6 -0.000011618 -0.000010694 0.000011788 + 7 6 0.000001875 0.000008524 -0.000005387 + 8 6 -0.000002623 -0.000020480 0.000011427 + 9 1 -0.000000190 0.000001454 -0.000004781 + 10 1 -0.000001291 -0.000001274 0.000006641 + 11 6 -0.000005966 -0.000007546 -0.000017878 + 12 1 0.000001485 0.000006281 0.000003137 + 13 1 -0.000002064 0.000006593 0.000001557 + 14 1 -0.000000001 -0.000001562 0.000001978 + 15 1 0.000000017 0.000000113 0.000002261 + 16 1 -0.000003283 0.000003471 -0.000003581 + 17 8 0.000012164 -0.000001599 0.000016809 + 18 8 0.000000456 0.000014285 0.000014535 + 19 1 0.000006448 -0.000005326 0.000001484 + 20 1 0.000001286 -0.000000776 -0.000000680 + 21 6 0.000003117 -0.000002054 -0.000006320 + 22 1 0.000000204 -0.000007950 -0.000004419 + 23 1 -0.000002716 -0.000003627 -0.000007165 + 24 1 -0.000000621 -0.000003313 -0.000001055 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000022462 RMS 0.000007304 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000016545 RMS 0.000003067 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00101 0.00242 0.00430 0.00562 0.00753 + Eigenvalues --- 0.00947 0.01609 0.02160 0.02356 0.02803 + Eigenvalues --- 0.03256 0.03378 0.04017 0.04067 0.04467 + Eigenvalues --- 0.04632 0.04736 0.05103 0.05510 0.05698 + Eigenvalues --- 0.05745 0.05785 0.05983 0.06457 0.06822 + Eigenvalues --- 0.07562 0.09008 0.09597 0.10885 0.11902 + Eigenvalues --- 0.12304 0.13069 0.14231 0.14581 0.15720 + Eigenvalues --- 0.16728 0.17972 0.20526 0.22354 0.22798 + Eigenvalues --- 0.23350 0.23391 0.25518 0.25924 0.28249 + Eigenvalues --- 0.31195 0.32568 0.32740 0.33021 0.33432 + Eigenvalues --- 0.33868 0.33953 0.34215 0.34243 0.34787 + Eigenvalues --- 0.35029 0.35177 0.35257 0.35659 0.36111 + Eigenvalues --- 0.37249 0.42753 0.43394 0.50178 0.63037 + Eigenvalues --- 0.91010 + Angle between quadratic step and forces= 77.84 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00026725 RMS(Int)= 0.00000007 + Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.04920 0.00000 0.00000 0.00000 0.00000 2.04921 + R2 2.51979 -0.00001 0.00000 -0.00001 -0.00001 2.51978 + R3 2.82886 0.00000 0.00000 0.00002 0.00002 2.82887 + R4 2.63327 -0.00000 0.00000 0.00000 0.00000 2.63328 + R5 2.05269 0.00000 0.00000 0.00000 0.00000 2.05270 + R6 2.76663 -0.00001 0.00000 -0.00002 -0.00002 2.76661 + R7 2.76448 0.00001 0.00000 0.00004 0.00004 2.76452 + R8 2.90627 0.00001 0.00000 0.00010 0.00010 2.90637 + R9 2.06087 -0.00000 0.00000 -0.00002 -0.00002 2.06085 + R10 2.88945 -0.00001 0.00000 -0.00005 -0.00005 2.88940 + R11 2.88774 -0.00000 0.00000 -0.00002 -0.00002 2.88772 + R12 2.05482 -0.00000 0.00000 -0.00000 -0.00000 2.05482 + R13 2.05937 -0.00000 0.00000 -0.00001 -0.00001 2.05936 + R14 2.87603 -0.00000 0.00000 -0.00002 -0.00002 2.87601 + R15 2.06322 -0.00000 0.00000 -0.00001 -0.00001 2.06321 + R16 2.05506 0.00000 0.00000 0.00001 0.00001 2.05507 + R17 2.06000 -0.00000 0.00000 -0.00001 -0.00001 2.05998 + R18 2.07347 -0.00000 0.00000 -0.00001 -0.00001 2.07345 + R19 2.27045 -0.00002 0.00000 -0.00002 -0.00002 2.27043 + R20 2.51360 0.00001 0.00000 0.00004 0.00004 2.51364 + R21 1.84653 0.00000 0.00000 0.00001 0.00001 1.84654 + R22 2.06476 -0.00000 0.00000 -0.00001 -0.00001 2.06475 + R23 2.06405 0.00000 0.00000 0.00001 0.00001 2.06405 + R24 2.06055 -0.00000 0.00000 -0.00001 -0.00001 2.06055 + A1 2.08933 0.00000 0.00000 0.00003 0.00003 2.08935 + A2 2.04650 -0.00000 0.00000 -0.00001 -0.00001 2.04648 + A3 2.14718 -0.00000 0.00000 -0.00001 -0.00001 2.14717 + A4 2.20276 -0.00000 0.00000 -0.00000 -0.00000 2.20275 + A5 2.09622 -0.00000 0.00000 -0.00001 -0.00001 2.09621 + A6 1.98360 0.00000 0.00000 0.00001 0.00001 1.98361 + A7 2.07383 -0.00000 0.00000 -0.00003 -0.00003 2.07380 + A8 2.08497 0.00000 0.00000 -0.00001 -0.00001 2.08496 + A9 1.93378 -0.00000 0.00000 0.00001 0.00001 1.93379 + A10 1.82559 -0.00000 0.00000 -0.00001 -0.00001 1.82558 + A11 1.95679 -0.00000 0.00000 0.00001 0.00001 1.95680 + A12 1.94901 0.00000 0.00000 0.00001 0.00001 1.94902 + A13 1.94539 0.00000 0.00000 -0.00005 -0.00005 1.94534 + A14 1.93526 -0.00000 0.00000 -0.00004 -0.00004 1.93522 + A15 1.85401 0.00000 0.00000 0.00007 0.00007 1.85408 + A16 1.79685 0.00000 0.00000 0.00004 0.00004 1.79689 + A17 1.95644 -0.00000 0.00000 -0.00003 -0.00003 1.95641 + A18 1.90021 -0.00000 0.00000 -0.00003 -0.00003 1.90018 + A19 1.99435 0.00000 0.00000 0.00000 0.00000 1.99435 + A20 1.91965 0.00000 0.00000 0.00002 0.00002 1.91966 + A21 1.89352 0.00000 0.00000 0.00001 0.00001 1.89353 + A22 1.78472 -0.00000 0.00000 0.00002 0.00002 1.78475 + A23 1.92709 0.00000 0.00000 0.00002 0.00002 1.92711 + A24 1.97219 0.00000 0.00000 -0.00001 -0.00001 1.97218 + A25 1.92275 0.00000 0.00000 0.00002 0.00002 1.92277 + A26 1.96327 -0.00000 0.00000 -0.00003 -0.00003 1.96324 + A27 1.89248 -0.00000 0.00000 -0.00002 -0.00002 1.89245 + A28 1.80147 0.00000 0.00000 -0.00002 -0.00002 1.80145 + A29 1.93059 -0.00000 0.00000 -0.00004 -0.00004 1.93055 + A30 1.92287 -0.00000 0.00000 -0.00002 -0.00002 1.92285 + A31 1.98290 0.00000 0.00000 0.00001 0.00001 1.98291 + A32 1.93795 0.00000 0.00000 0.00002 0.00002 1.93797 + A33 1.88737 0.00000 0.00000 0.00005 0.00005 1.88742 + A34 2.14067 0.00000 0.00000 0.00002 0.00002 2.14069 + A35 2.01690 0.00000 0.00000 -0.00000 -0.00000 2.01689 + A36 2.12559 -0.00000 0.00000 -0.00001 -0.00001 2.12557 + A37 1.86194 -0.00001 0.00000 -0.00004 -0.00004 1.86190 + A38 1.94457 -0.00000 0.00000 -0.00001 -0.00001 1.94456 + A39 1.94321 0.00000 0.00000 0.00001 0.00001 1.94322 + A40 1.93958 -0.00000 0.00000 -0.00000 -0.00000 1.93958 + A41 1.86411 -0.00000 0.00000 -0.00000 -0.00000 1.86411 + A42 1.88375 0.00000 0.00000 0.00001 0.00001 1.88376 + A43 1.88542 -0.00000 0.00000 -0.00001 -0.00001 1.88542 + D1 0.02838 -0.00000 0.00000 -0.00002 -0.00002 0.02835 + D2 3.12994 -0.00000 0.00000 -0.00002 -0.00002 3.12992 + D3 -3.09211 -0.00000 0.00000 -0.00008 -0.00008 -3.09219 + D4 0.00945 -0.00000 0.00000 -0.00007 -0.00007 0.00938 + D5 -1.05240 0.00000 0.00000 0.00070 0.00070 -1.05171 + D6 1.02664 0.00000 0.00000 0.00069 0.00069 1.02733 + D7 3.12931 0.00000 0.00000 0.00069 0.00069 3.13000 + D8 2.06857 0.00000 0.00000 0.00075 0.00075 2.06932 + D9 -2.13557 0.00000 0.00000 0.00074 0.00074 -2.13483 + D10 -0.03290 0.00000 0.00000 0.00074 0.00074 -0.03216 + D11 -2.69181 -0.00000 0.00000 0.00000 0.00000 -2.69181 + D12 -0.23230 -0.00000 0.00000 -0.00004 -0.00004 -0.23234 + D13 0.48758 -0.00000 0.00000 0.00000 0.00000 0.48759 + D14 2.94710 -0.00000 0.00000 -0.00004 -0.00004 2.94706 + D15 2.48064 0.00000 0.00000 0.00022 0.00022 2.48087 + D16 0.37004 0.00000 0.00000 0.00028 0.00028 0.37032 + D17 -1.70833 -0.00000 0.00000 0.00017 0.00017 -1.70816 + D18 -0.03341 0.00000 0.00000 0.00026 0.00026 -0.03314 + D19 -2.14402 0.00000 0.00000 0.00032 0.00032 -2.14369 + D20 2.06081 -0.00000 0.00000 0.00021 0.00021 2.06102 + D21 -2.90242 0.00000 0.00000 -0.00014 -0.00014 -2.90256 + D22 1.25381 0.00000 0.00000 -0.00012 -0.00012 1.25370 + D23 -0.83199 0.00000 0.00000 -0.00014 -0.00014 -0.83213 + D24 -0.39290 -0.00000 0.00000 -0.00019 -0.00019 -0.39309 + D25 -2.51985 -0.00000 0.00000 -0.00017 -0.00017 -2.52002 + D26 1.67753 -0.00000 0.00000 -0.00019 -0.00019 1.67735 + D27 0.44400 -0.00000 0.00000 -0.00022 -0.00022 0.44378 + D28 2.59540 0.00000 0.00000 -0.00021 -0.00021 2.59519 + D29 -1.59277 -0.00000 0.00000 -0.00025 -0.00025 -1.59302 + D30 2.56215 -0.00000 0.00000 -0.00024 -0.00024 2.56191 + D31 -1.56964 -0.00000 0.00000 -0.00023 -0.00023 -1.56987 + D32 0.52537 -0.00000 0.00000 -0.00026 -0.00026 0.52511 + D33 -1.65940 0.00000 0.00000 -0.00021 -0.00021 -1.65960 + D34 0.49200 0.00000 0.00000 -0.00020 -0.00020 0.49180 + D35 2.58701 0.00000 0.00000 -0.00023 -0.00023 2.58678 + D36 3.05741 0.00000 0.00000 -0.00025 -0.00025 3.05716 + D37 -0.09246 -0.00000 0.00000 -0.00036 -0.00036 -0.09282 + D38 -1.19730 0.00000 0.00000 -0.00028 -0.00028 -1.19758 + D39 1.93602 -0.00000 0.00000 -0.00040 -0.00040 1.93563 + D40 0.91906 0.00000 0.00000 -0.00031 -0.00031 0.91875 + D41 -2.23080 -0.00000 0.00000 -0.00043 -0.00043 -2.23123 + D42 -0.67661 -0.00000 0.00000 0.00010 0.00010 -0.67651 + D43 1.36911 0.00000 0.00000 0.00014 0.00014 1.36925 + D44 -2.79122 0.00000 0.00000 0.00012 0.00012 -2.79110 + D45 -2.80256 0.00000 0.00000 0.00012 0.00012 -2.80245 + D46 -0.75684 0.00000 0.00000 0.00016 0.00016 -0.75669 + D47 1.36601 0.00000 0.00000 0.00014 0.00014 1.36615 + D48 1.34629 -0.00000 0.00000 0.00009 0.00009 1.34639 + D49 -2.89117 0.00000 0.00000 0.00014 0.00014 -2.89104 + D50 -0.76831 -0.00000 0.00000 0.00012 0.00012 -0.76820 + D51 0.65603 0.00000 0.00000 0.00005 0.00005 0.65608 + D52 2.74739 -0.00000 0.00000 -0.00001 -0.00001 2.74737 + D53 -1.40388 0.00000 0.00000 0.00007 0.00007 -1.40381 + D54 -1.39280 0.00000 0.00000 0.00000 0.00000 -1.39279 + D55 0.69856 -0.00000 0.00000 -0.00006 -0.00006 0.69850 + D56 2.83048 0.00000 0.00000 0.00003 0.00003 2.83051 + D57 2.77678 0.00000 0.00000 0.00004 0.00004 2.77682 + D58 -1.41505 -0.00000 0.00000 -0.00002 -0.00002 -1.41507 + D59 0.71687 0.00000 0.00000 0.00006 0.00006 0.71693 + D60 0.01213 0.00000 0.00000 0.00022 0.00022 0.01235 + D61 -3.13766 -0.00000 0.00000 0.00011 0.00011 -3.13755 + Item Value Threshold Converged? + Maximum Force 0.000017 0.000450 YES + RMS Force 0.000003 0.000300 YES + Maximum Displacement 0.001145 0.001800 YES + RMS Displacement 0.000267 0.001200 YES + Predicted change in Energy=-8.248264D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! + ! R2 R(2,3) 1.3334 -DE/DX = 0.0 ! + ! R3 R(2,21) 1.497 -DE/DX = 0.0 ! + ! R4 R(3,4) 1.3935 -DE/DX = 0.0 ! + ! R5 R(3,20) 1.0862 -DE/DX = 0.0 ! + ! R6 R(4,5) 1.464 -DE/DX = 0.0 ! + ! R7 R(4,8) 1.4629 -DE/DX = 0.0 ! + ! R8 R(5,6) 1.5379 -DE/DX = 0.0 ! + ! R9 R(5,10) 1.0906 -DE/DX = 0.0 ! + ! R10 R(5,11) 1.529 -DE/DX = 0.0 ! + ! R11 R(6,7) 1.5281 -DE/DX = 0.0 ! + ! R12 R(6,12) 1.0874 -DE/DX = 0.0 ! + ! R13 R(6,13) 1.0898 -DE/DX = 0.0 ! + ! R14 R(7,8) 1.5219 -DE/DX = 0.0 ! + ! R15 R(7,14) 1.0918 -DE/DX = 0.0 ! + ! R16 R(7,15) 1.0875 -DE/DX = 0.0 ! + ! R17 R(8,9) 1.0901 -DE/DX = 0.0 ! + ! R18 R(8,16) 1.0972 -DE/DX = 0.0 ! + ! R19 R(11,17) 1.2015 -DE/DX = 0.0 ! + ! R20 R(11,18) 1.3301 -DE/DX = 0.0 ! + ! R21 R(18,19) 0.9771 -DE/DX = 0.0 ! + ! R22 R(21,22) 1.0926 -DE/DX = 0.0 ! + ! R23 R(21,23) 1.0922 -DE/DX = 0.0 ! + ! R24 R(21,24) 1.0904 -DE/DX = 0.0 ! + ! A1 A(1,2,3) 119.7096 -DE/DX = 0.0 ! + ! A2 A(1,2,21) 117.2556 -DE/DX = 0.0 ! + ! A3 A(3,2,21) 123.0243 -DE/DX = 0.0 ! + ! A4 A(2,3,4) 126.2086 -DE/DX = 0.0 ! + ! A5 A(2,3,20) 120.1046 -DE/DX = 0.0 ! + ! A6 A(4,3,20) 113.6518 -DE/DX = 0.0 ! + ! A7 A(3,4,5) 118.8217 -DE/DX = 0.0 ! + ! A8 A(3,4,8) 119.4599 -DE/DX = 0.0 ! + ! A9 A(5,4,8) 110.7977 -DE/DX = 0.0 ! + ! A10 A(4,5,6) 104.5984 -DE/DX = 0.0 ! + ! A11 A(4,5,10) 112.1159 -DE/DX = 0.0 ! + ! A12 A(4,5,11) 111.6703 -DE/DX = 0.0 ! + ! A13 A(6,5,10) 111.4628 -DE/DX = 0.0 ! + ! A14 A(6,5,11) 110.8823 -DE/DX = 0.0 ! + ! A15 A(10,5,11) 106.227 -DE/DX = 0.0 ! + ! A16 A(5,6,7) 102.9521 -DE/DX = 0.0 ! + ! A17 A(5,6,12) 112.0958 -DE/DX = 0.0 ! + ! A18 A(5,6,13) 108.8741 -DE/DX = 0.0 ! + ! A19 A(7,6,12) 114.2676 -DE/DX = 0.0 ! + ! A20 A(7,6,13) 109.9877 -DE/DX = 0.0 ! + ! A21 A(12,6,13) 108.4909 -DE/DX = 0.0 ! + ! A22 A(6,7,8) 102.2571 -DE/DX = 0.0 ! + ! A23 A(6,7,14) 110.414 -DE/DX = 0.0 ! + ! A24 A(6,7,15) 112.9982 -DE/DX = 0.0 ! + ! A25 A(8,7,14) 110.1655 -DE/DX = 0.0 ! + ! A26 A(8,7,15) 112.4871 -DE/DX = 0.0 ! + ! A27 A(14,7,15) 108.431 -DE/DX = 0.0 ! + ! A28 A(4,8,7) 103.2166 -DE/DX = 0.0 ! + ! A29 A(4,8,9) 110.6147 -DE/DX = 0.0 ! + ! A30 A(4,8,16) 110.1721 -DE/DX = 0.0 ! + ! A31 A(7,8,9) 113.6117 -DE/DX = 0.0 ! + ! A32 A(7,8,16) 111.0365 -DE/DX = 0.0 ! + ! A33 A(9,8,16) 108.1385 -DE/DX = 0.0 ! + ! A34 A(5,11,17) 122.6515 -DE/DX = 0.0 ! + ! A35 A(5,11,18) 115.5596 -DE/DX = 0.0 ! + ! A36 A(17,11,18) 121.7872 -DE/DX = 0.0 ! + ! A37 A(11,18,19) 106.6812 -DE/DX = 0.0 ! + ! A38 A(2,21,22) 111.4159 -DE/DX = 0.0 ! + ! A39 A(2,21,23) 111.3378 -DE/DX = 0.0 ! + ! A40 A(2,21,24) 111.1298 -DE/DX = 0.0 ! + ! A41 A(22,21,23) 106.8057 -DE/DX = 0.0 ! + ! A42 A(22,21,24) 107.9307 -DE/DX = 0.0 ! + ! A43 A(23,21,24) 108.0268 -DE/DX = 0.0 ! + ! D1 D(1,2,3,4) 1.6258 -DE/DX = 0.0 ! + ! D2 D(1,2,3,20) 179.3323 -DE/DX = 0.0 ! + ! D3 D(21,2,3,4) -177.165 -DE/DX = 0.0 ! + ! D4 D(21,2,3,20) 0.5414 -DE/DX = 0.0 ! + ! D5 D(1,2,21,22) -60.2982 -DE/DX = 0.0 ! + ! D6 D(1,2,21,23) 58.8219 -DE/DX = 0.0 ! + ! D7 D(1,2,21,24) 179.2964 -DE/DX = 0.0 ! + ! D8 D(3,2,21,22) 118.5205 -DE/DX = 0.0 ! + ! D9 D(3,2,21,23) -122.3594 -DE/DX = 0.0 ! + ! D10 D(3,2,21,24) -1.8849 -DE/DX = 0.0 ! + ! D11 D(2,3,4,5) -154.2295 -DE/DX = 0.0 ! + ! D12 D(2,3,4,8) -13.3098 -DE/DX = 0.0 ! + ! D13 D(20,3,4,5) 27.9365 -DE/DX = 0.0 ! + ! D14 D(20,3,4,8) 168.8562 -DE/DX = 0.0 ! + ! D15 D(3,4,5,6) 142.1305 -DE/DX = 0.0 ! + ! D16 D(3,4,5,10) 21.2015 -DE/DX = 0.0 ! + ! D17 D(3,4,5,11) -97.8799 -DE/DX = 0.0 ! + ! D18 D(8,4,5,6) -1.9141 -DE/DX = 0.0 ! + ! D19 D(8,4,5,10) -122.843 -DE/DX = 0.0 ! + ! D20 D(8,4,5,11) 118.0756 -DE/DX = 0.0 ! + ! D21 D(3,4,8,7) -166.2965 -DE/DX = 0.0 ! + ! D22 D(3,4,8,9) 71.8383 -DE/DX = 0.0 ! + ! D23 D(3,4,8,16) -47.6695 -DE/DX = 0.0 ! + ! D24 D(5,4,8,7) -22.5113 -DE/DX = 0.0 ! + ! D25 D(5,4,8,9) -144.3765 -DE/DX = 0.0 ! + ! D26 D(5,4,8,16) 96.1157 -DE/DX = 0.0 ! + ! D27 D(4,5,6,7) 25.4395 -DE/DX = 0.0 ! + ! D28 D(4,5,6,12) 148.7055 -DE/DX = 0.0 ! + ! D29 D(4,5,6,13) -91.2592 -DE/DX = 0.0 ! + ! D30 D(10,5,6,7) 146.8004 -DE/DX = 0.0 ! + ! D31 D(10,5,6,12) -89.9336 -DE/DX = 0.0 ! + ! D32 D(10,5,6,13) 30.1017 -DE/DX = 0.0 ! + ! D33 D(11,5,6,7) -95.0763 -DE/DX = 0.0 ! + ! D34 D(11,5,6,12) 28.1897 -DE/DX = 0.0 ! + ! D35 D(11,5,6,13) 148.225 -DE/DX = 0.0 ! + ! D36 D(4,5,11,17) 175.1765 -DE/DX = 0.0 ! + ! D37 D(4,5,11,18) -5.2974 -DE/DX = 0.0 ! + ! D38 D(6,5,11,17) -68.6002 -DE/DX = 0.0 ! + ! D39 D(6,5,11,18) 110.9258 -DE/DX = 0.0 ! + ! D40 D(10,5,11,17) 52.6585 -DE/DX = 0.0 ! + ! D41 D(10,5,11,18) -127.8154 -DE/DX = 0.0 ! + ! D42 D(5,6,7,8) -38.767 -DE/DX = 0.0 ! + ! D43 D(5,6,7,14) 78.4442 -DE/DX = 0.0 ! + ! D44 D(5,6,7,15) -159.9251 -DE/DX = 0.0 ! + ! D45 D(12,6,7,8) -160.5751 -DE/DX = 0.0 ! + ! D46 D(12,6,7,14) -43.3639 -DE/DX = 0.0 ! + ! D47 D(12,6,7,15) 78.2668 -DE/DX = 0.0 ! + ! D48 D(13,6,7,8) 77.1369 -DE/DX = 0.0 ! + ! D49 D(13,6,7,14) -165.6519 -DE/DX = 0.0 ! + ! D50 D(13,6,7,15) -44.0212 -DE/DX = 0.0 ! + ! D51 D(6,7,8,4) 37.5878 -DE/DX = 0.0 ! + ! D52 D(6,7,8,9) 157.4137 -DE/DX = 0.0 ! + ! D53 D(6,7,8,16) -80.4362 -DE/DX = 0.0 ! + ! D54 D(14,7,8,4) -79.8014 -DE/DX = 0.0 ! + ! D55 D(14,7,8,9) 40.0245 -DE/DX = 0.0 ! + ! D56 D(14,7,8,16) 162.1746 -DE/DX = 0.0 ! + ! D57 D(15,7,8,4) 159.0978 -DE/DX = 0.0 ! + ! D58 D(15,7,8,9) -81.0763 -DE/DX = 0.0 ! + ! D59 D(15,7,8,16) 41.0738 -DE/DX = 0.0 ! + ! D60 D(5,11,18,19) 0.6948 -DE/DX = 0.0 ! + ! D61 D(17,11,18,19) -179.7746 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.225358D+01 0.572803D+01 0.191067D+02 + x 0.100938D+01 0.256558D+01 0.855787D+01 + y -0.190833D+01 -0.485048D+01 -0.161795D+02 + z 0.646590D+00 0.164347D+01 0.548202D+01 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.134623D+03 0.199490D+02 0.221963D+02 + aniso 0.533465D+02 0.790513D+01 0.879565D+01 + xx 0.164160D+03 0.243261D+02 0.270664D+02 + yx -0.124547D+02 -0.184560D+01 -0.205350D+01 + yy 0.123160D+03 0.182505D+02 0.203064D+02 + zx 0.670657D+01 0.993812D+00 0.110576D+01 + zy -0.912328D+01 -0.135193D+01 -0.150423D+01 + zz 0.116548D+03 0.172706D+02 0.192161D+02 + + ---------------------------------------------------------------------- + + 1 2.21256538 1.61317946 4.10300022 + 6 3.42961169 0.96484074 2.58718491 + 6 2.41799985 0.24577372 0.39426343 + 7 -0.14087043 0.28617525 -0.22596345 + 6 -1.07531509 -1.47092937 -2.14785443 + 6 -3.68836647 -2.29483868 -1.17855897 + 6 -4.48905971 -0.07711431 0.48866721 + 6 -2.01836597 0.64592328 1.77101382 + 1 -1.98294983 2.58746506 2.45858572 + 1 0.17980718 -3.08622241 -2.39822052 + 6 -1.28908276 -0.20559741 -4.73670928 + 1 -4.98789662 -2.70814883 -2.71566545 + 1 -3.46937005 -3.99279979 -0.03402566 + 1 -5.17200922 1.48597174 -0.67203217 + 1 -5.95790280 -0.57542833 1.83680245 + 1 -1.61298288 -0.61211663 3.36859352 + 8 -1.86498039 -1.34587930 -6.61368597 + 8 -0.81179088 2.26188536 -4.78052607 + 1 -0.38474974 2.74992956 -3.05162177 + 1 3.62717521 -0.38633398 -1.13932401 + 6 6.21697546 0.97403094 3.06984963 + 1 6.90385567 2.87629502 3.48556664 + 1 6.70182398 -0.20374084 4.69406037 + 1 7.25593632 0.26719234 1.43681142 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.225358D+01 0.572803D+01 0.191067D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.225358D+01 0.572803D+01 0.191067D+02 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.134623D+03 0.199490D+02 0.221963D+02 + aniso 0.533465D+02 0.790513D+01 0.879565D+01 + xx 0.142188D+03 0.210701D+02 0.234436D+02 + yx 0.104118D+02 0.154288D+01 0.171668D+01 + yy 0.115235D+03 0.170760D+02 0.189997D+02 + zx 0.196565D+02 0.291280D+01 0.324093D+01 + zy 0.129375D+02 0.191714D+01 0.213310D+01 + zz 0.146446D+03 0.217010D+02 0.241456D+02 + + ---------------------------------------------------------------------- + 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.00000046,-0.00001428,-0.00001453,-0.00000645,0.00000533,-0.00000148,- + 0.00000129,0.00000078,0.00000068,-0.00000312,0.00000205,0.00000632,-0. + 00000020,0.00000795,0.00000442,0.00000272,0.00000363,0.00000717,0.0000 + 0062,0.00000331,0.00000106\\\@ + + + EXPERIENCE IS A WONDERFUL THING. IT ENABLES + YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. + - BACK OF A SUGAR PACKET + Job cpu time: 0 days 10 hours 13 minutes 47.4 seconds. + Elapsed time: 0 days 0 hours 25 minutes 37.6 seconds. + File lengths (MBytes): RWF= 1160 Int= 0 D2E= 0 Chk= 40 Scr= 16 + Normal termination of Gaussian 16 at Mon Dec 31 14:35:08 2018. diff --git a/goodvibes/examples/gconf_ee_boltz/aminox_subs_conf713.log b/goodvibes/examples/gconf_ee_boltz/aminox_subs_conf713.log new file mode 100755 index 0000000..37f64fe --- /dev/null +++ b/goodvibes/examples/gconf_ee_boltz/aminox_subs_conf713.log @@ -0,0 +1,3929 @@ + Entering Gaussian System, Link 0=/projects/jvalegre@colostate.edu/g16/g16 + Initial command: + /projects/jvalegre@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-76679.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/" + Entering Link 1 = /projects/jvalegre@colostate.edu/g16/l1.exe PID= 76680. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 31-Dec-2018 + ****************************************** + %mem=96GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ---------------------------------------------------------------------- + #opt=(maxcycles=200) freq=noraman def2tzvpp empiricaldispersion=gd3 m0 + 62x scrf=(solvent=Chloroform,smd) + ---------------------------------------------------------------------- + 1/6=200,18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=44,7=202,11=2,25=1,30=1,70=32201,71=1,72=7,74=-55,124=31/1,2,3; + 4//1; + 5/5=2,38=5,53=7/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=44,7=202,11=2,25=1,30=1,70=32205,71=1,72=7,74=-55,124=31/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=7/2; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ------------------- + aminox_subs_conf713 + ------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O 3.3052 -0.7369 -0.0486 + N 2.4704 0.4309 -0.0242 + H -1.742 2.0645 0.0464 + H -1.3033 -2.2126 -0.0118 + H -2.7826 -0.202 0.0308 + C 1.1313 0.1954 -0.0111 + C -1.7064 -0.0908 0.0193 + C 0.5071 -1.065 -0.0192 + C 0.2682 1.3056 0.013 + C -1.127 1.1738 0.028 + C -0.886 -1.2138 -0.0044 + H 1.1484 -1.9449 -0.0378 + H 0.7167 2.2959 0.0199 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4357 estimate D2E/DX2 ! + ! R2 R(2,6) 1.3597 estimate D2E/DX2 ! + ! R3 R(3,10) 1.0825 estimate D2E/DX2 ! + ! R4 R(4,11) 1.0825 estimate D2E/DX2 ! + ! R5 R(5,7) 1.082 estimate D2E/DX2 ! + ! R6 R(6,8) 1.4065 estimate D2E/DX2 ! + ! R7 R(6,9) 1.4064 estimate D2E/DX2 ! + ! R8 R(7,10) 1.391 estimate D2E/DX2 ! + ! R9 R(7,11) 1.391 estimate D2E/DX2 ! + ! R10 R(8,11) 1.4011 estimate D2E/DX2 ! + ! R11 R(8,12) 1.089 estimate D2E/DX2 ! + ! R12 R(9,10) 1.4015 estimate D2E/DX2 ! + ! R13 R(9,13) 1.0871 estimate D2E/DX2 ! + ! A1 A(1,2,6) 115.5899 estimate D2E/DX2 ! + ! A2 A(2,6,8) 126.3141 estimate D2E/DX2 ! + ! A3 A(2,6,9) 117.893 estimate D2E/DX2 ! + ! A4 A(8,6,9) 115.7928 estimate D2E/DX2 ! + ! A5 A(5,7,10) 120.508 estimate D2E/DX2 ! + ! A6 A(5,7,11) 120.2558 estimate D2E/DX2 ! + ! A7 A(10,7,11) 119.2362 estimate D2E/DX2 ! + ! A8 A(6,8,11) 122.4364 estimate D2E/DX2 ! + ! A9 A(6,8,12) 117.5693 estimate D2E/DX2 ! + ! A10 A(11,8,12) 119.9943 estimate D2E/DX2 ! + ! A11 A(6,9,10) 122.471 estimate D2E/DX2 ! + ! A12 A(6,9,13) 117.7741 estimate D2E/DX2 ! + ! A13 A(10,9,13) 119.755 estimate D2E/DX2 ! + ! A14 A(3,10,7) 120.7619 estimate D2E/DX2 ! + ! A15 A(3,10,9) 119.2328 estimate D2E/DX2 ! + ! A16 A(7,10,9) 120.0053 estimate D2E/DX2 ! + ! A17 A(4,11,7) 121.177 estimate D2E/DX2 ! + ! A18 A(4,11,8) 118.7648 estimate D2E/DX2 ! + ! A19 A(7,11,8) 120.0582 estimate D2E/DX2 ! + ! D1 D(1,2,6,8) 0.0001 estimate D2E/DX2 ! + ! D2 D(1,2,6,9) 179.9966 estimate D2E/DX2 ! + ! D3 D(2,6,8,11) -179.9992 estimate D2E/DX2 ! + ! D4 D(2,6,8,12) -0.0042 estimate D2E/DX2 ! + ! D5 D(9,6,8,11) 0.0042 estimate D2E/DX2 ! + ! D6 D(9,6,8,12) 179.9992 estimate D2E/DX2 ! + ! D7 D(2,6,9,10) 179.9972 estimate D2E/DX2 ! + ! D8 D(2,6,9,13) 0.0012 estimate D2E/DX2 ! + ! D9 D(8,6,9,10) -0.0059 estimate D2E/DX2 ! + ! D10 D(8,6,9,13) 179.9981 estimate D2E/DX2 ! + ! D11 D(5,7,10,3) 0.002 estimate D2E/DX2 ! + ! D12 D(5,7,10,9) 179.9971 estimate D2E/DX2 ! + ! D13 D(11,7,10,3) -179.9982 estimate D2E/DX2 ! + ! D14 D(11,7,10,9) -0.0031 estimate D2E/DX2 ! + ! D15 D(5,7,11,4) 0.0026 estimate D2E/DX2 ! + ! D16 D(5,7,11,8) -179.9988 estimate D2E/DX2 ! + ! D17 D(10,7,11,4) -179.9971 estimate D2E/DX2 ! + ! D18 D(10,7,11,8) 0.0015 estimate D2E/DX2 ! + ! D19 D(6,8,11,4) 179.9965 estimate D2E/DX2 ! + ! D20 D(6,8,11,7) -0.0021 estimate D2E/DX2 ! + ! D21 D(12,8,11,4) 0.0016 estimate D2E/DX2 ! + ! D22 D(12,8,11,7) -179.9971 estimate D2E/DX2 ! + ! D23 D(6,9,10,3) -179.9993 estimate D2E/DX2 ! + ! D24 D(6,9,10,7) 0.0056 estimate D2E/DX2 ! + ! D25 D(13,9,10,3) -0.0034 estimate D2E/DX2 ! + ! D26 D(13,9,10,7) -179.9985 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 100 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 3.305200 -0.736900 -0.048600 + 2 7 0 2.470400 0.430900 -0.024200 + 3 1 0 -1.742000 2.064500 0.046400 + 4 1 0 -1.303300 -2.212600 -0.011800 + 5 1 0 -2.782600 -0.202000 0.030800 + 6 6 0 1.131300 0.195400 -0.011100 + 7 6 0 -1.706400 -0.090800 0.019300 + 8 6 0 0.507100 -1.065000 -0.019200 + 9 6 0 0.268200 1.305600 0.013000 + 10 6 0 -1.127000 1.173800 0.028000 + 11 6 0 -0.886000 -1.213800 -0.004400 + 12 1 0 1.148400 -1.944900 -0.037800 + 13 1 0 0.716700 2.295900 0.019900 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 N 1.435703 0.000000 + 3 H 5.773309 4.518622 0.000000 + 4 H 4.839144 4.607500 4.299934 0.000000 + 5 H 6.111770 5.291275 2.494016 2.496529 0.000000 + 6 C 2.365678 1.359713 3.428220 3.424287 3.934247 + 7 C 5.053532 4.209480 2.155764 2.159975 1.081991 + 8 C 2.817424 2.468256 3.854416 2.143499 3.401381 + 9 C 3.660460 2.369846 2.148941 3.853305 3.403021 + 10 C 4.827115 3.673678 1.082548 3.391220 2.152637 + 11 C 4.218477 3.737760 3.388594 1.082495 2.149900 + 12 H 2.472077 2.718877 4.943358 2.466409 4.300601 + 13 H 3.987844 2.560397 2.469707 4.940443 4.299386 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.852258 0.000000 + 8 C 1.406520 2.418704 0.000000 + 9 C 1.406438 2.418474 2.382825 0.000000 + 10 C 2.461446 1.391040 2.772136 1.401492 0.000000 + 11 C 2.460770 1.390952 1.401102 2.771255 2.399951 + 12 H 2.140535 3.404531 1.088961 3.367949 3.861096 + 13 H 2.141251 3.401140 3.367656 1.087149 2.158334 + 11 12 13 + 11 C 0.000000 + 12 H 2.162037 0.000000 + 13 H 3.858398 4.263107 0.000000 + Stoichiometry C6H5NO + Framework group C1[X(C6H5NO)] + Deg. of freedom 33 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 2.852331 0.401959 -0.000010 + 2 7 0 1.891989 -0.665275 0.000021 + 3 1 0 -2.477164 -1.817857 -0.000005 + 4 1 0 -1.562439 2.383656 0.000026 + 5 1 0 -3.257624 0.550897 -0.000010 + 6 6 0 0.587546 -0.281547 0.000016 + 7 6 0 -2.200539 0.320086 0.000000 + 8 6 0 0.108291 1.040805 -0.000017 + 9 6 0 -0.394474 -1.288376 -0.000028 + 10 6 0 -1.766277 -1.001432 0.000021 + 11 6 0 -1.259522 1.344408 -0.000004 + 12 1 0 0.844107 1.843557 0.000028 + 13 1 0 -0.059598 -2.322664 -0.000036 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.2740508 1.5760398 1.2134312 + Standard basis: def2TZVPP (5D, 7F) + There are 363 symmetry adapted cartesian basis functions of A symmetry. + There are 318 symmetry adapted basis functions of A symmetry. + 318 basis functions, 493 primitive gaussians, 363 cartesian basis functions + 28 alpha electrons 28 beta electrons + nuclear repulsion energy 319.5180944701 Hartrees. + NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 319.5178673806 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 13. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 O 1 2.0240 1.000 2.852331 0.401959 -0.000010 + 2 N 2 1.8900 1.000 1.891989 -0.665275 0.000021 + 3 H 3 1.2000 1.000 -2.477164 -1.817857 -0.000005 + 4 H 4 1.2000 1.000 -1.562439 2.383656 0.000026 + 5 H 5 1.2000 1.000 -3.257624 0.550897 -0.000010 + 6 C 6 1.8500 1.000 0.587546 -0.281547 0.000016 + 7 C 7 1.8500 1.000 -2.200539 0.320086 0.000000 + 8 C 8 1.8500 1.000 0.108291 1.040805 -0.000017 + 9 C 9 1.8500 1.000 -0.394474 -1.288376 -0.000028 + 10 C 10 1.8500 1.000 -1.766277 -1.001432 0.000021 + 11 C 11 1.8500 1.000 -1.259522 1.344408 -0.000004 + 12 H 12 1.2000 1.000 0.844107 1.843557 0.000028 + 13 H 13 1.2000 1.000 -0.059598 -2.322664 -0.000036 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 319.5148166925 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6843 LenP2D= 16139. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 318 RedAO= T EigKep= 1.07D-05 NBF= 318 + NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 4406832. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1210. + Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 805 730. + Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1210. + Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1207 999. + Error on total polarization charges = 0.02545 + SCF Done: E(RM062X) = -361.485429789 A.U. after 15 cycles + NFock= 15 Conv=0.16D-08 -V/T= 2.0061 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.91 + (included in total energy above) + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.66951 -14.87239 -10.59268 -10.57739 -10.57515 + Alpha occ. eigenvalues -- -10.57299 -10.56388 -10.56381 -1.14692 -0.99504 + Alpha occ. eigenvalues -- -0.92877 -0.86271 -0.81401 -0.71260 -0.67847 + Alpha occ. eigenvalues -- -0.60695 -0.55749 -0.55013 -0.52383 -0.50150 + Alpha occ. eigenvalues -- -0.49816 -0.45482 -0.44067 -0.43161 -0.41191 + Alpha occ. eigenvalues -- -0.33394 -0.33049 -0.32749 + Alpha virt. eigenvalues -- -0.10909 0.00226 0.04027 0.08739 0.11465 + Alpha virt. eigenvalues -- 0.12050 0.13133 0.13473 0.15479 0.17999 + Alpha virt. eigenvalues -- 0.18152 0.19986 0.22773 0.23209 0.23767 + Alpha virt. eigenvalues -- 0.24984 0.27084 0.27118 0.27686 0.28103 + Alpha virt. eigenvalues -- 0.31389 0.35173 0.35715 0.35786 0.37201 + Alpha virt. eigenvalues -- 0.37975 0.38874 0.40647 0.42533 0.43023 + Alpha virt. eigenvalues -- 0.43059 0.43980 0.44099 0.44562 0.45787 + Alpha virt. eigenvalues -- 0.49149 0.49449 0.51500 0.52006 0.52587 + Alpha virt. eigenvalues -- 0.52748 0.53507 0.55726 0.58433 0.62632 + Alpha virt. eigenvalues -- 0.64685 0.65695 0.67526 0.68074 0.69809 + Alpha virt. eigenvalues -- 0.70179 0.71542 0.72286 0.72499 0.77950 + Alpha virt. eigenvalues -- 0.78194 0.78258 0.82377 0.84033 0.85024 + Alpha virt. eigenvalues -- 0.86178 0.90851 0.93697 0.96296 0.98412 + Alpha virt. eigenvalues -- 0.98882 0.99033 1.00822 1.02672 1.06262 + Alpha virt. eigenvalues -- 1.07644 1.07821 1.13406 1.15041 1.16934 + Alpha virt. eigenvalues -- 1.17086 1.20284 1.20589 1.21809 1.22114 + Alpha virt. eigenvalues -- 1.28255 1.28385 1.30217 1.32412 1.32648 + Alpha virt. eigenvalues -- 1.33800 1.34006 1.36191 1.38901 1.39902 + Alpha virt. eigenvalues -- 1.44609 1.45791 1.49614 1.49778 1.51059 + Alpha virt. eigenvalues -- 1.52645 1.53162 1.55083 1.55832 1.58793 + Alpha virt. eigenvalues -- 1.62532 1.62785 1.63997 1.65762 1.67392 + Alpha virt. eigenvalues -- 1.69984 1.72472 1.73699 1.74583 1.79857 + Alpha virt. eigenvalues -- 1.82345 1.84027 1.88003 1.92518 1.95776 + Alpha virt. eigenvalues -- 1.97360 1.98010 1.99300 2.01570 2.03968 + Alpha virt. eigenvalues -- 2.06885 2.09378 2.12304 2.13573 2.22841 + Alpha virt. eigenvalues -- 2.26167 2.28544 2.30255 2.32118 2.36647 + Alpha virt. eigenvalues -- 2.37309 2.37717 2.41186 2.48924 2.52985 + Alpha virt. eigenvalues -- 2.58418 2.62603 2.64720 2.68558 2.69587 + Alpha virt. eigenvalues -- 2.69597 2.70908 2.71256 2.75053 2.75239 + Alpha virt. eigenvalues -- 2.77638 2.79691 2.80697 2.81540 2.84869 + Alpha virt. eigenvalues -- 2.88549 2.89946 2.91454 2.92132 2.93467 + Alpha virt. eigenvalues -- 2.96941 2.99444 3.01736 3.02218 3.03172 + Alpha virt. eigenvalues -- 3.05643 3.06128 3.07473 3.09742 3.11133 + Alpha virt. eigenvalues -- 3.12136 3.12980 3.13238 3.14701 3.16057 + Alpha virt. eigenvalues -- 3.20212 3.25336 3.26925 3.27852 3.28444 + Alpha virt. eigenvalues -- 3.29265 3.30472 3.32446 3.33767 3.34056 + Alpha virt. eigenvalues -- 3.37104 3.38084 3.39883 3.42813 3.45536 + Alpha virt. eigenvalues -- 3.48019 3.51168 3.53164 3.54042 3.58390 + Alpha virt. eigenvalues -- 3.60829 3.63077 3.70077 3.70262 3.70849 + Alpha virt. eigenvalues -- 3.71037 3.73797 3.75030 3.75885 3.77110 + Alpha virt. eigenvalues -- 3.78137 3.79996 3.80268 3.81031 3.83806 + Alpha virt. eigenvalues -- 3.85033 3.87819 3.88590 3.94610 3.94934 + Alpha virt. eigenvalues -- 3.95072 3.98388 4.04020 4.05287 4.09101 + Alpha virt. eigenvalues -- 4.09827 4.10570 4.12589 4.18033 4.19047 + Alpha virt. eigenvalues -- 4.19491 4.20042 4.24035 4.25329 4.25963 + Alpha virt. eigenvalues -- 4.28927 4.29056 4.37373 4.42562 4.48332 + Alpha virt. eigenvalues -- 4.49023 4.54420 4.57065 4.57639 4.59307 + Alpha virt. eigenvalues -- 4.61575 4.64891 4.65808 4.68527 4.70311 + Alpha virt. eigenvalues -- 4.70594 4.72758 4.74539 4.74979 4.82065 + Alpha virt. eigenvalues -- 4.84584 4.89920 4.93908 4.96467 5.03656 + Alpha virt. eigenvalues -- 5.06993 5.07432 5.12396 5.14850 5.17746 + Alpha virt. eigenvalues -- 5.18048 5.20096 5.25628 5.26744 5.29409 + Alpha virt. eigenvalues -- 5.31786 5.35507 5.37247 5.38192 5.40582 + Alpha virt. eigenvalues -- 5.49068 5.54780 5.66093 5.67342 5.74454 + Alpha virt. eigenvalues -- 5.78076 5.87071 6.00339 6.05623 6.14749 + Alpha virt. eigenvalues -- 6.26632 6.36046 6.53833 6.63769 6.65669 + Alpha virt. eigenvalues -- 6.76012 7.45150 22.67801 23.14623 23.22633 + Alpha virt. eigenvalues -- 23.25313 23.31901 24.03411 32.20837 43.71089 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 O 8.185727 0.240179 0.000007 -0.000155 0.000002 -0.091100 + 2 N 0.240179 6.444319 -0.000163 0.000023 -0.000007 0.380739 + 3 H 0.000007 -0.000163 0.457732 -0.000193 -0.001939 0.010683 + 4 H -0.000155 0.000023 -0.000193 0.450524 -0.001606 0.004102 + 5 H 0.000002 -0.000007 -0.001939 -0.001606 0.450140 -0.003107 + 6 C -0.091100 0.380739 0.010683 0.004102 -0.003107 5.516882 + 7 C 0.000950 -0.005399 -0.030598 -0.022014 0.419276 -0.179669 + 8 C 0.001822 -0.094613 -0.004502 -0.018747 0.007233 -0.062990 + 9 C 0.003944 -0.005839 -0.032648 -0.000738 0.006347 0.117548 + 10 C -0.000685 0.001680 0.426591 0.002868 -0.027517 0.159852 + 11 C -0.003122 0.018150 0.007063 0.413233 -0.029200 0.205334 + 12 H 0.029177 -0.017042 -0.000021 -0.002351 -0.000023 -0.061631 + 13 H -0.000730 0.017980 -0.004375 0.000020 -0.000056 -0.074323 + 7 8 9 10 11 12 + 1 O 0.000950 0.001822 0.003944 -0.000685 -0.003122 0.029177 + 2 N -0.005399 -0.094613 -0.005839 0.001680 0.018150 -0.017042 + 3 H -0.030598 -0.004502 -0.032648 0.426591 0.007063 -0.000021 + 4 H -0.022014 -0.018747 -0.000738 0.002868 0.413233 -0.002351 + 5 H 0.419276 0.007233 0.006347 -0.027517 -0.029200 -0.000023 + 6 C -0.179669 -0.062990 0.117548 0.159852 0.205334 -0.061631 + 7 C 4.951996 0.104357 0.066895 0.393050 0.354008 0.011084 + 8 C 0.104357 5.426388 0.256256 -0.217210 0.241636 0.433854 + 9 C 0.066895 0.256256 5.069805 0.355433 -0.200826 0.018653 + 10 C 0.393050 -0.217210 0.355433 5.050755 0.075651 -0.006427 + 11 C 0.354008 0.241636 -0.200826 0.075651 5.128868 -0.037239 + 12 H 0.011084 0.433854 0.018653 -0.006427 -0.037239 0.456906 + 13 H 0.011638 0.026417 0.431003 -0.039397 -0.008017 0.000441 + 13 + 1 O -0.000730 + 2 N 0.017980 + 3 H -0.004375 + 4 H 0.000020 + 5 H -0.000056 + 6 C -0.074323 + 7 C 0.011638 + 8 C 0.026417 + 9 C 0.431003 + 10 C -0.039397 + 11 C -0.008017 + 12 H 0.000441 + 13 H 0.472033 + Mulliken charges: + 1 + 1 O -0.366016 + 2 N 0.019992 + 3 H 0.172364 + 4 H 0.175034 + 5 H 0.180458 + 6 C 0.077679 + 7 C -0.075575 + 8 C -0.099901 + 9 C -0.085834 + 10 C -0.174644 + 11 C -0.165541 + 12 H 0.174618 + 13 H 0.167366 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.366016 + 2 N 0.019992 + 6 C 0.077679 + 7 C 0.104883 + 8 C 0.074717 + 9 C 0.081532 + 10 C -0.002280 + 11 C 0.009493 + Electronic spatial extent (au): = 916.8192 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -7.1039 Y= 0.1784 Z= -0.0000 Tot= 7.1061 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -53.2936 YY= -39.7176 ZZ= -48.3687 + XY= 0.0941 XZ= 0.0000 YZ= 0.0003 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1670 YY= 7.4091 ZZ= -1.2421 + XY= 0.0941 XZ= 0.0000 YZ= 0.0003 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -62.3671 YYY= 3.0141 ZZZ= -0.0000 XYY= -7.3814 + XXY= 1.3775 XXZ= -0.0001 XZZ= 6.9188 YZZ= 0.1170 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -896.1105 YYYY= -275.4048 ZZZZ= -52.2512 XXXY= -0.7262 + XXXZ= 0.0004 YYYX= 7.6087 YYYZ= 0.0015 ZZZX= -0.0000 + ZZZY= 0.0002 XXYY= -182.4874 XXZZ= -153.9882 YYZZ= -66.9655 + XXYZ= 0.0006 YYXZ= -0.0002 ZZXY= 0.7999 + N-N= 3.195148166925D+02 E-N=-1.481036982078D+03 KE= 3.592786322369D+02 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6843 LenP2D= 16139. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.097551564 0.125228148 0.002711959 + 2 7 0.100197291 -0.114519433 -0.002611551 + 3 1 0.000869392 -0.001072844 -0.000025100 + 4 1 -0.000267783 0.001510272 0.000023789 + 5 1 0.000022269 0.000401698 0.000003540 + 6 6 -0.032583346 -0.012714657 0.000242404 + 7 6 0.004622198 0.003516189 -0.000013834 + 8 6 -0.005271755 -0.019925239 -0.000193354 + 9 6 -0.004609737 0.015174552 0.000231918 + 10 6 0.016144306 0.001516343 -0.000164032 + 11 6 0.023832309 -0.000446467 -0.000289765 + 12 1 -0.003894740 0.003246802 0.000089084 + 13 1 -0.001508841 -0.001915363 -0.000005059 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.125228148 RMS 0.036221407 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.158628087 RMS 0.021850786 + Search for a local minimum. + Step number 1 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.02012 0.02036 0.02041 0.02056 0.02084 + Eigenvalues --- 0.02133 0.02146 0.02177 0.02208 0.02225 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.22000 0.22000 0.23454 0.25000 0.25000 + Eigenvalues --- 0.34933 0.35144 0.35688 0.35695 0.35755 + Eigenvalues --- 0.40181 0.41103 0.41693 0.44768 0.45407 + Eigenvalues --- 0.46166 0.46905 0.53005 + RFO step: Lambda=-6.12115496D-02 EMin= 2.01230582D-02 + Linear search not attempted -- first point. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.810 + Iteration 1 RMS(Cart)= 0.04072981 RMS(Int)= 0.01043898 + Iteration 2 RMS(Cart)= 0.00954613 RMS(Int)= 0.00002680 + Iteration 3 RMS(Cart)= 0.00001254 RMS(Int)= 0.00002626 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002626 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.71309 -0.15863 0.00000 -0.27742 -0.27742 2.43566 + R2 2.56949 0.00446 0.00000 0.00611 0.00611 2.57559 + R3 2.04572 -0.00138 0.00000 -0.00267 -0.00267 2.04305 + R4 2.04562 -0.00129 0.00000 -0.00250 -0.00250 2.04312 + R5 2.04467 -0.00006 0.00000 -0.00012 -0.00012 2.04454 + R6 2.65794 0.00120 0.00000 0.00213 0.00217 2.66011 + R7 2.65778 -0.00125 0.00000 -0.00183 -0.00180 2.65598 + R8 2.62869 0.00100 0.00000 0.00132 0.00127 2.62996 + R9 2.62852 0.00576 0.00000 0.00858 0.00855 2.63707 + R10 2.64770 -0.02432 0.00000 -0.03816 -0.03815 2.60955 + R11 2.05784 -0.00492 0.00000 -0.00970 -0.00970 2.04814 + R12 2.64844 -0.02129 0.00000 -0.03351 -0.03352 2.61492 + R13 2.05441 -0.00237 0.00000 -0.00465 -0.00465 2.04977 + A1 2.01742 -0.01773 0.00000 -0.04613 -0.04613 1.97129 + A2 2.20460 -0.00544 0.00000 -0.01490 -0.01495 2.18965 + A3 2.05762 -0.01363 0.00000 -0.03622 -0.03626 2.02136 + A4 2.02097 0.01907 0.00000 0.05112 0.05120 2.07217 + A5 2.10326 -0.00404 0.00000 -0.01205 -0.01201 2.09125 + A6 2.09886 -0.00323 0.00000 -0.00908 -0.00903 2.08982 + A7 2.08106 0.00727 0.00000 0.02113 0.02105 2.10211 + A8 2.13692 -0.01236 0.00000 -0.03424 -0.03418 2.10274 + A9 2.05197 0.00745 0.00000 0.02177 0.02174 2.07371 + A10 2.09430 0.00491 0.00000 0.01247 0.01244 2.10673 + A11 2.13752 -0.01091 0.00000 -0.03025 -0.03023 2.10729 + A12 2.05555 0.00606 0.00000 0.01732 0.01731 2.07285 + A13 2.09012 0.00486 0.00000 0.01293 0.01292 2.10304 + A14 2.10769 0.00116 0.00000 0.00321 0.00324 2.11093 + A15 2.08100 0.00095 0.00000 0.00241 0.00244 2.08345 + A16 2.09449 -0.00211 0.00000 -0.00562 -0.00568 2.08881 + A17 2.11494 -0.00037 0.00000 -0.00203 -0.00202 2.11291 + A18 2.07284 0.00133 0.00000 0.00418 0.00419 2.07703 + A19 2.09541 -0.00097 0.00000 -0.00215 -0.00217 2.09324 + D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D2 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 + D3 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 + D4 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00006 + D5 0.00007 -0.00000 0.00000 -0.00002 -0.00002 0.00005 + D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 + D7 3.14154 0.00000 0.00000 0.00001 0.00001 3.14156 + D8 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 + D9 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 + D10 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 + D11 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00003 + D12 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 + D13 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 + D14 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 + D15 0.00005 -0.00000 0.00000 -0.00001 -0.00001 0.00004 + D16 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 + D17 -3.14154 -0.00000 0.00000 -0.00001 -0.00001 -3.14155 + D18 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 + D19 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 + D20 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 + D21 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 + D22 -3.14154 -0.00000 0.00000 -0.00001 -0.00001 -3.14155 + D23 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 + D24 0.00010 -0.00000 0.00000 -0.00003 -0.00003 0.00007 + D25 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 + D26 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 + Item Value Threshold Converged? + Maximum Force 0.158628 0.000450 NO + RMS Force 0.021851 0.000300 NO + Maximum Displacement 0.280206 0.001800 NO + RMS Displacement 0.048183 0.001200 NO + Predicted change in Energy=-3.225264D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 3.156921 -0.653130 -0.045793 + 2 7 0 2.448739 0.423559 -0.024024 + 3 1 0 -1.716710 2.066978 0.046131 + 4 1 0 -1.295742 -2.218357 -0.011960 + 5 1 0 -2.746738 -0.195243 0.030453 + 6 6 0 1.108218 0.177686 -0.011038 + 7 6 0 -1.670055 -0.089484 0.018882 + 8 6 0 0.511739 -1.097333 -0.019662 + 9 6 0 0.278173 1.311636 0.012949 + 10 6 0 -1.099201 1.179734 0.027748 + 11 6 0 -0.862938 -1.227618 -0.004850 + 12 1 0 1.150470 -1.972754 -0.038168 + 13 1 0 0.737122 2.294426 0.019631 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 N 1.288897 0.000000 + 3 H 5.582088 4.478472 0.000000 + 4 H 4.719882 4.582685 4.306354 0.000000 + 5 H 5.921880 5.232481 2.485728 2.490016 0.000000 + 6 C 2.211029 1.362945 3.398956 3.394119 3.873174 + 7 C 4.860204 4.150846 2.157138 2.161750 1.081926 + 8 C 2.682347 2.462742 3.870811 2.126909 3.381413 + 9 C 3.485821 2.345508 2.133353 3.865059 3.379508 + 10 C 4.634584 3.627996 1.081137 3.404002 2.145914 + 11 C 4.060909 3.700535 3.403804 1.081173 2.148429 + 12 H 2.401523 2.725439 4.954519 2.458650 4.283980 + 13 H 3.814157 2.536076 2.464493 4.949621 4.282038 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.791250 0.000000 + 8 C 1.407670 2.403638 0.000000 + 9 C 1.405487 2.399743 2.420485 0.000000 + 10 C 2.424520 1.391714 2.789697 1.383754 0.000000 + 11 C 2.420821 1.395475 1.380917 2.783929 2.419137 + 12 H 2.151026 3.391950 1.083827 3.398637 3.873441 + 13 H 2.149241 3.387851 3.399466 1.084691 2.148182 + 11 12 13 + 11 C 0.000000 + 12 H 2.147126 0.000000 + 13 H 3.868538 4.287542 0.000000 + Stoichiometry C6H5NO + Framework group C1[X(C6H5NO)] + Deg. of freedom 33 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 2.705090 0.375433 -0.000007 + 2 7 0 1.894234 -0.626448 0.000015 + 3 1 0 -2.413199 -1.852306 -0.000004 + 4 1 0 -1.572123 2.371113 0.000020 + 5 1 0 -3.215471 0.500395 -0.000009 + 6 6 0 0.584335 -0.249905 0.000011 + 7 6 0 -2.154350 0.289245 -0.000001 + 8 6 0 0.116299 1.077679 -0.000012 + 9 6 0 -0.353443 -1.296788 -0.000019 + 10 6 0 -1.711244 -1.030045 0.000016 + 11 6 0 -1.238978 1.342547 -0.000003 + 12 1 0 0.838211 1.886087 0.000023 + 13 1 0 0.006506 -2.320014 -0.000026 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.2446058 1.6766491 1.2704869 + Standard basis: def2TZVPP (5D, 7F) + There are 363 symmetry adapted cartesian basis functions of A symmetry. + There are 318 symmetry adapted basis functions of A symmetry. + 318 basis functions, 493 primitive gaussians, 363 cartesian basis functions + 28 alpha electrons 28 beta electrons + nuclear repulsion energy 325.1946374196 Hartrees. + NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 325.1944147436 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 13. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 O 1 2.0240 1.000 2.705090 0.375433 -0.000007 + 2 N 2 1.8900 1.000 1.894234 -0.626448 0.000015 + 3 H 3 1.2000 1.000 -2.413199 -1.852306 -0.000004 + 4 H 4 1.2000 1.000 -1.572123 2.371113 0.000020 + 5 H 5 1.2000 1.000 -3.215471 0.500395 -0.000009 + 6 C 6 1.8500 1.000 0.584335 -0.249905 0.000011 + 7 C 7 1.8500 1.000 -2.154350 0.289245 -0.000001 + 8 C 8 1.8500 1.000 0.116299 1.077679 -0.000012 + 9 C 9 1.8500 1.000 -0.353443 -1.296788 -0.000019 + 10 C 10 1.8500 1.000 -1.711244 -1.030045 0.000016 + 11 C 11 1.8500 1.000 -1.238978 1.342547 -0.000003 + 12 H 12 1.2000 1.000 0.838211 1.886087 0.000023 + 13 H 13 1.2000 1.000 0.006506 -2.320014 -0.000026 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 325.1912953834 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6854 LenP2D= 16205. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 318 RedAO= T EigKep= 1.01D-05 NBF= 318 + NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-76680.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999988 0.000000 -0.000000 -0.004938 Ang= 0.57 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 4377792. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1203. + Iteration 1 A*A^-1 deviation from orthogonality is 1.18D-15 for 1134 998. + Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1203. + Iteration 1 A^-1*A deviation from orthogonality is 1.08D-15 for 532 238. + Error on total polarization charges = 0.02586 + SCF Done: E(RM062X) = -361.524491389 A.U. after 13 cycles + NFock= 13 Conv=0.22D-08 -V/T= 2.0051 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.96 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6854 LenP2D= 16205. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.040119313 0.076141173 0.001419978 + 2 7 0.073477740 -0.077087530 -0.001830648 + 3 1 -0.001137231 -0.000869870 0.000001650 + 4 1 -0.001658927 0.000794361 0.000031070 + 5 1 -0.000233699 0.000046649 0.000002498 + 6 6 -0.047787762 0.001278496 0.000594433 + 7 6 0.000765785 0.002398872 0.000018857 + 8 6 0.005899507 -0.002777610 -0.000112094 + 9 6 0.006614131 0.000420637 -0.000081514 + 10 6 0.000024346 -0.002596056 -0.000024850 + 11 6 0.005397052 0.002157723 -0.000037404 + 12 1 -0.001661998 0.001695886 0.000042595 + 13 1 0.000420370 -0.001602730 -0.000024570 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.077087530 RMS 0.023307716 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.085679267 RMS 0.012466818 + Search for a local minimum. + Step number 2 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -3.91D-02 DEPred=-3.23D-02 R= 1.21D+00 + TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 + Trust test= 1.21D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02012 0.02036 0.02040 0.02053 0.02085 + Eigenvalues --- 0.02133 0.02146 0.02178 0.02208 0.02225 + Eigenvalues --- 0.15852 0.16000 0.16000 0.16000 0.16007 + Eigenvalues --- 0.18605 0.22007 0.22040 0.24369 0.25062 + Eigenvalues --- 0.31938 0.34939 0.35146 0.35691 0.35702 + Eigenvalues --- 0.35756 0.41262 0.41576 0.44757 0.45894 + Eigenvalues --- 0.46881 0.47005 0.61929 + RFO step: Lambda=-1.38849771D-02 EMin= 2.01157340D-02 + Quartic linear search produced a step of 0.48891. + Iteration 1 RMS(Cart)= 0.05139353 RMS(Int)= 0.01125601 + Iteration 2 RMS(Cart)= 0.01093068 RMS(Int)= 0.00006443 + Iteration 3 RMS(Cart)= 0.00011385 RMS(Int)= 0.00001960 + Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001960 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.43566 -0.08568 -0.13563 -0.12930 -0.26494 2.17072 + R2 2.57559 0.03265 0.00299 0.08522 0.08821 2.66380 + R3 2.04305 -0.00006 -0.00130 0.00155 0.00024 2.04329 + R4 2.04312 -0.00006 -0.00122 0.00144 0.00022 2.04334 + R5 2.04454 0.00023 -0.00006 0.00099 0.00093 2.04547 + R6 2.66011 -0.00430 0.00106 -0.01554 -0.01444 2.64567 + R7 2.65598 -0.00590 -0.00088 -0.01831 -0.01916 2.63682 + R8 2.62996 -0.00321 0.00062 -0.01004 -0.00946 2.62050 + R9 2.63707 0.00029 0.00418 -0.00360 0.00055 2.63762 + R10 2.60955 -0.00294 -0.01865 0.01307 -0.00557 2.60399 + R11 2.04814 -0.00235 -0.00474 -0.00289 -0.00763 2.04051 + R12 2.61492 -0.00038 -0.01639 0.01847 0.00207 2.61699 + R13 2.04977 -0.00128 -0.00227 -0.00198 -0.00425 2.04552 + A1 1.97129 0.02029 -0.02256 0.15272 0.13016 2.10145 + A2 2.18965 -0.00190 -0.00731 0.00293 -0.00441 2.18524 + A3 2.02136 -0.00433 -0.01773 0.00752 -0.01024 2.01112 + A4 2.07217 0.00623 0.02503 -0.01044 0.01465 2.08682 + A5 2.09125 -0.00030 -0.00587 0.00855 0.00271 2.09396 + A6 2.08982 -0.00018 -0.00442 0.00613 0.00174 2.09157 + A7 2.10211 0.00048 0.01029 -0.01468 -0.00445 2.09766 + A8 2.10274 -0.00441 -0.01671 0.00308 -0.01359 2.08916 + A9 2.07371 0.00255 0.01063 -0.00406 0.00655 2.08026 + A10 2.10673 0.00186 0.00608 0.00098 0.00704 2.11377 + A11 2.10729 -0.00242 -0.01478 0.01204 -0.00273 2.10457 + A12 2.07285 0.00013 0.00846 -0.01773 -0.00927 2.06358 + A13 2.10304 0.00229 0.00632 0.00569 0.01200 2.11504 + A14 2.11093 -0.00100 0.00158 -0.01311 -0.01151 2.09943 + A15 2.08345 0.00194 0.00119 0.01274 0.01396 2.09740 + A16 2.08881 -0.00094 -0.00278 0.00037 -0.00245 2.08636 + A17 2.11291 -0.00240 -0.00099 -0.01705 -0.01803 2.09488 + A18 2.07703 0.00134 0.00205 0.00741 0.00947 2.08650 + A19 2.09324 0.00106 -0.00106 0.00963 0.00856 2.10180 + D1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 + D2 3.14155 0.00000 0.00001 -0.00003 -0.00002 3.14153 + D3 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 + D4 -0.00006 0.00000 0.00001 -0.00003 -0.00002 -0.00008 + D5 0.00005 -0.00000 -0.00001 0.00004 0.00003 0.00008 + D6 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 + D7 3.14156 0.00000 0.00001 -0.00002 -0.00001 3.14154 + D8 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00003 + D9 -0.00007 0.00000 0.00001 -0.00005 -0.00004 -0.00011 + D10 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 + D11 0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00003 + D12 3.14155 0.00000 0.00001 -0.00002 -0.00001 3.14154 + D13 -3.14157 -0.00000 -0.00000 0.00001 0.00000 -3.14156 + D14 -0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00006 + D15 0.00004 -0.00000 -0.00001 0.00002 0.00001 0.00005 + D16 -3.14158 -0.00000 -0.00000 0.00001 0.00000 -3.14157 + D17 -3.14155 -0.00000 -0.00001 0.00002 0.00001 -3.14154 + D18 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00002 + D19 3.14155 0.00000 0.00001 -0.00003 -0.00002 3.14153 + D20 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00004 + D21 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00003 + D22 -3.14155 -0.00000 -0.00001 0.00002 0.00001 -3.14154 + D23 -3.14159 -0.00000 -0.00000 0.00001 0.00001 -3.14158 + D24 0.00007 -0.00000 -0.00001 0.00004 0.00003 0.00010 + D25 -0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00006 + D26 -3.14157 -0.00000 -0.00000 0.00001 0.00000 -3.14157 + Item Value Threshold Converged? + Maximum Force 0.085679 0.000450 NO + RMS Force 0.012467 0.000300 NO + Maximum Displacement 0.314288 0.001800 NO + RMS Displacement 0.052426 0.001200 NO + Predicted change in Energy=-1.936957D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 3.222145 -0.486816 -0.044516 + 2 7 0 2.478414 0.388389 -0.024821 + 3 1 0 -1.710583 2.061882 0.045990 + 4 1 0 -1.339641 -2.207654 -0.011305 + 5 1 0 -2.756997 -0.178599 0.030782 + 6 6 0 1.090090 0.144652 -0.011237 + 7 6 0 -1.678825 -0.083534 0.019060 + 8 6 0 0.492798 -1.121542 -0.019728 + 9 6 0 0.286262 1.284954 0.012531 + 10 6 0 -1.094040 1.173812 0.027607 + 11 6 0 -0.880932 -1.228509 -0.004642 + 12 1 0 1.120617 -1.999863 -0.038146 + 13 1 0 0.770691 2.252928 0.018724 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 N 1.148697 0.000000 + 3 H 5.553005 4.511463 0.000000 + 4 H 4.875682 4.617052 4.286002 0.000000 + 5 H 5.987554 5.266317 2.472846 2.475425 0.000000 + 6 C 2.223852 1.409623 3.394528 3.381854 3.860872 + 7 C 4.917945 4.184170 2.145820 2.151244 1.082418 + 8 C 2.802289 2.494511 3.872131 2.130151 3.384207 + 9 C 3.429552 2.368703 2.142925 3.852588 3.376943 + 10 C 4.625185 3.658150 1.081265 3.390596 2.143467 + 11 C 4.169765 3.728266 3.393753 1.081288 2.150159 + 12 H 2.589551 2.747278 4.951823 2.469164 4.284582 + 13 H 3.676931 2.528779 2.488768 4.934693 4.284513 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.778467 0.000000 + 8 C 1.400027 2.407263 0.000000 + 9 C 1.395347 2.394654 2.415557 0.000000 + 10 C 2.414767 1.386710 2.790868 1.384851 0.000000 + 11 C 2.402195 1.395766 1.377971 2.771305 2.411970 + 12 H 2.144901 3.393003 1.079789 3.389504 3.870561 + 13 H 2.132544 3.385142 3.386112 1.082444 2.154482 + 11 12 13 + 11 C 0.000000 + 12 H 2.145299 0.000000 + 13 H 3.853416 4.267543 0.000000 + Stoichiometry C6H5NO + Framework group C1[X(C6H5NO)] + Deg. of freedom 33 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 2.738494 0.310623 -0.000008 + 2 7 0 1.940842 -0.515970 0.000020 + 3 1 0 -2.345948 -1.921934 -0.000001 + 4 1 0 -1.705696 2.315978 0.000026 + 5 1 0 -3.248654 0.380258 -0.000007 + 6 6 0 0.570599 -0.185105 0.000017 + 7 6 0 -2.178566 0.217348 0.000001 + 8 6 0 0.054533 1.116337 -0.000019 + 9 6 0 -0.303802 -1.272494 -0.000030 + 10 6 0 -1.674423 -1.074474 0.000022 + 11 6 0 -1.309793 1.309775 -0.000005 + 12 1 0 0.736695 1.953355 0.000024 + 13 1 0 0.118478 -2.269171 -0.000036 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.4120197 1.6396147 1.2583788 + Standard basis: def2TZVPP (5D, 7F) + There are 363 symmetry adapted cartesian basis functions of A symmetry. + There are 318 symmetry adapted basis functions of A symmetry. + 318 basis functions, 493 primitive gaussians, 363 cartesian basis functions + 28 alpha electrons 28 beta electrons + nuclear repulsion energy 326.9033708225 Hartrees. + NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 326.9031503581 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 13. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 O 1 2.0240 1.000 2.738494 0.310623 -0.000008 + 2 N 2 1.8900 1.000 1.940842 -0.515970 0.000020 + 3 H 3 1.2000 1.000 -2.345948 -1.921934 -0.000001 + 4 H 4 1.2000 1.000 -1.705696 2.315978 0.000026 + 5 H 5 1.2000 1.000 -3.248654 0.380258 -0.000007 + 6 C 6 1.8500 1.000 0.570599 -0.185105 0.000017 + 7 C 7 1.8500 1.000 -2.178566 0.217348 0.000001 + 8 C 8 1.8500 1.000 0.054533 1.116337 -0.000019 + 9 C 9 1.8500 1.000 -0.303802 -1.272494 -0.000030 + 10 C 10 1.8500 1.000 -1.674423 -1.074474 0.000022 + 11 C 11 1.8500 1.000 -1.309793 1.309775 -0.000005 + 12 H 12 1.2000 1.000 0.736695 1.953355 0.000024 + 13 H 13 1.2000 1.000 0.118478 -2.269171 -0.000036 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 326.8999269423 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6851 LenP2D= 16209. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 318 RedAO= T EigKep= 9.56D-06 NBF= 318 + NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-76680.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999929 0.000000 0.000000 -0.011918 Ang= 1.37 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 4334412. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1189. + Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 753 258. + Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1189. + Iteration 1 A^-1*A deviation from orthogonality is 1.16D-15 for 876 347. + Error on total polarization charges = 0.02639 + SCF Done: E(RM062X) = -361.529261867 A.U. after 13 cycles + NFock= 13 Conv=0.85D-08 -V/T= 2.0039 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.02 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6851 LenP2D= 16209. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 0.052070976 -0.081777558 -0.001632630 + 2 7 -0.036391925 0.092921047 0.001582580 + 3 1 0.000185561 0.000164180 -0.000001565 + 4 1 -0.000638765 -0.000095361 0.000008421 + 5 1 0.000302640 -0.000197153 -0.000007255 + 6 6 -0.031105435 -0.009843356 0.000261474 + 7 6 0.001329968 -0.001391414 -0.000035567 + 8 6 0.008961800 0.002682284 -0.000084022 + 9 6 0.008081772 0.000140280 -0.000106459 + 10 6 -0.000918670 -0.000552966 0.000014577 + 11 6 -0.003175509 -0.000543414 0.000031965 + 12 1 0.001032891 -0.001915584 -0.000033933 + 13 1 0.000264697 0.000409016 0.000002416 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.092921047 RMS 0.022983276 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.096051446 RMS 0.013497334 + Search for a local minimum. + Step number 3 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 3 + DE= -4.77D-03 DEPred=-1.94D-02 R= 2.46D-01 + Trust test= 2.46D-01 RLast= 3.12D-01 DXMaxT set to 5.05D-01 + ITU= 0 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02011 0.02037 0.02041 0.02053 0.02085 + Eigenvalues --- 0.02132 0.02145 0.02178 0.02208 0.02225 + Eigenvalues --- 0.15985 0.16000 0.16000 0.16001 0.16012 + Eigenvalues --- 0.22004 0.22009 0.23224 0.25022 0.29995 + Eigenvalues --- 0.34936 0.35142 0.35690 0.35699 0.35755 + Eigenvalues --- 0.40825 0.41273 0.44685 0.45316 0.46659 + Eigenvalues --- 0.46915 0.50192 0.82018 + RFO step: Lambda=-2.45904175D-03 EMin= 2.01133619D-02 + Quartic linear search produced a step of -0.38334. + Iteration 1 RMS(Cart)= 0.02193261 RMS(Int)= 0.00055926 + Iteration 2 RMS(Cart)= 0.00109857 RMS(Int)= 0.00001372 + Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00001359 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001359 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17072 0.09605 0.10156 0.00208 0.10365 2.27437 + R2 2.66380 0.01737 -0.03381 0.05413 0.02032 2.68412 + R3 2.04329 0.00003 -0.00009 -0.00016 -0.00026 2.04304 + R4 2.04334 0.00036 -0.00008 0.00040 0.00031 2.04365 + R5 2.04547 -0.00028 -0.00036 -0.00008 -0.00044 2.04503 + R6 2.64567 -0.00393 0.00554 -0.01112 -0.00556 2.64011 + R7 2.63682 -0.00589 0.00735 -0.01612 -0.00875 2.62807 + R8 2.62050 0.00192 0.00362 -0.00105 0.00255 2.62305 + R9 2.63762 -0.00059 -0.00021 0.00045 0.00022 2.63783 + R10 2.60399 0.00209 0.00213 -0.00309 -0.00096 2.60303 + R11 2.04051 0.00216 0.00293 -0.00087 0.00205 2.04256 + R12 2.61699 0.00102 -0.00080 -0.00107 -0.00186 2.61513 + R13 2.04552 0.00048 0.00163 -0.00162 0.00001 2.04553 + A1 2.10145 -0.02882 -0.04990 -0.00983 -0.05972 2.04173 + A2 2.18524 -0.00701 0.00169 -0.02154 -0.01987 2.16537 + A3 2.01112 -0.00018 0.00393 -0.01178 -0.00788 2.00324 + A4 2.08682 0.00719 -0.00562 0.03332 0.02774 2.11457 + A5 2.09396 -0.00042 -0.00104 -0.00245 -0.00347 2.09049 + A6 2.09157 -0.00087 -0.00067 -0.00398 -0.00463 2.08694 + A7 2.09766 0.00129 0.00171 0.00643 0.00810 2.10576 + A8 2.08916 -0.00250 0.00521 -0.02029 -0.01506 2.07409 + A9 2.08026 0.00153 -0.00251 0.01224 0.00972 2.08998 + A10 2.11377 0.00097 -0.00270 0.00805 0.00534 2.11911 + A11 2.10457 -0.00400 0.00104 -0.01796 -0.01689 2.08768 + A12 2.06358 0.00194 0.00356 0.00240 0.00595 2.06953 + A13 2.11504 0.00206 -0.00460 0.01556 0.01095 2.12598 + A14 2.09943 0.00028 0.00441 -0.00639 -0.00197 2.09746 + A15 2.09740 -0.00022 -0.00535 0.00810 0.00276 2.10016 + A16 2.08636 -0.00006 0.00094 -0.00171 -0.00079 2.08557 + A17 2.09488 0.00041 0.00691 -0.01192 -0.00500 2.08989 + A18 2.08650 0.00151 -0.00363 0.01171 0.00809 2.09459 + A19 2.10180 -0.00192 -0.00328 0.00021 -0.00310 2.09871 + D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 + D2 3.14153 0.00000 0.00001 -0.00000 0.00001 3.14154 + D3 -3.14158 -0.00000 -0.00000 -0.00001 -0.00002 3.14159 + D4 -0.00008 0.00000 0.00001 0.00002 0.00002 -0.00005 + D5 0.00008 -0.00000 -0.00001 -0.00002 -0.00003 0.00005 + D6 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 + D7 3.14154 0.00000 0.00001 0.00003 0.00003 3.14158 + D8 0.00003 -0.00000 -0.00000 0.00001 0.00000 0.00003 + D9 -0.00011 0.00000 0.00001 0.00003 0.00005 -0.00007 + D10 3.14156 0.00000 0.00000 0.00001 0.00002 3.14157 + D11 0.00003 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 + D12 3.14154 0.00000 0.00000 0.00002 0.00002 3.14157 + D13 -3.14156 -0.00000 -0.00000 -0.00001 -0.00001 -3.14158 + D14 -0.00006 0.00000 0.00001 0.00002 0.00003 -0.00003 + D15 0.00005 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 + D16 -3.14157 -0.00000 -0.00000 -0.00001 -0.00001 -3.14158 + D17 -3.14154 -0.00000 -0.00000 -0.00002 -0.00003 -3.14157 + D18 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 + D19 3.14153 0.00000 0.00001 0.00002 0.00003 3.14156 + D20 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 + D21 0.00003 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 + D22 -3.14154 -0.00000 -0.00000 -0.00002 -0.00003 -3.14157 + D23 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 + D24 0.00010 -0.00000 -0.00001 -0.00004 -0.00005 0.00005 + D25 -0.00006 0.00000 0.00001 0.00002 0.00003 -0.00003 + D26 -3.14157 -0.00000 -0.00000 -0.00002 -0.00002 -3.14159 + Item Value Threshold Converged? + Maximum Force 0.096051 0.000450 NO + RMS Force 0.013497 0.000300 NO + Maximum Displacement 0.133814 0.001800 NO + RMS Displacement 0.022606 0.001200 NO + Predicted change in Energy=-7.283815D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 3.195972 -0.557627 -0.045067 + 2 7 0 2.473006 0.404360 -0.024550 + 3 1 0 -1.722983 2.059336 0.046116 + 4 1 0 -1.331811 -2.207091 -0.011387 + 5 1 0 -2.746746 -0.187270 0.030552 + 6 6 0 1.074054 0.158975 -0.010869 + 7 6 0 -1.669414 -0.085557 0.018924 + 8 6 0 0.503043 -1.116059 -0.019799 + 9 6 0 0.282043 1.301889 0.012779 + 10 6 0 -1.096238 1.178603 0.027709 + 11 6 0 -0.869669 -1.229379 -0.004795 + 12 1 0 1.140255 -1.988935 -0.038244 + 13 1 0 0.768487 2.268856 0.018931 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 N 1.203544 0.000000 + 3 H 5.572515 4.511127 0.000000 + 4 H 4.818992 4.614812 4.284708 0.000000 + 5 H 5.954727 5.253463 2.468921 2.466470 0.000000 + 6 C 2.239915 1.420376 3.382017 3.374383 3.836680 + 7 C 4.888652 4.171517 2.145734 2.148442 1.082185 + 8 C 2.750337 2.488464 3.878488 2.134739 3.380283 + 9 C 3.457184 2.367968 2.143588 3.862389 3.375126 + 10 C 4.630643 3.652628 1.081129 3.394105 2.142381 + 11 C 4.120959 3.720614 3.397997 1.081453 2.147245 + 12 H 2.504927 2.739392 4.959208 2.481819 4.284799 + 13 H 3.726364 2.526584 2.500412 4.944318 4.288304 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.754506 0.000000 + 8 C 1.397085 2.404788 0.000000 + 9 C 1.390717 2.394416 2.428245 0.000000 + 10 C 2.398187 1.388059 2.797397 1.383865 0.000000 + 11 C 2.388644 1.395881 1.377463 2.781019 2.418836 + 12 H 2.149104 3.394165 1.080875 3.401272 3.878085 + 13 H 2.132102 3.389192 3.395529 1.082447 2.160076 + 11 12 13 + 11 C 0.000000 + 12 H 2.148915 0.000000 + 13 H 3.862870 4.274373 0.000000 + Stoichiometry C6H5NO + Framework group C1[X(C6H5NO)] + Deg. of freedom 33 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 2.725220 0.337145 -0.000016 + 2 7 0 1.928815 -0.565216 0.000016 + 3 1 0 -2.384632 -1.885992 -0.000008 + 4 1 0 -1.659273 2.336872 0.000014 + 5 1 0 -3.228716 0.434158 -0.000012 + 6 6 0 0.553363 -0.210813 0.000021 + 7 6 0 -2.162623 0.248226 -0.000003 + 8 6 0 0.084296 1.105173 -0.000004 + 9 6 0 -0.326103 -1.288140 -0.000014 + 10 6 0 -1.690543 -1.057089 0.000006 + 11 6 0 -1.275375 1.325851 -0.000002 + 12 1 0 0.788202 1.925421 0.000020 + 13 1 0 0.082867 -2.290355 -0.000013 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.3234547 1.6562684 1.2632406 + Standard basis: def2TZVPP (5D, 7F) + There are 363 symmetry adapted cartesian basis functions of A symmetry. + There are 318 symmetry adapted basis functions of A symmetry. + 318 basis functions, 493 primitive gaussians, 363 cartesian basis functions + 28 alpha electrons 28 beta electrons + nuclear repulsion energy 325.9790642819 Hartrees. + NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 325.9788433190 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 13. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 O 1 2.0240 1.000 2.725220 0.337145 -0.000016 + 2 N 2 1.8900 1.000 1.928815 -0.565216 0.000016 + 3 H 3 1.2000 1.000 -2.384632 -1.885992 -0.000008 + 4 H 4 1.2000 1.000 -1.659273 2.336872 0.000014 + 5 H 5 1.2000 1.000 -3.228716 0.434158 -0.000012 + 6 C 6 1.8500 1.000 0.553363 -0.210813 0.000021 + 7 C 7 1.8500 1.000 -2.162623 0.248226 -0.000003 + 8 C 8 1.8500 1.000 0.084296 1.105173 -0.000004 + 9 C 9 1.8500 1.000 -0.326103 -1.288140 -0.000014 + 10 C 10 1.8500 1.000 -1.690543 -1.057089 0.000006 + 11 C 11 1.8500 1.000 -1.275375 1.325851 -0.000002 + 12 H 12 1.2000 1.000 0.788202 1.925421 0.000020 + 13 H 13 1.2000 1.000 0.082867 -2.290355 -0.000013 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 325.9756797905 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6852 LenP2D= 16203. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 318 RedAO= T EigKep= 9.60D-06 NBF= 318 + NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-76680.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999986 -0.000000 0.000000 0.005334 Ang= -0.61 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 4356075. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1191. + Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 629 37. + Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1191. + Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 653 88. + Error on total polarization charges = 0.02613 + SCF Done: E(RM062X) = -361.535463872 A.U. after 13 cycles + NFock= 13 Conv=0.22D-08 -V/T= 2.0046 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.99 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6852 LenP2D= 16203. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.005857613 0.000502878 0.000075705 + 2 7 0.011034971 0.002725518 -0.000098282 + 3 1 0.000060621 0.000218149 0.000001429 + 4 1 -0.000048408 -0.000164394 -0.000000339 + 5 1 0.000051326 -0.000041629 -0.000001818 + 6 6 -0.008567343 -0.003872884 0.000061990 + 7 6 0.000477319 -0.000110914 -0.000008029 + 8 6 0.004590671 0.001720274 -0.000039299 + 9 6 0.003890197 -0.000081065 -0.000054557 + 10 6 -0.002636285 -0.000609322 0.000029091 + 11 6 -0.003390280 -0.000278664 0.000037296 + 12 1 0.000535977 -0.000197960 -0.000007755 + 13 1 -0.000141154 0.000190013 0.000004567 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011034971 RMS 0.002823721 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009948899 RMS 0.001760803 + Search for a local minimum. + Step number 4 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -6.20D-03 DEPred=-7.28D-03 R= 8.51D-01 + TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 8.4853D-01 3.9199D-01 + Trust test= 8.51D-01 RLast= 1.31D-01 DXMaxT set to 5.05D-01 + ITU= 1 0 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02011 0.02037 0.02040 0.02051 0.02086 + Eigenvalues --- 0.02131 0.02144 0.02178 0.02208 0.02225 + Eigenvalues --- 0.15588 0.16000 0.16000 0.16002 0.16013 + Eigenvalues --- 0.20816 0.22007 0.22073 0.25040 0.27307 + Eigenvalues --- 0.34941 0.35140 0.35690 0.35701 0.35755 + Eigenvalues --- 0.39752 0.41334 0.44496 0.44940 0.46622 + Eigenvalues --- 0.46911 0.51468 0.95597 + RFO step: Lambda=-6.87905449D-04 EMin= 2.01093702D-02 + Quartic linear search produced a step of 0.04173. + Iteration 1 RMS(Cart)= 0.01432193 RMS(Int)= 0.00033977 + Iteration 2 RMS(Cart)= 0.00029840 RMS(Int)= 0.00000349 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000349 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.27437 -0.00393 0.00432 -0.01146 -0.00714 2.26723 + R2 2.68412 0.00566 0.00085 0.02123 0.02208 2.70620 + R3 2.04304 0.00014 -0.00001 0.00053 0.00052 2.04355 + R4 2.04365 0.00017 0.00001 0.00068 0.00069 2.04434 + R5 2.04503 -0.00005 -0.00002 -0.00012 -0.00013 2.04490 + R6 2.64011 -0.00198 -0.00023 -0.00705 -0.00727 2.63283 + R7 2.62807 -0.00115 -0.00037 -0.00557 -0.00593 2.62215 + R8 2.62305 0.00023 0.00011 0.00018 0.00028 2.62333 + R9 2.63783 -0.00019 0.00001 -0.00052 -0.00052 2.63731 + R10 2.60303 0.00296 -0.00004 0.00799 0.00795 2.61098 + R11 2.04256 0.00048 0.00009 0.00146 0.00154 2.04410 + R12 2.61513 0.00259 -0.00008 0.00748 0.00740 2.62253 + R13 2.04553 0.00011 0.00000 0.00013 0.00013 2.04566 + A1 2.04173 -0.00995 -0.00249 -0.03830 -0.04079 2.00094 + A2 2.16537 -0.00261 -0.00083 -0.01380 -0.01463 2.15074 + A3 2.00324 0.00116 -0.00033 0.00485 0.00451 2.00776 + A4 2.11457 0.00145 0.00116 0.00895 0.01012 2.12469 + A5 2.09049 -0.00003 -0.00014 -0.00013 -0.00027 2.09022 + A6 2.08694 -0.00014 -0.00019 -0.00128 -0.00146 2.08547 + A7 2.10576 0.00017 0.00034 0.00141 0.00173 2.10749 + A8 2.07409 -0.00018 -0.00063 -0.00299 -0.00361 2.07048 + A9 2.08998 -0.00024 0.00041 -0.00073 -0.00033 2.08965 + A10 2.11911 0.00042 0.00022 0.00372 0.00394 2.12305 + A11 2.08768 -0.00083 -0.00070 -0.00558 -0.00628 2.08140 + A12 2.06953 0.00064 0.00025 0.00281 0.00306 2.07258 + A13 2.12598 0.00019 0.00046 0.00276 0.00322 2.12920 + A14 2.09746 0.00018 -0.00008 -0.00058 -0.00066 2.09680 + A15 2.10016 -0.00016 0.00012 0.00031 0.00043 2.10059 + A16 2.08557 -0.00002 -0.00003 0.00027 0.00023 2.08580 + A17 2.08989 0.00032 -0.00021 -0.00091 -0.00111 2.08878 + A18 2.09459 0.00026 0.00034 0.00297 0.00331 2.09790 + A19 2.09871 -0.00058 -0.00013 -0.00206 -0.00220 2.09651 + D1 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 + D2 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 + D3 3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14158 + D4 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 + D5 0.00005 -0.00000 -0.00000 -0.00008 -0.00008 -0.00003 + D6 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 + D7 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14156 + D8 0.00003 -0.00000 0.00000 -0.00003 -0.00003 -0.00000 + D9 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00004 + D10 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 + D11 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 + D12 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 + D13 -3.14158 -0.00000 -0.00000 -0.00002 -0.00002 3.14159 + D14 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00002 + D15 0.00002 -0.00000 -0.00000 -0.00003 -0.00003 -0.00001 + D16 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 + D17 -3.14157 -0.00000 -0.00000 -0.00003 -0.00004 3.14158 + D18 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 + D19 3.14156 0.00000 0.00000 0.00005 0.00006 -3.14157 + D20 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 + D21 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 + D22 -3.14157 -0.00000 -0.00000 -0.00004 -0.00004 3.14158 + D23 -3.14158 -0.00000 -0.00000 -0.00003 -0.00003 3.14158 + D24 0.00005 -0.00000 -0.00000 -0.00009 -0.00009 -0.00004 + D25 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 + D26 -3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 + Item Value Threshold Converged? + Maximum Force 0.009949 0.000450 NO + RMS Force 0.001761 0.000300 NO + Maximum Displacement 0.073379 0.001800 NO + RMS Displacement 0.014287 0.001200 NO + Predicted change in Energy=-3.405558D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 3.157141 -0.588017 -0.044978 + 2 7 0 2.482888 0.404156 -0.024648 + 3 1 0 -1.729300 2.057532 0.046183 + 4 1 0 -1.326505 -2.207523 -0.011449 + 5 1 0 -2.743898 -0.192545 0.030452 + 6 6 0 1.070781 0.166355 -0.010721 + 7 6 0 -1.666997 -0.087083 0.018877 + 8 6 0 0.511316 -1.109584 -0.019843 + 9 6 0 0.283168 1.308498 0.012822 + 10 6 0 -1.098511 1.179354 0.027766 + 11 6 0 -0.865098 -1.229060 -0.004858 + 12 1 0 1.156115 -1.977887 -0.038294 + 13 1 0 0.768900 2.275903 0.018991 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 N 1.199766 0.000000 + 3 H 5.557387 4.525616 0.000000 + 4 H 4.767285 4.618714 4.284420 0.000000 + 5 H 5.914757 5.261025 2.468299 2.463919 0.000000 + 6 C 2.218817 1.432058 3.379385 3.373762 3.831746 + 7 C 4.850497 4.179086 2.145694 2.147817 1.082114 + 8 C 2.696860 2.485665 3.880122 2.140824 3.382294 + 9 C 3.443811 2.378657 2.147601 3.867045 3.378841 + 10 C 4.608630 3.664710 1.081402 3.394768 2.142291 + 11 C 4.073200 3.725158 3.398696 1.081818 2.146042 + 12 H 2.436368 2.726654 4.961589 2.493362 4.289787 + 13 H 3.729588 2.538326 2.507874 4.949016 4.293380 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.749643 0.000000 + 8 C 1.393235 2.406669 0.000000 + 9 C 1.387581 2.398088 2.429041 0.000000 + 10 C 2.394468 1.388207 2.798758 1.387782 0.000000 + 11 C 2.386387 1.395605 1.381672 2.785324 2.419917 + 12 H 2.146116 3.398289 1.081691 3.400732 3.880190 + 13 H 2.131246 3.393715 3.395494 1.082518 2.165577 + 11 12 13 + 11 C 0.000000 + 12 H 2.155728 0.000000 + 13 H 3.867206 4.271762 0.000000 + Stoichiometry C6H5NO + Framework group C1[X(C6H5NO)] + Deg. of freedom 33 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 2.693899 0.350676 -0.000014 + 2 7 0 1.937595 -0.580690 -0.000001 + 3 1 0 -2.400380 -1.870330 -0.000017 + 4 1 0 -1.636026 2.345357 -0.000005 + 5 1 0 -3.219885 0.457955 -0.000018 + 6 6 0 0.550731 -0.223761 0.000005 + 7 6 0 -2.155776 0.261376 -0.000008 + 8 6 0 0.101840 1.095178 0.000016 + 9 6 0 -0.331296 -1.294934 0.000017 + 10 6 0 -1.697087 -1.048862 -0.000012 + 11 6 0 -1.259529 1.331168 0.000003 + 12 1 0 0.818252 1.905616 0.000010 + 13 1 0 0.070383 -2.300171 0.000020 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.2997775 1.6714578 1.2707008 + Standard basis: def2TZVPP (5D, 7F) + There are 363 symmetry adapted cartesian basis functions of A symmetry. + There are 318 symmetry adapted basis functions of A symmetry. + 318 basis functions, 493 primitive gaussians, 363 cartesian basis functions + 28 alpha electrons 28 beta electrons + nuclear repulsion energy 326.3375197261 Hartrees. + NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 326.3372989428 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 13. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 O 1 2.0240 1.000 2.693899 0.350676 -0.000014 + 2 N 2 1.8900 1.000 1.937595 -0.580690 -0.000001 + 3 H 3 1.2000 1.000 -2.400380 -1.870330 -0.000017 + 4 H 4 1.2000 1.000 -1.636026 2.345357 -0.000005 + 5 H 5 1.2000 1.000 -3.219885 0.457955 -0.000018 + 6 C 6 1.8500 1.000 0.550731 -0.223761 0.000005 + 7 C 7 1.8500 1.000 -2.155776 0.261376 -0.000008 + 8 C 8 1.8500 1.000 0.101840 1.095178 0.000016 + 9 C 9 1.8500 1.000 -0.331296 -1.294934 0.000017 + 10 C 10 1.8500 1.000 -1.697087 -1.048862 -0.000012 + 11 C 11 1.8500 1.000 -1.259529 1.331168 0.000003 + 12 H 12 1.2000 1.000 0.818252 1.905616 0.000010 + 13 H 13 1.2000 1.000 0.070383 -2.300171 0.000020 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 326.3341717914 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6852 LenP2D= 16211. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 318 RedAO= T EigKep= 9.67D-06 NBF= 318 + NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-76680.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999998 -0.000000 -0.000000 0.001788 Ang= -0.20 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 4385043. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1203. + Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1174 906. + Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1203. + Iteration 1 A^-1*A deviation from orthogonality is 1.13D-15 for 1204 1134. + Error on total polarization charges = 0.02620 + SCF Done: E(RM062X) = -361.535666279 A.U. after 12 cycles + NFock= 12 Conv=0.31D-08 -V/T= 2.0046 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.96 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6852 LenP2D= 16211. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 0.004239410 0.000366455 -0.000046010 + 2 7 0.000523061 -0.002591015 -0.000038677 + 3 1 0.000202793 0.000118028 -0.000000802 + 4 1 0.000367586 -0.000033599 -0.000005370 + 5 1 -0.000034180 0.000074308 0.000001609 + 6 6 -0.003449440 0.001735114 0.000059425 + 7 6 0.000490274 0.000073142 -0.000004088 + 8 6 -0.000550267 -0.000317236 0.000005635 + 9 6 -0.000740978 -0.000184424 0.000010572 + 10 6 -0.000118212 0.000047052 -0.000001187 + 11 6 -0.000160627 0.000198925 0.000003973 + 12 1 -0.000399577 0.000311096 0.000008140 + 13 1 -0.000369844 0.000202155 0.000006780 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004239410 RMS 0.001037211 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.008432606 RMS 0.001295969 + Search for a local minimum. + Step number 5 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 3 4 5 + DE= -2.02D-04 DEPred=-3.41D-04 R= 5.94D-01 + TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 8.4853D-01 1.6042D-01 + Trust test= 5.94D-01 RLast= 5.35D-02 DXMaxT set to 5.05D-01 + ITU= 1 1 0 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02011 0.02037 0.02040 0.02051 0.02086 + Eigenvalues --- 0.02131 0.02144 0.02178 0.02208 0.02225 + Eigenvalues --- 0.15588 0.15967 0.16000 0.16002 0.16037 + Eigenvalues --- 0.18246 0.21987 0.22020 0.25434 0.32174 + Eigenvalues --- 0.35026 0.35164 0.35690 0.35706 0.35755 + Eigenvalues --- 0.40526 0.41358 0.44679 0.46093 0.46901 + Eigenvalues --- 0.49623 0.55415 0.92140 + RFO step: Lambda=-8.50934564D-05 EMin= 2.01078940D-02 + Quartic linear search produced a step of -0.29490. + Iteration 1 RMS(Cart)= 0.00500524 RMS(Int)= 0.00003261 + Iteration 2 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000085 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.26723 0.00207 0.00211 -0.00118 0.00092 2.26815 + R2 2.70620 0.00433 -0.00651 0.01406 0.00754 2.71374 + R3 2.04355 -0.00002 -0.00015 0.00007 -0.00009 2.04347 + R4 2.04434 -0.00013 -0.00020 -0.00005 -0.00026 2.04408 + R5 2.04490 0.00003 0.00004 -0.00002 0.00001 2.04491 + R6 2.63283 0.00017 0.00215 -0.00239 -0.00024 2.63259 + R7 2.62215 0.00075 0.00175 -0.00108 0.00066 2.62281 + R8 2.62333 -0.00033 -0.00008 -0.00021 -0.00029 2.62304 + R9 2.63731 -0.00016 0.00015 -0.00022 -0.00006 2.63725 + R10 2.61098 -0.00037 -0.00235 0.00134 -0.00101 2.60997 + R11 2.04410 -0.00049 -0.00045 -0.00052 -0.00098 2.04312 + R12 2.62253 -0.00042 -0.00218 0.00108 -0.00110 2.62143 + R13 2.04566 0.00001 -0.00004 0.00001 -0.00003 2.04563 + A1 2.00094 0.00843 0.01203 0.00377 0.01580 2.01674 + A2 2.15074 0.00055 0.00432 -0.00490 -0.00059 2.15015 + A3 2.00776 0.00015 -0.00133 0.00124 -0.00009 2.00767 + A4 2.12469 -0.00070 -0.00298 0.00366 0.00068 2.12537 + A5 2.09022 -0.00010 0.00008 -0.00078 -0.00070 2.08952 + A6 2.08547 0.00004 0.00043 -0.00058 -0.00015 2.08533 + A7 2.10749 0.00005 -0.00051 0.00136 0.00085 2.10834 + A8 2.07048 0.00022 0.00106 -0.00157 -0.00050 2.06998 + A9 2.08965 0.00002 0.00010 0.00066 0.00076 2.09041 + A10 2.12305 -0.00024 -0.00116 0.00091 -0.00025 2.12280 + A11 2.08140 0.00038 0.00185 -0.00219 -0.00034 2.08106 + A12 2.07258 0.00025 -0.00090 0.00322 0.00232 2.07491 + A13 2.12920 -0.00063 -0.00095 -0.00103 -0.00198 2.12722 + A14 2.09680 0.00027 0.00020 0.00123 0.00143 2.09822 + A15 2.10059 -0.00019 -0.00013 -0.00082 -0.00095 2.09964 + A16 2.08580 -0.00008 -0.00007 -0.00041 -0.00047 2.08532 + A17 2.08878 0.00030 0.00033 0.00127 0.00160 2.09037 + A18 2.09790 -0.00043 -0.00098 -0.00042 -0.00139 2.09651 + A19 2.09651 0.00013 0.00065 -0.00085 -0.00020 2.09630 + D1 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 + D2 3.14159 -0.00000 -0.00002 0.00001 -0.00000 3.14159 + D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 + D4 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 + D5 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 + D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + D7 -3.14156 -0.00000 -0.00001 -0.00001 -0.00002 -3.14159 + D8 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 + D9 0.00004 -0.00000 -0.00003 0.00001 -0.00003 0.00002 + D10 -3.14158 -0.00000 -0.00001 0.00001 -0.00001 -3.14158 + D11 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 + D12 -3.14158 -0.00000 -0.00001 0.00000 -0.00001 -3.14159 + D13 3.14159 0.00000 0.00001 -0.00001 -0.00000 3.14159 + D14 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 + D15 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 + D16 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 + D17 3.14158 0.00000 0.00001 -0.00000 0.00001 3.14159 + D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 + D19 -3.14157 -0.00000 -0.00002 0.00001 -0.00001 -3.14158 + D20 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 + D21 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 + D22 3.14158 0.00000 0.00001 -0.00000 0.00001 3.14159 + D23 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 + D24 -0.00004 0.00000 0.00003 -0.00000 0.00002 -0.00001 + D25 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 + D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.008433 0.000450 NO + RMS Force 0.001296 0.000300 NO + Maximum Displacement 0.031774 0.001800 NO + RMS Displacement 0.005002 0.001200 NO + Predicted change in Energy=-8.662223D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 3.173955 -0.581107 -0.045107 + 2 7 0 2.484814 0.401379 -0.024714 + 3 1 0 -1.728493 2.058786 0.046180 + 4 1 0 -1.328291 -2.207977 -0.011434 + 5 1 0 -2.745010 -0.190975 0.030478 + 6 6 0 1.068532 0.164332 -0.010716 + 7 6 0 -1.667999 -0.086567 0.018894 + 8 6 0 0.508590 -1.111256 -0.019821 + 9 6 0 0.281969 1.307624 0.012837 + 10 6 0 -1.099227 1.179571 0.027773 + 11 6 0 -0.867404 -1.229419 -0.004831 + 12 1 0 1.152059 -1.979899 -0.038266 + 13 1 0 0.766504 2.275609 0.019027 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 N 1.200253 0.000000 + 3 H 5.568784 4.528132 0.000000 + 4 H 4.787281 4.620463 4.285878 0.000000 + 5 H 5.932290 5.263553 2.468801 2.465187 0.000000 + 6 C 2.233756 1.436051 3.378689 3.372330 3.830280 + 7 C 4.867564 4.181608 2.146379 2.148651 1.082122 + 8 C 2.717696 2.488684 3.880471 2.139392 3.381620 + 9 C 3.454598 2.382271 2.146465 3.866908 3.377679 + 10 C 4.622270 3.667926 1.081357 3.395510 2.141730 + 11 C 4.093228 3.727903 3.399465 1.081682 2.145930 + 12 H 2.458603 2.728901 4.961420 2.490959 4.288604 + 13 H 3.736410 2.543078 2.504547 4.948903 4.291258 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.748168 0.000000 + 8 C 1.393105 2.406039 0.000000 + 9 C 1.387932 2.397119 2.429693 0.000000 + 10 C 2.394028 1.388051 2.799148 1.387199 0.000000 + 11 C 2.385461 1.395573 1.381139 2.785311 2.420338 + 12 H 2.146034 3.397161 1.081173 3.401100 3.880065 + 13 H 2.132979 3.392150 3.396894 1.082500 2.163868 + 11 12 13 + 11 C 0.000000 + 12 H 2.154663 0.000000 + 13 H 3.867227 4.273323 0.000000 + Stoichiometry C6H5NO + Framework group C1[X(C6H5NO)] + Deg. of freedom 33 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 2.708301 0.345722 -0.000006 + 2 7 0 1.939023 -0.575592 0.000002 + 3 1 0 -2.398949 -1.874041 -0.000004 + 4 1 0 -1.641785 2.344424 -0.000001 + 5 1 0 -3.223015 0.453166 -0.000005 + 6 6 0 0.547534 -0.220628 -0.000000 + 7 6 0 -2.158487 0.258826 -0.000003 + 8 6 0 0.096653 1.097495 0.000006 + 9 6 0 -0.332335 -1.294027 0.000006 + 10 6 0 -1.698013 -1.050621 -0.000005 + 11 6 0 -1.264671 1.330608 0.000002 + 12 1 0 0.810856 1.909190 0.000004 + 13 1 0 0.069233 -2.299288 0.000008 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.3051306 1.6625069 1.2658259 + Standard basis: def2TZVPP (5D, 7F) + There are 363 symmetry adapted cartesian basis functions of A symmetry. + There are 318 symmetry adapted basis functions of A symmetry. + 318 basis functions, 493 primitive gaussians, 363 cartesian basis functions + 28 alpha electrons 28 beta electrons + nuclear repulsion energy 326.0046819648 Hartrees. + NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 326.0044608371 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 13. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 O 1 2.0240 1.000 2.708301 0.345722 -0.000006 + 2 N 2 1.8900 1.000 1.939023 -0.575592 0.000002 + 3 H 3 1.2000 1.000 -2.398949 -1.874041 -0.000004 + 4 H 4 1.2000 1.000 -1.641785 2.344424 -0.000001 + 5 H 5 1.2000 1.000 -3.223015 0.453166 -0.000005 + 6 C 6 1.8500 1.000 0.547534 -0.220628 -0.000000 + 7 C 7 1.8500 1.000 -2.158487 0.258826 -0.000003 + 8 C 8 1.8500 1.000 0.096653 1.097495 0.000006 + 9 C 9 1.8500 1.000 -0.332335 -1.294027 0.000006 + 10 C 10 1.8500 1.000 -1.698013 -1.050621 -0.000005 + 11 C 11 1.8500 1.000 -1.264671 1.330608 0.000002 + 12 H 12 1.2000 1.000 0.810856 1.909190 0.000004 + 13 H 13 1.2000 1.000 0.069233 -2.299288 0.000008 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 326.0013293364 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6851 LenP2D= 16205. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 318 RedAO= T EigKep= 9.64D-06 NBF= 318 + NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-76680.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000000 0.000000 -0.000257 Ang= 0.03 deg. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 4370547. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1207. + Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1202 952. + Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1207. + Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1195 947. + Error on total polarization charges = 0.02620 + SCF Done: E(RM062X) = -361.535754395 A.U. after 10 cycles + NFock= 10 Conv=0.98D-08 -V/T= 2.0046 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.97 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6851 LenP2D= 16205. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.000323969 0.000489235 0.000009905 + 2 7 0.000884765 -0.000361434 -0.000014912 + 3 1 0.000086991 0.000048973 -0.000000276 + 4 1 0.000123856 -0.000027924 -0.000002077 + 5 1 -0.000041266 0.000023187 0.000000933 + 6 6 0.000022013 -0.000209874 -0.000004592 + 7 6 0.000067405 -0.000196750 -0.000003026 + 8 6 -0.000144488 0.000314744 0.000007083 + 9 6 0.000110577 -0.000201136 -0.000002262 + 10 6 -0.000143117 -0.000069859 -0.000000448 + 11 6 -0.000574190 0.000121300 0.000008304 + 12 1 0.000042384 -0.000004736 -0.000000837 + 13 1 -0.000110961 0.000074275 0.000002206 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000884765 RMS 0.000222825 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000593546 RMS 0.000157921 + Search for a local minimum. + Step number 6 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 + DE= -8.81D-05 DEPred=-8.66D-05 R= 1.02D+00 + TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4602D-02 + Trust test= 1.02D+00 RLast= 1.82D-02 DXMaxT set to 5.05D-01 + ITU= 1 1 1 0 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02011 0.02037 0.02040 0.02051 0.02086 + Eigenvalues --- 0.02131 0.02144 0.02178 0.02208 0.02225 + Eigenvalues --- 0.15494 0.15872 0.16000 0.16001 0.16040 + Eigenvalues --- 0.18785 0.21943 0.22112 0.25581 0.30791 + Eigenvalues --- 0.34994 0.35155 0.35690 0.35705 0.35756 + Eigenvalues --- 0.40847 0.41386 0.44701 0.46084 0.46638 + Eigenvalues --- 0.50784 0.52360 0.99427 + RFO step: Lambda=-4.13237835D-06 EMin= 2.01078395D-02 + Quartic linear search produced a step of 0.02596. + Iteration 1 RMS(Cart)= 0.00076784 RMS(Int)= 0.00000031 + Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000002 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.26815 -0.00059 0.00002 -0.00088 -0.00086 2.26729 + R2 2.71374 0.00058 0.00020 0.00160 0.00180 2.71554 + R3 2.04347 -0.00001 -0.00000 -0.00004 -0.00004 2.04343 + R4 2.04408 -0.00003 -0.00001 -0.00008 -0.00009 2.04400 + R5 2.04491 0.00004 0.00000 0.00011 0.00011 2.04502 + R6 2.63259 0.00000 -0.00001 -0.00008 -0.00009 2.63250 + R7 2.62281 0.00001 0.00002 -0.00009 -0.00007 2.62274 + R8 2.62304 0.00001 -0.00001 0.00004 0.00003 2.62307 + R9 2.63725 -0.00026 -0.00000 -0.00056 -0.00056 2.63669 + R10 2.60997 0.00032 -0.00003 0.00064 0.00062 2.61059 + R11 2.04312 0.00003 -0.00003 0.00009 0.00006 2.04318 + R12 2.62143 0.00017 -0.00003 0.00030 0.00027 2.62170 + R13 2.04563 0.00002 -0.00000 0.00004 0.00004 2.04567 + A1 2.01674 0.00005 0.00041 -0.00051 -0.00010 2.01664 + A2 2.15015 0.00029 -0.00002 0.00096 0.00095 2.15110 + A3 2.00767 0.00010 -0.00000 0.00034 0.00034 2.00801 + A4 2.12537 -0.00039 0.00002 -0.00131 -0.00129 2.12408 + A5 2.08952 0.00005 -0.00002 0.00017 0.00015 2.08967 + A6 2.08533 0.00009 -0.00000 0.00041 0.00041 2.08574 + A7 2.10834 -0.00014 0.00002 -0.00058 -0.00056 2.10778 + A8 2.06998 0.00029 -0.00001 0.00114 0.00113 2.07111 + A9 2.09041 -0.00018 0.00002 -0.00080 -0.00078 2.08964 + A10 2.12280 -0.00010 -0.00001 -0.00035 -0.00035 2.12244 + A11 2.08106 0.00014 -0.00001 0.00040 0.00039 2.08145 + A12 2.07491 0.00007 0.00006 0.00077 0.00083 2.07574 + A13 2.12722 -0.00021 -0.00005 -0.00117 -0.00122 2.12600 + A14 2.09822 0.00003 0.00004 0.00036 0.00040 2.09863 + A15 2.09964 -0.00016 -0.00002 -0.00092 -0.00095 2.09869 + A16 2.08532 0.00013 -0.00001 0.00056 0.00054 2.08587 + A17 2.09037 0.00015 0.00004 0.00098 0.00102 2.09139 + A18 2.09651 -0.00012 -0.00004 -0.00076 -0.00080 2.09571 + A19 2.09630 -0.00002 -0.00001 -0.00022 -0.00022 2.09608 + D1 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 + D2 3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14158 + D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 + D4 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 + D5 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 + D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 + D7 -3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 + D8 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 + D9 0.00002 -0.00000 -0.00000 -0.00002 -0.00003 -0.00001 + D10 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 + D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D12 -3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 + D13 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 + D14 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 + D15 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 + D16 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 + D17 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 + D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D19 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 + D20 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 + D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 + D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 + D24 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 + D25 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000594 0.000450 NO + RMS Force 0.000158 0.000300 YES + Maximum Displacement 0.002850 0.001800 NO + RMS Displacement 0.000768 0.001200 YES + Predicted change in Energy=-2.121303D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 3.175155 -0.580685 -0.045123 + 2 7 0 2.486322 0.401460 -0.024735 + 3 1 0 -1.727629 2.058872 0.046167 + 4 1 0 -1.328110 -2.208353 -0.011442 + 5 1 0 -2.745794 -0.190745 0.030488 + 6 6 0 1.069114 0.164185 -0.010727 + 7 6 0 -1.668683 -0.086761 0.018898 + 8 6 0 0.508042 -1.110857 -0.019803 + 9 6 0 0.282128 1.307140 0.012836 + 10 6 0 -1.099211 1.179079 0.027762 + 11 6 0 -0.868250 -1.229363 -0.004817 + 12 1 0 1.151424 -1.979606 -0.038252 + 13 1 0 0.765490 2.275734 0.019048 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 N 1.199798 0.000000 + 3 H 5.568921 4.528733 0.000000 + 4 H 4.788510 4.621817 4.286274 0.000000 + 5 H 5.934257 5.265813 2.469348 2.466238 0.000000 + 6 C 2.234150 1.437002 3.378586 3.372776 3.831604 + 7 C 4.869377 4.183818 2.146616 2.148968 1.082180 + 8 C 2.719414 2.490124 3.879402 2.139164 3.381802 + 9 C 3.454975 2.383304 2.146004 3.866801 3.378207 + 10 C 4.623017 3.669263 1.081334 3.395383 2.141882 + 11 C 4.095306 3.730031 3.399062 1.081636 2.145961 + 12 H 2.460185 2.729763 4.960380 2.490208 4.288713 + 13 H 3.737611 2.544815 2.502680 4.948851 4.291009 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.749434 0.000000 + 8 C 1.393060 2.405910 0.000000 + 9 C 1.387893 2.397637 2.428747 0.000000 + 10 C 2.394394 1.388067 2.798094 1.387343 0.000000 + 11 C 2.386502 1.395276 1.381466 2.785234 2.419710 + 12 H 2.145547 3.396930 1.081205 3.400145 3.879047 + 13 H 2.133474 3.392136 3.396585 1.082521 2.163293 + 11 12 13 + 11 C 0.000000 + 12 H 2.154777 0.000000 + 13 H 3.867219 4.273189 0.000000 + Stoichiometry C6H5NO + Framework group C1[X(C6H5NO)] + Deg. of freedom 33 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 2.709134 0.346247 -0.000003 + 2 7 0 1.940547 -0.575051 0.000004 + 3 1 0 -2.397567 -1.875124 0.000000 + 4 1 0 -1.642671 2.344151 0.000002 + 5 1 0 -3.224184 0.451759 0.000000 + 6 6 0 0.548017 -0.220319 0.000001 + 7 6 0 -2.159447 0.258244 -0.000000 + 8 6 0 0.095457 1.097181 -0.000001 + 9 6 0 -0.331831 -1.293685 -0.000002 + 10 6 0 -1.697745 -1.050786 -0.000000 + 11 6 0 -1.266226 1.330136 0.000000 + 12 1 0 0.809268 1.909263 0.000001 + 13 1 0 0.068905 -2.299300 -0.000001 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.3071405 1.6611871 1.2651749 + Standard basis: def2TZVPP (5D, 7F) + There are 363 symmetry adapted cartesian basis functions of A symmetry. + There are 318 symmetry adapted basis functions of A symmetry. + 318 basis functions, 493 primitive gaussians, 363 cartesian basis functions + 28 alpha electrons 28 beta electrons + nuclear repulsion energy 325.9657307007 Hartrees. + NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 325.9655095135 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 13. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 O 1 2.0240 1.000 2.709134 0.346247 -0.000003 + 2 N 2 1.8900 1.000 1.940547 -0.575051 0.000004 + 3 H 3 1.2000 1.000 -2.397567 -1.875124 0.000000 + 4 H 4 1.2000 1.000 -1.642671 2.344151 0.000002 + 5 H 5 1.2000 1.000 -3.224184 0.451759 0.000000 + 6 C 6 1.8500 1.000 0.548017 -0.220319 0.000001 + 7 C 7 1.8500 1.000 -2.159447 0.258244 -0.000000 + 8 C 8 1.8500 1.000 0.095457 1.097181 -0.000001 + 9 C 9 1.8500 1.000 -0.331831 -1.293685 -0.000002 + 10 C 10 1.8500 1.000 -1.697745 -1.050786 -0.000000 + 11 C 11 1.8500 1.000 -1.266226 1.330136 0.000000 + 12 H 12 1.2000 1.000 0.809268 1.909263 0.000001 + 13 H 13 1.2000 1.000 0.068905 -2.299300 -0.000001 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 325.9623791031 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6852 LenP2D= 16206. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 318 RedAO= T EigKep= 9.63D-06 NBF= 318 + NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-76680.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 -0.000180 Ang= -0.02 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 4370547. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1197. + Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1186 1118. + Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1197. + Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1199 1157. + Error on total polarization charges = 0.02621 + SCF Done: E(RM062X) = -361.535757087 A.U. after 9 cycles + NFock= 9 Conv=0.62D-08 -V/T= 2.0046 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.96 + (included in total energy above) + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6852 LenP2D= 16206. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.000062708 0.000047165 0.000001252 + 2 7 0.000142006 -0.000054863 -0.000002238 + 3 1 0.000024232 0.000029362 0.000000095 + 4 1 0.000051165 -0.000020246 -0.000000771 + 5 1 0.000002095 0.000025310 0.000000243 + 6 6 0.000009119 -0.000101615 -0.000000803 + 7 6 -0.000013103 -0.000065740 -0.000000764 + 8 6 -0.000010253 0.000145943 0.000001496 + 9 6 0.000005608 -0.000061228 -0.000001561 + 10 6 -0.000002181 0.000005878 0.000000508 + 11 6 -0.000123018 0.000061664 0.000002306 + 12 1 0.000016520 -0.000043540 -0.000000687 + 13 1 -0.000039482 0.000031909 0.000000924 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000145943 RMS 0.000050200 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000081474 RMS 0.000033980 + Search for a local minimum. + Step number 7 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 7 + DE= -2.69D-06 DEPred=-2.12D-06 R= 1.27D+00 + TightC=F SS= 1.41D+00 RLast= 3.92D-03 DXNew= 8.4853D-01 1.1772D-02 + Trust test= 1.27D+00 RLast= 3.92D-03 DXMaxT set to 5.05D-01 + ITU= 1 1 1 1 0 1 0 + Eigenvalues --- 0.02011 0.02037 0.02040 0.02051 0.02086 + Eigenvalues --- 0.02131 0.02144 0.02178 0.02208 0.02225 + Eigenvalues --- 0.13086 0.15903 0.16000 0.16013 0.16071 + Eigenvalues --- 0.19389 0.21981 0.22031 0.25128 0.29207 + Eigenvalues --- 0.34909 0.35141 0.35691 0.35716 0.35780 + Eigenvalues --- 0.40713 0.41559 0.44779 0.46037 0.46687 + Eigenvalues --- 0.51263 0.53176 0.98555 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 + RFO step: Lambda=-3.58711504D-07. + DidBck=F Rises=F RFO-DIIS coefs: 1.33812 -0.33812 + Iteration 1 RMS(Cart)= 0.00029569 RMS(Int)= 0.00000008 + Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.26729 -0.00008 -0.00029 0.00011 -0.00018 2.26711 + R2 2.71554 0.00008 0.00061 -0.00020 0.00040 2.71595 + R3 2.04343 0.00001 -0.00001 0.00004 0.00003 2.04345 + R4 2.04400 -0.00000 -0.00003 0.00001 -0.00002 2.04398 + R5 2.04502 -0.00000 0.00004 -0.00005 -0.00001 2.04501 + R6 2.63250 -0.00007 -0.00003 -0.00020 -0.00023 2.63227 + R7 2.62274 0.00003 -0.00002 0.00009 0.00006 2.62280 + R8 2.62307 0.00002 0.00001 0.00004 0.00005 2.62312 + R9 2.63669 -0.00005 -0.00019 0.00005 -0.00014 2.63655 + R10 2.61059 0.00005 0.00021 -0.00009 0.00012 2.61071 + R11 2.04318 0.00005 0.00002 0.00013 0.00015 2.04334 + R12 2.62170 0.00001 0.00009 -0.00008 0.00001 2.62171 + R13 2.04567 0.00001 0.00001 0.00002 0.00004 2.04570 + A1 2.01664 -0.00004 -0.00003 -0.00011 -0.00014 2.01650 + A2 2.15110 0.00001 0.00032 -0.00025 0.00007 2.15118 + A3 2.00801 0.00006 0.00011 0.00021 0.00032 2.00833 + A4 2.12408 -0.00008 -0.00044 0.00004 -0.00039 2.12368 + A5 2.08967 0.00001 0.00005 -0.00007 -0.00002 2.08965 + A6 2.08574 0.00004 0.00014 0.00013 0.00027 2.08600 + A7 2.10778 -0.00005 -0.00019 -0.00006 -0.00025 2.10754 + A8 2.07111 0.00006 0.00038 -0.00006 0.00033 2.07143 + A9 2.08964 -0.00003 -0.00026 0.00015 -0.00011 2.08952 + A10 2.12244 -0.00004 -0.00012 -0.00009 -0.00021 2.12223 + A11 2.08145 0.00003 0.00013 0.00003 0.00017 2.08162 + A12 2.07574 0.00004 0.00028 0.00016 0.00045 2.07618 + A13 2.12600 -0.00008 -0.00041 -0.00020 -0.00061 2.12539 + A14 2.09863 0.00002 0.00014 0.00008 0.00021 2.09884 + A15 2.09869 -0.00004 -0.00032 -0.00002 -0.00034 2.09835 + A16 2.08587 0.00002 0.00018 -0.00006 0.00013 2.08600 + A17 2.09139 0.00006 0.00035 0.00020 0.00055 2.09194 + A18 2.09571 -0.00007 -0.00027 -0.00030 -0.00057 2.09514 + A19 2.09608 0.00001 -0.00007 0.00010 0.00002 2.09610 + D1 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 + D2 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 + D3 -3.14159 -0.00000 0.00000 -0.00001 -0.00000 3.14159 + D4 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 + D5 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 + D6 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D7 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 + D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D9 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 + D10 3.14159 0.00000 -0.00000 0.00001 0.00000 -3.14159 + D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 + D12 3.14159 0.00000 -0.00000 0.00001 0.00000 -3.14159 + D13 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 + D14 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 + D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D16 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 + D17 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D19 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 + D20 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 + D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D22 -3.14159 -0.00000 0.00000 -0.00001 -0.00000 3.14159 + D23 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 + D24 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 + D25 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 + Item Value Threshold Converged? + Maximum Force 0.000081 0.000450 YES + RMS Force 0.000034 0.000300 YES + Maximum Displacement 0.001150 0.001800 YES + RMS Displacement 0.000296 0.001200 YES + Predicted change in Energy=-1.793564D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.1998 -DE/DX = -0.0001 ! + ! R2 R(2,6) 1.437 -DE/DX = 0.0001 ! + ! R3 R(3,10) 1.0813 -DE/DX = 0.0 ! + ! R4 R(4,11) 1.0816 -DE/DX = 0.0 ! + ! R5 R(5,7) 1.0822 -DE/DX = 0.0 ! + ! R6 R(6,8) 1.3931 -DE/DX = -0.0001 ! + ! R7 R(6,9) 1.3879 -DE/DX = 0.0 ! + ! R8 R(7,10) 1.3881 -DE/DX = 0.0 ! + ! R9 R(7,11) 1.3953 -DE/DX = 0.0 ! + ! R10 R(8,11) 1.3815 -DE/DX = 0.0 ! + ! R11 R(8,12) 1.0812 -DE/DX = 0.0 ! + ! R12 R(9,10) 1.3873 -DE/DX = 0.0 ! + ! R13 R(9,13) 1.0825 -DE/DX = 0.0 ! + ! A1 A(1,2,6) 115.5448 -DE/DX = 0.0 ! + ! A2 A(2,6,8) 123.2491 -DE/DX = 0.0 ! + ! A3 A(2,6,9) 115.0503 -DE/DX = 0.0001 ! + ! A4 A(8,6,9) 121.7006 -DE/DX = -0.0001 ! + ! A5 A(5,7,10) 119.729 -DE/DX = 0.0 ! + ! A6 A(5,7,11) 119.5039 -DE/DX = 0.0 ! + ! A7 A(10,7,11) 120.7671 -DE/DX = 0.0 ! + ! A8 A(6,8,11) 118.6657 -DE/DX = 0.0001 ! + ! A9 A(6,8,12) 119.7273 -DE/DX = 0.0 ! + ! A10 A(11,8,12) 121.607 -DE/DX = 0.0 ! + ! A11 A(6,9,10) 119.2584 -DE/DX = 0.0 ! + ! A12 A(6,9,13) 118.931 -DE/DX = 0.0 ! + ! A13 A(10,9,13) 121.8106 -DE/DX = -0.0001 ! + ! A14 A(3,10,7) 120.2424 -DE/DX = 0.0 ! + ! A15 A(3,10,9) 120.2462 -DE/DX = 0.0 ! + ! A16 A(7,10,9) 119.5115 -DE/DX = 0.0 ! + ! A17 A(4,11,7) 119.8281 -DE/DX = 0.0001 ! + ! A18 A(4,11,8) 120.0752 -DE/DX = -0.0001 ! + ! A19 A(7,11,8) 120.0967 -DE/DX = 0.0 ! + ! D1 D(1,2,6,8) -0.0004 -DE/DX = 0.0 ! + ! D2 D(1,2,6,9) 179.9995 -DE/DX = 0.0 ! + ! D3 D(2,6,8,11) 180.0002 -DE/DX = 0.0 ! + ! D4 D(2,6,8,12) -0.0001 -DE/DX = 0.0 ! + ! D5 D(9,6,8,11) 0.0003 -DE/DX = 0.0 ! + ! D6 D(9,6,8,12) 180.0001 -DE/DX = 0.0 ! + ! D7 D(2,6,9,10) -180.0002 -DE/DX = 0.0 ! + ! D8 D(2,6,9,13) 0.0001 -DE/DX = 0.0 ! + ! D9 D(8,6,9,10) -0.0004 -DE/DX = 0.0 ! + ! D10 D(8,6,9,13) -180.0001 -DE/DX = 0.0 ! + ! D11 D(5,7,10,3) 0.0 -DE/DX = 0.0 ! + ! D12 D(5,7,10,9) -180.0001 -DE/DX = 0.0 ! + ! D13 D(11,7,10,3) -180.0 -DE/DX = 0.0 ! + ! D14 D(11,7,10,9) -0.0001 -DE/DX = 0.0 ! + ! D15 D(5,7,11,4) 0.0001 -DE/DX = 0.0 ! + ! D16 D(5,7,11,8) -180.0 -DE/DX = 0.0 ! + ! D17 D(10,7,11,4) 180.0001 -DE/DX = 0.0 ! + ! D18 D(10,7,11,8) 0.0 -DE/DX = 0.0 ! + ! D19 D(6,8,11,4) -180.0002 -DE/DX = 0.0 ! + ! D20 D(6,8,11,7) -0.0001 -DE/DX = 0.0 ! + ! D21 D(12,8,11,4) 0.0 -DE/DX = 0.0 ! + ! D22 D(12,8,11,7) 180.0001 -DE/DX = 0.0 ! + ! D23 D(6,9,10,3) 180.0002 -DE/DX = 0.0 ! + ! D24 D(6,9,10,7) 0.0003 -DE/DX = 0.0 ! + ! D25 D(13,9,10,3) -0.0002 -DE/DX = 0.0 ! + ! D26 D(13,9,10,7) -180.0001 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 3.175155 -0.580685 -0.045123 + 2 7 0 2.486322 0.401460 -0.024735 + 3 1 0 -1.727629 2.058872 0.046167 + 4 1 0 -1.328110 -2.208353 -0.011442 + 5 1 0 -2.745794 -0.190745 0.030488 + 6 6 0 1.069114 0.164185 -0.010727 + 7 6 0 -1.668683 -0.086761 0.018898 + 8 6 0 0.508042 -1.110857 -0.019803 + 9 6 0 0.282128 1.307140 0.012836 + 10 6 0 -1.099211 1.179079 0.027762 + 11 6 0 -0.868250 -1.229363 -0.004817 + 12 1 0 1.151424 -1.979606 -0.038252 + 13 1 0 0.765490 2.275734 0.019048 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 N 1.199798 0.000000 + 3 H 5.568921 4.528733 0.000000 + 4 H 4.788510 4.621817 4.286274 0.000000 + 5 H 5.934257 5.265813 2.469348 2.466238 0.000000 + 6 C 2.234150 1.437002 3.378586 3.372776 3.831604 + 7 C 4.869377 4.183818 2.146616 2.148968 1.082180 + 8 C 2.719414 2.490124 3.879402 2.139164 3.381802 + 9 C 3.454975 2.383304 2.146004 3.866801 3.378207 + 10 C 4.623017 3.669263 1.081334 3.395383 2.141882 + 11 C 4.095306 3.730031 3.399062 1.081636 2.145961 + 12 H 2.460185 2.729763 4.960380 2.490208 4.288713 + 13 H 3.737611 2.544815 2.502680 4.948851 4.291009 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.749434 0.000000 + 8 C 1.393060 2.405910 0.000000 + 9 C 1.387893 2.397637 2.428747 0.000000 + 10 C 2.394394 1.388067 2.798094 1.387343 0.000000 + 11 C 2.386502 1.395276 1.381466 2.785234 2.419710 + 12 H 2.145547 3.396930 1.081205 3.400145 3.879047 + 13 H 2.133474 3.392136 3.396585 1.082521 2.163293 + 11 12 13 + 11 C 0.000000 + 12 H 2.154777 0.000000 + 13 H 3.867219 4.273189 0.000000 + Stoichiometry C6H5NO + Framework group C1[X(C6H5NO)] + Deg. of freedom 33 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 2.709134 0.346247 -0.000003 + 2 7 0 1.940547 -0.575051 0.000004 + 3 1 0 -2.397567 -1.875124 0.000000 + 4 1 0 -1.642671 2.344151 0.000002 + 5 1 0 -3.224184 0.451759 0.000000 + 6 6 0 0.548017 -0.220319 0.000001 + 7 6 0 -2.159447 0.258244 -0.000000 + 8 6 0 0.095457 1.097181 -0.000001 + 9 6 0 -0.331831 -1.293685 -0.000002 + 10 6 0 -1.697745 -1.050786 -0.000000 + 11 6 0 -1.266226 1.330136 0.000000 + 12 1 0 0.809268 1.909263 0.000001 + 13 1 0 0.068905 -2.299300 -0.000001 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.3071405 1.6611871 1.2651749 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.68529 -14.86789 -10.57635 -10.56011 -10.55882 + Alpha occ. eigenvalues -- -10.55857 -10.55424 -10.55334 -1.29198 -0.98774 + Alpha occ. eigenvalues -- -0.90122 -0.86130 -0.79030 -0.70683 -0.67434 + Alpha occ. eigenvalues -- -0.62123 -0.56676 -0.56200 -0.54435 -0.52101 + Alpha occ. eigenvalues -- -0.50516 -0.49473 -0.45176 -0.43484 -0.41480 + Alpha occ. eigenvalues -- -0.32682 -0.32526 -0.30595 + Alpha virt. eigenvalues -- -0.06402 0.00995 0.05060 0.09076 0.11764 + Alpha virt. eigenvalues -- 0.12345 0.13701 0.14810 0.15641 0.18875 + Alpha virt. eigenvalues -- 0.20393 0.23072 0.23463 0.24199 0.24975 + Alpha virt. eigenvalues -- 0.26372 0.27144 0.27377 0.28280 0.29081 + Alpha virt. eigenvalues -- 0.32692 0.35036 0.35637 0.36107 0.37660 + Alpha virt. eigenvalues -- 0.38124 0.39377 0.41959 0.42144 0.42644 + Alpha virt. eigenvalues -- 0.44011 0.44399 0.44919 0.45965 0.47769 + Alpha virt. eigenvalues -- 0.49914 0.50082 0.52043 0.52805 0.53156 + Alpha virt. eigenvalues -- 0.53812 0.55705 0.55768 0.60121 0.61881 + Alpha virt. eigenvalues -- 0.64372 0.65701 0.68681 0.68901 0.70500 + Alpha virt. eigenvalues -- 0.72108 0.72439 0.73328 0.73441 0.77851 + Alpha virt. eigenvalues -- 0.78850 0.79243 0.83764 0.84572 0.86243 + Alpha virt. eigenvalues -- 0.88503 0.91979 0.95805 0.98368 0.99365 + Alpha virt. eigenvalues -- 0.99766 1.00541 1.01435 1.02957 1.05568 + Alpha virt. eigenvalues -- 1.09050 1.09690 1.14411 1.15707 1.18545 + Alpha virt. eigenvalues -- 1.18771 1.20820 1.22409 1.22444 1.22713 + Alpha virt. eigenvalues -- 1.28344 1.29333 1.30646 1.32254 1.34843 + Alpha virt. eigenvalues -- 1.35737 1.36114 1.36754 1.39771 1.42028 + Alpha virt. eigenvalues -- 1.44019 1.46669 1.49529 1.50234 1.52000 + Alpha virt. eigenvalues -- 1.53159 1.53289 1.55495 1.55943 1.60287 + Alpha virt. eigenvalues -- 1.62657 1.63048 1.65297 1.69141 1.69381 + Alpha virt. eigenvalues -- 1.71996 1.74823 1.77100 1.77813 1.79834 + Alpha virt. eigenvalues -- 1.81700 1.84929 1.90355 1.92052 1.97355 + Alpha virt. eigenvalues -- 1.98367 2.01002 2.02864 2.05238 2.06829 + Alpha virt. eigenvalues -- 2.08346 2.12105 2.13487 2.18596 2.25597 + Alpha virt. eigenvalues -- 2.25996 2.29838 2.32344 2.33794 2.34716 + Alpha virt. eigenvalues -- 2.37932 2.39661 2.42592 2.49045 2.54930 + Alpha virt. eigenvalues -- 2.60780 2.63874 2.64566 2.69662 2.71540 + Alpha virt. eigenvalues -- 2.72655 2.73732 2.75162 2.75884 2.77207 + Alpha virt. eigenvalues -- 2.80526 2.81673 2.82023 2.84952 2.85331 + Alpha virt. eigenvalues -- 2.90509 2.91949 2.92586 2.93798 2.98161 + Alpha virt. eigenvalues -- 3.00369 3.01588 3.03280 3.04965 3.06013 + Alpha virt. eigenvalues -- 3.06466 3.08537 3.09375 3.11230 3.13212 + Alpha virt. eigenvalues -- 3.13305 3.14359 3.14530 3.16935 3.19294 + Alpha virt. eigenvalues -- 3.22307 3.26911 3.28961 3.29679 3.30120 + Alpha virt. eigenvalues -- 3.30519 3.31580 3.34082 3.35356 3.35421 + Alpha virt. eigenvalues -- 3.39135 3.40246 3.42632 3.42803 3.46443 + Alpha virt. eigenvalues -- 3.49583 3.52699 3.53469 3.57226 3.59694 + Alpha virt. eigenvalues -- 3.62307 3.69409 3.71773 3.72633 3.72754 + Alpha virt. eigenvalues -- 3.73810 3.75870 3.76301 3.77093 3.78073 + Alpha virt. eigenvalues -- 3.78793 3.80578 3.82283 3.85189 3.87424 + Alpha virt. eigenvalues -- 3.88625 3.90976 3.93383 3.96643 3.98163 + Alpha virt. eigenvalues -- 4.04604 4.04695 4.06718 4.08301 4.12692 + Alpha virt. eigenvalues -- 4.13895 4.14146 4.16762 4.19159 4.20376 + Alpha virt. eigenvalues -- 4.21602 4.21973 4.25610 4.26914 4.26963 + Alpha virt. eigenvalues -- 4.28141 4.29834 4.38221 4.45150 4.49545 + Alpha virt. eigenvalues -- 4.51664 4.52560 4.57345 4.58472 4.60790 + Alpha virt. eigenvalues -- 4.62538 4.64789 4.66751 4.70640 4.71161 + Alpha virt. eigenvalues -- 4.71956 4.75369 4.77172 4.80681 4.85017 + Alpha virt. eigenvalues -- 4.87410 4.93608 4.95803 4.96916 5.00341 + Alpha virt. eigenvalues -- 5.03798 5.07906 5.13284 5.17133 5.17141 + Alpha virt. eigenvalues -- 5.19267 5.21043 5.26755 5.28906 5.32806 + Alpha virt. eigenvalues -- 5.36753 5.39755 5.42758 5.46031 5.52271 + Alpha virt. eigenvalues -- 5.60961 5.61124 5.67691 5.72791 5.77037 + Alpha virt. eigenvalues -- 5.99935 6.06917 6.10178 6.27771 6.32299 + Alpha virt. eigenvalues -- 6.36626 6.51848 6.73279 6.85777 6.98670 + Alpha virt. eigenvalues -- 7.11497 7.40889 22.68091 23.16173 23.27310 + Alpha virt. eigenvalues -- 23.30790 23.36306 24.11813 32.41707 44.03612 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 O 8.127300 0.222340 0.000006 -0.000107 0.000007 -0.151688 + 2 N 0.222340 6.372512 -0.000170 -0.000044 -0.000025 0.401595 + 3 H 0.000006 -0.000170 0.462412 -0.000230 -0.002298 0.009891 + 4 H -0.000107 -0.000044 -0.000230 0.459705 -0.001829 0.003202 + 5 H 0.000007 -0.000025 -0.002298 -0.001829 0.466192 -0.004856 + 6 C -0.151688 0.401595 0.009891 0.003202 -0.004856 5.865142 + 7 C 0.002745 -0.007650 -0.029389 -0.023076 0.424332 -0.242040 + 8 C 0.034416 -0.102708 -0.003317 -0.019199 0.009786 -0.233739 + 9 C 0.017185 -0.019359 -0.031168 -0.000301 0.008738 -0.071592 + 10 C -0.003203 0.005062 0.425476 0.002501 -0.032761 0.251546 + 11 C -0.012773 0.026364 0.005532 0.413433 -0.033824 0.299813 + 12 H 0.038512 -0.021481 0.000002 -0.001775 0.000033 -0.086083 + 13 H -0.000436 0.023991 -0.003733 0.000033 0.000021 -0.103570 + 7 8 9 10 11 12 + 1 O 0.002745 0.034416 0.017185 -0.003203 -0.012773 0.038512 + 2 N -0.007650 -0.102708 -0.019359 0.005062 0.026364 -0.021481 + 3 H -0.029389 -0.003317 -0.031168 0.425476 0.005532 0.000002 + 4 H -0.023076 -0.019199 -0.000301 0.002501 0.413433 -0.001775 + 5 H 0.424332 0.009786 0.008738 -0.032761 -0.033824 0.000033 + 6 C -0.242040 -0.233739 -0.071592 0.251546 0.299813 -0.086083 + 7 C 5.003541 0.151658 0.120589 0.361900 0.332130 0.013963 + 8 C 0.151658 5.577169 0.406495 -0.285635 0.134362 0.451010 + 9 C 0.120589 0.406495 5.262929 0.247447 -0.275933 0.026670 + 10 C 0.361900 -0.285635 0.247447 5.121907 0.119939 -0.009520 + 11 C 0.332130 0.134362 -0.275933 0.119939 5.197368 -0.048820 + 12 H 0.013963 0.451010 0.026670 -0.009520 -0.048820 0.467368 + 13 H 0.016204 0.036056 0.447975 -0.051182 -0.012016 0.000887 + 13 + 1 O -0.000436 + 2 N 0.023991 + 3 H -0.003733 + 4 H 0.000033 + 5 H 0.000021 + 6 C -0.103570 + 7 C 0.016204 + 8 C 0.036056 + 9 C 0.447975 + 10 C -0.051182 + 11 C -0.012016 + 12 H 0.000887 + 13 H 0.483825 + Mulliken charges: + 1 + 1 O -0.274303 + 2 N 0.099573 + 3 H 0.166985 + 4 H 0.167688 + 5 H 0.166484 + 6 C 0.062378 + 7 C -0.124906 + 8 C -0.156354 + 9 C -0.139673 + 10 C -0.153476 + 11 C -0.145575 + 12 H 0.169234 + 13 H 0.161946 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.274303 + 2 N 0.099573 + 6 C 0.062378 + 7 C 0.041578 + 8 C 0.012880 + 9 C 0.022273 + 10 C 0.013509 + 11 C 0.022112 + Electronic spatial extent (au): = 883.0161 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -4.4684 Y= 0.3293 Z= 0.0000 Tot= 4.4805 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -49.2624 YY= -40.2659 ZZ= -48.1531 + XY= 0.7260 XZ= -0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -3.3686 YY= 5.6279 ZZ= -2.2593 + XY= 0.7260 XZ= -0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -35.9289 YYY= 2.9174 ZZZ= -0.0000 XYY= -4.9509 + XXY= 1.8745 XXZ= 0.0000 XZZ= 9.2681 YZZ= 0.1995 + YYZ= -0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -810.6769 YYYY= -279.1133 ZZZZ= -52.3199 XXXY= 3.3049 + XXXZ= -0.0001 YYYX= 7.8732 YYYZ= 0.0001 ZZZX= -0.0000 + ZZZY= 0.0000 XXYY= -175.7071 XXZZ= -143.5218 YYZZ= -67.2612 + XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= 1.1179 + N-N= 3.259623791031D+02 E-N=-1.494468854923D+03 KE= 3.598723860570D+02 + 1\1\GINC-SHAS0303\FOpt\RM062X\def2TZVPP\C6H5N1O1\JVALEGRE@COLOSTATE.ED + U\31-Dec-2018\0\\#opt=(maxcycles=200) freq=noraman def2tzvpp empirical + dispersion=gd3 m062x scrf=(solvent=Chloroform,smd)\\aminox_subs_conf71 + 3\\0,1\O,3.1751551118,-0.5806853959,-0.0451227737\N,2.4863220514,0.401 + 4600133,-0.0247349988\H,-1.7276287023,2.0588719733,0.0461669865\H,-1.3 + 281098432,-2.2083530008,-0.0114415893\H,-2.7457937272,-0.1907446773,0. + 0304875939\C,1.0691137355,0.1641854424,-0.0107268622\C,-1.6686833292,- + 0.0867614084,0.0188984258\C,0.5080424525,-1.1108569652,-0.0198029275\C + ,0.2821282205,1.3071401024,0.0128355385\C,-1.0992106678,1.1790789601,0 + .0277619971\C,-0.8682497833,-1.2293633839,-0.0048169975\H,1.151424379, + -1.9796056343,-0.0382521574\H,0.7654901023,2.2757339743,0.0190477647\\ + Version=ES64L-G16RevA.03\State=1-A\HF=-361.5357571\RMSD=6.244e-09\RMSF + =5.020e-05\Dipole=-1.7625479,0.0175842,0.0212885\Quadrupole=-2.5475552 + ,4.2264898,-1.6789346,0.024831,0.0106879,0.0728439\PG=C01 [X(C6H5N1O1) + ]\\@ + + + THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES + BUT IN HAVING NEW EYES. + -- MARCEL PROUST + Job cpu time: 0 days 2 hours 29 minutes 5.3 seconds. + Elapsed time: 0 days 0 hours 6 minutes 17.3 seconds. + File lengths (MBytes): RWF= 200 Int= 0 D2E= 0 Chk= 24 Scr= 16 + Normal termination of Gaussian 16 at Mon Dec 31 22:35:03 2018. + Link1: Proceeding to internal job step number 2. + --------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPP Freq + --------------------------------------------------------------------- + 1/6=200,10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=1,124=31,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/6=200,10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-76680.chk" + ------------------- + aminox_subs_conf713 + ------------------- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + O,0,3.1751551118,-0.5806853959,-0.0451227737 + N,0,2.4863220514,0.4014600133,-0.0247349988 + H,0,-1.7276287023,2.0588719733,0.0461669865 + H,0,-1.3281098432,-2.2083530008,-0.0114415893 + H,0,-2.7457937272,-0.1907446773,0.0304875939 + C,0,1.0691137355,0.1641854424,-0.0107268622 + C,0,-1.6686833292,-0.0867614084,0.0188984258 + C,0,0.5080424525,-1.1108569652,-0.0198029275 + C,0,0.2821282205,1.3071401024,0.0128355385 + C,0,-1.0992106678,1.1790789601,0.0277619971 + C,0,-0.8682497833,-1.2293633839,-0.0048169975 + H,0,1.151424379,-1.9796056343,-0.0382521574 + H,0,0.7654901023,2.2757339743,0.0190477647 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.1998 calculate D2E/DX2 analytically ! + ! R2 R(2,6) 1.437 calculate D2E/DX2 analytically ! + ! R3 R(3,10) 1.0813 calculate D2E/DX2 analytically ! + ! R4 R(4,11) 1.0816 calculate D2E/DX2 analytically ! + ! R5 R(5,7) 1.0822 calculate D2E/DX2 analytically ! + ! R6 R(6,8) 1.3931 calculate D2E/DX2 analytically ! + ! R7 R(6,9) 1.3879 calculate D2E/DX2 analytically ! + ! R8 R(7,10) 1.3881 calculate D2E/DX2 analytically ! + ! R9 R(7,11) 1.3953 calculate D2E/DX2 analytically ! + ! R10 R(8,11) 1.3815 calculate D2E/DX2 analytically ! + ! R11 R(8,12) 1.0812 calculate D2E/DX2 analytically ! + ! R12 R(9,10) 1.3873 calculate D2E/DX2 analytically ! + ! R13 R(9,13) 1.0825 calculate D2E/DX2 analytically ! + ! A1 A(1,2,6) 115.5448 calculate D2E/DX2 analytically ! + ! A2 A(2,6,8) 123.2491 calculate D2E/DX2 analytically ! + ! A3 A(2,6,9) 115.0503 calculate D2E/DX2 analytically ! + ! A4 A(8,6,9) 121.7006 calculate D2E/DX2 analytically ! + ! A5 A(5,7,10) 119.729 calculate D2E/DX2 analytically ! + ! A6 A(5,7,11) 119.5039 calculate D2E/DX2 analytically ! + ! A7 A(10,7,11) 120.7671 calculate D2E/DX2 analytically ! + ! A8 A(6,8,11) 118.6657 calculate D2E/DX2 analytically ! + ! A9 A(6,8,12) 119.7273 calculate D2E/DX2 analytically ! + ! A10 A(11,8,12) 121.607 calculate D2E/DX2 analytically ! + ! A11 A(6,9,10) 119.2584 calculate D2E/DX2 analytically ! + ! A12 A(6,9,13) 118.931 calculate D2E/DX2 analytically ! + ! A13 A(10,9,13) 121.8106 calculate D2E/DX2 analytically ! + ! A14 A(3,10,7) 120.2424 calculate D2E/DX2 analytically ! + ! A15 A(3,10,9) 120.2462 calculate D2E/DX2 analytically ! + ! A16 A(7,10,9) 119.5115 calculate D2E/DX2 analytically ! + ! A17 A(4,11,7) 119.8281 calculate D2E/DX2 analytically ! + ! A18 A(4,11,8) 120.0752 calculate D2E/DX2 analytically ! + ! A19 A(7,11,8) 120.0967 calculate D2E/DX2 analytically ! + ! D1 D(1,2,6,8) -0.0004 calculate D2E/DX2 analytically ! + ! D2 D(1,2,6,9) 179.9995 calculate D2E/DX2 analytically ! + ! D3 D(2,6,8,11) -179.9998 calculate D2E/DX2 analytically ! + ! D4 D(2,6,8,12) -0.0001 calculate D2E/DX2 analytically ! + ! D5 D(9,6,8,11) 0.0003 calculate D2E/DX2 analytically ! + ! D6 D(9,6,8,12) -179.9999 calculate D2E/DX2 analytically ! + ! D7 D(2,6,9,10) 179.9998 calculate D2E/DX2 analytically ! + ! D8 D(2,6,9,13) 0.0001 calculate D2E/DX2 analytically ! + ! D9 D(8,6,9,10) -0.0004 calculate D2E/DX2 analytically ! + ! D10 D(8,6,9,13) 179.9999 calculate D2E/DX2 analytically ! + ! D11 D(5,7,10,3) 0.0 calculate D2E/DX2 analytically ! + ! D12 D(5,7,10,9) 179.9999 calculate D2E/DX2 analytically ! + ! D13 D(11,7,10,3) 180.0 calculate D2E/DX2 analytically ! + ! D14 D(11,7,10,9) -0.0001 calculate D2E/DX2 analytically ! + ! D15 D(5,7,11,4) 0.0001 calculate D2E/DX2 analytically ! + ! D16 D(5,7,11,8) -180.0 calculate D2E/DX2 analytically ! + ! D17 D(10,7,11,4) -179.9999 calculate D2E/DX2 analytically ! + ! D18 D(10,7,11,8) 0.0 calculate D2E/DX2 analytically ! + ! D19 D(6,8,11,4) 179.9998 calculate D2E/DX2 analytically ! + ! D20 D(6,8,11,7) -0.0001 calculate D2E/DX2 analytically ! + ! D21 D(12,8,11,4) 0.0 calculate D2E/DX2 analytically ! + ! D22 D(12,8,11,7) -179.9999 calculate D2E/DX2 analytically ! + ! D23 D(6,9,10,3) -179.9998 calculate D2E/DX2 analytically ! + ! D24 D(6,9,10,7) 0.0003 calculate D2E/DX2 analytically ! + ! D25 D(13,9,10,3) -0.0002 calculate D2E/DX2 analytically ! + ! D26 D(13,9,10,7) 179.9999 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 3.175155 -0.580685 -0.045123 + 2 7 0 2.486322 0.401460 -0.024735 + 3 1 0 -1.727629 2.058872 0.046167 + 4 1 0 -1.328110 -2.208353 -0.011442 + 5 1 0 -2.745794 -0.190745 0.030488 + 6 6 0 1.069114 0.164185 -0.010727 + 7 6 0 -1.668683 -0.086761 0.018898 + 8 6 0 0.508042 -1.110857 -0.019803 + 9 6 0 0.282128 1.307140 0.012836 + 10 6 0 -1.099211 1.179079 0.027762 + 11 6 0 -0.868250 -1.229363 -0.004817 + 12 1 0 1.151424 -1.979606 -0.038252 + 13 1 0 0.765490 2.275734 0.019048 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 N 1.199798 0.000000 + 3 H 5.568921 4.528733 0.000000 + 4 H 4.788510 4.621817 4.286274 0.000000 + 5 H 5.934257 5.265813 2.469348 2.466238 0.000000 + 6 C 2.234150 1.437002 3.378586 3.372776 3.831604 + 7 C 4.869377 4.183818 2.146616 2.148968 1.082180 + 8 C 2.719414 2.490124 3.879402 2.139164 3.381802 + 9 C 3.454975 2.383304 2.146004 3.866801 3.378207 + 10 C 4.623017 3.669263 1.081334 3.395383 2.141882 + 11 C 4.095306 3.730031 3.399062 1.081636 2.145961 + 12 H 2.460185 2.729763 4.960380 2.490208 4.288713 + 13 H 3.737611 2.544815 2.502680 4.948851 4.291009 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.749434 0.000000 + 8 C 1.393060 2.405910 0.000000 + 9 C 1.387893 2.397637 2.428747 0.000000 + 10 C 2.394394 1.388067 2.798094 1.387343 0.000000 + 11 C 2.386502 1.395276 1.381466 2.785234 2.419710 + 12 H 2.145547 3.396930 1.081205 3.400145 3.879047 + 13 H 2.133474 3.392136 3.396585 1.082521 2.163293 + 11 12 13 + 11 C 0.000000 + 12 H 2.154777 0.000000 + 13 H 3.867219 4.273189 0.000000 + Stoichiometry C6H5NO + Framework group C1[X(C6H5NO)] + Deg. of freedom 33 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 2.709134 0.346247 -0.000003 + 2 7 0 1.940547 -0.575051 0.000004 + 3 1 0 -2.397567 -1.875124 0.000000 + 4 1 0 -1.642671 2.344151 0.000002 + 5 1 0 -3.224184 0.451759 0.000000 + 6 6 0 0.548017 -0.220319 0.000001 + 7 6 0 -2.159447 0.258244 -0.000000 + 8 6 0 0.095457 1.097181 -0.000001 + 9 6 0 -0.331831 -1.293685 -0.000002 + 10 6 0 -1.697745 -1.050786 -0.000000 + 11 6 0 -1.266226 1.330136 0.000000 + 12 1 0 0.809268 1.909263 0.000001 + 13 1 0 0.068905 -2.299300 -0.000001 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.3071405 1.6611871 1.2651749 + Standard basis: def2TZVPP (5D, 7F) + There are 363 symmetry adapted cartesian basis functions of A symmetry. + There are 318 symmetry adapted basis functions of A symmetry. + 318 basis functions, 493 primitive gaussians, 363 cartesian basis functions + 28 alpha electrons 28 beta electrons + nuclear repulsion energy 325.9657307007 Hartrees. + NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 325.9655095135 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 13. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 O 1 2.0240 1.000 2.709134 0.346247 -0.000003 + 2 N 2 1.8900 1.000 1.940547 -0.575051 0.000004 + 3 H 3 1.2000 1.000 -2.397567 -1.875124 0.000000 + 4 H 4 1.2000 1.000 -1.642671 2.344151 0.000002 + 5 H 5 1.2000 1.000 -3.224184 0.451759 0.000000 + 6 C 6 1.8500 1.000 0.548017 -0.220319 0.000001 + 7 C 7 1.8500 1.000 -2.159447 0.258244 -0.000000 + 8 C 8 1.8500 1.000 0.095457 1.097181 -0.000001 + 9 C 9 1.8500 1.000 -0.331831 -1.293685 -0.000002 + 10 C 10 1.8500 1.000 -1.697745 -1.050786 -0.000000 + 11 C 11 1.8500 1.000 -1.266226 1.330136 0.000000 + 12 H 12 1.2000 1.000 0.809268 1.909263 0.000001 + 13 H 13 1.2000 1.000 0.068905 -2.299300 -0.000001 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 325.9623791031 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6852 LenP2D= 16206. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 318 RedAO= T EigKep= 9.63D-06 NBF= 318 + NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/jvalegre@colostate.edu/1580876/Gau-76680.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 4370547. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1197. + Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1170 1098. + Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1197. + Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1199 1157. + Error on total polarization charges = 0.02621 + SCF Done: E(RM062X) = -361.535757087 A.U. after 1 cycles + NFock= 1 Conv=0.10D-08 -V/T= 2.0046 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.96 + (included in total energy above) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 318 + NBasis= 318 NAE= 28 NBE= 28 NFC= 0 NFV= 0 + NROrb= 318 NOA= 28 NOB= 28 NVA= 290 NVB= 290 + + **** Warning!!: The largest alpha MO coefficient is 0.71904989D+02 + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6852 LenP2D= 16206. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 14 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=1111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=1314028848. + There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 39 vectors produced by pass 0 Test12= 1.93D-14 2.38D-09 XBig12= 9.27D+01 6.47D+00. + AX will form 39 AO Fock derivatives at one time. + 39 vectors produced by pass 1 Test12= 1.93D-14 2.38D-09 XBig12= 9.33D+00 5.65D-01. + 39 vectors produced by pass 2 Test12= 1.93D-14 2.38D-09 XBig12= 2.21D-01 9.52D-02. + 39 vectors produced by pass 3 Test12= 1.93D-14 2.38D-09 XBig12= 2.88D-03 8.07D-03. + 39 vectors produced by pass 4 Test12= 1.93D-14 2.38D-09 XBig12= 2.71D-05 6.69D-04. + 39 vectors produced by pass 5 Test12= 1.93D-14 2.38D-09 XBig12= 1.55D-07 5.11D-05. + 37 vectors produced by pass 6 Test12= 1.93D-14 2.38D-09 XBig12= 6.30D-10 2.64D-06. + 8 vectors produced by pass 7 Test12= 1.93D-14 2.38D-09 XBig12= 2.21D-12 1.64D-07. + 3 vectors produced by pass 8 Test12= 1.93D-14 2.38D-09 XBig12= 8.59D-15 1.01D-08. + InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 + Solved reduced A of dimension 282 with 42 vectors. + Isotropic polarizability for W= 0.000000 103.30 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.68529 -14.86789 -10.57635 -10.56011 -10.55882 + Alpha occ. eigenvalues -- -10.55857 -10.55424 -10.55334 -1.29198 -0.98774 + Alpha occ. eigenvalues -- -0.90122 -0.86130 -0.79030 -0.70683 -0.67434 + Alpha occ. eigenvalues -- -0.62123 -0.56676 -0.56200 -0.54435 -0.52101 + Alpha occ. eigenvalues -- -0.50516 -0.49473 -0.45176 -0.43484 -0.41480 + Alpha occ. eigenvalues -- -0.32682 -0.32526 -0.30595 + Alpha virt. eigenvalues -- -0.06402 0.00995 0.05060 0.09076 0.11764 + Alpha virt. eigenvalues -- 0.12345 0.13701 0.14810 0.15641 0.18875 + Alpha virt. eigenvalues -- 0.20393 0.23072 0.23463 0.24199 0.24975 + Alpha virt. eigenvalues -- 0.26372 0.27144 0.27377 0.28280 0.29081 + Alpha virt. eigenvalues -- 0.32692 0.35036 0.35637 0.36107 0.37660 + Alpha virt. eigenvalues -- 0.38124 0.39377 0.41959 0.42144 0.42644 + Alpha virt. eigenvalues -- 0.44011 0.44399 0.44919 0.45965 0.47769 + Alpha virt. eigenvalues -- 0.49914 0.50082 0.52043 0.52805 0.53156 + Alpha virt. eigenvalues -- 0.53812 0.55705 0.55768 0.60121 0.61881 + Alpha virt. eigenvalues -- 0.64372 0.65701 0.68681 0.68901 0.70500 + Alpha virt. eigenvalues -- 0.72108 0.72439 0.73328 0.73441 0.77851 + Alpha virt. eigenvalues -- 0.78850 0.79243 0.83764 0.84572 0.86243 + Alpha virt. eigenvalues -- 0.88503 0.91979 0.95805 0.98368 0.99365 + Alpha virt. eigenvalues -- 0.99766 1.00541 1.01435 1.02957 1.05568 + Alpha virt. eigenvalues -- 1.09050 1.09690 1.14411 1.15707 1.18545 + Alpha virt. eigenvalues -- 1.18771 1.20820 1.22409 1.22444 1.22713 + Alpha virt. eigenvalues -- 1.28344 1.29333 1.30646 1.32254 1.34843 + Alpha virt. eigenvalues -- 1.35737 1.36114 1.36754 1.39771 1.42028 + Alpha virt. eigenvalues -- 1.44019 1.46670 1.49529 1.50234 1.52000 + Alpha virt. eigenvalues -- 1.53159 1.53289 1.55495 1.55943 1.60287 + Alpha virt. eigenvalues -- 1.62657 1.63048 1.65297 1.69141 1.69381 + Alpha virt. eigenvalues -- 1.71996 1.74823 1.77100 1.77813 1.79834 + Alpha virt. eigenvalues -- 1.81700 1.84929 1.90355 1.92052 1.97355 + Alpha virt. eigenvalues -- 1.98367 2.01002 2.02864 2.05238 2.06829 + Alpha virt. eigenvalues -- 2.08346 2.12105 2.13487 2.18596 2.25597 + Alpha virt. eigenvalues -- 2.25996 2.29838 2.32344 2.33794 2.34716 + Alpha virt. eigenvalues -- 2.37932 2.39661 2.42592 2.49045 2.54930 + Alpha virt. eigenvalues -- 2.60780 2.63874 2.64566 2.69662 2.71540 + Alpha virt. eigenvalues -- 2.72655 2.73732 2.75162 2.75884 2.77207 + Alpha virt. eigenvalues -- 2.80526 2.81673 2.82023 2.84952 2.85331 + Alpha virt. eigenvalues -- 2.90509 2.91949 2.92586 2.93798 2.98161 + Alpha virt. eigenvalues -- 3.00369 3.01588 3.03280 3.04965 3.06013 + Alpha virt. eigenvalues -- 3.06466 3.08537 3.09375 3.11230 3.13212 + Alpha virt. eigenvalues -- 3.13305 3.14359 3.14530 3.16935 3.19294 + Alpha virt. eigenvalues -- 3.22307 3.26911 3.28961 3.29679 3.30120 + Alpha virt. eigenvalues -- 3.30519 3.31580 3.34082 3.35356 3.35421 + Alpha virt. eigenvalues -- 3.39135 3.40246 3.42632 3.42803 3.46443 + Alpha virt. eigenvalues -- 3.49583 3.52699 3.53469 3.57226 3.59694 + Alpha virt. eigenvalues -- 3.62307 3.69409 3.71773 3.72633 3.72754 + Alpha virt. eigenvalues -- 3.73810 3.75870 3.76301 3.77093 3.78073 + Alpha virt. eigenvalues -- 3.78793 3.80578 3.82283 3.85189 3.87424 + Alpha virt. eigenvalues -- 3.88625 3.90976 3.93383 3.96643 3.98163 + Alpha virt. eigenvalues -- 4.04604 4.04695 4.06718 4.08301 4.12692 + Alpha virt. eigenvalues -- 4.13895 4.14146 4.16762 4.19159 4.20376 + Alpha virt. eigenvalues -- 4.21602 4.21973 4.25610 4.26914 4.26963 + Alpha virt. eigenvalues -- 4.28141 4.29834 4.38221 4.45150 4.49545 + Alpha virt. eigenvalues -- 4.51664 4.52560 4.57345 4.58472 4.60790 + Alpha virt. eigenvalues -- 4.62538 4.64789 4.66751 4.70640 4.71161 + Alpha virt. eigenvalues -- 4.71956 4.75369 4.77172 4.80681 4.85017 + Alpha virt. eigenvalues -- 4.87410 4.93608 4.95803 4.96916 5.00341 + Alpha virt. eigenvalues -- 5.03798 5.07906 5.13284 5.17133 5.17141 + Alpha virt. eigenvalues -- 5.19267 5.21043 5.26755 5.28906 5.32806 + Alpha virt. eigenvalues -- 5.36753 5.39755 5.42758 5.46031 5.52271 + Alpha virt. eigenvalues -- 5.60961 5.61124 5.67691 5.72791 5.77037 + Alpha virt. eigenvalues -- 5.99935 6.06917 6.10178 6.27771 6.32299 + Alpha virt. eigenvalues -- 6.36626 6.51848 6.73279 6.85777 6.98670 + Alpha virt. eigenvalues -- 7.11497 7.40889 22.68091 23.16173 23.27310 + Alpha virt. eigenvalues -- 23.30790 23.36306 24.11813 32.41707 44.03612 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 O 8.127300 0.222340 0.000006 -0.000107 0.000007 -0.151688 + 2 N 0.222340 6.372512 -0.000170 -0.000044 -0.000025 0.401596 + 3 H 0.000006 -0.000170 0.462412 -0.000230 -0.002298 0.009891 + 4 H -0.000107 -0.000044 -0.000230 0.459705 -0.001829 0.003202 + 5 H 0.000007 -0.000025 -0.002298 -0.001829 0.466192 -0.004856 + 6 C -0.151688 0.401596 0.009891 0.003202 -0.004856 5.865142 + 7 C 0.002745 -0.007650 -0.029389 -0.023076 0.424332 -0.242040 + 8 C 0.034416 -0.102708 -0.003317 -0.019199 0.009786 -0.233739 + 9 C 0.017185 -0.019359 -0.031168 -0.000301 0.008738 -0.071592 + 10 C -0.003203 0.005062 0.425476 0.002501 -0.032761 0.251546 + 11 C -0.012773 0.026364 0.005532 0.413433 -0.033824 0.299813 + 12 H 0.038512 -0.021481 0.000002 -0.001775 0.000033 -0.086083 + 13 H -0.000436 0.023991 -0.003733 0.000033 0.000021 -0.103570 + 7 8 9 10 11 12 + 1 O 0.002745 0.034416 0.017185 -0.003203 -0.012773 0.038512 + 2 N -0.007650 -0.102708 -0.019359 0.005062 0.026364 -0.021481 + 3 H -0.029389 -0.003317 -0.031168 0.425476 0.005532 0.000002 + 4 H -0.023076 -0.019199 -0.000301 0.002501 0.413433 -0.001775 + 5 H 0.424332 0.009786 0.008738 -0.032761 -0.033824 0.000033 + 6 C -0.242040 -0.233739 -0.071592 0.251546 0.299813 -0.086083 + 7 C 5.003541 0.151658 0.120589 0.361900 0.332130 0.013963 + 8 C 0.151658 5.577169 0.406495 -0.285635 0.134362 0.451010 + 9 C 0.120589 0.406495 5.262929 0.247447 -0.275933 0.026670 + 10 C 0.361900 -0.285635 0.247447 5.121907 0.119939 -0.009520 + 11 C 0.332130 0.134362 -0.275933 0.119939 5.197368 -0.048820 + 12 H 0.013963 0.451010 0.026670 -0.009520 -0.048820 0.467368 + 13 H 0.016204 0.036056 0.447975 -0.051182 -0.012016 0.000887 + 13 + 1 O -0.000436 + 2 N 0.023991 + 3 H -0.003733 + 4 H 0.000033 + 5 H 0.000021 + 6 C -0.103570 + 7 C 0.016204 + 8 C 0.036056 + 9 C 0.447975 + 10 C -0.051182 + 11 C -0.012016 + 12 H 0.000887 + 13 H 0.483825 + Mulliken charges: + 1 + 1 O -0.274303 + 2 N 0.099573 + 3 H 0.166985 + 4 H 0.167688 + 5 H 0.166484 + 6 C 0.062379 + 7 C -0.124906 + 8 C -0.156354 + 9 C -0.139673 + 10 C -0.153475 + 11 C -0.145575 + 12 H 0.169234 + 13 H 0.161946 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.274303 + 2 N 0.099573 + 6 C 0.062379 + 7 C 0.041578 + 8 C 0.012880 + 9 C 0.022273 + 10 C 0.013509 + 11 C 0.022112 + APT charges: + 1 + 1 O -0.684534 + 2 N 0.770092 + 3 H 0.069670 + 4 H 0.062218 + 5 H 0.068362 + 6 C -0.324406 + 7 C 0.078147 + 8 C 0.009398 + 9 C 0.057314 + 10 C -0.138011 + 11 C -0.168008 + 12 H 0.107416 + 13 H 0.092342 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.684534 + 2 N 0.770092 + 6 C -0.324406 + 7 C 0.146509 + 8 C 0.116815 + 9 C 0.149656 + 10 C -0.068342 + 11 C -0.105789 + Electronic spatial extent (au): = 883.0161 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -4.4684 Y= 0.3293 Z= 0.0000 Tot= 4.4805 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -49.2624 YY= -40.2659 ZZ= -48.1531 + XY= 0.7260 XZ= -0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -3.3686 YY= 5.6279 ZZ= -2.2593 + XY= 0.7260 XZ= -0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -35.9289 YYY= 2.9174 ZZZ= -0.0000 XYY= -4.9509 + XXY= 1.8745 XXZ= 0.0000 XZZ= 9.2681 YZZ= 0.1995 + YYZ= -0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -810.6769 YYYY= -279.1133 ZZZZ= -52.3199 XXXY= 3.3049 + XXXZ= -0.0001 YYYX= 7.8732 YYYZ= 0.0001 ZZZX= -0.0000 + ZZZY= 0.0000 XXYY= -175.7071 XXZZ= -143.5218 YYZZ= -67.2612 + XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= 1.1179 + N-N= 3.259623791031D+02 E-N=-1.494468853066D+03 KE= 3.598723856436D+02 + Exact polarizability: 145.584 2.753 110.263 -0.000 -0.000 54.052 + Approx polarizability: 142.143 5.688 112.604 -0.000 -0.000 58.506 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 7021 NPrTT= 20291 LenC2= 6852 LenP2D= 16206. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -4.2539 -3.4131 -0.0011 0.0002 0.0007 16.7569 + Low frequencies --- 102.8297 249.2738 267.4148 + Diagonal vibrational polarizability: + 14.0914608 1.7844065 7.1552997 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 102.8282 249.2724 267.4147 + Red. masses -- 7.4623 6.1523 6.3736 + Frc consts -- 0.0465 0.2252 0.2685 + IR Inten -- 0.1230 0.1858 3.5548 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.00 0.00 0.45 0.00 -0.00 -0.08 -0.26 0.32 -0.00 + 2 7 -0.00 -0.00 -0.29 -0.00 0.00 0.45 0.06 0.04 0.00 + 3 1 -0.00 0.00 0.36 0.00 -0.00 -0.05 -0.20 0.16 -0.00 + 4 1 0.00 0.00 -0.09 -0.00 -0.00 0.23 0.36 0.06 0.00 + 5 1 0.00 0.00 0.40 -0.00 -0.00 0.62 0.11 0.24 0.00 + 6 6 -0.00 -0.00 -0.24 -0.00 0.00 -0.18 -0.01 -0.25 -0.00 + 7 6 0.00 0.00 0.20 -0.00 -0.00 0.25 0.09 0.11 0.00 + 8 6 0.00 -0.00 -0.26 -0.00 0.00 -0.26 0.15 -0.21 -0.00 + 9 6 -0.00 -0.00 -0.10 0.00 0.00 -0.22 -0.10 -0.18 -0.00 + 10 6 -0.00 0.00 0.18 0.00 -0.00 -0.08 -0.08 0.05 -0.00 + 11 6 0.00 -0.00 -0.06 -0.00 -0.00 0.05 0.21 0.00 0.00 + 12 1 0.00 -0.00 -0.42 -0.00 0.00 -0.30 0.28 -0.33 -0.00 + 13 1 -0.00 -0.00 -0.15 0.00 0.00 -0.21 -0.26 -0.24 -0.00 + 4 5 6 + A A A + Frequencies -- 420.1584 456.6909 476.2049 + Red. masses -- 2.8649 8.3170 3.1858 + Frc consts -- 0.2980 1.0220 0.4257 + IR Inten -- 0.0104 1.3050 4.8977 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.00 0.00 0.02 0.36 0.08 -0.00 0.00 0.00 -0.00 + 2 7 0.00 0.00 -0.05 0.38 0.06 0.00 0.00 -0.00 -0.08 + 3 1 -0.00 0.00 -0.41 -0.15 0.08 0.00 -0.00 0.00 -0.47 + 4 1 0.00 -0.00 0.45 0.06 -0.00 0.00 0.00 0.00 -0.45 + 5 1 -0.00 0.00 -0.09 -0.31 0.13 -0.00 -0.00 0.00 0.36 + 6 6 0.00 0.00 -0.01 0.12 -0.13 -0.00 0.00 -0.00 0.33 + 7 6 -0.00 0.00 -0.03 -0.32 0.09 -0.00 -0.00 0.00 0.21 + 8 6 -0.00 -0.00 -0.19 -0.12 -0.21 0.00 -0.00 -0.00 -0.04 + 9 6 -0.00 -0.00 0.22 -0.16 0.02 -0.00 -0.00 0.00 -0.02 + 10 6 -0.00 0.00 -0.18 -0.20 0.13 0.00 -0.00 0.00 -0.15 + 11 6 0.00 -0.00 0.21 -0.15 -0.08 0.00 -0.00 -0.00 -0.12 + 12 1 0.00 0.00 -0.46 -0.20 -0.13 0.00 -0.00 0.00 -0.40 + 13 1 -0.00 -0.00 0.49 -0.44 -0.10 0.00 -0.00 0.00 -0.30 + 7 8 9 + A A A + Frequencies -- 623.6895 685.4301 707.5360 + Red. masses -- 6.4329 7.4806 1.9787 + Frc consts -- 1.4743 2.0707 0.5836 + IR Inten -- 0.1593 22.7560 46.9326 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.00 -0.03 0.00 0.31 -0.02 0.00 -0.00 0.00 0.01 + 2 7 -0.01 -0.01 -0.00 -0.11 0.30 -0.00 0.00 -0.00 -0.02 + 3 1 0.16 0.30 0.00 -0.45 0.02 -0.00 0.00 -0.00 0.06 + 4 1 -0.07 0.35 0.00 -0.13 0.09 -0.00 0.00 -0.00 0.07 + 5 1 -0.03 -0.28 0.00 0.26 0.08 0.00 -0.00 -0.00 0.59 + 6 6 -0.04 -0.13 -0.00 -0.25 0.00 -0.00 0.00 0.00 -0.12 + 7 6 0.05 0.14 0.00 0.25 -0.02 0.00 -0.00 0.00 0.09 + 8 6 -0.27 -0.15 -0.00 -0.01 0.06 0.00 0.00 -0.00 0.09 + 9 6 0.20 -0.26 0.00 -0.16 -0.28 0.00 0.00 0.00 0.10 + 10 6 0.30 0.18 -0.00 -0.16 -0.22 -0.00 0.00 0.00 -0.15 + 11 6 -0.21 0.30 0.00 0.05 0.15 -0.00 -0.00 -0.00 -0.15 + 12 1 -0.12 -0.28 -0.00 0.27 -0.18 0.00 -0.00 0.00 0.52 + 13 1 0.06 -0.31 0.00 -0.02 -0.23 0.00 -0.00 0.00 0.53 + 10 11 12 + A A A + Frequencies -- 796.9142 846.1177 882.8480 + Red. masses -- 1.5561 7.0717 1.2488 + Frc consts -- 0.5823 2.9829 0.5735 + IR Inten -- 82.0934 54.3250 0.0963 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.00 0.00 0.00 -0.11 0.07 -0.00 0.00 -0.00 -0.00 + 2 7 0.00 -0.00 -0.02 0.38 -0.30 0.00 0.00 0.00 0.00 + 3 1 -0.00 -0.00 0.59 -0.32 -0.04 -0.00 0.00 -0.00 0.50 + 4 1 -0.00 -0.00 0.59 -0.49 0.15 -0.00 -0.00 0.00 -0.49 + 5 1 0.00 0.00 0.47 0.15 -0.12 -0.00 -0.00 0.00 0.02 + 6 6 -0.00 0.00 0.16 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 + 7 6 0.00 -0.00 -0.11 0.17 -0.06 0.00 -0.00 -0.00 -0.01 + 8 6 -0.00 0.00 -0.08 -0.05 0.26 0.00 0.00 -0.00 0.08 + 9 6 -0.00 -0.00 -0.08 -0.08 -0.05 0.00 0.00 -0.00 -0.08 + 10 6 -0.00 -0.00 -0.01 -0.14 -0.18 -0.00 -0.00 0.00 -0.07 + 11 6 -0.00 0.00 -0.01 -0.12 0.28 0.00 0.00 -0.00 0.07 + 12 1 0.00 0.00 0.12 -0.06 0.29 -0.00 0.00 0.00 -0.49 + 13 1 -0.00 -0.00 0.12 0.02 -0.02 0.00 -0.00 0.00 0.50 + 13 14 15 + A A A + Frequencies -- 991.3228 1022.2479 1034.8084 + Red. masses -- 1.3955 5.7030 1.3821 + Frc consts -- 0.8080 3.5113 0.8720 + IR Inten -- 6.3033 1.5259 0.0001 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 2 7 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 + 3 1 -0.00 0.00 -0.07 0.07 -0.15 -0.00 0.00 -0.00 0.51 + 4 1 0.00 -0.00 -0.01 0.06 0.10 0.00 -0.00 0.00 -0.48 + 5 1 -0.00 0.00 -0.57 0.33 -0.06 -0.00 0.00 -0.00 -0.08 + 6 6 -0.00 0.00 0.06 0.03 0.00 0.00 0.00 -0.00 0.00 + 7 6 -0.00 0.00 0.10 0.32 -0.05 0.00 0.00 -0.00 0.01 + 8 6 0.00 0.00 -0.09 -0.21 -0.32 0.00 -0.00 -0.00 -0.10 + 9 6 0.00 -0.00 -0.11 -0.12 0.38 -0.00 -0.00 0.00 0.09 + 10 6 0.00 0.00 0.01 -0.03 -0.08 0.00 -0.00 0.00 -0.10 + 11 6 0.00 -0.00 0.00 -0.02 0.08 -0.00 -0.00 -0.00 0.09 + 12 1 -0.00 0.00 0.51 -0.07 -0.47 -0.00 -0.00 -0.00 0.51 + 13 1 -0.00 -0.00 0.61 -0.00 0.44 0.00 -0.00 0.00 -0.45 + 16 17 18 + A A A + Frequencies -- 1049.5333 1057.6475 1105.9340 + Red. masses -- 2.0202 1.3632 1.4214 + Frc consts -- 1.3111 0.8985 1.0243 + IR Inten -- 9.2446 0.0616 9.7218 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 + 2 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 + 3 1 0.22 -0.39 0.00 0.00 -0.00 -0.47 -0.29 0.11 0.00 + 4 1 0.33 0.30 0.00 0.00 0.00 -0.51 0.31 0.06 -0.00 + 5 1 -0.19 -0.01 -0.00 -0.00 0.00 0.59 0.08 0.41 -0.00 + 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.04 0.02 -0.00 + 7 6 -0.17 0.02 0.00 -0.00 0.00 -0.11 0.01 0.06 0.00 + 8 6 0.06 -0.05 0.00 0.00 -0.00 -0.05 -0.09 -0.03 0.00 + 9 6 0.06 0.03 0.00 0.00 0.00 -0.04 0.09 -0.05 -0.00 + 10 6 -0.05 -0.15 -0.00 -0.00 -0.00 0.09 -0.08 -0.05 0.00 + 11 6 0.01 0.17 -0.00 0.00 0.00 0.09 0.04 -0.03 0.00 + 12 1 0.40 -0.34 -0.00 0.00 -0.00 0.29 -0.48 0.30 -0.00 + 13 1 0.42 0.16 -0.00 0.00 0.00 0.23 0.51 0.11 -0.00 + 19 20 21 + A A A + Frequencies -- 1148.2410 1176.2428 1207.9873 + Red. masses -- 1.8968 1.1367 1.7560 + Frc consts -- 1.4734 0.9266 1.5097 + IR Inten -- 193.8410 3.1249 77.1180 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 + 2 7 -0.10 0.03 -0.00 0.00 -0.00 -0.00 -0.08 0.03 -0.00 + 3 1 0.15 -0.23 -0.00 0.38 -0.35 -0.00 -0.45 0.31 0.00 + 4 1 0.25 0.20 0.00 -0.35 -0.13 0.00 -0.65 -0.18 0.00 + 5 1 -0.03 -0.16 -0.00 0.13 0.73 -0.00 0.00 0.05 -0.00 + 6 6 0.22 -0.05 0.00 0.01 0.01 0.00 0.20 -0.03 0.00 + 7 6 -0.00 -0.02 -0.00 0.01 0.08 0.00 -0.00 -0.00 0.00 + 8 6 -0.00 0.03 0.00 -0.01 -0.01 -0.00 0.05 -0.02 -0.00 + 9 6 -0.03 -0.01 -0.00 -0.00 -0.02 -0.00 0.06 0.00 -0.00 + 10 6 -0.03 -0.07 0.00 0.03 -0.05 0.00 -0.08 0.00 0.00 + 11 6 0.01 0.10 0.00 -0.04 -0.02 -0.00 -0.07 0.03 -0.00 + 12 1 -0.39 0.37 -0.00 0.03 -0.04 -0.00 0.30 -0.23 0.00 + 13 1 -0.61 -0.24 0.00 -0.16 -0.08 0.00 0.19 0.05 0.00 + 22 23 24 + A A A + Frequencies -- 1342.0779 1345.3255 1500.9286 + Red. masses -- 1.3871 5.8940 2.4299 + Frc consts -- 1.4720 6.2852 3.2252 + IR Inten -- 12.5071 29.2157 34.3778 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.02 0.01 -0.00 -0.03 -0.01 0.00 0.04 0.03 -0.00 + 2 7 -0.02 0.02 -0.00 0.02 -0.01 -0.00 -0.04 -0.01 0.00 + 3 1 0.35 -0.25 -0.00 -0.24 0.17 0.00 -0.16 0.31 0.00 + 4 1 -0.43 -0.13 0.00 0.16 0.08 0.00 0.36 0.23 -0.00 + 5 1 -0.05 -0.26 -0.00 -0.10 -0.42 0.00 0.13 0.66 -0.00 + 6 6 -0.03 -0.13 0.00 0.07 0.22 0.00 -0.01 -0.17 0.00 + 7 6 0.00 0.03 0.00 0.04 0.28 -0.00 -0.02 -0.16 -0.00 + 8 6 0.05 -0.02 -0.00 0.25 -0.16 0.00 0.08 0.07 -0.00 + 9 6 -0.06 0.01 0.00 -0.25 -0.08 -0.00 -0.11 0.06 0.00 + 10 6 -0.02 0.05 0.00 0.19 -0.19 -0.00 0.14 0.02 -0.00 + 11 6 0.04 0.04 -0.00 -0.26 -0.07 0.00 -0.13 0.03 0.00 + 12 1 -0.34 0.32 -0.00 -0.26 0.29 -0.00 0.03 0.13 -0.00 + 13 1 0.49 0.22 0.00 0.29 0.13 0.00 0.23 0.21 0.00 + 25 26 27 + A A A + Frequencies -- 1517.9687 1636.7259 1671.5049 + Red. masses -- 2.2323 6.3664 6.6573 + Frc consts -- 3.0306 10.0483 10.9588 + IR Inten -- 11.7484 243.2104 2.4130 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.01 0.03 -0.00 0.14 0.17 -0.00 -0.02 0.01 -0.00 + 2 7 -0.04 -0.03 0.00 -0.14 -0.21 0.00 0.02 -0.04 0.00 + 3 1 0.40 -0.30 -0.00 -0.31 0.26 0.00 0.20 0.09 -0.00 + 4 1 0.43 0.07 -0.00 -0.28 -0.27 0.00 -0.31 -0.01 0.00 + 5 1 0.09 -0.16 -0.00 -0.21 -0.20 0.00 0.01 0.38 0.00 + 6 6 0.13 -0.00 0.00 0.06 -0.08 0.00 0.15 0.35 0.00 + 7 6 0.10 0.03 -0.00 -0.12 0.18 0.00 -0.11 -0.31 -0.00 + 8 6 -0.09 0.12 -0.00 -0.26 0.14 -0.00 -0.06 -0.15 0.00 + 9 6 -0.09 -0.09 -0.00 -0.16 0.05 0.00 -0.27 -0.21 -0.00 + 10 6 -0.08 0.10 0.00 0.24 -0.21 -0.00 0.07 0.16 -0.00 + 11 6 -0.10 -0.11 -0.00 0.26 -0.04 -0.00 0.22 0.17 0.00 + 12 1 0.40 -0.29 0.00 0.20 -0.28 -0.00 -0.15 -0.11 0.00 + 13 1 0.40 0.08 0.00 0.04 0.15 0.00 0.40 0.03 0.00 + 28 29 30 + A A A + Frequencies -- 1708.4302 3207.3693 3214.5912 + Red. masses -- 10.8885 1.0874 1.0904 + Frc consts -- 18.7246 6.5909 6.6390 + IR Inten -- 153.5430 0.5193 0.8815 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.28 -0.36 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 2 7 0.30 0.46 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 3 1 -0.13 0.16 0.00 -0.27 -0.32 0.00 -0.19 -0.23 0.00 + 4 1 -0.03 -0.12 -0.00 -0.15 0.41 0.00 0.13 -0.34 -0.00 + 5 1 -0.10 -0.05 0.00 0.69 -0.13 -0.00 -0.31 0.06 0.00 + 6 6 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 7 6 -0.07 0.08 -0.00 -0.06 0.01 0.00 0.03 -0.01 -0.00 + 8 6 -0.20 0.18 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 + 9 6 -0.21 0.01 -0.00 0.01 -0.03 0.00 0.02 -0.07 0.00 + 10 6 0.18 -0.11 -0.00 0.02 0.03 -0.00 0.01 0.02 0.00 + 11 6 0.15 -0.03 -0.00 0.01 -0.03 -0.00 -0.01 0.03 0.00 + 12 1 0.24 -0.18 0.00 -0.09 -0.10 -0.00 0.06 0.06 0.00 + 13 1 0.20 0.18 0.00 -0.12 0.31 -0.00 -0.29 0.76 -0.00 + 31 32 33 + A A A + Frequencies -- 3221.4330 3230.7728 3235.8891 + Red. masses -- 1.0922 1.0969 1.0961 + Frc consts -- 6.6779 6.7458 6.7623 + IR Inten -- 5.4235 3.6588 6.2743 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 2 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 3 1 0.22 0.25 -0.00 0.49 0.58 -0.00 -0.12 -0.15 0.00 + 4 1 -0.23 0.64 0.00 0.03 -0.08 -0.00 -0.15 0.41 0.00 + 5 1 -0.43 0.07 0.00 0.39 -0.07 -0.00 -0.21 0.04 0.00 + 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 7 6 0.04 -0.00 -0.00 -0.04 0.01 0.00 0.02 -0.00 -0.00 + 8 6 0.02 0.03 0.00 -0.02 -0.02 -0.00 -0.05 -0.06 -0.00 + 9 6 0.01 -0.02 0.00 0.01 -0.03 0.00 -0.00 0.00 -0.00 + 10 6 -0.02 -0.02 0.00 -0.04 -0.05 0.00 0.01 0.01 -0.00 + 11 6 0.02 -0.06 -0.00 -0.00 0.01 0.00 0.02 -0.04 -0.00 + 12 1 -0.25 -0.29 -0.00 0.22 0.26 0.00 0.55 0.64 0.00 + 13 1 -0.11 0.27 -0.00 -0.13 0.33 -0.00 0.02 -0.04 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 8 and mass 15.99491 + Atom 2 has atomic number 7 and mass 14.00307 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 1 and mass 1.00783 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 6 and mass 12.00000 + Atom 10 has atomic number 6 and mass 12.00000 + Atom 11 has atomic number 6 and mass 12.00000 + Atom 12 has atomic number 1 and mass 1.00783 + Atom 13 has atomic number 1 and mass 1.00783 + Molecular mass: 107.03711 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 340.059061086.416551426.47561 + X 1.00000 0.00262 -0.00000 + Y -0.00262 1.00000 0.00000 + Z 0.00000 -0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.25470 0.07972 0.06072 + Rotational constants (GHZ): 5.30714 1.66119 1.26517 + Zero-point vibrational energy 258047.0 (Joules/Mol) + 61.67471 (Kcal/Mol) + Warning -- explicit consideration of 6 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 147.95 358.65 384.75 604.51 657.08 + (Kelvin) 685.15 897.35 986.18 1017.99 1146.58 + 1217.37 1270.22 1426.29 1470.79 1488.86 + 1510.04 1521.72 1591.19 1652.06 1692.35 + 1738.02 1930.95 1935.62 2159.50 2184.02 + 2354.88 2404.92 2458.05 4614.69 4625.08 + 4634.92 4648.36 4655.72 + + Zero-point correction= 0.098285 (Hartree/Particle) + Thermal correction to Energy= 0.104445 + Thermal correction to Enthalpy= 0.105389 + Thermal correction to Gibbs Free Energy= 0.067818 + Sum of electronic and zero-point Energies= -361.437472 + Sum of electronic and thermal Energies= -361.431312 + Sum of electronic and thermal Enthalpies= -361.430368 + Sum of electronic and thermal Free Energies= -361.467939 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 65.540 23.078 79.075 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 39.921 + Rotational 0.889 2.981 27.757 + Vibrational 63.763 17.116 11.397 + Vibration 1 0.605 1.947 3.400 + Vibration 2 0.662 1.764 1.736 + Vibration 3 0.673 1.733 1.613 + Vibration 4 0.783 1.426 0.891 + Vibration 5 0.815 1.346 0.776 + Vibration 6 0.833 1.303 0.720 + Q Log10(Q) Ln(Q) + Total Bot 0.639534D-31 -31.194137 -71.827154 + Total V=0 0.103215D+15 14.013742 32.267833 + Vib (Bot) 0.565399D-44 -44.247645 -101.883968 + Vib (Bot) 1 0.199472D+01 0.299883 0.690505 + Vib (Bot) 2 0.783234D+00 -0.106108 -0.244323 + Vib (Bot) 3 0.723651D+00 -0.140471 -0.323446 + Vib (Bot) 4 0.417861D+00 -0.378968 -0.872606 + Vib (Bot) 5 0.373453D+00 -0.427764 -0.984964 + Vib (Bot) 6 0.352348D+00 -0.453029 -1.043137 + Vib (V=0) 0.912501D+01 0.960233 2.211019 + Vib (V=0) 1 0.255643D+01 0.407635 0.938613 + Vib (V=0) 2 0.142922D+01 0.155100 0.357131 + Vib (V=0) 3 0.137959D+01 0.139749 0.321783 + Vib (V=0) 4 0.115162D+01 0.061309 0.141169 + Vib (V=0) 5 0.112407D+01 0.050794 0.116959 + Vib (V=0) 6 0.111168D+01 0.045979 0.105870 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.435267D+08 7.638755 17.588884 + Rotational 0.259868D+06 5.414753 12.467930 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.000062689 0.000047150 0.000001251 + 2 7 0.000141971 -0.000054855 -0.000002235 + 3 1 0.000024234 0.000029359 0.000000094 + 4 1 0.000051168 -0.000020238 -0.000000771 + 5 1 0.000002092 0.000025310 0.000000243 + 6 6 0.000009125 -0.000101624 -0.000000805 + 7 6 -0.000013086 -0.000065767 -0.000000764 + 8 6 -0.000010245 0.000145973 0.000001496 + 9 6 0.000005594 -0.000061241 -0.000001561 + 10 6 -0.000002160 0.000005893 0.000000508 + 11 6 -0.000123037 0.000061672 0.000002306 + 12 1 0.000016518 -0.000043539 -0.000000687 + 13 1 -0.000039485 0.000031909 0.000000924 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000145973 RMS 0.000050202 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000081452 RMS 0.000033980 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00722 0.01729 0.01812 0.01950 0.02261 + Eigenvalues --- 0.02454 0.02654 0.02892 0.02976 0.03033 + Eigenvalues --- 0.10558 0.10816 0.11195 0.12266 0.12355 + Eigenvalues --- 0.18172 0.18395 0.19377 0.22044 0.25444 + Eigenvalues --- 0.28110 0.36374 0.36429 0.36563 0.36697 + Eigenvalues --- 0.36869 0.41368 0.42897 0.46926 0.48144 + Eigenvalues --- 0.50010 0.52975 0.86450 + Angle between quadratic step and forces= 26.48 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00032211 RMS(Int)= 0.00000010 + Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.26729 -0.00008 0.00000 -0.00014 -0.00014 2.26715 + R2 2.71554 0.00008 0.00000 0.00034 0.00034 2.71588 + R3 2.04343 0.00001 0.00000 0.00003 0.00003 2.04345 + R4 2.04400 -0.00000 0.00000 -0.00001 -0.00001 2.04399 + R5 2.04502 -0.00000 0.00000 -0.00002 -0.00002 2.04500 + R6 2.63250 -0.00008 0.00000 -0.00025 -0.00025 2.63225 + R7 2.62274 0.00003 0.00000 0.00006 0.00006 2.62280 + R8 2.62307 0.00002 0.00000 0.00010 0.00010 2.62317 + R9 2.63669 -0.00005 0.00000 -0.00019 -0.00019 2.63650 + R10 2.61059 0.00005 0.00000 0.00017 0.00017 2.61076 + R11 2.04318 0.00005 0.00000 0.00014 0.00014 2.04332 + R12 2.62170 0.00001 0.00000 -0.00001 -0.00001 2.62169 + R13 2.04567 0.00001 0.00000 0.00003 0.00003 2.04570 + A1 2.01664 -0.00004 0.00000 -0.00016 -0.00016 2.01648 + A2 2.15110 0.00001 0.00000 0.00007 0.00007 2.15118 + A3 2.00801 0.00006 0.00000 0.00033 0.00033 2.00834 + A4 2.12408 -0.00008 0.00000 -0.00041 -0.00041 2.12367 + A5 2.08967 0.00001 0.00000 -0.00004 -0.00004 2.08963 + A6 2.08574 0.00004 0.00000 0.00033 0.00033 2.08606 + A7 2.10778 -0.00005 0.00000 -0.00029 -0.00029 2.10749 + A8 2.07111 0.00006 0.00000 0.00035 0.00035 2.07145 + A9 2.08964 -0.00003 0.00000 -0.00003 -0.00003 2.08961 + A10 2.12244 -0.00004 0.00000 -0.00032 -0.00032 2.12212 + A11 2.08145 0.00003 0.00000 0.00015 0.00015 2.08160 + A12 2.07574 0.00004 0.00000 0.00050 0.00050 2.07624 + A13 2.12600 -0.00008 0.00000 -0.00066 -0.00066 2.12534 + A14 2.09863 0.00002 0.00000 0.00020 0.00020 2.09882 + A15 2.09869 -0.00004 0.00000 -0.00037 -0.00037 2.09832 + A16 2.08587 0.00002 0.00000 0.00017 0.00017 2.08604 + A17 2.09139 0.00006 0.00000 0.00061 0.00061 2.09201 + A18 2.09571 -0.00007 0.00000 -0.00064 -0.00064 2.09507 + A19 2.09608 0.00001 0.00000 0.00003 0.00003 2.09611 + D1 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 + D2 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 + D3 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 + D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D5 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 + D6 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 + D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 + D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 + D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 + D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 + D16 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 + D17 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 + D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 + D22 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D23 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000081 0.000450 YES + RMS Force 0.000034 0.000300 YES + Maximum Displacement 0.001244 0.001800 YES + RMS Displacement 0.000322 0.001200 YES + Predicted change in Energy=-1.912627D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.1998 -DE/DX = -0.0001 ! + ! R2 R(2,6) 1.437 -DE/DX = 0.0001 ! + ! R3 R(3,10) 1.0813 -DE/DX = 0.0 ! + ! R4 R(4,11) 1.0816 -DE/DX = 0.0 ! + ! R5 R(5,7) 1.0822 -DE/DX = 0.0 ! + ! R6 R(6,8) 1.3931 -DE/DX = -0.0001 ! + ! R7 R(6,9) 1.3879 -DE/DX = 0.0 ! + ! R8 R(7,10) 1.3881 -DE/DX = 0.0 ! + ! R9 R(7,11) 1.3953 -DE/DX = 0.0 ! + ! R10 R(8,11) 1.3815 -DE/DX = 0.0 ! + ! R11 R(8,12) 1.0812 -DE/DX = 0.0 ! + ! R12 R(9,10) 1.3873 -DE/DX = 0.0 ! + ! R13 R(9,13) 1.0825 -DE/DX = 0.0 ! + ! A1 A(1,2,6) 115.5448 -DE/DX = 0.0 ! + ! A2 A(2,6,8) 123.2491 -DE/DX = 0.0 ! + ! A3 A(2,6,9) 115.0503 -DE/DX = 0.0001 ! + ! A4 A(8,6,9) 121.7006 -DE/DX = -0.0001 ! + ! A5 A(5,7,10) 119.729 -DE/DX = 0.0 ! + ! A6 A(5,7,11) 119.5039 -DE/DX = 0.0 ! + ! A7 A(10,7,11) 120.7671 -DE/DX = 0.0 ! + ! A8 A(6,8,11) 118.6657 -DE/DX = 0.0001 ! + ! A9 A(6,8,12) 119.7273 -DE/DX = 0.0 ! + ! A10 A(11,8,12) 121.607 -DE/DX = 0.0 ! + ! A11 A(6,9,10) 119.2584 -DE/DX = 0.0 ! + ! A12 A(6,9,13) 118.931 -DE/DX = 0.0 ! + ! A13 A(10,9,13) 121.8106 -DE/DX = -0.0001 ! + ! A14 A(3,10,7) 120.2424 -DE/DX = 0.0 ! + ! A15 A(3,10,9) 120.2462 -DE/DX = 0.0 ! + ! A16 A(7,10,9) 119.5115 -DE/DX = 0.0 ! + ! A17 A(4,11,7) 119.8281 -DE/DX = 0.0001 ! + ! A18 A(4,11,8) 120.0752 -DE/DX = -0.0001 ! + ! A19 A(7,11,8) 120.0967 -DE/DX = 0.0 ! + ! D1 D(1,2,6,8) -0.0004 -DE/DX = 0.0 ! + ! D2 D(1,2,6,9) 179.9995 -DE/DX = 0.0 ! + ! D3 D(2,6,8,11) -179.9998 -DE/DX = 0.0 ! + ! D4 D(2,6,8,12) -0.0001 -DE/DX = 0.0 ! + ! D5 D(9,6,8,11) 0.0003 -DE/DX = 0.0 ! + ! D6 D(9,6,8,12) 180.0001 -DE/DX = 0.0 ! + ! D7 D(2,6,9,10) 179.9998 -DE/DX = 0.0 ! + ! D8 D(2,6,9,13) 0.0001 -DE/DX = 0.0 ! + ! D9 D(8,6,9,10) -0.0004 -DE/DX = 0.0 ! + ! D10 D(8,6,9,13) 179.9999 -DE/DX = 0.0 ! + ! D11 D(5,7,10,3) 0.0 -DE/DX = 0.0 ! + ! D12 D(5,7,10,9) -180.0001 -DE/DX = 0.0 ! + ! D13 D(11,7,10,3) -180.0 -DE/DX = 0.0 ! + ! D14 D(11,7,10,9) -0.0001 -DE/DX = 0.0 ! + ! D15 D(5,7,11,4) 0.0001 -DE/DX = 0.0 ! + ! D16 D(5,7,11,8) 180.0 -DE/DX = 0.0 ! + ! D17 D(10,7,11,4) -179.9999 -DE/DX = 0.0 ! + ! D18 D(10,7,11,8) 0.0 -DE/DX = 0.0 ! + ! D19 D(6,8,11,4) 179.9998 -DE/DX = 0.0 ! + ! D20 D(6,8,11,7) -0.0001 -DE/DX = 0.0 ! + ! D21 D(12,8,11,4) 0.0 -DE/DX = 0.0 ! + ! D22 D(12,8,11,7) 180.0001 -DE/DX = 0.0 ! + ! D23 D(6,9,10,3) 180.0002 -DE/DX = 0.0 ! + ! D24 D(6,9,10,7) 0.0003 -DE/DX = 0.0 ! + ! D25 D(13,9,10,3) -0.0002 -DE/DX = 0.0 ! + ! D26 D(13,9,10,7) 179.9999 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.176276D+01 0.448050D+01 0.149453D+02 + x -0.176255D+01 -0.447995D+01 -0.149435D+02 + y 0.175841D-01 0.446943D-01 0.149084D+00 + z 0.212885D-01 0.541101D-01 0.180492D+00 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.103299D+03 0.153074D+02 0.170318D+02 + aniso 0.800964D+02 0.118691D+02 0.132061D+02 + xx 0.144865D+03 0.214668D+02 0.238851D+02 + yx -0.564298D+01 -0.836204D+00 -0.930402D+00 + yy 0.110958D+03 0.164423D+02 0.182945D+02 + zx -0.115555D+01 -0.171235D+00 -0.190524D+00 + zy 0.771982D+00 0.114396D+00 0.127283D+00 + zz 0.540751D+02 0.801310D+01 0.891577D+01 + + ---------------------------------------------------------------------- + + 8 -0.02302073 -1.03724582 -6.01141347 + 7 0.01794429 0.80534483 -4.69088804 + 1 0.08582672 3.85727710 3.30420911 + 1 -0.09330244 -4.19729024 2.46756609 + 1 -0.00912039 -0.41213038 5.18526168 + 6 0.00738712 0.33034771 -2.01723411 + 6 -0.00429978 -0.19537192 3.15176340 + 6 -0.04641655 -2.08917428 -0.98133555 + 6 0.05508712 2.47490616 -0.50814637 + 6 0.04912431 2.20692292 2.09981218 + 6 -0.05197294 -2.33901062 1.61726885 + 1 -0.08265259 -3.71838021 -2.21379949 + 1 0.09598457 4.31398806 -1.40305555 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.176276D+01 0.448050D+01 0.149453D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.176276D+01 0.448050D+01 0.149453D+02 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.103299D+03 0.153074D+02 0.170318D+02 + aniso 0.800964D+02 0.118691D+02 0.132061D+02 + xx 0.540798D+02 0.801379D+01 0.891655D+01 + yx 0.126267D+01 0.187108D+00 0.208185D+00 + yy 0.110829D+03 0.164232D+02 0.182733D+02 + zx 0.118154D+00 0.175086D-01 0.194810D-01 + zy 0.531150D+01 0.787083D+00 0.875748D+00 + zz 0.144989D+03 0.214852D+02 0.239055D+02 + + ---------------------------------------------------------------------- + 1\1\GINC-SHAS0303\Freq\RM062X\def2TZVPP\C6H5N1O1\JVALEGRE@COLOSTATE.ED + U\31-Dec-2018\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062 + X/def2TZVPP Freq\\aminox_subs_conf713\\0,1\O,3.1751551118,-0.580685395 + 9,-0.0451227737\N,2.4863220514,0.4014600133,-0.0247349988\H,-1.7276287 + 023,2.0588719733,0.0461669865\H,-1.3281098432,-2.2083530008,-0.0114415 + 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b/goodvibes/examples/gconf_ee_boltz/gconf_TS.yaml new file mode 100755 index 0000000..1b41205 --- /dev/null +++ b/goodvibes/examples/gconf_ee_boltz/gconf_TS.yaml @@ -0,0 +1,14 @@ +--- # PES +# Double S addition + Reaction: [cat+subs, TS] + +--- # SPECIES + cat : aminox_cat_conf65_S + subs : aminox_subs_* + TS : Aminoxylation_TS* + +--- # FORMAT + zero: cat+subs + dec : 2 + units: kcal/mol + diff --git a/goodvibes/examples/gconf_ee_boltz/gconf_aminox_cat.yaml b/goodvibes/examples/gconf_ee_boltz/gconf_aminox_cat.yaml new file mode 100755 index 0000000..301b439 --- /dev/null +++ b/goodvibes/examples/gconf_ee_boltz/gconf_aminox_cat.yaml @@ -0,0 +1,14 @@ +--- # PES +# Double S addition + Reaction: [cat+subs, TS] + +--- # SPECIES + cat : aminox_cat_* + subs : aminox_subs_* + TS : Aminoxylation_TS1_R + +--- # FORMAT + zero: cat+subs + dec : 2 + units: kcal/mol + diff --git a/goodvibes/examples/isobutane.out b/goodvibes/examples/isobutane.out new file mode 100644 index 0000000..bdcfffe --- /dev/null +++ b/goodvibes/examples/isobutane.out @@ -0,0 +1,2752 @@ +Job Start Time: Mon Jun 3 14:27:46 MDT 2019 +SLURM Job ID: 2467349 +SLURM Job Name: CCH43 + Entering Gaussian System, Link 0=/projects/yanfei@colostate.edu/g16/g16 + Initial command: + /projects/yanfei@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/yanfei@colostate.edu/2467349/Gau-190416.inp" -scrdir="/gpfs/summit/scratch/yanfei@colostate.edu/2467349/" + Entering Link 1 = /projects/yanfei@colostate.edu/g16/l1.exe PID= 190417. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 3-Jun-2019 + ****************************************** + %mem=96GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + -------------------------------- + #b3lyp/6-31g(d) opt freq=noraman + -------------------------------- + 1/18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + -------------------------- + step 2 (attempt 1) cycle 1 + -------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -0.01337 0.67513 0. + C 0.49995 -0.7768 0. + H 1.56995 -0.77681 -0.00038 + H 0.14358 -1.28109 0.87384 + H 0.14296 -1.28131 -0.87346 + C 0.49997 1.40109 -1.2574 + H 0.14311 2.40983 -1.25753 + H 1.56997 1.4013 -1.25728 + H 0.14351 0.89654 -2.13106 + C 0.49997 1.40109 1.2574 + H 0.14314 0.8968 2.13106 + H 1.56997 1.40091 1.2575 + H 0.14348 2.40996 1.25731 + H -1.08337 0.67515 0. + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.54 estimate D2E/DX2 ! + ! R2 R(1,6) 1.54 estimate D2E/DX2 ! + ! R3 R(1,10) 1.54 estimate D2E/DX2 ! + ! R4 R(1,14) 1.07 estimate D2E/DX2 ! + ! R5 R(2,3) 1.07 estimate D2E/DX2 ! + ! R6 R(2,4) 1.07 estimate D2E/DX2 ! + ! R7 R(2,5) 1.07 estimate D2E/DX2 ! + ! R8 R(6,7) 1.07 estimate D2E/DX2 ! + ! R9 R(6,8) 1.07 estimate D2E/DX2 ! + ! R10 R(6,9) 1.07 estimate D2E/DX2 ! + ! R11 R(10,11) 1.07 estimate D2E/DX2 ! + ! R12 R(10,12) 1.07 estimate D2E/DX2 ! + ! R13 R(10,13) 1.07 estimate D2E/DX2 ! + ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! + ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! + ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! + ! A4 A(6,1,10) 109.4713 estimate D2E/DX2 ! + ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! + ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! + ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! + ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! + ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! + ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! + ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! + ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! + ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! + ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! + ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! + ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! + ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! + ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! + ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! + ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! + ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! + ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! + ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! + ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) 59.9785 estimate D2E/DX2 ! + ! D2 D(6,1,2,4) 179.9785 estimate D2E/DX2 ! + ! D3 D(6,1,2,5) -60.0215 estimate D2E/DX2 ! + ! D4 D(10,1,2,3) -60.0216 estimate D2E/DX2 ! + ! D5 D(10,1,2,4) 59.9785 estimate D2E/DX2 ! + ! D6 D(10,1,2,5) 179.9785 estimate D2E/DX2 ! + ! D7 D(14,1,2,3) 179.9785 estimate D2E/DX2 ! + ! D8 D(14,1,2,4) -60.0215 estimate D2E/DX2 ! + ! D9 D(14,1,2,5) 59.9785 estimate D2E/DX2 ! + ! D10 D(2,1,6,7) 179.9855 estimate D2E/DX2 ! + ! D11 D(2,1,6,8) -60.0145 estimate D2E/DX2 ! + ! D12 D(2,1,6,9) 59.9855 estimate D2E/DX2 ! + ! D13 D(10,1,6,7) -60.0145 estimate D2E/DX2 ! + ! D14 D(10,1,6,8) 59.9855 estimate D2E/DX2 ! + ! D15 D(10,1,6,9) 179.9855 estimate D2E/DX2 ! + ! D16 D(14,1,6,7) 59.9855 estimate D2E/DX2 ! + ! D17 D(14,1,6,8) 179.9855 estimate D2E/DX2 ! + ! D18 D(14,1,6,9) -60.0145 estimate D2E/DX2 ! + ! D19 D(2,1,10,11) -60.0112 estimate D2E/DX2 ! + ! D20 D(2,1,10,12) 59.9888 estimate D2E/DX2 ! + ! D21 D(2,1,10,13) 179.9888 estimate D2E/DX2 ! + ! D22 D(6,1,10,11) 179.9888 estimate D2E/DX2 ! + ! D23 D(6,1,10,12) -60.0112 estimate D2E/DX2 ! + ! D24 D(6,1,10,13) 59.9888 estimate D2E/DX2 ! + ! D25 D(14,1,10,11) 59.9888 estimate D2E/DX2 ! + ! D26 D(14,1,10,12) 179.9888 estimate D2E/DX2 ! + ! D27 D(14,1,10,13) -60.0112 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 74 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.013369 0.675134 0.000000 + 2 6 0 0.499947 -0.776798 0.000000 + 3 1 0 1.569947 -0.776811 -0.000379 + 4 1 0 0.143583 -1.281087 0.873841 + 5 1 0 0.142964 -1.281307 -0.873462 + 6 6 0 0.499973 1.401090 -1.257405 + 7 1 0 0.143110 2.409826 -1.257533 + 8 1 0 1.569973 1.401298 -1.257277 + 9 1 0 0.143509 0.896544 -2.131056 + 10 6 0 0.499973 1.401090 1.257405 + 11 1 0 0.143139 0.896805 2.131056 + 12 1 0 1.569973 1.400906 1.257503 + 13 1 0 0.143480 2.409957 1.257307 + 14 1 0 -1.083369 0.675147 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.540000 0.000000 + 3 H 2.148263 1.070000 0.000000 + 4 H 2.148263 1.070000 1.747303 0.000000 + 5 H 2.148263 1.070000 1.747303 1.747303 0.000000 + 6 C 1.540000 2.514809 2.732803 3.444314 2.733152 + 7 H 2.148263 3.444314 3.710924 4.262112 3.711061 + 8 H 2.148263 2.733094 2.514747 3.710989 3.062684 + 9 H 2.148263 2.732860 3.061801 3.710995 2.514871 + 10 C 1.540000 2.514809 2.733152 2.732803 3.444314 + 11 H 2.148263 2.733068 3.062644 2.514717 3.710970 + 12 H 2.148263 2.732886 2.514900 3.061841 3.711015 + 13 H 2.148263 3.444314 3.711074 3.710910 4.262112 + 14 H 1.070000 2.148263 3.024610 2.468980 2.468712 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.070000 0.000000 + 8 H 1.070000 1.747303 0.000000 + 9 H 1.070000 1.747303 1.747303 0.000000 + 10 C 2.514810 2.733096 2.732860 3.444315 0.000000 + 11 H 3.444314 3.711033 3.710953 4.262112 1.070000 + 12 H 2.733068 3.062558 2.514780 3.710999 1.070000 + 13 H 2.732888 2.514840 3.061929 3.710987 1.070000 + 14 H 2.148263 2.468755 3.024610 2.468936 2.148263 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.747303 0.000000 + 13 H 1.747303 1.747303 0.000000 + 14 H 2.468776 3.024610 2.468916 0.000000 + This structure is nearly, but not quite of a higher symmetry. + Consider Symm=Loose if the higher symmetry is desired. + Stoichiometry C4H10 + Framework group C1[X(C4H10)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.407647 -0.000000 0.000000 + 2 6 0 -0.105686 1.451926 0.000000 + 3 1 0 -1.175686 1.451925 -0.000379 + 4 1 0 0.250671 1.956219 0.873841 + 5 1 0 0.251290 1.956438 -0.873462 + 6 6 0 -0.105686 -0.725963 -1.257405 + 7 1 0 0.251189 -1.734695 -1.257533 + 8 1 0 -1.175686 -0.726184 -1.257277 + 9 1 0 0.250772 -0.221412 -2.131056 + 10 6 0 -0.105686 -0.725963 1.257405 + 11 1 0 0.251141 -0.221673 2.131056 + 12 1 0 -1.175686 -0.725792 1.257503 + 13 1 0 0.250819 -1.734825 1.257307 + 14 1 0 1.477647 -0.000000 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.8764266 7.8764217 4.5933772 + Standard basis: 6-31G(d) (6D, 7F) + There are 80 symmetry adapted cartesian basis functions of A symmetry. + There are 80 symmetry adapted basis functions of A symmetry. + 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 135.6377837895 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 80 RedAO= T EigKep= 4.71D-03 NBF= 80 + NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -158.452504796 A.U. after 11 cycles + NFock= 11 Conv=0.51D-08 -V/T= 2.0082 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.17770 -10.15881 -10.15881 -10.15879 -0.79783 + Alpha occ. eigenvalues -- -0.68075 -0.68075 -0.55845 -0.46123 -0.42868 + Alpha occ. eigenvalues -- -0.42868 -0.38564 -0.38564 -0.36473 -0.32666 + Alpha occ. eigenvalues -- -0.31554 -0.31554 + Alpha virt. eigenvalues -- 0.08973 0.14167 0.16029 0.16029 0.17012 + Alpha virt. eigenvalues -- 0.17013 0.18116 0.20930 0.20930 0.23146 + Alpha virt. eigenvalues -- 0.23789 0.25462 0.25462 0.51123 0.51123 + Alpha virt. eigenvalues -- 0.52972 0.53386 0.53386 0.64009 0.71618 + Alpha virt. eigenvalues -- 0.72249 0.72250 0.73037 0.73037 0.86878 + Alpha virt. eigenvalues -- 0.90566 0.91480 0.91845 0.91845 0.93531 + Alpha virt. eigenvalues -- 0.96194 0.96194 0.98653 1.01648 1.01648 + Alpha virt. eigenvalues -- 1.03363 1.42423 1.42425 1.47261 1.47262 + Alpha virt. eigenvalues -- 1.64555 1.73812 1.80361 1.80361 1.94004 + Alpha virt. eigenvalues -- 1.94005 2.02262 2.12505 2.12506 2.16835 + Alpha virt. eigenvalues -- 2.27535 2.28387 2.28387 2.30908 2.49250 + Alpha virt. eigenvalues -- 2.51104 2.51105 2.70535 2.70535 4.17068 + Alpha virt. eigenvalues -- 4.30884 4.30884 4.56212 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.820131 0.392410 -0.034618 -0.032392 -0.032383 0.392409 + 2 C 0.392410 5.086529 0.377982 0.374296 0.374292 -0.056918 + 3 H -0.034618 0.377982 0.574909 -0.031272 -0.031271 -0.006639 + 4 H -0.032392 0.374296 -0.031272 0.576013 -0.029712 0.005840 + 5 H -0.032383 0.374292 -0.031271 -0.029712 0.576009 -0.004077 + 6 C 0.392409 -0.056918 -0.006639 0.005840 -0.004077 5.086534 + 7 H -0.032385 0.005840 -0.000011 -0.000235 -0.000058 0.374293 + 8 H -0.034616 -0.006636 0.005722 -0.000012 -0.000296 0.377982 + 9 H -0.032392 -0.004080 -0.000296 -0.000058 0.004480 0.374296 + 10 C 0.392410 -0.056918 -0.006634 -0.004082 0.005840 -0.056916 + 11 H -0.032385 -0.004079 -0.000296 0.004482 -0.000058 0.005840 + 12 H -0.034618 -0.006636 0.005720 -0.000296 -0.000011 -0.006636 + 13 H -0.032391 0.005840 -0.000012 -0.000058 -0.000235 -0.004080 + 14 H 0.386345 -0.046284 0.006110 -0.003253 -0.003260 -0.046284 + 7 8 9 10 11 12 + 1 C -0.032385 -0.034616 -0.032392 0.392410 -0.032385 -0.034618 + 2 C 0.005840 -0.006636 -0.004080 -0.056918 -0.004079 -0.006636 + 3 H -0.000011 0.005722 -0.000296 -0.006634 -0.000296 0.005720 + 4 H -0.000235 -0.000012 -0.000058 -0.004082 0.004482 -0.000296 + 5 H -0.000058 -0.000296 0.004480 0.005840 -0.000058 -0.000011 + 6 C 0.374293 0.377982 0.374296 -0.056916 0.005840 -0.006636 + 7 H 0.576008 -0.031271 -0.029712 -0.004078 -0.000058 -0.000296 + 8 H -0.031271 0.574908 -0.031272 -0.006638 -0.000011 0.005721 + 9 H -0.029712 -0.031272 0.576011 0.005840 -0.000235 -0.000012 + 10 C -0.004078 -0.006638 0.005840 5.086533 0.374293 0.377982 + 11 H -0.000058 -0.000011 -0.000235 0.374293 0.576007 -0.031271 + 12 H -0.000296 0.005721 -0.000012 0.377982 -0.031271 0.574910 + 13 H 0.004480 -0.000296 -0.000058 0.374296 -0.029712 -0.031272 + 14 H -0.003258 0.006110 -0.003254 -0.046284 -0.003258 0.006110 + 13 14 + 1 C -0.032391 0.386345 + 2 C 0.005840 -0.046284 + 3 H -0.000012 0.006110 + 4 H -0.000058 -0.003253 + 5 H -0.000235 -0.003260 + 6 C -0.004080 -0.046284 + 7 H 0.004480 -0.003258 + 8 H -0.000296 0.006110 + 9 H -0.000058 -0.003254 + 10 C 0.374296 -0.046284 + 11 H -0.029712 -0.003258 + 12 H -0.031272 0.006110 + 13 H 0.576011 -0.003255 + 14 H -0.003255 0.627516 + Mulliken charges: + 1 + 1 C -0.085527 + 2 C -0.435638 + 3 H 0.140604 + 4 H 0.140738 + 5 H 0.140740 + 6 C -0.435643 + 7 H 0.140741 + 8 H 0.140604 + 9 H 0.140740 + 10 C -0.435643 + 11 H 0.140741 + 12 H 0.140604 + 13 H 0.140740 + 14 H 0.126199 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.040673 + 2 C -0.013556 + 6 C -0.013558 + 10 C -0.013559 + Electronic spatial extent (au): = 347.5273 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0983 Y= -0.0000 Z= -0.0000 Tot= 0.0983 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -27.5884 YY= -28.4705 ZZ= -28.4705 + XY= -0.0000 XZ= 0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5881 YY= -0.2940 ZZ= -0.2940 + XY= -0.0000 XZ= 0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.7581 YYY= -2.0509 ZZZ= 0.0005 XYY= 1.1989 + XXY= -0.0001 XXZ= -0.0002 XZZ= 1.1989 YZZ= 2.0510 + YYZ= -0.0004 XYZ= -0.0001 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -62.1807 YYYY= -206.9675 ZZZZ= -206.9674 XXXY= 0.0000 + XXXZ= 0.0001 YYYX= -0.5653 YYYZ= -0.0002 ZZZX= 0.0007 + ZZZY= 0.0003 XXYY= -45.4912 XXZZ= -45.4914 YYZZ= -68.9890 + XXYZ= -0.0003 YYXZ= -0.0009 ZZXY= 0.5651 + N-N= 1.356377837895D+02 E-N=-6.369202373554D+02 KE= 1.571689928362D+02 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.032704482 0.000001718 0.000000379 + 2 6 -0.014787684 0.022718387 0.000001054 + 3 1 0.018328035 -0.002799538 -0.000004655 + 4 1 -0.004002699 -0.012287368 0.013749085 + 5 1 -0.004010110 -0.012289704 -0.013744633 + 6 6 -0.014786796 -0.011363761 0.019677785 + 7 1 -0.004010208 0.018050343 -0.003771072 + 8 1 0.018329431 0.001401778 -0.002424657 + 9 1 -0.004005595 -0.005760730 -0.017519067 + 10 6 -0.014785868 -0.011361853 -0.019679286 + 11 1 -0.004010259 -0.005757546 0.017518609 + 12 1 0.018329616 0.001396796 0.002427766 + 13 1 -0.004005412 0.018052219 0.003768295 + 14 1 -0.019286933 -0.000000739 0.000000397 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.032704482 RMS 0.012737589 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.019286933 RMS 0.007672995 + Search for a local minimum. + Step number 1 out of a maximum of 74 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00237 0.00237 0.00237 0.03921 0.04607 + Eigenvalues --- 0.04607 0.05720 0.05720 0.05720 0.05720 + Eigenvalues --- 0.05720 0.05720 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16074 0.16074 0.28519 0.28519 + Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 + Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 + Eigenvalues --- 0.37230 + RFO step: Lambda=-1.16394153D-02 EMin= 2.36824151D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.03747058 RMS(Int)= 0.00053289 + Iteration 2 RMS(Cart)= 0.00028527 RMS(Int)= 0.00029749 + Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00029749 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91018 0.00290 0.00000 0.00977 0.00977 2.91995 + R2 2.91018 0.00290 0.00000 0.00978 0.00978 2.91996 + R3 2.91018 0.00290 0.00000 0.00978 0.00978 2.91996 + R4 2.02201 0.01929 0.00000 0.05023 0.05023 2.07224 + R5 2.02201 0.01833 0.00000 0.04774 0.04774 2.06974 + R6 2.02201 0.01835 0.00000 0.04780 0.04780 2.06981 + R7 2.02201 0.01835 0.00000 0.04780 0.04780 2.06981 + R8 2.02201 0.01835 0.00000 0.04781 0.04781 2.06981 + R9 2.02201 0.01833 0.00000 0.04774 0.04774 2.06975 + R10 2.02201 0.01836 0.00000 0.04781 0.04781 2.06981 + R11 2.02201 0.01835 0.00000 0.04781 0.04781 2.06981 + R12 2.02201 0.01833 0.00000 0.04774 0.04774 2.06975 + R13 2.02201 0.01835 0.00000 0.04781 0.04781 2.06981 + A1 1.91063 0.00123 0.00000 0.02418 0.02320 1.93383 + A2 1.91063 0.00123 0.00000 0.02418 0.02320 1.93383 + A3 1.91063 -0.00123 0.00000 -0.02418 -0.02381 1.88682 + A4 1.91063 0.00123 0.00000 0.02419 0.02321 1.93384 + A5 1.91063 -0.00123 0.00000 -0.02419 -0.02382 1.88681 + A6 1.91063 -0.00123 0.00000 -0.02418 -0.02382 1.88682 + A7 1.91063 0.00203 0.00000 0.01038 0.01024 1.92088 + A8 1.91063 0.00483 0.00000 0.02888 0.02853 1.93916 + A9 1.91063 0.00483 0.00000 0.02887 0.02853 1.93916 + A10 1.91063 -0.00363 0.00000 -0.02260 -0.02273 1.88791 + A11 1.91063 -0.00363 0.00000 -0.02260 -0.02273 1.88791 + A12 1.91063 -0.00443 0.00000 -0.02294 -0.02346 1.88717 + A13 1.91063 0.00483 0.00000 0.02886 0.02852 1.93915 + A14 1.91063 0.00203 0.00000 0.01040 0.01026 1.92090 + A15 1.91063 0.00484 0.00000 0.02889 0.02854 1.93918 + A16 1.91063 -0.00363 0.00000 -0.02259 -0.02272 1.88791 + A17 1.91063 -0.00443 0.00000 -0.02296 -0.02348 1.88715 + A18 1.91063 -0.00364 0.00000 -0.02260 -0.02273 1.88790 + A19 1.91063 0.00484 0.00000 0.02888 0.02854 1.93917 + A20 1.91063 0.00203 0.00000 0.01040 0.01027 1.92090 + A21 1.91063 0.00483 0.00000 0.02887 0.02852 1.93915 + A22 1.91063 -0.00364 0.00000 -0.02260 -0.02273 1.88790 + A23 1.91063 -0.00443 0.00000 -0.02296 -0.02348 1.88715 + A24 1.91063 -0.00363 0.00000 -0.02259 -0.02272 1.88791 + D1 1.04682 0.00151 0.00000 0.02969 0.02985 1.07668 + D2 3.14122 0.00126 0.00000 0.02605 0.02612 -3.11585 + D3 -1.04757 0.00176 0.00000 0.03332 0.03359 -1.01398 + D4 -1.04757 -0.00151 0.00000 -0.02955 -0.02972 -1.07729 + D5 1.04682 -0.00176 0.00000 -0.03318 -0.03346 1.01337 + D6 3.14122 -0.00125 0.00000 -0.02591 -0.02598 3.11524 + D7 3.14122 0.00000 0.00000 0.00006 0.00006 3.14128 + D8 -1.04757 -0.00025 0.00000 -0.00357 -0.00367 -1.05125 + D9 1.04682 0.00025 0.00000 0.00370 0.00380 1.05063 + D10 3.14134 -0.00126 0.00000 -0.02591 -0.02598 3.11536 + D11 -1.04745 -0.00150 0.00000 -0.02954 -0.02971 -1.07716 + D12 1.04694 -0.00175 0.00000 -0.03316 -0.03343 1.01352 + D13 -1.04745 0.00176 0.00000 0.03332 0.03359 -1.01386 + D14 1.04694 0.00151 0.00000 0.02969 0.02986 1.07681 + D15 3.14134 0.00126 0.00000 0.02607 0.02614 -3.11571 + D16 1.04694 0.00025 0.00000 0.00370 0.00381 1.05075 + D17 3.14134 0.00000 0.00000 0.00008 0.00008 3.14142 + D18 -1.04745 -0.00025 0.00000 -0.00354 -0.00365 -1.05110 + D19 -1.04739 0.00175 0.00000 0.03322 0.03349 -1.01390 + D20 1.04700 0.00151 0.00000 0.02960 0.02977 1.07677 + D21 3.14140 0.00126 0.00000 0.02597 0.02604 -3.11575 + D22 3.14140 -0.00126 0.00000 -0.02601 -0.02608 3.11532 + D23 -1.04739 -0.00151 0.00000 -0.02963 -0.02980 -1.07719 + D24 1.04700 -0.00176 0.00000 -0.03325 -0.03353 1.01348 + D25 1.04700 0.00025 0.00000 0.00361 0.00371 1.05071 + D26 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 + D27 -1.04739 -0.00025 0.00000 -0.00364 -0.00374 -1.05113 + Item Value Threshold Converged? + Maximum Force 0.019287 0.000450 NO + RMS Force 0.007673 0.000300 NO + Maximum Displacement 0.102084 0.001800 NO + RMS Displacement 0.037468 0.001200 NO + Predicted change in Energy=-6.149250D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.013019 0.675129 0.000003 + 2 6 0 0.493230 -0.793528 0.000006 + 3 1 0 1.587856 -0.830832 -0.000316 + 4 1 0 0.133606 -1.326070 0.886990 + 5 1 0 0.133079 -1.326243 -0.886660 + 6 6 0 0.493237 1.409444 -1.271900 + 7 1 0 0.133196 2.443720 -1.289846 + 8 1 0 1.587864 1.428251 -1.304135 + 9 1 0 0.133483 0.907658 -2.176591 + 10 6 0 0.493247 1.409456 1.271894 + 11 1 0 0.133174 0.907898 2.176585 + 12 1 0 1.587875 1.427921 1.304321 + 13 1 0 0.133533 2.443849 1.289646 + 14 1 0 -1.083564 0.675140 0.000004 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.545172 0.000000 + 3 H 2.178997 1.095261 0.000000 + 4 H 2.192279 1.095295 1.774096 0.000000 + 5 H 2.192277 1.095295 1.774095 1.773651 0.000000 + 6 C 1.545174 2.543783 2.798919 3.503309 2.786056 + 7 H 2.192274 3.503301 3.808098 4.353152 3.791461 + 8 H 2.179014 2.799162 2.608333 3.808173 3.142916 + 9 H 2.192291 2.785862 3.142247 3.791447 2.579580 + 10 C 1.545174 2.543785 2.799210 2.785784 3.503303 + 11 H 2.192288 2.786035 3.142958 2.579471 3.791419 + 12 H 2.179016 2.798986 2.608456 3.142217 3.808182 + 13 H 2.192276 3.503308 3.808227 3.791361 4.353149 + 14 H 1.096583 2.154824 3.066665 2.504613 2.504382 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.095298 0.000000 + 8 H 1.095263 1.774102 0.000000 + 9 H 1.095298 1.773641 1.774097 0.000000 + 10 C 2.543794 2.786010 2.799012 3.503325 0.000000 + 11 H 3.503318 3.791424 3.808189 4.353176 1.095298 + 12 H 2.799194 3.142871 2.608456 3.808238 1.095263 + 13 H 2.785839 2.579493 3.142327 3.791396 1.095298 + 14 H 2.154818 2.504415 3.066672 2.504563 2.154821 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.774098 0.000000 + 13 H 1.773641 1.774101 0.000000 + 14 H 2.504422 3.066676 2.504562 0.000000 + Stoichiometry C4H10 + Framework group C1[X(C4H10)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.000001 -0.000001 0.382172 + 2 6 0 0.102241 1.465091 -0.098044 + 3 1 0 0.105154 1.502278 -1.192670 + 4 1 0 -0.745515 2.058093 0.261581 + 5 1 0 1.023844 1.934786 0.262102 + 6 6 0 1.217691 -0.821085 -0.098048 + 7 1 0 1.163590 -1.854099 0.261996 + 8 1 0 1.248534 -0.842094 -1.192675 + 9 1 0 2.155123 -0.383499 0.261700 + 10 6 0 -1.319932 -0.644000 -0.098048 + 11 1 0 -2.187507 -0.080674 0.262028 + 12 1 0 -1.353570 -0.660166 -1.192675 + 13 1 0 -1.409653 -1.674646 0.261670 + 14 1 0 0.000002 -0.000009 1.478755 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6859203 7.6858367 4.4533858 + Standard basis: 6-31G(d) (6D, 7F) + There are 80 symmetry adapted cartesian basis functions of A symmetry. + There are 80 symmetry adapted basis functions of A symmetry. + 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 133.7425998711 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 80 RedAO= T EigKep= 5.08D-03 NBF= 80 + NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467349/Gau-190417.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.706679 0.024626 0.706677 0.024631 Ang= 90.07 deg. + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -158.458578256 A.U. after 10 cycles + NFock= 10 Conv=0.81D-08 -V/T= 2.0107 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.006253987 0.000000667 0.000001702 + 2 6 -0.003267087 0.007005801 -0.000004058 + 3 1 0.001469216 -0.001331320 0.000002679 + 4 1 0.000192676 -0.000733902 0.000475149 + 5 1 0.000193503 -0.000731446 -0.000475283 + 6 6 -0.003271858 -0.003499593 0.006066459 + 7 1 0.000195596 0.000776564 -0.000395729 + 8 1 0.001466859 0.000666571 -0.001154557 + 9 1 0.000193871 -0.000047827 -0.000868594 + 10 6 -0.003272121 -0.003501508 -0.006066451 + 11 1 0.000195002 -0.000048914 0.000867074 + 12 1 0.001471771 0.000669101 0.001155535 + 13 1 0.000194322 0.000775405 0.000395432 + 14 1 -0.002015737 0.000000401 0.000000640 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007005801 RMS 0.002385685 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004442438 RMS 0.001176446 + Search for a local minimum. + Step number 2 out of a maximum of 74 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -6.07D-03 DEPred=-6.15D-03 R= 9.88D-01 + TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0454D-01 6.8965D-01 + Trust test= 9.88D-01 RLast= 2.30D-01 DXMaxT set to 5.05D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00237 0.00237 0.00237 0.03615 0.04709 + Eigenvalues --- 0.04709 0.05422 0.05422 0.05432 0.05540 + Eigenvalues --- 0.05540 0.05540 0.15192 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16190 0.16675 0.16675 0.27998 0.28519 + Eigenvalues --- 0.28519 0.36747 0.37230 0.37230 0.37230 + Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 + Eigenvalues --- 0.38415 + RFO step: Lambda=-3.47393987D-04 EMin= 2.36824144D-03 + Quartic linear search produced a step of 0.07534. + Iteration 1 RMS(Cart)= 0.00613949 RMS(Int)= 0.00006703 + Iteration 2 RMS(Cart)= 0.00005268 RMS(Int)= 0.00003179 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003179 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91995 -0.00444 0.00074 -0.01718 -0.01644 2.90351 + R2 2.91996 -0.00444 0.00074 -0.01719 -0.01645 2.90350 + R3 2.91996 -0.00444 0.00074 -0.01719 -0.01645 2.90350 + R4 2.07224 0.00202 0.00378 0.00344 0.00723 2.07947 + R5 2.06974 0.00151 0.00360 0.00211 0.00571 2.07545 + R6 2.06981 0.00068 0.00360 -0.00030 0.00330 2.07311 + R7 2.06981 0.00068 0.00360 -0.00031 0.00329 2.07310 + R8 2.06981 0.00068 0.00360 -0.00031 0.00329 2.07310 + R9 2.06975 0.00151 0.00360 0.00210 0.00570 2.07545 + R10 2.06981 0.00068 0.00360 -0.00031 0.00329 2.07311 + R11 2.06981 0.00067 0.00360 -0.00031 0.00329 2.07310 + R12 2.06975 0.00152 0.00360 0.00212 0.00572 2.07546 + R13 2.06981 0.00068 0.00360 -0.00031 0.00329 2.07310 + A1 1.93383 0.00011 0.00175 0.00230 0.00395 1.93778 + A2 1.93383 0.00011 0.00175 0.00231 0.00396 1.93779 + A3 1.88682 -0.00012 -0.00179 -0.00244 -0.00420 1.88263 + A4 1.93384 0.00011 0.00175 0.00232 0.00397 1.93781 + A5 1.88681 -0.00012 -0.00179 -0.00244 -0.00420 1.88261 + A6 1.88682 -0.00012 -0.00179 -0.00244 -0.00419 1.88262 + A7 1.92088 0.00159 0.00077 0.01046 0.01119 1.93207 + A8 1.93916 0.00038 0.00215 0.00113 0.00324 1.94240 + A9 1.93916 0.00038 0.00215 0.00113 0.00324 1.94240 + A10 1.88791 -0.00101 -0.00171 -0.00551 -0.00725 1.88065 + A11 1.88791 -0.00101 -0.00171 -0.00548 -0.00723 1.88068 + A12 1.88717 -0.00045 -0.00177 -0.00230 -0.00411 1.88307 + A13 1.93915 0.00038 0.00215 0.00115 0.00326 1.94241 + A14 1.92090 0.00160 0.00077 0.01046 0.01120 1.93210 + A15 1.93918 0.00038 0.00215 0.00109 0.00321 1.94238 + A16 1.88791 -0.00101 -0.00171 -0.00551 -0.00725 1.88066 + A17 1.88715 -0.00044 -0.00177 -0.00226 -0.00407 1.88308 + A18 1.88790 -0.00101 -0.00171 -0.00551 -0.00726 1.88065 + A19 1.93917 0.00037 0.00215 0.00109 0.00320 1.94237 + A20 1.92090 0.00160 0.00077 0.01049 0.01123 1.93213 + A21 1.93915 0.00038 0.00215 0.00113 0.00324 1.94239 + A22 1.88790 -0.00101 -0.00171 -0.00550 -0.00725 1.88066 + A23 1.88715 -0.00044 -0.00177 -0.00226 -0.00407 1.88308 + A24 1.88791 -0.00101 -0.00171 -0.00551 -0.00726 1.88065 + D1 1.07668 0.00015 0.00225 0.00354 0.00581 1.08249 + D2 -3.11585 0.00018 0.00197 0.00422 0.00620 -3.10965 + D3 -1.01398 0.00013 0.00253 0.00283 0.00538 -1.00859 + D4 -1.07729 -0.00015 -0.00224 -0.00269 -0.00494 -1.08223 + D5 1.01337 -0.00012 -0.00252 -0.00201 -0.00455 1.00882 + D6 3.11524 -0.00017 -0.00196 -0.00340 -0.00537 3.10987 + D7 3.14128 0.00000 0.00000 0.00042 0.00043 -3.14148 + D8 -1.05125 0.00003 -0.00028 0.00110 0.00082 -1.05043 + D9 1.05063 -0.00002 0.00029 -0.00029 0.00000 1.05063 + D10 3.11536 -0.00017 -0.00196 -0.00372 -0.00570 3.10967 + D11 -1.07716 -0.00015 -0.00224 -0.00303 -0.00528 -1.08244 + D12 1.01352 -0.00013 -0.00252 -0.00237 -0.00491 1.00861 + D13 -1.01386 0.00013 0.00253 0.00250 0.00505 -1.00881 + D14 1.07681 0.00015 0.00225 0.00320 0.00547 1.08227 + D15 -3.11571 0.00017 0.00197 0.00385 0.00584 -3.10987 + D16 1.05075 -0.00002 0.00029 -0.00060 -0.00031 1.05044 + D17 3.14142 0.00000 0.00001 0.00009 0.00010 3.14152 + D18 -1.05110 0.00002 -0.00027 0.00075 0.00047 -1.05062 + D19 -1.01390 0.00013 0.00252 0.00274 0.00528 -1.00862 + D20 1.07677 0.00015 0.00224 0.00342 0.00568 1.08245 + D21 -3.11575 0.00018 0.00196 0.00412 0.00609 -3.10965 + D22 3.11532 -0.00017 -0.00196 -0.00348 -0.00546 3.10986 + D23 -1.07719 -0.00015 -0.00224 -0.00280 -0.00506 -1.08225 + D24 1.01348 -0.00012 -0.00253 -0.00210 -0.00465 1.00883 + D25 1.05071 -0.00002 0.00028 -0.00037 -0.00009 1.05062 + D26 3.14139 0.00000 -0.00000 0.00031 0.00031 -3.14149 + D27 -1.05113 0.00003 -0.00028 0.00100 0.00072 -1.05041 + Item Value Threshold Converged? + Maximum Force 0.004442 0.000450 NO + RMS Force 0.001176 0.000300 NO + Maximum Displacement 0.020261 0.001800 NO + RMS Displacement 0.006155 0.001200 NO + Predicted change in Energy=-1.967639D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.021025 0.675149 0.000016 + 2 6 0 0.492371 -0.787237 0.000024 + 3 1 0 1.589308 -0.841553 0.000117 + 4 1 0 0.130881 -1.322276 0.886905 + 5 1 0 0.131004 -1.322241 -0.886924 + 6 6 0 0.492387 1.406280 -1.266475 + 7 1 0 0.130930 2.441868 -1.286447 + 8 1 0 1.589323 1.433473 -1.313510 + 9 1 0 0.131001 0.905612 -2.173244 + 10 6 0 0.492466 1.406338 1.266443 + 11 1 0 0.131127 0.905708 2.173247 + 12 1 0 1.589410 1.433570 1.313430 + 13 1 0 0.130983 2.441918 1.286375 + 14 1 0 -1.079381 0.675183 0.000044 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.536470 0.000000 + 3 H 2.181719 1.098281 0.000000 + 4 H 2.188229 1.097041 1.773273 0.000000 + 5 H 2.188224 1.097038 1.773288 1.773829 0.000000 + 6 C 1.536468 2.532891 2.803613 3.494674 2.778395 + 7 H 2.188233 3.494677 3.816146 4.346520 3.785252 + 8 H 2.181733 2.803610 2.627044 3.816154 3.146844 + 9 H 2.188210 2.778384 3.146862 3.785234 2.572537 + 10 C 1.536467 2.532901 2.803508 2.778512 3.494680 + 11 H 2.188199 2.778392 3.146699 2.572663 3.785288 + 12 H 2.181763 2.803661 2.626971 3.147050 3.816150 + 13 H 2.188215 3.494674 3.816066 3.785332 4.346507 + 14 H 1.100406 2.146876 3.069591 2.498219 2.498289 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.097039 0.000000 + 8 H 1.098280 1.773275 0.000000 + 9 H 1.097040 1.773835 1.773268 0.000000 + 10 C 2.532918 2.778539 2.803567 3.494685 0.000000 + 11 H 3.494677 3.785403 3.816064 4.346491 1.097037 + 12 H 2.803589 3.146933 2.626939 3.816096 1.098287 + 13 H 2.778526 2.572822 3.146922 3.785393 1.097039 + 14 H 2.146865 2.498217 3.069594 2.498260 2.146872 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.773278 0.000000 + 13 H 1.773833 1.773276 0.000000 + 14 H 2.498256 3.069622 2.498196 0.000000 + Stoichiometry C4H10 + Framework group C1[X(C4H10)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.000004 -0.000009 0.374977 + 2 6 0 0.232214 1.443811 -0.096405 + 3 1 0 0.240710 1.497431 -1.193343 + 4 1 0 -0.558429 2.112913 0.265100 + 5 1 0 1.192883 1.831175 0.264921 + 6 6 0 1.134286 -0.923002 -0.096406 + 7 1 0 0.989554 -1.948613 0.265077 + 8 1 0 1.176367 -0.957342 -1.193342 + 9 1 0 2.109070 -0.572686 0.264939 + 10 6 0 -1.366496 -0.520805 -0.096406 + 11 1 0 -2.182275 0.117489 0.264949 + 12 1 0 -1.417250 -0.540251 -1.193348 + 13 1 0 -1.550625 -1.540070 0.265104 + 14 1 0 0.000001 -0.000016 1.475384 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.7330983 7.7329405 4.4793678 + Standard basis: 6-31G(d) (6D, 7F) + There are 80 symmetry adapted cartesian basis functions of A symmetry. + There are 80 symmetry adapted basis functions of A symmetry. + 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 134.0345586641 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 80 RedAO= T EigKep= 4.99D-03 NBF= 80 + NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467349/Gau-190417.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.998992 0.000006 -0.000009 0.044887 Ang= 5.15 deg. + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -158.458801980 A.U. after 9 cycles + NFock= 9 Conv=0.40D-08 -V/T= 2.0106 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000883637 -0.000005583 -0.000004146 + 2 6 -0.000558842 0.000687652 0.000006922 + 3 1 -0.000198485 -0.000273279 -0.000004037 + 4 1 0.000233800 -0.000019666 -0.000257239 + 5 1 0.000235355 -0.000025379 0.000255313 + 6 6 -0.000558601 -0.000342693 0.000590547 + 7 1 0.000234531 -0.000209630 -0.000146359 + 8 1 -0.000199851 0.000134328 -0.000233879 + 9 1 0.000233354 0.000236528 0.000109409 + 10 6 -0.000559826 -0.000339604 -0.000594464 + 11 1 0.000233569 0.000237229 -0.000102251 + 12 1 -0.000205353 0.000130028 0.000229571 + 13 1 0.000234991 -0.000208922 0.000150042 + 14 1 -0.000008278 -0.000001008 0.000000570 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000883637 RMS 0.000315960 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000439785 RMS 0.000186644 + Search for a local minimum. + Step number 3 out of a maximum of 74 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 + DE= -2.24D-04 DEPred=-1.97D-04 R= 1.14D+00 + TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 8.4853D-01 1.4869D-01 + Trust test= 1.14D+00 RLast= 4.96D-02 DXMaxT set to 5.05D-01 + ITU= 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00237 0.00237 0.00237 0.03340 0.04727 + Eigenvalues --- 0.04727 0.05381 0.05382 0.05394 0.05457 + Eigenvalues --- 0.05457 0.05457 0.13275 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16247 0.16785 0.16786 0.28519 0.28519 + Eigenvalues --- 0.28764 0.36992 0.37230 0.37230 0.37230 + Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37251 + Eigenvalues --- 0.39397 + RFO step: Lambda=-8.86957987D-06 EMin= 2.36822568D-03 + Quartic linear search produced a step of 0.13560. + Iteration 1 RMS(Cart)= 0.00201662 RMS(Int)= 0.00000545 + Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000318 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.90351 -0.00044 -0.00223 0.00009 -0.00214 2.90137 + R2 2.90350 -0.00044 -0.00223 0.00010 -0.00213 2.90137 + R3 2.90350 -0.00044 -0.00223 0.00010 -0.00213 2.90137 + R4 2.07947 0.00001 0.00098 -0.00059 0.00039 2.07985 + R5 2.07545 -0.00018 0.00077 -0.00102 -0.00025 2.07520 + R6 2.07311 -0.00028 0.00045 -0.00103 -0.00058 2.07252 + R7 2.07310 -0.00027 0.00045 -0.00102 -0.00057 2.07253 + R8 2.07310 -0.00027 0.00045 -0.00102 -0.00057 2.07253 + R9 2.07545 -0.00019 0.00077 -0.00102 -0.00025 2.07520 + R10 2.07311 -0.00028 0.00045 -0.00103 -0.00058 2.07252 + R11 2.07310 -0.00027 0.00045 -0.00101 -0.00057 2.07253 + R12 2.07546 -0.00019 0.00077 -0.00104 -0.00027 2.07519 + R13 2.07310 -0.00027 0.00045 -0.00102 -0.00057 2.07253 + A1 1.93778 0.00005 0.00054 0.00119 0.00172 1.93950 + A2 1.93779 0.00004 0.00054 0.00116 0.00169 1.93948 + A3 1.88263 -0.00005 -0.00057 -0.00122 -0.00179 1.88084 + A4 1.93781 0.00004 0.00054 0.00112 0.00165 1.93946 + A5 1.88261 -0.00005 -0.00057 -0.00123 -0.00180 1.88082 + A6 1.88262 -0.00005 -0.00057 -0.00125 -0.00182 1.88081 + A7 1.93207 0.00030 0.00152 0.00080 0.00232 1.93439 + A8 1.94240 0.00019 0.00044 0.00115 0.00159 1.94399 + A9 1.94240 0.00019 0.00044 0.00119 0.00163 1.94403 + A10 1.88065 -0.00027 -0.00098 -0.00131 -0.00230 1.87836 + A11 1.88068 -0.00027 -0.00098 -0.00136 -0.00235 1.87833 + A12 1.88307 -0.00018 -0.00056 -0.00066 -0.00122 1.88185 + A13 1.94241 0.00019 0.00044 0.00115 0.00159 1.94401 + A14 1.93210 0.00030 0.00152 0.00077 0.00228 1.93438 + A15 1.94238 0.00019 0.00043 0.00121 0.00164 1.94402 + A16 1.88066 -0.00027 -0.00098 -0.00133 -0.00232 1.87834 + A17 1.88308 -0.00018 -0.00055 -0.00067 -0.00123 1.88185 + A18 1.88065 -0.00027 -0.00098 -0.00131 -0.00230 1.87835 + A19 1.94237 0.00020 0.00043 0.00125 0.00168 1.94405 + A20 1.93213 0.00029 0.00152 0.00068 0.00220 1.93433 + A21 1.94239 0.00020 0.00044 0.00121 0.00164 1.94403 + A22 1.88066 -0.00027 -0.00098 -0.00133 -0.00232 1.87834 + A23 1.88308 -0.00019 -0.00055 -0.00069 -0.00124 1.88184 + A24 1.88065 -0.00027 -0.00098 -0.00131 -0.00230 1.87835 + D1 1.08249 0.00006 0.00079 0.00124 0.00202 1.08451 + D2 -3.10965 0.00004 0.00084 0.00088 0.00172 -3.10792 + D3 -1.00859 0.00007 0.00073 0.00163 0.00236 -1.00623 + D4 -1.08223 -0.00006 -0.00067 -0.00192 -0.00259 -1.08482 + D5 1.00882 -0.00007 -0.00062 -0.00227 -0.00289 1.00592 + D6 3.10987 -0.00004 -0.00073 -0.00152 -0.00225 3.10762 + D7 -3.14148 -0.00000 0.00006 -0.00032 -0.00026 3.14145 + D8 -1.05043 -0.00001 0.00011 -0.00067 -0.00056 -1.05099 + D9 1.05063 0.00002 0.00000 0.00008 0.00008 1.05071 + D10 3.10967 -0.00004 -0.00077 -0.00077 -0.00155 3.10812 + D11 -1.08244 -0.00006 -0.00072 -0.00118 -0.00190 -1.08433 + D12 1.00861 -0.00007 -0.00067 -0.00153 -0.00219 1.00641 + D13 -1.00881 0.00008 0.00069 0.00240 0.00309 -1.00572 + D14 1.08227 0.00006 0.00074 0.00200 0.00274 1.08501 + D15 -3.10987 0.00005 0.00079 0.00165 0.00244 -3.10743 + D16 1.05044 0.00002 -0.00004 0.00078 0.00073 1.05117 + D17 3.14152 -0.00000 0.00001 0.00037 0.00039 -3.14128 + D18 -1.05062 -0.00001 0.00006 0.00003 0.00009 -1.05053 + D19 -1.00862 0.00008 0.00072 0.00150 0.00222 -1.00640 + D20 1.08245 0.00006 0.00077 0.00111 0.00188 1.08433 + D21 -3.10965 0.00004 0.00083 0.00070 0.00153 -3.10812 + D22 3.10986 -0.00005 -0.00074 -0.00169 -0.00243 3.10743 + D23 -1.08225 -0.00006 -0.00069 -0.00209 -0.00277 -1.08502 + D24 1.00883 -0.00008 -0.00063 -0.00249 -0.00312 1.00571 + D25 1.05062 0.00002 -0.00001 -0.00008 -0.00009 1.05053 + D26 -3.14149 -0.00000 0.00004 -0.00047 -0.00043 3.14126 + D27 -1.05041 -0.00002 0.00010 -0.00088 -0.00078 -1.05119 + Item Value Threshold Converged? + Maximum Force 0.000440 0.000450 YES + RMS Force 0.000187 0.000300 YES + Maximum Displacement 0.007931 0.001800 NO + RMS Displacement 0.002016 0.001200 NO + Predicted change in Energy=-7.592325D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.023571 0.675095 -0.000008 + 2 6 0 0.492065 -0.787021 0.000027 + 3 1 0 1.588644 -0.845751 -0.000123 + 4 1 0 0.131009 -1.322576 0.886390 + 5 1 0 0.130783 -1.322731 -0.886155 + 6 6 0 0.491938 1.406191 -1.266261 + 7 1 0 0.130961 2.441613 -1.286811 + 8 1 0 1.588509 1.435356 -1.317334 + 9 1 0 0.130496 0.906636 -2.173247 + 10 6 0 0.491928 1.406221 1.266231 + 11 1 0 0.130495 0.906707 2.173251 + 12 1 0 1.588499 1.435350 1.317275 + 13 1 0 0.130978 2.441654 1.286771 + 14 1 0 -1.077040 0.675048 -0.000006 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.535340 0.000000 + 3 H 2.182298 1.098151 0.000000 + 4 H 2.188135 1.096732 1.771431 0.000000 + 5 H 2.188163 1.096735 1.771418 1.772545 0.000000 + 6 C 1.535339 2.532522 2.806619 3.494331 2.778836 + 7 H 2.188146 3.494342 3.819315 4.346484 3.785606 + 8 H 2.182287 2.806526 2.634102 3.819280 3.149274 + 9 H 2.188152 2.778907 3.149527 3.785599 2.574234 + 10 C 1.535339 2.532506 2.806744 2.778647 3.494334 + 11 H 2.188180 2.778912 3.149739 2.574046 3.785546 + 12 H 2.182252 2.806465 2.634190 3.148984 3.819300 + 13 H 2.188166 3.494344 3.819413 3.785463 4.346516 + 14 H 1.100611 2.144699 3.068990 2.497114 2.497042 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.096734 0.000000 + 8 H 1.098147 1.771421 0.000000 + 9 H 1.096731 1.772548 1.771422 0.000000 + 10 C 2.532493 2.778553 2.806804 3.494314 0.000000 + 11 H 3.494334 3.785230 3.819615 4.346498 1.096737 + 12 H 2.806770 3.149325 2.634609 3.819562 1.098145 + 13 H 2.778570 2.573582 3.149349 3.785235 1.096735 + 14 H 2.144683 2.497176 3.068970 2.496949 2.144675 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.771422 0.000000 + 13 H 1.772543 1.771425 0.000000 + 14 H 2.496968 3.068939 2.497198 0.000000 + Stoichiometry C4H10 + Framework group C1[X(C4H10)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.000006 0.000007 0.372615 + 2 6 0 -1.417249 0.359570 -0.095790 + 3 1 0 -1.474200 0.374179 -1.192366 + 4 1 0 -2.154324 -0.367863 0.265294 + 5 1 0 -1.718539 1.350278 0.265527 + 6 6 0 1.020028 1.047573 -0.095790 + 7 1 0 2.028722 0.812836 0.265125 + 8 1 0 1.060795 1.089924 -1.192363 + 9 1 0 0.758898 2.049553 0.265685 + 10 6 0 0.397223 -1.407144 -0.095790 + 11 1 0 -0.309999 -2.163463 0.265669 + 12 1 0 0.412841 -1.463764 -1.192363 + 13 1 0 1.395822 -1.681711 0.265098 + 14 1 0 0.000011 -0.000005 1.473227 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.7365685 7.7364094 4.4787066 + Standard basis: 6-31G(d) (6D, 7F) + There are 80 symmetry adapted cartesian basis functions of A symmetry. + There are 80 symmetry adapted basis functions of A symmetry. + 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 134.0666097279 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 80 RedAO= T EigKep= 4.98D-03 NBF= 80 + NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467349/Gau-190417.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.737864 -0.000028 -0.000005 -0.674950 Ang= -84.90 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RB3LYP) = -158.458811098 A.U. after 8 cycles + NFock= 8 Conv=0.15D-08 -V/T= 2.0105 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000222655 0.000016710 0.000008004 + 2 6 0.000063446 -0.000010383 -0.000004277 + 3 1 -0.000019689 -0.000015167 0.000000554 + 4 1 0.000009512 0.000035333 -0.000026980 + 5 1 0.000007949 0.000041392 0.000028499 + 6 6 0.000066788 0.000002193 -0.000004097 + 7 1 0.000007303 -0.000044975 0.000017276 + 8 1 -0.000014614 0.000008097 -0.000012274 + 9 1 0.000009830 0.000002632 0.000044813 + 10 6 0.000072470 0.000000220 0.000010429 + 11 1 0.000011053 0.000001552 -0.000053484 + 12 1 -0.000017007 0.000010391 0.000015070 + 13 1 0.000007441 -0.000046949 -0.000022606 + 14 1 0.000018173 -0.000001045 -0.000000926 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000222655 RMS 0.000043865 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000048678 RMS 0.000023294 + Search for a local minimum. + Step number 4 out of a maximum of 74 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -9.12D-06 DEPred=-7.59D-06 R= 1.20D+00 + TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 8.4853D-01 4.2937D-02 + Trust test= 1.20D+00 RLast= 1.43D-02 DXMaxT set to 5.05D-01 + ITU= 1 1 1 0 + Eigenvalues --- 0.00237 0.00237 0.00237 0.03660 0.04734 + Eigenvalues --- 0.04735 0.05362 0.05363 0.05404 0.05437 + Eigenvalues --- 0.05437 0.05437 0.12773 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 + Eigenvalues --- 0.16536 0.16833 0.16836 0.28519 0.28519 + Eigenvalues --- 0.28870 0.36399 0.37159 0.37230 0.37230 + Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 + Eigenvalues --- 0.37280 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 + RFO step: Lambda=-2.89308793D-07. + DidBck=F Rises=F RFO-DIIS coefs: 0.86792 0.13208 + Iteration 1 RMS(Cart)= 0.00040611 RMS(Int)= 0.00000020 + Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000017 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.90137 -0.00003 0.00028 -0.00032 -0.00004 2.90134 + R2 2.90137 -0.00003 0.00028 -0.00033 -0.00004 2.90133 + R3 2.90137 -0.00004 0.00028 -0.00034 -0.00006 2.90131 + R4 2.07985 -0.00002 -0.00005 0.00000 -0.00005 2.07981 + R5 2.07520 -0.00002 0.00003 -0.00008 -0.00005 2.07515 + R6 2.07252 -0.00004 0.00008 -0.00018 -0.00010 2.07242 + R7 2.07253 -0.00005 0.00008 -0.00019 -0.00011 2.07242 + R8 2.07253 -0.00005 0.00008 -0.00019 -0.00011 2.07242 + R9 2.07520 -0.00001 0.00003 -0.00007 -0.00004 2.07516 + R10 2.07252 -0.00004 0.00008 -0.00018 -0.00010 2.07242 + R11 2.07253 -0.00005 0.00007 -0.00019 -0.00012 2.07241 + R12 2.07519 -0.00002 0.00004 -0.00008 -0.00005 2.07515 + R13 2.07253 -0.00005 0.00008 -0.00019 -0.00011 2.07241 + A1 1.93950 -0.00002 -0.00023 -0.00014 -0.00036 1.93913 + A2 1.93948 -0.00001 -0.00022 -0.00010 -0.00032 1.93915 + A3 1.88084 0.00001 0.00024 0.00007 0.00031 1.88115 + A4 1.93946 -0.00001 -0.00022 -0.00007 -0.00029 1.93917 + A5 1.88082 0.00001 0.00024 0.00012 0.00036 1.88118 + A6 1.88081 0.00001 0.00024 0.00014 0.00038 1.88118 + A7 1.93439 0.00003 -0.00031 0.00050 0.00020 1.93458 + A8 1.94399 -0.00002 -0.00021 0.00009 -0.00012 1.94387 + A9 1.94403 -0.00003 -0.00022 0.00004 -0.00017 1.94386 + A10 1.87836 -0.00000 0.00030 -0.00030 0.00001 1.87836 + A11 1.87833 0.00000 0.00031 -0.00029 0.00002 1.87835 + A12 1.88185 0.00002 0.00016 -0.00008 0.00008 1.88193 + A13 1.94401 -0.00003 -0.00021 0.00007 -0.00014 1.94387 + A14 1.93438 0.00003 -0.00030 0.00050 0.00020 1.93458 + A15 1.94402 -0.00003 -0.00022 0.00006 -0.00016 1.94386 + A16 1.87834 0.00000 0.00031 -0.00028 0.00003 1.87837 + A17 1.88185 0.00002 0.00016 -0.00009 0.00007 1.88192 + A18 1.87835 -0.00000 0.00030 -0.00030 0.00001 1.87836 + A19 1.94405 -0.00003 -0.00022 0.00003 -0.00019 1.94386 + A20 1.93433 0.00004 -0.00029 0.00054 0.00025 1.93458 + A21 1.94403 -0.00003 -0.00022 0.00002 -0.00019 1.94384 + A22 1.87834 -0.00000 0.00031 -0.00028 0.00002 1.87836 + A23 1.88184 0.00003 0.00016 -0.00007 0.00010 1.88193 + A24 1.87835 -0.00000 0.00030 -0.00028 0.00002 1.87837 + D1 1.08451 -0.00002 -0.00027 -0.00016 -0.00043 1.08408 + D2 -3.10792 -0.00001 -0.00023 -0.00014 -0.00037 -3.10829 + D3 -1.00623 -0.00002 -0.00031 -0.00016 -0.00047 -1.00670 + D4 -1.08482 0.00002 0.00034 0.00011 0.00045 -1.08438 + D5 1.00592 0.00002 0.00038 0.00013 0.00051 1.00643 + D6 3.10762 0.00001 0.00030 0.00011 0.00041 3.10803 + D7 3.14145 -0.00000 0.00003 -0.00005 -0.00001 3.14144 + D8 -1.05099 0.00000 0.00007 -0.00003 0.00005 -1.05094 + D9 1.05071 -0.00000 -0.00001 -0.00004 -0.00005 1.05065 + D10 3.10812 0.00001 0.00020 -0.00043 -0.00023 3.10789 + D11 -1.08433 0.00002 0.00025 -0.00040 -0.00015 -1.08449 + D12 1.00641 0.00002 0.00029 -0.00040 -0.00011 1.00630 + D13 -1.00572 -0.00002 -0.00041 -0.00072 -0.00112 -1.00685 + D14 1.08501 -0.00002 -0.00036 -0.00069 -0.00105 1.08396 + D15 -3.10743 -0.00002 -0.00032 -0.00069 -0.00101 -3.10844 + D16 1.05117 -0.00000 -0.00010 -0.00051 -0.00061 1.05056 + D17 -3.14128 0.00000 -0.00005 -0.00049 -0.00054 3.14137 + D18 -1.05053 0.00000 -0.00001 -0.00049 -0.00050 -1.05103 + D19 -1.00640 -0.00002 -0.00029 0.00031 0.00002 -1.00638 + D20 1.08433 -0.00002 -0.00025 0.00034 0.00009 1.08442 + D21 -3.10812 -0.00001 -0.00020 0.00036 0.00016 -3.10796 + D22 3.10743 0.00002 0.00032 0.00062 0.00094 3.10837 + D23 -1.08502 0.00002 0.00037 0.00064 0.00101 -1.08402 + D24 1.00571 0.00003 0.00041 0.00067 0.00108 1.00679 + D25 1.05053 -0.00000 0.00001 0.00043 0.00044 1.05097 + D26 3.14126 -0.00000 0.00006 0.00045 0.00051 -3.14142 + D27 -1.05119 0.00000 0.00010 0.00047 0.00058 -1.05062 + Item Value Threshold Converged? + Maximum Force 0.000049 0.000450 YES + RMS Force 0.000023 0.000300 YES + Maximum Displacement 0.001184 0.001800 YES + RMS Displacement 0.000406 0.001200 YES + Predicted change in Energy=-1.446119D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.5353 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.5353 -DE/DX = 0.0 ! + ! R3 R(1,10) 1.5353 -DE/DX = 0.0 ! + ! R4 R(1,14) 1.1006 -DE/DX = 0.0 ! + ! R5 R(2,3) 1.0982 -DE/DX = 0.0 ! + ! R6 R(2,4) 1.0967 -DE/DX = 0.0 ! + ! R7 R(2,5) 1.0967 -DE/DX = 0.0 ! + ! R8 R(6,7) 1.0967 -DE/DX = 0.0 ! + ! R9 R(6,8) 1.0981 -DE/DX = 0.0 ! + ! R10 R(6,9) 1.0967 -DE/DX = 0.0 ! + ! R11 R(10,11) 1.0967 -DE/DX = 0.0 ! + ! R12 R(10,12) 1.0981 -DE/DX = 0.0 ! + ! R13 R(10,13) 1.0967 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 111.1249 -DE/DX = 0.0 ! + ! A2 A(2,1,10) 111.1239 -DE/DX = 0.0 ! + ! A3 A(2,1,14) 107.7641 -DE/DX = 0.0 ! + ! A4 A(6,1,10) 111.1231 -DE/DX = 0.0 ! + ! A5 A(6,1,14) 107.763 -DE/DX = 0.0 ! + ! A6 A(10,1,14) 107.7623 -DE/DX = 0.0 ! + ! A7 A(1,2,3) 110.8322 -DE/DX = 0.0 ! + ! A8 A(1,2,4) 111.3825 -DE/DX = 0.0 ! + ! A9 A(1,2,5) 111.3846 -DE/DX = 0.0 ! + ! A10 A(3,2,4) 107.6219 -DE/DX = 0.0 ! + ! A11 A(3,2,5) 107.6205 -DE/DX = 0.0 ! + ! A12 A(4,2,5) 107.8218 -DE/DX = 0.0 ! + ! A13 A(1,6,7) 111.3833 -DE/DX = 0.0 ! + ! A14 A(1,6,8) 110.8316 -DE/DX = 0.0 ! + ! A15 A(1,6,9) 111.384 -DE/DX = 0.0 ! + ! A16 A(7,6,8) 107.6211 -DE/DX = 0.0 ! + ! A17 A(7,6,9) 107.8222 -DE/DX = 0.0 ! + ! A18 A(8,6,9) 107.6214 -DE/DX = 0.0 ! + ! A19 A(1,10,11) 111.3859 -DE/DX = 0.0 ! + ! A20 A(1,10,12) 110.829 -DE/DX = 0.0 ! + ! A21 A(1,10,13) 111.3849 -DE/DX = 0.0 ! + ! A22 A(11,10,12) 107.6211 -DE/DX = 0.0 ! + ! A23 A(11,10,13) 107.8212 -DE/DX = 0.0 ! + ! A24 A(12,10,13) 107.6215 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 62.138 -DE/DX = 0.0 ! + ! D2 D(6,1,2,4) -178.0709 -DE/DX = 0.0 ! + ! D3 D(6,1,2,5) -57.6528 -DE/DX = 0.0 ! + ! D4 D(10,1,2,3) -62.1559 -DE/DX = 0.0 ! + ! D5 D(10,1,2,4) 57.6352 -DE/DX = 0.0 ! + ! D6 D(10,1,2,5) 178.0534 -DE/DX = 0.0 ! + ! D7 D(14,1,2,3) 179.9917 -DE/DX = 0.0 ! + ! D8 D(14,1,2,4) -60.2172 -DE/DX = 0.0 ! + ! D9 D(14,1,2,5) 60.201 -DE/DX = 0.0 ! + ! D10 D(2,1,6,7) 178.082 -DE/DX = 0.0 ! + ! D11 D(2,1,6,8) -62.1278 -DE/DX = 0.0 ! + ! D12 D(2,1,6,9) 57.6633 -DE/DX = 0.0 ! + ! D13 D(10,1,6,7) -57.6237 -DE/DX = 0.0 ! + ! D14 D(10,1,6,8) 62.1665 -DE/DX = 0.0 ! + ! D15 D(10,1,6,9) -178.0424 -DE/DX = 0.0 ! + ! D16 D(14,1,6,7) 60.2275 -DE/DX = 0.0 ! + ! D17 D(14,1,6,8) 180.0178 -DE/DX = 0.0 ! + ! D18 D(14,1,6,9) -60.1912 -DE/DX = 0.0 ! + ! D19 D(2,1,10,11) -57.6625 -DE/DX = 0.0 ! + ! D20 D(2,1,10,12) 62.1276 -DE/DX = 0.0 ! + ! D21 D(2,1,10,13) -178.0824 -DE/DX = 0.0 ! + ! D22 D(6,1,10,11) 178.0426 -DE/DX = 0.0 ! + ! D23 D(6,1,10,12) -62.1673 -DE/DX = 0.0 ! + ! D24 D(6,1,10,13) 57.6227 -DE/DX = 0.0 ! + ! D25 D(14,1,10,11) 60.191 -DE/DX = 0.0 ! + ! D26 D(14,1,10,12) -180.0189 -DE/DX = 0.0 ! + ! D27 D(14,1,10,13) -60.2289 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.023571 0.675095 -0.000008 + 2 6 0 0.492065 -0.787021 0.000027 + 3 1 0 1.588644 -0.845751 -0.000123 + 4 1 0 0.131009 -1.322576 0.886390 + 5 1 0 0.130783 -1.322731 -0.886155 + 6 6 0 0.491938 1.406191 -1.266261 + 7 1 0 0.130961 2.441613 -1.286811 + 8 1 0 1.588509 1.435356 -1.317334 + 9 1 0 0.130496 0.906636 -2.173247 + 10 6 0 0.491928 1.406221 1.266231 + 11 1 0 0.130495 0.906707 2.173251 + 12 1 0 1.588499 1.435350 1.317275 + 13 1 0 0.130978 2.441654 1.286771 + 14 1 0 -1.077040 0.675048 -0.000006 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.535340 0.000000 + 3 H 2.182298 1.098151 0.000000 + 4 H 2.188135 1.096732 1.771431 0.000000 + 5 H 2.188163 1.096735 1.771418 1.772545 0.000000 + 6 C 1.535339 2.532522 2.806619 3.494331 2.778836 + 7 H 2.188146 3.494342 3.819315 4.346484 3.785606 + 8 H 2.182287 2.806526 2.634102 3.819280 3.149274 + 9 H 2.188152 2.778907 3.149527 3.785599 2.574234 + 10 C 1.535339 2.532506 2.806744 2.778647 3.494334 + 11 H 2.188180 2.778912 3.149739 2.574046 3.785546 + 12 H 2.182252 2.806465 2.634190 3.148984 3.819300 + 13 H 2.188166 3.494344 3.819413 3.785463 4.346516 + 14 H 1.100611 2.144699 3.068990 2.497114 2.497042 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.096734 0.000000 + 8 H 1.098147 1.771421 0.000000 + 9 H 1.096731 1.772548 1.771422 0.000000 + 10 C 2.532493 2.778553 2.806804 3.494314 0.000000 + 11 H 3.494334 3.785230 3.819615 4.346498 1.096737 + 12 H 2.806770 3.149325 2.634609 3.819562 1.098145 + 13 H 2.778570 2.573582 3.149349 3.785235 1.096735 + 14 H 2.144683 2.497176 3.068970 2.496949 2.144675 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.771422 0.000000 + 13 H 1.772543 1.771425 0.000000 + 14 H 2.496968 3.068939 2.497198 0.000000 + Stoichiometry C4H10 + Framework group C1[X(C4H10)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.000006 0.000007 0.372615 + 2 6 0 -1.417249 0.359570 -0.095790 + 3 1 0 -1.474200 0.374179 -1.192366 + 4 1 0 -2.154324 -0.367863 0.265294 + 5 1 0 -1.718539 1.350278 0.265527 + 6 6 0 1.020028 1.047573 -0.095790 + 7 1 0 2.028722 0.812836 0.265125 + 8 1 0 1.060795 1.089924 -1.192363 + 9 1 0 0.758898 2.049553 0.265685 + 10 6 0 0.397223 -1.407144 -0.095790 + 11 1 0 -0.309999 -2.163463 0.265669 + 12 1 0 0.412841 -1.463764 -1.192363 + 13 1 0 1.395822 -1.681711 0.265098 + 14 1 0 0.000011 -0.000005 1.473227 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.7365685 7.7364094 4.4787066 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.18497 -10.16857 -10.16857 -10.16855 -0.79478 + Alpha occ. eigenvalues -- -0.67633 -0.67632 -0.55475 -0.45677 -0.42486 + Alpha occ. eigenvalues -- -0.42485 -0.37863 -0.37862 -0.35892 -0.32243 + Alpha occ. eigenvalues -- -0.32243 -0.31758 + Alpha virt. eigenvalues -- 0.08600 0.13721 0.15435 0.15435 0.15852 + Alpha virt. eigenvalues -- 0.15852 0.17603 0.19674 0.19675 0.22648 + Alpha virt. eigenvalues -- 0.22755 0.26000 0.26002 0.51325 0.51327 + Alpha virt. eigenvalues -- 0.52233 0.53929 0.53930 0.64099 0.71801 + Alpha virt. eigenvalues -- 0.72218 0.72219 0.73941 0.73945 0.86934 + Alpha virt. eigenvalues -- 0.87754 0.89684 0.89685 0.89911 0.91743 + Alpha virt. eigenvalues -- 0.94039 0.94040 0.96699 0.98772 0.98773 + Alpha virt. eigenvalues -- 1.01565 1.42739 1.42748 1.44730 1.44737 + Alpha virt. eigenvalues -- 1.64948 1.73163 1.79331 1.79331 1.95135 + Alpha virt. eigenvalues -- 1.95141 2.00961 2.08375 2.08378 2.13565 + Alpha virt. eigenvalues -- 2.24075 2.24649 2.24650 2.27053 2.48402 + Alpha virt. eigenvalues -- 2.50878 2.50879 2.70220 2.70221 4.14839 + Alpha virt. eigenvalues -- 4.29036 4.29036 4.55713 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.795455 0.388120 -0.034626 -0.029764 -0.029759 0.388120 + 2 C 0.388120 5.098567 0.371951 0.370453 0.370454 -0.054184 + 3 H -0.034626 0.371951 0.584930 -0.031826 -0.031828 -0.005662 + 4 H -0.029764 0.370453 -0.031826 0.581425 -0.030534 0.005214 + 5 H -0.029759 0.370454 -0.031828 -0.030534 0.581423 -0.003694 + 6 C 0.388120 -0.054184 -0.005662 0.005214 -0.003694 5.098572 + 7 H -0.029762 0.005214 -0.000043 -0.000186 -0.000045 0.370454 + 8 H -0.034631 -0.005662 0.005030 -0.000043 -0.000241 0.371954 + 9 H -0.029758 -0.003692 -0.000241 -0.000045 0.004007 0.370453 + 10 C 0.388122 -0.054180 -0.005659 -0.003697 0.005213 -0.054188 + 11 H -0.029755 -0.003694 -0.000241 0.004009 -0.000045 0.005214 + 12 H -0.034636 -0.005662 0.005029 -0.000241 -0.000043 -0.005655 + 13 H -0.029762 0.005213 -0.000043 -0.000045 -0.000186 -0.003701 + 14 H 0.383643 -0.047558 0.005921 -0.003429 -0.003432 -0.047559 + 7 8 9 10 11 12 + 1 C -0.029762 -0.034631 -0.029758 0.388122 -0.029755 -0.034636 + 2 C 0.005214 -0.005662 -0.003692 -0.054180 -0.003694 -0.005662 + 3 H -0.000043 0.005030 -0.000241 -0.005659 -0.000241 0.005029 + 4 H -0.000186 -0.000043 -0.000045 -0.003697 0.004009 -0.000241 + 5 H -0.000045 -0.000241 0.004007 0.005213 -0.000045 -0.000043 + 6 C 0.370454 0.371954 0.370453 -0.054188 0.005214 -0.005655 + 7 H 0.581425 -0.031827 -0.030533 -0.003701 -0.000045 -0.000241 + 8 H -0.031827 0.584934 -0.031827 -0.005654 -0.000043 0.005025 + 9 H -0.030533 -0.031827 0.581423 0.005214 -0.000186 -0.000043 + 10 C -0.003701 -0.005654 0.005214 5.098561 0.370452 0.371954 + 11 H -0.000045 -0.000043 -0.000186 0.370452 0.581427 -0.031827 + 12 H -0.000241 0.005025 -0.000043 0.371954 -0.031827 0.584940 + 13 H 0.004013 -0.000240 -0.000045 0.370453 -0.030536 -0.031827 + 14 H -0.003427 0.005921 -0.003434 -0.047560 -0.003434 0.005922 + 13 14 + 1 C -0.029762 0.383643 + 2 C 0.005213 -0.047558 + 3 H -0.000043 0.005921 + 4 H -0.000045 -0.003429 + 5 H -0.000186 -0.003432 + 6 C -0.003701 -0.047559 + 7 H 0.004013 -0.003427 + 8 H -0.000240 0.005921 + 9 H -0.000045 -0.003434 + 10 C 0.370453 -0.047560 + 11 H -0.030536 -0.003434 + 12 H -0.031827 0.005922 + 13 H 0.581430 -0.003427 + 14 H -0.003427 0.638985 + Mulliken charges: + 1 + 1 C -0.061009 + 2 C -0.435341 + 3 H 0.137306 + 4 H 0.138709 + 5 H 0.138708 + 6 C -0.435339 + 7 H 0.138705 + 8 H 0.137305 + 9 H 0.138707 + 10 C -0.435330 + 11 H 0.138704 + 12 H 0.137304 + 13 H 0.138703 + 14 H 0.122867 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.061858 + 2 C -0.020618 + 6 C -0.020621 + 10 C -0.020619 + Electronic spatial extent (au): = 355.7159 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= 0.0000 Z= 0.0854 Tot= 0.0854 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -28.4610 YY= -28.4610 ZZ= -27.9691 + XY= -0.0000 XZ= 0.0000 YZ= -0.0001 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1640 YY= -0.1640 ZZ= 0.3280 + XY= -0.0000 XZ= 0.0000 YZ= -0.0001 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.2145 YYY= 1.1203 ZZZ= -0.8536 XYY= -1.2140 + XXY= -1.1206 XXZ= 1.0945 XZZ= -0.0007 YZZ= 0.0005 + YYZ= 1.0952 XYZ= 0.0001 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -212.7456 YYYY= -212.7425 ZZZZ= -63.2394 XXXY= -0.0015 + XXXZ= 0.5441 YYYX= 0.0008 YYYZ= 0.5029 ZZZX= 0.0006 + ZZZY= -0.0005 XXYY= -70.9151 XXZZ= -46.8928 YYZZ= -46.8899 + XXYZ= -0.5027 YYXZ= -0.5450 ZZXY= 0.0004 + N-N= 1.340666097279D+02 E-N=-6.334939138466D+02 KE= 1.568047228202D+02 + 1\1\GINC-SHAS0451\FOpt\RB3LYP\6-31G(d)\C4H10\YANFEI@COLOSTATE.EDU\03-J + un-2019\0\\#b3lyp/6-31g(d) opt freq=noraman\\step 2 (attempt 1) cycle + 1\\0,1\C,0.0235711251,0.6750948972,-0.0000082095\C,0.492064554,-0.7870 + 211516,0.0000266641\H,1.5886435568,-0.8457505061,-0.000122878\H,0.1310 + 086378,-1.322576161,0.8863898265\H,0.1307830705,-1.3227309415,-0.88615 + 5277\C,0.4919381204,1.4061911401,-1.2662614053\H,0.1309605116,2.441613 + 325,-1.2868110908\H,1.5885091975,1.4353561524,-1.3173337443\H,0.130496 + 0415,0.9066357157,-2.1732469239\C,0.4919277628,1.4062211241,1.26623112 + 11\H,0.1304949827,0.906706807,2.1732509123\H,1.5884991132,1.4353503263 + ,1.3172752479\H,0.1309778756,2.4416539538,1.286771324\H,-1.0770401094, + 0.6750476886,-0.0000056524\\Version=ES64L-G16RevB.01\State=1-A\HF=-158 + .4588111\RMSD=1.473e-09\RMSF=4.387e-05\Dipole=-0.0335838,-0.0000148,-0 + .0000108\Quadrupole=0.2438338,-0.1219039,-0.1219299,-0.0000083,-0.0000 + 471,0.0000352\PG=C01 [X(C4H10)]\\@ + + + TWO ROADS DIVERGED IN A WOOD, AND I-- + I TOOK THE ONE LESS TRAVELED BY, + AND THAT HAS MADE ALL THE DIFFERENCE. + + -- ROBERT FROST + Job cpu time: 0 days 0 hours 5 minutes 17.3 seconds. + Elapsed time: 0 days 0 hours 0 minutes 14.7 seconds. + File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16 + Normal termination of Gaussian 16 at Mon Jun 3 14:28:01 2019. + Link1: Proceeding to internal job step number 2. + -------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq + -------------------------------------------------------------------- + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467349/Gau-190417.chk" + -------------------------- + step 2 (attempt 1) cycle 1 + -------------------------- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + C,0,0.0235711251,0.6750948972,-0.0000082095 + C,0,0.492064554,-0.7870211516,0.0000266641 + H,0,1.5886435568,-0.8457505061,-0.000122878 + H,0,0.1310086378,-1.322576161,0.8863898265 + H,0,0.1307830705,-1.3227309415,-0.886155277 + C,0,0.4919381204,1.4061911401,-1.2662614053 + H,0,0.1309605116,2.441613325,-1.2868110908 + H,0,1.5885091975,1.4353561524,-1.3173337443 + H,0,0.1304960415,0.9066357157,-2.1732469239 + C,0,0.4919277628,1.4062211241,1.2662311211 + H,0,0.1304949827,0.906706807,2.1732509123 + H,0,1.5884991132,1.4353503263,1.3172752479 + H,0,0.1309778756,2.4416539538,1.286771324 + H,0,-1.0770401094,0.6750476886,-0.0000056524 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.5353 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.5353 calculate D2E/DX2 analytically ! + ! R3 R(1,10) 1.5353 calculate D2E/DX2 analytically ! + ! R4 R(1,14) 1.1006 calculate D2E/DX2 analytically ! + ! R5 R(2,3) 1.0982 calculate D2E/DX2 analytically ! + ! R6 R(2,4) 1.0967 calculate D2E/DX2 analytically ! + ! R7 R(2,5) 1.0967 calculate D2E/DX2 analytically ! + ! R8 R(6,7) 1.0967 calculate D2E/DX2 analytically ! + ! R9 R(6,8) 1.0981 calculate D2E/DX2 analytically ! + ! R10 R(6,9) 1.0967 calculate D2E/DX2 analytically ! + ! R11 R(10,11) 1.0967 calculate D2E/DX2 analytically ! + ! R12 R(10,12) 1.0981 calculate D2E/DX2 analytically ! + ! R13 R(10,13) 1.0967 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 111.1249 calculate D2E/DX2 analytically ! + ! A2 A(2,1,10) 111.1239 calculate D2E/DX2 analytically ! + ! A3 A(2,1,14) 107.7641 calculate D2E/DX2 analytically ! + ! A4 A(6,1,10) 111.1231 calculate D2E/DX2 analytically ! + ! A5 A(6,1,14) 107.763 calculate D2E/DX2 analytically ! + ! A6 A(10,1,14) 107.7623 calculate D2E/DX2 analytically ! + ! A7 A(1,2,3) 110.8322 calculate D2E/DX2 analytically ! + ! A8 A(1,2,4) 111.3825 calculate D2E/DX2 analytically ! + ! A9 A(1,2,5) 111.3846 calculate D2E/DX2 analytically ! + ! A10 A(3,2,4) 107.6219 calculate D2E/DX2 analytically ! + ! A11 A(3,2,5) 107.6205 calculate D2E/DX2 analytically ! + ! A12 A(4,2,5) 107.8218 calculate D2E/DX2 analytically ! + ! A13 A(1,6,7) 111.3833 calculate D2E/DX2 analytically ! + ! A14 A(1,6,8) 110.8316 calculate D2E/DX2 analytically ! + ! A15 A(1,6,9) 111.384 calculate D2E/DX2 analytically ! + ! A16 A(7,6,8) 107.6211 calculate D2E/DX2 analytically ! + ! A17 A(7,6,9) 107.8222 calculate D2E/DX2 analytically ! + ! A18 A(8,6,9) 107.6214 calculate D2E/DX2 analytically ! + ! A19 A(1,10,11) 111.3859 calculate D2E/DX2 analytically ! + ! A20 A(1,10,12) 110.829 calculate D2E/DX2 analytically ! + ! A21 A(1,10,13) 111.3849 calculate D2E/DX2 analytically ! + ! A22 A(11,10,12) 107.6211 calculate D2E/DX2 analytically ! + ! A23 A(11,10,13) 107.8212 calculate D2E/DX2 analytically ! + ! A24 A(12,10,13) 107.6215 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) 62.138 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,4) -178.0709 calculate D2E/DX2 analytically ! + ! D3 D(6,1,2,5) -57.6528 calculate D2E/DX2 analytically ! + ! D4 D(10,1,2,3) -62.1559 calculate D2E/DX2 analytically ! + ! D5 D(10,1,2,4) 57.6352 calculate D2E/DX2 analytically ! + ! D6 D(10,1,2,5) 178.0534 calculate D2E/DX2 analytically ! + ! D7 D(14,1,2,3) 179.9917 calculate D2E/DX2 analytically ! + ! D8 D(14,1,2,4) -60.2172 calculate D2E/DX2 analytically ! + ! D9 D(14,1,2,5) 60.201 calculate D2E/DX2 analytically ! + ! D10 D(2,1,6,7) 178.082 calculate D2E/DX2 analytically ! + ! D11 D(2,1,6,8) -62.1278 calculate D2E/DX2 analytically ! + ! D12 D(2,1,6,9) 57.6633 calculate D2E/DX2 analytically ! + ! D13 D(10,1,6,7) -57.6237 calculate D2E/DX2 analytically ! + ! D14 D(10,1,6,8) 62.1665 calculate D2E/DX2 analytically ! + ! D15 D(10,1,6,9) -178.0424 calculate D2E/DX2 analytically ! + ! D16 D(14,1,6,7) 60.2275 calculate D2E/DX2 analytically ! + ! D17 D(14,1,6,8) -179.9822 calculate D2E/DX2 analytically ! + ! D18 D(14,1,6,9) -60.1912 calculate D2E/DX2 analytically ! + ! D19 D(2,1,10,11) -57.6625 calculate D2E/DX2 analytically ! + ! D20 D(2,1,10,12) 62.1276 calculate D2E/DX2 analytically ! + ! D21 D(2,1,10,13) -178.0824 calculate D2E/DX2 analytically ! + ! D22 D(6,1,10,11) 178.0426 calculate D2E/DX2 analytically ! + ! D23 D(6,1,10,12) -62.1673 calculate D2E/DX2 analytically ! + ! D24 D(6,1,10,13) 57.6227 calculate D2E/DX2 analytically ! + ! D25 D(14,1,10,11) 60.191 calculate D2E/DX2 analytically ! + ! D26 D(14,1,10,12) 179.9811 calculate D2E/DX2 analytically ! + ! D27 D(14,1,10,13) -60.2289 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.023571 0.675095 -0.000008 + 2 6 0 0.492065 -0.787021 0.000027 + 3 1 0 1.588644 -0.845751 -0.000123 + 4 1 0 0.131009 -1.322576 0.886390 + 5 1 0 0.130783 -1.322731 -0.886155 + 6 6 0 0.491938 1.406191 -1.266261 + 7 1 0 0.130961 2.441613 -1.286811 + 8 1 0 1.588509 1.435356 -1.317334 + 9 1 0 0.130496 0.906636 -2.173247 + 10 6 0 0.491928 1.406221 1.266231 + 11 1 0 0.130495 0.906707 2.173251 + 12 1 0 1.588499 1.435350 1.317275 + 13 1 0 0.130978 2.441654 1.286771 + 14 1 0 -1.077040 0.675048 -0.000006 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.535340 0.000000 + 3 H 2.182298 1.098151 0.000000 + 4 H 2.188135 1.096732 1.771431 0.000000 + 5 H 2.188163 1.096735 1.771418 1.772545 0.000000 + 6 C 1.535339 2.532522 2.806619 3.494331 2.778836 + 7 H 2.188146 3.494342 3.819315 4.346484 3.785606 + 8 H 2.182287 2.806526 2.634102 3.819280 3.149274 + 9 H 2.188152 2.778907 3.149527 3.785599 2.574234 + 10 C 1.535339 2.532506 2.806744 2.778647 3.494334 + 11 H 2.188180 2.778912 3.149739 2.574046 3.785546 + 12 H 2.182252 2.806465 2.634190 3.148984 3.819300 + 13 H 2.188166 3.494344 3.819413 3.785463 4.346516 + 14 H 1.100611 2.144699 3.068990 2.497114 2.497042 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.096734 0.000000 + 8 H 1.098147 1.771421 0.000000 + 9 H 1.096731 1.772548 1.771422 0.000000 + 10 C 2.532493 2.778553 2.806804 3.494314 0.000000 + 11 H 3.494334 3.785230 3.819615 4.346498 1.096737 + 12 H 2.806770 3.149325 2.634609 3.819562 1.098145 + 13 H 2.778570 2.573582 3.149349 3.785235 1.096735 + 14 H 2.144683 2.497176 3.068970 2.496949 2.144675 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.771422 0.000000 + 13 H 1.772543 1.771425 0.000000 + 14 H 2.496968 3.068939 2.497198 0.000000 + Stoichiometry C4H10 + Framework group C1[X(C4H10)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.000006 0.000007 0.372615 + 2 6 0 -1.417249 0.359570 -0.095790 + 3 1 0 -1.474200 0.374179 -1.192366 + 4 1 0 -2.154324 -0.367863 0.265294 + 5 1 0 -1.718539 1.350278 0.265527 + 6 6 0 1.020028 1.047573 -0.095790 + 7 1 0 2.028722 0.812836 0.265125 + 8 1 0 1.060795 1.089924 -1.192363 + 9 1 0 0.758898 2.049553 0.265685 + 10 6 0 0.397223 -1.407144 -0.095790 + 11 1 0 -0.309999 -2.163463 0.265669 + 12 1 0 0.412841 -1.463764 -1.192363 + 13 1 0 1.395822 -1.681711 0.265098 + 14 1 0 0.000011 -0.000005 1.473227 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.7365685 7.7364094 4.4787066 + Standard basis: 6-31G(d) (6D, 7F) + There are 80 symmetry adapted cartesian basis functions of A symmetry. + There are 80 symmetry adapted basis functions of A symmetry. + 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 134.0666097279 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 80 RedAO= T EigKep= 4.98D-03 NBF= 80 + NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467349/Gau-190417.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RB3LYP) = -158.458811098 A.U. after 1 cycles + NFock= 1 Conv=0.81D-10 -V/T= 2.0105 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 80 + NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 15 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26923043. + There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 42 vectors produced by pass 0 Test12= 2.38D-15 2.22D-09 XBig12= 2.52D+01 2.90D+00. + AX will form 42 AO Fock derivatives at one time. + 42 vectors produced by pass 1 Test12= 2.38D-15 2.22D-09 XBig12= 5.67D-01 2.69D-01. + 42 vectors produced by pass 2 Test12= 2.38D-15 2.22D-09 XBig12= 1.79D-03 1.08D-02. + 42 vectors produced by pass 3 Test12= 2.38D-15 2.22D-09 XBig12= 1.64D-06 3.93D-04. + 42 vectors produced by pass 4 Test12= 2.38D-15 2.22D-09 XBig12= 5.55D-10 4.02D-06. + 9 vectors produced by pass 5 Test12= 2.38D-15 2.22D-09 XBig12= 3.11D-13 1.42D-07. + 1 vectors produced by pass 6 Test12= 2.38D-15 2.22D-09 XBig12= 1.39D-16 3.25D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 + Solved reduced A of dimension 220 with 45 vectors. + Isotropic polarizability for W= 0.000000 43.87 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.18497 -10.16857 -10.16857 -10.16855 -0.79478 + Alpha occ. eigenvalues -- -0.67633 -0.67632 -0.55475 -0.45677 -0.42486 + Alpha occ. eigenvalues -- -0.42485 -0.37863 -0.37862 -0.35892 -0.32243 + Alpha occ. eigenvalues -- -0.32243 -0.31758 + Alpha virt. eigenvalues -- 0.08600 0.13721 0.15435 0.15435 0.15852 + Alpha virt. eigenvalues -- 0.15852 0.17603 0.19674 0.19675 0.22648 + Alpha virt. eigenvalues -- 0.22755 0.26000 0.26002 0.51325 0.51327 + Alpha virt. eigenvalues -- 0.52233 0.53929 0.53930 0.64099 0.71801 + Alpha virt. eigenvalues -- 0.72218 0.72219 0.73941 0.73945 0.86934 + Alpha virt. eigenvalues -- 0.87754 0.89684 0.89685 0.89911 0.91743 + Alpha virt. eigenvalues -- 0.94039 0.94040 0.96699 0.98772 0.98773 + Alpha virt. eigenvalues -- 1.01565 1.42739 1.42748 1.44730 1.44737 + Alpha virt. eigenvalues -- 1.64948 1.73163 1.79331 1.79331 1.95135 + Alpha virt. eigenvalues -- 1.95141 2.00961 2.08375 2.08378 2.13565 + Alpha virt. eigenvalues -- 2.24075 2.24649 2.24650 2.27053 2.48402 + Alpha virt. eigenvalues -- 2.50878 2.50879 2.70220 2.70221 4.14839 + Alpha virt. eigenvalues -- 4.29036 4.29036 4.55713 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.795455 0.388120 -0.034626 -0.029764 -0.029759 0.388120 + 2 C 0.388120 5.098567 0.371951 0.370453 0.370454 -0.054184 + 3 H -0.034626 0.371951 0.584930 -0.031826 -0.031828 -0.005662 + 4 H -0.029764 0.370453 -0.031826 0.581425 -0.030534 0.005214 + 5 H -0.029759 0.370454 -0.031828 -0.030534 0.581423 -0.003694 + 6 C 0.388120 -0.054184 -0.005662 0.005214 -0.003694 5.098572 + 7 H -0.029762 0.005214 -0.000043 -0.000186 -0.000045 0.370454 + 8 H -0.034631 -0.005662 0.005030 -0.000043 -0.000241 0.371954 + 9 H -0.029758 -0.003692 -0.000241 -0.000045 0.004007 0.370453 + 10 C 0.388122 -0.054180 -0.005659 -0.003697 0.005213 -0.054188 + 11 H -0.029755 -0.003694 -0.000241 0.004009 -0.000045 0.005214 + 12 H -0.034636 -0.005662 0.005029 -0.000241 -0.000043 -0.005655 + 13 H -0.029762 0.005213 -0.000043 -0.000045 -0.000186 -0.003701 + 14 H 0.383643 -0.047558 0.005921 -0.003429 -0.003432 -0.047559 + 7 8 9 10 11 12 + 1 C -0.029762 -0.034631 -0.029758 0.388122 -0.029755 -0.034636 + 2 C 0.005214 -0.005662 -0.003692 -0.054180 -0.003694 -0.005662 + 3 H -0.000043 0.005030 -0.000241 -0.005659 -0.000241 0.005029 + 4 H -0.000186 -0.000043 -0.000045 -0.003697 0.004009 -0.000241 + 5 H -0.000045 -0.000241 0.004007 0.005213 -0.000045 -0.000043 + 6 C 0.370454 0.371954 0.370453 -0.054188 0.005214 -0.005655 + 7 H 0.581425 -0.031827 -0.030533 -0.003701 -0.000045 -0.000241 + 8 H -0.031827 0.584934 -0.031827 -0.005654 -0.000043 0.005025 + 9 H -0.030533 -0.031827 0.581423 0.005214 -0.000186 -0.000043 + 10 C -0.003701 -0.005654 0.005214 5.098561 0.370452 0.371954 + 11 H -0.000045 -0.000043 -0.000186 0.370452 0.581427 -0.031827 + 12 H -0.000241 0.005025 -0.000043 0.371954 -0.031827 0.584940 + 13 H 0.004013 -0.000240 -0.000045 0.370453 -0.030536 -0.031827 + 14 H -0.003427 0.005921 -0.003434 -0.047560 -0.003434 0.005922 + 13 14 + 1 C -0.029762 0.383643 + 2 C 0.005213 -0.047558 + 3 H -0.000043 0.005921 + 4 H -0.000045 -0.003429 + 5 H -0.000186 -0.003432 + 6 C -0.003701 -0.047559 + 7 H 0.004013 -0.003427 + 8 H -0.000240 0.005921 + 9 H -0.000045 -0.003434 + 10 C 0.370453 -0.047560 + 11 H -0.030536 -0.003434 + 12 H -0.031827 0.005922 + 13 H 0.581430 -0.003427 + 14 H -0.003427 0.638985 + Mulliken charges: + 1 + 1 C -0.061009 + 2 C -0.435341 + 3 H 0.137306 + 4 H 0.138709 + 5 H 0.138708 + 6 C -0.435339 + 7 H 0.138705 + 8 H 0.137305 + 9 H 0.138707 + 10 C -0.435330 + 11 H 0.138704 + 12 H 0.137304 + 13 H 0.138703 + 14 H 0.122867 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.061858 + 2 C -0.020618 + 6 C -0.020621 + 10 C -0.020619 + APT charges: + 1 + 1 C 0.161660 + 2 C 0.074495 + 3 H -0.028848 + 4 H -0.035572 + 5 H -0.035572 + 6 C 0.074511 + 7 H -0.035571 + 8 H -0.028842 + 9 H -0.035573 + 10 C 0.074497 + 11 H -0.035577 + 12 H -0.028848 + 13 H -0.035577 + 14 H -0.085182 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.076478 + 2 C -0.025498 + 6 C -0.025475 + 10 C -0.025505 + Electronic spatial extent (au): = 355.7159 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= 0.0000 Z= 0.0854 Tot= 0.0854 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -28.4610 YY= -28.4610 ZZ= -27.9691 + XY= -0.0000 XZ= 0.0000 YZ= -0.0001 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1640 YY= -0.1640 ZZ= 0.3280 + XY= -0.0000 XZ= 0.0000 YZ= -0.0001 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.2145 YYY= 1.1203 ZZZ= -0.8536 XYY= -1.2140 + XXY= -1.1206 XXZ= 1.0945 XZZ= -0.0007 YZZ= 0.0005 + YYZ= 1.0952 XYZ= 0.0001 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -212.7456 YYYY= -212.7425 ZZZZ= -63.2394 XXXY= -0.0015 + XXXZ= 0.5441 YYYX= 0.0008 YYYZ= 0.5029 ZZZX= 0.0006 + ZZZY= -0.0005 XXYY= -70.9151 XXZZ= -46.8928 YYZZ= -46.8899 + XXYZ= -0.5027 YYXZ= -0.5450 ZZXY= 0.0004 + N-N= 1.340666097279D+02 E-N=-6.334939138626D+02 KE= 1.568047228216D+02 + Exact polarizability: 45.418 -0.000 45.419 0.000 -0.000 40.769 + Approx polarizability: 56.896 -0.000 56.896 0.000 -0.001 57.599 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -0.0004 0.0010 0.0012 6.3601 7.1934 16.5074 + Low frequencies --- 218.1120 260.3962 261.2125 + Diagonal vibrational polarizability: + 0.5446897 0.5447350 0.6467713 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 218.1120 260.3961 261.2125 + Red. masses -- 1.0124 1.0621 1.0624 + Frc consts -- 0.0284 0.0424 0.0427 + IR Inten -- 0.0000 0.0165 0.0165 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 2 6 0.00 0.01 -0.00 -0.00 0.02 0.02 0.02 0.00 -0.04 + 3 1 0.09 0.34 -0.00 0.07 0.43 0.03 0.12 0.21 -0.05 + 4 1 0.04 -0.16 -0.28 0.04 -0.19 -0.30 0.02 -0.10 -0.25 + 5 1 -0.11 -0.13 0.28 -0.13 -0.15 0.38 -0.07 -0.08 0.12 + 6 6 0.01 -0.01 0.00 -0.01 -0.01 -0.05 -0.01 0.01 0.00 + 7 1 -0.05 0.16 0.28 0.00 -0.00 -0.09 0.07 -0.21 -0.39 + 8 1 0.25 -0.24 -0.00 -0.06 -0.05 -0.05 -0.35 0.35 0.00 + 9 1 -0.16 0.05 -0.28 0.00 -0.00 -0.07 0.21 -0.07 0.39 + 10 6 -0.01 -0.00 0.00 0.02 -0.01 0.03 -0.01 -0.02 0.04 + 11 1 0.17 -0.04 0.28 -0.19 0.04 -0.29 0.11 -0.02 0.27 + 12 1 -0.34 -0.10 0.00 0.42 0.08 0.03 -0.23 -0.13 0.05 + 13 1 0.12 0.12 -0.28 -0.14 -0.13 0.37 0.09 0.08 -0.13 + 14 1 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 + 4 5 6 + A A A + Frequencies -- 364.3638 364.5296 431.7108 + Red. masses -- 2.0703 2.0699 1.9328 + Frc consts -- 0.1619 0.1621 0.2122 + IR Inten -- 0.0034 0.0035 0.2783 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.04 -0.11 -0.00 0.11 -0.04 -0.00 -0.00 -0.00 0.22 + 2 6 0.04 0.18 0.00 0.14 -0.02 -0.01 0.10 -0.03 -0.04 + 3 1 0.04 0.22 0.00 0.19 -0.03 -0.02 0.43 -0.11 -0.06 + 4 1 -0.21 0.44 0.01 0.11 -0.00 -0.04 -0.00 -0.00 -0.21 + 5 1 0.38 0.29 -0.00 0.15 -0.01 -0.04 -0.00 0.01 -0.21 + 6 6 -0.15 -0.03 -0.01 -0.08 0.16 0.01 -0.07 -0.08 -0.04 + 7 1 -0.10 0.13 -0.04 -0.01 0.47 0.02 0.01 -0.00 -0.21 + 8 1 -0.19 -0.06 -0.01 -0.08 0.20 0.01 -0.31 -0.32 -0.06 + 9 1 -0.29 -0.06 -0.04 -0.39 0.08 0.01 -0.00 0.01 -0.21 + 10 6 0.13 -0.09 0.01 -0.13 -0.12 0.01 -0.03 0.10 -0.04 + 11 1 0.28 -0.21 0.04 -0.35 0.09 0.02 -0.00 -0.00 -0.21 + 12 1 0.16 -0.12 0.01 -0.15 -0.16 0.01 -0.12 0.43 -0.06 + 13 1 0.18 0.12 0.03 -0.21 -0.40 0.03 0.01 -0.00 -0.21 + 14 1 -0.04 -0.13 -0.00 0.13 -0.04 -0.00 -0.00 -0.00 0.21 + 7 8 9 + A A A + Frequencies -- 802.0021 934.2182 934.6318 + Red. masses -- 2.8147 1.2316 1.2305 + Frc consts -- 1.0667 0.6333 0.6333 + IR Inten -- 0.5602 1.2896 1.2903 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.17 -0.04 -0.04 0.00 -0.04 0.04 -0.00 + 2 6 0.21 -0.05 0.03 0.00 -0.04 0.04 0.03 0.02 0.08 + 3 1 -0.04 0.01 0.04 0.28 0.02 0.03 0.46 -0.17 0.05 + 4 1 0.31 -0.07 0.18 -0.24 0.10 -0.17 -0.02 -0.06 -0.17 + 5 1 0.31 -0.08 0.18 0.14 0.04 -0.05 -0.21 0.06 -0.23 + 6 6 -0.15 -0.15 0.03 0.02 0.02 -0.09 -0.03 0.03 -0.00 + 7 1 -0.22 -0.22 0.18 -0.11 -0.06 0.23 -0.11 -0.20 0.07 + 8 1 0.03 0.03 0.04 0.39 0.40 -0.06 0.08 -0.06 -0.00 + 9 1 -0.22 -0.23 0.18 -0.07 -0.12 0.23 0.19 0.11 -0.06 + 10 6 -0.06 0.20 0.03 -0.04 0.00 0.05 -0.02 -0.03 -0.08 + 11 1 -0.08 0.31 0.18 0.10 -0.24 -0.18 0.06 0.01 0.16 + 12 1 0.01 -0.04 0.04 0.01 0.30 0.03 0.18 -0.44 -0.05 + 13 1 -0.09 0.30 0.18 0.03 0.13 -0.06 -0.06 0.22 0.23 + 14 1 0.00 0.00 -0.16 0.23 0.25 0.00 0.25 -0.23 -0.00 + 10 11 12 + A A A + Frequencies -- 967.0756 981.5497 981.8520 + Red. masses -- 1.2006 1.7487 1.7497 + Frc consts -- 0.6615 0.9926 0.9938 + IR Inten -- 0.0000 0.0356 0.0367 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 -0.10 -0.11 0.00 -0.11 0.10 -0.00 + 2 6 -0.02 -0.07 0.00 0.05 -0.09 -0.00 0.14 0.01 -0.00 + 3 1 0.04 0.15 0.00 -0.04 0.11 0.01 -0.13 -0.02 0.02 + 4 1 -0.32 0.20 -0.08 -0.14 0.12 0.03 0.37 -0.12 0.22 + 5 1 0.38 0.02 0.08 0.42 -0.04 0.16 0.05 -0.07 0.14 + 6 6 -0.05 0.05 0.00 0.11 0.11 0.00 -0.06 0.06 0.00 + 7 1 -0.17 -0.34 0.08 0.20 0.18 -0.21 -0.17 -0.29 0.07 + 8 1 0.11 -0.11 -0.00 -0.10 -0.10 -0.02 0.07 -0.08 -0.00 + 9 1 0.34 0.18 -0.08 0.16 0.19 -0.20 0.29 0.18 -0.08 + 10 6 0.07 0.02 -0.00 -0.09 0.06 -0.00 -0.01 -0.14 0.00 + 11 1 -0.21 0.32 0.08 0.12 -0.12 0.04 0.13 -0.37 -0.21 + 12 1 -0.15 -0.04 -0.00 0.11 -0.05 0.01 0.02 0.13 -0.02 + 13 1 -0.01 -0.38 -0.08 -0.05 0.42 0.17 0.07 -0.03 -0.13 + 14 1 -0.00 0.00 0.00 -0.29 -0.32 0.00 -0.32 0.29 -0.00 + 13 14 15 + A A A + Frequencies -- 1205.1466 1205.3807 1225.1456 + Red. masses -- 1.7185 1.7192 1.9113 + Frc consts -- 1.4705 1.4717 1.6902 + IR Inten -- 2.3808 2.3793 0.2936 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.14 0.12 0.00 -0.12 0.14 -0.00 -0.00 0.00 0.22 + 2 6 -0.05 -0.08 -0.04 0.02 -0.07 0.07 0.01 -0.00 -0.11 + 3 1 -0.12 0.21 -0.04 0.27 0.06 0.05 -0.40 0.10 -0.07 + 4 1 -0.27 0.17 -0.02 -0.17 0.07 -0.06 0.11 0.05 0.21 + 5 1 0.29 -0.01 0.07 0.23 0.02 -0.01 0.07 -0.10 0.21 + 6 6 -0.04 -0.03 0.08 0.08 -0.08 0.01 -0.01 -0.01 -0.11 + 7 1 -0.01 -0.06 -0.04 0.18 0.32 -0.05 -0.12 -0.02 0.21 + 8 1 -0.20 -0.23 0.07 -0.17 0.13 0.01 0.29 0.29 -0.07 + 9 1 -0.01 0.02 -0.05 -0.32 -0.19 0.05 -0.01 -0.12 0.21 + 10 6 -0.09 -0.05 -0.03 0.06 -0.03 -0.07 -0.00 0.01 -0.11 + 11 1 0.19 -0.29 -0.03 -0.05 0.13 0.06 0.05 0.11 0.21 + 12 1 0.22 -0.07 -0.03 -0.01 -0.29 -0.06 0.11 -0.39 -0.07 + 13 1 -0.02 0.32 0.06 -0.02 -0.18 0.02 -0.10 0.07 0.21 + 14 1 0.40 0.36 0.00 -0.36 0.40 -0.00 -0.00 0.00 0.22 + 16 17 18 + A A A + Frequencies -- 1377.4418 1377.5184 1429.2564 + Red. masses -- 1.3936 1.3944 1.2634 + Frc consts -- 1.5579 1.5590 1.5205 + IR Inten -- 4.7759 4.7846 4.3905 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.13 -0.10 -0.00 0.10 -0.13 -0.00 0.04 0.02 0.00 + 2 6 0.02 0.03 -0.04 -0.01 0.03 0.05 -0.08 0.01 -0.02 + 3 1 -0.05 -0.10 -0.03 0.01 -0.09 0.04 0.32 -0.03 -0.03 + 4 1 0.15 -0.06 0.07 -0.07 -0.02 -0.15 0.20 -0.17 0.15 + 5 1 0.02 -0.04 0.13 -0.17 0.03 -0.10 0.28 0.06 0.11 + 6 6 0.01 0.01 0.06 -0.03 0.03 0.01 -0.08 -0.08 0.03 + 7 1 0.12 0.11 -0.15 -0.02 -0.07 -0.06 0.12 0.37 -0.20 + 8 1 -0.04 -0.01 0.05 0.09 -0.10 0.01 0.34 0.32 0.04 + 9 1 0.08 0.11 -0.16 0.10 0.05 0.01 0.38 0.13 -0.19 + 10 6 0.03 0.02 -0.02 -0.02 0.01 -0.06 -0.00 -0.04 -0.01 + 11 1 -0.07 0.12 0.02 -0.00 0.11 0.16 -0.07 0.08 0.09 + 12 1 -0.12 -0.05 -0.02 0.06 -0.02 -0.05 0.02 0.16 -0.01 + 13 1 -0.03 -0.04 0.09 -0.05 0.17 0.13 0.03 0.14 0.03 + 14 1 0.69 0.52 -0.00 -0.52 0.69 0.00 -0.11 -0.07 0.00 + 19 20 21 + A A A + Frequencies -- 1429.3724 1457.0672 1513.2501 + Red. masses -- 1.2629 1.2305 1.0494 + Frc consts -- 1.5202 1.5392 1.4159 + IR Inten -- 4.3896 2.1725 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 0.04 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 + 2 6 0.08 -0.03 0.02 -0.07 0.02 -0.03 -0.01 -0.03 -0.00 + 3 1 -0.33 0.13 0.03 0.32 -0.08 -0.04 0.11 0.41 -0.00 + 4 1 -0.24 0.21 -0.13 0.22 -0.17 0.17 0.09 0.02 0.27 + 5 1 -0.28 -0.06 -0.16 0.27 0.04 0.17 -0.08 0.05 -0.26 + 6 6 -0.01 -0.03 0.01 0.05 0.06 -0.03 -0.03 0.02 -0.00 + 7 1 0.03 0.10 -0.01 -0.10 -0.26 0.17 0.08 0.04 -0.26 + 8 1 0.02 0.12 0.01 -0.23 -0.24 -0.04 0.30 -0.30 -0.00 + 9 1 0.06 0.02 -0.07 -0.26 -0.11 0.17 -0.04 -0.09 0.26 + 10 6 0.03 -0.10 -0.03 0.02 -0.07 -0.03 0.03 0.01 0.00 + 11 1 -0.26 0.29 0.18 -0.17 0.22 0.17 -0.01 -0.09 -0.27 + 12 1 -0.14 0.43 -0.04 -0.09 0.32 -0.04 -0.40 -0.12 0.00 + 13 1 0.07 0.37 0.20 0.04 0.27 0.17 -0.05 0.08 0.26 + 14 1 0.07 -0.11 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 + 22 23 24 + A A A + Frequencies -- 1519.3648 1519.4474 1537.6325 + Red. masses -- 1.0418 1.0417 1.0581 + Frc consts -- 1.4170 1.4170 1.4739 + IR Inten -- 0.4029 0.4052 2.7611 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.04 0.00 + 2 6 -0.01 0.01 0.03 -0.01 -0.00 0.03 -0.01 -0.04 0.00 + 3 1 -0.20 -0.06 0.02 -0.22 0.14 0.03 0.10 0.52 0.00 + 4 1 0.08 -0.22 -0.27 0.16 -0.28 -0.21 0.16 -0.02 0.32 + 5 1 0.21 0.12 -0.13 0.24 0.20 -0.32 -0.11 0.08 -0.37 + 6 6 -0.01 -0.01 -0.04 0.01 -0.01 0.00 0.01 0.00 -0.01 + 7 1 -0.04 0.39 0.34 -0.02 -0.06 0.04 -0.03 0.06 0.15 + 8 1 -0.22 -0.21 -0.04 -0.07 0.11 0.00 -0.15 0.01 -0.01 + 9 1 0.39 -0.03 0.32 -0.03 0.03 -0.12 0.09 0.02 0.00 + 10 6 0.01 -0.00 0.02 0.00 0.01 -0.04 -0.03 -0.00 0.01 + 11 1 -0.14 0.03 -0.21 0.33 -0.16 0.27 -0.05 0.14 0.22 + 12 1 -0.09 -0.15 0.02 -0.13 0.25 -0.04 0.42 0.05 0.01 + 13 1 0.07 0.16 -0.05 -0.21 -0.29 0.34 0.09 -0.06 -0.32 + 14 1 0.04 0.03 0.00 0.03 -0.04 -0.00 0.05 0.08 0.00 + 25 26 27 + A A A + Frequencies -- 1537.6643 1544.2734 3011.4714 + Red. masses -- 1.0581 1.0444 1.0837 + Frc consts -- 1.4741 1.4674 5.7904 + IR Inten -- 2.7536 13.6837 18.3891 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.04 -0.02 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.08 + 2 6 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 -0.00 0.00 0.01 + 3 1 0.13 0.14 -0.01 0.22 -0.05 -0.03 -0.00 0.00 -0.11 + 4 1 0.02 0.07 0.19 -0.14 0.26 0.23 0.02 0.03 -0.01 + 5 1 -0.10 -0.02 -0.04 -0.25 -0.17 0.22 0.01 -0.04 -0.01 + 6 6 0.02 -0.03 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.01 + 7 1 -0.13 -0.09 0.34 -0.02 0.30 0.23 -0.04 0.01 -0.01 + 8 1 -0.38 0.39 0.00 -0.16 -0.16 -0.03 0.00 0.00 -0.11 + 9 1 0.06 0.13 -0.37 0.30 -0.01 0.23 0.01 -0.04 -0.01 + 10 6 0.02 0.01 0.01 -0.00 0.01 -0.02 0.00 -0.00 0.01 + 11 1 -0.05 -0.08 -0.30 0.27 -0.13 0.23 0.03 0.02 -0.01 + 12 1 -0.34 -0.17 0.01 -0.06 0.22 -0.03 0.00 -0.00 -0.11 + 13 1 -0.02 0.14 0.19 -0.16 -0.25 0.22 -0.04 0.01 -0.01 + 14 1 -0.08 0.05 -0.00 0.00 0.00 -0.04 0.00 -0.00 0.97 + 28 29 30 + A A A + Frequencies -- 3032.1694 3032.2129 3040.0375 + Red. masses -- 1.0354 1.0354 1.0365 + Frc consts -- 5.6086 5.6087 5.6440 + IR Inten -- 34.5564 34.5761 13.3042 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 2 6 0.02 -0.01 0.01 0.03 -0.01 0.02 -0.03 0.01 -0.01 + 3 1 -0.01 0.00 -0.30 -0.01 0.00 -0.45 0.01 -0.00 0.37 + 4 1 -0.15 -0.16 0.08 -0.24 -0.25 0.13 0.20 0.21 -0.11 + 5 1 -0.06 0.22 0.08 -0.09 0.32 0.12 0.08 -0.28 -0.11 + 6 6 0.02 0.03 -0.02 -0.00 -0.00 0.00 0.02 0.02 -0.01 + 7 1 -0.39 0.10 -0.15 0.03 -0.01 0.01 -0.28 0.07 -0.11 + 8 1 -0.01 -0.01 0.54 0.00 0.00 -0.04 -0.01 -0.01 0.37 + 9 1 0.11 -0.39 -0.15 -0.01 0.02 0.01 0.08 -0.28 -0.11 + 10 6 -0.00 0.01 0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.01 + 11 1 -0.12 -0.12 0.06 0.26 0.26 -0.14 0.20 0.21 -0.11 + 12 1 0.00 -0.01 -0.24 -0.00 0.01 0.48 -0.00 0.01 0.37 + 13 1 0.18 -0.04 0.07 -0.35 0.09 -0.13 -0.28 0.07 -0.11 + 14 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 + 31 32 33 + A A A + Frequencies -- 3094.9129 3094.9488 3103.1464 + Red. masses -- 1.1016 1.1016 1.1034 + Frc consts -- 6.2167 6.2168 6.2600 + IR Inten -- 5.7293 5.6919 0.0057 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 2 6 -0.01 0.01 0.04 -0.02 0.00 0.05 -0.01 -0.05 -0.00 + 3 1 -0.02 0.01 -0.37 -0.02 0.00 -0.47 -0.00 -0.01 0.00 + 4 1 0.12 0.13 -0.05 0.22 0.23 -0.10 0.27 0.27 -0.14 + 5 1 0.07 -0.26 -0.09 0.06 -0.24 -0.08 -0.11 0.37 0.14 + 6 6 -0.02 -0.02 -0.07 0.01 -0.00 0.01 -0.04 0.04 -0.00 + 7 1 0.34 -0.09 0.11 -0.11 0.03 -0.04 0.37 -0.09 0.14 + 8 1 -0.02 -0.02 0.60 0.01 0.00 -0.08 -0.01 0.01 0.00 + 9 1 -0.10 0.35 0.12 -0.00 0.01 0.01 0.10 -0.37 -0.14 + 10 6 0.01 -0.01 0.03 -0.00 0.03 -0.06 0.05 0.01 -0.00 + 11 1 0.06 0.06 -0.02 -0.25 -0.26 0.12 -0.26 -0.28 0.14 + 12 1 0.01 -0.01 -0.22 -0.01 0.03 0.56 0.01 0.00 0.00 + 13 1 -0.19 0.05 -0.06 0.30 -0.07 0.10 -0.37 0.10 -0.14 + 14 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 34 35 36 + A A A + Frequencies -- 3104.6032 3107.5012 3107.5091 + Red. masses -- 1.1004 1.1020 1.1020 + Frc consts -- 6.2490 6.2700 6.2700 + IR Inten -- 108.3789 62.3259 62.3233 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 2 6 0.02 -0.00 -0.05 -0.02 -0.07 -0.00 -0.01 -0.01 0.01 + 3 1 0.02 -0.01 0.42 -0.00 -0.02 0.01 -0.00 -0.00 -0.06 + 4 1 -0.18 -0.18 0.08 0.37 0.36 -0.19 0.10 0.10 -0.05 + 5 1 -0.07 0.24 0.08 -0.16 0.51 0.20 -0.01 0.04 0.02 + 6 6 -0.01 -0.01 -0.05 0.03 -0.04 -0.01 -0.04 0.04 -0.00 + 7 1 0.24 -0.06 0.08 -0.30 0.07 -0.11 0.43 -0.10 0.16 + 8 1 -0.02 -0.02 0.42 0.01 -0.01 0.05 -0.01 0.01 0.04 + 9 1 -0.07 0.24 0.08 -0.09 0.37 0.14 0.10 -0.37 -0.14 + 10 6 -0.01 0.02 -0.05 -0.02 -0.01 0.01 -0.07 -0.02 -0.00 + 11 1 -0.17 -0.18 0.08 0.16 0.17 -0.08 0.33 0.36 -0.18 + 12 1 -0.01 0.02 0.42 -0.00 -0.00 -0.06 -0.02 -0.00 0.02 + 13 1 0.25 -0.06 0.08 0.14 -0.04 0.05 0.50 -0.14 0.19 + 14 1 0.00 0.00 0.21 0.00 0.00 -0.00 0.00 -0.00 -0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 1 and mass 1.00783 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 6 and mass 12.00000 + Atom 11 has atomic number 1 and mass 1.00783 + Atom 12 has atomic number 1 and mass 1.00783 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Molecular mass: 58.07825 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 233.27412 233.27892 402.96036 + X 0.99989 -0.01476 0.00000 + Y 0.01476 0.99989 -0.00000 + Z -0.00000 0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.37130 0.37129 0.21494 + Rotational constants (GHZ): 7.73657 7.73641 4.47871 + Zero-point vibrational energy 347563.8 (Joules/Mol) + 83.06974 (Kcal/Mol) + Warning -- explicit consideration of 6 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 313.81 374.65 375.83 524.24 524.48 + (Kelvin) 621.14 1153.90 1344.13 1344.73 1391.41 + 1412.23 1412.67 1733.94 1734.27 1762.71 + 1981.83 1981.94 2056.38 2056.55 2096.39 + 2177.23 2186.03 2186.15 2212.31 2212.36 + 2221.86 4332.84 4362.62 4362.68 4373.94 + 4452.89 4452.94 4464.74 4466.83 4471.00 + 4471.01 + + Zero-point correction= 0.132380 (Hartree/Particle) + Thermal correction to Energy= 0.138062 + Thermal correction to Enthalpy= 0.139007 + Thermal correction to Gibbs Free Energy= 0.104765 + Sum of electronic and zero-point Energies= -158.326431 + Sum of electronic and thermal Energies= -158.320749 + Sum of electronic and thermal Enthalpies= -158.319804 + Sum of electronic and thermal Free Energies= -158.354046 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 86.636 20.030 72.067 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 38.098 + Rotational 0.889 2.981 24.598 + Vibrational 84.858 14.068 9.370 + Vibration 1 0.646 1.813 1.975 + Vibration 2 0.668 1.745 1.659 + Vibration 3 0.669 1.744 1.654 + Vibration 4 0.738 1.546 1.103 + Vibration 5 0.738 1.545 1.103 + Vibration 6 0.793 1.401 0.853 + Q Log10(Q) Ln(Q) + Total Bot 0.647531D-48 -48.188740 -110.958674 + Total V=0 0.503275D+13 12.701806 29.246988 + Vib (Bot) 0.702164D-60 -60.153562 -138.508694 + Vib (Bot) 1 0.907605D+00 -0.042103 -0.096946 + Vib (Bot) 2 0.745762D+00 -0.127400 -0.293348 + Vib (Bot) 3 0.743132D+00 -0.128934 -0.296881 + Vib (Bot) 4 0.501575D+00 -0.299664 -0.690003 + Vib (Bot) 5 0.501291D+00 -0.299910 -0.690569 + Vib (Bot) 6 0.403061D+00 -0.394629 -0.908668 + Vib (V=0) 0.545737D+01 0.736984 1.696968 + Vib (V=0) 1 0.153622D+01 0.186453 0.429323 + Vib (V=0) 2 0.139787D+01 0.145465 0.334946 + Vib (V=0) 3 0.139568D+01 0.144786 0.333383 + Vib (V=0) 4 0.120822D+01 0.082146 0.189149 + Vib (V=0) 5 0.120802D+01 0.082074 0.188983 + Vib (V=0) 6 0.114223D+01 0.057753 0.132982 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.173970D+08 7.240474 16.671808 + Rotational 0.530088D+05 4.724348 10.878213 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000222657 0.000016710 0.000008004 + 2 6 0.000063447 -0.000010384 -0.000004277 + 3 1 -0.000019690 -0.000015167 0.000000554 + 4 1 0.000009512 0.000035333 -0.000026980 + 5 1 0.000007949 0.000041392 0.000028498 + 6 6 0.000066789 0.000002194 -0.000004098 + 7 1 0.000007303 -0.000044975 0.000017276 + 8 1 -0.000014614 0.000008097 -0.000012274 + 9 1 0.000009830 0.000002631 0.000044813 + 10 6 0.000072471 0.000000220 0.000010430 + 11 1 0.000011053 0.000001551 -0.000053484 + 12 1 -0.000017008 0.000010391 0.000015070 + 13 1 0.000007441 -0.000046949 -0.000022607 + 14 1 0.000018174 -0.000001045 -0.000000926 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000222657 RMS 0.000043866 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000048678 RMS 0.000023294 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00223 0.00307 0.00309 0.03475 0.04277 + Eigenvalues --- 0.04279 0.04710 0.04812 0.04813 0.04821 + Eigenvalues --- 0.04842 0.04842 0.12031 0.12041 0.12392 + Eigenvalues --- 0.12395 0.13009 0.14095 0.14885 0.14889 + Eigenvalues --- 0.15559 0.18824 0.18831 0.28334 0.28350 + Eigenvalues --- 0.30092 0.32763 0.33238 0.33241 0.33361 + Eigenvalues --- 0.33488 0.33649 0.33650 0.34352 0.34353 + Eigenvalues --- 0.34572 + Angle between quadratic step and forces= 58.32 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00036159 RMS(Int)= 0.00000010 + Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.90137 -0.00003 0.00000 -0.00002 -0.00002 2.90136 + R2 2.90137 -0.00003 0.00000 -0.00004 -0.00004 2.90133 + R3 2.90137 -0.00004 0.00000 -0.00006 -0.00006 2.90131 + R4 2.07985 -0.00002 0.00000 -0.00011 -0.00011 2.07974 + R5 2.07520 -0.00002 0.00000 -0.00008 -0.00008 2.07513 + R6 2.07252 -0.00004 0.00000 -0.00011 -0.00011 2.07241 + R7 2.07253 -0.00005 0.00000 -0.00013 -0.00013 2.07240 + R8 2.07253 -0.00005 0.00000 -0.00012 -0.00012 2.07241 + R9 2.07520 -0.00001 0.00000 -0.00007 -0.00007 2.07513 + R10 2.07252 -0.00004 0.00000 -0.00011 -0.00011 2.07241 + R11 2.07253 -0.00005 0.00000 -0.00013 -0.00013 2.07240 + R12 2.07519 -0.00002 0.00000 -0.00007 -0.00007 2.07512 + R13 2.07253 -0.00005 0.00000 -0.00013 -0.00013 2.07240 + A1 1.93950 -0.00002 0.00000 -0.00037 -0.00037 1.93913 + A2 1.93948 -0.00001 0.00000 -0.00030 -0.00030 1.93918 + A3 1.88084 0.00001 0.00000 0.00031 0.00031 1.88114 + A4 1.93946 -0.00001 0.00000 -0.00028 -0.00028 1.93918 + A5 1.88082 0.00001 0.00000 0.00035 0.00035 1.88117 + A6 1.88081 0.00001 0.00000 0.00035 0.00035 1.88116 + A7 1.93439 0.00003 0.00000 0.00013 0.00013 1.93452 + A8 1.94399 -0.00002 0.00000 -0.00011 -0.00011 1.94389 + A9 1.94403 -0.00003 0.00000 -0.00017 -0.00017 1.94386 + A10 1.87836 -0.00000 0.00000 0.00002 0.00002 1.87838 + A11 1.87833 0.00000 0.00000 0.00004 0.00004 1.87837 + A12 1.88185 0.00002 0.00000 0.00009 0.00009 1.88194 + A13 1.94401 -0.00003 0.00000 -0.00012 -0.00012 1.94389 + A14 1.93438 0.00003 0.00000 0.00012 0.00012 1.93450 + A15 1.94402 -0.00003 0.00000 -0.00015 -0.00015 1.94387 + A16 1.87834 0.00000 0.00000 0.00004 0.00004 1.87839 + A17 1.88185 0.00002 0.00000 0.00008 0.00008 1.88193 + A18 1.87835 -0.00000 0.00000 0.00003 0.00003 1.87838 + A19 1.94405 -0.00003 0.00000 -0.00019 -0.00019 1.94386 + A20 1.93433 0.00004 0.00000 0.00018 0.00018 1.93452 + A21 1.94403 -0.00003 0.00000 -0.00018 -0.00018 1.94385 + A22 1.87834 -0.00000 0.00000 0.00005 0.00005 1.87839 + A23 1.88184 0.00003 0.00000 0.00012 0.00012 1.88195 + A24 1.87835 -0.00000 0.00000 0.00004 0.00004 1.87839 + D1 1.08451 -0.00002 0.00000 -0.00043 -0.00043 1.08408 + D2 -3.10792 -0.00001 0.00000 -0.00038 -0.00038 -3.10831 + D3 -1.00623 -0.00002 0.00000 -0.00045 -0.00045 -1.00668 + D4 -1.08482 0.00002 0.00000 0.00042 0.00042 -1.08441 + D5 1.00592 0.00002 0.00000 0.00046 0.00046 1.00639 + D6 3.10762 0.00001 0.00000 0.00039 0.00039 3.10801 + D7 3.14145 -0.00000 0.00000 -0.00003 -0.00003 3.14142 + D8 -1.05099 0.00000 0.00000 0.00002 0.00002 -1.05097 + D9 1.05071 -0.00000 0.00000 -0.00005 -0.00005 1.05065 + D10 3.10812 0.00001 0.00000 -0.00010 -0.00010 3.10802 + D11 -1.08433 0.00002 0.00000 -0.00004 -0.00004 -1.08437 + D12 1.00641 0.00002 0.00000 -0.00002 -0.00002 1.00640 + D13 -1.00572 -0.00002 0.00000 -0.00096 -0.00096 -1.00668 + D14 1.08501 -0.00002 0.00000 -0.00089 -0.00089 1.08412 + D15 -3.10743 -0.00002 0.00000 -0.00087 -0.00087 -3.10830 + D16 1.05117 -0.00000 0.00000 -0.00047 -0.00047 1.05070 + D17 -3.14128 0.00000 0.00000 -0.00041 -0.00041 3.14149 + D18 -1.05053 0.00000 0.00000 -0.00039 -0.00039 -1.05092 + D19 -1.00640 -0.00002 0.00000 -0.00007 -0.00007 -1.00647 + D20 1.08433 -0.00002 0.00000 -0.00001 -0.00001 1.08432 + D21 -3.10812 -0.00001 0.00000 0.00004 0.00004 -3.10809 + D22 3.10743 0.00002 0.00000 0.00083 0.00083 3.10826 + D23 -1.08502 0.00002 0.00000 0.00088 0.00088 -1.08414 + D24 1.00571 0.00003 0.00000 0.00094 0.00094 1.00664 + D25 1.05053 -0.00000 0.00000 0.00035 0.00035 1.05088 + D26 3.14126 -0.00000 0.00000 0.00040 0.00040 -3.14152 + D27 -1.05119 0.00000 0.00000 0.00046 0.00046 -1.05074 + Item Value Threshold Converged? + Maximum Force 0.000049 0.000450 YES + RMS Force 0.000023 0.000300 YES + Maximum Displacement 0.001089 0.001800 YES + RMS Displacement 0.000362 0.001200 YES + Predicted change in Energy=-1.380603D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.5353 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.5353 -DE/DX = 0.0 ! + ! R3 R(1,10) 1.5353 -DE/DX = 0.0 ! + ! R4 R(1,14) 1.1006 -DE/DX = 0.0 ! + ! R5 R(2,3) 1.0982 -DE/DX = 0.0 ! + ! R6 R(2,4) 1.0967 -DE/DX = 0.0 ! + ! R7 R(2,5) 1.0967 -DE/DX = 0.0 ! + ! R8 R(6,7) 1.0967 -DE/DX = 0.0 ! + ! R9 R(6,8) 1.0981 -DE/DX = 0.0 ! + ! R10 R(6,9) 1.0967 -DE/DX = 0.0 ! + ! R11 R(10,11) 1.0967 -DE/DX = 0.0 ! + ! R12 R(10,12) 1.0981 -DE/DX = 0.0 ! + ! R13 R(10,13) 1.0967 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 111.1249 -DE/DX = 0.0 ! + ! A2 A(2,1,10) 111.1239 -DE/DX = 0.0 ! + ! A3 A(2,1,14) 107.7641 -DE/DX = 0.0 ! + ! A4 A(6,1,10) 111.1231 -DE/DX = 0.0 ! + ! A5 A(6,1,14) 107.763 -DE/DX = 0.0 ! + ! A6 A(10,1,14) 107.7623 -DE/DX = 0.0 ! + ! A7 A(1,2,3) 110.8322 -DE/DX = 0.0 ! + ! A8 A(1,2,4) 111.3825 -DE/DX = 0.0 ! + ! A9 A(1,2,5) 111.3846 -DE/DX = 0.0 ! + ! A10 A(3,2,4) 107.6219 -DE/DX = 0.0 ! + ! A11 A(3,2,5) 107.6205 -DE/DX = 0.0 ! + ! A12 A(4,2,5) 107.8218 -DE/DX = 0.0 ! + ! A13 A(1,6,7) 111.3833 -DE/DX = 0.0 ! + ! A14 A(1,6,8) 110.8316 -DE/DX = 0.0 ! + ! A15 A(1,6,9) 111.384 -DE/DX = 0.0 ! + ! A16 A(7,6,8) 107.6211 -DE/DX = 0.0 ! + ! A17 A(7,6,9) 107.8222 -DE/DX = 0.0 ! + ! A18 A(8,6,9) 107.6214 -DE/DX = 0.0 ! + ! A19 A(1,10,11) 111.3859 -DE/DX = 0.0 ! + ! A20 A(1,10,12) 110.829 -DE/DX = 0.0 ! + ! A21 A(1,10,13) 111.3849 -DE/DX = 0.0 ! + ! A22 A(11,10,12) 107.6211 -DE/DX = 0.0 ! + ! A23 A(11,10,13) 107.8212 -DE/DX = 0.0 ! + ! A24 A(12,10,13) 107.6215 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 62.138 -DE/DX = 0.0 ! + ! D2 D(6,1,2,4) -178.0709 -DE/DX = 0.0 ! + ! D3 D(6,1,2,5) -57.6528 -DE/DX = 0.0 ! + ! D4 D(10,1,2,3) -62.1559 -DE/DX = 0.0 ! + ! D5 D(10,1,2,4) 57.6352 -DE/DX = 0.0 ! + ! D6 D(10,1,2,5) 178.0534 -DE/DX = 0.0 ! + ! D7 D(14,1,2,3) 179.9917 -DE/DX = 0.0 ! + ! D8 D(14,1,2,4) -60.2172 -DE/DX = 0.0 ! + ! D9 D(14,1,2,5) 60.201 -DE/DX = 0.0 ! + ! D10 D(2,1,6,7) 178.082 -DE/DX = 0.0 ! + ! D11 D(2,1,6,8) -62.1278 -DE/DX = 0.0 ! + ! D12 D(2,1,6,9) 57.6633 -DE/DX = 0.0 ! + ! D13 D(10,1,6,7) -57.6237 -DE/DX = 0.0 ! + ! D14 D(10,1,6,8) 62.1665 -DE/DX = 0.0 ! + ! D15 D(10,1,6,9) -178.0424 -DE/DX = 0.0 ! + ! D16 D(14,1,6,7) 60.2275 -DE/DX = 0.0 ! + ! D17 D(14,1,6,8) 180.0178 -DE/DX = 0.0 ! + ! D18 D(14,1,6,9) -60.1912 -DE/DX = 0.0 ! + ! D19 D(2,1,10,11) -57.6625 -DE/DX = 0.0 ! + ! D20 D(2,1,10,12) 62.1276 -DE/DX = 0.0 ! + ! D21 D(2,1,10,13) -178.0824 -DE/DX = 0.0 ! + ! D22 D(6,1,10,11) 178.0426 -DE/DX = 0.0 ! + ! D23 D(6,1,10,12) -62.1673 -DE/DX = 0.0 ! + ! D24 D(6,1,10,13) 57.6227 -DE/DX = 0.0 ! + ! D25 D(14,1,10,11) 60.191 -DE/DX = 0.0 ! + ! D26 D(14,1,10,12) -180.0189 -DE/DX = 0.0 ! + ! D27 D(14,1,10,13) -60.2289 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.335838D-01 0.853616D-01 0.284736D+00 + x -0.335838D-01 -0.853616D-01 -0.284736D+00 + y -0.148036D-04 -0.376271D-04 -0.125510D-03 + z -0.108064D-04 -0.274672D-04 -0.916207D-04 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.438689D+02 0.650069D+01 0.723300D+01 + aniso 0.464924D+01 0.688946D+00 0.766556D+00 + xx 0.407694D+02 0.604140D+01 0.672196D+01 + yx -0.356321D-03 -0.528013D-04 -0.587494D-04 + yy 0.454186D+02 0.673034D+01 0.748851D+01 + zx -0.165262D-03 -0.244893D-04 -0.272480D-04 + zy 0.401378D-03 0.594780D-04 0.661782D-04 + zz 0.454186D+02 0.673034D+01 0.748852D+01 + + ---------------------------------------------------------------------- + + Dipole orientation: + 6 -0.00059236 1.27572457 -0.04510530 + 6 0.00040715 -1.48766413 -0.92921154 + 1 -0.00049290 -1.59956036 -3.00139621 + 1 1.67605619 -2.49867705 -0.24700771 + 1 -1.67356784 -2.50044586 -0.24550349 + 6 -2.39435756 2.65585093 -0.93002954 + 1 -2.43383424 4.61279857 -0.24873082 + 1 -2.49156097 2.71000854 -3.00224149 + 1 -4.10767563 1.71137385 -0.24603548 + 6 2.39135899 2.65801713 -0.93154992 + 1 4.10601360 1.71512876 -0.24867649 + 1 2.48712774 2.71219213 -3.00382444 + 1 2.42953092 4.61501909 -0.25032858 + 1 0.00008135 1.27655245 2.03474823 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.335838D-01 0.853616D-01 0.284736D+00 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.335838D-01 0.853616D-01 0.284736D+00 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.438689D+02 0.650069D+01 0.723300D+01 + aniso 0.464924D+01 0.688946D+00 0.766556D+00 + xx 0.454186D+02 0.673034D+01 0.748852D+01 + yx 0.400912D-03 0.594091D-04 0.661015D-04 + yy 0.454186D+02 0.673034D+01 0.748851D+01 + zx -0.133018D-02 -0.197112D-03 -0.219317D-03 + zy -0.169376D-02 -0.250989D-03 -0.279263D-03 + zz 0.407694D+02 0.604140D+01 0.672196D+01 + + ---------------------------------------------------------------------- + 1\1\GINC-SHAS0451\Freq\RB3LYP\6-31G(d)\C4H10\YANFEI@COLOSTATE.EDU\03-J + un-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 + G(d) Freq\\step 2 (attempt 1) cycle 1\\0,1\C,0.0235711251,0.6750948972 + ,-0.0000082095\C,0.492064554,-0.7870211516,0.0000266641\H,1.5886435568 + 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.00045828,-0.00031107,-0.01726023,-0.00082013,-0.00132434,0.00068639,0 + .00045611,0.00030954,-0.00127776,-0.00108359,-0.00306802,-0.00005975,0 + .00038439,0.00077209,0.00001161,0.05795679,0.00000018,0.00000025,-0.04 + 904338,-0.00000007,0.00000044,-0.00005547,0.00000005,0.00000016,0.0006 + 8803,-0.00043102,-0.00021109,0.00010626,0.00043199,0.00020915,0.000106 + 98,0.02989429,0.00132334,-0.00235024,-0.00075717,-0.00026773,0.0010833 + 4,0.00221373,0.00306852,-0.00462541,-0.00032624,-0.00081668,0.00101105 + ,-0.02989498,-0.00132244,-0.00235012,0.00032445,0.00081679,0.00100997, + -0.00221390,-0.00306895,-0.00462536,0.00075738,0.00026793,0.00108357,0 + .00000131,0.00000031,0.05796079\\0.00022266,-0.00001671,-0.00000800,-0 + .00006345,0.00001038,0.00000428,0.00001969,0.00001517,-0.00000055,-0.0 + 0000951,-0.00003533,0.00002698,-0.00000795,-0.00004139,-0.00002850,-0. + 00006679,-0.00000219,0.00000410,-0.00000730,0.00004497,-0.00001728,0.0 + 0001461,-0.00000810,0.00001227,-0.00000983,-0.00000263,-0.00004481,-0. + 00007247,-0.00000022,-0.00001043,-0.00001105,-0.00000155,0.00005348,0. + 00001701,-0.00001039,-0.00001507,-0.00000744,0.00004695,0.00002261,-0. + 00001817,0.00000104,0.00000093\\\@ + + + WE HAVE LEARNED THAT NOTHING IS SIMPLE AND + RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; + THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; + THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES + AND THE PROFOUNDER THE SURROUNDING DARKNESS. + -- ALDOUS HUXLEY + Job cpu time: 0 days 0 hours 4 minutes 39.8 seconds. + Elapsed time: 0 days 0 hours 0 minutes 12.5 seconds. + File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16 + Normal termination of Gaussian 16 at Mon Jun 3 14:28:14 2019. diff --git a/goodvibes/examples/media_conc/Benzene.log b/goodvibes/examples/media_conc/Benzene.log new file mode 100755 index 0000000..180636d --- /dev/null +++ b/goodvibes/examples/media_conc/Benzene.log @@ -0,0 +1,2381 @@ +Job Start Time: Fri Jan 4 17:32:19 MST 2019 +SLURM Job ID: 1600975 +SLURM Job Name: benzene_Monomer + Entering Gaussian System, Link 0=/projects/jvalegre@colostate.edu/g16/g16 + Initial command: + /projects/jvalegre@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/jvalegre@colostate.edu/1600975/Gau-103727.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/1600975/" + Entering Link 1 = /projects/jvalegre@colostate.edu/g16/l1.exe PID= 103729. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 4-Jan-2019 + ****************************************** + %chk=Inaawsadcnloang.chk + %mem=96GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ---------------------------------------------------------------------- + # opt=maxcycles=200 freq=noraman m062x geom=connectivity def2tzvpp emp + iricaldispersion=gd3 + ---------------------------------------------------------------------- + 1/6=200,18=20,19=15,26=3,38=1,57=2/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ------- + Benzene + ------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -1.20844 -2.2969 0. + C 0.18672 -2.2969 0. + C 0.88425 -1.08915 0. + C 0.1866 0.11936 -0.0012 + C -1.20822 0.11928 -0.00168 + C -1.90583 -1.08892 -0.00068 + H -1.7582 -3.24922 0.00045 + H 0.73622 -3.24941 0.00132 + H 1.98393 -1.08907 0.00063 + H 0.7368 1.0715 -0.00126 + H -1.75835 1.07156 -0.00263 + H -3.00543 -1.08874 -0.00086 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! + ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! + ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! + ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! + ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! + ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! + ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! + ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! + ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! + ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! + ! R11 R(5,11) 1.0998 estimate D2E/DX2 ! + ! R12 R(6,12) 1.0996 estimate D2E/DX2 ! + ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! + ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! + ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! + ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! + ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! + ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! + ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! + ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! + ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! + ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! + ! A11 A(3,4,10) 119.9811 estimate D2E/DX2 ! + ! A12 A(5,4,10) 120.0249 estimate D2E/DX2 ! + ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! + ! A14 A(4,5,11) 120.0113 estimate D2E/DX2 ! + ! A15 A(6,5,11) 119.984 estimate D2E/DX2 ! + ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! + ! A17 A(1,6,12) 120.008 estimate D2E/DX2 ! + ! A18 A(5,6,12) 119.992 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! + ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! + ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! + ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! + ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! + ! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! + ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! + ! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! + ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! + ! D10 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! + ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! + ! D12 D(8,2,3,9) 0.041 estimate D2E/DX2 ! + ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! + ! D14 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! + ! D15 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! + ! D16 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! + ! D17 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! + ! D18 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! + ! D19 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! + ! D20 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! + ! D21 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! + ! D22 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! + ! D23 D(11,5,6,1) 179.975 estimate D2E/DX2 ! + ! D24 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 100 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.208444 -2.296900 0.000000 + 2 6 0 0.186716 -2.296900 0.000000 + 3 6 0 0.884254 -1.089149 0.000000 + 4 6 0 0.186600 0.119360 -0.001199 + 5 6 0 -1.208225 0.119282 -0.001678 + 6 6 0 -1.905826 -1.088924 -0.000682 + 7 1 0 -1.758203 -3.249217 0.000450 + 8 1 0 0.736224 -3.249413 0.001315 + 9 1 0 1.983934 -1.089069 0.000634 + 10 1 0 0.736800 1.071503 -0.001258 + 11 1 0 -1.758347 1.071563 -0.002631 + 12 1 0 -3.005430 -1.088741 -0.000862 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.395160 0.000000 + 3 C 2.416205 1.394712 0.000000 + 4 C 2.790065 2.416260 1.395427 0.000000 + 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 + 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 + 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 + 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 + 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 + 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 + 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 + 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.165331 0.000000 + 8 H 3.412938 2.494427 0.000000 + 9 H 3.889760 4.320860 2.494768 0.000000 + 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 + 11 H 2.165516 4.320781 4.989362 4.321228 2.495147 + 12 H 1.099604 2.494641 4.320704 4.989364 4.320988 + 11 12 + 11 H 0.000000 + 12 H 2.494420 0.000000 + Stoichiometry C6H6 + Framework group C1[X(C6H6)] + Deg. of freedom 30 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.176717 -1.383752 0.000005 + 2 6 0 1.110106 -0.844719 -0.000364 + 3 6 0 1.286853 0.538749 0.000194 + 4 6 0 0.176454 1.383870 -0.000075 + 5 6 0 -1.110031 0.844894 -0.000185 + 6 6 0 -1.286660 -0.539018 0.000252 + 7 1 0 -0.315850 -2.474525 0.000015 + 8 1 0 1.984957 -1.510960 0.000218 + 9 1 0 2.301110 0.963694 0.000537 + 10 1 0 0.316060 2.474652 0.000306 + 11 1 0 -1.985358 1.510684 -0.000405 + 12 1 0 -2.300948 -0.963691 0.000364 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.6865650 5.6862640 2.8432074 + Standard basis: def2TZVPP (5D, 7F) + There are 306 symmetry adapted cartesian basis functions of A symmetry. + There are 270 symmetry adapted basis functions of A symmetry. + 270 basis functions, 408 primitive gaussians, 306 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 203.0307491037 Hartrees. + NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 203.0306194187 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12156. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 270 RedAO= T EigKep= 1.07D-05 NBF= 270 + NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 + ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Keep R1 ints in memory in canonical form, NReq=696554761. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RM062X) = -232.225733498 A.U. after 11 cycles + NFock= 11 Conv=0.25D-08 -V/T= 2.0062 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.54624 -10.54590 -10.54589 -10.54510 -10.54510 + Alpha occ. eigenvalues -- -10.54472 -0.95805 -0.84098 -0.84094 -0.68327 + Alpha occ. eigenvalues -- -0.68322 -0.59673 -0.52923 -0.51273 -0.48595 + Alpha occ. eigenvalues -- -0.48594 -0.43963 -0.40140 -0.40132 -0.30881 + Alpha occ. eigenvalues -- -0.30877 + Alpha virt. eigenvalues -- 0.02111 0.02116 0.07937 0.11161 0.11161 + Alpha virt. eigenvalues -- 0.13712 0.13713 0.15275 0.17914 0.18951 + Alpha virt. eigenvalues -- 0.24108 0.24360 0.24645 0.24647 0.26199 + Alpha virt. eigenvalues -- 0.26200 0.28317 0.28318 0.30438 0.30444 + Alpha virt. eigenvalues -- 0.36166 0.36565 0.36566 0.39395 0.39398 + Alpha virt. eigenvalues -- 0.40797 0.44488 0.44534 0.44535 0.45690 + Alpha virt. eigenvalues -- 0.46747 0.46749 0.48447 0.49112 0.52067 + Alpha virt. eigenvalues -- 0.53056 0.53062 0.54233 0.54240 0.66973 + Alpha virt. eigenvalues -- 0.66976 0.69172 0.70974 0.70975 0.71980 + Alpha virt. eigenvalues -- 0.73245 0.78095 0.78096 0.79991 0.79993 + Alpha virt. eigenvalues -- 0.83914 0.85007 0.91073 0.92893 0.96279 + Alpha virt. eigenvalues -- 0.98714 0.98718 1.02019 1.02055 1.02058 + Alpha virt. eigenvalues -- 1.03519 1.03519 1.11289 1.11294 1.11584 + Alpha virt. eigenvalues -- 1.11586 1.20959 1.21168 1.21171 1.22397 + Alpha virt. eigenvalues -- 1.22401 1.24874 1.27978 1.31449 1.31452 + Alpha virt. eigenvalues -- 1.31561 1.31563 1.36701 1.36703 1.39161 + Alpha virt. eigenvalues -- 1.39165 1.39559 1.47598 1.49545 1.49549 + Alpha virt. eigenvalues -- 1.49561 1.52283 1.56194 1.56197 1.59917 + Alpha virt. eigenvalues -- 1.61172 1.64348 1.64353 1.71250 1.71251 + Alpha virt. eigenvalues -- 1.79423 1.79427 1.81586 1.81592 1.90344 + Alpha virt. eigenvalues -- 1.93421 1.94804 1.94815 1.96757 1.97318 + Alpha virt. eigenvalues -- 2.04853 2.04863 2.11954 2.28908 2.30365 + Alpha virt. eigenvalues -- 2.30367 2.32194 2.38328 2.38339 2.38835 + Alpha virt. eigenvalues -- 2.38840 2.51649 2.55015 2.61709 2.64035 + Alpha virt. eigenvalues -- 2.64038 2.69119 2.71248 2.71249 2.74913 + Alpha virt. eigenvalues -- 2.76922 2.76923 2.81084 2.81090 2.81691 + Alpha virt. eigenvalues -- 2.81699 2.91232 2.93330 2.93332 2.97906 + Alpha virt. eigenvalues -- 3.02955 3.02959 3.03100 3.04249 3.04254 + Alpha virt. eigenvalues -- 3.06528 3.06534 3.06669 3.11567 3.11579 + Alpha virt. eigenvalues -- 3.13399 3.13522 3.13528 3.16810 3.16811 + Alpha virt. eigenvalues -- 3.24293 3.28452 3.28457 3.28783 3.28784 + Alpha virt. eigenvalues -- 3.30901 3.32712 3.34189 3.37586 3.37592 + Alpha virt. eigenvalues -- 3.38273 3.39719 3.39725 3.46197 3.46208 + Alpha virt. eigenvalues -- 3.51985 3.51989 3.52722 3.54909 3.57461 + Alpha virt. eigenvalues -- 3.67302 3.68603 3.71303 3.72096 3.72102 + Alpha virt. eigenvalues -- 3.72551 3.72555 3.74663 3.76709 3.76860 + Alpha virt. eigenvalues -- 3.77517 3.77520 3.82042 3.82055 3.84471 + Alpha virt. eigenvalues -- 3.84472 3.92849 3.92854 4.00774 4.02602 + Alpha virt. eigenvalues -- 4.02607 4.07851 4.10588 4.10597 4.13275 + Alpha virt. eigenvalues -- 4.15025 4.17372 4.17395 4.21150 4.21164 + Alpha virt. eigenvalues -- 4.23066 4.24033 4.24037 4.24900 4.24916 + Alpha virt. eigenvalues -- 4.39687 4.39691 4.49844 4.52940 4.55349 + Alpha virt. eigenvalues -- 4.55351 4.58960 4.59044 4.59059 4.64560 + Alpha virt. eigenvalues -- 4.67817 4.67821 4.69859 4.69882 4.72065 + Alpha virt. eigenvalues -- 4.78738 4.90982 4.90987 4.96664 5.03558 + Alpha virt. eigenvalues -- 5.03563 5.10462 5.10463 5.14087 5.24868 + Alpha virt. eigenvalues -- 5.24871 5.34271 5.38709 5.43291 5.43302 + Alpha virt. eigenvalues -- 5.51131 5.66355 5.66362 5.69559 6.01994 + Alpha virt. eigenvalues -- 6.02001 6.11223 6.62217 22.47576 23.20013 + Alpha virt. eigenvalues -- 23.20046 23.28667 23.28707 24.09294 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.851778 0.531530 -0.054418 -0.041068 -0.054417 0.531955 + 2 C 0.531530 4.851600 0.531992 -0.054437 -0.041075 -0.054431 + 3 C -0.054418 0.531992 4.851687 0.531506 -0.054414 -0.041066 + 4 C -0.041068 -0.054437 0.531506 4.851779 0.532033 -0.054441 + 5 C -0.054417 -0.041075 -0.054414 0.532033 4.851607 0.531531 + 6 C 0.531955 -0.054431 -0.041066 -0.054441 0.531531 4.851638 + 7 H 0.404271 -0.023135 0.002403 0.000582 0.002412 -0.023113 + 8 H -0.023151 0.404273 -0.023090 0.002413 0.000582 0.002406 + 9 H 0.002413 -0.023093 0.404261 -0.023135 0.002400 0.000583 + 10 H 0.000582 0.002404 -0.023163 0.404240 -0.023075 0.002411 + 11 H 0.002403 0.000583 0.002411 -0.023079 0.404235 -0.023141 + 12 H -0.023106 0.002411 0.000582 0.002405 -0.023142 0.404291 + 7 8 9 10 11 12 + 1 C 0.404271 -0.023151 0.002413 0.000582 0.002403 -0.023106 + 2 C -0.023135 0.404273 -0.023093 0.002404 0.000583 0.002411 + 3 C 0.002403 -0.023090 0.404261 -0.023163 0.002411 0.000582 + 4 C 0.000582 0.002413 -0.023135 0.404240 -0.023079 0.002405 + 5 C 0.002412 0.000582 0.002400 -0.023075 0.404235 -0.023142 + 6 C -0.023113 0.002406 0.000583 0.002411 -0.023141 0.404291 + 7 H 0.513545 -0.002550 -0.000314 0.000081 -0.000315 -0.002556 + 8 H -0.002550 0.513549 -0.002564 -0.000315 0.000081 -0.000315 + 9 H -0.000314 -0.002564 0.513513 -0.002540 -0.000314 0.000081 + 10 H 0.000081 -0.000315 -0.002540 0.513534 -0.002560 -0.000314 + 11 H -0.000315 0.000081 -0.000314 -0.002560 0.513545 -0.002553 + 12 H -0.002556 -0.000315 0.000081 -0.000314 -0.002553 0.513533 + Mulliken charges: + 1 + 1 C -0.128771 + 2 C -0.128623 + 3 C -0.128691 + 4 C -0.128797 + 5 C -0.128677 + 6 C -0.128623 + 7 H 0.128689 + 8 H 0.128681 + 9 H 0.128712 + 10 H 0.128715 + 11 H 0.128704 + 12 H 0.128682 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.000083 + 2 C 0.000058 + 3 C 0.000021 + 4 C -0.000082 + 5 C 0.000027 + 6 C 0.000059 + Electronic spatial extent (au): = 460.7626 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= -0.0002 Z= 0.0008 Tot= 0.0008 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -31.8719 YY= -31.8724 ZZ= -40.1379 + XY= 0.0010 XZ= 0.0018 YZ= -0.0001 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.7554 YY= 2.7550 ZZ= -5.5105 + XY= 0.0010 XZ= 0.0018 YZ= -0.0001 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0050 YYY= -0.0035 ZZZ= 0.0012 XYY= 0.0052 + XXY= 0.0023 XXZ= 0.0042 XZZ= -0.0002 YZZ= -0.0013 + YYZ= 0.0031 XYZ= 0.0018 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -274.2580 YYYY= -274.2461 ZZZZ= -47.7036 XXXY= 0.0040 + XXXZ= 0.0107 YYYX= 0.0068 YYYZ= 0.0031 ZZZX= 0.0023 + ZZZY= -0.0001 XXYY= -91.4191 XXZZ= -64.6598 YYZZ= -64.6578 + XXYZ= -0.0036 YYXZ= 0.0055 ZZXY= 0.0002 + N-N= 2.030306194187D+02 E-N=-9.440400148348D+02 KE= 2.308001411705D+02 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12156. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.002447816 -0.004391869 -0.000019129 + 2 6 0.002434703 -0.004531121 0.000129415 + 3 6 0.004971612 0.000327067 -0.000056341 + 4 6 0.002760763 0.004144522 0.000038453 + 5 6 -0.002676402 0.004406661 0.000017160 + 6 6 -0.005014636 0.000116481 -0.000058823 + 7 1 0.005892585 0.010193816 0.000000442 + 8 1 -0.005876901 0.010224238 -0.000051367 + 9 1 -0.011811134 -0.000005965 -0.000008443 + 10 1 -0.005946120 -0.010216281 -0.000016992 + 11 1 0.005952830 -0.010259025 0.000017825 + 12 1 0.011760516 -0.000008525 0.000007800 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011811134 RMS 0.005241574 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.011861009 RMS 0.004533754 + Search for a local minimum. + Step number 1 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 + Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 + Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 + Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 + RFO step: Lambda=-3.04318235D-03 EMin= 2.15189824D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.01707629 RMS(Int)= 0.00000372 + Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000011 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63647 -0.00678 0.00000 -0.01450 -0.01450 2.62197 + R2 2.63584 -0.00667 0.00000 -0.01424 -0.01424 2.62160 + R3 2.07796 -0.01177 0.00000 -0.03460 -0.03460 2.04336 + R4 2.63562 -0.00662 0.00000 -0.01415 -0.01415 2.62147 + R5 2.07805 -0.01179 0.00000 -0.03466 -0.03466 2.04339 + R6 2.63697 -0.00698 0.00000 -0.01496 -0.01496 2.62201 + R7 2.07809 -0.01181 0.00000 -0.03472 -0.03472 2.04338 + R8 2.63584 -0.00668 0.00000 -0.01429 -0.01429 2.62154 + R9 2.07809 -0.01182 0.00000 -0.03474 -0.03474 2.04335 + R10 2.63643 -0.00680 0.00000 -0.01454 -0.01454 2.62188 + R11 2.07825 -0.01186 0.00000 -0.03487 -0.03487 2.04337 + R12 2.07795 -0.01176 0.00000 -0.03456 -0.03456 2.04339 + A1 2.09437 -0.00001 0.00000 0.00002 0.00002 2.09439 + A2 2.09435 -0.00000 0.00000 -0.00005 -0.00005 2.09429 + A3 2.09447 0.00001 0.00000 0.00003 0.00003 2.09450 + A4 2.09455 -0.00004 0.00000 -0.00014 -0.00014 2.09440 + A5 2.09406 0.00004 0.00000 0.00019 0.00019 2.09425 + A6 2.09458 -0.00000 0.00000 -0.00004 -0.00004 2.09453 + A7 2.09429 0.00003 0.00000 0.00010 0.00010 2.09439 + A8 2.09462 -0.00002 0.00000 -0.00008 -0.00008 2.09453 + A9 2.09427 -0.00001 0.00000 -0.00002 -0.00002 2.09426 + A10 2.09429 0.00003 0.00000 0.00010 0.00010 2.09439 + A11 2.09407 0.00002 0.00000 0.00018 0.00018 2.09425 + A12 2.09483 -0.00005 0.00000 -0.00028 -0.00028 2.09455 + A13 2.09448 -0.00001 0.00000 -0.00007 -0.00007 2.09441 + A14 2.09459 -0.00002 0.00000 -0.00011 -0.00011 2.09448 + A15 2.09411 0.00003 0.00000 0.00018 0.00018 2.09430 + A16 2.09440 -0.00001 0.00000 -0.00000 -0.00001 2.09439 + A17 2.09453 -0.00000 0.00000 -0.00004 -0.00004 2.09450 + A18 2.09426 0.00001 0.00000 0.00004 0.00004 2.09430 + D1 0.00056 -0.00002 0.00000 -0.00064 -0.00064 -0.00008 + D2 3.14078 0.00002 0.00000 0.00083 0.00083 -3.14158 + D3 -3.14112 -0.00001 0.00000 -0.00061 -0.00061 3.14146 + D4 -0.00091 0.00002 0.00000 0.00086 0.00086 -0.00005 + D5 0.00026 -0.00001 0.00000 -0.00032 -0.00032 -0.00006 + D6 3.14140 0.00001 0.00000 0.00025 0.00025 -3.14153 + D7 -3.14124 -0.00001 0.00000 -0.00035 -0.00035 -3.14159 + D8 -0.00010 0.00001 0.00000 0.00022 0.00022 0.00012 + D9 -0.00099 0.00003 0.00000 0.00114 0.00114 0.00014 + D10 3.14093 0.00002 0.00000 0.00076 0.00076 -3.14150 + D11 -3.14120 -0.00001 0.00000 -0.00033 -0.00033 -3.14153 + D12 0.00072 -0.00002 0.00000 -0.00071 -0.00071 0.00001 + D13 0.00060 -0.00002 0.00000 -0.00068 -0.00068 -0.00008 + D14 -3.14153 -0.00000 0.00000 -0.00016 -0.00016 3.14150 + D15 -3.14132 -0.00001 0.00000 -0.00030 -0.00030 3.14157 + D16 -0.00026 0.00001 0.00000 0.00022 0.00022 -0.00004 + D17 0.00023 -0.00001 0.00000 -0.00028 -0.00028 -0.00005 + D18 -3.14158 0.00000 0.00000 0.00010 0.00010 -3.14149 + D19 -3.14083 -0.00002 0.00000 -0.00080 -0.00080 3.14155 + D20 0.00054 -0.00001 0.00000 -0.00042 -0.00042 0.00012 + D21 -0.00066 0.00002 0.00000 0.00078 0.00078 0.00012 + D22 3.14138 0.00001 0.00000 0.00021 0.00021 -3.14159 + D23 3.14116 0.00001 0.00000 0.00040 0.00040 3.14155 + D24 0.00001 -0.00000 0.00000 -0.00017 -0.00017 -0.00016 + Item Value Threshold Converged? + Maximum Force 0.011861 0.000450 NO + RMS Force 0.004534 0.000300 NO + Maximum Displacement 0.049291 0.001800 NO + RMS Displacement 0.017076 0.001200 NO + Predicted change in Energy=-1.534497D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.204614 -2.290315 0.000064 + 2 6 0 0.182871 -2.290374 0.000547 + 3 6 0 0.876541 -1.089038 -0.000086 + 4 6 0 0.182844 0.112613 -0.001029 + 5 6 0 -1.204417 0.112671 -0.001436 + 6 6 0 -1.898201 -1.088852 -0.000962 + 7 1 0 -1.745210 -3.226780 0.000432 + 8 1 0 0.723352 -3.226921 0.001338 + 9 1 0 1.957851 -1.088940 0.000207 + 10 1 0 0.723671 1.048937 -0.001434 + 11 1 0 -1.745112 1.049086 -0.002271 + 12 1 0 -2.979518 -1.088690 -0.001282 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.387485 0.000000 + 3 C 2.402972 1.387223 0.000000 + 4 C 2.774726 2.402987 1.387509 0.000000 + 5 C 2.402986 2.774743 2.403017 1.387261 0.000000 + 6 C 1.387292 2.403023 2.774743 2.402971 1.387442 + 7 H 1.081301 2.143444 3.382828 3.856026 3.382956 + 8 H 2.143428 1.081314 2.143365 3.382993 3.856057 + 9 H 3.382970 2.143361 1.081309 2.143450 3.382869 + 10 H 3.856020 3.382819 2.143433 1.081294 2.143389 + 11 H 3.382860 3.856050 3.382994 2.143362 1.081307 + 12 H 2.143406 3.383009 3.856059 3.382848 2.143420 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.143396 0.000000 + 8 H 3.382881 2.468562 0.000000 + 9 H 3.856052 4.275864 2.468796 0.000000 + 10 H 3.382951 4.937320 4.275859 2.468545 0.000000 + 11 H 2.143412 4.275867 4.937364 4.275874 2.468784 + 12 H 1.081316 2.468795 4.275895 4.937368 4.275869 + 11 12 + 11 H 0.000000 + 12 H 2.468571 0.000000 + Stoichiometry C6H6 + Framework group C1[X(C6H6)] + Deg. of freedom 30 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.177065 -1.376018 0.000002 + 2 6 0 1.280260 -0.534544 0.000044 + 3 6 0 1.103161 0.841328 -0.000041 + 4 6 0 -0.177193 1.376000 0.000006 + 5 6 0 -1.280208 0.534662 0.000040 + 6 6 0 -1.103087 -0.841428 -0.000035 + 7 1 0 0.315223 -2.448456 -0.000058 + 8 1 0 2.278007 -0.951366 0.000064 + 9 1 0 1.962826 1.497228 -0.000092 + 10 1 0 -0.315081 2.448467 0.000028 + 11 1 0 -2.278046 0.951249 -0.000024 + 12 1 0 -1.962916 -1.497125 -0.000011 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.7614806 5.7612481 2.8806822 + Standard basis: def2TZVPP (5D, 7F) + There are 306 symmetry adapted cartesian basis functions of A symmetry. + There are 270 symmetry adapted basis functions of A symmetry. + 270 basis functions, 408 primitive gaussians, 306 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 204.4984676813 Hartrees. + NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 204.4983406691 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 270 RedAO= T EigKep= 9.86D-06 NBF= 270 + NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 + Initial guess from the checkpoint file: "Inaawsadcnloang.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.991885 -0.000000 0.000000 -0.127141 Ang= 14.61 deg. + ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Keep R1 ints in memory in canonical form, NReq=696554761. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RM062X) = -232.227189623 A.U. after 9 cycles + NFock= 9 Conv=0.99D-08 -V/T= 2.0050 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000281486 -0.000633188 -0.000001836 + 2 6 0.000273661 -0.000667899 -0.000009554 + 3 6 0.000710420 0.000114702 0.000009765 + 4 6 0.000448767 0.000534291 0.000000166 + 5 6 -0.000440591 0.000571177 -0.000013347 + 6 6 -0.000713821 0.000072497 0.000011288 + 7 1 -0.000210011 -0.000341799 0.000003641 + 8 1 0.000206785 -0.000335660 -0.000000178 + 9 1 0.000396461 -0.000009823 0.000001476 + 10 1 0.000195635 0.000355209 -0.000002364 + 11 1 -0.000194368 0.000348197 0.000005102 + 12 1 -0.000391452 -0.000007706 -0.000004159 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000713821 RMS 0.000332999 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001167724 RMS 0.000391260 + Search for a local minimum. + Step number 2 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -1.46D-03 DEPred=-1.53D-03 R= 9.49D-01 + TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 5.0454D-01 2.7630D-01 + Trust test= 9.49D-01 RLast= 9.21D-02 DXMaxT set to 3.00D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 + Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.22000 0.22000 0.22000 0.33710 0.33717 + Eigenvalues --- 0.33719 0.33723 0.33726 0.33901 0.42067 + Eigenvalues --- 0.42084 0.46438 0.46460 0.46467 0.49341 + RFO step: Lambda=-7.29416811D-06 EMin= 2.15189947D-02 + Quartic linear search produced a step of -0.05313. + Iteration 1 RMS(Cart)= 0.00126886 RMS(Int)= 0.00000004 + Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62197 0.00106 0.00077 0.00133 0.00210 2.62407 + R2 2.62160 0.00113 0.00076 0.00149 0.00225 2.62385 + R3 2.04336 0.00040 0.00184 -0.00090 0.00094 2.04430 + R4 2.62147 0.00116 0.00075 0.00154 0.00229 2.62376 + R5 2.04339 0.00039 0.00184 -0.00092 0.00092 2.04431 + R6 2.62201 0.00104 0.00080 0.00125 0.00205 2.62406 + R7 2.04338 0.00040 0.00184 -0.00092 0.00093 2.04431 + R8 2.62154 0.00117 0.00076 0.00155 0.00231 2.62386 + R9 2.04335 0.00041 0.00185 -0.00089 0.00095 2.04430 + R10 2.62188 0.00106 0.00077 0.00132 0.00209 2.62398 + R11 2.04337 0.00040 0.00185 -0.00092 0.00093 2.04431 + R12 2.04339 0.00039 0.00184 -0.00092 0.00091 2.04431 + A1 2.09439 0.00001 -0.00000 0.00002 0.00002 2.09441 + A2 2.09429 0.00001 0.00000 0.00005 0.00005 2.09435 + A3 2.09450 -0.00001 -0.00000 -0.00007 -0.00008 2.09443 + A4 2.09440 0.00000 0.00001 -0.00001 0.00000 2.09440 + A5 2.09425 0.00001 -0.00001 0.00008 0.00007 2.09432 + A6 2.09453 -0.00001 0.00000 -0.00008 -0.00007 2.09446 + A7 2.09439 -0.00001 -0.00001 -0.00002 -0.00002 2.09437 + A8 2.09453 -0.00001 0.00000 -0.00005 -0.00004 2.09449 + A9 2.09426 0.00001 0.00000 0.00007 0.00007 2.09433 + A10 2.09439 0.00000 -0.00001 0.00003 0.00002 2.09441 + A11 2.09425 0.00001 -0.00001 0.00005 0.00004 2.09429 + A12 2.09455 -0.00001 0.00002 -0.00008 -0.00007 2.09448 + A13 2.09441 -0.00000 0.00000 -0.00001 -0.00000 2.09440 + A14 2.09448 -0.00001 0.00001 -0.00004 -0.00003 2.09445 + A15 2.09430 0.00001 -0.00001 0.00004 0.00003 2.09433 + A16 2.09439 -0.00000 0.00000 -0.00002 -0.00002 2.09437 + A17 2.09450 -0.00001 0.00000 -0.00004 -0.00004 2.09446 + A18 2.09430 0.00001 -0.00000 0.00006 0.00006 2.09436 + D1 -0.00008 0.00000 0.00003 0.00004 0.00007 -0.00000 + D2 -3.14158 -0.00000 -0.00004 0.00006 0.00002 -3.14157 + D3 3.14146 0.00000 0.00003 0.00009 0.00012 3.14158 + D4 -0.00005 0.00000 -0.00005 0.00011 0.00007 0.00002 + D5 -0.00006 0.00000 0.00002 0.00004 0.00005 -0.00000 + D6 -3.14153 -0.00000 -0.00001 -0.00004 -0.00005 -3.14158 + D7 -3.14159 0.00000 0.00002 -0.00002 0.00000 -3.14159 + D8 0.00012 -0.00000 -0.00001 -0.00009 -0.00010 0.00002 + D9 0.00014 -0.00000 -0.00006 -0.00008 -0.00014 0.00001 + D10 -3.14150 -0.00000 -0.00004 -0.00002 -0.00006 -3.14157 + D11 -3.14153 -0.00000 0.00002 -0.00010 -0.00008 3.14157 + D12 0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00000 + D13 -0.00008 0.00000 0.00004 0.00004 0.00008 -0.00000 + D14 3.14150 0.00000 0.00001 0.00009 0.00010 -3.14159 + D15 3.14157 0.00000 0.00002 -0.00001 0.00000 3.14157 + D16 -0.00004 0.00000 -0.00001 0.00004 0.00003 -0.00001 + D17 -0.00005 0.00000 0.00001 0.00003 0.00005 -0.00000 + D18 -3.14149 -0.00000 -0.00001 -0.00011 -0.00011 3.14159 + D19 3.14155 0.00000 0.00004 -0.00002 0.00003 3.14158 + D20 0.00012 -0.00000 0.00002 -0.00016 -0.00014 -0.00001 + D21 0.00012 -0.00000 -0.00004 -0.00007 -0.00011 0.00001 + D22 -3.14159 -0.00000 -0.00001 0.00000 -0.00001 3.14159 + D23 3.14155 0.00000 -0.00002 0.00007 0.00005 -3.14158 + D24 -0.00016 0.00000 0.00001 0.00014 0.00015 -0.00001 + Item Value Threshold Converged? + Maximum Force 0.001168 0.000450 NO + RMS Force 0.000391 0.000300 NO + Maximum Displacement 0.003146 0.001800 NO + RMS Displacement 0.001269 0.001200 NO + Predicted change in Energy=-8.520500D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.205173 -2.291311 0.000059 + 2 6 0 0.183425 -2.291382 0.000510 + 3 6 0 0.877715 -1.089003 -0.000042 + 4 6 0 0.183459 0.113577 -0.001037 + 5 6 0 -1.205026 0.113647 -0.001484 + 6 6 0 -1.899373 -1.088829 -0.000940 + 7 1 0 -1.746075 -3.228175 0.000480 + 8 1 0 0.724208 -3.228318 0.001266 + 9 1 0 1.959516 -1.088965 0.000284 + 10 1 0 0.724486 1.050368 -0.001472 + 11 1 0 -1.745930 1.050513 -0.002254 + 12 1 0 -2.981173 -1.088725 -0.001281 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.388599 0.000000 + 3 C 2.404989 1.388436 0.000000 + 4 C 2.777010 2.404959 1.388593 0.000000 + 5 C 2.404959 2.777043 2.405033 1.388485 0.000000 + 6 C 1.388480 2.405033 2.777088 2.404988 1.388549 + 7 H 1.081799 2.144889 3.385311 3.858809 3.385338 + 8 H 2.144877 1.081802 2.144816 3.385362 3.858845 + 9 H 3.385394 2.144832 1.081800 2.144874 3.385352 + 10 H 3.858809 3.385269 2.144852 1.081799 2.144869 + 11 H 3.385294 3.858845 3.385417 2.144853 1.081802 + 12 H 2.144852 3.385420 3.858888 3.385325 2.144854 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144831 0.000000 + 8 H 3.385350 2.470283 0.000000 + 9 H 3.858889 4.278740 2.470388 0.000000 + 10 H 3.385380 4.940607 4.278687 2.470233 0.000000 + 11 H 2.144839 4.278689 4.940647 4.278750 2.470416 + 12 H 1.081800 2.470367 4.278751 4.940689 4.278741 + 11 12 + 11 H 0.000000 + 12 H 2.470256 0.000000 + Stoichiometry C6H6 + Framework group C1[X(C6H6)] + Deg. of freedom 30 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.347635 -1.344283 0.000001 + 2 6 0 0.990447 -0.973144 0.000006 + 3 6 0 1.338042 0.371078 0.000002 + 4 6 0 0.347571 1.344299 0.000001 + 5 6 0 -0.990401 0.973190 0.000000 + 6 6 0 -1.338024 -0.371141 -0.000004 + 7 1 0 -0.618403 -2.391648 -0.000005 + 8 1 0 1.762015 -1.731416 -0.000013 + 9 1 0 2.380461 0.660308 -0.000019 + 10 1 0 0.618479 2.391628 -0.000007 + 11 1 0 -1.762068 1.731362 0.000005 + 12 1 0 -2.380482 -0.660234 0.000002 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.7523625 5.7519992 2.8760904 + Standard basis: def2TZVPP (5D, 7F) + There are 306 symmetry adapted cartesian basis functions of A symmetry. + There are 270 symmetry adapted basis functions of A symmetry. + 270 basis functions, 408 primitive gaussians, 306 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 204.3399332380 Hartrees. + NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 204.3398059786 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 270 RedAO= T EigKep= 9.95D-06 NBF= 270 + NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 + Initial guess from the checkpoint file: "Inaawsadcnloang.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.981905 -0.000000 -0.000000 0.189372 Ang= 21.83 deg. + Keep R1 ints in memory in canonical form, NReq=696554761. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RM062X) = -232.227201096 A.U. after 6 cycles + NFock= 6 Conv=0.87D-08 -V/T= 2.0051 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000105073 0.000126264 -0.000000181 + 2 6 -0.000160692 0.000042453 -0.000001979 + 3 6 -0.000144149 0.000108952 -0.000001028 + 4 6 -0.000020344 -0.000174922 -0.000000212 + 5 6 0.000076475 -0.000090322 0.000000369 + 6 6 0.000144040 -0.000012887 0.000001666 + 7 1 -0.000016184 -0.000025081 0.000000190 + 8 1 0.000018150 -0.000020205 0.000000953 + 9 1 0.000026312 -0.000013048 0.000000861 + 10 1 0.000007339 0.000030444 0.000000253 + 11 1 -0.000009780 0.000025236 -0.000000297 + 12 1 -0.000026241 0.000003114 -0.000000596 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000174922 RMS 0.000066270 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000162742 RMS 0.000041623 + Search for a local minimum. + Step number 3 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -1.15D-05 DEPred=-8.52D-06 R= 1.35D+00 + TightC=F SS= 1.41D+00 RLast= 5.84D-03 DXNew= 5.0454D-01 1.7511D-02 + Trust test= 1.35D+00 RLast= 5.84D-03 DXMaxT set to 3.00D-01 + ITU= 1 1 0 + Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 + Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.15989 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.22000 0.22000 0.22001 0.33707 0.33711 + Eigenvalues --- 0.33718 0.33720 0.33723 0.33727 0.42073 + Eigenvalues --- 0.42090 0.46088 0.46450 0.46461 0.55346 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 + RFO step: Lambda=-1.85763524D-07. + DidBck=F Rises=F RFO-DIIS coefs: 0.93776 0.06224 + Iteration 1 RMS(Cart)= 0.00008653 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62407 -0.00016 -0.00013 -0.00017 -0.00031 2.62377 + R2 2.62385 -0.00011 -0.00014 -0.00007 -0.00021 2.62364 + R3 2.04430 0.00003 -0.00006 0.00016 0.00010 2.04441 + R4 2.62376 -0.00004 -0.00014 0.00008 -0.00006 2.62370 + R5 2.04431 0.00003 -0.00006 0.00015 0.00009 2.04440 + R6 2.62406 -0.00016 -0.00013 -0.00018 -0.00031 2.62375 + R7 2.04431 0.00003 -0.00006 0.00015 0.00009 2.04440 + R8 2.62386 -0.00011 -0.00014 -0.00006 -0.00020 2.62365 + R9 2.04430 0.00003 -0.00006 0.00016 0.00010 2.04441 + R10 2.62398 -0.00009 -0.00013 -0.00003 -0.00016 2.62381 + R11 2.04431 0.00003 -0.00006 0.00015 0.00010 2.04440 + R12 2.04431 0.00003 -0.00006 0.00015 0.00009 2.04440 + A1 2.09441 -0.00001 -0.00000 -0.00002 -0.00002 2.09439 + A2 2.09435 -0.00000 -0.00000 -0.00001 -0.00001 2.09434 + A3 2.09443 0.00001 0.00000 0.00003 0.00003 2.09446 + A4 2.09440 -0.00000 -0.00000 -0.00002 -0.00002 2.09438 + A5 2.09432 0.00001 -0.00000 0.00008 0.00007 2.09439 + A6 2.09446 -0.00001 0.00000 -0.00006 -0.00005 2.09441 + A7 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441 + A8 2.09449 -0.00001 0.00000 -0.00007 -0.00007 2.09442 + A9 2.09433 0.00000 -0.00000 0.00003 0.00003 2.09435 + A10 2.09441 -0.00001 -0.00000 -0.00002 -0.00002 2.09439 + A11 2.09429 0.00002 -0.00000 0.00010 0.00009 2.09439 + A12 2.09448 -0.00001 0.00000 -0.00008 -0.00007 2.09441 + A13 2.09440 -0.00000 0.00000 -0.00002 -0.00002 2.09438 + A14 2.09445 0.00000 0.00000 0.00001 0.00002 2.09447 + A15 2.09433 0.00000 -0.00000 0.00001 0.00000 2.09434 + A16 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441 + A17 2.09446 -0.00001 0.00000 -0.00004 -0.00003 2.09442 + A18 2.09436 -0.00000 -0.00000 -0.00001 -0.00001 2.09435 + D1 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 + D2 -3.14157 -0.00000 -0.00000 -0.00003 -0.00003 3.14159 + D3 3.14158 0.00000 -0.00001 0.00002 0.00001 -3.14159 + D4 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 + D5 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 + D6 -3.14158 -0.00000 0.00000 -0.00002 -0.00001 3.14159 + D7 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 + D8 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00000 + D9 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 + D10 -3.14157 -0.00000 0.00000 -0.00004 -0.00003 3.14159 + D11 3.14157 0.00000 0.00001 0.00002 0.00002 -3.14159 + D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D13 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 + D14 -3.14159 -0.00000 -0.00001 0.00000 -0.00000 -3.14159 + D15 3.14157 0.00000 -0.00000 0.00003 0.00003 -3.14159 + D16 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000 + D17 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 + D18 3.14159 0.00000 0.00001 -0.00000 0.00000 3.14159 + D19 3.14158 0.00000 -0.00000 0.00002 0.00002 -3.14159 + D20 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 + D21 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 + D22 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 + D23 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 + D24 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 + Item Value Threshold Converged? + Maximum Force 0.000163 0.000450 YES + RMS Force 0.000042 0.000300 YES + Maximum Displacement 0.000269 0.001800 YES + RMS Displacement 0.000087 0.001200 YES + Predicted change in Energy=-9.288180D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3886 -DE/DX = -0.0002 ! + ! R2 R(1,6) 1.3885 -DE/DX = -0.0001 ! + ! R3 R(1,7) 1.0818 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.3884 -DE/DX = 0.0 ! + ! R5 R(2,8) 1.0818 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.3886 -DE/DX = -0.0002 ! + ! R7 R(3,9) 1.0818 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.3885 -DE/DX = -0.0001 ! + ! R9 R(4,10) 1.0818 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.3885 -DE/DX = -0.0001 ! + ! R11 R(5,11) 1.0818 -DE/DX = 0.0 ! + ! R12 R(6,12) 1.0818 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 120.001 -DE/DX = 0.0 ! + ! A2 A(2,1,7) 119.9972 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 120.0018 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 120.0005 -DE/DX = 0.0 ! + ! A5 A(1,2,8) 119.9957 -DE/DX = 0.0 ! + ! A6 A(3,2,8) 120.0038 -DE/DX = 0.0 ! + ! A7 A(2,3,4) 119.9985 -DE/DX = 0.0 ! + ! A8 A(2,3,9) 120.0054 -DE/DX = 0.0 ! + ! A9 A(4,3,9) 119.9961 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 120.001 -DE/DX = 0.0 ! + ! A11 A(3,4,10) 119.9941 -DE/DX = 0.0 ! + ! A12 A(5,4,10) 120.0048 -DE/DX = 0.0 ! + ! A13 A(4,5,6) 120.0005 -DE/DX = 0.0 ! + ! A14 A(4,5,11) 120.0031 -DE/DX = 0.0 ! + ! A15 A(6,5,11) 119.9964 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 119.9985 -DE/DX = 0.0 ! + ! A17 A(1,6,12) 120.0036 -DE/DX = 0.0 ! + ! A18 A(5,6,12) 119.9979 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! + ! D2 D(6,1,2,8) 180.0014 -DE/DX = 0.0 ! + ! D3 D(7,1,2,3) -180.0006 -DE/DX = 0.0 ! + ! D4 D(7,1,2,8) 0.001 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! + ! D6 D(2,1,6,12) 180.0006 -DE/DX = 0.0 ! + ! D7 D(7,1,6,5) -179.9999 -DE/DX = 0.0 ! + ! D8 D(7,1,6,12) 0.001 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) 0.0004 -DE/DX = 0.0 ! + ! D10 D(1,2,3,9) 180.0015 -DE/DX = 0.0 ! + ! D11 D(8,2,3,4) -180.0012 -DE/DX = 0.0 ! + ! D12 D(8,2,3,9) -0.0001 -DE/DX = 0.0 ! + ! D13 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! + ! D14 D(2,3,4,10) -179.9997 -DE/DX = 0.0 ! + ! D15 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! + ! D16 D(9,3,4,10) -0.0008 -DE/DX = 0.0 ! + ! D17 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! + ! D18 D(3,4,5,11) 179.9997 -DE/DX = 0.0 ! + ! D19 D(10,4,5,6) -180.0007 -DE/DX = 0.0 ! + ! D20 D(10,4,5,11) -0.0008 -DE/DX = 0.0 ! + ! D21 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! + ! D22 D(4,5,6,12) 179.9996 -DE/DX = 0.0 ! + ! D23 D(11,5,6,1) 180.0005 -DE/DX = 0.0 ! + ! D24 D(11,5,6,12) -0.0003 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.205173 -2.291311 0.000059 + 2 6 0 0.183425 -2.291382 0.000510 + 3 6 0 0.877715 -1.089003 -0.000042 + 4 6 0 0.183459 0.113577 -0.001037 + 5 6 0 -1.205026 0.113647 -0.001484 + 6 6 0 -1.899373 -1.088829 -0.000940 + 7 1 0 -1.746075 -3.228175 0.000480 + 8 1 0 0.724208 -3.228318 0.001266 + 9 1 0 1.959516 -1.088965 0.000284 + 10 1 0 0.724486 1.050368 -0.001472 + 11 1 0 -1.745930 1.050513 -0.002254 + 12 1 0 -2.981173 -1.088725 -0.001281 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.388599 0.000000 + 3 C 2.404989 1.388436 0.000000 + 4 C 2.777010 2.404959 1.388593 0.000000 + 5 C 2.404959 2.777043 2.405033 1.388485 0.000000 + 6 C 1.388480 2.405033 2.777088 2.404988 1.388549 + 7 H 1.081799 2.144889 3.385311 3.858809 3.385338 + 8 H 2.144877 1.081802 2.144816 3.385362 3.858845 + 9 H 3.385394 2.144832 1.081800 2.144874 3.385352 + 10 H 3.858809 3.385269 2.144852 1.081799 2.144869 + 11 H 3.385294 3.858845 3.385417 2.144853 1.081802 + 12 H 2.144852 3.385420 3.858888 3.385325 2.144854 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144831 0.000000 + 8 H 3.385350 2.470283 0.000000 + 9 H 3.858889 4.278740 2.470388 0.000000 + 10 H 3.385380 4.940607 4.278687 2.470233 0.000000 + 11 H 2.144839 4.278689 4.940647 4.278750 2.470416 + 12 H 1.081800 2.470367 4.278751 4.940689 4.278741 + 11 12 + 11 H 0.000000 + 12 H 2.470256 0.000000 + Stoichiometry C6H6 + Framework group C1[X(C6H6)] + Deg. of freedom 30 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.347635 -1.344283 0.000001 + 2 6 0 0.990447 -0.973144 0.000006 + 3 6 0 1.338042 0.371078 0.000002 + 4 6 0 0.347571 1.344299 0.000001 + 5 6 0 -0.990401 0.973190 0.000000 + 6 6 0 -1.338024 -0.371141 -0.000004 + 7 1 0 -0.618403 -2.391648 -0.000005 + 8 1 0 1.762015 -1.731416 -0.000013 + 9 1 0 2.380461 0.660308 -0.000019 + 10 1 0 0.618479 2.391628 -0.000007 + 11 1 0 -1.762068 1.731362 0.000005 + 12 1 0 -2.380482 -0.660234 0.000002 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.7523625 5.7519992 2.8760904 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.54194 -10.54159 -10.54159 -10.54077 -10.54076 + Alpha occ. eigenvalues -- -10.54037 -0.96135 -0.84373 -0.84372 -0.68641 + Alpha occ. eigenvalues -- -0.68640 -0.60199 -0.53325 -0.51413 -0.48884 + Alpha occ. eigenvalues -- -0.48882 -0.44144 -0.40273 -0.40272 -0.30932 + Alpha occ. eigenvalues -- -0.30930 + Alpha virt. eigenvalues -- 0.02282 0.02283 0.08257 0.11329 0.11330 + Alpha virt. eigenvalues -- 0.13877 0.13877 0.15501 0.17825 0.19266 + Alpha virt. eigenvalues -- 0.24073 0.24449 0.24874 0.24874 0.26201 + Alpha virt. eigenvalues -- 0.26201 0.28324 0.28324 0.30868 0.30868 + Alpha virt. eigenvalues -- 0.36657 0.36658 0.36826 0.39611 0.39612 + Alpha virt. eigenvalues -- 0.41683 0.44687 0.44981 0.44981 0.45802 + Alpha virt. eigenvalues -- 0.47363 0.47364 0.48548 0.49400 0.52176 + Alpha virt. eigenvalues -- 0.53596 0.53598 0.54487 0.54489 0.67723 + Alpha virt. eigenvalues -- 0.67724 0.69406 0.71351 0.71353 0.72666 + Alpha virt. eigenvalues -- 0.74008 0.78795 0.78795 0.80542 0.80543 + Alpha virt. eigenvalues -- 0.84743 0.84971 0.91017 0.93895 0.96919 + Alpha virt. eigenvalues -- 0.98967 0.98968 1.02487 1.02488 1.02754 + Alpha virt. eigenvalues -- 1.03387 1.03388 1.12121 1.12122 1.12375 + Alpha virt. eigenvalues -- 1.12376 1.21401 1.21401 1.21798 1.22647 + Alpha virt. eigenvalues -- 1.22648 1.24704 1.29062 1.32186 1.32187 + Alpha virt. eigenvalues -- 1.33101 1.33102 1.38034 1.38035 1.40128 + Alpha virt. eigenvalues -- 1.40130 1.40649 1.47672 1.51731 1.51870 + Alpha virt. eigenvalues -- 1.51870 1.53014 1.56168 1.56168 1.60453 + Alpha virt. eigenvalues -- 1.61094 1.61095 1.63492 1.71550 1.71550 + Alpha virt. eigenvalues -- 1.80552 1.80554 1.82117 1.82122 1.90347 + Alpha virt. eigenvalues -- 1.92278 1.93694 1.93695 1.97513 1.98748 + Alpha virt. eigenvalues -- 2.06192 2.06195 2.13157 2.29153 2.31969 + Alpha virt. eigenvalues -- 2.31972 2.32671 2.39298 2.39302 2.40526 + Alpha virt. eigenvalues -- 2.40529 2.52548 2.55357 2.62404 2.64771 + Alpha virt. eigenvalues -- 2.64773 2.69326 2.72127 2.72127 2.75386 + Alpha virt. eigenvalues -- 2.77470 2.77472 2.81260 2.81261 2.82493 + Alpha virt. eigenvalues -- 2.82496 2.91427 2.93123 2.93125 2.98843 + Alpha virt. eigenvalues -- 3.03474 3.03475 3.04431 3.05544 3.05547 + Alpha virt. eigenvalues -- 3.07396 3.07398 3.08425 3.12512 3.12513 + Alpha virt. eigenvalues -- 3.13016 3.13017 3.13238 3.18299 3.18300 + Alpha virt. eigenvalues -- 3.24907 3.28701 3.28703 3.29099 3.29101 + Alpha virt. eigenvalues -- 3.32085 3.33968 3.34424 3.38018 3.38021 + Alpha virt. eigenvalues -- 3.39701 3.39703 3.40704 3.49598 3.49601 + Alpha virt. eigenvalues -- 3.53224 3.53225 3.55008 3.57118 3.59097 + Alpha virt. eigenvalues -- 3.69924 3.70414 3.72787 3.73746 3.73747 + Alpha virt. eigenvalues -- 3.74933 3.74936 3.75992 3.77503 3.78759 + Alpha virt. eigenvalues -- 3.79016 3.79017 3.85401 3.85404 3.85792 + Alpha virt. eigenvalues -- 3.85793 3.94548 3.94550 4.01685 4.04877 + Alpha virt. eigenvalues -- 4.04881 4.09215 4.11870 4.11872 4.15126 + Alpha virt. eigenvalues -- 4.18022 4.19026 4.19030 4.23593 4.23594 + Alpha virt. eigenvalues -- 4.26088 4.26088 4.27273 4.27278 4.27314 + Alpha virt. eigenvalues -- 4.43350 4.43353 4.51175 4.56903 4.59165 + Alpha virt. eigenvalues -- 4.59170 4.59949 4.59951 4.61322 4.68152 + Alpha virt. eigenvalues -- 4.72516 4.72523 4.72884 4.72887 4.75701 + Alpha virt. eigenvalues -- 4.84506 4.96079 4.96080 5.01217 5.08566 + Alpha virt. eigenvalues -- 5.08568 5.16856 5.16908 5.16909 5.30664 + Alpha virt. eigenvalues -- 5.30664 5.40716 5.43475 5.47051 5.47054 + Alpha virt. eigenvalues -- 5.51398 5.72308 5.72310 5.73245 6.09375 + Alpha virt. eigenvalues -- 6.09377 6.13931 6.69835 22.52153 23.26951 + Alpha virt. eigenvalues -- 23.26962 23.36660 23.36669 24.21660 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.851217 0.529719 -0.054170 -0.041983 -0.054170 0.529882 + 2 C 0.529719 4.851093 0.529822 -0.054170 -0.042003 -0.054156 + 3 C -0.054170 0.529822 4.851198 0.529759 -0.054156 -0.041981 + 4 C -0.041983 -0.054170 0.529759 4.851219 0.529841 -0.054170 + 5 C -0.054170 -0.042003 -0.054156 0.529841 4.851093 0.529700 + 6 C 0.529882 -0.054156 -0.041981 -0.054170 0.529700 4.851196 + 7 H 0.408880 -0.023394 0.002373 0.000590 0.002377 -0.023387 + 8 H -0.023394 0.408897 -0.023377 0.002376 0.000590 0.002373 + 9 H 0.002375 -0.023372 0.408885 -0.023397 0.002373 0.000590 + 10 H 0.000590 0.002375 -0.023403 0.408880 -0.023377 0.002375 + 11 H 0.002373 0.000590 0.002375 -0.023378 0.408897 -0.023393 + 12 H -0.023381 0.002375 0.000590 0.002373 -0.023389 0.408885 + 7 8 9 10 11 12 + 1 C 0.408880 -0.023394 0.002375 0.000590 0.002373 -0.023381 + 2 C -0.023394 0.408897 -0.023372 0.002375 0.000590 0.002375 + 3 C 0.002373 -0.023377 0.408885 -0.023403 0.002375 0.000590 + 4 C 0.000590 0.002376 -0.023397 0.408880 -0.023378 0.002373 + 5 C 0.002377 0.000590 0.002373 -0.023377 0.408897 -0.023389 + 6 C -0.023387 0.002373 0.000590 0.002375 -0.023393 0.408885 + 7 H 0.510094 -0.002419 -0.000324 0.000087 -0.000324 -0.002422 + 8 H -0.002419 0.510059 -0.002423 -0.000324 0.000087 -0.000324 + 9 H -0.000324 -0.002423 0.510066 -0.002419 -0.000324 0.000087 + 10 H 0.000087 -0.000324 -0.002419 0.510094 -0.002422 -0.000324 + 11 H -0.000324 0.000087 -0.000324 -0.002422 0.510059 -0.002420 + 12 H -0.002422 -0.000324 0.000087 -0.000324 -0.002420 0.510067 + Mulliken charges: + 1 + 1 C -0.127938 + 2 C -0.127776 + 3 C -0.127916 + 4 C -0.127940 + 5 C -0.127777 + 6 C -0.127915 + 7 H 0.127869 + 8 H 0.127880 + 9 H 0.127883 + 10 H 0.127869 + 11 H 0.127880 + 12 H 0.127883 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.000070 + 2 C 0.000103 + 3 C -0.000033 + 4 C -0.000071 + 5 C 0.000103 + 6 C -0.000032 + Electronic spatial extent (au): = 455.6609 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -31.8572 YY= -31.8579 ZZ= -39.9147 + XY= 0.0003 XZ= -0.0001 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.6860 YY= 2.6854 ZZ= -5.3714 + XY= 0.0003 XZ= -0.0001 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0013 YYY= -0.0012 ZZZ= -0.0000 XYY= 0.0013 + XXY= 0.0012 XXZ= -0.0001 XZZ= -0.0000 YZZ= -0.0000 + YYZ= -0.0001 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -270.8268 YYYY= -270.8175 ZZZZ= -47.2609 XXXY= 0.0015 + XXXZ= -0.0006 YYYX= 0.0014 YYYZ= 0.0001 ZZZX= -0.0001 + ZZZY= 0.0000 XXYY= -90.2739 XXZZ= -63.5194 YYZZ= -63.5171 + XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= 0.0001 + N-N= 2.043398059786D+02 E-N=-9.468628929593D+02 KE= 2.310482879041D+02 + 1\1\GINC-SHAS0607\FOpt\RM062X\def2TZVPP\C6H6\JVALEGRE@COLOSTATE.EDU\04 + -Jan-2019\0\\# opt=maxcycles=200 freq=noraman m062x geom=connectivity + def2tzvpp empiricaldispersion=gd3\\Benzene\\0,1\C,-1.2051732785,-2.291 + 3109356,0.0000590429\C,0.1834252845,-2.2913824449,0.0005101295\C,0.877 + 7153167,-1.0890028275,-0.0000422689\C,0.1834591109,0.1135765014,-0.001 + 037091\C,-1.2050263097,0.1136474174,-0.0014838126\C,-1.8993727251,-1.0 + 888291571,-0.0009401615\H,-1.7460749583,-3.2281746789,0.0004802033\H,0 + .7242077789,-3.2283183032,0.0012657975\H,1.959515588,-1.0889653018,0.0 + 002844394\H,0.7244855753,1.0503681964,-0.0014722276\H,-1.7459300155,1. + 0505132862,-0.002253942\H,-2.9811729672,-1.0887250724,-0.001281109\\Ve + rsion=ES64L-G16RevA.03\State=1-A\HF=-232.2272011\RMSD=8.662e-09\RMSF=6 + .627e-05\Dipole=-0.0000017,-0.0000048,-0.0000108\Quadrupole=1.9970876, + 1.9964292,-3.9935167,0.0000657,0.0018632,-0.0038138\PG=C01 [X(C6H6)]\\ + @ + + + NATURE REVEALS EVERY SECRET ONCE. + - RALPH WALDO EMERSON + Job cpu time: 0 days 0 hours 27 minutes 21.0 seconds. + Elapsed time: 0 days 0 hours 1 minutes 37.0 seconds. + File lengths (MBytes): RWF= 152 Int= 0 D2E= 0 Chk= 16 Scr= 16 + Normal termination of Gaussian 16 at Fri Jan 4 17:33:58 2019. + Link1: Proceeding to internal job step number 2. + --------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPP Freq + --------------------------------------------------------------------- + 1/6=200,10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=1,124=31,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/6=200,10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "Inaawsadcnloang.chk" + ------- + Benzene + ------- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + C,0,-1.2051732785,-2.2913109356,0.0000590429 + C,0,0.1834252845,-2.2913824449,0.0005101295 + C,0,0.8777153167,-1.0890028275,-0.0000422689 + C,0,0.1834591109,0.1135765014,-0.001037091 + C,0,-1.2050263097,0.1136474174,-0.0014838126 + C,0,-1.8993727251,-1.0888291571,-0.0009401615 + H,0,-1.7460749583,-3.2281746789,0.0004802033 + H,0,0.7242077789,-3.2283183032,0.0012657975 + H,0,1.959515588,-1.0889653018,0.0002844394 + H,0,0.7244855753,1.0503681964,-0.0014722276 + H,0,-1.7459300155,1.0505132862,-0.002253942 + H,0,-2.9811729672,-1.0887250724,-0.001281109 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3886 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.3885 calculate D2E/DX2 analytically ! + ! R3 R(1,7) 1.0818 calculate D2E/DX2 analytically ! + ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! + ! R5 R(2,8) 1.0818 calculate D2E/DX2 analytically ! + ! R6 R(3,4) 1.3886 calculate D2E/DX2 analytically ! + ! R7 R(3,9) 1.0818 calculate D2E/DX2 analytically ! + ! R8 R(4,5) 1.3885 calculate D2E/DX2 analytically ! + ! R9 R(4,10) 1.0818 calculate D2E/DX2 analytically ! + ! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically ! + ! R11 R(5,11) 1.0818 calculate D2E/DX2 analytically ! + ! R12 R(6,12) 1.0818 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 120.001 calculate D2E/DX2 analytically ! + ! A2 A(2,1,7) 119.9972 calculate D2E/DX2 analytically ! + ! A3 A(6,1,7) 120.0018 calculate D2E/DX2 analytically ! + ! A4 A(1,2,3) 120.0005 calculate D2E/DX2 analytically ! + ! A5 A(1,2,8) 119.9957 calculate D2E/DX2 analytically ! + ! A6 A(3,2,8) 120.0038 calculate D2E/DX2 analytically ! + ! A7 A(2,3,4) 119.9985 calculate D2E/DX2 analytically ! + ! A8 A(2,3,9) 120.0054 calculate D2E/DX2 analytically ! + ! A9 A(4,3,9) 119.9961 calculate D2E/DX2 analytically ! + ! A10 A(3,4,5) 120.001 calculate D2E/DX2 analytically ! + ! A11 A(3,4,10) 119.9941 calculate D2E/DX2 analytically ! + ! A12 A(5,4,10) 120.0048 calculate D2E/DX2 analytically ! + ! A13 A(4,5,6) 120.0005 calculate D2E/DX2 analytically ! + ! A14 A(4,5,11) 120.0031 calculate D2E/DX2 analytically ! + ! A15 A(6,5,11) 119.9964 calculate D2E/DX2 analytically ! + ! A16 A(1,6,5) 119.9985 calculate D2E/DX2 analytically ! + ! A17 A(1,6,12) 120.0036 calculate D2E/DX2 analytically ! + ! A18 A(5,6,12) 119.9979 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,8) -179.9986 calculate D2E/DX2 analytically ! + ! D3 D(7,1,2,3) 179.9994 calculate D2E/DX2 analytically ! + ! D4 D(7,1,2,8) 0.001 calculate D2E/DX2 analytically ! + ! D5 D(2,1,6,5) -0.0002 calculate D2E/DX2 analytically ! + ! D6 D(2,1,6,12) -179.9994 calculate D2E/DX2 analytically ! + ! D7 D(7,1,6,5) -179.9999 calculate D2E/DX2 analytically ! + ! D8 D(7,1,6,12) 0.001 calculate D2E/DX2 analytically ! + ! D9 D(1,2,3,4) 0.0004 calculate D2E/DX2 analytically ! + ! D10 D(1,2,3,9) -179.9985 calculate D2E/DX2 analytically ! + ! D11 D(8,2,3,4) 179.9988 calculate D2E/DX2 analytically ! + ! D12 D(8,2,3,9) -0.0001 calculate D2E/DX2 analytically ! + ! D13 D(2,3,4,5) -0.0002 calculate D2E/DX2 analytically ! + ! D14 D(2,3,4,10) -179.9997 calculate D2E/DX2 analytically ! + ! D15 D(9,3,4,5) 179.9987 calculate D2E/DX2 analytically ! + ! D16 D(9,3,4,10) -0.0008 calculate D2E/DX2 analytically ! + ! D17 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! + ! D18 D(3,4,5,11) 179.9997 calculate D2E/DX2 analytically ! + ! D19 D(10,4,5,6) 179.9993 calculate D2E/DX2 analytically ! + ! D20 D(10,4,5,11) -0.0008 calculate D2E/DX2 analytically ! + ! D21 D(4,5,6,1) 0.0004 calculate D2E/DX2 analytically ! + ! D22 D(4,5,6,12) 179.9996 calculate D2E/DX2 analytically ! + ! D23 D(11,5,6,1) -179.9995 calculate D2E/DX2 analytically ! + ! D24 D(11,5,6,12) -0.0003 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.205173 -2.291311 0.000059 + 2 6 0 0.183425 -2.291382 0.000510 + 3 6 0 0.877715 -1.089003 -0.000042 + 4 6 0 0.183459 0.113577 -0.001037 + 5 6 0 -1.205026 0.113647 -0.001484 + 6 6 0 -1.899373 -1.088829 -0.000940 + 7 1 0 -1.746075 -3.228175 0.000480 + 8 1 0 0.724208 -3.228318 0.001266 + 9 1 0 1.959516 -1.088965 0.000284 + 10 1 0 0.724486 1.050368 -0.001472 + 11 1 0 -1.745930 1.050513 -0.002254 + 12 1 0 -2.981173 -1.088725 -0.001281 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.388599 0.000000 + 3 C 2.404989 1.388436 0.000000 + 4 C 2.777010 2.404959 1.388593 0.000000 + 5 C 2.404959 2.777043 2.405033 1.388485 0.000000 + 6 C 1.388480 2.405033 2.777088 2.404988 1.388549 + 7 H 1.081799 2.144889 3.385311 3.858809 3.385338 + 8 H 2.144877 1.081802 2.144816 3.385362 3.858845 + 9 H 3.385394 2.144832 1.081800 2.144874 3.385352 + 10 H 3.858809 3.385269 2.144852 1.081799 2.144869 + 11 H 3.385294 3.858845 3.385417 2.144853 1.081802 + 12 H 2.144852 3.385420 3.858888 3.385325 2.144854 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144831 0.000000 + 8 H 3.385350 2.470283 0.000000 + 9 H 3.858889 4.278740 2.470388 0.000000 + 10 H 3.385380 4.940607 4.278687 2.470233 0.000000 + 11 H 2.144839 4.278689 4.940647 4.278750 2.470416 + 12 H 1.081800 2.470367 4.278751 4.940689 4.278741 + 11 12 + 11 H 0.000000 + 12 H 2.470256 0.000000 + Stoichiometry C6H6 + Framework group C1[X(C6H6)] + Deg. of freedom 30 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.347635 -1.344283 0.000001 + 2 6 0 0.990447 -0.973144 0.000006 + 3 6 0 1.338042 0.371078 0.000002 + 4 6 0 0.347571 1.344299 0.000001 + 5 6 0 -0.990401 0.973190 0.000000 + 6 6 0 -1.338024 -0.371141 -0.000004 + 7 1 0 -0.618403 -2.391648 -0.000005 + 8 1 0 1.762015 -1.731416 -0.000013 + 9 1 0 2.380461 0.660308 -0.000019 + 10 1 0 0.618479 2.391628 -0.000007 + 11 1 0 -1.762068 1.731362 0.000005 + 12 1 0 -2.380482 -0.660234 0.000002 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.7523625 5.7519992 2.8760904 + Standard basis: def2TZVPP (5D, 7F) + There are 306 symmetry adapted cartesian basis functions of A symmetry. + There are 270 symmetry adapted basis functions of A symmetry. + 270 basis functions, 408 primitive gaussians, 306 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 204.3399332380 Hartrees. + NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 204.3398059786 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 270 RedAO= T EigKep= 9.95D-06 NBF= 270 + NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 + Initial guess from the checkpoint file: "Inaawsadcnloang.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. + Keep R1 ints in memory in canonical form, NReq=696554761. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RM062X) = -232.227201096 A.U. after 1 cycles + NFock= 1 Conv=0.69D-08 -V/T= 2.0051 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 270 + NBasis= 270 NAE= 21 NBE= 21 NFC= 0 NFV= 0 + NROrb= 270 NOA= 21 NOB= 21 NVA= 249 NVB= 249 + + **** Warning!!: The largest alpha MO coefficient is 0.73066373D+02 + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 13 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=696482876. + There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 36 vectors produced by pass 0 Test12= 1.34D-14 2.56D-09 XBig12= 5.56D+01 3.91D+00. + AX will form 36 AO Fock derivatives at one time. + 36 vectors produced by pass 1 Test12= 1.34D-14 2.56D-09 XBig12= 5.41D+00 4.83D-01. + 36 vectors produced by pass 2 Test12= 1.34D-14 2.56D-09 XBig12= 7.37D-02 6.35D-02. + 36 vectors produced by pass 3 Test12= 1.34D-14 2.56D-09 XBig12= 4.87D-04 5.57D-03. + 36 vectors produced by pass 4 Test12= 1.34D-14 2.56D-09 XBig12= 2.18D-06 3.10D-04. + 36 vectors produced by pass 5 Test12= 1.34D-14 2.56D-09 XBig12= 6.34D-09 1.65D-05. + 29 vectors produced by pass 6 Test12= 1.34D-14 2.56D-09 XBig12= 2.57D-11 1.76D-06. + 7 vectors produced by pass 7 Test12= 1.34D-14 2.56D-09 XBig12= 1.13D-13 1.19D-07. + 3 vectors produced by pass 8 Test12= 1.34D-14 2.56D-09 XBig12= 2.66D-16 5.81D-09. + InvSVY: IOpt=1 It= 1 EMax= 3.81D-15 + Solved reduced A of dimension 255 with 39 vectors. + Isotropic polarizability for W= 0.000000 64.42 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.54194 -10.54159 -10.54159 -10.54077 -10.54076 + Alpha occ. eigenvalues -- -10.54037 -0.96135 -0.84373 -0.84372 -0.68641 + Alpha occ. eigenvalues -- -0.68640 -0.60199 -0.53325 -0.51413 -0.48884 + Alpha occ. eigenvalues -- -0.48882 -0.44144 -0.40273 -0.40272 -0.30932 + Alpha occ. eigenvalues -- -0.30930 + Alpha virt. eigenvalues -- 0.02282 0.02283 0.08257 0.11329 0.11330 + Alpha virt. eigenvalues -- 0.13877 0.13877 0.15501 0.17825 0.19266 + Alpha virt. eigenvalues -- 0.24073 0.24449 0.24874 0.24874 0.26201 + Alpha virt. eigenvalues -- 0.26201 0.28324 0.28324 0.30868 0.30868 + Alpha virt. eigenvalues -- 0.36657 0.36658 0.36826 0.39611 0.39612 + Alpha virt. eigenvalues -- 0.41683 0.44687 0.44981 0.44981 0.45802 + Alpha virt. eigenvalues -- 0.47363 0.47364 0.48548 0.49400 0.52176 + Alpha virt. eigenvalues -- 0.53596 0.53598 0.54487 0.54489 0.67723 + Alpha virt. eigenvalues -- 0.67724 0.69406 0.71351 0.71353 0.72666 + Alpha virt. eigenvalues -- 0.74008 0.78795 0.78795 0.80542 0.80543 + Alpha virt. eigenvalues -- 0.84743 0.84971 0.91017 0.93895 0.96919 + Alpha virt. eigenvalues -- 0.98967 0.98968 1.02487 1.02488 1.02754 + Alpha virt. eigenvalues -- 1.03387 1.03388 1.12121 1.12122 1.12375 + Alpha virt. eigenvalues -- 1.12376 1.21401 1.21401 1.21798 1.22647 + Alpha virt. eigenvalues -- 1.22648 1.24704 1.29062 1.32186 1.32187 + Alpha virt. eigenvalues -- 1.33101 1.33102 1.38034 1.38035 1.40128 + Alpha virt. eigenvalues -- 1.40130 1.40649 1.47672 1.51731 1.51870 + Alpha virt. eigenvalues -- 1.51870 1.53014 1.56168 1.56168 1.60453 + Alpha virt. eigenvalues -- 1.61094 1.61095 1.63492 1.71550 1.71550 + Alpha virt. eigenvalues -- 1.80552 1.80554 1.82117 1.82122 1.90347 + Alpha virt. eigenvalues -- 1.92278 1.93694 1.93695 1.97513 1.98748 + Alpha virt. eigenvalues -- 2.06192 2.06195 2.13157 2.29153 2.31969 + Alpha virt. eigenvalues -- 2.31972 2.32671 2.39298 2.39302 2.40526 + Alpha virt. eigenvalues -- 2.40529 2.52548 2.55357 2.62404 2.64771 + Alpha virt. eigenvalues -- 2.64773 2.69326 2.72127 2.72127 2.75386 + Alpha virt. eigenvalues -- 2.77470 2.77472 2.81260 2.81261 2.82493 + Alpha virt. eigenvalues -- 2.82496 2.91427 2.93123 2.93125 2.98843 + Alpha virt. eigenvalues -- 3.03474 3.03475 3.04431 3.05544 3.05547 + Alpha virt. eigenvalues -- 3.07396 3.07398 3.08425 3.12512 3.12513 + Alpha virt. eigenvalues -- 3.13016 3.13017 3.13238 3.18299 3.18300 + Alpha virt. eigenvalues -- 3.24907 3.28701 3.28703 3.29099 3.29101 + Alpha virt. eigenvalues -- 3.32085 3.33968 3.34424 3.38018 3.38021 + Alpha virt. eigenvalues -- 3.39701 3.39703 3.40704 3.49598 3.49601 + Alpha virt. eigenvalues -- 3.53224 3.53225 3.55008 3.57118 3.59097 + Alpha virt. eigenvalues -- 3.69924 3.70414 3.72787 3.73746 3.73747 + Alpha virt. eigenvalues -- 3.74933 3.74936 3.75992 3.77503 3.78759 + Alpha virt. eigenvalues -- 3.79016 3.79017 3.85401 3.85404 3.85792 + Alpha virt. eigenvalues -- 3.85793 3.94548 3.94550 4.01685 4.04877 + Alpha virt. eigenvalues -- 4.04881 4.09215 4.11870 4.11872 4.15126 + Alpha virt. eigenvalues -- 4.18022 4.19026 4.19030 4.23593 4.23594 + Alpha virt. eigenvalues -- 4.26088 4.26088 4.27273 4.27278 4.27314 + Alpha virt. eigenvalues -- 4.43350 4.43353 4.51175 4.56903 4.59165 + Alpha virt. eigenvalues -- 4.59170 4.59949 4.59951 4.61322 4.68152 + Alpha virt. eigenvalues -- 4.72516 4.72524 4.72884 4.72887 4.75701 + Alpha virt. eigenvalues -- 4.84506 4.96079 4.96080 5.01217 5.08566 + Alpha virt. eigenvalues -- 5.08568 5.16856 5.16908 5.16909 5.30664 + Alpha virt. eigenvalues -- 5.30664 5.40716 5.43475 5.47051 5.47054 + Alpha virt. eigenvalues -- 5.51398 5.72308 5.72310 5.73245 6.09375 + Alpha virt. eigenvalues -- 6.09377 6.13931 6.69835 22.52153 23.26951 + Alpha virt. eigenvalues -- 23.26962 23.36660 23.36669 24.21660 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.851219 0.529719 -0.054170 -0.041983 -0.054170 0.529881 + 2 C 0.529719 4.851094 0.529822 -0.054170 -0.042003 -0.054156 + 3 C -0.054170 0.529822 4.851198 0.529760 -0.054156 -0.041981 + 4 C -0.041983 -0.054170 0.529760 4.851217 0.529841 -0.054170 + 5 C -0.054170 -0.042003 -0.054156 0.529841 4.851091 0.529701 + 6 C 0.529881 -0.054156 -0.041981 -0.054170 0.529701 4.851198 + 7 H 0.408880 -0.023394 0.002373 0.000590 0.002377 -0.023387 + 8 H -0.023394 0.408897 -0.023377 0.002376 0.000590 0.002373 + 9 H 0.002375 -0.023372 0.408885 -0.023397 0.002373 0.000590 + 10 H 0.000590 0.002375 -0.023403 0.408880 -0.023377 0.002375 + 11 H 0.002373 0.000590 0.002375 -0.023378 0.408897 -0.023393 + 12 H -0.023381 0.002375 0.000590 0.002373 -0.023389 0.408885 + 7 8 9 10 11 12 + 1 C 0.408880 -0.023394 0.002375 0.000590 0.002373 -0.023381 + 2 C -0.023394 0.408897 -0.023372 0.002375 0.000590 0.002375 + 3 C 0.002373 -0.023377 0.408885 -0.023403 0.002375 0.000590 + 4 C 0.000590 0.002376 -0.023397 0.408880 -0.023378 0.002373 + 5 C 0.002377 0.000590 0.002373 -0.023377 0.408897 -0.023389 + 6 C -0.023387 0.002373 0.000590 0.002375 -0.023393 0.408885 + 7 H 0.510094 -0.002419 -0.000324 0.000087 -0.000324 -0.002422 + 8 H -0.002419 0.510058 -0.002423 -0.000324 0.000087 -0.000324 + 9 H -0.000324 -0.002423 0.510067 -0.002419 -0.000324 0.000087 + 10 H 0.000087 -0.000324 -0.002419 0.510094 -0.002422 -0.000324 + 11 H -0.000324 0.000087 -0.000324 -0.002422 0.510059 -0.002420 + 12 H -0.002422 -0.000324 0.000087 -0.000324 -0.002420 0.510066 + Mulliken charges: + 1 + 1 C -0.127940 + 2 C -0.127777 + 3 C -0.127916 + 4 C -0.127938 + 5 C -0.127775 + 6 C -0.127917 + 7 H 0.127869 + 8 H 0.127880 + 9 H 0.127883 + 10 H 0.127869 + 11 H 0.127879 + 12 H 0.127883 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.000071 + 2 C 0.000103 + 3 C -0.000033 + 4 C -0.000069 + 5 C 0.000105 + 6 C -0.000034 + APT charges: + 1 + 1 C -0.036798 + 2 C -0.036867 + 3 C -0.036598 + 4 C -0.036796 + 5 C -0.036865 + 6 C -0.036598 + 7 H 0.036746 + 8 H 0.036814 + 9 H 0.036702 + 10 H 0.036745 + 11 H 0.036813 + 12 H 0.036703 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.000052 + 2 C -0.000053 + 3 C 0.000104 + 4 C -0.000051 + 5 C -0.000052 + 6 C 0.000104 + Electronic spatial extent (au): = 455.6609 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -31.8572 YY= -31.8579 ZZ= -39.9147 + XY= 0.0003 XZ= -0.0001 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.6860 YY= 2.6854 ZZ= -5.3714 + XY= 0.0003 XZ= -0.0001 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0013 YYY= -0.0012 ZZZ= -0.0000 XYY= 0.0013 + XXY= 0.0012 XXZ= -0.0001 XZZ= -0.0000 YZZ= 0.0000 + YYZ= -0.0001 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -270.8268 YYYY= -270.8175 ZZZZ= -47.2609 XXXY= 0.0015 + XXXZ= -0.0006 YYYX= 0.0014 YYYZ= 0.0001 ZZZX= -0.0001 + ZZZY= 0.0000 XXYY= -90.2739 XXZZ= -63.5194 YYZZ= -63.5172 + XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= 0.0001 + N-N= 2.043398059786D+02 E-N=-9.468628914274D+02 KE= 2.310482874557D+02 + Exact polarizability: 77.048 -0.005 77.026 0.000 -0.000 39.173 + Approx polarizability: 101.177 -0.000 101.175 0.000 -0.000 52.006 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 5253 NPrTT= 14346 LenC2= 5224 LenP2D= 12198. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -11.0342 -0.0006 -0.0005 -0.0003 24.9455 29.2271 + Low frequencies --- 413.5004 413.9281 620.1871 + Diagonal vibrational polarizability: + 0.2666551 0.2668961 6.2765084 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 413.5004 413.9281 620.1868 + Red. masses -- 2.8346 2.8435 6.0390 + Frc consts -- 0.2856 0.2871 1.3686 + IR Inten -- 0.0018 0.0001 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.07 -0.00 0.00 0.22 -0.01 -0.32 -0.00 + 2 6 -0.00 0.00 0.23 0.00 0.00 -0.05 -0.11 -0.11 0.00 + 3 6 -0.00 -0.00 -0.16 -0.00 -0.00 -0.18 -0.32 -0.01 -0.00 + 4 6 0.00 -0.00 -0.07 -0.00 0.00 0.22 0.01 0.32 0.00 + 5 6 -0.00 -0.00 0.23 0.00 -0.00 -0.05 0.11 0.11 -0.00 + 6 6 0.00 0.00 -0.16 0.00 -0.00 -0.18 0.32 0.01 0.00 + 7 1 0.00 0.00 -0.16 -0.00 -0.00 0.50 -0.19 -0.28 -0.00 + 8 1 0.00 -0.00 0.52 -0.00 -0.00 -0.11 0.16 0.17 -0.00 + 9 1 -0.00 -0.00 -0.35 -0.00 0.00 -0.39 -0.27 -0.19 -0.00 + 10 1 -0.00 -0.00 -0.16 -0.00 0.00 0.50 0.19 0.28 -0.00 + 11 1 -0.00 -0.00 0.52 0.00 -0.00 -0.11 -0.16 -0.17 -0.00 + 12 1 -0.00 -0.00 -0.35 -0.00 -0.00 -0.39 0.27 0.19 0.00 + 4 5 6 + A A A + Frequencies -- 620.8187 695.9032 733.5717 + Red. masses -- 6.0525 1.0849 3.3317 + Frc consts -- 1.3744 0.3095 1.0563 + IR Inten -- 0.0000 112.9411 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.17 -0.14 0.00 0.00 -0.00 -0.03 0.00 0.00 -0.19 + 2 6 -0.26 0.25 -0.00 0.00 -0.00 -0.04 -0.00 0.00 0.19 + 3 6 0.14 0.18 0.00 -0.00 -0.00 -0.03 0.00 -0.00 -0.19 + 4 6 0.17 0.14 -0.00 -0.00 0.00 -0.03 0.00 0.00 0.19 + 5 6 0.26 -0.25 0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.19 + 6 6 -0.14 -0.18 -0.00 0.00 0.00 -0.03 -0.00 -0.00 0.19 + 7 1 0.15 -0.22 0.00 -0.00 -0.00 0.41 0.00 0.00 -0.36 + 8 1 -0.26 0.25 0.00 0.00 -0.00 0.41 0.00 -0.00 0.37 + 9 1 0.23 -0.14 0.00 0.00 0.00 0.41 -0.00 -0.00 -0.36 + 10 1 -0.15 0.22 0.00 0.00 0.00 0.41 -0.00 0.00 0.36 + 11 1 0.26 -0.25 0.00 -0.00 -0.00 0.41 0.00 0.00 -0.37 + 12 1 -0.23 0.14 0.00 0.00 0.00 0.41 -0.00 -0.00 0.36 + 7 8 9 + A A A + Frequencies -- 881.2289 884.2077 1012.0113 + Red. masses -- 1.2479 1.2479 1.3836 + Frc consts -- 0.5710 0.5748 0.8349 + IR Inten -- 0.0000 0.0000 0.0060 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.04 0.00 0.00 -0.07 -0.00 -0.00 0.06 + 2 6 0.00 -0.00 0.09 0.00 -0.00 0.00 -0.00 0.00 -0.11 + 3 6 -0.00 -0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 + 4 6 0.00 0.00 -0.04 0.00 0.00 0.07 -0.00 -0.00 0.06 + 5 6 0.00 0.00 -0.09 0.00 -0.00 -0.00 -0.00 0.00 -0.11 + 6 6 -0.00 -0.00 -0.04 -0.00 0.00 -0.07 0.00 0.00 0.05 + 7 1 0.00 0.00 -0.29 -0.00 -0.00 0.49 0.00 -0.00 -0.30 + 8 1 -0.00 0.00 -0.57 0.00 0.00 -0.01 -0.00 0.00 0.56 + 9 1 -0.00 -0.00 -0.27 -0.00 -0.00 -0.50 0.00 0.00 -0.27 + 10 1 0.00 0.00 0.29 0.00 -0.00 -0.49 -0.00 -0.00 -0.30 + 11 1 0.00 -0.00 0.57 -0.00 -0.00 0.01 -0.00 0.00 0.56 + 12 1 0.00 0.00 0.27 0.00 0.00 0.50 0.00 0.00 -0.27 + 10 11 12 + A A A + Frequencies -- 1013.8222 1021.5723 1032.8428 + Red. masses -- 1.3812 6.5268 6.0120 + Frc consts -- 0.8365 4.0132 3.7786 + IR Inten -- 0.0000 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.09 0.07 0.28 -0.00 -0.07 -0.27 0.00 + 2 6 0.00 -0.00 0.00 0.21 -0.20 -0.00 0.20 -0.19 0.00 + 3 6 -0.00 -0.00 -0.09 -0.28 -0.08 0.00 0.27 0.07 -0.00 + 4 6 0.00 0.00 0.09 0.07 0.28 -0.00 0.07 0.27 -0.00 + 5 6 0.00 -0.00 0.00 0.21 -0.20 -0.00 -0.20 0.19 0.00 + 6 6 -0.00 -0.00 -0.09 -0.28 -0.08 0.00 -0.27 -0.07 -0.00 + 7 1 0.00 0.00 -0.48 0.07 0.28 0.00 -0.08 -0.29 -0.00 + 8 1 0.00 -0.00 -0.01 0.21 -0.20 0.00 0.22 -0.21 -0.00 + 9 1 -0.00 0.00 0.50 -0.28 -0.07 -0.00 0.29 0.08 0.00 + 10 1 0.00 0.00 -0.48 0.07 0.28 0.00 0.07 0.29 -0.00 + 11 1 0.00 -0.00 -0.01 0.21 -0.20 0.00 -0.21 0.21 -0.00 + 12 1 -0.00 -0.00 0.50 -0.28 -0.07 -0.00 -0.29 -0.08 0.00 + 13 14 15 + A A A + Frequencies -- 1044.2328 1073.5220 1073.9346 + Red. masses -- 1.2896 1.6397 1.6483 + Frc consts -- 0.8285 1.1134 1.1201 + IR Inten -- 0.0000 4.8926 4.8193 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.07 -0.01 -0.11 -0.00 0.08 0.01 -0.00 + 2 6 -0.00 0.00 0.06 0.07 0.04 0.00 -0.07 0.09 -0.00 + 3 6 0.00 0.00 -0.07 -0.09 0.03 0.00 -0.06 -0.08 -0.00 + 4 6 -0.00 -0.00 0.07 -0.00 -0.11 -0.00 0.08 0.01 -0.00 + 5 6 -0.00 0.00 -0.06 0.07 0.04 -0.00 -0.07 0.09 0.00 + 6 6 0.00 0.00 0.07 -0.09 0.03 0.00 -0.06 -0.08 0.00 + 7 1 -0.00 -0.00 0.41 0.12 -0.15 0.00 0.51 -0.10 0.00 + 8 1 -0.00 0.00 -0.40 0.40 0.36 0.00 0.00 0.17 -0.00 + 9 1 0.00 0.00 0.41 -0.18 0.33 -0.00 0.03 -0.41 0.00 + 10 1 -0.00 -0.00 -0.41 0.12 -0.15 0.00 0.51 -0.10 0.00 + 11 1 -0.00 -0.00 0.40 0.40 0.36 0.00 0.00 0.17 -0.00 + 12 1 0.00 0.00 -0.41 -0.18 0.33 -0.00 0.03 -0.41 -0.00 + 16 17 18 + A A A + Frequencies -- 1167.0031 1200.9637 1202.7464 + Red. masses -- 1.1459 1.1219 1.1232 + Frc consts -- 0.9195 0.9534 0.9574 + IR Inten -- 0.0000 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.04 -0.01 -0.00 0.02 -0.01 -0.00 0.05 -0.01 -0.00 + 2 6 -0.03 -0.03 0.00 -0.04 -0.04 0.00 -0.00 -0.01 -0.00 + 3 6 -0.01 0.04 0.00 -0.01 0.03 0.00 0.01 -0.05 -0.00 + 4 6 0.04 -0.01 -0.00 -0.02 0.01 -0.00 -0.05 0.01 0.00 + 5 6 -0.03 -0.03 0.00 0.04 0.04 -0.00 0.00 0.01 -0.00 + 6 6 -0.01 0.04 0.00 0.01 -0.03 -0.00 -0.01 0.05 0.00 + 7 1 0.39 -0.10 0.00 0.20 -0.06 0.00 0.52 -0.13 0.00 + 8 1 -0.28 -0.29 -0.00 -0.40 -0.41 -0.00 -0.05 -0.06 -0.00 + 9 1 -0.11 0.39 -0.00 -0.10 0.34 -0.00 0.12 -0.44 0.00 + 10 1 0.39 -0.10 0.00 -0.20 0.06 -0.00 -0.51 0.13 -0.00 + 11 1 -0.28 -0.29 -0.00 0.40 0.41 0.00 0.05 0.06 0.00 + 12 1 -0.11 0.39 -0.00 0.10 -0.34 -0.00 -0.12 0.44 -0.00 + 19 20 21 + A A A + Frequencies -- 1325.6671 1383.3909 1526.2759 + Red. masses -- 4.9308 1.2479 2.1063 + Frc consts -- 5.1055 1.4071 2.8909 + IR Inten -- 0.0003 0.0000 7.7298 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.24 -0.06 0.00 -0.06 0.02 0.00 0.03 -0.10 -0.00 + 2 6 -0.17 -0.17 0.00 -0.04 -0.04 0.00 0.12 0.10 -0.00 + 3 6 -0.06 0.24 -0.00 0.02 -0.06 -0.00 -0.10 0.07 0.00 + 4 6 0.24 -0.06 -0.00 0.06 -0.02 -0.00 0.03 -0.10 0.00 + 5 6 -0.17 -0.17 -0.00 0.04 0.04 -0.00 0.12 0.10 0.00 + 6 6 -0.06 0.24 0.00 -0.02 0.06 0.00 -0.10 0.07 -0.00 + 7 1 -0.32 0.08 0.00 0.39 -0.10 0.00 -0.22 -0.06 -0.00 + 8 1 0.23 0.23 -0.00 0.28 0.28 -0.00 -0.36 -0.39 0.00 + 9 1 0.09 -0.32 -0.00 -0.11 0.39 -0.00 -0.00 -0.35 0.00 + 10 1 -0.32 0.08 0.00 -0.39 0.10 0.00 -0.22 -0.06 0.00 + 11 1 0.23 0.23 -0.00 -0.28 -0.28 -0.00 -0.36 -0.39 -0.00 + 12 1 0.09 -0.32 -0.00 0.11 -0.39 -0.00 -0.00 -0.35 -0.00 + 22 23 24 + A A A + Frequencies -- 1527.0806 1668.9296 1669.7453 + Red. masses -- 2.0923 5.6596 5.7036 + Frc consts -- 2.8747 9.2877 9.3691 + IR Inten -- 7.6743 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.15 -0.00 0.00 0.26 -0.15 0.00 0.21 0.08 0.00 + 2 6 -0.05 0.08 -0.00 -0.10 0.12 0.00 -0.25 -0.24 0.00 + 3 6 -0.03 -0.13 0.00 0.15 -0.27 -0.00 0.09 0.19 -0.00 + 4 6 0.15 -0.00 -0.00 -0.26 0.15 -0.00 -0.21 -0.08 0.00 + 5 6 -0.05 0.08 0.00 0.10 -0.12 -0.00 0.25 0.24 0.00 + 6 6 -0.03 -0.13 -0.00 -0.15 0.27 -0.00 -0.09 -0.19 -0.00 + 7 1 -0.47 0.17 -0.00 -0.35 -0.01 -0.00 -0.17 0.20 0.00 + 8 1 -0.14 0.03 0.00 -0.14 0.11 -0.00 0.27 0.29 -0.00 + 9 1 -0.18 0.38 0.00 -0.02 0.36 0.00 0.20 -0.14 0.00 + 10 1 -0.47 0.17 0.00 0.35 0.00 -0.00 0.17 -0.20 -0.00 + 11 1 -0.14 0.02 0.00 0.14 -0.11 0.00 -0.27 -0.29 0.00 + 12 1 -0.18 0.38 0.00 0.02 -0.37 -0.00 -0.20 0.14 -0.00 + 25 26 27 + A A A + Frequencies -- 3198.1403 3207.6502 3208.0524 + Red. masses -- 1.0842 1.0882 1.0882 + Frc consts -- 6.5335 6.5970 6.5986 + IR Inten -- 0.0020 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.03 -0.00 0.01 0.04 0.00 -0.01 -0.03 -0.00 + 2 6 -0.02 0.02 0.00 0.03 -0.03 -0.00 0.02 -0.02 -0.00 + 3 6 0.03 0.01 -0.00 -0.00 0.00 0.00 -0.05 -0.01 0.00 + 4 6 -0.01 -0.03 0.00 -0.01 -0.04 0.00 0.01 0.03 -0.00 + 5 6 -0.02 0.02 0.00 -0.03 0.03 0.00 -0.02 0.02 0.00 + 6 6 0.03 0.01 -0.00 0.00 -0.00 -0.00 0.05 0.01 -0.00 + 7 1 0.10 0.40 0.00 -0.12 -0.47 -0.00 0.08 0.30 0.00 + 8 1 0.29 -0.29 -0.00 -0.36 0.36 0.00 -0.20 0.19 0.00 + 9 1 -0.39 -0.11 0.00 0.02 0.00 -0.00 0.55 0.15 -0.00 + 10 1 0.10 0.40 -0.00 0.12 0.47 -0.00 -0.08 -0.30 0.00 + 11 1 0.29 -0.29 -0.00 0.36 -0.36 -0.00 0.20 -0.19 -0.00 + 12 1 -0.39 -0.11 0.00 -0.02 -0.00 0.00 -0.55 -0.15 0.00 + 28 29 30 + A A A + Frequencies -- 3222.7012 3223.1440 3232.5073 + Red. masses -- 1.0955 1.0956 1.0998 + Frc consts -- 6.7038 6.7058 6.7710 + IR Inten -- 24.9579 24.8272 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.04 -0.00 -0.00 -0.03 -0.00 0.01 0.04 0.00 + 2 6 0.03 -0.03 -0.00 -0.01 0.02 0.00 -0.03 0.03 0.00 + 3 6 0.00 0.00 -0.00 -0.05 -0.01 0.00 -0.04 -0.01 0.00 + 4 6 -0.01 -0.04 0.00 -0.00 -0.03 0.00 -0.01 -0.04 0.00 + 5 6 0.03 -0.03 -0.00 -0.01 0.02 0.00 0.03 -0.03 -0.00 + 6 6 0.00 0.00 -0.00 -0.05 -0.01 0.00 0.04 0.01 -0.00 + 7 1 0.12 0.45 0.00 0.08 0.32 0.00 -0.10 -0.39 -0.00 + 8 1 -0.38 0.37 0.00 0.16 -0.17 -0.00 0.29 -0.28 -0.00 + 9 1 -0.06 -0.02 0.00 0.56 0.15 -0.00 0.40 0.11 -0.00 + 10 1 0.12 0.45 -0.00 0.08 0.32 -0.00 0.10 0.39 -0.00 + 11 1 -0.38 0.37 0.00 0.16 -0.16 -0.00 -0.29 0.28 0.00 + 12 1 -0.06 -0.02 0.00 0.56 0.15 -0.00 -0.40 -0.11 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 1 and mass 1.00783 + Atom 12 has atomic number 1 and mass 1.00783 + Molecular mass: 78.04695 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 313.73913 313.75895 627.49808 + X 0.99974 0.02268 -0.00000 + Y -0.02268 0.99974 0.00000 + Z 0.00000 -0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.27607 0.27605 0.13803 + Rotational constants (GHZ): 5.75236 5.75200 2.87609 + Zero-point vibrational energy 266164.8 (Joules/Mol) + 63.61492 (Kcal/Mol) + Warning -- explicit consideration of 3 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 594.93 595.55 892.31 893.22 1001.25 + (Kelvin) 1055.45 1267.89 1272.18 1456.06 1458.66 + 1469.81 1486.03 1502.42 1544.56 1545.15 + 1679.06 1727.92 1730.48 1907.34 1990.39 + 2195.97 2197.13 2401.22 2402.39 4601.41 + 4615.09 4615.67 4636.75 4637.39 4650.86 + + Zero-point correction= 0.101377 (Hartree/Particle) + Thermal correction to Energy= 0.105736 + Thermal correction to Enthalpy= 0.106680 + Thermal correction to Gibbs Free Energy= 0.073938 + Sum of electronic and zero-point Energies= -232.125824 + Sum of electronic and thermal Energies= -232.121465 + Sum of electronic and thermal Enthalpies= -232.120521 + Sum of electronic and thermal Free Energies= -232.153263 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 66.350 16.934 68.912 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 38.979 + Rotational 0.889 2.981 25.627 + Vibrational 64.573 10.972 4.305 + Vibration 1 0.777 1.441 0.914 + Vibration 2 0.778 1.440 0.913 + Vibration 3 0.980 0.989 0.416 + Q Log10(Q) Ln(Q) + Total Bot 0.979050D-34 -34.009195 -78.309065 + Total V=0 0.417701D+13 12.620865 29.060616 + Vib (Bot) 0.406053D-46 -46.391417 -106.820185 + Vib (Bot) 1 0.426741D+00 -0.369836 -0.851579 + Vib (Bot) 2 0.426162D+00 -0.370425 -0.852935 + Vib (Bot) 3 0.235754D+00 -0.627541 -1.444965 + Vib (V=0) 0.173238D+01 0.238643 0.549496 + Vib (V=0) 1 0.115735D+01 0.063464 0.146132 + Vib (V=0) 2 0.115697D+01 0.063323 0.145808 + Vib (V=0) 3 0.105279D+01 0.022343 0.051447 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.271012D+08 7.432988 17.115087 + Rotational 0.889681D+05 4.949234 11.396033 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000105345 0.000126023 -0.000000181 + 2 6 -0.000160683 0.000042386 -0.000001990 + 3 6 -0.000144217 0.000109549 -0.000001018 + 4 6 -0.000020315 -0.000175000 -0.000000214 + 5 6 0.000076648 -0.000090231 0.000000359 + 6 6 0.000144059 -0.000012221 0.000001673 + 7 1 -0.000016319 -0.000025316 0.000000192 + 8 1 0.000018177 -0.000020330 0.000000949 + 9 1 0.000026250 -0.000013091 0.000000866 + 10 1 0.000007191 0.000030154 0.000000254 + 11 1 -0.000009709 0.000025009 -0.000000298 + 12 1 -0.000026428 0.000003068 -0.000000591 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000175000 RMS 0.000066303 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000163084 RMS 0.000041637 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.01742 0.01753 0.01895 0.02455 0.02466 + Eigenvalues --- 0.02673 0.02930 0.02933 0.03013 0.10686 + Eigenvalues --- 0.11135 0.11194 0.12058 0.12556 0.12600 + Eigenvalues --- 0.19266 0.19332 0.19337 0.27024 0.36235 + Eigenvalues --- 0.36247 0.36518 0.36519 0.36533 0.36697 + Eigenvalues --- 0.42654 0.42724 0.48465 0.48526 0.52863 + Angle between quadratic step and forces= 25.28 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00009880 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62407 -0.00016 0.00000 -0.00037 -0.00037 2.62370 + R2 2.62385 -0.00011 0.00000 -0.00017 -0.00017 2.62367 + R3 2.04430 0.00003 0.00000 0.00009 0.00009 2.04439 + R4 2.62376 -0.00004 0.00000 -0.00000 -0.00000 2.62376 + R5 2.04431 0.00003 0.00000 0.00008 0.00008 2.04438 + R6 2.62406 -0.00016 0.00000 -0.00039 -0.00039 2.62367 + R7 2.04431 0.00003 0.00000 0.00008 0.00008 2.04439 + R8 2.62386 -0.00011 0.00000 -0.00016 -0.00016 2.62370 + R9 2.04430 0.00003 0.00000 0.00009 0.00009 2.04439 + R10 2.62398 -0.00009 0.00000 -0.00021 -0.00021 2.62376 + R11 2.04431 0.00003 0.00000 0.00008 0.00008 2.04438 + R12 2.04431 0.00003 0.00000 0.00008 0.00008 2.04439 + A1 2.09441 -0.00001 0.00000 -0.00002 -0.00002 2.09439 + A2 2.09435 -0.00000 0.00000 0.00001 0.00001 2.09435 + A3 2.09443 0.00001 0.00000 0.00001 0.00001 2.09444 + A4 2.09440 -0.00000 0.00000 -0.00002 -0.00002 2.09438 + A5 2.09432 0.00001 0.00000 0.00015 0.00015 2.09447 + A6 2.09446 -0.00001 0.00000 -0.00013 -0.00013 2.09433 + A7 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441 + A8 2.09449 -0.00001 0.00000 -0.00013 -0.00013 2.09435 + A9 2.09433 0.00000 0.00000 0.00009 0.00009 2.09442 + A10 2.09441 -0.00001 0.00000 -0.00002 -0.00002 2.09439 + A11 2.09429 0.00002 0.00000 0.00015 0.00015 2.09444 + A12 2.09448 -0.00001 0.00000 -0.00013 -0.00013 2.09435 + A13 2.09440 -0.00000 0.00000 -0.00003 -0.00003 2.09438 + A14 2.09445 0.00000 0.00000 0.00003 0.00003 2.09447 + A15 2.09433 0.00000 0.00000 -0.00000 -0.00000 2.09433 + A16 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441 + A17 2.09446 -0.00001 0.00000 -0.00004 -0.00004 2.09442 + A18 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 + D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 + D2 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14159 + D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 + D4 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 + D5 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 + D6 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 + D7 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D8 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 + D9 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 + D10 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 -3.14159 + D11 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 + D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D13 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 + D14 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 + D15 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 + D16 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 + D17 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 + D18 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 + D19 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 + D20 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 + D21 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 + D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 + D23 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 + D24 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 + Item Value Threshold Converged? + Maximum Force 0.000163 0.000450 YES + RMS Force 0.000042 0.000300 YES + Maximum Displacement 0.000279 0.001800 YES + RMS Displacement 0.000099 0.001200 YES + Predicted change in Energy=-1.015969D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3886 -DE/DX = -0.0002 ! + ! R2 R(1,6) 1.3885 -DE/DX = -0.0001 ! + ! R3 R(1,7) 1.0818 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.3884 -DE/DX = 0.0 ! + ! R5 R(2,8) 1.0818 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.3886 -DE/DX = -0.0002 ! + ! R7 R(3,9) 1.0818 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.3885 -DE/DX = -0.0001 ! + ! R9 R(4,10) 1.0818 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.3885 -DE/DX = -0.0001 ! + ! R11 R(5,11) 1.0818 -DE/DX = 0.0 ! + ! R12 R(6,12) 1.0818 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 120.001 -DE/DX = 0.0 ! + ! A2 A(2,1,7) 119.9972 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 120.0018 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 120.0005 -DE/DX = 0.0 ! + ! A5 A(1,2,8) 119.9957 -DE/DX = 0.0 ! + ! A6 A(3,2,8) 120.0038 -DE/DX = 0.0 ! + ! A7 A(2,3,4) 119.9985 -DE/DX = 0.0 ! + ! A8 A(2,3,9) 120.0054 -DE/DX = 0.0 ! + ! A9 A(4,3,9) 119.9961 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 120.001 -DE/DX = 0.0 ! + ! A11 A(3,4,10) 119.9941 -DE/DX = 0.0 ! + ! A12 A(5,4,10) 120.0048 -DE/DX = 0.0 ! + ! A13 A(4,5,6) 120.0005 -DE/DX = 0.0 ! + ! A14 A(4,5,11) 120.0031 -DE/DX = 0.0 ! + ! A15 A(6,5,11) 119.9964 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 119.9985 -DE/DX = 0.0 ! + ! A17 A(1,6,12) 120.0036 -DE/DX = 0.0 ! + ! A18 A(5,6,12) 119.9979 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! + ! D2 D(6,1,2,8) 180.0014 -DE/DX = 0.0 ! + ! D3 D(7,1,2,3) 179.9994 -DE/DX = 0.0 ! + ! D4 D(7,1,2,8) 0.001 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! + ! D6 D(2,1,6,12) 180.0006 -DE/DX = 0.0 ! + ! D7 D(7,1,6,5) 180.0001 -DE/DX = 0.0 ! + ! D8 D(7,1,6,12) 0.001 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) 0.0004 -DE/DX = 0.0 ! + ! D10 D(1,2,3,9) -179.9985 -DE/DX = 0.0 ! + ! D11 D(8,2,3,4) -180.0012 -DE/DX = 0.0 ! + ! D12 D(8,2,3,9) -0.0001 -DE/DX = 0.0 ! + ! D13 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! + ! D14 D(2,3,4,10) 180.0003 -DE/DX = 0.0 ! + ! D15 D(9,3,4,5) 179.9987 -DE/DX = 0.0 ! + ! D16 D(9,3,4,10) -0.0008 -DE/DX = 0.0 ! + ! D17 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! + ! D18 D(3,4,5,11) 179.9997 -DE/DX = 0.0 ! + ! D19 D(10,4,5,6) 179.9993 -DE/DX = 0.0 ! + ! D20 D(10,4,5,11) -0.0008 -DE/DX = 0.0 ! + ! D21 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! + ! D22 D(4,5,6,12) -180.0004 -DE/DX = 0.0 ! + ! D23 D(11,5,6,1) -179.9995 -DE/DX = 0.0 ! + ! D24 D(11,5,6,12) -0.0003 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.107894D-04 0.274239D-04 0.914764D-04 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z -0.107894D-04 -0.274239D-04 -0.914764D-04 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.644158D+02 0.954543D+01 0.106207D+02 + aniso 0.378643D+02 0.561091D+01 0.624297D+01 + xx 0.770439D+02 0.114167D+02 0.127028D+02 + yx -0.103955D-01 -0.154045D-02 -0.171399D-02 + yy 0.770304D+02 0.114147D+02 0.127006D+02 + zx 0.122066D-01 0.180883D-02 0.201259D-02 + zy -0.243052D-01 -0.360165D-02 -0.400738D-02 + zz 0.391729D+02 0.580483D+01 0.645874D+01 + + ---------------------------------------------------------------------- + + 6 -1.88650342 3.57457543 -2.75658308 + 6 0.64142265 3.76047997 -2.07777637 + 6 1.74374127 1.89348904 -0.60015019 + 6 0.31821611 -0.15961665 0.19880258 + 6 -2.20950179 -0.34550917 -0.47995614 + 6 -3.31191432 1.52164057 -1.95768794 + 1 -2.74527649 5.02930582 -3.90786252 + 1 1.75183584 5.36006814 -2.70027121 + 1 3.71312034 2.03819099 -0.07119293 + 1 1.17721915 -1.61419960 1.35009677 + 1 -3.32013331 -1.94498579 0.14243577 + 1 -5.28131929 1.37672118 -2.48648905 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.130598D-04 0.331946D-04 0.110725D-03 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.130598D-04 0.331946D-04 0.110725D-03 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.644158D+02 0.954543D+01 0.106207D+02 + aniso 0.378643D+02 0.561091D+01 0.624297D+01 + xx 0.745123D+02 0.110416D+02 0.122854D+02 + yx 0.491453D+01 0.728258D+00 0.810296D+00 + yy 0.675306D+02 0.100070D+02 0.111343D+02 + zx 0.808497D+01 0.119807D+01 0.133303D+01 + zy -0.156618D+02 -0.232083D+01 -0.258228D+01 + zz 0.512044D+02 0.758771D+01 0.844247D+01 + + ---------------------------------------------------------------------- + 1\1\GINC-SHAS0607\Freq\RM062X\def2TZVPP\C6H6\JVALEGRE@COLOSTATE.EDU\04 + -Jan-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/de + f2TZVPP Freq\\Benzene\\0,1\C,-1.2051732785,-2.2913109356,0.0000590429\ + C,0.1834252845,-2.2913824449,0.0005101295\C,0.8777153167,-1.0890028275 + ,-0.0000422689\C,0.1834591109,0.1135765014,-0.001037091\C,-1.205026309 + 7,0.1136474174,-0.0014838126\C,-1.8993727251,-1.0888291571,-0.00094016 + 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MEN ARE MORTAL; BUT IDEAS + ARE IMMORTAL. + -- WALTER LIPPMANN + Job cpu time: 0 days 1 hours 14 minutes 27.8 seconds. + Elapsed time: 0 days 0 hours 3 minutes 8.5 seconds. + File lengths (MBytes): RWF= 696 Int= 0 D2E= 0 Chk= 16 Scr= 16 + Normal termination of Gaussian 16 at Fri Jan 4 17:37:07 2019. diff --git a/goodvibes/examples/media_conc/H2O.log b/goodvibes/examples/media_conc/H2O.log new file mode 100755 index 0000000..7f63ec7 --- /dev/null +++ b/goodvibes/examples/media_conc/H2O.log @@ -0,0 +1,1088 @@ + Entering Link 1 = C:\G09W\l1.exe PID= 21864. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 + 21-Mar-2019 + ****************************************** + %chk=C:\Google Drive\Rob Paton CSU\Project GoodVibes Guilian\media test\H2O.chk + ----------------------- + # opt freq b3lyp/sto-3g + ----------------------- + 1/14=-1,18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/14=-1,18=20,19=15/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; + 4/5=5,16=3/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/14=-1,18=20,19=15/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ------------------- + Title Card Required + ------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O -0.20048 0.41613 -0.05544 + H 0.75952 0.41613 -0.05544 + H -0.52093 1.32107 -0.05544 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 0.96 estimate D2E/DX2 ! + ! R2 R(1,3) 0.96 estimate D2E/DX2 ! + ! A1 A(2,1,3) 109.5 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 20 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.200477 0.416134 -0.055442 + 2 1 0 0.759523 0.416134 -0.055442 + 3 1 0 -0.520931 1.321070 -0.055442 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.960000 0.000000 + 3 H 0.960000 1.567952 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.110812 + 2 1 0 0.000000 0.783976 -0.443248 + 3 1 0 0.000000 -0.783976 -0.443248 + --------------------------------------------------------------------- + Rotational constants (GHZ): 919.6759643 407.9403261 282.5913749 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 9.1571159843 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 NBFU= 4 0 1 2 + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + The electronic state of the initial guess is 1-A1. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=886806. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -75.3100149305 A.U. after 9 cycles + Convg = 0.3393D-08 -V/T = 2.0097 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -18.82862 -0.92845 -0.45058 -0.21666 -0.14044 + Alpha virt. eigenvalues -- 0.34549 0.48114 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.857735 0.258010 0.258010 + 2 H 0.258010 0.597452 -0.042340 + 3 H 0.258010 -0.042340 0.597452 + Mulliken atomic charges: + 1 + 1 O -0.373756 + 2 H 0.186878 + 3 H 0.186878 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O 0.000000 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 17.8699 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.6464 Tot= 1.6464 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.0960 YY= -4.2164 ZZ= -5.4597 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8386 YY= 1.0409 ZZ= -0.2024 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1385 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0018 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.5670 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.2334 YYYY= -6.6026 ZZZZ= -4.7242 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.8189 XXZZ= -1.3544 YYZZ= -1.7134 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.157115984281D+00 E-N=-1.969202109042D+02 KE= 7.458763675590D+01 + Symmetry A1 KE= 6.662671184106D+01 + Symmetry A2 KE= 0.000000000000D+00 + Symmetry B1 KE= 5.057462452019D+00 + Symmetry B2 KE= 2.903462462818D+00 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.066312869 -0.093830539 0.000000000 + 2 1 0.063939823 0.025159721 0.000000000 + 3 1 0.002373045 0.068670818 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.093830539 RMS 0.050159957 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.063939823 RMS 0.058480488 + Search for a local minimum. + Step number 1 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + The second derivative matrix: + R1 R2 A1 + R1 0.55473 + R2 0.00000 0.55473 + A1 0.00000 0.00000 0.16000 + Eigenvalues --- 0.16000 0.55473 0.55473 + RFO step: Lambda=-2.53365118D-02 EMin= 1.60000000D-01 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.10054563 RMS(Int)= 0.03436358 + Iteration 2 RMS(Cart)= 0.03934246 RMS(Int)= 0.00068686 + Iteration 3 RMS(Cart)= 0.00051001 RMS(Int)= 0.00000005 + Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 2.89D-15 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.81414 0.06394 0.00000 0.11023 0.11023 1.92436 + R2 1.81414 0.06394 0.00000 0.11023 0.11023 1.92436 + A1 1.91114 -0.04564 0.00000 -0.24627 -0.24627 1.66486 + Item Value Threshold Converged? + Maximum Force 0.063940 0.000450 NO + RMS Force 0.058480 0.000300 NO + Maximum Displacement 0.135143 0.001800 NO + RMS Displacement 0.126327 0.001200 NO + Predicted change in Energy=-1.374443D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.251018 0.344619 -0.055442 + 2 1 0 0.759601 0.469696 -0.055442 + 3 1 0 -0.470468 1.339023 -0.055442 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 1.018330 0.000000 + 3 H 1.018330 1.506253 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.137083 + 2 1 0 0.000000 0.753127 -0.548333 + 3 1 0 0.000000 -0.753127 -0.548333 + --------------------------------------------------------------------- + Rotational constants (GHZ): 600.9495048 442.0445365 254.6960335 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.6657522513 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 NBFU= 4 0 1 2 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=886514. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -75.3224644174 A.U. after 9 cycles + Convg = 0.1871D-08 -V/T = 2.0112 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.002712693 -0.003838372 0.000000000 + 2 1 0.009812205 -0.004056823 0.000000000 + 3 1 -0.007099511 0.007895196 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009812205 RMS 0.005244745 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.010066912 RMS 0.009523379 + Search for a local minimum. + Step number 2 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -1.24D-02 DEPred=-1.37D-02 R= 9.06D-01 + SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7439D-01 + Trust test= 9.06D-01 RLast= 2.91D-01 DXMaxT set to 5.05D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.50953 + R2 -0.04520 0.50953 + A1 -0.01429 -0.01429 0.21342 + Use linear search instead of GDIIS. + Eigenvalues --- 0.21181 0.46594 0.55473 + RFO step: Lambda=-8.89449364D-04 EMin= 2.11807815D-01 + Quartic linear search produced a step of -0.01715. + Iteration 1 RMS(Cart)= 0.04050605 RMS(Int)= 0.00058004 + Iteration 2 RMS(Cart)= 0.00038309 RMS(Int)= 0.00000012 + Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 6.89D-15 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.92436 0.00924 -0.00189 0.02328 0.02139 1.94575 + R2 1.92436 0.00924 -0.00189 0.02328 0.02139 1.94575 + A1 1.66486 0.01007 0.00422 0.04562 0.04984 1.71470 + Item Value Threshold Converged? + Maximum Force 0.010067 0.000450 NO + RMS Force 0.009523 0.000300 NO + Maximum Displacement 0.043408 0.001800 NO + RMS Displacement 0.040528 0.001200 NO + Predicted change in Energy=-4.499476D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.246566 0.350919 -0.055442 + 2 1 0 0.778120 0.451885 -0.055442 + 3 1 0 -0.493439 1.350534 -0.055442 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 1.029648 0.000000 + 3 H 1.029648 1.557058 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.134769 + 2 1 0 0.000000 0.778529 -0.539077 + 3 1 0 0.000000 -0.778529 -0.539077 + --------------------------------------------------------------------- + Rotational constants (GHZ): 621.7653892 413.6683904 248.4028364 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.5628933817 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 NBFU= 4 0 1 2 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=886514. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -75.3227108233 A.U. after 8 cycles + Convg = 0.4824D-08 -V/T = 2.0115 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.000286874 -0.000405917 0.000000000 + 2 1 -0.003073915 0.002476758 0.000000000 + 3 1 0.003360788 -0.002070841 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003360788 RMS 0.001868262 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.005382432 RMS 0.003865786 + Search for a local minimum. + Step number 3 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 3 + DE= -2.46D-04 DEPred=-4.50D-04 R= 5.48D-01 + SS= 1.41D+00 RLast= 5.83D-02 DXNew= 8.4853D-01 1.7490D-01 + Trust test= 5.48D-01 RLast= 5.83D-02 DXMaxT set to 5.05D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.52283 + R2 -0.03191 0.52283 + A1 0.03122 0.03122 0.28319 + Use linear search instead of GDIIS. + Eigenvalues --- 0.27420 0.49991 0.55473 + RFO step: Lambda=-5.57626042D-06 EMin= 2.74200359D-01 + Quartic linear search produced a step of -0.31003. + Iteration 1 RMS(Cart)= 0.01345069 RMS(Int)= 0.00007260 + Iteration 2 RMS(Cart)= 0.00005009 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 6.41D-15 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.94575 -0.00282 -0.00663 0.00194 -0.00469 1.94107 + R2 1.94575 -0.00282 -0.00663 0.00194 -0.00469 1.94107 + A1 1.71470 -0.00538 -0.01545 -0.00303 -0.01848 1.69622 + Item Value Threshold Converged? + Maximum Force 0.005382 0.000450 NO + RMS Force 0.003866 0.000300 NO + Maximum Displacement 0.014542 0.001800 NO + RMS Displacement 0.013463 0.001200 NO + Predicted change in Energy=-6.131702D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.248692 0.347911 -0.055442 + 2 1 0 0.772550 0.458077 -0.055442 + 3 1 0 -0.485743 1.347351 -0.055442 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 1.027168 0.000000 + 3 H 1.027168 1.540815 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.135874 + 2 1 0 0.000000 0.770408 -0.543497 + 3 1 0 0.000000 -0.770408 -0.543497 + --------------------------------------------------------------------- + Rotational constants (GHZ): 611.6923941 422.4360547 249.8731390 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.5863358512 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 NBFU= 4 0 1 2 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=886514. + SCF Done: E(RB3LYP) = -75.3227738780 A.U. after 6 cycles + Convg = 0.2318D-11 -V/T = 2.0114 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 0.000015493 0.000021922 0.000000000 + 2 1 -0.000009387 -0.000009802 0.000000000 + 3 1 -0.000006106 -0.000012120 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000021922 RMS 0.000011000 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000016962 RMS 0.000012953 + Search for a local minimum. + Step number 4 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -6.31D-05 DEPred=-6.13D-05 R= 1.03D+00 + SS= 1.41D+00 RLast= 1.96D-02 DXNew= 8.4853D-01 5.8912D-02 + Trust test= 1.03D+00 RLast= 1.96D-02 DXMaxT set to 5.05D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.51992 + R2 -0.03481 0.51992 + A1 0.02876 0.02876 0.27752 + Use linear search instead of GDIIS. + Eigenvalues --- 0.26983 0.49280 0.55473 + RFO step: Lambda= 0.00000000D+00 EMin= 2.69832843D-01 + Quartic linear search produced a step of -0.00170. + Iteration 1 RMS(Cart)= 0.00003601 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 6.89D-15 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.94107 -0.00001 0.00001 -0.00003 -0.00003 1.94104 + R2 1.94107 -0.00001 0.00001 -0.00003 -0.00003 1.94104 + A1 1.69622 0.00002 0.00003 0.00003 0.00007 1.69628 + Item Value Threshold Converged? + Maximum Force 0.000017 0.000450 YES + RMS Force 0.000013 0.000300 YES + Maximum Displacement 0.000035 0.001800 YES + RMS Displacement 0.000036 0.001200 YES + Predicted change in Energy=-8.260179D-10 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0272 -DE/DX = 0.0 ! + ! R2 R(1,3) 1.0272 -DE/DX = 0.0 ! + ! A1 A(2,1,3) 97.1861 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.248692 0.347911 -0.055442 + 2 1 0 0.772550 0.458077 -0.055442 + 3 1 0 -0.485743 1.347351 -0.055442 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 1.027168 0.000000 + 3 H 1.027168 1.540815 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.135874 + 2 1 0 0.000000 0.770408 -0.543497 + 3 1 0 0.000000 -0.770408 -0.543497 + --------------------------------------------------------------------- + Rotational constants (GHZ): 611.6923941 422.4360547 249.8731390 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -18.85229 -0.91218 -0.40446 -0.25485 -0.14608 + Alpha virt. eigenvalues -- 0.30420 0.38671 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.833167 0.232514 0.232514 + 2 H 0.232514 0.656031 -0.037642 + 3 H 0.232514 -0.037642 0.656031 + Mulliken atomic charges: + 1 + 1 O -0.298194 + 2 H 0.149097 + 3 H 0.149097 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O 0.000000 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 18.7970 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.5936 Tot= 1.5936 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1630 YY= -4.5851 ZZ= -5.2859 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8183 YY= 0.7596 ZZ= 0.0588 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0665 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0571 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.4953 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.3068 YYYY= -7.0768 ZZZZ= -5.5901 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.8696 XXZZ= -1.5378 YYZZ= -1.8269 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 8.586335851242D+00 E-N=-1.957070776717D+02 KE= 7.447170894541D+01 + Symmetry A1 KE= 6.646920963434D+01 + Symmetry A2 KE= 0.000000000000D+00 + Symmetry B1 KE= 5.057462452019D+00 + Symmetry B2 KE= 2.945036859053D+00 + 1|1|UNPC-DESKTOP-NTK9DLK|FOpt|RB3LYP|STO-3G|H2O1|LEAHW|21-Mar-2019|0|| + # opt freq b3lyp/sto-3g||Title Card Required||0,1|O,-0.2486922439,0.34 + 79108346,-0.05544247|H,0.7725504618,0.4580766427,-0.05544247|H,-0.4857 + 432072,1.3473506827,-0.05544247||Version=IA32W-G09RevA.02|State=1-A1|H + F=-75.3227739|RMSD=2.318e-012|RMSF=1.100e-005|Dipole=0.3618582,0.51201 + 75,0.|Quadrupole=0.3911766,0.2172445,-0.608421,-0.2455846,0.,0.|PG=C02 + V [C2(O1),SGV(H2)]||@ + + + "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID + ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." + -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD + COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. + Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Mar 21 12:59:07 2019. + Link1: Proceeding to internal job step number 2. + ------------------------------------------------------------------ + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/STO-3G Freq + ------------------------------------------------------------------ + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/6=3,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; + 4/5=101/1; + 5/5=2,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,18=1,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + ------------------- + Title Card Required + ------------------- + Redundant internal coordinates taken from checkpoint file: + C:\Google Drive\Rob Paton CSU\Project GoodVibes Guilian\media test\H2O.chk + Charge = 0 Multiplicity = 1 + O,0,-0.2486922439,0.3479108346,-0.05544247 + H,0,0.7725504618,0.4580766427,-0.05544247 + H,0,-0.4857432072,1.3473506827,-0.05544247 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0272 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 1.0272 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 97.1861 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.248692 0.347911 -0.055442 + 2 1 0 0.772550 0.458077 -0.055442 + 3 1 0 -0.485743 1.347351 -0.055442 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 1.027168 0.000000 + 3 H 1.027168 1.540815 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.135874 + 2 1 0 0.000000 0.770408 -0.543497 + 3 1 0 0.000000 -0.770408 -0.543497 + --------------------------------------------------------------------- + Rotational constants (GHZ): 611.6923941 422.4360547 249.8731390 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.5863358512 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 NBFU= 4 0 1 2 + Initial guess read from the checkpoint file: C:\Google Drive\Rob Paton CSU\Proj + ect GoodVibes Guilian\media test\H2O.chk + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=886514. + SCF Done: E(RB3LYP) = -75.3227738780 A.U. after 1 cycles + Convg = 0.2729D-14 -V/T = 2.0114 + Range of M.O.s used for correlation: 1 7 + NBasis= 7 NAE= 5 NBE= 5 NFC= 0 NFV= 0 + NROrb= 7 NOA= 5 NOB= 5 NVA= 2 NVB= 2 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=1. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=1. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + IDoAtm=111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=801055. + There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. + 8 vectors produced by pass 0 Test12= 1.11D-16 1.11D-08 XBig12= 2.62D+00 1.14D+00. + AX will form 8 AO Fock derivatives at one time. + 2 vectors produced by pass 1 Test12= 1.11D-16 1.11D-08 XBig12= 2.05D-03 4.42D-02. + Inverted reduced A of dimension 10 with in-core refinement. + Isotropic polarizability for W= 0.000000 2.91 Bohr**3. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -18.85229 -0.91218 -0.40446 -0.25485 -0.14608 + Alpha virt. eigenvalues -- 0.30420 0.38671 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.833167 0.232514 0.232514 + 2 H 0.232514 0.656031 -0.037642 + 3 H 0.232514 -0.037642 0.656031 + Mulliken atomic charges: + 1 + 1 O -0.298194 + 2 H 0.149097 + 3 H 0.149097 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O 0.000000 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 O -0.093149 + 2 H 0.046574 + 3 H 0.046574 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 O 0.000000 + 2 H 0.000000 + 3 H 0.000000 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 18.7970 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.5936 Tot= 1.5936 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1630 YY= -4.5851 ZZ= -5.2859 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8183 YY= 0.7596 ZZ= 0.0588 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0665 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0571 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.4953 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.3068 YYYY= -7.0768 ZZZZ= -5.5901 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.8696 XXZZ= -1.5378 YYZZ= -1.8269 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 8.586335851242D+00 E-N=-1.957070776717D+02 KE= 7.447170894541D+01 + Symmetry A1 KE= 6.646920963434D+01 + Symmetry A2 KE= 0.000000000000D+00 + Symmetry B1 KE= 5.057462452019D+00 + Symmetry B2 KE= 2.945036859053D+00 + Exact polarizability: 0.033 0.000 5.646 0.000 0.000 3.051 + Approx polarizability: 0.030 0.000 7.097 0.000 0.000 5.373 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -45.4269 -37.6669 0.0006 0.0011 0.0016 10.5744 + Low frequencies --- 2016.9478 3611.8777 3836.4905 + Diagonal vibrational polarizability: + 0.0000000 0.0980762 0.1614211 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A1 A1 B2 + Frequencies -- 2016.9478 3611.8777 3836.4905 + Red. masses -- 1.0771 1.0504 1.0745 + Frc consts -- 2.5816 8.0739 9.3178 + IR Inten -- 2.7107 69.5590 53.6412 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.07 0.00 + 2 1 0.00 -0.45 -0.54 0.00 0.57 -0.42 0.00 -0.53 0.47 + 3 1 0.00 0.45 -0.54 0.00 -0.57 -0.42 0.00 -0.53 -0.47 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 8 and mass 15.99491 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Molecular mass: 18.01056 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 2.95041 4.27222 7.22263 + X 0.00000 0.00000 1.00000 + Y 1.00000 0.00000 0.00000 + Z 0.00000 1.00000 0.00000 + This molecule is an asymmetric top. + Rotational symmetry number 2. + Rotational temperatures (Kelvin) 29.35657 20.27371 11.99201 + Rotational constants (GHZ): 611.69239 422.43605 249.87314 + Zero-point vibrational energy 56615.2 (Joules/Mol) + 13.53135 (Kcal/Mol) + Vibrational temperatures: 2901.93 5196.68 5519.85 + (Kelvin) + + Zero-point correction= 0.021564 (Hartree/Particle) + Thermal correction to Energy= 0.024397 + Thermal correction to Enthalpy= 0.025341 + Thermal correction to Gibbs Free Energy= 0.003714 + Sum of electronic and zero-point Energies= -75.301210 + Sum of electronic and thermal Energies= -75.298377 + Sum of electronic and thermal Enthalpies= -75.297433 + Sum of electronic and thermal Free Energies= -75.319060 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 15.309 5.973 45.518 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 34.608 + Rotational 0.889 2.981 10.908 + Vibrational 13.532 0.011 0.001 + Q Log10(Q) Ln(Q) + Total Bot 0.195735D-01 -1.708331 -3.933578 + Total V=0 0.162257D+09 8.210204 18.904693 + Vib (Bot) 0.120640D-09 -9.918510 -22.838212 + Vib (V=0) 0.100006D+01 0.000026 0.000059 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.300432D+07 6.477746 14.915562 + Rotational 0.540048D+02 1.732432 3.989072 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 0.000015493 0.000021922 0.000000000 + 2 1 -0.000009387 -0.000009802 0.000000000 + 3 1 -0.000006106 -0.000012120 0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000021922 RMS 0.000011000 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000016962 RMS 0.000012953 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + The second derivative matrix: + R1 R2 A1 + R1 0.49863 + R2 -0.02560 0.49863 + A1 0.03373 0.03373 0.27783 + Eigenvalues --- 0.26680 0.48407 0.52423 + Angle between quadratic step and forces= 11.62 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00003681 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 7.87D-15 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.94107 -0.00001 0.00000 -0.00003 -0.00003 1.94104 + R2 1.94107 -0.00001 0.00000 -0.00003 -0.00003 1.94104 + A1 1.69622 0.00002 0.00000 0.00007 0.00007 1.69629 + Item Value Threshold Converged? + Maximum Force 0.000017 0.000450 YES + RMS Force 0.000013 0.000300 YES + Maximum Displacement 0.000036 0.001800 YES + RMS Displacement 0.000037 0.001200 YES + Predicted change in Energy=-8.508354D-10 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0272 -DE/DX = 0.0 ! + ! R2 R(1,3) 1.0272 -DE/DX = 0.0 ! + ! A1 A(2,1,3) 97.1861 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + 1|1|UNPC-DESKTOP-NTK9DLK|Freq|RB3LYP|STO-3G|H2O1|LEAHW|21-Mar-2019|0|| + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/STO-3G Freq||Ti + tle Card Required||0,1|O,-0.2486922439,0.3479108346,-0.05544247|H,0.77 + 25504618,0.4580766427,-0.05544247|H,-0.4857432072,1.3473506827,-0.0554 + 4247||Version=IA32W-G09RevA.02|State=1-A1|HF=-75.3227739|RMSD=2.729e-0 + 15|RMSF=1.100e-005|ZeroPoint=0.0215636|Thermal=0.0243967|Dipole=0.3618 + 582,0.5120175,0.|DipoleDeriv=0.0835756,0.0589816,0.,0.0589816,0.125348 + 5,0.,0.,0.,-0.4883702,-0.23293,-0.0661663,0.,-0.1281893,0.128468,0.,0. + ,0.,0.2441851,0.1493544,0.0071847,0.,0.0692077,-0.2538165,0.,0.,0.,0.2 + 441851|Polar=4.7813808,-1.2230008,3.9152062,0.,0.,0.0325412|PG=C02V [C + 2(O1),SGV(H2)]|NImag=0||0.56353118,-0.03724123,0.53715556,0.,0.,-0.000 + 13979,-0.47839276,0.00043339,0.,0.49744110,-0.10245082,-0.07195061,0., + 0.02830947,0.07492250,0.,0.,0.00006990,0.,0.,-0.00006200,-0.08513842,0 + .03680785,0.,-0.01904834,0.07414135,0.,0.10418676,0.13969205,-0.465204 + 95,0.,-0.02874286,-0.00297189,0.,-0.11094919,0.46817683,0.,0.,0.000069 + 90,0.,0.,-0.00000789,0.,0.,-0.00006200||-0.00001549,-0.00002192,0.,0.0 + 0000939,0.00000980,0.,0.00000611,0.00001212,0.|||@ + + + "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID + ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." + -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD + COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. + Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Mar 21 12:59:09 2019. diff --git a/goodvibes/examples/media_conc/MeOH.log b/goodvibes/examples/media_conc/MeOH.log new file mode 100755 index 0000000..09c15c9 --- /dev/null +++ b/goodvibes/examples/media_conc/MeOH.log @@ -0,0 +1,958 @@ + Entering Link 1 = C:\G09W\l1.exe PID= 26556. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 + 21-Mar-2019 + ****************************************** + %chk=C:\Google Drive\Rob Paton CSU\Project GoodVibes Guilian\media test\MeOH.chk + ----------------------------------------- + # opt freq b3lyp/sto-3g geom=connectivity + ----------------------------------------- + 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/14=-1,18=20,19=15/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; + 4/5=5,16=3/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/14=-1,18=20,19=15/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ------------------- + Title Card Required + ------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0.68068 -0.01552 0. + H 1.10282 1.00718 -0.00058 + H 1.0664 -0.54563 0.89946 + H 1.06632 -0.54662 -0.8989 + O -0.77996 0.12912 0. + H -1.07994 -0.85472 0.00001 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.1064 estimate D2E/DX2 ! + ! R2 R(1,3) 1.113 estimate D2E/DX2 ! + ! R3 R(1,4) 1.113 estimate D2E/DX2 ! + ! R4 R(1,5) 1.4678 estimate D2E/DX2 ! + ! R5 R(5,6) 1.0286 estimate D2E/DX2 ! + ! A1 A(2,1,3) 107.9654 estimate D2E/DX2 ! + ! A2 A(2,1,4) 107.9662 estimate D2E/DX2 ! + ! A3 A(2,1,5) 106.7739 estimate D2E/DX2 ! + ! A4 A(3,1,4) 107.7775 estimate D2E/DX2 ! + ! A5 A(3,1,5) 113.0663 estimate D2E/DX2 ! + ! A6 A(4,1,5) 113.0679 estimate D2E/DX2 ! + ! A7 A(1,5,6) 101.3017 estimate D2E/DX2 ! + ! D1 D(2,1,5,6) 179.9692 estimate D2E/DX2 ! + ! D2 D(3,1,5,6) -61.4433 estimate D2E/DX2 ! + ! D3 D(4,1,5,6) 61.3798 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 25 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.680681 -0.015524 -0.000002 + 2 1 0 1.102821 1.007184 -0.000577 + 3 1 0 1.066403 -0.545634 0.899463 + 4 1 0 1.066324 -0.546624 -0.898904 + 5 8 0 -0.779961 0.129117 0.000003 + 6 1 0 -1.079944 -0.854720 0.000008 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.106406 0.000000 + 3 H 1.113030 1.795172 0.000000 + 4 H 1.113020 1.795172 1.798367 0.000000 + 5 O 1.467786 2.077467 2.161800 2.161811 0.000000 + 6 H 1.950397 2.868998 2.347628 2.347218 1.028555 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group C1[X(CH4O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.680681 -0.015524 -0.000002 + 2 1 0 1.102821 1.007184 -0.000577 + 3 1 0 1.066403 -0.545634 0.899463 + 4 1 0 1.066324 -0.546624 -0.898904 + 5 8 0 -0.779961 0.129117 0.000003 + 6 1 0 -1.079944 -0.854720 0.000008 + --------------------------------------------------------------------- + Rotational constants (GHZ): 120.4733728 23.4973903 22.5179446 + Standard basis: STO-3G (5D, 7F) + There are 14 symmetry adapted basis functions of A symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 14 basis functions, 42 primitive gaussians, 14 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 39.0975612907 Hartrees. + NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + One-electron integrals computed using PRISM. + NBasis= 14 RedAO= T NBF= 14 + NBsUse= 14 1.00D-06 NBFU= 14 + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) + The electronic state of the initial guess is 1-A. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=927997. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -114.179050125 A.U. after 11 cycles + Convg = 0.3915D-08 -V/T = 2.0151 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -18.87393 -10.04292 -0.93227 -0.63125 -0.42547 + Alpha occ. eigenvalues -- -0.38619 -0.35051 -0.23896 -0.14296 + Alpha virt. eigenvalues -- 0.29402 0.36055 0.43334 0.44207 0.45883 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.810988 0.373775 0.366922 0.366929 0.251455 -0.034249 + 2 H 0.373775 0.603478 -0.021778 -0.021774 -0.017624 0.003579 + 3 H 0.366922 -0.021778 0.633544 -0.026514 -0.013445 -0.003655 + 4 H 0.366929 -0.021774 -0.026514 0.633533 -0.013439 -0.003665 + 5 O 0.251455 -0.017624 -0.013445 -0.013439 7.799571 0.232007 + 6 H -0.034249 0.003579 -0.003655 -0.003665 0.232007 0.641838 + Mulliken atomic charges: + 1 + 1 C -0.135819 + 2 H 0.080344 + 3 H 0.064926 + 4 H 0.064929 + 5 O -0.238525 + 6 H 0.164145 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.074380 + 5 O -0.074380 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 85.0396 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.6478 Y= -1.2100 Z= -0.0001 Tot= 1.3725 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.1019 YY= -11.1895 ZZ= -12.3326 + XY= 1.4445 XZ= -0.0001 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2272 YY= 0.6851 ZZ= -0.4580 + XY= 1.4445 XZ= -0.0001 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -4.9602 YYY= 0.2504 ZZZ= 0.0007 XYY= -1.8856 + XXY= -1.1467 XXZ= 0.0000 XZZ= -0.9930 YZZ= -0.3737 + YYZ= -0.0008 XYZ= -0.0001 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -58.1630 YYYY= -17.6281 ZZZZ= -15.5073 XXXY= 1.3360 + XXXZ= 0.0000 YYYX= 1.3017 YYYZ= 0.0000 ZZZX= 0.0010 + ZZZY= 0.0000 XXYY= -11.4967 XXZZ= -12.1859 YYZZ= -5.6350 + XXYZ= -0.0001 YYXZ= -0.0011 ZZXY= -0.6270 + N-N= 3.909756129072D+01 E-N=-3.459779463382D+02 KE= 1.124826257674D+02 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000185332 0.000034886 0.000004693 + 2 1 0.000012736 0.000029717 0.000001034 + 3 1 -0.000065097 -0.000012705 -0.000002999 + 4 1 -0.000064512 -0.000011286 -0.000001343 + 5 8 -0.000075719 -0.000023713 -0.000005927 + 6 1 0.000007260 -0.000016900 0.000004543 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000185332 RMS 0.000053760 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000083721 RMS 0.000044872 + Search for a local minimum. + Step number 1 out of a maximum of 25 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- first step. + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.32984 + R2 0.00000 0.32281 + R3 0.00000 0.00000 0.32282 + R4 0.00000 0.00000 0.00000 0.36007 + R5 0.00000 0.00000 0.00000 0.00000 0.43001 + A1 0.00000 0.00000 0.00000 0.00000 0.00000 + A2 0.00000 0.00000 0.00000 0.00000 0.00000 + A3 0.00000 0.00000 0.00000 0.00000 0.00000 + A4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 0.00000 0.00000 0.00000 0.00000 0.00000 + A6 0.00000 0.00000 0.00000 0.00000 0.00000 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + A1 A2 A3 A4 A5 + A1 0.16000 + A2 0.00000 0.16000 + A3 0.00000 0.00000 0.16000 + A4 0.00000 0.00000 0.00000 0.16000 + A5 0.00000 0.00000 0.00000 0.00000 0.16000 + A6 0.00000 0.00000 0.00000 0.00000 0.00000 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + A6 A7 D1 D2 D3 + A6 0.16000 + A7 0.00000 0.16000 + D1 0.00000 0.00000 0.00795 + D2 0.00000 0.00000 0.00000 0.00795 + D3 0.00000 0.00000 0.00000 0.00000 0.00795 + Eigenvalues --- 0.00795 0.09458 0.10213 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.32281 0.32282 0.32984 + Eigenvalues --- 0.36007 0.430011000.000001000.000001000.00000 + RFO step: Lambda=-1.93847597D-07 EMin= 7.95099993D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00042136 RMS(Int)= 0.00000018 + Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.09080 0.00003 0.00000 0.00010 0.00010 2.09090 + R2 2.10332 -0.00002 0.00000 -0.00006 -0.00006 2.10326 + R3 2.10330 -0.00002 0.00000 -0.00005 -0.00005 2.10325 + R4 2.77371 0.00006 0.00000 0.00018 0.00018 2.77389 + R5 1.94369 0.00001 0.00000 0.00003 0.00003 1.94372 + A1 1.88435 0.00004 0.00000 0.00035 0.00035 1.88471 + A2 1.88437 0.00004 0.00000 0.00035 0.00035 1.88471 + A3 1.86356 0.00005 0.00000 0.00038 0.00038 1.86394 + A4 1.88107 0.00005 0.00000 0.00013 0.00013 1.88121 + A5 1.97338 -0.00008 0.00000 -0.00056 -0.00056 1.97282 + A6 1.97341 -0.00008 0.00000 -0.00057 -0.00057 1.97283 + A7 1.76805 -0.00002 0.00000 -0.00014 -0.00014 1.76791 + D1 3.14106 0.00000 0.00000 0.00036 0.00036 3.14141 + D2 -1.07239 0.00004 0.00000 0.00072 0.00072 -1.07167 + D3 1.07128 -0.00003 0.00000 0.00001 0.00001 1.07129 + Item Value Threshold Converged? + Maximum Force 0.000084 0.000450 YES + RMS Force 0.000045 0.000300 YES + Maximum Displacement 0.000864 0.001800 YES + RMS Displacement 0.000421 0.001200 YES + Predicted change in Energy=-9.690117D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.1064 -DE/DX = 0.0 ! + ! R2 R(1,3) 1.113 -DE/DX = 0.0 ! + ! R3 R(1,4) 1.113 -DE/DX = 0.0 ! + ! R4 R(1,5) 1.4678 -DE/DX = 0.0001 ! + ! R5 R(5,6) 1.0286 -DE/DX = 0.0 ! + ! A1 A(2,1,3) 107.9654 -DE/DX = 0.0 ! + ! A2 A(2,1,4) 107.9662 -DE/DX = 0.0 ! + ! A3 A(2,1,5) 106.7739 -DE/DX = 0.0 ! + ! A4 A(3,1,4) 107.7775 -DE/DX = 0.0 ! + ! A5 A(3,1,5) 113.0663 -DE/DX = -0.0001 ! + ! A6 A(4,1,5) 113.0679 -DE/DX = -0.0001 ! + ! A7 A(1,5,6) 101.3017 -DE/DX = 0.0 ! + ! D1 D(2,1,5,6) 179.9692 -DE/DX = 0.0 ! + ! D2 D(3,1,5,6) -61.4433 -DE/DX = 0.0 ! + ! D3 D(4,1,5,6) 61.3798 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.680681 -0.015524 -0.000002 + 2 1 0 1.102821 1.007184 -0.000577 + 3 1 0 1.066403 -0.545634 0.899463 + 4 1 0 1.066324 -0.546624 -0.898904 + 5 8 0 -0.779961 0.129117 0.000003 + 6 1 0 -1.079944 -0.854720 0.000008 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.106406 0.000000 + 3 H 1.113030 1.795172 0.000000 + 4 H 1.113020 1.795172 1.798367 0.000000 + 5 O 1.467786 2.077467 2.161800 2.161811 0.000000 + 6 H 1.950397 2.868998 2.347628 2.347218 1.028555 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group C1[X(CH4O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.680681 -0.015524 -0.000002 + 2 1 0 1.102821 1.007184 -0.000577 + 3 1 0 1.066403 -0.545634 0.899463 + 4 1 0 1.066324 -0.546624 -0.898904 + 5 8 0 -0.779961 0.129117 0.000003 + 6 1 0 -1.079944 -0.854720 0.000008 + --------------------------------------------------------------------- + Rotational constants (GHZ): 120.4733728 23.4973903 22.5179446 + 1|1|UNPC-DESKTOP-NTK9DLK|FOpt|RB3LYP|STO-3G|C1H4O1|LEAHW|21-Mar-2019|0 + ||# opt freq b3lyp/sto-3g geom=connectivity||Title Card Required||0,1| + C,0.680681,-0.015524,-0.000002|H,1.102821,1.007184,-0.000577|H,1.06640 + 3,-0.545634,0.899463|H,1.066324,-0.546624,-0.898904|O,-0.779961,0.1291 + 17,0.000003|H,-1.079944,-0.85472,0.000008||Version=IA32W-G09RevA.02|St + ate=1-A|HF=-114.1790501|RMSD=3.915e-009|RMSF=5.376e-005|Dipole=0.25485 + 47,-0.4760589,-0.0000259|Quadrupole=-0.1689066,0.5093829,-0.3404763,1. + 0739745,-0.0000479,-0.0000192|PG=C01 [X(C1H4O1)]||@ + + + THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, + BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR + VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, + MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS + AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 + Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Mar 21 12:57:31 2019. + Link1: Proceeding to internal job step number 2. + ------------------------------------------------------------------ + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/STO-3G Freq + ------------------------------------------------------------------ + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/6=3,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; + 4/5=101/1; + 5/5=2,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,18=1,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + ------------------- + Title Card Required + ------------------- + Redundant internal coordinates taken from checkpoint file: + C:\Google Drive\Rob Paton CSU\Project GoodVibes Guilian\media test\MeOH.chk + Charge = 0 Multiplicity = 1 + C,0,0.680681,-0.015524,-0.000002 + H,0,1.102821,1.007184,-0.000577 + H,0,1.066403,-0.545634,0.899463 + H,0,1.066324,-0.546624,-0.898904 + O,0,-0.779961,0.129117,0.000003 + H,0,-1.079944,-0.85472,0.000008 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.1064 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 1.113 calculate D2E/DX2 analytically ! + ! R3 R(1,4) 1.113 calculate D2E/DX2 analytically ! + ! R4 R(1,5) 1.4678 calculate D2E/DX2 analytically ! + ! R5 R(5,6) 1.0286 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 107.9654 calculate D2E/DX2 analytically ! + ! A2 A(2,1,4) 107.9662 calculate D2E/DX2 analytically ! + ! A3 A(2,1,5) 106.7739 calculate D2E/DX2 analytically ! + ! A4 A(3,1,4) 107.7775 calculate D2E/DX2 analytically ! + ! A5 A(3,1,5) 113.0663 calculate D2E/DX2 analytically ! + ! A6 A(4,1,5) 113.0679 calculate D2E/DX2 analytically ! + ! A7 A(1,5,6) 101.3017 calculate D2E/DX2 analytically ! + ! D1 D(2,1,5,6) 179.9692 calculate D2E/DX2 analytically ! + ! D2 D(3,1,5,6) -61.4433 calculate D2E/DX2 analytically ! + ! D3 D(4,1,5,6) 61.3798 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.680681 -0.015524 -0.000002 + 2 1 0 1.102821 1.007184 -0.000577 + 3 1 0 1.066403 -0.545634 0.899463 + 4 1 0 1.066324 -0.546624 -0.898904 + 5 8 0 -0.779961 0.129117 0.000003 + 6 1 0 -1.079944 -0.854720 0.000008 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.106406 0.000000 + 3 H 1.113030 1.795172 0.000000 + 4 H 1.113020 1.795172 1.798367 0.000000 + 5 O 1.467786 2.077467 2.161800 2.161811 0.000000 + 6 H 1.950397 2.868998 2.347628 2.347218 1.028555 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group C1[X(CH4O)] + Deg. of freedom 12 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.680681 -0.015524 -0.000002 + 2 1 0 1.102821 1.007184 -0.000577 + 3 1 0 1.066403 -0.545634 0.899463 + 4 1 0 1.066324 -0.546624 -0.898904 + 5 8 0 -0.779961 0.129117 0.000003 + 6 1 0 -1.079944 -0.854720 0.000008 + --------------------------------------------------------------------- + Rotational constants (GHZ): 120.4733728 23.4973903 22.5179446 + Standard basis: STO-3G (5D, 7F) + There are 14 symmetry adapted basis functions of A symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 14 basis functions, 42 primitive gaussians, 14 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 39.0975612907 Hartrees. + NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + One-electron integrals computed using PRISM. + NBasis= 14 RedAO= T NBF= 14 + NBsUse= 14 1.00D-06 NBFU= 14 + Initial guess read from the checkpoint file: C:\Google Drive\Rob Paton CSU\Proj + ect GoodVibes Guilian\media test\MeOH.chk + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=927997. + SCF Done: E(RB3LYP) = -114.179050125 A.U. after 1 cycles + Convg = 0.3265D-09 -V/T = 2.0151 + Range of M.O.s used for correlation: 1 14 + NBasis= 14 NAE= 9 NBE= 9 NFC= 0 NFV= 0 + NROrb= 14 NOA= 9 NOB= 9 NVA= 5 NVB= 5 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=1. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=1. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + IDoAtm=111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=806676. + There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 18 vectors produced by pass 0 Test12= 2.14D-16 4.76D-09 XBig12= 5.27D+00 1.25D+00. + AX will form 18 AO Fock derivatives at one time. + 18 vectors produced by pass 1 Test12= 2.14D-16 4.76D-09 XBig12= 1.27D-01 1.72D-01. + 9 vectors produced by pass 2 Test12= 2.14D-16 4.76D-09 XBig12= 1.35D-05 1.63D-03. + Inverted reduced A of dimension 45 with in-core refinement. + Isotropic polarizability for W= 0.000000 8.48 Bohr**3. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -18.87393 -10.04292 -0.93227 -0.63125 -0.42547 + Alpha occ. eigenvalues -- -0.38619 -0.35051 -0.23896 -0.14296 + Alpha virt. eigenvalues -- 0.29402 0.36055 0.43334 0.44207 0.45883 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.810988 0.373775 0.366922 0.366929 0.251455 -0.034249 + 2 H 0.373775 0.603478 -0.021778 -0.021774 -0.017624 0.003579 + 3 H 0.366922 -0.021778 0.633544 -0.026514 -0.013445 -0.003655 + 4 H 0.366929 -0.021774 -0.026514 0.633533 -0.013439 -0.003665 + 5 O 0.251455 -0.017624 -0.013445 -0.013439 7.799571 0.232007 + 6 H -0.034249 0.003579 -0.003655 -0.003665 0.232007 0.641838 + Mulliken atomic charges: + 1 + 1 C -0.135819 + 2 H 0.080344 + 3 H 0.064926 + 4 H 0.064929 + 5 O -0.238525 + 6 H 0.164145 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.074380 + 5 O -0.074380 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 C 0.214497 + 2 H 0.013258 + 3 H -0.041391 + 4 H -0.041370 + 5 O -0.204227 + 6 H 0.059233 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.144994 + 2 H 0.000000 + 3 H 0.000000 + 4 H 0.000000 + 5 O -0.144994 + 6 H 0.000000 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 85.0396 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.6478 Y= -1.2100 Z= -0.0001 Tot= 1.3725 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.1019 YY= -11.1895 ZZ= -12.3326 + XY= 1.4445 XZ= -0.0001 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2272 YY= 0.6851 ZZ= -0.4580 + XY= 1.4445 XZ= -0.0001 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -4.9602 YYY= 0.2504 ZZZ= 0.0007 XYY= -1.8856 + XXY= -1.1467 XXZ= 0.0000 XZZ= -0.9930 YZZ= -0.3737 + YYZ= -0.0008 XYZ= -0.0001 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -58.1630 YYYY= -17.6281 ZZZZ= -15.5073 XXXY= 1.3360 + XXXZ= 0.0000 YYYX= 1.3017 YYYZ= 0.0000 ZZZX= 0.0010 + ZZZY= 0.0000 XXYY= -11.4967 XXZZ= -12.1859 YYZZ= -5.6350 + XXYZ= -0.0001 YYXZ= -0.0011 ZZXY= -0.6270 + N-N= 3.909756129072D+01 E-N=-3.459779463544D+02 KE= 1.124826257718D+02 + Exact polarizability: 10.423 1.658 9.091 0.000 0.000 5.932 + Approx polarizability: 13.503 0.756 12.789 0.000 0.000 7.207 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -19.7722 -17.8125 -0.0002 0.0003 0.0005 3.9186 + Low frequencies --- 400.9523 1081.3967 1152.1924 + Diagonal vibrational polarizability: + 0.6569917 0.1172576 10.3669792 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 400.9522 1081.3967 1152.1924 + Red. masses -- 1.0636 1.6810 2.1141 + Frc consts -- 0.1007 1.1582 1.6536 + IR Inten -- 61.3836 20.8961 0.1891 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.15 0.08 0.00 0.22 -0.10 0.00 + 2 1 0.00 0.00 -0.30 0.74 -0.18 0.00 -0.30 0.12 0.00 + 3 1 0.05 0.24 0.12 -0.20 -0.21 -0.03 0.50 0.18 0.03 + 4 1 -0.05 -0.24 0.12 -0.20 -0.21 0.03 0.50 0.18 -0.03 + 5 8 0.00 0.00 0.06 -0.16 -0.01 0.00 -0.18 0.04 0.00 + 6 1 0.00 0.00 -0.87 0.40 -0.20 0.00 -0.48 0.10 0.00 + 4 5 6 + A A A + Frequencies -- 1178.3370 1582.4441 1604.2806 + Red. masses -- 1.2485 1.2134 1.2065 + Frc consts -- 1.0213 1.7903 1.8295 + IR Inten -- 0.8686 10.2097 1.8160 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.13 0.00 0.10 0.00 0.13 0.02 0.00 + 2 1 0.00 0.00 -0.22 0.41 -0.06 0.00 -0.51 0.28 0.00 + 3 1 0.65 -0.08 -0.19 -0.01 -0.10 -0.11 -0.50 -0.20 0.13 + 4 1 -0.65 0.08 -0.19 -0.01 -0.10 0.11 -0.50 -0.20 -0.13 + 5 8 0.00 0.00 -0.06 0.03 -0.07 0.00 0.01 -0.01 0.00 + 6 1 0.00 0.00 -0.02 -0.85 0.21 0.00 -0.18 0.04 0.00 + 7 8 9 + A A A + Frequencies -- 1662.1115 1683.9415 3218.4824 + Red. masses -- 1.0567 1.0430 1.0358 + Frc consts -- 1.7199 1.7426 6.3216 + IR Inten -- 2.9674 2.9857 16.2403 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.07 0.02 -0.05 0.00 -0.05 0.02 0.00 + 2 1 0.00 0.00 0.75 0.27 -0.14 0.00 0.15 0.37 0.00 + 3 1 0.27 0.38 0.06 -0.23 0.48 0.40 0.22 -0.30 0.53 + 4 1 -0.27 -0.38 0.06 -0.23 0.48 -0.40 0.22 -0.30 -0.53 + 5 8 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 + 6 1 0.00 0.00 0.00 -0.11 0.02 0.00 0.01 0.01 0.00 + 10 11 12 + A A A + Frequencies -- 3353.5075 3426.2577 3688.2174 + Red. masses -- 1.1067 1.1047 1.0681 + Frc consts -- 7.3330 7.6406 8.5603 + IR Inten -- 19.1421 2.4577 42.8010 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.09 -0.01 -0.09 0.00 0.00 0.01 0.00 + 2 1 0.00 0.00 0.01 0.34 0.85 0.00 -0.01 -0.03 0.00 + 3 1 -0.23 0.34 -0.57 -0.09 0.12 -0.23 0.00 -0.01 0.01 + 4 1 0.23 -0.35 -0.57 -0.09 0.12 0.23 0.00 -0.01 -0.01 + 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 + 6 1 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.30 -0.95 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 8 and mass 15.99491 + Atom 6 has atomic number 1 and mass 1.00783 + Molecular mass: 32.02621 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 14.98042 76.80603 80.14680 + X 0.99893 0.04624 0.00000 + Y -0.04624 0.99893 0.00000 + Z 0.00000 0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 5.78180 1.12770 1.08069 + Rotational constants (GHZ): 120.47337 23.49739 22.51794 + Zero-point vibrational energy 143744.0 (Joules/Mol) + 34.35564 (Kcal/Mol) + Warning -- explicit consideration of 1 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 576.88 1555.89 1657.75 1695.36 2276.78 + (Kelvin) 2308.20 2391.40 2422.81 4630.67 4824.94 + 4929.61 5306.52 + + Zero-point correction= 0.054749 (Hartree/Particle) + Thermal correction to Energy= 0.057967 + Thermal correction to Enthalpy= 0.058911 + Thermal correction to Gibbs Free Energy= 0.032002 + Sum of electronic and zero-point Energies= -114.124301 + Sum of electronic and thermal Energies= -114.121083 + Sum of electronic and thermal Enthalpies= -114.120139 + Sum of electronic and thermal Free Energies= -114.147048 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 36.375 8.372 56.635 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 36.324 + Rotational 0.889 2.981 19.162 + Vibrational 34.597 2.411 1.149 + Vibration 1 0.767 1.468 0.959 + Q Log10(Q) Ln(Q) + Total Bot 0.190573D-14 -14.719938 -33.893909 + Total V=0 0.290330D+11 10.462892 24.091700 + Vib (Bot) 0.778215D-25 -25.108900 -57.815379 + Vib (Bot) 1 0.444223D+00 -0.352399 -0.811429 + Vib (V=0) 0.118558D+01 0.073930 0.170229 + Vib (V=0) 1 0.116883D+01 0.067751 0.156003 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.712383D+07 6.852714 15.778956 + Rotational 0.343755D+04 3.536249 8.142514 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000185333 0.000034885 0.000004693 + 2 1 0.000012736 0.000029719 0.000001034 + 3 1 -0.000065097 -0.000012705 -0.000002999 + 4 1 -0.000064512 -0.000011286 -0.000001343 + 5 8 -0.000075721 -0.000023715 -0.000005927 + 6 1 0.000007260 -0.000016898 0.000004543 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000185333 RMS 0.000053760 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000083721 RMS 0.000044872 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 0.40698 + R2 -0.00324 0.38605 + R3 -0.00325 -0.00213 0.38607 + R4 0.00981 0.01712 0.01711 0.38952 + R5 -0.00170 0.00077 0.00078 -0.02162 0.48782 + A1 0.00522 0.00702 -0.00534 -0.02468 -0.00021 + A2 0.00522 -0.00534 0.00702 -0.02468 -0.00021 + A3 0.00421 -0.00424 -0.00424 0.01837 0.00698 + A4 -0.00491 0.00753 0.00753 -0.02814 0.00073 + A5 -0.00433 -0.00090 -0.00399 0.02747 -0.00351 + A6 -0.00433 -0.00399 -0.00090 0.02746 -0.00352 + A7 0.00276 -0.00315 -0.00316 0.06577 0.01421 + D1 0.00000 -0.00444 0.00443 0.00001 0.00000 + D2 0.00667 0.00092 -0.00718 -0.00262 0.00225 + D3 -0.00667 0.00718 -0.00092 0.00263 -0.00226 + A1 A2 A3 A4 A5 + A1 0.08732 + A2 0.00221 0.08732 + A3 -0.04515 -0.04515 0.14851 + A4 0.00310 0.00310 -0.00061 0.09087 + A5 -0.03949 -0.00150 -0.02984 -0.04735 0.14406 + A6 -0.00150 -0.03949 -0.02984 -0.04734 -0.03163 + A7 -0.00678 -0.00678 0.03397 0.00306 -0.01161 + D1 -0.02771 0.02770 0.00001 0.00000 -0.01909 + D2 0.02765 0.00024 0.02373 -0.02382 -0.00414 + D3 -0.00024 -0.02765 -0.02372 0.02382 0.02033 + A6 A7 D1 D2 D3 + A6 0.14405 + A7 -0.01162 0.28754 + D1 0.01908 0.00000 0.03228 + D2 -0.02033 0.00703 -0.01277 0.03425 + D3 0.00414 -0.00702 -0.01277 -0.01677 0.03425 + Eigenvalues --- 0.00531 0.11187 0.11331 0.15830 0.18257 + Eigenvalues --- 0.19097 0.27435 0.37967 0.38915 0.40814 + Eigenvalues --- 0.43958 0.493651000.000001000.000001000.00000 + Angle between quadratic step and forces= 41.68 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00038895 RMS(Int)= 0.00000016 + Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.09080 0.00003 0.00000 0.00004 0.00004 2.09085 + R2 2.10332 -0.00002 0.00000 -0.00008 -0.00008 2.10324 + R3 2.10330 -0.00002 0.00000 -0.00006 -0.00006 2.10324 + R4 2.77371 0.00006 0.00000 0.00033 0.00033 2.77405 + R5 1.94369 0.00001 0.00000 0.00004 0.00004 1.94372 + A1 1.88435 0.00004 0.00000 0.00034 0.00034 1.88469 + A2 1.88437 0.00004 0.00000 0.00032 0.00032 1.88469 + A3 1.86356 0.00005 0.00000 0.00023 0.00023 1.86378 + A4 1.88107 0.00005 0.00000 0.00022 0.00022 1.88129 + A5 1.97338 -0.00008 0.00000 -0.00050 -0.00050 1.97288 + A6 1.97341 -0.00008 0.00000 -0.00053 -0.00053 1.97288 + A7 1.76805 -0.00002 0.00000 -0.00022 -0.00022 1.76782 + D1 3.14106 0.00000 0.00000 0.00054 0.00054 3.14159 + D2 -1.07239 0.00004 0.00000 0.00081 0.00081 -1.07158 + D3 1.07128 -0.00003 0.00000 0.00030 0.00030 1.07158 + Item Value Threshold Converged? + Maximum Force 0.000084 0.000450 YES + RMS Force 0.000045 0.000300 YES + Maximum Displacement 0.000811 0.001800 YES + RMS Displacement 0.000389 0.001200 YES + Predicted change in Energy=-9.282656D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.1064 -DE/DX = 0.0 ! + ! R2 R(1,3) 1.113 -DE/DX = 0.0 ! + ! R3 R(1,4) 1.113 -DE/DX = 0.0 ! + ! R4 R(1,5) 1.4678 -DE/DX = 0.0001 ! + ! R5 R(5,6) 1.0286 -DE/DX = 0.0 ! + ! A1 A(2,1,3) 107.9654 -DE/DX = 0.0 ! + ! A2 A(2,1,4) 107.9662 -DE/DX = 0.0 ! + ! A3 A(2,1,5) 106.7739 -DE/DX = 0.0 ! + ! A4 A(3,1,4) 107.7775 -DE/DX = 0.0 ! + ! A5 A(3,1,5) 113.0663 -DE/DX = -0.0001 ! + ! A6 A(4,1,5) 113.0679 -DE/DX = -0.0001 ! + ! A7 A(1,5,6) 101.3017 -DE/DX = 0.0 ! + ! D1 D(2,1,5,6) 179.9692 -DE/DX = 0.0 ! + ! D2 D(3,1,5,6) -61.4433 -DE/DX = 0.0 ! + ! D3 D(4,1,5,6) 61.3798 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + 1|1|UNPC-DESKTOP-NTK9DLK|Freq|RB3LYP|STO-3G|C1H4O1|LEAHW|21-Mar-2019|0 + ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/STO-3G Freq|| + Title Card Required||0,1|C,0.680681,-0.015524,-0.000002|H,1.102821,1.0 + 07184,-0.000577|H,1.066403,-0.545634,0.899463|H,1.066324,-0.546624,-0. + 898904|O,-0.779961,0.129117,0.000003|H,-1.079944,-0.85472,0.000008||Ve + rsion=IA32W-G09RevA.02|State=1-A|HF=-114.1790501|RMSD=3.265e-010|RMSF= + 5.376e-005|ZeroPoint=0.0547492|Thermal=0.057967|Dipole=0.2548547,-0.47 + 60589,-0.0000259|DipoleDeriv=0.335147,0.0511619,0.0000908,0.0361367,0. + 0771463,-0.0000011,0.0000505,0.0000289,0.2311975,0.0117214,-0.0262345, + -0.0000048,-0.0311573,-0.0275761,0.0000573,0.0000117,0.0000579,0.05562 + 99,-0.0669473,-0.0018093,-0.0153649,0.0468622,0.0124934,0.0587168,-0.0 + 456693,0.0476917,-0.0697185,-0.0669324,-0.001795,0.0153384,0.0469005,0 + .0124116,-0.0587931,0.045595,-0.0477691,-0.0695898,-0.3250312,0.037788 + 4,-0.0000773,-0.0098658,0.1197966,0.0000128,0.0000131,-0.0000473,-0.40 + 74466,0.1120426,-0.0591116,0.0000178,-0.0888764,-0.1942719,0.0000073,- + 0.000001,0.0000379,0.2599275|Polar=10.4225629,1.6575871,9.0912837,0.00 + 01942,0.0000111,5.9316359|PG=C01 [X(C1H4O1)]|NImag=0||0.57978046,0.017 + 97899,0.73107318,-0.00000601,0.00000371,0.66465150,-0.10167930,-0.1044 + 7177,0.00006075,0.11620217,-0.10661210,-0.34761387,0.00015318,0.119398 + 99,0.35795056,0.00006138,0.00015550,-0.06851831,-0.00006469,-0.0001674 + 6,0.05862529,-0.08607002,0.04385684,-0.08090631,0.00646109,-0.00646025 + ,0.01271935,0.10067389,0.04175304,-0.13668201,0.11667245,0.01247010,-0 + .01077807,0.03044491,-0.05314729,0.13350770,-0.07093616,0.11589486,-0. + 26787741,0.00024440,-0.00614291,0.00354205,0.08625081,-0.12710436,0.27 + 558919,-0.08606582,0.04393965,0.08084626,0.00645984,-0.00647327,-0.012 + 71332,0.00753265,-0.00632570,-0.01016043,0.10065995,0.04183233,-0.1369 + 4594,-0.11683192,0.01246919,-0.01080204,-0.03042796,-0.00631246,0.0104 + 2330,0.01935199,-0.05323501,0.13379346,0.07088582,-0.11605638,-0.26764 + 851,-0.00025901,0.00616048,0.00357125,0.01016580,-0.01938537,-0.020105 + 93,-0.08618371,0.12727525,0.27533778,-0.27766846,0.06116975,-0.0000010 + 1,-0.01725806,-0.00311833,-0.00000022,-0.03178331,0.00558004,-0.005479 + 08,-0.03177611,0.00557718,0.00547055,0.44155618,-0.02459675,-0.1111966 + 9,0.00000312,-0.04033293,0.00923665,-0.00000485,0.02146293,0.00214344, + -0.00106538,0.02149265,0.00214010,0.00107174,0.08303731,0.55257332,-0. + 00001061,0.00000410,-0.05592402,0.00001277,-0.00000546,0.00089734,-0.0 + 2813585,0.00141080,0.00764180,0.02811879,-0.00140978,0.00763403,0.0000 + 1596,-0.00000055,0.04380615,-0.02829686,-0.06247345,0.00000632,-0.0101 + 8574,0.00326495,-0.00000251,0.00318571,-0.00033019,0.00008047,0.003189 + 50,-0.00033123,-0.00007946,-0.08307025,-0.06106321,-0.00000106,0.11517 + 764,0.02964448,0.00136534,-0.00000053,0.00046642,0.00200677,-0.0000001 + 4,0.00060023,0.00138565,-0.00093420,0.00060169,0.00139113,0.00093429,- + 0.15224595,-0.45489682,0.00000088,0.12093314,0.44874793,0.00000557,-0. + 00000179,-0.00468325,0.00000577,0.00000216,0.00188238,-0.00009380,-0.0 + 0203843,0.00121030,0.00009242,0.00204243,0.00121139,-0.00000619,-0.000 + 00407,-0.00405529,-0.00000376,-0.00000030,0.00443447||-0.00018533,-0.0 + 0003488,-0.00000469,-0.00001274,-0.00002972,-0.00000103,0.00006510,0.0 + 0001270,0.00000300,0.00006451,0.00001129,0.00000134,0.00007572,0.00002 + 372,0.00000593,-0.00000726,0.00001690,-0.00000454|||@ + + + THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, + BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR + VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, + MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS + AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 + Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. + File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Mar 21 12:57:36 2019. diff --git a/goodvibes/examples/methane.log b/goodvibes/examples/methane.log new file mode 100644 index 0000000..78a3f24 --- /dev/null +++ b/goodvibes/examples/methane.log @@ -0,0 +1,1182 @@ +Job Start Time: Mon Jun 3 14:27:44 MDT 2019 +SLURM Job ID: 2467348 +SLURM Job Name: CH4 + Entering Gaussian System, Link 0=/projects/yanfei@colostate.edu/g16/g16 + Initial command: + /projects/yanfei@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/yanfei@colostate.edu/2467348/Gau-47240.inp" -scrdir="/gpfs/summit/scratch/yanfei@colostate.edu/2467348/" + Entering Link 1 = /projects/yanfei@colostate.edu/g16/l1.exe PID= 47241. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 3-Jun-2019 + ****************************************** + %mem=96GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + -------------------------------- + #b3lyp/6-31g(d) opt freq=noraman + -------------------------------- + 1/18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + -------------------------- + step 2 (attempt 1) cycle 1 + -------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -0.01337 0.67513 0. + H 0.34329 -0.33368 0. + H 0.3433 1.17953 0.87365 + H 0.3433 1.17953 -0.87365 + H -1.08337 0.67515 0. + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.07 estimate D2E/DX2 ! + ! R2 R(1,3) 1.07 estimate D2E/DX2 ! + ! R3 R(1,4) 1.07 estimate D2E/DX2 ! + ! R4 R(1,5) 1.07 estimate D2E/DX2 ! + ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! + ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! + ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! + ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! + ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! + ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! + ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! + ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! + ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! + ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 24 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.013369 0.675134 0.000000 + 2 1 0 0.343285 -0.333676 0.000000 + 3 1 0 0.343304 1.179532 0.873652 + 4 1 0 0.343304 1.179532 -0.873652 + 5 1 0 -1.083369 0.675147 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.070000 0.000000 + 3 H 1.070000 1.747302 0.000000 + 4 H 1.070000 1.747302 1.747303 0.000000 + 5 H 1.070000 1.747303 1.747303 1.747303 0.000000 + Stoichiometry CH4 + Framework group T[O(C),4C3(H)] + Deg. of freedom 1 + Full point group T NOp 12 + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 -0.000000 0.000000 + 2 1 0 0.617765 0.617765 0.617765 + 3 1 0 -0.617765 -0.617765 0.617765 + 4 1 0 -0.617765 0.617765 -0.617765 + 5 1 0 0.617765 -0.617765 -0.617765 + --------------------------------------------------------------------- + Rotational constants (GHZ): 164.2463782 164.2463782 164.2463782 + Standard basis: 6-31G(d) (6D, 7F) + There are 8 symmetry adapted cartesian basis functions of A symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 5 symmetry adapted cartesian basis functions of B2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B3 symmetry. + There are 8 symmetry adapted basis functions of A symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 5 symmetry adapted basis functions of B2 symmetry. + There are 5 symmetry adapted basis functions of B3 symmetry. + 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.6865185418 Hartrees. + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 23 RedAO= T EigKep= 1.66D-02 NBF= 8 5 5 5 + NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Initial guess orbital symmetries: + Occupied (A) (A) (T) (T) (T) + Virtual (A) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (A) + (E) (E) (T) (T) (T) (A) + The electronic state of the initial guess is 1-A. + Keep R1 ints in memory in symmetry-blocked form, NReq=20757855. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -40.5169484093 A.U. after 8 cycles + NFock= 8 Conv=0.28D-08 -V/T= 2.0080 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (T) (T) (T) + Virtual (A) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (A) + (E) (E) (T) (T) (T) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.15714 -0.69750 -0.39299 -0.39299 -0.39299 + Alpha virt. eigenvalues -- 0.12339 0.18377 0.18377 0.18377 0.52636 + Alpha virt. eigenvalues -- 0.52636 0.52636 0.91615 0.91615 0.91615 + Alpha virt. eigenvalues -- 0.98351 1.10679 1.65175 1.65175 2.27536 + Alpha virt. eigenvalues -- 2.27536 2.27536 4.19621 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 5.085250 0.388118 0.388118 0.388118 0.388118 + 2 H 0.388118 0.534407 -0.027319 -0.027319 -0.027319 + 3 H 0.388118 -0.027319 0.534407 -0.027319 -0.027319 + 4 H 0.388118 -0.027319 -0.027319 0.534407 -0.027319 + 5 H 0.388118 -0.027319 -0.027319 -0.027319 0.534407 + Mulliken charges: + 1 + 1 C -0.637723 + 2 H 0.159431 + 3 H 0.159431 + 4 H 0.159431 + 5 H 0.159431 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.000000 + Electronic spatial extent (au): = 34.6160 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.1876 YY= -8.1876 ZZ= -8.1876 + XY= -0.0000 XZ= -0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= -0.0000 + XY= -0.0000 XZ= -0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 + XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 + YYZ= -0.0000 XYZ= 0.6157 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.2018 YYYY= -15.2018 ZZZZ= -15.2018 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= -0.0000 XXYY= -4.6610 XXZZ= -4.6610 YYZZ= -4.6610 + XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 + N-N= 1.368651854178D+01 E-N=-1.204955909850D+02 KE= 4.019408400582D+01 + Symmetry A KE= 3.431335145690D+01 + Symmetry B1 KE= 1.960244182973D+00 + Symmetry B2 KE= 1.960244182973D+00 + Symmetry B3 KE= 1.960244182973D+00 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000000 0.000000000 -0.000000000 + 2 1 0.005557561 -0.015719763 -0.000000014 + 3 1 0.005557859 0.007859773 0.013613656 + 4 1 0.005557836 0.007859789 -0.013613656 + 5 1 -0.016673255 0.000000202 0.000000014 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016673255 RMS 0.008610032 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016673255 RMS 0.008912230 + Search for a local minimum. + Step number 1 out of a maximum of 24 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + The second derivative matrix: + R1 R2 R3 R4 A1 + R1 0.37230 + R2 0.00000 0.37230 + R3 0.00000 0.00000 0.37230 + R4 0.00000 0.00000 0.00000 0.37230 + A1 0.00000 0.00000 0.00000 0.00000 0.16000 + A2 0.00000 0.00000 0.00000 0.00000 0.00000 + A3 0.00000 0.00000 0.00000 0.00000 0.00000 + A4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 0.00000 0.00000 0.00000 0.00000 0.00000 + A6 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A2 A3 A4 A5 A6 + A2 0.16000 + A3 0.00000 0.16000 + A4 0.00000 0.00000 0.16000 + A5 0.00000 0.00000 0.00000 0.16000 + A6 0.00000 0.00000 0.00000 0.00000 0.16000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 D2 D3 D4 + D1 0.00499 + D2 0.00000 0.00499 + D3 0.00000 0.00000 0.00499 + D4 0.00000 0.00000 0.00000 0.00499 + ITU= 0 + Eigenvalues --- 0.05269 0.05891 0.08766 0.16000 0.16000 + Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 + RFO step: Lambda=-2.96321899D-03 EMin= 5.26881006D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02374921 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 2.00D-14 for atom 4. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.02201 0.01667 0.00000 0.04443 0.04443 2.06644 + R2 2.02201 0.01667 0.00000 0.04443 0.04443 2.06644 + R3 2.02201 0.01667 0.00000 0.04443 0.04443 2.06644 + R4 2.02201 0.01667 0.00000 0.04443 0.04443 2.06644 + A1 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 + A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A3 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 + A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A6 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 + D1 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 + D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 + D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 + D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 + Item Value Threshold Converged? + Maximum Force 0.016673 0.000450 NO + RMS Force 0.008912 0.000300 NO + Maximum Displacement 0.044431 0.001800 NO + RMS Displacement 0.023749 0.001200 NO + Predicted change in Energy=-1.493308D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.013369 0.675134 0.000000 + 2 1 0 0.351122 -0.355843 -0.000001 + 3 1 0 0.351142 1.190615 0.892849 + 4 1 0 0.351140 1.190616 -0.892849 + 5 1 0 -1.106881 0.675147 0.000001 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.093512 0.000000 + 3 H 1.093512 1.785697 0.000000 + 4 H 1.093512 1.785697 1.785697 0.000000 + 5 H 1.093512 1.785697 1.785697 1.785697 0.000000 + Stoichiometry CH4 + Framework group TD[O(C),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Omega: Change in point group or standard orientation. + + Old FWG=T [O(C1),4C3(H1)] + New FWG=TD [O(C1),4C3(H1)] + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.631339 0.631339 0.631339 + 3 1 0 -0.631339 -0.631339 0.631339 + 4 1 0 -0.631339 0.631339 -0.631339 + 5 1 0 0.631339 -0.631339 -0.631339 + --------------------------------------------------------------------- + Rotational constants (GHZ): 157.2593506 157.2593506 157.2593506 + Standard basis: 6-31G(d) (6D, 7F) + There are 8 symmetry adapted cartesian basis functions of A symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 5 symmetry adapted cartesian basis functions of B2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B3 symmetry. + There are 8 symmetry adapted basis functions of A symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 5 symmetry adapted basis functions of B2 symmetry. + There are 5 symmetry adapted basis functions of B3 symmetry. + 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.3922432252 Hartrees. + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 23 RedAO= T EigKep= 1.80D-02 NBF= 8 5 5 5 + NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467348/Gau-47241.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) + (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Keep R1 ints in memory in symmetry-blocked form, NReq=20757999. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -40.5183831835 A.U. after 8 cycles + NFock= 8 Conv=0.13D-08 -V/T= 2.0112 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000000 0.000000000 0.000000000 + 2 1 -0.000055389 0.000156671 0.000000000 + 3 1 -0.000055392 -0.000078334 -0.000135680 + 4 1 -0.000055392 -0.000078334 0.000135680 + 5 1 0.000166174 -0.000000002 -0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000166174 RMS 0.000085812 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000166174 RMS 0.000088823 + Search for a local minimum. + Step number 2 out of a maximum of 24 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -1.43D-03 DEPred=-1.49D-03 R= 9.61D-01 + TightC=F SS= 1.41D+00 RLast= 8.89D-02 DXNew= 5.0454D-01 2.6658D-01 + Trust test= 9.61D-01 RLast= 8.89D-02 DXMaxT set to 3.00D-01 + The second derivative matrix: + R1 R2 R3 R4 A1 + R1 0.37398 + R2 0.00168 0.37398 + R3 0.00168 0.00168 0.37398 + R4 0.00168 0.00168 0.00168 0.37398 + A1 0.00000 0.00000 0.00000 0.00000 0.16000 + A2 0.00000 0.00000 0.00000 0.00000 0.00000 + A3 0.00000 0.00000 0.00000 0.00000 0.00000 + A4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + A6 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + D2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A2 A3 A4 A5 A6 + A2 0.16000 + A3 0.00000 0.16000 + A4 0.00000 0.00000 0.16000 + A5 -0.00000 -0.00000 -0.00000 0.16000 + A6 -0.00000 -0.00000 -0.00000 0.00000 0.16000 + D1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 + D2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 -0.00000 -0.00000 + D4 0.00000 0.00000 0.00000 -0.00000 -0.00000 + D1 D2 D3 D4 + D1 0.00499 + D2 0.00000 0.00499 + D3 -0.00000 -0.00000 0.00499 + D4 -0.00000 -0.00000 0.00000 0.00499 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.05269 0.05891 0.08766 0.16000 0.16000 + Eigenvalues --- 0.37230 0.37230 0.37230 0.37900 + RFO step: Lambda= 0.00000000D+00 EMin= 5.26881006D-02 + Quartic linear search produced a step of -0.01053. + Iteration 1 RMS(Cart)= 0.00025010 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.45D-14 for atom 5. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.06644 -0.00017 -0.00047 0.00000 -0.00047 2.06597 + R2 2.06644 -0.00017 -0.00047 -0.00000 -0.00047 2.06597 + R3 2.06644 -0.00017 -0.00047 0.00000 -0.00047 2.06597 + R4 2.06644 -0.00017 -0.00047 -0.00000 -0.00047 2.06597 + A1 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 + A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A3 1.91063 0.00000 -0.00000 -0.00000 0.00000 1.91063 + A4 1.91063 0.00000 -0.00000 0.00000 0.00000 1.91063 + A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 + A6 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 + D1 -2.09440 0.00000 0.00000 0.00000 -0.00000 -2.09440 + D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 + D3 -2.09440 0.00000 -0.00000 0.00000 0.00000 -2.09440 + D4 2.09440 0.00000 -0.00000 0.00000 0.00000 2.09440 + Item Value Threshold Converged? + Maximum Force 0.000166 0.000450 YES + RMS Force 0.000089 0.000300 YES + Maximum Displacement 0.000468 0.001800 YES + RMS Displacement 0.000250 0.001200 YES + Predicted change in Energy=-1.450591D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0935 -DE/DX = -0.0002 ! + ! R2 R(1,3) 1.0935 -DE/DX = -0.0002 ! + ! R3 R(1,4) 1.0935 -DE/DX = -0.0002 ! + ! R4 R(1,5) 1.0935 -DE/DX = -0.0002 ! + ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! + ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! + ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! + ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! + ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! + ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! + ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! + ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! + ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! + ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.013369 0.675134 0.000000 + 2 1 0 0.351122 -0.355843 -0.000001 + 3 1 0 0.351142 1.190615 0.892849 + 4 1 0 0.351140 1.190616 -0.892849 + 5 1 0 -1.106881 0.675147 0.000001 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.093512 0.000000 + 3 H 1.093512 1.785697 0.000000 + 4 H 1.093512 1.785697 1.785697 0.000000 + 5 H 1.093512 1.785697 1.785697 1.785697 0.000000 + Stoichiometry CH4 + Framework group TD[O(C),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.631339 0.631339 0.631339 + 3 1 0 -0.631339 -0.631339 0.631339 + 4 1 0 -0.631339 0.631339 -0.631339 + 5 1 0 0.631339 -0.631339 -0.631339 + --------------------------------------------------------------------- + Rotational constants (GHZ): 157.2593506 157.2593506 157.2593506 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) + (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -10.16705 -0.69022 -0.38902 -0.38902 -0.38902 + Alpha virt. eigenvalues -- 0.11786 0.17646 0.17646 0.17646 0.53333 + Alpha virt. eigenvalues -- 0.53333 0.53333 0.89754 0.89754 0.89754 + Alpha virt. eigenvalues -- 0.94711 1.09978 1.65657 1.65657 2.24329 + Alpha virt. eigenvalues -- 2.24329 2.24329 4.17899 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 5.093154 0.383733 0.383733 0.383733 0.383733 + 2 H 0.383733 0.539602 -0.026785 -0.026785 -0.026785 + 3 H 0.383733 -0.026785 0.539602 -0.026785 -0.026785 + 4 H 0.383733 -0.026785 -0.026785 0.539602 -0.026785 + 5 H 0.383733 -0.026785 -0.026785 -0.026785 0.539602 + Mulliken charges: + 1 + 1 C -0.628084 + 2 H 0.157021 + 3 H 0.157021 + 4 H 0.157021 + 5 H 0.157021 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.000000 + Electronic spatial extent (au): = 35.4863 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.2521 YY= -8.2521 ZZ= -8.2521 + XY= 0.0000 XZ= -0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= -0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= -0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 + XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.6717 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.7572 YYYY= -15.7572 ZZZZ= -15.7572 XXXY= 0.0000 + XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 + ZZZY= 0.0000 XXYY= -4.8075 XXZZ= -4.8075 YYZZ= -4.8075 + XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 + N-N= 1.339224322523D+01 E-N=-1.198231546697D+02 KE= 4.006982210987D+01 + Symmetry A KE= 3.429141488338D+01 + Symmetry B1 KE= 1.926135742163D+00 + Symmetry B2 KE= 1.926135742163D+00 + Symmetry B3 KE= 1.926135742163D+00 + 1\1\GINC-SHAS0435\FOpt\RB3LYP\6-31G(d)\C1H4\YANFEI@COLOSTATE.EDU\03-Ju + n-2019\0\\#b3lyp/6-31g(d) opt freq=noraman\\step 2 (attempt 1) cycle 1 + \\0,1\C,-0.01336897,0.675133625,0.\H,0.35112243,-0.355843483,-0.000000 + 9227\H,0.3511419196,1.190615022,0.8928485418\H,0.3511404128,1.19061608 + 75,-0.8928485418\H,-1.1068806424,0.6751468735,0.0000009227\\Version=ES + 64L-G16RevB.01\State=1-A1\HF=-40.5183832\RMSD=1.258e-09\RMSF=8.581e-05 + \Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(C1),4C3(H1)]\\@ + + + THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS + ARE CONDEMNED TO REPEAT THEM. + Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. + Elapsed time: 0 days 0 hours 0 minutes 4.0 seconds. + File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16 + Normal termination of Gaussian 16 at Mon Jun 3 14:27:48 2019. + Link1: Proceeding to internal job step number 2. + -------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq + -------------------------------------------------------------------- + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467348/Gau-47241.chk" + -------------------------- + step 2 (attempt 1) cycle 1 + -------------------------- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + C,0,-0.01336897,0.675133625,0. + H,0,0.35112243,-0.355843483,-0.0000009227 + H,0,0.3511419196,1.190615022,0.8928485418 + H,0,0.3511404128,1.1906160875,-0.8928485418 + H,0,-1.1068806424,0.6751468735,0.0000009227 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0935 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 1.0935 calculate D2E/DX2 analytically ! + ! R3 R(1,4) 1.0935 calculate D2E/DX2 analytically ! + ! R4 R(1,5) 1.0935 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! + ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! + ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! + ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! + ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! + ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! + ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! + ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! + ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! + ! D4 D(3,1,5,4) 120.0 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.013369 0.675134 0.000000 + 2 1 0 0.351122 -0.355843 -0.000001 + 3 1 0 0.351142 1.190615 0.892849 + 4 1 0 0.351140 1.190616 -0.892849 + 5 1 0 -1.106881 0.675147 0.000001 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.093512 0.000000 + 3 H 1.093512 1.785697 0.000000 + 4 H 1.093512 1.785697 1.785697 0.000000 + 5 H 1.093512 1.785697 1.785697 1.785697 0.000000 + Stoichiometry CH4 + Framework group TD[O(C),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.631339 0.631339 0.631339 + 3 1 0 -0.631339 -0.631339 0.631339 + 4 1 0 -0.631339 0.631339 -0.631339 + 5 1 0 0.631339 -0.631339 -0.631339 + --------------------------------------------------------------------- + Rotational constants (GHZ): 157.2593506 157.2593506 157.2593506 + Standard basis: 6-31G(d) (6D, 7F) + There are 8 symmetry adapted cartesian basis functions of A symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 5 symmetry adapted cartesian basis functions of B2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B3 symmetry. + There are 8 symmetry adapted basis functions of A symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 5 symmetry adapted basis functions of B2 symmetry. + There are 5 symmetry adapted basis functions of B3 symmetry. + 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.3922432252 Hartrees. + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 23 RedAO= T EigKep= 1.80D-02 NBF= 8 5 5 5 + NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467348/Gau-47241.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) + (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) + Keep R1 ints in memory in symmetry-blocked form, NReq=20757999. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RB3LYP) = -40.5183831835 A.U. after 1 cycles + NFock= 1 Conv=0.19D-09 -V/T= 2.0112 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 23 + NBasis= 23 NAE= 5 NBE= 5 NFC= 0 NFV= 0 + NROrb= 23 NOA= 5 NOB= 5 NVA= 18 NVB= 18 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 6 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=11111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in symmetry-blocked form, NReq=20678416. + There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. + 9 vectors produced by pass 0 Test12= 1.00D-15 1.11D-08 XBig12= 6.11D+00 1.43D+00. + AX will form 9 AO Fock derivatives at one time. + 9 vectors produced by pass 1 Test12= 1.00D-15 1.11D-08 XBig12= 8.43D-02 1.25D-01. + 9 vectors produced by pass 2 Test12= 1.00D-15 1.11D-08 XBig12= 2.14D-04 5.63D-03. + 9 vectors produced by pass 3 Test12= 1.00D-15 1.11D-08 XBig12= 2.94D-07 1.50D-04. + 9 vectors produced by pass 4 Test12= 1.00D-15 1.11D-08 XBig12= 1.07D-10 3.58D-06. + 4 vectors produced by pass 5 Test12= 1.00D-15 1.11D-08 XBig12= 4.02D-14 8.39D-08. + InvSVY: IOpt=1 It= 1 EMax= 3.16D-16 + Solved reduced A of dimension 49 with 9 vectors. + Isotropic polarizability for W= 0.000000 12.36 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) + (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -10.16705 -0.69022 -0.38902 -0.38902 -0.38902 + Alpha virt. eigenvalues -- 0.11786 0.17646 0.17646 0.17646 0.53333 + Alpha virt. eigenvalues -- 0.53333 0.53333 0.89754 0.89754 0.89754 + Alpha virt. eigenvalues -- 0.94711 1.09978 1.65657 1.65657 2.24329 + Alpha virt. eigenvalues -- 2.24329 2.24329 4.17899 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 5.093154 0.383733 0.383733 0.383733 0.383733 + 2 H 0.383733 0.539602 -0.026785 -0.026785 -0.026785 + 3 H 0.383733 -0.026785 0.539602 -0.026785 -0.026785 + 4 H 0.383733 -0.026785 -0.026785 0.539602 -0.026785 + 5 H 0.383733 -0.026785 -0.026785 -0.026785 0.539602 + Mulliken charges: + 1 + 1 C -0.628084 + 2 H 0.157021 + 3 H 0.157021 + 4 H 0.157021 + 5 H 0.157021 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.000000 + APT charges: + 1 + 1 C 0.001028 + 2 H -0.000257 + 3 H -0.000257 + 4 H -0.000257 + 5 H -0.000257 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.000000 + Electronic spatial extent (au): = 35.4863 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.2521 YY= -8.2521 ZZ= -8.2521 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.6717 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.7572 YYYY= -15.7572 ZZZZ= -15.7572 XXXY= -0.0000 + XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 + ZZZY= 0.0000 XXYY= -4.8075 XXZZ= -4.8075 YYZZ= -4.8075 + XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 + N-N= 1.339224322523D+01 E-N=-1.198231546215D+02 KE= 4.006982209065D+01 + Symmetry A KE= 3.429141487997D+01 + Symmetry B1 KE= 1.926135736892D+00 + Symmetry B2 KE= 1.926135736892D+00 + Symmetry B3 KE= 1.926135736892D+00 + Exact polarizability: 12.356 0.000 12.356 0.000 0.000 12.356 + Approx polarizability: 14.605 0.000 14.605 0.000 -0.000 14.605 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- 0.0006 0.0011 0.0012 46.3552 46.3552 46.3552 + Low frequencies --- 1373.5436 1373.5436 1373.5436 + Diagonal vibrational polarizability: + 0.2906389 0.2906389 0.2906389 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + T2 T2 T2 + Frequencies -- 1373.5436 1373.5436 1373.5436 + Red. masses -- 1.1787 1.1787 1.1787 + Frc consts -- 1.3103 1.3103 1.3103 + IR Inten -- 15.3820 15.3820 15.3820 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 -0.09 -0.09 0.01 0.09 -0.09 0.12 -0.02 -0.01 + 2 1 -0.28 0.07 0.07 -0.03 -0.41 0.44 -0.41 0.27 0.21 + 3 1 0.04 0.40 0.45 0.30 -0.08 0.09 -0.39 0.29 -0.18 + 4 1 0.05 0.45 0.39 -0.35 -0.11 0.12 -0.35 -0.17 0.28 + 5 1 0.37 0.13 0.12 -0.02 -0.44 0.41 -0.33 -0.19 -0.25 + 4 5 6 + E E A1 + Frequencies -- 1593.3084 1593.3084 3051.3248 + Red. masses -- 1.0078 1.0078 1.0078 + Frc consts -- 1.5074 1.5074 5.5286 + IR Inten -- 0.0000 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 2 1 0.40 -0.14 -0.27 -0.08 0.39 -0.31 0.29 0.29 0.29 + 3 1 -0.40 0.14 -0.27 0.08 -0.39 -0.31 -0.29 -0.29 0.29 + 4 1 -0.40 -0.14 0.27 0.08 0.39 0.31 -0.29 0.29 -0.29 + 5 1 0.40 0.14 0.27 -0.08 -0.39 0.31 0.29 -0.29 -0.29 + 7 8 9 + T2 T2 T2 + Frequencies -- 3160.9657 3160.9657 3160.9657 + Red. masses -- 1.1019 1.1019 1.1019 + Frc consts -- 6.4866 6.4866 6.4866 + IR Inten -- 26.4454 26.4454 26.4454 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.08 -0.04 -0.00 0.04 0.08 0.09 0.00 0.00 + 2 1 -0.14 -0.12 -0.14 -0.38 -0.38 -0.37 -0.28 -0.30 -0.30 + 3 1 -0.39 -0.37 0.38 0.15 0.15 -0.13 -0.28 -0.29 0.29 + 4 1 0.39 -0.38 0.39 -0.13 0.14 -0.12 -0.27 0.29 -0.29 + 5 1 0.14 -0.13 -0.15 0.40 -0.39 -0.38 -0.27 0.28 0.28 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 1 and mass 1.00783 + Molecular mass: 16.03130 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 11.47621 11.47621 11.47621 + X 0.09927 0.26396 0.95941 + Y 0.05606 0.96116 -0.27024 + Z 0.99348 -0.08062 -0.08062 + This molecule is a spherical top. + Rotational symmetry number 12. + Rotational temperatures (Kelvin) 7.54726 7.54726 7.54726 + Rotational constants (GHZ): 157.25935 157.25935 157.25935 + Zero-point vibrational energy 118678.3 (Joules/Mol) + 28.36480 (Kcal/Mol) + Vibrational temperatures: 1976.22 1976.22 1976.22 2292.42 2292.42 + (Kelvin) 4390.18 4547.92 4547.92 4547.92 + + Zero-point correction= 0.045202 (Hartree/Particle) + Thermal correction to Energy= 0.048066 + Thermal correction to Enthalpy= 0.049010 + Thermal correction to Gibbs Free Energy= 0.027878 + Sum of electronic and zero-point Energies= -40.473181 + Sum of electronic and thermal Energies= -40.470317 + Sum of electronic and thermal Enthalpies= -40.469373 + Sum of electronic and thermal Free Energies= -40.490505 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 30.162 6.417 44.476 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 34.261 + Rotational 0.889 2.981 10.139 + Vibrational 28.385 0.455 0.076 + Q Log10(Q) Ln(Q) + Total Bot 0.150260D-12 -12.823156 -29.526407 + Total V=0 0.929804D+08 7.968391 18.347899 + Vib (Bot) 0.162396D-20 -20.789425 -47.869420 + Vib (V=0) 0.100490D+01 0.002122 0.004887 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.252294D+07 6.401907 14.740936 + Rotational 0.366743D+02 1.564362 3.602077 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000000 -0.000000000 -0.000000000 + 2 1 -0.000055389 0.000156671 0.000000000 + 3 1 -0.000055392 -0.000078334 -0.000135680 + 4 1 -0.000055392 -0.000078335 0.000135680 + 5 1 0.000166174 -0.000000002 -0.000000000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000166174 RMS 0.000085812 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000166174 RMS 0.000088824 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + The second derivative matrix: + R1 R2 R3 R4 A1 + R1 0.34828 + R2 0.00227 0.34828 + R3 0.00227 0.00227 0.34828 + R4 0.00227 0.00227 0.00227 0.34828 + A1 0.00191 0.00191 -0.00120 -0.00262 0.02043 + A2 0.00300 -0.00077 0.00334 -0.00556 -0.00905 + A3 0.00586 -0.00470 -0.00521 0.00405 -0.01353 + A4 -0.00077 0.00300 0.00334 -0.00556 -0.00905 + A5 -0.00470 0.00586 -0.00521 0.00405 -0.01353 + A6 -0.00529 -0.00529 0.00494 0.00565 0.02473 + D1 -0.00371 -0.00371 -0.00262 0.01003 -0.01394 + D2 0.00305 0.00305 -0.00785 0.00174 0.00844 + D3 -0.00402 0.00707 -0.00392 0.00087 0.00422 + D4 -0.00707 0.00402 0.00392 -0.00087 -0.00422 + A2 A3 A4 A5 A6 + A2 0.03853 + A3 -0.02340 0.07527 + A4 -0.00212 0.02564 0.03853 + A5 0.02564 -0.03647 -0.02340 0.07527 + A6 -0.02960 -0.02750 -0.02960 -0.02750 0.08946 + D1 -0.01121 0.01520 -0.01121 0.01520 0.00596 + D2 -0.00971 0.00719 -0.00971 0.00719 -0.00339 + D3 -0.01473 -0.00059 0.00502 0.00777 -0.00169 + D4 -0.00502 -0.00777 0.01473 0.00059 0.00169 + D1 D2 D3 D4 + D1 0.03080 + D2 0.00155 0.01914 + D3 0.00078 0.00957 0.01944 + D4 -0.00078 -0.00957 0.00987 0.01944 + ITU= 0 + Eigenvalues --- 0.03928 0.04426 0.06727 0.13600 0.13652 + Eigenvalues --- 0.34690 0.34691 0.34718 0.35510 + Angle between quadratic step and forces= 0.00 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00025014 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 2.67D-13 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.06644 -0.00017 0.00000 -0.00047 -0.00047 2.06597 + R2 2.06644 -0.00017 0.00000 -0.00047 -0.00047 2.06597 + R3 2.06644 -0.00017 0.00000 -0.00047 -0.00047 2.06597 + R4 2.06644 -0.00017 0.00000 -0.00047 -0.00047 2.06597 + A1 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 + A2 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 + A3 1.91063 -0.00000 0.00000 0.00000 -0.00000 1.91063 + A4 1.91063 -0.00000 0.00000 0.00000 -0.00000 1.91063 + A5 1.91063 0.00000 0.00000 -0.00000 -0.00000 1.91063 + A6 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 + D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 + D2 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 + D3 -2.09440 -0.00000 0.00000 0.00000 0.00000 -2.09440 + D4 2.09440 -0.00000 0.00000 0.00000 -0.00000 2.09440 + Item Value Threshold Converged? + Maximum Force 0.000166 0.000450 YES + RMS Force 0.000089 0.000300 YES + Maximum Displacement 0.000468 0.001800 YES + RMS Displacement 0.000250 0.001200 YES + Predicted change in Energy=-1.555256D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0935 -DE/DX = -0.0002 ! + ! R2 R(1,3) 1.0935 -DE/DX = -0.0002 ! + ! R3 R(1,4) 1.0935 -DE/DX = -0.0002 ! + ! R4 R(1,5) 1.0935 -DE/DX = -0.0002 ! + ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! + ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! + ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! + ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! + ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! + ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! + ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! + ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! + ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! + ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Dipole is zero, so no output in dipole orientation. + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.000000D+00 0.000000D+00 0.000000D+00 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.000000D+00 0.000000D+00 0.000000D+00 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.123562D+02 0.183100D+01 0.203726D+01 + aniso 0.000000D+00 0.000000D+00 0.000000D+00 + xx 0.123562D+02 0.183100D+01 0.203726D+01 + yx 0.000000D+00 0.000000D+00 0.000000D+00 + yy 0.123562D+02 0.183100D+01 0.203726D+01 + zx 0.000000D+00 0.000000D+00 0.000000D+00 + zy 0.000000D+00 0.000000D+00 0.000000D+00 + zz 0.123562D+02 0.183100D+01 0.203726D+01 + + ---------------------------------------------------------------------- + 1\1\GINC-SHAS0435\Freq\RB3LYP\6-31G(d)\C1H4\YANFEI@COLOSTATE.EDU\03-Ju + n-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G + (d) Freq\\step 2 (attempt 1) cycle 1\\0,1\C,-0.01336897,0.675133625,0. + \H,0.35112243,-0.355843483,-0.0000009227\H,0.3511419196,1.190615022,0. + 8928485418\H,0.3511404128,1.1906160875,-0.8928485418\H,-1.1068806424,0 + .6751468735,0.0000009227\\Version=ES64L-G16RevB.01\State=1-A1\HF=-40.5 + 183832\RMSD=1.914e-10\RMSF=8.581e-05\ZeroPoint=0.0452022\Thermal=0.048 + 0663\Dipole=0.,0.,0.\DipoleDeriv=0.0010285,0.,0.,0.,0.0010285,0.,0.,0. + ,0.0010285,0.0487573,0.0693125,0.,0.0693125,-0.1227907,-0.0000002,0.,- + 0.0000002,0.0732621,0.0487547,-0.0346576,-0.0600293,-0.0346576,0.02425 + 02,-0.0848918,-0.0600293,-0.0848918,-0.0737763,0.0487549,-0.0346575,0. + 0600291,-0.0346575,0.02425,0.084892,0.0600291,0.084892,-0.0737763,-0.1 + 472955,0.0000027,0.0000002,0.0000027,0.0732621,0.,0.0000002,0.,0.07326 + 21\Polar=12.3562054,0.,12.3562054,0.,0.,12.3562054\Quadrupole=0.,0.,0. + ,0.,0.,0.\PG=TD [O(C1),4C3(H1)]\NImag=0\\0.55837226,0.,0.55837226,0.,0 + .,0.55837226,-0.07870353,0.08610527,0.00000008,0.08028411,0.08610527,- + 0.29181377,-0.00000022,-0.09474666,0.31478174,0.00000008,-0.00000022,- + 0.04826189,-0.00000008,0.00000024,0.04678740,-0.07870679,-0.04305434,- + 0.07457302,0.00354670,0.00464775,0.01119370,0.08028769,-0.04305434,-0. + 10914817,-0.10545914,-0.01201850,-0.01280769,-0.02605929,0.04737520,0. + 11378412,-0.07457302,-0.10545914,-0.23092424,0.00157177,0.00115665,0.0 + 0156964,0.08205705,0.11604285,0.24778143,-0.07870653,-0.04305425,0.074 + 57271,0.00354668,0.00464776,-0.01119370,0.00354696,0.00737041,-0.00962 + 243,0.08028741,-0.04305425,-0.10914842,0.10545936,-0.01201845,-0.01280 + 772,0.02605929,0.00737037,0.00875821,-0.01360779,0.04737511,0.11378440 + ,0.07457271,0.10545936,-0.23092424,-0.00157179,-0.00115667,0.00156969, + 0.00962240,0.01360781,-0.01999652,-0.08205671,-0.11604309,0.24778143,- + 0.32225541,0.00000332,0.00000023,-0.00867396,-0.00065412,0.,-0.0086745 + 6,0.00032723,0.00056664,-0.00867452,0.00032723,-0.00056662,0.34827845, + 0.00000332,-0.04826189,0.,0.03267833,0.00264744,-0.00000003,-0.0163389 + 8,-0.00058647,0.00186744,-0.01633902,-0.00058647,-0.00186741,-0.000003 + 65,0.04678740,0.00000023,0.,-0.04826189,0.00000003,0.,-0.00166483,-0.0 + 2830013,0.00186777,0.00156969,0.02830012,-0.00186778,0.00156964,-0.000 + 00025,0.,0.04678740\\0.,0.,0.,0.00005539,-0.00015667,0.,0.00005539,0.0 + 0007833,0.00013568,0.00005539,0.00007833,-0.00013568,-0.00016617,0.,0. + \\\@ + + + LEARN FROM YESTERDAY, + LIVE FOR TODAY, + LOOK TO TOMORROW, + REST THIS AFTERNOON. + + -- SNOOPY + Job cpu time: 0 days 0 hours 1 minutes 10.9 seconds. + Elapsed time: 0 days 0 hours 0 minutes 3.7 seconds. + File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16 + Normal termination of Gaussian 16 at Mon Jun 3 14:27:53 2019. diff --git a/goodvibes/examples/neopentane.out b/goodvibes/examples/neopentane.out new file mode 100644 index 0000000..ecc83f6 --- /dev/null +++ b/goodvibes/examples/neopentane.out @@ -0,0 +1,3304 @@ +Job Start Time: Mon Jun 3 14:27:49 MDT 2019 +SLURM Job ID: 2467350 +SLURM Job Name: CCH44 + Entering Gaussian System, Link 0=/projects/yanfei@colostate.edu/g16/g16 + Initial command: + /projects/yanfei@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/yanfei@colostate.edu/2467350/Gau-125858.inp" -scrdir="/gpfs/summit/scratch/yanfei@colostate.edu/2467350/" + Entering Link 1 = /projects/yanfei@colostate.edu/g16/l1.exe PID= 125859. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 3-Jun-2019 + ****************************************** + %mem=96GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + -------------------------------- + #b3lyp/6-31g(d) opt freq=noraman + -------------------------------- + 1/18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + -------------------------- + step 2 (attempt 1) cycle 1 + -------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -0.01337 0.67513 0. + C -1.55337 0.67515 0. + H -1.91004 0.16906 0.87267 + H -1.91002 1.68396 0.00196 + H -1.91004 0.17245 -0.87463 + C 0.49995 -0.7768 0. + H 1.56995 -0.77681 -0.00038 + H 0.14358 -1.28109 0.87384 + H 0.14296 -1.28131 -0.87346 + C 0.49997 1.40109 -1.2574 + H 0.14311 2.40983 -1.25753 + H 1.56997 1.4013 -1.25728 + H 0.14351 0.89654 -2.13106 + C 0.49997 1.40109 1.2574 + H 0.14314 0.8968 2.13106 + H 1.56997 1.40091 1.2575 + H 0.14348 2.40996 1.25731 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.54 estimate D2E/DX2 ! + ! R2 R(1,6) 1.54 estimate D2E/DX2 ! + ! R3 R(1,10) 1.54 estimate D2E/DX2 ! + ! R4 R(1,14) 1.54 estimate D2E/DX2 ! + ! R5 R(2,3) 1.07 estimate D2E/DX2 ! + ! R6 R(2,4) 1.07 estimate D2E/DX2 ! + ! R7 R(2,5) 1.07 estimate D2E/DX2 ! + ! R8 R(6,7) 1.07 estimate D2E/DX2 ! + ! R9 R(6,8) 1.07 estimate D2E/DX2 ! + ! R10 R(6,9) 1.07 estimate D2E/DX2 ! + ! R11 R(10,11) 1.07 estimate D2E/DX2 ! + ! R12 R(10,12) 1.07 estimate D2E/DX2 ! + ! R13 R(10,13) 1.07 estimate D2E/DX2 ! + ! R14 R(14,15) 1.07 estimate D2E/DX2 ! + ! R15 R(14,16) 1.07 estimate D2E/DX2 ! + ! R16 R(14,17) 1.07 estimate D2E/DX2 ! + ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! + ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! + ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! + ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! + ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! + ! A6 A(10,1,14) 109.4713 estimate D2E/DX2 ! + ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! + ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! + ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! + ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! + ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! + ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! + ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! + ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! + ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! + ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! + ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! + ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! + ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! + ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! + ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! + ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! + ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! + ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! + ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! + ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! + ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! + ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! + ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! + ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) 59.8889 estimate D2E/DX2 ! + ! D2 D(6,1,2,4) 179.8889 estimate D2E/DX2 ! + ! D3 D(6,1,2,5) -60.1111 estimate D2E/DX2 ! + ! D4 D(10,1,2,3) 179.8889 estimate D2E/DX2 ! + ! D5 D(10,1,2,4) -60.1111 estimate D2E/DX2 ! + ! D6 D(10,1,2,5) 59.8889 estimate D2E/DX2 ! + ! D7 D(14,1,2,3) -60.1111 estimate D2E/DX2 ! + ! D8 D(14,1,2,4) 59.8889 estimate D2E/DX2 ! + ! D9 D(14,1,2,5) 179.8889 estimate D2E/DX2 ! + ! D10 D(2,1,6,7) 179.9785 estimate D2E/DX2 ! + ! D11 D(2,1,6,8) -60.0215 estimate D2E/DX2 ! + ! D12 D(2,1,6,9) 59.9785 estimate D2E/DX2 ! + ! D13 D(10,1,6,7) 59.9785 estimate D2E/DX2 ! + ! D14 D(10,1,6,8) 179.9785 estimate D2E/DX2 ! + ! D15 D(10,1,6,9) -60.0215 estimate D2E/DX2 ! + ! D16 D(14,1,6,7) -60.0216 estimate D2E/DX2 ! + ! D17 D(14,1,6,8) 59.9785 estimate D2E/DX2 ! + ! D18 D(14,1,6,9) 179.9785 estimate D2E/DX2 ! + ! D19 D(2,1,10,11) 59.9855 estimate D2E/DX2 ! + ! D20 D(2,1,10,12) 179.9855 estimate D2E/DX2 ! + ! D21 D(2,1,10,13) -60.0145 estimate D2E/DX2 ! + ! D22 D(6,1,10,11) 179.9855 estimate D2E/DX2 ! + ! D23 D(6,1,10,12) -60.0145 estimate D2E/DX2 ! + ! D24 D(6,1,10,13) 59.9855 estimate D2E/DX2 ! + ! D25 D(14,1,10,11) -60.0145 estimate D2E/DX2 ! + ! D26 D(14,1,10,12) 59.9855 estimate D2E/DX2 ! + ! D27 D(14,1,10,13) 179.9855 estimate D2E/DX2 ! + ! D28 D(2,1,14,15) 59.9888 estimate D2E/DX2 ! + ! D29 D(2,1,14,16) 179.9888 estimate D2E/DX2 ! + ! D30 D(2,1,14,17) -60.0112 estimate D2E/DX2 ! + ! D31 D(6,1,14,15) -60.0112 estimate D2E/DX2 ! + ! D32 D(6,1,14,16) 59.9888 estimate D2E/DX2 ! + ! D33 D(6,1,14,17) 179.9888 estimate D2E/DX2 ! + ! D34 D(10,1,14,15) 179.9888 estimate D2E/DX2 ! + ! D35 D(10,1,14,16) -60.0112 estimate D2E/DX2 ! + ! D36 D(10,1,14,17) 59.9888 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 92 maximum allowed number of steps= 102. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.013369 0.675134 0.000000 + 2 6 0 -1.553369 0.675153 0.000000 + 3 1 0 -1.910042 0.169061 0.872672 + 4 1 0 -1.910023 1.683961 0.001956 + 5 1 0 -1.910042 0.172449 -0.874628 + 6 6 0 0.499947 -0.776798 0.000000 + 7 1 0 1.569947 -0.776811 -0.000379 + 8 1 0 0.143583 -1.281087 0.873841 + 9 1 0 0.142964 -1.281307 -0.873462 + 10 6 0 0.499973 1.401090 -1.257405 + 11 1 0 0.143110 2.409826 -1.257533 + 12 1 0 1.569973 1.401298 -1.257277 + 13 1 0 0.143509 0.896544 -2.131056 + 14 6 0 0.499973 1.401090 1.257405 + 15 1 0 0.143139 0.896805 2.131056 + 16 1 0 1.569973 1.400906 1.257503 + 17 1 0 0.143480 2.409957 1.257307 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.540000 0.000000 + 3 H 2.148263 1.070000 0.000000 + 4 H 2.148263 1.070000 1.747303 0.000000 + 5 H 2.148263 1.070000 1.747303 1.747303 0.000000 + 6 C 1.540000 2.514810 2.732078 3.444313 2.733878 + 7 H 2.148263 3.444314 3.710419 4.262111 3.711567 + 8 H 2.148263 2.733152 2.514022 3.710659 3.063868 + 9 H 2.148263 2.732803 3.060618 3.711324 2.515600 + 10 C 1.540000 2.514809 3.444313 2.733878 2.732078 + 11 H 2.148263 2.732860 3.711365 2.515660 3.060703 + 12 H 2.148263 3.444314 4.262111 3.711595 3.710390 + 13 H 2.148263 2.733095 3.710618 3.063782 2.513961 + 14 C 1.540000 2.514809 2.733878 2.732078 3.444313 + 15 H 2.148263 2.732887 2.515689 3.060744 3.711385 + 16 H 2.148263 3.444314 3.711609 3.710376 4.262112 + 17 H 2.148263 2.733068 3.063741 2.513931 3.710598 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.070000 0.000000 + 8 H 1.070000 1.747303 0.000000 + 9 H 1.070000 1.747303 1.747303 0.000000 + 10 C 2.514809 2.732803 3.444314 2.733152 0.000000 + 11 H 3.444314 3.710924 4.262112 3.711061 1.070000 + 12 H 2.733094 2.514747 3.710989 3.062684 1.070000 + 13 H 2.732860 3.061801 3.710995 2.514871 1.070000 + 14 C 2.514809 2.733152 2.732803 3.444314 2.514810 + 15 H 2.733068 3.062644 2.514717 3.710970 3.444314 + 16 H 2.732886 2.514900 3.061841 3.711015 2.733068 + 17 H 3.444314 3.711074 3.710910 4.262112 2.732888 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.747303 0.000000 + 13 H 1.747303 1.747303 0.000000 + 14 C 2.733096 2.732860 3.444315 0.000000 + 15 H 3.711033 3.710953 4.262112 1.070000 0.000000 + 16 H 3.062558 2.514780 3.710999 1.070000 1.747303 + 17 H 2.514840 3.061929 3.710987 1.070000 1.747303 + 16 17 + 16 H 0.000000 + 17 H 1.747303 0.000000 + This structure is nearly, but not quite of a higher symmetry. + Consider Symm=Loose if the higher symmetry is desired. + This structure is nearly, but not quite of a higher symmetry. + Consider Symm=Loose if the higher symmetry is desired. + Stoichiometry C5H12 + Framework group C1[X(C5H12)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 -0.605360 1.416016 -0.006142 + 3 1 0 -1.219751 1.545012 0.860336 + 4 1 0 0.181956 2.140540 0.003813 + 5 1 0 -1.198893 1.546351 -0.886841 + 6 6 0 -1.133177 -1.042774 -0.011512 + 7 1 0 -0.712565 -2.026629 -0.007624 + 8 1 0 -1.745800 -0.913354 0.856153 + 9 1 0 -1.728502 -0.912864 -0.891064 + 10 6 0 0.882037 -0.186616 -1.248513 + 11 1 0 1.669226 0.538072 -1.240644 + 12 1 0 1.302846 -1.170384 -1.244116 + 13 1 0 0.286883 -0.057197 -2.128253 + 14 6 0 0.856500 -0.186626 1.266167 + 15 1 0 0.243697 -0.056772 2.133640 + 16 1 0 1.276949 -1.170549 1.270531 + 17 1 0 1.643954 0.537773 1.274069 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.4684125 4.4684121 4.4684108 + Standard basis: 6-31G(d) (6D, 7F) + There are 99 symmetry adapted cartesian basis functions of A symmetry. + There are 99 symmetry adapted basis functions of A symmetry. + 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 199.6214412269 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 99 RedAO= T EigKep= 3.99D-03 NBF= 99 + NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -197.766061969 A.U. after 11 cycles + NFock= 11 Conv=0.49D-08 -V/T= 2.0081 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.18564 -10.15809 -10.15809 -10.15809 -10.15808 + Alpha occ. eigenvalues -- -0.81494 -0.68335 -0.68335 -0.68335 -0.52471 + Alpha occ. eigenvalues -- -0.44610 -0.44610 -0.44610 -0.40208 -0.40208 + Alpha occ. eigenvalues -- -0.36579 -0.36579 -0.36579 -0.31085 -0.31085 + Alpha occ. eigenvalues -- -0.31084 + Alpha virt. eigenvalues -- 0.07805 0.14479 0.14479 0.14479 0.17357 + Alpha virt. eigenvalues -- 0.17357 0.17357 0.19391 0.19392 0.22157 + Alpha virt. eigenvalues -- 0.23663 0.23663 0.23663 0.25004 0.25004 + Alpha virt. eigenvalues -- 0.25004 0.50642 0.50642 0.51588 0.51589 + Alpha virt. eigenvalues -- 0.51589 0.62484 0.64314 0.64314 0.64314 + Alpha virt. eigenvalues -- 0.75916 0.75916 0.75916 0.86811 0.86811 + Alpha virt. eigenvalues -- 0.86811 0.91350 0.91350 0.91350 0.93373 + Alpha virt. eigenvalues -- 0.94264 0.94264 0.94264 0.96652 0.97661 + Alpha virt. eigenvalues -- 0.97661 1.02093 1.02093 1.02093 1.40052 + Alpha virt. eigenvalues -- 1.40052 1.51022 1.51022 1.51023 1.70002 + Alpha virt. eigenvalues -- 1.73685 1.73685 1.73685 1.87681 1.87681 + Alpha virt. eigenvalues -- 1.87681 2.11916 2.11916 2.11916 2.12720 + Alpha virt. eigenvalues -- 2.12720 2.26072 2.27963 2.27963 2.27963 + Alpha virt. eigenvalues -- 2.30818 2.30818 2.30818 2.59221 2.59221 + Alpha virt. eigenvalues -- 2.72119 2.72119 2.72119 4.17645 4.32724 + Alpha virt. eigenvalues -- 4.32724 4.32724 4.66657 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.710996 0.398142 -0.030990 -0.030988 -0.030988 0.398133 + 2 C 0.398142 5.125796 0.370807 0.370805 0.370806 -0.063390 + 3 H -0.030990 0.370807 0.578064 -0.030319 -0.030319 -0.005304 + 4 H -0.030988 0.370805 -0.030319 0.578065 -0.030319 0.006324 + 5 H -0.030988 0.370806 -0.030319 -0.030319 0.578063 -0.005267 + 6 C 0.398133 -0.063390 -0.005304 0.006324 -0.005267 5.125772 + 7 H -0.030988 0.006324 -0.000066 -0.000239 -0.000068 0.370809 + 8 H -0.030982 -0.005289 0.004587 -0.000067 -0.000220 0.370802 + 9 H -0.030997 -0.005281 -0.000219 -0.000067 0.004571 0.370812 + 10 C 0.398143 -0.063390 0.006324 -0.005266 -0.005304 -0.063388 + 11 H -0.030994 -0.005281 -0.000067 0.004571 -0.000220 0.006324 + 12 H -0.030989 0.006324 -0.000239 -0.000068 -0.000066 -0.005285 + 13 H -0.030983 -0.005290 -0.000067 -0.000220 0.004588 -0.005286 + 14 C 0.398141 -0.063389 -0.005266 -0.005305 0.006324 -0.063392 + 15 H -0.030996 -0.005279 0.004571 -0.000220 -0.000067 -0.005285 + 16 H -0.030990 0.006324 -0.000068 -0.000066 -0.000239 -0.005285 + 17 H -0.030980 -0.005292 -0.000220 0.004588 -0.000067 0.006324 + 7 8 9 10 11 12 + 1 C -0.030988 -0.030982 -0.030997 0.398143 -0.030994 -0.030989 + 2 C 0.006324 -0.005289 -0.005281 -0.063390 -0.005281 0.006324 + 3 H -0.000066 0.004587 -0.000219 0.006324 -0.000067 -0.000239 + 4 H -0.000239 -0.000067 -0.000067 -0.005266 0.004571 -0.000068 + 5 H -0.000068 -0.000220 0.004571 -0.005304 -0.000220 -0.000066 + 6 C 0.370809 0.370802 0.370812 -0.063388 0.006324 -0.005285 + 7 H 0.578069 -0.030319 -0.030321 -0.005288 -0.000067 0.004580 + 8 H -0.030319 0.578068 -0.030320 0.006324 -0.000239 -0.000067 + 9 H -0.030321 -0.030320 0.578074 -0.005283 -0.000067 -0.000220 + 10 C -0.005288 0.006324 -0.005283 5.125807 0.370812 0.370804 + 11 H -0.000067 -0.000239 -0.000067 0.370812 0.578063 -0.030319 + 12 H 0.004580 -0.000067 -0.000220 0.370804 -0.030319 0.578063 + 13 H -0.000220 -0.000067 0.004579 0.370800 -0.030318 -0.030318 + 14 C -0.005283 -0.005288 0.006324 -0.063391 -0.005284 -0.005286 + 15 H -0.000220 0.004580 -0.000067 0.006324 -0.000067 -0.000067 + 16 H 0.004579 -0.000220 -0.000067 -0.005285 -0.000220 0.004580 + 17 H -0.000067 -0.000067 -0.000239 -0.005286 0.004579 -0.000220 + 13 14 15 16 17 + 1 C -0.030983 0.398141 -0.030996 -0.030990 -0.030980 + 2 C -0.005290 -0.063389 -0.005279 0.006324 -0.005292 + 3 H -0.000067 -0.005266 0.004571 -0.000068 -0.000220 + 4 H -0.000220 -0.005305 -0.000220 -0.000066 0.004588 + 5 H 0.004588 0.006324 -0.000067 -0.000239 -0.000067 + 6 C -0.005286 -0.063392 -0.005285 -0.005285 0.006324 + 7 H -0.000220 -0.005283 -0.000220 0.004579 -0.000067 + 8 H -0.000067 -0.005288 0.004580 -0.000220 -0.000067 + 9 H 0.004579 0.006324 -0.000067 -0.000067 -0.000239 + 10 C 0.370800 -0.063391 0.006324 -0.005285 -0.005286 + 11 H -0.030318 -0.005284 -0.000067 -0.000220 0.004579 + 12 H -0.030318 -0.005286 -0.000067 0.004580 -0.000220 + 13 H 0.578060 0.006324 -0.000239 -0.000067 -0.000067 + 14 C 0.006324 5.125808 0.370810 0.370806 0.370801 + 15 H -0.000239 0.370810 0.578066 -0.030320 -0.030318 + 16 H -0.000067 0.370806 -0.030320 0.578063 -0.030317 + 17 H -0.000067 0.370801 -0.030318 -0.030317 0.578057 + Mulliken charges: + 1 + 1 C 0.068310 + 2 C -0.433447 + 3 H 0.138790 + 4 H 0.138789 + 5 H 0.138790 + 6 C -0.433419 + 7 H 0.138783 + 8 H 0.138782 + 9 H 0.138786 + 10 C -0.433457 + 11 H 0.138793 + 12 H 0.138792 + 13 H 0.138790 + 14 C -0.433455 + 15 H 0.138793 + 16 H 0.138792 + 17 H 0.138789 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.068310 + 2 C -0.017078 + 6 C -0.017067 + 10 C -0.017082 + 14 C -0.017082 + Electronic spatial extent (au): = 478.9036 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -34.9159 YY= -34.9159 ZZ= -34.9159 + XY= -0.0000 XZ= -0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= -0.0000 ZZ= 0.0000 + XY= -0.0000 XZ= -0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.3806 YYY= -1.7767 ZZZ= -0.0899 XYY= 2.5045 + XXY= 1.1572 XXZ= 0.0642 XZZ= -2.8848 YZZ= 0.6197 + YYZ= 0.0257 XYZ= 0.0064 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -221.4487 YYYY= -220.5879 ZZZZ= -220.6652 XXXY= 0.3618 + XXXZ= -0.0201 YYYX= -0.1683 YYYZ= 0.0005 ZZZX= 0.0097 + ZZZY= -0.0100 XXYY= -73.3596 XXZZ= -73.2822 YYZZ= -74.1432 + XXYZ= 0.0095 YYXZ= 0.0104 ZZXY= -0.1936 + N-N= 1.996214412269D+02 E-N=-8.557259771066D+02 KE= 1.961797796308D+02 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000008314 -0.000052885 0.000003680 + 2 6 0.025325352 -0.000000520 -0.000000446 + 3 1 -0.009783102 -0.008063740 0.013922445 + 4 1 -0.009779168 0.016090935 0.000021999 + 5 1 -0.009783268 -0.008026434 -0.013943690 + 6 6 -0.008438952 0.023894333 -0.000004739 + 7 1 0.018425346 -0.003854519 -0.000006361 + 8 1 -0.004320836 -0.011897358 0.013934260 + 9 1 -0.004328137 -0.011902586 -0.013931236 + 10 6 -0.008445819 -0.011923441 0.020678604 + 11 1 -0.004327352 0.018017208 -0.003345792 + 12 1 0.018430096 0.001936841 -0.003342202 + 13 1 -0.004320235 -0.006116226 -0.017275761 + 14 6 -0.008445470 -0.011937017 -0.020677361 + 15 1 -0.004325990 -0.006112090 0.017277265 + 16 1 0.018430550 0.001928295 0.003346935 + 17 1 -0.004321330 0.018019204 0.003342401 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.025325352 RMS 0.011564208 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.018431439 RMS 0.007412463 + Search for a local minimum. + Step number 1 out of a maximum of 92 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.04739 + Eigenvalues --- 0.04739 0.04739 0.05720 0.05720 0.05720 + Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 + Eigenvalues --- 0.14387 0.14387 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 + Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 + Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 + Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 + RFO step: Lambda=-1.29096781D-02 EMin= 2.36824101D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.03001752 RMS(Int)= 0.00026531 + Iteration 2 RMS(Cart)= 0.00030922 RMS(Int)= 0.00014012 + Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014012 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91018 0.00402 0.00000 0.01349 0.01349 2.92366 + R2 2.91018 0.00399 0.00000 0.01339 0.01339 2.92357 + R3 2.91018 0.00403 0.00000 0.01352 0.01352 2.92370 + R4 2.91018 0.00403 0.00000 0.01351 0.01351 2.92369 + R5 2.02201 0.01843 0.00000 0.04784 0.04784 2.06985 + R6 2.02201 0.01843 0.00000 0.04785 0.04785 2.06985 + R7 2.02201 0.01843 0.00000 0.04784 0.04784 2.06985 + R8 2.02201 0.01842 0.00000 0.04783 0.04783 2.06984 + R9 2.02201 0.01843 0.00000 0.04784 0.04784 2.06984 + R10 2.02201 0.01843 0.00000 0.04784 0.04784 2.06985 + R11 2.02201 0.01843 0.00000 0.04784 0.04784 2.06985 + R12 2.02201 0.01843 0.00000 0.04785 0.04785 2.06985 + R13 2.02201 0.01843 0.00000 0.04784 0.04784 2.06985 + R14 2.02201 0.01843 0.00000 0.04784 0.04784 2.06985 + R15 2.02201 0.01843 0.00000 0.04785 0.04785 2.06985 + R16 2.02201 0.01843 0.00000 0.04784 0.04784 2.06985 + A1 1.91063 0.00000 0.00000 0.00005 0.00005 1.91068 + A2 1.91063 -0.00000 0.00000 -0.00004 -0.00004 1.91059 + A3 1.91063 -0.00000 0.00000 -0.00004 -0.00004 1.91060 + A4 1.91063 0.00000 0.00000 0.00003 0.00003 1.91067 + A5 1.91063 0.00000 0.00000 0.00002 0.00002 1.91066 + A6 1.91063 -0.00000 0.00000 -0.00003 -0.00003 1.91061 + A7 1.91063 0.00390 0.00000 0.02259 0.02232 1.93295 + A8 1.91063 0.00389 0.00000 0.02252 0.02225 1.93289 + A9 1.91063 0.00391 0.00000 0.02259 0.02232 1.93296 + A10 1.91063 -0.00390 0.00000 -0.02257 -0.02282 1.88781 + A11 1.91063 -0.00390 0.00000 -0.02256 -0.02282 1.88781 + A12 1.91063 -0.00390 0.00000 -0.02256 -0.02282 1.88782 + A13 1.91063 0.00390 0.00000 0.02255 0.02228 1.93291 + A14 1.91063 0.00390 0.00000 0.02253 0.02227 1.93290 + A15 1.91063 0.00390 0.00000 0.02255 0.02229 1.93292 + A16 1.91063 -0.00390 0.00000 -0.02253 -0.02279 1.88785 + A17 1.91063 -0.00390 0.00000 -0.02255 -0.02280 1.88783 + A18 1.91063 -0.00390 0.00000 -0.02255 -0.02280 1.88783 + A19 1.91063 0.00390 0.00000 0.02257 0.02231 1.93294 + A20 1.91063 0.00391 0.00000 0.02259 0.02233 1.93296 + A21 1.91063 0.00390 0.00000 0.02256 0.02230 1.93293 + A22 1.91063 -0.00390 0.00000 -0.02258 -0.02283 1.88780 + A23 1.91063 -0.00390 0.00000 -0.02258 -0.02283 1.88780 + A24 1.91063 -0.00390 0.00000 -0.02257 -0.02283 1.88781 + A25 1.91063 0.00390 0.00000 0.02257 0.02231 1.93294 + A26 1.91063 0.00391 0.00000 0.02259 0.02232 1.93295 + A27 1.91063 0.00390 0.00000 0.02257 0.02231 1.93294 + A28 1.91063 -0.00390 0.00000 -0.02258 -0.02284 1.88780 + A29 1.91063 -0.00390 0.00000 -0.02258 -0.02283 1.88780 + A30 1.91063 -0.00390 0.00000 -0.02257 -0.02283 1.88781 + D1 1.04526 0.00001 0.00000 0.00042 0.00042 1.04567 + D2 3.13965 0.00001 0.00000 0.00040 0.00040 3.14005 + D3 -1.04914 0.00000 0.00000 0.00039 0.00039 -1.04875 + D4 3.13965 0.00001 0.00000 0.00046 0.00046 3.14011 + D5 -1.04914 0.00001 0.00000 0.00044 0.00044 -1.04870 + D6 1.04526 0.00001 0.00000 0.00043 0.00043 1.04569 + D7 -1.04914 0.00001 0.00000 0.00038 0.00038 -1.04876 + D8 1.04526 0.00000 0.00000 0.00036 0.00036 1.04562 + D9 3.13965 0.00000 0.00000 0.00035 0.00035 3.14000 + D10 3.14122 0.00000 0.00000 0.00004 0.00004 3.14125 + D11 -1.04757 0.00000 0.00000 0.00004 0.00004 -1.04753 + D12 1.04682 0.00000 0.00000 0.00003 0.00003 1.04685 + D13 1.04682 0.00000 0.00000 0.00004 0.00004 1.04686 + D14 3.14122 0.00000 0.00000 0.00005 0.00005 3.14126 + D15 -1.04757 0.00000 0.00000 0.00004 0.00004 -1.04754 + D16 -1.04757 0.00000 0.00000 0.00004 0.00004 -1.04754 + D17 1.04682 0.00000 0.00000 0.00004 0.00004 1.04686 + D18 3.14122 -0.00000 0.00000 0.00003 0.00003 3.14125 + D19 1.04694 -0.00000 0.00000 -0.00007 -0.00007 1.04687 + D20 3.14134 -0.00000 0.00000 -0.00007 -0.00007 3.14127 + D21 -1.04745 -0.00000 0.00000 -0.00006 -0.00006 -1.04751 + D22 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 + D23 -1.04745 0.00000 0.00000 -0.00002 -0.00002 -1.04747 + D24 1.04694 0.00000 0.00000 -0.00001 -0.00001 1.04693 + D25 -1.04745 0.00000 0.00000 0.00001 0.00001 -1.04744 + D26 1.04694 0.00000 0.00000 0.00002 0.00002 1.04696 + D27 3.14134 0.00000 0.00000 0.00002 0.00002 3.14136 + D28 1.04700 0.00000 0.00000 0.00003 0.00003 1.04703 + D29 3.14140 0.00000 0.00000 0.00003 0.00003 3.14143 + D30 -1.04739 0.00000 0.00000 0.00004 0.00004 -1.04736 + D31 -1.04739 -0.00000 0.00000 -0.00002 -0.00002 -1.04741 + D32 1.04700 -0.00000 0.00000 -0.00002 -0.00002 1.04698 + D33 3.14140 -0.00000 0.00000 -0.00002 -0.00001 3.14138 + D34 3.14140 -0.00000 0.00000 -0.00006 -0.00006 3.14134 + D35 -1.04739 -0.00000 0.00000 -0.00006 -0.00006 -1.04745 + D36 1.04700 -0.00000 0.00000 -0.00005 -0.00005 1.04695 + Item Value Threshold Converged? + Maximum Force 0.018431 0.000450 NO + RMS Force 0.007412 0.000300 NO + Maximum Displacement 0.076333 0.001800 NO + RMS Displacement 0.030147 0.001200 NO + Predicted change in Energy=-6.715537D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.013353 0.675070 -0.000000 + 2 6 0 -1.560490 0.675147 0.000002 + 3 1 0 -1.948577 0.161658 0.886251 + 4 1 0 -1.948435 1.699462 0.001608 + 5 1 0 -1.948584 0.164433 -0.887846 + 6 6 0 0.502340 -0.783536 -0.000039 + 7 1 0 1.597378 -0.807940 -0.000390 + 8 1 0 0.149103 -1.319992 0.887175 + 9 1 0 0.148543 -1.320164 -0.886930 + 10 6 0 0.502337 1.404478 -1.263216 + 11 1 0 0.148597 2.440882 -1.284456 + 12 1 0 1.597383 1.416961 -1.284266 + 13 1 0 0.149052 0.904437 -2.171437 + 14 6 0 0.502349 1.404398 1.263249 + 15 1 0 0.148671 0.904593 2.171450 + 16 1 0 1.597395 1.416439 1.284538 + 17 1 0 0.149018 2.440945 1.284308 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.547137 0.000000 + 3 H 2.189549 1.095317 0.000000 + 4 H 2.189503 1.095320 1.774101 0.000000 + 5 H 2.189552 1.095317 1.774099 1.774103 0.000000 + 6 C 1.547085 2.526465 2.772345 3.488779 2.773784 + 7 H 2.189469 3.488793 3.781541 4.342794 3.782451 + 8 H 2.189462 2.773150 2.568180 3.781666 3.123221 + 9 H 2.189478 2.772852 3.120558 3.782189 2.569430 + 10 C 1.547155 2.526440 3.488809 2.773640 2.772296 + 11 H 2.189555 2.772839 3.782192 2.569282 3.120527 + 12 H 2.189569 3.488809 4.342898 3.782340 3.781514 + 13 H 2.189549 2.773131 3.781696 3.123082 2.568129 + 14 C 1.547148 2.526441 2.773728 2.772208 3.488809 + 15 H 2.189549 2.772915 2.569462 3.120558 3.782275 + 16 H 2.189561 3.488808 3.782463 3.781391 4.342895 + 17 H 2.189550 2.773067 3.123060 2.567961 3.781625 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.095310 0.000000 + 8 H 1.095313 1.774112 0.000000 + 9 H 1.095316 1.774105 1.774106 0.000000 + 10 C 2.526464 2.772839 3.488796 2.773163 0.000000 + 11 H 3.488802 3.781883 4.342829 3.781996 1.095316 + 12 H 2.773183 2.568759 3.782008 3.122317 1.095319 + 13 H 2.772911 3.121431 3.781957 2.568814 1.095317 + 14 C 2.526450 2.773141 2.772817 3.488794 2.526464 + 15 H 2.773126 3.122245 2.568685 3.781961 3.488824 + 16 H 2.772936 2.568833 3.121459 3.781989 2.773147 + 17 H 3.488791 3.781991 3.781847 4.342835 2.772900 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.774090 0.000000 + 13 H 1.774091 1.774096 0.000000 + 14 C 2.773129 2.772921 3.488818 0.000000 + 15 H 3.781993 3.781965 4.342887 1.095318 0.000000 + 16 H 3.122216 2.568804 3.782011 1.095319 1.774091 + 17 H 2.568765 3.121519 3.781935 1.095316 1.774091 + 16 17 + 16 H 0.000000 + 17 H 1.774094 0.000000 + Stoichiometry C5H12 + Framework group C1[X(C5H12)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.000023 -0.000041 -0.000022 + 2 6 0 0.393035 0.894289 -1.199735 + 3 1 0 -0.492262 1.177190 -1.779334 + 4 1 0 0.883375 1.811354 -0.855812 + 5 1 0 1.083761 0.367290 -1.866735 + 6 6 0 -0.690922 -1.283665 -0.518134 + 7 1 0 -0.978159 -1.933269 0.315661 + 8 1 0 -1.594746 -1.035983 -1.085115 + 9 1 0 -0.019706 -1.847559 -1.174799 + 10 6 0 1.270398 -0.383301 0.795484 + 11 1 0 1.776972 0.511707 1.172392 + 12 1 0 1.015695 -1.017458 1.651459 + 13 1 0 1.974465 -0.932532 0.161170 + 14 6 0 -0.972507 0.772681 0.922388 + 15 1 0 -1.880780 1.054984 0.379188 + 16 1 0 -1.264967 0.157599 1.780214 + 17 1 0 -0.503534 1.686905 1.301829 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.3851738 4.3851479 4.3851044 + Standard basis: 6-31G(d) (6D, 7F) + There are 99 symmetry adapted cartesian basis functions of A symmetry. + There are 99 symmetry adapted basis functions of A symmetry. + 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 197.2574660894 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 99 RedAO= T EigKep= 4.23D-03 NBF= 99 + NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467350/Gau-125859.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.727737 0.318508 0.607412 -0.001675 Ang= 86.61 deg. + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB3LYP) = -197.772806343 A.U. after 10 cycles + NFock= 10 Conv=0.34D-08 -V/T= 2.0105 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000011026 0.000023383 -0.000019741 + 2 6 0.006411944 0.000004153 0.000005553 + 3 1 -0.001099411 -0.000308952 0.000541345 + 4 1 -0.001108704 0.000621804 -0.000005102 + 5 1 -0.001101877 -0.000316227 -0.000536386 + 6 6 -0.002138196 0.006035638 0.000001300 + 7 1 0.000958303 -0.000834535 -0.000000557 + 8 1 0.000074409 -0.001148327 0.000542496 + 9 1 0.000077857 -0.001146862 -0.000539825 + 10 6 -0.002132443 -0.003022361 0.005233979 + 11 1 0.000069301 0.001038406 -0.000712284 + 12 1 0.000956608 0.000414751 -0.000720032 + 13 1 0.000072910 0.000104360 -0.001258816 + 14 6 -0.002127933 -0.003021785 -0.005228456 + 15 1 0.000073045 0.000101572 0.001259259 + 16 1 0.000954049 0.000415504 0.000717947 + 17 1 0.000071163 0.001039479 0.000719320 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006411944 RMS 0.001896581 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003111301 RMS 0.000896565 + Search for a local minimum. + Step number 2 out of a maximum of 92 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -6.74D-03 DEPred=-6.72D-03 R= 1.00D+00 + TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 5.0454D-01 6.0306D-01 + Trust test= 1.00D+00 RLast= 2.01D-01 DXMaxT set to 5.05D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.04739 + Eigenvalues --- 0.04739 0.04740 0.05483 0.05483 0.05483 + Eigenvalues --- 0.05483 0.05483 0.05483 0.05483 0.05483 + Eigenvalues --- 0.14387 0.14387 0.15237 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28508 + Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 + Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 + Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38118 + RFO step: Lambda=-2.42774469D-04 EMin= 2.36824094D-03 + Quartic linear search produced a step of 0.07424. + Iteration 1 RMS(Cart)= 0.00263942 RMS(Int)= 0.00002246 + Iteration 2 RMS(Cart)= 0.00001505 RMS(Int)= 0.00001889 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001889 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.92366 -0.00310 0.00100 -0.01241 -0.01141 2.91225 + R2 2.92357 -0.00308 0.00099 -0.01233 -0.01134 2.91223 + R3 2.92370 -0.00311 0.00100 -0.01245 -0.01145 2.91225 + R4 2.92369 -0.00310 0.00100 -0.01241 -0.01141 2.91228 + R5 2.06985 0.00097 0.00355 0.00016 0.00371 2.07356 + R6 2.06985 0.00097 0.00355 0.00017 0.00372 2.07358 + R7 2.06985 0.00097 0.00355 0.00016 0.00372 2.07357 + R8 2.06984 0.00098 0.00355 0.00018 0.00373 2.07356 + R9 2.06984 0.00098 0.00355 0.00018 0.00373 2.07357 + R10 2.06985 0.00097 0.00355 0.00017 0.00372 2.07357 + R11 2.06985 0.00097 0.00355 0.00017 0.00372 2.07357 + R12 2.06985 0.00098 0.00355 0.00017 0.00372 2.07358 + R13 2.06985 0.00097 0.00355 0.00016 0.00371 2.07356 + R14 2.06985 0.00097 0.00355 0.00017 0.00372 2.07357 + R15 2.06985 0.00097 0.00355 0.00016 0.00371 2.07357 + R16 2.06985 0.00097 0.00355 0.00017 0.00372 2.07357 + A1 1.91068 -0.00000 0.00000 -0.00002 -0.00001 1.91067 + A2 1.91059 0.00000 -0.00000 0.00006 0.00005 1.91064 + A3 1.91060 0.00000 -0.00000 -0.00000 -0.00000 1.91059 + A4 1.91067 0.00000 0.00000 0.00004 0.00005 1.91071 + A5 1.91066 -0.00000 0.00000 -0.00006 -0.00005 1.91060 + A6 1.91061 -0.00000 -0.00000 -0.00003 -0.00003 1.91058 + A7 1.93295 0.00080 0.00166 0.00415 0.00578 1.93873 + A8 1.93289 0.00081 0.00165 0.00428 0.00589 1.93878 + A9 1.93296 0.00080 0.00166 0.00417 0.00579 1.93875 + A10 1.88781 -0.00084 -0.00169 -0.00438 -0.00611 1.88170 + A11 1.88781 -0.00084 -0.00169 -0.00440 -0.00613 1.88168 + A12 1.88782 -0.00084 -0.00169 -0.00440 -0.00613 1.88169 + A13 1.93291 0.00080 0.00165 0.00421 0.00582 1.93874 + A14 1.93290 0.00080 0.00165 0.00422 0.00584 1.93874 + A15 1.93292 0.00081 0.00165 0.00423 0.00585 1.93877 + A16 1.88785 -0.00084 -0.00169 -0.00441 -0.00614 1.88171 + A17 1.88783 -0.00084 -0.00169 -0.00443 -0.00615 1.88168 + A18 1.88783 -0.00084 -0.00169 -0.00440 -0.00613 1.88170 + A19 1.93294 0.00079 0.00166 0.00410 0.00572 1.93866 + A20 1.93296 0.00080 0.00166 0.00420 0.00582 1.93878 + A21 1.93293 0.00080 0.00166 0.00421 0.00583 1.93876 + A22 1.88780 -0.00083 -0.00170 -0.00436 -0.00609 1.88171 + A23 1.88780 -0.00083 -0.00169 -0.00436 -0.00609 1.88172 + A24 1.88781 -0.00084 -0.00169 -0.00437 -0.00610 1.88171 + A25 1.93294 0.00080 0.00166 0.00417 0.00579 1.93873 + A26 1.93295 0.00080 0.00166 0.00418 0.00581 1.93876 + A27 1.93294 0.00080 0.00166 0.00419 0.00581 1.93875 + A28 1.88780 -0.00084 -0.00170 -0.00437 -0.00610 1.88170 + A29 1.88780 -0.00084 -0.00169 -0.00438 -0.00610 1.88170 + A30 1.88781 -0.00084 -0.00169 -0.00436 -0.00609 1.88171 + D1 1.04567 -0.00000 0.00003 0.00144 0.00147 1.04715 + D2 3.14005 0.00000 0.00003 0.00148 0.00151 3.14156 + D3 -1.04875 0.00000 0.00003 0.00150 0.00153 -1.04722 + D4 3.14011 0.00000 0.00003 0.00152 0.00155 -3.14152 + D5 -1.04870 0.00001 0.00003 0.00156 0.00159 -1.04711 + D6 1.04569 0.00001 0.00003 0.00158 0.00161 1.04730 + D7 -1.04876 0.00000 0.00003 0.00152 0.00155 -1.04721 + D8 1.04562 0.00000 0.00003 0.00156 0.00158 1.04720 + D9 3.14000 0.00001 0.00003 0.00158 0.00161 -3.14157 + D10 3.14125 0.00000 0.00000 0.00029 0.00030 3.14155 + D11 -1.04753 0.00000 0.00000 0.00029 0.00029 -1.04724 + D12 1.04685 0.00000 0.00000 0.00031 0.00031 1.04717 + D13 1.04686 -0.00000 0.00000 0.00021 0.00021 1.04707 + D14 3.14126 -0.00000 0.00000 0.00020 0.00020 3.14147 + D15 -1.04754 -0.00000 0.00000 0.00023 0.00023 -1.04731 + D16 -1.04754 0.00000 0.00000 0.00025 0.00025 -1.04729 + D17 1.04686 0.00000 0.00000 0.00024 0.00024 1.04711 + D18 3.14125 0.00000 0.00000 0.00026 0.00027 3.14152 + D19 1.04687 0.00000 -0.00001 0.00022 0.00021 1.04708 + D20 3.14127 -0.00000 -0.00001 0.00019 0.00018 3.14145 + D21 -1.04751 0.00000 -0.00000 0.00023 0.00023 -1.04729 + D22 3.14132 0.00000 -0.00000 0.00026 0.00026 3.14158 + D23 -1.04747 0.00000 -0.00000 0.00023 0.00023 -1.04724 + D24 1.04693 0.00000 -0.00000 0.00027 0.00027 1.04720 + D25 -1.04744 -0.00000 0.00000 0.00020 0.00020 -1.04724 + D26 1.04696 -0.00000 0.00000 0.00017 0.00017 1.04713 + D27 3.14136 0.00000 0.00000 0.00021 0.00022 3.14158 + D28 1.04703 -0.00000 0.00000 0.00022 0.00022 1.04725 + D29 3.14143 -0.00000 0.00000 0.00021 0.00021 -3.14155 + D30 -1.04736 -0.00000 0.00000 0.00022 0.00023 -1.04713 + D31 -1.04741 0.00000 -0.00000 0.00027 0.00027 -1.04714 + D32 1.04698 0.00000 -0.00000 0.00026 0.00026 1.04724 + D33 3.14138 0.00000 -0.00000 0.00028 0.00028 -3.14152 + D34 3.14134 0.00000 -0.00000 0.00027 0.00026 -3.14158 + D35 -1.04745 0.00000 -0.00000 0.00026 0.00026 -1.04720 + D36 1.04695 0.00000 -0.00000 0.00028 0.00027 1.04722 + Item Value Threshold Converged? + Maximum Force 0.003111 0.000450 NO + RMS Force 0.000897 0.000300 NO + Maximum Displacement 0.011385 0.001800 NO + RMS Displacement 0.002643 0.001200 NO + Predicted change in Energy=-1.476645D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.013367 0.675093 -0.000047 + 2 6 0 -1.554465 0.675169 -0.000000 + 3 1 0 -1.949143 0.163169 0.886631 + 4 1 0 -1.949150 1.699018 0.000108 + 5 1 0 -1.949219 0.163340 -0.886697 + 6 6 0 0.500308 -0.777862 -0.000151 + 7 1 0 1.597156 -0.808713 -0.000233 + 8 1 0 0.149284 -1.320660 0.886524 + 9 1 0 0.149185 -1.320599 -0.886820 + 10 6 0 0.500345 1.401777 -1.258225 + 11 1 0 0.149184 2.441016 -1.284716 + 12 1 0 1.597200 1.417285 -1.284915 + 13 1 0 0.149309 0.905428 -2.171701 + 14 6 0 0.500353 1.401438 1.258340 + 15 1 0 0.149292 0.904812 2.171662 + 16 1 0 1.597204 1.416871 1.285048 + 17 1 0 0.149250 2.440688 1.285193 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.541098 0.000000 + 3 H 2.189861 1.097282 0.000000 + 4 H 2.189903 1.097289 1.773346 0.000000 + 5 H 2.189877 1.097283 1.773328 1.773338 0.000000 + 6 C 1.541084 2.516623 2.769789 3.483501 2.769839 + 7 H 2.189855 3.483479 3.782501 4.343386 3.782523 + 8 H 2.189862 2.769841 2.570047 3.782541 3.122545 + 9 H 2.189880 2.769831 3.122447 3.782557 2.570093 + 10 C 1.541098 2.516612 3.483468 2.769798 2.769860 + 11 H 2.189813 2.769681 3.782368 2.569890 3.122422 + 12 H 2.189900 3.483495 4.343382 3.782493 3.782598 + 13 H 2.189886 2.769865 3.782571 3.122510 2.570165 + 14 C 1.541111 2.516577 2.769748 2.769795 3.483457 + 15 H 2.189874 2.769772 2.569974 3.122478 3.782471 + 16 H 2.189896 3.483459 3.782470 3.782499 4.343378 + 17 H 2.189889 2.769734 3.122370 2.569980 3.782458 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.097282 0.000000 + 8 H 1.097288 1.773348 0.000000 + 9 H 1.097284 1.773326 1.773344 0.000000 + 10 C 2.516660 2.769803 3.483513 2.769944 0.000000 + 11 H 3.483471 3.782493 4.343327 3.782601 1.097284 + 12 H 2.769922 2.570113 3.782586 3.122698 1.097289 + 13 H 2.769891 3.122469 3.782619 2.570236 1.097282 + 14 C 2.516574 2.769792 2.769714 3.483463 2.516565 + 15 H 2.769725 3.122436 2.569884 3.782428 3.483437 + 16 H 2.769796 2.570053 3.122398 3.782527 2.769759 + 17 H 3.483449 3.782507 3.782417 4.343377 2.769761 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.773351 0.000000 + 13 H 1.773351 1.773352 0.000000 + 14 C 2.769688 2.769743 3.483452 0.000000 + 15 H 3.782390 3.782459 4.343363 1.097287 0.000000 + 16 H 3.122390 2.569964 3.782471 1.097285 1.773341 + 17 H 2.569909 3.122398 3.782478 1.097285 1.773342 + 16 17 + 16 H 0.000000 + 17 H 1.773350 0.000000 + Stoichiometry C5H12 + Framework group C1[X(C5H12)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.000015 -0.000002 -0.000048 + 2 6 0 0.223272 1.518651 -0.137230 + 3 1 0 -0.552691 2.081487 0.396742 + 4 1 0 1.196119 1.813502 0.275898 + 5 1 0 0.197915 1.827839 -1.189746 + 6 6 0 -1.373888 -0.372671 -0.590413 + 7 1 0 -1.560332 -1.450720 -0.506301 + 8 1 0 -2.183739 0.149985 -0.065996 + 9 1 0 -1.433221 -0.103633 -1.652549 + 10 6 0 1.107949 -0.753027 -0.761856 + 11 1 0 2.099511 -0.506286 -0.361913 + 12 1 0 0.974227 -1.839152 -0.681256 + 13 1 0 1.101436 -0.492174 -1.827662 + 14 6 0 0.042677 -0.392962 1.489509 + 15 1 0 -0.737149 0.129298 2.057976 + 16 1 0 -0.113708 -1.471436 1.617851 + 17 1 0 1.011667 -0.138648 1.937189 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.4075686 4.4074853 4.4073742 + Standard basis: 6-31G(d) (6D, 7F) + There are 99 symmetry adapted cartesian basis functions of A symmetry. + There are 99 symmetry adapted basis functions of A symmetry. + 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 197.6101591720 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 99 RedAO= T EigKep= 4.17D-03 NBF= 99 + NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467350/Gau-125859.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.824372 -0.445345 -0.326948 0.123225 Ang= -68.95 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RB3LYP) = -197.772974461 A.U. after 7 cycles + NFock= 7 Conv=0.35D-08 -V/T= 2.0105 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000007191 0.000004828 0.000002092 + 2 6 0.000676465 -0.000005923 -0.000002330 + 3 1 -0.000125225 0.000097527 -0.000164640 + 4 1 -0.000113195 -0.000194573 0.000002954 + 5 1 -0.000121067 0.000096053 0.000164421 + 6 6 -0.000225202 0.000636232 0.000000003 + 7 1 -0.000134897 -0.000182549 0.000001347 + 8 1 0.000129525 -0.000081552 -0.000169028 + 9 1 0.000131952 -0.000080708 0.000166029 + 10 6 -0.000227159 -0.000320463 0.000553772 + 11 1 0.000132834 -0.000099467 -0.000161035 + 12 1 -0.000144676 0.000087081 -0.000154944 + 13 1 0.000128668 0.000185919 0.000008144 + 14 6 -0.000230181 -0.000318096 -0.000550078 + 15 1 0.000132788 0.000185293 -0.000010379 + 16 1 -0.000139172 0.000090036 0.000156040 + 17 1 0.000135733 -0.000099639 0.000157631 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000676465 RMS 0.000219363 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000316978 RMS 0.000131614 + Search for a local minimum. + Step number 3 out of a maximum of 92 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -1.68D-04 DEPred=-1.48D-04 R= 1.14D+00 + TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 8.4853D-01 1.1862D-01 + Trust test= 1.14D+00 RLast= 3.95D-02 DXMaxT set to 5.05D-01 + ITU= 1 1 0 + Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.04738 + Eigenvalues --- 0.04739 0.04740 0.05421 0.05421 0.05421 + Eigenvalues --- 0.05421 0.05422 0.05422 0.05422 0.05422 + Eigenvalues --- 0.12766 0.14387 0.14387 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.28518 + Eigenvalues --- 0.28519 0.28519 0.28859 0.37230 0.37230 + Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 + Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39423 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 + RFO step: Lambda=-8.48310608D-06. + DidBck=F Rises=F RFO-DIIS coefs: 1.16691 -0.16691 + Iteration 1 RMS(Cart)= 0.00080328 RMS(Int)= 0.00000220 + Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000200 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91225 -0.00032 -0.00190 0.00054 -0.00136 2.91089 + R2 2.91223 -0.00031 -0.00189 0.00057 -0.00132 2.91090 + R3 2.91225 -0.00031 -0.00191 0.00059 -0.00132 2.91093 + R4 2.91228 -0.00030 -0.00190 0.00060 -0.00130 2.91097 + R5 2.07356 -0.00013 0.00062 -0.00081 -0.00019 2.07337 + R6 2.07358 -0.00014 0.00062 -0.00084 -0.00022 2.07336 + R7 2.07357 -0.00013 0.00062 -0.00081 -0.00019 2.07337 + R8 2.07356 -0.00013 0.00062 -0.00080 -0.00018 2.07338 + R9 2.07357 -0.00014 0.00062 -0.00083 -0.00021 2.07337 + R10 2.07357 -0.00014 0.00062 -0.00082 -0.00020 2.07336 + R11 2.07357 -0.00013 0.00062 -0.00081 -0.00019 2.07338 + R12 2.07358 -0.00014 0.00062 -0.00083 -0.00021 2.07337 + R13 2.07356 -0.00013 0.00062 -0.00081 -0.00019 2.07337 + R14 2.07357 -0.00013 0.00062 -0.00082 -0.00020 2.07337 + R15 2.07357 -0.00013 0.00062 -0.00082 -0.00020 2.07337 + R16 2.07357 -0.00013 0.00062 -0.00081 -0.00019 2.07337 + A1 1.91067 0.00000 -0.00000 -0.00001 -0.00001 1.91066 + A2 1.91064 -0.00000 0.00001 -0.00004 -0.00003 1.91061 + A3 1.91059 0.00000 -0.00000 0.00003 0.00003 1.91062 + A4 1.91071 -0.00000 0.00001 -0.00004 -0.00004 1.91068 + A5 1.91060 -0.00000 -0.00001 0.00001 -0.00000 1.91060 + A6 1.91058 0.00000 -0.00000 0.00006 0.00005 1.91063 + A7 1.93873 0.00019 0.00096 0.00051 0.00147 1.94020 + A8 1.93878 0.00017 0.00098 0.00035 0.00133 1.94011 + A9 1.93875 0.00018 0.00097 0.00046 0.00142 1.94017 + A10 1.88170 -0.00019 -0.00102 -0.00049 -0.00151 1.88019 + A11 1.88168 -0.00019 -0.00102 -0.00045 -0.00148 1.88021 + A12 1.88169 -0.00018 -0.00102 -0.00045 -0.00148 1.88021 + A13 1.93874 0.00018 0.00097 0.00050 0.00147 1.94021 + A14 1.93874 0.00018 0.00097 0.00043 0.00140 1.94015 + A15 1.93877 0.00018 0.00098 0.00042 0.00140 1.94017 + A16 1.88171 -0.00019 -0.00102 -0.00047 -0.00150 1.88021 + A17 1.88168 -0.00019 -0.00103 -0.00048 -0.00151 1.88017 + A18 1.88170 -0.00019 -0.00102 -0.00048 -0.00151 1.88019 + A19 1.93866 0.00019 0.00095 0.00054 0.00149 1.94016 + A20 1.93878 0.00018 0.00097 0.00043 0.00139 1.94017 + A21 1.93876 0.00018 0.00097 0.00044 0.00141 1.94018 + A22 1.88171 -0.00019 -0.00102 -0.00048 -0.00150 1.88020 + A23 1.88172 -0.00019 -0.00102 -0.00051 -0.00153 1.88018 + A24 1.88171 -0.00019 -0.00102 -0.00050 -0.00152 1.88020 + A25 1.93873 0.00018 0.00097 0.00046 0.00142 1.94015 + A26 1.93876 0.00018 0.00097 0.00045 0.00141 1.94017 + A27 1.93875 0.00019 0.00097 0.00051 0.00147 1.94022 + A28 1.88170 -0.00019 -0.00102 -0.00050 -0.00153 1.88017 + A29 1.88170 -0.00019 -0.00102 -0.00048 -0.00150 1.88020 + A30 1.88171 -0.00019 -0.00102 -0.00052 -0.00154 1.88018 + D1 1.04715 0.00000 0.00025 -0.00035 -0.00010 1.04705 + D2 3.14156 0.00000 0.00025 -0.00039 -0.00014 3.14142 + D3 -1.04722 -0.00000 0.00026 -0.00043 -0.00017 -1.04739 + D4 -3.14152 -0.00000 0.00026 -0.00043 -0.00017 3.14150 + D5 -1.04711 -0.00000 0.00027 -0.00048 -0.00021 -1.04732 + D6 1.04730 -0.00000 0.00027 -0.00051 -0.00024 1.04706 + D7 -1.04721 0.00000 0.00026 -0.00037 -0.00011 -1.04731 + D8 1.04720 0.00000 0.00026 -0.00041 -0.00015 1.04706 + D9 -3.14157 -0.00000 0.00027 -0.00045 -0.00018 3.14143 + D10 3.14155 -0.00000 0.00005 0.00048 0.00053 -3.14111 + D11 -1.04724 0.00000 0.00005 0.00051 0.00056 -1.04669 + D12 1.04717 -0.00000 0.00005 0.00047 0.00052 1.04769 + D13 1.04707 0.00000 0.00003 0.00057 0.00060 1.04767 + D14 3.14147 0.00000 0.00003 0.00059 0.00062 -3.14110 + D15 -1.04731 0.00000 0.00004 0.00055 0.00059 -1.04672 + D16 -1.04729 0.00000 0.00004 0.00051 0.00056 -1.04673 + D17 1.04711 0.00000 0.00004 0.00054 0.00058 1.04769 + D18 3.14152 -0.00000 0.00004 0.00050 0.00055 -3.14112 + D19 1.04708 0.00000 0.00004 0.00030 0.00034 1.04742 + D20 3.14145 0.00000 0.00003 0.00034 0.00037 -3.14136 + D21 -1.04729 0.00000 0.00004 0.00029 0.00033 -1.04696 + D22 3.14158 0.00000 0.00004 0.00024 0.00028 -3.14133 + D23 -1.04724 0.00000 0.00004 0.00028 0.00032 -1.04692 + D24 1.04720 -0.00000 0.00005 0.00023 0.00028 1.04748 + D25 -1.04724 -0.00000 0.00003 0.00026 0.00029 -1.04694 + D26 1.04713 0.00000 0.00003 0.00030 0.00033 1.04746 + D27 3.14158 -0.00000 0.00004 0.00025 0.00029 -3.14132 + D28 1.04725 0.00000 0.00004 -0.00019 -0.00016 1.04710 + D29 -3.14155 -0.00000 0.00004 -0.00022 -0.00019 3.14145 + D30 -1.04713 -0.00000 0.00004 -0.00024 -0.00020 -1.04733 + D31 -1.04714 0.00000 0.00004 -0.00020 -0.00016 -1.04730 + D32 1.04724 -0.00000 0.00004 -0.00024 -0.00019 1.04705 + D33 -3.14152 -0.00000 0.00005 -0.00025 -0.00020 3.14146 + D34 -3.14158 0.00000 0.00004 -0.00019 -0.00015 3.14145 + D35 -1.04720 -0.00000 0.00004 -0.00022 -0.00018 -1.04738 + D36 1.04722 -0.00000 0.00005 -0.00024 -0.00019 1.04703 + Item Value Threshold Converged? + Maximum Force 0.000317 0.000450 YES + RMS Force 0.000132 0.000300 YES + Maximum Displacement 0.001976 0.001800 NO + RMS Displacement 0.000803 0.001200 YES + Predicted change in Energy=-4.241753D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.013371 0.675112 -0.000024 + 2 6 0 -1.553749 0.675107 0.000038 + 3 1 0 -1.949861 0.163338 0.886036 + 4 1 0 -1.949803 1.698306 0.000294 + 5 1 0 -1.949904 0.163739 -0.886172 + 6 6 0 0.500132 -0.777160 -0.000131 + 7 1 0 1.596840 -0.809570 0.000322 + 8 1 0 0.149452 -1.321345 0.885695 + 9 1 0 0.150231 -1.320961 -0.886499 + 10 6 0 0.500009 1.401414 -1.257701 + 11 1 0 0.149878 2.440859 -1.285496 + 12 1 0 1.596706 1.417432 -1.285946 + 13 1 0 0.149472 0.906271 -2.171903 + 14 6 0 0.500129 1.401163 1.257778 + 15 1 0 0.149771 0.905731 2.171893 + 16 1 0 1.596832 1.417245 1.285887 + 17 1 0 0.149964 2.440587 1.285929 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.540378 0.000000 + 3 H 2.190207 1.097180 0.000000 + 4 H 2.190135 1.097175 1.772192 0.000000 + 5 H 2.190187 1.097181 1.772208 1.772207 0.000000 + 6 C 1.540384 2.515455 2.769891 3.482831 2.770025 + 7 H 2.190220 3.482883 3.782873 4.343744 3.783198 + 8 H 2.190171 2.769675 2.571264 3.782736 3.122864 + 9 H 2.190185 2.770160 3.123365 3.783188 2.571944 + 10 C 1.540398 2.515423 3.482859 2.769887 2.769828 + 11 H 2.190194 2.769986 3.783062 2.571634 3.123111 + 12 H 2.190202 3.482839 4.343776 3.782992 3.782857 + 13 H 2.190209 2.769789 3.782874 3.122933 2.571349 + 14 C 1.540421 2.515449 2.769992 2.769788 3.482873 + 15 H 2.190211 2.769859 2.571581 3.122855 3.782981 + 16 H 2.190224 3.482863 3.783014 3.782904 4.343783 + 17 H 2.190263 2.770031 3.123306 2.571548 3.783055 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.097186 0.000000 + 8 H 1.097179 1.772211 0.000000 + 9 H 1.097177 1.772187 1.772195 0.000000 + 10 C 2.515486 2.770218 3.482880 2.769740 0.000000 + 11 H 3.482885 3.783162 4.343760 3.782920 1.097183 + 12 H 2.769843 2.571774 3.783050 3.122602 1.097178 + 13 H 2.770108 3.123707 3.783012 2.571542 1.097182 + 14 C 2.515438 2.769714 2.770103 3.482860 2.515479 + 15 H 2.769940 3.122818 2.571803 3.783110 3.482885 + 16 H 2.769839 2.571261 3.123289 3.782814 2.770038 + 17 H 3.482882 3.782824 3.783162 4.343810 2.769922 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.772206 0.000000 + 13 H 1.772196 1.772200 0.000000 + 14 C 2.769817 2.770068 3.482900 0.000000 + 15 H 3.782877 3.783135 4.343797 1.097183 0.000000 + 16 H 3.123055 2.571832 3.783155 1.097181 1.772185 + 17 H 2.571425 3.123211 3.782952 1.097182 1.772206 + 16 17 + 16 H 0.000000 + 17 H 1.772190 0.000000 + Stoichiometry C5H12 + Framework group C1[X(C5H12)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000007 0.000025 0.000001 + 2 6 0 0.556483 -0.069291 1.434676 + 3 1 0 -0.253702 -0.145972 2.170559 + 4 1 0 1.209378 -0.941450 1.564525 + 5 1 0 1.143102 0.826024 1.675702 + 6 6 0 -0.909307 1.235593 -0.138935 + 7 1 0 -1.322050 1.311731 -1.152672 + 8 1 0 -1.751928 1.188111 0.562162 + 9 1 0 -0.355440 2.160150 0.066548 + 10 6 0 1.167659 0.106805 -0.999006 + 11 1 0 1.834164 -0.761462 -0.923555 + 12 1 0 0.801672 0.158259 -2.032062 + 13 1 0 1.767943 1.005984 -0.812072 + 14 6 0 -0.814834 -1.273113 -0.296735 + 15 1 0 -1.655565 -1.376801 0.400568 + 16 1 0 -1.225201 -1.252631 -1.314078 + 17 1 0 -0.192415 -2.172058 -0.205627 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.4097849 4.4096736 4.4096328 + Standard basis: 6-31G(d) (6D, 7F) + There are 99 symmetry adapted cartesian basis functions of A symmetry. + There are 99 symmetry adapted basis functions of A symmetry. + 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 197.6546094107 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 99 RedAO= T EigKep= 4.16D-03 NBF= 99 + NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467350/Gau-125859.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.680092 -0.673271 0.120138 0.264100 Ang= -94.30 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RB3LYP) = -197.772980072 A.U. after 7 cycles + NFock= 7 Conv=0.90D-09 -V/T= 2.0104 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000013581 0.000013918 0.000038958 + 2 6 -0.000012282 0.000002090 -0.000001038 + 3 1 0.000016807 0.000012794 -0.000025357 + 4 1 0.000009170 -0.000026434 -0.000003659 + 5 1 0.000013360 0.000013199 0.000026868 + 6 6 0.000002524 -0.000013978 -0.000005288 + 7 1 -0.000037368 0.000006919 -0.000000137 + 8 1 0.000011931 0.000019924 -0.000023951 + 9 1 0.000006951 0.000017490 0.000023682 + 10 6 -0.000002247 0.000002957 -0.000010665 + 11 1 0.000009139 -0.000033494 0.000003439 + 12 1 -0.000029341 0.000000279 0.000001797 + 13 1 0.000012474 0.000010414 0.000026964 + 14 6 0.000008435 0.000001780 0.000001558 + 15 1 0.000006670 0.000011251 -0.000035339 + 16 1 -0.000034393 -0.000002459 -0.000009547 + 17 1 0.000004587 -0.000036651 -0.000008284 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000038958 RMS 0.000017781 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000059337 RMS 0.000015788 + Search for a local minimum. + Step number 4 out of a maximum of 92 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -5.61D-06 DEPred=-4.24D-06 R= 1.32D+00 + TightC=F SS= 1.41D+00 RLast= 7.97D-03 DXNew= 8.4853D-01 2.3919D-02 + Trust test= 1.32D+00 RLast= 7.97D-03 DXMaxT set to 5.05D-01 + ITU= 1 1 1 0 + Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.04737 + Eigenvalues --- 0.04739 0.04740 0.05406 0.05406 0.05406 + Eigenvalues --- 0.05406 0.05407 0.05407 0.05407 0.05407 + Eigenvalues --- 0.13234 0.14387 0.14391 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.28512 + Eigenvalues --- 0.28519 0.28524 0.28906 0.36625 0.37230 + Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 + Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37236 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 + RFO step: Lambda=-7.42060206D-08. + DidBck=T Rises=F RFO-DIIS coefs: 0.74028 0.31229 -0.05256 + Iteration 1 RMS(Cart)= 0.00021387 RMS(Int)= 0.00000055 + Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000055 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91089 -0.00003 -0.00025 0.00017 -0.00007 2.91082 + R2 2.91090 -0.00003 -0.00025 0.00016 -0.00009 2.91081 + R3 2.91093 -0.00003 -0.00026 0.00018 -0.00008 2.91085 + R4 2.91097 -0.00006 -0.00026 0.00010 -0.00016 2.91082 + R5 2.07337 -0.00003 0.00025 -0.00033 -0.00008 2.07329 + R6 2.07336 -0.00003 0.00025 -0.00032 -0.00007 2.07329 + R7 2.07337 -0.00003 0.00025 -0.00033 -0.00008 2.07329 + R8 2.07338 -0.00004 0.00024 -0.00033 -0.00009 2.07329 + R9 2.07337 -0.00003 0.00025 -0.00033 -0.00008 2.07329 + R10 2.07336 -0.00003 0.00025 -0.00032 -0.00007 2.07329 + R11 2.07338 -0.00003 0.00025 -0.00033 -0.00008 2.07329 + R12 2.07337 -0.00003 0.00025 -0.00032 -0.00007 2.07329 + R13 2.07337 -0.00003 0.00024 -0.00032 -0.00008 2.07330 + R14 2.07337 -0.00004 0.00025 -0.00033 -0.00009 2.07329 + R15 2.07337 -0.00003 0.00025 -0.00033 -0.00009 2.07329 + R16 2.07337 -0.00004 0.00025 -0.00033 -0.00009 2.07329 + A1 1.91066 -0.00000 0.00000 -0.00002 -0.00002 1.91064 + A2 1.91061 0.00000 0.00001 -0.00002 -0.00001 1.91060 + A3 1.91062 0.00000 -0.00001 0.00004 0.00003 1.91065 + A4 1.91068 -0.00000 0.00001 -0.00005 -0.00003 1.91064 + A5 1.91060 0.00000 -0.00000 0.00003 0.00003 1.91063 + A6 1.91063 -0.00000 -0.00002 0.00002 0.00000 1.91064 + A7 1.94020 -0.00001 -0.00008 0.00006 -0.00002 1.94018 + A8 1.94011 0.00000 -0.00003 0.00007 0.00003 1.94014 + A9 1.94017 -0.00000 -0.00007 0.00005 -0.00001 1.94016 + A10 1.88019 0.00000 0.00007 -0.00005 0.00002 1.88021 + A11 1.88021 0.00000 0.00006 -0.00007 -0.00001 1.88020 + A12 1.88021 -0.00000 0.00006 -0.00007 -0.00001 1.88020 + A13 1.94021 -0.00001 -0.00007 0.00005 -0.00003 1.94018 + A14 1.94015 -0.00000 -0.00006 0.00006 0.00000 1.94015 + A15 1.94017 -0.00000 -0.00005 0.00005 -0.00000 1.94016 + A16 1.88021 0.00000 0.00007 -0.00007 0.00000 1.88021 + A17 1.88017 0.00001 0.00007 -0.00005 0.00001 1.88019 + A18 1.88019 0.00000 0.00007 -0.00005 0.00002 1.88021 + A19 1.94016 -0.00000 -0.00009 0.00008 -0.00001 1.94015 + A20 1.94017 -0.00000 -0.00006 0.00006 -0.00000 1.94017 + A21 1.94018 -0.00000 -0.00006 0.00007 0.00001 1.94019 + A22 1.88020 0.00000 0.00007 -0.00008 -0.00001 1.88020 + A23 1.88018 0.00000 0.00008 -0.00006 0.00002 1.88020 + A24 1.88020 0.00000 0.00007 -0.00008 -0.00001 1.88019 + A25 1.94015 -0.00001 -0.00007 0.00003 -0.00004 1.94011 + A26 1.94017 -0.00001 -0.00006 0.00005 -0.00002 1.94016 + A27 1.94022 -0.00001 -0.00008 0.00003 -0.00004 1.94018 + A28 1.88017 0.00001 0.00008 -0.00003 0.00005 1.88021 + A29 1.88020 0.00001 0.00007 -0.00005 0.00002 1.88022 + A30 1.88018 0.00001 0.00008 -0.00004 0.00004 1.88022 + D1 1.04705 0.00000 0.00010 0.00012 0.00023 1.04728 + D2 3.14142 0.00000 0.00012 0.00015 0.00026 -3.14150 + D3 -1.04739 0.00000 0.00013 0.00014 0.00027 -1.04712 + D4 3.14150 -0.00000 0.00013 0.00004 0.00017 -3.14152 + D5 -1.04732 0.00000 0.00014 0.00007 0.00020 -1.04711 + D6 1.04706 0.00000 0.00015 0.00006 0.00021 1.04727 + D7 -1.04731 -0.00000 0.00011 0.00007 0.00018 -1.04713 + D8 1.04706 0.00000 0.00012 0.00010 0.00022 1.04728 + D9 3.14143 0.00000 0.00013 0.00009 0.00022 -3.14153 + D10 -3.14111 -0.00000 -0.00012 -0.00015 -0.00027 -3.14138 + D11 -1.04669 -0.00000 -0.00013 -0.00016 -0.00029 -1.04697 + D12 1.04769 -0.00000 -0.00012 -0.00015 -0.00027 1.04742 + D13 1.04767 -0.00000 -0.00015 -0.00008 -0.00023 1.04744 + D14 -3.14110 -0.00000 -0.00015 -0.00009 -0.00024 -3.14134 + D15 -1.04672 0.00000 -0.00014 -0.00008 -0.00022 -1.04694 + D16 -1.04673 0.00000 -0.00013 -0.00010 -0.00023 -1.04696 + D17 1.04769 -0.00000 -0.00014 -0.00011 -0.00024 1.04744 + D18 -3.14112 0.00000 -0.00013 -0.00009 -0.00022 -3.14134 + D19 1.04742 0.00000 -0.00008 -0.00027 -0.00035 1.04707 + D20 -3.14136 0.00000 -0.00009 -0.00028 -0.00037 3.14146 + D21 -1.04696 -0.00000 -0.00007 -0.00030 -0.00037 -1.04733 + D22 -3.14133 -0.00000 -0.00006 -0.00034 -0.00040 3.14146 + D23 -1.04692 -0.00000 -0.00007 -0.00034 -0.00041 -1.04734 + D24 1.04748 -0.00000 -0.00006 -0.00036 -0.00042 1.04706 + D25 -1.04694 -0.00000 -0.00007 -0.00032 -0.00038 -1.04732 + D26 1.04746 -0.00000 -0.00008 -0.00032 -0.00040 1.04706 + D27 -3.14132 -0.00000 -0.00006 -0.00034 -0.00041 3.14146 + D28 1.04710 -0.00000 0.00005 0.00020 0.00025 1.04735 + D29 3.14145 0.00000 0.00006 0.00022 0.00028 -3.14146 + D30 -1.04733 0.00000 0.00006 0.00022 0.00029 -1.04704 + D31 -1.04730 -0.00000 0.00006 0.00019 0.00024 -1.04706 + D32 1.04705 0.00000 0.00006 0.00020 0.00026 1.04731 + D33 3.14146 0.00000 0.00007 0.00021 0.00027 -3.14145 + D34 3.14145 0.00000 0.00005 0.00021 0.00026 -3.14147 + D35 -1.04738 0.00000 0.00006 0.00023 0.00029 -1.04709 + D36 1.04703 0.00000 0.00006 0.00023 0.00030 1.04733 + Item Value Threshold Converged? + Maximum Force 0.000059 0.000450 YES + RMS Force 0.000016 0.000300 YES + Maximum Displacement 0.000702 0.001800 YES + RMS Displacement 0.000214 0.001200 YES + Predicted change in Energy=-3.602153D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.5404 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.5404 -DE/DX = 0.0 ! + ! R3 R(1,10) 1.5404 -DE/DX = 0.0 ! + ! R4 R(1,14) 1.5404 -DE/DX = -0.0001 ! + ! R5 R(2,3) 1.0972 -DE/DX = 0.0 ! + ! R6 R(2,4) 1.0972 -DE/DX = 0.0 ! + ! R7 R(2,5) 1.0972 -DE/DX = 0.0 ! + ! R8 R(6,7) 1.0972 -DE/DX = 0.0 ! + ! R9 R(6,8) 1.0972 -DE/DX = 0.0 ! + ! R10 R(6,9) 1.0972 -DE/DX = 0.0 ! + ! R11 R(10,11) 1.0972 -DE/DX = 0.0 ! + ! R12 R(10,12) 1.0972 -DE/DX = 0.0 ! + ! R13 R(10,13) 1.0972 -DE/DX = 0.0 ! + ! R14 R(14,15) 1.0972 -DE/DX = 0.0 ! + ! R15 R(14,16) 1.0972 -DE/DX = 0.0 ! + ! R16 R(14,17) 1.0972 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 109.4727 -DE/DX = 0.0 ! + ! A2 A(2,1,10) 109.4699 -DE/DX = 0.0 ! + ! A3 A(2,1,14) 109.4704 -DE/DX = 0.0 ! + ! A4 A(6,1,10) 109.4737 -DE/DX = 0.0 ! + ! A5 A(6,1,14) 109.4694 -DE/DX = 0.0 ! + ! A6 A(10,1,14) 109.4713 -DE/DX = 0.0 ! + ! A7 A(1,2,3) 111.1654 -DE/DX = 0.0 ! + ! A8 A(1,2,4) 111.1599 -DE/DX = 0.0 ! + ! A9 A(1,2,5) 111.1638 -DE/DX = 0.0 ! + ! A10 A(3,2,4) 107.7269 -DE/DX = 0.0 ! + ! A11 A(3,2,5) 107.728 -DE/DX = 0.0 ! + ! A12 A(4,2,5) 107.7282 -DE/DX = 0.0 ! + ! A13 A(1,6,7) 111.1656 -DE/DX = 0.0 ! + ! A14 A(1,6,8) 111.1622 -DE/DX = 0.0 ! + ! A15 A(1,6,9) 111.1634 -DE/DX = 0.0 ! + ! A16 A(7,6,8) 107.7279 -DE/DX = 0.0 ! + ! A17 A(7,6,9) 107.7259 -DE/DX = 0.0 ! + ! A18 A(8,6,9) 107.7271 -DE/DX = 0.0 ! + ! A19 A(1,10,11) 111.1628 -DE/DX = 0.0 ! + ! A20 A(1,10,12) 111.1637 -DE/DX = 0.0 ! + ! A21 A(1,10,13) 111.164 -DE/DX = 0.0 ! + ! A22 A(11,10,12) 107.7278 -DE/DX = 0.0 ! + ! A23 A(11,10,13) 107.7266 -DE/DX = 0.0 ! + ! A24 A(12,10,13) 107.7273 -DE/DX = 0.0 ! + ! A25 A(1,14,15) 111.1625 -DE/DX = 0.0 ! + ! A26 A(1,14,16) 111.1636 -DE/DX = 0.0 ! + ! A27 A(1,14,17) 111.1666 -DE/DX = 0.0 ! + ! A28 A(15,14,16) 107.7257 -DE/DX = 0.0 ! + ! A29 A(15,14,17) 107.7275 -DE/DX = 0.0 ! + ! A30 A(16,14,17) 107.7261 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 59.9915 -DE/DX = 0.0 ! + ! D2 D(6,1,2,4) -180.01 -DE/DX = 0.0 ! + ! D3 D(6,1,2,5) -60.0109 -DE/DX = 0.0 ! + ! D4 D(10,1,2,3) -180.0054 -DE/DX = 0.0 ! + ! D5 D(10,1,2,4) -60.0068 -DE/DX = 0.0 ! + ! D6 D(10,1,2,5) 59.9922 -DE/DX = 0.0 ! + ! D7 D(14,1,2,3) -60.0067 -DE/DX = 0.0 ! + ! D8 D(14,1,2,4) 59.9919 -DE/DX = 0.0 ! + ! D9 D(14,1,2,5) -180.0091 -DE/DX = 0.0 ! + ! D10 D(2,1,6,7) -179.9721 -DE/DX = 0.0 ! + ! D11 D(2,1,6,8) -59.9707 -DE/DX = 0.0 ! + ! D12 D(2,1,6,9) 60.0282 -DE/DX = 0.0 ! + ! D13 D(10,1,6,7) 60.0271 -DE/DX = 0.0 ! + ! D14 D(10,1,6,8) -179.9715 -DE/DX = 0.0 ! + ! D15 D(10,1,6,9) -59.9726 -DE/DX = 0.0 ! + ! D16 D(14,1,6,7) -59.9733 -DE/DX = 0.0 ! + ! D17 D(14,1,6,8) 60.0281 -DE/DX = 0.0 ! + ! D18 D(14,1,6,9) -179.9731 -DE/DX = 0.0 ! + ! D19 D(2,1,10,11) 60.0128 -DE/DX = 0.0 ! + ! D20 D(2,1,10,12) 180.0132 -DE/DX = 0.0 ! + ! D21 D(2,1,10,13) -59.9863 -DE/DX = 0.0 ! + ! D22 D(6,1,10,11) 180.0153 -DE/DX = 0.0 ! + ! D23 D(6,1,10,12) -59.9843 -DE/DX = 0.0 ! + ! D24 D(6,1,10,13) 60.0163 -DE/DX = 0.0 ! + ! D25 D(14,1,10,11) -59.9854 -DE/DX = 0.0 ! + ! D26 D(14,1,10,12) 60.015 -DE/DX = 0.0 ! + ! D27 D(14,1,10,13) 180.0156 -DE/DX = 0.0 ! + ! D28 D(2,1,14,15) 59.9942 -DE/DX = 0.0 ! + ! D29 D(2,1,14,16) -180.0084 -DE/DX = 0.0 ! + ! D30 D(2,1,14,17) -60.0075 -DE/DX = 0.0 ! + ! D31 D(6,1,14,15) -60.006 -DE/DX = 0.0 ! + ! D32 D(6,1,14,16) 59.9915 -DE/DX = 0.0 ! + ! D33 D(6,1,14,17) -180.0077 -DE/DX = 0.0 ! + ! D34 D(10,1,14,15) -180.0079 -DE/DX = 0.0 ! + ! D35 D(10,1,14,16) -60.0104 -DE/DX = 0.0 ! + ! D36 D(10,1,14,17) 59.9904 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.013371 0.675112 -0.000024 + 2 6 0 -1.553749 0.675107 0.000038 + 3 1 0 -1.949861 0.163338 0.886036 + 4 1 0 -1.949803 1.698306 0.000294 + 5 1 0 -1.949904 0.163739 -0.886172 + 6 6 0 0.500132 -0.777160 -0.000131 + 7 1 0 1.596840 -0.809570 0.000322 + 8 1 0 0.149452 -1.321345 0.885695 + 9 1 0 0.150231 -1.320961 -0.886499 + 10 6 0 0.500009 1.401414 -1.257701 + 11 1 0 0.149878 2.440859 -1.285496 + 12 1 0 1.596706 1.417432 -1.285946 + 13 1 0 0.149472 0.906271 -2.171903 + 14 6 0 0.500129 1.401163 1.257778 + 15 1 0 0.149771 0.905731 2.171893 + 16 1 0 1.596832 1.417245 1.285887 + 17 1 0 0.149964 2.440587 1.285929 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.540378 0.000000 + 3 H 2.190207 1.097180 0.000000 + 4 H 2.190135 1.097175 1.772192 0.000000 + 5 H 2.190187 1.097181 1.772208 1.772207 0.000000 + 6 C 1.540384 2.515455 2.769891 3.482831 2.770025 + 7 H 2.190220 3.482883 3.782873 4.343744 3.783198 + 8 H 2.190171 2.769675 2.571264 3.782736 3.122864 + 9 H 2.190185 2.770160 3.123365 3.783188 2.571944 + 10 C 1.540398 2.515423 3.482859 2.769887 2.769828 + 11 H 2.190194 2.769986 3.783062 2.571634 3.123111 + 12 H 2.190202 3.482839 4.343776 3.782992 3.782857 + 13 H 2.190209 2.769789 3.782874 3.122933 2.571349 + 14 C 1.540421 2.515449 2.769992 2.769788 3.482873 + 15 H 2.190211 2.769859 2.571581 3.122855 3.782981 + 16 H 2.190224 3.482863 3.783014 3.782904 4.343783 + 17 H 2.190263 2.770031 3.123306 2.571548 3.783055 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.097186 0.000000 + 8 H 1.097179 1.772211 0.000000 + 9 H 1.097177 1.772187 1.772195 0.000000 + 10 C 2.515486 2.770218 3.482880 2.769740 0.000000 + 11 H 3.482885 3.783162 4.343760 3.782920 1.097183 + 12 H 2.769843 2.571774 3.783050 3.122602 1.097178 + 13 H 2.770108 3.123707 3.783012 2.571542 1.097182 + 14 C 2.515438 2.769714 2.770103 3.482860 2.515479 + 15 H 2.769940 3.122818 2.571803 3.783110 3.482885 + 16 H 2.769839 2.571261 3.123289 3.782814 2.770038 + 17 H 3.482882 3.782824 3.783162 4.343810 2.769922 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.772206 0.000000 + 13 H 1.772196 1.772200 0.000000 + 14 C 2.769817 2.770068 3.482900 0.000000 + 15 H 3.782877 3.783135 4.343797 1.097183 0.000000 + 16 H 3.123055 2.571832 3.783155 1.097181 1.772185 + 17 H 2.571425 3.123211 3.782952 1.097182 1.772206 + 16 17 + 16 H 0.000000 + 17 H 1.772190 0.000000 + Stoichiometry C5H12 + Framework group C1[X(C5H12)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000007 0.000025 0.000001 + 2 6 0 0.556483 -0.069291 1.434676 + 3 1 0 -0.253702 -0.145972 2.170559 + 4 1 0 1.209378 -0.941450 1.564525 + 5 1 0 1.143102 0.826024 1.675702 + 6 6 0 -0.909307 1.235593 -0.138935 + 7 1 0 -1.322050 1.311731 -1.152672 + 8 1 0 -1.751928 1.188111 0.562162 + 9 1 0 -0.355440 2.160150 0.066548 + 10 6 0 1.167659 0.106805 -0.999006 + 11 1 0 1.834164 -0.761462 -0.923555 + 12 1 0 0.801672 0.158259 -2.032062 + 13 1 0 1.767943 1.005984 -0.812072 + 14 6 0 -0.814834 -1.273113 -0.296735 + 15 1 0 -1.655565 -1.376801 0.400568 + 16 1 0 -1.225201 -1.252631 -1.314078 + 17 1 0 -0.192415 -2.172058 -0.205627 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.4097849 4.4096736 4.4096328 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.19239 -10.16767 -10.16767 -10.16767 -10.16765 + Alpha occ. eigenvalues -- -0.81213 -0.67743 -0.67742 -0.67742 -0.52747 + Alpha occ. eigenvalues -- -0.44116 -0.44116 -0.44115 -0.39451 -0.39451 + Alpha occ. eigenvalues -- -0.35854 -0.35854 -0.35853 -0.31474 -0.31474 + Alpha occ. eigenvalues -- -0.31473 + Alpha virt. eigenvalues -- 0.07582 0.13963 0.13963 0.13963 0.16456 + Alpha virt. eigenvalues -- 0.16456 0.16457 0.17947 0.17948 0.21853 + Alpha virt. eigenvalues -- 0.22623 0.22623 0.22623 0.25178 0.25179 + Alpha virt. eigenvalues -- 0.25180 0.51383 0.51383 0.51384 0.51601 + Alpha virt. eigenvalues -- 0.51602 0.62107 0.65800 0.65801 0.65801 + Alpha virt. eigenvalues -- 0.74498 0.74498 0.74499 0.87031 0.87031 + Alpha virt. eigenvalues -- 0.87031 0.90497 0.90499 0.90500 0.90968 + Alpha virt. eigenvalues -- 0.92853 0.92853 0.92853 0.95318 0.95318 + Alpha virt. eigenvalues -- 0.95416 0.99244 0.99244 0.99244 1.40597 + Alpha virt. eigenvalues -- 1.40597 1.48690 1.48693 1.48694 1.70061 + Alpha virt. eigenvalues -- 1.73279 1.73279 1.73280 1.86827 1.86830 + Alpha virt. eigenvalues -- 1.86832 2.08701 2.08702 2.10935 2.10936 + Alpha virt. eigenvalues -- 2.10937 2.24329 2.24899 2.24899 2.24900 + Alpha virt. eigenvalues -- 2.26998 2.26998 2.26999 2.58926 2.58928 + Alpha virt. eigenvalues -- 2.71308 2.71309 2.71310 4.16059 4.31177 + Alpha virt. eigenvalues -- 4.31178 4.31179 4.66433 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.674694 0.393113 -0.029221 -0.029229 -0.029225 0.393111 + 2 C 0.393113 5.140766 0.366663 0.366666 0.366663 -0.062195 + 3 H -0.029221 0.366663 0.584404 -0.030914 -0.030914 -0.004865 + 4 H -0.029229 0.366666 -0.030914 0.584408 -0.030913 0.005762 + 5 H -0.029225 0.366663 -0.030914 -0.030913 0.584407 -0.004859 + 6 C 0.393111 -0.062195 -0.004865 0.005762 -0.004859 5.140755 + 7 H -0.029220 0.005761 -0.000057 -0.000197 -0.000057 0.366662 + 8 H -0.029226 -0.004868 0.004099 -0.000057 -0.000160 0.366666 + 9 H -0.029226 -0.004857 -0.000161 -0.000057 0.004093 0.366662 + 10 C 0.393111 -0.062199 0.005761 -0.004861 -0.004865 -0.062186 + 11 H -0.029224 -0.004860 -0.000057 0.004095 -0.000161 0.005761 + 12 H -0.029226 0.005761 -0.000197 -0.000057 -0.000057 -0.004862 + 13 H -0.029219 -0.004866 -0.000057 -0.000161 0.004098 -0.004861 + 14 C 0.393099 -0.062195 -0.004861 -0.004864 0.005761 -0.062196 + 15 H -0.029228 -0.004863 0.004095 -0.000160 -0.000057 -0.004859 + 16 H -0.029221 0.005761 -0.000057 -0.000057 -0.000197 -0.004865 + 17 H -0.029218 -0.004860 -0.000160 0.004096 -0.000057 0.005760 + 7 8 9 10 11 12 + 1 C -0.029220 -0.029226 -0.029226 0.393111 -0.029224 -0.029226 + 2 C 0.005761 -0.004868 -0.004857 -0.062199 -0.004860 0.005761 + 3 H -0.000057 0.004099 -0.000161 0.005761 -0.000057 -0.000197 + 4 H -0.000197 -0.000057 -0.000057 -0.004861 0.004095 -0.000057 + 5 H -0.000057 -0.000160 0.004093 -0.004865 -0.000161 -0.000057 + 6 C 0.366662 0.366666 0.366662 -0.062186 0.005761 -0.004862 + 7 H 0.584405 -0.030914 -0.030916 -0.004858 -0.000057 0.004094 + 8 H -0.030914 0.584406 -0.030915 0.005761 -0.000197 -0.000057 + 9 H -0.030916 -0.030915 0.584412 -0.004866 -0.000057 -0.000160 + 10 C -0.004858 0.005761 -0.004866 5.140773 0.366663 0.366663 + 11 H -0.000057 -0.000197 -0.000057 0.366663 0.584406 -0.030914 + 12 H 0.004094 -0.000057 -0.000160 0.366663 -0.030914 0.584403 + 13 H -0.000161 -0.000057 0.004096 0.366661 -0.030915 -0.030913 + 14 C -0.004868 -0.004858 0.005761 -0.062190 -0.004865 -0.004859 + 15 H -0.000160 0.004093 -0.000057 0.005761 -0.000057 -0.000057 + 16 H 0.004098 -0.000161 -0.000057 -0.004859 -0.000160 0.004093 + 17 H -0.000057 -0.000057 -0.000197 -0.004864 0.004097 -0.000160 + 13 14 15 16 17 + 1 C -0.029219 0.393099 -0.029228 -0.029221 -0.029218 + 2 C -0.004866 -0.062195 -0.004863 0.005761 -0.004860 + 3 H -0.000057 -0.004861 0.004095 -0.000057 -0.000160 + 4 H -0.000161 -0.004864 -0.000160 -0.000057 0.004096 + 5 H 0.004098 0.005761 -0.000057 -0.000197 -0.000057 + 6 C -0.004861 -0.062196 -0.004859 -0.004865 0.005760 + 7 H -0.000161 -0.004868 -0.000160 0.004098 -0.000057 + 8 H -0.000057 -0.004858 0.004093 -0.000161 -0.000057 + 9 H 0.004096 0.005761 -0.000057 -0.000057 -0.000197 + 10 C 0.366661 -0.062190 0.005761 -0.004859 -0.004864 + 11 H -0.030915 -0.004865 -0.000057 -0.000160 0.004097 + 12 H -0.030913 -0.004859 -0.000057 0.004093 -0.000160 + 13 H 0.584402 0.005761 -0.000197 -0.000057 -0.000057 + 14 C 0.005761 5.140771 0.366664 0.366663 0.366663 + 15 H -0.000197 0.366664 0.584417 -0.030917 -0.030915 + 16 H -0.000057 0.366663 -0.030917 0.584411 -0.030915 + 17 H -0.000057 0.366663 -0.030915 -0.030915 0.584406 + Mulliken charges: + 1 + 1 C 0.103555 + 2 C -0.435389 + 3 H 0.136500 + 4 H 0.136503 + 5 H 0.136501 + 6 C -0.435390 + 7 H 0.136501 + 8 H 0.136502 + 9 H 0.136501 + 10 C -0.435405 + 11 H 0.136504 + 12 H 0.136507 + 13 H 0.136503 + 14 C -0.435386 + 15 H 0.136498 + 16 H 0.136498 + 17 H 0.136498 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.103555 + 2 C -0.025886 + 6 C -0.025886 + 10 C -0.025892 + 14 C -0.025892 + Electronic spatial extent (au): = 487.1049 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -35.0504 YY= -35.0504 ZZ= -35.0505 + XY= -0.0000 XZ= -0.0001 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.0000 YY= 0.0000 ZZ= -0.0000 + XY= -0.0000 XZ= -0.0001 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.4175 YYY= 0.1556 ZZZ= -1.7084 XYY= 2.3882 + XXY= -0.2658 XXZ= 1.0899 XZZ= -1.9706 YZZ= 0.1104 + YYZ= 0.6181 XYZ= 0.2941 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -226.4278 YYYY= -225.0735 ZZZZ= -224.8690 XXXY= -0.0577 + XXXZ= -0.7690 YYYX= -0.0238 YYYZ= 0.2484 ZZZX= 0.3582 + ZZZY= -0.2009 XXYY= -74.5241 XXZZ= -74.7249 YYZZ= -76.0672 + XXYZ= -0.0475 YYXZ= 0.4105 ZZXY= 0.0816 + N-N= 1.976546094107D+02 E-N=-8.514485565755D+02 KE= 1.957279997034D+02 + 1\1\GINC-SHAS0558\FOpt\RB3LYP\6-31G(d)\C5H12\YANFEI@COLOSTATE.EDU\03-J + un-2019\0\\#b3lyp/6-31g(d) opt freq=noraman\\step 2 (attempt 1) cycle + 1\\0,1\C,-0.0133713791,0.6751122683,-0.000023507\C,-1.5537491215,0.675 + 1074395,0.0000384945\H,-1.9498609394,0.1633382912,0.8860358335\H,-1.94 + 98025122,1.6983056116,0.0002936737\H,-1.9499036686,0.1637391689,-0.886 + 1722808\C,0.5001324908,-0.7771603915,-0.0001309425\H,1.5968395929,-0.8 + 095701889,0.000321582\H,0.1494516443,-1.3213447,0.8856952144\H,0.15023 + 07848,-1.3209605594,-0.8864991578\C,0.5000090843,1.4014141289,-1.25770 + 12244\H,0.1498782861,2.4408592762,-1.2854957244\H,1.5967061286,1.41743 + 17826,-1.2859456712\H,0.1494716836,0.9062711434,-2.1719034122\C,0.5001 + 289835,1.4011631853,1.2577782061\H,0.1497706086,0.9057313261,2.1718931 + 838\H,1.5968323569,1.4172448733,1.2858867145\H,0.1499639263,2.44058672 + 45,1.2859288734\\Version=ES64L-G16RevB.01\State=1-A\HF=-197.7729801\RM + SD=9.039e-10\RMSF=1.778e-05\Dipole=-0.000004,-0.0000024,-0.0000103\Qua + drupole=-0.0000551,0.0000354,0.0000197,-0.0000009,-0.0000195,0.0000044 + \PG=C01 [X(C5H12)]\\@ + + + MARY HAD A LITTLE LAMB + HIS FEET WERE BLACK AS SOOT, + AND EVERYWHERE THAT MARY WENT + HIS SOOTY FOOT HE PUT. + + -- NONAME + Job cpu time: 0 days 0 hours 6 minutes 43.6 seconds. + Elapsed time: 0 days 0 hours 0 minutes 18.7 seconds. + File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16 + Normal termination of Gaussian 16 at Mon Jun 3 14:28:09 2019. + Link1: Proceeding to internal job step number 2. + -------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq + -------------------------------------------------------------------- + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467350/Gau-125859.chk" + -------------------------- + step 2 (attempt 1) cycle 1 + -------------------------- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + C,0,-0.0133713791,0.6751122683,-0.000023507 + C,0,-1.5537491215,0.6751074395,0.0000384945 + H,0,-1.9498609394,0.1633382912,0.8860358335 + H,0,-1.9498025122,1.6983056116,0.0002936737 + H,0,-1.9499036686,0.1637391689,-0.8861722808 + C,0,0.5001324908,-0.7771603915,-0.0001309425 + H,0,1.5968395929,-0.8095701889,0.000321582 + H,0,0.1494516443,-1.3213447,0.8856952144 + H,0,0.1502307848,-1.3209605594,-0.8864991578 + C,0,0.5000090843,1.4014141289,-1.2577012244 + H,0,0.1498782861,2.4408592762,-1.2854957244 + H,0,1.5967061286,1.4174317826,-1.2859456712 + H,0,0.1494716836,0.9062711434,-2.1719034122 + C,0,0.5001289835,1.4011631853,1.2577782061 + H,0,0.1497706086,0.9057313261,2.1718931838 + H,0,1.5968323569,1.4172448733,1.2858867145 + H,0,0.1499639263,2.4405867245,1.2859288734 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.5404 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.5404 calculate D2E/DX2 analytically ! + ! R3 R(1,10) 1.5404 calculate D2E/DX2 analytically ! + ! R4 R(1,14) 1.5404 calculate D2E/DX2 analytically ! + ! R5 R(2,3) 1.0972 calculate D2E/DX2 analytically ! + ! R6 R(2,4) 1.0972 calculate D2E/DX2 analytically ! + ! R7 R(2,5) 1.0972 calculate D2E/DX2 analytically ! + ! R8 R(6,7) 1.0972 calculate D2E/DX2 analytically ! + ! R9 R(6,8) 1.0972 calculate D2E/DX2 analytically ! + ! R10 R(6,9) 1.0972 calculate D2E/DX2 analytically ! + ! R11 R(10,11) 1.0972 calculate D2E/DX2 analytically ! + ! R12 R(10,12) 1.0972 calculate D2E/DX2 analytically ! + ! R13 R(10,13) 1.0972 calculate D2E/DX2 analytically ! + ! R14 R(14,15) 1.0972 calculate D2E/DX2 analytically ! + ! R15 R(14,16) 1.0972 calculate D2E/DX2 analytically ! + ! R16 R(14,17) 1.0972 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 109.4727 calculate D2E/DX2 analytically ! + ! A2 A(2,1,10) 109.4699 calculate D2E/DX2 analytically ! + ! A3 A(2,1,14) 109.4704 calculate D2E/DX2 analytically ! + ! A4 A(6,1,10) 109.4737 calculate D2E/DX2 analytically ! + ! A5 A(6,1,14) 109.4694 calculate D2E/DX2 analytically ! + ! A6 A(10,1,14) 109.4713 calculate D2E/DX2 analytically ! + ! A7 A(1,2,3) 111.1654 calculate D2E/DX2 analytically ! + ! A8 A(1,2,4) 111.1599 calculate D2E/DX2 analytically ! + ! A9 A(1,2,5) 111.1638 calculate D2E/DX2 analytically ! + ! A10 A(3,2,4) 107.7269 calculate D2E/DX2 analytically ! + ! A11 A(3,2,5) 107.728 calculate D2E/DX2 analytically ! + ! A12 A(4,2,5) 107.7282 calculate D2E/DX2 analytically ! + ! A13 A(1,6,7) 111.1656 calculate D2E/DX2 analytically ! + ! A14 A(1,6,8) 111.1622 calculate D2E/DX2 analytically ! + ! A15 A(1,6,9) 111.1634 calculate D2E/DX2 analytically ! + ! A16 A(7,6,8) 107.7279 calculate D2E/DX2 analytically ! + ! A17 A(7,6,9) 107.7259 calculate D2E/DX2 analytically ! + ! A18 A(8,6,9) 107.7271 calculate D2E/DX2 analytically ! + ! A19 A(1,10,11) 111.1628 calculate D2E/DX2 analytically ! + ! A20 A(1,10,12) 111.1637 calculate D2E/DX2 analytically ! + ! A21 A(1,10,13) 111.164 calculate D2E/DX2 analytically ! + ! A22 A(11,10,12) 107.7278 calculate D2E/DX2 analytically ! + ! A23 A(11,10,13) 107.7266 calculate D2E/DX2 analytically ! + ! A24 A(12,10,13) 107.7273 calculate D2E/DX2 analytically ! + ! A25 A(1,14,15) 111.1625 calculate D2E/DX2 analytically ! + ! A26 A(1,14,16) 111.1636 calculate D2E/DX2 analytically ! + ! A27 A(1,14,17) 111.1666 calculate D2E/DX2 analytically ! + ! A28 A(15,14,16) 107.7257 calculate D2E/DX2 analytically ! + ! A29 A(15,14,17) 107.7275 calculate D2E/DX2 analytically ! + ! A30 A(16,14,17) 107.7261 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) 59.9915 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,4) 179.99 calculate D2E/DX2 analytically ! + ! D3 D(6,1,2,5) -60.0109 calculate D2E/DX2 analytically ! + ! D4 D(10,1,2,3) 179.9946 calculate D2E/DX2 analytically ! + ! D5 D(10,1,2,4) -60.0068 calculate D2E/DX2 analytically ! + ! D6 D(10,1,2,5) 59.9922 calculate D2E/DX2 analytically ! + ! D7 D(14,1,2,3) -60.0067 calculate D2E/DX2 analytically ! + ! D8 D(14,1,2,4) 59.9919 calculate D2E/DX2 analytically ! + ! D9 D(14,1,2,5) 179.9909 calculate D2E/DX2 analytically ! + ! D10 D(2,1,6,7) -179.9721 calculate D2E/DX2 analytically ! + ! D11 D(2,1,6,8) -59.9707 calculate D2E/DX2 analytically ! + ! D12 D(2,1,6,9) 60.0282 calculate D2E/DX2 analytically ! + ! D13 D(10,1,6,7) 60.0271 calculate D2E/DX2 analytically ! + ! D14 D(10,1,6,8) -179.9715 calculate D2E/DX2 analytically ! + ! D15 D(10,1,6,9) -59.9726 calculate D2E/DX2 analytically ! + ! D16 D(14,1,6,7) -59.9733 calculate D2E/DX2 analytically ! + ! D17 D(14,1,6,8) 60.0281 calculate D2E/DX2 analytically ! + ! D18 D(14,1,6,9) -179.9731 calculate D2E/DX2 analytically ! + ! D19 D(2,1,10,11) 60.0128 calculate D2E/DX2 analytically ! + ! D20 D(2,1,10,12) -179.9868 calculate D2E/DX2 analytically ! + ! D21 D(2,1,10,13) -59.9863 calculate D2E/DX2 analytically ! + ! D22 D(6,1,10,11) -179.9847 calculate D2E/DX2 analytically ! + ! D23 D(6,1,10,12) -59.9843 calculate D2E/DX2 analytically ! + ! D24 D(6,1,10,13) 60.0163 calculate D2E/DX2 analytically ! + ! D25 D(14,1,10,11) -59.9854 calculate D2E/DX2 analytically ! + ! D26 D(14,1,10,12) 60.015 calculate D2E/DX2 analytically ! + ! D27 D(14,1,10,13) -179.9844 calculate D2E/DX2 analytically ! + ! D28 D(2,1,14,15) 59.9942 calculate D2E/DX2 analytically ! + ! D29 D(2,1,14,16) 179.9916 calculate D2E/DX2 analytically ! + ! D30 D(2,1,14,17) -60.0075 calculate D2E/DX2 analytically ! + ! D31 D(6,1,14,15) -60.006 calculate D2E/DX2 analytically ! + ! D32 D(6,1,14,16) 59.9915 calculate D2E/DX2 analytically ! + ! D33 D(6,1,14,17) 179.9923 calculate D2E/DX2 analytically ! + ! D34 D(10,1,14,15) 179.9921 calculate D2E/DX2 analytically ! + ! D35 D(10,1,14,16) -60.0104 calculate D2E/DX2 analytically ! + ! D36 D(10,1,14,17) 59.9904 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.013371 0.675112 -0.000024 + 2 6 0 -1.553749 0.675107 0.000038 + 3 1 0 -1.949861 0.163338 0.886036 + 4 1 0 -1.949803 1.698306 0.000294 + 5 1 0 -1.949904 0.163739 -0.886172 + 6 6 0 0.500132 -0.777160 -0.000131 + 7 1 0 1.596840 -0.809570 0.000322 + 8 1 0 0.149452 -1.321345 0.885695 + 9 1 0 0.150231 -1.320961 -0.886499 + 10 6 0 0.500009 1.401414 -1.257701 + 11 1 0 0.149878 2.440859 -1.285496 + 12 1 0 1.596706 1.417432 -1.285946 + 13 1 0 0.149472 0.906271 -2.171903 + 14 6 0 0.500129 1.401163 1.257778 + 15 1 0 0.149771 0.905731 2.171893 + 16 1 0 1.596832 1.417245 1.285887 + 17 1 0 0.149964 2.440587 1.285929 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.540378 0.000000 + 3 H 2.190207 1.097180 0.000000 + 4 H 2.190135 1.097175 1.772192 0.000000 + 5 H 2.190187 1.097181 1.772208 1.772207 0.000000 + 6 C 1.540384 2.515455 2.769891 3.482831 2.770025 + 7 H 2.190220 3.482883 3.782873 4.343744 3.783198 + 8 H 2.190171 2.769675 2.571264 3.782736 3.122864 + 9 H 2.190185 2.770160 3.123365 3.783188 2.571944 + 10 C 1.540398 2.515423 3.482859 2.769887 2.769828 + 11 H 2.190194 2.769986 3.783062 2.571634 3.123111 + 12 H 2.190202 3.482839 4.343776 3.782992 3.782857 + 13 H 2.190209 2.769789 3.782874 3.122933 2.571349 + 14 C 1.540421 2.515449 2.769992 2.769788 3.482873 + 15 H 2.190211 2.769859 2.571581 3.122855 3.782981 + 16 H 2.190224 3.482863 3.783014 3.782904 4.343783 + 17 H 2.190263 2.770031 3.123306 2.571548 3.783055 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.097186 0.000000 + 8 H 1.097179 1.772211 0.000000 + 9 H 1.097177 1.772187 1.772195 0.000000 + 10 C 2.515486 2.770218 3.482880 2.769740 0.000000 + 11 H 3.482885 3.783162 4.343760 3.782920 1.097183 + 12 H 2.769843 2.571774 3.783050 3.122602 1.097178 + 13 H 2.770108 3.123707 3.783012 2.571542 1.097182 + 14 C 2.515438 2.769714 2.770103 3.482860 2.515479 + 15 H 2.769940 3.122818 2.571803 3.783110 3.482885 + 16 H 2.769839 2.571261 3.123289 3.782814 2.770038 + 17 H 3.482882 3.782824 3.783162 4.343810 2.769922 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 1.772206 0.000000 + 13 H 1.772196 1.772200 0.000000 + 14 C 2.769817 2.770068 3.482900 0.000000 + 15 H 3.782877 3.783135 4.343797 1.097183 0.000000 + 16 H 3.123055 2.571832 3.783155 1.097181 1.772185 + 17 H 2.571425 3.123211 3.782952 1.097182 1.772206 + 16 17 + 16 H 0.000000 + 17 H 1.772190 0.000000 + Stoichiometry C5H12 + Framework group C1[X(C5H12)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000007 0.000025 0.000001 + 2 6 0 0.556483 -0.069291 1.434676 + 3 1 0 -0.253702 -0.145972 2.170559 + 4 1 0 1.209378 -0.941450 1.564525 + 5 1 0 1.143102 0.826024 1.675702 + 6 6 0 -0.909307 1.235593 -0.138935 + 7 1 0 -1.322050 1.311731 -1.152672 + 8 1 0 -1.751928 1.188111 0.562162 + 9 1 0 -0.355440 2.160150 0.066548 + 10 6 0 1.167659 0.106805 -0.999006 + 11 1 0 1.834164 -0.761462 -0.923555 + 12 1 0 0.801672 0.158259 -2.032062 + 13 1 0 1.767943 1.005984 -0.812072 + 14 6 0 -0.814834 -1.273113 -0.296735 + 15 1 0 -1.655565 -1.376801 0.400568 + 16 1 0 -1.225201 -1.252631 -1.314078 + 17 1 0 -0.192415 -2.172058 -0.205627 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.4097849 4.4096736 4.4096328 + Standard basis: 6-31G(d) (6D, 7F) + There are 99 symmetry adapted cartesian basis functions of A symmetry. + There are 99 symmetry adapted basis functions of A symmetry. + 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions + 21 alpha electrons 21 beta electrons + nuclear repulsion energy 197.6546094107 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 99 RedAO= T EigKep= 4.16D-03 NBF= 99 + NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 + Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467350/Gau-125859.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RB3LYP) = -197.772980072 A.U. after 1 cycles + NFock= 1 Conv=0.30D-09 -V/T= 2.0104 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 99 + NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 + NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 + + **** Warning!!: The largest alpha MO coefficient is 0.10724153D+02 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 18 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=11111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=34334177. + There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 51 vectors produced by pass 0 Test12= 3.03D-15 1.85D-09 XBig12= 3.19D+01 1.84D+00. + AX will form 51 AO Fock derivatives at one time. + 51 vectors produced by pass 1 Test12= 3.03D-15 1.85D-09 XBig12= 9.12D-01 2.62D-01. + 51 vectors produced by pass 2 Test12= 3.03D-15 1.85D-09 XBig12= 2.71D-03 1.30D-02. + 51 vectors produced by pass 3 Test12= 3.03D-15 1.85D-09 XBig12= 1.97D-06 3.13D-04. + 51 vectors produced by pass 4 Test12= 3.03D-15 1.85D-09 XBig12= 5.27D-10 3.85D-06. + 11 vectors produced by pass 5 Test12= 3.03D-15 1.85D-09 XBig12= 1.49D-13 7.73D-08. + InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 + Solved reduced A of dimension 266 with 54 vectors. + Isotropic polarizability for W= 0.000000 54.08 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.19239 -10.16767 -10.16767 -10.16767 -10.16765 + Alpha occ. eigenvalues -- -0.81213 -0.67743 -0.67742 -0.67742 -0.52747 + Alpha occ. eigenvalues -- -0.44116 -0.44116 -0.44115 -0.39451 -0.39451 + Alpha occ. eigenvalues -- -0.35854 -0.35854 -0.35853 -0.31474 -0.31474 + Alpha occ. eigenvalues -- -0.31473 + Alpha virt. eigenvalues -- 0.07582 0.13963 0.13963 0.13963 0.16456 + Alpha virt. eigenvalues -- 0.16456 0.16457 0.17947 0.17948 0.21853 + Alpha virt. eigenvalues -- 0.22623 0.22623 0.22623 0.25178 0.25179 + Alpha virt. eigenvalues -- 0.25180 0.51383 0.51383 0.51384 0.51601 + Alpha virt. eigenvalues -- 0.51602 0.62107 0.65800 0.65801 0.65801 + Alpha virt. eigenvalues -- 0.74498 0.74498 0.74499 0.87031 0.87031 + Alpha virt. eigenvalues -- 0.87031 0.90497 0.90499 0.90500 0.90968 + Alpha virt. eigenvalues -- 0.92853 0.92853 0.92853 0.95318 0.95318 + Alpha virt. eigenvalues -- 0.95416 0.99244 0.99244 0.99244 1.40597 + Alpha virt. eigenvalues -- 1.40597 1.48690 1.48693 1.48694 1.70061 + Alpha virt. eigenvalues -- 1.73279 1.73279 1.73280 1.86827 1.86830 + Alpha virt. eigenvalues -- 1.86832 2.08701 2.08702 2.10935 2.10936 + Alpha virt. eigenvalues -- 2.10937 2.24329 2.24899 2.24899 2.24900 + Alpha virt. eigenvalues -- 2.26998 2.26998 2.26999 2.58926 2.58928 + Alpha virt. eigenvalues -- 2.71308 2.71309 2.71310 4.16059 4.31177 + Alpha virt. eigenvalues -- 4.31178 4.31179 4.66433 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.674694 0.393113 -0.029221 -0.029229 -0.029225 0.393111 + 2 C 0.393113 5.140766 0.366663 0.366666 0.366663 -0.062195 + 3 H -0.029221 0.366663 0.584404 -0.030914 -0.030914 -0.004865 + 4 H -0.029229 0.366666 -0.030914 0.584408 -0.030913 0.005762 + 5 H -0.029225 0.366663 -0.030914 -0.030913 0.584407 -0.004859 + 6 C 0.393111 -0.062195 -0.004865 0.005762 -0.004859 5.140755 + 7 H -0.029220 0.005761 -0.000057 -0.000197 -0.000057 0.366662 + 8 H -0.029226 -0.004868 0.004099 -0.000057 -0.000160 0.366666 + 9 H -0.029226 -0.004857 -0.000161 -0.000057 0.004093 0.366662 + 10 C 0.393111 -0.062199 0.005761 -0.004861 -0.004865 -0.062186 + 11 H -0.029224 -0.004860 -0.000057 0.004095 -0.000161 0.005761 + 12 H -0.029226 0.005761 -0.000197 -0.000057 -0.000057 -0.004862 + 13 H -0.029219 -0.004866 -0.000057 -0.000161 0.004098 -0.004861 + 14 C 0.393099 -0.062195 -0.004861 -0.004864 0.005761 -0.062196 + 15 H -0.029228 -0.004863 0.004095 -0.000160 -0.000057 -0.004859 + 16 H -0.029221 0.005761 -0.000057 -0.000057 -0.000197 -0.004865 + 17 H -0.029218 -0.004860 -0.000160 0.004096 -0.000057 0.005760 + 7 8 9 10 11 12 + 1 C -0.029220 -0.029226 -0.029226 0.393111 -0.029224 -0.029226 + 2 C 0.005761 -0.004868 -0.004857 -0.062199 -0.004860 0.005761 + 3 H -0.000057 0.004099 -0.000161 0.005761 -0.000057 -0.000197 + 4 H -0.000197 -0.000057 -0.000057 -0.004861 0.004095 -0.000057 + 5 H -0.000057 -0.000160 0.004093 -0.004865 -0.000161 -0.000057 + 6 C 0.366662 0.366666 0.366662 -0.062186 0.005761 -0.004862 + 7 H 0.584405 -0.030914 -0.030916 -0.004858 -0.000057 0.004094 + 8 H -0.030914 0.584406 -0.030915 0.005761 -0.000197 -0.000057 + 9 H -0.030916 -0.030915 0.584412 -0.004866 -0.000057 -0.000160 + 10 C -0.004858 0.005761 -0.004866 5.140773 0.366663 0.366663 + 11 H -0.000057 -0.000197 -0.000057 0.366663 0.584406 -0.030914 + 12 H 0.004094 -0.000057 -0.000160 0.366663 -0.030914 0.584403 + 13 H -0.000161 -0.000057 0.004096 0.366661 -0.030915 -0.030913 + 14 C -0.004868 -0.004858 0.005761 -0.062190 -0.004865 -0.004859 + 15 H -0.000160 0.004093 -0.000057 0.005761 -0.000057 -0.000057 + 16 H 0.004098 -0.000161 -0.000057 -0.004859 -0.000160 0.004093 + 17 H -0.000057 -0.000057 -0.000197 -0.004864 0.004097 -0.000160 + 13 14 15 16 17 + 1 C -0.029219 0.393099 -0.029228 -0.029221 -0.029218 + 2 C -0.004866 -0.062195 -0.004863 0.005761 -0.004860 + 3 H -0.000057 -0.004861 0.004095 -0.000057 -0.000160 + 4 H -0.000161 -0.004864 -0.000160 -0.000057 0.004096 + 5 H 0.004098 0.005761 -0.000057 -0.000197 -0.000057 + 6 C -0.004861 -0.062196 -0.004859 -0.004865 0.005760 + 7 H -0.000161 -0.004868 -0.000160 0.004098 -0.000057 + 8 H -0.000057 -0.004858 0.004093 -0.000161 -0.000057 + 9 H 0.004096 0.005761 -0.000057 -0.000057 -0.000197 + 10 C 0.366661 -0.062190 0.005761 -0.004859 -0.004864 + 11 H -0.030915 -0.004865 -0.000057 -0.000160 0.004097 + 12 H -0.030913 -0.004859 -0.000057 0.004093 -0.000160 + 13 H 0.584402 0.005761 -0.000197 -0.000057 -0.000057 + 14 C 0.005761 5.140771 0.366664 0.366663 0.366663 + 15 H -0.000197 0.366664 0.584417 -0.030917 -0.030915 + 16 H -0.000057 0.366663 -0.030917 0.584411 -0.030915 + 17 H -0.000057 0.366663 -0.030915 -0.030915 0.584406 + Mulliken charges: + 1 + 1 C 0.103555 + 2 C -0.435389 + 3 H 0.136500 + 4 H 0.136503 + 5 H 0.136501 + 6 C -0.435390 + 7 H 0.136501 + 8 H 0.136502 + 9 H 0.136501 + 10 C -0.435405 + 11 H 0.136504 + 12 H 0.136507 + 13 H 0.136503 + 14 C -0.435386 + 15 H 0.136498 + 16 H 0.136498 + 17 H 0.136498 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.103555 + 2 C -0.025886 + 6 C -0.025886 + 10 C -0.025892 + 14 C -0.025892 + APT charges: + 1 + 1 C 0.135408 + 2 C 0.063823 + 3 H -0.032552 + 4 H -0.032551 + 5 H -0.032549 + 6 C 0.063797 + 7 H -0.032556 + 8 H -0.032546 + 9 H -0.032556 + 10 C 0.063794 + 11 H -0.032551 + 12 H -0.032554 + 13 H -0.032557 + 14 C 0.063815 + 15 H -0.032552 + 16 H -0.032555 + 17 H -0.032557 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.135408 + 2 C -0.033829 + 6 C -0.033861 + 10 C -0.033868 + 14 C -0.033850 + Electronic spatial extent (au): = 487.1049 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -35.0504 YY= -35.0504 ZZ= -35.0505 + XY= -0.0000 XZ= -0.0001 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.0000 YY= 0.0000 ZZ= -0.0000 + XY= -0.0000 XZ= -0.0001 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.4175 YYY= 0.1556 ZZZ= -1.7084 XYY= 2.3882 + XXY= -0.2658 XXZ= 1.0899 XZZ= -1.9706 YZZ= 0.1104 + YYZ= 0.6181 XYZ= 0.2941 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -226.4278 YYYY= -225.0735 ZZZZ= -224.8690 XXXY= -0.0577 + XXXZ= -0.7690 YYYX= -0.0238 YYYZ= 0.2484 ZZZX= 0.3582 + ZZZY= -0.2009 XXYY= -74.5241 XXZZ= -74.7249 YYZZ= -76.0672 + XXYZ= -0.0475 YYXZ= 0.4105 ZZXY= 0.0816 + N-N= 1.976546094107D+02 E-N=-8.514485565776D+02 KE= 1.957279997009D+02 + Exact polarizability: 54.079 0.000 54.079 0.000 0.000 54.078 + Approx polarizability: 72.000 0.000 72.000 -0.000 0.000 71.999 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- 0.0004 0.0007 0.0010 7.6336 9.0527 12.8876 + Low frequencies --- 207.0145 276.4688 276.6815 + Diagonal vibrational polarizability: + 0.6469976 0.6469629 0.6469729 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 207.0144 276.4685 276.6811 + Red. masses -- 1.0078 1.0303 1.0303 + Frc consts -- 0.0254 0.0464 0.0465 + IR Inten -- 0.0000 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 2 6 -0.00 -0.00 0.00 0.02 0.02 -0.00 -0.00 0.01 0.00 + 3 1 -0.01 0.29 0.02 0.03 -0.10 0.00 -0.02 0.47 0.03 + 4 1 -0.23 -0.16 0.08 0.12 0.10 -0.03 -0.36 -0.24 0.14 + 5 1 0.24 -0.13 -0.10 -0.09 0.09 0.01 0.37 -0.19 -0.16 + 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 -0.00 + 7 1 0.23 0.16 -0.08 0.37 0.24 -0.14 -0.10 -0.08 0.02 + 8 1 -0.16 -0.14 -0.20 -0.26 -0.22 -0.33 0.03 0.01 0.06 + 9 1 -0.07 -0.02 0.28 -0.12 -0.03 0.44 -0.02 0.00 -0.10 + 10 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.02 0.00 + 11 1 0.16 0.14 0.20 -0.18 -0.17 -0.23 -0.17 -0.13 -0.23 + 12 1 0.01 -0.29 -0.02 -0.04 0.29 0.01 -0.01 0.35 0.02 + 13 1 -0.17 0.15 -0.18 0.18 -0.18 0.16 0.18 -0.14 0.22 + 14 6 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.02 -0.01 -0.00 + 15 1 0.17 -0.15 0.18 -0.01 0.02 0.02 -0.00 -0.01 -0.03 + 16 1 -0.24 0.13 0.10 0.01 -0.04 0.02 0.06 -0.04 -0.02 + 17 1 0.07 0.02 -0.28 -0.01 -0.00 0.06 0.04 -0.00 0.04 + 4 5 6 + A A A + Frequencies -- 277.3038 328.1731 328.3829 + Red. masses -- 1.0303 2.1903 2.1908 + Frc consts -- 0.0467 0.1390 0.1392 + IR Inten -- 0.0000 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 2 6 0.02 -0.01 -0.01 -0.06 -0.15 0.02 0.14 -0.06 -0.06 + 3 1 0.03 0.12 0.02 -0.11 -0.22 -0.05 0.26 -0.10 0.07 + 4 1 -0.09 -0.09 0.01 -0.13 -0.22 -0.07 0.15 -0.08 -0.22 + 5 1 0.14 -0.08 -0.06 -0.02 -0.23 0.19 0.21 -0.09 -0.10 + 6 6 -0.00 -0.00 0.03 0.09 0.05 -0.13 -0.10 -0.08 -0.10 + 7 1 0.10 0.10 -0.01 0.20 -0.01 -0.18 -0.06 -0.24 -0.13 + 8 1 -0.07 -0.09 -0.06 0.02 0.22 -0.20 -0.13 -0.14 -0.15 + 9 1 -0.04 -0.01 0.18 0.18 0.01 -0.18 -0.24 0.01 -0.17 + 10 6 -0.01 0.01 -0.02 -0.05 0.15 -0.04 0.09 0.07 0.12 + 11 1 0.11 0.12 0.11 0.07 0.23 -0.18 0.13 0.10 0.18 + 12 1 -0.03 -0.19 -0.02 -0.13 0.22 -0.01 0.26 0.11 0.06 + 13 1 -0.14 0.13 -0.15 -0.16 0.21 0.00 0.02 0.08 0.27 + 14 6 -0.00 0.00 -0.00 0.02 -0.05 0.15 -0.14 0.08 0.04 + 15 1 -0.29 0.26 -0.31 0.09 0.01 0.25 -0.12 0.24 0.09 + 16 1 0.41 -0.22 -0.17 -0.07 -0.22 0.19 -0.20 0.13 0.07 + 17 1 -0.12 -0.03 0.48 0.07 -0.01 0.24 -0.29 -0.03 0.03 + 7 8 9 + A A A + Frequencies -- 415.2111 415.3431 415.5636 + Red. masses -- 2.1152 2.1149 2.1156 + Frc consts -- 0.2149 0.2150 0.2153 + IR Inten -- 0.0107 0.0109 0.0107 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.11 -0.10 -0.11 0.08 0.07 0.10 0.07 0.08 + 2 6 -0.08 -0.07 -0.10 0.10 -0.06 -0.01 -0.00 -0.06 0.14 + 3 1 -0.14 -0.16 -0.18 0.27 -0.13 0.17 -0.10 -0.12 0.03 + 4 1 -0.16 -0.15 -0.21 0.10 -0.10 -0.29 -0.07 -0.12 0.11 + 5 1 -0.03 -0.16 0.11 0.21 -0.12 -0.03 0.02 -0.13 0.34 + 6 6 -0.11 0.07 0.06 -0.06 0.13 -0.08 -0.06 -0.07 -0.06 + 7 1 -0.25 0.15 0.12 0.06 0.04 -0.13 -0.02 -0.31 -0.10 + 8 1 -0.02 -0.14 0.15 -0.13 0.28 -0.16 -0.11 -0.18 -0.12 + 9 1 -0.21 0.11 0.13 -0.00 0.11 -0.14 -0.30 0.09 -0.15 + 10 6 0.11 -0.07 -0.02 -0.10 -0.07 0.10 -0.03 -0.05 -0.10 + 11 1 -0.03 -0.16 0.17 -0.21 -0.15 0.21 -0.10 -0.11 -0.19 + 12 1 0.27 -0.15 -0.08 -0.07 -0.14 0.09 -0.28 -0.12 -0.02 + 13 1 0.23 -0.15 -0.04 0.00 -0.13 0.03 0.09 -0.08 -0.34 + 14 6 0.07 0.04 0.11 0.10 -0.02 -0.05 0.06 0.16 -0.01 + 15 1 0.16 0.09 0.22 0.05 -0.29 -0.15 0.01 0.17 -0.06 + 16 1 -0.04 -0.21 0.15 0.22 -0.04 -0.10 0.10 0.30 -0.03 + 17 1 0.17 0.12 0.23 0.31 0.12 -0.06 -0.03 0.09 -0.08 + 10 11 12 + A A A + Frequencies -- 731.6523 933.6444 933.7040 + Red. masses -- 3.4816 2.0055 2.0058 + Frc consts -- 1.0981 1.0300 1.0303 + IR Inten -- 0.0000 0.5943 0.5944 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.06 0.15 -0.03 -0.06 -0.00 -0.16 + 2 6 0.09 -0.01 0.22 0.03 0.07 0.00 0.07 -0.01 0.17 + 3 1 0.10 -0.01 0.24 -0.09 -0.11 -0.15 0.07 -0.00 0.18 + 4 1 0.09 -0.01 0.24 -0.14 -0.08 -0.18 0.08 -0.00 0.21 + 5 1 0.09 -0.02 0.24 0.12 -0.09 0.39 0.06 -0.01 0.16 + 6 6 -0.14 0.19 -0.02 0.11 -0.04 0.00 0.02 -0.06 -0.07 + 7 1 -0.15 0.20 -0.02 0.01 -0.19 0.03 -0.18 0.29 0.04 + 8 1 -0.15 0.21 -0.03 0.15 -0.35 0.03 0.18 -0.16 0.12 + 9 1 -0.15 0.20 -0.02 -0.18 0.13 0.00 0.16 -0.19 0.13 + 10 6 0.18 0.02 -0.15 -0.06 0.07 0.06 -0.10 -0.01 -0.02 + 11 1 0.19 0.02 -0.17 -0.31 -0.11 0.22 -0.11 0.00 0.24 + 12 1 0.20 0.02 -0.16 -0.10 -0.12 0.07 0.29 0.03 -0.15 + 13 1 0.19 0.01 -0.17 0.20 -0.06 -0.16 -0.14 -0.03 0.26 + 14 6 -0.13 -0.20 -0.05 -0.10 -0.13 -0.06 0.02 0.08 -0.06 + 15 1 -0.13 -0.21 -0.05 -0.04 -0.13 0.01 0.18 0.18 0.14 + 16 1 -0.13 -0.21 -0.04 -0.17 -0.29 -0.04 -0.15 -0.27 0.01 + 17 1 -0.14 -0.21 -0.05 -0.04 -0.08 0.02 0.14 0.18 0.15 + 13 14 15 + A A A + Frequencies -- 934.0349 970.7363 970.8706 + Red. masses -- 2.0050 1.2022 1.2022 + Frc consts -- 1.0306 0.6675 0.6677 + IR Inten -- 0.5929 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.14 -0.07 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 2 6 0.07 -0.03 -0.03 0.02 -0.02 -0.01 0.04 0.07 -0.01 + 3 1 -0.20 0.07 -0.32 -0.08 0.06 -0.11 -0.15 -0.13 -0.24 + 4 1 0.03 0.00 0.34 0.03 0.01 0.19 -0.17 -0.11 -0.13 + 5 1 -0.10 0.05 0.06 -0.07 0.04 -0.03 0.10 -0.10 0.44 + 6 6 -0.05 0.14 -0.04 -0.05 -0.03 0.05 -0.03 -0.02 -0.02 + 7 1 -0.20 0.17 0.02 0.22 -0.07 -0.06 -0.04 0.19 0.00 + 8 1 0.02 -0.10 0.04 -0.20 0.40 -0.10 0.02 0.09 0.04 + 9 1 -0.22 0.22 0.03 0.23 -0.16 -0.10 0.17 -0.16 0.06 + 10 6 -0.10 -0.05 0.12 -0.02 0.08 -0.01 -0.03 -0.01 -0.04 + 11 1 0.03 0.04 -0.06 -0.32 -0.13 0.29 0.01 0.03 0.11 + 12 1 -0.25 0.04 0.18 0.12 -0.16 -0.07 0.24 0.06 -0.13 + 13 1 -0.22 0.03 0.13 0.29 -0.10 -0.15 -0.10 -0.02 0.20 + 14 6 0.06 -0.05 -0.03 0.05 -0.02 -0.03 0.02 -0.03 0.07 + 15 1 0.10 0.32 0.08 0.10 0.30 0.08 -0.17 -0.10 -0.17 + 16 1 -0.11 0.05 0.04 -0.13 0.00 0.04 0.21 0.41 0.00 + 17 1 -0.26 -0.27 -0.02 -0.20 -0.19 0.03 -0.13 -0.16 -0.19 + 16 17 18 + A A A + Frequencies -- 970.9614 1100.4448 1100.6447 + Red. masses -- 1.2022 1.3581 1.3580 + Frc consts -- 0.6678 0.9690 0.9692 + IR Inten -- 0.0000 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 2 6 0.06 -0.04 -0.02 0.04 0.08 -0.01 0.07 -0.04 -0.03 + 3 1 -0.19 0.10 -0.29 -0.09 -0.11 -0.17 -0.17 0.08 -0.28 + 4 1 0.04 0.01 0.38 -0.15 -0.08 -0.15 0.04 -0.01 0.33 + 5 1 -0.14 0.08 0.02 0.11 -0.07 0.35 -0.11 0.06 0.05 + 6 6 0.03 0.03 0.06 -0.05 -0.03 0.06 -0.05 -0.04 -0.06 + 7 1 0.17 -0.34 -0.03 0.20 -0.09 -0.04 -0.13 0.31 -0.00 + 8 1 -0.12 0.00 -0.12 -0.19 0.32 -0.08 0.08 0.07 0.10 + 9 1 -0.19 0.20 -0.14 0.16 -0.12 -0.09 0.21 -0.23 0.11 + 10 6 -0.04 -0.02 -0.05 0.03 -0.08 0.03 0.05 0.04 0.06 + 11 1 0.02 0.04 0.16 0.26 0.08 -0.26 -0.07 -0.07 -0.10 + 12 1 0.30 0.05 -0.16 -0.16 0.11 0.10 -0.28 -0.09 0.17 + 13 1 -0.12 -0.02 0.24 -0.20 0.07 0.06 0.19 0.02 -0.27 + 14 6 -0.05 0.03 0.01 -0.02 0.03 -0.08 -0.07 0.04 0.03 + 15 1 -0.06 -0.26 -0.05 0.15 0.10 0.13 -0.10 -0.31 -0.06 + 16 1 0.09 -0.09 -0.04 -0.19 -0.33 -0.02 0.11 -0.06 -0.05 + 17 1 0.21 0.21 0.02 0.09 0.13 0.16 0.23 0.24 0.00 + 19 20 21 + A A A + Frequencies -- 1288.9101 1288.9441 1289.2776 + Red. masses -- 2.6272 2.6291 2.6311 + Frc consts -- 2.5715 2.5735 2.5768 + IR Inten -- 5.8810 5.8851 5.8924 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.16 0.16 0.24 0.02 0.27 -0.19 0.29 -0.10 -0.12 + 2 6 -0.04 -0.06 -0.04 -0.01 -0.09 0.04 -0.10 0.03 0.04 + 3 1 -0.04 0.14 -0.04 0.09 0.19 0.18 0.15 -0.11 0.28 + 4 1 0.09 0.05 -0.05 0.21 0.11 0.21 0.05 0.07 -0.30 + 5 1 -0.11 0.07 -0.30 -0.09 0.04 -0.17 0.20 -0.11 -0.13 + 6 6 -0.05 -0.05 -0.08 -0.02 -0.06 0.06 -0.08 0.01 0.04 + 7 1 -0.08 0.31 -0.03 0.26 -0.10 -0.06 0.11 0.11 -0.04 + 8 1 0.16 0.10 0.18 -0.08 0.12 -0.02 -0.16 0.31 -0.05 + 9 1 0.17 -0.22 0.17 0.21 -0.16 -0.13 0.04 -0.01 -0.14 + 10 6 -0.05 -0.05 -0.08 0.01 -0.09 0.05 -0.07 0.04 0.01 + 11 1 0.16 0.13 0.16 0.16 0.04 -0.15 -0.20 -0.05 0.22 + 12 1 0.25 0.16 -0.16 -0.20 0.19 0.13 -0.04 -0.10 0.01 + 13 1 -0.14 -0.06 0.28 -0.28 0.11 0.04 0.01 -0.05 0.14 + 14 6 -0.03 -0.02 -0.07 0.01 -0.07 0.07 -0.09 0.04 0.04 + 15 1 0.08 -0.07 0.07 -0.20 -0.06 -0.18 -0.08 -0.34 -0.02 + 16 1 -0.18 -0.28 -0.01 0.07 0.17 0.03 0.21 -0.12 -0.09 + 17 1 -0.07 -0.04 0.13 -0.13 -0.19 -0.22 0.20 0.21 -0.08 + 22 23 24 + A A A + Frequencies -- 1427.1733 1427.3329 1427.4251 + Red. masses -- 1.2402 1.2406 1.2406 + Frc consts -- 1.4884 1.4892 1.4894 + IR Inten -- 5.0502 5.0328 5.0474 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 -0.01 -0.01 0.00 0.02 -0.01 0.01 0.01 0.02 + 2 6 -0.00 0.00 0.01 0.02 -0.01 0.04 -0.04 0.00 -0.11 + 3 1 -0.04 -0.01 -0.03 -0.14 0.05 -0.13 0.32 0.01 0.32 + 4 1 0.02 0.01 -0.06 0.01 -0.04 -0.18 0.07 0.15 0.42 + 5 1 0.03 -0.00 -0.06 -0.04 0.08 -0.17 0.07 -0.19 0.41 + 6 6 -0.05 0.06 -0.00 0.05 -0.08 0.01 -0.01 0.01 -0.01 + 7 1 0.18 -0.25 -0.11 -0.14 0.32 0.11 0.04 -0.04 -0.03 + 8 1 0.09 -0.28 0.13 -0.11 0.33 -0.13 0.05 -0.03 0.06 + 9 1 0.29 -0.16 0.03 -0.31 0.17 -0.09 0.05 -0.04 0.04 + 10 6 -0.09 -0.00 0.07 -0.03 -0.01 0.03 0.01 -0.00 -0.02 + 11 1 0.25 0.20 -0.33 0.11 0.08 -0.13 -0.01 -0.00 0.07 + 12 1 0.44 0.01 -0.13 0.17 0.05 -0.05 -0.05 0.01 0.01 + 13 1 0.27 -0.14 -0.34 0.08 -0.04 -0.16 -0.02 -0.00 0.06 + 14 6 -0.02 -0.01 0.00 -0.04 -0.08 -0.01 -0.05 -0.07 -0.02 + 15 1 0.02 0.05 0.05 0.06 0.31 0.15 0.10 0.27 0.18 + 16 1 0.07 0.05 -0.03 0.13 0.32 -0.06 0.13 0.30 -0.07 + 17 1 0.07 0.05 -0.01 0.29 0.18 0.06 0.26 0.18 0.11 + 25 26 27 + A A A + Frequencies -- 1466.0417 1512.3014 1512.3259 + Red. masses -- 1.2260 1.0488 1.0488 + Frc consts -- 1.5525 1.4133 1.4133 + IR Inten -- 0.0004 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 2 6 -0.03 0.00 -0.07 -0.02 -0.00 0.01 0.00 -0.04 -0.00 + 3 1 0.21 -0.01 0.20 -0.08 -0.00 -0.07 -0.02 0.44 0.02 + 4 1 0.03 0.09 0.27 0.14 0.11 0.00 0.16 0.06 -0.25 + 5 1 0.04 -0.12 0.26 0.15 -0.10 -0.02 -0.15 0.01 0.25 + 6 6 0.04 -0.06 0.01 0.03 0.02 -0.02 0.01 0.01 0.03 + 7 1 -0.13 0.23 0.09 -0.31 -0.28 0.10 -0.15 0.12 0.09 + 8 1 -0.08 0.25 -0.11 -0.12 0.13 -0.17 -0.19 -0.23 -0.23 + 9 1 -0.25 0.13 -0.05 0.07 -0.10 0.33 0.18 -0.04 -0.26 + 10 6 -0.05 -0.00 0.05 0.01 -0.03 0.01 0.00 0.01 0.00 + 11 1 0.15 0.12 -0.21 -0.11 -0.09 0.16 -0.01 -0.01 -0.10 + 12 1 0.27 0.01 -0.08 0.09 0.38 -0.00 0.01 -0.15 -0.01 + 13 1 0.16 -0.08 -0.22 -0.15 0.15 -0.31 0.00 -0.01 0.09 + 14 6 0.04 0.06 0.01 -0.02 0.01 0.00 -0.01 0.01 -0.03 + 15 1 -0.06 -0.24 -0.14 0.16 -0.03 0.21 0.20 -0.25 0.20 + 16 1 -0.11 -0.26 0.06 0.28 -0.10 -0.12 0.13 0.14 -0.07 + 17 1 -0.24 -0.15 -0.07 -0.12 -0.07 -0.11 -0.18 -0.08 0.26 + 28 29 30 + A A A + Frequencies -- 1512.3555 1520.7943 1520.8076 + Red. masses -- 1.0488 1.0420 1.0420 + Frc consts -- 1.4133 1.4199 1.4200 + IR Inten -- 0.0000 0.0000 0.0001 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 2 6 -0.03 -0.00 0.01 -0.02 0.02 0.01 -0.02 -0.02 0.01 + 3 1 -0.15 -0.01 -0.14 -0.08 -0.28 -0.10 -0.12 0.22 -0.09 + 4 1 0.28 0.22 0.00 0.06 0.09 0.16 0.28 0.19 -0.13 + 5 1 0.30 -0.20 -0.03 0.26 -0.12 -0.18 0.13 -0.13 0.11 + 6 6 -0.01 -0.01 -0.01 0.01 0.01 0.03 0.02 0.01 -0.01 + 7 1 0.11 -0.04 -0.06 -0.13 0.13 0.08 -0.27 -0.22 0.09 + 8 1 0.11 0.12 0.14 -0.16 -0.22 -0.20 -0.12 0.09 -0.16 + 9 1 -0.11 0.03 0.12 0.17 -0.04 -0.25 0.08 -0.09 0.24 + 10 6 0.02 0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.02 -0.02 + 11 1 -0.25 -0.22 -0.29 0.15 0.13 0.28 0.17 0.14 -0.04 + 12 1 0.20 -0.18 -0.06 -0.13 0.28 0.05 -0.14 -0.23 0.03 + 13 1 -0.24 0.19 -0.01 0.14 -0.08 -0.11 0.19 -0.18 0.25 + 14 6 0.02 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 0.02 + 15 1 -0.03 -0.16 -0.09 -0.07 -0.13 -0.13 -0.20 0.21 -0.21 + 16 1 -0.22 0.22 0.08 -0.25 0.21 0.10 -0.18 -0.10 0.08 + 17 1 -0.00 0.02 0.33 0.03 0.04 0.30 0.18 0.09 -0.18 + 31 32 33 + A A A + Frequencies -- 1546.5010 1546.6068 1546.7494 + Red. masses -- 1.0608 1.0608 1.0609 + Frc consts -- 1.4948 1.4950 1.4954 + IR Inten -- 7.7719 7.7769 7.7592 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.03 -0.04 -0.01 0.00 0.01 -0.05 -0.04 0.03 0.01 + 2 6 -0.01 -0.02 0.01 0.02 0.01 0.01 -0.02 0.02 0.01 + 3 1 -0.11 0.33 -0.07 0.07 -0.09 0.06 -0.13 -0.26 -0.15 + 4 1 0.26 0.15 -0.20 -0.16 -0.12 0.03 0.14 0.15 0.18 + 5 1 0.05 -0.10 0.20 -0.11 0.10 -0.07 0.33 -0.16 -0.18 + 6 6 -0.02 -0.01 -0.01 0.01 -0.00 -0.02 0.00 -0.02 0.01 + 7 1 0.34 0.07 -0.14 -0.06 -0.29 -0.01 0.10 0.12 -0.02 + 8 1 0.23 0.07 0.30 0.05 0.29 0.06 0.04 -0.04 0.05 + 9 1 -0.21 0.12 -0.02 -0.11 -0.03 0.40 -0.05 0.04 -0.12 + 10 6 -0.01 -0.02 -0.02 -0.02 0.00 -0.01 -0.00 0.02 -0.01 + 11 1 0.15 0.13 0.33 0.19 0.17 0.04 0.12 0.09 -0.11 + 12 1 -0.16 0.32 0.06 -0.15 -0.09 0.04 -0.12 -0.27 0.02 + 13 1 0.16 -0.09 -0.15 0.20 -0.17 0.14 0.13 -0.13 0.26 + 14 6 0.01 0.01 0.00 0.00 0.00 -0.03 -0.02 0.01 0.00 + 15 1 0.02 -0.04 0.01 0.13 -0.31 0.10 0.22 -0.00 0.28 + 16 1 0.02 -0.01 -0.00 0.00 0.27 -0.01 0.37 -0.12 -0.16 + 17 1 -0.04 -0.02 0.01 -0.15 -0.06 0.38 -0.18 -0.12 -0.16 + 34 35 36 + A A A + Frequencies -- 3031.7877 3031.7947 3031.8217 + Red. masses -- 1.0344 1.0344 1.0344 + Frc consts -- 5.6018 5.6019 5.6020 + IR Inten -- 37.0674 37.0229 37.0682 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 2 6 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.03 + 3 1 -0.14 -0.01 0.12 -0.22 -0.02 0.19 -0.28 -0.03 0.24 + 4 1 0.11 -0.15 0.02 0.17 -0.23 0.02 0.22 -0.29 0.03 + 5 1 0.10 0.16 0.04 0.15 0.24 0.06 0.19 0.30 0.07 + 6 6 0.01 -0.01 0.00 -0.02 0.03 -0.00 0.00 -0.00 0.00 + 7 1 -0.06 0.01 -0.16 0.17 -0.02 0.43 -0.02 0.00 -0.05 + 8 1 -0.13 -0.01 0.11 0.36 0.03 -0.30 -0.04 -0.00 0.03 + 9 1 0.09 0.14 0.03 -0.25 -0.38 -0.09 0.03 0.04 0.01 + 10 6 0.03 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 + 11 1 -0.29 0.40 -0.04 -0.01 0.01 0.00 0.02 -0.02 0.00 + 12 1 0.18 -0.02 0.46 -0.00 0.00 -0.00 -0.01 0.00 -0.03 + 13 1 -0.26 -0.41 -0.10 0.00 0.00 -0.00 0.01 0.02 0.01 + 14 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.01 + 15 1 -0.10 -0.01 0.09 -0.14 -0.01 0.12 0.34 0.03 -0.29 + 16 1 -0.05 0.01 -0.13 -0.07 0.01 -0.17 0.16 -0.02 0.41 + 17 1 0.08 -0.11 0.01 0.10 -0.14 0.02 -0.26 0.36 -0.04 + 37 38 39 + A A A + Frequencies -- 3043.6556 3097.8664 3097.8736 + Red. masses -- 1.0363 1.1033 1.1033 + Frc consts -- 5.6564 6.2383 6.2383 + IR Inten -- 0.0001 0.0011 0.0003 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 2 6 0.01 -0.00 0.02 -0.01 -0.05 0.00 0.04 0.01 -0.02 + 3 1 0.22 0.02 -0.19 0.07 -0.00 -0.06 -0.30 -0.03 0.27 + 4 1 -0.17 0.23 -0.03 -0.21 0.27 -0.04 -0.10 0.15 -0.02 + 5 1 -0.15 -0.24 -0.06 0.24 0.36 0.09 -0.11 -0.18 -0.05 + 6 6 -0.02 0.02 -0.00 0.00 0.01 0.04 -0.03 -0.02 0.03 + 7 1 0.11 -0.02 0.27 -0.13 0.02 -0.32 -0.07 0.00 -0.15 + 8 1 0.22 0.02 -0.19 0.18 0.01 -0.14 0.33 0.02 -0.28 + 9 1 -0.15 -0.24 -0.05 -0.06 -0.10 -0.01 0.14 0.23 0.06 + 10 6 0.02 0.00 -0.02 0.01 0.04 0.01 -0.03 0.03 -0.03 + 11 1 -0.17 0.23 -0.02 0.13 -0.17 0.02 0.26 -0.35 0.03 + 12 1 0.10 -0.01 0.27 -0.04 0.01 -0.10 0.13 -0.01 0.36 + 13 1 -0.15 -0.24 -0.05 -0.18 -0.27 -0.06 -0.04 -0.04 -0.02 + 14 6 -0.01 -0.02 -0.00 -0.00 0.01 -0.05 0.02 -0.02 0.02 + 15 1 0.22 0.02 -0.19 -0.25 -0.02 0.20 -0.02 -0.01 0.03 + 16 1 0.11 -0.01 0.27 0.17 -0.01 0.42 -0.08 0.00 -0.21 + 17 1 -0.17 0.23 -0.03 0.08 -0.11 0.00 -0.15 0.21 -0.02 + 40 41 42 + A A A + Frequencies -- 3097.8991 3098.5542 3098.5985 + Red. masses -- 1.1033 1.1019 1.1019 + Frc consts -- 6.2384 6.2334 6.2336 + IR Inten -- 0.0009 0.0003 0.0003 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 2 6 -0.03 0.02 0.01 0.02 0.04 -0.00 -0.04 0.02 0.02 + 3 1 0.21 0.02 -0.19 -0.12 -0.00 0.11 0.28 0.03 -0.25 + 4 1 0.17 -0.24 0.03 0.15 -0.19 0.02 0.19 -0.27 0.04 + 5 1 -0.02 -0.01 -0.00 -0.22 -0.34 -0.09 0.01 0.04 0.01 + 6 6 -0.03 -0.03 -0.03 -0.03 -0.02 0.04 0.03 0.02 0.03 + 7 1 0.12 -0.02 0.31 -0.09 0.01 -0.21 -0.12 0.02 -0.31 + 8 1 0.05 -0.00 -0.06 0.31 0.02 -0.26 -0.01 0.00 0.02 + 9 1 0.21 0.34 0.07 0.09 0.15 0.04 -0.18 -0.29 -0.06 + 10 6 0.02 0.03 0.03 0.01 -0.04 0.01 -0.03 -0.02 -0.03 + 11 1 0.06 -0.07 0.01 -0.24 0.32 -0.03 0.03 -0.05 -0.00 + 12 1 -0.10 0.02 -0.28 -0.06 -0.00 -0.16 0.13 -0.02 0.34 + 13 1 -0.21 -0.33 -0.07 0.13 0.19 0.05 0.16 0.26 0.05 + 14 6 0.04 -0.02 -0.01 -0.00 0.01 -0.04 0.04 -0.02 -0.01 + 15 1 -0.27 -0.03 0.23 -0.19 -0.02 0.15 -0.26 -0.03 0.23 + 16 1 -0.00 -0.00 -0.03 0.15 -0.01 0.37 -0.00 -0.00 -0.04 + 17 1 -0.22 0.32 -0.04 0.09 -0.13 0.00 -0.22 0.32 -0.04 + 43 44 45 + A A A + Frequencies -- 3106.0683 3106.0737 3106.1012 + Red. masses -- 1.1012 1.1012 1.1012 + Frc consts -- 6.2597 6.2597 6.2599 + IR Inten -- 96.5246 96.4753 96.4467 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 2 6 0.01 0.04 -0.00 -0.01 -0.04 0.00 0.05 -0.02 -0.02 + 3 1 -0.11 -0.00 0.10 0.06 -0.00 -0.06 -0.35 -0.04 0.31 + 4 1 0.13 -0.17 0.02 -0.15 0.19 -0.03 -0.22 0.30 -0.05 + 5 1 -0.19 -0.28 -0.07 0.19 0.28 0.08 -0.04 -0.08 -0.02 + 6 6 0.02 0.01 -0.04 -0.03 -0.03 -0.04 0.03 0.02 -0.02 + 7 1 0.11 -0.02 0.24 0.15 -0.03 0.38 0.04 -0.00 0.08 + 8 1 -0.28 -0.02 0.24 0.00 -0.00 -0.01 -0.25 -0.01 0.21 + 9 1 -0.06 -0.10 -0.03 0.22 0.36 0.07 -0.12 -0.19 -0.05 + 10 6 -0.02 0.04 -0.02 -0.03 -0.04 -0.03 0.01 -0.02 0.02 + 11 1 0.25 -0.33 0.03 -0.08 0.09 -0.02 -0.15 0.19 -0.01 + 12 1 0.10 -0.01 0.27 0.12 -0.02 0.34 -0.06 0.00 -0.17 + 13 1 -0.08 -0.11 -0.03 0.26 0.39 0.08 0.02 0.03 0.01 + 14 6 -0.01 0.02 -0.05 0.00 0.00 -0.03 0.05 -0.02 -0.02 + 15 1 -0.15 -0.01 0.11 -0.14 -0.01 0.11 -0.32 -0.04 0.27 + 16 1 0.16 -0.01 0.41 0.09 -0.00 0.20 0.01 -0.01 -0.01 + 17 1 0.15 -0.22 0.01 0.01 -0.02 -0.00 -0.24 0.35 -0.04 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 1 and mass 1.00783 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 6 and mass 12.00000 + Atom 11 has atomic number 1 and mass 1.00783 + Atom 12 has atomic number 1 and mass 1.00783 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 6 and mass 12.00000 + Atom 15 has atomic number 1 and mass 1.00783 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 1 and mass 1.00783 + Molecular mass: 72.09390 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 409.25833 409.26866 409.27244 + X 0.99996 0.00869 0.00195 + Y -0.00867 0.99994 -0.00667 + Z -0.00200 0.00665 0.99998 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.21164 0.21163 0.21163 + Rotational constants (GHZ): 4.40978 4.40967 4.40963 + Zero-point vibrational energy 420897.0 (Joules/Mol) + 100.59679 (Kcal/Mol) + Warning -- explicit consideration of 9 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 297.85 397.78 398.08 398.98 472.17 + (Kelvin) 472.47 597.40 597.59 597.90 1052.68 + 1343.31 1343.39 1343.87 1396.67 1396.87 + 1397.00 1583.29 1583.58 1854.45 1854.50 + 1854.98 2053.38 2053.61 2053.75 2109.31 + 2175.86 2175.90 2175.94 2188.08 2188.10 + 2225.07 2225.22 2225.43 4362.07 4362.08 + 4362.12 4379.14 4457.14 4457.15 4457.19 + 4458.13 4458.19 4468.94 4468.95 4468.99 + + Zero-point correction= 0.160311 (Hartree/Particle) + Thermal correction to Energy= 0.167212 + Thermal correction to Enthalpy= 0.168156 + Thermal correction to Gibbs Free Energy= 0.131204 + Sum of electronic and zero-point Energies= -197.612669 + Sum of electronic and thermal Energies= -197.605768 + Sum of electronic and thermal Enthalpies= -197.604824 + Sum of electronic and thermal Free Energies= -197.641776 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 104.927 25.796 77.772 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 38.743 + Rotational 0.889 2.981 25.731 + Vibrational 103.150 19.834 13.298 + Vibration 1 0.641 1.830 2.070 + Vibration 2 0.678 1.717 1.555 + Vibration 3 0.678 1.717 1.554 + Vibration 4 0.678 1.715 1.550 + Vibration 5 0.711 1.619 1.269 + Vibration 6 0.712 1.619 1.268 + Vibration 7 0.779 1.437 0.908 + Vibration 8 0.779 1.437 0.908 + Vibration 9 0.779 1.436 0.907 + Q Log10(Q) Ln(Q) + Total Bot 0.447025D-60 -60.349669 -138.960247 + Total V=0 0.244508D+14 13.388292 30.827682 + Vib (Bot) 0.198233D-72 -72.702825 -167.404441 + Vib (Bot) 1 0.960571D+00 -0.017470 -0.040227 + Vib (Bot) 2 0.696709D+00 -0.156949 -0.361388 + Vib (Bot) 3 0.696096D+00 -0.157331 -0.362268 + Vib (Bot) 4 0.694307D+00 -0.158449 -0.364841 + Vib (Bot) 5 0.569990D+00 -0.244133 -0.562136 + Vib (Bot) 6 0.569553D+00 -0.244466 -0.562903 + Vib (Bot) 7 0.424434D+00 -0.372190 -0.856999 + Vib (Bot) 8 0.424257D+00 -0.372371 -0.857417 + Vib (Bot) 9 0.423961D+00 -0.372674 -0.858114 + Vib (V=0) 0.108427D+02 1.035136 2.383488 + Vib (V=0) 1 0.158291D+01 0.199457 0.459266 + Vib (V=0) 2 0.135756D+01 0.132758 0.305686 + Vib (V=0) 3 0.135706D+01 0.132599 0.305320 + Vib (V=0) 4 0.135561D+01 0.132134 0.304249 + Vib (V=0) 5 0.125821D+01 0.099755 0.229693 + Vib (V=0) 6 0.125789D+01 0.099641 0.229432 + Vib (V=0) 7 0.115585D+01 0.062903 0.144839 + Vib (V=0) 8 0.115574D+01 0.062860 0.144740 + Vib (V=0) 9 0.115555D+01 0.062788 0.144574 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.240603D+08 7.381302 16.996075 + Rotational 0.937249D+05 4.971855 11.448119 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000013584 0.000013916 0.000038955 + 2 6 -0.000012283 0.000002088 -0.000001043 + 3 1 0.000016807 0.000012794 -0.000025355 + 4 1 0.000009170 -0.000026432 -0.000003659 + 5 1 0.000013361 0.000013200 0.000026871 + 6 6 0.000002524 -0.000013977 -0.000005294 + 7 1 -0.000037369 0.000006919 -0.000000136 + 8 1 0.000011931 0.000019923 -0.000023949 + 9 1 0.000006952 0.000017491 0.000023685 + 10 6 -0.000002248 0.000002952 -0.000010668 + 11 1 0.000009138 -0.000033492 0.000003440 + 12 1 -0.000029342 0.000000279 0.000001797 + 13 1 0.000012475 0.000010416 0.000026967 + 14 6 0.000008438 0.000001780 0.000001559 + 15 1 0.000006669 0.000011250 -0.000035339 + 16 1 -0.000034394 -0.000002459 -0.000009548 + 17 1 0.000004586 -0.000036650 -0.000008284 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000038955 RMS 0.000017781 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000059334 RMS 0.000015788 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00202 0.00348 0.00349 0.00351 0.04454 + Eigenvalues --- 0.04459 0.04461 0.04690 0.04690 0.04691 + Eigenvalues --- 0.04806 0.04807 0.04865 0.04866 0.04866 + Eigenvalues --- 0.11266 0.11282 0.12360 0.12362 0.12365 + Eigenvalues --- 0.13187 0.14198 0.14201 0.14204 0.15509 + Eigenvalues --- 0.15514 0.15516 0.18236 0.18238 0.27301 + Eigenvalues --- 0.27306 0.27319 0.31245 0.33250 0.33251 + Eigenvalues --- 0.33251 0.33478 0.33479 0.33593 0.33593 + Eigenvalues --- 0.33594 0.34301 0.34301 0.34302 0.34570 + Angle between quadratic step and forces= 71.77 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00020194 RMS(Int)= 0.00000002 + Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.91089 -0.00003 0.00000 -0.00007 -0.00007 2.91082 + R2 2.91090 -0.00003 0.00000 -0.00009 -0.00009 2.91081 + R3 2.91093 -0.00003 0.00000 -0.00008 -0.00008 2.91085 + R4 2.91097 -0.00006 0.00000 -0.00020 -0.00020 2.91077 + R5 2.07337 -0.00003 0.00000 -0.00009 -0.00009 2.07328 + R6 2.07336 -0.00003 0.00000 -0.00008 -0.00008 2.07328 + R7 2.07337 -0.00003 0.00000 -0.00009 -0.00009 2.07328 + R8 2.07338 -0.00004 0.00000 -0.00011 -0.00011 2.07327 + R9 2.07337 -0.00003 0.00000 -0.00009 -0.00009 2.07327 + R10 2.07336 -0.00003 0.00000 -0.00009 -0.00009 2.07327 + R11 2.07338 -0.00003 0.00000 -0.00010 -0.00010 2.07328 + R12 2.07337 -0.00003 0.00000 -0.00008 -0.00008 2.07328 + R13 2.07337 -0.00003 0.00000 -0.00009 -0.00009 2.07328 + R14 2.07337 -0.00004 0.00000 -0.00010 -0.00010 2.07327 + R15 2.07337 -0.00003 0.00000 -0.00010 -0.00010 2.07327 + R16 2.07337 -0.00004 0.00000 -0.00011 -0.00011 2.07327 + A1 1.91066 -0.00000 0.00000 -0.00004 -0.00004 1.91062 + A2 1.91061 0.00000 0.00000 -0.00002 -0.00002 1.91059 + A3 1.91062 0.00000 0.00000 0.00005 0.00005 1.91066 + A4 1.91068 -0.00000 0.00000 -0.00005 -0.00005 1.91062 + A5 1.91060 0.00000 0.00000 0.00005 0.00005 1.91065 + A6 1.91063 -0.00000 0.00000 0.00001 0.00001 1.91064 + A7 1.94020 -0.00001 0.00000 -0.00004 -0.00004 1.94016 + A8 1.94011 0.00000 0.00000 0.00004 0.00004 1.94015 + A9 1.94017 -0.00000 0.00000 -0.00003 -0.00003 1.94014 + A10 1.88019 0.00000 0.00000 0.00004 0.00004 1.88023 + A11 1.88021 0.00000 0.00000 -0.00001 -0.00001 1.88020 + A12 1.88021 -0.00000 0.00000 -0.00000 -0.00000 1.88021 + A13 1.94021 -0.00001 0.00000 -0.00005 -0.00005 1.94016 + A14 1.94015 -0.00000 0.00000 -0.00000 -0.00000 1.94014 + A15 1.94017 -0.00000 0.00000 -0.00002 -0.00002 1.94015 + A16 1.88021 0.00000 0.00000 0.00001 0.00001 1.88021 + A17 1.88017 0.00001 0.00000 0.00003 0.00003 1.88020 + A18 1.88019 0.00000 0.00000 0.00004 0.00004 1.88023 + A19 1.94016 -0.00000 0.00000 -0.00002 -0.00002 1.94014 + A20 1.94017 -0.00000 0.00000 -0.00001 -0.00001 1.94016 + A21 1.94018 -0.00000 0.00000 0.00001 0.00001 1.94019 + A22 1.88020 0.00000 0.00000 -0.00000 -0.00000 1.88020 + A23 1.88018 0.00000 0.00000 0.00004 0.00004 1.88022 + A24 1.88020 0.00000 0.00000 -0.00001 -0.00001 1.88019 + A25 1.94015 -0.00001 0.00000 -0.00006 -0.00006 1.94009 + A26 1.94017 -0.00001 0.00000 -0.00003 -0.00003 1.94014 + A27 1.94022 -0.00001 0.00000 -0.00007 -0.00007 1.94015 + A28 1.88017 0.00001 0.00000 0.00007 0.00007 1.88024 + A29 1.88020 0.00001 0.00000 0.00003 0.00003 1.88023 + A30 1.88018 0.00001 0.00000 0.00006 0.00006 1.88024 + D1 1.04705 0.00000 0.00000 0.00019 0.00019 1.04724 + D2 3.14142 0.00000 0.00000 0.00024 0.00024 -3.14152 + D3 -1.04739 0.00000 0.00000 0.00025 0.00025 -1.04714 + D4 3.14150 -0.00000 0.00000 0.00009 0.00009 3.14159 + D5 -1.04732 0.00000 0.00000 0.00014 0.00014 -1.04717 + D6 1.04706 0.00000 0.00000 0.00015 0.00015 1.04721 + D7 -1.04731 -0.00000 0.00000 0.00012 0.00012 -1.04719 + D8 1.04706 0.00000 0.00000 0.00017 0.00017 1.04723 + D9 3.14143 0.00000 0.00000 0.00017 0.00017 -3.14158 + D10 -3.14111 -0.00000 0.00000 -0.00029 -0.00029 -3.14139 + D11 -1.04669 -0.00000 0.00000 -0.00031 -0.00031 -1.04700 + D12 1.04769 -0.00000 0.00000 -0.00028 -0.00028 1.04741 + D13 1.04767 -0.00000 0.00000 -0.00021 -0.00021 1.04746 + D14 -3.14110 -0.00000 0.00000 -0.00023 -0.00023 -3.14133 + D15 -1.04672 0.00000 0.00000 -0.00020 -0.00020 -1.04692 + D16 -1.04673 0.00000 0.00000 -0.00022 -0.00022 -1.04695 + D17 1.04769 -0.00000 0.00000 -0.00025 -0.00025 1.04744 + D18 -3.14112 0.00000 0.00000 -0.00021 -0.00021 -3.14133 + D19 1.04742 0.00000 0.00000 -0.00030 -0.00030 1.04712 + D20 -3.14136 0.00000 0.00000 -0.00033 -0.00033 3.14150 + D21 -1.04696 -0.00000 0.00000 -0.00034 -0.00034 -1.04730 + D22 -3.14133 -0.00000 0.00000 -0.00039 -0.00039 3.14147 + D23 -1.04692 -0.00000 0.00000 -0.00041 -0.00041 -1.04734 + D24 1.04748 -0.00000 0.00000 -0.00043 -0.00043 1.04706 + D25 -1.04694 -0.00000 0.00000 -0.00035 -0.00035 -1.04729 + D26 1.04746 -0.00000 0.00000 -0.00038 -0.00038 1.04708 + D27 -3.14132 -0.00000 0.00000 -0.00039 -0.00039 3.14148 + D28 1.04710 -0.00000 0.00000 0.00019 0.00019 1.04728 + D29 3.14145 0.00000 0.00000 0.00022 0.00022 -3.14152 + D30 -1.04733 0.00000 0.00000 0.00023 0.00023 -1.04710 + D31 -1.04730 -0.00000 0.00000 0.00017 0.00017 -1.04713 + D32 1.04705 0.00000 0.00000 0.00021 0.00021 1.04725 + D33 3.14146 0.00000 0.00000 0.00022 0.00022 -3.14151 + D34 3.14145 0.00000 0.00000 0.00020 0.00020 -3.14153 + D35 -1.04738 0.00000 0.00000 0.00023 0.00023 -1.04715 + D36 1.04703 0.00000 0.00000 0.00025 0.00025 1.04727 + Item Value Threshold Converged? + Maximum Force 0.000059 0.000450 YES + RMS Force 0.000016 0.000300 YES + Maximum Displacement 0.000659 0.001800 YES + RMS Displacement 0.000202 0.001200 YES + Predicted change in Energy=-3.661898D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.5404 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.5404 -DE/DX = 0.0 ! + ! R3 R(1,10) 1.5404 -DE/DX = 0.0 ! + ! R4 R(1,14) 1.5404 -DE/DX = -0.0001 ! + ! R5 R(2,3) 1.0972 -DE/DX = 0.0 ! + ! R6 R(2,4) 1.0972 -DE/DX = 0.0 ! + ! R7 R(2,5) 1.0972 -DE/DX = 0.0 ! + ! R8 R(6,7) 1.0972 -DE/DX = 0.0 ! + ! R9 R(6,8) 1.0972 -DE/DX = 0.0 ! + ! R10 R(6,9) 1.0972 -DE/DX = 0.0 ! + ! R11 R(10,11) 1.0972 -DE/DX = 0.0 ! + ! R12 R(10,12) 1.0972 -DE/DX = 0.0 ! + ! R13 R(10,13) 1.0972 -DE/DX = 0.0 ! + ! R14 R(14,15) 1.0972 -DE/DX = 0.0 ! + ! R15 R(14,16) 1.0972 -DE/DX = 0.0 ! + ! R16 R(14,17) 1.0972 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 109.4727 -DE/DX = 0.0 ! + ! A2 A(2,1,10) 109.4699 -DE/DX = 0.0 ! + ! A3 A(2,1,14) 109.4704 -DE/DX = 0.0 ! + ! A4 A(6,1,10) 109.4737 -DE/DX = 0.0 ! + ! A5 A(6,1,14) 109.4694 -DE/DX = 0.0 ! + ! A6 A(10,1,14) 109.4713 -DE/DX = 0.0 ! + ! A7 A(1,2,3) 111.1654 -DE/DX = 0.0 ! + ! A8 A(1,2,4) 111.1599 -DE/DX = 0.0 ! + ! A9 A(1,2,5) 111.1638 -DE/DX = 0.0 ! + ! A10 A(3,2,4) 107.7269 -DE/DX = 0.0 ! + ! A11 A(3,2,5) 107.728 -DE/DX = 0.0 ! + ! A12 A(4,2,5) 107.7282 -DE/DX = 0.0 ! + ! A13 A(1,6,7) 111.1656 -DE/DX = 0.0 ! + ! A14 A(1,6,8) 111.1622 -DE/DX = 0.0 ! + ! A15 A(1,6,9) 111.1634 -DE/DX = 0.0 ! + ! A16 A(7,6,8) 107.7279 -DE/DX = 0.0 ! + ! A17 A(7,6,9) 107.7259 -DE/DX = 0.0 ! + ! A18 A(8,6,9) 107.7271 -DE/DX = 0.0 ! + ! A19 A(1,10,11) 111.1628 -DE/DX = 0.0 ! + ! A20 A(1,10,12) 111.1637 -DE/DX = 0.0 ! + ! A21 A(1,10,13) 111.164 -DE/DX = 0.0 ! + ! A22 A(11,10,12) 107.7278 -DE/DX = 0.0 ! + ! A23 A(11,10,13) 107.7266 -DE/DX = 0.0 ! + ! A24 A(12,10,13) 107.7273 -DE/DX = 0.0 ! + ! A25 A(1,14,15) 111.1625 -DE/DX = 0.0 ! + ! A26 A(1,14,16) 111.1636 -DE/DX = 0.0 ! + ! A27 A(1,14,17) 111.1666 -DE/DX = 0.0 ! + ! A28 A(15,14,16) 107.7257 -DE/DX = 0.0 ! + ! A29 A(15,14,17) 107.7275 -DE/DX = 0.0 ! + ! A30 A(16,14,17) 107.7261 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 59.9915 -DE/DX = 0.0 ! + ! D2 D(6,1,2,4) -180.01 -DE/DX = 0.0 ! + ! D3 D(6,1,2,5) -60.0109 -DE/DX = 0.0 ! + ! D4 D(10,1,2,3) 179.9946 -DE/DX = 0.0 ! + ! D5 D(10,1,2,4) -60.0068 -DE/DX = 0.0 ! + ! D6 D(10,1,2,5) 59.9922 -DE/DX = 0.0 ! + ! D7 D(14,1,2,3) -60.0067 -DE/DX = 0.0 ! + ! D8 D(14,1,2,4) 59.9919 -DE/DX = 0.0 ! + ! D9 D(14,1,2,5) -180.0091 -DE/DX = 0.0 ! + ! D10 D(2,1,6,7) -179.9721 -DE/DX = 0.0 ! + ! D11 D(2,1,6,8) -59.9707 -DE/DX = 0.0 ! + ! D12 D(2,1,6,9) 60.0282 -DE/DX = 0.0 ! + ! D13 D(10,1,6,7) 60.0271 -DE/DX = 0.0 ! + ! D14 D(10,1,6,8) -179.9715 -DE/DX = 0.0 ! + ! D15 D(10,1,6,9) -59.9726 -DE/DX = 0.0 ! + ! D16 D(14,1,6,7) -59.9733 -DE/DX = 0.0 ! + ! D17 D(14,1,6,8) 60.0281 -DE/DX = 0.0 ! + ! D18 D(14,1,6,9) -179.9731 -DE/DX = 0.0 ! + ! D19 D(2,1,10,11) 60.0128 -DE/DX = 0.0 ! + ! D20 D(2,1,10,12) 180.0132 -DE/DX = 0.0 ! + ! D21 D(2,1,10,13) -59.9863 -DE/DX = 0.0 ! + ! D22 D(6,1,10,11) 180.0153 -DE/DX = 0.0 ! + ! D23 D(6,1,10,12) -59.9843 -DE/DX = 0.0 ! + ! D24 D(6,1,10,13) 60.0163 -DE/DX = 0.0 ! + ! D25 D(14,1,10,11) -59.9854 -DE/DX = 0.0 ! + ! D26 D(14,1,10,12) 60.015 -DE/DX = 0.0 ! + ! D27 D(14,1,10,13) 180.0156 -DE/DX = 0.0 ! + ! D28 D(2,1,14,15) 59.9942 -DE/DX = 0.0 ! + ! D29 D(2,1,14,16) -180.0084 -DE/DX = 0.0 ! + ! D30 D(2,1,14,17) -60.0075 -DE/DX = 0.0 ! + ! D31 D(6,1,14,15) -60.006 -DE/DX = 0.0 ! + ! D32 D(6,1,14,16) 59.9915 -DE/DX = 0.0 ! + ! D33 D(6,1,14,17) -180.0077 -DE/DX = 0.0 ! + ! D34 D(10,1,14,15) -180.0079 -DE/DX = 0.0 ! + ! D35 D(10,1,14,16) -60.0104 -DE/DX = 0.0 ! + ! D36 D(10,1,14,17) 59.9904 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.104272D-04 0.265032D-04 0.884051D-04 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z -0.104272D-04 -0.265032D-04 -0.884051D-04 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.540786D+02 0.801362D+01 0.891636D+01 + aniso 0.101742D-02 0.150766D-03 0.167750D-03 + xx 0.540783D+02 0.801357D+01 0.891630D+01 + yx 0.805527D-04 0.119367D-04 0.132813D-04 + yy 0.540785D+02 0.801360D+01 0.891634D+01 + zx 0.332830D-03 0.493204D-04 0.548763D-04 + zy 0.235676D-03 0.349237D-04 0.388578D-04 + zz 0.540791D+02 0.801369D+01 0.891644D+01 + + ---------------------------------------------------------------------- + + Dipole orientation: + 6 -0.07354894 -1.24545823 -0.26771354 + 6 -2.80328930 -1.35920782 0.73671226 + 1 -4.04522304 -0.08226719 -0.32436437 + 1 -3.58088224 -3.27446008 0.57552807 + 1 -2.88961337 -0.80876934 2.73381841 + 6 0.94377608 1.46946012 -0.00766174 + 1 2.88934745 1.61039872 -0.71036876 + 1 -0.21514346 2.80943866 -1.08479523 + 1 0.94191491 2.08303370 1.97283472 + 6 1.60273429 -3.06140474 1.27044520 + 1 0.92361268 -5.01470048 1.12106552 + 1 3.56342485 -3.02148717 0.59743527 + 1 1.61430387 -2.54896846 3.27946338 + 6 -0.03746129 -2.03078656 -3.07052082 + 1 -1.21785867 -0.76906657 -4.21664818 + 1 1.88648615 -1.96790872 -3.84081002 + 1 -0.75312570 -3.96113416 -3.31641450 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 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0000914,0.00003349,-0.00000344,0.00002934,-0.00000028,-0.00000180,-0.0 + 0001248,-0.00001042,-0.00002697,-0.00000844,-0.00000178,-0.00000156,-0 + .00000667,-0.00001125,0.00003534,0.00003439,0.00000246,0.00000955,-0.0 + 0000459,0.00003665,0.00000828\\\@ + + + ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE + OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST + READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE + THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION + AND DESPOILATION THAT FOLLOWS. + -- E. R. HARRISON IN "COSMOLOGY" (1980) + Job cpu time: 0 days 0 hours 7 minutes 41.4 seconds. + Elapsed time: 0 days 0 hours 0 minutes 20.0 seconds. + File lengths (MBytes): RWF= 656 Int= 0 D2E= 0 Chk= 16 Scr= 16 + Normal termination of Gaussian 16 at Mon Jun 3 14:28:30 2019. diff --git a/goodvibes/examples/pes/Cis_complete_pathway.yaml b/goodvibes/examples/pes/Cis_complete_pathway.yaml new file mode 100755 index 0000000..0e7a081 --- /dev/null +++ b/goodvibes/examples/pes/Cis_complete_pathway.yaml @@ -0,0 +1,15 @@ +--- # PES +# Double S addition + Reaction: [Int-I+TolS+TolSH, Int-II+TolSH, Int-III] + +--- # SPECIES + Int-I : Int-I_* + TolS : TolS + TolSH : TolSH + Int-II : Int-II_* + Int-III : Int-III_* + +--- # FORMAT + zero: Int-I+TolS+TolSH + dec : 1 + units: kcal/mol \ No newline at end of file diff --git a/goodvibes/examples/pes/Int-III_Oax_cis_a.log b/goodvibes/examples/pes/Int-III_Oax_cis_a.log new file mode 100755 index 0000000..b217a0b --- /dev/null +++ b/goodvibes/examples/pes/Int-III_Oax_cis_a.log @@ -0,0 +1,70951 @@ +Job Start Time: Sat Mar 16 01:03:13 MDT 2019 +SLURM Job ID: 1984283 +SLURM Job Name: Int-III_StoI_likeref_S-1_d_2 + Entering Gaussian System, Link 0=/projects/rpaton@colostate.edu/g16/g16 + Initial command: + /projects/rpaton@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/jvalegre@colostate.edu/1984283/Gau-25798.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/1984283/" + Entering Link 1 = /projects/rpaton@colostate.edu/g16/l1.exe PID= 25799. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 16-Mar-2019 + ****************************************** + %chk=Aro_anti_DATS_NH_TS_opt.chk + %mem=98GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ---------------------------------------------------------------------- + # opt=(calcfc,maxcycles=200,maxstep=5) freq=noraman wb97xd/gen scrf=(s + olvent=n,n-dimethylacetamide,smd) geom=connectivity + ---------------------------------------------------------------------- + 1/6=200,8=5,10=4,18=20,19=15,26=3,38=1,57=2/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,25=1,30=1,70=32201,71=2,72=147,74=-58,140=1/1,2,3; + 4//1; + 5/5=2,38=5,53=147/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1,13=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/10=1,18=20,25=1/1,2,3,16; + 1/6=200,8=5,10=4,18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=147,74=-58,82=7/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=147/2; + 7//1,2,3,16; + 1/6=200,8=5,18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ------------------- + Title Card Required + ------------------- + Symbolic Z-matrix: + Charge = -1 Multiplicity = 1 + C -0.98656 -1.92799 2.79616 + C -1.40719 -3.10928 2.19611 + C -0.97368 -3.43031 0.91821 + C -0.13015 -2.59133 0.18002 + C 0.24654 -1.40719 0.80591 + C -0.14729 -1.07094 2.09816 + H -1.30374 -1.66919 3.80003 + H -2.067 -3.78601 2.72814 + H -1.27712 -4.35899 0.45036 + H 0.18944 -0.14848 2.55636 + I 1.50201 0.04846 -0.12371 + C 0.2929 -3.06171 -1.23764 + O 0.74497 -2.19444 -2.00579 + O 0.11873 -4.27652 -1.4605 + C -0.00585 1.54503 0.05826 + C -1.24727 1.51377 -0.43623 + C -2.23494 2.5451 -0.02061 + C -3.04893 3.19038 -0.95577 + C -2.36764 2.86284 1.33297 + C -3.96085 4.15265 -0.54392 + H -2.96267 2.94161 -2.00769 + C -3.2858 3.82304 1.74322 + H -1.76296 2.34026 2.06638 + C -4.08265 4.47118 0.8063 + H -4.58078 4.65406 -1.27908 + H -3.38486 4.05594 2.7978 + H -4.80206 5.21701 1.12636 + C -4.46863 -0.10767 -1.83315 + C -3.35861 -0.15884 -0.99452 + C -3.50116 -0.61341 0.31426 + C -4.75144 -0.99522 0.78189 + C -5.87582 -0.95413 -0.04541 + C -5.71112 -0.5131 -1.35965 + H -4.36783 0.25059 -2.85197 + H -2.63789 -0.66722 0.96804 + H -4.85086 -1.34268 1.80575 + H -6.56989 -0.47481 -2.02289 + S -1.75145 0.29439 -1.62488 + H 0.33359 2.37153 0.67122 + C -7.23286 -1.34971 0.46911 + H -7.8098 -0.46291 0.75225 + H -7.80534 -1.88269 -0.29408 + H -7.15177 -1.98866 1.35116 + S 3.79734 -1.93739 0.42546 + C 4.84665 -0.52709 0.21784 + C 5.25217 0.26064 1.30571 + C 5.27566 -0.11549 -1.05541 + C 6.05058 1.3874 1.12988 + H 4.93858 -0.01839 2.30675 + C 6.07213 1.01112 -1.22473 + H 4.98117 -0.69562 -1.92444 + C 6.47646 1.78822 -0.13665 + H 6.3462 1.9671 2.00042 + H 6.3853 1.29221 -2.22704 + C 7.31678 3.02278 -0.33274 + H 8.12073 2.8466 -1.053 + H 6.71329 3.85276 -0.71637 + H 7.76756 3.34884 0.60775 + + Add virtual bond connecting atoms S44 and I11 Dist= 5.83D+00. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3901 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.3878 calculate D2E/DX2 analytically ! + ! R3 R(1,7) 1.0841 calculate D2E/DX2 analytically ! + ! R4 R(2,3) 1.3871 calculate D2E/DX2 analytically ! + ! R5 R(2,8) 1.0846 calculate D2E/DX2 analytically ! + ! R6 R(3,4) 1.4001 calculate D2E/DX2 analytically ! + ! R7 R(3,9) 1.0832 calculate D2E/DX2 analytically ! + ! R8 R(4,5) 1.3913 calculate D2E/DX2 analytically ! + ! R9 R(4,12) 1.5524 calculate D2E/DX2 analytically ! + ! R10 R(5,6) 1.3921 calculate D2E/DX2 analytically ! + ! R11 R(5,11) 2.1353 calculate D2E/DX2 analytically ! + ! R12 R(6,10) 1.0836 calculate D2E/DX2 analytically ! + ! R13 R(11,15) 2.1322 calculate D2E/DX2 analytically ! + ! R14 R(11,44) 3.0844 calculate D2E/DX2 analytically ! + ! R15 R(12,13) 1.2436 calculate D2E/DX2 analytically ! + ! R16 R(12,14) 1.2473 calculate D2E/DX2 analytically ! + ! R17 R(15,16) 1.3366 calculate D2E/DX2 analytically ! + ! R18 R(15,39) 1.0835 calculate D2E/DX2 analytically ! + ! R19 R(16,17) 1.4872 calculate D2E/DX2 analytically ! + ! R20 R(16,38) 1.7759 calculate D2E/DX2 analytically ! + ! R21 R(17,18) 1.3977 calculate D2E/DX2 analytically ! + ! R22 R(17,19) 1.3967 calculate D2E/DX2 analytically ! + ! R23 R(18,20) 1.3882 calculate D2E/DX2 analytically ! + ! R24 R(18,21) 1.0844 calculate D2E/DX2 analytically ! + ! R25 R(19,22) 1.3904 calculate D2E/DX2 analytically ! + ! R26 R(19,23) 1.0847 calculate D2E/DX2 analytically ! + ! R27 R(20,24) 1.3926 calculate D2E/DX2 analytically ! + ! R28 R(20,25) 1.0845 calculate D2E/DX2 analytically ! + ! R29 R(22,24) 1.3903 calculate D2E/DX2 analytically ! + ! R30 R(22,26) 1.0845 calculate D2E/DX2 analytically ! + ! R31 R(24,27) 1.0845 calculate D2E/DX2 analytically ! + ! R32 R(28,29) 1.3921 calculate D2E/DX2 analytically ! + ! R33 R(28,33) 1.3901 calculate D2E/DX2 analytically ! + ! R34 R(28,34) 1.0847 calculate D2E/DX2 analytically ! + ! R35 R(29,30) 1.3928 calculate D2E/DX2 analytically ! + ! R36 R(29,38) 1.7849 calculate D2E/DX2 analytically ! + ! R37 R(30,31) 1.3884 calculate D2E/DX2 analytically ! + ! R38 R(30,35) 1.0842 calculate D2E/DX2 analytically ! + ! R39 R(31,32) 1.3966 calculate D2E/DX2 analytically ! + ! R40 R(31,36) 1.0858 calculate D2E/DX2 analytically ! + ! R41 R(32,33) 1.396 calculate D2E/DX2 analytically ! + ! R42 R(32,40) 1.5043 calculate D2E/DX2 analytically ! + ! R43 R(33,37) 1.0857 calculate D2E/DX2 analytically ! + ! R44 R(40,41) 1.0952 calculate D2E/DX2 analytically ! + ! R45 R(40,42) 1.0928 calculate D2E/DX2 analytically ! + ! R46 R(40,43) 1.0922 calculate D2E/DX2 analytically ! + ! R47 R(44,45) 1.7701 calculate D2E/DX2 analytically ! + ! R48 R(45,46) 1.403 calculate D2E/DX2 analytically ! + ! R49 R(45,47) 1.4052 calculate D2E/DX2 analytically ! + ! R50 R(46,48) 1.3921 calculate D2E/DX2 analytically ! + ! R51 R(46,49) 1.0855 calculate D2E/DX2 analytically ! + ! R52 R(47,50) 1.3901 calculate D2E/DX2 analytically ! + ! R53 R(47,51) 1.0856 calculate D2E/DX2 analytically ! + ! R54 R(48,52) 1.395 calculate D2E/DX2 analytically ! + ! R55 R(48,53) 1.0869 calculate D2E/DX2 analytically ! + ! R56 R(50,52) 1.3969 calculate D2E/DX2 analytically ! + ! R57 R(50,54) 1.0871 calculate D2E/DX2 analytically ! + ! R58 R(52,55) 1.5062 calculate D2E/DX2 analytically ! + ! R59 R(55,56) 1.0937 calculate D2E/DX2 analytically ! + ! R60 R(55,57) 1.0955 calculate D2E/DX2 analytically ! + ! R61 R(55,58) 1.0927 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 119.3842 calculate D2E/DX2 analytically ! + ! A2 A(2,1,7) 120.9324 calculate D2E/DX2 analytically ! + ! A3 A(6,1,7) 119.6834 calculate D2E/DX2 analytically ! + ! A4 A(1,2,3) 119.9853 calculate D2E/DX2 analytically ! + ! A5 A(1,2,8) 120.1688 calculate D2E/DX2 analytically ! + ! A6 A(3,2,8) 119.8436 calculate D2E/DX2 analytically ! + ! A7 A(2,3,4) 122.3664 calculate D2E/DX2 analytically ! + ! A8 A(2,3,9) 120.582 calculate D2E/DX2 analytically ! + ! A9 A(4,3,9) 117.0506 calculate D2E/DX2 analytically ! + ! A10 A(3,4,5) 115.844 calculate D2E/DX2 analytically ! + ! A11 A(3,4,12) 117.6509 calculate D2E/DX2 analytically ! + ! A12 A(5,4,12) 126.505 calculate D2E/DX2 analytically ! + ! A13 A(4,5,6) 123.1299 calculate D2E/DX2 analytically ! + ! A14 A(4,5,11) 122.9249 calculate D2E/DX2 analytically ! + ! A15 A(6,5,11) 113.9413 calculate D2E/DX2 analytically ! + ! A16 A(1,6,5) 119.2593 calculate D2E/DX2 analytically ! + ! A17 A(1,6,10) 120.0625 calculate D2E/DX2 analytically ! + ! A18 A(5,6,10) 120.677 calculate D2E/DX2 analytically ! + ! A19 A(5,11,15) 91.4631 calculate D2E/DX2 analytically ! + ! A20 A(5,11,44) 85.4759 calculate D2E/DX2 analytically ! + ! A21 A(15,11,44) 164.3537 calculate D2E/DX2 analytically ! + ! A22 A(4,12,13) 116.8603 calculate D2E/DX2 analytically ! + ! A23 A(4,12,14) 114.8478 calculate D2E/DX2 analytically ! + ! A24 A(13,12,14) 128.288 calculate D2E/DX2 analytically ! + ! A25 A(11,15,16) 127.5032 calculate D2E/DX2 analytically ! + ! A26 A(11,15,39) 111.2304 calculate D2E/DX2 analytically ! + ! A27 A(16,15,39) 121.2031 calculate D2E/DX2 analytically ! + ! A28 A(15,16,17) 119.8139 calculate D2E/DX2 analytically ! + ! A29 A(15,16,38) 121.8254 calculate D2E/DX2 analytically ! + ! A30 A(17,16,38) 118.3361 calculate D2E/DX2 analytically ! + ! A31 A(16,17,18) 121.3281 calculate D2E/DX2 analytically ! + ! A32 A(16,17,19) 119.4513 calculate D2E/DX2 analytically ! + ! A33 A(18,17,19) 119.2137 calculate D2E/DX2 analytically ! + ! A34 A(17,18,20) 120.2709 calculate D2E/DX2 analytically ! + ! A35 A(17,18,21) 119.7894 calculate D2E/DX2 analytically ! + ! A36 A(20,18,21) 119.9387 calculate D2E/DX2 analytically ! + ! A37 A(17,19,22) 120.3832 calculate D2E/DX2 analytically ! + ! A38 A(17,19,23) 119.5182 calculate D2E/DX2 analytically ! + ! A39 A(22,19,23) 120.0868 calculate D2E/DX2 analytically ! + ! A40 A(18,20,24) 120.2409 calculate D2E/DX2 analytically ! + ! A41 A(18,20,25) 119.6603 calculate D2E/DX2 analytically ! + ! A42 A(24,20,25) 120.0986 calculate D2E/DX2 analytically ! + ! A43 A(19,22,24) 120.1052 calculate D2E/DX2 analytically ! + ! A44 A(19,22,26) 119.7036 calculate D2E/DX2 analytically ! + ! A45 A(24,22,26) 120.1878 calculate D2E/DX2 analytically ! + ! A46 A(20,24,22) 119.7773 calculate D2E/DX2 analytically ! + ! A47 A(20,24,27) 120.0946 calculate D2E/DX2 analytically ! + ! A48 A(22,24,27) 120.1264 calculate D2E/DX2 analytically ! + ! A49 A(29,28,33) 119.7861 calculate D2E/DX2 analytically ! + ! A50 A(29,28,34) 120.2568 calculate D2E/DX2 analytically ! + ! A51 A(33,28,34) 119.9567 calculate D2E/DX2 analytically ! + ! A52 A(28,29,30) 119.7659 calculate D2E/DX2 analytically ! + ! A53 A(28,29,38) 119.7276 calculate D2E/DX2 analytically ! + ! A54 A(30,29,38) 120.4577 calculate D2E/DX2 analytically ! + ! A55 A(29,30,31) 119.8954 calculate D2E/DX2 analytically ! + ! A56 A(29,30,35) 120.0877 calculate D2E/DX2 analytically ! + ! A57 A(31,30,35) 120.0168 calculate D2E/DX2 analytically ! + ! A58 A(30,31,32) 121.1583 calculate D2E/DX2 analytically ! + ! A59 A(30,31,36) 119.2136 calculate D2E/DX2 analytically ! + ! A60 A(32,31,36) 119.624 calculate D2E/DX2 analytically ! + ! A61 A(31,32,33) 118.1641 calculate D2E/DX2 analytically ! + ! A62 A(31,32,40) 121.0618 calculate D2E/DX2 analytically ! + ! A63 A(33,32,40) 120.765 calculate D2E/DX2 analytically ! + ! A64 A(28,33,32) 121.216 calculate D2E/DX2 analytically ! + ! A65 A(28,33,37) 119.2485 calculate D2E/DX2 analytically ! + ! A66 A(32,33,37) 119.532 calculate D2E/DX2 analytically ! + ! A67 A(16,38,29) 101.1631 calculate D2E/DX2 analytically ! + ! A68 A(32,40,41) 110.5324 calculate D2E/DX2 analytically ! + ! A69 A(32,40,42) 111.2211 calculate D2E/DX2 analytically ! + ! A70 A(32,40,43) 111.291 calculate D2E/DX2 analytically ! + ! A71 A(41,40,42) 107.4278 calculate D2E/DX2 analytically ! + ! A72 A(41,40,43) 107.6995 calculate D2E/DX2 analytically ! + ! A73 A(42,40,43) 108.5162 calculate D2E/DX2 analytically ! + ! A74 A(11,44,45) 84.6807 calculate D2E/DX2 analytically ! + ! A75 A(44,45,46) 121.8525 calculate D2E/DX2 analytically ! + ! A76 A(44,45,47) 121.3753 calculate D2E/DX2 analytically ! + ! A77 A(46,45,47) 116.7357 calculate D2E/DX2 analytically ! + ! A78 A(45,46,48) 121.4846 calculate D2E/DX2 analytically ! + ! A79 A(45,46,49) 119.1594 calculate D2E/DX2 analytically ! + ! A80 A(48,46,49) 119.3556 calculate D2E/DX2 analytically ! + ! A81 A(45,47,50) 121.5128 calculate D2E/DX2 analytically ! + ! A82 A(45,47,51) 119.0783 calculate D2E/DX2 analytically ! + ! A83 A(50,47,51) 119.4081 calculate D2E/DX2 analytically ! + ! A84 A(46,48,52) 121.4877 calculate D2E/DX2 analytically ! + ! A85 A(46,48,53) 119.1126 calculate D2E/DX2 analytically ! + ! A86 A(52,48,53) 119.3996 calculate D2E/DX2 analytically ! + ! A87 A(47,50,52) 121.4556 calculate D2E/DX2 analytically ! + ! A88 A(47,50,54) 119.14 calculate D2E/DX2 analytically ! + ! A89 A(52,50,54) 119.4043 calculate D2E/DX2 analytically ! + ! A90 A(48,52,50) 117.3211 calculate D2E/DX2 analytically ! + ! A91 A(48,52,55) 121.6016 calculate D2E/DX2 analytically ! + ! A92 A(50,52,55) 121.0674 calculate D2E/DX2 analytically ! + ! A93 A(52,55,56) 111.3338 calculate D2E/DX2 analytically ! + ! A94 A(52,55,57) 111.0522 calculate D2E/DX2 analytically ! + ! A95 A(52,55,58) 111.264 calculate D2E/DX2 analytically ! + ! A96 A(56,55,57) 107.239 calculate D2E/DX2 analytically ! + ! A97 A(56,55,58) 108.158 calculate D2E/DX2 analytically ! + ! A98 A(57,55,58) 107.6121 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) 0.8527 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,8) -179.7018 calculate D2E/DX2 analytically ! + ! D3 D(7,1,2,3) -179.0591 calculate D2E/DX2 analytically ! + ! D4 D(7,1,2,8) 0.3863 calculate D2E/DX2 analytically ! + ! D5 D(2,1,6,5) 0.561 calculate D2E/DX2 analytically ! + ! D6 D(2,1,6,10) -179.8358 calculate D2E/DX2 analytically ! + ! D7 D(7,1,6,5) -179.526 calculate D2E/DX2 analytically ! + ! D8 D(7,1,6,10) 0.0772 calculate D2E/DX2 analytically ! + ! D9 D(1,2,3,4) -1.0457 calculate D2E/DX2 analytically ! + ! D10 D(1,2,3,9) 178.5877 calculate D2E/DX2 analytically ! + ! D11 D(8,2,3,4) 179.5071 calculate D2E/DX2 analytically ! + ! D12 D(8,2,3,9) -0.8596 calculate D2E/DX2 analytically ! + ! D13 D(2,3,4,5) -0.2021 calculate D2E/DX2 analytically ! + ! D14 D(2,3,4,12) 179.7253 calculate D2E/DX2 analytically ! + ! D15 D(9,3,4,5) -179.8477 calculate D2E/DX2 analytically ! + ! D16 D(9,3,4,12) 0.0798 calculate D2E/DX2 analytically ! + ! D17 D(3,4,5,6) 1.6906 calculate D2E/DX2 analytically ! + ! D18 D(3,4,5,11) -179.0633 calculate D2E/DX2 analytically ! + ! D19 D(12,4,5,6) -178.2294 calculate D2E/DX2 analytically ! + ! D20 D(12,4,5,11) 1.0166 calculate D2E/DX2 analytically ! + ! D21 D(3,4,12,13) 162.311 calculate D2E/DX2 analytically ! + ! D22 D(3,4,12,14) -17.0295 calculate D2E/DX2 analytically ! + ! D23 D(5,4,12,13) -17.7702 calculate D2E/DX2 analytically ! + ! D24 D(5,4,12,14) 162.8892 calculate D2E/DX2 analytically ! + ! D25 D(4,5,6,1) -1.9044 calculate D2E/DX2 analytically ! + ! D26 D(4,5,6,10) 178.4949 calculate D2E/DX2 analytically ! + ! D27 D(11,5,6,1) 178.7881 calculate D2E/DX2 analytically ! + ! D28 D(11,5,6,10) -0.8126 calculate D2E/DX2 analytically ! + ! D29 D(4,5,11,15) 120.8593 calculate D2E/DX2 analytically ! + ! D30 D(4,5,11,44) -74.5076 calculate D2E/DX2 analytically ! + ! D31 D(6,5,11,15) -59.8315 calculate D2E/DX2 analytically ! + ! D32 D(6,5,11,44) 104.8015 calculate D2E/DX2 analytically ! + ! D33 D(5,11,15,16) -58.319 calculate D2E/DX2 analytically ! + ! D34 D(5,11,15,39) 118.7824 calculate D2E/DX2 analytically ! + ! D35 D(44,11,15,16) -136.7018 calculate D2E/DX2 analytically ! + ! D36 D(44,11,15,39) 40.3996 calculate D2E/DX2 analytically ! + ! D37 D(5,11,44,45) -160.4686 calculate D2E/DX2 analytically ! + ! D38 D(15,11,44,45) -81.2781 calculate D2E/DX2 analytically ! + ! D39 D(11,15,16,17) 169.8311 calculate D2E/DX2 analytically ! + ! D40 D(11,15,16,38) -12.0027 calculate D2E/DX2 analytically ! + ! D41 D(39,15,16,17) -7.0098 calculate D2E/DX2 analytically ! + ! D42 D(39,15,16,38) 171.1564 calculate D2E/DX2 analytically ! + ! D43 D(15,16,17,18) 134.462 calculate D2E/DX2 analytically ! + ! D44 D(15,16,17,19) -46.5001 calculate D2E/DX2 analytically ! + ! D45 D(38,16,17,18) -43.7679 calculate D2E/DX2 analytically ! + ! D46 D(38,16,17,19) 135.27 calculate D2E/DX2 analytically ! + ! D47 D(15,16,38,29) 136.9837 calculate D2E/DX2 analytically ! + ! D48 D(17,16,38,29) -44.824 calculate D2E/DX2 analytically ! + ! D49 D(16,17,18,20) -179.8117 calculate D2E/DX2 analytically ! + ! D50 D(16,17,18,21) -0.1741 calculate D2E/DX2 analytically ! + ! D51 D(19,17,18,20) 1.1482 calculate D2E/DX2 analytically ! + ! D52 D(19,17,18,21) -179.2142 calculate D2E/DX2 analytically ! + ! D53 D(16,17,19,22) -179.9378 calculate D2E/DX2 analytically ! + ! D54 D(16,17,19,23) -1.1855 calculate D2E/DX2 analytically ! + ! D55 D(18,17,19,22) -0.8794 calculate D2E/DX2 analytically ! + ! D56 D(18,17,19,23) 177.8729 calculate D2E/DX2 analytically ! + ! D57 D(17,18,20,24) -0.7573 calculate D2E/DX2 analytically ! + ! D58 D(17,18,20,25) 179.4084 calculate D2E/DX2 analytically ! + ! D59 D(21,18,20,24) 179.6056 calculate D2E/DX2 analytically ! + ! D60 D(21,18,20,25) -0.2286 calculate D2E/DX2 analytically ! + ! D61 D(17,19,22,24) 0.2174 calculate D2E/DX2 analytically ! + ! D62 D(17,19,22,26) 179.5515 calculate D2E/DX2 analytically ! + ! D63 D(23,19,22,24) -178.5278 calculate D2E/DX2 analytically ! + ! D64 D(23,19,22,26) 0.8063 calculate D2E/DX2 analytically ! + ! D65 D(18,20,24,22) 0.0839 calculate D2E/DX2 analytically ! + ! D66 D(18,20,24,27) -179.4562 calculate D2E/DX2 analytically ! + ! D67 D(25,20,24,22) 179.9175 calculate D2E/DX2 analytically ! + ! D68 D(25,20,24,27) 0.3773 calculate D2E/DX2 analytically ! + ! D69 D(19,22,24,20) 0.1859 calculate D2E/DX2 analytically ! + ! D70 D(19,22,24,27) 179.7259 calculate D2E/DX2 analytically ! + ! D71 D(26,22,24,20) -179.145 calculate D2E/DX2 analytically ! + ! D72 D(26,22,24,27) 0.395 calculate D2E/DX2 analytically ! + ! D73 D(33,28,29,30) -0.131 calculate D2E/DX2 analytically ! + ! D74 D(33,28,29,38) 177.3403 calculate D2E/DX2 analytically ! + ! D75 D(34,28,29,30) 179.6332 calculate D2E/DX2 analytically ! + ! D76 D(34,28,29,38) -2.8955 calculate D2E/DX2 analytically ! + ! D77 D(29,28,33,32) 1.0195 calculate D2E/DX2 analytically ! + ! D78 D(29,28,33,37) -179.6597 calculate D2E/DX2 analytically ! + ! D79 D(34,28,33,32) -178.7454 calculate D2E/DX2 analytically ! + ! D80 D(34,28,33,37) 0.5754 calculate D2E/DX2 analytically ! + ! D81 D(28,29,30,31) -0.9038 calculate D2E/DX2 analytically ! + ! D82 D(28,29,30,35) 179.2298 calculate D2E/DX2 analytically ! + ! D83 D(38,29,30,31) -178.3564 calculate D2E/DX2 analytically ! + ! D84 D(38,29,30,35) 1.7772 calculate D2E/DX2 analytically ! + ! D85 D(28,29,38,16) 126.6294 calculate D2E/DX2 analytically ! + ! D86 D(30,29,38,16) -55.917 calculate D2E/DX2 analytically ! + ! D87 D(29,30,31,32) 1.0822 calculate D2E/DX2 analytically ! + ! D88 D(29,30,31,36) -179.6638 calculate D2E/DX2 analytically ! + ! D89 D(35,30,31,32) -179.0513 calculate D2E/DX2 analytically ! + ! D90 D(35,30,31,36) 0.2027 calculate D2E/DX2 analytically ! + ! D91 D(30,31,32,33) -0.2107 calculate D2E/DX2 analytically ! + ! D92 D(30,31,32,40) -179.1229 calculate D2E/DX2 analytically ! + ! D93 D(36,31,32,33) -179.4616 calculate D2E/DX2 analytically ! + ! D94 D(36,31,32,40) 1.6261 calculate D2E/DX2 analytically ! + ! D95 D(31,32,33,28) -0.8441 calculate D2E/DX2 analytically ! + ! D96 D(31,32,33,37) 179.837 calculate D2E/DX2 analytically ! + ! D97 D(40,32,33,28) 178.0715 calculate D2E/DX2 analytically ! + ! D98 D(40,32,33,37) -1.2473 calculate D2E/DX2 analytically ! + ! D99 D(31,32,40,41) 98.1575 calculate D2E/DX2 analytically ! + ! D100 D(31,32,40,42) -142.5996 calculate D2E/DX2 analytically ! + ! D101 D(31,32,40,43) -21.4716 calculate D2E/DX2 analytically ! + ! D102 D(33,32,40,41) -80.7265 calculate D2E/DX2 analytically ! + ! D103 D(33,32,40,42) 38.5164 calculate D2E/DX2 analytically ! + ! D104 D(33,32,40,43) 159.6444 calculate D2E/DX2 analytically ! + ! D105 D(11,44,45,46) 92.7507 calculate D2E/DX2 analytically ! + ! D106 D(11,44,45,47) -84.9756 calculate D2E/DX2 analytically ! + ! D107 D(44,45,46,48) -178.3903 calculate D2E/DX2 analytically ! + ! D108 D(44,45,46,49) 1.849 calculate D2E/DX2 analytically ! + ! D109 D(47,45,46,48) -0.5638 calculate D2E/DX2 analytically ! + ! D110 D(47,45,46,49) 179.6755 calculate D2E/DX2 analytically ! + ! D111 D(44,45,47,50) 178.3599 calculate D2E/DX2 analytically ! + ! D112 D(44,45,47,51) -1.9714 calculate D2E/DX2 analytically ! + ! D113 D(46,45,47,50) 0.5223 calculate D2E/DX2 analytically ! + ! D114 D(46,45,47,51) -179.809 calculate D2E/DX2 analytically ! + ! D115 D(45,46,48,52) 0.392 calculate D2E/DX2 analytically ! + ! D116 D(45,46,48,53) -179.7029 calculate D2E/DX2 analytically ! + ! D117 D(49,46,48,52) -179.8477 calculate D2E/DX2 analytically ! + ! D118 D(49,46,48,53) 0.0574 calculate D2E/DX2 analytically ! + ! D119 D(45,47,50,52) -0.3065 calculate D2E/DX2 analytically ! + ! D120 D(45,47,50,54) 179.7497 calculate D2E/DX2 analytically ! + ! D121 D(51,47,50,52) -179.9741 calculate D2E/DX2 analytically ! + ! D122 D(51,47,50,54) 0.082 calculate D2E/DX2 analytically ! + ! D123 D(46,48,52,50) -0.1448 calculate D2E/DX2 analytically ! + ! D124 D(46,48,52,55) 178.7239 calculate D2E/DX2 analytically ! + ! D125 D(53,48,52,50) 179.9504 calculate D2E/DX2 analytically ! + ! D126 D(53,48,52,55) -1.1809 calculate D2E/DX2 analytically ! + ! D127 D(47,50,52,48) 0.1029 calculate D2E/DX2 analytically ! + ! D128 D(47,50,52,55) -178.7721 calculate D2E/DX2 analytically ! + ! D129 D(54,50,52,48) -179.9534 calculate D2E/DX2 analytically ! + ! D130 D(54,50,52,55) 1.1716 calculate D2E/DX2 analytically ! + ! D131 D(48,52,55,56) 137.5494 calculate D2E/DX2 analytically ! + ! D132 D(48,52,55,57) -103.0281 calculate D2E/DX2 analytically ! + ! D133 D(48,52,55,58) 16.8191 calculate D2E/DX2 analytically ! + ! D134 D(50,52,55,56) -43.6241 calculate D2E/DX2 analytically ! + ! D135 D(50,52,55,57) 75.7984 calculate D2E/DX2 analytically ! + ! D136 D(50,52,55,58) -164.3544 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 200 maximum allowed number of steps= 348. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.986563 -1.927992 2.796156 + 2 6 0 -1.407194 -3.109281 2.196112 + 3 6 0 -0.973683 -3.430314 0.918209 + 4 6 0 -0.130152 -2.591334 0.180021 + 5 6 0 0.246539 -1.407187 0.805910 + 6 6 0 -0.147288 -1.070938 2.098157 + 7 1 0 -1.303744 -1.669187 3.800034 + 8 1 0 -2.067003 -3.786006 2.728139 + 9 1 0 -1.277122 -4.358989 0.450364 + 10 1 0 0.189440 -0.148480 2.556358 + 11 53 0 1.502008 0.048460 -0.123709 + 12 6 0 0.292895 -3.061708 -1.237643 + 13 8 0 0.744967 -2.194438 -2.005788 + 14 8 0 0.118725 -4.276519 -1.460497 + 15 6 0 -0.005848 1.545026 0.058256 + 16 6 0 -1.247272 1.513769 -0.436234 + 17 6 0 -2.234940 2.545097 -0.020614 + 18 6 0 -3.048933 3.190376 -0.955773 + 19 6 0 -2.367638 2.862836 1.332971 + 20 6 0 -3.960851 4.152654 -0.543920 + 21 1 0 -2.962667 2.941610 -2.007690 + 22 6 0 -3.285799 3.823044 1.743217 + 23 1 0 -1.762962 2.340262 2.066379 + 24 6 0 -4.082653 4.471177 0.806303 + 25 1 0 -4.580782 4.654055 -1.279076 + 26 1 0 -3.384856 4.055942 2.797802 + 27 1 0 -4.802057 5.217006 1.126363 + 28 6 0 -4.468626 -0.107665 -1.833154 + 29 6 0 -3.358610 -0.158837 -0.994523 + 30 6 0 -3.501160 -0.613414 0.314258 + 31 6 0 -4.751437 -0.995218 0.781890 + 32 6 0 -5.875819 -0.954131 -0.045413 + 33 6 0 -5.711122 -0.513104 -1.359646 + 34 1 0 -4.367828 0.250587 -2.851968 + 35 1 0 -2.637892 -0.667221 0.968036 + 36 1 0 -4.850856 -1.342684 1.805754 + 37 1 0 -6.569885 -0.474813 -2.022886 + 38 16 0 -1.751448 0.294394 -1.624880 + 39 1 0 0.333592 2.371526 0.671222 + 40 6 0 -7.232861 -1.349705 0.469108 + 41 1 0 -7.809795 -0.462910 0.752254 + 42 1 0 -7.805337 -1.882685 -0.294080 + 43 1 0 -7.151775 -1.988657 1.351155 + 44 16 0 3.797340 -1.937389 0.425464 + 45 6 0 4.846651 -0.527092 0.217839 + 46 6 0 5.252171 0.260635 1.305714 + 47 6 0 5.275656 -0.115494 -1.055411 + 48 6 0 6.050580 1.387397 1.129880 + 49 1 0 4.938575 -0.018388 2.306747 + 50 6 0 6.072130 1.011120 -1.224734 + 51 1 0 4.981172 -0.695616 -1.924444 + 52 6 0 6.476457 1.788223 -0.136649 + 53 1 0 6.346199 1.967097 2.000423 + 54 1 0 6.385296 1.292209 -2.227042 + 55 6 0 7.316778 3.022783 -0.332742 + 56 1 0 8.120726 2.846599 -1.052998 + 57 1 0 6.713293 3.852761 -0.716366 + 58 1 0 7.767557 3.348836 0.607748 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1594300 0.0610313 0.0508527 + General basis read from cards: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 4969.0408712622 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 4968.9919585144 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 4968.9827527551 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.03D-06 NBF= 948 + NBsUse= 944 1.00D-06 EigRej= 8.65D-07 NBFU= 944 + Defaulting to unpruned grid for atomic number 53. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 68058507. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 152. + Iteration 1 A*A^-1 deviation from orthogonality is 5.37D-15 for 2674 1030. + Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 152. + Iteration 1 A^-1*A deviation from orthogonality is 1.15D-12 for 1756 1740. + Error on total polarization charges = 0.07148 + SCF Done: E(RwB97XD) = -8986.03910184 A.U. after 20 cycles + NFock= 20 Conv=0.27D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.78 + (included in total energy above) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 944 + NBasis= 948 NAE= 150 NBE= 150 NFC= 0 NFV= 0 + NROrb= 944 NOA= 150 NOB= 150 NVA= 794 NVB= 794 + + **** Warning!!: The largest alpha MO coefficient is 0.20426055D+03 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 59 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.7810, EpsInf= 2.0678) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=11111111111111111111111111111111111111111111111111 + IDoAtm=11111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.7810, EpsInf= 2.0678) + Differentiating once with respect to nuclear coordinates. + Defaulting to unpruned grid for atomic number 53. + CalDSu exits because no D1Ps are significant. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 171 vectors produced by pass 0 Test12= 1.19D-13 1.00D-09 XBig12= 3.24D-01 5.91D-02. + AX will form 171 AO Fock derivatives at one time. + 171 vectors produced by pass 1 Test12= 1.19D-13 1.00D-09 XBig12= 2.33D-02 2.56D-02. + 171 vectors produced by pass 2 Test12= 1.19D-13 1.00D-09 XBig12= 1.29D-03 3.69D-03. + 171 vectors produced by pass 3 Test12= 1.19D-13 1.00D-09 XBig12= 2.24D-05 5.80D-04. + 171 vectors produced by pass 4 Test12= 1.19D-13 1.00D-09 XBig12= 3.41D-07 5.75D-05. + 171 vectors produced by pass 5 Test12= 1.19D-13 1.00D-09 XBig12= 3.63D-09 4.64D-06. + 171 vectors produced by pass 6 Test12= 1.19D-13 1.00D-09 XBig12= 3.08D-11 3.45D-07. + 111 vectors produced by pass 7 Test12= 1.19D-13 1.00D-09 XBig12= 2.50D-13 3.06D-08. + 9 vectors produced by pass 8 Test12= 1.19D-13 1.00D-09 XBig12= 1.96D-15 2.43D-09. + InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 + Solved reduced A of dimension 1317 with 177 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- **********-176.58166-165.95050-165.94974-165.94806 + Alpha occ. eigenvalues -- -89.02691 -88.93415 -36.00382 -31.48480 -31.48242 + Alpha occ. eigenvalues -- -31.47759 -23.12851 -23.12836 -23.12491 -23.12326 + Alpha occ. eigenvalues -- -23.12252 -19.16679 -19.16574 -10.35651 -10.34450 + Alpha occ. eigenvalues -- -10.33911 -10.32171 -10.32047 -10.30959 -10.30023 + Alpha occ. eigenvalues -- -10.30003 -10.29949 -10.29889 -10.29304 -10.29301 + Alpha occ. eigenvalues -- -10.29267 -10.29245 -10.29139 -10.29088 -10.29046 + Alpha occ. eigenvalues -- -10.29024 -10.28996 -10.28685 -10.28629 -10.28621 + Alpha occ. eigenvalues -- -10.28400 -10.27553 -10.27530 -10.27292 -10.27257 + Alpha occ. eigenvalues -- -10.27059 -10.26678 -8.06779 -7.97510 -6.51069 + Alpha occ. eigenvalues -- -6.01713 -6.01299 -6.00684 -5.92453 -5.91859 + Alpha occ. eigenvalues -- -5.91618 -4.91467 -4.90983 -4.89796 -2.17049 + Alpha occ. eigenvalues -- -2.17004 -2.15952 -2.15554 -2.15318 -1.11506 + Alpha occ. eigenvalues -- -1.02459 -0.98395 -0.97213 -0.97027 -0.95358 + Alpha occ. eigenvalues -- -0.93456 -0.89041 -0.87290 -0.86965 -0.85725 + Alpha occ. eigenvalues -- -0.85325 -0.85126 -0.84444 -0.83493 -0.82689 + Alpha occ. eigenvalues -- -0.79267 -0.78215 -0.75906 -0.71759 -0.71382 + Alpha occ. eigenvalues -- -0.70975 -0.70800 -0.70256 -0.68978 -0.68887 + Alpha occ. eigenvalues -- -0.67480 -0.65031 -0.63911 -0.62411 -0.61513 + Alpha occ. eigenvalues -- -0.58085 -0.57166 -0.56117 -0.55892 -0.55879 + Alpha occ. eigenvalues -- -0.55249 -0.55010 -0.54249 -0.53702 -0.52689 + Alpha occ. eigenvalues -- -0.52424 -0.52232 -0.51741 -0.51232 -0.51122 + Alpha occ. eigenvalues -- -0.50818 -0.50330 -0.49908 -0.49464 -0.49217 + Alpha occ. eigenvalues -- -0.49071 -0.48262 -0.47266 -0.46609 -0.46540 + Alpha occ. eigenvalues -- -0.45833 -0.45628 -0.45167 -0.44934 -0.44593 + Alpha occ. eigenvalues -- -0.44325 -0.44008 -0.43233 -0.42550 -0.42252 + Alpha occ. eigenvalues -- -0.42043 -0.41041 -0.40666 -0.38748 -0.38602 + Alpha occ. eigenvalues -- -0.37563 -0.35066 -0.34323 -0.34197 -0.33579 + Alpha occ. eigenvalues -- -0.33181 -0.33119 -0.32473 -0.31970 -0.31697 + Alpha occ. eigenvalues -- -0.31050 -0.29703 -0.28995 -0.26667 -0.24914 + Alpha virt. eigenvalues -- 0.00278 0.01400 0.03669 0.03959 0.04397 + Alpha virt. eigenvalues -- 0.05219 0.05658 0.05835 0.06104 0.06336 + Alpha virt. eigenvalues -- 0.06598 0.06873 0.07245 0.07504 0.07829 + Alpha virt. eigenvalues -- 0.08127 0.08543 0.08695 0.08860 0.09124 + Alpha virt. eigenvalues -- 0.09304 0.09627 0.09833 0.10318 0.10411 + Alpha virt. eigenvalues -- 0.10597 0.10842 0.11025 0.11183 0.11422 + Alpha virt. eigenvalues -- 0.11611 0.11944 0.12095 0.12312 0.12822 + Alpha virt. eigenvalues -- 0.13023 0.13132 0.13295 0.13996 0.14183 + Alpha virt. eigenvalues -- 0.14514 0.14661 0.14774 0.15056 0.15256 + Alpha virt. eigenvalues -- 0.15373 0.15547 0.15847 0.16004 0.16335 + Alpha virt. eigenvalues -- 0.16493 0.16952 0.17559 0.17613 0.17762 + Alpha virt. eigenvalues -- 0.18002 0.18159 0.18500 0.18673 0.19006 + Alpha virt. eigenvalues -- 0.19100 0.19373 0.19710 0.19737 0.20110 + Alpha virt. eigenvalues -- 0.20243 0.20724 0.20801 0.21047 0.21245 + Alpha virt. eigenvalues -- 0.21310 0.21423 0.21736 0.21807 0.22239 + Alpha virt. eigenvalues -- 0.22344 0.22465 0.22706 0.22918 0.23130 + Alpha virt. eigenvalues -- 0.23387 0.23484 0.23720 0.23840 0.24108 + Alpha virt. eigenvalues -- 0.24152 0.24429 0.24600 0.25066 0.25323 + Alpha virt. eigenvalues -- 0.25437 0.25590 0.25766 0.25853 0.26113 + Alpha virt. eigenvalues -- 0.26175 0.26474 0.26646 0.26736 0.26927 + Alpha virt. eigenvalues -- 0.27250 0.27377 0.27437 0.27490 0.27760 + Alpha virt. eigenvalues -- 0.27896 0.28065 0.28363 0.28482 0.28683 + Alpha virt. eigenvalues -- 0.28789 0.28975 0.29184 0.29282 0.29519 + Alpha virt. eigenvalues -- 0.29696 0.29884 0.30125 0.30239 0.30352 + Alpha virt. eigenvalues -- 0.30547 0.30746 0.30850 0.31052 0.31083 + Alpha virt. eigenvalues -- 0.31562 0.31640 0.31719 0.32026 0.32200 + Alpha virt. eigenvalues -- 0.32493 0.32772 0.32902 0.32955 0.33064 + Alpha virt. eigenvalues -- 0.33232 0.33344 0.33611 0.33949 0.34299 + Alpha virt. eigenvalues -- 0.34371 0.34472 0.34800 0.34967 0.35178 + Alpha virt. eigenvalues -- 0.35294 0.35635 0.36008 0.36303 0.36482 + Alpha virt. eigenvalues -- 0.36749 0.36853 0.37305 0.37401 0.37621 + Alpha virt. eigenvalues -- 0.37844 0.38087 0.38417 0.38735 0.38883 + Alpha virt. eigenvalues -- 0.39099 0.39465 0.39635 0.39935 0.40179 + Alpha virt. eigenvalues -- 0.40342 0.40651 0.40813 0.41251 0.41664 + Alpha virt. eigenvalues -- 0.41802 0.41964 0.42147 0.42565 0.43131 + Alpha virt. eigenvalues -- 0.43323 0.43598 0.43823 0.44133 0.44528 + Alpha virt. eigenvalues -- 0.45238 0.45423 0.45718 0.46112 0.46566 + Alpha virt. eigenvalues -- 0.46969 0.47517 0.48099 0.48373 0.48999 + Alpha virt. eigenvalues -- 0.49372 0.49736 0.50957 0.51253 0.51896 + Alpha virt. eigenvalues -- 0.51979 0.52318 0.53111 0.53846 0.54434 + Alpha virt. eigenvalues -- 0.54923 0.55030 0.55400 0.55886 0.56637 + Alpha virt. eigenvalues -- 0.56990 0.57934 0.58574 0.58925 0.59237 + Alpha virt. eigenvalues -- 0.60520 0.60937 0.61433 0.61810 0.61993 + Alpha virt. eigenvalues -- 0.62353 0.62503 0.62728 0.63187 0.63472 + Alpha virt. eigenvalues -- 0.63630 0.64247 0.64481 0.64589 0.64909 + Alpha virt. eigenvalues -- 0.65330 0.65527 0.66024 0.66250 0.66447 + Alpha virt. eigenvalues -- 0.66873 0.67160 0.67403 0.67676 0.67954 + Alpha virt. eigenvalues -- 0.68245 0.68343 0.68824 0.69452 0.69889 + Alpha virt. eigenvalues -- 0.70378 0.70843 0.71121 0.72189 0.72468 + Alpha virt. eigenvalues -- 0.72676 0.73008 0.73324 0.73552 0.73816 + Alpha virt. eigenvalues -- 0.74164 0.74464 0.74629 0.75438 0.75848 + Alpha virt. eigenvalues -- 0.75969 0.76285 0.76453 0.76945 0.77248 + Alpha virt. eigenvalues -- 0.77464 0.77488 0.77873 0.78022 0.78512 + Alpha virt. eigenvalues -- 0.78627 0.79068 0.79151 0.79504 0.79680 + Alpha virt. eigenvalues -- 0.79999 0.80677 0.80706 0.80808 0.81176 + Alpha virt. eigenvalues -- 0.81538 0.81803 0.81864 0.82414 0.82883 + Alpha virt. eigenvalues -- 0.83055 0.83180 0.83450 0.83782 0.84053 + Alpha virt. eigenvalues -- 0.84238 0.84558 0.85061 0.85460 0.85694 + Alpha virt. eigenvalues -- 0.85908 0.86373 0.86589 0.87744 0.87901 + Alpha virt. eigenvalues -- 0.88517 0.88648 0.89543 0.89745 0.90436 + Alpha virt. eigenvalues -- 0.90625 0.91076 0.91565 0.91917 0.92255 + Alpha virt. eigenvalues -- 0.92645 0.92737 0.93223 0.93545 0.93760 + Alpha virt. eigenvalues -- 0.94357 0.94844 0.95002 0.95857 0.96069 + Alpha virt. eigenvalues -- 0.96194 0.96409 0.97203 0.97755 0.97854 + Alpha virt. eigenvalues -- 0.98118 0.98435 0.98729 0.99076 0.99206 + Alpha virt. eigenvalues -- 0.99476 0.99884 1.00360 1.00636 1.02151 + Alpha virt. eigenvalues -- 1.02203 1.02211 1.02810 1.03588 1.04104 + Alpha virt. eigenvalues -- 1.04562 1.04759 1.06014 1.06417 1.07084 + Alpha virt. eigenvalues -- 1.07796 1.08234 1.08633 1.08837 1.09177 + Alpha virt. eigenvalues -- 1.09756 1.10054 1.10385 1.10564 1.11203 + Alpha virt. eigenvalues -- 1.11462 1.11806 1.12347 1.12937 1.13444 + Alpha virt. eigenvalues -- 1.13571 1.15121 1.15591 1.15752 1.16239 + Alpha virt. eigenvalues -- 1.16989 1.17501 1.17794 1.18150 1.18307 + Alpha virt. eigenvalues -- 1.18859 1.18999 1.19852 1.20213 1.20609 + Alpha virt. eigenvalues -- 1.21213 1.22482 1.23129 1.23502 1.24103 + Alpha virt. eigenvalues -- 1.24251 1.25053 1.26016 1.26337 1.27246 + Alpha virt. eigenvalues -- 1.28837 1.29951 1.30599 1.31357 1.32303 + Alpha virt. eigenvalues -- 1.33556 1.34286 1.35177 1.37169 1.38317 + Alpha virt. eigenvalues -- 1.38754 1.39276 1.39844 1.40115 1.40794 + Alpha virt. eigenvalues -- 1.41700 1.42847 1.43382 1.44219 1.44753 + Alpha virt. eigenvalues -- 1.45951 1.46122 1.46550 1.46815 1.47243 + Alpha virt. eigenvalues -- 1.50932 1.51256 1.52366 1.53310 1.54571 + Alpha virt. eigenvalues -- 1.56811 1.57305 1.58106 1.58629 1.59364 + Alpha virt. eigenvalues -- 1.60030 1.60281 1.60857 1.61187 1.62253 + Alpha virt. eigenvalues -- 1.62389 1.62727 1.62957 1.63518 1.63887 + Alpha virt. eigenvalues -- 1.64198 1.64419 1.65126 1.65494 1.65970 + Alpha virt. eigenvalues -- 1.66277 1.66403 1.66869 1.67176 1.67551 + Alpha virt. eigenvalues -- 1.67692 1.68231 1.68626 1.69050 1.69762 + Alpha virt. eigenvalues -- 1.69818 1.70948 1.71416 1.72143 1.72413 + Alpha virt. eigenvalues -- 1.73523 1.74607 1.75197 1.75637 1.76057 + Alpha virt. eigenvalues -- 1.76249 1.76659 1.77047 1.78076 1.78412 + Alpha virt. eigenvalues -- 1.78675 1.78835 1.79655 1.80069 1.80880 + Alpha virt. eigenvalues -- 1.81494 1.83511 1.84313 1.84445 1.85446 + Alpha virt. eigenvalues -- 1.86001 1.86278 1.86346 1.87572 1.87625 + Alpha virt. eigenvalues -- 1.87801 1.87898 1.88544 1.89043 1.89797 + Alpha virt. eigenvalues -- 1.90199 1.91603 1.91767 1.92663 1.93209 + Alpha virt. eigenvalues -- 1.93620 1.94079 1.94455 1.95009 1.96292 + Alpha virt. eigenvalues -- 1.97342 1.98312 1.99260 1.99803 2.00210 + Alpha virt. eigenvalues -- 2.00388 2.01017 2.01079 2.01501 2.01838 + Alpha virt. eigenvalues -- 2.02724 2.03218 2.03297 2.03839 2.04154 + Alpha virt. eigenvalues -- 2.04459 2.04865 2.05600 2.05732 2.06139 + Alpha virt. eigenvalues -- 2.07001 2.07231 2.07752 2.07907 2.08264 + Alpha virt. eigenvalues -- 2.08848 2.09039 2.09326 2.09785 2.09924 + Alpha virt. eigenvalues -- 2.10422 2.11705 2.12184 2.12788 2.13527 + Alpha virt. eigenvalues -- 2.14191 2.14688 2.15858 2.16169 2.17046 + Alpha virt. eigenvalues -- 2.17839 2.18095 2.18575 2.18757 2.19505 + Alpha virt. eigenvalues -- 2.19983 2.20882 2.21829 2.23828 2.23977 + Alpha virt. eigenvalues -- 2.24113 2.27128 2.28164 2.29002 2.29304 + Alpha virt. eigenvalues -- 2.30009 2.31734 2.32508 2.33345 2.33825 + Alpha virt. eigenvalues -- 2.36695 2.37087 2.39098 2.41580 2.41643 + Alpha virt. eigenvalues -- 2.43614 2.43809 2.45165 2.46325 2.46752 + Alpha virt. eigenvalues -- 2.47744 2.48031 2.48462 2.50779 2.50943 + Alpha virt. eigenvalues -- 2.51571 2.51699 2.52863 2.53300 2.54197 + Alpha virt. eigenvalues -- 2.55267 2.55476 2.56199 2.56954 2.59652 + Alpha virt. eigenvalues -- 2.60258 2.60328 2.61481 2.64721 2.65903 + Alpha virt. eigenvalues -- 2.68355 2.69180 2.69246 2.69328 2.70553 + Alpha virt. eigenvalues -- 2.71276 2.71799 2.72454 2.73217 2.73731 + Alpha virt. eigenvalues -- 2.75044 2.76151 2.76317 2.79157 2.79465 + Alpha virt. eigenvalues -- 2.80051 2.80747 2.82208 2.82491 2.82852 + Alpha virt. eigenvalues -- 2.83099 2.83711 2.83931 2.84538 2.84864 + Alpha virt. eigenvalues -- 2.85404 2.85982 2.86209 2.86646 2.87094 + Alpha virt. eigenvalues -- 2.87932 2.88373 2.88841 2.88930 2.89402 + Alpha virt. eigenvalues -- 2.89602 2.91100 2.91444 2.92642 2.93100 + Alpha virt. eigenvalues -- 2.93411 2.93668 2.94559 2.95010 2.95785 + Alpha virt. eigenvalues -- 2.96756 2.97323 2.97792 2.98334 2.98562 + Alpha virt. eigenvalues -- 2.99004 2.99662 2.99826 2.99945 3.00388 + Alpha virt. eigenvalues -- 3.00510 3.02254 3.02613 3.02817 3.03309 + Alpha virt. eigenvalues -- 3.03724 3.03921 3.04502 3.05159 3.05894 + Alpha virt. eigenvalues -- 3.06195 3.06619 3.07307 3.07795 3.08285 + Alpha virt. eigenvalues -- 3.09040 3.10609 3.11322 3.13620 3.15102 + Alpha virt. eigenvalues -- 3.19493 3.20459 3.21830 3.22680 3.23824 + Alpha virt. eigenvalues -- 3.24321 3.26200 3.27317 3.28339 3.28981 + Alpha virt. eigenvalues -- 3.31701 3.32359 3.32848 3.35158 3.36333 + Alpha virt. eigenvalues -- 3.39205 3.42707 3.45437 3.46252 3.47306 + Alpha virt. eigenvalues -- 3.48275 3.49696 3.50469 3.52087 3.53989 + Alpha virt. eigenvalues -- 3.54921 3.55700 3.56779 3.57792 3.61179 + Alpha virt. eigenvalues -- 3.62564 3.64219 3.65967 3.66827 3.68267 + Alpha virt. eigenvalues -- 3.69038 3.72013 3.72811 3.73408 3.74912 + Alpha virt. eigenvalues -- 3.77106 3.77295 3.78063 3.88664 3.91198 + Alpha virt. eigenvalues -- 3.91577 3.94080 3.94215 3.94392 3.94648 + Alpha virt. eigenvalues -- 3.94987 3.96887 4.09761 4.09770 4.10999 + Alpha virt. eigenvalues -- 4.14013 4.14149 4.18092 4.18821 4.22965 + Alpha virt. eigenvalues -- 4.24799 4.25381 4.25455 4.25609 4.25962 + Alpha virt. eigenvalues -- 4.26386 4.27191 4.28378 4.29119 4.34521 + Alpha virt. eigenvalues -- 4.42068 4.44030 4.44402 4.44609 4.51822 + Alpha virt. eigenvalues -- 4.82895 4.94607 4.95148 4.95448 4.95898 + Alpha virt. eigenvalues -- 5.25897 5.29152 5.35322 5.40025 5.80056 + Alpha virt. eigenvalues -- 6.07711 6.28061 6.37790 6.44083 8.17279 + Alpha virt. eigenvalues -- 8.20155 17.60120 17.63054 17.63566 17.71720 + Alpha virt. eigenvalues -- 17.75709 17.76433 23.70160 23.71196 23.74488 + Alpha virt. eigenvalues -- 23.76526 23.86257 24.02626 24.07432 24.07492 + Alpha virt. eigenvalues -- 24.09420 24.09911 24.10444 24.10790 24.10924 + Alpha virt. eigenvalues -- 24.11693 24.12855 24.14268 24.20276 24.20575 + Alpha virt. eigenvalues -- 24.20827 24.21055 24.23394 24.24109 24.24573 + Alpha virt. eigenvalues -- 24.24870 24.31957 24.33100 24.33161 24.33220 + Alpha virt. eigenvalues -- 24.34786 28.24578 28.59614 28.65062 28.68610 + Alpha virt. eigenvalues -- 28.70589 28.72162 28.73233 28.78530 28.87219 + Alpha virt. eigenvalues -- 50.14967 50.24938 128.11234 128.17253 128.21033 + Alpha virt. eigenvalues -- 151.98564 189.43736 189.477791902.40053 + Condensed to atoms (all electrons): + Mulliken charges: + 1 + 1 C -0.285825 + 2 C -0.382360 + 3 C -0.239878 + 4 C -0.295324 + 5 C 0.346465 + 6 C 0.065771 + 7 H 0.200430 + 8 H 0.196703 + 9 H 0.193210 + 10 H 0.221735 + 11 I 0.722160 + 12 C -0.175736 + 13 O -0.334450 + 14 O -0.448979 + 15 C -0.590609 + 16 C 0.348424 + 17 C 1.406537 + 18 C -0.756852 + 19 C -0.237954 + 20 C -0.554908 + 21 H 0.211555 + 22 C -0.636429 + 23 H 0.211575 + 24 C -0.209612 + 25 H 0.192579 + 26 H 0.192029 + 27 H 0.192745 + 28 C -0.263959 + 29 C 0.737995 + 30 C -0.058170 + 31 C -0.466846 + 32 C 0.296066 + 33 C -0.660369 + 34 H 0.210656 + 35 H 0.184825 + 36 H 0.183455 + 37 H 0.186061 + 38 S -0.413088 + 39 H 0.271335 + 40 C -0.546000 + 41 H 0.208439 + 42 H 0.180229 + 43 H 0.178587 + 44 S -0.746922 + 45 C 1.171062 + 46 C -0.502730 + 47 C -0.426553 + 48 C -0.958260 + 49 H 0.187044 + 50 C -0.702046 + 51 H 0.188537 + 52 C 0.755470 + 53 H 0.172683 + 54 H 0.175736 + 55 C -0.634271 + 56 H 0.173378 + 57 H 0.195144 + 58 H 0.169510 + Sum of Mulliken charges = -1.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.085395 + 2 C -0.185656 + 3 C -0.046668 + 4 C -0.295324 + 5 C 0.346465 + 6 C 0.287507 + 11 I 0.722160 + 12 C -0.175736 + 13 O -0.334450 + 14 O -0.448979 + 15 C -0.319274 + 16 C 0.348424 + 17 C 1.406537 + 18 C -0.545297 + 19 C -0.026380 + 20 C -0.362329 + 22 C -0.444400 + 24 C -0.016868 + 28 C -0.053303 + 29 C 0.737995 + 30 C 0.126655 + 31 C -0.283390 + 32 C 0.296066 + 33 C -0.474308 + 38 S -0.413088 + 40 C 0.021254 + 44 S -0.746922 + 45 C 1.171062 + 46 C -0.315687 + 47 C -0.238016 + 48 C -0.785577 + 50 C -0.526310 + 52 C 0.755470 + 55 C -0.096238 + APT charges: + 1 + 1 C -0.679157 + 2 C -1.099977 + 3 C -0.432045 + 4 C 0.897840 + 5 C -1.617955 + 6 C -0.106759 + 7 H 0.768102 + 8 H 1.025798 + 9 H 0.835669 + 10 H 0.334157 + 11 I 0.730657 + 12 C -0.513180 + 13 O -0.321758 + 14 O -0.049586 + 15 C -0.715295 + 16 C 0.425368 + 17 C -1.238621 + 18 C -0.411322 + 19 C 0.249041 + 20 C -0.849115 + 21 H 0.335401 + 22 C -0.612342 + 23 H 0.039105 + 24 C -0.786591 + 25 H 1.132897 + 26 H 0.825197 + 27 H 1.391004 + 28 C -0.453907 + 29 C -0.189842 + 30 C -1.043202 + 31 C -0.849640 + 32 C 1.960245 + 33 C -1.459213 + 34 H 0.562879 + 35 H -0.117223 + 36 H 0.565561 + 37 H 1.249420 + 38 S -0.463248 + 39 H 0.623074 + 40 C -2.307977 + 41 H 0.746919 + 42 H 0.946896 + 43 H 0.437576 + 44 S -0.739610 + 45 C -0.329330 + 46 C -0.759770 + 47 C -0.311922 + 48 C -1.483158 + 49 H 0.248355 + 50 C -1.262869 + 51 H 0.221800 + 52 C 2.370422 + 53 H 0.862876 + 54 H 0.839242 + 55 C -2.424229 + 56 H 1.067365 + 57 H 0.053623 + 58 H 0.882354 + Sum of APT charges = -1.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.088945 + 2 C -0.074180 + 3 C 0.403625 + 4 C 0.897840 + 5 C -1.617955 + 6 C 0.227398 + 11 I 0.730657 + 12 C -0.513180 + 13 O -0.321758 + 14 O -0.049586 + 15 C -0.092221 + 16 C 0.425368 + 17 C -1.238621 + 18 C -0.075921 + 19 C 0.288146 + 20 C 0.283782 + 22 C 0.212855 + 24 C 0.604413 + 28 C 0.108972 + 29 C -0.189842 + 30 C -1.160425 + 31 C -0.284078 + 32 C 1.960245 + 33 C -0.209793 + 38 S -0.463248 + 40 C -0.176585 + 44 S -0.739610 + 45 C -0.329330 + 46 C -0.511415 + 47 C -0.090122 + 48 C -0.620282 + 50 C -0.423627 + 52 C 2.370422 + 55 C -0.420887 + Electronic spatial extent (au): = 21204.9675 + Charge= -1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -17.5402 Y= 21.4316 Z= 9.2242 Tot= 29.1900 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -261.5128 YY= -292.1859 ZZ= -237.5374 + XY= 38.0387 XZ= -7.5533 YZ= -23.7528 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.2326 YY= -28.4405 ZZ= 26.2079 + XY= 38.0387 XZ= -7.5533 YZ= -23.7528 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -396.5253 YYY= 283.1454 ZZZ= 49.9671 XYY= -105.5544 + XXY= 177.1830 XXZ= -49.6239 XZZ= -34.2908 YZZ= 73.8587 + YYZ= 105.4574 XYZ= 20.1204 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20356.9367 YYYY= -7653.6885 ZZZZ= -2239.7355 XXXY= 924.8735 + XXXZ= -129.2593 YYYX= 113.3730 YYYZ= -344.2674 ZZZX= -53.7295 + ZZZY= -85.7807 XXYY= -4396.7851 XXZZ= -3538.2818 YYZZ= -1609.2529 + XXYZ= 3.1844 YYXZ= -95.2446 ZZXY= 78.5702 + N-N= 4.968982752755D+03 E-N=-3.124371439849D+04 KE= 8.978985282514D+03 + Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 + Approx polarizability: 506.425 18.165 480.683 -12.076 -3.245 488.922 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000006507 0.000057729 0.000008209 + 2 6 -0.000024135 -0.000109027 -0.000044662 + 3 6 0.000036333 0.000134162 0.000087465 + 4 6 -0.000100727 -0.000209579 0.000064840 + 5 6 0.000042018 -0.000073965 0.000000858 + 6 6 0.000001164 0.000006811 0.000021380 + 7 1 0.000006326 -0.000013408 0.000001753 + 8 1 -0.000025924 0.000015165 0.000011909 + 9 1 -0.000030761 -0.000006623 0.000019650 + 10 1 0.000001424 0.000026507 -0.000007624 + 11 53 -0.000135534 0.000043495 0.000023751 + 12 6 -0.000210013 0.000162441 -0.000220797 + 13 8 0.000297850 -0.000027642 0.000222133 + 14 8 0.000009493 -0.000092689 0.000021036 + 15 6 0.000057269 -0.000059760 -0.000087877 + 16 6 -0.000293551 0.000150108 0.000001263 + 17 6 -0.000036978 -0.000015164 0.000008243 + 18 6 0.000122712 -0.000056380 0.000051466 + 19 6 -0.000020629 -0.000111185 -0.000039757 + 20 6 0.000030474 -0.000024636 0.000002624 + 21 1 0.000004444 -0.000018646 -0.000048998 + 22 6 -0.000014501 -0.000000448 0.000011257 + 23 1 0.000033007 0.000005673 0.000014445 + 24 6 -0.000013756 0.000041879 0.000009890 + 25 1 0.000009862 -0.000010642 -0.000014639 + 26 1 0.000025590 0.000004180 -0.000001768 + 27 1 0.000001930 -0.000003980 -0.000006779 + 28 6 -0.000094104 0.000067811 -0.000004044 + 29 6 -0.000099035 0.000100671 -0.000118820 + 30 6 0.000039460 0.000035469 0.000037219 + 31 6 0.000019594 0.000012434 0.000069167 + 32 6 0.000015304 0.000011310 -0.000044183 + 33 6 -0.000062990 -0.000021208 -0.000025222 + 34 1 0.000011737 -0.000052747 0.000013868 + 35 1 0.000056919 0.000011243 0.000016330 + 36 1 -0.000003820 -0.000018574 -0.000009022 + 37 1 -0.000005269 -0.000009390 -0.000000042 + 38 16 0.000272990 -0.000040997 0.000052748 + 39 1 0.000013093 0.000073337 0.000005242 + 40 6 -0.000018531 -0.000015617 0.000007805 + 41 1 0.000018458 0.000010562 0.000012704 + 42 1 0.000000424 0.000024684 -0.000006591 + 43 1 -0.000000738 -0.000007983 -0.000010892 + 44 16 -0.000016624 0.000009556 -0.000249885 + 45 6 0.000144304 -0.000143213 0.000148047 + 46 6 -0.000047132 0.000063341 -0.000059142 + 47 6 0.000013019 0.000070270 -0.000013142 + 48 6 -0.000003440 -0.000003143 0.000007375 + 49 1 -0.000009498 -0.000010657 0.000015781 + 50 6 -0.000016686 -0.000036788 0.000002512 + 51 1 -0.000015397 0.000055623 0.000008262 + 52 6 0.000022095 0.000017025 0.000016197 + 53 1 -0.000000234 -0.000013230 0.000008104 + 54 1 -0.000006452 -0.000001807 0.000000233 + 55 6 -0.000001232 -0.000005338 0.000003492 + 56 1 0.000000997 0.000006228 -0.000006021 + 57 1 -0.000002052 -0.000001905 0.000012052 + 58 1 0.000007961 -0.000001346 0.000000602 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000297850 RMS 0.000071051 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000532104 RMS 0.000081912 + Search for a local minimum. + Step number 1 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- -0.00261 -0.00035 -0.00006 0.00002 0.00147 + Eigenvalues --- 0.00311 0.00498 0.00786 0.00831 0.00998 + Eigenvalues --- 0.01151 0.01494 0.01507 0.01579 0.01646 + Eigenvalues --- 0.01667 0.01730 0.01737 0.01776 0.01780 + Eigenvalues --- 0.01796 0.01803 0.01843 0.02027 0.02075 + Eigenvalues --- 0.02094 0.02165 0.02254 0.02297 0.02357 + Eigenvalues --- 0.02376 0.02385 0.02423 0.02459 0.02558 + Eigenvalues --- 0.02571 0.02594 0.02621 0.02697 0.02714 + Eigenvalues --- 0.02732 0.02750 0.02780 0.02808 0.02875 + Eigenvalues --- 0.02906 0.02921 0.02929 0.03113 0.03994 + Eigenvalues --- 0.04515 0.05546 0.05602 0.05752 0.05764 + Eigenvalues --- 0.08853 0.09601 0.10023 0.10349 0.10745 + Eigenvalues --- 0.11080 0.11108 0.11289 0.11353 0.11360 + Eigenvalues --- 0.11493 0.11779 0.11783 0.11883 0.11988 + Eigenvalues --- 0.12075 0.12099 0.12180 0.12206 0.12284 + Eigenvalues --- 0.12556 0.12585 0.12655 0.12841 0.14167 + Eigenvalues --- 0.14221 0.14339 0.14522 0.14588 0.15326 + Eigenvalues --- 0.16645 0.17005 0.17296 0.17363 0.17709 + Eigenvalues --- 0.17786 0.17990 0.18169 0.18465 0.19186 + Eigenvalues --- 0.19291 0.19351 0.19422 0.19522 0.19570 + Eigenvalues --- 0.19692 0.19964 0.20025 0.20908 0.21510 + Eigenvalues --- 0.22549 0.23195 0.23957 0.25519 0.26410 + Eigenvalues --- 0.26770 0.28774 0.28810 0.29229 0.32319 + Eigenvalues --- 0.32358 0.32530 0.33389 0.33602 0.33983 + Eigenvalues --- 0.34175 0.34513 0.34635 0.35046 0.35416 + Eigenvalues --- 0.35713 0.35765 0.35806 0.35970 0.36015 + Eigenvalues --- 0.36019 0.36026 0.36073 0.36127 0.36145 + Eigenvalues --- 0.36249 0.36273 0.36292 0.36329 0.36410 + Eigenvalues --- 0.36554 0.36651 0.37868 0.38272 0.41091 + Eigenvalues --- 0.41504 0.41837 0.42240 0.42251 0.42629 + Eigenvalues --- 0.42728 0.45307 0.46317 0.46373 0.47029 + Eigenvalues --- 0.47652 0.47741 0.47885 0.48026 0.48243 + Eigenvalues --- 0.50460 0.51067 0.51495 0.51721 0.52281 + Eigenvalues --- 0.58571 0.63325 0.79910 + RFO step: Lambda=-2.72054293D-03 EMin=-2.61301019D-03 + I= 1 Eig= -2.61D-03 Dot1= -6.73D-05 + I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -3.47D-04 Dot1= 7.97D-06 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 7.52D-05. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -7.93D-07. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.07894424 RMS(Int)= 0.00078646 + Iteration 2 RMS(Cart)= 0.00274554 RMS(Int)= 0.00001456 + Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001456 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62694 0.00005 0.00000 -0.00004 -0.00004 2.62691 + R2 2.62266 0.00001 0.00000 0.00006 0.00006 2.62271 + R3 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04873 + R4 2.62123 -0.00003 0.00000 -0.00001 -0.00001 2.62122 + R5 2.04960 0.00001 0.00000 0.00001 0.00001 2.04960 + R6 2.64586 0.00001 0.00000 -0.00001 -0.00001 2.64585 + R7 2.04701 0.00001 0.00000 0.00003 0.00003 2.04704 + R8 2.62926 0.00001 0.00000 -0.00004 -0.00004 2.62922 + R9 2.93364 -0.00001 0.00000 0.00052 0.00052 2.93415 + R10 2.63077 0.00003 0.00000 0.00003 0.00003 2.63080 + R11 4.03504 0.00016 0.00000 0.00006 0.00006 4.03510 + R12 2.04777 0.00002 0.00000 0.00002 0.00002 2.04779 + R13 4.02935 -0.00002 0.00000 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+ D122 0.00143 -0.00002 0.00000 0.00049 0.00049 0.00192 + D123 -0.00253 -0.00000 0.00000 0.00009 0.00009 -0.00244 + D124 3.11932 -0.00001 0.00000 0.00068 0.00068 3.12000 + D125 3.14073 0.00001 0.00000 -0.00017 -0.00017 3.14055 + D126 -0.02061 -0.00000 0.00000 0.00042 0.00042 -0.02019 + D127 0.00180 -0.00001 0.00000 -0.00016 -0.00016 0.00163 + D128 -3.12016 0.00000 0.00000 -0.00075 -0.00075 -3.12091 + D129 -3.14078 -0.00002 0.00000 0.00016 0.00016 -3.14062 + D130 0.02045 -0.00001 0.00000 -0.00043 -0.00043 0.02002 + D131 2.40069 0.00002 0.00000 -0.00101 -0.00101 2.39968 + D132 -1.79818 0.00002 0.00000 -0.00091 -0.00091 -1.79909 + D133 0.29355 0.00001 0.00000 -0.00095 -0.00095 0.29260 + D134 -0.76138 0.00000 0.00000 -0.00040 -0.00040 -0.76178 + D135 1.32293 0.00000 0.00000 -0.00030 -0.00030 1.32263 + D136 -2.86853 -0.00000 0.00000 -0.00033 -0.00033 -2.86886 + Item Value Threshold Converged? + Maximum Force 0.000532 0.000450 NO + RMS Force 0.000082 0.000300 YES + Maximum Displacement 0.343474 0.001800 NO + RMS Displacement 0.079706 0.001200 NO + Predicted change in Energy=-9.632599D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.914945 -1.836003 2.825628 + 2 6 0 -1.365633 -3.029343 2.273184 + 3 6 0 -0.975060 -3.391199 0.992352 + 4 6 0 -0.144780 -2.583764 0.205572 + 5 6 0 0.263016 -1.386425 0.785105 + 6 6 0 -0.088974 -1.008423 2.077905 + 7 1 0 -1.198803 -1.545035 3.830675 + 8 1 0 -2.015743 -3.683195 2.844323 + 9 1 0 -1.303345 -4.328361 0.559473 + 10 1 0 0.270062 -0.076568 2.498652 + 11 53 0 1.499258 0.034065 -0.221549 + 12 6 0 0.233021 -3.099858 -1.209262 + 13 8 0 0.720022 -2.270687 -1.997923 + 14 8 0 -0.004847 -4.307788 -1.408795 + 15 6 0 0.000913 1.539468 -0.028681 + 16 6 0 -1.252386 1.502113 -0.491286 + 17 6 0 -2.227899 2.542260 -0.069093 + 18 6 0 -3.061998 3.175621 -0.994566 + 19 6 0 -2.328092 2.880651 1.282295 + 20 6 0 -3.961597 4.146575 -0.575949 + 21 1 0 -3.000972 2.910959 -2.044376 + 22 6 0 -3.233989 3.849440 1.699491 + 23 1 0 -1.707694 2.367495 2.009177 + 24 6 0 -4.050986 4.485634 0.771815 + 25 1 0 -4.597406 4.638697 -1.303774 + 26 1 0 -3.307694 4.098331 2.752503 + 27 1 0 -4.760845 5.238195 1.097411 + 28 6 0 -4.511452 -0.132063 -1.777190 + 29 6 0 -3.381162 -0.173398 -0.965553 + 30 6 0 -3.493209 -0.601454 0.355085 + 31 6 0 -4.733497 -0.966773 0.861055 + 32 6 0 -5.877925 -0.935241 0.061250 + 33 6 0 -5.743878 -0.520889 -1.265057 + 34 1 0 -4.434084 0.206291 -2.804795 + 35 1 0 -2.614324 -0.646782 0.988377 + 36 1 0 -4.809212 -1.293471 1.893738 + 37 1 0 -6.618738 -0.490348 -1.907312 + 38 16 0 -1.788490 0.261409 -1.643898 + 39 1 0 0.356326 2.376265 0.560883 + 40 6 0 -7.223859 -1.312349 0.617024 + 41 1 0 -7.788527 -0.416645 0.896844 + 42 1 0 -7.818188 -1.856646 -0.121059 + 43 1 0 -7.124331 -1.934370 1.509227 + 44 16 0 3.786835 -1.943326 0.342156 + 45 6 0 4.846558 -0.531926 0.206681 + 46 6 0 5.228369 0.216487 1.330349 + 47 6 0 5.310121 -0.080782 -1.040694 + 48 6 0 6.037899 1.342659 1.213215 + 49 1 0 4.887622 -0.093942 2.313068 + 50 6 0 6.117708 1.045408 -1.151470 + 51 1 0 5.035107 -0.629714 -1.935995 + 52 6 0 6.498743 1.782619 -0.027922 + 53 1 0 6.314808 1.890640 2.110027 + 54 1 0 6.458530 1.357710 -2.135372 + 55 6 0 7.352196 3.016626 -0.160290 + 56 1 0 8.173766 2.858403 -0.864667 + 57 1 0 6.764770 3.863593 -0.531493 + 58 1 0 7.779965 3.307482 0.802243 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1596436 0.0609250 0.0508235 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 4969.0221312382 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 4968.9731603846 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 4968.9639759734 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.02D-06 NBF= 948 + NBsUse= 944 1.00D-06 EigRej= 8.67D-07 NBFU= 944 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999987 0.004511 -0.001800 0.001539 Ang= 0.58 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 68115675. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.37D-14 for 753. + Iteration 1 A*A^-1 deviation from orthogonality is 5.30D-15 for 829 804. + Iteration 1 A^-1*A deviation from unit magnitude is 1.29D-14 for 585. + Iteration 1 A^-1*A deviation from orthogonality is 2.34D-13 for 1825 1789. + Error on total polarization charges = 0.07141 + SCF Done: E(RwB97XD) = -8986.03922821 A.U. after 18 cycles + NFock= 18 Conv=0.13D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.76 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000015105 0.000075006 -0.000002996 + 2 6 -0.000033999 -0.000127127 -0.000005954 + 3 6 0.000076042 0.000083530 0.000064609 + 4 6 -0.000088103 -0.000235711 0.000022449 + 5 6 0.000127250 0.000067818 0.000088080 + 6 6 -0.000087414 -0.000079754 0.000046652 + 7 1 0.000001389 -0.000013881 0.000007716 + 8 1 -0.000019025 0.000023024 0.000015189 + 9 1 -0.000030066 0.000037052 0.000078223 + 10 1 -0.000023446 -0.000009421 -0.000012277 + 11 53 -0.000200336 0.000024216 -0.000010962 + 12 6 -0.000214896 0.000118084 -0.000173636 + 13 8 0.000288406 -0.000110918 0.000333578 + 14 8 -0.000059411 -0.000157843 0.000032542 + 15 6 0.000110370 0.000017929 -0.000129598 + 16 6 -0.000285898 0.000168043 0.000015235 + 17 6 -0.000043740 -0.000028994 0.000018427 + 18 6 0.000134483 -0.000051396 0.000048616 + 19 6 -0.000042396 -0.000129333 -0.000038347 + 20 6 0.000018404 -0.000022193 -0.000006633 + 21 1 0.000008010 -0.000013438 -0.000055417 + 22 6 -0.000015379 0.000001759 0.000003367 + 23 1 0.000042614 0.000008923 0.000006931 + 24 6 -0.000022880 0.000040303 0.000008457 + 25 1 0.000008581 -0.000016416 -0.000023401 + 26 1 0.000021734 0.000004958 -0.000013597 + 27 1 0.000000449 -0.000003186 -0.000021283 + 28 6 -0.000109783 0.000052511 0.000008718 + 29 6 -0.000095922 0.000091940 -0.000144250 + 30 6 0.000009037 0.000017968 -0.000001134 + 31 6 0.000047391 0.000028007 0.000059468 + 32 6 0.000011005 -0.000003724 -0.000037095 + 33 6 -0.000046720 -0.000003720 -0.000003283 + 34 1 0.000010500 -0.000070129 0.000014147 + 35 1 0.000047886 0.000014314 0.000036992 + 36 1 0.000001558 -0.000015503 -0.000007550 + 37 1 -0.000011621 -0.000015723 0.000004671 + 38 16 0.000227539 -0.000040416 0.000067824 + 39 1 0.000019336 0.000078224 -0.000002028 + 40 6 -0.000023730 -0.000017635 0.000010420 + 41 1 0.000017720 0.000007612 0.000015586 + 42 1 0.000003589 0.000019135 -0.000005954 + 43 1 0.000000868 -0.000008505 -0.000005413 + 44 16 0.000161528 0.000248261 -0.000603541 + 45 6 0.000113497 -0.000164976 0.000292497 + 46 6 -0.000064357 0.000020213 -0.000022987 + 47 6 -0.000044862 0.000053256 0.000025309 + 48 6 0.000029397 0.000002540 -0.000008824 + 49 1 -0.000014702 -0.000003589 0.000016591 + 50 6 0.000010195 -0.000031531 -0.000036598 + 51 1 0.000000897 0.000030893 0.000006407 + 52 6 0.000008563 0.000023152 0.000013382 + 53 1 0.000004077 0.000007793 0.000006740 + 54 1 -0.000004908 0.000003491 0.000014266 + 55 6 0.000007181 -0.000005507 -0.000000109 + 56 1 -0.000006711 0.000009215 -0.000009684 + 57 1 -0.000003471 0.000000076 0.000009851 + 58 1 0.000009176 0.000001322 -0.000010390 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000603541 RMS 0.000091547 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000927167 RMS 0.000130274 + Search for a local minimum. + Step number 2 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 + ITU= 0 0 + Eigenvalues --- -0.00798 -0.00026 -0.00006 0.00002 0.00147 + Eigenvalues --- 0.00311 0.00472 0.00784 0.00831 0.00988 + Eigenvalues --- 0.01147 0.01492 0.01506 0.01579 0.01646 + Eigenvalues --- 0.01666 0.01730 0.01737 0.01776 0.01780 + Eigenvalues --- 0.01796 0.01803 0.01843 0.02018 0.02075 + Eigenvalues --- 0.02093 0.02165 0.02254 0.02297 0.02352 + Eigenvalues --- 0.02376 0.02384 0.02423 0.02458 0.02557 + Eigenvalues --- 0.02571 0.02594 0.02620 0.02693 0.02712 + Eigenvalues --- 0.02732 0.02750 0.02774 0.02808 0.02875 + Eigenvalues --- 0.02906 0.02921 0.02928 0.03099 0.03970 + Eigenvalues --- 0.04426 0.05546 0.05602 0.05752 0.05764 + Eigenvalues --- 0.08853 0.09348 0.09837 0.10344 0.10745 + Eigenvalues --- 0.11080 0.11106 0.11287 0.11353 0.11360 + Eigenvalues --- 0.11492 0.11779 0.11783 0.11883 0.11972 + Eigenvalues --- 0.12072 0.12099 0.12180 0.12206 0.12284 + Eigenvalues --- 0.12556 0.12585 0.12654 0.12840 0.14130 + Eigenvalues --- 0.14221 0.14338 0.14522 0.14588 0.15324 + Eigenvalues --- 0.16615 0.16987 0.17285 0.17362 0.17690 + Eigenvalues --- 0.17785 0.17989 0.18166 0.18433 0.19184 + Eigenvalues --- 0.19286 0.19351 0.19422 0.19522 0.19556 + Eigenvalues --- 0.19655 0.19963 0.20021 0.20859 0.21496 + Eigenvalues --- 0.22547 0.23170 0.23900 0.25508 0.26410 + Eigenvalues --- 0.26759 0.28772 0.28810 0.29220 0.32318 + Eigenvalues --- 0.32358 0.32527 0.33389 0.33602 0.33982 + Eigenvalues --- 0.34175 0.34513 0.34635 0.35014 0.35415 + Eigenvalues --- 0.35713 0.35764 0.35806 0.35950 0.36010 + Eigenvalues --- 0.36019 0.36026 0.36073 0.36125 0.36145 + Eigenvalues --- 0.36248 0.36269 0.36280 0.36329 0.36401 + Eigenvalues --- 0.36553 0.36645 0.37868 0.38189 0.41090 + Eigenvalues --- 0.41501 0.41826 0.42229 0.42246 0.42625 + Eigenvalues --- 0.42725 0.45307 0.46127 0.46326 0.47028 + Eigenvalues --- 0.47650 0.47738 0.47884 0.48025 0.48213 + Eigenvalues --- 0.50458 0.50947 0.51495 0.51718 0.51932 + Eigenvalues --- 0.58554 0.63227 0.79898 + Eigenvalue 3 is -6.02D-05 should be greater than 0.000000 Eigenvector: + D132 D131 D133 D135 D134 + 1 0.41622 0.41316 0.40678 0.39799 0.39492 + D136 D23 D21 D24 D22 + 1 0.38855 0.06910 0.06865 0.06538 0.06493 + Eigenvalue 4 is 2.40D-05 Eigenvector: + D99 D100 D102 D101 D103 + 1 0.41858 0.41266 0.40815 0.40746 0.40223 + D104 D23 D21 D24 D22 + 1 0.39703 0.01538 0.01534 0.01452 0.01449 + Use linear search instead of GDIIS. + RFO step: Lambda=-8.21519080D-03 EMin=-7.98057202D-03 + I= 1 Eig= -7.98D-03 Dot1= -1.73D-04 + I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -2.56D-04 Dot1= 1.67D-05 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 1.90D-04. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 3.36D-06. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.08487640 RMS(Int)= 0.00102223 + Iteration 2 RMS(Cart)= 0.00366025 RMS(Int)= 0.00001084 + Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00001083 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001083 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62691 -0.00006 0.00000 -0.00016 -0.00016 2.62674 + R2 2.62271 -0.00002 0.00000 -0.00011 -0.00011 2.62260 + R3 2.04873 -0.00000 0.00000 0.00001 0.00001 2.04874 + R4 2.62122 -0.00009 0.00000 -0.00018 -0.00019 2.62103 + R5 2.04960 0.00000 0.00000 -0.00002 -0.00002 2.04959 + R6 2.64585 0.00005 0.00000 0.00019 0.00019 2.64603 + R7 2.04704 -0.00005 0.00000 -0.00017 -0.00017 2.04688 + R8 2.62922 0.00027 0.00000 0.00024 0.00024 2.62945 + R9 2.93415 -0.00011 0.00000 -0.00031 -0.00031 2.93385 + R10 2.63080 0.00011 0.00000 0.00028 0.00028 2.63108 + R11 4.03510 0.00047 0.00000 0.00244 0.00244 4.03755 + R12 2.04779 -0.00003 0.00000 -0.00013 -0.00013 2.04766 + R13 4.03025 0.00006 0.00000 0.00208 0.00208 4.03233 + R14 5.81251 0.00001 0.00000 -0.02512 -0.02512 5.78739 + R15 2.35017 -0.00017 0.00000 -0.00022 -0.00022 2.34995 + R16 2.35685 0.00016 0.00000 0.00007 0.00007 2.35693 + R17 2.52556 0.00008 0.00000 -0.00048 -0.00048 2.52509 + R18 2.04766 0.00007 0.00000 0.00012 0.00012 2.04778 + R19 2.81041 -0.00022 0.00000 0.00005 0.00005 2.81046 + R20 3.35673 -0.00008 0.00000 0.00077 0.00077 3.35751 + R21 2.64114 -0.00015 0.00000 -0.00009 -0.00009 2.64105 + R22 2.63940 -0.00007 0.00000 0.00002 0.00002 2.63942 + R23 2.62343 -0.00003 0.00000 0.00007 0.00007 2.62351 + R24 2.04917 0.00005 0.00000 0.00001 0.00001 2.04919 + R25 2.62750 0.00002 0.00000 -0.00004 -0.00004 2.62746 + R26 2.04979 0.00003 0.00000 -0.00002 -0.00002 2.04977 + R27 2.63169 0.00003 0.00000 0.00001 0.00001 2.63170 + R28 2.04943 -0.00000 0.00000 -0.00001 -0.00001 2.04942 + R29 2.62720 0.00004 0.00000 -0.00003 -0.00003 2.62717 + R30 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-0.00143 -0.00143 3.13510 + D121 -3.14034 0.00000 0.00000 0.00209 0.00210 -3.13824 + D122 0.00192 -0.00000 0.00000 0.00131 0.00131 0.00322 + D123 -0.00244 0.00000 0.00000 0.00043 0.00043 -0.00201 + D124 3.12000 0.00000 0.00000 0.00174 0.00174 3.12174 + D125 3.14055 0.00001 0.00000 -0.00017 -0.00017 3.14038 + D126 -0.02019 0.00000 0.00000 0.00114 0.00114 -0.01905 + D127 0.00163 -0.00001 0.00000 -0.00047 -0.00047 0.00117 + D128 -3.12091 -0.00001 0.00000 -0.00176 -0.00177 -3.12268 + D129 -3.14062 -0.00001 0.00000 0.00032 0.00032 -3.14030 + D130 0.02002 -0.00001 0.00000 -0.00097 -0.00097 0.01905 + D131 2.39968 0.00001 0.00000 -0.00380 -0.00380 2.39588 + D132 -1.79909 0.00002 0.00000 -0.00358 -0.00358 -1.80267 + D133 0.29260 0.00001 0.00000 -0.00353 -0.00353 0.28907 + D134 -0.76178 0.00001 0.00000 -0.00244 -0.00244 -0.76422 + D135 1.32263 0.00001 0.00000 -0.00221 -0.00221 1.32042 + D136 -2.86886 0.00001 0.00000 -0.00217 -0.00217 -2.87102 + Item Value Threshold Converged? + Maximum Force 0.000927 0.000450 NO + RMS Force 0.000130 0.000300 YES + Maximum Displacement 0.367969 0.001800 NO + RMS Displacement 0.086245 0.001200 NO + Predicted change in Energy=-2.526635D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.832927 -1.721349 2.861602 + 2 6 0 -1.305286 -2.932433 2.369375 + 3 6 0 -0.954711 -3.344638 1.092296 + 4 6 0 -0.144051 -2.572997 0.250859 + 5 6 0 0.286232 -1.356210 0.770872 + 6 6 0 -0.026261 -0.927691 2.058212 + 7 1 0 -1.085242 -1.390398 3.862691 + 8 1 0 -1.940929 -3.560373 2.984187 + 9 1 0 -1.300697 -4.295105 0.704808 + 10 1 0 0.348137 0.017761 2.432491 + 11 53 0 1.490324 0.028673 -0.323305 + 12 6 0 0.190763 -3.146865 -1.152320 + 13 8 0 0.694466 -2.360558 -1.973532 + 14 8 0 -0.091682 -4.351392 -1.310211 + 15 6 0 -0.006710 1.534734 -0.113898 + 16 6 0 -1.270813 1.487220 -0.544323 + 17 6 0 -2.238330 2.531896 -0.114885 + 18 6 0 -3.094186 3.151685 -1.029550 + 19 6 0 -2.307835 2.888918 1.233645 + 20 6 0 -3.984933 4.127718 -0.603754 + 21 1 0 -3.056752 2.872954 -2.076829 + 22 6 0 -3.204967 3.862611 1.658232 + 23 1 0 -1.670181 2.386564 1.953085 + 24 6 0 -4.043778 4.485259 0.740913 + 25 1 0 -4.637737 4.609409 -1.323461 + 26 1 0 -3.254656 4.125928 2.709139 + 27 1 0 -4.746700 5.241783 1.072342 + 28 6 0 -4.557694 -0.162708 -1.728195 + 29 6 0 -3.409739 -0.194720 -0.941319 + 30 6 0 -3.493806 -0.598688 0.388960 + 31 6 0 -4.724146 -0.948902 0.928888 + 32 6 0 -5.886092 -0.925930 0.154399 + 33 6 0 -5.780033 -0.536117 -1.181781 + 34 1 0 -4.501759 0.157481 -2.762961 + 35 1 0 -2.601342 -0.636179 1.003699 + 36 1 0 -4.778214 -1.256494 1.968753 + 37 1 0 -6.668967 -0.512492 -1.804712 + 38 16 0 -1.831989 0.225424 -1.662210 + 39 1 0 0.360164 2.382265 0.452993 + 40 6 0 -7.221173 -1.285656 0.746548 + 41 1 0 -7.774655 -0.381978 1.023088 + 42 1 0 -7.834672 -1.839238 0.031411 + 43 1 0 -7.105041 -1.892617 1.647067 + 44 16 0 3.777880 -1.931833 0.226930 + 45 6 0 4.852956 -0.526804 0.176530 + 46 6 0 5.209443 0.170926 1.340493 + 47 6 0 5.359619 -0.032989 -1.037219 + 48 6 0 6.037514 1.288390 1.293634 + 49 1 0 4.835104 -0.174148 2.299108 + 50 6 0 6.185800 1.084677 -1.077843 + 51 1 0 5.106026 -0.542630 -1.961639 + 52 6 0 6.542421 1.770309 0.085591 + 53 1 0 6.294698 1.795792 2.219706 + 54 1 0 6.561554 1.430880 -2.037369 + 55 6 0 7.418261 2.994391 0.029850 + 56 1 0 8.260563 2.849915 -0.652659 + 57 1 0 6.856642 3.864704 -0.326937 + 58 1 0 7.817729 3.240438 1.016736 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1600513 0.0605319 0.0506640 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 4965.3344907608 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 4965.2855305860 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 4965.2763747667 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.00D-06 NBF= 948 + NBsUse= 944 1.00D-06 EigRej= 8.72D-07 NBFU= 944 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999984 0.005281 -0.001793 0.000671 Ang= 0.64 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 67659003. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 4733. + Iteration 1 A*A^-1 deviation from orthogonality is 4.31D-15 for 4712 4267. + Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 4733. + Iteration 1 A^-1*A deviation from orthogonality is 5.22D-11 for 2565 2495. + Error on total polarization charges = 0.07143 + SCF Done: E(RwB97XD) = -8986.03935989 A.U. after 16 cycles + NFock= 16 Conv=0.98D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.75 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000017853 0.000061710 0.000000366 + 2 6 -0.000029784 -0.000181240 -0.000029371 + 3 6 0.000101526 0.000134689 0.000191200 + 4 6 -0.000085182 -0.000270102 -0.000018609 + 5 6 0.000118964 0.000113042 0.000398025 + 6 6 -0.000181827 -0.000093246 -0.000037843 + 7 1 0.000016665 -0.000005130 0.000012316 + 8 1 -0.000015173 0.000030299 0.000007494 + 9 1 0.000036523 -0.000006773 -0.000070310 + 10 1 -0.000111428 0.000015050 0.000113743 + 11 53 -0.000195523 -0.000313543 -0.000195851 + 12 6 -0.000248376 0.000134613 -0.000063792 + 13 8 0.000400812 0.000437882 -0.000142953 + 14 8 -0.000156983 -0.000088845 0.000130388 + 15 6 0.000286079 0.000178515 -0.000153031 + 16 6 -0.000307580 0.000220135 -0.000030011 + 17 6 -0.000073564 -0.000042864 0.000028353 + 18 6 0.000148861 -0.000035098 0.000041532 + 19 6 -0.000067160 -0.000150209 -0.000029034 + 20 6 0.000007615 -0.000027144 -0.000019827 + 21 1 -0.000001805 -0.000024060 -0.000055668 + 22 6 -0.000019779 0.000004550 -0.000004872 + 23 1 0.000051987 0.000013993 0.000003930 + 24 6 -0.000020916 0.000035571 0.000002122 + 25 1 0.000006626 -0.000025134 -0.000026386 + 26 1 0.000017511 0.000006612 -0.000020623 + 27 1 -0.000005155 -0.000005533 -0.000029198 + 28 6 -0.000103836 0.000076456 0.000011594 + 29 6 -0.000135806 0.000055635 -0.000161352 + 30 6 -0.000005898 -0.000020711 0.000012811 + 31 6 0.000072478 0.000028890 0.000051445 + 32 6 0.000016273 -0.000008223 -0.000019132 + 33 6 -0.000011391 0.000013530 -0.000038126 + 34 1 0.000007522 -0.000086656 0.000017530 + 35 1 -0.000036769 0.000017179 -0.000021437 + 36 1 -0.000002648 -0.000019235 -0.000001540 + 37 1 -0.000011086 -0.000022546 0.000010894 + 38 16 0.000291913 0.000024033 0.000079850 + 39 1 0.000016572 0.000071942 0.000002350 + 40 6 -0.000040874 -0.000032049 0.000026584 + 41 1 0.000019272 0.000001527 0.000020194 + 42 1 0.000001426 0.000009359 0.000008836 + 43 1 0.000002436 -0.000011008 0.000002727 + 44 16 0.000297956 -0.000225302 -0.000505952 + 45 6 0.000023463 -0.000199096 0.000607011 + 46 6 -0.000065170 0.000003191 -0.000033429 + 47 6 -0.000011315 0.000087680 -0.000031554 + 48 6 0.000014655 0.000005225 -0.000000048 + 49 1 -0.000026911 -0.000011403 0.000025728 + 50 6 0.000004931 -0.000044261 -0.000027224 + 51 1 0.000018331 0.000081337 0.000022446 + 52 6 -0.000005548 0.000038606 -0.000021487 + 53 1 -0.000006009 0.000022822 0.000017654 + 54 1 -0.000029040 -0.000007832 0.000014308 + 55 6 0.000018753 -0.000003324 -0.000031544 + 56 1 -0.000013727 0.000016020 -0.000017655 + 57 1 -0.000008177 0.000008496 0.000006174 + 58 1 0.000017438 0.000011980 -0.000029745 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000607011 RMS 0.000120105 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001142702 RMS 0.000176683 + Search for a local minimum. + Step number 3 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 + ITU= 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00024 -0.00006 0.00002 0.00135 0.00307 + Eigenvalues --- 0.00337 0.00626 0.00811 0.00850 0.01114 + Eigenvalues --- 0.01180 0.01505 0.01536 0.01594 0.01646 + Eigenvalues --- 0.01670 0.01735 0.01744 0.01777 0.01782 + Eigenvalues --- 0.01802 0.01806 0.01844 0.02037 0.02075 + Eigenvalues --- 0.02093 0.02210 0.02254 0.02298 0.02359 + Eigenvalues --- 0.02383 0.02384 0.02423 0.02480 0.02559 + Eigenvalues --- 0.02571 0.02594 0.02640 0.02706 0.02720 + Eigenvalues --- 0.02732 0.02768 0.02808 0.02856 0.02878 + Eigenvalues --- 0.02908 0.02922 0.02945 0.03302 0.03982 + Eigenvalues --- 0.04453 0.05546 0.05602 0.05753 0.05765 + Eigenvalues --- 0.08916 0.09458 0.09906 0.10361 0.10745 + Eigenvalues --- 0.11083 0.11123 0.11288 0.11353 0.11360 + Eigenvalues --- 0.11494 0.11779 0.11783 0.11883 0.11974 + Eigenvalues --- 0.12072 0.12099 0.12180 0.12206 0.12284 + Eigenvalues --- 0.12556 0.12585 0.12657 0.12890 0.14209 + Eigenvalues --- 0.14258 0.14344 0.14522 0.14588 0.15343 + Eigenvalues --- 0.16760 0.17005 0.17357 0.17444 0.17731 + Eigenvalues --- 0.17979 0.18133 0.18274 0.18491 0.19201 + Eigenvalues --- 0.19291 0.19352 0.19422 0.19523 0.19562 + Eigenvalues --- 0.19669 0.19967 0.20028 0.20883 0.21578 + Eigenvalues --- 0.22839 0.23403 0.23925 0.25523 0.26410 + Eigenvalues --- 0.26946 0.28807 0.28832 0.29328 0.32318 + Eigenvalues --- 0.32363 0.32537 0.33389 0.33603 0.33983 + Eigenvalues --- 0.34175 0.34513 0.34636 0.35074 0.35416 + Eigenvalues --- 0.35713 0.35765 0.35807 0.35986 0.36016 + Eigenvalues --- 0.36019 0.36027 0.36087 0.36134 0.36145 + Eigenvalues --- 0.36249 0.36276 0.36281 0.36331 0.36406 + Eigenvalues --- 0.36555 0.36838 0.37903 0.38248 0.41165 + Eigenvalues --- 0.41502 0.41897 0.42245 0.42309 0.42627 + Eigenvalues --- 0.42726 0.45308 0.46320 0.46378 0.47028 + Eigenvalues --- 0.47652 0.47743 0.47885 0.48026 0.48249 + Eigenvalues --- 0.50466 0.51136 0.51497 0.51721 0.52558 + Eigenvalues --- 0.58664 0.63237 0.80092 + RFO step: Lambda=-4.59278047D-04 EMin=-2.35075176D-04 + Quartic linear search produced a step of 0.04595. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.407 + Iteration 1 RMS(Cart)= 0.09553753 RMS(Int)= 0.00436862 + Iteration 2 RMS(Cart)= 0.00553511 RMS(Int)= 0.00004851 + Iteration 3 RMS(Cart)= 0.00006245 RMS(Int)= 0.00001169 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001169 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62674 0.00013 -0.00001 -0.00051 -0.00052 2.62623 + R2 2.62260 0.00007 -0.00001 0.00018 0.00018 2.62277 + R3 2.04874 0.00001 0.00000 0.00000 0.00000 2.04874 + R4 2.62103 -0.00003 -0.00001 -0.00009 -0.00010 2.62094 + R5 2.04959 -0.00001 -0.00000 -0.00002 -0.00002 2.04957 + R6 2.64603 -0.00010 0.00001 -0.00045 -0.00044 2.64560 + R7 2.04688 0.00002 -0.00001 -0.00010 -0.00011 2.04677 + R8 2.62945 -0.00030 0.00001 0.00114 0.00116 2.63061 + R9 2.93385 -0.00010 -0.00001 0.00356 0.00355 2.93740 + R10 2.63108 0.00011 0.00001 0.00025 0.00027 2.63135 + R11 4.03755 0.00013 0.00011 -0.00071 -0.00059 4.03695 + R12 2.04766 0.00002 -0.00001 0.00015 0.00014 2.04780 + R13 4.03233 0.00008 0.00010 -0.00057 -0.00047 4.03186 + R14 5.78739 0.00029 -0.00115 0.01364 0.01248 5.79988 + R15 2.34995 0.00054 -0.00001 0.00021 0.00020 2.35015 + R16 2.35693 0.00010 0.00000 -0.00067 -0.00067 2.35626 + R17 2.52509 0.00021 -0.00002 -0.00004 -0.00006 2.52503 + R18 2.04778 0.00006 0.00001 0.00017 0.00017 2.04795 + R19 2.81046 -0.00023 0.00000 -0.00037 -0.00037 2.81009 + R20 3.35751 -0.00007 0.00004 0.00124 0.00128 3.35878 + R21 2.64105 -0.00014 -0.00000 -0.00007 -0.00008 2.64097 + R22 2.63942 -0.00009 0.00000 0.00019 0.00019 2.63961 + R23 2.62351 -0.00008 0.00000 0.00003 0.00003 2.62354 + R24 2.04919 0.00006 0.00000 0.00001 0.00001 2.04919 + R25 2.62746 0.00005 -0.00000 -0.00014 -0.00015 2.62732 + R26 2.04977 0.00003 -0.00000 0.00010 0.00010 2.04987 + R27 2.63170 0.00000 0.00000 -0.00007 -0.00007 2.63162 + R28 2.04942 0.00000 -0.00000 -0.00000 -0.00000 2.04942 + R29 2.62717 0.00007 -0.00000 0.00012 0.00012 2.62729 + R30 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0.00001 -0.00003 -0.00006 -0.00009 0.00009 + D119 -0.00636 -0.00001 -0.00003 -0.00023 -0.00026 -0.00662 + D120 3.13510 0.00002 -0.00007 0.00004 -0.00003 3.13507 + D121 -3.13824 -0.00005 0.00010 -0.00040 -0.00030 -3.13854 + D122 0.00322 -0.00002 0.00006 -0.00013 -0.00007 0.00315 + D123 -0.00201 -0.00002 0.00002 -0.00017 -0.00015 -0.00217 + D124 3.12174 -0.00004 0.00008 -0.00066 -0.00058 3.12116 + D125 3.14038 0.00002 -0.00001 0.00004 0.00003 3.14041 + D126 -0.01905 0.00000 0.00005 -0.00045 -0.00039 -0.01944 + D127 0.00117 0.00001 -0.00002 0.00011 0.00009 0.00126 + D128 -3.12268 0.00002 -0.00008 0.00060 0.00051 -3.12216 + D129 -3.14030 -0.00002 0.00001 -0.00015 -0.00014 -3.14044 + D130 0.01905 -0.00001 -0.00004 0.00033 0.00029 0.01933 + D131 2.39588 0.00004 -0.00017 0.00920 0.00903 2.40491 + D132 -1.80267 0.00001 -0.00016 0.00918 0.00901 -1.79366 + D133 0.28907 0.00002 -0.00016 0.00904 0.00888 0.29795 + D134 -0.76422 0.00002 -0.00011 0.00869 0.00858 -0.75564 + D135 1.32042 -0.00001 -0.00010 0.00867 0.00857 1.32898 + D136 -2.87102 0.00000 -0.00010 0.00853 0.00843 -2.86259 + Item Value Threshold Converged? + Maximum Force 0.001143 0.000450 NO + RMS Force 0.000177 0.000300 YES + Maximum Displacement 0.804588 0.001800 NO + RMS Displacement 0.096856 0.001200 NO + Predicted change in Energy=-1.944026D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.758875 -1.647199 2.892413 + 2 6 0 -1.310196 -2.833978 2.424467 + 3 6 0 -1.046372 -3.255694 1.129804 + 4 6 0 -0.238291 -2.524656 0.250851 + 5 6 0 0.279470 -1.333259 0.751177 + 6 6 0 0.043404 -0.890245 2.049994 + 7 1 0 -0.947550 -1.305779 3.903950 + 8 1 0 -1.943652 -3.432986 3.069640 + 9 1 0 -1.462363 -4.181380 0.751424 + 10 1 0 0.474557 0.038825 2.403877 + 11 53 0 1.490431 0.005578 -0.391062 + 12 6 0 -0.001717 -3.109708 -1.169682 + 13 8 0 0.700017 -2.435754 -1.944285 + 14 8 0 -0.541984 -4.212467 -1.385884 + 15 6 0 0.022351 1.539196 -0.179248 + 16 6 0 -1.248215 1.501868 -0.591154 + 17 6 0 -2.199461 2.560890 -0.161180 + 18 6 0 -3.073669 3.166400 -1.067956 + 19 6 0 -2.235364 2.945941 1.181042 + 20 6 0 -3.948628 4.156439 -0.641708 + 21 1 0 -3.063094 2.865492 -2.109703 + 22 6 0 -3.116267 3.934016 1.606128 + 23 1 0 -1.584161 2.454257 1.895781 + 24 6 0 -3.973167 4.542628 0.696044 + 25 1 0 -4.615992 4.626589 -1.355667 + 26 1 0 -3.139464 4.219376 2.652178 + 27 1 0 -4.663711 5.310204 1.028068 + 28 6 0 -4.554921 -0.220179 -1.672464 + 29 6 0 -3.390338 -0.190881 -0.910411 + 30 6 0 -3.436555 -0.538370 0.437640 + 31 6 0 -4.645872 -0.895454 1.018589 + 32 6 0 -5.823938 -0.934769 0.269494 + 33 6 0 -5.755738 -0.599808 -1.083830 + 34 1 0 -4.528770 0.056331 -2.720934 + 35 1 0 -2.531498 -0.526683 1.034492 + 36 1 0 -4.669973 -1.159463 2.071492 + 37 1 0 -6.657802 -0.624497 -1.687519 + 38 16 0 -1.839744 0.232849 -1.686053 + 39 1 0 0.408064 2.389267 0.371272 + 40 6 0 -7.136438 -1.301208 0.906360 + 41 1 0 -7.700759 -0.400050 1.168983 + 42 1 0 -7.756468 -1.889010 0.225024 + 43 1 0 -6.985497 -1.876750 1.822268 + 44 16 0 3.757023 -1.977256 0.201134 + 45 6 0 4.845379 -0.581939 0.186341 + 46 6 0 5.190684 0.097965 1.364304 + 47 6 0 5.374469 -0.076330 -1.013130 + 48 6 0 6.029176 1.208430 1.344396 + 49 1 0 4.799174 -0.256024 2.312784 + 50 6 0 6.210932 1.034317 -1.026932 + 51 1 0 5.130204 -0.571230 -1.948013 + 52 6 0 6.556256 1.701661 0.150389 + 53 1 0 6.276923 1.701444 2.280777 + 54 1 0 6.603734 1.389600 -1.976279 + 55 6 0 7.443006 2.918862 0.123517 + 56 1 0 8.289236 2.779382 -0.555147 + 57 1 0 6.891690 3.800427 -0.221623 + 58 1 0 7.836929 3.143682 1.117683 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1603281 0.0608730 0.0511021 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 4973.7812104506 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 4973.7319247571 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 4973.7227567738 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.01D-06 NBF= 948 + NBsUse= 943 1.00D-06 EigRej= 9.73D-07 NBFU= 943 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999973 0.004035 -0.002404 0.005598 Ang= 0.84 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 67260675. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 753. + Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 783 763. + Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 753. + Iteration 1 A^-1*A deviation from orthogonality is 9.55D-13 for 2566 2498. + Error on total polarization charges = 0.07127 + SCF Done: E(RwB97XD) = -8986.03962449 A.U. after 16 cycles + NFock= 16 Conv=0.65D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.75 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000023439 0.000115125 0.000056113 + 2 6 0.000072061 -0.000331602 -0.000095269 + 3 6 0.000333716 -0.000054452 -0.000165180 + 4 6 0.000220132 -0.000057132 -0.000606773 + 5 6 0.000072370 0.000206689 0.000662483 + 6 6 -0.000298243 -0.000163092 0.000018506 + 7 1 0.000026644 -0.000001717 0.000011424 + 8 1 0.000015582 -0.000008519 -0.000005549 + 9 1 -0.000189632 -0.000097520 0.000096091 + 10 1 0.000118792 0.000080057 0.000116208 + 11 53 -0.000429277 -0.001177782 -0.000586682 + 12 6 -0.000109482 0.000137701 0.000149567 + 13 8 0.000874509 0.001325205 0.000253934 + 14 8 -0.000971360 -0.000285386 0.000501092 + 15 6 0.000105581 0.000304868 -0.000289271 + 16 6 -0.000204008 0.000110581 -0.000096555 + 17 6 -0.000059511 -0.000018391 0.000048369 + 18 6 0.000141866 -0.000013656 0.000046114 + 19 6 -0.000052763 -0.000095522 0.000009932 + 20 6 -0.000022994 -0.000012851 -0.000024715 + 21 1 -0.000007463 -0.000021371 -0.000029741 + 22 6 -0.000021606 -0.000010699 0.000000793 + 23 1 0.000043013 0.000019190 -0.000007271 + 24 6 0.000000252 0.000005357 -0.000003504 + 25 1 0.000011224 -0.000022058 -0.000017238 + 26 1 0.000007516 0.000005906 -0.000026023 + 27 1 -0.000005959 -0.000000974 -0.000029910 + 28 6 -0.000094344 0.000021627 0.000022558 + 29 6 -0.000120833 0.000007730 -0.000140931 + 30 6 -0.000092407 0.000074718 -0.000021662 + 31 6 0.000067309 0.000056027 -0.000015111 + 32 6 0.000058803 -0.000017105 0.000071073 + 33 6 0.000058740 0.000040435 -0.000095724 + 34 1 0.000016626 -0.000056443 -0.000010437 + 35 1 -0.000067478 0.000007028 -0.000054378 + 36 1 -0.000007639 0.000003532 -0.000005468 + 37 1 0.000002021 0.000006655 -0.000012537 + 38 16 0.000091231 -0.000030781 0.000149147 + 39 1 0.000084496 -0.000009105 0.000010771 + 40 6 -0.000076009 -0.000039533 0.000029794 + 41 1 0.000013370 -0.000001370 0.000016408 + 42 1 -0.000006386 0.000001265 0.000010366 + 43 1 -0.000008400 -0.000017136 -0.000011443 + 44 16 0.000519798 0.000075405 -0.000524916 + 45 6 0.000028427 -0.000216162 0.000616973 + 46 6 -0.000006647 -0.000024714 -0.000010097 + 47 6 -0.000022772 0.000080101 0.000040023 + 48 6 -0.000018153 0.000015379 -0.000041216 + 49 1 -0.000037677 -0.000033934 0.000029260 + 50 6 -0.000020429 -0.000023255 -0.000041529 + 51 1 0.000023558 0.000046374 0.000021930 + 52 6 -0.000009915 0.000043536 -0.000009971 + 53 1 -0.000009697 0.000023088 0.000027515 + 54 1 -0.000029400 -0.000010353 0.000016179 + 55 6 0.000015814 0.000002670 -0.000033281 + 56 1 -0.000011645 0.000019141 -0.000007272 + 57 1 -0.000008182 0.000007548 0.000014414 + 58 1 0.000020300 0.000009676 -0.000027384 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001325205 RMS 0.000223399 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002283190 RMS 0.000317723 + Search for a local minimum. + Step number 4 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 + DE= -2.65D-04 DEPred=-1.94D-04 R= 1.36D+00 + TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 8.4090D-02 1.2885D+00 + Trust test= 1.36D+00 RLast= 4.29D-01 DXMaxT set to 8.41D-02 + ITU= 1 0 0 0 + Eigenvalues --- -0.00333 -0.00083 -0.00006 0.00002 0.00133 + Eigenvalues --- 0.00312 0.00398 0.00753 0.00834 0.00940 + Eigenvalues --- 0.01146 0.01487 0.01499 0.01584 0.01645 + Eigenvalues --- 0.01663 0.01707 0.01737 0.01777 0.01779 + Eigenvalues --- 0.01797 0.01803 0.01843 0.01987 0.02075 + Eigenvalues --- 0.02093 0.02168 0.02252 0.02295 0.02325 + Eigenvalues --- 0.02378 0.02384 0.02420 0.02435 0.02541 + Eigenvalues --- 0.02571 0.02584 0.02594 0.02664 0.02708 + Eigenvalues --- 0.02728 0.02742 0.02768 0.02808 0.02875 + Eigenvalues --- 0.02906 0.02915 0.02924 0.03031 0.03912 + Eigenvalues --- 0.04353 0.05546 0.05602 0.05752 0.05764 + Eigenvalues --- 0.08328 0.08765 0.09766 0.10319 0.10745 + Eigenvalues --- 0.11081 0.11101 0.11286 0.11352 0.11360 + Eigenvalues --- 0.11494 0.11779 0.11783 0.11883 0.11939 + Eigenvalues --- 0.12069 0.12099 0.12180 0.12206 0.12269 + Eigenvalues --- 0.12556 0.12585 0.12645 0.12659 0.14036 + Eigenvalues --- 0.14225 0.14337 0.14522 0.14588 0.15318 + Eigenvalues --- 0.16491 0.16941 0.17251 0.17356 0.17637 + Eigenvalues --- 0.17794 0.17973 0.18161 0.18369 0.19157 + Eigenvalues --- 0.19262 0.19351 0.19421 0.19505 0.19524 + Eigenvalues --- 0.19619 0.19960 0.20016 0.20878 0.21569 + Eigenvalues --- 0.22611 0.23096 0.23857 0.25521 0.26361 + Eigenvalues --- 0.26851 0.28773 0.28810 0.29250 0.32312 + Eigenvalues --- 0.32359 0.32523 0.33387 0.33575 0.33604 + Eigenvalues --- 0.33982 0.34175 0.34513 0.34635 0.35412 + Eigenvalues --- 0.35713 0.35756 0.35767 0.35806 0.36005 + Eigenvalues --- 0.36019 0.36026 0.36075 0.36123 0.36142 + Eigenvalues --- 0.36180 0.36249 0.36276 0.36319 0.36331 + Eigenvalues --- 0.36488 0.36565 0.37832 0.38063 0.41101 + Eigenvalues --- 0.41501 0.41793 0.42174 0.42247 0.42618 + Eigenvalues --- 0.42702 0.44290 0.45601 0.46329 0.47028 + Eigenvalues --- 0.47614 0.47726 0.47884 0.48022 0.48157 + Eigenvalues --- 0.49533 0.50466 0.51383 0.51509 0.51720 + Eigenvalues --- 0.58518 0.63122 0.79499 + Eigenvalue 3 is -6.10D-05 should be greater than 0.000000 Eigenvector: + D132 D131 D133 D135 D134 + 1 0.42008 0.41708 0.41054 0.40117 0.39817 + D136 D37 D38 D130 D126 + 1 0.39163 -0.04082 -0.03472 0.02306 -0.02276 + Eigenvalue 4 is 2.38D-05 Eigenvector: + D99 D100 D102 D101 D103 + 1 -0.41879 -0.41287 -0.40828 -0.40766 -0.40236 + D104 D98 D94 D97 D92 + 1 -0.39715 -0.01389 0.01353 -0.01216 0.01209 + Use linear search instead of GDIIS. + RFO step: Lambda=-3.92205292D-03 EMin=-3.33331996D-03 + Skip linear search -- no minimum in search direction. + Maximum step size ( 0.084) exceeded in Quadratic search. + -- Step size scaled by 0.552 + Iteration 1 RMS(Cart)= 0.10876696 RMS(Int)= 0.00360976 + Iteration 2 RMS(Cart)= 0.00557706 RMS(Int)= 0.00005011 + Iteration 3 RMS(Cart)= 0.00003365 RMS(Int)= 0.00004404 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004404 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62623 0.00041 0.00000 0.00074 0.00073 2.62696 + R2 2.62277 0.00018 0.00000 0.00050 0.00050 2.62327 + R3 2.04874 0.00001 0.00000 -0.00001 -0.00001 2.04873 + R4 2.62094 -0.00001 0.00000 0.00030 0.00030 2.62124 + R5 2.04957 -0.00001 0.00000 0.00005 0.00005 2.04962 + R6 2.64560 -0.00017 0.00000 -0.00082 -0.00082 2.64477 + R7 2.04677 0.00012 0.00000 0.00047 0.00047 2.04724 + R8 2.63061 -0.00108 0.00000 -0.00069 -0.00069 2.62992 + R9 2.93740 -0.00128 0.00000 -0.00336 -0.00336 2.93403 + R10 2.63135 0.00003 0.00000 -0.00080 -0.00080 2.63055 + R11 4.03695 -0.00013 0.00000 -0.00675 -0.00675 4.03020 + R12 2.04780 0.00016 0.00000 0.00125 0.00125 2.04905 + R13 4.03186 0.00026 0.00000 -0.00287 -0.00287 4.02899 + R14 5.79988 0.00031 0.00000 0.06135 0.06135 5.86123 + R15 2.35015 0.00109 0.00000 0.00288 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-1.46556 0.00019 0.00000 0.03236 0.03236 -1.43320 + D107 -3.12248 0.00018 0.00000 0.01640 0.01641 -3.10607 + D108 0.02651 0.00012 0.00000 0.01118 0.01119 0.03770 + D109 -0.01316 0.00000 0.00000 0.00439 0.00439 -0.00877 + D110 3.13583 -0.00005 0.00000 -0.00084 -0.00084 3.13499 + D111 3.12166 -0.00017 0.00000 -0.01643 -0.01641 3.10524 + D112 -0.02958 -0.00011 0.00000 -0.01095 -0.01094 -0.04052 + D113 0.01225 -0.00001 0.00000 -0.00453 -0.00453 0.00772 + D114 -3.13899 0.00005 0.00000 0.00095 0.00095 -3.13805 + D115 0.00849 0.00001 0.00000 -0.00145 -0.00145 0.00704 + D116 -3.13409 -0.00003 0.00000 -0.00319 -0.00320 -3.13729 + D117 -3.14052 0.00006 0.00000 0.00379 0.00379 -3.13673 + D118 0.00009 0.00002 0.00000 0.00204 0.00204 0.00213 + D119 -0.00662 -0.00000 0.00000 0.00175 0.00175 -0.00487 + D120 3.13507 0.00003 0.00000 0.00331 0.00331 3.13838 + D121 -3.13854 -0.00006 0.00000 -0.00375 -0.00374 3.14090 + D122 0.00315 -0.00002 0.00000 -0.00219 -0.00218 0.00097 + D123 -0.00217 -0.00002 0.00000 -0.00148 -0.00148 -0.00365 + D124 3.12116 -0.00004 0.00000 -0.00341 -0.00341 3.11775 + D125 3.14041 0.00002 0.00000 0.00027 0.00027 3.14068 + D126 -0.01944 0.00001 0.00000 -0.00166 -0.00166 -0.02110 + D127 0.00126 0.00001 0.00000 0.00133 0.00134 0.00259 + D128 -3.12216 0.00003 0.00000 0.00324 0.00324 -3.11893 + D129 -3.14044 -0.00002 0.00000 -0.00023 -0.00023 -3.14066 + D130 0.01933 -0.00001 0.00000 0.00167 0.00167 0.02100 + D131 2.40491 0.00004 0.00000 -0.00123 -0.00123 2.40367 + D132 -1.79366 0.00002 0.00000 -0.00160 -0.00160 -1.79526 + D133 0.29795 0.00002 0.00000 -0.00161 -0.00161 0.29635 + D134 -0.75564 0.00002 0.00000 -0.00324 -0.00324 -0.75887 + D135 1.32898 0.00000 0.00000 -0.00361 -0.00361 1.32538 + D136 -2.86259 0.00001 0.00000 -0.00361 -0.00361 -2.86620 + Item Value Threshold Converged? + Maximum Force 0.002283 0.000450 NO + RMS Force 0.000318 0.000300 NO + Maximum Displacement 0.624253 0.001800 NO + RMS Displacement 0.110725 0.001200 NO + Predicted change in Energy=-7.013012D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.706185 -1.723744 2.887328 + 2 6 0 -1.335787 -2.857972 2.387748 + 3 6 0 -1.145228 -3.231369 1.065513 + 4 6 0 -0.323908 -2.507714 0.193442 + 5 6 0 0.280729 -1.374590 0.729411 + 6 6 0 0.107995 -0.972458 2.050844 + 7 1 0 -0.842900 -1.419174 3.918789 + 8 1 0 -1.978572 -3.451269 3.029003 + 9 1 0 -1.634651 -4.108625 0.659871 + 10 1 0 0.602051 -0.083004 2.425691 + 11 53 0 1.519641 -0.062675 -0.407401 + 12 6 0 -0.172000 -3.027823 -1.261567 + 13 8 0 0.671215 -2.454412 -1.976151 + 14 8 0 -0.911454 -3.985832 -1.561765 + 15 6 0 0.083970 1.501900 -0.216129 + 16 6 0 -1.192810 1.482083 -0.610428 + 17 6 0 -2.115465 2.569238 -0.188378 + 18 6 0 -2.995394 3.168340 -1.093722 + 19 6 0 -2.120489 2.985987 1.144778 + 20 6 0 -3.846316 4.182474 -0.675758 + 21 1 0 -3.009300 2.842422 -2.127866 + 22 6 0 -2.976961 3.998723 1.561640 + 23 1 0 -1.465013 2.499471 1.859246 + 24 6 0 -3.840167 4.600150 0.652671 + 25 1 0 -4.518923 4.646538 -1.388740 + 26 1 0 -2.976633 4.308978 2.600794 + 27 1 0 -4.512114 5.386643 0.978521 + 28 6 0 -4.543521 -0.235060 -1.616475 + 29 6 0 -3.374638 -0.171366 -0.863225 + 30 6 0 -3.413921 -0.452167 0.500493 + 31 6 0 -4.620444 -0.778669 1.104614 + 32 6 0 -5.802561 -0.853584 0.364844 + 33 6 0 -5.741395 -0.584206 -1.003607 + 34 1 0 -4.522744 -0.009869 -2.677362 + 35 1 0 -2.505412 -0.413798 1.091006 + 36 1 0 -4.639173 -0.990949 2.169238 + 37 1 0 -6.646598 -0.636598 -1.600772 + 38 16 0 -1.828767 0.205936 -1.670845 + 39 1 0 0.495447 2.354785 0.310685 + 40 6 0 -7.111556 -1.188686 1.026296 + 41 1 0 -7.673492 -0.275879 1.251017 + 42 1 0 -7.736526 -1.806860 0.377129 + 43 1 0 -6.955090 -1.721576 1.966787 + 44 16 0 3.797219 -2.056975 0.267519 + 45 6 0 4.839721 -0.627351 0.233455 + 46 6 0 5.167729 0.079216 1.400685 + 47 6 0 5.336005 -0.111353 -0.976002 + 48 6 0 5.954176 1.226842 1.360322 + 49 1 0 4.800184 -0.280403 2.356737 + 50 6 0 6.120105 1.036173 -1.010355 + 51 1 0 5.103408 -0.624909 -1.903746 + 52 6 0 6.445604 1.731970 0.156033 + 53 1 0 6.187387 1.740939 2.289147 + 54 1 0 6.485541 1.398822 -1.967834 + 55 6 0 7.271631 2.990571 0.105911 + 56 1 0 8.117777 2.884024 -0.578828 + 57 1 0 6.674764 3.839532 -0.245282 + 58 1 0 7.662772 3.247756 1.093303 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1599251 0.0617833 0.0518021 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 4986.9736031327 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 4986.9240878217 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 4986.9147436665 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.01D-06 NBF= 948 + NBsUse= 943 1.00D-06 EigRej= 9.78D-07 NBFU= 943 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999984 0.000144 -0.001887 0.005260 Ang= 0.64 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 67090323. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 832. + Iteration 1 A*A^-1 deviation from orthogonality is 6.17D-15 for 2848 824. + Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 4711. + Iteration 1 A^-1*A deviation from orthogonality is 9.74D-14 for 2619 2615. + Error on total polarization charges = 0.07103 + SCF Done: E(RwB97XD) = -8986.04013071 A.U. after 16 cycles + NFock= 16 Conv=0.82D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.86 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000079744 0.000152183 -0.000139636 + 2 6 -0.000127155 -0.000084809 -0.000030752 + 3 6 0.000468087 -0.000349405 -0.000091988 + 4 6 0.000074927 -0.000061084 -0.000299776 + 5 6 0.000005287 -0.000049313 0.000129968 + 6 6 -0.000097715 -0.000035173 0.000156841 + 7 1 -0.000030744 -0.000024454 -0.000001007 + 8 1 0.000023202 -0.000003920 0.000012543 + 9 1 -0.000111262 0.000056348 0.000180721 + 10 1 -0.000277082 -0.000270057 0.000034862 + 11 53 -0.001080558 -0.000209710 -0.000332055 + 12 6 -0.000327457 0.000064385 -0.000209054 + 13 8 0.000581510 -0.000247832 0.001075572 + 14 8 -0.000536872 0.000340779 0.000098542 + 15 6 0.000324779 0.000365562 -0.000302409 + 16 6 -0.000145935 -0.000010457 0.000019022 + 17 6 0.000011704 0.000103521 0.000009426 + 18 6 0.000063799 0.000002147 0.000000961 + 19 6 -0.000046667 -0.000065052 -0.000000932 + 20 6 0.000028464 -0.000003425 0.000004556 + 21 1 0.000030839 -0.000012909 -0.000038408 + 22 6 -0.000000742 -0.000005282 -0.000000981 + 23 1 0.000007144 0.000027326 0.000024792 + 24 6 -0.000020585 0.000013585 0.000017738 + 25 1 0.000008172 -0.000002130 -0.000012069 + 26 1 0.000010847 0.000004890 -0.000007489 + 27 1 0.000001470 0.000004755 -0.000010632 + 28 6 -0.000015146 -0.000047609 -0.000038151 + 29 6 0.000032873 -0.000075361 0.000007666 + 30 6 -0.000005882 0.000039674 -0.000049256 + 31 6 0.000013538 0.000046795 0.000001995 + 32 6 -0.000002422 0.000007699 -0.000080044 + 33 6 -0.000009404 -0.000000904 0.000073678 + 34 1 -0.000020420 -0.000064145 0.000027225 + 35 1 0.000153846 -0.000103384 0.000107146 + 36 1 0.000015177 -0.000012550 -0.000001385 + 37 1 -0.000021226 -0.000010645 0.000011841 + 38 16 0.000163227 0.000293682 -0.000086750 + 39 1 0.000070809 0.000011453 -0.000021002 + 40 6 0.000021152 -0.000005430 -0.000007496 + 41 1 0.000006491 0.000013658 0.000003183 + 42 1 0.000002016 0.000030538 -0.000024705 + 43 1 -0.000002116 -0.000018391 -0.000012460 + 44 16 0.000691825 0.000436588 -0.000539792 + 45 6 -0.000040005 -0.000051618 0.000219861 + 46 6 -0.000053908 -0.000162152 0.000028433 + 47 6 -0.000149964 -0.000078209 -0.000010170 + 48 6 0.000046193 0.000054516 0.000050668 + 49 1 0.000015222 0.000017838 0.000000150 + 50 6 0.000100289 0.000053124 -0.000012988 + 51 1 0.000037883 -0.000012799 -0.000005338 + 52 6 -0.000006407 -0.000033348 -0.000000511 + 53 1 0.000020586 0.000010264 -0.000000135 + 54 1 0.000015972 0.000003722 0.000041293 + 55 6 0.000002113 -0.000007083 0.000007864 + 56 1 -0.000010189 -0.000002888 0.000002007 + 57 1 0.000001410 -0.000005475 0.000017527 + 58 1 0.000009263 -0.000028029 0.000001289 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001080558 RMS 0.000184391 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001131405 RMS 0.000221617 + Search for a local minimum. + Step number 5 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 4 5 + DE= -5.06D-04 DEPred=-7.01D-04 R= 7.22D-01 + TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 1.4142D-01 1.1155D+00 + Trust test= 7.22D-01 RLast= 3.72D-01 DXMaxT set to 1.41D-01 + ITU= 1 1 0 0 0 + Use linear search instead of GDIIS. + Linear search step of 0.147 exceeds DXMaxT= 0.141 but not scaled. + Quartic linear search produced a step of 1.74811. + Iteration 1 RMS(Cart)= 0.18351642 RMS(Int)= 0.01196935 + Iteration 2 RMS(Cart)= 0.02187650 RMS(Int)= 0.00076944 + Iteration 3 RMS(Cart)= 0.00085217 RMS(Int)= 0.00021412 + Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00021412 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021412 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62696 -0.00004 0.00128 0.00000 0.00127 2.62822 + R2 2.62327 -0.00007 0.00087 0.00000 0.00086 2.62413 + R3 2.04873 -0.00000 -0.00001 0.00000 -0.00001 2.04872 + R4 2.62124 -0.00018 0.00053 0.00000 0.00052 2.62176 + R5 2.04962 -0.00001 0.00009 0.00000 0.00009 2.04971 + R6 2.64477 -0.00001 -0.00144 0.00000 -0.00143 2.64334 + R7 2.04724 -0.00007 0.00083 0.00000 0.00083 2.04807 + R8 2.62992 -0.00005 -0.00120 0.00000 -0.00119 2.62874 + R9 2.93403 -0.00099 -0.00588 0.00000 -0.00588 2.92815 + R10 2.63055 0.00020 -0.00140 0.00000 -0.00139 2.62916 + R11 4.03020 0.00094 -0.01181 0.00000 -0.01181 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Item Value Threshold Converged? + Maximum Force 0.001131 0.000450 NO + RMS Force 0.000222 0.000300 YES + Maximum Displacement 0.908449 0.001800 NO + RMS Displacement 0.195687 0.001200 NO + Predicted change in Energy=-4.403246D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.616721 -1.905421 2.853518 + 2 6 0 -1.370921 -2.932827 2.296803 + 3 6 0 -1.297027 -3.193502 0.936143 + 4 6 0 -0.453881 -2.472201 0.084407 + 5 6 0 0.288944 -1.459013 0.681680 + 6 6 0 0.217016 -1.152828 2.036953 + 7 1 0 -0.671300 -1.685517 3.913715 + 8 1 0 -2.028703 -3.525124 2.923695 + 9 1 0 -1.903256 -3.970695 0.485517 + 10 1 0 0.811199 -0.343687 2.449836 + 11 53 0 1.568264 -0.177042 -0.432612 + 12 6 0 -0.434160 -2.847532 -1.418831 + 13 8 0 0.586023 -2.525817 -2.061327 + 14 8 0 -1.442748 -3.457860 -1.824925 + 15 6 0 0.184180 1.432594 -0.266196 + 16 6 0 -1.101715 1.443610 -0.631570 + 17 6 0 -1.977399 2.571495 -0.216272 + 18 6 0 -2.868802 3.165401 -1.113509 + 19 6 0 -1.929966 3.029485 1.102370 + 20 6 0 -3.680771 4.213745 -0.702920 + 21 1 0 -2.924322 2.806776 -2.135337 + 22 6 0 -2.746755 4.077377 1.511861 + 23 1 0 -1.265803 2.547173 1.811822 + 24 6 0 -3.622514 4.672374 0.610583 + 25 1 0 -4.363744 4.672018 -1.409702 + 26 1 0 -2.706420 4.420154 2.539879 + 27 1 0 -4.264312 5.485763 0.931134 + 28 6 0 -4.520205 -0.263135 -1.518867 + 29 6 0 -3.343259 -0.141848 -0.785636 + 30 6 0 -3.367025 -0.317845 0.595872 + 31 6 0 -4.565929 -0.600210 1.236045 + 32 6 0 -5.755587 -0.734951 0.517445 + 33 6 0 -5.710063 -0.568248 -0.868266 + 34 1 0 -4.511503 -0.118567 -2.594036 + 35 1 0 -2.451988 -0.234804 1.171636 + 36 1 0 -4.572660 -0.731253 2.313788 + 37 1 0 -6.621188 -0.667042 -1.450322 + 38 16 0 -1.809120 0.165914 -1.642348 + 39 1 0 0.636671 2.284909 0.226458 + 40 6 0 -7.055563 -1.025431 1.217641 + 41 1 0 -7.617954 -0.100630 1.384683 + 42 1 0 -7.686570 -1.690264 0.622717 + 43 1 0 -6.885261 -1.489746 2.191544 + 44 16 0 3.878166 -2.176395 0.368852 + 45 6 0 4.827292 -0.683986 0.306155 + 46 6 0 5.121638 0.062466 1.457549 + 47 6 0 5.256527 -0.143325 -0.918835 + 48 6 0 5.804294 1.273689 1.386148 + 49 1 0 4.802889 -0.312173 2.425498 + 50 6 0 5.936362 1.067174 -0.984368 + 51 1 0 5.046288 -0.684252 -1.836259 + 52 6 0 6.223430 1.805292 0.165875 + 53 1 0 6.009633 1.818686 2.304012 + 54 1 0 6.246655 1.447066 -1.954575 + 55 6 0 6.928888 3.133622 0.080578 + 56 1 0 7.768484 3.094245 -0.619264 + 57 1 0 6.249607 3.917761 -0.271822 + 58 1 0 7.312795 3.443387 1.055630 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1594273 0.0634984 0.0531388 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5012.9552892798 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5012.9052511919 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5012.8956164955 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.01D-06 NBF= 948 + NBsUse= 944 1.00D-06 EigRej= 8.52D-07 NBFU= 944 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999964 -0.003138 -0.003502 0.007125 Ang= -0.98 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 67801548. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.17D-14 for 159. + Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 4745 80. + Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 1757. + Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 3237 3017. + Error on total polarization charges = 0.07062 + SCF Done: E(RwB97XD) = -8986.03999914 A.U. after 18 cycles + NFock= 18 Conv=0.72D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.05 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000388477 0.000289645 -0.000405976 + 2 6 -0.000559406 0.000126243 0.000094912 + 3 6 0.000570316 -0.000802277 -0.000633804 + 4 6 -0.000044076 -0.000217376 -0.000373509 + 5 6 -0.000395559 0.000129057 -0.000562422 + 6 6 0.000535809 -0.000335068 0.000658946 + 7 1 -0.000133520 -0.000059313 -0.000032415 + 8 1 0.000010242 0.000017650 0.000024305 + 9 1 -0.000111862 -0.000049248 0.000596976 + 10 1 -0.001089285 -0.001011511 0.000038134 + 11 53 -0.001647191 0.001459281 -0.000342846 + 12 6 -0.000431569 -0.000910902 -0.000628957 + 13 8 -0.000850082 -0.001452347 0.002026915 + 14 8 0.001222234 0.000107588 0.000448062 + 15 6 -0.000127710 0.000358255 -0.000532599 + 16 6 -0.000464780 0.000012870 -0.000143507 + 17 6 0.000280514 0.000365082 0.000127569 + 18 6 -0.000120910 0.000020163 -0.000062417 + 19 6 -0.000033805 0.000059525 -0.000050559 + 20 6 0.000116341 0.000022638 0.000062692 + 21 1 0.000086300 0.000020652 -0.000033679 + 22 6 0.000028298 0.000010497 0.000000736 + 23 1 -0.000100048 0.000123935 0.000039482 + 24 6 -0.000045542 0.000061663 0.000043369 + 25 1 0.000003402 0.000035813 -0.000007292 + 26 1 0.000015438 -0.000003472 0.000049307 + 27 1 0.000011653 0.000010111 0.000027713 + 28 6 0.000209098 -0.000167019 -0.000071122 + 29 6 0.000633377 0.000042274 0.000235818 + 30 6 0.000104415 -0.000223958 -0.000226296 + 31 6 -0.000113372 0.000023260 0.000052010 + 32 6 -0.000135252 0.000009535 -0.000324902 + 33 6 -0.000110063 0.000010944 0.000334381 + 34 1 -0.000077139 -0.000100673 0.000118426 + 35 1 0.000320149 -0.000283351 0.000304189 + 36 1 0.000029530 -0.000048408 0.000007414 + 37 1 -0.000074436 -0.000063909 0.000060433 + 38 16 0.000504989 0.001708785 -0.000095579 + 39 1 0.000177523 -0.000077254 -0.000020489 + 40 6 0.000178900 0.000068484 -0.000054733 + 41 1 -0.000013190 0.000028287 -0.000032699 + 42 1 0.000012205 0.000069325 -0.000094241 + 43 1 0.000004216 -0.000022160 -0.000013850 + 44 16 0.000895499 0.001162486 -0.000523012 + 45 6 -0.000125085 0.000409911 -0.000488632 + 46 6 -0.000019461 -0.000387915 0.000134965 + 47 6 -0.000129545 -0.000364276 -0.000055986 + 48 6 0.000078166 0.000010675 0.000185907 + 49 1 0.000093358 0.000094883 -0.000047734 + 50 6 0.000217412 0.000118248 0.000033643 + 51 1 0.000077604 -0.000107604 -0.000058517 + 52 6 0.000011259 -0.000141161 0.000009390 + 53 1 0.000063410 -0.000022493 -0.000039923 + 54 1 0.000082308 0.000030900 0.000068359 + 55 6 -0.000045375 -0.000022279 0.000075785 + 56 1 0.000007147 -0.000036708 0.000030675 + 57 1 0.000022232 -0.000027138 0.000019658 + 58 1 0.000006441 -0.000080840 0.000047526 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002026915 RMS 0.000416043 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005762340 RMS 0.000883507 + Search for a local minimum. + Step number 6 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 5 6 + ITU= 0 1 1 0 0 0 + Eigenvalues --- -0.00142 -0.00006 0.00002 0.00134 0.00246 + Eigenvalues --- 0.00312 0.00514 0.00817 0.00859 0.01025 + Eigenvalues --- 0.01164 0.01488 0.01510 0.01587 0.01647 + Eigenvalues --- 0.01668 0.01720 0.01740 0.01777 0.01779 + Eigenvalues --- 0.01797 0.01803 0.01844 0.01988 0.02075 + Eigenvalues --- 0.02093 0.02168 0.02256 0.02296 0.02356 + Eigenvalues --- 0.02378 0.02384 0.02424 0.02462 0.02559 + Eigenvalues --- 0.02572 0.02594 0.02636 0.02705 0.02721 + Eigenvalues --- 0.02735 0.02761 0.02804 0.02820 0.02876 + Eigenvalues --- 0.02907 0.02920 0.02938 0.03274 0.03989 + Eigenvalues --- 0.04422 0.05546 0.05602 0.05752 0.05764 + Eigenvalues --- 0.08623 0.09702 0.10090 0.10397 0.10745 + Eigenvalues --- 0.11081 0.11109 0.11286 0.11353 0.11360 + Eigenvalues --- 0.11494 0.11779 0.11783 0.11883 0.12017 + Eigenvalues --- 0.12099 0.12129 0.12180 0.12207 0.12296 + Eigenvalues --- 0.12556 0.12585 0.12656 0.12880 0.14157 + Eigenvalues --- 0.14226 0.14337 0.14522 0.14588 0.15362 + Eigenvalues --- 0.16657 0.16942 0.17347 0.17444 0.17646 + Eigenvalues --- 0.17825 0.18084 0.18165 0.18376 0.19211 + Eigenvalues --- 0.19267 0.19379 0.19421 0.19516 0.19527 + Eigenvalues --- 0.19627 0.19959 0.20019 0.20971 0.21584 + Eigenvalues --- 0.22660 0.23343 0.24003 0.25522 0.26385 + Eigenvalues --- 0.26898 0.28794 0.28815 0.29298 0.32318 + Eigenvalues --- 0.32371 0.32736 0.33389 0.33603 0.33982 + Eigenvalues --- 0.34174 0.34419 0.34514 0.34636 0.35414 + Eigenvalues --- 0.35713 0.35764 0.35806 0.35901 0.36009 + Eigenvalues --- 0.36019 0.36026 0.36100 0.36124 0.36149 + Eigenvalues --- 0.36248 0.36270 0.36286 0.36336 0.36378 + Eigenvalues --- 0.36546 0.36592 0.37983 0.38094 0.41127 + Eigenvalues --- 0.41501 0.41915 0.42236 0.42276 0.42641 + Eigenvalues --- 0.42739 0.44719 0.46320 0.46791 0.47035 + Eigenvalues --- 0.47634 0.47734 0.47885 0.48029 0.48329 + Eigenvalues --- 0.50467 0.50932 0.51464 0.51719 0.52215 + Eigenvalues --- 0.58526 0.63166 0.80015 + Eigenvalue 2 is -6.10D-05 should be greater than 0.000000 Eigenvector: + D132 D131 D133 D135 D134 + 1 -0.42015 -0.41710 -0.41061 -0.40152 -0.39847 + D136 D38 D37 D130 D126 + 1 -0.39198 0.04097 0.04016 -0.02279 0.02250 + Eigenvalue 3 is 2.38D-05 Eigenvector: + D99 D100 D102 D101 D103 + 1 0.41878 0.41284 0.40829 0.40765 0.40234 + D104 D98 D94 D97 D92 + 1 0.39715 0.01384 -0.01349 0.01212 -0.01202 + Use linear search instead of GDIIS. + RFO step: Lambda=-2.43244833D-03 EMin=-1.42424173D-03 + Quartic linear search produced a step of -0.45843. + Maximum step size ( 0.141) exceeded in Quadratic search. + -- Step size scaled by 0.876 + Iteration 1 RMS(Cart)= 0.23851882 RMS(Int)= 0.02193505 + Iteration 2 RMS(Cart)= 0.22019252 RMS(Int)= 0.00693344 + Iteration 3 RMS(Cart)= 0.05814385 RMS(Int)= 0.00031984 + Iteration 4 RMS(Cart)= 0.00088332 RMS(Int)= 0.00008673 + Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00008673 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62822 -0.00072 -0.00058 0.00097 0.00038 2.62860 + R2 2.62413 -0.00046 -0.00040 -0.00065 -0.00105 2.62308 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-0.01065 + D110 3.13350 0.00024 0.00068 0.00122 0.00185 3.13535 + D111 3.07662 0.00072 0.01312 0.02291 0.03616 3.11278 + D112 -0.05958 0.00046 0.00874 0.01168 0.02052 -0.03906 + D113 -0.00021 0.00001 0.00364 0.00608 0.00969 0.00948 + D114 -3.13641 -0.00026 -0.00075 -0.00516 -0.00595 3.14082 + D115 0.00450 -0.00006 0.00116 0.00234 0.00352 0.00802 + D116 3.14031 0.00011 0.00256 0.00468 0.00724 -3.13564 + D117 -3.13009 -0.00028 -0.00304 -0.00490 -0.00791 -3.13800 + D118 0.00571 -0.00011 -0.00164 -0.00256 -0.00419 0.00152 + D119 -0.00180 0.00001 -0.00141 -0.00245 -0.00383 -0.00563 + D120 -3.13902 -0.00013 -0.00265 -0.00571 -0.00836 3.13580 + D121 3.13439 0.00027 0.00299 0.00881 0.01184 -3.13696 + D122 -0.00284 0.00013 0.00174 0.00555 0.00731 0.00447 + D123 -0.00626 0.00007 0.00119 0.00154 0.00272 -0.00354 + D124 3.11177 0.00016 0.00274 0.00618 0.00890 3.12067 + D125 3.14114 -0.00010 -0.00021 -0.00082 -0.00102 3.14012 + D126 -0.02401 -0.00001 0.00133 0.00382 0.00516 -0.01885 + D127 0.00493 -0.00005 -0.00107 -0.00148 -0.00256 0.00237 + D128 -3.11328 -0.00012 -0.00259 -0.00603 -0.00863 -3.12191 + D129 -3.14105 0.00010 0.00018 0.00180 0.00199 -3.13906 + D130 0.02393 0.00002 -0.00134 -0.00275 -0.00409 0.01984 + D131 2.40152 -0.00009 0.00099 0.00061 0.00160 2.40312 + D132 -1.79806 -0.00003 0.00128 0.00184 0.00312 -1.79494 + D133 0.29354 -0.00002 0.00129 0.00176 0.00305 0.29658 + D134 -0.76453 0.00000 0.00259 0.00541 0.00800 -0.75652 + D135 1.31907 0.00006 0.00289 0.00664 0.00953 1.32860 + D136 -2.87251 0.00007 0.00289 0.00656 0.00945 -2.86306 + Item Value Threshold Converged? + Maximum Force 0.005762 0.000450 NO + RMS Force 0.000884 0.000300 NO + Maximum Displacement 2.012290 0.001800 NO + RMS Displacement 0.447307 0.001200 NO + Predicted change in Energy=-2.140415D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.121193 -1.239049 2.976338 + 2 6 0 -0.874396 -2.391482 2.777709 + 3 6 0 -0.950001 -2.960658 1.515728 + 4 6 0 -0.264692 -2.430407 0.416880 + 5 6 0 0.478058 -1.278426 0.654310 + 6 6 0 0.555894 -0.672406 1.905254 + 7 1 0 -0.055626 -0.779598 3.956156 + 8 1 0 -1.411681 -2.840550 3.605928 + 9 1 0 -1.559035 -3.840898 1.348527 + 10 1 0 1.143040 0.228641 2.046873 + 11 53 0 1.479003 -0.196010 -0.895514 + 12 6 0 -0.393831 -3.150872 -0.938444 + 13 8 0 0.548873 -2.969914 -1.736059 + 14 8 0 -1.414919 -3.854583 -1.075476 + 15 6 0 0.053570 1.377228 -0.664534 + 16 6 0 -1.263161 1.316292 -0.878310 + 17 6 0 -2.130861 2.452232 -0.469513 + 18 6 0 -3.113427 2.957014 -1.324259 + 19 6 0 -1.975792 3.013171 0.799925 + 20 6 0 -3.910969 4.020009 -0.922868 + 21 1 0 -3.249334 2.520068 -2.307506 + 22 6 0 -2.778967 4.074709 1.201262 + 23 1 0 -1.235545 2.603320 1.478891 + 24 6 0 -3.746903 4.581069 0.341048 + 25 1 0 -4.664636 4.410018 -1.597984 + 26 1 0 -2.653766 4.498624 2.191432 + 27 1 0 -4.376705 5.406323 0.655008 + 28 6 0 -4.713598 -0.440701 -1.279583 + 29 6 0 -3.469469 -0.303900 -0.670540 + 30 6 0 -3.364227 -0.381869 0.716276 + 31 6 0 -4.504112 -0.576193 1.484634 + 32 6 0 -5.760686 -0.718790 0.892076 + 33 6 0 -5.843614 -0.655217 -0.500173 + 34 1 0 -4.802896 -0.374262 -2.358473 + 35 1 0 -2.396073 -0.288431 1.198078 + 36 1 0 -4.411761 -0.629431 2.564941 + 37 1 0 -6.808747 -0.763729 -0.985519 + 38 16 0 -2.019842 -0.074469 -1.684299 + 39 1 0 0.521969 2.286489 -0.306075 + 40 6 0 -6.997687 -0.908350 1.727657 + 41 1 0 -7.507857 0.048594 1.881092 + 42 1 0 -7.705212 -1.582777 1.239200 + 43 1 0 -6.753239 -1.315256 2.711307 + 44 16 0 3.926679 -2.015148 -0.281118 + 45 6 0 4.852517 -0.558393 0.095780 + 46 6 0 5.013665 -0.111864 1.417173 + 47 6 0 5.423681 0.236975 -0.911433 + 48 6 0 5.714953 1.052396 1.712577 + 49 1 0 4.582713 -0.693819 2.226094 + 50 6 0 6.122988 1.401422 -0.610493 + 51 1 0 5.324236 -0.070560 -1.947906 + 52 6 0 6.283144 1.835948 0.706613 + 53 1 0 5.820363 1.358545 2.750334 + 54 1 0 6.553822 1.984714 -1.420228 + 55 6 0 7.020117 3.111083 1.022536 + 56 1 0 7.933800 3.199752 0.428068 + 57 1 0 6.402573 3.988765 0.802208 + 58 1 0 7.295404 3.158033 2.078994 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1577893 0.0615740 0.0528184 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 4984.8401350143 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 4984.7904286737 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 4984.7808990710 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.01D-06 NBF= 948 + NBsUse= 943 1.00D-06 EigRej= 9.10D-07 NBFU= 943 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999422 0.031783 -0.011848 -0.002074 Ang= 3.89 deg. + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999391 0.032019 -0.010027 -0.009572 Ang= 4.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 66863523. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.89D-14 for 189. + Iteration 1 A*A^-1 deviation from orthogonality is 6.65D-15 for 1416 842. + Iteration 1 A^-1*A deviation from unit magnitude is 1.71D-14 for 189. + Iteration 1 A^-1*A deviation from orthogonality is 9.61D-15 for 1150 1099. + Error on total polarization charges = 0.07079 + SCF Done: E(RwB97XD) = -8986.04098889 A.U. after 18 cycles + NFock= 18 Conv=0.75D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.98 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000225937 -0.000420022 -0.000056249 + 2 6 -0.000079965 0.000786495 0.000248432 + 3 6 0.000526660 -0.000323252 0.000608010 + 4 6 -0.001036998 0.000824806 0.000747143 + 5 6 0.000037023 0.000569583 0.001403261 + 6 6 0.000906631 0.000529265 0.000047651 + 7 1 -0.000009073 0.000040425 -0.000047033 + 8 1 -0.000000562 0.000011804 0.000028569 + 9 1 0.000296710 -0.000103989 -0.000629983 + 10 1 -0.000792581 -0.000425500 0.000028456 + 11 53 -0.002895445 -0.001893588 0.002390482 + 12 6 -0.000258451 0.000272374 -0.000266783 + 13 8 -0.001929892 -0.001537459 -0.001213231 + 14 8 0.002760793 0.000737343 -0.001197108 + 15 6 0.001780526 0.001755247 -0.001618491 + 16 6 -0.000242700 -0.000275242 -0.000639427 + 17 6 0.000140092 0.000024151 0.000187171 + 18 6 -0.000294453 0.000182350 -0.000318618 + 19 6 0.000051283 0.000089420 -0.000115748 + 20 6 0.000099592 -0.000017676 0.000105003 + 21 1 -0.000023728 -0.000026792 0.000029727 + 22 6 0.000026692 -0.000024776 -0.000052551 + 23 1 -0.000078167 -0.000056910 -0.000003990 + 24 6 -0.000038512 0.000071070 -0.000027070 + 25 1 -0.000043661 0.000065993 -0.000014510 + 26 1 -0.000011856 0.000021502 0.000106406 + 27 1 0.000000865 -0.000015037 0.000042442 + 28 6 0.000506784 0.000184651 -0.000079084 + 29 6 0.000235664 -0.000173992 0.000128963 + 30 6 0.000453971 -0.000208358 0.000180728 + 31 6 -0.000199212 -0.000181356 0.000041970 + 32 6 -0.000277252 0.000051469 -0.000259999 + 33 6 -0.000197890 -0.000284021 0.000276739 + 34 1 -0.000194569 0.000030950 -0.000023237 + 35 1 -0.000144857 -0.000025218 -0.000171629 + 36 1 0.000038350 -0.000037658 0.000119477 + 37 1 -0.000025038 -0.000108256 0.000108343 + 38 16 0.000868907 0.000406687 0.000133108 + 39 1 -0.000029424 -0.000298185 0.000267736 + 40 6 0.000308285 0.000082709 -0.000018259 + 41 1 0.000005089 -0.000019195 0.000022636 + 42 1 -0.000006374 0.000030574 0.000006784 + 43 1 0.000017273 -0.000014899 0.000030826 + 44 16 -0.000074455 -0.001149924 -0.001426511 + 45 6 -0.000570843 0.000808616 0.001121573 + 46 6 -0.000037457 -0.000410104 0.000015307 + 47 6 0.000442069 0.000252364 -0.000211901 + 48 6 0.000057577 0.000467952 -0.000027785 + 49 1 0.000008435 0.000096229 0.000015437 + 50 6 -0.000287940 -0.000276742 -0.000106462 + 51 1 -0.000072464 0.000037518 0.000031122 + 52 6 0.000022579 -0.000146863 0.000358217 + 53 1 -0.000017961 -0.000063250 -0.000098733 + 54 1 0.000017787 0.000019353 -0.000115701 + 55 6 -0.000001072 0.000023289 -0.000042508 + 56 1 0.000027679 0.000048912 -0.000001795 + 57 1 -0.000015227 0.000012144 -0.000039358 + 58 1 0.000024823 -0.000016980 -0.000007966 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002895445 RMS 0.000599980 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004393729 RMS 0.000715214 + Search for a local minimum. + Step number 7 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 5 7 + DE= -8.58D-04 DEPred=-2.14D-03 R= 4.01D-01 + Trust test= 4.01D-01 RLast= 9.20D-01 DXMaxT set to 1.41D-01 + ITU= 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00786 -0.00006 0.00002 0.00107 0.00196 + Eigenvalues --- 0.00352 0.00487 0.00811 0.00847 0.01066 + Eigenvalues --- 0.01166 0.01510 0.01524 0.01587 0.01648 + Eigenvalues --- 0.01668 0.01738 0.01763 0.01777 0.01785 + Eigenvalues --- 0.01802 0.01805 0.01844 0.02063 0.02075 + Eigenvalues --- 0.02094 0.02218 0.02256 0.02299 0.02364 + Eigenvalues --- 0.02383 0.02385 0.02424 0.02552 0.02559 + Eigenvalues --- 0.02594 0.02620 0.02658 0.02706 0.02721 + Eigenvalues --- 0.02747 0.02769 0.02803 0.02819 0.02876 + Eigenvalues --- 0.02907 0.02925 0.02938 0.03329 0.04026 + Eigenvalues --- 0.04353 0.05546 0.05602 0.05752 0.05765 + Eigenvalues --- 0.09285 0.09710 0.10123 0.10439 0.10745 + Eigenvalues --- 0.11083 0.11112 0.11291 0.11353 0.11360 + Eigenvalues --- 0.11494 0.11779 0.11783 0.11883 0.12020 + Eigenvalues --- 0.12099 0.12146 0.12180 0.12207 0.12296 + Eigenvalues --- 0.12557 0.12585 0.12656 0.12881 0.14226 + Eigenvalues --- 0.14263 0.14341 0.14522 0.14588 0.15466 + Eigenvalues --- 0.16872 0.16997 0.17395 0.17564 0.17776 + Eigenvalues --- 0.17919 0.18081 0.18175 0.18529 0.19219 + Eigenvalues --- 0.19297 0.19383 0.19422 0.19523 0.19599 + Eigenvalues --- 0.19685 0.19960 0.20063 0.21105 0.21604 + Eigenvalues --- 0.23182 0.23378 0.23946 0.25520 0.26400 + Eigenvalues --- 0.26926 0.28795 0.28817 0.29292 0.32319 + Eigenvalues --- 0.32370 0.32743 0.33389 0.33603 0.33983 + Eigenvalues --- 0.34175 0.34512 0.34636 0.35022 0.35419 + Eigenvalues --- 0.35713 0.35765 0.35806 0.35942 0.36016 + Eigenvalues --- 0.36022 0.36027 0.36100 0.36125 0.36158 + Eigenvalues --- 0.36246 0.36270 0.36290 0.36346 0.36366 + Eigenvalues --- 0.36471 0.36594 0.37981 0.38498 0.41134 + Eigenvalues --- 0.41503 0.41938 0.42244 0.42340 0.42641 + Eigenvalues --- 0.42729 0.44776 0.46320 0.46704 0.47028 + Eigenvalues --- 0.47652 0.47757 0.47887 0.48027 0.48312 + Eigenvalues --- 0.50467 0.50903 0.51462 0.51724 0.52016 + Eigenvalues --- 0.58612 0.63230 0.80205 + RFO step: Lambda=-7.87465048D-03 EMin=-7.85537732D-03 + I= 1 Eig= -7.86D-03 Dot1= 1.31D-04 + I= 1 Stepn= 3.54D-01 RXN= 3.54D-01 EDone=F + Mixed 1 eigenvectors in step. Raw Step.Grad= 1.31D-04. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 3.54D-01 in eigenvector direction(s). Step.Grad= -4.62D-05. + Quartic linear search produced a step of -0.17732. + Iteration 1 RMS(Cart)= 0.20654947 RMS(Int)= 0.00691791 + Iteration 2 RMS(Cart)= 0.06147445 RMS(Int)= 0.00047896 + Iteration 3 RMS(Cart)= 0.00159350 RMS(Int)= 0.00002128 + Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00002128 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62860 -0.00005 -0.00029 -0.00048 -0.00076 2.62784 + R2 2.62308 -0.00011 0.00003 -0.00008 -0.00005 2.62303 + R3 2.04880 -0.00003 -0.00001 -0.00003 -0.00004 2.04876 + R4 2.62003 0.00059 0.00021 -0.00021 0.00002 2.62005 + R5 2.04953 0.00002 0.00001 -0.00003 -0.00002 2.04952 + R6 2.64446 -0.00023 0.00006 -0.00051 -0.00045 2.64400 + R7 2.04728 0.00006 -0.00001 -0.00023 -0.00024 2.04705 + R8 2.62877 -0.00024 0.00021 0.00100 0.00120 2.62996 + R9 2.91082 0.00261 0.00412 -0.00051 0.00360 2.91443 + R10 2.63085 -0.00015 -0.00005 0.00043 0.00037 2.63122 + R11 4.04219 -0.00105 -0.00213 0.00309 0.00096 4.04315 + R12 2.04988 -0.00076 -0.00015 -0.00117 -0.00132 2.04856 + R13 4.03548 -0.00127 -0.00115 -0.00286 -0.00401 4.03147 + R14 5.87880 -0.00033 -0.00311 0.04948 0.04637 5.92516 + R15 2.35847 -0.00104 -0.00097 -0.00072 -0.00168 2.35679 + R16 2.35770 -0.00245 -0.00026 -0.00087 -0.00113 2.35657 + R17 2.52347 -0.00090 0.00036 0.00043 0.00079 2.52426 + R18 2.04811 -0.00015 -0.00006 0.00002 -0.00004 2.04807 + R19 2.80952 0.00030 0.00011 -0.00058 -0.00047 2.80905 + R20 3.35734 -0.00063 0.00010 -0.00160 -0.00150 3.35584 + R21 2.63942 0.00044 0.00024 0.00024 0.00048 2.63990 + R22 2.63897 -0.00006 0.00010 0.00036 0.00046 2.63944 + R23 2.62335 0.00009 0.00001 -0.00006 -0.00005 2.62330 + R24 2.04943 -0.00001 -0.00005 0.00004 -0.00000 2.04943 + R25 2.62735 0.00001 -0.00001 -0.00009 -0.00010 2.62725 + R26 2.05010 -0.00003 -0.00002 0.00010 0.00008 2.05018 + R27 2.63154 0.00002 0.00000 -0.00006 -0.00006 2.63148 + R28 2.04920 0.00007 0.00003 0.00003 0.00006 2.04927 + R29 2.62751 -0.00000 -0.00002 0.00018 0.00016 2.62767 + R30 2.04913 0.00010 0.00004 0.00001 0.00006 2.04918 + R31 2.04952 0.00000 -0.00000 -0.00002 -0.00002 2.04949 + R32 2.63039 0.00000 0.00003 0.00013 0.00016 2.63055 + R33 2.62559 0.00058 0.00024 0.00038 0.00062 2.62621 + R34 2.04963 0.00004 0.00004 0.00003 0.00007 2.04970 + R35 2.63237 0.00014 -0.00004 -0.00014 -0.00017 2.63219 + R36 3.37080 -0.00007 0.00024 -0.00055 -0.00031 3.37049 + R37 2.62357 -0.00002 -0.00003 -0.00035 -0.00038 2.62319 + R38 2.05119 -0.00021 -0.00040 -0.00035 -0.00076 2.05043 + R39 2.63915 -0.00017 -0.00002 -0.00018 -0.00020 2.63895 + R40 2.05140 0.00013 0.00006 0.00017 0.00023 2.05163 + R41 2.63837 -0.00009 -0.00004 -0.00023 -0.00027 2.63810 + R42 2.84358 -0.00025 -0.00011 -0.00001 -0.00012 2.84346 + R43 2.05174 -0.00002 -0.00001 0.00005 0.00004 2.05178 + R44 2.06971 -0.00002 -0.00001 0.00004 0.00003 2.06974 + R45 2.06494 -0.00002 0.00002 0.00001 0.00003 2.06497 + R46 2.06395 0.00004 0.00001 0.00004 0.00005 2.06400 + R47 3.33865 0.00077 0.00099 -0.00092 0.00007 3.33872 + R48 2.65332 0.00005 -0.00026 0.00019 -0.00007 2.65325 + R49 2.65459 0.00024 0.00024 0.00083 0.00107 2.65566 + R50 2.62840 0.00037 0.00031 0.00096 0.00127 2.62967 + R51 2.05168 -0.00005 -0.00005 0.00000 -0.00004 2.05163 + R52 2.62905 -0.00040 -0.00033 -0.00043 -0.00076 2.62829 + R53 2.05168 -0.00003 -0.00003 -0.00005 -0.00008 2.05159 + R54 2.63802 -0.00007 -0.00022 -0.00046 -0.00067 2.63734 + R55 2.05431 -0.00011 -0.00006 0.00005 -0.00001 2.05430 + R56 2.63834 0.00011 0.00016 0.00042 0.00057 2.63891 + R57 2.05409 0.00010 0.00005 -0.00001 0.00003 2.05412 + R58 2.84647 0.00006 0.00000 0.00007 0.00007 2.84655 + R59 2.06670 0.00003 0.00002 0.00005 0.00007 2.06677 + R60 2.07029 0.00003 0.00001 0.00001 0.00002 2.07031 + R61 2.06499 -0.00001 -0.00000 -0.00002 -0.00002 2.06497 + A1 2.08536 0.00002 -0.00030 0.00028 -0.00003 2.08533 + A2 2.10935 0.00003 0.00023 0.00001 0.00024 2.10959 + A3 2.08847 -0.00006 0.00007 -0.00028 -0.00021 2.08826 + A4 2.09396 0.00015 0.00008 -0.00070 -0.00061 2.09335 + A5 2.09699 -0.00011 0.00000 0.00013 0.00013 2.09711 + A6 2.09219 -0.00004 -0.00007 0.00054 0.00046 2.09265 + A7 2.13232 -0.00008 0.00061 0.00060 0.00122 2.13354 + A8 2.09981 0.00072 0.00168 0.00139 0.00307 2.10288 + A9 2.05103 -0.00065 -0.00229 -0.00201 -0.00429 2.04674 + A10 2.02778 -0.00052 -0.00104 0.00051 -0.00055 2.02723 + A11 2.06307 0.00074 -0.00090 0.00052 -0.00037 2.06270 + A12 2.19233 -0.00022 0.00194 -0.00103 0.00092 2.19325 + A13 2.14563 0.00099 0.00067 -0.00165 -0.00094 2.14470 + A14 2.14747 -0.00281 0.00057 0.00050 0.00116 2.14863 + A15 1.98734 0.00185 -0.00082 0.00082 0.00009 1.98742 + A16 2.08103 -0.00056 0.00002 0.00081 0.00081 2.08183 + A17 2.09714 0.00001 0.00010 -0.00166 -0.00155 2.09559 + A18 2.10500 0.00055 -0.00011 0.00086 0.00076 2.10576 + A19 1.55287 0.00212 0.00538 0.01265 0.01786 1.57074 + A20 1.49991 -0.00152 -0.00251 0.00117 -0.00151 1.49841 + A21 2.77800 0.00095 0.00637 0.00765 0.01388 2.79188 + A22 2.01660 0.00255 0.00368 -0.00238 0.00129 2.01789 + A23 2.01426 0.00089 -0.00080 0.00230 0.00149 2.01575 + A24 2.25205 -0.00345 -0.00284 -0.00011 -0.00295 2.24910 + A25 2.22339 -0.00439 -0.00029 -0.00510 -0.00538 2.21801 + A26 1.94482 0.00209 0.00003 0.00072 0.00075 1.94556 + A27 2.11458 0.00228 0.00010 0.00428 0.00438 2.11897 + A28 2.09048 0.00146 0.00032 0.00384 0.00416 2.09463 + A29 2.12741 -0.00313 0.00007 -0.00446 -0.00440 2.12301 + A30 2.06494 0.00169 -0.00039 0.00044 0.00005 2.06498 + A31 2.11582 0.00025 0.00037 -0.00108 -0.00070 2.11511 + A32 2.08523 -0.00015 -0.00016 0.00112 0.00096 2.08619 + A33 2.08201 -0.00009 -0.00022 -0.00006 -0.00027 2.08174 + A34 2.09896 -0.00009 0.00003 0.00008 0.00010 2.09906 + A35 2.09136 0.00004 -0.00006 -0.00052 -0.00058 2.09078 + A36 2.09284 0.00005 0.00004 0.00045 0.00048 2.09333 + A37 2.10011 0.00011 0.00016 -0.00019 -0.00003 2.10008 + A38 2.08625 -0.00007 -0.00006 0.00041 0.00035 2.08660 + A39 2.09666 -0.00004 -0.00011 -0.00022 -0.00033 2.09634 + A40 2.09816 0.00006 0.00007 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2.12583 -0.00064 -0.00121 -0.00072 -0.00193 2.12390 + A77 2.03538 0.00001 0.00007 -0.00072 -0.00066 2.03472 + A78 2.12228 -0.00018 -0.00017 0.00021 0.00004 2.12231 + A79 2.07735 0.00017 0.00029 0.00022 0.00051 2.07786 + A80 2.08354 0.00001 -0.00012 -0.00043 -0.00054 2.08300 + A81 2.12138 0.00009 0.00006 0.00043 0.00049 2.12187 + A82 2.07930 -0.00005 -0.00016 -0.00022 -0.00038 2.07892 + A83 2.08246 -0.00003 0.00011 -0.00020 -0.00009 2.08237 + A84 2.12000 0.00006 0.00011 0.00016 0.00026 2.12026 + A85 2.07987 -0.00006 -0.00019 -0.00017 -0.00036 2.07952 + A86 2.08331 0.00001 0.00008 0.00001 0.00009 2.08340 + A87 2.12025 0.00005 -0.00004 0.00019 0.00015 2.12040 + A88 2.07972 -0.00009 -0.00011 -0.00012 -0.00023 2.07948 + A89 2.08322 0.00005 0.00015 -0.00007 0.00008 2.08330 + A90 2.04703 -0.00002 -0.00001 -0.00025 -0.00027 2.04676 + A91 2.12135 0.00019 0.00025 0.00069 0.00094 2.12229 + A92 2.11467 -0.00018 -0.00024 -0.00045 -0.00069 2.11398 + A93 1.94269 0.00006 0.00006 0.00034 0.00040 1.94309 + A94 1.93930 -0.00004 -0.00016 0.00004 -0.00012 1.93918 + A95 1.94164 0.00000 0.00009 -0.00002 0.00007 1.94171 + A96 1.87199 -0.00003 -0.00007 -0.00017 -0.00024 1.87174 + A97 1.88763 -0.00003 0.00003 -0.00038 -0.00035 1.88728 + A98 1.87760 0.00003 0.00005 0.00018 0.00023 1.87783 + D1 -0.00605 0.00005 0.00153 -0.00290 -0.00136 -0.00742 + D2 -3.13638 -0.00007 0.00003 0.00027 0.00031 -3.13607 + D3 3.13697 0.00003 0.00120 -0.00572 -0.00451 3.13245 + D4 0.00664 -0.00008 -0.00030 -0.00255 -0.00284 0.00379 + D5 -0.01144 0.00004 0.00126 -0.00447 -0.00321 -0.01465 + D6 3.13702 -0.00006 0.00000 -0.00624 -0.00623 3.13079 + D7 3.12875 0.00006 0.00159 -0.00169 -0.00010 3.12865 + D8 -0.00598 -0.00004 0.00033 -0.00346 -0.00312 -0.00910 + D9 0.02416 -0.00023 -0.00305 0.00586 0.00281 0.02697 + D10 -3.10925 -0.00016 -0.00437 0.00707 0.00270 -3.10654 + D11 -3.12867 -0.00011 -0.00155 0.00269 0.00114 -3.12753 + D12 0.02111 -0.00004 -0.00287 0.00390 0.00103 0.02215 + D13 -0.02309 0.00030 0.00163 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D66 -3.13308 0.00003 0.00016 -0.00009 0.00006 -3.13302 + D67 3.14078 -0.00000 -0.00025 -0.00079 -0.00104 3.13974 + D68 0.00583 0.00002 0.00005 -0.00002 0.00004 0.00587 + D69 0.00203 0.00001 0.00013 0.00059 0.00073 0.00276 + D70 3.13697 -0.00001 -0.00017 -0.00018 -0.00035 3.13662 + D71 -3.12848 0.00003 0.00038 0.00075 0.00113 -3.12735 + D72 0.00646 0.00000 0.00008 -0.00003 0.00005 0.00652 + D73 -0.00074 0.00002 -0.00073 -0.00198 -0.00271 -0.00344 + D74 3.11192 -0.00039 -0.00318 -0.01202 -0.01519 3.09673 + D75 3.13438 0.00011 -0.00028 0.00137 0.00109 3.13548 + D76 -0.03615 -0.00030 -0.00273 -0.00867 -0.01140 -0.04754 + D77 0.01560 0.00003 0.00046 0.00047 0.00094 0.01654 + D78 -3.13820 0.00006 0.00046 0.00136 0.00182 -3.13637 + D79 -3.11953 -0.00006 0.00002 -0.00288 -0.00286 -3.12239 + D80 0.00986 -0.00004 0.00002 -0.00199 -0.00197 0.00789 + D81 -0.01636 -0.00004 0.00057 0.00221 0.00278 -0.01359 + D82 3.12843 -0.00013 0.00049 -0.00189 -0.00140 3.12702 + D83 -3.12860 0.00033 0.00304 0.01241 0.01546 -3.11315 + D84 0.01618 0.00024 0.00296 0.00832 0.01128 0.02746 + D85 2.28945 -0.00015 -0.00015 0.05316 0.05301 2.34246 + D86 -0.88136 -0.00054 -0.00262 0.04301 0.04039 -0.84097 + D87 0.01914 0.00002 -0.00014 -0.00093 -0.00107 0.01807 + D88 -3.13512 -0.00002 -0.00026 -0.00254 -0.00280 -3.13793 + D89 -3.12563 0.00010 -0.00006 0.00315 0.00309 -3.12254 + D90 0.00328 0.00007 -0.00018 0.00154 0.00136 0.00464 + D91 -0.00455 0.00003 -0.00013 -0.00055 -0.00068 -0.00524 + D92 -3.12515 -0.00000 -0.00022 -0.00134 -0.00156 -3.12670 + D93 -3.13342 0.00007 -0.00000 0.00107 0.00107 -3.13235 + D94 0.02917 0.00003 -0.00009 0.00029 0.00020 0.02937 + D95 -0.01290 -0.00006 -0.00003 0.00079 0.00075 -0.01215 + D96 3.14095 -0.00008 -0.00003 -0.00011 -0.00014 3.14080 + D97 3.10778 -0.00003 0.00005 0.00156 0.00161 3.10939 + D98 -0.02156 -0.00006 0.00005 0.00066 0.00071 -0.02084 + D99 1.68230 -0.00001 0.00237 0.00082 0.00319 1.68549 + D100 -2.51886 0.00001 0.00241 0.00082 0.00323 -2.51562 + D101 -0.40496 0.00001 0.00242 0.00068 0.00309 -0.40186 + D102 -1.43776 -0.00004 0.00229 0.00002 0.00231 -1.43545 + D103 0.64427 -0.00003 0.00233 0.00003 0.00235 0.64662 + D104 2.75817 -0.00002 0.00233 -0.00012 0.00221 2.76038 + D105 1.69401 -0.00011 -0.00568 -0.00381 -0.00948 1.68452 + D106 -1.40742 -0.00005 -0.00457 -0.00250 -0.00707 -1.41449 + D107 -3.11406 0.00013 0.00142 0.00291 0.00433 -3.10973 + D108 0.03195 0.00004 0.00102 0.00219 0.00321 0.03515 + D109 -0.01065 0.00006 0.00033 0.00167 0.00200 -0.00865 + D110 3.13535 -0.00003 -0.00006 0.00095 0.00088 3.13623 + D111 3.11278 -0.00009 -0.00134 -0.00235 -0.00369 3.10909 + D112 -0.03906 -0.00000 -0.00026 -0.00087 -0.00113 -0.04019 + D113 0.00948 -0.00005 -0.00031 -0.00115 -0.00147 0.00801 + D114 3.14082 0.00004 0.00077 0.00032 0.00109 -3.14127 + D115 0.00802 -0.00005 -0.00017 -0.00122 -0.00139 0.00663 + D116 -3.13564 -0.00004 -0.00029 -0.00087 -0.00117 -3.13680 + D117 -3.13800 0.00004 0.00023 -0.00049 -0.00026 -3.13826 + D118 0.00152 0.00005 0.00011 -0.00014 -0.00004 0.00149 + D119 -0.00563 0.00002 0.00013 0.00017 0.00030 -0.00533 + D120 3.13580 0.00004 0.00046 0.00061 0.00107 3.13687 + D121 -3.13696 -0.00006 -0.00094 -0.00131 -0.00226 -3.13921 + D122 0.00447 -0.00005 -0.00062 -0.00087 -0.00149 0.00298 + D123 -0.00354 0.00002 -0.00002 0.00017 0.00015 -0.00339 + D124 3.12067 -0.00002 -0.00052 -0.00067 -0.00119 3.11948 + D125 3.14012 0.00001 0.00010 -0.00018 -0.00008 3.14004 + D126 -0.01885 -0.00002 -0.00040 -0.00102 -0.00142 -0.02027 + D127 0.00237 -0.00001 0.00004 0.00035 0.00039 0.00276 + D128 -3.12191 0.00002 0.00053 0.00117 0.00170 -3.12021 + D129 -3.13906 -0.00002 -0.00028 -0.00010 -0.00038 -3.13944 + D130 0.01984 0.00001 0.00021 0.00073 0.00093 0.02077 + D131 2.40312 0.00003 0.00010 -0.00320 -0.00310 2.40001 + D132 -1.79494 0.00001 -0.00006 -0.00317 -0.00323 -1.79816 + D133 0.29658 0.00002 -0.00004 -0.00293 -0.00297 0.29361 + D134 -0.75652 -0.00000 -0.00042 -0.00407 -0.00449 -0.76101 + D135 1.32860 -0.00003 -0.00057 -0.00404 -0.00461 1.32399 + D136 -2.86306 -0.00001 -0.00056 -0.00380 -0.00436 -2.86742 + Item Value Threshold Converged? + Maximum Force 0.004394 0.000450 NO + RMS Force 0.000715 0.000300 NO + Maximum Displacement 1.104902 0.001800 NO + RMS Displacement 0.262572 0.001200 NO + Predicted change in Energy=-7.382102D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.418761 -1.552165 2.965256 + 2 6 0 -1.198192 -2.637925 2.581381 + 3 6 0 -1.212664 -3.045257 1.256176 + 4 6 0 -0.437907 -2.418463 0.274091 + 5 6 0 0.332170 -1.338975 0.696658 + 6 6 0 0.346509 -0.890604 2.014793 + 7 1 0 -0.402678 -1.215569 3.995711 + 8 1 0 -1.804298 -3.159632 3.313993 + 9 1 0 -1.841333 -3.869332 0.941365 + 10 1 0 0.949838 -0.036846 2.301605 + 11 53 0 1.488061 -0.133430 -0.640585 + 12 6 0 -0.506131 -2.965168 -1.166390 + 13 8 0 0.518664 -2.795506 -1.856619 + 14 8 0 -1.567402 -3.544988 -1.470740 + 15 6 0 0.095932 1.465456 -0.402302 + 16 6 0 -1.201220 1.458229 -0.721131 + 17 6 0 -2.080129 2.575217 -0.285827 + 18 6 0 -3.003695 3.152203 -1.160841 + 19 6 0 -1.998281 3.044015 1.027333 + 20 6 0 -3.812924 4.196679 -0.735062 + 21 1 0 -3.084013 2.785360 -2.178259 + 22 6 0 -2.812989 4.087345 1.452293 + 23 1 0 -1.306924 2.576320 1.720381 + 24 6 0 -3.720422 4.666881 0.572402 + 25 1 0 -4.519822 4.643306 -1.425567 + 26 1 0 -2.744833 4.439556 2.475612 + 27 1 0 -4.359466 5.477723 0.904663 + 28 6 0 -4.601298 -0.335561 -1.462234 + 29 6 0 -3.392788 -0.196073 -0.785631 + 30 6 0 -3.344697 -0.387658 0.593189 + 31 6 0 -4.505208 -0.700752 1.287526 + 32 6 0 -5.726137 -0.850068 0.626334 + 33 6 0 -5.751774 -0.669292 -0.757695 + 34 1 0 -4.647774 -0.182384 -2.535010 + 35 1 0 -2.404317 -0.294144 1.126345 + 36 1 0 -4.455863 -0.844387 2.362526 + 37 1 0 -6.688494 -0.780543 -1.295325 + 38 16 0 -1.910365 0.164490 -1.709529 + 39 1 0 0.558074 2.327659 0.064211 + 40 6 0 -6.986118 -1.170770 1.383763 + 41 1 0 -7.552628 -0.256795 1.591872 + 42 1 0 -7.635353 -1.835099 0.808238 + 43 1 0 -6.762910 -1.647656 2.340689 + 44 16 0 3.845626 -2.104095 -0.016495 + 45 6 0 4.871878 -0.675488 0.148956 + 46 6 0 5.145238 -0.104952 1.402389 + 47 6 0 5.414819 -0.022808 -0.970924 + 48 6 0 5.923137 1.042082 1.527395 + 49 1 0 4.741232 -0.573703 2.294435 + 50 6 0 6.191024 1.123847 -0.840171 + 51 1 0 5.228800 -0.428702 -1.960518 + 52 6 0 6.461329 1.683021 0.410565 + 53 1 0 6.113374 1.447464 2.517971 + 54 1 0 6.595057 1.594280 -1.732923 + 55 6 0 7.280269 2.940574 0.540636 + 56 1 0 8.157216 2.913562 -0.112345 + 57 1 0 6.694621 3.823393 0.261530 + 58 1 0 7.625176 3.084184 1.567518 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1600881 0.0615709 0.0522613 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 4987.8769855029 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 4987.8269921059 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 4987.8174374143 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.05D-06 NBF= 948 + NBsUse= 943 1.00D-06 EigRej= 9.62D-07 NBFU= 943 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999655 -0.024358 0.004139 0.008865 Ang= -3.01 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 66552300. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.25D-14 for 4710. + Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 2779 807. + Iteration 1 A^-1*A deviation from unit magnitude is 1.31D-14 for 742. + Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 1926 1885. + Error on total polarization charges = 0.07134 + SCF Done: E(RwB97XD) = -8986.04077684 A.U. after 19 cycles + NFock= 19 Conv=0.46D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.00 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000345 -0.000189482 -0.000002018 + 2 6 -0.000008173 0.000315744 0.000020356 + 3 6 0.000649501 -0.000711506 0.000003012 + 4 6 -0.000406597 0.000952388 -0.000145788 + 5 6 -0.000489633 0.000663380 0.001315750 + 6 6 0.000690609 0.000417961 0.000270822 + 7 1 0.000009367 0.000028905 -0.000054060 + 8 1 -0.000032514 -0.000006788 0.000007511 + 9 1 -0.000022008 -0.000200516 -0.000190998 + 10 1 -0.000285999 -0.000064941 -0.000107802 + 11 53 -0.002097613 -0.002858599 0.001360475 + 12 6 -0.000070230 -0.000108177 0.000129208 + 13 8 -0.001003275 -0.000347464 -0.001363293 + 14 8 0.001857328 -0.000156440 -0.000041936 + 15 6 0.001149654 0.001261069 -0.000935000 + 16 6 -0.000014960 -0.000068941 -0.000895425 + 17 6 0.000152273 -0.000092197 0.000191783 + 18 6 -0.000247726 0.000121698 -0.000222076 + 19 6 0.000053199 0.000118229 -0.000030901 + 20 6 0.000057131 0.000031745 0.000061681 + 21 1 -0.000014341 0.000035149 0.000078069 + 22 6 0.000027035 0.000001058 -0.000014836 + 23 1 -0.000075152 -0.000009901 -0.000034521 + 24 6 0.000003723 0.000005975 -0.000052246 + 25 1 -0.000033638 0.000036268 0.000013406 + 26 1 -0.000020845 -0.000001765 0.000076112 + 27 1 0.000003923 -0.000008143 0.000053131 + 28 6 0.000363132 0.000043499 0.000053988 + 29 6 0.000228263 0.000310499 0.000290624 + 30 6 0.000333689 0.000312436 0.000123701 + 31 6 -0.000290606 0.000010467 -0.000013363 + 32 6 -0.000127133 -0.000047083 -0.000112981 + 33 6 -0.000175372 -0.000131426 0.000067897 + 34 1 -0.000087553 0.000038878 -0.000046300 + 35 1 -0.000255040 0.000028654 -0.000205373 + 36 1 -0.000028594 -0.000045057 0.000061377 + 37 1 -0.000006821 -0.000076909 0.000051815 + 38 16 0.000280391 0.000110530 0.000090615 + 39 1 -0.000022745 -0.000422610 0.000418796 + 40 6 0.000196917 0.000116993 -0.000009010 + 41 1 -0.000009885 -0.000024969 0.000044321 + 42 1 -0.000018480 0.000024520 -0.000008616 + 43 1 0.000000390 -0.000027306 0.000034696 + 44 16 0.000012985 -0.000338612 -0.001142918 + 45 6 -0.000325285 0.000986523 0.001016398 + 46 6 0.000095947 -0.000003773 0.000003400 + 47 6 0.000221941 0.000054022 -0.000213675 + 48 6 -0.000044038 0.000093947 0.000032665 + 49 1 -0.000000129 0.000091559 -0.000000755 + 50 6 -0.000128501 -0.000135743 0.000127391 + 51 1 -0.000068757 -0.000013798 0.000003999 + 52 6 0.000019727 -0.000076815 0.000039548 + 53 1 -0.000044710 -0.000071133 -0.000069065 + 54 1 0.000014800 0.000003013 -0.000107922 + 55 6 -0.000001755 -0.000027781 -0.000013233 + 56 1 0.000018380 0.000035532 -0.000023871 + 57 1 -0.000012839 0.000005633 0.000000062 + 58 1 0.000030299 0.000011599 0.000015372 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002858599 RMS 0.000457350 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003880923 RMS 0.000558696 + Search for a local minimum. + Step number 8 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 6 7 8 + ITU= 0 0 0 1 1 0 0 0 + Eigenvalues --- -0.00006 0.00002 0.00098 0.00140 0.00315 + Eigenvalues --- 0.00507 0.00559 0.00822 0.00853 0.01127 + Eigenvalues --- 0.01261 0.01511 0.01537 0.01597 0.01648 + Eigenvalues --- 0.01669 0.01739 0.01767 0.01777 0.01787 + Eigenvalues --- 0.01803 0.01806 0.01844 0.02064 0.02075 + Eigenvalues --- 0.02094 0.02228 0.02257 0.02300 0.02369 + Eigenvalues --- 0.02384 0.02386 0.02424 0.02557 0.02560 + Eigenvalues --- 0.02594 0.02633 0.02702 0.02712 0.02721 + Eigenvalues --- 0.02749 0.02780 0.02805 0.02819 0.02876 + Eigenvalues --- 0.02907 0.02927 0.02938 0.03443 0.04041 + Eigenvalues --- 0.05545 0.05602 0.05749 0.05763 0.05854 + Eigenvalues --- 0.09451 0.09628 0.10086 0.10350 0.10745 + Eigenvalues --- 0.11084 0.11115 0.11295 0.11353 0.11361 + Eigenvalues --- 0.11494 0.11779 0.11782 0.11887 0.11969 + Eigenvalues --- 0.12064 0.12099 0.12181 0.12207 0.12300 + Eigenvalues --- 0.12556 0.12585 0.12658 0.12865 0.14225 + Eigenvalues --- 0.14316 0.14345 0.14522 0.14588 0.15460 + Eigenvalues --- 0.16822 0.17014 0.17386 0.17593 0.17793 + Eigenvalues --- 0.17983 0.18022 0.18174 0.18714 0.19206 + Eigenvalues --- 0.19310 0.19366 0.19421 0.19524 0.19593 + Eigenvalues --- 0.19828 0.19962 0.20102 0.20875 0.21597 + Eigenvalues --- 0.23218 0.23777 0.24565 0.25537 0.26406 + Eigenvalues --- 0.27189 0.28789 0.28843 0.29469 0.32329 + Eigenvalues --- 0.32381 0.32678 0.33389 0.33603 0.33982 + Eigenvalues --- 0.34175 0.34513 0.34633 0.34705 0.35417 + Eigenvalues --- 0.35713 0.35765 0.35806 0.35965 0.36018 + Eigenvalues --- 0.36025 0.36043 0.36109 0.36131 0.36159 + Eigenvalues --- 0.36251 0.36266 0.36284 0.36363 0.36384 + Eigenvalues --- 0.36481 0.36594 0.38519 0.39120 0.41130 + Eigenvalues --- 0.41504 0.42125 0.42232 0.42295 0.42642 + Eigenvalues --- 0.42891 0.45731 0.46320 0.47026 0.47627 + Eigenvalues --- 0.47674 0.47872 0.47897 0.48040 0.50422 + Eigenvalues --- 0.50620 0.51332 0.51474 0.51740 0.56006 + Eigenvalues --- 0.58605 0.67853 0.80651 + Eigenvalue 1 is -6.12D-05 should be greater than 0.000000 Eigenvector: + D132 D131 D133 D135 D134 + 1 0.42083 0.41772 0.41127 0.40239 0.39928 + D136 D130 D126 D124 D128 + 1 0.39283 0.02274 -0.02237 -0.02126 0.02094 + Eigenvalue 2 is 2.39D-05 Eigenvector: + D99 D100 D102 D101 D103 + 1 0.41877 0.41281 0.40830 0.40761 0.40233 + D104 D98 D94 D97 D92 + 1 0.39714 0.01382 -0.01350 0.01207 -0.01197 + Use linear search instead of GDIIS. + RFO step: Lambda=-8.84373283D-04 EMin=-1.00000000D-04 + Quartic linear search produced a step of -0.76396. + Iteration 1 RMS(Cart)= 0.17898257 RMS(Int)= 0.01326727 + Iteration 2 RMS(Cart)= 0.16893753 RMS(Int)= 0.00284961 + Iteration 3 RMS(Cart)= 0.00847156 RMS(Int)= 0.00009222 + Iteration 4 RMS(Cart)= 0.00001142 RMS(Int)= 0.00009218 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009218 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62784 0.00023 0.00058 0.00024 0.00081 2.62865 + R2 2.62303 0.00004 0.00004 0.00025 0.00029 2.62332 + R3 2.04876 -0.00005 0.00003 -0.00011 -0.00008 2.04868 + R4 2.62005 0.00033 -0.00001 0.00097 0.00095 2.62100 + R5 2.04952 0.00002 0.00001 0.00003 0.00004 2.04956 + R6 2.64400 -0.00013 0.00035 -0.00065 -0.00031 2.64370 + R7 2.04705 0.00023 0.00018 0.00050 0.00068 2.04772 + R8 2.62996 0.00001 -0.00092 -0.00067 -0.00158 2.62839 + R9 2.91443 0.00139 -0.00275 0.00246 -0.00029 2.91413 + R10 2.63122 -0.00009 -0.00028 -0.00105 -0.00133 2.62989 + R11 4.04315 -0.00095 -0.00073 -0.00808 -0.00881 4.03434 + R12 2.04856 -0.00024 0.00101 -0.00067 0.00034 2.04890 + R13 4.03147 0.00014 0.00306 -0.00758 -0.00452 4.02695 + R14 5.92516 -0.00061 -0.03542 0.05049 0.01506 5.94023 + R15 2.35679 -0.00016 0.00129 0.00066 0.00194 2.35873 + R16 2.35657 -0.00146 0.00086 -0.00189 -0.00103 2.35554 + R17 2.52426 -0.00023 -0.00060 0.00041 -0.00019 2.52407 + R18 2.04807 -0.00014 0.00003 -0.00039 -0.00036 2.04771 + R19 2.80905 0.00029 0.00036 -0.00039 -0.00003 2.80902 + R20 3.35584 -0.00087 0.00115 -0.00008 0.00107 3.35690 + R21 2.63990 0.00034 -0.00037 0.00054 0.00017 2.64007 + R22 2.63944 0.00004 -0.00036 0.00024 -0.00012 2.63932 + R23 2.62330 0.00014 0.00004 0.00010 0.00014 2.62344 + R24 2.04943 -0.00009 0.00000 -0.00014 -0.00014 2.04929 + R25 2.62725 -0.00006 0.00008 -0.00023 -0.00015 2.62710 + R26 2.05018 -0.00006 -0.00006 -0.00011 -0.00017 2.05001 + R27 2.63148 0.00002 0.00004 -0.00009 -0.00005 2.63143 + R28 2.04927 0.00003 -0.00005 0.00007 0.00002 2.04928 + R29 2.62767 -0.00007 -0.00012 0.00003 -0.00010 2.62758 + R30 2.04918 0.00008 -0.00004 0.00009 0.00005 2.04923 + R31 2.04949 0.00001 0.00002 0.00000 0.00002 2.04952 + R32 2.63055 -0.00002 -0.00012 -0.00017 -0.00029 2.63026 + R33 2.62621 0.00030 -0.00047 0.00101 0.00054 2.62674 + R34 2.04970 0.00005 -0.00005 0.00006 0.00000 2.04970 + R35 2.63219 -0.00006 0.00013 0.00016 0.00029 2.63248 + R36 3.37049 -0.00006 0.00024 0.00119 0.00143 3.37191 + R37 2.62319 0.00020 0.00029 -0.00021 0.00008 2.62327 + R38 2.05043 -0.00032 0.00058 -0.00130 -0.00072 2.04971 + R39 2.63895 -0.00014 0.00015 0.00007 0.00022 2.63917 + R40 2.05163 0.00007 -0.00017 0.00022 0.00004 2.05167 + R41 2.63810 -0.00008 0.00021 -0.00051 -0.00030 2.63779 + R42 2.84346 -0.00013 0.00009 -0.00044 -0.00034 2.84311 + R43 2.05178 -0.00001 -0.00003 -0.00008 -0.00011 2.05167 + R44 2.06974 -0.00001 -0.00002 0.00004 0.00001 2.06975 + R45 2.06497 0.00000 -0.00002 -0.00011 -0.00013 2.06484 + R46 2.06400 0.00004 -0.00004 0.00015 0.00011 2.06411 + R47 3.33872 0.00076 -0.00005 0.00184 0.00179 3.34050 + R48 2.65325 -0.00000 0.00005 -0.00011 -0.00005 2.65320 + R49 2.65566 0.00010 -0.00082 0.00078 -0.00004 2.65562 + R50 2.62967 -0.00002 -0.00097 0.00031 -0.00066 2.62901 + R51 2.05163 -0.00005 0.00003 -0.00005 -0.00001 2.05162 + R52 2.62829 -0.00019 0.00058 -0.00042 0.00016 2.62845 + R53 2.05159 0.00001 0.00006 -0.00002 0.00004 2.05164 + R54 2.63734 0.00001 0.00052 -0.00004 0.00047 2.63782 + R55 2.05430 -0.00010 0.00001 -0.00014 -0.00013 2.05417 + R56 2.63891 0.00000 -0.00044 0.00001 -0.00043 2.63848 + R57 2.05412 0.00010 -0.00003 0.00026 0.00023 2.05435 + R58 2.84655 0.00003 -0.00006 0.00010 0.00005 2.84659 + R59 2.06677 0.00003 -0.00005 0.00008 0.00002 2.06679 + R60 2.07031 0.00001 -0.00002 0.00010 0.00009 2.07040 + R61 2.06497 0.00002 0.00001 0.00004 0.00006 2.06503 + A1 2.08533 0.00005 0.00002 0.00059 0.00062 2.08595 + A2 2.10959 0.00001 -0.00018 -0.00037 -0.00056 2.10904 + A3 2.08826 -0.00006 0.00016 -0.00022 -0.00006 2.08820 + A4 2.09335 0.00027 0.00047 0.00151 0.00197 2.09532 + A5 2.09711 -0.00012 -0.00010 -0.00096 -0.00105 2.09606 + A6 2.09265 -0.00015 -0.00036 -0.00052 -0.00088 2.09178 + A7 2.13354 -0.00022 -0.00093 -0.00183 -0.00276 2.13078 + A8 2.10288 0.00025 -0.00235 0.00114 -0.00121 2.10167 + A9 2.04674 -0.00004 0.00328 0.00069 0.00397 2.05070 + A10 2.02723 -0.00035 0.00042 -0.00082 -0.00039 2.02685 + A11 2.06270 -0.00028 0.00028 0.00188 0.00215 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-0.00007 0.00207 -0.00199 0.00008 -0.00337 + D74 3.09673 -0.00001 0.01161 -0.00824 0.00337 3.10009 + D75 3.13548 -0.00005 -0.00083 0.00005 -0.00079 3.13469 + D76 -0.04754 0.00001 0.00871 -0.00620 0.00251 -0.04504 + D77 0.01654 0.00006 -0.00072 0.00128 0.00056 0.01710 + D78 -3.13637 0.00005 -0.00139 0.00224 0.00084 -3.13553 + D79 -3.12239 0.00003 0.00218 -0.00076 0.00142 -3.12097 + D80 0.00789 0.00002 0.00151 0.00020 0.00170 0.00959 + D81 -0.01359 0.00005 -0.00212 0.00141 -0.00071 -0.01429 + D82 3.12702 0.00005 0.00107 -0.00054 0.00053 3.12755 + D83 -3.11315 -0.00002 -0.01181 0.00776 -0.00405 -3.11720 + D84 0.02746 -0.00001 -0.00862 0.00580 -0.00281 0.02465 + D85 2.34246 0.00042 -0.04050 0.01678 -0.02372 2.31874 + D86 -0.84097 0.00048 -0.03086 0.01045 -0.02040 -0.86137 + D87 0.01807 -0.00000 0.00082 -0.00010 0.00072 0.01880 + D88 -3.13793 -0.00001 0.00214 -0.00138 0.00076 -3.13717 + D89 -3.12254 -0.00001 -0.00236 0.00185 -0.00051 -3.12305 + D90 0.00464 -0.00002 -0.00104 0.00056 -0.00048 0.00417 + D91 -0.00524 -0.00001 0.00052 -0.00062 -0.00009 -0.00533 + D92 -3.12670 0.00000 0.00119 -0.00032 0.00087 -3.12584 + D93 -3.13235 0.00000 -0.00082 0.00068 -0.00013 -3.13248 + D94 0.02937 0.00001 -0.00015 0.00098 0.00083 0.03019 + D95 -0.01215 -0.00002 -0.00057 0.00003 -0.00055 -0.01269 + D96 3.14080 -0.00001 0.00011 -0.00094 -0.00083 3.13997 + D97 3.10939 -0.00003 -0.00123 -0.00030 -0.00153 3.10786 + D98 -0.02084 -0.00002 -0.00054 -0.00126 -0.00181 -0.02265 + D99 1.68549 -0.00004 -0.00244 -0.02043 -0.02287 1.66262 + D100 -2.51562 -0.00003 -0.00247 -0.01985 -0.02232 -2.53794 + D101 -0.40186 -0.00003 -0.00236 -0.01964 -0.02201 -0.42387 + D102 -1.43545 -0.00002 -0.00177 -0.02011 -0.02188 -1.45732 + D103 0.64662 -0.00001 -0.00180 -0.01953 -0.02132 0.62530 + D104 2.76038 -0.00001 -0.00169 -0.01932 -0.02101 2.73937 + D105 1.68452 -0.00008 0.00724 0.00077 0.00801 1.69253 + D106 -1.41449 -0.00012 0.00540 0.00213 0.00753 -1.40696 + D107 -3.10973 -0.00002 -0.00331 0.00275 -0.00056 -3.11029 + D108 0.03515 -0.00004 -0.00245 0.00045 -0.00200 0.03315 + D109 -0.00865 0.00001 -0.00153 0.00142 -0.00011 -0.00876 + D110 3.13623 -0.00002 -0.00067 -0.00088 -0.00155 3.13468 + D111 3.10909 0.00004 0.00282 -0.00234 0.00047 3.10956 + D112 -0.04019 0.00006 0.00087 -0.00016 0.00071 -0.03949 + D113 0.00801 -0.00001 0.00112 -0.00113 -0.00001 0.00800 + D114 -3.14127 0.00001 -0.00083 0.00106 0.00023 -3.14105 + D115 0.00663 -0.00002 0.00106 -0.00130 -0.00024 0.00639 + D116 -3.13680 -0.00001 0.00089 -0.00066 0.00023 -3.13657 + D117 -3.13826 0.00001 0.00020 0.00101 0.00121 -3.13705 + D118 0.00149 0.00002 0.00003 0.00166 0.00169 0.00318 + D119 -0.00533 0.00001 -0.00023 0.00070 0.00047 -0.00486 + D120 3.13687 0.00000 -0.00082 0.00052 -0.00029 3.13658 + D121 -3.13921 -0.00001 0.00172 -0.00149 0.00024 -3.13898 + D122 0.00298 -0.00001 0.00114 -0.00166 -0.00053 0.00246 + D123 -0.00339 0.00002 -0.00011 0.00079 0.00068 -0.00272 + D124 3.11948 0.00001 0.00091 -0.00042 0.00049 3.11997 + D125 3.14004 0.00001 0.00006 0.00014 0.00020 3.14024 + D126 -0.02027 -0.00000 0.00108 -0.00107 0.00002 -0.02025 + D127 0.00276 -0.00002 -0.00030 -0.00050 -0.00079 0.00197 + D128 -3.12021 -0.00001 -0.00130 0.00070 -0.00060 -3.12081 + D129 -3.13944 -0.00001 0.00029 -0.00032 -0.00003 -3.13947 + D130 0.02077 0.00000 -0.00071 0.00087 0.00016 0.02094 + D131 2.40001 0.00003 0.00237 0.00438 0.00675 2.40676 + D132 -1.79816 0.00002 0.00246 0.00398 0.00645 -1.79172 + D133 0.29361 0.00002 0.00227 0.00412 0.00639 0.30000 + D134 -0.76101 0.00002 0.00343 0.00312 0.00655 -0.75446 + D135 1.32399 0.00000 0.00352 0.00273 0.00625 1.33025 + D136 -2.86742 0.00000 0.00333 0.00286 0.00619 -2.86122 + Item Value Threshold Converged? + Maximum Force 0.003881 0.000450 NO + RMS Force 0.000559 0.000300 NO + Maximum Displacement 1.348000 0.001800 NO + RMS Displacement 0.339875 0.001200 NO + Predicted change in Energy=-6.414500D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.096459 -1.337684 2.950798 + 2 6 0 -0.838130 -2.494566 2.735173 + 3 6 0 -0.928322 -3.034384 1.460750 + 4 6 0 -0.270522 -2.465947 0.364695 + 5 6 0 0.463138 -1.312507 0.621353 + 6 6 0 0.556012 -0.734819 1.884057 + 7 1 0 -0.021702 -0.901879 3.940643 + 8 1 0 -1.353696 -2.971952 3.561372 + 9 1 0 -1.527470 -3.919185 1.280864 + 10 1 0 1.132615 0.170381 2.038022 + 11 53 0 1.455001 -0.221355 -0.922443 + 12 6 0 -0.407666 -3.154735 -1.008191 + 13 8 0 0.526771 -2.953163 -1.810790 + 14 8 0 -1.425608 -3.859298 -1.153613 + 15 6 0 0.080524 1.392445 -0.704484 + 16 6 0 -1.237987 1.356717 -0.914944 + 17 6 0 -2.085146 2.508944 -0.509632 + 18 6 0 -3.078448 3.010746 -1.354227 + 19 6 0 -1.900753 3.088657 0.747592 + 20 6 0 -3.855580 4.089939 -0.955872 + 21 1 0 -3.238388 2.558774 -2.326926 + 22 6 0 -2.683694 4.166186 1.145825 + 23 1 0 -1.154264 2.680384 1.420572 + 24 6 0 -3.661127 4.670167 0.294949 + 25 1 0 -4.617456 4.477674 -1.623107 + 26 1 0 -2.535783 4.604245 2.126722 + 27 1 0 -4.275279 5.507960 0.606693 + 28 6 0 -4.686451 -0.451398 -1.196099 + 29 6 0 -3.422739 -0.281113 -0.638112 + 30 6 0 -3.259656 -0.357199 0.743263 + 31 6 0 -4.360897 -0.585450 1.557018 + 32 6 0 -5.635964 -0.763971 1.015905 + 33 6 0 -5.777278 -0.700360 -0.371326 + 34 1 0 -4.822490 -0.387203 -2.270271 + 35 1 0 -2.276383 -0.238678 1.185543 + 36 1 0 -4.222093 -0.638622 2.632491 + 37 1 0 -6.757749 -0.837327 -0.817035 + 38 16 0 -2.019885 -0.025630 -1.710769 + 39 1 0 0.573701 2.289591 -0.349378 + 40 6 0 -6.830099 -0.991101 1.902476 + 41 1 0 -7.349876 -0.046728 2.096377 + 42 1 0 -7.546979 -1.670267 1.434788 + 43 1 0 -6.533592 -1.409915 2.866716 + 44 16 0 3.951403 -2.044221 -0.351207 + 45 6 0 4.798057 -0.558463 0.096595 + 46 6 0 4.915425 -0.150328 1.434841 + 47 6 0 5.344712 0.299844 -0.872595 + 48 6 0 5.550317 1.038011 1.781587 + 49 1 0 4.501352 -0.779907 2.216412 + 50 6 0 5.977643 1.487259 -0.520333 + 51 1 0 5.276481 0.024574 -1.920579 + 52 6 0 6.093849 1.883879 0.813322 + 53 1 0 5.622609 1.312857 2.830800 + 54 1 0 6.390616 2.119265 -1.302537 + 55 6 0 6.757482 3.184335 1.184136 + 56 1 0 7.673267 3.341879 0.607341 + 57 1 0 6.097200 4.035394 0.983936 + 58 1 0 7.015284 3.209171 2.245767 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1523243 0.0635882 0.0539762 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 4997.0369188036 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 4996.9871455321 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 4996.9775628264 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.02D-06 NBF= 948 + NBsUse= 943 1.00D-06 EigRej= 8.84D-07 NBFU= 943 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999987 -0.004894 -0.000776 -0.001171 Ang= -0.58 deg. + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999744 0.019573 -0.004971 -0.010203 Ang= 2.59 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 67374363. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 819. + Iteration 1 A*A^-1 deviation from orthogonality is 6.02D-15 for 1374 110. + Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 4713. + Iteration 1 A^-1*A deviation from orthogonality is 1.54D-14 for 1401 1399. + Error on total polarization charges = 0.07050 + SCF Done: E(RwB97XD) = -8986.04163200 A.U. after 18 cycles + NFock= 18 Conv=0.17D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.01 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000103617 -0.000217175 -0.000099966 + 2 6 -0.000037371 0.000554965 0.000166039 + 3 6 0.000054033 0.000021184 0.000368882 + 4 6 -0.000517242 0.000255163 0.000729168 + 5 6 -0.000033345 0.000603626 0.000097199 + 6 6 0.000484386 0.000269386 -0.000097469 + 7 1 -0.000004367 -0.000007804 -0.000004707 + 8 1 -0.000012293 0.000022667 0.000000840 + 9 1 0.000255476 0.000026835 -0.000350039 + 10 1 -0.000412009 -0.000237343 -0.000027153 + 11 53 -0.000969020 -0.000060655 0.000642808 + 12 6 0.000222940 0.000329139 -0.000150159 + 13 8 -0.001628397 -0.001330751 -0.000456992 + 14 8 0.001525889 0.000268118 -0.000916208 + 15 6 0.000799557 0.000512278 -0.000145763 + 16 6 0.000063854 -0.000110182 -0.000120438 + 17 6 -0.000041003 -0.000014042 -0.000032389 + 18 6 -0.000156150 0.000142125 -0.000111372 + 19 6 0.000053016 0.000029371 -0.000050937 + 20 6 0.000030890 -0.000007907 0.000040684 + 21 1 0.000001704 -0.000005673 0.000010210 + 22 6 0.000000602 -0.000018101 -0.000030049 + 23 1 -0.000036339 -0.000029862 0.000003167 + 24 6 0.000001609 0.000046245 -0.000005788 + 25 1 -0.000018301 0.000038421 -0.000007895 + 26 1 -0.000011333 0.000018765 0.000056264 + 27 1 -0.000002115 -0.000010841 0.000020493 + 28 6 0.000200261 0.000068669 0.000002178 + 29 6 0.000141458 -0.000159151 0.000021745 + 30 6 0.000123993 -0.000219724 0.000137334 + 31 6 -0.000085183 -0.000108462 0.000004586 + 32 6 -0.000146298 0.000066206 -0.000098403 + 33 6 -0.000048896 -0.000167049 0.000043403 + 34 1 -0.000089755 0.000019782 -0.000031392 + 35 1 0.000355147 -0.000056941 0.000078517 + 36 1 0.000004605 -0.000000774 0.000023672 + 37 1 -0.000025076 -0.000030472 0.000054386 + 38 16 0.000317699 -0.000161833 0.000227947 + 39 1 -0.000131746 -0.000060584 0.000134459 + 40 6 0.000133037 0.000027111 -0.000036503 + 41 1 0.000007107 -0.000006584 0.000018815 + 42 1 -0.000005344 0.000018969 -0.000005485 + 43 1 0.000007858 -0.000000407 0.000007561 + 44 16 0.000230817 -0.000425334 -0.000549915 + 45 6 -0.000424612 0.000096128 0.000431011 + 46 6 -0.000145065 -0.000250461 0.000019292 + 47 6 0.000144267 0.000256509 -0.000055529 + 48 6 0.000086088 0.000233263 -0.000034775 + 49 1 0.000014932 0.000030795 0.000012426 + 50 6 -0.000105937 -0.000246084 -0.000123565 + 51 1 -0.000022178 0.000010474 0.000018002 + 52 6 -0.000072128 -0.000042617 0.000270102 + 53 1 -0.000004644 -0.000024092 -0.000027137 + 54 1 -0.000008604 0.000007296 -0.000044613 + 55 6 0.000007088 0.000009729 -0.000056592 + 56 1 0.000021434 0.000049989 0.000040587 + 57 1 -0.000005626 -0.000000201 -0.000004112 + 58 1 0.000014246 -0.000022104 -0.000006434 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001628397 RMS 0.000292996 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003476853 RMS 0.000477544 + Search for a local minimum. + Step number 9 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 8 7 9 + DE= -6.43D-04 DEPred=-6.41D-04 R= 1.00D+00 + TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 2.3784D-01 8.4957D-01 + Trust test= 1.00D+00 RLast= 2.83D-01 DXMaxT set to 2.38D-01 + ITU= 1 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00006 0.00002 0.00043 0.00164 0.00328 + Eigenvalues --- 0.00518 0.00556 0.00836 0.00842 0.01097 + Eigenvalues --- 0.01337 0.01506 0.01530 0.01581 0.01646 + Eigenvalues --- 0.01669 0.01734 0.01750 0.01777 0.01787 + Eigenvalues --- 0.01802 0.01806 0.01844 0.02021 0.02075 + Eigenvalues --- 0.02094 0.02178 0.02259 0.02299 0.02369 + Eigenvalues --- 0.02384 0.02387 0.02424 0.02494 0.02559 + Eigenvalues --- 0.02580 0.02597 0.02652 0.02714 0.02721 + Eigenvalues --- 0.02741 0.02765 0.02804 0.02825 0.02876 + Eigenvalues --- 0.02907 0.02923 0.02937 0.03441 0.04095 + Eigenvalues --- 0.05545 0.05602 0.05750 0.05764 0.05991 + Eigenvalues --- 0.08589 0.09634 0.09991 0.10330 0.10745 + Eigenvalues --- 0.11082 0.11135 0.11289 0.11353 0.11361 + Eigenvalues --- 0.11494 0.11779 0.11782 0.11888 0.11954 + Eigenvalues --- 0.12060 0.12099 0.12180 0.12207 0.12310 + Eigenvalues --- 0.12555 0.12585 0.12657 0.12851 0.14225 + Eigenvalues --- 0.14293 0.14338 0.14522 0.14588 0.15412 + Eigenvalues --- 0.16770 0.16947 0.17389 0.17594 0.17759 + Eigenvalues --- 0.17945 0.18039 0.18168 0.18486 0.19203 + Eigenvalues --- 0.19302 0.19366 0.19421 0.19524 0.19590 + Eigenvalues --- 0.19712 0.19970 0.20043 0.20792 0.21574 + Eigenvalues --- 0.23214 0.23310 0.24678 0.25579 0.26373 + Eigenvalues --- 0.27267 0.28792 0.28839 0.29513 0.32329 + Eigenvalues --- 0.32383 0.32835 0.33389 0.33603 0.33811 + Eigenvalues --- 0.33985 0.34175 0.34514 0.34637 0.35415 + Eigenvalues --- 0.35713 0.35765 0.35806 0.35993 0.36018 + Eigenvalues --- 0.36025 0.36026 0.36110 0.36124 0.36156 + Eigenvalues --- 0.36251 0.36267 0.36286 0.36362 0.36418 + Eigenvalues --- 0.36535 0.36629 0.38237 0.39251 0.41127 + Eigenvalues --- 0.41508 0.42134 0.42190 0.42258 0.42665 + Eigenvalues --- 0.42925 0.46018 0.46322 0.47022 0.47624 + Eigenvalues --- 0.47682 0.47869 0.47888 0.48041 0.50461 + Eigenvalues --- 0.51179 0.51445 0.51710 0.52384 0.58225 + Eigenvalues --- 0.59209 0.77079 0.82435 + RFO step: Lambda=-1.16300891D-03 EMin=-6.11693680D-05 + Quartic linear search produced a step of 0.44963. + Iteration 1 RMS(Cart)= 0.28310254 RMS(Int)= 0.02741694 + Iteration 2 RMS(Cart)= 0.25743408 RMS(Int)= 0.01164937 + Iteration 3 RMS(Cart)= 0.15682696 RMS(Int)= 0.00217050 + Iteration 4 RMS(Cart)= 0.00586321 RMS(Int)= 0.00014199 + Iteration 5 RMS(Cart)= 0.00000574 RMS(Int)= 0.00014198 + Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014198 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62865 -0.00037 0.00002 -0.00014 -0.00017 2.62848 + R2 2.62332 -0.00012 0.00011 0.00103 0.00114 2.62445 + R3 2.04868 -0.00000 -0.00005 -0.00007 -0.00012 2.04856 + R4 2.62100 0.00019 0.00043 0.00189 0.00228 2.62328 + R5 2.04956 -0.00000 0.00001 0.00004 0.00005 2.04961 + R6 2.64370 -0.00007 -0.00034 -0.00044 -0.00078 2.64292 + R7 2.04772 -0.00008 0.00020 0.00082 0.00102 2.04875 + R8 2.62839 0.00047 -0.00017 -0.00163 -0.00175 2.62663 + R9 2.91413 0.00166 0.00149 0.00961 0.01110 2.92524 + R10 2.62989 -0.00011 -0.00043 -0.00223 -0.00261 2.62728 + R11 4.03434 -0.00068 -0.00353 -0.01682 -0.02035 4.01399 + R12 2.04890 -0.00042 -0.00044 -0.00012 -0.00056 2.04835 + R13 4.02695 -0.00102 -0.00383 0.00163 -0.00220 4.02475 + R14 5.94023 -0.00002 0.02762 -0.07352 -0.04590 5.89433 + R15 2.35873 -0.00123 0.00012 -0.00025 -0.00013 2.35860 + R16 2.35554 -0.00123 -0.00097 -0.00139 -0.00236 2.35318 + R17 2.52407 -0.00080 0.00027 -0.00014 0.00013 2.52420 + R18 2.04771 -0.00006 -0.00018 -0.00009 -0.00027 2.04744 + R19 2.80902 0.00019 -0.00023 0.00106 0.00083 2.80985 + R20 3.35690 -0.00013 -0.00020 0.00399 0.00380 3.36070 + R21 2.64007 0.00023 0.00029 0.00076 0.00105 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-0.00003 -3.13252 + D94 0.03019 0.00002 0.00046 0.00088 0.00133 0.03153 + D95 -0.01269 -0.00006 0.00009 -0.00177 -0.00168 -0.01438 + D96 3.13997 -0.00004 -0.00044 -0.00022 -0.00065 3.13932 + D97 3.10786 -0.00005 0.00004 -0.00315 -0.00312 3.10475 + D98 -0.02265 -0.00002 -0.00049 -0.00160 -0.00209 -0.02474 + D99 1.66262 -0.00001 -0.00885 0.00123 -0.00762 1.65501 + D100 -2.53794 -0.00000 -0.00858 0.00218 -0.00640 -2.54434 + D101 -0.42387 0.00001 -0.00850 0.00251 -0.00600 -0.42986 + D102 -1.45732 -0.00003 -0.00880 0.00263 -0.00617 -1.46349 + D103 0.62530 -0.00002 -0.00853 0.00358 -0.00495 0.62035 + D104 2.73937 -0.00001 -0.00845 0.00390 -0.00455 2.73482 + D105 1.69253 -0.00002 -0.00066 -0.00543 -0.00609 1.68644 + D106 -1.40696 0.00002 0.00020 -0.00691 -0.00670 -1.41367 + D107 -3.11029 0.00003 0.00170 -0.00383 -0.00213 -3.11242 + D108 0.03315 0.00002 0.00054 -0.00373 -0.00319 0.02996 + D109 -0.00876 -0.00000 0.00085 -0.00246 -0.00161 -0.01037 + D110 3.13468 -0.00001 -0.00030 -0.00237 -0.00267 3.13201 + D111 3.10956 -0.00003 -0.00145 0.00363 0.00218 3.11175 + D112 -0.03949 -0.00001 -0.00019 0.00279 0.00260 -0.03689 + D113 0.00800 0.00001 -0.00066 0.00224 0.00158 0.00958 + D114 -3.14105 0.00002 0.00059 0.00140 0.00199 -3.13905 + D115 0.00639 -0.00000 -0.00073 0.00168 0.00094 0.00734 + D116 -3.13657 -0.00000 -0.00042 0.00139 0.00097 -3.13560 + D117 -3.13705 0.00001 0.00043 0.00158 0.00201 -3.13504 + D118 0.00318 0.00001 0.00074 0.00129 0.00203 0.00521 + D119 -0.00486 -0.00001 0.00035 -0.00122 -0.00087 -0.00573 + D120 3.13658 0.00001 0.00035 -0.00074 -0.00039 3.13619 + D121 -3.13898 -0.00002 -0.00091 -0.00038 -0.00128 -3.14026 + D122 0.00246 -0.00001 -0.00091 0.00011 -0.00080 0.00166 + D123 -0.00272 0.00000 0.00037 -0.00052 -0.00015 -0.00287 + D124 3.11997 0.00000 -0.00031 0.00154 0.00123 3.12120 + D125 3.14024 -0.00000 0.00006 -0.00024 -0.00018 3.14006 + D126 -0.02025 -0.00000 -0.00063 0.00183 0.00120 -0.01905 + D127 0.00197 0.00000 -0.00018 0.00030 0.00012 0.00209 + D128 -3.12081 0.00001 0.00049 -0.00176 -0.00126 -3.12208 + D129 -3.13947 -0.00001 -0.00018 -0.00018 -0.00036 -3.13983 + D130 0.02094 -0.00001 0.00049 -0.00224 -0.00175 0.01919 + D131 2.40676 -0.00000 0.00164 -0.00192 -0.00028 2.40648 + D132 -1.79172 0.00001 0.00145 -0.00219 -0.00074 -1.79246 + D133 0.30000 0.00000 0.00154 -0.00225 -0.00072 0.29928 + D134 -0.75446 -0.00001 0.00093 0.00023 0.00115 -0.75331 + D135 1.33025 0.00001 0.00074 -0.00005 0.00069 1.33094 + D136 -2.86122 0.00000 0.00083 -0.00011 0.00072 -2.86050 + Item Value Threshold Converged? + Maximum Force 0.003477 0.000450 NO + RMS Force 0.000478 0.000300 NO + Maximum Displacement 2.496151 0.001800 NO + RMS Displacement 0.684915 0.001200 NO + Predicted change in Energy=-1.001073D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.524315 -0.752813 2.751450 + 2 6 0 -0.037461 -2.022877 2.829173 + 3 6 0 -0.203826 -2.784097 1.680301 + 4 6 0 0.191964 -2.320304 0.421631 + 5 6 0 0.747252 -1.046504 0.389027 + 6 6 0 0.917934 -0.252215 1.517255 + 7 1 0 0.658363 -0.149636 3.642165 + 8 1 0 -0.347878 -2.421069 3.789096 + 9 1 0 -0.656107 -3.768158 1.729785 + 10 1 0 1.352079 0.737983 1.440122 + 11 53 0 1.380385 -0.162304 -1.435576 + 12 6 0 0.009210 -3.255048 -0.798641 + 13 8 0 0.720573 -3.014171 -1.795503 + 14 8 0 -0.819154 -4.172160 -0.645777 + 15 6 0 -0.094104 1.362282 -1.241708 + 16 6 0 -1.417935 1.184290 -1.245105 + 17 6 0 -2.321039 2.308761 -0.883351 + 18 6 0 -3.481595 2.576157 -1.614760 + 19 6 0 -2.014436 3.104372 0.223113 + 20 6 0 -4.302893 3.637900 -1.259580 + 21 1 0 -3.737489 1.956460 -2.466859 + 22 6 0 -2.841328 4.163215 0.579602 + 23 1 0 -1.135552 2.878015 0.817101 + 24 6 0 -3.985788 4.433956 -0.162118 + 25 1 0 -5.195779 3.843212 -1.839923 + 26 1 0 -2.596063 4.768819 1.445244 + 27 1 0 -4.633895 5.257253 0.117966 + 28 6 0 -4.604473 -0.989025 -0.607774 + 29 6 0 -3.299217 -0.589260 -0.336179 + 30 6 0 -2.891705 -0.409779 0.983918 + 31 6 0 -3.792728 -0.615051 2.019870 + 32 6 0 -5.104549 -1.022603 1.767881 + 33 6 0 -5.490719 -1.213388 0.440469 + 34 1 0 -4.933136 -1.122796 -1.632905 + 35 1 0 -1.874903 -0.108188 1.205389 + 36 1 0 -3.463483 -0.467421 3.044021 + 37 1 0 -6.504398 -1.532119 0.218137 + 38 16 0 -2.150856 -0.374802 -1.686450 + 39 1 0 0.348381 2.338301 -1.082086 + 40 6 0 -6.081300 -1.221528 2.894075 + 41 1 0 -6.680698 -0.317775 3.047633 + 42 1 0 -6.771836 -2.041065 2.680994 + 43 1 0 -5.564196 -1.438073 3.831654 + 44 16 0 4.045785 -1.691388 -0.900209 + 45 6 0 4.534781 -0.283260 0.055873 + 46 6 0 4.383059 -0.247263 1.450697 + 47 6 0 5.049593 0.874905 -0.551221 + 48 6 0 4.737033 0.874419 2.193217 + 49 1 0 3.980324 -1.116765 1.960824 + 50 6 0 5.400928 1.993760 0.195972 + 51 1 0 5.181392 0.892053 -1.628730 + 52 6 0 5.251802 2.020014 1.583864 + 53 1 0 4.607854 0.856679 3.272150 + 54 1 0 5.800343 2.866843 -0.314591 + 55 6 0 5.611761 3.245581 2.382384 + 56 1 0 6.557051 3.678105 2.042222 + 57 1 0 4.844909 4.021591 2.281219 + 58 1 0 5.706864 3.011985 3.445672 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1416064 0.0680820 0.0604232 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5062.7212687579 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5062.6691468980 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5062.6597142639 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.03D-06 NBF= 948 + NBsUse= 943 1.00D-06 EigRej= 8.65D-07 NBFU= 943 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.998834 0.022288 -0.010621 -0.041476 Ang= 5.53 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 66891852. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.28D-14 for 585. + Iteration 1 A*A^-1 deviation from orthogonality is 9.48D-15 for 1801 159. + Iteration 1 A^-1*A deviation from unit magnitude is 1.25D-14 for 585. + Iteration 1 A^-1*A deviation from orthogonality is 2.84D-14 for 2813 2781. + Error on total polarization charges = 0.06937 + SCF Done: E(RwB97XD) = -8986.04253676 A.U. after 20 cycles + NFock= 20 Conv=0.51D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.92 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000586846 0.000085459 -0.000151681 + 2 6 0.000327620 0.000093144 0.000070234 + 3 6 -0.000720135 0.000371706 -0.000150080 + 4 6 0.000693402 -0.001505565 0.000477764 + 5 6 0.001501179 -0.001076875 -0.001566145 + 6 6 -0.000779444 -0.000175391 0.000681203 + 7 1 0.000051895 -0.000008398 0.000084533 + 8 1 -0.000032919 0.000021781 0.000020154 + 9 1 0.000265208 0.000434255 0.000024138 + 10 1 -0.000227237 -0.000425073 -0.000097311 + 11 53 0.000561787 0.003111468 -0.001327170 + 12 6 0.000255236 0.000491587 -0.000351212 + 13 8 -0.000979267 0.000191481 0.001694997 + 14 8 -0.001076805 -0.000819533 0.000119656 + 15 6 -0.000303355 -0.000095424 -0.000126530 + 16 6 0.000206253 0.000396696 0.000910254 + 17 6 -0.000160491 0.000135152 -0.000083392 + 18 6 0.000354877 0.000010980 0.000134871 + 19 6 0.000003720 -0.000022451 0.000178508 + 20 6 -0.000055852 -0.000084242 -0.000061941 + 21 1 0.000019150 -0.000137684 -0.000109961 + 22 6 -0.000113063 0.000061432 -0.000003767 + 23 1 0.000084327 -0.000018662 0.000037649 + 24 6 -0.000078006 0.000060928 0.000031752 + 25 1 0.000020688 -0.000021338 -0.000019493 + 26 1 0.000014613 -0.000001939 -0.000051206 + 27 1 -0.000006565 -0.000010910 -0.000036065 + 28 6 -0.000292806 -0.000142729 0.000173724 + 29 6 -0.000256360 -0.000050290 -0.000146457 + 30 6 -0.000442057 -0.000182463 0.000073050 + 31 6 0.000196540 0.000060243 -0.000276930 + 32 6 0.000221643 0.000069970 0.000011269 + 33 6 0.000244545 0.000084793 -0.000283845 + 34 1 -0.000027616 -0.000111139 0.000051085 + 35 1 0.000661549 -0.000029338 0.000244142 + 36 1 -0.000031902 0.000004196 -0.000064443 + 37 1 -0.000075322 0.000046947 -0.000023360 + 38 16 -0.000380967 0.000038925 0.000123307 + 39 1 -0.000209726 0.000396853 -0.000576524 + 40 6 -0.000135094 -0.000101582 0.000169679 + 41 1 0.000008340 0.000017742 -0.000044613 + 42 1 -0.000000019 -0.000000415 -0.000053964 + 43 1 -0.000099745 -0.000059151 -0.000022872 + 44 16 0.001166155 -0.000323396 0.001449507 + 45 6 -0.000215455 -0.000428824 -0.001279887 + 46 6 0.000395882 -0.001046311 -0.000292893 + 47 6 0.000289527 0.000250766 0.000353256 + 48 6 0.000249172 0.000649715 0.000062095 + 49 1 -0.000019415 0.000050264 -0.000148979 + 50 6 -0.000072710 0.000274068 -0.000691403 + 51 1 0.000024391 -0.000009807 0.000060750 + 52 6 -0.000255904 -0.000450991 0.000488140 + 53 1 -0.000096906 -0.000021152 0.000151153 + 54 1 -0.000023007 -0.000091495 0.000104221 + 55 6 -0.000096611 0.000051205 -0.000024240 + 56 1 -0.000019508 -0.000013425 0.000069971 + 57 1 0.000012172 -0.000001831 0.000020711 + 58 1 0.000041240 0.000006067 -0.000005414 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003111468 RMS 0.000489982 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004661433 RMS 0.000587918 + Search for a local minimum. + Step number 10 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 9 10 + DE= -9.05D-04 DEPred=-1.00D-03 R= 9.04D-01 + TightC=F SS= 1.41D+00 RLast= 7.56D-01 DXNew= 4.0000D-01 2.2692D+00 + Trust test= 9.04D-01 RLast= 7.56D-01 DXMaxT set to 4.00D-01 + ITU= 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- -0.00006 0.00002 0.00060 0.00205 0.00324 + Eigenvalues --- 0.00534 0.00572 0.00811 0.00847 0.01094 + Eigenvalues --- 0.01351 0.01501 0.01520 0.01585 0.01647 + Eigenvalues --- 0.01669 0.01739 0.01774 0.01781 0.01788 + Eigenvalues --- 0.01802 0.01805 0.01844 0.02074 0.02084 + Eigenvalues --- 0.02100 0.02158 0.02259 0.02300 0.02368 + Eigenvalues --- 0.02384 0.02386 0.02424 0.02500 0.02561 + Eigenvalues --- 0.02581 0.02597 0.02694 0.02715 0.02724 + Eigenvalues --- 0.02744 0.02784 0.02810 0.02864 0.02879 + Eigenvalues --- 0.02907 0.02929 0.03036 0.03440 0.04114 + Eigenvalues --- 0.05545 0.05602 0.05752 0.05764 0.06039 + Eigenvalues --- 0.08780 0.09635 0.09993 0.10319 0.10745 + Eigenvalues --- 0.11082 0.11131 0.11289 0.11353 0.11361 + Eigenvalues --- 0.11495 0.11780 0.11783 0.11887 0.11989 + Eigenvalues --- 0.12061 0.12098 0.12180 0.12207 0.12310 + Eigenvalues --- 0.12555 0.12586 0.12655 0.12835 0.14226 + Eigenvalues --- 0.14256 0.14348 0.14522 0.14587 0.15466 + Eigenvalues --- 0.16842 0.17008 0.17402 0.17610 0.17735 + Eigenvalues --- 0.18005 0.18157 0.18236 0.18597 0.19204 + Eigenvalues --- 0.19320 0.19366 0.19422 0.19523 0.19593 + Eigenvalues --- 0.19903 0.20029 0.20199 0.20949 0.21703 + Eigenvalues --- 0.23220 0.23717 0.24846 0.25640 0.26373 + Eigenvalues --- 0.27375 0.28826 0.28841 0.29948 0.32329 + Eigenvalues --- 0.32381 0.32836 0.33387 0.33478 0.33604 + Eigenvalues --- 0.33983 0.34175 0.34514 0.34637 0.35418 + Eigenvalues --- 0.35713 0.35765 0.35806 0.35993 0.36018 + Eigenvalues --- 0.36025 0.36057 0.36111 0.36123 0.36157 + Eigenvalues --- 0.36252 0.36278 0.36297 0.36359 0.36447 + Eigenvalues --- 0.36536 0.36675 0.38757 0.39282 0.41134 + Eigenvalues --- 0.41511 0.42136 0.42217 0.42317 0.42666 + Eigenvalues --- 0.42932 0.46308 0.46421 0.47023 0.47616 + Eigenvalues --- 0.47697 0.47863 0.47892 0.48041 0.50464 + Eigenvalues --- 0.51253 0.51450 0.51714 0.53327 0.58137 + Eigenvalues --- 0.59786 0.74091 0.79850 + Eigenvalue 1 is -6.12D-05 should be greater than 0.000000 Eigenvector: + D132 D131 D133 D135 D134 + 1 0.42082 0.41771 0.41126 0.40243 0.39932 + D136 D130 D126 D124 D128 + 1 0.39287 0.02267 -0.02233 -0.02124 0.02090 + Eigenvalue 2 is 2.40D-05 Eigenvector: + D99 D100 D102 D101 D103 + 1 0.41876 0.41278 0.40825 0.40759 0.40227 + D104 D98 D94 D97 D92 + 1 0.39707 0.01386 -0.01349 0.01219 -0.01201 + Use linear search instead of GDIIS. + RFO step: Lambda=-7.66308403D-04 EMin=-1.00000000D-04 + Quartic linear search produced a step of -0.03794. + Iteration 1 RMS(Cart)= 0.23113196 RMS(Int)= 0.01159777 + Iteration 2 RMS(Cart)= 0.14924309 RMS(Int)= 0.00200861 + Iteration 3 RMS(Cart)= 0.00575204 RMS(Int)= 0.00005256 + Iteration 4 RMS(Cart)= 0.00000778 RMS(Int)= 0.00005253 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005253 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62848 -0.00099 0.00001 -0.00089 -0.00089 2.62759 + R2 2.62445 -0.00028 -0.00004 -0.00002 -0.00006 2.62439 + R3 2.04856 0.00008 0.00000 0.00002 0.00003 2.04858 + R4 2.62328 -0.00044 -0.00009 0.00054 0.00045 2.62373 + R5 2.04961 0.00002 -0.00000 0.00000 -0.00000 2.04961 + R6 2.64292 -0.00004 0.00003 -0.00106 -0.00103 2.64189 + R7 2.04875 -0.00051 -0.00004 -0.00043 -0.00047 2.04828 + R8 2.62663 0.00203 0.00007 0.00083 0.00090 2.62753 + R9 2.92524 -0.00091 -0.00042 -0.00477 -0.00519 2.92005 + R10 2.62728 0.00062 0.00010 -0.00001 0.00009 2.62737 + R11 4.01399 0.00229 0.00077 0.00179 0.00256 4.01655 + R12 2.04835 -0.00048 0.00002 -0.00126 -0.00124 2.04711 + R13 4.02475 0.00061 0.00008 -0.00836 -0.00828 4.01647 + R14 5.89433 0.00174 0.00174 0.14094 0.14268 6.03702 + R15 2.35860 -0.00183 0.00001 0.00022 0.00023 2.35882 + R16 2.35318 0.00135 0.00009 0.00028 0.00037 2.35355 + R17 2.52420 0.00013 -0.00000 0.00019 0.00018 2.52438 + R18 2.04744 0.00008 0.00001 -0.00047 -0.00046 2.04698 + R19 2.80985 -0.00008 -0.00003 -0.00081 -0.00084 2.80901 + R20 3.36070 0.00054 -0.00014 -0.00162 -0.00177 3.35893 + R21 2.64113 -0.00035 -0.00004 -0.00018 -0.00022 2.64091 + R22 2.63971 0.00013 -0.00001 -0.00009 -0.00010 2.63961 + R23 2.62392 -0.00015 -0.00002 -0.00026 -0.00027 2.62364 + R24 2.04892 0.00015 0.00001 0.00011 0.00013 2.04904 + R25 2.62664 0.00021 0.00002 0.00022 0.00024 2.62688 + R26 2.04972 0.00009 0.00001 0.00007 0.00008 2.04980 + R27 2.63119 -0.00001 0.00001 0.00010 0.00011 2.63130 + R28 2.04946 -0.00001 -0.00001 -0.00004 -0.00004 2.04941 + R29 2.62749 0.00013 0.00000 0.00002 0.00002 2.62752 + R30 2.04950 -0.00005 -0.00001 -0.00005 -0.00006 2.04944 + R31 2.04955 -0.00002 -0.00000 -0.00004 -0.00004 2.04951 + R32 2.63023 0.00007 0.00000 0.00004 0.00004 2.63027 + R33 2.62841 -0.00051 -0.00006 -0.00034 -0.00040 2.62800 + R34 2.04999 -0.00004 -0.00001 -0.00008 -0.00009 2.04990 + R35 2.63272 0.00018 -0.00001 0.00021 0.00020 2.63292 + R36 3.37408 -0.00007 -0.00008 -0.00053 -0.00061 3.37347 + R37 2.62337 -0.00016 -0.00000 -0.00016 -0.00016 2.62321 + R38 2.04745 0.00068 0.00009 0.00062 0.00071 2.04815 + R39 2.63918 0.00012 -0.00000 0.00014 0.00014 2.63932 + R40 2.05197 -0.00007 -0.00001 -0.00003 -0.00005 2.05193 + R41 2.63720 -0.00004 0.00002 -0.00028 -0.00026 2.63694 + R42 2.84209 0.00021 0.00004 0.00010 0.00014 2.84223 + R43 2.05152 0.00007 0.00001 0.00005 0.00006 2.05158 + R44 2.06977 -0.00000 -0.00000 0.00002 0.00002 2.06979 + R45 2.06481 0.00002 0.00000 -0.00010 -0.00010 2.06471 + R46 2.06434 -0.00004 -0.00001 0.00000 -0.00000 2.06434 + R47 3.34649 -0.00113 -0.00023 -0.00312 -0.00335 3.34314 + R48 2.65226 -0.00018 0.00004 0.00093 0.00097 2.65323 + R49 2.65568 0.00024 -0.00000 0.00106 0.00105 2.65674 + R50 2.62856 0.00035 0.00002 -0.00022 -0.00020 2.62836 + R51 2.05143 -0.00009 0.00001 -0.00029 -0.00029 2.05114 + R52 2.62772 0.00001 0.00003 0.00039 0.00041 2.62813 + R53 2.05163 -0.00006 0.00000 0.00016 0.00016 2.05179 + R54 2.63797 -0.00036 -0.00001 0.00002 0.00002 2.63799 + R55 2.05372 0.00017 0.00002 0.00033 0.00035 2.05407 + R56 2.63830 0.00056 0.00001 0.00042 0.00043 2.63873 + R57 2.05492 -0.00012 -0.00002 0.00001 -0.00001 2.05492 + R58 2.84667 0.00007 -0.00000 0.00034 0.00034 2.84700 + R59 2.06695 -0.00004 -0.00001 -0.00001 -0.00002 2.06693 + R60 2.07051 -0.00000 -0.00000 0.00013 0.00013 2.07064 + R61 2.06508 -0.00001 -0.00000 0.00017 0.00016 2.06524 + A1 2.08663 0.00000 -0.00003 0.00014 0.00011 2.08674 + A2 2.10841 -0.00002 0.00002 0.00026 0.00028 2.10869 + A3 2.08815 0.00002 0.00000 -0.00039 -0.00039 2.08776 + A4 2.09771 -0.00026 -0.00009 0.00004 -0.00006 2.09765 + A5 2.09471 0.00011 0.00005 0.00017 0.00022 2.09493 + A6 2.09076 0.00015 0.00004 -0.00021 -0.00017 2.09059 + A7 2.12829 0.00078 0.00009 -0.00027 -0.00017 2.12812 + A8 2.10593 -0.00038 -0.00016 -0.00191 -0.00207 2.10386 + A9 2.04895 -0.00040 0.00007 0.00217 0.00224 2.05118 + A10 2.02425 0.00012 0.00010 0.00073 0.00083 2.02508 + A11 2.06666 -0.00181 -0.00007 0.00090 0.00082 2.06748 + A12 2.19206 0.00170 -0.00002 -0.00149 -0.00152 2.19054 + A13 2.15745 -0.00202 -0.00030 -0.00101 -0.00132 2.15612 + A14 2.11848 0.00466 0.00066 0.00022 0.00087 2.11935 + A15 2.00718 -0.00265 -0.00041 0.00068 0.00027 2.00745 + A16 2.07195 0.00138 0.00022 0.00036 0.00058 2.07253 + A17 2.10138 -0.00061 -0.00012 0.00008 -0.00003 2.10135 + A18 2.10985 -0.00076 -0.00011 -0.00044 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-0.78118 + D45 -0.74765 0.00019 -0.00010 -0.00082 -0.00092 -0.74857 + D46 2.37756 0.00017 -0.00017 -0.00095 -0.00113 2.37643 + D47 2.29723 -0.00015 0.00195 0.00350 0.00546 2.30269 + D48 -0.85225 -0.00062 0.00125 -0.00422 -0.00297 -0.85522 + D49 -3.13481 -0.00003 -0.00015 -0.00081 -0.00097 -3.13578 + D50 -0.00091 -0.00000 -0.00011 -0.00091 -0.00101 -0.00192 + D51 0.02314 -0.00002 -0.00009 -0.00068 -0.00077 0.02237 + D52 -3.12614 0.00001 -0.00004 -0.00077 -0.00081 -3.12695 + D53 3.13900 0.00004 0.00014 0.00091 0.00104 3.14004 + D54 -0.02478 0.00004 0.00021 0.00076 0.00097 -0.02381 + D55 -0.01861 0.00000 0.00007 0.00074 0.00081 -0.01780 + D56 3.10080 0.00001 0.00014 0.00060 0.00074 3.10154 + D57 -0.01418 0.00002 0.00004 0.00020 0.00024 -0.01394 + D58 3.13056 0.00001 0.00003 -0.00007 -0.00005 3.13051 + D59 3.13510 -0.00001 -0.00001 0.00030 0.00029 3.13539 + D60 -0.00334 -0.00002 -0.00002 0.00002 0.00000 -0.00334 + D61 0.00504 0.00002 -0.00000 -0.00031 -0.00031 0.00473 + D62 3.13369 0.00002 0.00005 0.00003 0.00008 3.13377 + D63 -3.11425 0.00001 -0.00007 -0.00017 -0.00024 -3.11449 + D64 0.01440 0.00001 -0.00002 0.00017 0.00015 0.01455 + D65 0.00039 -0.00001 0.00003 0.00025 0.00027 0.00066 + D66 -3.13230 -0.00002 -0.00002 -0.00014 -0.00016 -3.13246 + D67 3.13882 0.00001 0.00004 0.00052 0.00056 3.13938 + D68 0.00613 -0.00000 -0.00001 0.00014 0.00013 0.00626 + D69 0.00418 -0.00001 -0.00005 -0.00019 -0.00024 0.00394 + D70 3.13687 -0.00000 -0.00000 0.00019 0.00019 3.13706 + D71 -3.12440 -0.00002 -0.00010 -0.00053 -0.00063 -3.12503 + D72 0.00828 -0.00001 -0.00005 -0.00015 -0.00020 0.00809 + D73 -0.00594 0.00008 0.00010 0.00044 0.00054 -0.00540 + D74 3.09446 -0.00013 0.00021 -0.00655 -0.00633 3.08813 + D75 3.13216 0.00011 0.00010 0.00193 0.00202 3.13418 + D76 -0.05063 -0.00010 0.00021 -0.00506 -0.00485 -0.05548 + D77 0.01998 -0.00007 -0.00011 -0.00090 -0.00101 0.01896 + D78 -3.13368 -0.00002 -0.00007 0.00041 0.00034 -3.13334 + D79 -3.11813 -0.00011 -0.00011 -0.00239 -0.00250 -3.12062 + D80 0.01141 -0.00006 -0.00007 -0.00107 -0.00114 0.01026 + D81 -0.01316 -0.00005 -0.00004 -0.00014 -0.00018 -0.01335 + D82 3.13108 -0.00015 -0.00013 -0.00276 -0.00290 3.12818 + D83 -3.11293 0.00018 -0.00016 0.00703 0.00687 -3.10605 + D84 0.03132 0.00008 -0.00025 0.00440 0.00415 0.03547 + D85 2.34174 -0.00016 -0.00087 0.00188 0.00100 2.34274 + D86 -0.84152 -0.00037 -0.00075 -0.00521 -0.00596 -0.84748 + D87 0.01885 0.00001 -0.00000 0.00029 0.00029 0.01914 + D88 -3.13686 -0.00003 -0.00001 -0.00113 -0.00114 -3.13799 + D89 -3.12539 0.00011 0.00009 0.00291 0.00300 -3.12239 + D90 0.00209 0.00007 0.00008 0.00149 0.00157 0.00366 + D91 -0.00511 -0.00001 -0.00001 -0.00074 -0.00074 -0.00585 + D92 -3.12425 -0.00004 -0.00006 -0.00129 -0.00135 -3.12560 + D93 -3.13252 0.00003 0.00000 0.00069 0.00069 -3.13183 + D94 0.03153 -0.00000 -0.00005 0.00014 0.00009 0.03161 + D95 -0.01438 0.00003 0.00006 0.00104 0.00110 -0.01328 + D96 3.13932 -0.00001 0.00002 -0.00029 -0.00026 3.13906 + D97 3.10475 0.00008 0.00012 0.00160 0.00172 3.10647 + D98 -0.02474 0.00003 0.00008 0.00028 0.00036 -0.02438 + D99 1.65501 0.00005 0.00029 -0.02199 -0.02171 1.63330 + D100 -2.54434 -0.00002 0.00024 -0.02231 -0.02206 -2.56640 + D101 -0.42986 -0.00003 0.00023 -0.02224 -0.02201 -0.45187 + D102 -1.46349 0.00001 0.00023 -0.02257 -0.02234 -1.48583 + D103 0.62035 -0.00006 0.00019 -0.02289 -0.02270 0.59765 + D104 2.73482 -0.00007 0.00017 -0.02282 -0.02264 2.71218 + D105 1.68644 0.00057 0.00023 0.08745 0.08768 1.77412 + D106 -1.41367 0.00062 0.00025 0.08786 0.08811 -1.32555 + D107 -3.11242 0.00024 0.00008 0.01101 0.01109 -3.10133 + D108 0.02996 0.00004 0.00012 0.00135 0.00148 0.03143 + D109 -0.01037 0.00023 0.00006 0.01083 0.01089 0.00052 + D110 3.13201 0.00003 0.00010 0.00117 0.00127 3.13328 + D111 3.11175 -0.00031 -0.00008 -0.01063 -0.01071 3.10103 + D112 -0.03689 -0.00014 -0.00010 -0.00654 -0.00664 -0.04353 + D113 0.00958 -0.00022 -0.00006 -0.01015 -0.01021 -0.00063 + D114 -3.13905 -0.00006 -0.00008 -0.00607 -0.00614 3.13799 + D115 0.00734 -0.00009 -0.00004 -0.00472 -0.00476 0.00257 + D116 -3.13560 -0.00016 -0.00004 -0.00586 -0.00591 -3.14150 + D117 -3.13504 0.00011 -0.00008 0.00496 0.00488 -3.13016 + D118 0.00521 0.00004 -0.00008 0.00381 0.00374 0.00895 + D119 -0.00573 0.00008 0.00003 0.00334 0.00337 -0.00235 + D120 3.13619 0.00011 0.00001 0.00261 0.00262 3.13882 + D121 -3.14026 -0.00009 0.00005 -0.00076 -0.00071 -3.14097 + D122 0.00166 -0.00006 0.00003 -0.00149 -0.00146 0.00020 + D123 -0.00287 -0.00006 0.00001 -0.00250 -0.00249 -0.00537 + D124 3.12120 -0.00007 -0.00005 -0.00366 -0.00371 3.11749 + D125 3.14006 0.00001 0.00001 -0.00135 -0.00134 3.13872 + D126 -0.01905 -0.00000 -0.00005 -0.00252 -0.00256 -0.02162 + D127 0.00209 0.00007 -0.00000 0.00317 0.00317 0.00526 + D128 -3.12208 0.00008 0.00005 0.00434 0.00439 -3.11768 + D129 -3.13983 0.00004 0.00001 0.00390 0.00392 -3.13591 + D130 0.01919 0.00005 0.00007 0.00508 0.00514 0.02433 + D131 2.40648 -0.00001 0.00001 0.01202 0.01202 2.41851 + D132 -1.79246 0.00002 0.00003 0.01260 0.01263 -1.77983 + D133 0.29928 0.00002 0.00003 0.01249 0.01252 0.31180 + D134 -0.75331 -0.00002 -0.00004 0.01079 0.01074 -0.74256 + D135 1.33094 0.00001 -0.00003 0.01137 0.01135 1.34228 + D136 -2.86050 0.00001 -0.00003 0.01126 0.01123 -2.84927 + Item Value Threshold Converged? + Maximum Force 0.004661 0.000450 NO + RMS Force 0.000588 0.000300 NO + Maximum Displacement 1.521155 0.001800 NO + RMS Displacement 0.375302 0.001200 NO + Predicted change in Energy=-4.364256D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.829725 -0.485235 2.605972 + 2 6 0 0.386258 -1.789572 2.794199 + 3 6 0 0.207771 -2.630447 1.703888 + 4 6 0 0.478153 -2.214147 0.396956 + 5 6 0 0.923357 -0.904757 0.253469 + 6 6 0 1.097410 -0.031275 1.321081 + 7 1 0 0.969763 0.180971 3.449628 + 8 1 0 0.174880 -2.152024 3.794357 + 9 1 0 -0.157181 -3.641661 1.842092 + 10 1 0 1.437545 0.984258 1.158268 + 11 53 0 1.346718 -0.081428 -1.659775 + 12 6 0 0.282092 -3.226635 -0.753757 + 13 8 0 0.901739 -2.987732 -1.810665 + 14 8 0 -0.458492 -4.193368 -0.492799 + 15 6 0 -0.218058 1.343844 -1.466120 + 16 6 0 -1.520538 1.069402 -1.353386 + 17 6 0 -2.478572 2.149602 -0.999960 + 18 6 0 -3.701405 2.281663 -1.663489 + 19 6 0 -2.160602 3.039369 0.028789 + 20 6 0 -4.576322 3.303349 -1.319607 + 21 1 0 -3.964006 1.587870 -2.454321 + 22 6 0 -3.041157 4.057937 0.374439 + 23 1 0 -1.229526 2.918313 0.571960 + 24 6 0 -4.249363 4.193672 -0.300162 + 25 1 0 -5.518387 3.403735 -1.847417 + 26 1 0 -2.786333 4.738074 1.179832 + 27 1 0 -4.938635 4.985594 -0.028095 + 28 6 0 -4.477061 -1.289757 -0.353323 + 29 6 0 -3.192797 -0.775576 -0.199643 + 30 6 0 -2.710732 -0.487910 1.075541 + 31 6 0 -3.519024 -0.700536 2.183870 + 32 6 0 -4.807846 -1.221956 2.050675 + 33 6 0 -5.268080 -1.518987 0.767271 + 34 1 0 -4.863308 -1.510255 -1.342718 + 35 1 0 -1.707594 -0.098948 1.206401 + 36 1 0 -3.132872 -0.469215 3.172004 + 37 1 0 -6.265479 -1.927513 0.637148 + 38 16 0 -2.159794 -0.564163 -1.640132 + 39 1 0 0.160827 2.357221 -1.412560 + 40 6 0 -5.685493 -1.430546 3.254160 + 41 1 0 -6.328560 -0.558934 3.416674 + 42 1 0 -6.335808 -2.298985 3.125033 + 43 1 0 -5.089468 -1.574407 4.158260 + 44 16 0 4.251792 -1.320662 -1.179517 + 45 6 0 4.452702 -0.046572 0.031305 + 46 6 0 4.319117 -0.310689 1.403780 + 47 6 0 4.704378 1.288924 -0.328725 + 48 6 0 4.429732 0.697732 2.355285 + 49 1 0 4.116424 -1.326662 1.727578 + 50 6 0 4.813932 2.293429 0.626861 + 51 1 0 4.818444 1.540012 -1.378877 + 52 6 0 4.676114 2.022248 1.989681 + 53 1 0 4.319101 0.446355 3.406982 + 54 1 0 5.011846 3.312465 0.303026 + 55 6 0 4.765905 3.121299 3.016217 + 56 1 0 5.582935 3.812184 2.789314 + 57 1 0 3.842306 3.710098 3.046463 + 58 1 0 4.931483 2.715912 4.017530 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1374470 0.0696976 0.0644452 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5090.8224994620 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5090.7687526724 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5090.7592073279 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.07D-06 NBF= 948 + NBsUse= 943 1.00D-06 EigRej= 8.67D-07 NBFU= 943 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999480 -0.001615 -0.003212 -0.032041 Ang= -3.70 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 67716003. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 4730. + Iteration 1 A*A^-1 deviation from orthogonality is 5.65D-15 for 1358 239. + Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 4730. + Iteration 1 A^-1*A deviation from orthogonality is 6.01D-15 for 4098 2344. + Error on total polarization charges = 0.06855 + SCF Done: E(RwB97XD) = -8986.04313158 A.U. after 19 cycles + NFock= 19 Conv=0.60D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.99 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001095115 0.000284045 -0.000170686 + 2 6 0.000282389 0.000475849 -0.000032717 + 3 6 -0.000388276 0.000334459 0.000363758 + 4 6 0.000368091 -0.000838721 0.000750737 + 5 6 0.000059612 -0.000132568 -0.000728588 + 6 6 -0.001253082 -0.000613200 -0.000067908 + 7 1 0.000176869 -0.000028060 0.000010791 + 8 1 0.000020713 0.000007842 0.000037951 + 9 1 0.000199264 0.000302471 -0.000293152 + 10 1 0.000189717 -0.000087173 -0.000073158 + 11 53 0.000575589 0.002057364 -0.001888010 + 12 6 0.000737554 -0.000024324 -0.000488492 + 13 8 -0.001164974 -0.000293898 0.001070349 + 14 8 -0.000710510 -0.000251390 -0.000289404 + 15 6 -0.000132256 -0.000064005 0.000758060 + 16 6 0.000231895 0.000353666 0.000633988 + 17 6 -0.000289597 -0.000029657 -0.000156475 + 18 6 0.000152523 0.000022081 0.000110127 + 19 6 0.000025312 -0.000098745 0.000133784 + 20 6 -0.000092669 -0.000001024 -0.000077679 + 21 1 0.000002448 -0.000051453 -0.000053546 + 22 6 -0.000002044 0.000027154 0.000027341 + 23 1 0.000081158 0.000009870 -0.000015984 + 24 6 -0.000004194 0.000078506 0.000052001 + 25 1 0.000029931 -0.000041798 -0.000015545 + 26 1 -0.000025700 -0.000009402 -0.000041993 + 27 1 0.000000729 -0.000017530 -0.000020038 + 28 6 -0.000169904 0.000031916 0.000140831 + 29 6 -0.000261336 -0.000282572 -0.000063178 + 30 6 -0.000363413 -0.000297102 0.000068691 + 31 6 0.000163645 0.000003795 -0.000181381 + 32 6 0.000134009 0.000066490 0.000025785 + 33 6 0.000151056 0.000050765 -0.000249502 + 34 1 -0.000002777 -0.000045912 0.000032154 + 35 1 0.000510218 0.000037932 0.000051817 + 36 1 -0.000031220 0.000010018 -0.000041582 + 37 1 -0.000026738 0.000034910 -0.000017941 + 38 16 -0.000130552 -0.000100458 0.000220413 + 39 1 -0.000347250 0.000310673 -0.000319372 + 40 6 -0.000090797 -0.000057310 0.000126261 + 41 1 0.000010186 0.000001791 -0.000012629 + 42 1 -0.000012958 0.000017574 -0.000019422 + 43 1 -0.000048043 -0.000023157 -0.000024062 + 44 16 0.001201348 -0.000144864 0.000958609 + 45 6 0.000077209 -0.000727960 -0.000178710 + 46 6 0.001383159 0.000152726 0.000090054 + 47 6 -0.000273738 0.000098886 0.000053887 + 48 6 0.001232568 -0.000068641 -0.000198618 + 49 1 -0.000262350 0.000013154 -0.000024352 + 50 6 -0.000171975 0.000249390 -0.000442745 + 51 1 -0.000029254 -0.000012226 0.000017887 + 52 6 -0.000343549 -0.000674956 0.000354146 + 53 1 -0.000192847 0.000029715 0.000054260 + 54 1 -0.000038265 -0.000060280 0.000016982 + 55 6 -0.000055493 0.000017315 -0.000021463 + 56 1 0.000015500 -0.000001467 0.000045864 + 57 1 0.000002876 -0.000008805 0.000025797 + 58 1 -0.000004692 0.000008298 -0.000023996 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002057364 RMS 0.000406263 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007854660 RMS 0.000868543 + Search for a local minimum. + Step number 11 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 10 11 + DE= -5.95D-04 DEPred=-4.36D-04 R= 1.36D+00 + TightC=F SS= 1.41D+00 RLast= 4.71D-01 DXNew= 6.7272D-01 1.4137D+00 + Trust test= 1.36D+00 RLast= 4.71D-01 DXMaxT set to 6.73D-01 + ITU= 1 1 1 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00006 0.00002 0.00047 0.00207 0.00307 + Eigenvalues --- 0.00432 0.00559 0.00836 0.01042 0.01183 + Eigenvalues --- 0.01322 0.01499 0.01569 0.01581 0.01647 + Eigenvalues --- 0.01689 0.01740 0.01776 0.01786 0.01792 + Eigenvalues --- 0.01805 0.01811 0.01844 0.01997 0.02077 + Eigenvalues --- 0.02093 0.02180 0.02259 0.02298 0.02377 + Eigenvalues --- 0.02384 0.02423 0.02430 0.02466 0.02539 + Eigenvalues --- 0.02578 0.02585 0.02598 0.02704 0.02717 + Eigenvalues --- 0.02727 0.02746 0.02798 0.02875 0.02899 + Eigenvalues --- 0.02907 0.02926 0.03003 0.03449 0.04285 + Eigenvalues --- 0.05545 0.05602 0.05747 0.05764 0.06000 + Eigenvalues --- 0.08824 0.09710 0.10315 0.10745 0.11073 + Eigenvalues --- 0.11103 0.11287 0.11347 0.11358 0.11494 + Eigenvalues --- 0.11770 0.11781 0.11872 0.11919 0.12059 + Eigenvalues --- 0.12096 0.12180 0.12207 0.12309 0.12547 + Eigenvalues --- 0.12572 0.12633 0.12814 0.13171 0.14230 + Eigenvalues --- 0.14272 0.14350 0.14522 0.14587 0.15417 + Eigenvalues --- 0.16606 0.16959 0.17370 0.17517 0.17749 + Eigenvalues --- 0.18017 0.18153 0.18380 0.18698 0.19201 + Eigenvalues --- 0.19280 0.19403 0.19410 0.19465 0.19524 + Eigenvalues --- 0.19620 0.19994 0.20248 0.20751 0.21649 + Eigenvalues --- 0.23113 0.23510 0.25453 0.26189 0.26476 + Eigenvalues --- 0.28155 0.28830 0.28850 0.31004 0.32335 + Eigenvalues --- 0.32381 0.32918 0.33390 0.33604 0.33981 + Eigenvalues --- 0.34175 0.34513 0.34637 0.35391 0.35464 + Eigenvalues --- 0.35713 0.35764 0.35804 0.35822 0.36017 + Eigenvalues --- 0.36024 0.36037 0.36117 0.36124 0.36160 + Eigenvalues --- 0.36180 0.36253 0.36284 0.36339 0.36375 + Eigenvalues --- 0.36546 0.37143 0.38052 0.40012 0.41133 + Eigenvalues --- 0.41507 0.42141 0.42235 0.42410 0.42756 + Eigenvalues --- 0.43052 0.44499 0.46362 0.47024 0.47597 + Eigenvalues --- 0.47663 0.47868 0.47898 0.48040 0.49849 + Eigenvalues --- 0.50586 0.51296 0.51455 0.51715 0.58312 + Eigenvalues --- 0.59197 0.76536 0.79855 + RFO step: Lambda=-2.44198613D-03 EMin=-6.10547477D-05 + Quartic linear search produced a step of 0.04539. + Iteration 1 RMS(Cart)= 0.19688644 RMS(Int)= 0.01519185 + Iteration 2 RMS(Cart)= 0.07333581 RMS(Int)= 0.00189219 + Iteration 3 RMS(Cart)= 0.00329699 RMS(Int)= 0.00014495 + Iteration 4 RMS(Cart)= 0.00000788 RMS(Int)= 0.00014492 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014492 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62759 -0.00098 -0.00004 -0.00484 -0.00499 2.62261 + R2 2.62439 -0.00049 -0.00000 -0.00141 -0.00146 2.62294 + R3 2.04858 0.00004 0.00000 0.00025 0.00025 2.04884 + R4 2.62373 -0.00020 0.00002 -0.00070 -0.00075 2.62298 + R5 2.04961 0.00003 -0.00000 0.00001 0.00001 2.04961 + R6 2.64189 0.00006 -0.00005 -0.00184 -0.00185 2.64005 + R7 2.04828 -0.00037 -0.00002 -0.00314 -0.00316 2.04512 + R8 2.62753 0.00151 0.00004 0.00685 0.00701 2.63454 + R9 2.92005 0.00030 -0.00024 -0.01098 -0.01121 2.90883 + R10 2.62737 -0.00035 0.00000 0.00311 0.00318 2.63055 + R11 4.01655 0.00116 0.00012 0.02725 0.02736 4.04391 + R12 2.04711 0.00001 -0.00006 -0.00421 -0.00426 2.04285 + R13 4.01647 0.00043 -0.00038 -0.00964 -0.01002 4.00645 + R14 6.03702 0.00276 0.00648 0.32584 0.33232 6.36934 + R15 2.35882 -0.00156 0.00001 -0.00547 -0.00546 2.35336 + R16 2.35355 0.00064 0.00002 0.00415 0.00417 2.35772 + R17 2.52438 0.00014 0.00001 0.00077 0.00078 2.52516 + R18 2.04698 0.00005 -0.00002 -0.00054 -0.00057 2.04642 + R19 2.80901 -0.00008 -0.00004 -0.00184 -0.00188 2.80713 + R20 3.35893 0.00055 -0.00008 -0.00535 -0.00543 3.35351 + R21 2.64091 -0.00015 -0.00001 -0.00107 -0.00108 2.63983 + R22 2.63961 0.00004 -0.00000 -0.00006 -0.00006 2.63955 + R23 2.62364 -0.00008 -0.00001 -0.00098 -0.00100 2.62265 + R24 2.04904 0.00007 0.00001 0.00070 0.00070 2.04975 + R25 2.62688 0.00011 0.00001 0.00113 0.00114 2.62802 + R26 2.04980 0.00005 0.00000 0.00058 0.00059 2.05039 + R27 2.63130 0.00005 0.00000 0.00048 0.00049 2.63178 + R28 2.04941 -0.00003 -0.00000 -0.00018 -0.00018 2.04923 + R29 2.62752 0.00010 0.00000 0.00026 0.00026 2.62778 + R30 2.04944 -0.00005 -0.00000 -0.00025 -0.00025 2.04919 + R31 2.04951 -0.00002 -0.00000 -0.00019 -0.00020 2.04931 + R32 2.63027 -0.00003 0.00000 0.00075 0.00076 2.63104 + R33 2.62800 -0.00032 -0.00002 -0.00276 -0.00278 2.62523 + R34 2.04990 -0.00003 -0.00000 -0.00027 -0.00027 2.04963 + R35 2.63292 0.00002 0.00001 -0.00002 -0.00000 2.63292 + R36 3.37347 -0.00005 -0.00003 -0.00393 -0.00396 3.36950 + R37 2.62321 -0.00016 -0.00001 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0.00007 0.00002 0.00272 0.00274 -0.00266 + D74 3.08813 -0.00001 -0.00029 -0.01713 -0.01739 3.07074 + D75 3.13418 0.00005 0.00009 0.00714 0.00723 3.14141 + D76 -0.05548 -0.00003 -0.00022 -0.01271 -0.01290 -0.06838 + D77 0.01896 -0.00005 -0.00005 -0.00434 -0.00438 0.01458 + D78 -3.13334 -0.00004 0.00002 -0.00121 -0.00120 -3.13454 + D79 -3.12062 -0.00003 -0.00011 -0.00875 -0.00885 -3.12948 + D80 0.01026 -0.00002 -0.00005 -0.00563 -0.00567 0.00459 + D81 -0.01335 -0.00004 -0.00001 -0.00038 -0.00039 -0.01374 + D82 3.12818 -0.00007 -0.00013 -0.00958 -0.00973 3.11846 + D83 -3.10605 0.00003 0.00031 0.01998 0.02033 -3.08572 + D84 0.03547 0.00000 0.00019 0.01078 0.01100 0.04647 + D85 2.34274 -0.00046 0.00005 0.00702 0.00705 2.34979 + D86 -0.84748 -0.00053 -0.00027 -0.01307 -0.01333 -0.86081 + D87 0.01914 -0.00001 0.00001 -0.00041 -0.00039 0.01875 + D88 -3.13799 0.00001 -0.00005 -0.00375 -0.00381 3.14138 + D89 -3.12239 0.00002 0.00014 0.00875 0.00889 -3.11349 + D90 0.00366 0.00004 0.00007 0.00540 0.00547 0.00914 + D91 -0.00585 0.00003 -0.00003 -0.00115 -0.00119 -0.00704 + D92 -3.12560 0.00001 -0.00006 -0.00472 -0.00479 -3.13039 + D93 -3.13183 0.00001 0.00003 0.00220 0.00224 -3.12959 + D94 0.03161 0.00000 0.00000 -0.00136 -0.00136 0.03025 + D95 -0.01328 0.00000 0.00005 0.00351 0.00356 -0.00972 + D96 3.13906 -0.00001 -0.00001 0.00036 0.00036 3.13942 + D97 3.10647 0.00002 0.00008 0.00719 0.00725 3.11372 + D98 -0.02438 0.00001 0.00002 0.00404 0.00406 -0.02032 + D99 1.63330 0.00001 -0.00099 -0.00270 -0.00368 1.62962 + D100 -2.56640 -0.00002 -0.00100 -0.00553 -0.00653 -2.57293 + D101 -0.45187 -0.00002 -0.00100 -0.00604 -0.00704 -0.45892 + D102 -1.48583 -0.00001 -0.00101 -0.00643 -0.00744 -1.49327 + D103 0.59765 -0.00004 -0.00103 -0.00926 -0.01029 0.58737 + D104 2.71218 -0.00003 -0.00103 -0.00977 -0.01080 2.70138 + D105 1.77412 0.00290 0.00398 0.25049 0.25447 2.02858 + D106 -1.32555 0.00221 0.00400 0.24247 0.24646 -1.07909 + D107 -3.10133 -0.00062 0.00050 0.01834 0.01893 -3.08239 + D108 0.03143 -0.00054 0.00007 -0.00429 -0.00414 0.02730 + D109 0.00052 0.00003 0.00049 0.02652 0.02699 0.02751 + D110 3.13328 0.00010 0.00006 0.00388 0.00392 3.13721 + D111 3.10103 0.00038 -0.00049 -0.01956 -0.01996 3.08108 + D112 -0.04353 0.00048 -0.00030 -0.00937 -0.00960 -0.05312 + D113 -0.00063 -0.00028 -0.00046 -0.02691 -0.02735 -0.02798 + D114 3.13799 -0.00018 -0.00028 -0.01672 -0.01699 3.12101 + D115 0.00257 0.00023 -0.00022 -0.00941 -0.00964 -0.00706 + D116 -3.14150 -0.00006 -0.00027 -0.01663 -0.01692 3.12476 + D117 -3.13016 0.00015 0.00022 0.01331 0.01357 -3.11660 + D118 0.00895 -0.00014 0.00017 0.00608 0.00628 0.01523 + D119 -0.00235 0.00028 0.00015 0.01021 0.01041 0.00805 + D120 3.13882 0.00016 0.00012 0.00823 0.00837 -3.13600 + D121 -3.14097 0.00019 -0.00003 0.00000 0.00003 -3.14094 + D122 0.00020 0.00007 -0.00007 -0.00197 -0.00201 -0.00181 + D123 -0.00537 -0.00023 -0.00011 -0.00836 -0.00849 -0.01386 + D124 3.11749 -0.00022 -0.00017 -0.01060 -0.01078 3.10671 + D125 3.13872 0.00006 -0.00006 -0.00111 -0.00117 3.13755 + D126 -0.02162 0.00008 -0.00012 -0.00335 -0.00346 -0.02508 + D127 0.00526 -0.00002 0.00014 0.00796 0.00810 0.01336 + D128 -3.11768 -0.00004 0.00020 0.01021 0.01040 -3.10728 + D129 -3.13591 0.00010 0.00018 0.00994 0.01014 -3.12577 + D130 0.02433 0.00009 0.00023 0.01219 0.01244 0.03678 + D131 2.41851 -0.00003 0.00055 0.00056 0.00110 2.41961 + D132 -1.77983 0.00001 0.00057 0.00266 0.00323 -1.77660 + D133 0.31180 -0.00002 0.00057 0.00283 0.00339 0.31520 + D134 -0.74256 -0.00001 0.00049 -0.00180 -0.00131 -0.74387 + D135 1.34228 0.00002 0.00051 0.00030 0.00082 1.34310 + D136 -2.84927 -0.00000 0.00051 0.00047 0.00099 -2.84828 + Item Value Threshold Converged? + Maximum Force 0.007855 0.000450 NO + RMS Force 0.000869 0.000300 NO + Maximum Displacement 1.274628 0.001800 NO + RMS Displacement 0.252473 0.001200 NO + Predicted change in Energy=-1.688259D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.912997 -0.545431 2.470508 + 2 6 0 0.513571 -1.867131 2.610583 + 3 6 0 0.332906 -2.659157 1.485122 + 4 6 0 0.567720 -2.184305 0.192399 + 5 6 0 0.992376 -0.860210 0.092108 + 6 6 0 1.151075 -0.035037 1.201904 + 7 1 0 1.046665 0.092044 3.337252 + 8 1 0 0.324076 -2.278443 3.596123 + 9 1 0 -0.013386 -3.679744 1.583657 + 10 1 0 1.454552 0.995444 1.080928 + 11 53 0 1.306762 0.134954 -1.776096 + 12 6 0 0.297003 -3.133922 -0.988427 + 13 8 0 0.837468 -2.819804 -2.065511 + 14 8 0 -0.412088 -4.128075 -0.732531 + 15 6 0 -0.309965 1.475326 -1.485367 + 16 6 0 -1.588982 1.138001 -1.295883 + 17 6 0 -2.568007 2.168988 -0.865545 + 18 6 0 -3.819223 2.268010 -1.478805 + 19 6 0 -2.244872 3.039128 0.178229 + 20 6 0 -4.723185 3.238122 -1.069110 + 21 1 0 -4.080339 1.587260 -2.281878 + 22 6 0 -3.155240 4.006749 0.589266 + 23 1 0 -1.287509 2.942855 0.679680 + 24 6 0 -4.394178 4.109513 -0.033739 + 25 1 0 -5.688197 3.313549 -1.557985 + 26 1 0 -2.897712 4.673586 1.404678 + 27 1 0 -5.105174 4.861692 0.289899 + 28 6 0 -4.412624 -1.410092 -0.317685 + 29 6 0 -3.152234 -0.837622 -0.168847 + 30 6 0 -2.639340 -0.610788 1.106580 + 31 6 0 -3.396453 -0.942550 2.221543 + 32 6 0 -4.660312 -1.522861 2.093195 + 33 6 0 -5.150730 -1.754973 0.807554 + 34 1 0 -4.819982 -1.590185 -1.306633 + 35 1 0 -1.648528 -0.184608 1.233283 + 36 1 0 -2.987567 -0.761959 3.210934 + 37 1 0 -6.129968 -2.207007 0.681532 + 38 16 0 -2.177447 -0.503712 -1.624049 + 39 1 0 0.026387 2.504216 -1.454387 + 40 6 0 -5.485233 -1.868530 3.303226 + 41 1 0 -6.164490 -1.046126 3.551951 + 42 1 0 -6.096480 -2.755877 3.122001 + 43 1 0 -4.855165 -2.053798 4.175948 + 44 16 0 4.468383 -0.975075 -1.412352 + 45 6 0 4.532652 0.080074 -0.003015 + 46 6 0 4.706093 -0.454802 1.284668 + 47 6 0 4.377390 1.476927 -0.081077 + 48 6 0 4.691049 0.348074 2.420819 + 49 1 0 4.825569 -1.527625 1.393641 + 50 6 0 4.362459 2.275472 1.057749 + 51 1 0 4.259533 1.941312 -1.055591 + 52 6 0 4.510706 1.728843 2.335764 + 53 1 0 4.814059 -0.116194 3.396649 + 54 1 0 4.234728 3.349626 0.949783 + 55 6 0 4.449797 2.594322 3.568002 + 56 1 0 5.003286 3.527543 3.429902 + 57 1 0 3.416278 2.863991 3.812653 + 58 1 0 4.869678 2.078670 4.435494 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1351859 0.0688599 0.0653365 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5072.5999249177 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5072.5463516843 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5072.5367084494 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.05D-06 NBF= 948 + NBsUse= 943 1.00D-06 EigRej= 8.96D-07 NBFU= 943 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.998853 -0.045446 -0.004667 -0.014362 Ang= -5.49 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 69033627. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 4790. + Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2845 830. + Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 4790. + Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 4772 3357. + Error on total polarization charges = 0.06802 + SCF Done: E(RwB97XD) = -8986.04368500 A.U. after 20 cycles + NFock= 20 Conv=0.23D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.05 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001343094 0.000433634 0.000221574 + 2 6 -0.000822065 -0.000686345 -0.000213579 + 3 6 0.001155498 0.000460116 0.001738208 + 4 6 -0.001423250 0.002684836 0.000659001 + 5 6 -0.002916616 0.002006541 0.002260061 + 6 6 0.000797260 -0.000550946 -0.001260817 + 7 1 -0.000011780 0.000066335 -0.000132737 + 8 1 0.000108564 -0.000031805 -0.000044707 + 9 1 -0.000436205 -0.000603787 -0.000458995 + 10 1 0.001368203 0.001576457 0.000051965 + 11 53 -0.001611274 -0.004030718 -0.000228757 + 12 6 0.000676846 -0.002534840 0.000563135 + 13 8 0.000582904 -0.000684165 -0.004081207 + 14 8 0.001157963 0.002091111 -0.001108603 + 15 6 0.000876741 0.000496837 0.001785901 + 16 6 -0.000030810 -0.000159926 -0.000715364 + 17 6 -0.000156044 -0.000491764 -0.000214262 + 18 6 -0.000651692 0.000092762 -0.000043358 + 19 6 -0.000139240 -0.000113824 -0.000215535 + 20 6 -0.000013980 0.000160032 0.000013321 + 21 1 -0.000085018 0.000304693 0.000181301 + 22 6 0.000259478 -0.000128317 0.000006587 + 23 1 -0.000121844 -0.000001843 -0.000119554 + 24 6 0.000201006 -0.000095648 -0.000056967 + 25 1 -0.000005090 0.000020744 0.000012346 + 26 1 -0.000052995 0.000025078 0.000051574 + 27 1 -0.000008929 0.000007526 0.000067070 + 28 6 0.000334688 0.000406703 -0.000422698 + 29 6 0.000051518 -0.000497022 0.000165671 + 30 6 0.000723199 0.000252918 -0.000131704 + 31 6 -0.000093212 0.000052099 0.000582800 + 32 6 -0.000302722 -0.000108884 0.000135662 + 33 6 -0.000345691 -0.000153670 0.000463137 + 34 1 0.000131575 0.000192157 -0.000155711 + 35 1 -0.000977153 -0.000029565 -0.000315216 + 36 1 0.000030695 0.000029472 0.000072180 + 37 1 0.000173090 -0.000015530 -0.000042738 + 38 16 0.000879995 -0.000709030 -0.000108775 + 39 1 0.000052829 -0.000029235 0.000808588 + 40 6 0.000077100 0.000132101 -0.000229882 + 41 1 0.000058582 -0.000001171 0.000128646 + 42 1 -0.000017530 0.000038807 0.000114409 + 43 1 0.000186254 0.000075989 -0.000043596 + 44 16 -0.000289519 0.001051119 -0.003164022 + 45 6 0.000563186 -0.000626063 0.003519285 + 46 6 -0.001608095 0.001411133 0.001388267 + 47 6 -0.000346525 -0.000696501 -0.001248261 + 48 6 -0.000001456 -0.000959515 -0.000323127 + 49 1 0.000376074 -0.000383898 0.000294256 + 50 6 0.000323045 -0.001081712 0.000840014 + 51 1 0.000078222 -0.000024847 0.000175126 + 52 6 -0.000124530 0.001028186 -0.000514615 + 53 1 0.000114315 0.000276399 -0.000220882 + 54 1 -0.000141154 0.000156599 -0.000144972 + 55 6 0.000253225 -0.000015567 0.000016871 + 56 1 -0.000004720 0.000088290 -0.000209867 + 57 1 -0.000068128 -0.000113355 -0.000066620 + 58 1 -0.000127883 -0.000059183 -0.000079828 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004081207 RMS 0.000905718 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004723716 RMS 0.000946623 + Search for a local minimum. + Step number 12 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 11 12 + DE= -5.53D-04 DEPred=-1.69D-03 R= 3.28D-01 + Trust test= 3.28D-01 RLast= 5.89D-01 DXMaxT set to 6.73D-01 + ITU= 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- -0.00006 0.00002 0.00056 0.00204 0.00313 + Eigenvalues --- 0.00523 0.00569 0.00835 0.01042 0.01201 + Eigenvalues --- 0.01486 0.01529 0.01567 0.01587 0.01649 + Eigenvalues --- 0.01700 0.01740 0.01777 0.01786 0.01803 + Eigenvalues --- 0.01804 0.01843 0.01849 0.02076 0.02093 + Eigenvalues --- 0.02167 0.02248 0.02276 0.02318 0.02383 + Eigenvalues --- 0.02388 0.02423 0.02434 0.02524 0.02565 + Eigenvalues --- 0.02581 0.02597 0.02679 0.02716 0.02722 + Eigenvalues --- 0.02746 0.02796 0.02831 0.02876 0.02905 + Eigenvalues --- 0.02919 0.02958 0.03087 0.03507 0.04288 + Eigenvalues --- 0.05545 0.05602 0.05753 0.05764 0.06106 + Eigenvalues --- 0.08734 0.09711 0.10306 0.10745 0.11078 + Eigenvalues --- 0.11093 0.11289 0.11353 0.11359 0.11495 + Eigenvalues --- 0.11777 0.11784 0.11870 0.11920 0.12054 + Eigenvalues --- 0.12099 0.12180 0.12207 0.12310 0.12554 + Eigenvalues --- 0.12585 0.12658 0.12781 0.13898 0.14223 + Eigenvalues --- 0.14347 0.14500 0.14522 0.14587 0.15535 + Eigenvalues --- 0.16815 0.16988 0.17390 0.17660 0.17705 + Eigenvalues --- 0.18118 0.18151 0.18482 0.18788 0.19242 + Eigenvalues --- 0.19299 0.19402 0.19439 0.19519 0.19525 + Eigenvalues --- 0.19653 0.20085 0.20189 0.21451 0.21668 + Eigenvalues --- 0.23320 0.23519 0.25493 0.26152 0.26449 + Eigenvalues --- 0.28263 0.28831 0.28910 0.30909 0.32335 + Eigenvalues --- 0.32380 0.33000 0.33390 0.33604 0.33981 + Eigenvalues --- 0.34175 0.34511 0.34636 0.34943 0.35421 + Eigenvalues --- 0.35713 0.35764 0.35805 0.35960 0.36017 + Eigenvalues --- 0.36024 0.36032 0.36118 0.36123 0.36158 + Eigenvalues --- 0.36251 0.36274 0.36322 0.36342 0.36418 + Eigenvalues --- 0.36573 0.36734 0.38441 0.39765 0.41197 + Eigenvalues --- 0.41513 0.42154 0.42230 0.42459 0.42746 + Eigenvalues --- 0.42955 0.44962 0.46348 0.47024 0.47606 + Eigenvalues --- 0.47674 0.47865 0.47905 0.48042 0.49905 + Eigenvalues --- 0.50529 0.51301 0.51455 0.51715 0.58395 + Eigenvalues --- 0.59139 0.74064 0.79721 + Eigenvalue 1 is -6.10D-05 should be greater than 0.000000 Eigenvector: + D132 D131 D133 D135 D134 + 1 0.42081 0.41767 0.41125 0.40237 0.39923 + D136 D130 D126 D124 D128 + 1 0.39281 0.02292 -0.02239 -0.02136 0.02112 + Eigenvalue 2 is 2.39D-05 Eigenvector: + D99 D100 D102 D101 D103 + 1 0.41877 0.41280 0.40828 0.40760 0.40232 + D104 D98 D94 D97 D92 + 1 0.39712 0.01379 -0.01352 0.01209 -0.01201 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.62854919D-03 EMin=-1.00000000D-04 + Quartic linear search produced a step of -0.34869. + Iteration 1 RMS(Cart)= 0.24500573 RMS(Int)= 0.01613919 + Iteration 2 RMS(Cart)= 0.22875049 RMS(Int)= 0.00442349 + Iteration 3 RMS(Cart)= 0.01236734 RMS(Int)= 0.00022698 + Iteration 4 RMS(Cart)= 0.00002845 RMS(Int)= 0.00022668 + Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022668 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62261 0.00178 0.00174 0.00095 0.00271 2.62532 + R2 2.62294 0.00013 0.00051 -0.00038 0.00014 2.62307 + R3 2.04884 -0.00007 -0.00009 -0.00011 -0.00019 2.04864 + R4 2.62298 0.00051 0.00026 0.00027 0.00055 2.62353 + R5 2.04961 -0.00005 -0.00000 0.00000 -0.00000 2.04961 + R6 2.64005 0.00076 0.00064 0.00010 0.00074 2.64078 + R7 2.04512 0.00071 0.00110 0.00044 0.00154 2.04666 + R8 2.63454 -0.00302 -0.00244 -0.00185 -0.00432 2.63021 + R9 2.90883 0.00355 0.00391 0.00222 0.00613 2.91496 + R10 2.63055 -0.00058 -0.00111 -0.00123 -0.00236 2.62820 + R11 4.04391 -0.00384 -0.00954 -0.00350 -0.01304 4.03087 + R12 2.04285 0.00201 0.00149 0.00149 0.00297 2.04582 + R13 4.00645 -0.00061 0.00349 -0.00920 -0.00571 4.00074 + R14 6.36934 -0.00091 -0.11588 0.23596 0.12008 6.48941 + R15 2.35336 0.00365 0.00191 0.00236 0.00426 2.35762 + R16 2.35772 -0.00247 -0.00145 -0.00176 -0.00322 2.35450 + R17 2.52516 -0.00015 -0.00027 0.00039 0.00012 2.52527 + R18 2.04642 0.00004 0.00020 -0.00110 -0.00091 2.04551 + R19 2.80713 0.00011 0.00066 -0.00072 -0.00007 2.80706 + R20 3.35351 -0.00016 0.00189 -0.00180 0.00010 3.35360 + R21 2.63983 0.00073 0.00038 0.00013 0.00050 2.64033 + R22 2.63955 -0.00034 0.00002 -0.00014 -0.00012 2.63943 + R23 2.62265 0.00014 0.00035 -0.00017 0.00018 2.62283 + R24 2.04975 -0.00027 -0.00024 -0.00015 -0.00040 2.04935 + R25 2.62802 -0.00033 -0.00040 -0.00019 -0.00059 2.62743 + R26 2.05039 -0.00016 -0.00020 -0.00021 -0.00041 2.04998 + R27 2.63178 -0.00001 -0.00017 0.00015 -0.00002 2.63176 + R28 2.04923 0.00001 0.00006 -0.00011 -0.00005 2.04918 + R29 2.62778 -0.00018 -0.00009 -0.00014 -0.00023 2.62755 + R30 2.04919 0.00003 0.00009 -0.00009 -0.00000 2.04919 + R31 2.04931 0.00003 0.00007 -0.00001 0.00005 2.04937 + R32 2.63104 -0.00031 -0.00027 -0.00055 -0.00082 2.63022 + R33 2.62523 0.00088 0.00097 0.00037 0.00134 2.62657 + R34 2.04963 0.00008 0.00010 -0.00008 0.00002 2.04965 + R35 2.63292 -0.00018 0.00000 -0.00013 -0.00013 2.63279 + R36 3.36950 0.00018 0.00138 0.00068 0.00207 3.37157 + R37 2.62286 0.00018 0.00012 -0.00030 -0.00018 2.62268 + R38 2.05224 -0.00099 -0.00142 -0.00067 -0.00209 2.05014 + R39 2.63925 -0.00011 0.00003 0.00021 0.00024 2.63949 + R40 2.05163 0.00008 0.00010 -0.00001 0.00010 2.05173 + R41 2.63700 0.00036 -0.00002 0.00001 -0.00001 2.63700 + R42 2.84349 -0.00024 -0.00044 -0.00009 -0.00053 2.84297 + R43 2.05200 -0.00016 -0.00015 -0.00016 -0.00031 2.05169 + R44 2.06975 0.00000 0.00001 -0.00002 -0.00000 2.06975 + R45 2.06478 -0.00003 -0.00002 -0.00014 -0.00017 2.06461 + R46 2.06401 0.00004 0.00012 0.00003 0.00015 2.06415 + R47 3.32919 0.00221 0.00486 0.00071 0.00558 3.33477 + R48 2.65525 0.00078 -0.00071 0.00088 0.00017 2.65543 + R49 2.66002 -0.00105 -0.00114 0.00128 0.00014 2.66016 + R50 2.62915 -0.00046 -0.00028 -0.00141 -0.00169 2.62746 + R51 2.05024 0.00038 0.00031 0.00047 0.00078 2.05103 + R52 2.62857 -0.00043 -0.00015 0.00036 0.00021 2.62878 + R53 2.05209 -0.00017 -0.00010 -0.00014 -0.00024 2.05185 + R54 2.63634 0.00039 0.00057 0.00057 0.00114 2.63748 + R55 2.05531 -0.00032 -0.00043 0.00001 -0.00043 2.05488 + R56 2.64163 -0.00114 -0.00101 -0.00085 -0.00187 2.63977 + R57 2.05431 0.00016 0.00021 0.00033 0.00054 2.05486 + R58 2.84790 -0.00032 -0.00031 0.00014 -0.00017 2.84773 + R59 2.06692 0.00009 0.00001 0.00011 0.00011 2.06703 + R60 2.07073 0.00000 -0.00003 0.00025 0.00022 2.07095 + R61 2.06555 -0.00007 -0.00011 0.00011 -0.00000 2.06555 + A1 2.08497 -0.00031 0.00062 0.00016 0.00078 2.08575 + A2 2.11151 0.00028 -0.00098 0.00044 -0.00054 2.11097 + A3 2.08669 0.00003 0.00037 -0.00063 -0.00026 2.08643 + A4 2.09330 0.00033 0.00152 0.00149 0.00302 2.09632 + A5 2.09804 -0.00016 -0.00108 -0.00085 -0.00193 2.09611 + A6 2.09168 -0.00016 -0.00038 -0.00060 -0.00098 2.09070 + A7 2.13467 -0.00056 -0.00228 -0.00155 -0.00385 2.13082 + A8 2.10126 0.00080 0.00091 0.00068 0.00160 2.10286 + A9 2.04718 -0.00024 0.00140 0.00087 0.00228 2.04945 + A10 2.02704 -0.00101 -0.00068 -0.00147 -0.00216 2.02488 + A11 2.06075 0.00334 0.00235 0.00550 0.00794 2.06869 + A12 2.19483 -0.00230 -0.00150 -0.00391 -0.00531 2.18952 + A13 2.14168 0.00331 0.00504 0.00469 0.00980 2.15148 + A14 2.15224 -0.00472 -0.01147 -0.00734 -0.01861 2.13363 + A15 1.98624 0.00149 0.00740 0.00220 0.00977 1.99601 + A16 2.08419 -0.00175 -0.00407 -0.00322 -0.00733 2.07686 + A17 2.09550 0.00067 0.00204 0.00143 0.00347 2.09898 + A18 2.10349 0.00108 0.00203 0.00181 0.00385 2.10733 + A19 1.63310 -0.00096 -0.01088 -0.00301 -0.01629 1.61681 + A20 1.46101 -0.00038 0.00179 -0.02832 -0.02906 1.43196 + A21 2.71099 -0.00131 0.00613 -0.06664 -0.06112 2.64987 + A22 2.01700 0.00280 0.00411 0.00164 0.00574 2.02274 + A23 2.01993 -0.00079 -0.00238 -0.00183 -0.00423 2.01571 + A24 2.24597 -0.00198 -0.00172 0.00034 -0.00139 2.24458 + A25 2.20154 -0.00238 -0.00086 -0.01446 -0.01533 2.18621 + A26 1.94738 0.00130 0.00248 0.00608 0.00855 1.95593 + A27 2.13304 0.00107 -0.00165 0.00812 0.00646 2.13950 + A28 2.09060 0.00015 0.00099 -0.00348 -0.00246 2.08814 + A29 2.12318 -0.00049 0.00047 0.00138 0.00188 2.12505 + A30 2.06815 0.00038 -0.00106 0.00225 0.00122 2.06937 + A31 2.10870 0.00184 0.00301 0.00102 0.00403 2.11273 + A32 2.09021 -0.00159 -0.00204 -0.00182 -0.00386 2.08636 + A33 2.08415 -0.00024 -0.00097 0.00078 -0.00019 2.08396 + A34 2.09827 -0.00019 -0.00000 -0.00072 -0.00073 2.09754 + A35 2.08997 0.00034 0.00063 0.00092 0.00155 2.09152 + A36 2.09493 -0.00015 -0.00063 -0.00019 -0.00083 2.09410 + A37 2.09771 0.00040 0.00114 -0.00022 0.00092 2.09863 + A38 2.08772 -0.00027 -0.00044 0.00004 -0.00040 2.08732 + A39 2.09756 -0.00013 -0.00070 0.00018 -0.00052 2.09704 + A40 2.09781 0.00003 0.00038 0.00004 0.00042 2.09823 + A41 2.08882 0.00000 -0.00007 -0.00014 -0.00021 2.08861 + A42 2.09655 -0.00003 -0.00031 0.00009 -0.00021 2.09634 + A43 2.09698 -0.00008 -0.00037 -0.00033 -0.00069 2.09629 + A44 2.08824 0.00010 0.00027 0.00025 0.00053 2.08876 + A45 2.09791 -0.00002 0.00009 0.00007 0.00016 2.09807 + A46 2.09130 0.00008 -0.00019 0.00045 0.00026 2.09156 + A47 2.09551 -0.00000 0.00014 -0.00010 0.00004 2.09555 + A48 2.09635 -0.00007 0.00005 -0.00035 -0.00030 2.09605 + A49 2.09032 -0.00020 0.00011 -0.00072 -0.00061 2.08971 + A50 2.10104 -0.00013 -0.00057 0.00026 -0.00030 2.10074 + A51 2.09182 0.00034 0.00046 0.00045 0.00091 2.09273 + A52 2.09214 0.00002 -0.00060 0.00071 0.00012 2.09226 + A53 2.07677 0.00070 0.00156 0.00062 0.00220 2.07897 + A54 2.11222 -0.00070 -0.00061 -0.00123 -0.00182 2.11039 + A55 2.08937 0.00040 0.00081 0.00006 0.00087 2.09024 + A56 2.10197 -0.00041 -0.00069 -0.00022 -0.00091 2.10106 + A57 2.09181 0.00002 -0.00010 0.00016 0.00006 2.09187 + A58 2.11662 -0.00020 -0.00031 -0.00043 -0.00074 2.11588 + A59 2.07930 0.00010 0.00001 0.00026 0.00026 2.07956 + A60 2.08711 0.00011 0.00032 0.00017 0.00050 2.08761 + A61 2.06214 -0.00004 -0.00011 0.00020 0.00009 2.06223 + A62 2.11491 -0.00068 -0.00152 -0.00114 -0.00265 2.11226 + A63 2.10599 0.00071 0.00161 0.00094 0.00254 2.10853 + A64 2.11558 0.00002 0.00008 0.00019 0.00027 2.11585 + A65 2.08114 -0.00007 -0.00019 -0.00045 -0.00064 2.08050 + A66 2.08644 0.00005 0.00010 0.00027 0.00037 2.08681 + A67 1.77584 -0.00343 -0.00598 0.00010 -0.00589 1.76995 + A68 1.92850 0.00012 0.00031 0.00000 0.00032 1.92881 + A69 1.93893 0.00024 0.00116 0.00040 0.00156 1.94049 + A70 1.94471 -0.00035 -0.00118 -0.00064 -0.00182 1.94290 + A71 1.87603 -0.00005 0.00003 0.00033 0.00036 1.87640 + A72 1.87934 -0.00002 -0.00049 -0.00025 -0.00074 1.87860 + A73 1.89387 0.00006 0.00015 0.00017 0.00032 1.89419 + A74 1.49403 -0.00381 0.00122 0.00424 0.00546 1.49949 + A75 2.10556 0.00375 0.00534 0.00740 0.01274 2.11830 + A76 2.14833 -0.00377 -0.00694 -0.00417 -0.01112 2.13721 + A77 2.02884 0.00001 0.00150 -0.00306 -0.00154 2.02730 + A78 2.12630 -0.00031 -0.00106 0.00130 0.00027 2.12657 + A79 2.07380 0.00048 0.00136 0.00003 0.00141 2.07520 + A80 2.08265 -0.00016 -0.00015 -0.00152 -0.00165 2.08100 + A81 2.12407 0.00011 -0.00050 0.00150 0.00103 2.12510 + A82 2.07843 0.00002 0.00003 0.00027 0.00029 2.07872 + A83 2.08066 -0.00013 0.00048 -0.00179 -0.00131 2.07935 + A84 2.12088 -0.00004 0.00001 0.00117 0.00118 2.12206 + A85 2.07730 0.00018 0.00041 -0.00058 -0.00018 2.07713 + A86 2.08496 -0.00014 -0.00040 -0.00065 -0.00105 2.08390 + A87 2.12103 0.00031 -0.00013 0.00038 0.00026 2.12128 + A88 2.07968 -0.00030 -0.00025 -0.00086 -0.00112 2.07856 + A89 2.08248 -0.00000 0.00039 0.00048 0.00086 2.08334 + A90 2.04482 -0.00007 0.00032 -0.00162 -0.00129 2.04353 + A91 2.12207 0.00026 0.00019 0.00057 0.00076 2.12283 + A92 2.11610 -0.00020 -0.00050 0.00103 0.00052 2.11663 + A93 1.94583 -0.00016 -0.00088 0.00064 -0.00024 1.94559 + A94 1.94121 -0.00017 -0.00053 0.00005 -0.00048 1.94073 + A95 1.94172 -0.00003 0.00009 0.00026 0.00035 1.94207 + A96 1.87078 0.00013 0.00016 0.00003 0.00019 1.87097 + A97 1.88423 0.00021 0.00105 -0.00014 0.00091 1.88515 + A98 1.87676 0.00004 0.00019 -0.00091 -0.00072 1.87604 + D1 -0.01973 0.00046 0.00544 0.00002 0.00547 -0.01425 + D2 -3.14142 0.00002 -0.00005 -0.00253 -0.00256 3.13921 + D3 3.12754 0.00033 0.00378 0.00551 0.00926 3.13680 + D4 0.00585 -0.00011 -0.00171 0.00296 0.00123 0.00708 + D5 -0.00634 -0.00011 -0.00103 0.00266 0.00158 -0.00475 + D6 3.13264 0.00015 0.00077 0.00960 0.01030 -3.14025 + D7 3.12966 0.00002 0.00061 -0.00275 -0.00215 3.12751 + D8 -0.01455 0.00029 0.00241 0.00420 0.00656 -0.00798 + D9 0.02516 -0.00024 -0.00367 -0.00167 -0.00533 0.01983 + D10 -3.10226 -0.00053 -0.00599 -0.00152 -0.00753 -3.10979 + D11 -3.13627 0.00020 0.00179 0.00087 0.00267 -3.13360 + D12 0.01950 -0.00009 -0.00052 0.00101 0.00047 0.01997 + D13 -0.00364 -0.00030 -0.00247 0.00054 -0.00196 -0.00560 + D14 -3.11130 -0.00110 -0.01899 -0.00269 -0.02176 -3.13306 + D15 3.12419 -0.00002 -0.00022 0.00039 0.00018 3.12437 + D16 0.01654 -0.00082 -0.01674 -0.00284 -0.01963 -0.00309 + D17 -0.02354 0.00059 0.00704 0.00219 0.00922 -0.01432 + D18 -3.07635 -0.00063 -0.01497 0.00855 -0.00657 -3.08292 + D19 3.08115 0.00159 0.02497 0.00591 0.03087 3.11203 + D20 0.02834 0.00037 0.00296 0.01227 0.01509 0.04343 + D21 -2.82296 0.00043 0.01954 -0.00776 0.01180 -2.81116 + D22 0.29515 0.00131 0.01966 -0.00168 0.01799 0.31314 + D23 0.35618 -0.00050 0.00127 -0.01141 -0.01015 0.34602 + D24 -2.80890 0.00038 0.00139 -0.00534 -0.00396 -2.81286 + D25 0.02891 -0.00039 -0.00543 -0.00384 -0.00923 0.01968 + D26 -3.11005 -0.00066 -0.00724 -0.01081 -0.01799 -3.12804 + D27 3.08943 0.00041 0.01442 -0.01011 0.00408 3.09351 + D28 -0.04953 0.00014 0.01260 -0.01709 -0.00467 -0.05421 + D29 1.96991 0.00109 0.01737 0.01894 0.03581 2.00572 + D30 -1.60131 -0.00007 0.02510 -0.04542 -0.01973 -1.62104 + D31 -1.09005 -0.00014 -0.00286 0.02462 0.02117 -1.06888 + D32 1.62191 -0.00131 0.00487 -0.03974 -0.03437 1.58754 + D33 -1.02482 -0.00111 -0.02562 -0.02028 -0.04550 -1.07032 + D34 2.06422 -0.00131 -0.02643 -0.02565 -0.05168 2.01254 + D35 -2.46809 0.00162 -0.00365 0.04001 0.03595 -2.43214 + D36 0.62095 0.00142 -0.00447 0.03464 0.02977 0.65072 + D37 -1.12993 0.00326 -0.03839 0.40476 0.36587 -0.76406 + D38 0.35084 0.00051 -0.06365 0.35577 0.29263 0.64348 + D39 2.95050 0.00005 0.00489 -0.01065 -0.00575 2.94475 + D40 -0.24585 0.00103 0.01821 -0.00754 0.01066 -0.23519 + D41 -0.13333 0.00028 0.00567 -0.00459 0.00110 -0.13223 + D42 2.95351 0.00126 0.01898 -0.00148 0.01750 2.97101 + D43 2.34797 0.00053 0.01013 -0.00542 0.00471 2.35267 + D44 -0.81040 0.00052 0.01019 -0.00676 0.00343 -0.80697 + D45 -0.74059 -0.00040 -0.00278 -0.00841 -0.01120 -0.75179 + D46 2.38423 -0.00041 -0.00272 -0.00975 -0.01247 2.37176 + D47 2.33954 -0.00043 -0.01285 0.01155 -0.00132 2.33822 + D48 -0.85612 0.00054 0.00031 0.01446 0.01480 -0.84133 + D49 -3.13880 0.00003 0.00105 -0.00142 -0.00037 -3.13918 + D50 -0.00394 -0.00002 0.00070 -0.00182 -0.00112 -0.00506 + D51 0.01950 0.00004 0.00100 -0.00006 0.00094 0.02044 + D52 -3.12882 0.00000 0.00065 -0.00047 0.00019 -3.12863 + D53 -3.14043 -0.00004 -0.00095 0.00182 0.00087 -3.13956 + D54 -0.02017 -0.00002 -0.00127 0.00182 0.00055 -0.01961 + D55 -0.01537 -0.00002 -0.00085 0.00050 -0.00034 -0.01571 + D56 3.10489 -0.00001 -0.00117 0.00051 -0.00066 3.10423 + D57 -0.01251 -0.00004 -0.00050 -0.00045 -0.00095 -0.01346 + D58 3.13091 -0.00002 -0.00014 0.00004 -0.00010 3.13081 + D59 3.13583 -0.00000 -0.00015 -0.00005 -0.00021 3.13562 + D60 -0.00394 0.00002 0.00021 0.00044 0.00064 -0.00329 + D61 0.00425 -0.00001 0.00017 -0.00043 -0.00027 0.00398 + D62 3.13484 -0.00002 -0.00037 -0.00061 -0.00099 3.13386 + D63 -3.11590 -0.00002 0.00049 -0.00044 0.00005 -3.11584 + D64 0.01470 -0.00003 -0.00005 -0.00061 -0.00067 0.01403 + D65 0.00124 0.00001 -0.00020 0.00054 0.00034 0.00157 + D66 -3.13320 0.00004 0.00026 0.00087 0.00113 -3.13207 + D67 3.14099 -0.00001 -0.00056 0.00005 -0.00051 3.14048 + D68 0.00655 0.00002 -0.00010 0.00038 0.00028 0.00683 + D69 0.00289 0.00002 0.00037 -0.00009 0.00027 0.00317 + D70 3.13732 -0.00001 -0.00009 -0.00042 -0.00052 3.13681 + D71 -3.12764 0.00003 0.00091 0.00009 0.00099 -3.12664 + D72 0.00679 -0.00000 0.00045 -0.00025 0.00020 0.00700 + D73 -0.00266 -0.00013 -0.00096 -0.00119 -0.00214 -0.00480 + D74 3.07074 0.00027 0.00606 0.00043 0.00649 3.07723 + D75 3.14141 -0.00019 -0.00252 -0.00078 -0.00330 3.13811 + D76 -0.06838 0.00021 0.00450 0.00084 0.00534 -0.06304 + D77 0.01458 0.00011 0.00153 0.00020 0.00173 0.01631 + D78 -3.13454 0.00003 0.00042 0.00088 0.00129 -3.13324 + D79 -3.12948 0.00017 0.00309 -0.00021 0.00288 -3.12660 + D80 0.00459 0.00009 0.00198 0.00047 0.00244 0.00704 + D81 -0.01374 0.00008 0.00014 0.00114 0.00127 -0.01246 + D82 3.11846 0.00025 0.00339 0.00201 0.00540 3.12386 + D83 -3.08572 -0.00038 -0.00709 -0.00059 -0.00768 -3.09340 + D84 0.04647 -0.00021 -0.00383 0.00028 -0.00355 0.04292 + D85 2.34979 -0.00006 -0.00246 -0.01054 -0.01299 2.33680 + D86 -0.86081 0.00038 0.00465 -0.00883 -0.00419 -0.86500 + D87 0.01875 -0.00001 0.00014 -0.00011 0.00003 0.01878 + D88 3.14138 0.00006 0.00133 -0.00029 0.00103 -3.14077 + D89 -3.11349 -0.00018 -0.00310 -0.00097 -0.00407 -3.11757 + D90 0.00914 -0.00011 -0.00191 -0.00116 -0.00307 0.00607 + D91 -0.00704 -0.00000 0.00041 -0.00086 -0.00045 -0.00749 + D92 -3.13039 0.00005 0.00167 -0.00052 0.00115 -3.12923 + D93 -3.12959 -0.00007 -0.00078 -0.00067 -0.00145 -3.13104 + D94 0.03025 -0.00002 0.00048 -0.00033 0.00015 0.03040 + D95 -0.00972 -0.00004 -0.00124 0.00081 -0.00043 -0.01015 + D96 3.13942 0.00004 -0.00013 0.00014 0.00001 3.13943 + D97 3.11372 -0.00011 -0.00253 0.00044 -0.00208 3.11164 + D98 -0.02032 -0.00003 -0.00141 -0.00023 -0.00165 -0.02197 + D99 1.62962 -0.00016 0.00128 -0.02074 -0.01945 1.61016 + D100 -2.57293 0.00001 0.00228 -0.02006 -0.01778 -2.59071 + D101 -0.45892 0.00002 0.00246 -0.02000 -0.01755 -0.47647 + D102 -1.49327 -0.00010 0.00259 -0.02037 -0.01778 -1.51105 + D103 0.58737 0.00007 0.00359 -0.01970 -0.01611 0.57125 + D104 2.70138 0.00008 0.00377 -0.01964 -0.01588 2.68550 + D105 2.02858 -0.00128 -0.08873 0.24566 0.15693 2.18552 + D106 -1.07909 -0.00081 -0.08594 0.23964 0.15370 -0.92539 + D107 -3.08239 0.00020 -0.00660 0.00255 -0.00410 -3.08650 + D108 0.02730 0.00050 0.00144 -0.00444 -0.00304 0.02425 + D109 0.02751 -0.00031 -0.00941 0.00814 -0.00127 0.02625 + D110 3.13721 -0.00001 -0.00137 0.00115 -0.00021 3.13700 + D111 3.08108 -0.00014 0.00696 -0.00698 -0.00007 3.08100 + D112 -0.05312 -0.00021 0.00335 -0.00428 -0.00098 -0.05410 + D113 -0.02798 0.00023 0.00954 -0.01295 -0.00342 -0.03140 + D114 3.12101 0.00016 0.00592 -0.01025 -0.00433 3.11668 + D115 -0.00706 0.00022 0.00336 0.00250 0.00586 -0.00120 + D116 3.12476 0.00022 0.00590 -0.00502 0.00088 3.12565 + D117 -3.11660 -0.00009 -0.00473 0.00950 0.00475 -3.11185 + D118 0.01523 -0.00009 -0.00219 0.00197 -0.00023 0.01500 + D119 0.00805 -0.00006 -0.00363 0.00734 0.00369 0.01174 + D120 -3.13600 -0.00000 -0.00292 0.00578 0.00285 -3.13315 + D121 -3.14094 0.00001 -0.00001 0.00464 0.00460 -3.13634 + D122 -0.00181 0.00007 0.00070 0.00308 0.00376 0.00195 + D123 -0.01386 -0.00003 0.00296 -0.00850 -0.00553 -0.01939 + D124 3.10671 -0.00004 0.00376 -0.00961 -0.00585 3.10085 + D125 3.13755 -0.00003 0.00041 -0.00095 -0.00054 3.13701 + D126 -0.02508 -0.00004 0.00121 -0.00206 -0.00086 -0.02593 + D127 0.01336 -0.00004 -0.00282 0.00367 0.00085 0.01421 + D128 -3.10728 -0.00003 -0.00363 0.00479 0.00116 -3.10612 + D129 -3.12577 -0.00010 -0.00354 0.00524 0.00169 -3.12408 + D130 0.03678 -0.00009 -0.00434 0.00635 0.00201 0.03878 + D131 2.41961 0.00010 -0.00038 0.01653 0.01614 2.43575 + D132 -1.77660 0.00004 -0.00113 0.01703 0.01590 -1.76070 + D133 0.31520 -0.00004 -0.00118 0.01609 0.01490 0.33010 + D134 -0.74387 0.00009 0.00046 0.01534 0.01579 -0.72808 + D135 1.34310 0.00003 -0.00029 0.01584 0.01555 1.35865 + D136 -2.84828 -0.00005 -0.00034 0.01490 0.01455 -2.83373 + Item Value Threshold Converged? + Maximum Force 0.004724 0.000450 NO + RMS Force 0.000947 0.000300 NO + Maximum Displacement 2.086177 0.001800 NO + RMS Displacement 0.463946 0.001200 NO + Predicted change in Energy=-1.216837D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.142178 -1.951814 1.240838 + 2 6 0 0.936923 -2.906865 0.253021 + 3 6 0 0.819773 -2.520824 -1.075385 + 4 6 0 0.924596 -1.185024 -1.472240 + 5 6 0 1.146881 -0.261529 -0.454895 + 6 6 0 1.245876 -0.613629 0.886932 + 7 1 0 1.231177 -2.237624 2.282785 + 8 1 0 0.856680 -3.955412 0.518511 + 9 1 0 0.630387 -3.257013 -1.846845 + 10 1 0 1.407084 0.140705 1.646552 + 11 53 0 1.234164 1.837793 -0.822478 + 12 6 0 0.769740 -0.846956 -2.969283 + 13 8 0 1.222315 0.259021 -3.327748 + 14 8 0 0.224898 -1.726118 -3.663983 + 15 6 0 -0.507277 2.209643 0.322614 + 16 6 0 -1.722273 1.718891 0.060525 + 17 6 0 -2.801034 1.848227 1.073469 + 18 6 0 -4.086218 2.257925 0.709286 + 19 6 0 -2.533572 1.535123 2.408113 + 20 6 0 -5.079897 2.375414 1.671147 + 21 1 0 -4.304772 2.491136 -0.327015 + 22 6 0 -3.533109 1.648618 3.367899 + 23 1 0 -1.546429 1.183305 2.688412 + 24 6 0 -4.806579 2.070375 3.002228 + 25 1 0 -6.071774 2.703743 1.380869 + 26 1 0 -3.317355 1.396232 4.400197 + 27 1 0 -5.587235 2.154560 3.750282 + 28 6 0 -4.157132 -0.862892 -1.598869 + 29 6 0 -2.966092 -0.511882 -0.970010 + 30 6 0 -2.425094 -1.345283 0.006620 + 31 6 0 -3.085476 -2.514435 0.357540 + 32 6 0 -4.277782 -2.888041 -0.266766 + 33 6 0 -4.796860 -2.047065 -1.251939 + 34 1 0 -4.586991 -0.218351 -2.357950 + 35 1 0 -1.488737 -1.087889 0.490322 + 36 1 0 -2.655368 -3.156191 1.120404 + 37 1 0 -5.721369 -2.316334 -1.753479 + 38 16 0 -2.107241 0.960476 -1.497035 + 39 1 0 -0.297233 2.808719 1.199347 + 40 6 0 -4.998031 -4.148396 0.128288 + 41 1 0 -5.742269 -3.938119 0.903848 + 42 1 0 -5.525040 -4.585341 -0.723179 + 43 1 0 -4.305634 -4.893057 0.527274 + 44 16 0 4.590954 1.167343 -1.096615 + 45 6 0 4.379919 0.166706 0.341543 + 46 6 0 4.763814 -1.184962 0.354975 + 47 6 0 3.789889 0.655965 1.522261 + 48 6 0 4.543311 -1.999230 1.460205 + 49 1 0 5.219390 -1.609714 -0.533864 + 50 6 0 3.565948 -0.164319 2.623219 + 51 1 0 3.496434 1.700139 1.572538 + 52 6 0 3.929179 -1.513151 2.615424 + 53 1 0 4.845577 -3.042797 1.415089 + 54 1 0 3.099872 0.257294 3.510587 + 55 6 0 3.642899 -2.407240 3.794218 + 56 1 0 3.849208 -1.899884 4.741044 + 57 1 0 2.590768 -2.713275 3.813113 + 58 1 0 4.248830 -3.316269 3.758854 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1363986 0.0715433 0.0689818 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5135.6059502141 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5135.5480897245 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5135.5387993864 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.02D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 8.73D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.872958 -0.485729 0.021590 -0.039325 Ang= -58.39 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 64394067. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 4625. + Iteration 1 A*A^-1 deviation from orthogonality is 4.87D-15 for 1477 851. + Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 4625. + Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 4628 4551. + Error on total polarization charges = 0.06760 + SCF Done: E(RwB97XD) = -8986.03537311 A.U. after 19 cycles + NFock= 19 Conv=0.73D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.83 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001731800 -0.000375400 -0.000647984 + 2 6 -0.000375926 -0.000003241 -0.000405409 + 3 6 0.000511876 0.000198840 0.001141147 + 4 6 0.000136613 0.000744036 -0.000225242 + 5 6 -0.002958310 0.000775249 0.001936740 + 6 6 -0.008879428 0.000772673 -0.002123516 + 7 1 -0.001742788 -0.000877037 -0.001345127 + 8 1 0.000040312 -0.000046649 0.000066411 + 9 1 -0.000021152 -0.000276042 -0.000356040 + 10 1 -0.006329530 -0.002848340 0.000589397 + 11 53 -0.001789019 -0.001767224 -0.000123301 + 12 6 0.000859072 -0.000090851 0.001234197 + 13 8 -0.000036355 -0.001085971 -0.001302745 + 14 8 0.000060449 0.000192092 -0.001315904 + 15 6 0.000929329 0.000238167 0.000833346 + 16 6 0.000166826 0.000382342 -0.000395452 + 17 6 -0.000195847 -0.000366675 -0.000109444 + 18 6 -0.000274295 0.000133948 0.000071836 + 19 6 -0.000139069 -0.000109741 -0.000192623 + 20 6 0.000025804 0.000133550 0.000065967 + 21 1 0.000020803 0.000005160 0.000074226 + 22 6 0.000111781 -0.000092090 -0.000002857 + 23 1 -0.000010341 -0.000004039 -0.000033808 + 24 6 0.000102620 -0.000037978 0.000007133 + 25 1 -0.000042375 0.000001290 0.000001162 + 26 1 -0.000020360 0.000051675 0.000004722 + 27 1 -0.000031583 0.000035428 -0.000010618 + 28 6 0.000106064 0.000156585 -0.000120877 + 29 6 0.000044566 -0.000181039 -0.000139869 + 30 6 0.000203500 0.000039985 0.000005384 + 31 6 -0.000065482 0.000015787 0.000183756 + 32 6 -0.000139628 0.000007014 0.000075889 + 33 6 -0.000155389 -0.000137610 0.000200148 + 34 1 0.000051506 0.000083247 -0.000120806 + 35 1 -0.000271429 0.000000421 -0.000155106 + 36 1 0.000012247 0.000041432 0.000036541 + 37 1 0.000034746 -0.000013696 -0.000007972 + 38 16 0.000053413 -0.000385798 0.000080764 + 39 1 -0.000191763 0.000276174 0.000487515 + 40 6 0.000005047 0.000061221 -0.000187737 + 41 1 0.000044483 0.000008762 0.000095783 + 42 1 -0.000010779 0.000016018 0.000069007 + 43 1 0.000080202 0.000057281 -0.000006306 + 44 16 0.000700532 0.000989313 -0.000948732 + 45 6 0.000519309 0.001735947 0.001288580 + 46 6 -0.002533897 -0.000546126 0.001189413 + 47 6 0.008830848 0.000099406 0.000016464 + 48 6 -0.000333943 -0.000153792 -0.000065914 + 49 1 0.000557854 -0.000182184 0.000052984 + 50 6 0.010398218 -0.000853203 0.001499570 + 51 1 -0.000140264 -0.000185614 0.000396774 + 52 6 0.003086563 0.002992015 -0.001453975 + 53 1 0.000029257 0.000166725 -0.000051864 + 54 1 -0.000681765 -0.000031598 0.000004299 + 55 6 0.000868933 -0.000149560 -0.000652205 + 56 1 -0.000102755 0.000063145 -0.000083010 + 57 1 0.000758985 0.000364733 0.000854516 + 58 1 -0.000146487 -0.000038166 0.000020771 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010398218 RMS 0.001522124 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.127117816 RMS 0.009796601 + Search for a local minimum. + Step number 13 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 11 13 12 + DE= 8.31D-03 DEPred=-1.22D-03 R=-6.83D+00 + Trust test=-6.83D+00 RLast= 5.55D-01 DXMaxT set to 3.36D-01 + ITU= -1 0 1 1 1 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00006 0.00002 0.00126 0.00304 0.00453 + Eigenvalues --- 0.00488 0.00696 0.00830 0.00885 0.01151 + Eigenvalues --- 0.01492 0.01563 0.01579 0.01645 0.01677 + Eigenvalues --- 0.01736 0.01739 0.01777 0.01785 0.01792 + Eigenvalues --- 0.01803 0.01844 0.01887 0.02076 0.02093 + Eigenvalues --- 0.02162 0.02252 0.02296 0.02348 0.02383 + Eigenvalues --- 0.02390 0.02424 0.02443 0.02529 0.02549 + Eigenvalues --- 0.02581 0.02597 0.02655 0.02703 0.02721 + Eigenvalues --- 0.02741 0.02755 0.02875 0.02895 0.02907 + Eigenvalues --- 0.02925 0.02998 0.03407 0.03801 0.04563 + Eigenvalues --- 0.05546 0.05601 0.05748 0.05765 0.06059 + Eigenvalues --- 0.08644 0.09714 0.10303 0.10745 0.11088 + Eigenvalues --- 0.11091 0.11288 0.11348 0.11356 0.11492 + Eigenvalues --- 0.11769 0.11780 0.11871 0.11900 0.12055 + Eigenvalues --- 0.12098 0.12180 0.12206 0.12309 0.12545 + Eigenvalues --- 0.12583 0.12652 0.12774 0.14188 0.14226 + Eigenvalues --- 0.14308 0.14522 0.14586 0.15172 0.16140 + Eigenvalues --- 0.16867 0.17271 0.17348 0.17704 0.17805 + Eigenvalues --- 0.17933 0.18176 0.18357 0.19170 0.19191 + Eigenvalues --- 0.19322 0.19381 0.19433 0.19523 0.19562 + Eigenvalues --- 0.19912 0.19962 0.20482 0.21485 0.22524 + Eigenvalues --- 0.23099 0.24090 0.25456 0.26291 0.26952 + Eigenvalues --- 0.28500 0.28826 0.29209 0.32319 0.32379 + Eigenvalues --- 0.32689 0.33312 0.33391 0.33603 0.33981 + Eigenvalues --- 0.34175 0.34513 0.34637 0.35384 0.35593 + Eigenvalues --- 0.35714 0.35764 0.35805 0.35988 0.36018 + Eigenvalues --- 0.36026 0.36072 0.36109 0.36123 0.36158 + Eigenvalues --- 0.36249 0.36278 0.36321 0.36356 0.36506 + Eigenvalues --- 0.36606 0.37757 0.39133 0.41080 0.41486 + Eigenvalues --- 0.42123 0.42166 0.42230 0.42650 0.42893 + Eigenvalues --- 0.44142 0.46317 0.47021 0.47579 0.47657 + Eigenvalues --- 0.47861 0.47884 0.48039 0.49260 0.50457 + Eigenvalues --- 0.51266 0.51455 0.51715 0.56685 0.58034 + Eigenvalues --- 0.68023 0.79551 1.06854 + RFO step: Lambda=-1.28618063D-02 EMin=-6.13274113D-05 + Quartic linear search produced a step of -0.69044. + Iteration 1 RMS(Cart)= 0.33604224 RMS(Int)= 0.01247885 + Iteration 2 RMS(Cart)= 0.10559635 RMS(Int)= 0.00112358 + Iteration 3 RMS(Cart)= 0.00259336 RMS(Int)= 0.00015600 + Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00015600 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015600 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62532 -0.00089 -0.00187 0.00727 0.00537 2.63069 + R2 2.62307 0.00012 -0.00009 0.00010 -0.00001 2.62306 + R3 2.04864 -0.00200 0.00013 -0.00147 -0.00134 2.04731 + R4 2.62353 -0.00244 -0.00038 -0.00145 -0.00183 2.62170 + R5 2.04961 0.00007 0.00000 -0.00020 -0.00020 2.04942 + R6 2.64078 -0.00082 -0.00051 0.00317 0.00268 2.64346 + R7 2.04666 0.00019 -0.00106 0.00344 0.00237 2.04903 + R8 2.63021 0.00062 0.00299 -0.00977 -0.00677 2.62345 + R9 2.91496 0.00137 -0.00423 0.01618 0.01195 2.92691 + R10 2.62820 -0.00732 0.00163 -0.00573 -0.00410 2.62410 + R11 4.03087 0.00095 0.00900 -0.02568 -0.01668 4.01419 + R12 2.04582 -0.00510 -0.00205 0.00530 0.00325 2.04907 + R13 4.00074 0.00015 0.00394 -0.00243 0.00152 4.00226 + R14 6.48941 0.01820 -0.08291 0.16423 0.08133 6.57074 + R15 2.35762 0.00100 -0.00294 0.00894 0.00599 2.36362 + R16 2.35450 -0.00056 0.00222 -0.00709 -0.00487 2.34963 + R17 2.52527 0.00022 -0.00008 0.00088 0.00079 2.52607 + R18 2.04551 0.00016 0.00063 -0.00112 -0.00050 2.04501 + R19 2.80706 0.00004 0.00005 -0.00035 -0.00030 2.80676 + R20 3.35360 0.00023 -0.00007 0.00462 0.00456 3.35816 + R21 2.64033 0.00024 -0.00035 0.00137 0.00102 2.64135 + R22 2.63943 -0.00021 0.00008 -0.00063 -0.00054 2.63889 + R23 2.62283 0.00013 -0.00012 0.00040 0.00027 2.62310 + R24 2.04935 -0.00006 0.00027 -0.00092 -0.00065 2.04870 + R25 2.62743 -0.00010 0.00041 -0.00139 -0.00098 2.62645 + R26 2.04998 -0.00002 0.00028 -0.00084 -0.00055 2.04943 + R27 2.63176 -0.00003 0.00001 -0.00020 -0.00018 2.63158 + R28 2.04918 0.00004 0.00003 0.00002 0.00005 2.04923 + R29 2.62755 -0.00008 0.00016 -0.00055 -0.00039 2.62716 + R30 2.04919 0.00003 0.00000 0.00003 0.00003 2.04922 + R31 2.04937 0.00004 -0.00004 0.00020 0.00016 2.04953 + R32 2.63022 -0.00005 0.00057 -0.00197 -0.00140 2.62882 + R33 2.62657 0.00044 -0.00093 0.00376 0.00283 2.62940 + R34 2.04965 0.00007 -0.00001 0.00032 0.00031 2.04995 + R35 2.63279 -0.00008 0.00009 -0.00024 -0.00015 2.63264 + R36 3.37157 -0.00003 -0.00143 0.00381 0.00238 3.37395 + R37 2.62268 0.00006 0.00012 -0.00051 -0.00038 2.62230 + R38 2.05014 -0.00026 0.00145 -0.00528 -0.00383 2.04631 + R39 2.63949 -0.00004 -0.00017 0.00081 0.00064 2.64013 + R40 2.05173 0.00005 -0.00007 0.00021 0.00015 2.05188 + R41 2.63700 0.00018 0.00000 -0.00007 -0.00006 2.63693 + R42 2.84297 -0.00010 0.00036 -0.00123 -0.00087 2.84210 + R43 2.05169 -0.00003 0.00021 -0.00074 -0.00052 2.05117 + R44 2.06975 0.00000 0.00000 0.00007 0.00007 2.06982 + R45 2.06461 -0.00001 0.00012 -0.00038 -0.00027 2.06434 + R46 2.06415 0.00004 -0.00010 0.00043 0.00033 2.06448 + R47 3.33477 0.00395 -0.00385 0.01346 0.00961 3.34438 + R48 2.65543 0.00143 -0.00012 0.00295 0.00293 2.65836 + R49 2.66016 -0.00163 -0.00010 -0.00348 -0.00349 2.65667 + R50 2.62746 0.00007 0.00117 -0.00143 -0.00025 2.62721 + R51 2.05103 0.00027 -0.00054 0.00211 0.00157 2.05260 + R52 2.62878 0.00013 -0.00014 -0.00057 -0.00073 2.62805 + R53 2.05185 -0.00040 0.00017 -0.00139 -0.00122 2.05063 + R54 2.63748 -0.00030 -0.00079 0.00217 0.00130 2.63878 + R55 2.05488 -0.00014 0.00029 -0.00125 -0.00096 2.05392 + R56 2.63977 -0.00275 0.00129 -0.00500 -0.00381 2.63595 + R57 2.05486 0.00010 -0.00038 0.00126 0.00088 2.05574 + R58 2.84773 0.00009 0.00012 -0.00112 -0.00100 2.84672 + R59 2.06703 0.00001 -0.00008 0.00016 0.00008 2.06711 + R60 2.07095 -0.00047 -0.00015 0.00008 -0.00007 2.07088 + R61 2.06555 -0.00003 0.00000 -0.00021 -0.00020 2.06534 + A1 2.08575 0.00185 -0.00054 0.00311 0.00254 2.08830 + A2 2.11097 -0.00113 0.00038 -0.00251 -0.00213 2.10884 + A3 2.08643 -0.00071 0.00018 -0.00056 -0.00038 2.08605 + A4 2.09632 -0.00131 -0.00209 0.00519 0.00310 2.09942 + A5 2.09611 0.00066 0.00134 -0.00396 -0.00263 2.09347 + A6 2.09070 0.00064 0.00068 -0.00108 -0.00041 2.09029 + A7 2.13082 -0.00144 0.00266 -0.00796 -0.00527 2.12555 + A8 2.10286 0.00112 -0.00110 0.00479 0.00367 2.10653 + A9 2.04945 0.00031 -0.00157 0.00321 0.00162 2.05108 + A10 2.02488 0.00204 0.00149 -0.00431 -0.00290 2.02198 + A11 2.06869 -0.00036 -0.00548 0.01387 0.00822 2.07691 + A12 2.18952 -0.00167 0.00367 -0.00890 -0.00540 2.18411 + A13 2.15148 -0.00089 -0.00676 0.02087 0.01416 2.16564 + A14 2.13363 -0.01122 0.01285 -0.04543 -0.03261 2.10103 + A15 1.99601 0.01172 -0.00675 0.02577 0.01901 2.01501 + A16 2.07686 -0.00027 0.00506 -0.01660 -0.01153 2.06533 + A17 2.09898 0.00056 -0.00240 0.00790 0.00551 2.10448 + A18 2.10733 -0.00026 -0.00266 0.00865 0.00600 2.11333 + A19 1.61681 -0.02892 0.01125 -0.03122 -0.01882 1.59799 + A20 1.43196 0.04785 0.02006 0.01597 0.03733 1.46929 + A21 2.64987 0.01552 0.04220 -0.01648 0.02632 2.67619 + A22 2.02274 0.00119 -0.00397 0.01257 0.00857 2.03132 + A23 2.01571 0.00077 0.00292 -0.01029 -0.00741 2.00830 + A24 2.24458 -0.00195 0.00096 -0.00194 -0.00101 2.24357 + A25 2.18621 -0.00061 0.01059 -0.04013 -0.02957 2.15664 + A26 1.95593 0.00072 -0.00590 0.02612 0.02019 1.97612 + A27 2.13950 -0.00011 -0.00446 0.01457 0.01008 2.14958 + A28 2.08814 0.00011 0.00170 0.00122 0.00287 2.09101 + A29 2.12505 0.00018 -0.00130 -0.00063 -0.00197 2.12308 + A30 2.06937 -0.00027 -0.00084 0.00050 -0.00039 2.06898 + A31 2.11273 0.00084 -0.00278 0.01056 0.00778 2.12050 + A32 2.08636 -0.00070 0.00266 -0.00936 -0.00670 2.07966 + A33 2.08396 -0.00014 0.00013 -0.00126 -0.00113 2.08283 + A34 2.09754 -0.00004 0.00050 -0.00117 -0.00067 2.09688 + A35 2.09152 0.00001 -0.00107 0.00358 0.00251 2.09403 + A36 2.09410 0.00004 0.00057 -0.00241 -0.00184 2.09226 + A37 2.09863 0.00021 -0.00063 0.00270 0.00207 2.10070 + A38 2.08732 -0.00012 0.00028 -0.00161 -0.00134 2.08598 + A39 2.09704 -0.00008 0.00036 -0.00111 -0.00075 2.09628 + A40 2.09823 0.00001 -0.00029 0.00100 0.00071 2.09894 + A41 2.08861 0.00000 0.00015 -0.00056 -0.00041 2.08820 + A42 2.09634 -0.00001 0.00015 -0.00044 -0.00030 2.09604 + A43 2.09629 -0.00002 0.00048 -0.00157 -0.00109 2.09520 + A44 2.08876 0.00006 -0.00036 0.00138 0.00102 2.08978 + A45 2.09807 -0.00004 -0.00011 0.00016 0.00005 2.09812 + A46 2.09156 -0.00001 -0.00018 0.00028 0.00010 2.09166 + A47 2.09555 -0.00002 -0.00003 -0.00008 -0.00010 2.09545 + A48 2.09605 0.00003 0.00021 -0.00022 -0.00001 2.09604 + A49 2.08971 -0.00005 0.00042 -0.00137 -0.00095 2.08877 + A50 2.10074 -0.00010 0.00021 -0.00131 -0.00110 2.09963 + A51 2.09273 0.00015 -0.00063 0.00268 0.00205 2.09478 + A52 2.09226 -0.00001 -0.00008 0.00011 0.00001 2.09227 + A53 2.07897 0.00039 -0.00152 0.00399 0.00244 2.08140 + A54 2.11039 -0.00037 0.00126 -0.00296 -0.00173 2.10866 + A55 2.09024 0.00015 -0.00060 0.00216 0.00156 2.09180 + A56 2.10106 -0.00023 0.00063 -0.00242 -0.00180 2.09926 + A57 2.09187 0.00007 -0.00004 0.00030 0.00025 2.09212 + A58 2.11588 -0.00003 0.00051 -0.00155 -0.00104 2.11485 + A59 2.07956 0.00001 -0.00018 0.00060 0.00042 2.07998 + A60 2.08761 0.00002 -0.00034 0.00099 0.00064 2.08825 + A61 2.06223 -0.00001 -0.00006 -0.00004 -0.00011 2.06212 + A62 2.11226 -0.00035 0.00183 -0.00671 -0.00487 2.10738 + A63 2.10853 0.00036 -0.00175 0.00668 0.00492 2.11345 + A64 2.11585 -0.00005 -0.00019 0.00066 0.00047 2.11632 + A65 2.08050 0.00002 0.00044 -0.00172 -0.00128 2.07923 + A66 2.08681 0.00003 -0.00025 0.00105 0.00079 2.08760 + A67 1.76995 -0.00132 0.00406 -0.01234 -0.00828 1.76167 + A68 1.92881 0.00009 -0.00022 0.00119 0.00096 1.92978 + A69 1.94049 0.00014 -0.00108 0.00429 0.00321 1.94370 + A70 1.94290 -0.00016 0.00125 -0.00502 -0.00376 1.93913 + A71 1.87640 -0.00003 -0.00025 0.00123 0.00098 1.87737 + A72 1.87860 -0.00005 0.00051 -0.00238 -0.00188 1.87672 + A73 1.89419 0.00002 -0.00022 0.00069 0.00047 1.89467 + A74 1.49949 0.12712 -0.00377 0.15732 0.15355 1.65303 + A75 2.11830 -0.00129 -0.00880 0.02251 0.01285 2.13115 + A76 2.13721 0.00348 0.00768 -0.01921 -0.01235 2.12485 + A77 2.02730 -0.00177 0.00106 -0.00149 -0.00078 2.02653 + A78 2.12657 0.00057 -0.00019 -0.00027 -0.00036 2.12622 + A79 2.07520 -0.00027 -0.00097 0.00399 0.00276 2.07797 + A80 2.08100 -0.00021 0.00114 -0.00288 -0.00200 2.07900 + A81 2.12510 0.00081 -0.00071 0.00116 0.00051 2.12561 + A82 2.07872 -0.00028 -0.00020 0.00068 0.00024 2.07896 + A83 2.07935 -0.00050 0.00091 -0.00166 -0.00099 2.07836 + A84 2.12206 0.00010 -0.00081 0.00102 0.00020 2.12227 + A85 2.07713 0.00005 0.00012 0.00157 0.00162 2.07875 + A86 2.08390 -0.00010 0.00073 -0.00240 -0.00174 2.08216 + A87 2.12128 0.00112 -0.00018 0.00244 0.00227 2.12355 + A88 2.07856 -0.00059 0.00077 -0.00261 -0.00184 2.07672 + A89 2.08334 -0.00053 -0.00060 0.00017 -0.00043 2.08291 + A90 2.04353 -0.00080 0.00089 -0.00223 -0.00142 2.04211 + A91 2.12283 0.00013 -0.00053 0.00085 0.00036 2.12319 + A92 2.11663 0.00068 -0.00036 0.00145 0.00112 2.11775 + A93 1.94559 -0.00037 0.00016 -0.00237 -0.00221 1.94339 + A94 1.94073 0.00165 0.00033 0.00079 0.00113 1.94186 + A95 1.94207 -0.00022 -0.00024 -0.00036 -0.00060 1.94148 + A96 1.87097 -0.00060 -0.00013 0.00028 0.00015 1.87112 + A97 1.88515 0.00010 -0.00063 0.00380 0.00317 1.88832 + A98 1.87604 -0.00061 0.00050 -0.00204 -0.00154 1.87450 + D1 -0.01425 -0.00118 -0.00378 0.01238 0.00861 -0.00564 + D2 3.13921 -0.00012 0.00177 -0.00211 -0.00034 3.13887 + D3 3.13680 -0.00209 -0.00639 0.00766 0.00129 3.13809 + D4 0.00708 -0.00104 -0.00085 -0.00683 -0.00767 -0.00059 + D5 -0.00475 0.00038 -0.00109 -0.00371 -0.00477 -0.00953 + D6 -3.14025 -0.00309 -0.00711 0.00512 -0.00197 3.14097 + D7 3.12751 0.00128 0.00149 0.00093 0.00244 3.12995 + D8 -0.00798 -0.00219 -0.00453 0.00976 0.00525 -0.00274 + D9 0.01983 0.00012 0.00368 -0.00797 -0.00430 0.01553 + D10 -3.10979 0.00092 0.00520 -0.01245 -0.00727 -3.11706 + D11 -3.13360 -0.00093 -0.00184 0.00645 0.00462 -3.12897 + D12 0.01997 -0.00013 -0.00032 0.00197 0.00165 0.02162 + D13 -0.00560 0.00157 0.00135 -0.00504 -0.00367 -0.00927 + D14 -3.13306 0.00093 0.01502 -0.05220 -0.03722 3.11290 + D15 3.12437 0.00081 -0.00012 -0.00068 -0.00077 3.12360 + D16 -0.00309 0.00016 0.01355 -0.04784 -0.03433 -0.03742 + D17 -0.01432 -0.00242 -0.00636 0.01389 0.00754 -0.00678 + D18 -3.08292 0.00407 0.00454 -0.00826 -0.00364 -3.08656 + D19 3.11203 -0.00171 -0.02132 0.06496 0.04356 -3.12760 + D20 0.04343 0.00478 -0.01042 0.04282 0.03238 0.07580 + D21 -2.81116 0.00069 -0.00815 0.04564 0.03751 -2.77365 + D22 0.31314 0.00076 -0.01242 0.06469 0.05228 0.36542 + D23 0.34602 -0.00005 0.00701 -0.00645 0.00055 0.34657 + D24 -2.81286 0.00002 0.00273 0.01259 0.01531 -2.79755 + D25 0.01968 0.00147 0.00637 -0.00981 -0.00347 0.01621 + D26 -3.12804 0.00496 0.01242 -0.01869 -0.00629 -3.13433 + D27 3.09351 -0.00539 -0.00282 0.00801 0.00524 3.09875 + D28 -0.05421 -0.00190 0.00323 -0.00087 0.00241 -0.05179 + D29 2.00572 0.00388 -0.02473 0.07984 0.05548 2.06120 + D30 -1.62104 0.01794 0.01362 0.06694 0.08014 -1.54090 + D31 -1.06888 0.01023 -0.01461 0.05938 0.04519 -1.02370 + D32 1.58754 0.02429 0.02373 0.04649 0.06985 1.65739 + D33 -1.07032 0.02118 0.03141 -0.09216 -0.06104 -1.13136 + D34 2.01254 0.02110 0.03568 -0.08072 -0.04532 1.96722 + D35 -2.43214 -0.02120 -0.02482 -0.07291 -0.09745 -2.52959 + D36 0.65072 -0.02128 -0.02055 -0.06148 -0.08173 0.56899 + D37 -0.76406 -0.04839 -0.25261 0.42891 0.17635 -0.58771 + D38 0.64348 -0.02634 -0.20205 0.39931 0.19721 0.84069 + D39 2.94475 0.00003 0.00397 0.01225 0.01621 2.96097 + D40 -0.23519 0.00042 -0.00736 0.04595 0.03859 -0.19660 + D41 -0.13223 0.00009 -0.00076 -0.00042 -0.00117 -0.13340 + D42 2.97101 0.00048 -0.01208 0.03329 0.02121 2.99222 + D43 2.35267 0.00033 -0.00325 0.01600 0.01277 2.36544 + D44 -0.80697 0.00032 -0.00237 0.01165 0.00930 -0.79767 + D45 -0.75179 -0.00006 0.00773 -0.01660 -0.00889 -0.76067 + D46 2.37176 -0.00007 0.00861 -0.02095 -0.01236 2.35940 + D47 2.33822 -0.00003 0.00091 0.01666 0.01760 2.35582 + D48 -0.84133 0.00036 -0.01022 0.05003 0.03978 -0.80155 + D49 -3.13918 0.00001 0.00026 -0.00291 -0.00267 3.14134 + D50 -0.00506 0.00002 0.00077 -0.00325 -0.00249 -0.00755 + D51 0.02044 0.00002 -0.00065 0.00151 0.00086 0.02130 + D52 -3.12863 0.00004 -0.00013 0.00117 0.00105 -3.12758 + D53 -3.13956 -0.00003 -0.00060 0.00330 0.00268 -3.13688 + D54 -0.01961 0.00000 -0.00038 0.00209 0.00169 -0.01792 + D55 -0.01571 -0.00003 0.00024 -0.00086 -0.00062 -0.01633 + D56 3.10423 0.00000 0.00046 -0.00207 -0.00161 3.10262 + D57 -0.01346 -0.00000 0.00065 -0.00153 -0.00088 -0.01434 + D58 3.13081 0.00001 0.00007 0.00070 0.00077 3.13158 + D59 3.13562 -0.00002 0.00014 -0.00121 -0.00108 3.13454 + D60 -0.00329 -0.00001 -0.00044 0.00101 0.00057 -0.00273 + D61 0.00398 0.00001 0.00018 0.00016 0.00034 0.00432 + D62 3.13386 0.00002 0.00068 -0.00204 -0.00136 3.13249 + D63 -3.11584 -0.00002 -0.00004 0.00138 0.00134 -3.11450 + D64 0.01403 -0.00001 0.00046 -0.00082 -0.00036 0.01367 + D65 0.00157 -0.00001 -0.00023 0.00082 0.00059 0.00216 + D66 -3.13207 -0.00001 -0.00078 0.00279 0.00201 -3.13006 + D67 3.14048 -0.00002 0.00036 -0.00142 -0.00106 3.13941 + D68 0.00683 -0.00002 -0.00019 0.00055 0.00036 0.00719 + D69 0.00317 0.00001 -0.00019 -0.00013 -0.00032 0.00285 + D70 3.13681 0.00000 0.00036 -0.00209 -0.00174 3.13507 + D71 -3.12664 -0.00000 -0.00069 0.00208 0.00139 -3.12525 + D72 0.00700 -0.00001 -0.00014 0.00011 -0.00003 0.00696 + D73 -0.00480 -0.00004 0.00148 -0.00742 -0.00594 -0.01074 + D74 3.07723 0.00014 -0.00448 0.01406 0.00959 3.08682 + D75 3.13811 -0.00008 0.00228 -0.00957 -0.00730 3.13082 + D76 -0.06304 0.00010 -0.00368 0.01191 0.00824 -0.05480 + D77 0.01631 0.00007 -0.00119 0.00547 0.00428 0.02058 + D78 -3.13324 0.00001 -0.00089 0.00373 0.00284 -3.13041 + D79 -3.12660 0.00010 -0.00199 0.00761 0.00562 -3.12097 + D80 0.00704 0.00004 -0.00169 0.00587 0.00418 0.01122 + D81 -0.01246 0.00000 -0.00088 0.00470 0.00382 -0.00864 + D82 3.12386 0.00011 -0.00373 0.01435 0.01061 3.13447 + D83 -3.09340 -0.00021 0.00530 -0.01742 -0.01210 -3.10550 + D84 0.04292 -0.00011 0.00245 -0.00777 -0.00531 0.03760 + D85 2.33680 0.00001 0.00897 0.00827 0.01724 2.35403 + D86 -0.86500 0.00020 0.00289 0.03009 0.03298 -0.83201 + D87 0.01878 0.00001 -0.00002 0.00005 0.00003 0.01882 + D88 -3.14077 0.00006 -0.00071 0.00243 0.00171 -3.13906 + D89 -3.11757 -0.00009 0.00281 -0.00953 -0.00672 -3.12429 + D90 0.00607 -0.00005 0.00212 -0.00716 -0.00504 0.00103 + D91 -0.00749 0.00001 0.00031 -0.00201 -0.00170 -0.00919 + D92 -3.12923 0.00003 -0.00080 0.00201 0.00121 -3.12802 + D93 -3.13104 -0.00003 0.00100 -0.00439 -0.00338 -3.13443 + D94 0.03040 -0.00002 -0.00010 -0.00037 -0.00047 0.02993 + D95 -0.01015 -0.00005 0.00030 -0.00075 -0.00045 -0.01060 + D96 3.13943 0.00001 -0.00001 0.00101 0.00101 3.14043 + D97 3.11164 -0.00008 0.00144 -0.00492 -0.00349 3.10815 + D98 -0.02197 -0.00001 0.00114 -0.00317 -0.00203 -0.02400 + D99 1.61016 -0.00009 0.01343 -0.04780 -0.03437 1.57579 + D100 -2.59071 0.00002 0.01228 -0.04271 -0.03043 -2.62114 + D101 -0.47647 0.00002 0.01212 -0.04232 -0.03021 -0.50668 + D102 -1.51105 -0.00007 0.01228 -0.04359 -0.03131 -1.54237 + D103 0.57125 0.00004 0.01112 -0.03850 -0.02737 0.54388 + D104 2.68550 0.00004 0.01096 -0.03811 -0.02715 2.65835 + D105 2.18552 -0.01254 -0.10835 -0.07374 -0.18207 2.00345 + D106 -0.92539 -0.02966 -0.10612 -0.14697 -0.25311 -1.17850 + D107 -3.08650 -0.01540 0.00283 -0.08444 -0.08208 3.11461 + D108 0.02425 -0.01194 0.00210 -0.05241 -0.05065 -0.02640 + D109 0.02625 0.00078 0.00087 -0.01592 -0.01502 0.01123 + D110 3.13700 0.00424 0.00014 0.01611 0.01641 -3.12978 + D111 3.08100 0.01754 0.00005 0.09270 0.09228 -3.10990 + D112 -0.05410 0.01199 0.00068 0.06093 0.06120 0.00710 + D113 -0.03140 0.00125 0.00236 0.02261 0.02502 -0.00638 + D114 3.11668 -0.00429 0.00299 -0.00916 -0.00606 3.11062 + D115 -0.00120 -0.00258 -0.00405 0.00041 -0.00372 -0.00492 + D116 3.12565 0.00090 -0.00061 0.01528 0.01467 3.14032 + D117 -3.11185 -0.00604 -0.00328 -0.03183 -0.03525 3.13609 + D118 0.01500 -0.00257 0.00016 -0.01697 -0.01686 -0.00186 + D119 0.01174 -0.00158 -0.00255 -0.01410 -0.01675 -0.00501 + D120 -3.13315 -0.00214 -0.00197 -0.01115 -0.01313 3.13690 + D121 -3.13634 0.00397 -0.00318 0.01769 0.01432 -3.12202 + D122 0.00195 0.00340 -0.00260 0.02064 0.01794 0.01989 + D123 -0.01939 0.00218 0.00382 0.00896 0.01282 -0.00657 + D124 3.10085 0.00302 0.00404 0.01240 0.01647 3.11732 + D125 3.13701 -0.00131 0.00037 -0.00599 -0.00563 3.13137 + D126 -0.02593 -0.00047 0.00059 -0.00255 -0.00199 -0.02792 + D127 0.01421 -0.00013 -0.00059 -0.00222 -0.00278 0.01143 + D128 -3.10612 -0.00095 -0.00080 -0.00564 -0.00640 -3.11252 + D129 -3.12408 0.00044 -0.00117 -0.00517 -0.00640 -3.13048 + D130 0.03878 -0.00039 -0.00139 -0.00859 -0.01003 0.02876 + D131 2.43575 -0.00057 -0.01115 0.03656 0.02542 2.46117 + D132 -1.76070 -0.00046 -0.01098 0.03586 0.02489 -1.73581 + D133 0.33010 -0.00028 -0.01029 0.03358 0.02330 0.35340 + D134 -0.72808 0.00028 -0.01090 0.04010 0.02919 -0.69889 + D135 1.35865 0.00039 -0.01074 0.03940 0.02866 1.38732 + D136 -2.83373 0.00057 -0.01005 0.03712 0.02707 -2.80666 + Item Value Threshold Converged? + Maximum Force 0.127118 0.000450 NO + RMS Force 0.009797 0.000300 NO + Maximum Displacement 2.164338 0.001800 NO + RMS Displacement 0.434892 0.001200 NO + Predicted change in Energy=-8.160451D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.074619 -1.916049 1.257342 + 2 6 0 0.975890 -2.800762 0.187071 + 3 6 0 0.891208 -2.320895 -1.111884 + 4 6 0 0.919905 -0.951229 -1.394726 + 5 6 0 1.026377 -0.108473 -0.296676 + 6 6 0 1.094802 -0.548840 1.018483 + 7 1 0 1.137972 -2.281112 2.275402 + 8 1 0 0.962263 -3.869982 0.367990 + 9 1 0 0.791298 -3.003246 -1.948620 + 10 1 0 1.170696 0.153741 1.840902 + 11 53 0 0.981997 1.999845 -0.552289 + 12 6 0 0.859572 -0.488061 -2.871475 + 13 8 0 1.287329 0.662617 -3.111055 + 14 8 0 0.389922 -1.321127 -3.666082 + 15 6 0 -0.775959 2.162702 0.617580 + 16 6 0 -1.952390 1.637686 0.260880 + 17 6 0 -3.070124 1.598515 1.238207 + 18 6 0 -4.371077 1.957575 0.874499 + 19 6 0 -2.818390 1.168682 2.542781 + 20 6 0 -5.394765 1.910280 1.810771 + 21 1 0 -4.580675 2.280300 -0.139033 + 22 6 0 -3.846916 1.116835 3.476135 + 23 1 0 -1.817502 0.854768 2.818177 + 24 6 0 -5.136155 1.488963 3.112644 + 25 1 0 -6.399276 2.199543 1.522291 + 26 1 0 -3.641776 0.773394 4.484048 + 27 1 0 -5.940537 1.443039 3.838687 + 28 6 0 -4.193658 -0.892375 -1.722689 + 29 6 0 -3.058795 -0.538313 -1.000249 + 30 6 0 -2.551993 -1.405614 -0.034973 + 31 6 0 -3.187487 -2.614825 0.209077 + 32 6 0 -4.321259 -2.994678 -0.513522 + 33 6 0 -4.807589 -2.118032 -1.484156 + 34 1 0 -4.599946 -0.217924 -2.468887 + 35 1 0 -1.665173 -1.139469 0.526547 + 36 1 0 -2.784426 -3.281380 0.965529 + 37 1 0 -5.686437 -2.389799 -2.060292 + 38 16 0 -2.231001 0.998868 -1.373818 + 39 1 0 -0.617898 2.678223 1.555853 + 40 6 0 -5.012680 -4.299672 -0.229164 + 41 1 0 -5.789829 -4.165758 0.530962 + 42 1 0 -5.493273 -4.698964 -1.125234 + 43 1 0 -4.307914 -5.044139 0.148427 + 44 16 0 4.418049 1.666782 -0.967918 + 45 6 0 4.572738 0.322129 0.172285 + 46 6 0 4.964309 -0.965096 -0.238387 + 47 6 0 4.356559 0.492730 1.550896 + 48 6 0 5.114506 -2.009400 0.666978 + 49 1 0 5.154980 -1.147492 -1.292037 + 50 6 0 4.514009 -0.554554 2.452261 + 51 1 0 4.081223 1.473516 1.924784 + 52 6 0 4.889271 -1.831080 2.033489 + 53 1 0 5.417894 -2.986822 0.301014 + 54 1 0 4.339076 -0.370497 3.510060 + 55 6 0 5.021683 -2.969127 3.011558 + 56 1 0 5.482803 -2.638753 3.946847 + 57 1 0 4.042710 -3.391766 3.264350 + 58 1 0 5.629888 -3.777667 2.598216 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1411209 0.0666671 0.0626239 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5058.3883076263 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5058.3344626538 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5058.3249424970 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.11D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.74D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.839784 -0.540634 -0.003983 -0.049619 Ang= -65.77 deg. + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.997477 -0.063286 -0.016544 -0.027569 Ang= -8.14 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 69235248. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2412. + Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3196 765. + Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2412. + Iteration 1 A^-1*A deviation from orthogonality is 9.15D-14 for 1640 1612. + Error on total polarization charges = 0.06866 + SCF Done: E(RwB97XD) = -8986.04285428 A.U. after 18 cycles + NFock= 18 Conv=0.85D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.97 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000134529 -0.000677154 0.000093767 + 2 6 0.000198867 0.000873708 0.000034510 + 3 6 -0.000639680 -0.000473519 -0.000686797 + 4 6 0.002329829 -0.001469815 0.000668371 + 5 6 -0.000980084 -0.001583324 -0.003141759 + 6 6 0.000150991 -0.000297463 0.001523989 + 7 1 0.000248584 0.000106428 0.000494308 + 8 1 -0.000045935 0.000081194 0.000035843 + 9 1 0.000433904 0.000431950 -0.000113329 + 10 1 -0.000538221 -0.000760885 0.000230618 + 11 53 0.001940225 0.002353160 -0.002367960 + 12 6 -0.001153165 0.002933728 -0.000572630 + 13 8 -0.001464495 -0.000278358 0.004167299 + 14 8 -0.000011584 -0.002052555 -0.000283654 + 15 6 0.000187141 -0.001398597 -0.000087734 + 16 6 -0.000013303 0.000613449 -0.000274741 + 17 6 -0.000197015 0.000314317 -0.000148382 + 18 6 0.000462054 0.000041145 0.000081801 + 19 6 0.000098889 0.000168229 0.000022309 + 20 6 -0.000029343 -0.000055201 0.000078153 + 21 1 0.000107406 -0.000282184 -0.000124621 + 22 6 -0.000189543 0.000015698 0.000040184 + 23 1 0.000115460 0.000044853 0.000083177 + 24 6 -0.000104077 0.000106259 0.000069005 + 25 1 -0.000007530 0.000001231 -0.000011615 + 26 1 0.000040526 0.000039769 -0.000038157 + 27 1 -0.000024299 0.000005587 -0.000055628 + 28 6 -0.000187476 -0.000232717 0.000505304 + 29 6 0.000101367 0.000148736 -0.000406718 + 30 6 -0.000464500 -0.000704681 0.000443883 + 31 6 0.000087636 -0.000218261 -0.000447785 + 32 6 0.000090196 0.000279770 -0.000173415 + 33 6 0.000314860 -0.000015683 -0.000373328 + 34 1 -0.000139551 -0.000099915 0.000173643 + 35 1 0.001458952 0.000125254 0.000140391 + 36 1 -0.000042297 0.000007161 -0.000055598 + 37 1 -0.000169699 0.000023228 0.000076673 + 38 16 -0.001198473 0.000590854 0.000683116 + 39 1 -0.000305235 0.000208772 0.000151774 + 40 6 -0.000062765 -0.000045094 0.000119979 + 41 1 -0.000001124 0.000002232 -0.000064338 + 42 1 -0.000018896 -0.000020370 -0.000065267 + 43 1 -0.000130658 -0.000058295 0.000071439 + 44 16 0.000145163 0.000473949 0.001818507 + 45 6 0.003101000 -0.000285578 -0.001663229 + 46 6 -0.002399932 -0.000470777 -0.001155729 + 47 6 0.001342436 0.000327570 0.000759382 + 48 6 -0.000761190 0.000763998 0.000676634 + 49 1 -0.000105949 0.000299046 -0.000088627 + 50 6 -0.000669585 0.001179271 -0.000600832 + 51 1 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-0.00316 0.00000 -0.00317 -0.01180 + D82 3.13447 -0.00039 -0.00994 0.00000 -0.00994 3.12453 + D83 -3.10550 0.00008 0.01228 0.00000 0.01227 -3.09324 + D84 0.03760 -0.00004 0.00550 0.00000 0.00550 0.04310 + D85 2.35403 -0.00115 -0.00263 0.00000 -0.00263 2.35140 + D86 -0.83201 -0.00151 -0.01788 0.00000 -0.01788 -0.84989 + D87 0.01882 0.00003 -0.00004 0.00000 -0.00004 0.01877 + D88 -3.13906 0.00006 -0.00170 0.00000 -0.00170 -3.14076 + D89 -3.12429 0.00014 0.00670 0.00000 0.00670 -3.11759 + D90 0.00103 0.00018 0.00504 0.00000 0.00503 0.00606 + D91 -0.00919 0.00015 0.00133 0.00000 0.00134 -0.00785 + D92 -3.12802 0.00009 -0.00147 0.00000 -0.00146 -3.12948 + D93 -3.13443 0.00012 0.00300 0.00000 0.00300 -3.13142 + D94 0.02993 0.00006 0.00020 0.00000 0.00020 0.03013 + D95 -0.01060 -0.00010 0.00055 0.00000 0.00055 -0.01006 + D96 3.14043 -0.00007 -0.00063 0.00000 -0.00063 3.13980 + D97 3.10815 -0.00002 0.00346 0.00000 0.00347 3.11161 + D98 -0.02400 -0.00000 0.00228 0.00000 0.00229 -0.02172 + D99 1.57579 0.00009 0.03342 0.00000 0.03342 1.60921 + D100 -2.62114 -0.00003 0.02993 0.00000 0.02993 -2.59121 + D101 -0.50668 0.00000 0.02965 0.00000 0.02965 -0.47703 + D102 -1.54237 0.00002 0.03048 0.00000 0.03048 -1.51189 + D103 0.54388 -0.00010 0.02700 0.00000 0.02699 0.57088 + D104 2.65835 -0.00007 0.02671 0.00000 0.02671 2.68506 + D105 2.00345 -0.00402 0.01561 0.00000 0.01559 2.01904 + D106 -1.17850 -0.00155 0.06172 0.00000 0.06173 -1.11677 + D107 3.11461 0.00203 0.05351 0.00000 0.05374 -3.11484 + D108 -0.02640 0.00155 0.03334 0.00000 0.03351 0.00711 + D109 0.01123 -0.00028 0.01011 0.00000 0.01009 0.02132 + D110 -3.12978 -0.00076 -0.01006 0.00000 -0.01014 -3.13992 + D111 -3.10990 -0.00202 -0.05724 0.00000 -0.05702 3.11627 + D112 0.00710 -0.00125 -0.03739 0.00000 -0.03719 -0.03010 + D113 -0.00638 0.00029 -0.01341 0.00000 -0.01343 -0.01981 + D114 3.11062 0.00107 0.00645 0.00000 0.00639 3.11701 + D115 -0.00492 0.00011 -0.00133 0.00000 -0.00129 -0.00621 + D116 3.14032 -0.00011 -0.00966 0.00000 -0.00966 3.13066 + D117 3.13609 0.00059 0.01894 0.00000 0.01900 -3.12809 + D118 -0.00186 0.00037 0.01061 0.00000 0.01064 0.00878 + D119 -0.00501 -0.00014 0.00811 0.00000 0.00815 0.00315 + D120 3.13690 0.00017 0.00638 0.00000 0.00639 -3.13990 + D121 -3.12202 -0.00090 -0.01175 0.00000 -0.01166 -3.13367 + D122 0.01989 -0.00060 -0.01347 0.00000 -0.01342 0.00647 + D123 -0.00657 0.00006 -0.00453 0.00000 -0.00455 -0.01111 + D124 3.11732 -0.00017 -0.00659 0.00000 -0.00661 3.11071 + D125 3.13137 0.00028 0.00383 0.00000 0.00384 3.13522 + D126 -0.02792 0.00005 0.00176 0.00000 0.00178 -0.02614 + D127 0.01143 -0.00005 0.00120 0.00000 0.00118 0.01261 + D128 -3.11252 0.00018 0.00325 0.00000 0.00323 -3.10929 + D129 -3.13048 -0.00036 0.00292 0.00000 0.00295 -3.12753 + D130 0.02876 -0.00013 0.00498 0.00000 0.00500 0.03376 + D131 2.46117 0.00015 -0.02580 0.00000 -0.02580 2.43536 + D132 -1.73581 0.00014 -0.02533 0.00000 -0.02533 -1.76114 + D133 0.35340 0.00015 -0.02372 0.00000 -0.02372 0.32968 + D134 -0.69889 -0.00009 -0.02793 0.00000 -0.02792 -0.72681 + D135 1.38732 -0.00010 -0.02745 0.00000 -0.02745 1.35987 + D136 -2.80666 -0.00009 -0.02584 0.00000 -0.02584 -2.83250 + Item Value Threshold Converged? + Maximum Force 0.011511 0.000450 NO + RMS Force 0.001126 0.000300 NO + Maximum Displacement 1.883598 0.001800 NO + RMS Displacement 0.401496 0.001200 NO + Predicted change in Energy=-4.255735D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.013496 -1.035295 2.168487 + 2 6 0 0.725141 -2.370311 1.913204 + 3 6 0 0.570011 -2.810632 0.606315 + 4 6 0 0.719135 -1.954774 -0.488638 + 5 6 0 1.025993 -0.630085 -0.191271 + 6 6 0 1.161604 -0.152357 1.107774 + 7 1 0 1.128305 -0.674610 3.184137 + 8 1 0 0.608314 -3.068478 2.734911 + 9 1 0 0.314497 -3.842766 0.400556 + 10 1 0 1.380926 0.891098 1.293306 + 11 53 0 1.188859 0.866670 -1.703582 + 12 6 0 0.517095 -2.532107 -1.905132 + 13 8 0 1.010635 -1.868541 -2.839001 + 14 8 0 -0.104194 -3.610758 -1.960800 + 15 6 0 -0.485190 1.939062 -0.969489 + 16 6 0 -1.729883 1.459709 -0.885665 + 17 6 0 -2.764329 2.218863 -0.137332 + 18 6 0 -4.044210 2.406648 -0.665472 + 19 6 0 -2.461122 2.735180 1.124465 + 20 6 0 -4.996150 3.120810 0.048774 + 21 1 0 -4.291307 1.998225 -1.639232 + 22 6 0 -3.418960 3.445522 1.839374 + 23 1 0 -1.479646 2.561162 1.552565 + 24 6 0 -4.686739 3.641187 1.302935 + 25 1 0 -5.983809 3.269724 -0.373469 + 26 1 0 -3.175796 3.836176 2.821292 + 27 1 0 -5.435295 4.191178 1.862665 + 28 6 0 -4.336987 -1.468396 -0.718194 + 29 6 0 -3.117499 -0.872596 -0.409832 + 30 6 0 -2.593156 -0.989962 0.875609 + 31 6 0 -3.297443 -1.689107 1.845810 + 32 6 0 -4.518792 -2.301019 1.554363 + 33 6 0 -5.021335 -2.183344 0.257895 + 34 1 0 -4.754228 -1.378627 -1.715383 + 35 1 0 -1.635866 -0.542289 1.120543 + 36 1 0 -2.879899 -1.773697 2.844461 + 37 1 0 -5.967957 -2.651372 0.005677 + 38 16 0 -2.205843 -0.044375 -1.700350 + 39 1 0 -0.215513 2.925842 -0.615035 + 40 6 0 -5.285556 -3.044553 2.613864 + 41 1 0 -6.001683 -2.379117 3.107818 + 42 1 0 -5.850762 -3.874501 2.183297 + 43 1 0 -4.618031 -3.440873 3.382307 + 44 16 0 4.470644 -0.061422 -1.757413 + 45 6 0 4.540658 0.191827 -0.012303 + 46 6 0 4.782168 -0.875911 0.869526 + 47 6 0 4.354359 1.455163 0.578244 + 48 6 0 4.808924 -0.696548 2.248549 + 49 1 0 4.933793 -1.869984 0.460927 + 50 6 0 4.383864 1.629301 1.957858 + 51 1 0 4.187570 2.317092 -0.060383 + 52 6 0 4.603934 0.557375 2.825902 + 53 1 0 4.989723 -1.556147 2.889422 + 54 1 0 4.233095 2.624832 2.368452 + 55 6 0 4.593618 0.746375 4.320773 + 56 1 0 5.111857 1.664809 4.611142 + 57 1 0 3.569763 0.816845 4.704907 + 58 1 0 5.078164 -0.091068 4.829254 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1367817 0.0670338 0.0657223 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5068.9057714994 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5068.8518275183 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5068.8422257521 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.04D-06 NBF= 948 + NBsUse= 943 1.00D-06 EigRej= 9.08D-07 NBFU= 943 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.983760 -0.178377 -0.007732 -0.018408 Ang= -20.68 deg. + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.923313 0.382863 -0.001504 0.030111 Ang= 45.17 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 68717388. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 757. + Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 2285 1543. + Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 757. + Iteration 1 A^-1*A deviation from orthogonality is 8.37D-15 for 1543 75. + Error on total polarization charges = 0.06833 + SCF Done: E(RwB97XD) = -8986.04436229 A.U. after 17 cycles + NFock= 17 Conv=0.30D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.03 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000894056 0.000247723 0.000088058 + 2 6 -0.000317314 -0.000194109 -0.000105204 + 3 6 0.000444567 0.000367325 0.000954431 + 4 6 0.000083250 0.001090784 0.000383805 + 5 6 -0.002145724 0.000672488 0.000229614 + 6 6 0.000276475 -0.000538468 -0.000262073 + 7 1 0.000018429 0.000059657 0.000105381 + 8 1 0.000042017 -0.000009701 -0.000016288 + 9 1 -0.000060387 -0.000208568 -0.000286397 + 10 1 0.000372461 0.000572533 0.000100462 + 11 53 0.000863980 -0.001107318 -0.000536762 + 12 6 0.000355074 -0.000280168 0.000078378 + 13 8 -0.000415123 -0.001000986 -0.000478033 + 14 8 0.000585818 0.000576222 -0.000975176 + 15 6 0.000254286 -0.000425550 0.001259834 + 16 6 -0.000052740 0.000069208 -0.000539644 + 17 6 -0.000114212 -0.000228146 -0.000134186 + 18 6 -0.000203765 0.000071943 0.000035783 + 19 6 -0.000043872 0.000008902 -0.000131966 + 20 6 -0.000022366 0.000078717 0.000032719 + 21 1 0.000003706 0.000020374 0.000081203 + 22 6 0.000043929 -0.000081544 -0.000009203 + 23 1 0.000001143 0.000026512 -0.000015507 + 24 6 0.000108739 -0.000024293 0.000006357 + 25 1 -0.000015838 -0.000001751 0.000005944 + 26 1 -0.000003050 0.000037703 0.000021219 + 27 1 -0.000022901 0.000012960 0.000002539 + 28 6 0.000120288 0.000136418 -0.000073243 + 29 6 0.000138570 -0.000156075 -0.000073032 + 30 6 0.000239192 -0.000264418 0.000029000 + 31 6 -0.000030609 -0.000032487 0.000170914 + 32 6 -0.000166401 0.000037504 0.000062622 + 33 6 -0.000097965 -0.000060071 0.000113423 + 34 1 0.000018857 0.000065385 -0.000030113 + 35 1 -0.000062419 -0.000086219 -0.000142566 + 36 1 -0.000002095 0.000034812 0.000023437 + 37 1 0.000040148 -0.000013625 0.000026802 + 38 16 0.000049603 -0.000055877 0.000243677 + 39 1 -0.000050015 0.000027300 0.000530562 + 40 6 0.000018768 0.000063679 -0.000092488 + 41 1 0.000028645 0.000007611 0.000042052 + 42 1 -0.000010158 0.000034186 0.000021104 + 43 1 0.000076071 0.000028538 -0.000010882 + 44 16 0.000049224 0.001094913 -0.001465651 + 45 6 0.001314406 -0.000801397 0.001378354 + 46 6 -0.001904879 0.000530739 0.000681872 + 47 6 0.000060071 -0.000175244 -0.000826267 + 48 6 -0.000416187 -0.000381111 -0.000198572 + 49 1 0.000177316 -0.000149891 0.000078656 + 50 6 -0.000091154 -0.000329764 0.000314843 + 51 1 -0.000289764 0.000031694 -0.000128565 + 52 6 -0.000121932 0.000513133 -0.000230601 + 53 1 0.000056446 0.000108615 -0.000089234 + 54 1 -0.000082680 0.000035469 -0.000057926 + 55 6 0.000105776 -0.000004374 0.000013056 + 56 1 0.000008740 0.000029546 -0.000074815 + 57 1 -0.000082580 -0.000069884 -0.000100910 + 58 1 -0.000023919 -0.000011554 -0.000030797 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002145724 RMS 0.000429982 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009285872 RMS 0.000718609 + Search for a local minimum. + Step number 15 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 13 14 12 15 + ITU= 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Linear search step of 0.202 exceeds DXMaxT= 0.168 but not scaled. + Quartic linear search produced a step of 1.79576. + Iteration 1 RMS(Cart)= 0.27040381 RMS(Int)= 0.01473831 + Iteration 2 RMS(Cart)= 0.20651080 RMS(Int)= 0.00401293 + Iteration 3 RMS(Cart)= 0.01184805 RMS(Int)= 0.00013682 + Iteration 4 RMS(Cart)= 0.00004579 RMS(Int)= 0.00013652 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013652 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62569 0.00034 0.00554 0.00000 0.00548 2.63117 + R2 2.62300 -0.00007 0.00011 0.00000 0.00007 2.62306 + R3 2.04826 0.00012 -0.00104 0.00000 -0.00104 2.04722 + R4 2.62251 0.00005 -0.00086 0.00000 -0.00088 2.62162 + R5 2.04954 -0.00002 -0.00013 0.00000 -0.00013 2.04940 + R6 2.64133 0.00052 0.00230 0.00000 0.00234 2.64367 + R7 2.04661 0.00018 0.00266 0.00000 0.00266 2.04927 + R8 2.63031 -0.00098 -0.00759 0.00000 -0.00753 2.62279 + R9 2.91569 0.00133 0.01231 0.00000 0.01231 2.92800 + R10 2.62810 0.00024 -0.00441 0.00000 -0.00438 2.62372 + R11 4.03265 -0.00070 -0.02024 0.00000 -0.02024 4.01241 + R12 2.04521 0.00065 0.00424 0.00000 0.00424 2.04944 + R13 4.00486 -0.00039 -0.00285 0.00000 -0.00285 4.00201 + R14 6.44570 -0.00132 0.13713 0.00000 0.13713 6.58284 + R15 2.35725 0.00005 0.00699 0.00000 0.00699 2.36423 + R16 2.35465 -0.00102 -0.00551 0.00000 -0.00551 2.34914 + R17 2.52550 -0.00014 0.00062 0.00000 0.00062 2.52612 + R18 2.04588 0.00001 -0.00095 0.00000 -0.00095 2.04493 + R19 2.80699 0.00002 -0.00025 0.00000 -0.00025 2.80673 + R20 3.35527 -0.00004 0.00317 0.00000 0.00317 3.35844 + R21 2.64041 0.00016 0.00104 0.00000 0.00104 2.64144 + R22 2.63930 -0.00007 -0.00045 0.00000 -0.00045 2.63885 + R23 2.62282 0.00007 0.00031 0.00000 0.00031 2.62313 + R24 2.04935 -0.00007 -0.00071 0.00000 -0.00071 2.04864 + R25 2.62742 -0.00011 -0.00107 0.00000 -0.00107 2.62636 + R26 2.05002 -0.00001 -0.00066 0.00000 -0.00066 2.04937 + R27 2.63171 -0.00000 -0.00014 0.00000 -0.00014 2.63157 + R28 2.04923 0.00001 0.00000 0.00000 0.00000 2.04923 + R29 2.62754 -0.00008 -0.00042 0.00000 -0.00042 2.62712 + R30 2.04920 0.00004 0.00002 0.00000 0.00002 2.04922 + R31 2.04939 0.00002 0.00015 0.00000 0.00015 2.04954 + R32 2.63019 -0.00009 -0.00151 0.00000 -0.00151 2.62869 + R33 2.62681 0.00026 0.00284 0.00000 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3.11071 -0.00006 0.00720 0.00000 0.00725 3.11797 + D125 3.13522 0.00011 -0.00418 0.00000 -0.00421 3.13100 + D126 -0.02614 0.00001 -0.00191 0.00000 -0.00195 -0.02809 + D127 0.01261 -0.00005 -0.00134 0.00000 -0.00129 0.01132 + D128 -3.10929 0.00006 -0.00360 0.00000 -0.00354 -3.11283 + D129 -3.12753 -0.00023 -0.00316 0.00000 -0.00325 -3.13077 + D130 0.03376 -0.00012 -0.00542 0.00000 -0.00549 0.02827 + D131 2.43536 0.00010 0.02830 0.00000 0.02830 2.46367 + D132 -1.76114 0.00007 0.02777 0.00000 0.02778 -1.73336 + D133 0.32968 0.00003 0.02601 0.00000 0.02601 0.35569 + D134 -0.72681 -0.00001 0.03063 0.00000 0.03062 -0.69619 + D135 1.35987 -0.00003 0.03011 0.00000 0.03010 1.38997 + D136 -2.83250 -0.00008 0.02834 0.00000 0.02834 -2.80416 + Item Value Threshold Converged? + Maximum Force 0.009286 0.000450 NO + RMS Force 0.000719 0.000300 NO + Maximum Displacement 2.024929 0.001800 NO + RMS Displacement 0.440527 0.001200 NO + Predicted change in Energy=-1.361247D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.073299 -1.897021 1.280772 + 2 6 0 0.992821 -2.780295 0.207459 + 3 6 0 0.916761 -2.298728 -1.091356 + 4 6 0 0.935655 -0.928050 -1.370647 + 5 6 0 1.022851 -0.087626 -0.269555 + 6 6 0 1.082932 -0.529086 1.045430 + 7 1 0 1.130368 -2.263978 2.298471 + 8 1 0 0.987696 -3.849960 0.386140 + 9 1 0 0.831875 -2.980176 -1.930644 + 10 1 0 1.145054 0.172665 1.869971 + 11 53 0 0.962042 2.019182 -0.526387 + 12 6 0 0.890753 -0.460360 -2.847124 + 13 8 0 1.313236 0.694248 -3.078721 + 14 8 0 0.435807 -1.294016 -3.649230 + 15 6 0 -0.803372 2.163189 0.634446 + 16 6 0 -1.972734 1.631195 0.264960 + 17 6 0 -3.098033 1.577322 1.232843 + 18 6 0 -4.399349 1.927074 0.861260 + 19 6 0 -2.852524 1.142253 2.536845 + 20 6 0 -5.429552 1.865538 1.789544 + 21 1 0 -4.604358 2.253715 -0.151922 + 22 6 0 -3.887453 1.076073 3.462106 + 23 1 0 -1.851075 0.835429 2.818010 + 24 6 0 -5.177093 1.439041 3.090929 + 25 1 0 -6.434379 2.147602 1.495096 + 26 1 0 -3.686957 0.728539 4.469551 + 27 1 0 -5.986524 1.381840 3.810541 + 28 6 0 -4.179274 -0.905901 -1.747365 + 29 6 0 -3.053438 -0.546605 -1.013610 + 30 6 0 -2.550856 -1.412639 -0.045007 + 31 6 0 -3.181319 -2.626080 0.190860 + 32 6 0 -4.305770 -3.011401 -0.543368 + 33 6 0 -4.788018 -2.135854 -1.517022 + 34 1 0 -4.582607 -0.232187 -2.495844 + 35 1 0 -1.671620 -1.141884 0.525794 + 36 1 0 -2.781645 -3.291473 0.950139 + 37 1 0 -5.659615 -2.411724 -2.102103 + 38 16 0 -2.231907 0.997023 -1.374896 + 39 1 0 -0.655972 2.674336 1.576786 + 40 6 0 -4.991714 -4.321028 -0.267404 + 41 1 0 -5.774698 -4.193755 0.487862 + 42 1 0 -5.463846 -4.720817 -1.167724 + 43 1 0 -4.285111 -5.062281 0.113109 + 44 16 0 4.410203 1.716747 -0.918051 + 45 6 0 4.577545 0.336601 0.177845 + 46 6 0 4.985056 -0.932531 -0.272100 + 47 6 0 4.360458 0.462115 1.561044 + 48 6 0 5.150319 -2.001617 0.601049 + 49 1 0 5.178100 -1.080304 -1.330808 + 50 6 0 4.533412 -0.609720 2.430101 + 51 1 0 4.073606 1.427496 1.965018 + 52 6 0 4.925046 -1.867734 1.972697 + 53 1 0 5.466529 -2.963284 0.205525 + 54 1 0 4.357518 -0.459963 3.493187 + 55 6 0 5.074671 -3.032781 2.915814 + 56 1 0 5.530562 -2.723817 3.860939 + 57 1 0 4.102238 -3.477794 3.155116 + 58 1 0 5.695045 -3.819092 2.478392 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1416592 0.0666143 0.0622584 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5056.9148745955 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5056.8610920913 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5056.8515753350 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.02D-06 NBF= 948 + NBsUse= 943 1.00D-06 EigRej= 9.35D-07 NBFU= 943 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.921168 -0.387779 0.001620 -0.032773 Ang= -45.81 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 69350592. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 603. + Iteration 1 A*A^-1 deviation from orthogonality is 5.88D-15 for 2835 817. + Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 603. + Iteration 1 A^-1*A deviation from orthogonality is 3.65D-14 for 1632 1605. + Error on total polarization charges = 0.06863 + SCF Done: E(RwB97XD) = -8986.04261020 A.U. after 20 cycles + NFock= 20 Conv=0.37D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.97 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000004753 -0.000788581 0.000115631 + 2 6 0.000235849 0.001033163 0.000059170 + 3 6 -0.000768682 -0.000600495 -0.000847704 + 4 6 0.002629482 -0.001703191 0.000775499 + 5 6 -0.000863620 -0.001774075 -0.003440732 + 6 6 0.000281561 -0.000355274 0.001668607 + 7 1 0.000289146 0.000113854 0.000543646 + 8 1 -0.000060251 0.000087053 0.000041863 + 9 1 0.000473100 0.000502656 -0.000113096 + 10 1 -0.000577834 -0.000879937 0.000259509 + 11 53 0.001937449 0.002680589 -0.002584503 + 12 6 -0.001367741 0.003213781 -0.000636842 + 13 8 -0.001441494 -0.000305159 0.004549806 + 14 8 -0.000042196 -0.002247989 -0.000202950 + 15 6 0.000200494 -0.001471019 -0.000289821 + 16 6 -0.000024055 0.000688676 -0.000249221 + 17 6 -0.000208580 0.000366923 -0.000145900 + 18 6 0.000527380 0.000041245 0.000084819 + 19 6 0.000106299 0.000190310 0.000034761 + 20 6 -0.000029323 -0.000068608 0.000085126 + 21 1 0.000127035 -0.000321845 -0.000147322 + 22 6 -0.000215834 0.000027882 0.000035133 + 23 1 0.000121503 0.000051326 0.000096900 + 24 6 -0.000133073 0.000116481 0.000077088 + 25 1 -0.000005010 0.000005473 -0.000015063 + 26 1 0.000044252 0.000039146 -0.000042508 + 27 1 -0.000020065 0.000004741 -0.000064132 + 28 6 -0.000203854 -0.000277716 0.000564771 + 29 6 0.000092465 0.000195637 -0.000435245 + 30 6 -0.000507853 -0.000780893 0.000470517 + 31 6 0.000096552 -0.000234441 -0.000504227 + 32 6 0.000107274 0.000296822 -0.000197451 + 33 6 0.000352653 -0.000002198 -0.000424542 + 34 1 -0.000153124 -0.000116517 0.000194905 + 35 1 0.001580110 0.000170981 0.000168412 + 36 1 -0.000047156 0.000003876 -0.000063744 + 37 1 -0.000190459 0.000025938 0.000082380 + 38 16 -0.001333621 0.000666539 0.000748202 + 39 1 -0.000333215 0.000216615 0.000122066 + 40 6 -0.000068795 -0.000055149 0.000148167 + 41 1 -0.000003782 0.000001965 -0.000079279 + 42 1 -0.000019360 -0.000026067 -0.000076361 + 43 1 -0.000147755 -0.000070902 0.000080544 + 44 16 0.000129666 0.000408614 0.002031582 + 45 6 0.003291064 -0.000216152 -0.001896325 + 46 6 -0.002423190 -0.000535949 -0.001315711 + 47 6 0.001364301 0.000383846 0.000899742 + 48 6 -0.000731495 0.000770976 0.000803043 + 49 1 -0.000145563 0.000347003 -0.000066484 + 50 6 -0.000802300 0.001459078 -0.000666450 + 51 1 -0.000843694 0.000220627 -0.000418685 + 52 6 -0.000149361 -0.000988744 0.000124318 + 53 1 -0.000029900 -0.000285958 0.000069631 + 54 1 -0.000026059 -0.000198232 -0.000024258 + 55 6 -0.000056978 0.000065925 0.000014782 + 56 1 0.000022014 -0.000109852 0.000105278 + 57 1 -0.000204592 -0.000023480 -0.000178143 + 58 1 0.000174969 0.000040681 0.000070801 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004549806 RMS 0.000901968 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.012233544 RMS 0.001220664 + Search for a local minimum. + Step number 16 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 13 14 12 16 15 + ITU= 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00006 0.00002 0.00137 0.00313 0.00434 + Eigenvalues --- 0.00519 0.00743 0.00841 0.01115 0.01434 + Eigenvalues --- 0.01533 0.01561 0.01577 0.01643 0.01666 + Eigenvalues --- 0.01740 0.01772 0.01777 0.01782 0.01791 + Eigenvalues --- 0.01804 0.01845 0.01930 0.02076 0.02092 + Eigenvalues --- 0.02127 0.02244 0.02288 0.02299 0.02382 + Eigenvalues --- 0.02384 0.02422 0.02428 0.02513 0.02559 + Eigenvalues --- 0.02596 0.02605 0.02651 0.02721 0.02722 + Eigenvalues --- 0.02737 0.02781 0.02875 0.02897 0.02907 + Eigenvalues --- 0.02925 0.03007 0.03322 0.03719 0.04635 + Eigenvalues --- 0.05545 0.05601 0.05743 0.05764 0.05940 + Eigenvalues --- 0.08347 0.09720 0.10279 0.10744 0.11070 + Eigenvalues --- 0.11088 0.11288 0.11352 0.11361 0.11494 + Eigenvalues --- 0.11775 0.11782 0.11888 0.11939 0.12058 + Eigenvalues --- 0.12097 0.12179 0.12206 0.12309 0.12554 + Eigenvalues --- 0.12584 0.12654 0.12742 0.14189 0.14237 + Eigenvalues --- 0.14337 0.14522 0.14589 0.15074 0.16794 + Eigenvalues --- 0.16874 0.17281 0.17427 0.17543 0.17735 + Eigenvalues --- 0.17878 0.18170 0.18394 0.19163 0.19234 + Eigenvalues --- 0.19327 0.19415 0.19435 0.19523 0.19585 + Eigenvalues --- 0.19912 0.19981 0.20936 0.21667 0.22714 + Eigenvalues --- 0.23109 0.24203 0.25467 0.26356 0.27017 + Eigenvalues --- 0.28635 0.28825 0.29257 0.32317 0.32377 + Eigenvalues --- 0.32706 0.33152 0.33389 0.33603 0.33982 + Eigenvalues --- 0.34175 0.34513 0.34636 0.35402 0.35711 + Eigenvalues --- 0.35720 0.35767 0.35819 0.36000 0.36018 + Eigenvalues --- 0.36026 0.36108 0.36122 0.36154 0.36191 + Eigenvalues --- 0.36239 0.36266 0.36300 0.36368 0.36459 + Eigenvalues --- 0.36582 0.37784 0.39148 0.41099 0.41495 + Eigenvalues --- 0.42134 0.42217 0.42277 0.42641 0.42898 + Eigenvalues --- 0.44247 0.46319 0.47020 0.47576 0.47664 + Eigenvalues --- 0.47858 0.47887 0.48040 0.49265 0.50447 + Eigenvalues --- 0.51266 0.51454 0.51715 0.56115 0.58598 + Eigenvalues --- 0.67468 0.79691 1.05676 + RFO step: Lambda=-1.44205302D-03 EMin=-6.11922095D-05 + Quartic linear search produced a step of -0.91969. + Iteration 1 RMS(Cart)= 0.31689941 RMS(Int)= 0.02241556 + Iteration 2 RMS(Cart)= 0.26105553 RMS(Int)= 0.00718903 + Iteration 3 RMS(Cart)= 0.05769007 RMS(Int)= 0.00028213 + Iteration 4 RMS(Cart)= 0.00094147 RMS(Int)= 0.00010737 + Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00010737 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63117 -0.00185 -0.00504 0.00196 -0.00307 2.62809 + R2 2.62306 0.00006 -0.00006 0.00046 0.00041 2.62348 + R3 2.04722 0.00052 0.00096 0.00011 0.00107 2.04828 + R4 2.62162 -0.00028 0.00081 0.00017 0.00097 2.62260 + R5 2.04940 0.00002 0.00012 -0.00000 0.00012 2.04952 + R6 2.64367 -0.00039 -0.00215 0.00136 -0.00081 2.64286 + R7 2.04927 -0.00064 -0.00245 0.00143 -0.00102 2.04825 + R8 2.62279 0.00271 0.00692 -0.00412 0.00279 2.62558 + R9 2.92800 -0.00252 -0.01132 0.00893 -0.00239 2.92561 + R10 2.62372 0.00166 0.00403 -0.00170 0.00234 2.62605 + R11 4.01241 0.00388 0.01861 -0.00911 0.00950 4.02191 + R12 2.04944 -0.00105 -0.00390 0.00200 -0.00190 2.04755 + R13 4.00201 0.00001 0.00263 -0.00294 -0.00032 4.00169 + R14 6.58284 -0.00092 -0.12612 -0.05504 -0.18116 6.40167 + R15 2.36423 -0.00473 -0.00642 0.00099 -0.00544 2.35880 + R16 2.34914 0.00167 0.00506 -0.00240 0.00266 2.35181 + R17 2.52612 0.00005 -0.00057 -0.00047 -0.00104 2.52508 + R18 2.04493 0.00007 0.00088 -0.00028 0.00060 2.04552 + R19 2.80673 0.00013 0.00023 0.00089 0.00112 2.80786 + R20 3.35844 0.00029 -0.00291 0.00377 0.00085 3.35929 + R21 2.64144 -0.00059 -0.00095 0.00045 -0.00051 2.64094 + R22 2.63885 0.00033 0.00042 -0.00014 0.00028 2.63913 + R23 2.62313 0.00001 -0.00028 0.00038 0.00010 2.62323 + R24 2.04864 0.00027 0.00065 -0.00033 0.00033 2.04897 + R25 2.62636 0.00031 0.00098 -0.00031 0.00068 2.62703 + R26 2.04937 0.00014 0.00060 -0.00026 0.00034 2.04971 + R27 2.63157 0.00001 0.00013 -0.00011 0.00002 2.63158 + R28 2.04923 0.00001 -0.00000 0.00008 0.00008 2.04931 + R29 2.62712 0.00013 0.00039 -0.00027 0.00012 2.62724 + R30 2.04922 0.00001 -0.00002 0.00018 0.00016 2.04938 + R31 2.04954 -0.00001 -0.00013 0.00010 -0.00004 2.04950 + R32 2.62869 0.00027 0.00139 -0.00054 0.00084 2.62953 + R33 2.62965 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D104 2.65577 -0.00008 0.02694 -0.00098 0.02597 2.68173 + D105 2.00193 -0.00395 0.01573 -0.12453 -0.10874 1.89319 + D106 -1.18446 -0.00132 0.06226 -0.09310 -0.03090 -1.21536 + D107 3.10938 0.00216 0.05423 0.01472 0.06943 -3.10437 + D108 -0.02966 0.00165 0.03382 0.02081 0.05500 0.02534 + D109 0.01025 -0.00030 0.01018 -0.01458 -0.00445 0.00580 + D110 -3.12879 -0.00082 -0.01023 -0.00850 -0.01889 3.13550 + D111 -3.10444 -0.00217 -0.05746 -0.01811 -0.07512 3.10363 + D112 0.01065 -0.00132 -0.03748 -0.00977 -0.04689 -0.03624 + D113 -0.00507 0.00029 -0.01356 0.01190 -0.00170 -0.00676 + D114 3.11002 0.00114 0.00643 0.02024 0.02653 3.13655 + D115 -0.00480 0.00014 -0.00130 0.00765 0.00644 0.00164 + D116 3.14125 -0.00012 -0.00974 0.00552 -0.00422 3.13703 + D117 3.13424 0.00066 0.01918 0.00157 0.02089 -3.12805 + D118 -0.00289 0.00040 0.01073 -0.00056 0.01023 0.00734 + D119 -0.00581 -0.00012 0.00823 -0.00218 0.00614 0.00033 + D120 3.13628 0.00019 0.00644 0.00181 0.00826 -3.13864 + D121 -3.12091 -0.00096 -0.01174 -0.01048 -0.02208 3.14020 + D122 0.02118 -0.00065 -0.01353 -0.00649 -0.01995 0.00122 + D123 -0.00612 0.00004 -0.00459 0.00266 -0.00197 -0.00809 + D124 3.11797 -0.00021 -0.00667 -0.00124 -0.00795 3.11001 + D125 3.13100 0.00030 0.00387 0.00480 0.00871 3.13972 + D126 -0.02809 0.00005 0.00180 0.00090 0.00273 -0.02536 + D127 0.01132 -0.00006 0.00119 -0.00534 -0.00419 0.00712 + D128 -3.11283 0.00019 0.00326 -0.00147 0.00174 -3.11109 + D129 -3.13077 -0.00037 0.00298 -0.00935 -0.00633 -3.13710 + D130 0.02827 -0.00012 0.00505 -0.00548 -0.00039 0.02787 + D131 2.46367 0.00015 -0.02603 -0.00236 -0.02839 2.43527 + D132 -1.73336 0.00015 -0.02555 -0.00340 -0.02895 -1.76231 + D133 0.35569 0.00016 -0.02392 -0.00387 -0.02780 0.32789 + D134 -0.69619 -0.00010 -0.02816 -0.00641 -0.03458 -0.73077 + D135 1.38997 -0.00010 -0.02768 -0.00746 -0.03514 1.35483 + D136 -2.80416 -0.00010 -0.02606 -0.00792 -0.03398 -2.83815 + Item Value Threshold Converged? + Maximum Force 0.012234 0.000450 NO + RMS Force 0.001221 0.000300 NO + Maximum Displacement 2.653818 0.001800 NO + RMS Displacement 0.553584 0.001200 NO + Predicted change in Energy=-5.699066D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.006510 -0.343253 2.411593 + 2 6 0 0.760070 -1.702115 2.575558 + 3 6 0 0.642274 -2.527919 1.466409 + 4 6 0 0.784642 -2.042130 0.162697 + 5 6 0 1.041083 -0.681668 0.045215 + 6 6 0 1.145317 0.177722 1.132277 + 7 1 0 1.097315 0.313107 3.269378 + 8 1 0 0.654163 -2.118384 3.571437 + 9 1 0 0.427226 -3.584145 1.580233 + 10 1 0 1.339066 1.234321 0.990631 + 11 53 0 1.251507 0.250097 -1.856684 + 12 6 0 0.650819 -3.034357 -1.018147 + 13 8 0 1.149064 -2.674725 -2.104644 + 14 8 0 0.068116 -4.102124 -0.755152 + 15 6 0 -0.415164 1.501379 -1.481520 + 16 6 0 -1.668821 1.072708 -1.308161 + 17 6 0 -2.709128 2.022250 -0.834983 + 18 6 0 -3.969194 2.077545 -1.436853 + 19 6 0 -2.427951 2.865461 0.242205 + 20 6 0 -4.920613 2.980520 -0.982537 + 21 1 0 -4.200964 1.418202 -2.265820 + 22 6 0 -3.385268 3.764183 0.698715 + 23 1 0 -1.463191 2.801976 0.733830 + 24 6 0 -4.631816 3.825367 0.086150 + 25 1 0 -5.892047 3.023407 -1.462644 + 26 1 0 -3.158673 4.409451 1.540376 + 27 1 0 -5.380314 4.523833 0.444124 + 28 6 0 -4.406707 -1.468417 -0.329534 + 29 6 0 -3.112769 -0.975044 -0.193368 + 30 6 0 -2.562060 -0.813475 1.075935 + 31 6 0 -3.313736 -1.126196 2.199977 + 32 6 0 -4.613378 -1.625070 2.084209 + 33 6 0 -5.141333 -1.798945 0.804126 + 34 1 0 -4.844340 -1.592556 -1.314100 + 35 1 0 -1.550870 -0.440082 1.187596 + 36 1 0 -2.876186 -0.990575 3.184425 + 37 1 0 -6.147393 -2.189895 0.688130 + 38 16 0 -2.148860 -0.604301 -1.650620 + 39 1 0 -0.141497 2.545089 -1.395140 + 40 6 0 -5.430912 -1.938071 3.307085 + 41 1 0 -6.030569 -1.069536 3.599804 + 42 1 0 -6.119428 -2.766000 3.122882 + 43 1 0 -4.791847 -2.198777 4.153797 + 44 16 0 4.501535 -0.651419 -1.539581 + 45 6 0 4.485562 0.192017 0.014699 + 46 6 0 4.525991 -0.495279 1.239230 + 47 6 0 4.391759 1.593621 0.089627 + 48 6 0 4.469016 0.175447 2.456237 + 49 1 0 4.592501 -1.579080 1.234096 + 50 6 0 4.334014 2.258614 1.309145 + 51 1 0 4.362224 2.169316 -0.830396 + 52 6 0 4.366800 1.565962 2.520911 + 53 1 0 4.499277 -0.400016 3.377925 + 54 1 0 4.259158 3.343583 1.316430 + 55 6 0 4.264621 2.290709 3.837745 + 56 1 0 4.862180 3.206917 3.836279 + 57 1 0 3.229079 2.579067 4.050810 + 58 1 0 4.607254 1.662545 4.663884 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1380656 0.0680206 0.0667985 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5091.6107028202 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5091.5555666645 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5091.5460016845 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.03D-06 NBF= 948 + NBsUse= 943 1.00D-06 EigRej= 8.70D-07 NBFU= 943 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.986619 0.162639 0.011512 0.000040 Ang= 18.77 deg. + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.845656 0.532234 0.013814 0.037450 Ang= 64.52 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 66750267. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 1158. + Iteration 1 A*A^-1 deviation from orthogonality is 6.78D-15 for 3626 1566. + Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 1158. + Iteration 1 A^-1*A deviation from orthogonality is 7.87D-15 for 2079 1971. + Error on total polarization charges = 0.06787 + SCF Done: E(RwB97XD) = -8986.04467115 A.U. after 18 cycles + NFock= 18 Conv=0.30D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.00 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001102117 -0.000027188 -0.000492092 + 2 6 0.000059906 0.000284386 0.000094190 + 3 6 -0.000252923 -0.000300295 -0.000457829 + 4 6 0.000887136 -0.001200114 -0.000559657 + 5 6 0.000697982 -0.000772136 -0.000919301 + 6 6 -0.000484041 -0.000101303 0.000661379 + 7 1 0.000025003 -0.000042557 0.000039539 + 8 1 0.000005810 -0.000008427 -0.000002937 + 9 1 0.000058175 0.000321049 0.000328423 + 10 1 0.000204072 -0.000217205 0.000047656 + 11 53 -0.000112169 0.000606364 -0.000681338 + 12 6 0.000094701 0.000493832 -0.000074065 + 13 8 0.000157553 0.001097783 0.001420612 + 14 8 -0.000740152 -0.000638998 0.000815289 + 15 6 -0.000013835 0.000258411 -0.000420025 + 16 6 0.000061994 0.000484586 0.000345374 + 17 6 -0.000074842 0.000129810 0.000073885 + 18 6 0.000157771 -0.000083694 0.000056283 + 19 6 0.000030316 -0.000007651 0.000125047 + 20 6 -0.000048782 -0.000041950 -0.000002556 + 21 1 -0.000016938 -0.000078582 -0.000084846 + 22 6 -0.000061450 0.000074257 0.000030433 + 23 1 0.000014543 -0.000044903 0.000028085 + 24 6 -0.000080190 0.000065697 0.000016024 + 25 1 0.000017446 -0.000011114 0.000000955 + 26 1 0.000011164 -0.000032627 -0.000034481 + 27 1 0.000000036 -0.000017362 0.000011576 + 28 6 -0.000083105 -0.000035879 0.000061535 + 29 6 -0.000228293 -0.000016648 -0.000178681 + 30 6 -0.000175156 0.000190419 0.000188627 + 31 6 0.000158619 -0.000035824 -0.000213586 + 32 6 0.000091049 0.000090863 -0.000038989 + 33 6 0.000090079 -0.000102098 -0.000115839 + 34 1 0.000007127 -0.000009958 0.000003606 + 35 1 0.000158903 0.000309261 0.000132938 + 36 1 -0.000003766 -0.000011906 -0.000042036 + 37 1 -0.000053977 0.000073131 0.000015576 + 38 16 -0.000255188 0.000030942 0.000025063 + 39 1 -0.000118048 0.000186481 -0.000169665 + 40 6 -0.000094529 -0.000119283 0.000023213 + 41 1 0.000039632 0.000016851 -0.000002726 + 42 1 -0.000027675 -0.000017291 -0.000000907 + 43 1 -0.000078280 -0.000001649 0.000017325 + 44 16 0.000904706 -0.000432005 0.001126606 + 45 6 -0.000549297 0.000433548 -0.000914930 + 46 6 0.000490020 -0.000420104 -0.000128227 + 47 6 -0.000346226 -0.000032520 -0.000218012 + 48 6 0.001091560 -0.000154883 -0.000219805 + 49 1 -0.000067838 0.000042391 -0.000044577 + 50 6 -0.000274770 0.000419219 0.000058067 + 51 1 0.000116146 0.000028252 0.000032311 + 52 6 -0.000063922 -0.000500216 0.000087519 + 53 1 -0.000152003 -0.000043886 0.000059115 + 54 1 0.000048162 -0.000064692 0.000043768 + 55 6 -0.000083778 -0.000011239 -0.000050810 + 56 1 -0.000020919 -0.000013051 0.000074615 + 57 1 -0.000048797 0.000010275 0.000029191 + 58 1 0.000033395 0.000001429 -0.000005910 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001420612 RMS 0.000345617 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003150604 RMS 0.000479343 + Search for a local minimum. + Step number 17 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 13 12 15 17 + DE= -3.09D-04 DEPred=-5.70D-04 R= 5.42D-01 + TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 2.8284D-01 9.3434D-01 + Trust test= 5.42D-01 RLast= 3.11D-01 DXMaxT set to 2.83D-01 + ITU= 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00006 0.00002 0.00124 0.00343 0.00420 + Eigenvalues --- 0.00515 0.00692 0.00905 0.01103 0.01461 + Eigenvalues --- 0.01498 0.01561 0.01592 0.01652 0.01703 + Eigenvalues --- 0.01739 0.01775 0.01777 0.01789 0.01803 + Eigenvalues --- 0.01817 0.01844 0.02063 0.02092 0.02109 + Eigenvalues --- 0.02147 0.02265 0.02300 0.02382 0.02384 + Eigenvalues --- 0.02419 0.02427 0.02517 0.02551 0.02559 + Eigenvalues --- 0.02593 0.02601 0.02662 0.02720 0.02726 + Eigenvalues --- 0.02756 0.02768 0.02875 0.02904 0.02914 + Eigenvalues --- 0.02929 0.03026 0.03507 0.04273 0.04481 + Eigenvalues --- 0.05545 0.05601 0.05746 0.05764 0.05999 + Eigenvalues --- 0.08413 0.09722 0.10290 0.10745 0.11073 + Eigenvalues --- 0.11092 0.11289 0.11352 0.11363 0.11494 + Eigenvalues --- 0.11776 0.11783 0.11889 0.11961 0.12061 + Eigenvalues --- 0.12096 0.12179 0.12206 0.12306 0.12550 + Eigenvalues --- 0.12585 0.12645 0.12731 0.14192 0.14238 + Eigenvalues --- 0.14335 0.14522 0.14589 0.15047 0.16820 + Eigenvalues --- 0.17034 0.17313 0.17469 0.17673 0.17864 + Eigenvalues --- 0.18088 0.18208 0.18402 0.19170 0.19291 + Eigenvalues --- 0.19323 0.19421 0.19474 0.19523 0.19591 + Eigenvalues --- 0.19916 0.19983 0.20957 0.21725 0.22880 + Eigenvalues --- 0.23431 0.24007 0.25631 0.26379 0.26984 + Eigenvalues --- 0.28617 0.28828 0.29286 0.32321 0.32378 + Eigenvalues --- 0.32684 0.33389 0.33513 0.33608 0.33983 + Eigenvalues --- 0.34175 0.34514 0.34637 0.35411 0.35713 + Eigenvalues --- 0.35764 0.35795 0.35862 0.35994 0.36017 + Eigenvalues --- 0.36024 0.36106 0.36121 0.36154 0.36218 + Eigenvalues --- 0.36238 0.36266 0.36303 0.36374 0.36457 + Eigenvalues --- 0.36584 0.37840 0.39111 0.41144 0.41520 + Eigenvalues --- 0.42130 0.42219 0.42326 0.42637 0.42896 + Eigenvalues --- 0.44616 0.46315 0.47020 0.47576 0.47662 + Eigenvalues --- 0.47862 0.47893 0.48040 0.49276 0.50439 + Eigenvalues --- 0.51257 0.51455 0.51716 0.56554 0.58886 + Eigenvalues --- 0.68071 0.79746 1.02316 + RFO step: Lambda=-3.45318072D-04 EMin=-6.12304139D-05 + Quartic linear search produced a step of -0.35725. + Iteration 1 RMS(Cart)= 0.15147075 RMS(Int)= 0.00296902 + Iteration 2 RMS(Cart)= 0.01257733 RMS(Int)= 0.00006465 + Iteration 3 RMS(Cart)= 0.00004926 RMS(Int)= 0.00006405 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006405 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62809 -0.00065 -0.00086 0.00021 -0.00064 2.62745 + R2 2.62348 -0.00030 -0.00017 -0.00064 -0.00081 2.62266 + R3 2.04828 0.00001 -0.00001 0.00002 0.00001 2.04829 + R4 2.62260 -0.00032 -0.00003 -0.00062 -0.00065 2.62195 + R5 2.04952 -0.00000 0.00001 -0.00009 -0.00009 2.04943 + R6 2.64286 -0.00006 -0.00055 0.00048 -0.00007 2.64280 + R7 2.04825 -0.00028 -0.00059 -0.00002 -0.00061 2.04764 + R8 2.62558 0.00063 0.00169 -0.00145 0.00024 2.62582 + R9 2.92561 -0.00212 -0.00354 -0.00345 -0.00699 2.91862 + R10 2.62605 0.00027 0.00073 -0.00015 0.00057 2.62663 + R11 4.02191 0.00133 0.00383 0.00305 0.00688 4.02879 + R12 2.04755 -0.00013 -0.00083 0.00045 -0.00039 2.04716 + R13 4.00169 0.00119 0.00113 -0.00151 -0.00037 4.00132 + R14 6.40167 0.00123 0.01573 0.08061 0.09634 6.49801 + R15 2.35880 -0.00095 -0.00055 0.00018 -0.00037 2.35843 + R16 2.35181 0.00112 0.00102 -0.00025 0.00076 2.35257 + R17 2.52508 0.00045 0.00015 0.00002 0.00017 2.52525 + R18 2.04552 0.00010 0.00013 -0.00025 -0.00012 2.04541 + R19 2.80786 0.00005 -0.00031 -0.00058 -0.00090 2.80696 + R20 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0.01974 + D109 0.00580 -0.00003 0.00555 -0.00813 -0.00257 0.00322 + D110 3.13550 0.00014 0.00277 -0.00090 0.00189 3.13740 + D111 3.10363 0.00020 0.00451 0.00177 0.00621 3.10984 + D112 -0.03624 0.00024 0.00219 0.00454 0.00667 -0.02957 + D113 -0.00676 -0.00021 -0.00466 0.00357 -0.00109 -0.00785 + D114 3.13655 -0.00017 -0.00698 0.00633 -0.00063 3.13592 + D115 0.00164 0.00026 -0.00280 0.00736 0.00454 0.00618 + D116 3.13703 -0.00001 -0.00228 0.00267 0.00040 3.13743 + D117 -3.12805 0.00009 -0.00001 0.00012 0.00007 -3.12798 + D118 0.00734 -0.00018 0.00051 -0.00457 -0.00407 0.00327 + D119 0.00033 0.00024 0.00101 0.00196 0.00295 0.00328 + D120 -3.13864 0.00010 -0.00045 0.00233 0.00188 -3.13676 + D121 3.14020 0.00020 0.00333 -0.00081 0.00249 -3.14050 + D122 0.00122 0.00006 0.00187 -0.00044 0.00142 0.00264 + D123 -0.00809 -0.00024 -0.00108 -0.00154 -0.00261 -0.01070 + D124 3.11001 -0.00024 0.00025 -0.00565 -0.00539 3.10462 + D125 3.13972 0.00004 -0.00161 0.00316 0.00154 3.14126 + D126 -0.02536 0.00003 -0.00028 -0.00095 -0.00124 -0.02660 + D127 0.00712 -0.00001 0.00196 -0.00302 -0.00106 0.00606 + D128 -3.11109 -0.00000 0.00064 0.00107 0.00173 -3.10936 + D129 -3.13710 0.00013 0.00342 -0.00339 0.00002 -3.13708 + D130 0.02787 0.00014 0.00210 0.00070 0.00280 0.03067 + D131 2.43527 0.00000 0.00003 0.01056 0.01059 2.44586 + D132 -1.76231 0.00003 0.00042 0.01069 0.01111 -1.75120 + D133 0.32789 0.00002 0.00064 0.00978 0.01042 0.33831 + D134 -0.73077 -0.00000 0.00141 0.00628 0.00769 -0.72307 + D135 1.35483 0.00002 0.00180 0.00642 0.00821 1.36305 + D136 -2.83815 0.00001 0.00202 0.00550 0.00752 -2.83063 + Item Value Threshold Converged? + Maximum Force 0.003151 0.000450 NO + RMS Force 0.000479 0.000300 NO + Maximum Displacement 0.786177 0.001800 NO + RMS Displacement 0.158972 0.001200 NO + Predicted change in Energy=-4.046459D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.006198 -1.528686 1.882551 + 2 6 0 0.830114 -2.764803 1.270845 + 3 6 0 0.757346 -2.852524 -0.111942 + 4 6 0 0.876301 -1.726613 -0.932917 + 5 6 0 1.065725 -0.513648 -0.282068 + 6 6 0 1.124349 -0.387953 1.100947 + 7 1 0 1.060495 -1.445172 2.961874 + 8 1 0 0.742581 -3.661973 1.873832 + 9 1 0 0.592366 -3.806443 -0.598701 + 10 1 0 1.266980 0.579340 1.567376 + 11 53 0 1.199992 1.323905 -1.354712 + 12 6 0 0.772983 -1.909042 -2.463088 + 13 8 0 1.262869 -0.995301 -3.157823 + 14 8 0 0.219360 -2.957256 -2.843337 + 15 6 0 -0.497137 2.100758 -0.354879 + 16 6 0 -1.733391 1.607258 -0.472516 + 17 6 0 -2.808270 2.094145 0.429668 + 18 6 0 -4.065981 2.446115 -0.067306 + 19 6 0 -2.563556 2.184921 1.801418 + 20 6 0 -5.053028 2.904581 0.794237 + 21 1 0 -4.268372 2.366704 -1.129699 + 22 6 0 -3.556681 2.638500 2.662225 + 23 1 0 -1.599256 1.880910 2.194227 + 24 6 0 -4.801573 3.001197 2.160609 + 25 1 0 -6.022831 3.185122 0.398318 + 26 1 0 -3.358774 2.698678 3.726753 + 27 1 0 -5.577799 3.351499 2.832152 + 28 6 0 -4.404359 -1.090537 -1.143950 + 29 6 0 -3.122761 -0.746884 -0.726110 + 30 6 0 -2.590879 -1.320687 0.426994 + 31 6 0 -3.349324 -2.219084 1.163567 + 32 6 0 -4.637341 -2.579516 0.758985 + 33 6 0 -5.145957 -2.008791 -0.408195 + 34 1 0 -4.826947 -0.644623 -2.037709 + 35 1 0 -1.589833 -1.061847 0.752780 + 36 1 0 -2.927186 -2.656012 2.063473 + 37 1 0 -6.142420 -2.276757 -0.745396 + 38 16 0 -2.148143 0.389316 -1.699863 + 39 1 0 -0.258894 2.927015 0.302458 + 40 6 0 -5.463425 -3.532722 1.578173 + 41 1 0 -6.028813 -2.988788 2.342556 + 42 1 0 -6.182517 -4.070534 0.956341 + 43 1 0 -4.833003 -4.262096 2.091994 + 44 16 0 4.553694 0.624787 -1.651176 + 45 6 0 4.552485 0.260059 0.076649 + 46 6 0 4.691423 -1.052692 0.559167 + 47 6 0 4.382268 1.265238 1.045835 + 48 6 0 4.658080 -1.339315 1.919295 + 49 1 0 4.821350 -1.864101 -0.150628 + 50 6 0 4.344322 0.971651 2.404596 + 51 1 0 4.275903 2.296280 0.722839 + 52 6 0 4.477432 -0.336752 2.873451 + 53 1 0 4.766026 -2.371033 2.244472 + 54 1 0 4.206177 1.781870 3.116760 + 55 6 0 4.394179 -0.652046 4.344355 + 56 1 0 4.926900 0.092028 4.943532 + 57 1 0 3.353617 -0.660998 4.688225 + 58 1 0 4.820743 -1.634012 4.564210 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1407447 0.0666537 0.0654860 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5075.9798375261 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5075.9252524720 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5075.9157173118 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.02D-06 NBF= 948 + NBsUse= 943 1.00D-06 EigRej= 8.76D-07 NBFU= 943 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.952557 -0.304247 -0.001192 -0.008183 Ang= -35.44 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 69523788. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 402. + Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1353 249. + Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 402. + Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3697 3655. + Error on total polarization charges = 0.06774 + SCF Done: E(RwB97XD) = -8986.04499286 A.U. after 17 cycles + NFock= 17 Conv=0.51D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.98 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000413525 0.000124981 0.000049308 + 2 6 -0.000089177 -0.000284068 -0.000109337 + 3 6 -0.000317181 0.000118957 -0.000100983 + 4 6 0.000017389 -0.000198828 0.000041055 + 5 6 0.000250346 -0.000603532 -0.000466529 + 6 6 0.000588129 0.000252052 0.000532484 + 7 1 0.000003423 0.000004534 0.000055161 + 8 1 0.000005189 0.000006075 -0.000019359 + 9 1 0.000058982 0.000062678 0.000135758 + 10 1 -0.000006473 -0.000111503 -0.000085004 + 11 53 0.000531042 -0.000319286 -0.000489837 + 12 6 -0.000072235 0.000232135 -0.000152671 + 13 8 -0.000236357 0.000512289 0.000098914 + 14 8 0.000028833 -0.000272707 0.000374487 + 15 6 -0.000206224 -0.000078296 0.000065141 + 16 6 0.000091467 -0.000012953 0.000474963 + 17 6 -0.000035336 0.000064810 -0.000050145 + 18 6 0.000009564 -0.000066712 0.000059394 + 19 6 -0.000007013 0.000031269 0.000053186 + 20 6 0.000041484 -0.000015380 0.000002465 + 21 1 0.000012910 -0.000009931 -0.000030719 + 22 6 -0.000020890 0.000048045 -0.000009785 + 23 1 0.000007457 0.000001661 0.000023396 + 24 6 -0.000020802 -0.000038392 0.000048544 + 25 1 -0.000006819 0.000010367 0.000012841 + 26 1 0.000010456 -0.000012061 -0.000003727 + 27 1 0.000013969 0.000006559 -0.000004449 + 28 6 0.000047611 -0.000248682 -0.000015339 + 29 6 -0.000049570 0.000330395 -0.000062022 + 30 6 0.000034576 0.000146141 0.000160160 + 31 6 0.000007527 -0.000035596 -0.000000456 + 32 6 -0.000031877 0.000082423 -0.000079715 + 33 6 0.000036055 -0.000077938 0.000039543 + 34 1 0.000081062 0.000058287 0.000008404 + 35 1 0.000221987 -0.000088500 0.000085044 + 36 1 -0.000000177 0.000018596 -0.000028106 + 37 1 -0.000022675 0.000078031 0.000005796 + 38 16 -0.000531356 0.000077303 -0.000382848 + 39 1 0.000026162 0.000011917 -0.000181612 + 40 6 0.000020503 0.000044545 -0.000026443 + 41 1 0.000049443 -0.000039700 0.000025140 + 42 1 -0.000041263 -0.000062979 0.000000190 + 43 1 -0.000022153 -0.000053711 0.000030179 + 44 16 0.000897950 -0.000013923 0.000231562 + 45 6 -0.000567061 0.000277626 -0.000503948 + 46 6 -0.000353474 -0.000355238 -0.000085621 + 47 6 -0.000287367 0.000123216 0.000217624 + 48 6 -0.000490095 0.000049217 0.000182439 + 49 1 0.000038280 0.000086778 -0.000061643 + 50 6 -0.000083168 0.000112225 0.000013322 + 51 1 0.000024496 -0.000006848 -0.000078016 + 52 6 -0.000027421 0.000154827 -0.000012219 + 53 1 0.000024669 -0.000045836 0.000013149 + 54 1 0.000025608 -0.000029313 0.000021389 + 55 6 -0.000149386 -0.000041205 -0.000042765 + 56 1 -0.000007881 -0.000007819 0.000006519 + 57 1 0.000032026 0.000008819 0.000014020 + 58 1 0.000031311 -0.000005818 0.000001720 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000897950 RMS 0.000193600 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009377162 RMS 0.000668309 + Search for a local minimum. + Step number 18 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 13 14 16 15 17 + 18 + DE= -3.22D-04 DEPred=-4.05D-04 R= 7.95D-01 + TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 4.7568D-01 1.0658D+00 + Trust test= 7.95D-01 RLast= 3.55D-01 DXMaxT set to 4.76D-01 + ITU= 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- -0.00006 0.00002 0.00137 0.00285 0.00421 + Eigenvalues --- 0.00522 0.00766 0.00904 0.01071 0.01464 + Eigenvalues --- 0.01514 0.01578 0.01602 0.01654 0.01713 + Eigenvalues --- 0.01740 0.01767 0.01777 0.01789 0.01803 + Eigenvalues --- 0.01824 0.01848 0.02059 0.02074 0.02093 + Eigenvalues --- 0.02111 0.02264 0.02289 0.02382 0.02384 + Eigenvalues --- 0.02422 0.02428 0.02474 0.02559 0.02588 + Eigenvalues --- 0.02593 0.02621 0.02664 0.02722 0.02730 + Eigenvalues --- 0.02777 0.02784 0.02875 0.02900 0.02909 + Eigenvalues --- 0.02932 0.03168 0.03570 0.04307 0.05541 + Eigenvalues --- 0.05577 0.05605 0.05752 0.05766 0.06010 + Eigenvalues --- 0.08541 0.09726 0.10303 0.10745 0.11087 + Eigenvalues --- 0.11108 0.11289 0.11352 0.11361 0.11494 + Eigenvalues --- 0.11777 0.11783 0.11871 0.11903 0.12056 + Eigenvalues --- 0.12098 0.12179 0.12206 0.12317 0.12548 + Eigenvalues --- 0.12585 0.12637 0.12720 0.14187 0.14234 + Eigenvalues --- 0.14333 0.14508 0.14523 0.14603 0.16645 + Eigenvalues --- 0.17021 0.17329 0.17439 0.17605 0.17805 + Eigenvalues --- 0.18068 0.18184 0.18379 0.19173 0.19250 + Eigenvalues --- 0.19321 0.19418 0.19432 0.19523 0.19571 + Eigenvalues --- 0.19931 0.19984 0.20719 0.21686 0.22832 + Eigenvalues --- 0.23294 0.24308 0.25500 0.26448 0.27126 + Eigenvalues --- 0.28693 0.28832 0.29447 0.32323 0.32378 + Eigenvalues --- 0.32671 0.33388 0.33601 0.33725 0.33983 + Eigenvalues --- 0.34175 0.34513 0.34638 0.35412 0.35713 + Eigenvalues --- 0.35764 0.35794 0.35846 0.36000 0.36018 + Eigenvalues --- 0.36028 0.36105 0.36119 0.36159 0.36216 + Eigenvalues --- 0.36251 0.36277 0.36327 0.36373 0.36488 + Eigenvalues --- 0.36586 0.37965 0.38844 0.41123 0.41527 + Eigenvalues --- 0.42125 0.42226 0.42335 0.42627 0.42902 + Eigenvalues --- 0.44884 0.46317 0.47024 0.47583 0.47676 + Eigenvalues --- 0.47858 0.47891 0.48041 0.49330 0.50443 + Eigenvalues --- 0.51251 0.51454 0.51716 0.56490 0.58883 + Eigenvalues --- 0.68254 0.79844 1.21973 + Eigenvalue 1 is -6.13D-05 should be greater than 0.000000 Eigenvector: + D132 D131 D133 D135 D134 + 1 -0.42061 -0.41755 -0.41110 -0.40246 -0.39940 + D136 D130 D126 D128 D124 + 1 -0.39295 -0.02233 0.02225 -0.02069 0.02035 + Eigenvalue 2 is 2.33D-05 Eigenvector: + D99 D100 D102 D101 D103 + 1 -0.41886 -0.41293 -0.40833 -0.40767 -0.40240 + D104 D98 D94 D97 D92 + 1 -0.39715 -0.01391 0.01344 -0.01233 0.01219 + Use linear search instead of GDIIS. + RFO step: Lambda=-3.64835358D-04 EMin=-1.00000000D-04 + Quartic linear search produced a step of -0.19488. + Iteration 1 RMS(Cart)= 0.06211698 RMS(Int)= 0.00316205 + Iteration 2 RMS(Cart)= 0.00402054 RMS(Int)= 0.00006469 + Iteration 3 RMS(Cart)= 0.00001988 RMS(Int)= 0.00006306 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006306 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62745 0.00017 0.00013 -0.00003 0.00010 2.62755 + R2 2.62266 -0.00001 0.00016 -0.00085 -0.00069 2.62197 + R3 2.04829 0.00005 -0.00000 -0.00010 -0.00010 2.04819 + R4 2.62195 -0.00010 0.00013 -0.00064 -0.00051 2.62144 + R5 2.04943 -0.00002 0.00002 -0.00012 -0.00010 2.04933 + R6 2.64280 0.00001 0.00001 0.00017 0.00018 2.64298 + R7 2.04764 -0.00006 0.00012 -0.00027 -0.00016 2.04749 + R8 2.62582 -0.00010 -0.00005 -0.00110 -0.00115 2.62467 + R9 2.91862 -0.00048 0.00136 -0.00381 -0.00245 2.91617 + R10 2.62663 0.00060 -0.00011 0.00048 0.00036 2.62699 + R11 4.02879 0.00032 -0.00134 0.00237 0.00103 4.02982 + R12 2.04716 -0.00009 0.00008 -0.00065 -0.00058 2.04658 + R13 4.00132 0.00034 0.00007 -0.00386 -0.00379 3.99753 + R14 6.49801 -0.00095 -0.01877 0.10553 0.08675 6.58477 + R15 2.35843 -0.00010 0.00007 -0.00002 0.00005 2.35848 + R16 2.35257 0.00028 -0.00015 -0.00022 -0.00037 2.35220 + R17 2.52525 0.00012 -0.00003 0.00039 0.00036 2.52560 + R18 2.04541 0.00001 0.00002 -0.00033 -0.00031 2.04510 + R19 2.80696 0.00002 0.00017 -0.00033 -0.00015 2.80681 + R20 3.36020 -0.00010 -0.00018 0.00009 -0.00008 3.36011 + R21 2.64069 -0.00007 0.00005 0.00007 0.00011 2.64080 + R22 2.63874 0.00007 0.00008 -0.00003 0.00004 2.63878 + R23 2.62305 -0.00001 0.00003 -0.00014 -0.00010 2.62295 + R24 2.04924 0.00003 -0.00005 0.00009 0.00004 2.04928 + R25 2.62734 -0.00000 -0.00006 0.00003 -0.00003 2.62732 + R26 2.04980 0.00002 -0.00002 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3.10139 0.00007 0.00032 -0.00442 -0.00411 3.09728 + D98 -0.02928 0.00006 0.00029 -0.00361 -0.00332 -0.03260 + D99 1.52979 -0.00001 0.01396 -0.19165 -0.17769 1.35210 + D100 -2.66914 0.00002 0.01380 -0.18824 -0.17444 -2.84359 + D101 -0.55257 -0.00001 0.01357 -0.18595 -0.17238 -0.72495 + D102 -1.58689 -0.00005 0.01360 -0.18767 -0.17407 -1.76096 + D103 0.49735 -0.00002 0.01344 -0.18425 -0.17082 0.32654 + D104 2.61393 -0.00005 0.01321 -0.18197 -0.16876 2.44517 + D105 1.90663 -0.00088 -0.00262 -0.02929 -0.03191 1.87473 + D106 -1.20971 0.00000 -0.00110 -0.03365 -0.03475 -1.24447 + D107 -3.11443 0.00082 0.00196 -0.01056 -0.00860 -3.12303 + D108 0.01974 0.00060 0.00109 -0.00505 -0.00396 0.01578 + D109 0.00322 -0.00002 0.00050 -0.00636 -0.00586 -0.00264 + D110 3.13740 -0.00023 -0.00037 -0.00086 -0.00123 3.13617 + D111 3.10984 -0.00074 -0.00121 0.00908 0.00787 3.11771 + D112 -0.02957 -0.00063 -0.00130 0.00741 0.00611 -0.02346 + D113 -0.00785 0.00011 0.00021 0.00498 0.00520 -0.00266 + D114 3.13592 0.00022 0.00012 0.00331 0.00343 3.13935 + D115 0.00618 -0.00006 -0.00089 0.00366 0.00277 0.00895 + D116 3.13743 -0.00006 -0.00008 0.00199 0.00192 3.13935 + D117 -3.12798 0.00016 -0.00001 -0.00186 -0.00187 -3.12985 + D118 0.00327 0.00015 0.00079 -0.00352 -0.00273 0.00054 + D119 0.00328 -0.00013 -0.00057 -0.00084 -0.00141 0.00187 + D120 -3.13676 -0.00001 -0.00037 -0.00108 -0.00145 -3.13821 + D121 -3.14050 -0.00024 -0.00048 0.00084 0.00035 -3.14015 + D122 0.00264 -0.00012 -0.00028 0.00060 0.00032 0.00296 + D123 -0.01070 0.00004 0.00051 0.00074 0.00125 -0.00945 + D124 3.10462 -0.00001 0.00105 -0.00319 -0.00214 3.10248 + D125 3.14126 0.00004 -0.00030 0.00241 0.00211 -3.13982 + D126 -0.02660 -0.00000 0.00024 -0.00152 -0.00128 -0.02788 + D127 0.00606 0.00005 0.00021 -0.00212 -0.00191 0.00415 + D128 -3.10936 0.00010 -0.00034 0.00183 0.00150 -3.10787 + D129 -3.13708 -0.00006 -0.00000 -0.00188 -0.00188 -3.13896 + D130 0.03067 -0.00002 -0.00055 0.00207 0.00153 0.03220 + D131 2.44586 0.00002 -0.00206 0.04448 0.04242 2.48828 + D132 -1.75120 0.00002 -0.00217 0.04521 0.04304 -1.70816 + D133 0.33831 0.00005 -0.00203 0.04424 0.04221 0.38052 + D134 -0.72307 -0.00002 -0.00150 0.04037 0.03887 -0.68420 + D135 1.36305 -0.00003 -0.00160 0.04110 0.03950 1.40254 + D136 -2.83063 0.00000 -0.00147 0.04012 0.03866 -2.79197 + Item Value Threshold Converged? + Maximum Force 0.009377 0.000450 NO + RMS Force 0.000668 0.000300 NO + Maximum Displacement 0.344180 0.001800 NO + RMS Displacement 0.061328 0.001200 NO + Predicted change in Energy=-1.520087D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.958975 -1.321563 2.061378 + 2 6 0 0.783505 -2.622087 1.601849 + 3 6 0 0.737729 -2.877979 0.239216 + 4 6 0 0.881160 -1.860945 -0.710077 + 5 6 0 1.065697 -0.578718 -0.209156 + 6 6 0 1.101658 -0.285771 1.149295 + 7 1 0 0.993090 -1.107468 3.123332 + 8 1 0 0.676668 -3.438094 2.308087 + 9 1 0 0.575905 -3.883810 -0.129635 + 10 1 0 1.244336 0.729786 1.497407 + 11 53 0 1.222255 1.114977 -1.495390 + 12 6 0 0.804885 -2.223154 -2.208196 + 13 8 0 1.294923 -1.389367 -2.997057 + 14 8 0 0.270774 -3.316170 -2.471633 + 15 6 0 -0.461644 2.034317 -0.604202 + 16 6 0 -1.704530 1.547622 -0.671818 + 17 6 0 -2.775551 2.147950 0.164027 + 18 6 0 -4.028635 2.451726 -0.374835 + 19 6 0 -2.532891 2.394928 1.516805 + 20 6 0 -5.012707 3.017027 0.424288 + 21 1 0 -4.229414 2.251132 -1.421467 + 22 6 0 -3.523143 2.955617 2.315557 + 23 1 0 -1.572942 2.128679 1.945922 + 24 6 0 -4.763131 3.269670 1.770936 + 25 1 0 -5.978831 3.258965 -0.004714 + 26 1 0 -3.326886 3.137375 3.366464 + 27 1 0 -5.537154 3.703585 2.394470 + 28 6 0 -4.401222 -1.184625 -1.040876 + 29 6 0 -3.119449 -0.803984 -0.660347 + 30 6 0 -2.593826 -1.246729 0.552940 + 31 6 0 -3.359159 -2.051660 1.382775 + 32 6 0 -4.649415 -2.447549 1.017237 + 33 6 0 -5.151105 -2.009833 -0.207944 + 34 1 0 -4.818434 -0.839736 -1.980628 + 35 1 0 -1.592249 -0.958016 0.850719 + 36 1 0 -2.941789 -2.387050 2.327444 + 37 1 0 -6.148521 -2.307572 -0.515744 + 38 16 0 -2.133856 0.204887 -1.755498 + 39 1 0 -0.211333 2.926006 -0.044351 + 40 6 0 -5.481181 -3.292729 1.942275 + 41 1 0 -5.899730 -2.678090 2.746787 + 42 1 0 -6.314271 -3.760569 1.413966 + 43 1 0 -4.879963 -4.076134 2.410167 + 44 16 0 4.636773 0.445070 -1.680026 + 45 6 0 4.550964 0.291000 0.075789 + 46 6 0 4.640957 -0.957973 0.715592 + 47 6 0 4.362351 1.406367 0.911645 + 48 6 0 4.551443 -1.080179 2.097259 + 49 1 0 4.781571 -1.849688 0.112140 + 50 6 0 4.267338 1.276766 2.293349 + 51 1 0 4.288872 2.393217 0.464839 + 52 6 0 4.356899 0.031856 2.918512 + 53 1 0 4.624676 -2.067607 2.546215 + 54 1 0 4.118340 2.167887 2.898672 + 55 6 0 4.210238 -0.106582 4.411529 + 56 1 0 4.699809 0.716520 4.939805 + 57 1 0 3.154999 -0.100251 4.707696 + 58 1 0 4.644224 -1.044576 4.767214 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1405381 0.0671200 0.0659555 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5080.8211269293 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5080.7662654194 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5080.7567135174 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.01D-06 NBF= 948 + NBsUse= 943 1.00D-06 EigRej= 8.71D-07 NBFU= 943 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.998131 0.060867 0.005004 0.002288 Ang= 7.01 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 70538403. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 758. + Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 3275 758. + Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 758. + Iteration 1 A^-1*A deviation from orthogonality is 1.13D-08 for 1304 1250. + Iteration 2 A*A^-1 deviation from unit magnitude is 4.88D-15 for 811. + Iteration 2 A*A^-1 deviation from orthogonality is 1.01D-14 for 4805 1798. + Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 3108. + Iteration 2 A^-1*A deviation from orthogonality is 3.21D-15 for 4807 2481. + Error on total polarization charges = 0.06749 + SCF Done: E(RwB97XD) = -8986.04521815 A.U. after 17 cycles + NFock= 17 Conv=0.26D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.99 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000390777 0.000020677 0.000197764 + 2 6 0.000057447 -0.000179152 -0.000025766 + 3 6 -0.000111724 0.000012512 -0.000083626 + 4 6 -0.000387594 -0.000187926 0.000072360 + 5 6 0.000351570 0.000263183 -0.000155702 + 6 6 0.000019111 0.000575763 0.000153968 + 7 1 0.000094689 0.000027799 0.000054874 + 8 1 -0.000046374 0.000013033 0.000012681 + 9 1 0.000037537 0.000012139 -0.000024190 + 10 1 0.000018522 0.000155461 -0.000189866 + 11 53 -0.000561576 -0.000545171 -0.001022422 + 12 6 -0.000288926 -0.000368220 0.000592425 + 13 8 0.000723274 0.000434538 -0.000554018 + 14 8 0.000042847 -0.000027094 0.000046024 + 15 6 0.000297322 -0.000401263 0.000429975 + 16 6 0.000194783 0.000213246 0.000435040 + 17 6 -0.000037381 0.000074877 -0.000081293 + 18 6 0.000041096 0.000009420 0.000038529 + 19 6 -0.000041108 0.000015171 0.000043924 + 20 6 0.000001498 0.000003975 -0.000028095 + 21 1 0.000051411 -0.000013659 0.000028354 + 22 6 0.000012549 0.000011783 -0.000013032 + 23 1 0.000032280 -0.000000373 -0.000012048 + 24 6 -0.000053970 -0.000026482 -0.000024944 + 25 1 -0.000012354 -0.000003411 0.000009695 + 26 1 -0.000013017 0.000000293 0.000001307 + 27 1 0.000007618 0.000006087 0.000015888 + 28 6 -0.000018868 -0.000351221 0.000060362 + 29 6 0.000068452 0.000229136 0.000059011 + 30 6 -0.000115546 -0.000061426 -0.000082694 + 31 6 0.000033785 -0.000087561 -0.000038123 + 32 6 -0.000132513 0.000447164 -0.000107762 + 33 6 0.000063343 -0.000055924 -0.000007848 + 34 1 0.000009315 0.000019505 0.000011827 + 35 1 0.000040349 -0.000005668 0.000052167 + 36 1 -0.000086511 0.000121319 0.000031141 + 37 1 -0.000058610 0.000129896 -0.000011641 + 38 16 -0.000399625 -0.000014671 0.000008423 + 39 1 -0.000040827 0.000138767 -0.000135330 + 40 6 0.000064206 0.000393251 0.000055891 + 41 1 0.000055048 -0.000237816 -0.000044648 + 42 1 -0.000010422 -0.000256559 0.000003567 + 43 1 -0.000002898 -0.000206950 0.000040188 + 44 16 0.000504254 -0.000227314 -0.000305089 + 45 6 -0.000545058 -0.000032312 0.000164637 + 46 6 0.000312866 -0.000271500 -0.000150225 + 47 6 -0.000328194 -0.000002852 0.000186879 + 48 6 -0.000209486 0.000100579 0.000170236 + 49 1 -0.000013135 0.000099670 -0.000021923 + 50 6 -0.000073692 0.000081582 0.000166583 + 51 1 0.000098205 0.000011993 0.000006765 + 52 6 0.000026239 0.000114596 0.000022321 + 53 1 0.000027533 -0.000043973 0.000005021 + 54 1 0.000024407 -0.000029237 0.000001557 + 55 6 -0.000106451 -0.000072606 -0.000021288 + 56 1 0.000006177 -0.000023357 -0.000041456 + 57 1 -0.000021529 -0.000015146 -0.000029614 + 58 1 0.000008881 0.000011426 0.000033261 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001022422 RMS 0.000205736 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003379995 RMS 0.000377456 + Search for a local minimum. + Step number 19 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 18 19 + DE= -2.25D-04 DEPred=-1.52D-04 R= 1.48D+00 + TightC=F SS= 1.41D+00 RLast= 4.68D-01 DXNew= 8.0000D-01 1.4036D+00 + Trust test= 1.48D+00 RLast= 4.68D-01 DXMaxT set to 8.00D-01 + ITU= 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00006 0.00003 0.00069 0.00248 0.00336 + Eigenvalues --- 0.00503 0.00860 0.00954 0.01064 0.01482 + Eigenvalues --- 0.01546 0.01575 0.01613 0.01654 0.01713 + Eigenvalues --- 0.01742 0.01776 0.01779 0.01796 0.01803 + Eigenvalues --- 0.01842 0.02028 0.02057 0.02087 0.02108 + Eigenvalues --- 0.02129 0.02264 0.02294 0.02381 0.02384 + Eigenvalues --- 0.02422 0.02428 0.02487 0.02565 0.02587 + Eigenvalues --- 0.02595 0.02632 0.02685 0.02720 0.02731 + Eigenvalues --- 0.02784 0.02871 0.02880 0.02905 0.02918 + Eigenvalues --- 0.02976 0.03314 0.03610 0.04374 0.05532 + Eigenvalues --- 0.05601 0.05740 0.05764 0.05927 0.07897 + Eigenvalues --- 0.09312 0.09816 0.10302 0.10746 0.11072 + Eigenvalues --- 0.11096 0.11290 0.11353 0.11375 0.11495 + Eigenvalues --- 0.11774 0.11783 0.11889 0.11905 0.12056 + Eigenvalues --- 0.12099 0.12179 0.12206 0.12317 0.12547 + Eigenvalues --- 0.12581 0.12639 0.12739 0.13983 0.14216 + Eigenvalues --- 0.14350 0.14439 0.14533 0.14628 0.16344 + Eigenvalues --- 0.17027 0.17212 0.17356 0.17551 0.17791 + Eigenvalues --- 0.18039 0.18159 0.18380 0.19188 0.19254 + Eigenvalues --- 0.19317 0.19424 0.19452 0.19522 0.19578 + Eigenvalues --- 0.19891 0.19991 0.20940 0.21849 0.22907 + Eigenvalues --- 0.23458 0.24225 0.25684 0.26540 0.27120 + Eigenvalues --- 0.28723 0.28833 0.29510 0.32322 0.32378 + Eigenvalues --- 0.32675 0.33388 0.33612 0.33687 0.33983 + Eigenvalues --- 0.34177 0.34513 0.34635 0.35412 0.35713 + Eigenvalues --- 0.35764 0.35795 0.35866 0.36016 0.36022 + Eigenvalues --- 0.36027 0.36108 0.36128 0.36153 0.36239 + Eigenvalues --- 0.36251 0.36280 0.36332 0.36374 0.36532 + Eigenvalues --- 0.36605 0.37979 0.39528 0.41155 0.41530 + Eigenvalues --- 0.42112 0.42227 0.42327 0.42674 0.42904 + Eigenvalues --- 0.44892 0.46320 0.47023 0.47614 0.47685 + Eigenvalues --- 0.47855 0.47892 0.48043 0.49525 0.50443 + Eigenvalues --- 0.51305 0.51464 0.51717 0.56476 0.59104 + Eigenvalues --- 0.69071 0.79963 0.99299 + RFO step: Lambda=-7.68457143D-04 EMin=-6.28096742D-05 + Quartic linear search produced a step of 0.07733. + Iteration 1 RMS(Cart)= 0.17991047 RMS(Int)= 0.00703441 + Iteration 2 RMS(Cart)= 0.03716949 RMS(Int)= 0.00017534 + Iteration 3 RMS(Cart)= 0.00024916 RMS(Int)= 0.00016689 + Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016689 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62755 0.00037 0.00001 0.00088 0.00089 2.62844 + R2 2.62197 0.00020 -0.00005 -0.00180 -0.00185 2.62011 + R3 2.04819 0.00008 -0.00001 -0.00026 -0.00027 2.04793 + R4 2.62144 0.00021 -0.00004 -0.00144 -0.00148 2.61996 + R5 2.04933 0.00001 -0.00001 -0.00023 -0.00023 2.04910 + R6 2.64298 -0.00010 0.00001 0.00053 0.00055 2.64352 + R7 2.04749 -0.00003 -0.00001 -0.00033 -0.00034 2.04714 + R8 2.62467 -0.00011 -0.00009 -0.00419 -0.00428 2.62039 + R9 2.91617 -0.00018 -0.00019 -0.00561 -0.00580 2.91037 + R10 2.62699 0.00042 0.00003 0.00056 0.00058 2.62758 + R11 4.02982 -0.00033 0.00008 0.00415 0.00422 4.03405 + R12 2.04658 0.00018 -0.00004 -0.00104 -0.00108 2.04549 + R13 3.99753 0.00023 -0.00029 -0.00903 -0.00932 3.98820 + R14 6.58477 -0.00015 0.00671 0.30234 0.30905 6.89382 + R15 2.35848 0.00088 0.00000 0.00162 0.00163 2.36011 + R16 2.35220 0.00000 -0.00003 -0.00175 -0.00178 2.35043 + R17 2.52560 0.00030 0.00003 0.00166 0.00169 2.52729 + R18 2.04510 0.00010 -0.00002 -0.00068 -0.00071 2.04439 + R19 2.80681 0.00006 -0.00001 -0.00024 -0.00025 2.80656 + R20 3.36011 0.00017 -0.00001 0.00126 0.00125 3.36136 + R21 2.64080 -0.00009 0.00001 0.00038 0.00039 2.64119 + R22 2.63878 0.00003 0.00000 -0.00001 -0.00000 2.63878 + R23 2.62295 -0.00001 -0.00001 -0.00037 -0.00038 2.62257 + R24 2.04928 -0.00003 0.00000 -0.00002 -0.00002 2.04926 + R25 2.62732 0.00003 -0.00000 -0.00006 -0.00006 2.62726 + R26 2.04975 0.00002 -0.00000 -0.00023 -0.00023 2.04952 + R27 2.63180 -0.00002 0.00000 0.00008 0.00008 2.63188 + R28 2.04926 0.00001 -0.00000 -0.00001 -0.00001 2.04926 + R29 2.62720 0.00003 -0.00001 -0.00022 -0.00022 2.62698 + R30 2.04925 -0.00000 -0.00000 -0.00015 -0.00015 2.04910 + R31 2.04945 0.00001 -0.00000 -0.00001 -0.00001 2.04944 + R32 2.62708 0.00007 -0.00013 -0.00069 -0.00082 2.62626 + R33 2.63009 -0.00011 0.00014 0.00057 0.00071 2.63080 + R34 2.04941 -0.00001 -0.00001 -0.00019 -0.00019 2.04922 + R35 2.63504 -0.00007 0.00013 0.00047 0.00061 2.63565 + R36 3.37440 0.00003 -0.00002 -0.00076 -0.00078 3.37362 + R37 2.62003 0.00004 -0.00014 -0.00075 -0.00089 2.61914 + R38 2.04857 0.00004 -0.00000 -0.00046 -0.00046 2.04811 + R39 2.64231 -0.00001 0.00013 0.00040 0.00053 2.64285 + R40 2.05197 -0.00000 0.00001 -0.00003 -0.00002 2.05195 + R41 2.63504 -0.00010 -0.00012 -0.00042 -0.00055 2.63449 + R42 2.84205 0.00000 -0.00001 -0.00001 -0.00002 2.84203 + R43 2.05123 0.00004 -0.00001 0.00002 0.00001 2.05123 + R44 2.07027 -0.00025 0.00003 -0.00113 -0.00110 2.06916 + R45 2.06320 0.00012 -0.00007 0.00085 0.00079 2.06399 + R46 2.06500 0.00013 0.00005 0.00060 0.00065 2.06565 + R47 3.33470 0.00041 -0.00018 -0.00330 -0.00348 3.33122 + R48 2.65732 0.00006 0.00010 0.00330 0.00341 2.66073 + R49 2.65792 0.00014 -0.00002 -0.00010 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2.22728 + D86 -0.97552 0.00021 0.00034 0.01713 0.01748 -0.95804 + D87 0.01633 0.00004 -0.00012 -0.00232 -0.00244 0.01389 + D88 -3.13669 -0.00000 -0.00008 0.00049 0.00041 -3.13628 + D89 -3.13209 0.00005 -0.00009 -0.00424 -0.00433 -3.13642 + D90 -0.00192 0.00001 -0.00005 -0.00143 -0.00148 -0.00341 + D91 -0.00114 -0.00008 0.00010 -0.00255 -0.00245 -0.00360 + D92 -3.11504 -0.00023 0.00037 -0.01390 -0.01352 -3.12856 + D93 -3.13126 -0.00004 0.00006 -0.00537 -0.00531 -3.13656 + D94 0.03803 -0.00019 0.00033 -0.01671 -0.01638 0.02166 + D95 -0.01643 0.00008 -0.00004 0.00446 0.00441 -0.01202 + D96 3.13687 0.00004 0.00002 0.00814 0.00816 -3.13815 + D97 3.09728 0.00023 -0.00032 0.01584 0.01553 3.11281 + D98 -0.03260 0.00020 -0.00026 0.01952 0.01928 -0.01333 + D99 1.35210 0.00007 -0.01374 0.03182 0.01807 1.37017 + D100 -2.84359 0.00022 -0.01349 0.03671 0.02322 -2.82037 + D101 -0.72495 -0.00002 -0.01333 0.03118 0.01785 -0.70710 + D102 -1.76096 -0.00009 -0.01346 0.02014 0.00668 -1.75428 + D103 0.32654 0.00006 -0.01321 0.02504 0.01183 0.33837 + D104 2.44517 -0.00018 -0.01305 0.01951 0.00646 2.45163 + D105 1.87473 0.00021 -0.00247 -0.09774 -0.10019 1.77454 + D106 -1.24447 0.00055 -0.00269 -0.11995 -0.12266 -1.36713 + D107 -3.12303 0.00040 -0.00066 -0.03732 -0.03791 3.12225 + D108 0.01578 0.00024 -0.00031 -0.02336 -0.02360 -0.00782 + D109 -0.00264 0.00009 -0.00045 -0.01618 -0.01664 -0.01928 + D110 3.13617 -0.00007 -0.00009 -0.00221 -0.00233 3.13384 + D111 3.11771 -0.00038 0.00061 0.03585 0.03652 -3.12895 + D112 -0.02346 -0.00032 0.00047 0.02987 0.03040 0.00694 + D113 -0.00266 -0.00005 0.00040 0.01484 0.01523 0.01257 + D114 3.13935 0.00002 0.00027 0.00886 0.00910 -3.13473 + D115 0.00895 -0.00004 0.00021 0.00745 0.00768 0.01664 + D116 3.13935 -0.00007 0.00015 0.00388 0.00403 -3.13980 + D117 -3.12985 0.00012 -0.00014 -0.00655 -0.00667 -3.13652 + D118 0.00054 0.00008 -0.00021 -0.01012 -0.01032 -0.00978 + D119 0.00187 -0.00003 -0.00011 -0.00473 -0.00484 -0.00297 + D120 -3.13821 0.00004 -0.00011 -0.00219 -0.00231 -3.14052 + D121 -3.14015 -0.00009 0.00003 0.00126 0.00130 -3.13884 + D122 0.00296 -0.00003 0.00003 0.00380 0.00383 0.00680 + D123 -0.00945 -0.00004 0.00010 0.00336 0.00346 -0.00600 + D124 3.10248 -0.00007 -0.00017 -0.00294 -0.00311 3.09937 + D125 -3.13982 -0.00000 0.00016 0.00694 0.00711 -3.13271 + D126 -0.02788 -0.00004 -0.00010 0.00064 0.00055 -0.02734 + D127 0.00415 0.00007 -0.00015 -0.00469 -0.00485 -0.00069 + D128 -3.10787 0.00011 0.00012 0.00163 0.00174 -3.10613 + D129 -3.13896 0.00001 -0.00015 -0.00723 -0.00738 3.13684 + D130 0.03220 0.00004 0.00012 -0.00092 -0.00080 0.03141 + D131 2.48828 0.00003 0.00328 -0.00963 -0.00634 2.48194 + D132 -1.70816 0.00001 0.00333 -0.00913 -0.00580 -1.71396 + D133 0.38052 0.00002 0.00326 -0.00893 -0.00566 0.37485 + D134 -0.68420 -0.00001 0.00301 -0.01621 -0.01321 -0.69741 + D135 1.40254 -0.00003 0.00305 -0.01572 -0.01267 1.38987 + D136 -2.79197 -0.00002 0.00299 -0.01552 -0.01253 -2.80450 + Item Value Threshold Converged? + Maximum Force 0.003380 0.000450 NO + RMS Force 0.000377 0.000300 NO + Maximum Displacement 0.752225 0.001800 NO + RMS Displacement 0.172007 0.001200 NO + Predicted change in Energy=-4.958095D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.823253 -1.774536 1.642940 + 2 6 0 0.762002 -2.901262 0.829698 + 3 6 0 0.847078 -2.770140 -0.547888 + 4 6 0 1.005386 -1.523104 -1.161682 + 5 6 0 1.065166 -0.426401 -0.315238 + 6 6 0 0.977075 -0.521743 1.069143 + 7 1 0 0.758666 -1.865087 2.720934 + 8 1 0 0.647150 -3.884366 1.272533 + 9 1 0 0.783347 -3.639408 -1.191204 + 10 1 0 1.033351 0.359600 1.695018 + 11 53 0 1.207935 1.564528 -1.072120 + 12 6 0 1.074268 -1.436396 -2.697795 + 13 8 0 1.480522 -0.349652 -3.160109 + 14 8 0 0.721537 -2.456057 -3.316575 + 15 6 0 -0.473886 2.159478 0.055526 + 16 6 0 -1.708968 1.703616 -0.179760 + 17 6 0 -2.794916 1.980647 0.794760 + 18 6 0 -4.055968 2.406191 0.368020 + 19 6 0 -2.561289 1.785682 2.157585 + 20 6 0 -5.057193 2.656954 1.295743 + 21 1 0 -4.248966 2.546454 -0.689829 + 22 6 0 -3.568641 2.033128 3.083275 + 23 1 0 -1.595327 1.420923 2.489448 + 24 6 0 -4.816762 2.470262 2.654800 + 25 1 0 -6.029976 2.995730 0.956789 + 26 1 0 -3.379327 1.872922 4.138870 + 27 1 0 -5.604145 2.658673 3.376400 + 28 6 0 -4.357832 -0.799441 -1.477326 + 29 6 0 -3.096327 -0.537394 -0.956406 + 30 6 0 -2.583335 -1.338300 0.063716 + 31 6 0 -3.340177 -2.387507 0.561027 + 32 6 0 -4.609225 -2.671907 0.046700 + 33 6 0 -5.099764 -1.867801 -0.981081 + 34 1 0 -4.765606 -0.172532 -2.262585 + 35 1 0 -1.599989 -1.137235 0.472689 + 36 1 0 -2.933483 -3.001862 1.358669 + 37 1 0 -6.083582 -2.067262 -1.394063 + 38 16 0 -2.116360 0.785136 -1.647548 + 39 1 0 -0.235316 2.824694 0.874648 + 40 6 0 -5.424446 -3.803737 0.609015 + 41 1 0 -5.894047 -3.506965 1.552585 + 42 1 0 -6.217260 -4.104820 -0.079263 + 43 1 0 -4.797810 -4.674767 0.817558 + 44 16 0 4.833267 1.189105 -1.228006 + 45 6 0 4.544251 0.319912 0.278134 + 46 6 0 4.532100 -1.087246 0.325145 + 47 6 0 4.313569 0.982847 1.496904 + 48 6 0 4.327520 -1.779037 1.512315 + 49 1 0 4.698056 -1.644411 -0.591979 + 50 6 0 4.101506 0.283498 2.681213 + 51 1 0 4.306502 2.068793 1.512083 + 52 6 0 4.103711 -1.111482 2.717895 + 53 1 0 4.328561 -2.866198 1.497613 + 54 1 0 3.926242 0.840217 3.598959 + 55 6 0 3.828735 -1.862313 3.994486 + 56 1 0 4.305814 -1.381058 4.853220 + 57 1 0 2.754019 -1.908238 4.204809 + 58 1 0 4.194264 -2.890775 3.935593 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1413548 0.0682819 0.0662500 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5092.4272275750 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5092.3710563773 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5092.3616345289 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.08D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.87D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.985308 -0.170132 0.014403 -0.004046 Ang= -19.67 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 69870828. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 4821. + Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 2992 1854. + Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 4802. + Iteration 1 A^-1*A deviation from orthogonality is 7.76D-15 for 4797 1768. + Error on total polarization charges = 0.06717 + SCF Done: E(RwB97XD) = -8986.04560864 A.U. after 18 cycles + NFock= 18 Conv=0.69D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.91 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000341713 -0.000277703 0.000422309 + 2 6 0.000345290 0.000265516 0.000226053 + 3 6 -0.000065679 -0.000202959 -0.000629404 + 4 6 -0.000984639 -0.000044705 0.000206355 + 5 6 0.000117256 0.001874856 0.000508654 + 6 6 0.000141269 -0.000347567 -0.000459857 + 7 1 0.000172919 0.000049601 0.000032452 + 8 1 -0.000113024 -0.000033639 0.000053556 + 9 1 -0.000020455 -0.000154351 -0.000220762 + 10 1 0.000010149 0.000368836 -0.000107065 + 11 53 -0.001593561 -0.001057470 -0.000498069 + 12 6 -0.000901108 -0.001018397 0.002942870 + 13 8 0.001730209 -0.000744342 -0.002035505 + 14 8 0.000416613 0.000203272 -0.000826453 + 15 6 0.000015276 0.000198417 0.000113618 + 16 6 0.000158938 0.000765405 0.000020456 + 17 6 -0.000071129 -0.000193271 -0.000257816 + 18 6 0.000265523 0.000326551 0.000131205 + 19 6 0.000074732 0.000056530 -0.000146345 + 20 6 -0.000136534 -0.000021008 -0.000021383 + 21 1 -0.000025039 0.000098619 0.000025253 + 22 6 -0.000053974 -0.000067860 0.000032123 + 23 1 0.000118612 -0.000076698 -0.000071067 + 24 6 -0.000028390 0.000106386 -0.000054117 + 25 1 0.000019378 0.000035131 0.000000253 + 26 1 0.000001437 0.000018216 0.000044839 + 27 1 -0.000016666 -0.000023770 0.000006641 + 28 6 -0.000234617 0.000012102 0.000316245 + 29 6 0.000282998 0.000087400 0.000160808 + 30 6 -0.000363761 0.000084932 -0.000519390 + 31 6 -0.000191914 0.000354428 0.000014223 + 32 6 0.000304031 -0.000344306 0.000208879 + 33 6 -0.000082520 0.000306500 -0.000209011 + 34 1 -0.000228529 -0.000194502 0.000032105 + 35 1 0.000083964 -0.000378789 0.000039854 + 36 1 -0.000100805 -0.000076830 0.000076871 + 37 1 0.000030171 -0.000194676 -0.000057113 + 38 16 0.000115660 -0.000002499 0.000338294 + 39 1 -0.000308308 0.000234398 0.000060574 + 40 6 -0.000056061 -0.000169739 0.000193221 + 41 1 -0.000129937 0.000106164 -0.000034030 + 42 1 0.000090221 0.000177770 -0.000109534 + 43 1 0.000003626 0.000008330 -0.000103116 + 44 16 0.000604173 0.000508140 -0.001489222 + 45 6 -0.000026775 -0.001030347 0.001753958 + 46 6 0.001381075 0.000176141 -0.000345399 + 47 6 -0.000392401 -0.000200587 -0.000175654 + 48 6 -0.000460370 0.000024852 0.000253116 + 49 1 -0.000127875 0.000121902 0.000039992 + 50 6 -0.000339837 0.000108933 0.000125630 + 51 1 0.000181064 0.000010440 0.000177632 + 52 6 0.000515171 0.000298915 0.000017976 + 53 1 0.000080220 -0.000020440 -0.000030966 + 54 1 0.000072374 -0.000000746 0.000001484 + 55 6 0.000188171 -0.000006448 -0.000019050 + 56 1 0.000008394 -0.000045089 -0.000021309 + 57 1 -0.000128861 -0.000068035 -0.000200619 + 58 1 -0.000004436 0.000008088 0.000064764 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002942870 RMS 0.000495998 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005826412 RMS 0.000661616 + Search for a local minimum. + Step number 20 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 19 20 + DE= -3.90D-04 DEPred=-4.96D-04 R= 7.88D-01 + TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 1.3454D+00 1.5743D+00 + Trust test= 7.88D-01 RLast= 5.25D-01 DXMaxT set to 1.35D+00 + ITU= 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- -0.00006 0.00003 0.00008 0.00319 0.00384 + Eigenvalues --- 0.00564 0.00863 0.00932 0.01313 0.01482 + Eigenvalues --- 0.01569 0.01608 0.01653 0.01688 0.01712 + Eigenvalues --- 0.01756 0.01777 0.01780 0.01802 0.01831 + Eigenvalues --- 0.01859 0.02050 0.02061 0.02091 0.02108 + Eigenvalues --- 0.02185 0.02264 0.02331 0.02381 0.02389 + Eigenvalues --- 0.02423 0.02434 0.02487 0.02565 0.02583 + Eigenvalues --- 0.02594 0.02652 0.02683 0.02721 0.02745 + Eigenvalues --- 0.02808 0.02852 0.02879 0.02904 0.02913 + Eigenvalues --- 0.02946 0.03317 0.03338 0.04666 0.05564 + Eigenvalues --- 0.05603 0.05735 0.05765 0.06147 0.08185 + Eigenvalues --- 0.09107 0.09781 0.10310 0.10746 0.11069 + Eigenvalues --- 0.11115 0.11294 0.11354 0.11372 0.11506 + Eigenvalues --- 0.11768 0.11787 0.11884 0.11904 0.12056 + Eigenvalues --- 0.12100 0.12181 0.12206 0.12317 0.12547 + Eigenvalues --- 0.12588 0.12660 0.13006 0.13465 0.14229 + Eigenvalues --- 0.14351 0.14436 0.14528 0.14655 0.16260 + Eigenvalues --- 0.17047 0.17110 0.17409 0.17558 0.17772 + Eigenvalues --- 0.18157 0.18272 0.18776 0.19209 0.19254 + Eigenvalues --- 0.19346 0.19438 0.19457 0.19522 0.19609 + Eigenvalues --- 0.19920 0.20032 0.21204 0.21846 0.23189 + Eigenvalues --- 0.23403 0.24215 0.25562 0.26414 0.27169 + Eigenvalues --- 0.28688 0.28842 0.29625 0.32324 0.32379 + Eigenvalues --- 0.32719 0.33389 0.33626 0.33982 0.34176 + Eigenvalues --- 0.34510 0.34537 0.34762 0.35415 0.35713 + Eigenvalues --- 0.35764 0.35797 0.35871 0.36013 0.36016 + Eigenvalues --- 0.36026 0.36107 0.36128 0.36156 0.36249 + Eigenvalues --- 0.36259 0.36279 0.36348 0.36401 0.36556 + Eigenvalues --- 0.36945 0.38195 0.39543 0.41178 0.41540 + Eigenvalues --- 0.42109 0.42229 0.42331 0.42670 0.42907 + Eigenvalues --- 0.45405 0.46388 0.47016 0.47659 0.47693 + Eigenvalues --- 0.47859 0.47914 0.48045 0.49585 0.50442 + Eigenvalues --- 0.51294 0.51501 0.51717 0.58613 0.60439 + Eigenvalues --- 0.74180 0.79700 1.38149 + Eigenvalue 1 is -6.18D-05 should be greater than 0.000000 Eigenvector: + D132 D131 D133 D135 D134 + 1 0.41897 0.41601 0.40947 0.40162 0.39865 + D136 R14 D38 D130 D37 + 1 0.39212 -0.04745 -0.03711 0.02243 -0.02233 + Eigenvalue 2 is 2.68D-05 Eigenvector: + D99 D100 D102 D101 D103 + 1 0.41539 0.40838 0.40735 0.40434 0.40035 + D104 R14 D37 D38 D106 + 1 0.39630 -0.06421 -0.04302 -0.04261 0.02567 + Eigenvalue 3 is 8.30D-05 Eigenvector: + R14 D38 D37 D36 D35 + 1 0.58423 0.42073 0.26993 -0.24652 -0.23049 + D106 D105 D31 D29 A21 + 1 -0.21611 -0.17855 0.17166 0.16939 -0.16251 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.41882429D-03 EMin=-1.00000000D-04 + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.19321249 RMS(Int)= 0.01965923 + Iteration 2 RMS(Cart)= 0.16674272 RMS(Int)= 0.00404219 + Iteration 3 RMS(Cart)= 0.01762377 RMS(Int)= 0.00071315 + Iteration 4 RMS(Cart)= 0.00001935 RMS(Int)= 0.00071314 + Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00071314 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62844 -0.00002 0.00000 0.00232 0.00232 2.63076 + R2 2.62011 0.00053 0.00000 -0.00163 -0.00164 2.61848 + R3 2.04793 0.00008 0.00000 -0.00042 -0.00042 2.04750 + R4 2.61996 0.00036 0.00000 -0.00196 -0.00196 2.61801 + R5 2.04910 0.00007 0.00000 -0.00031 -0.00031 2.04879 + R6 2.64352 -0.00055 0.00000 -0.00028 -0.00028 2.64325 + R7 2.04714 0.00011 0.00000 0.00002 0.00002 2.04717 + R8 2.62039 0.00151 0.00000 -0.00598 -0.00599 2.61440 + R9 2.91037 0.00085 0.00000 -0.01197 -0.01197 2.89839 + R10 2.62758 -0.00021 0.00000 0.00003 0.00002 2.62760 + R11 4.03405 0.00007 0.00000 0.00640 0.00640 4.04045 + R12 2.04549 0.00037 0.00000 -0.00118 -0.00118 2.04431 + R13 3.98820 0.00131 0.00000 -0.01447 -0.01447 3.97374 + R14 6.89382 0.00152 0.00000 0.51406 0.51406 7.40788 + R15 2.36011 0.00229 0.00000 0.00773 0.00773 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-0.00056 -3.12760 + D72 0.00675 -0.00001 0.00000 -0.00012 -0.00012 0.00663 + D73 -0.00660 0.00006 0.00000 -0.00313 -0.00313 -0.00973 + D74 3.09147 0.00012 0.00000 -0.01376 -0.01374 3.07772 + D75 3.12924 0.00010 0.00000 -0.00592 -0.00592 3.12332 + D76 -0.05588 0.00016 0.00000 -0.01655 -0.01654 -0.07241 + D77 0.01716 0.00001 0.00000 -0.00242 -0.00241 0.01475 + D78 -3.13984 0.00008 0.00000 -0.00440 -0.00439 3.13896 + D79 -3.11869 -0.00003 0.00000 0.00038 0.00039 -3.11830 + D80 0.00750 0.00004 0.00000 -0.00160 -0.00159 0.00591 + D81 -0.00869 -0.00012 0.00000 0.00463 0.00462 -0.00407 + D82 -3.14155 -0.00019 0.00000 0.00250 0.00249 -3.13905 + D83 -3.10635 -0.00016 0.00000 0.01550 0.01552 -3.09083 + D84 0.04398 -0.00023 0.00000 0.01338 0.01339 0.05737 + D85 2.22728 -0.00011 0.00000 0.01594 0.01593 2.24322 + D86 -0.95804 -0.00007 0.00000 0.00525 0.00525 -0.95279 + D87 0.01389 0.00011 0.00000 -0.00062 -0.00061 0.01328 + D88 -3.13628 -0.00000 0.00000 0.00011 0.00011 -3.13617 + D89 -3.13642 0.00018 0.00000 0.00151 0.00151 -3.13490 + D90 -0.00341 0.00008 0.00000 0.00223 0.00224 -0.00117 + D91 -0.00360 -0.00004 0.00000 -0.00477 -0.00477 -0.00837 + D92 -3.12856 0.00000 0.00000 -0.02043 -0.02042 3.13421 + D93 -3.13656 0.00007 0.00000 -0.00550 -0.00550 3.14112 + D94 0.02166 0.00011 0.00000 -0.02116 -0.02115 0.00051 + D95 -0.01202 -0.00002 0.00000 0.00629 0.00628 -0.00574 + D96 -3.13815 -0.00009 0.00000 0.00827 0.00827 -3.12989 + D97 3.11281 -0.00005 0.00000 0.02203 0.02205 3.13486 + D98 -0.01333 -0.00012 0.00000 0.02402 0.02404 0.01071 + D99 1.37017 0.00006 0.00000 0.00047 0.00046 1.37064 + D100 -2.82037 -0.00009 0.00000 0.00753 0.00753 -2.81283 + D101 -0.70710 -0.00006 0.00000 -0.00027 -0.00027 -0.70737 + D102 -1.75428 0.00010 0.00000 -0.01566 -0.01566 -1.76994 + D103 0.33837 -0.00005 0.00000 -0.00860 -0.00859 0.32977 + D104 2.45163 -0.00002 0.00000 -0.01640 -0.01640 2.43523 + D105 1.77454 0.00139 0.00000 -0.14014 -0.14009 1.63445 + D106 -1.36713 0.00093 0.00000 -0.17784 -0.17789 -1.54502 + D107 3.12225 -0.00027 0.00000 -0.05432 -0.05415 3.06810 + D108 -0.00782 -0.00035 0.00000 -0.03691 -0.03677 -0.04459 + D109 -0.01928 0.00016 0.00000 -0.01884 -0.01886 -0.03813 + D110 3.13384 0.00008 0.00000 -0.00143 -0.00148 3.13236 + D111 -3.12895 0.00031 0.00000 0.05780 0.05794 -3.07101 + D112 0.00694 0.00019 0.00000 0.04356 0.04367 0.05061 + D113 0.01257 -0.00013 0.00000 0.02200 0.02198 0.03455 + D114 -3.13473 -0.00025 0.00000 0.00776 0.00771 -3.12702 + D115 0.01664 -0.00016 0.00000 0.00292 0.00297 0.01961 + D116 -3.13980 -0.00003 0.00000 0.00504 0.00506 -3.13474 + D117 -3.13652 -0.00008 0.00000 -0.01456 -0.01450 3.13216 + D118 -0.00978 0.00005 0.00000 -0.01244 -0.01241 -0.02219 + D119 -0.00297 0.00009 0.00000 -0.00947 -0.00947 -0.01245 + D120 -3.14052 -0.00004 0.00000 -0.00628 -0.00630 3.13637 + D121 -3.13884 0.00021 0.00000 0.00482 0.00486 -3.13398 + D122 0.00680 0.00008 0.00000 0.00801 0.00803 0.01483 + D123 -0.00600 0.00011 0.00000 0.01047 0.01046 0.00446 + D124 3.09937 0.00004 0.00000 -0.00250 -0.00251 3.09687 + D125 -3.13271 -0.00002 0.00000 0.00835 0.00837 -3.12434 + D126 -0.02734 -0.00009 0.00000 -0.00463 -0.00460 -0.03193 + D127 -0.00069 -0.00007 0.00000 -0.00726 -0.00729 -0.00798 + D128 -3.10613 -0.00000 0.00000 0.00575 0.00573 -3.10039 + D129 3.13684 0.00005 0.00000 -0.01046 -0.01047 3.12637 + D130 0.03141 0.00012 0.00000 0.00255 0.00255 0.03396 + D131 2.48194 0.00007 0.00000 0.00762 0.00762 2.48956 + D132 -1.71396 0.00004 0.00000 0.00805 0.00806 -1.70590 + D133 0.37485 -0.00001 0.00000 0.00772 0.00773 0.38258 + D134 -0.69741 0.00000 0.00000 -0.00597 -0.00597 -0.70339 + D135 1.38987 -0.00003 0.00000 -0.00553 -0.00554 1.38434 + D136 -2.80450 -0.00008 0.00000 -0.00586 -0.00587 -2.81037 + Item Value Threshold Converged? + Maximum Force 0.005826 0.000450 NO + RMS Force 0.000662 0.000300 NO + Maximum Displacement 1.258363 0.001800 NO + RMS Displacement 0.263206 0.001200 NO + Predicted change in Energy=-1.196361D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.643566 -1.796006 1.642241 + 2 6 0 0.737732 -2.906168 0.807543 + 3 6 0 0.987620 -2.740809 -0.545054 + 4 6 0 1.156308 -1.471423 -1.107810 + 5 6 0 1.043374 -0.394587 -0.246592 + 6 6 0 0.795391 -0.523415 1.115502 + 7 1 0 0.455753 -1.917439 2.702399 + 8 1 0 0.622126 -3.902959 1.218001 + 9 1 0 1.059522 -3.598335 -1.203119 + 10 1 0 0.727291 0.343755 1.758681 + 11 53 0 1.149964 1.612206 -0.976623 + 12 6 0 1.438112 -1.314898 -2.607314 + 13 8 0 1.774714 -0.162329 -2.965522 + 14 8 0 1.305907 -2.332708 -3.305205 + 15 6 0 -0.513588 2.171019 0.181885 + 16 6 0 -1.745039 1.724903 -0.093779 + 17 6 0 -2.838638 1.924084 0.890309 + 18 6 0 -4.102398 2.361904 0.484108 + 19 6 0 -2.612043 1.631974 2.236767 + 20 6 0 -5.114185 2.528431 1.418854 + 21 1 0 -4.288844 2.577173 -0.562234 + 22 6 0 -3.630217 1.796142 3.169076 + 23 1 0 -1.643863 1.256930 2.549700 + 24 6 0 -4.881456 2.244479 2.762388 + 25 1 0 -6.089659 2.876213 1.097259 + 26 1 0 -3.446948 1.561125 4.211550 + 27 1 0 -5.677430 2.366542 3.488805 + 28 6 0 -4.395099 -0.659080 -1.622546 + 29 6 0 -3.147170 -0.442864 -1.051695 + 30 6 0 -2.659156 -1.321883 -0.084600 + 31 6 0 -3.426707 -2.407079 0.306208 + 32 6 0 -4.681155 -2.649577 -0.263441 + 33 6 0 -5.148647 -1.763248 -1.232070 + 34 1 0 -4.783442 0.032306 -2.361980 + 35 1 0 -1.687353 -1.155140 0.364513 + 36 1 0 -3.040576 -3.082901 1.063323 + 37 1 0 -6.123948 -1.925102 -1.680135 + 38 16 0 -2.146645 0.918291 -1.628476 + 39 1 0 -0.277592 2.785255 1.039929 + 40 6 0 -5.494639 -3.838605 0.167927 + 41 1 0 -5.989613 -3.644368 1.124158 + 42 1 0 -6.264408 -4.083186 -0.568024 + 43 1 0 -4.859618 -4.718548 0.303650 + 44 16 0 5.057894 1.746218 -0.698835 + 45 6 0 4.602303 0.496431 0.456142 + 46 6 0 4.577564 -0.864865 0.086841 + 47 6 0 4.287194 0.774944 1.798118 + 48 6 0 4.304811 -1.870603 1.004433 + 49 1 0 4.805130 -1.131649 -0.940800 + 50 6 0 4.010553 -0.238845 2.711891 + 51 1 0 4.278188 1.808830 2.131798 + 52 6 0 4.017226 -1.582704 2.340380 + 53 1 0 4.304109 -2.905379 0.670253 + 54 1 0 3.776948 0.027742 3.740276 + 55 6 0 3.666010 -2.670415 3.320564 + 56 1 0 4.089963 -2.471917 4.309446 + 57 1 0 2.580609 -2.758636 3.445987 + 58 1 0 4.034849 -3.642471 2.982705 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1443471 0.0682456 0.0643333 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5083.3149720244 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5083.2583496114 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5083.2489595794 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.09D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.97D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.998667 -0.050083 0.012168 -0.002669 Ang= -5.92 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 71824347. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 4892. + Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 4869 4717. + Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 4892. + Iteration 1 A^-1*A deviation from orthogonality is 8.05D-15 for 4717 4215. + Error on total polarization charges = 0.06659 + SCF Done: E(RwB97XD) = -8986.04735763 A.U. after 19 cycles + NFock= 19 Conv=0.45D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.89 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000873091 -0.001266768 0.001107535 + 2 6 0.000298584 0.001405341 0.000588016 + 3 6 0.000355621 -0.000936107 -0.001506269 + 4 6 -0.001672961 -0.000144384 0.000536925 + 5 6 -0.001209414 0.005042654 -0.000169778 + 6 6 0.001656533 -0.001628604 -0.000400318 + 7 1 -0.000015154 0.000269642 -0.000012092 + 8 1 -0.000156423 -0.000067059 0.000112297 + 9 1 -0.000060090 -0.000316711 -0.000408341 + 10 1 0.000001061 0.000634409 0.000169069 + 11 53 -0.001259096 -0.003998481 -0.000200708 + 12 6 -0.000886275 -0.000855865 0.005272366 + 13 8 0.003699816 -0.001665442 -0.002998262 + 14 8 0.000601779 0.000123976 -0.002011987 + 15 6 -0.000174497 0.000333535 0.000308844 + 16 6 -0.000283712 0.002203420 -0.000580001 + 17 6 -0.000265674 -0.000592329 -0.000572941 + 18 6 0.000274875 0.000715583 0.000181178 + 19 6 0.000041686 0.000171896 -0.000293968 + 20 6 -0.000241574 -0.000017426 -0.000073418 + 21 1 -0.000042906 0.000180140 0.000120706 + 22 6 -0.000020663 -0.000155270 0.000072610 + 23 1 0.000167920 -0.000138838 -0.000112424 + 24 6 -0.000060298 0.000217263 -0.000061356 + 25 1 0.000018674 0.000076035 -0.000014348 + 26 1 0.000010351 0.000069111 0.000064113 + 27 1 -0.000031057 0.000009687 -0.000024103 + 28 6 -0.000471031 0.000513154 0.000775679 + 29 6 0.000667493 -0.000252656 0.000083612 + 30 6 -0.000712010 -0.000152874 -0.000856317 + 31 6 -0.000426055 0.000764492 -0.000050070 + 32 6 0.000849148 -0.001163681 0.000594370 + 33 6 -0.000103012 0.000687332 -0.000463417 + 34 1 -0.000484856 -0.000392695 0.000081401 + 35 1 0.000109600 -0.000510710 0.000041413 + 36 1 -0.000053006 -0.000296313 0.000092857 + 37 1 0.000077131 -0.000548307 -0.000062130 + 38 16 0.000760985 0.000265127 0.000711970 + 39 1 -0.000750289 0.000697780 0.000640821 + 40 6 -0.000268993 -0.000891144 0.000372562 + 41 1 -0.000354404 0.000556005 -0.000007895 + 42 1 0.000153508 0.000693812 -0.000146575 + 43 1 -0.000037249 0.000261016 -0.000281231 + 44 16 -0.000119834 0.001226591 -0.002871750 + 45 6 0.000830336 -0.003654265 0.003743101 + 46 6 0.002002879 0.001247152 -0.001500226 + 47 6 0.000264981 0.000244978 -0.000304997 + 48 6 -0.001888488 0.000534158 0.000571824 + 49 1 -0.000416217 0.000048216 0.000075365 + 50 6 -0.000600866 0.001123969 -0.001180679 + 51 1 0.000207767 -0.000013384 0.000412028 + 52 6 -0.000716739 -0.000602574 0.000471045 + 53 1 0.000193817 0.000084339 -0.000071586 + 54 1 0.000130739 -0.000050807 -0.000063811 + 55 6 0.000717334 0.000178031 0.000474001 + 56 1 0.000095670 -0.000089798 -0.000093967 + 57 1 0.000454984 -0.000164786 -0.000273640 + 58 1 0.000012664 -0.000011567 -0.000007102 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005272366 RMS 0.001066896 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006370171 RMS 0.001150496 + Search for a local minimum. + Step number 21 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 20 21 + DE= -1.75D-03 DEPred=-1.20D-03 R= 1.46D+00 + TightC=F SS= 1.41D+00 RLast= 8.21D-01 DXNew= 2.2627D+00 2.4626D+00 + Trust test= 1.46D+00 RLast= 8.21D-01 DXMaxT set to 2.26D+00 + ITU= 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 + ITU= 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.15858 -0.00006 0.00003 0.00013 0.00220 + Eigenvalues --- 0.00373 0.00547 0.00779 0.00920 0.01272 + Eigenvalues --- 0.01484 0.01564 0.01597 0.01653 0.01683 + Eigenvalues --- 0.01703 0.01756 0.01770 0.01780 0.01803 + Eigenvalues --- 0.01834 0.01857 0.01948 0.02064 0.02088 + Eigenvalues --- 0.02105 0.02148 0.02266 0.02333 0.02385 + Eigenvalues --- 0.02388 0.02419 0.02434 0.02482 0.02539 + Eigenvalues --- 0.02568 0.02595 0.02639 0.02676 0.02721 + Eigenvalues --- 0.02754 0.02817 0.02866 0.02881 0.02905 + Eigenvalues --- 0.02911 0.02952 0.03314 0.03889 0.05551 + Eigenvalues --- 0.05602 0.05679 0.05765 0.05853 0.06199 + Eigenvalues --- 0.08141 0.09737 0.10306 0.10744 0.11013 + Eigenvalues --- 0.11077 0.11281 0.11334 0.11353 0.11477 + Eigenvalues --- 0.11684 0.11764 0.11790 0.11869 0.11896 + Eigenvalues --- 0.12079 0.12099 0.12180 0.12206 0.12320 + Eigenvalues --- 0.12549 0.12588 0.12655 0.13035 0.14093 + Eigenvalues --- 0.14243 0.14344 0.14517 0.14607 0.15495 + Eigenvalues --- 0.16404 0.17014 0.17137 0.17402 0.17632 + Eigenvalues --- 0.17761 0.18153 0.18306 0.19117 0.19237 + Eigenvalues --- 0.19286 0.19426 0.19456 0.19521 0.19566 + Eigenvalues --- 0.19905 0.19949 0.20703 0.21781 0.22283 + Eigenvalues --- 0.23238 0.24151 0.25390 0.26268 0.27147 + Eigenvalues --- 0.28595 0.28832 0.29569 0.32305 0.32372 + Eigenvalues --- 0.32581 0.33354 0.33591 0.33973 0.34168 + Eigenvalues --- 0.34176 0.34506 0.34638 0.35409 0.35631 + Eigenvalues --- 0.35715 0.35772 0.35810 0.35975 0.36016 + Eigenvalues --- 0.36026 0.36078 0.36116 0.36155 0.36248 + Eigenvalues --- 0.36257 0.36278 0.36345 0.36390 0.36548 + Eigenvalues --- 0.36580 0.38059 0.38555 0.41152 0.41432 + Eigenvalues --- 0.42104 0.42218 0.42330 0.42591 0.42898 + Eigenvalues --- 0.45378 0.46342 0.47000 0.47586 0.47676 + Eigenvalues --- 0.47848 0.47884 0.48041 0.49351 0.50428 + Eigenvalues --- 0.51244 0.51499 0.51715 0.57978 0.58675 + Eigenvalues --- 0.67685 0.79565 1.23450 + RFO step: Lambda=-1.59676353D-01 EMin=-1.58580815D-01 + I= 1 Eig= -1.59D-01 Dot1= -7.93D-03 + I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F + Mixed 1 eigenvectors in step. Raw Step.Grad= 7.93D-03. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.14D-04. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.33251262 RMS(Int)= 0.01015677 + Iteration 2 RMS(Cart)= 0.04403341 RMS(Int)= 0.00044991 + Iteration 3 RMS(Cart)= 0.00064494 RMS(Int)= 0.00039601 + Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00039601 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039601 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63076 -0.00056 0.00000 -0.01811 -0.01808 2.61268 + R2 2.61848 0.00132 0.00000 0.02492 0.02492 2.64339 + R3 2.04750 0.00019 0.00000 0.00423 0.00423 2.05174 + R4 2.61801 0.00094 0.00000 0.02018 0.02022 2.63823 + R5 2.04879 0.00014 0.00000 0.00128 0.00128 2.05007 + R6 2.64325 -0.00125 0.00000 -0.02425 -0.02424 2.61901 + R7 2.04717 0.00019 0.00000 0.00185 0.00185 2.04902 + R8 2.61440 0.00251 0.00000 0.02933 0.02929 2.64369 + R9 2.89839 0.00154 0.00000 -0.00198 -0.00198 2.89642 + R10 2.62760 -0.00040 0.00000 -0.01359 -0.01362 2.61398 + R11 4.04045 0.00001 0.00000 -0.01438 -0.01438 4.02606 + R12 2.04431 0.00054 0.00000 0.00606 0.00606 2.05037 + R13 3.97374 0.00365 0.00000 0.08942 0.08942 4.06316 + R14 7.40788 0.00116 0.00000 -0.07576 -0.07576 7.33212 + R15 2.36784 0.00344 0.00000 0.02852 0.02852 2.39636 + R16 2.34544 -0.00102 0.00000 -0.01061 -0.01061 2.33483 + R17 2.52933 0.00029 0.00000 0.00280 0.00280 2.53213 + R18 2.04337 0.00028 0.00000 0.00841 0.00841 2.05178 + R19 2.80550 0.00030 0.00000 0.00314 0.00314 2.80864 + R20 3.36308 0.00048 0.00000 0.00732 0.00732 3.37040 + R21 2.64141 0.00014 0.00000 0.00272 0.00272 2.64414 + R22 2.63860 -0.00006 0.00000 0.00167 0.00168 2.64028 + R23 2.62202 0.00019 0.00000 0.00170 0.00170 2.62372 + R24 2.04923 -0.00018 0.00000 -0.00225 -0.00225 2.04697 + R25 2.62722 0.00014 0.00000 0.00072 0.00072 2.62793 + R26 2.04925 0.00013 0.00000 0.00090 0.00090 2.05015 + R27 2.63200 -0.00003 0.00000 -0.00022 -0.00023 2.63177 + R28 2.04922 -0.00000 0.00000 0.00037 0.00037 2.04959 + R29 2.62665 0.00007 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0.00086 0.00086 3.13997 + D68 0.00488 0.00003 0.00000 -0.00002 -0.00002 0.00487 + D69 0.00065 0.00005 0.00000 0.00221 0.00220 0.00285 + D70 3.13488 0.00006 0.00000 0.00308 0.00307 3.13795 + D71 -3.12760 -0.00004 0.00000 -0.00108 -0.00107 -3.12867 + D72 0.00663 -0.00002 0.00000 -0.00021 -0.00020 0.00643 + D73 -0.00973 0.00012 0.00000 0.00294 0.00293 -0.00680 + D74 3.07772 0.00024 0.00000 0.00425 0.00423 3.08196 + D75 3.12332 0.00021 0.00000 0.00819 0.00825 3.13157 + D76 -0.07241 0.00033 0.00000 0.00951 0.00956 -0.06286 + D77 0.01475 0.00006 0.00000 0.00338 0.00340 0.01815 + D78 3.13896 0.00017 0.00000 0.00701 0.00705 -3.13718 + D79 -3.11830 -0.00004 0.00000 -0.00201 -0.00197 -3.12027 + D80 0.00591 0.00007 0.00000 0.00162 0.00168 0.00759 + D81 -0.00407 -0.00023 0.00000 -0.00608 -0.00608 -0.01015 + D82 -3.13905 -0.00028 0.00000 -0.00511 -0.00510 3.13904 + D83 -3.09083 -0.00032 0.00000 -0.00748 -0.00747 -3.09830 + D84 0.05737 -0.00037 0.00000 -0.00651 -0.00649 0.05088 + D85 2.24322 -0.00061 0.00000 -0.03024 -0.03024 2.21298 + D86 -0.95279 -0.00054 0.00000 -0.02957 -0.02956 -0.98235 + D87 0.01328 0.00015 0.00000 0.00309 0.00311 0.01639 + D88 -3.13617 0.00002 0.00000 0.00021 0.00026 -3.13591 + D89 -3.13490 0.00020 0.00000 0.00213 0.00213 -3.13277 + D90 -0.00117 0.00007 0.00000 -0.00075 -0.00072 -0.00189 + D91 -0.00837 0.00003 0.00000 0.00306 0.00308 -0.00529 + D92 3.13421 0.00030 0.00000 0.01799 0.01810 -3.13088 + D93 3.14112 0.00016 0.00000 0.00596 0.00595 -3.13611 + D94 0.00051 0.00043 0.00000 0.02089 0.02097 0.02148 + D95 -0.00574 -0.00013 0.00000 -0.00623 -0.00625 -0.01198 + D96 -3.12989 -0.00024 0.00000 -0.00985 -0.00989 -3.13977 + D97 3.13486 -0.00040 0.00000 -0.02130 -0.02114 3.11372 + D98 0.01071 -0.00051 0.00000 -0.02492 -0.02478 -0.01407 + D99 1.37064 0.00002 0.00000 -0.00362 -0.00368 1.36696 + D100 -2.81283 -0.00046 0.00000 -0.02141 -0.02143 -2.83426 + D101 -0.70737 -0.00010 0.00000 -0.00412 -0.00414 -0.71151 + D102 -1.76994 0.00029 0.00000 0.01178 0.01178 -1.75816 + D103 0.32977 -0.00018 0.00000 -0.00601 -0.00597 0.32380 + D104 2.43523 0.00018 0.00000 0.01128 0.01132 2.44655 + D105 1.63445 -0.00067 0.00000 -0.15870 -0.15843 1.47602 + D106 -1.54502 -0.00072 0.00000 -0.10456 -0.10483 -1.64985 + D107 3.06810 -0.00000 0.00000 0.04421 0.04674 3.11483 + D108 -0.04459 -0.00031 0.00000 0.02107 0.02305 -0.02154 + D109 -0.03813 0.00011 0.00000 -0.00395 -0.00424 -0.04237 + D110 3.13236 -0.00019 0.00000 -0.02708 -0.02792 3.10444 + D111 -3.07101 0.00016 0.00000 -0.03218 -0.02967 -3.10068 + D112 0.05061 -0.00015 0.00000 -0.04135 -0.03921 0.01139 + D113 0.03455 0.00017 0.00000 0.02089 0.02063 0.05518 + D114 -3.12702 -0.00014 0.00000 0.01172 0.01109 -3.11593 + D115 0.01961 -0.00055 0.00000 -0.02793 -0.02754 -0.00793 + D116 -3.13474 0.00015 0.00000 0.01230 0.01236 -3.12239 + D117 3.13216 -0.00024 0.00000 -0.00443 -0.00370 3.12846 + D118 -0.02219 0.00046 0.00000 0.03580 0.03620 0.01401 + D119 -0.01245 0.00001 0.00000 -0.00559 -0.00494 -0.01739 + D120 3.13637 -0.00042 0.00000 -0.02785 -0.02761 3.10876 + D121 -3.13398 0.00031 0.00000 0.00346 0.00442 -3.12956 + D122 0.01483 -0.00012 0.00000 -0.01879 -0.01825 -0.00342 + D123 0.00446 0.00069 0.00000 0.04185 0.04172 0.04618 + D124 3.09687 0.00102 0.00000 0.07531 0.07528 -3.11104 + D125 -3.12434 -0.00002 0.00000 0.00153 0.00171 -3.12263 + D126 -0.03193 0.00032 0.00000 0.03499 0.03527 0.00334 + D127 -0.00798 -0.00042 0.00000 -0.02531 -0.02541 -0.03339 + D128 -3.10039 -0.00076 0.00000 -0.05910 -0.05907 3.12372 + D129 3.12637 0.00001 0.00000 -0.00300 -0.00267 3.12370 + D130 0.03396 -0.00033 0.00000 -0.03678 -0.03633 -0.00237 + D131 2.48956 -0.00021 0.00000 -0.02472 -0.02476 2.46480 + D132 -1.70590 -0.00019 0.00000 -0.02155 -0.02163 -1.72753 + D133 0.38258 -0.00020 0.00000 -0.01591 -0.01600 0.36658 + D134 -0.70339 0.00013 0.00000 0.01016 0.01026 -0.69312 + D135 1.38434 0.00015 0.00000 0.01333 0.01339 1.39773 + D136 -2.81037 0.00015 0.00000 0.01897 0.01902 -2.79135 + Item Value Threshold Converged? + Maximum Force 0.006370 0.000450 NO + RMS Force 0.001150 0.000300 NO + Maximum Displacement 1.456057 0.001800 NO + RMS Displacement 0.369464 0.001200 NO + Predicted change in Energy=-3.645576D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.480937 -1.607204 2.094377 + 2 6 0 0.674961 -2.877685 1.584741 + 3 6 0 1.148664 -3.032619 0.280642 + 4 6 0 1.407693 -1.932061 -0.520889 + 5 6 0 1.139135 -0.662079 0.000807 + 6 6 0 0.724646 -0.476711 1.307421 + 7 1 0 0.128152 -1.466285 3.111480 + 8 1 0 0.485343 -3.749301 2.202184 + 9 1 0 1.343088 -4.014315 -0.136688 + 10 1 0 0.544217 0.508931 1.723597 + 11 53 0 1.309444 0.932743 -1.401537 + 12 6 0 2.031667 -2.152855 -1.903325 + 13 8 0 2.585027 -1.131665 -2.412283 + 14 8 0 2.043238 -3.295113 -2.374142 + 15 6 0 -0.397144 1.953170 -0.583393 + 16 6 0 -1.667926 1.544187 -0.698698 + 17 6 0 -2.744233 2.212413 0.078495 + 18 6 0 -3.964670 2.576824 -0.500768 + 19 6 0 -2.539393 2.460352 1.438154 + 20 6 0 -4.945964 3.199030 0.259240 + 21 1 0 -4.142182 2.379654 -1.550988 + 22 6 0 -3.525650 3.078503 2.199122 + 23 1 0 -1.609108 2.149641 1.901854 + 24 6 0 -4.730192 3.450867 1.611854 + 25 1 0 -5.883619 3.485494 -0.204538 + 26 1 0 -3.355156 3.260593 3.254859 + 27 1 0 -5.501545 3.930091 2.205357 + 28 6 0 -4.489879 -1.090007 -1.460537 + 29 6 0 -3.244718 -0.782377 -0.912334 + 30 6 0 -2.891036 -1.326287 0.318063 + 31 6 0 -3.774995 -2.156114 0.996007 + 32 6 0 -5.022430 -2.480085 0.458361 + 33 6 0 -5.356905 -1.937105 -0.782483 + 34 1 0 -4.794808 -0.671747 -2.414913 + 35 1 0 -1.925912 -1.097995 0.755090 + 36 1 0 -3.481699 -2.566234 1.957797 + 37 1 0 -6.320824 -2.169376 -1.225622 + 38 16 0 -2.095935 0.234755 -1.831481 + 39 1 0 -0.164034 2.847776 -0.014003 + 40 6 0 -5.989034 -3.368226 1.196171 + 41 1 0 -6.499655 -2.799259 1.986836 + 42 1 0 -6.754170 -3.763194 0.529801 + 43 1 0 -5.472118 -4.201341 1.672888 + 44 16 0 5.165039 1.265386 -1.122158 + 45 6 0 4.482120 0.622831 0.383738 + 46 6 0 4.190480 -0.706707 0.639801 + 47 6 0 4.188886 1.548766 1.416510 + 48 6 0 3.679823 -1.111217 1.882508 + 49 1 0 4.363313 -1.452605 -0.130759 + 50 6 0 3.700287 1.149799 2.643284 + 51 1 0 4.379113 2.603301 1.249018 + 52 6 0 3.449449 -0.211835 2.917572 + 53 1 0 3.481957 -2.166179 2.047308 + 54 1 0 3.520174 1.895155 3.412984 + 55 6 0 2.937148 -0.658592 4.263078 + 56 1 0 3.418995 -0.099647 5.070484 + 57 1 0 1.865188 -0.506410 4.360090 + 58 1 0 3.132623 -1.722036 4.421877 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1440898 0.0675224 0.0639426 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5085.1768503138 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5085.1198873277 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5085.1107326678 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.10D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.52D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.981007 0.191483 0.027727 0.013804 Ang= 22.37 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 68459187. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 4777. + Iteration 1 A*A^-1 deviation from orthogonality is 6.01D-15 for 3110 764. + Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 4777. + Iteration 1 A^-1*A deviation from orthogonality is 8.36D-15 for 1152 1118. + Error on total polarization charges = 0.06835 + SCF Done: E(RwB97XD) = -8986.03853898 A.U. after 20 cycles + NFock= 20 Conv=0.36D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.74 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001036834 0.005604597 -0.003023760 + 2 6 0.000905587 -0.004450915 -0.002749651 + 3 6 0.000612383 0.002047378 0.006423228 + 4 6 -0.004427508 0.000960323 -0.004844462 + 5 6 -0.004612526 -0.013202098 0.002273733 + 6 6 -0.008819459 0.002329440 -0.002026165 + 7 1 0.000518104 -0.001270980 -0.000767896 + 8 1 -0.000520540 0.000128367 -0.000517719 + 9 1 -0.000348414 0.000588234 0.000699618 + 10 1 -0.000067891 -0.001540592 -0.001832025 + 11 53 -0.007136056 0.008051468 0.002348886 + 12 6 0.013147608 0.000324028 -0.005357797 + 13 8 -0.009725523 0.007199180 0.004767246 + 14 8 -0.004929420 -0.000954328 0.003588736 + 15 6 0.004809473 0.001710075 0.001689967 + 16 6 0.000772777 -0.005805568 -0.000201963 + 17 6 -0.000731586 0.000385160 0.001512312 + 18 6 0.001120703 -0.001759539 -0.000234689 + 19 6 0.000402882 0.000148079 0.000448450 + 20 6 0.000543862 -0.000208642 0.000348742 + 21 1 -0.000280286 -0.000735602 -0.000692734 + 22 6 -0.000236399 0.000235478 -0.000066442 + 23 1 -0.000158293 0.000294231 0.000116937 + 24 6 0.000516725 -0.000302282 -0.000106122 + 25 1 0.000172015 -0.000190533 -0.000056317 + 26 1 -0.000015105 -0.000263084 -0.000156330 + 27 1 0.000184595 -0.000206695 0.000007096 + 28 6 0.001655426 0.000607922 -0.003293454 + 29 6 -0.002717558 0.002670959 -0.000791313 + 30 6 0.001558363 0.001027304 0.002388016 + 31 6 0.000666391 0.000289916 0.000614642 + 32 6 -0.001463162 -0.000772904 -0.001293604 + 33 6 -0.001209042 -0.000029177 0.000789198 + 34 1 0.001359092 0.000156704 0.000080476 + 35 1 0.000795690 -0.000490621 0.000131458 + 36 1 0.000033323 -0.000017384 -0.000009683 + 37 1 0.000345664 -0.000104577 -0.000007013 + 38 16 -0.002013727 -0.001459317 -0.000721272 + 39 1 0.002129136 -0.002906560 -0.000256387 + 40 6 0.002196021 0.005610205 -0.000162588 + 41 1 0.000752116 -0.002708870 -0.000608051 + 42 1 -0.001387455 -0.001313624 -0.000608090 + 43 1 0.000499160 -0.000864633 0.001385436 + 44 16 0.001717039 -0.004906334 0.002938574 + 45 6 0.004984971 0.018457926 -0.015417289 + 46 6 0.000061714 -0.005842336 0.012333747 + 47 6 0.000041857 -0.002760632 0.000784949 + 48 6 0.010026856 -0.002169639 -0.002012019 + 49 1 -0.000198343 0.001171296 0.000066034 + 50 6 -0.003314046 -0.005457076 0.010052948 + 51 1 0.000230608 -0.000565296 -0.001265956 + 52 6 0.002983907 0.002890433 -0.005710489 + 53 1 -0.000285347 -0.000325915 -0.000249924 + 54 1 -0.000208782 0.000683577 0.000678027 + 55 6 0.004920505 -0.002557314 -0.002171587 + 56 1 0.000168960 -0.000089809 0.000394301 + 57 1 -0.004820550 0.002636694 -0.000049815 + 58 1 -0.000169663 0.000023903 0.000399845 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.018457926 RMS 0.003702994 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.088412162 RMS 0.006998634 + Search for a local minimum. + Step number 22 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 22 21 + ITU= 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 + ITU= 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00006 0.00003 0.00013 0.00220 0.00371 + Eigenvalues --- 0.00542 0.00778 0.00920 0.01259 0.01480 + Eigenvalues --- 0.01555 0.01594 0.01652 0.01678 0.01702 + Eigenvalues --- 0.01753 0.01768 0.01780 0.01803 0.01831 + Eigenvalues --- 0.01852 0.01947 0.02062 0.02080 0.02092 + Eigenvalues --- 0.02146 0.02265 0.02321 0.02381 0.02387 + Eigenvalues --- 0.02412 0.02430 0.02478 0.02537 0.02567 + Eigenvalues --- 0.02594 0.02633 0.02675 0.02719 0.02745 + Eigenvalues --- 0.02803 0.02843 0.02878 0.02904 0.02911 + Eigenvalues --- 0.02944 0.03239 0.03309 0.05405 0.05554 + Eigenvalues --- 0.05602 0.05758 0.05768 0.06131 0.07626 + Eigenvalues --- 0.08510 0.09738 0.10308 0.10745 0.11036 + Eigenvalues --- 0.11091 0.11291 0.11352 0.11368 0.11498 + Eigenvalues --- 0.11747 0.11786 0.11851 0.11893 0.12040 + Eigenvalues --- 0.12096 0.12179 0.12206 0.12311 0.12477 + Eigenvalues --- 0.12578 0.12621 0.12656 0.13175 0.14197 + Eigenvalues --- 0.14315 0.14363 0.14518 0.14607 0.16181 + Eigenvalues --- 0.16759 0.17067 0.17138 0.17413 0.17756 + Eigenvalues --- 0.18029 0.18158 0.18325 0.19125 0.19266 + Eigenvalues --- 0.19286 0.19423 0.19488 0.19523 0.19577 + Eigenvalues --- 0.19920 0.19969 0.20724 0.21819 0.22893 + Eigenvalues --- 0.23240 0.24145 0.25657 0.26269 0.27151 + Eigenvalues --- 0.28715 0.28838 0.29568 0.32345 0.32378 + Eigenvalues --- 0.32641 0.33383 0.33594 0.33983 0.34175 + Eigenvalues --- 0.34406 0.34513 0.34675 0.35408 0.35679 + Eigenvalues --- 0.35717 0.35774 0.35823 0.35986 0.36016 + Eigenvalues --- 0.36026 0.36087 0.36118 0.36159 0.36249 + Eigenvalues --- 0.36261 0.36281 0.36346 0.36401 0.36554 + Eigenvalues --- 0.36640 0.38126 0.39235 0.41148 0.41455 + Eigenvalues --- 0.42107 0.42220 0.42328 0.42619 0.42907 + Eigenvalues --- 0.45511 0.46373 0.47002 0.47604 0.47709 + Eigenvalues --- 0.47847 0.47940 0.48044 0.49397 0.50451 + Eigenvalues --- 0.51257 0.51507 0.51721 0.58258 0.59244 + Eigenvalues --- 0.68352 0.79626 1.51417 + RFO step: Lambda=-5.30259923D-03 EMin=-5.89640518D-05 + Quartic linear search produced a step of -0.75628. + Iteration 1 RMS(Cart)= 0.22747134 RMS(Int)= 0.02211415 + Iteration 2 RMS(Cart)= 0.23143919 RMS(Int)= 0.00769512 + Iteration 3 RMS(Cart)= 0.02762290 RMS(Int)= 0.00049005 + Iteration 4 RMS(Cart)= 0.00026104 RMS(Int)= 0.00048861 + Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00048861 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.61268 0.00307 0.01368 0.00141 0.01507 2.62774 + R2 2.64339 -0.00412 -0.01884 0.00753 -0.01134 2.63205 + R3 2.05174 -0.00146 -0.00320 0.00060 -0.00261 2.04913 + R4 2.63823 -0.00297 -0.01530 0.00361 -0.01170 2.62654 + R5 2.05007 -0.00045 -0.00097 0.00010 -0.00087 2.04921 + R6 2.61901 0.00332 0.01833 -0.00827 0.01007 2.62908 + R7 2.04902 -0.00045 -0.00140 0.00158 0.00018 2.04920 + R8 2.64369 -0.00841 -0.02215 0.00153 -0.02057 2.62312 + R9 2.89642 -0.00685 0.00149 -0.01883 -0.01734 2.87907 + R10 2.61398 -0.00415 0.01030 -0.00316 0.00715 2.62113 + R11 4.02606 -0.00205 0.01088 0.00031 0.01118 4.03725 + R12 2.05037 -0.00123 -0.00458 0.00174 -0.00284 2.04753 + R13 4.06316 -0.01169 -0.06763 0.02623 -0.04140 4.02176 + R14 7.33212 0.01565 0.05730 0.33616 0.39345 7.72557 + R15 2.39636 -0.00573 -0.02157 0.02688 0.00531 2.40167 + R16 2.33483 0.00265 0.00803 -0.01159 -0.00356 2.33127 + R17 2.53213 -0.00314 -0.00212 0.00134 -0.00078 2.53135 + R18 2.05178 -0.00163 -0.00636 0.00264 -0.00372 2.04806 + R19 2.80864 -0.00257 -0.00237 -0.00037 -0.00274 2.80589 + R20 3.37040 -0.00254 -0.00553 0.00462 -0.00091 3.36948 + R21 2.64414 -0.00202 -0.00206 -0.00035 -0.00242 2.64172 + R22 2.64028 0.00023 -0.00127 0.00036 -0.00091 2.63937 + R23 2.62372 -0.00067 -0.00129 0.00004 -0.00125 2.62247 + R24 2.04697 0.00103 0.00170 -0.00054 0.00117 2.04814 + R25 2.62793 -0.00067 -0.00054 0.00016 -0.00038 2.62755 + R26 2.05015 -0.00016 -0.00068 0.00036 -0.00032 2.04983 + R27 2.63177 0.00016 0.00017 -0.00023 -0.00006 2.63172 + R28 2.04959 -0.00017 -0.00028 0.00009 -0.00019 2.04940 + R29 2.62832 -0.00046 -0.00126 0.00029 -0.00097 2.62735 + R30 2.04999 -0.00027 -0.00081 0.00019 -0.00062 2.04937 + R31 2.05006 -0.00026 -0.00048 0.00012 -0.00037 2.04969 + R32 2.63587 -0.00284 -0.00803 0.00287 -0.00516 2.63071 + R33 2.62466 0.00127 0.00536 -0.00140 0.00396 2.62862 + R34 2.05169 -0.00065 -0.00209 0.00025 -0.00184 2.04985 + R35 2.62856 0.00221 0.00580 -0.00233 0.00347 2.63203 + R36 3.37996 -0.00309 -0.00505 0.00227 -0.00278 3.37718 + R37 2.62502 -0.00143 -0.00520 0.00199 -0.00321 2.62181 + R38 2.04804 0.00072 -0.00044 -0.00055 -0.00099 2.04705 + R39 2.63894 0.00039 0.00349 -0.00121 0.00228 2.64122 + R40 2.05212 0.00001 -0.00013 0.00010 -0.00003 2.05209 + R41 2.63642 0.00098 -0.00206 0.00034 -0.00172 2.63469 + R42 2.84558 -0.00126 -0.00278 0.00061 -0.00217 2.84341 + R43 2.05230 -0.00032 -0.00085 0.00020 -0.00065 2.05165 + R44 2.07836 -0.00284 -0.00815 -0.00012 -0.00827 2.07010 + R45 2.05753 0.00192 0.00557 -0.00027 0.00530 2.06283 + R46 2.06018 0.00169 0.00486 -0.00010 0.00476 2.06494 + R47 3.35232 -0.00395 -0.01757 0.01108 -0.00650 3.34583 + R48 2.61732 0.00886 0.03672 -0.00701 0.02974 2.64706 + R49 2.67912 -0.00221 -0.01629 0.00412 -0.01213 2.66699 + R50 2.65150 -0.00659 -0.02091 0.00755 -0.01336 2.63814 + R51 2.05276 -0.00113 -0.00065 -0.00136 -0.00202 2.05075 + R52 2.60678 0.00476 0.01877 -0.00424 0.01453 2.62130 + R53 2.04953 0.00055 0.00267 -0.00063 0.00205 2.05158 + R54 2.62755 -0.00200 0.00873 -0.00155 0.00714 2.63469 + R55 2.05212 0.00013 0.00209 -0.00077 0.00133 2.05345 + R56 2.66726 -0.00778 -0.02454 0.00253 -0.02205 2.64522 + R57 2.05315 0.00080 0.00183 -0.00043 0.00140 2.05455 + R58 2.84868 -0.00137 -0.00247 -0.00198 -0.00444 2.84424 + R59 2.06707 0.00016 0.00034 -0.00005 0.00030 2.06737 + R60 2.05422 0.00544 0.01305 -0.00264 0.01041 2.06463 + R61 2.06520 0.00022 0.00049 0.00001 0.00050 2.06570 + A1 2.10694 -0.00127 -0.01206 0.00692 -0.00509 2.10185 + A2 2.10619 0.00025 -0.00102 -0.00278 -0.00381 2.10238 + A3 2.07001 0.00102 0.01311 -0.00425 0.00885 2.07886 + A4 2.08739 0.00067 0.00740 -0.00034 0.00716 2.09455 + A5 2.09900 -0.00027 -0.00438 -0.00112 -0.00549 2.09351 + A6 2.09646 -0.00037 -0.00278 0.00119 -0.00158 2.09488 + A7 2.11241 -0.00182 0.00651 -0.01033 -0.00374 2.10867 + A8 2.11863 0.00010 -0.00907 0.00465 -0.00450 2.11413 + A9 2.05201 0.00175 0.00266 0.00521 0.00780 2.05981 + A10 2.05933 -0.00107 -0.01978 0.01306 -0.00629 2.05304 + A11 2.07525 0.01031 0.02159 0.01609 0.03766 2.11291 + A12 2.14751 -0.00923 -0.00100 -0.03273 -0.03356 2.11395 + A13 2.13108 0.00437 0.01873 -0.00275 0.01610 2.14718 + A14 2.00285 0.00814 0.08146 -0.05269 0.02868 2.03153 + A15 2.14765 -0.01267 -0.09983 0.05595 -0.04401 2.10364 + A16 2.06612 -0.00065 0.00146 -0.00876 -0.00703 2.05909 + A17 2.08219 0.00244 0.01210 0.00207 0.01432 2.09651 + A18 2.13398 -0.00177 -0.01291 0.00621 -0.00654 2.12744 + A19 1.61216 -0.02922 -0.01474 -0.00313 -0.01967 1.59249 + A20 1.66716 0.04186 -0.02930 0.06939 0.03498 1.70214 + A21 2.37552 -0.00794 0.02204 -0.25843 -0.23519 2.14032 + A22 2.00826 -0.00929 -0.00077 -0.02008 -0.02013 1.98813 + A23 2.07224 -0.00021 -0.02921 0.02636 -0.00212 2.07011 + A24 2.19872 0.01045 0.03298 -0.00879 0.02491 2.22363 + A25 2.18358 -0.00503 -0.04470 0.02472 -0.01986 2.16372 + A26 2.00443 -0.00076 -0.00391 -0.00117 -0.00497 1.99946 + A27 2.09466 0.00579 0.04747 -0.02306 0.02454 2.11921 + A28 2.09967 0.00025 -0.00705 0.00218 -0.00486 2.09481 + A29 2.10172 0.00500 0.02655 -0.00426 0.02228 2.12400 + A30 2.08108 -0.00524 -0.01913 0.00104 -0.01807 2.06301 + A31 2.13205 -0.00406 -0.01497 0.00574 -0.00922 2.12283 + A32 2.07429 0.00229 0.00788 -0.00383 0.00406 2.07835 + A33 2.07663 0.00177 0.00689 -0.00186 0.00503 2.08166 + A34 2.10199 -0.00108 -0.00478 0.00167 -0.00311 2.09888 + A35 2.09083 0.00036 0.00098 0.00006 0.00104 2.09187 + A36 2.09032 0.00072 0.00381 -0.00172 0.00209 2.09241 + A37 2.10298 -0.00089 -0.00377 0.00094 -0.00284 2.10014 + A38 2.08384 0.00077 0.00407 -0.00184 0.00224 2.08608 + A39 2.09620 0.00012 -0.00033 0.00092 0.00059 2.09679 + A40 2.09807 0.00017 0.00032 -0.00027 0.00005 2.09812 + A41 2.08899 -0.00029 -0.00057 0.00044 -0.00013 2.08886 + A42 2.09611 0.00012 0.00025 -0.00017 0.00008 2.09619 + A43 2.09690 -0.00039 -0.00089 0.00014 -0.00075 2.09614 + A44 2.08943 0.00005 -0.00027 0.00026 -0.00001 2.08942 + A45 2.09682 0.00033 0.00114 -0.00039 0.00074 2.09756 + A46 2.08962 0.00042 0.00223 -0.00056 0.00167 2.09129 + A47 2.09563 -0.00011 -0.00046 0.00009 -0.00038 2.09525 + A48 2.09792 -0.00031 -0.00177 0.00048 -0.00129 2.09663 + A49 2.09428 -0.00138 -0.00494 0.00178 -0.00314 2.09114 + A50 2.10742 -0.00054 -0.00746 0.00172 -0.00575 2.10166 + A51 2.08148 0.00193 0.01238 -0.00348 0.00890 2.09038 + A52 2.08104 0.00273 0.01100 -0.00337 0.00761 2.08865 + A53 2.09071 -0.00164 -0.00644 -0.00168 -0.00818 2.08253 + A54 2.11020 -0.00109 -0.00460 0.00432 -0.00034 2.10986 + A55 2.09843 -0.00134 -0.00716 0.00197 -0.00520 2.09323 + A56 2.09527 0.00072 0.00297 0.00120 0.00413 2.09940 + A57 2.08946 0.00062 0.00419 -0.00308 0.00107 2.09053 + A58 2.11663 -0.00063 -0.00126 0.00047 -0.00078 2.11585 + A59 2.07829 0.00028 0.00103 0.00108 0.00209 2.08039 + A60 2.08821 0.00035 0.00025 -0.00165 -0.00142 2.08680 + A61 2.05589 0.00141 0.00623 -0.00162 0.00459 2.06049 + A62 2.11952 -0.00282 -0.01435 0.00253 -0.01185 2.10766 + A63 2.10766 0.00141 0.00820 -0.00079 0.00737 2.11503 + A64 2.11989 -0.00078 -0.00383 0.00072 -0.00310 2.11679 + A65 2.07750 0.00035 0.00292 -0.00173 0.00117 2.07868 + A66 2.08571 0.00044 0.00088 0.00112 0.00199 2.08770 + A67 1.81858 -0.01481 -0.04016 0.02178 -0.01838 1.80020 + A68 1.92319 0.00052 0.00799 0.00320 0.01119 1.93438 + A69 1.94462 -0.00053 -0.00027 -0.00322 -0.00350 1.94112 + A70 1.93972 0.00030 -0.00238 -0.00204 -0.00444 1.93528 + A71 1.87694 0.00032 0.00658 0.00051 0.00711 1.88405 + A72 1.87665 -0.00041 -0.00320 0.00340 0.00019 1.87685 + A73 1.90034 -0.00019 -0.00882 -0.00156 -0.01042 1.88992 + A74 1.21058 0.08841 0.09255 0.00402 0.09657 1.30715 + A75 2.19654 -0.00876 -0.06189 0.01443 -0.04794 2.14860 + A76 2.05042 0.01163 0.07143 -0.01368 0.05726 2.10768 + A77 2.03612 -0.00274 -0.00990 -0.00037 -0.01045 2.02567 + A78 2.11428 0.00119 0.01090 -0.00338 0.00769 2.12198 + A79 2.08805 -0.00070 -0.01155 0.00269 -0.00893 2.07913 + A80 2.08084 -0.00050 0.00038 0.00068 0.00100 2.08183 + A81 2.13200 -0.00132 -0.00510 0.00382 -0.00119 2.13081 + A82 2.07859 -0.00061 -0.00247 0.00005 -0.00254 2.07605 + A83 2.07222 0.00191 0.00772 -0.00454 0.00305 2.07528 + A84 2.13310 -0.00017 -0.00875 0.00282 -0.00568 2.12741 + A85 2.07236 -0.00030 0.00477 -0.00279 0.00211 2.07447 + A86 2.07742 0.00048 0.00416 -0.00073 0.00356 2.08098 + A87 2.11155 0.00118 0.00982 -0.00268 0.00726 2.11881 + A88 2.08327 -0.00001 -0.00496 0.00126 -0.00369 2.07958 + A89 2.08827 -0.00119 -0.00480 0.00129 -0.00350 2.08477 + A90 2.03744 0.00193 0.00397 -0.00168 0.00238 2.03982 + A91 2.12828 -0.00004 -0.00641 0.00265 -0.00372 2.12456 + A92 2.11736 -0.00189 0.00171 -0.00089 0.00088 2.11823 + A93 1.93659 0.00039 0.00750 -0.00443 0.00307 1.93966 + A94 1.95335 -0.00098 -0.00790 0.00060 -0.00731 1.94605 + A95 1.93617 0.00066 0.00417 0.00147 0.00566 1.94183 + A96 1.87233 0.00004 -0.00167 0.00096 -0.00073 1.87160 + A97 1.88724 -0.00037 -0.00101 0.00056 -0.00042 1.88682 + A98 1.87512 0.00025 -0.00140 0.00098 -0.00041 1.87470 + D1 0.02591 -0.00122 -0.01630 0.02298 0.00674 0.03265 + D2 3.13970 -0.00006 -0.00090 0.01162 0.01080 -3.13269 + D3 -3.12466 -0.00063 -0.00671 0.00821 0.00138 -3.12328 + D4 -0.01087 0.00053 0.00869 -0.00315 0.00544 -0.00544 + D5 0.02137 -0.00018 -0.01826 -0.01554 -0.03400 -0.01263 + D6 3.11863 0.00039 0.02048 -0.02718 -0.00735 3.11127 + D7 -3.11143 -0.00076 -0.02768 -0.00108 -0.02864 -3.14008 + D8 -0.01417 -0.00018 0.01106 -0.01271 -0.00200 -0.01617 + D9 -0.01846 0.00009 0.01724 -0.00046 0.01683 -0.00163 + D10 3.10505 0.00166 0.03021 -0.03232 -0.00217 3.10288 + D11 -3.13229 -0.00108 0.00187 0.01093 0.01283 -3.11946 + D12 -0.00878 0.00049 0.01483 -0.02093 -0.00617 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-0.07052 -0.09498 -0.16624 -1.59677 + D31 -0.61626 0.00632 -0.09466 0.14822 0.05430 -0.56196 + D32 1.77084 -0.00033 -0.07836 -0.10407 -0.18333 1.58751 + D33 -1.23228 0.01446 0.01654 -0.02602 -0.00675 -1.23903 + D34 1.87478 0.01430 -0.00712 -0.00984 -0.01473 1.86004 + D35 -2.98601 -0.01374 0.07166 -0.06352 0.00592 -2.98009 + D36 0.12104 -0.01390 0.04800 -0.04733 -0.00206 0.11898 + D37 -0.47875 -0.00481 0.05045 0.28402 0.33543 -0.14332 + D38 1.25314 -0.00506 0.00147 0.28463 0.28513 1.53828 + D39 2.97868 0.00005 -0.03364 -0.00030 -0.03352 2.94516 + D40 -0.20372 0.00036 -0.01994 -0.02997 -0.04986 -0.25358 + D41 -0.12672 0.00036 -0.00663 -0.01772 -0.02440 -0.15111 + D42 2.97407 0.00066 0.00707 -0.04739 -0.04074 2.93333 + D43 2.35223 0.00048 0.01081 -0.02211 -0.01105 2.34118 + D44 -0.81187 0.00038 0.00288 -0.01996 -0.01685 -0.82873 + D45 -0.74904 -0.00005 -0.00332 0.00734 0.00379 -0.74524 + D46 2.37004 -0.00015 -0.01125 0.00949 -0.00200 2.36804 + D47 2.39618 0.00063 -0.01194 0.03906 0.02719 2.42337 + D48 -0.78578 0.00106 0.00176 0.00973 0.01142 -0.77436 + D49 3.14094 -0.00004 -0.00817 -0.00087 -0.00907 3.13187 + D50 -0.00945 -0.00003 -0.00657 -0.00069 -0.00729 -0.01674 + D51 0.02188 0.00006 -0.00025 -0.00300 -0.00325 0.01864 + D52 -3.12850 0.00006 0.00135 -0.00282 -0.00147 -3.12997 + D53 -3.13690 0.00008 0.00749 0.00134 0.00877 -3.12812 + D54 -0.01479 0.00008 0.00582 0.00239 0.00817 -0.00662 + D55 -0.01709 -0.00009 -0.00060 0.00352 0.00293 -0.01416 + D56 3.10502 -0.00009 -0.00228 0.00457 0.00232 3.10734 + D57 -0.01447 0.00003 0.00018 0.00046 0.00064 -0.01383 + D58 3.13067 -0.00000 0.00167 0.00014 0.00180 3.13247 + D59 3.13591 0.00002 -0.00140 0.00028 -0.00113 3.13478 + D60 -0.00213 -0.00001 0.00008 -0.00005 0.00003 -0.00210 + D61 0.00486 0.00004 0.00150 -0.00150 -0.00000 0.00485 + D62 3.13643 0.00000 -0.00095 -0.00086 -0.00180 3.13462 + D63 -3.11711 0.00003 0.00313 -0.00253 0.00059 -3.11652 + D64 0.01445 -0.00001 0.00068 -0.00188 -0.00121 0.01324 + D65 0.00194 -0.00005 0.00084 0.00156 0.00240 0.00434 + D66 -3.13316 0.00000 0.00150 0.00024 0.00174 -3.13142 + D67 3.13997 -0.00002 -0.00065 0.00189 0.00123 3.14121 + D68 0.00487 0.00003 0.00001 0.00057 0.00058 0.00544 + D69 0.00285 0.00002 -0.00166 -0.00105 -0.00271 0.00015 + D70 3.13795 -0.00003 -0.00232 0.00027 -0.00205 3.13591 + D71 -3.12867 0.00006 0.00081 -0.00170 -0.00089 -3.12957 + D72 0.00643 0.00000 0.00015 -0.00038 -0.00023 0.00619 + D73 -0.00680 -0.00006 -0.00221 0.00299 0.00079 -0.00601 + D74 3.08196 0.00011 -0.00320 -0.01278 -0.01596 3.06599 + D75 3.13157 -0.00001 -0.00624 0.00756 0.00131 3.13287 + D76 -0.06286 0.00016 -0.00723 -0.00821 -0.01545 -0.07831 + D77 0.01815 0.00004 -0.00257 -0.00258 -0.00512 0.01303 + D78 -3.13718 0.00009 -0.00533 0.00697 0.00165 -3.13553 + D79 -3.12027 -0.00001 0.00149 -0.00709 -0.00561 -3.12588 + D80 0.00759 0.00004 -0.00127 0.00245 0.00117 0.00875 + D81 -0.01015 0.00003 0.00460 -0.00586 -0.00129 -0.01144 + D82 3.13904 -0.00024 0.00385 -0.02031 -0.01651 3.12253 + D83 -3.09830 -0.00013 0.00565 0.01028 0.01597 -3.08234 + D84 0.05088 -0.00040 0.00491 -0.00416 0.00075 0.05163 + D85 2.21298 -0.00049 0.02287 -0.00792 0.01491 2.22789 + D86 -0.98235 -0.00020 0.02236 -0.02420 -0.00181 -0.98416 + D87 0.01639 0.00001 -0.00235 0.00844 0.00607 0.02246 + D88 -3.13591 -0.00009 -0.00019 -0.00219 -0.00240 -3.13832 + D89 -3.13277 0.00027 -0.00161 0.02285 0.02122 -3.11155 + D90 -0.00189 0.00017 0.00055 0.01222 0.01274 0.01086 + D91 -0.00529 -0.00003 -0.00233 -0.00777 -0.01012 -0.01541 + D92 -3.13088 -0.00003 -0.01369 -0.01665 -0.03034 3.12197 + D93 -3.13611 0.00007 -0.00450 0.00290 -0.00164 -3.13775 + D94 0.02148 0.00007 -0.01586 -0.00598 -0.02185 -0.00037 + D95 -0.01198 -0.00001 0.00472 0.00488 0.00959 -0.00239 + D96 -3.13977 -0.00006 0.00748 -0.00468 0.00279 -3.13699 + D97 3.11372 -0.00006 0.01599 0.01373 0.02971 -3.13975 + D98 -0.01407 -0.00010 0.01874 0.00416 0.02291 0.00884 + D99 1.36696 -0.00011 0.00278 0.00462 0.00741 1.37437 + D100 -2.83426 0.00029 0.01621 0.00528 0.02147 -2.81280 + D101 -0.71151 -0.00012 0.00313 -0.00038 0.00276 -0.70876 + D102 -1.75816 -0.00010 -0.00891 -0.00451 -0.01341 -1.77157 + D103 0.32380 0.00029 0.00451 -0.00385 0.00065 0.32445 + D104 2.44655 -0.00011 -0.00856 -0.00952 -0.01806 2.42849 + D105 1.47602 0.01560 0.11982 -0.07391 0.04597 1.52199 + D106 -1.64985 0.00544 0.07928 -0.10443 -0.02521 -1.67506 + D107 3.11483 -0.01061 -0.03535 -0.03410 -0.06933 3.04551 + D108 -0.02154 -0.00730 -0.01743 -0.03305 -0.05037 -0.07191 + D109 -0.04237 -0.00041 0.00321 -0.00392 -0.00066 -0.04304 + D110 3.10444 0.00290 0.02112 -0.00286 0.01830 3.12273 + D111 -3.10068 0.00762 0.02244 0.04638 0.06891 -3.03177 + D112 0.01139 0.00670 0.02966 0.01895 0.04866 0.06006 + D113 0.05518 -0.00152 -0.01560 0.01856 0.00294 0.05811 + D114 -3.11593 -0.00244 -0.00838 -0.00887 -0.01731 -3.13325 + D115 -0.00793 0.00189 0.02083 -0.02018 0.00071 -0.00722 + D116 -3.12239 0.00098 -0.00934 0.01050 0.00113 -3.12126 + D117 3.12846 -0.00141 0.00280 -0.02123 -0.01831 3.11015 + D118 0.01401 -0.00233 -0.02738 0.00946 -0.01789 -0.00388 + D119 -0.01739 0.00186 0.00374 -0.00937 -0.00577 -0.02316 + D120 3.10876 0.00049 0.02088 -0.01920 0.00151 3.11027 + D121 -3.12956 0.00282 -0.00334 0.01789 0.01456 -3.11501 + D122 -0.00342 0.00145 0.01380 0.00806 0.02184 0.01842 + D123 0.04618 -0.00135 -0.03155 0.02886 -0.00276 0.04342 + D124 -3.11104 -0.00132 -0.05693 0.03406 -0.02299 -3.13403 + D125 -3.12263 -0.00044 -0.00130 -0.00194 -0.00321 -3.12583 + D126 0.00334 -0.00041 -0.02668 0.00327 -0.02344 -0.02010 + D127 -0.03339 -0.00051 0.01921 -0.01415 0.00496 -0.02843 + D128 3.12372 -0.00056 0.04467 -0.01936 0.02516 -3.13430 + D129 3.12370 0.00085 0.00202 -0.00430 -0.00235 3.12135 + D130 -0.00237 0.00080 0.02748 -0.00950 0.01786 0.01548 + D131 2.46480 -0.00016 0.01872 -0.01738 0.00136 2.46617 + D132 -1.72753 -0.00050 0.01636 -0.01878 -0.00238 -1.72991 + D133 0.36658 -0.00039 0.01210 -0.01612 -0.00397 0.36260 + D134 -0.69312 -0.00009 -0.00776 -0.01195 -0.01976 -0.71289 + D135 1.39773 -0.00043 -0.01013 -0.01335 -0.02351 1.37422 + D136 -2.79135 -0.00032 -0.01438 -0.01069 -0.02510 -2.81645 + Item Value Threshold Converged? + Maximum Force 0.088412 0.000450 NO + RMS Force 0.006999 0.000300 NO + Maximum Displacement 2.323523 0.001800 NO + RMS Displacement 0.455330 0.001200 NO + Predicted change in Energy=-5.231094D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.483385 -1.841630 1.705831 + 2 6 0 0.741004 -3.000860 0.982351 + 3 6 0 1.167928 -2.916025 -0.337637 + 4 6 0 1.341348 -1.680189 -0.952625 + 5 6 0 1.018016 -0.545902 -0.220739 + 6 6 0 0.612758 -0.591752 1.104985 + 7 1 0 0.166326 -1.898936 2.741211 + 8 1 0 0.629835 -3.970237 1.455490 + 9 1 0 1.408189 -3.806774 -0.907496 + 10 1 0 0.383656 0.307089 1.664976 + 11 53 0 1.093628 1.314269 -1.268754 + 12 6 0 1.971153 -1.571889 -2.335663 + 13 8 0 2.395708 -0.407893 -2.618646 + 14 8 0 2.067473 -2.592185 -3.022413 + 15 6 0 -0.551910 2.065781 -0.147695 + 16 6 0 -1.813350 1.638865 -0.292124 + 17 6 0 -2.849219 2.034407 0.695398 + 18 6 0 -4.108829 2.489081 0.294293 + 19 6 0 -2.567773 1.916923 2.058390 + 20 6 0 -5.059806 2.840468 1.241938 + 21 1 0 -4.341093 2.573566 -0.760981 + 22 6 0 -3.524578 2.264722 3.005433 + 23 1 0 -1.603084 1.534276 2.373954 + 24 6 0 -4.771484 2.726903 2.599669 + 25 1 0 -6.031072 3.200123 0.920353 + 26 1 0 -3.297725 2.163417 4.061070 + 27 1 0 -5.520042 2.993331 3.338009 + 28 6 0 -4.670211 -0.747491 -1.503731 + 29 6 0 -3.395080 -0.563988 -0.976144 + 30 6 0 -2.946855 -1.394098 0.048517 + 31 6 0 -3.776152 -2.388588 0.546658 + 32 6 0 -5.054534 -2.596620 0.021345 + 33 6 0 -5.483782 -1.761737 -1.009464 + 34 1 0 -5.034590 -0.102828 -2.296373 + 35 1 0 -1.949973 -1.271586 0.454294 + 36 1 0 -3.415635 -3.026996 1.347710 + 37 1 0 -6.473983 -1.898118 -1.433274 + 38 16 0 -2.317776 0.665517 -1.698335 + 39 1 0 -0.288440 2.808376 0.596437 + 40 6 0 -5.935573 -3.694557 0.552687 + 41 1 0 -6.402525 -3.396400 1.497707 + 42 1 0 -6.731405 -3.939042 -0.153342 + 43 1 0 -5.356055 -4.601100 0.743418 + 44 16 0 4.973076 2.263427 -0.395640 + 45 6 0 4.613079 0.838822 0.592134 + 46 6 0 4.770231 -0.473480 0.128122 + 47 6 0 4.206934 0.976621 1.936699 + 48 6 0 4.585803 -1.573027 0.968310 + 49 1 0 5.064003 -0.637277 -0.903648 + 50 6 0 4.041643 -0.118114 2.772388 + 51 1 0 4.063183 1.973176 2.342713 + 52 6 0 4.244752 -1.424317 2.311967 + 53 1 0 4.737829 -2.571241 0.566765 + 54 1 0 3.755541 0.044988 3.808529 + 55 6 0 4.056183 -2.612144 3.216873 + 56 1 0 4.458025 -2.415227 4.215166 + 57 1 0 2.998980 -2.860444 3.336660 + 58 1 0 4.557058 -3.497975 2.817689 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1436133 0.0647115 0.0603291 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5015.5922575530 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5015.5389902235 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5015.5296551315 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.05D-06 NBF= 948 + NBsUse= 943 1.00D-06 EigRej= 8.62D-07 NBFU= 943 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999080 0.042702 0.002852 -0.002701 Ang= 4.92 deg. + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.988371 -0.149198 -0.025375 -0.014761 Ang= -17.49 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72885123. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 1792. + Iteration 1 A*A^-1 deviation from orthogonality is 8.15D-15 for 1792 163. + Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 1792. + Iteration 1 A^-1*A deviation from orthogonality is 1.23D-14 for 4624 4387. + Error on total polarization charges = 0.06788 + SCF Done: E(RwB97XD) = -8986.05022788 A.U. after 18 cycles + NFock= 18 Conv=0.33D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.86 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000028088 0.000858332 -0.000741520 + 2 6 0.000540410 -0.000153474 -0.000595132 + 3 6 0.001781606 0.000112229 0.002368148 + 4 6 0.000627605 0.001377321 -0.002006634 + 5 6 -0.000886809 -0.000936324 0.000880662 + 6 6 -0.001457436 -0.001462310 -0.000617376 + 7 1 0.000508879 -0.000136930 0.000001702 + 8 1 -0.000307628 -0.000049874 -0.000222804 + 9 1 -0.000288236 0.000432035 0.000179643 + 10 1 0.000002701 -0.000594474 -0.000523689 + 11 53 -0.004888139 0.001966152 0.002933423 + 12 6 0.005449723 0.001791235 -0.002473604 + 13 8 -0.004645250 -0.002662801 0.002255051 + 14 8 -0.000780604 -0.000500544 -0.000451004 + 15 6 0.002931816 0.000666763 -0.000012707 + 16 6 -0.000587152 -0.001371910 -0.001879687 + 17 6 -0.000419189 -0.000146512 0.000636428 + 18 6 0.000230754 -0.000420366 0.000043625 + 19 6 0.000242950 0.000111059 0.000037795 + 20 6 0.000013629 0.000008879 0.000076420 + 21 1 -0.000162079 -0.000319709 -0.000287007 + 22 6 -0.000120726 0.000048435 0.000034085 + 23 1 -0.000064518 0.000011793 0.000050894 + 24 6 0.000248439 0.000157549 -0.000053804 + 25 1 0.000094113 -0.000042655 -0.000047372 + 26 1 0.000035665 -0.000054953 -0.000028017 + 27 1 0.000072502 -0.000091033 -0.000003220 + 28 6 0.000592919 0.001055792 -0.000922629 + 29 6 -0.000685623 0.000443181 -0.000797874 + 30 6 0.000313488 0.000316666 0.001128759 + 31 6 0.000105422 0.000239509 0.000138414 + 32 6 -0.000034475 -0.000871945 -0.000024335 + 33 6 -0.000496710 -0.000014461 -0.000101724 + 34 1 0.000265431 -0.000039717 -0.000017983 + 35 1 0.000880729 0.000171080 -0.000222346 + 36 1 0.000089043 -0.000198309 -0.000064811 + 37 1 0.000155640 -0.000258787 0.000107582 + 38 16 0.001152454 -0.000477444 0.000820140 + 39 1 0.000357002 -0.000693534 0.001709159 + 40 6 0.000414937 0.000585319 -0.000212968 + 41 1 0.000108568 -0.000277128 -0.000128051 + 42 1 -0.000380899 0.000253836 -0.000148575 + 43 1 0.000111983 0.000260445 0.000335339 + 44 16 0.000213267 -0.001173100 0.000924557 + 45 6 0.002047624 0.006349398 -0.002177324 + 46 6 -0.000530762 -0.001887890 0.002772414 + 47 6 0.001433331 -0.000530370 -0.000881887 + 48 6 0.001227568 -0.000428773 -0.002167005 + 49 1 -0.000427374 0.000106966 0.000258261 + 50 6 -0.001083257 -0.001771262 0.001699401 + 51 1 -0.000347392 -0.000037130 -0.000536012 + 52 6 -0.002870078 0.000521282 -0.001895057 + 53 1 -0.000334772 -0.000522072 0.000164018 + 54 1 0.000013846 0.000148765 0.000231745 + 55 6 0.001847832 -0.000141955 -0.000141908 + 56 1 -0.000009478 -0.000139881 0.000287582 + 57 1 -0.002293490 0.000405995 0.000323089 + 58 1 0.000018284 0.000007614 -0.000014270 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006349398 RMS 0.001241094 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.026034376 RMS 0.002112285 + Search for a local minimum. + Step number 23 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 21 23 + DE= -2.87D-03 DEPred=-5.23D-03 R= 5.49D-01 + TightC=F SS= 1.41D+00 RLast= 7.83D-01 DXNew= 3.8055D+00 2.3485D+00 + Trust test= 5.49D-01 RLast= 7.83D-01 DXMaxT set to 2.35D+00 + ITU= 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 + ITU= 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00006 0.00003 0.00017 0.00256 0.00357 + Eigenvalues --- 0.00592 0.00850 0.00950 0.01351 0.01451 + Eigenvalues --- 0.01502 0.01580 0.01646 0.01690 0.01701 + Eigenvalues --- 0.01750 0.01771 0.01780 0.01800 0.01837 + Eigenvalues --- 0.01872 0.01964 0.02046 0.02089 0.02107 + Eigenvalues --- 0.02185 0.02256 0.02287 0.02351 0.02390 + Eigenvalues --- 0.02397 0.02425 0.02471 0.02534 0.02555 + Eigenvalues --- 0.02572 0.02595 0.02662 0.02679 0.02734 + Eigenvalues --- 0.02773 0.02870 0.02894 0.02904 0.02910 + Eigenvalues --- 0.02953 0.03242 0.03523 0.05068 0.05557 + Eigenvalues --- 0.05603 0.05754 0.05766 0.06197 0.07684 + Eigenvalues --- 0.08200 0.09751 0.10304 0.10744 0.11052 + Eigenvalues --- 0.11094 0.11290 0.11351 0.11368 0.11503 + Eigenvalues --- 0.11739 0.11785 0.11841 0.11890 0.12056 + Eigenvalues --- 0.12095 0.12178 0.12206 0.12314 0.12492 + Eigenvalues --- 0.12579 0.12649 0.12670 0.13267 0.14229 + Eigenvalues --- 0.14341 0.14469 0.14524 0.14622 0.16347 + Eigenvalues --- 0.17017 0.17089 0.17375 0.17689 0.17916 + Eigenvalues --- 0.18011 0.18187 0.18475 0.19119 0.19255 + Eigenvalues --- 0.19288 0.19423 0.19493 0.19523 0.19576 + Eigenvalues --- 0.19906 0.20010 0.20716 0.21811 0.23021 + Eigenvalues --- 0.23222 0.24166 0.25685 0.26260 0.27179 + Eigenvalues --- 0.28756 0.28860 0.29580 0.32345 0.32375 + Eigenvalues --- 0.32600 0.33443 0.33610 0.33995 0.34175 + Eigenvalues --- 0.34268 0.34525 0.34654 0.35413 0.35714 + Eigenvalues --- 0.35739 0.35787 0.35849 0.35987 0.36017 + Eigenvalues --- 0.36028 0.36086 0.36121 0.36164 0.36249 + Eigenvalues --- 0.36262 0.36281 0.36345 0.36399 0.36548 + Eigenvalues --- 0.36574 0.38113 0.40670 0.41215 0.41505 + Eigenvalues --- 0.42134 0.42254 0.42496 0.42839 0.43050 + Eigenvalues --- 0.45494 0.46468 0.46999 0.47620 0.47753 + Eigenvalues --- 0.47840 0.48024 0.48119 0.49322 0.50467 + Eigenvalues --- 0.51408 0.51506 0.51723 0.57487 0.59298 + Eigenvalues --- 0.67526 0.79736 1.62258 + RFO step: Lambda=-5.81171885D-03 EMin=-5.93461050D-05 + Quartic linear search produced a step of -0.20091. + Iteration 1 RMS(Cart)= 0.26753767 RMS(Int)= 0.01013949 + Iteration 2 RMS(Cart)= 0.03698822 RMS(Int)= 0.00025569 + Iteration 3 RMS(Cart)= 0.00054917 RMS(Int)= 0.00009303 + Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00009303 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62774 -0.00048 0.00061 -0.00375 -0.00313 2.62461 + R2 2.63205 -0.00149 -0.00273 0.00601 0.00332 2.63537 + R3 2.04913 -0.00015 -0.00033 0.00050 0.00017 2.04930 + R4 2.62654 -0.00059 -0.00171 0.00476 0.00303 2.62957 + R5 2.04921 -0.00018 -0.00008 -0.00007 -0.00015 2.04905 + R6 2.62908 0.00203 0.00285 -0.00562 -0.00281 2.62627 + R7 2.04920 -0.00037 -0.00041 0.00020 -0.00021 2.04899 + R8 2.62312 -0.00009 -0.00175 0.00326 0.00149 2.62461 + R9 2.87907 0.00144 0.00388 -0.00050 0.00338 2.88246 + R10 2.62113 -0.00223 0.00130 -0.00813 -0.00681 2.61431 + R11 4.03725 -0.00162 0.00064 -0.00486 -0.00422 4.03303 + R12 2.04753 -0.00040 -0.00065 0.00074 0.00009 2.04763 + R13 4.02176 -0.00405 -0.00965 -0.00190 -0.01155 4.01021 + R14 7.72557 -0.00088 -0.06383 0.39398 0.33015 8.05573 + R15 2.40167 -0.00453 -0.00680 0.01411 0.00731 2.40898 + R16 2.33127 0.00044 0.00285 -0.00867 -0.00583 2.32545 + R17 2.53135 -0.00241 -0.00041 0.00038 -0.00002 2.53132 + R18 2.04806 -0.00066 -0.00094 0.00001 -0.00093 2.04713 + R19 2.80589 -0.00058 -0.00008 -0.00146 -0.00154 2.80435 + R20 3.36948 -0.00231 -0.00129 0.00543 0.00415 3.37363 + R21 2.64172 -0.00036 -0.00006 0.00007 0.00001 2.64173 + R22 2.63937 0.00010 -0.00015 -0.00016 -0.00031 2.63906 + R23 2.62247 -0.00000 -0.00009 0.00015 0.00006 2.62254 + R24 2.04814 0.00046 0.00022 0.00012 0.00034 2.04848 + R25 2.62755 -0.00016 -0.00007 0.00031 0.00024 2.62779 + R26 2.04983 -0.00004 -0.00012 0.00009 -0.00002 2.04981 + R27 2.63172 0.00021 0.00006 0.00012 0.00018 2.63190 + R28 2.04940 -0.00007 -0.00004 -0.00001 -0.00004 2.04935 + R29 2.62735 -0.00012 -0.00014 0.00019 0.00005 2.62740 + R30 2.04937 -0.00004 -0.00009 0.00028 0.00019 2.04956 + R31 2.04969 -0.00011 -0.00005 -0.00007 -0.00013 2.04957 + R32 2.63071 -0.00100 -0.00110 0.00133 0.00023 2.63095 + R33 2.62862 0.00029 0.00063 -0.00098 -0.00036 2.62826 + R34 2.04985 -0.00009 -0.00018 0.00027 0.00008 2.04993 + R35 2.63203 0.00092 0.00084 -0.00088 -0.00003 2.63199 + R36 3.37718 -0.00156 -0.00078 0.00321 0.00242 3.37961 + R37 2.62181 -0.00040 -0.00074 0.00109 0.00035 2.62216 + R38 2.04705 0.00087 0.00008 0.00065 0.00074 2.04779 + R39 2.64122 0.00024 0.00047 -0.00039 0.00008 2.64130 + R40 2.05209 -0.00004 -0.00003 -0.00001 -0.00003 2.05206 + R41 2.63469 0.00052 -0.00020 0.00103 0.00082 2.63552 + R42 2.84341 -0.00032 -0.00030 -0.00021 -0.00051 2.84289 + R43 2.05165 -0.00012 -0.00009 -0.00003 -0.00013 2.05152 + R44 2.07010 -0.00032 -0.00050 0.00158 0.00108 2.07117 + R45 2.06283 0.00024 0.00042 -0.00122 -0.00081 2.06203 + R46 2.06494 0.00017 0.00034 -0.00120 -0.00087 2.06407 + R47 3.34583 -0.00191 -0.00336 0.00233 -0.00103 3.34479 + R48 2.64706 0.00242 0.00378 -0.00415 -0.00034 2.64672 + R49 2.66699 -0.00128 -0.00189 0.00327 0.00140 2.66839 + R50 2.63814 -0.00283 -0.00287 0.00296 0.00009 2.63823 + R51 2.05075 -0.00024 0.00023 -0.00090 -0.00066 2.05008 + R52 2.62130 0.00157 0.00207 -0.00245 -0.00039 2.62092 + R53 2.05158 0.00021 0.00030 -0.00084 -0.00054 2.05104 + R54 2.63469 -0.00037 0.00088 -0.00173 -0.00086 2.63383 + R55 2.05345 0.00055 0.00029 -0.00001 0.00028 2.05373 + R56 2.64522 -0.00073 -0.00209 0.00371 0.00160 2.64681 + R57 2.05455 0.00024 0.00020 0.00008 0.00028 2.05483 + R58 2.84424 0.00048 0.00024 0.00080 0.00104 2.84528 + R59 2.06737 0.00001 0.00003 -0.00013 -0.00010 2.06727 + R60 2.06463 0.00232 0.00138 0.00018 0.00156 2.06619 + R61 2.06570 -0.00001 0.00003 -0.00005 -0.00002 2.06569 + A1 2.10185 -0.00060 -0.00218 0.00511 0.00296 2.10481 + A2 2.10238 0.00024 0.00049 -0.00053 -0.00004 2.10235 + A3 2.07886 0.00036 0.00170 -0.00458 -0.00288 2.07598 + A4 2.09455 0.00019 0.00053 -0.00248 -0.00197 2.09259 + A5 2.09351 -0.00001 -0.00006 0.00149 0.00145 2.09496 + A6 2.09488 -0.00017 -0.00042 0.00084 0.00044 2.09532 + A7 2.10867 0.00026 0.00248 -0.00492 -0.00247 2.10619 + A8 2.11413 -0.00045 -0.00151 0.00973 0.00830 2.12243 + A9 2.05981 0.00021 -0.00086 -0.00488 -0.00568 2.05413 + A10 2.05304 -0.00166 -0.00399 0.00764 0.00385 2.05688 + A11 2.11291 -0.00054 -0.00183 0.00833 0.00682 2.11973 + A12 2.11395 0.00220 0.00648 -0.01777 -0.01101 2.10294 + A13 2.14718 0.00076 0.00174 -0.00316 -0.00153 2.14565 + A14 2.03153 0.00373 0.01588 -0.04017 -0.02436 2.00717 + A15 2.10364 -0.00440 -0.01768 0.04427 0.02654 2.13018 + A16 2.05909 0.00111 0.00180 -0.00308 -0.00124 2.05785 + A17 2.09651 0.00016 0.00034 -0.00502 -0.00468 2.09184 + A18 2.12744 -0.00126 -0.00212 0.00795 0.00583 2.13328 + A19 1.59249 0.00535 0.00004 -0.00094 -0.00134 1.59115 + A20 1.70214 -0.00778 -0.01481 0.04413 0.02850 1.73064 + A21 2.14032 -0.00494 0.05311 -0.19191 -0.13867 2.00165 + A22 1.98813 0.00214 0.00384 -0.00521 -0.00132 1.98681 + A23 2.07011 -0.00058 -0.00733 0.02531 0.01803 2.08814 + A24 2.22363 -0.00132 0.00376 -0.01993 -0.01612 2.20752 + A25 2.16372 -0.00123 -0.00788 -0.02107 -0.02902 2.13469 + A26 1.99946 0.00033 -0.00004 0.02895 0.02884 2.02831 + A27 2.11921 0.00090 0.00768 -0.00677 0.00084 2.12005 + A28 2.09481 -0.00010 -0.00090 0.00210 0.00122 2.09604 + A29 2.12400 0.00097 0.00258 -0.00687 -0.00428 2.11972 + A30 2.06301 -0.00082 -0.00145 0.00495 0.00351 2.06652 + A31 2.12283 -0.00066 -0.00212 0.00290 0.00076 2.12359 + A32 2.07835 0.00021 0.00128 -0.00216 -0.00090 2.07746 + A33 2.08166 0.00045 0.00082 -0.00047 0.00034 2.08200 + A34 2.09888 -0.00037 -0.00064 0.00056 -0.00008 2.09880 + A35 2.09187 0.00015 0.00005 0.00054 0.00059 2.09246 + A36 2.09241 0.00022 0.00059 -0.00110 -0.00051 2.09190 + A37 2.10014 -0.00015 -0.00043 0.00016 -0.00027 2.09987 + A38 2.08608 0.00012 0.00063 -0.00128 -0.00065 2.08543 + A39 2.09679 0.00004 -0.00021 0.00113 0.00092 2.09771 + A40 2.09812 0.00007 0.00007 -0.00016 -0.00008 2.09804 + A41 2.08886 -0.00010 -0.00012 -0.00003 -0.00015 2.08871 + A42 2.09619 0.00003 0.00005 0.00019 0.00024 2.09643 + A43 2.09614 -0.00011 -0.00009 0.00022 0.00013 2.09628 + A44 2.08942 -0.00001 -0.00007 0.00004 -0.00003 2.08939 + A45 2.09756 0.00011 0.00015 -0.00023 -0.00008 2.09749 + A46 2.09129 0.00010 0.00026 -0.00029 -0.00003 2.09126 + A47 2.09525 -0.00002 -0.00005 -0.00009 -0.00014 2.09511 + A48 2.09663 -0.00008 -0.00021 0.00038 0.00017 2.09680 + A49 2.09114 -0.00050 -0.00068 0.00001 -0.00067 2.09047 + A50 2.10166 0.00001 -0.00083 0.00308 0.00225 2.10392 + A51 2.09038 0.00050 0.00150 -0.00308 -0.00158 2.08879 + A52 2.08865 0.00101 0.00139 -0.00082 0.00055 2.08921 + A53 2.08253 0.00003 -0.00007 0.00752 0.00742 2.08996 + A54 2.10986 -0.00100 -0.00115 -0.00591 -0.00710 2.10276 + A55 2.09323 -0.00051 -0.00086 0.00125 0.00039 2.09363 + A56 2.09940 -0.00005 -0.00004 -0.00280 -0.00284 2.09656 + A57 2.09053 0.00056 0.00090 0.00157 0.00247 2.09300 + A58 2.11585 -0.00025 -0.00018 -0.00095 -0.00113 2.11472 + A59 2.08039 0.00004 -0.00015 0.00133 0.00119 2.08157 + A60 2.08680 0.00021 0.00035 -0.00039 -0.00003 2.08676 + A61 2.06049 0.00045 0.00073 0.00004 0.00075 2.06124 + A62 2.10766 -0.00052 -0.00143 0.00252 0.00107 2.10874 + A63 2.11503 0.00008 0.00070 -0.00252 -0.00184 2.11319 + A64 2.11679 -0.00020 -0.00039 0.00041 0.00002 2.11681 + A65 2.07868 0.00018 0.00054 -0.00013 0.00041 2.07909 + A66 2.08770 0.00001 -0.00017 -0.00027 -0.00043 2.08727 + A67 1.80020 -0.00900 -0.00698 0.00604 -0.00093 1.79927 + A68 1.93438 -0.00024 -0.00013 -0.00477 -0.00490 1.92948 + A69 1.94112 0.00003 0.00063 0.00003 0.00066 1.94178 + A70 1.93528 0.00031 0.00026 0.00198 0.00223 1.93751 + A71 1.88405 -0.00011 0.00032 -0.00315 -0.00283 1.88122 + A72 1.87685 -0.00020 -0.00089 0.00100 0.00011 1.87696 + A73 1.88992 0.00020 -0.00025 0.00502 0.00476 1.89467 + A74 1.30715 -0.02603 0.00518 -0.12443 -0.11925 1.18790 + A75 2.14860 -0.00367 -0.00681 0.01085 0.00383 2.15243 + A76 2.10768 0.00405 0.00747 -0.00836 -0.00111 2.10657 + A77 2.02567 -0.00020 -0.00053 -0.00097 -0.00162 2.02406 + A78 2.12198 0.00091 0.00135 -0.00010 0.00125 2.12322 + A79 2.07913 -0.00026 -0.00127 0.00186 0.00049 2.07962 + A80 2.08183 -0.00061 -0.00010 -0.00130 -0.00149 2.08034 + A81 2.13081 -0.00101 -0.00112 0.00242 0.00131 2.13212 + A82 2.07605 0.00001 -0.00014 0.00084 0.00065 2.07670 + A83 2.07528 0.00108 0.00144 -0.00270 -0.00131 2.07397 + A84 2.12741 -0.00057 -0.00118 0.00210 0.00097 2.12839 + A85 2.07447 0.00021 0.00084 -0.00137 -0.00050 2.07397 + A86 2.08098 0.00039 0.00039 -0.00071 -0.00029 2.08068 + A87 2.11881 0.00035 0.00115 -0.00094 0.00021 2.11902 + A88 2.07958 -0.00004 -0.00058 0.00010 -0.00047 2.07911 + A89 2.08477 -0.00030 -0.00057 0.00082 0.00026 2.08502 + A90 2.03982 0.00058 0.00058 -0.00165 -0.00109 2.03873 + A91 2.12456 -0.00030 -0.00096 0.00309 0.00215 2.12670 + A92 2.11823 -0.00029 0.00028 -0.00122 -0.00093 2.11730 + A93 1.93966 0.00057 0.00138 0.00050 0.00187 1.94153 + A94 1.94605 -0.00067 -0.00063 -0.00166 -0.00230 1.94375 + A95 1.94183 -0.00001 -0.00003 0.00013 0.00010 1.94193 + A96 1.87160 0.00008 -0.00030 0.00086 0.00056 1.87216 + A97 1.88682 -0.00018 -0.00018 -0.00002 -0.00021 1.88661 + A98 1.87470 0.00022 -0.00029 0.00026 -0.00003 1.87467 + D1 0.03265 -0.00027 -0.00568 0.00910 0.00340 0.03605 + D2 -3.13269 -0.00004 -0.00241 0.00214 -0.00023 -3.13292 + D3 -3.12328 0.00031 -0.00206 0.00991 0.00784 -3.11544 + D4 -0.00544 0.00053 0.00122 0.00295 0.00422 -0.00122 + D5 -0.01263 0.00010 0.00198 0.00845 0.01041 -0.00222 + D6 3.11127 0.00099 0.00692 -0.00076 0.00620 3.11747 + D7 -3.14008 -0.00047 -0.00160 0.00762 0.00601 -3.13406 + D8 -0.01617 0.00042 0.00334 -0.00159 0.00180 -0.01437 + D9 -0.00163 -0.00013 0.00120 -0.01407 -0.01281 -0.01444 + D10 3.10288 0.00049 0.00846 -0.01652 -0.00790 3.09497 + D11 -3.11946 -0.00036 -0.00208 -0.00712 -0.00919 -3.12865 + D12 -0.01495 0.00026 0.00518 -0.00956 -0.00429 -0.01924 + D13 -0.04753 0.00071 0.00675 0.00110 0.00785 -0.03969 + D14 3.00793 0.00081 0.02592 -0.02334 0.00290 3.01084 + D15 3.13002 0.00012 -0.00029 0.00316 0.00284 3.13286 + D16 -0.09770 0.00022 0.01888 -0.02127 -0.00210 -0.09980 + D17 0.06940 -0.00088 -0.01076 0.01751 0.00671 0.07610 + D18 -3.02834 -0.00308 -0.00882 -0.00804 -0.01665 -3.04500 + D19 -2.98601 -0.00083 -0.02999 0.04060 0.01068 -2.97533 + D20 0.19943 -0.00303 -0.02805 0.01505 -0.01268 0.18675 + D21 -2.82633 -0.00366 -0.02640 -0.03913 -0.06541 -2.89175 + D22 0.26439 0.00098 -0.01618 -0.03657 -0.05263 0.21176 + D23 0.22612 -0.00376 -0.00649 -0.06311 -0.06972 0.15640 + D24 -2.96635 0.00089 0.00373 -0.06055 -0.05694 -3.02328 + D25 -0.03971 0.00043 0.00642 -0.02201 -0.01561 -0.05532 + D26 3.11990 -0.00049 0.00139 -0.01248 -0.01118 3.10873 + D27 3.05628 0.00292 0.00536 0.00246 0.00808 3.06436 + D28 -0.06729 0.00200 0.00034 0.01199 0.01251 -0.05478 + D29 2.53695 0.00464 -0.03740 0.27694 0.23969 2.77664 + D30 -1.59677 -0.00033 0.01466 0.08695 0.10154 -1.49523 + D31 -0.56196 0.00237 -0.03605 0.25327 0.21730 -0.34466 + D32 1.58751 -0.00260 0.01601 0.06329 0.07915 1.66666 + D33 -1.23903 -0.00311 0.00575 -0.08377 -0.07772 -1.31675 + D34 1.86004 -0.00324 0.00107 -0.05410 -0.05263 1.80741 + D35 -2.98009 0.00335 0.01785 -0.11053 -0.09308 -3.07317 + D36 0.11898 0.00321 0.01317 -0.08086 -0.06800 0.05098 + D37 -0.14332 -0.00054 -0.05399 0.02470 -0.02943 -0.17275 + D38 1.53828 -0.00024 -0.05690 0.01347 -0.04328 1.49499 + D39 2.94516 0.00081 -0.00220 0.04535 0.04312 2.98828 + D40 -0.25358 0.00187 0.00472 0.04914 0.05378 -0.19980 + D41 -0.15111 0.00098 0.00314 0.01293 0.01614 -0.13497 + D42 2.93333 0.00204 0.01006 0.01672 0.02680 2.96013 + D43 2.34118 0.00053 0.00509 -0.02757 -0.02244 2.31874 + D44 -0.82873 0.00068 0.00415 -0.01641 -0.01222 -0.84095 + D45 -0.74524 -0.00055 -0.00164 -0.03085 -0.03253 -0.77777 + D46 2.36804 -0.00040 -0.00259 -0.01969 -0.02231 2.34573 + D47 2.42337 0.00005 -0.00863 0.03978 0.03116 2.45453 + D48 -0.77436 0.00111 -0.00183 0.04342 0.04158 -0.73278 + D49 3.13187 0.00022 -0.00035 0.01016 0.00981 -3.14151 + D50 -0.01674 0.00013 -0.00028 0.00880 0.00852 -0.00822 + D51 0.01864 0.00008 0.00059 -0.00100 -0.00041 0.01823 + D52 -3.12997 -0.00001 0.00065 -0.00236 -0.00170 -3.13167 + D53 -3.12812 -0.00019 0.00023 -0.00833 -0.00810 -3.13623 + D54 -0.00662 -0.00015 -0.00010 -0.00773 -0.00783 -0.01445 + D55 -0.01416 -0.00006 -0.00075 0.00262 0.00187 -0.01229 + D56 3.10734 -0.00002 -0.00107 0.00321 0.00215 3.10949 + D57 -0.01383 -0.00002 -0.00008 -0.00003 -0.00011 -0.01394 + D58 3.13247 -0.00007 0.00008 -0.00194 -0.00186 3.13062 + D59 3.13478 0.00007 -0.00014 0.00133 0.00118 3.13596 + D60 -0.00210 0.00002 0.00002 -0.00059 -0.00057 -0.00267 + D61 0.00485 -0.00002 0.00040 -0.00322 -0.00282 0.00204 + D62 3.13462 0.00003 0.00011 -0.00025 -0.00014 3.13448 + D63 -3.11652 -0.00006 0.00071 -0.00379 -0.00307 -3.11960 + D64 0.01324 -0.00001 0.00042 -0.00082 -0.00040 0.01284 + D65 0.00434 -0.00006 -0.00026 -0.00056 -0.00082 0.00352 + D66 -3.13142 -0.00001 0.00005 -0.00021 -0.00016 -3.13158 + D67 3.14121 -0.00000 -0.00042 0.00136 0.00094 -3.14104 + D68 0.00544 0.00004 -0.00011 0.00171 0.00160 0.00704 + D69 0.00015 0.00008 0.00010 0.00217 0.00228 0.00242 + D70 3.13591 0.00003 -0.00021 0.00182 0.00162 3.13752 + D71 -3.12957 0.00003 0.00039 -0.00081 -0.00041 -3.12998 + D72 0.00619 -0.00002 0.00009 -0.00116 -0.00107 0.00512 + D73 -0.00601 -0.00003 -0.00075 0.00539 0.00464 -0.00138 + D74 3.06599 0.00055 0.00236 0.01802 0.02043 3.08643 + D75 3.13287 -0.00009 -0.00192 0.00763 0.00569 3.13856 + D76 -0.07831 0.00050 0.00118 0.02026 0.02149 -0.05682 + D77 0.01303 0.00017 0.00035 0.00325 0.00361 0.01663 + D78 -3.13553 -0.00002 -0.00175 0.00481 0.00307 -3.13246 + D79 -3.12588 0.00023 0.00152 0.00102 0.00256 -3.12332 + D80 0.00875 0.00004 -0.00057 0.00258 0.00202 0.01078 + D81 -0.01144 -0.00002 0.00148 -0.00886 -0.00739 -0.01883 + D82 3.12253 0.00019 0.00434 -0.00657 -0.00225 3.12028 + D83 -3.08234 -0.00066 -0.00171 -0.02224 -0.02389 -3.10623 + D84 0.05163 -0.00045 0.00115 -0.01996 -0.01876 0.03287 + D85 2.22789 -0.00071 0.00308 -0.12418 -0.12111 2.10678 + D86 -0.98416 -0.00003 0.00630 -0.11118 -0.10487 -1.08903 + D87 0.02246 -0.00008 -0.00184 0.00379 0.00195 0.02441 + D88 -3.13832 0.00011 0.00043 0.00315 0.00358 -3.13474 + D89 -3.11155 -0.00028 -0.00469 0.00153 -0.00315 -3.11470 + D90 0.01086 -0.00009 -0.00242 0.00089 -0.00152 0.00934 + D91 -0.01541 0.00020 0.00141 0.00468 0.00608 -0.00933 + D92 3.12197 0.00056 0.00246 0.01471 0.01717 3.13914 + D93 -3.13775 0.00002 -0.00087 0.00530 0.00444 -3.13331 + D94 -0.00037 0.00038 0.00018 0.01534 0.01553 0.01516 + D95 -0.00239 -0.00026 -0.00067 -0.00819 -0.00887 -0.01126 + D96 -3.13699 -0.00007 0.00143 -0.00976 -0.00833 3.13786 + D97 -3.13975 -0.00062 -0.00172 -0.01828 -0.01999 3.12344 + D98 0.00884 -0.00043 0.00038 -0.01985 -0.01946 -0.01062 + D99 1.37437 -0.00018 -0.00075 -0.00776 -0.00851 1.36585 + D100 -2.81280 -0.00046 -0.00001 -0.01490 -0.01491 -2.82771 + D101 -0.70876 0.00002 0.00028 -0.00719 -0.00691 -0.71567 + D102 -1.77157 0.00019 0.00033 0.00259 0.00291 -1.76866 + D103 0.32445 -0.00009 0.00107 -0.00455 -0.00348 0.32097 + D104 2.42849 0.00039 0.00135 0.00316 0.00452 2.43301 + D105 1.52199 -0.00254 0.02259 -0.06247 -0.03991 1.48209 + D106 -1.67506 0.00165 0.02613 -0.02827 -0.00212 -1.67718 + D107 3.04551 0.00469 0.00454 0.04830 0.05296 3.09847 + D108 -0.07191 0.00309 0.00549 0.02638 0.03195 -0.03995 + D109 -0.04304 0.00055 0.00098 0.01583 0.01682 -0.02622 + D110 3.12273 -0.00105 0.00193 -0.00609 -0.00419 3.11855 + D111 -3.03177 -0.00471 -0.00788 -0.04912 -0.05688 -3.08865 + D112 0.06006 -0.00283 -0.00190 -0.03597 -0.03775 0.02230 + D113 0.05811 -0.00092 -0.00473 -0.01684 -0.02160 0.03651 + D114 -3.13325 0.00096 0.00125 -0.00370 -0.00247 -3.13572 + D115 -0.00722 0.00046 0.00539 -0.00610 -0.00069 -0.00792 + D116 -3.12126 -0.00089 -0.00271 -0.00696 -0.00967 -3.13093 + D117 3.11015 0.00206 0.00442 0.01590 0.02035 3.13050 + D118 -0.00388 0.00071 -0.00368 0.01503 0.01137 0.00749 + D119 -0.02316 0.00020 0.00215 0.00809 0.01026 -0.01290 + D120 3.11027 0.00096 0.00524 0.00490 0.01013 3.12040 + D121 -3.11501 -0.00165 -0.00381 -0.00515 -0.00889 -3.12390 + D122 0.01842 -0.00090 -0.00072 -0.00834 -0.00902 0.00939 + D123 0.04342 -0.00114 -0.00783 -0.00345 -0.01130 0.03212 + D124 -3.13403 -0.00117 -0.01050 0.00340 -0.00713 -3.14116 + D125 -3.12583 0.00021 0.00030 -0.00259 -0.00229 -3.12812 + D126 -0.02010 0.00018 -0.00238 0.00426 0.00189 -0.01821 + D127 -0.02843 0.00080 0.00411 0.00249 0.00659 -0.02185 + D128 -3.13430 0.00084 0.00681 -0.00443 0.00237 -3.13194 + D129 3.12135 0.00004 0.00101 0.00570 0.00672 3.12807 + D130 0.01548 0.00007 0.00371 -0.00122 0.00250 0.01798 + D131 2.46617 0.00002 0.00470 -0.01116 -0.00646 2.45971 + D132 -1.72991 0.00005 0.00482 -0.01085 -0.00602 -1.73593 + D133 0.36260 -0.00013 0.00401 -0.01155 -0.00754 0.35506 + D134 -0.71289 0.00000 0.00191 -0.00400 -0.00210 -0.71498 + D135 1.37422 0.00003 0.00203 -0.00369 -0.00166 1.37256 + D136 -2.81645 -0.00015 0.00122 -0.00440 -0.00318 -2.81963 + Item Value Threshold Converged? + Maximum Force 0.026034 0.000450 NO + RMS Force 0.002112 0.000300 NO + Maximum Displacement 1.388783 0.001800 NO + RMS Displacement 0.293383 0.001200 NO + Predicted change in Energy=-4.220266D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.383697 -1.937000 1.767443 + 2 6 0 0.860325 -3.114577 1.206067 + 3 6 0 1.479972 -3.087977 -0.039573 + 4 6 0 1.613337 -1.894951 -0.739819 + 5 6 0 1.067151 -0.748240 -0.177914 + 6 6 0 0.481350 -0.730281 1.075245 + 7 1 0 -0.078950 -1.943509 2.748224 + 8 1 0 0.772418 -4.049048 1.748994 + 9 1 0 1.900057 -3.983087 -0.484505 + 10 1 0 0.085365 0.177390 1.515048 + 11 53 0 1.160354 0.992198 -1.409555 + 12 6 0 2.433933 -1.812696 -2.022974 + 13 8 0 2.701275 -0.620912 -2.387995 + 14 8 0 2.804669 -2.847755 -2.575711 + 15 6 0 -0.411901 1.904347 -0.314404 + 16 6 0 -1.692204 1.538563 -0.460486 + 17 6 0 -2.726960 2.066642 0.462914 + 18 6 0 -3.937848 2.581761 -0.008950 + 19 6 0 -2.491181 2.027122 1.838832 + 20 6 0 -4.884963 3.068203 0.881162 + 21 1 0 -4.134831 2.608540 -1.074575 + 22 6 0 -3.445161 2.508821 2.728531 + 23 1 0 -1.565430 1.600595 2.209854 + 24 6 0 -4.642331 3.031223 2.252106 + 25 1 0 -5.816876 3.475101 0.504269 + 26 1 0 -3.254702 2.467300 3.795449 + 27 1 0 -5.388314 3.403590 2.945772 + 28 6 0 -4.723011 -0.624746 -1.499981 + 29 6 0 -3.417164 -0.593388 -1.018206 + 30 6 0 -3.045438 -1.439684 0.023652 + 31 6 0 -3.981389 -2.292622 0.591008 + 32 6 0 -5.295264 -2.342961 0.116870 + 33 6 0 -5.645385 -1.501461 -0.938761 + 34 1 0 -5.028041 0.030359 -2.309014 + 35 1 0 -2.025854 -1.435046 0.390678 + 36 1 0 -3.680988 -2.943086 1.406997 + 37 1 0 -6.658465 -1.523175 -1.328329 + 38 16 0 -2.209883 0.472610 -1.795724 + 39 1 0 -0.120917 2.676614 0.387349 + 40 6 0 -6.302945 -3.272915 0.735713 + 41 1 0 -6.678191 -2.860731 1.679401 + 42 1 0 -7.158050 -3.425735 0.075327 + 43 1 0 -5.855606 -4.244776 0.955734 + 44 16 0 5.068361 2.345966 -0.376518 + 45 6 0 4.520756 1.037016 0.681610 + 46 6 0 4.656935 -0.319572 0.361054 + 47 6 0 3.928733 1.320556 1.931808 + 48 6 0 4.258515 -1.324644 1.244323 + 49 1 0 5.085472 -0.595915 -0.596499 + 50 6 0 3.545180 0.318975 2.811180 + 51 1 0 3.794381 2.356227 2.227358 + 52 6 0 3.713469 -1.034836 2.493927 + 53 1 0 4.394456 -2.362721 0.952737 + 54 1 0 3.111860 0.593783 3.769868 + 55 6 0 3.285005 -2.120545 3.445060 + 56 1 0 3.536207 -1.864044 4.478420 + 57 1 0 2.204421 -2.282288 3.404317 + 58 1 0 3.767370 -3.071501 3.204427 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1480004 0.0653157 0.0611457 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.3037792914 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.2475499406 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.2382465801 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.03D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.26D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.998486 0.050149 0.021062 0.008237 Ang= 6.31 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 69668283. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 806. + Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2677 806. + Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1206. + Iteration 1 A^-1*A deviation from orthogonality is 5.82D-12 for 2575 2516. + Error on total polarization charges = 0.06716 + SCF Done: E(RwB97XD) = -8986.05215627 A.U. after 18 cycles + NFock= 18 Conv=0.44D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.84 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.002831889 0.000624461 -0.002917847 + 2 6 -0.000601531 -0.002725960 -0.001977937 + 3 6 0.000873269 0.000419626 0.002167669 + 4 6 0.000359771 0.000888752 -0.003803227 + 5 6 0.001044225 -0.003930484 -0.000991579 + 6 6 -0.002652832 -0.000649703 0.001926363 + 7 1 0.000289444 -0.000171086 -0.000102092 + 8 1 0.000036452 -0.000012910 -0.000220655 + 9 1 -0.000367077 0.000436051 0.001224579 + 10 1 0.000407459 -0.001714182 -0.000350475 + 11 53 0.002810365 0.006548012 0.001788772 + 12 6 0.002298227 0.002448315 -0.001590923 + 13 8 -0.004752702 -0.004513447 0.001707339 + 14 8 -0.000380835 -0.000158534 0.001993242 + 15 6 -0.002848685 -0.003264260 -0.001036582 + 16 6 -0.000939341 0.001232790 -0.001263446 + 17 6 -0.000983833 -0.000159484 0.000716171 + 18 6 0.000202141 -0.000493841 0.000062031 + 19 6 -0.000196054 0.000162992 0.000097444 + 20 6 0.000106473 0.000133647 0.000074329 + 21 1 -0.000042351 -0.000302793 -0.000162711 + 22 6 0.000031993 0.000163842 0.000070790 + 23 1 -0.000311072 0.000756864 -0.000138862 + 24 6 0.000114601 -0.000063135 0.000023172 + 25 1 0.000043464 -0.000023299 0.000011038 + 26 1 0.000006809 -0.000077733 -0.000065613 + 27 1 0.000073916 -0.000005509 0.000010240 + 28 6 0.000565980 0.000403844 -0.000651513 + 29 6 -0.000487386 0.001412317 -0.001281318 + 30 6 0.000271543 0.000532728 0.001138962 + 31 6 0.000028910 -0.000105714 0.000222101 + 32 6 -0.000290344 -0.000349280 -0.000396326 + 33 6 -0.000378172 -0.000017121 0.000016643 + 34 1 0.000632782 -0.000003298 -0.000030049 + 35 1 0.000431737 0.000089128 0.000038141 + 36 1 0.000040243 -0.000084037 -0.000084958 + 37 1 0.000076587 -0.000006948 0.000098313 + 38 16 -0.000971250 0.000098785 0.000741181 + 39 1 0.001177629 -0.000695673 0.001157245 + 40 6 0.000683160 0.001228594 -0.000262503 + 41 1 0.000164490 -0.000629684 -0.000064907 + 42 1 -0.000438395 -0.000159294 -0.000100458 + 43 1 0.000071988 -0.000053703 0.000472843 + 44 16 0.001090142 -0.001106431 0.000990352 + 45 6 -0.000510287 0.006440310 -0.001288647 + 46 6 0.000169976 -0.001655847 0.003012689 + 47 6 0.000995038 -0.000637765 -0.000790680 + 48 6 0.003297450 -0.000081338 -0.001462947 + 49 1 -0.000370392 0.000014858 0.000191122 + 50 6 -0.000506674 -0.002223052 0.002132565 + 51 1 -0.000195658 0.000089198 -0.000786327 + 52 6 -0.001192911 0.000772407 -0.001658129 + 53 1 -0.000224186 -0.000236564 -0.000031520 + 54 1 -0.000101820 0.000079487 0.000218227 + 55 6 0.001889034 0.000906875 0.000497187 + 56 1 0.000619188 -0.000059222 0.000095376 + 57 1 0.001766622 0.000706696 0.000567709 + 58 1 -0.000095433 -0.000219249 0.000048395 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006548012 RMS 0.001400971 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.062792519 RMS 0.004559876 + Search for a local minimum. + Step number 24 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 23 24 + DE= -1.93D-03 DEPred=-4.22D-03 R= 4.57D-01 + Trust test= 4.57D-01 RLast= 6.03D-01 DXMaxT set to 2.35D+00 + ITU= 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 + ITU= 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00006 0.00003 0.00019 0.00226 0.00402 + Eigenvalues --- 0.00608 0.00885 0.01122 0.01306 0.01493 + Eigenvalues --- 0.01563 0.01605 0.01650 0.01693 0.01747 + Eigenvalues --- 0.01766 0.01780 0.01800 0.01809 0.01842 + Eigenvalues --- 0.01933 0.02017 0.02047 0.02091 0.02114 + Eigenvalues --- 0.02226 0.02241 0.02330 0.02364 0.02385 + Eigenvalues --- 0.02396 0.02428 0.02470 0.02535 0.02560 + Eigenvalues --- 0.02590 0.02614 0.02672 0.02689 0.02737 + Eigenvalues --- 0.02817 0.02871 0.02898 0.02910 0.02937 + Eigenvalues --- 0.02979 0.03297 0.04179 0.04892 0.05556 + Eigenvalues --- 0.05611 0.05756 0.05767 0.06212 0.08076 + Eigenvalues --- 0.08475 0.09787 0.10308 0.10745 0.11084 + Eigenvalues --- 0.11096 0.11292 0.11349 0.11364 0.11496 + Eigenvalues --- 0.11705 0.11788 0.11805 0.11889 0.12028 + Eigenvalues --- 0.12095 0.12178 0.12206 0.12309 0.12342 + Eigenvalues --- 0.12565 0.12594 0.12654 0.13075 0.14202 + Eigenvalues --- 0.14274 0.14354 0.14521 0.14643 0.16277 + Eigenvalues --- 0.16893 0.17051 0.17335 0.17415 0.17725 + Eigenvalues --- 0.17982 0.18181 0.18321 0.19137 0.19269 + Eigenvalues --- 0.19284 0.19426 0.19512 0.19521 0.19595 + Eigenvalues --- 0.19910 0.19963 0.20717 0.21805 0.22797 + Eigenvalues --- 0.23236 0.24126 0.25715 0.26441 0.27095 + Eigenvalues --- 0.28687 0.28832 0.29646 0.32344 0.32380 + Eigenvalues --- 0.32642 0.33387 0.33581 0.33936 0.34036 + Eigenvalues --- 0.34175 0.34528 0.34654 0.35401 0.35605 + Eigenvalues --- 0.35717 0.35769 0.35818 0.35984 0.36016 + Eigenvalues --- 0.36029 0.36084 0.36119 0.36157 0.36253 + Eigenvalues --- 0.36265 0.36280 0.36345 0.36389 0.36540 + Eigenvalues --- 0.36568 0.38141 0.38559 0.41183 0.41474 + Eigenvalues --- 0.42039 0.42206 0.42310 0.42602 0.42929 + Eigenvalues --- 0.45591 0.46429 0.47002 0.47647 0.47691 + Eigenvalues --- 0.47830 0.47915 0.48042 0.49206 0.50483 + Eigenvalues --- 0.51185 0.51501 0.51722 0.57422 0.59141 + Eigenvalues --- 0.69346 0.79596 2.22014 + RFO step: Lambda=-7.74246534D-03 EMin=-5.98438565D-05 + Quartic linear search produced a step of -0.29664. + Iteration 1 RMS(Cart)= 0.26163215 RMS(Int)= 0.00785810 + Iteration 2 RMS(Cart)= 0.03456759 RMS(Int)= 0.00073413 + Iteration 3 RMS(Cart)= 0.00044631 RMS(Int)= 0.00072219 + Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00072219 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62461 -0.00084 0.00093 -0.00292 -0.00203 2.62258 + R2 2.63537 -0.00359 -0.00098 -0.00600 -0.00704 2.62833 + R3 2.04930 -0.00025 -0.00005 -0.00001 -0.00006 2.04924 + R4 2.62957 -0.00348 -0.00090 -0.00254 -0.00344 2.62613 + R5 2.04905 -0.00021 0.00005 -0.00060 -0.00056 2.04850 + R6 2.62627 0.00221 0.00083 0.00585 0.00673 2.63301 + R7 2.04899 -0.00015 0.00006 -0.00189 -0.00183 2.04716 + R8 2.62461 0.00312 -0.00044 -0.00138 -0.00178 2.62284 + R9 2.88246 -0.00084 -0.00100 0.01097 0.00996 2.89242 + R10 2.61431 -0.00119 0.00202 -0.00174 0.00027 2.61459 + R11 4.03303 -0.00165 0.00125 -0.02517 -0.02391 4.00911 + R12 2.04763 -0.00158 -0.00003 -0.00304 -0.00306 2.04456 + R13 4.01021 0.00143 0.00343 -0.02773 -0.02430 3.98591 + R14 8.05573 0.00666 -0.09794 0.24142 0.14348 8.19921 + R15 2.40898 -0.00435 -0.00217 -0.01034 -0.01251 2.39648 + R16 2.32545 0.00065 0.00173 0.00103 0.00276 2.32821 + R17 2.53132 0.00119 0.00001 0.00051 0.00052 2.53184 + R18 2.04713 -0.00016 0.00028 -0.00138 -0.00111 2.04602 + R19 2.80435 0.00070 0.00046 0.00043 0.00089 2.80524 + R20 3.37363 -0.00222 -0.00123 0.00345 0.00222 3.37585 + R21 2.64173 -0.00033 -0.00000 0.00087 0.00086 2.64260 + R22 2.63906 0.00050 0.00009 -0.00069 -0.00060 2.63846 + R23 2.62254 0.00008 -0.00002 0.00003 0.00001 2.62255 + R24 2.04848 0.00032 -0.00010 0.00054 0.00044 2.04892 + R25 2.62779 -0.00013 -0.00007 0.00009 0.00002 2.62782 + R26 2.04981 -0.00051 0.00001 -0.00066 -0.00066 2.04915 + R27 2.63190 -0.00005 -0.00005 0.00016 0.00010 2.63200 + R28 2.04935 -0.00005 0.00001 0.00001 0.00002 2.04937 + R29 2.62740 -0.00028 -0.00001 -0.00023 -0.00025 2.62715 + R30 2.04956 -0.00009 -0.00006 -0.00013 -0.00019 2.04937 + R31 2.04957 -0.00004 0.00004 -0.00019 -0.00015 2.04942 + R32 2.63095 -0.00108 -0.00007 -0.00286 -0.00293 2.62802 + R33 2.62826 0.00033 0.00011 0.00178 0.00188 2.63014 + R34 2.04993 -0.00023 -0.00002 -0.00056 -0.00059 2.04935 + R35 2.63199 0.00102 0.00001 0.00284 0.00286 2.63485 + R36 3.37961 -0.00139 -0.00072 -0.00014 -0.00086 3.37875 + R37 2.62216 -0.00036 -0.00010 -0.00197 -0.00207 2.62009 + R38 2.04779 0.00043 -0.00022 0.00117 0.00095 2.04874 + R39 2.64130 0.00008 -0.00002 0.00168 0.00165 2.64295 + R40 2.05206 -0.00006 0.00001 -0.00017 -0.00016 2.05190 + R41 2.63552 0.00029 -0.00024 -0.00030 -0.00055 2.63497 + R42 2.84289 -0.00024 0.00015 -0.00127 -0.00112 2.84177 + R43 2.05152 -0.00009 0.00004 -0.00026 -0.00022 2.05130 + R44 2.07117 -0.00062 -0.00032 -0.00052 -0.00084 2.07033 + R45 2.06203 0.00047 0.00024 0.00045 0.00069 2.06271 + R46 2.06407 0.00041 0.00026 0.00032 0.00058 2.06465 + R47 3.34479 -0.00064 0.00031 -0.01070 -0.01040 3.33439 + R48 2.64672 0.00237 0.00010 0.00524 0.00528 2.65200 + R49 2.66839 -0.00145 -0.00041 -0.00164 -0.00211 2.66628 + R50 2.63823 -0.00154 -0.00003 -0.00464 -0.00468 2.63355 + R51 2.05008 -0.00015 0.00020 0.00017 0.00037 2.05045 + R52 2.62092 0.00090 0.00011 0.00163 0.00175 2.62267 + R53 2.05104 0.00046 0.00016 0.00076 0.00092 2.05196 + R54 2.63383 0.00059 0.00026 -0.00013 0.00017 2.63400 + R55 2.05373 0.00019 -0.00008 0.00113 0.00105 2.05478 + R56 2.64681 -0.00209 -0.00047 0.00069 0.00027 2.64709 + R57 2.05483 0.00019 -0.00008 0.00064 0.00056 2.05539 + R58 2.84528 0.00040 -0.00031 0.00373 0.00343 2.84870 + R59 2.06727 0.00029 0.00003 0.00066 0.00069 2.06796 + R60 2.06619 -0.00155 -0.00046 -0.00105 -0.00152 2.06467 + R61 2.06569 0.00018 0.00001 0.00002 0.00003 2.06571 + A1 2.10481 -0.00016 -0.00088 -0.00340 -0.00436 2.10045 + A2 2.10235 0.00002 0.00001 0.00200 0.00203 2.10438 + A3 2.07598 0.00014 0.00085 0.00150 0.00237 2.07835 + A4 2.09259 0.00035 0.00058 0.00016 0.00072 2.09331 + A5 2.09496 -0.00010 -0.00043 0.00105 0.00062 2.09558 + A6 2.09532 -0.00024 -0.00013 -0.00125 -0.00137 2.09395 + A7 2.10619 0.00129 0.00073 0.00418 0.00489 2.11109 + A8 2.12243 -0.00195 -0.00246 0.00103 -0.00159 2.12084 + A9 2.05413 0.00071 0.00168 -0.00440 -0.00288 2.05126 + A10 2.05688 -0.00233 -0.00114 -0.00630 -0.00774 2.04915 + A11 2.11973 -0.00706 -0.00202 -0.00338 -0.00593 2.11381 + A12 2.10294 0.00953 0.00327 0.01394 0.01672 2.11965 + A13 2.14565 -0.00094 0.00045 0.00017 0.00073 2.14638 + A14 2.00717 0.00883 0.00723 0.01144 0.01864 2.02581 + A15 2.13018 -0.00793 -0.00787 -0.01134 -0.01924 2.11093 + A16 2.05785 0.00190 0.00037 0.00595 0.00628 2.06414 + A17 2.09184 -0.00009 0.00139 -0.00308 -0.00168 2.09016 + A18 2.13328 -0.00182 -0.00173 -0.00288 -0.00459 2.12868 + A19 1.59115 0.00120 0.00040 0.11898 0.11897 1.71011 + A20 1.73064 0.01846 -0.00845 0.09766 0.09042 1.82106 + A21 2.00165 -0.00453 0.04114 -0.07224 -0.03916 1.96249 + A22 1.98681 0.00525 0.00039 0.01809 0.01828 2.00509 + A23 2.08814 -0.00477 -0.00535 -0.00235 -0.00790 2.08024 + A24 2.20752 -0.00029 0.00478 -0.01424 -0.00966 2.19785 + A25 2.13469 0.01037 0.00861 -0.02285 -0.01421 2.12048 + A26 2.02831 -0.00631 -0.00856 0.01081 0.00227 2.03058 + A27 2.12005 -0.00405 -0.00025 0.01223 0.01201 2.13206 + A28 2.09604 -0.00007 -0.00036 0.00792 0.00751 2.10354 + A29 2.11972 0.00502 0.00127 -0.00032 0.00090 2.12062 + A30 2.06652 -0.00494 -0.00104 -0.00669 -0.00779 2.05873 + A31 2.12359 -0.00199 -0.00022 -0.00857 -0.00880 2.11479 + A32 2.07746 0.00217 0.00027 0.00796 0.00822 2.08568 + A33 2.08200 -0.00019 -0.00010 0.00078 0.00068 2.08267 + A34 2.09880 0.00002 0.00002 -0.00065 -0.00063 2.09817 + A35 2.09246 -0.00015 -0.00017 -0.00090 -0.00108 2.09138 + A36 2.09190 0.00013 0.00015 0.00155 0.00170 2.09360 + A37 2.09987 0.00009 0.00008 -0.00060 -0.00052 2.09935 + A38 2.08543 0.00054 0.00019 0.00279 0.00297 2.08840 + A39 2.09771 -0.00063 -0.00027 -0.00212 -0.00239 2.09532 + A40 2.09804 0.00010 0.00002 0.00004 0.00007 2.09810 + A41 2.08871 -0.00007 0.00005 -0.00059 -0.00055 2.08816 + A42 2.09643 -0.00003 -0.00007 0.00055 0.00048 2.09692 + A43 2.09628 -0.00002 -0.00004 0.00040 0.00036 2.09664 + A44 2.08939 -0.00004 0.00001 -0.00039 -0.00038 2.08900 + A45 2.09749 0.00006 0.00002 0.00002 0.00004 2.09752 + A46 2.09126 -0.00001 0.00001 0.00002 0.00003 2.09129 + A47 2.09511 0.00006 0.00004 0.00014 0.00018 2.09529 + A48 2.09680 -0.00005 -0.00005 -0.00016 -0.00021 2.09659 + A49 2.09047 -0.00018 0.00020 -0.00151 -0.00130 2.08917 + A50 2.10392 -0.00051 -0.00067 -0.00226 -0.00294 2.10098 + A51 2.08879 0.00069 0.00047 0.00377 0.00423 2.09302 + A52 2.08921 0.00064 -0.00016 0.00287 0.00270 2.09191 + A53 2.08996 -0.00086 -0.00220 0.00922 0.00699 2.09695 + A54 2.10276 0.00024 0.00211 -0.01115 -0.00908 2.09368 + A55 2.09363 -0.00044 -0.00012 -0.00103 -0.00115 2.09247 + A56 2.09656 0.00021 0.00084 -0.00422 -0.00343 2.09313 + A57 2.09300 0.00024 -0.00073 0.00529 0.00451 2.09751 + A58 2.11472 -0.00013 0.00034 -0.00167 -0.00134 2.11338 + A59 2.08157 -0.00001 -0.00035 0.00038 -0.00000 2.08157 + A60 2.08676 0.00014 0.00001 0.00147 0.00145 2.08822 + A61 2.06124 0.00039 -0.00022 0.00255 0.00232 2.06356 + A62 2.10874 -0.00078 -0.00032 -0.00382 -0.00414 2.10460 + A63 2.11319 0.00039 0.00055 0.00122 0.00177 2.11496 + A64 2.11681 -0.00028 -0.00001 -0.00121 -0.00122 2.11558 + A65 2.07909 0.00023 -0.00012 0.00271 0.00258 2.08167 + A66 2.08727 0.00005 0.00013 -0.00156 -0.00144 2.08583 + A67 1.79927 -0.00892 0.00028 -0.02193 -0.02166 1.77761 + A68 1.92948 0.00001 0.00145 -0.00407 -0.00262 1.92686 + A69 1.94178 0.00001 -0.00020 0.00388 0.00369 1.94546 + A70 1.93751 0.00025 -0.00066 0.00173 0.00106 1.93858 + A71 1.88122 0.00003 0.00084 -0.00064 0.00020 1.88142 + A72 1.87696 -0.00026 -0.00003 -0.00310 -0.00313 1.87383 + A73 1.89467 -0.00006 -0.00141 0.00199 0.00058 1.89525 + A74 1.18790 0.06279 0.03537 -0.08210 -0.04672 1.14118 + A75 2.15243 0.00081 -0.00114 -0.00654 -0.00754 2.14489 + A76 2.10657 -0.00084 0.00033 0.00719 0.00765 2.11423 + A77 2.02406 -0.00008 0.00048 -0.00055 -0.00018 2.02388 + A78 2.12322 -0.00012 -0.00037 0.00248 0.00197 2.12519 + A79 2.07962 0.00028 -0.00015 -0.00016 -0.00027 2.07935 + A80 2.08034 -0.00016 0.00044 -0.00234 -0.00186 2.07848 + A81 2.13212 -0.00043 -0.00039 -0.00332 -0.00378 2.12834 + A82 2.07670 -0.00035 -0.00019 -0.00118 -0.00131 2.07539 + A83 2.07397 0.00070 0.00039 0.00463 0.00508 2.07905 + A84 2.12839 -0.00026 -0.00029 -0.00187 -0.00216 2.12623 + A85 2.07397 -0.00000 0.00015 0.00141 0.00156 2.07553 + A86 2.08068 0.00023 0.00009 0.00050 0.00059 2.08127 + A87 2.11902 0.00049 -0.00006 0.00256 0.00248 2.12150 + A88 2.07911 -0.00009 0.00014 -0.00103 -0.00094 2.07817 + A89 2.08502 -0.00041 -0.00008 -0.00165 -0.00177 2.08325 + A90 2.03873 0.00031 0.00032 -0.00016 -0.00002 2.03872 + A91 2.12670 0.00151 -0.00064 0.00536 0.00444 2.13115 + A92 2.11730 -0.00177 0.00028 -0.00401 -0.00401 2.11329 + A93 1.94153 -0.00059 -0.00056 -0.00322 -0.00379 1.93774 + A94 1.94375 0.00141 0.00068 0.01054 0.01122 1.95497 + A95 1.94193 -0.00013 -0.00003 -0.00398 -0.00402 1.93791 + A96 1.87216 -0.00049 -0.00017 -0.00191 -0.00208 1.87009 + A97 1.88661 -0.00006 0.00006 -0.00267 -0.00264 1.88398 + A98 1.87467 -0.00017 0.00001 0.00112 0.00113 1.87580 + D1 0.03605 -0.00079 -0.00101 -0.00406 -0.00505 0.03100 + D2 -3.13292 -0.00028 0.00007 -0.00588 -0.00588 -3.13880 + D3 -3.11544 -0.00018 -0.00233 0.00807 0.00577 -3.10967 + D4 -0.00122 0.00033 -0.00125 0.00624 0.00493 0.00371 + D5 -0.00222 0.00063 -0.00309 0.01881 0.01575 0.01353 + D6 3.11747 0.00028 -0.00184 0.01814 0.01626 3.13373 + D7 -3.13406 0.00003 -0.00178 0.00686 0.00510 -3.12897 + D8 -0.01437 -0.00032 -0.00053 0.00619 0.00560 -0.00877 + D9 -0.01444 -0.00037 0.00380 -0.02225 -0.01856 -0.03300 + D10 3.09497 0.00149 0.00234 0.00825 0.01042 3.10539 + D11 -3.12865 -0.00089 0.00273 -0.02046 -0.01776 3.13677 + D12 -0.01924 0.00097 0.00127 0.01004 0.01122 -0.00802 + D13 -0.03969 0.00174 -0.00233 0.03233 0.03004 -0.00965 + D14 3.01084 0.00402 -0.00086 0.08645 0.08514 3.09597 + D15 3.13286 0.00000 -0.00084 0.00290 0.00216 3.13502 + D16 -0.09980 0.00228 0.00062 0.05702 0.05726 -0.04254 + D17 0.07610 -0.00206 -0.00199 -0.01740 -0.01935 0.05675 + D18 -3.04500 0.00033 0.00494 -0.03260 -0.02778 -3.07278 + D19 -2.97533 -0.00341 -0.00317 -0.07004 -0.07341 -3.04874 + D20 0.18675 -0.00102 0.00376 -0.08524 -0.08183 0.10491 + D21 -2.89175 -0.00598 0.01940 -0.19464 -0.17538 -3.06712 + D22 0.21176 -0.00100 0.01561 -0.15490 -0.13943 0.07233 + D23 0.15640 -0.00429 0.02068 -0.14018 -0.11936 0.03704 + D24 -3.02328 0.00069 0.01689 -0.10045 -0.08342 -3.10670 + D25 -0.05532 0.00079 0.00463 -0.00825 -0.00363 -0.05895 + D26 3.10873 0.00113 0.00332 -0.00757 -0.00419 3.10454 + D27 3.06436 -0.00157 -0.00240 0.00827 0.00565 3.07001 + D28 -0.05478 -0.00123 -0.00371 0.00896 0.00509 -0.04969 + D29 2.77664 -0.00062 -0.07110 0.12922 0.05375 2.83038 + D30 -1.49523 -0.00318 -0.03012 0.08767 0.06185 -1.43337 + D31 -0.34466 0.00166 -0.06446 0.11402 0.04526 -0.29941 + D32 1.66666 -0.00091 -0.02348 0.07247 0.05337 1.72002 + D33 -1.31675 0.00988 0.02305 -0.01932 0.00240 -1.31434 + D34 1.80741 0.01061 0.01561 -0.00670 0.00752 1.81493 + D35 -3.07317 -0.01060 0.02761 -0.17568 -0.14667 3.06334 + D36 0.05098 -0.00988 0.02017 -0.16306 -0.14156 -0.09057 + D37 -0.17275 -0.00836 0.00873 0.03369 0.04357 -0.12918 + D38 1.49499 0.00085 0.01284 0.19863 0.21033 1.70532 + D39 2.98828 0.00224 -0.01279 0.05710 0.04430 3.03258 + D40 -0.19980 0.00229 -0.01595 0.08024 0.06436 -0.13544 + D41 -0.13497 0.00149 -0.00479 0.04386 0.03900 -0.09597 + D42 2.96013 0.00154 -0.00795 0.06701 0.05906 3.01920 + D43 2.31874 0.00055 0.00666 0.00243 0.00907 2.32781 + D44 -0.84095 0.00066 0.00363 0.01368 0.01729 -0.82366 + D45 -0.77777 0.00025 0.00965 -0.02017 -0.01050 -0.78827 + D46 2.34573 0.00036 0.00662 -0.00891 -0.00228 2.34345 + D47 2.45453 0.00165 -0.00924 -0.02068 -0.02987 2.42466 + D48 -0.73278 0.00182 -0.01233 0.00246 -0.00992 -0.74271 + D49 -3.14151 0.00012 -0.00291 0.01249 0.00954 -3.13196 + D50 -0.00822 0.00012 -0.00253 0.01098 0.00842 0.00020 + D51 0.01823 -0.00001 0.00012 0.00113 0.00126 0.01949 + D52 -3.13167 -0.00001 0.00051 -0.00038 0.00014 -3.13154 + D53 -3.13623 -0.00010 0.00240 -0.01149 -0.00912 3.13783 + D54 -0.01445 0.00009 0.00232 -0.00767 -0.00537 -0.01982 + D55 -0.01229 -0.00001 -0.00055 -0.00061 -0.00116 -0.01345 + D56 3.10949 0.00017 -0.00064 0.00322 0.00260 3.11208 + D57 -0.01394 0.00001 0.00003 -0.00017 -0.00014 -0.01408 + D58 3.13062 -0.00000 0.00055 -0.00127 -0.00072 3.12990 + D59 3.13596 0.00002 -0.00035 0.00135 0.00099 3.13695 + D60 -0.00267 0.00000 0.00017 0.00025 0.00041 -0.00226 + D61 0.00204 0.00003 0.00084 -0.00089 -0.00006 0.00198 + D62 3.13448 0.00007 0.00004 0.00170 0.00174 3.13622 + D63 -3.11960 -0.00017 0.00091 -0.00479 -0.00389 -3.12349 + D64 0.01284 -0.00013 0.00012 -0.00220 -0.00209 0.01075 + D65 0.00352 -0.00000 0.00024 -0.00132 -0.00107 0.00246 + D66 -3.13158 -0.00004 0.00005 -0.00133 -0.00127 -3.13286 + D67 -3.14104 0.00002 -0.00028 -0.00021 -0.00049 -3.14153 + D68 0.00704 -0.00002 -0.00047 -0.00022 -0.00070 0.00634 + D69 0.00242 -0.00002 -0.00068 0.00185 0.00118 0.00360 + D70 3.13752 0.00001 -0.00048 0.00186 0.00138 3.13891 + D71 -3.12998 -0.00006 0.00012 -0.00075 -0.00063 -3.13061 + D72 0.00512 -0.00003 0.00032 -0.00074 -0.00042 0.00470 + D73 -0.00138 -0.00006 -0.00138 0.00246 0.00107 -0.00030 + D74 3.08643 0.00040 -0.00606 0.02210 0.01608 3.10251 + D75 3.13856 -0.00014 -0.00169 -0.00164 -0.00334 3.13522 + D76 -0.05682 0.00032 -0.00637 0.01800 0.01167 -0.04515 + D77 0.01663 0.00005 -0.00107 0.00308 0.00202 0.01865 + D78 -3.13246 -0.00008 -0.00091 -0.00516 -0.00608 -3.13854 + D79 -3.12332 0.00013 -0.00076 0.00715 0.00642 -3.11690 + D80 0.01078 0.00001 -0.00060 -0.00109 -0.00168 0.00909 + D81 -0.01883 0.00011 0.00219 -0.00145 0.00075 -0.01808 + D82 3.12028 0.00016 0.00067 0.01559 0.01623 3.13650 + D83 -3.10623 -0.00032 0.00709 -0.02188 -0.01474 -3.12097 + D84 0.03287 -0.00027 0.00556 -0.00483 0.00074 0.03362 + D85 2.10678 -0.00023 0.03593 -0.13138 -0.09544 2.01134 + D86 -1.08903 0.00024 0.03111 -0.11114 -0.08005 -1.16907 + D87 0.02441 -0.00015 -0.00058 -0.00519 -0.00575 0.01866 + D88 -3.13474 0.00001 -0.00106 0.00654 0.00548 -3.12926 + D89 -3.11470 -0.00021 0.00093 -0.02219 -0.02126 -3.13596 + D90 0.00934 -0.00005 0.00045 -0.01046 -0.01003 -0.00069 + D91 -0.00933 0.00013 -0.00180 0.01045 0.00863 -0.00070 + D92 3.13914 0.00030 -0.00509 0.01891 0.01380 -3.13024 + D93 -3.13331 -0.00003 -0.00132 -0.00130 -0.00262 -3.13593 + D94 0.01516 0.00014 -0.00461 0.00716 0.00255 0.01771 + D95 -0.01126 -0.00008 0.00263 -0.00942 -0.00679 -0.01805 + D96 3.13786 0.00004 0.00247 -0.00116 0.00132 3.13918 + D97 3.12344 -0.00026 0.00593 -0.01793 -0.01201 3.11142 + D98 -0.01062 -0.00013 0.00577 -0.00967 -0.00391 -0.01453 + D99 1.36585 -0.00016 0.00253 -0.00662 -0.00409 1.36177 + D100 -2.82771 -0.00011 0.00442 -0.00758 -0.00316 -2.83087 + D101 -0.71567 -0.00000 0.00205 -0.00121 0.00084 -0.71483 + D102 -1.76866 0.00001 -0.00086 0.00210 0.00124 -1.76742 + D103 0.32097 0.00006 0.00103 0.00114 0.00216 0.32313 + D104 2.43301 0.00017 -0.00134 0.00750 0.00616 2.43917 + D105 1.48209 0.00515 0.01184 -0.08001 -0.06816 1.41392 + D106 -1.67718 -0.00307 0.00063 -0.07282 -0.07220 -1.74938 + D107 3.09847 -0.00966 -0.01571 -0.02217 -0.03792 3.06055 + D108 -0.03995 -0.00638 -0.00948 -0.01184 -0.02132 -0.06128 + D109 -0.02622 -0.00180 -0.00499 -0.02912 -0.03416 -0.06037 + D110 3.11855 0.00148 0.00124 -0.01880 -0.01756 3.10099 + D111 -3.08865 0.00907 0.01687 0.01111 0.02794 -3.06071 + D112 0.02230 0.00627 0.01120 0.01625 0.02743 0.04973 + D113 0.03651 0.00144 0.00641 0.01773 0.02409 0.06061 + D114 -3.13572 -0.00136 0.00073 0.02287 0.02358 -3.11214 + D115 -0.00792 0.00014 0.00021 0.01646 0.01666 0.00874 + D116 -3.13093 0.00211 0.00287 0.01440 0.01729 -3.11364 + D117 3.13050 -0.00314 -0.00604 0.00613 0.00007 3.13058 + D118 0.00749 -0.00117 -0.00337 0.00407 0.00071 0.00819 + D119 -0.01290 0.00057 -0.00304 0.00690 0.00385 -0.00905 + D120 3.12040 -0.00191 -0.00300 -0.00960 -0.01259 3.10780 + D121 -3.12390 0.00339 0.00264 0.00186 0.00447 -3.11943 + D122 0.00939 0.00092 0.00268 -0.01464 -0.01197 -0.00257 + D123 0.03212 0.00189 0.00335 0.00889 0.01223 0.04434 + D124 -3.14116 0.00342 0.00211 0.05074 0.05293 -3.08823 + D125 -3.12812 -0.00009 0.00068 0.01096 0.01160 -3.11652 + D126 -0.01821 0.00145 -0.00056 0.05281 0.05231 0.03410 + D127 -0.02185 -0.00223 -0.00195 -0.02028 -0.02225 -0.04410 + D128 -3.13194 -0.00382 -0.00070 -0.06207 -0.06268 3.08857 + D129 3.12807 0.00025 -0.00199 -0.00372 -0.00577 3.12230 + D130 0.01798 -0.00134 -0.00074 -0.04551 -0.04620 -0.02821 + D131 2.45971 -0.00151 0.00192 -0.07002 -0.06809 2.39162 + D132 -1.73593 -0.00157 0.00179 -0.06755 -0.06576 -1.80169 + D133 0.35506 -0.00093 0.00224 -0.06172 -0.05949 0.29558 + D134 -0.71498 0.00014 0.00062 -0.02622 -0.02559 -0.74057 + D135 1.37256 0.00007 0.00049 -0.02375 -0.02326 1.34931 + D136 -2.81963 0.00071 0.00094 -0.01792 -0.01698 -2.83661 + Item Value Threshold Converged? + Maximum Force 0.062793 0.000450 NO + RMS Force 0.004560 0.000300 NO + Maximum Displacement 1.116950 0.001800 NO + RMS Displacement 0.288837 0.001200 NO + Predicted change in Energy=-5.129679D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.453639 -2.262532 1.676274 + 2 6 0 1.078150 -3.343825 1.070630 + 3 6 0 1.755391 -3.170120 -0.130370 + 4 6 0 1.786578 -1.928862 -0.762561 + 5 6 0 1.107358 -0.883701 -0.152078 + 6 6 0 0.469943 -1.011225 1.069286 + 7 1 0 -0.052490 -2.380072 2.628096 + 8 1 0 1.060428 -4.317663 1.546469 + 9 1 0 2.279664 -3.988781 -0.608376 + 10 1 0 -0.026240 -0.176472 1.546336 + 11 53 0 1.073174 0.952555 -1.214101 + 12 6 0 2.580324 -1.718940 -2.054321 + 13 8 0 2.596916 -0.525336 -2.482420 + 14 8 0 3.137021 -2.683637 -2.580969 + 15 6 0 -0.538696 1.851530 -0.192993 + 16 6 0 -1.805560 1.478313 -0.418411 + 17 6 0 -2.910999 2.024938 0.407943 + 18 6 0 -4.085180 2.505274 -0.180366 + 19 6 0 -2.782743 2.050013 1.798028 + 20 6 0 -5.101545 3.022630 0.610403 + 21 1 0 -4.197187 2.480975 -1.258533 + 22 6 0 -3.806292 2.562553 2.587561 + 23 1 0 -1.886060 1.653617 2.261357 + 24 6 0 -4.965660 3.051391 1.996254 + 25 1 0 -6.003671 3.402631 0.143638 + 26 1 0 -3.698610 2.572759 3.666632 + 27 1 0 -5.764928 3.448815 2.612188 + 28 6 0 -4.763984 -0.689780 -1.410386 + 29 6 0 -3.450864 -0.691398 -0.952429 + 30 6 0 -3.080356 -1.539846 0.090136 + 31 6 0 -4.026942 -2.363001 0.680691 + 32 6 0 -5.352178 -2.375975 0.233889 + 33 6 0 -5.699895 -1.536692 -0.823915 + 34 1 0 -5.062730 -0.029081 -2.216795 + 35 1 0 -2.055903 -1.545453 0.444873 + 36 1 0 -3.729836 -3.011299 1.499492 + 37 1 0 -6.722238 -1.531784 -1.188753 + 38 16 0 -2.225199 0.347788 -1.736412 + 39 1 0 -0.283343 2.618373 0.527428 + 40 6 0 -6.372946 -3.262597 0.892185 + 41 1 0 -6.707644 -2.822693 1.838092 + 42 1 0 -7.251208 -3.399393 0.258621 + 43 1 0 -5.951666 -4.244530 1.120285 + 44 16 0 4.877337 2.812195 -0.267751 + 45 6 0 4.529908 1.343203 0.645904 + 46 6 0 4.735509 0.055906 0.126227 + 47 6 0 4.046293 1.404766 1.969936 + 48 6 0 4.543626 -1.087004 0.900245 + 49 1 0 5.070230 -0.052224 -0.900227 + 50 6 0 3.856983 0.263331 2.736379 + 51 1 0 3.843798 2.376483 2.410199 + 52 6 0 4.127496 -1.013806 2.228517 + 53 1 0 4.741712 -2.060604 0.458457 + 54 1 0 3.512048 0.367090 3.762667 + 55 6 0 3.982913 -2.241252 3.091613 + 56 1 0 4.389308 -2.067374 4.092683 + 57 1 0 2.937640 -2.534461 3.214738 + 58 1 0 4.513342 -3.091972 2.655894 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1505845 0.0635966 0.0577279 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5017.3368445580 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5017.2828254706 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5017.2733541874 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.07D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.89D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999816 -0.005225 -0.005582 -0.017579 Ang= -2.20 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 73003467. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 4916. + Iteration 1 A*A^-1 deviation from orthogonality is 1.12D-14 for 4331 2377. + Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2377. + Iteration 1 A^-1*A deviation from orthogonality is 1.10D-14 for 3895 2377. + Error on total polarization charges = 0.06730 + SCF Done: E(RwB97XD) = -8986.05366653 A.U. after 19 cycles + NFock= 19 Conv=0.65D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.94 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000103015 0.002154905 0.000067144 + 2 6 0.002169496 -0.002580989 -0.000421909 + 3 6 -0.000159548 0.000135584 -0.000651046 + 4 6 0.000239991 -0.001652144 -0.002943396 + 5 6 -0.001001126 -0.000199964 0.000517569 + 6 6 -0.001928616 0.000355017 0.000620427 + 7 1 0.000155831 -0.000244144 0.000008783 + 8 1 -0.000064799 -0.000105718 -0.000006287 + 9 1 -0.000011546 -0.000237100 0.001094697 + 10 1 -0.000496213 0.000690008 -0.001549039 + 11 53 0.004757737 -0.000541772 -0.011716874 + 12 6 0.000333387 -0.002040044 -0.000057075 + 13 8 -0.001332296 0.003278380 0.002102895 + 14 8 -0.000247446 -0.000374626 0.004396542 + 15 6 -0.001844154 -0.001999936 0.007984170 + 16 6 -0.000614698 0.001365978 0.001188194 + 17 6 -0.000580339 -0.000144319 -0.001097397 + 18 6 0.000466877 0.000176647 0.000213920 + 19 6 0.000064780 0.000221303 -0.000023218 + 20 6 0.000032150 -0.000060740 -0.000071699 + 21 1 0.000017022 0.000050500 -0.000033369 + 22 6 -0.000046797 0.000047929 0.000029008 + 23 1 0.000166982 -0.000137674 0.000062594 + 24 6 0.000036888 -0.000180966 -0.000032848 + 25 1 0.000041649 0.000047140 0.000047419 + 26 1 0.000010486 -0.000089616 0.000001985 + 27 1 0.000009860 0.000009706 0.000027831 + 28 6 -0.000267956 -0.000155725 0.000059882 + 29 6 0.000147282 0.000904949 -0.000252538 + 30 6 0.000117534 0.001090824 -0.000473586 + 31 6 -0.000273330 0.000365871 0.000134501 + 32 6 0.000244996 -0.000741285 0.000010987 + 33 6 -0.000047543 0.000546338 -0.000299446 + 34 1 0.000227640 -0.000197618 0.000073987 + 35 1 -0.000341972 -0.000582914 0.000313090 + 36 1 -0.000155902 -0.000160193 0.000022534 + 37 1 0.000061909 -0.000128638 -0.000098141 + 38 16 -0.002011407 0.000217239 0.000519007 + 39 1 0.000667115 -0.000224910 0.000098014 + 40 6 0.000370469 0.000776894 0.000168086 + 41 1 -0.000036504 -0.000291218 -0.000043479 + 42 1 -0.000144863 -0.000109136 -0.000206855 + 43 1 -0.000019770 -0.000130498 0.000196702 + 44 16 0.000188499 -0.000670550 -0.001816744 + 45 6 -0.000775765 0.003500954 0.001738788 + 46 6 0.001108975 -0.001001263 0.000828764 + 47 6 0.000269694 -0.000763571 -0.000809523 + 48 6 0.001820288 -0.000263966 0.000060726 + 49 1 -0.000065782 0.000157768 0.000233879 + 50 6 -0.000019363 -0.001942391 0.001684936 + 51 1 0.000110462 0.000025365 -0.000126203 + 52 6 -0.000392987 0.002320980 -0.000915193 + 53 1 0.000070755 0.000150235 -0.000182216 + 54 1 -0.000054062 -0.000071528 0.000084297 + 55 6 0.000690976 -0.000667495 -0.000800460 + 56 1 0.000132382 -0.000226163 -0.000077765 + 57 1 -0.001630839 0.000461314 0.000043011 + 58 1 -0.000269506 -0.000133012 0.000071939 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011716874 RMS 0.001460713 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.014748692 RMS 0.002067435 + Search for a local minimum. + Step number 25 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 24 25 + DE= -1.51D-03 DEPred=-5.13D-03 R= 2.94D-01 + Trust test= 2.94D-01 RLast= 5.68D-01 DXMaxT set to 2.35D+00 + ITU= 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 + ITU= 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00006 0.00003 0.00024 0.00316 0.00427 + Eigenvalues --- 0.00639 0.00875 0.01103 0.01315 0.01481 + Eigenvalues --- 0.01553 0.01630 0.01656 0.01704 0.01746 + Eigenvalues --- 0.01769 0.01780 0.01800 0.01823 0.01844 + Eigenvalues --- 0.01944 0.02026 0.02058 0.02093 0.02108 + Eigenvalues --- 0.02233 0.02236 0.02328 0.02362 0.02388 + Eigenvalues --- 0.02399 0.02428 0.02473 0.02546 0.02559 + Eigenvalues --- 0.02584 0.02612 0.02671 0.02692 0.02734 + Eigenvalues --- 0.02808 0.02869 0.02895 0.02908 0.02933 + Eigenvalues --- 0.02977 0.03275 0.04156 0.04916 0.05514 + Eigenvalues --- 0.05609 0.05731 0.05766 0.05920 0.06954 + Eigenvalues --- 0.09587 0.09755 0.10305 0.10745 0.11084 + Eigenvalues --- 0.11137 0.11287 0.11356 0.11371 0.11496 + Eigenvalues --- 0.11772 0.11782 0.11888 0.12001 0.12085 + Eigenvalues --- 0.12130 0.12183 0.12206 0.12274 0.12450 + Eigenvalues --- 0.12555 0.12590 0.12654 0.13939 0.14248 + Eigenvalues --- 0.14341 0.14446 0.14530 0.14739 0.16532 + Eigenvalues --- 0.16867 0.17104 0.17399 0.17698 0.17920 + Eigenvalues --- 0.17999 0.18215 0.18977 0.19222 0.19249 + Eigenvalues --- 0.19405 0.19424 0.19456 0.19524 0.19589 + Eigenvalues --- 0.19948 0.20170 0.21122 0.21801 0.22834 + Eigenvalues --- 0.23230 0.24257 0.25716 0.26746 0.27302 + Eigenvalues --- 0.28654 0.28826 0.29862 0.32344 0.32390 + Eigenvalues --- 0.32886 0.33344 0.33629 0.33956 0.34175 + Eigenvalues --- 0.34298 0.34601 0.34752 0.35172 0.35425 + Eigenvalues --- 0.35713 0.35765 0.35812 0.35988 0.36016 + Eigenvalues --- 0.36030 0.36087 0.36121 0.36148 0.36252 + Eigenvalues --- 0.36259 0.36280 0.36345 0.36399 0.36519 + Eigenvalues --- 0.36629 0.37633 0.38590 0.41212 0.41497 + Eigenvalues --- 0.42032 0.42247 0.42365 0.42591 0.42932 + Eigenvalues --- 0.45559 0.46434 0.47018 0.47612 0.47668 + Eigenvalues --- 0.47811 0.47873 0.48040 0.49271 0.50490 + Eigenvalues --- 0.51126 0.51496 0.51726 0.55086 0.59147 + Eigenvalues --- 0.66640 0.79524 1.83019 + RFO step: Lambda=-8.77816530D-03 EMin=-5.96627750D-05 + Quartic linear search produced a step of -0.40434. + Iteration 1 RMS(Cart)= 0.25914155 RMS(Int)= 0.01189239 + Iteration 2 RMS(Cart)= 0.10772060 RMS(Int)= 0.00182357 + Iteration 3 RMS(Cart)= 0.00188773 RMS(Int)= 0.00174822 + Iteration 4 RMS(Cart)= 0.00001713 RMS(Int)= 0.00174822 + Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00174822 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62258 0.00138 0.00082 0.00893 0.00977 2.63235 + R2 2.62833 0.00003 0.00285 -0.01694 -0.01408 2.61425 + R3 2.04924 -0.00020 0.00002 -0.00086 -0.00084 2.04840 + R4 2.62613 -0.00177 0.00139 -0.01559 -0.01419 2.61194 + R5 2.04850 0.00003 0.00022 -0.00059 -0.00037 2.04813 + R6 2.63301 0.00023 -0.00272 0.01751 0.01478 2.64779 + R7 2.04716 0.00046 0.00074 -0.00194 -0.00120 2.04596 + R8 2.62284 0.00295 0.00072 -0.00465 -0.00396 2.61888 + R9 2.89242 -0.00552 -0.00403 -0.00376 -0.00779 2.88463 + R10 2.61459 0.00106 -0.00011 0.01019 0.01007 2.62466 + R11 4.00911 0.00320 0.00967 0.00456 0.01423 4.02334 + R12 2.04456 0.00113 0.00124 -0.00245 -0.00121 2.04335 + R13 3.98591 0.00309 0.00983 0.00155 0.01138 3.99729 + R14 8.19921 0.00133 -0.05802 -0.08648 -0.14450 8.05471 + R15 2.39648 -0.00069 0.00506 -0.01179 -0.00674 2.38974 + R16 2.32821 0.00138 -0.00112 0.00526 0.00414 2.33235 + R17 2.53184 0.00238 -0.00021 -0.00376 -0.00397 2.52787 + R18 2.04602 0.00010 0.00045 -0.00006 0.00038 2.04641 + R19 2.80524 -0.00030 -0.00036 0.00271 0.00235 2.80759 + R20 3.37585 -0.00017 -0.00090 -0.00264 -0.00354 3.37232 + R21 2.64260 -0.00050 -0.00035 -0.00232 -0.00267 2.63993 + R22 2.63846 0.00007 0.00024 -0.00090 -0.00066 2.63780 + R23 2.62255 -0.00007 -0.00001 0.00000 -0.00000 2.62255 + R24 2.04892 -0.00002 -0.00018 0.00142 0.00125 2.05017 + R25 2.62782 -0.00015 -0.00001 -0.00025 -0.00026 2.62756 + R26 2.04915 0.00019 0.00027 -0.00048 -0.00022 2.04893 + R27 2.63200 -0.00004 -0.00004 -0.00038 -0.00042 2.63158 + R28 2.04937 -0.00005 -0.00001 -0.00022 -0.00023 2.04914 + R29 2.62715 -0.00008 0.00010 -0.00029 -0.00019 2.62696 + R30 2.04937 -0.00006 0.00008 -0.00056 -0.00048 2.04889 + R31 2.04942 0.00001 0.00006 -0.00032 -0.00026 2.04916 + R32 2.62802 -0.00008 0.00118 -0.00480 -0.00362 2.62440 + R33 2.63014 -0.00042 -0.00076 0.00193 0.00117 2.63131 + R34 2.04935 -0.00014 0.00024 -0.00150 -0.00126 2.04808 + R35 2.63485 -0.00002 -0.00116 0.00468 0.00353 2.63838 + R36 3.37875 -0.00018 0.00035 -0.00510 -0.00475 3.37400 + R37 2.62009 0.00031 0.00084 -0.00230 -0.00146 2.61864 + R38 2.04874 -0.00029 -0.00039 0.00244 0.00205 2.05079 + R39 2.64295 -0.00027 -0.00067 0.00151 0.00085 2.64380 + R40 2.05190 -0.00005 0.00007 -0.00037 -0.00030 2.05159 + R41 2.63497 0.00002 0.00022 -0.00083 -0.00061 2.63435 + R42 2.84177 -0.00001 0.00045 -0.00161 -0.00116 2.84062 + R43 2.05130 -0.00004 0.00009 -0.00058 -0.00049 2.05081 + R44 2.07033 -0.00030 0.00034 -0.00499 -0.00465 2.06568 + R45 2.06271 0.00022 -0.00028 0.00336 0.00308 2.06579 + R46 2.06465 0.00022 -0.00023 0.00286 0.00262 2.06727 + R47 3.33439 0.00140 0.00420 0.00388 0.00808 3.34248 + R48 2.65200 0.00071 -0.00214 0.01880 0.01670 2.66870 + R49 2.66628 -0.00075 0.00085 -0.01462 -0.01374 2.65254 + R50 2.63355 -0.00107 0.00189 -0.01187 -0.00999 2.62357 + R51 2.05045 -0.00028 -0.00015 -0.00091 -0.00106 2.04939 + R52 2.62267 0.00107 -0.00071 0.01223 0.01153 2.63420 + R53 2.05196 0.00008 -0.00037 0.00158 0.00121 2.05317 + R54 2.63400 -0.00042 -0.00007 0.00599 0.00588 2.63989 + R55 2.05478 -0.00021 -0.00042 0.00185 0.00142 2.05620 + R56 2.64709 -0.00185 -0.00011 -0.01467 -0.01480 2.63229 + R57 2.05539 0.00000 -0.00023 0.00058 0.00035 2.05574 + R58 2.84870 -0.00061 -0.00138 0.00099 -0.00040 2.84830 + R59 2.06796 -0.00011 -0.00028 0.00022 -0.00006 2.06790 + R60 2.06467 0.00160 0.00061 0.00310 0.00371 2.06839 + R61 2.06571 0.00006 -0.00001 0.00036 0.00035 2.06607 + A1 2.10045 -0.00041 0.00176 -0.01209 -0.01040 2.09005 + A2 2.10438 -0.00000 -0.00082 0.00350 0.00272 2.10710 + A3 2.07835 0.00041 -0.00096 0.00858 0.00766 2.08601 + A4 2.09331 0.00014 -0.00029 0.00285 0.00246 2.09577 + A5 2.09558 0.00002 -0.00025 -0.00047 -0.00071 2.09487 + A6 2.09395 -0.00015 0.00055 -0.00208 -0.00152 2.09244 + A7 2.11109 0.00089 -0.00198 0.01382 0.01179 2.12288 + A8 2.12084 -0.00149 0.00064 -0.01336 -0.01262 2.10822 + A9 2.05126 0.00059 0.00116 -0.00042 0.00084 2.05209 + A10 2.04915 -0.00002 0.00313 -0.01916 -0.01600 2.03315 + A11 2.11381 -0.00527 0.00240 -0.02079 -0.01812 2.09568 + A12 2.11965 0.00527 -0.00676 0.04065 0.03412 2.15377 + A13 2.14638 -0.00163 -0.00030 0.00375 0.00326 2.14964 + A14 2.02581 0.01101 -0.00754 0.07604 0.06850 2.09430 + A15 2.11093 -0.00937 0.00778 -0.07996 -0.07213 2.03880 + A16 2.06414 0.00106 -0.00254 0.01298 0.01030 2.07443 + A17 2.09016 0.00080 0.00068 0.00858 0.00927 2.09943 + A18 2.12868 -0.00185 0.00186 -0.02124 -0.01937 2.10931 + A19 1.71011 -0.01475 -0.04810 -0.12303 -0.17670 1.53342 + A20 1.82106 0.00479 -0.03656 -0.12773 -0.16964 1.65142 + A21 1.96249 -0.00154 0.01583 -0.01311 -0.01747 1.94502 + A22 2.00509 -0.00325 -0.00739 0.01166 0.00423 2.00932 + A23 2.08024 -0.00323 0.00320 -0.02590 -0.02274 2.05750 + A24 2.19785 0.00648 0.00391 0.01432 0.01819 2.21604 + A25 2.12048 0.01341 0.00575 0.05135 0.05704 2.17751 + A26 2.03058 -0.00738 -0.00092 -0.04478 -0.04576 1.98482 + A27 2.13206 -0.00601 -0.00486 -0.00632 -0.01124 2.12082 + A28 2.10354 -0.00433 -0.00303 0.00361 0.00059 2.10414 + A29 2.12062 0.00733 -0.00036 0.01480 0.01446 2.13508 + A30 2.05873 -0.00302 0.00315 -0.01822 -0.01504 2.04369 + A31 2.11479 0.00059 0.00356 -0.01383 -0.01027 2.10452 + A32 2.08568 -0.00070 -0.00332 0.01192 0.00860 2.09428 + A33 2.08267 0.00011 -0.00027 0.00197 0.00170 2.08437 + A34 2.09817 -0.00003 0.00025 -0.00078 -0.00053 2.09764 + A35 2.09138 0.00004 0.00044 -0.00015 0.00028 2.09166 + A36 2.09360 -0.00000 -0.00069 0.00094 0.00026 2.09386 + A37 2.09935 -0.00001 0.00021 -0.00128 -0.00108 2.09827 + A38 2.08840 -0.00011 -0.00120 0.00318 0.00199 2.09039 + A39 2.09532 0.00012 0.00097 -0.00186 -0.00089 2.09443 + A40 2.09810 -0.00000 -0.00003 -0.00007 -0.00010 2.09800 + A41 2.08816 0.00006 0.00022 -0.00040 -0.00018 2.08798 + A42 2.09692 -0.00006 -0.00019 0.00048 0.00028 2.09720 + A43 2.09664 -0.00011 -0.00015 0.00021 0.00006 2.09670 + A44 2.08900 -0.00000 0.00016 -0.00090 -0.00074 2.08826 + A45 2.09752 0.00011 -0.00002 0.00070 0.00068 2.09821 + A46 2.09129 0.00005 -0.00001 0.00001 -0.00000 2.09129 + A47 2.09529 0.00000 -0.00007 0.00049 0.00041 2.09570 + A48 2.09659 -0.00005 0.00008 -0.00049 -0.00041 2.09618 + A49 2.08917 0.00029 0.00053 -0.00131 -0.00079 2.08838 + A50 2.10098 -0.00034 0.00119 -0.00568 -0.00449 2.09649 + A51 2.09302 0.00005 -0.00171 0.00700 0.00529 2.09831 + A52 2.09191 -0.00009 -0.00109 0.00516 0.00408 2.09599 + A53 2.09695 -0.00156 -0.00283 -0.00275 -0.00557 2.09137 + A54 2.09368 0.00165 0.00367 -0.00240 0.00128 2.09496 + A55 2.09247 -0.00018 0.00047 -0.00414 -0.00369 2.08879 + A56 2.09313 0.00043 0.00139 0.00307 0.00442 2.09755 + A57 2.09751 -0.00024 -0.00182 0.00120 -0.00066 2.09684 + A58 2.11338 0.00007 0.00054 -0.00085 -0.00030 2.11308 + A59 2.08157 0.00012 0.00000 0.00206 0.00205 2.08363 + A60 2.08822 -0.00019 -0.00059 -0.00124 -0.00184 2.08638 + A61 2.06356 0.00005 -0.00094 0.00402 0.00308 2.06665 + A62 2.10460 -0.00005 0.00167 -0.00733 -0.00566 2.09894 + A63 2.11496 -0.00001 -0.00071 0.00329 0.00257 2.11753 + A64 2.11558 -0.00014 0.00049 -0.00289 -0.00241 2.11317 + A65 2.08167 -0.00005 -0.00104 0.00220 0.00115 2.08282 + A66 2.08583 0.00019 0.00058 0.00078 0.00135 2.08718 + A67 1.77761 -0.00216 0.00876 -0.03835 -0.02960 1.74801 + A68 1.92686 0.00016 0.00106 0.00204 0.00309 1.92995 + A69 1.94546 -0.00032 -0.00149 -0.00121 -0.00270 1.94276 + A70 1.93858 0.00015 -0.00043 0.00158 0.00115 1.93972 + A71 1.88142 0.00005 -0.00008 0.00165 0.00157 1.88299 + A72 1.87383 -0.00005 0.00127 -0.00132 -0.00005 1.87377 + A73 1.89525 0.00002 -0.00023 -0.00281 -0.00304 1.89221 + A74 1.14118 0.00155 0.01889 0.14461 0.16351 1.30468 + A75 2.14489 -0.00192 0.00305 -0.03554 -0.03262 2.11227 + A76 2.11423 0.00216 -0.00309 0.03405 0.03076 2.14499 + A77 2.02388 -0.00023 0.00007 0.00096 0.00103 2.02491 + A78 2.12519 0.00018 -0.00080 0.00407 0.00336 2.12855 + A79 2.07935 -0.00000 0.00011 -0.00167 -0.00159 2.07776 + A80 2.07848 -0.00018 0.00075 -0.00245 -0.00172 2.07676 + A81 2.12834 -0.00024 0.00153 -0.00758 -0.00601 2.12233 + A82 2.07539 0.00000 0.00053 0.00059 0.00107 2.07646 + A83 2.07905 0.00026 -0.00205 0.00662 0.00449 2.08354 + A84 2.12623 -0.00014 0.00087 -0.00795 -0.00711 2.11912 + A85 2.07553 -0.00004 -0.00063 0.00328 0.00261 2.07814 + A86 2.08127 0.00019 -0.00024 0.00440 0.00413 2.08540 + A87 2.12150 0.00002 -0.00100 0.00569 0.00470 2.12620 + A88 2.07817 0.00013 0.00038 -0.00183 -0.00146 2.07672 + A89 2.08325 -0.00013 0.00072 -0.00424 -0.00354 2.07971 + A90 2.03872 0.00049 0.00001 0.00425 0.00430 2.04302 + A91 2.13115 -0.00091 -0.00180 0.00002 -0.00169 2.12946 + A92 2.11329 0.00041 0.00162 -0.00450 -0.00279 2.11050 + A93 1.93774 0.00013 0.00153 -0.00410 -0.00256 1.93518 + A94 1.95497 -0.00087 -0.00454 0.00341 -0.00113 1.95384 + A95 1.93791 0.00028 0.00163 0.00084 0.00247 1.94038 + A96 1.87009 0.00032 0.00084 -0.00060 0.00024 1.87033 + A97 1.88398 -0.00002 0.00107 -0.00135 -0.00027 1.88370 + A98 1.87580 0.00019 -0.00046 0.00177 0.00131 1.87711 + D1 0.03100 -0.00025 0.00204 -0.00929 -0.00730 0.02370 + D2 -3.13880 0.00007 0.00238 0.00297 0.00530 -3.13351 + D3 -3.10967 -0.00021 -0.00233 0.00072 -0.00147 -3.11114 + D4 0.00371 0.00011 -0.00200 0.01298 0.01113 0.01484 + D5 0.01353 -0.00037 -0.00637 -0.01502 -0.02121 -0.00767 + D6 3.13373 0.00021 -0.00657 0.00132 -0.00473 3.12900 + D7 -3.12897 -0.00041 -0.00206 -0.02488 -0.02697 3.12725 + D8 -0.00877 0.00017 -0.00227 -0.00855 -0.01050 -0.01927 + D9 -0.03300 0.00051 0.00751 0.01120 0.01866 -0.01434 + D10 3.10539 0.00017 -0.00421 0.02393 0.01986 3.12525 + D11 3.13677 0.00018 0.00718 -0.00107 0.00607 -3.14035 + D12 -0.00802 -0.00016 -0.00454 0.01166 0.00727 -0.00075 + D13 -0.00965 -0.00010 -0.01215 0.01096 -0.00103 -0.01068 + D14 3.09597 -0.00047 -0.03442 0.03355 -0.00036 3.09562 + D15 3.13502 0.00023 -0.00087 -0.00126 -0.00217 3.13286 + D16 -0.04254 -0.00014 -0.02315 0.02133 -0.00149 -0.04404 + D17 0.05675 -0.00066 0.00783 -0.03711 -0.02921 0.02754 + D18 -3.07278 -0.00107 0.01123 -0.02051 -0.00841 -3.08119 + D19 -3.04874 -0.00005 0.02968 -0.05843 -0.02872 -3.07746 + D20 0.10491 -0.00047 0.03309 -0.04183 -0.00792 0.09699 + D21 -3.06712 0.00037 0.07091 -0.03324 0.03765 -3.02947 + D22 0.07233 -0.00019 0.05638 0.00876 0.06512 0.13745 + D23 0.03704 -0.00014 0.04826 -0.01104 0.03724 0.07428 + D24 -3.10670 -0.00070 0.03373 0.03097 0.06471 -3.04199 + D25 -0.05895 0.00089 0.00147 0.03866 0.04019 -0.01875 + D26 3.10454 0.00026 0.00169 0.02155 0.02325 3.12779 + D27 3.07001 0.00147 -0.00228 0.02235 0.02094 3.09095 + D28 -0.04969 0.00084 -0.00206 0.00524 0.00400 -0.04569 + D29 2.83038 0.00334 -0.02173 -0.07136 -0.10306 2.72732 + D30 -1.43337 -0.00215 -0.02501 -0.16418 -0.17916 -1.61254 + D31 -0.29941 0.00288 -0.01830 -0.05572 -0.08405 -0.38345 + D32 1.72002 -0.00261 -0.02158 -0.14854 -0.16014 1.55988 + D33 -1.31434 -0.00239 -0.00097 -0.01810 -0.01684 -1.33118 + D34 1.81493 -0.00112 -0.00304 0.00430 0.00334 1.81827 + D35 3.06334 -0.00014 0.05931 0.18868 0.24591 -2.97393 + D36 -0.09057 0.00113 0.05724 0.21108 0.26608 0.17551 + D37 -0.12918 0.00575 -0.01762 0.03151 0.01164 -0.11754 + D38 1.70532 -0.00934 -0.08504 -0.17782 -0.26061 1.44471 + D39 3.03258 0.00194 -0.01791 0.05605 0.03822 3.07080 + D40 -0.13544 0.00101 -0.02602 0.06424 0.03828 -0.09716 + D41 -0.09597 0.00060 -0.01577 0.03258 0.01675 -0.07922 + D42 3.01920 -0.00033 -0.02388 0.04077 0.01680 3.03600 + D43 2.32781 -0.00056 -0.00367 -0.01211 -0.01577 2.31204 + D44 -0.82366 -0.00054 -0.00699 -0.00531 -0.01230 -0.83596 + D45 -0.78827 0.00019 0.00425 -0.02050 -0.01625 -0.80453 + D46 2.34345 0.00020 0.00092 -0.01370 -0.01278 2.33067 + D47 2.42466 0.00332 0.01208 0.00558 0.01764 2.44230 + D48 -0.74271 0.00239 0.00401 0.01388 0.01791 -0.72480 + D49 -3.13196 -0.00005 -0.00386 0.00274 -0.00113 -3.13309 + D50 0.00020 -0.00005 -0.00341 0.00422 0.00081 0.00101 + D51 0.01949 -0.00006 -0.00051 -0.00411 -0.00462 0.01487 + D52 -3.13154 -0.00006 -0.00006 -0.00262 -0.00268 -3.13422 + D53 3.13783 0.00008 0.00369 -0.00132 0.00237 3.14020 + D54 -0.01982 -0.00001 0.00217 0.00136 0.00353 -0.01629 + D55 -0.01345 0.00010 0.00047 0.00526 0.00573 -0.00772 + D56 3.11208 0.00000 -0.00105 0.00794 0.00689 3.11897 + D57 -0.01408 -0.00002 0.00006 0.00036 0.00041 -0.01367 + D58 3.12990 0.00001 0.00029 0.00029 0.00058 3.13047 + D59 3.13695 -0.00002 -0.00040 -0.00112 -0.00152 3.13543 + D60 -0.00226 0.00001 -0.00017 -0.00119 -0.00136 -0.00362 + D61 0.00198 -0.00006 0.00002 -0.00267 -0.00264 -0.00066 + D62 3.13622 -0.00008 -0.00070 -0.00181 -0.00251 3.13371 + D63 -3.12349 0.00003 0.00157 -0.00540 -0.00383 -3.12731 + D64 0.01075 0.00002 0.00084 -0.00454 -0.00370 0.00706 + D65 0.00246 0.00005 0.00043 0.00230 0.00274 0.00519 + D66 -3.13286 0.00004 0.00052 0.00127 0.00178 -3.13107 + D67 -3.14153 0.00002 0.00020 0.00238 0.00257 -3.13896 + D68 0.00634 0.00001 0.00028 0.00134 0.00162 0.00796 + D69 0.00360 -0.00001 -0.00048 -0.00115 -0.00163 0.00197 + D70 3.13891 -0.00000 -0.00056 -0.00011 -0.00067 3.13824 + D71 -3.13061 0.00000 0.00026 -0.00201 -0.00175 -3.13236 + D72 0.00470 0.00002 0.00017 -0.00097 -0.00080 0.00391 + D73 -0.00030 0.00001 -0.00043 0.00462 0.00419 0.00389 + D74 3.10251 0.00008 -0.00650 0.00489 -0.00163 3.10088 + D75 3.13522 0.00007 0.00135 0.00680 0.00815 -3.13981 + D76 -0.04515 0.00014 -0.00472 0.00707 0.00233 -0.04282 + D77 0.01865 -0.00011 -0.00082 -0.00329 -0.00410 0.01455 + D78 -3.13854 0.00007 0.00246 0.00350 0.00597 -3.13257 + D79 -3.11690 -0.00017 -0.00259 -0.00542 -0.00803 -3.12493 + D80 0.00909 0.00001 0.00068 0.00137 0.00204 0.01113 + D81 -0.01808 0.00007 -0.00030 -0.00393 -0.00424 -0.02232 + D82 3.13650 -0.00029 -0.00656 -0.01510 -0.02168 3.11482 + D83 -3.12097 0.00007 0.00596 -0.00420 0.00175 -3.11922 + D84 0.03362 -0.00029 -0.00030 -0.01537 -0.01569 0.01793 + D85 2.01134 0.00024 0.03859 -0.00992 0.02866 2.04000 + D86 -1.16907 0.00027 0.03237 -0.00947 0.02291 -1.14617 + D87 0.01866 -0.00005 0.00233 0.00182 0.00414 0.02280 + D88 -3.12926 -0.00020 -0.00221 -0.00247 -0.00469 -3.13395 + D89 -3.13596 0.00032 0.00860 0.01303 0.02161 -3.11435 + D90 -0.00069 0.00017 0.00406 0.00874 0.01278 0.01208 + D91 -0.00070 -0.00005 -0.00349 -0.00048 -0.00398 -0.00467 + D92 -3.13024 0.00001 -0.00558 0.00224 -0.00334 -3.13358 + D93 -3.13593 0.00010 0.00106 0.00381 0.00485 -3.13108 + D94 0.01771 0.00016 -0.00103 0.00653 0.00548 0.02319 + D95 -0.01805 0.00013 0.00274 0.00118 0.00392 -0.01413 + D96 3.13918 -0.00004 -0.00053 -0.00565 -0.00618 3.13300 + D97 3.11142 0.00007 0.00486 -0.00164 0.00321 3.11464 + D98 -0.01453 -0.00011 0.00158 -0.00846 -0.00688 -0.02141 + D99 1.36177 0.00002 0.00165 -0.00529 -0.00364 1.35812 + D100 -2.83087 -0.00002 0.00128 -0.00265 -0.00138 -2.83224 + D101 -0.71483 -0.00011 -0.00034 -0.00597 -0.00632 -0.72114 + D102 -1.76742 0.00008 -0.00050 -0.00250 -0.00299 -1.77041 + D103 0.32313 0.00004 -0.00087 0.00015 -0.00072 0.32241 + D104 2.43917 -0.00005 -0.00249 -0.00318 -0.00566 2.43351 + D105 1.41392 0.00224 0.02756 0.07552 0.10307 1.51700 + D106 -1.74938 0.00239 0.02919 0.04514 0.07435 -1.67503 + D107 3.06055 0.00086 0.01533 -0.02909 -0.01321 3.04734 + D108 -0.06128 0.00042 0.00862 -0.02584 -0.01678 -0.07806 + D109 -0.06037 0.00069 0.01381 -0.00058 0.01325 -0.04713 + D110 3.10099 0.00025 0.00710 0.00267 0.00967 3.11066 + D111 -3.06071 -0.00111 -0.01130 0.03072 0.01996 -3.04075 + D112 0.04973 -0.00037 -0.01109 0.01686 0.00620 0.05593 + D113 0.06061 -0.00099 -0.00974 0.00187 -0.00786 0.05275 + D114 -3.11214 -0.00025 -0.00953 -0.01199 -0.02162 -3.13376 + D115 0.00874 0.00034 -0.00674 -0.00753 -0.01415 -0.00540 + D116 -3.11364 -0.00051 -0.00699 0.00892 0.00193 -3.11172 + D117 3.13058 0.00079 -0.00003 -0.01077 -0.01057 3.12001 + D118 0.00819 -0.00007 -0.00029 0.00568 0.00550 0.01370 + D119 -0.00905 0.00025 -0.00156 0.00416 0.00269 -0.00636 + D120 3.10780 0.00078 0.00509 -0.01389 -0.00883 3.09898 + D121 -3.11943 -0.00049 -0.00181 0.01815 0.01656 -3.10286 + D122 -0.00257 0.00004 0.00484 0.00010 0.00505 0.00247 + D123 0.04434 -0.00106 -0.00494 0.01321 0.00822 0.05257 + D124 -3.08823 -0.00134 -0.02140 0.04242 0.02095 -3.06727 + D125 -3.11652 -0.00020 -0.00469 -0.00331 -0.00793 -3.12445 + D126 0.03410 -0.00048 -0.02115 0.02590 0.00479 0.03889 + D127 -0.04410 0.00077 0.00900 -0.01182 -0.00286 -0.04696 + D128 3.08857 0.00104 0.02534 -0.04069 -0.01543 3.07313 + D129 3.12230 0.00023 0.00233 0.00625 0.00865 3.13095 + D130 -0.02821 0.00050 0.01868 -0.02262 -0.00393 -0.03214 + D131 2.39162 0.00004 0.02753 -0.02503 0.00251 2.39413 + D132 -1.80169 -0.00006 0.02659 -0.02630 0.00031 -1.80138 + D133 0.29558 -0.00021 0.02405 -0.02115 0.00292 0.29850 + D134 -0.74057 -0.00025 0.01035 0.00537 0.01569 -0.72488 + D135 1.34931 -0.00035 0.00940 0.00410 0.01349 1.36279 + D136 -2.83661 -0.00050 0.00687 0.00925 0.01610 -2.82051 + Item Value Threshold Converged? + Maximum Force 0.014749 0.000450 NO + RMS Force 0.002067 0.000300 NO + Maximum Displacement 1.392502 0.001800 NO + RMS Displacement 0.310245 0.001200 NO + Predicted change in Energy=-5.725424D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.416517 -1.914511 1.331702 + 2 6 0 0.901100 -3.025577 0.645334 + 3 6 0 1.496483 -2.869871 -0.592283 + 4 6 0 1.615868 -1.611700 -1.197237 + 5 6 0 1.094410 -0.536404 -0.495525 + 6 6 0 0.508168 -0.659203 0.757597 + 7 1 0 -0.026888 -2.020992 2.315082 + 8 1 0 0.824792 -4.012084 1.087668 + 9 1 0 1.890580 -3.723526 -1.129077 + 10 1 0 0.124311 0.207651 1.277611 + 11 53 0 1.116092 1.409484 -1.359209 + 12 6 0 2.333258 -1.472283 -2.537408 + 13 8 0 2.498868 -0.283872 -2.936727 + 14 8 0 2.662877 -2.505833 -3.126000 + 15 6 0 -0.500638 1.905062 -0.088394 + 16 6 0 -1.766920 1.518233 -0.278960 + 17 6 0 -2.815349 1.845236 0.721647 + 18 6 0 -4.039576 2.383805 0.318173 + 19 6 0 -2.584229 1.607562 2.077571 + 20 6 0 -5.009301 2.695622 1.260707 + 21 1 0 -4.229026 2.564866 -0.734603 + 22 6 0 -3.561457 1.913333 3.018243 + 23 1 0 -1.644239 1.170159 2.394893 + 24 6 0 -4.774220 2.458453 2.612650 + 25 1 0 -5.952390 3.122918 0.938472 + 26 1 0 -3.374909 1.718071 4.068298 + 27 1 0 -5.537193 2.693836 3.346355 + 28 6 0 -4.758835 -0.513629 -1.355827 + 29 6 0 -3.413734 -0.542639 -1.011511 + 30 6 0 -2.935336 -1.522471 -0.139527 + 31 6 0 -3.813621 -2.448271 0.400598 + 32 6 0 -5.171943 -2.435737 0.065770 + 33 6 0 -5.626932 -1.463238 -0.823374 + 34 1 0 -5.130388 0.245769 -2.033973 + 35 1 0 -1.880149 -1.561711 0.111019 + 36 1 0 -3.437662 -3.203691 1.083712 + 37 1 0 -6.675419 -1.440928 -1.102539 + 38 16 0 -2.285092 0.633687 -1.739680 + 39 1 0 -0.218497 2.523719 0.754433 + 40 6 0 -6.110497 -3.442230 0.670474 + 41 1 0 -6.367682 -3.160730 1.694926 + 42 1 0 -7.039381 -3.513080 0.098480 + 43 1 0 -5.652391 -4.434859 0.709968 + 44 16 0 4.852413 2.511381 0.370970 + 45 6 0 4.451847 0.944781 1.087789 + 46 6 0 4.813446 -0.261713 0.449066 + 47 6 0 3.818949 0.816053 2.334038 + 48 6 0 4.607704 -1.498804 1.044666 + 49 1 0 5.279187 -0.220421 -0.529456 + 50 6 0 3.622199 -0.429519 2.928143 + 51 1 0 3.513403 1.713758 2.864351 + 52 6 0 4.035645 -1.609591 2.314309 + 53 1 0 4.929895 -2.397223 0.522184 + 54 1 0 3.162952 -0.477144 3.913152 + 55 6 0 3.892226 -2.937477 3.012861 + 56 1 0 4.163754 -2.853544 4.069598 + 57 1 0 2.864631 -3.312207 2.972222 + 58 1 0 4.537362 -3.694360 2.558699 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1421411 0.0640180 0.0606942 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5004.0684252499 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5004.0141847614 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5004.0047424097 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.07D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.48D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.996833 -0.079250 -0.004307 0.005065 Ang= -9.12 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 73715547. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.19D-14 for 3065. + Iteration 1 A*A^-1 deviation from orthogonality is 6.85D-15 for 3065 2942. + Iteration 1 A^-1*A deviation from unit magnitude is 2.19D-14 for 3065. + Iteration 1 A^-1*A deviation from orthogonality is 2.45D-14 for 3159 3119. + Error on total polarization charges = 0.06646 + SCF Done: E(RwB97XD) = -8986.04877159 A.U. after 19 cycles + NFock= 19 Conv=0.54D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.93 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.002219714 -0.002413153 0.003169890 + 2 6 -0.000472539 0.003298690 0.002191125 + 3 6 0.000463294 -0.002619250 -0.004511891 + 4 6 0.001932009 0.001849948 0.004981843 + 5 6 0.000276652 -0.001961949 0.003556754 + 6 6 0.004148410 -0.000221225 -0.000647077 + 7 1 -0.000363912 -0.000050078 0.000043479 + 8 1 -0.000036714 -0.000043390 0.000278470 + 9 1 0.000227593 -0.000657653 0.000107087 + 10 1 0.001592594 -0.000876533 0.003495663 + 11 53 -0.005933294 -0.006300958 0.006672305 + 12 6 -0.004559210 0.001214590 -0.006168110 + 13 8 0.001460739 0.007757381 -0.000130666 + 14 8 0.001957229 -0.002182772 0.002436108 + 15 6 -0.001223335 0.006758183 -0.010422348 + 16 6 -0.000684515 -0.003501201 -0.004025983 + 17 6 0.002309661 0.000805293 0.000288352 + 18 6 -0.000381913 0.000465455 -0.000511989 + 19 6 0.000092449 -0.000341139 -0.000164350 + 20 6 0.000145133 -0.000057185 -0.000088781 + 21 1 0.000138099 0.000430821 0.000295409 + 22 6 -0.000008437 0.000000743 0.000031625 + 23 1 -0.000051825 0.000064911 0.000179617 + 24 6 0.000046712 -0.000069683 0.000077648 + 25 1 -0.000043532 -0.000006121 0.000045057 + 26 1 0.000024312 0.000088702 0.000072311 + 27 1 -0.000046002 0.000066045 -0.000003259 + 28 6 -0.000799408 -0.000120926 0.001057376 + 29 6 0.000843457 -0.002075252 0.001411769 + 30 6 -0.000327806 -0.000381392 -0.001379569 + 31 6 -0.000573820 0.000072724 -0.000293963 + 32 6 0.000631124 0.000186052 0.000597097 + 33 6 0.000437779 -0.000111256 -0.000391107 + 34 1 -0.000527879 0.000075387 -0.000060913 + 35 1 -0.001672643 0.000147338 -0.000233674 + 36 1 0.000101152 -0.000083097 0.000047100 + 37 1 -0.000095279 0.000126938 -0.000074745 + 38 16 0.001985959 0.000933730 -0.000007968 + 39 1 -0.000122484 -0.000040681 -0.000726239 + 40 6 -0.001298917 -0.001806227 0.000092001 + 41 1 -0.000022969 0.001167541 0.000299283 + 42 1 0.000625693 0.000381194 0.000162624 + 43 1 -0.000117645 0.000371659 -0.000512447 + 44 16 -0.001075257 0.001576463 0.000367298 + 45 6 0.002510198 -0.006488957 -0.000667509 + 46 6 -0.002438613 0.002629870 -0.001771333 + 47 6 0.000000411 0.000999463 0.001848530 + 48 6 0.000703382 0.000292564 0.001700083 + 49 1 0.000462626 -0.000322121 -0.000723931 + 50 6 0.000591275 0.002933610 -0.002586559 + 51 1 -0.000446677 -0.000198822 0.000430382 + 52 6 0.000228672 -0.001171491 0.001378863 + 53 1 -0.000342186 0.000526550 -0.000133499 + 54 1 -0.000236516 0.000000517 -0.000302267 + 55 6 -0.000597903 -0.000771531 -0.000527292 + 56 1 -0.000148152 -0.000279693 0.000059805 + 57 1 -0.001142165 -0.000072247 -0.000195885 + 58 1 -0.000364780 0.000003623 -0.000111605 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010422348 RMS 0.002039519 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.041866168 RMS 0.004941953 + Search for a local minimum. + Step number 26 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 24 26 25 + DE= 4.89D-03 DEPred=-5.73D-03 R=-8.55D-01 + Trust test=-8.55D-01 RLast= 6.75D-01 DXMaxT set to 1.17D+00 + ITU= -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 + ITU= 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00006 0.00003 0.00024 0.00328 0.00444 + Eigenvalues --- 0.00826 0.00877 0.01107 0.01294 0.01497 + Eigenvalues --- 0.01591 0.01631 0.01660 0.01738 0.01752 + Eigenvalues --- 0.01776 0.01782 0.01800 0.01819 0.01843 + Eigenvalues --- 0.02024 0.02049 0.02089 0.02093 0.02220 + Eigenvalues --- 0.02225 0.02291 0.02368 0.02385 0.02397 + Eigenvalues --- 0.02428 0.02465 0.02534 0.02560 0.02572 + Eigenvalues --- 0.02613 0.02667 0.02683 0.02710 0.02772 + Eigenvalues --- 0.02850 0.02889 0.02907 0.02925 0.02938 + Eigenvalues --- 0.03064 0.03318 0.04289 0.04941 0.05548 + Eigenvalues --- 0.05612 0.05754 0.05768 0.06193 0.07305 + Eigenvalues --- 0.09682 0.09762 0.10296 0.10745 0.11077 + Eigenvalues --- 0.11135 0.11286 0.11357 0.11372 0.11497 + Eigenvalues --- 0.11766 0.11779 0.11881 0.11981 0.12025 + Eigenvalues --- 0.12101 0.12181 0.12206 0.12297 0.12547 + Eigenvalues --- 0.12587 0.12612 0.12656 0.14036 0.14248 + Eigenvalues --- 0.14334 0.14518 0.14641 0.14737 0.16385 + Eigenvalues --- 0.17058 0.17125 0.17396 0.17703 0.17950 + Eigenvalues --- 0.18172 0.18255 0.19059 0.19156 0.19277 + Eigenvalues --- 0.19336 0.19414 0.19487 0.19524 0.19581 + Eigenvalues --- 0.19927 0.20140 0.20770 0.21769 0.23123 + Eigenvalues --- 0.23978 0.25622 0.26460 0.26942 0.27711 + Eigenvalues --- 0.28647 0.28836 0.29679 0.32348 0.32388 + Eigenvalues --- 0.32872 0.33548 0.33643 0.33984 0.34157 + Eigenvalues --- 0.34181 0.34543 0.34646 0.35415 0.35708 + Eigenvalues --- 0.35765 0.35810 0.35975 0.36012 0.36027 + Eigenvalues --- 0.36051 0.36094 0.36119 0.36150 0.36255 + Eigenvalues --- 0.36256 0.36290 0.36364 0.36381 0.36562 + Eigenvalues --- 0.37057 0.38222 0.40209 0.41186 0.41482 + Eigenvalues --- 0.42031 0.42243 0.42308 0.42682 0.43070 + Eigenvalues --- 0.46189 0.46548 0.46997 0.47592 0.47672 + Eigenvalues --- 0.47819 0.47884 0.48040 0.50466 0.51053 + Eigenvalues --- 0.51428 0.51716 0.54551 0.58266 0.60744 + Eigenvalues --- 0.66177 0.79729 1.87903 + RFO step: Lambda=-3.04632588D-03 EMin=-5.96324961D-05 + Quartic linear search produced a step of -0.66309. + Iteration 1 RMS(Cart)= 0.29061419 RMS(Int)= 0.00799015 + Iteration 2 RMS(Cart)= 0.03362111 RMS(Int)= 0.00084776 + Iteration 3 RMS(Cart)= 0.00045177 RMS(Int)= 0.00083674 + Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00083674 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63235 0.00087 -0.00648 0.00390 -0.00262 2.62973 + R2 2.61425 0.00554 0.00934 0.00344 0.01276 2.62701 + R3 2.04840 0.00006 0.00056 0.00009 0.00064 2.04904 + R4 2.61194 0.00292 0.00941 -0.00102 0.00837 2.62031 + R5 2.04813 0.00028 0.00024 0.00022 0.00046 2.04859 + R6 2.64779 -0.00396 -0.00980 -0.00278 -0.01257 2.63522 + R7 2.04596 0.00068 0.00079 0.00138 0.00217 2.04813 + R8 2.61888 -0.00886 0.00263 0.00017 0.00283 2.62171 + R9 2.88463 -0.00308 0.00517 -0.02182 -0.01666 2.86797 + R10 2.62466 0.00055 -0.00668 0.00122 -0.00544 2.61922 + R11 4.02334 0.00819 -0.00943 0.02346 0.01403 4.03737 + R12 2.04335 -0.00235 0.00081 -0.00013 0.00068 2.04403 + R13 3.99729 0.00026 -0.00754 0.01543 0.00788 4.00517 + R14 8.05471 -0.00222 0.09582 -0.03831 0.05750 8.11221 + R15 2.38974 0.00223 0.00447 0.00756 0.01203 2.40177 + R16 2.33235 0.00314 -0.00275 -0.00113 -0.00387 2.32848 + R17 2.52787 -0.00120 0.00263 -0.00137 0.00126 2.52914 + R18 2.04641 -0.00006 -0.00025 0.00187 0.00161 2.04802 + R19 2.80759 0.00010 -0.00156 0.00121 -0.00035 2.80724 + R20 3.37232 0.00137 0.00235 -0.00062 0.00172 3.37404 + R21 2.63993 0.00046 0.00177 -0.00119 0.00058 2.64051 + R22 2.63780 0.00004 0.00044 -0.00037 0.00007 2.63787 + R23 2.62255 -0.00008 0.00000 -0.00003 -0.00003 2.62252 + R24 2.05017 -0.00052 -0.00083 -0.00031 -0.00114 2.04903 + R25 2.62756 0.00007 0.00017 0.00022 0.00039 2.62795 + R26 2.04893 0.00002 0.00014 0.00030 0.00044 2.04938 + R27 2.63158 -0.00002 0.00028 -0.00029 -0.00001 2.63157 + R28 2.04914 0.00002 0.00015 0.00001 0.00016 2.04931 + R29 2.62696 -0.00009 0.00013 0.00005 0.00018 2.62714 + R30 2.04889 0.00011 0.00032 -0.00000 0.00031 2.04920 + R31 2.04916 0.00008 0.00017 0.00016 0.00033 2.04949 + R32 2.62440 0.00133 0.00240 0.00186 0.00426 2.62866 + R33 2.63131 -0.00054 -0.00077 -0.00234 -0.00311 2.62820 + R34 2.04808 0.00028 0.00084 -0.00036 0.00048 2.04856 + R35 2.63838 -0.00183 -0.00234 -0.00139 -0.00373 2.63465 + R36 3.37400 0.00199 0.00315 0.00044 0.00359 3.37759 + R37 2.61864 0.00069 0.00097 0.00216 0.00312 2.62176 + R38 2.05079 -0.00169 -0.00136 0.00050 -0.00086 2.04993 + R39 2.64380 -0.00026 -0.00056 -0.00114 -0.00170 2.64209 + R40 2.05159 0.00009 0.00020 -0.00020 0.00000 2.05160 + R41 2.63435 -0.00037 0.00041 0.00060 0.00101 2.63537 + R42 2.84062 0.00051 0.00077 0.00042 0.00119 2.84180 + R43 2.05081 0.00010 0.00032 0.00010 0.00042 2.05124 + R44 2.06568 0.00120 0.00309 -0.00074 0.00235 2.06803 + R45 2.06579 -0.00072 -0.00204 0.00030 -0.00175 2.06405 + R46 2.06727 -0.00063 -0.00174 0.00030 -0.00144 2.06583 + R47 3.34248 -0.00114 -0.00536 0.00672 0.00136 3.34383 + R48 2.66870 -0.00315 -0.01107 -0.00179 -0.01285 2.65585 + R49 2.65254 0.00176 0.00911 -0.00106 0.00808 2.66061 + R50 2.62357 0.00139 0.00662 0.00118 0.00780 2.63137 + R51 2.04939 0.00076 0.00070 -0.00045 0.00025 2.04964 + R52 2.63420 -0.00219 -0.00765 0.00063 -0.00702 2.62718 + R53 2.05317 -0.00030 -0.00080 -0.00014 -0.00094 2.05223 + R54 2.63989 -0.00021 -0.00390 0.00022 -0.00370 2.63619 + R55 2.05620 -0.00058 -0.00094 -0.00094 -0.00189 2.05431 + R56 2.63229 0.00188 0.00981 -0.00202 0.00778 2.64007 + R57 2.05574 -0.00013 -0.00023 -0.00040 -0.00063 2.05511 + R58 2.84830 -0.00055 0.00026 -0.00163 -0.00137 2.84693 + R59 2.06790 -0.00025 0.00004 0.00000 0.00004 2.06794 + R60 2.06839 0.00101 -0.00246 0.00140 -0.00106 2.06732 + R61 2.06607 -0.00019 -0.00023 -0.00029 -0.00052 2.06554 + A1 2.09005 0.00196 0.00690 0.00254 0.00944 2.09949 + A2 2.10710 -0.00102 -0.00180 -0.00215 -0.00399 2.10311 + A3 2.08601 -0.00094 -0.00508 -0.00033 -0.00545 2.08057 + A4 2.09577 -0.00130 -0.00163 -0.00059 -0.00220 2.09357 + A5 2.09487 0.00063 0.00047 -0.00038 0.00009 2.09496 + A6 2.09244 0.00066 0.00101 0.00097 0.00197 2.09441 + A7 2.12288 -0.00440 -0.00782 -0.00407 -0.01186 2.11102 + A8 2.10822 0.00234 0.00837 -0.00713 0.00117 2.10938 + A9 2.05209 0.00206 -0.00056 0.01118 0.01055 2.06265 + A10 2.03315 0.00822 0.01061 0.00830 0.01888 2.05203 + A11 2.09568 0.01335 0.01202 0.00289 0.01469 2.11038 + A12 2.15377 -0.02160 -0.02262 -0.01217 -0.03496 2.11881 + A13 2.14964 -0.00095 -0.00216 -0.00415 -0.00624 2.14340 + A14 2.09430 -0.03090 -0.04542 -0.01448 -0.06002 2.03428 + A15 2.03880 0.03194 0.04783 0.01898 0.06668 2.10549 + A16 2.07443 -0.00358 -0.00683 -0.00213 -0.00885 2.06558 + A17 2.09943 -0.00099 -0.00615 0.00256 -0.00360 2.09583 + A18 2.10931 0.00458 0.01285 -0.00039 0.01245 2.12176 + A19 1.53342 0.04187 0.11717 -0.00534 0.11859 1.65201 + A20 1.65142 -0.02102 0.11249 0.01720 0.13765 1.78907 + A21 1.94502 -0.00121 0.01159 -0.07814 -0.06135 1.88367 + A22 2.00932 -0.01043 -0.00281 -0.02272 -0.02564 1.98368 + A23 2.05750 0.00424 0.01508 0.00411 0.01906 2.07656 + A24 2.21604 0.00632 -0.01206 0.01903 0.00685 2.22289 + A25 2.17751 -0.00299 -0.03782 0.04006 0.00220 2.17972 + A26 1.98482 0.00142 0.03034 -0.02536 0.00494 1.98977 + A27 2.12082 0.00156 0.00745 -0.01494 -0.00752 2.11330 + A28 2.10414 -0.00422 -0.00039 -0.00630 -0.00670 2.09744 + A29 2.13508 -0.00054 -0.00959 0.00532 -0.00427 2.13080 + A30 2.04369 0.00474 0.00998 0.00080 0.01076 2.05445 + A31 2.10452 0.00128 0.00681 -0.00110 0.00571 2.11023 + A32 2.09428 -0.00100 -0.00570 0.00123 -0.00447 2.08981 + A33 2.08437 -0.00028 -0.00112 -0.00011 -0.00123 2.08314 + A34 2.09764 0.00004 0.00035 0.00071 0.00106 2.09870 + A35 2.09166 0.00010 -0.00019 -0.00057 -0.00076 2.09090 + A36 2.09386 -0.00014 -0.00017 -0.00014 -0.00031 2.09355 + A37 2.09827 0.00018 0.00071 -0.00013 0.00059 2.09886 + A38 2.09039 0.00007 -0.00132 0.00001 -0.00131 2.08908 + A39 2.09443 -0.00025 0.00059 0.00013 0.00072 2.09514 + A40 2.09800 0.00009 0.00007 -0.00042 -0.00036 2.09765 + A41 2.08798 -0.00002 0.00012 0.00052 0.00065 2.08863 + A42 2.09720 -0.00006 -0.00019 -0.00010 -0.00029 2.09691 + A43 2.09670 -0.00001 -0.00004 0.00005 0.00001 2.09671 + A44 2.08826 0.00003 0.00049 -0.00003 0.00047 2.08872 + A45 2.09821 -0.00002 -0.00045 -0.00002 -0.00047 2.09773 + A46 2.09129 -0.00001 0.00000 -0.00009 -0.00008 2.09121 + A47 2.09570 -0.00002 -0.00027 -0.00002 -0.00030 2.09541 + A48 2.09618 0.00003 0.00027 0.00011 0.00039 2.09656 + A49 2.08838 0.00070 0.00052 0.00205 0.00257 2.09095 + A50 2.09649 0.00012 0.00298 -0.00205 0.00093 2.09742 + A51 2.09831 -0.00082 -0.00351 -0.00001 -0.00351 2.09480 + A52 2.09599 -0.00124 -0.00271 -0.00142 -0.00413 2.09186 + A53 2.09137 -0.00067 0.00370 -0.00227 0.00143 2.09281 + A54 2.09496 0.00191 -0.00085 0.00360 0.00276 2.09772 + A55 2.08879 0.00072 0.00245 -0.00033 0.00213 2.09092 + A56 2.09755 -0.00044 -0.00293 0.00244 -0.00045 2.09710 + A57 2.09684 -0.00028 0.00044 -0.00215 -0.00168 2.09516 + A58 2.11308 0.00034 0.00020 0.00062 0.00082 2.11390 + A59 2.08363 -0.00025 -0.00136 0.00109 -0.00026 2.08336 + A60 2.08638 -0.00009 0.00122 -0.00176 -0.00053 2.08585 + A61 2.06665 -0.00076 -0.00204 -0.00008 -0.00213 2.06451 + A62 2.09894 0.00114 0.00376 0.00160 0.00534 2.10428 + A63 2.11753 -0.00038 -0.00171 -0.00144 -0.00315 2.11438 + A64 2.11317 0.00023 0.00160 -0.00084 0.00077 2.11394 + A65 2.08282 -0.00017 -0.00076 -0.00055 -0.00130 2.08152 + A66 2.08718 -0.00006 -0.00090 0.00142 0.00053 2.08771 + A67 1.74801 0.00979 0.01963 0.00578 0.02541 1.77342 + A68 1.92995 -0.00014 -0.00205 0.00255 0.00050 1.93046 + A69 1.94276 0.00017 0.00179 -0.00314 -0.00135 1.94141 + A70 1.93972 -0.00011 -0.00076 -0.00039 -0.00115 1.93857 + A71 1.88299 -0.00011 -0.00104 0.00114 0.00010 1.88309 + A72 1.87377 0.00009 0.00004 0.00225 0.00229 1.87606 + A73 1.89221 0.00009 0.00202 -0.00226 -0.00025 1.89196 + A74 1.30468 -0.02527 -0.10842 0.00918 -0.09924 1.20544 + A75 2.11227 0.00291 0.02163 -0.00367 0.01787 2.13014 + A76 2.14499 -0.00299 -0.02040 0.00271 -0.01778 2.12721 + A77 2.02491 0.00023 -0.00068 0.00159 0.00082 2.02573 + A78 2.12855 -0.00042 -0.00223 -0.00119 -0.00345 2.12510 + A79 2.07776 -0.00022 0.00105 0.00073 0.00178 2.07954 + A80 2.07676 0.00066 0.00114 0.00064 0.00177 2.07854 + A81 2.12233 0.00085 0.00399 0.00063 0.00457 2.12690 + A82 2.07646 -0.00003 -0.00071 0.00148 0.00074 2.07719 + A83 2.08354 -0.00076 -0.00298 -0.00171 -0.00472 2.07881 + A84 2.11912 0.00060 0.00471 0.00081 0.00544 2.12456 + A85 2.07814 -0.00013 -0.00173 -0.00060 -0.00232 2.07581 + A86 2.08540 -0.00042 -0.00274 0.00004 -0.00270 2.08270 + A87 2.12620 -0.00073 -0.00312 -0.00041 -0.00361 2.12259 + A88 2.07672 0.00014 0.00097 0.00025 0.00120 2.07792 + A89 2.07971 0.00064 0.00235 0.00051 0.00284 2.08255 + A90 2.04302 -0.00044 -0.00285 0.00070 -0.00223 2.04079 + A91 2.12946 -0.00097 0.00112 -0.00141 -0.00025 2.12920 + A92 2.11050 0.00142 0.00185 0.00076 0.00264 2.11314 + A93 1.93518 0.00054 0.00170 0.00057 0.00227 1.93745 + A94 1.95384 -0.00094 0.00075 -0.00574 -0.00499 1.94885 + A95 1.94038 0.00003 -0.00164 0.00198 0.00033 1.94072 + A96 1.87033 0.00023 -0.00016 0.00050 0.00035 1.87067 + A97 1.88370 0.00003 0.00018 0.00106 0.00124 1.88494 + A98 1.87711 0.00014 -0.00087 0.00183 0.00096 1.87807 + D1 0.02370 0.00078 0.00484 0.00563 0.01043 0.03413 + D2 -3.13351 0.00006 -0.00351 0.00585 0.00221 -3.13130 + D3 -3.11114 0.00060 0.00097 -0.00329 -0.00227 -3.11341 + D4 0.01484 -0.00012 -0.00738 -0.00307 -0.01049 0.00435 + D5 -0.00767 0.00005 0.01406 -0.01661 -0.00241 -0.01008 + D6 3.12900 0.00072 0.00314 -0.00631 -0.00312 3.12588 + D7 3.12725 0.00023 0.01788 -0.00780 0.01013 3.13738 + D8 -0.01927 0.00090 0.00696 0.00249 0.00942 -0.00985 + D9 -0.01434 -0.00027 -0.01237 0.01154 -0.00103 -0.01537 + D10 3.12525 -0.00126 -0.01317 -0.00392 -0.01723 3.10802 + D11 -3.14035 0.00045 -0.00402 0.01133 0.00721 -3.13314 + D12 -0.00075 -0.00054 -0.00482 -0.00412 -0.00900 -0.00975 + D13 -0.01068 -0.00111 0.00068 -0.01658 -0.01575 -0.02643 + D14 3.09562 -0.00249 0.00024 -0.04662 -0.04681 3.04880 + D15 3.13286 -0.00015 0.00144 -0.00158 0.00004 3.13289 + D16 -0.04404 -0.00153 0.00099 -0.03162 -0.03102 -0.07506 + D17 0.02754 0.00204 0.01937 0.00510 0.02438 0.05192 + D18 -3.08119 -0.00222 0.00558 -0.00833 -0.00236 -3.08355 + D19 -3.07746 0.00266 0.01904 0.03589 0.05449 -3.02297 + D20 0.09699 -0.00159 0.00525 0.02246 0.02775 0.12474 + D21 -3.02947 0.00342 -0.02497 0.08692 0.06175 -2.96771 + D22 0.13745 -0.00157 -0.04318 0.06999 0.02660 0.16405 + D23 0.07428 0.00264 -0.02469 0.05517 0.03068 0.10496 + D24 -3.04199 -0.00235 -0.04291 0.03824 -0.00447 -3.04646 + D25 -0.01875 -0.00146 -0.02665 0.01143 -0.01527 -0.03402 + D26 3.12779 -0.00212 -0.01542 0.00106 -0.01450 3.11330 + D27 3.09095 0.00159 -0.01389 0.02389 0.01026 3.10121 + D28 -0.04569 0.00093 -0.00265 0.01353 0.01103 -0.03466 + D29 2.72732 -0.00035 0.06834 0.01527 0.08517 2.81249 + D30 -1.61254 0.00164 0.11880 -0.06367 0.05358 -1.55896 + D31 -0.38345 -0.00382 0.05573 0.00304 0.06033 -0.32312 + D32 1.55988 -0.00184 0.10619 -0.07589 0.02874 1.58861 + D33 -1.33118 -0.00729 0.01116 -0.02555 -0.01736 -1.34854 + D34 1.81827 -0.00509 -0.00221 0.01006 0.00505 1.82332 + D35 -2.97393 -0.00110 -0.16306 -0.04266 -0.20292 3.10633 + D36 0.17551 0.00110 -0.17644 -0.00705 -0.18051 -0.00500 + D37 -0.11754 -0.01894 -0.00772 -0.06230 -0.06644 -0.18398 + D38 1.44471 0.01782 0.17281 -0.06736 0.10188 1.54659 + D39 3.07080 0.00035 -0.02534 0.04206 0.01661 3.08742 + D40 -0.09716 -0.00062 -0.02538 0.03393 0.00849 -0.08867 + D41 -0.07922 -0.00201 -0.01110 0.00380 -0.00724 -0.08646 + D42 3.03600 -0.00299 -0.01114 -0.00432 -0.01536 3.02064 + D43 2.31204 -0.00098 0.01046 -0.04695 -0.03650 2.27553 + D44 -0.83596 -0.00090 0.00816 -0.04272 -0.03458 -0.87054 + D45 -0.80453 0.00001 0.01078 -0.03931 -0.02852 -0.83305 + D46 2.33067 0.00009 0.00848 -0.03508 -0.02659 2.30407 + D47 2.44230 0.00291 -0.01170 0.03272 0.02104 2.46334 + D48 -0.72480 0.00184 -0.01187 0.02475 0.01286 -0.71194 + D49 -3.13309 0.00001 0.00075 0.00181 0.00257 -3.13052 + D50 0.00101 0.00001 -0.00054 0.00198 0.00146 0.00247 + D51 0.01487 -0.00006 0.00306 -0.00240 0.00066 0.01553 + D52 -3.13422 -0.00006 0.00178 -0.00222 -0.00045 -3.13466 + D53 3.14020 -0.00001 -0.00157 -0.00017 -0.00172 3.13848 + D54 -0.01629 -0.00010 -0.00234 0.00037 -0.00195 -0.01824 + D55 -0.00772 0.00007 -0.00380 0.00401 0.00020 -0.00751 + D56 3.11897 -0.00002 -0.00457 0.00455 -0.00003 3.11894 + D57 -0.01367 0.00001 -0.00027 -0.00071 -0.00098 -0.01465 + D58 3.13047 0.00004 -0.00038 -0.00010 -0.00048 3.12999 + D59 3.13543 0.00001 0.00101 -0.00089 0.00013 3.13555 + D60 -0.00362 0.00004 0.00090 -0.00027 0.00063 -0.00299 + D61 -0.00066 -0.00003 0.00175 -0.00249 -0.00074 -0.00140 + D62 3.13371 -0.00004 0.00166 -0.00146 0.00020 3.13391 + D63 -3.12731 0.00006 0.00254 -0.00303 -0.00049 -3.12780 + D64 0.00706 0.00005 0.00245 -0.00200 0.00045 0.00751 + D65 0.00519 0.00003 -0.00181 0.00224 0.00043 0.00562 + D66 -3.13107 0.00001 -0.00118 0.00054 -0.00065 -3.13172 + D67 -3.13896 -0.00000 -0.00171 0.00162 -0.00008 -3.13904 + D68 0.00796 -0.00002 -0.00108 -0.00009 -0.00116 0.00680 + D69 0.00197 -0.00002 0.00108 -0.00065 0.00043 0.00240 + D70 3.13824 0.00000 0.00044 0.00106 0.00151 3.13974 + D71 -3.13236 -0.00001 0.00116 -0.00168 -0.00052 -3.13288 + D72 0.00391 0.00001 0.00053 0.00003 0.00056 0.00446 + D73 0.00389 0.00017 -0.00278 0.00607 0.00329 0.00718 + D74 3.10088 0.00037 0.00108 0.00393 0.00501 3.10589 + D75 -3.13981 -0.00005 -0.00540 0.00581 0.00040 -3.13941 + D76 -0.04282 0.00015 -0.00154 0.00367 0.00212 -0.04070 + D77 0.01455 -0.00006 0.00272 -0.00598 -0.00328 0.01127 + D78 -3.13257 -0.00018 -0.00396 -0.00010 -0.00407 -3.13664 + D79 -3.12493 0.00015 0.00532 -0.00572 -0.00040 -3.12533 + D80 0.01113 0.00004 -0.00135 0.00016 -0.00119 0.00994 + D81 -0.02232 -0.00012 0.00281 -0.00412 -0.00130 -0.02362 + D82 3.11482 0.00001 0.01437 -0.01492 -0.00052 3.11431 + D83 -3.11922 -0.00026 -0.00116 -0.00182 -0.00299 -3.12221 + D84 0.01793 -0.00013 0.01040 -0.01262 -0.00221 0.01572 + D85 2.04000 -0.00051 -0.01901 -0.07971 -0.09872 1.94128 + D86 -1.14617 -0.00039 -0.01519 -0.08198 -0.09717 -1.24334 + D87 0.02280 -0.00002 -0.00274 0.00203 -0.00071 0.02209 + D88 -3.13395 0.00006 0.00311 -0.00231 0.00081 -3.13314 + D89 -3.11435 -0.00014 -0.01433 0.01281 -0.00150 -3.11585 + D90 0.01208 -0.00006 -0.00847 0.00848 0.00002 0.01211 + D91 -0.00467 0.00013 0.00264 -0.00185 0.00080 -0.00387 + D92 -3.13358 0.00016 0.00222 -0.00865 -0.00644 -3.14003 + D93 -3.13108 0.00006 -0.00322 0.00247 -0.00073 -3.13181 + D94 0.02319 0.00008 -0.00364 -0.00433 -0.00797 0.01522 + D95 -0.01413 -0.00008 -0.00260 0.00384 0.00125 -0.01288 + D96 3.13300 0.00004 0.00410 -0.00205 0.00205 3.13505 + D97 3.11464 -0.00009 -0.00213 0.01074 0.00860 3.12324 + D98 -0.02141 0.00003 0.00456 0.00486 0.00940 -0.01201 + D99 1.35812 -0.00001 0.00242 0.02182 0.02424 1.38237 + D100 -2.83224 -0.00012 0.00091 0.02289 0.02381 -2.80843 + D101 -0.72114 0.00004 0.00419 0.01759 0.02179 -0.69936 + D102 -1.77041 0.00002 0.00198 0.01481 0.01678 -1.75363 + D103 0.32241 -0.00009 0.00048 0.01588 0.01635 0.33876 + D104 2.43351 0.00006 0.00376 0.01057 0.01433 2.44783 + D105 1.51700 -0.00349 -0.06835 0.04288 -0.02545 1.49155 + D106 -1.67503 0.00041 -0.04930 0.05844 0.00912 -1.66591 + D107 3.04734 0.00422 0.00876 0.04058 0.04932 3.09666 + D108 -0.07806 0.00293 0.01113 0.02727 0.03839 -0.03967 + D109 -0.04713 0.00067 -0.00878 0.02600 0.01719 -0.02994 + D110 3.11066 -0.00062 -0.00641 0.01269 0.00626 3.11691 + D111 -3.04075 -0.00445 -0.01324 -0.04061 -0.05388 -3.09463 + D112 0.05593 -0.00276 -0.00411 -0.03039 -0.03452 0.02141 + D113 0.05275 -0.00065 0.00521 -0.02592 -0.02076 0.03199 + D114 -3.13376 0.00103 0.01434 -0.01570 -0.00139 -3.13515 + D115 -0.00540 0.00037 0.00938 -0.00247 0.00689 0.00149 + D116 -3.11172 -0.00116 -0.00128 -0.01074 -0.01203 -3.12375 + D117 3.12001 0.00165 0.00701 0.01083 0.01782 3.13783 + D118 0.01370 0.00012 -0.00365 0.00256 -0.00111 0.01259 + D119 -0.00636 -0.00034 -0.00178 0.00255 0.00072 -0.00564 + D120 3.09898 0.00129 0.00585 0.01377 0.01958 3.11855 + D121 -3.10286 -0.00205 -0.01098 -0.00779 -0.01880 -3.12166 + D122 0.00247 -0.00042 -0.00335 0.00343 0.00006 0.00253 + D123 0.05257 -0.00137 -0.00545 -0.02154 -0.02701 0.02555 + D124 -3.06727 -0.00227 -0.01389 -0.02437 -0.03829 -3.10556 + D125 -3.12445 0.00017 0.00526 -0.01325 -0.00801 -3.13246 + D126 0.03889 -0.00073 -0.00318 -0.01608 -0.01928 0.01961 + D127 -0.04696 0.00139 0.00189 0.02159 0.02345 -0.02350 + D128 3.07313 0.00225 0.01023 0.02436 0.03458 3.10771 + D129 3.13095 -0.00023 -0.00574 0.01036 0.00458 3.13553 + D130 -0.03214 0.00063 0.00260 0.01313 0.01570 -0.01644 + D131 2.39413 0.00052 -0.00167 -0.07214 -0.07381 2.32032 + D132 -1.80138 0.00055 -0.00021 -0.07495 -0.07516 -1.87654 + D133 0.29850 0.00010 -0.00194 -0.07517 -0.07711 0.22139 + D134 -0.72488 -0.00040 -0.01040 -0.07508 -0.08548 -0.81036 + D135 1.36279 -0.00037 -0.00894 -0.07789 -0.08683 1.27596 + D136 -2.82051 -0.00081 -0.01068 -0.07811 -0.08879 -2.90930 + Item Value Threshold Converged? + Maximum Force 0.041866 0.000450 NO + RMS Force 0.004942 0.000300 NO + Maximum Displacement 1.302024 0.001800 NO + RMS Displacement 0.316241 0.001200 NO + Predicted change in Energy=-3.584437D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.600303 -2.148060 1.730988 + 2 6 0 1.195627 -3.294732 1.214010 + 3 6 0 1.816880 -3.253795 -0.024964 + 4 6 0 1.840691 -2.079648 -0.776920 + 5 6 0 1.194085 -0.969071 -0.254176 + 6 6 0 0.589606 -0.969956 0.993097 + 7 1 0 0.134886 -2.163314 2.710212 + 8 1 0 1.193147 -4.213722 1.789040 + 9 1 0 2.311929 -4.129749 -0.427838 + 10 1 0 0.113166 -0.084633 1.392070 + 11 53 0 1.156333 0.779620 -1.481052 + 12 6 0 2.621626 -2.001302 -2.075883 + 13 8 0 2.716176 -0.823410 -2.543835 + 14 8 0 3.093176 -3.035228 -2.552221 + 15 6 0 -0.456901 1.682229 -0.444317 + 16 6 0 -1.743158 1.339027 -0.582035 + 17 6 0 -2.784402 1.996147 0.249110 + 18 6 0 -3.937869 2.527748 -0.333426 + 19 6 0 -2.614681 2.081184 1.632042 + 20 6 0 -4.895684 3.150374 0.454516 + 21 1 0 -4.080115 2.459925 -1.406214 + 22 6 0 -3.580835 2.697288 2.419997 + 23 1 0 -1.731609 1.651762 2.092354 + 24 6 0 -4.721419 3.233881 1.833609 + 25 1 0 -5.782243 3.569237 -0.008720 + 26 1 0 -3.442778 2.751759 3.494184 + 27 1 0 -5.475634 3.712816 2.448442 + 28 6 0 -4.878046 -0.619746 -1.247165 + 29 6 0 -3.543326 -0.744245 -0.875718 + 30 6 0 -3.190881 -1.593573 0.172236 + 31 6 0 -4.176638 -2.288806 0.857616 + 32 6 0 -5.523283 -2.174311 0.499537 + 33 6 0 -5.855142 -1.337020 -0.565196 + 34 1 0 -5.157659 0.037606 -2.062563 + 35 1 0 -2.149022 -1.713739 0.449423 + 36 1 0 -3.895016 -2.942199 1.677628 + 37 1 0 -6.893450 -1.236820 -0.865397 + 38 16 0 -2.279578 0.133644 -1.785027 + 39 1 0 -0.161266 2.493258 0.210953 + 40 6 0 -6.581867 -2.932060 1.252322 + 41 1 0 -6.821037 -2.427378 2.193440 + 42 1 0 -7.502525 -3.009723 0.669775 + 43 1 0 -6.242712 -3.941859 1.497973 + 44 16 0 4.763737 2.801449 -0.329111 + 45 6 0 4.412961 1.459211 0.769261 + 46 6 0 4.817923 0.142494 0.490949 + 47 6 0 3.727192 1.651937 1.983699 + 48 6 0 4.585039 -0.900185 1.383994 + 49 1 0 5.329823 -0.066737 -0.442105 + 50 6 0 3.499952 0.606943 2.872030 + 51 1 0 3.386951 2.649900 2.243864 + 52 6 0 3.935847 -0.692441 2.601141 + 53 1 0 4.932878 -1.898205 1.129548 + 54 1 0 2.984105 0.811515 3.807308 + 55 6 0 3.721234 -1.807004 3.591763 + 56 1 0 4.000885 -1.493126 4.602103 + 57 1 0 2.673122 -2.118297 3.628556 + 58 1 0 4.318160 -2.685517 3.333643 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1441047 0.0627408 0.0584870 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 4985.6823882420 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 4985.6298058703 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 4985.6203164240 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.03D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.74D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999015 0.043822 0.004103 0.005705 Ang= 5.09 deg. + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.991948 0.126354 0.008450 0.001227 Ang= 14.55 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 73359075. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 4937. + Iteration 1 A*A^-1 deviation from orthogonality is 6.89D-15 for 4936 1509. + Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 4937. + Iteration 1 A^-1*A deviation from orthogonality is 1.82D-11 for 2456 1983. + Error on total polarization charges = 0.06672 + SCF Done: E(RwB97XD) = -8986.05650445 A.U. after 17 cycles + NFock= 17 Conv=0.56D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.95 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000859631 -0.000742077 0.000237167 + 2 6 0.000362303 0.001589088 0.000303714 + 3 6 0.000829103 -0.000189202 -0.000189351 + 4 6 0.001002969 0.001542556 0.001936026 + 5 6 -0.000619094 0.000599881 0.000607976 + 6 6 -0.001071109 -0.000321243 -0.001215990 + 7 1 0.000092452 -0.000115643 -0.000130086 + 8 1 0.000022850 0.000052985 0.000030638 + 9 1 -0.000005024 -0.000056064 -0.000344713 + 10 1 -0.000496408 0.000802539 -0.000605454 + 11 53 -0.002540363 -0.000879290 0.001648074 + 12 6 -0.001123720 0.000831057 -0.001122916 + 13 8 0.000948182 -0.003370207 -0.001378464 + 14 8 0.000840541 0.000401453 -0.001039322 + 15 6 0.002232946 0.001409795 0.001239154 + 16 6 -0.000170189 -0.001465066 0.000231151 + 17 6 0.000420715 0.000263461 0.000056630 + 18 6 -0.000027522 -0.000005886 -0.000222577 + 19 6 0.000068334 -0.000088887 0.000197293 + 20 6 0.000026796 0.000032051 0.000006608 + 21 1 -0.000038734 0.000113749 -0.000030510 + 22 6 -0.000049620 0.000059645 -0.000025925 + 23 1 0.000128324 -0.000297240 0.000026402 + 24 6 0.000068503 -0.000004522 0.000016272 + 25 1 0.000021953 -0.000000972 0.000023376 + 26 1 0.000037991 -0.000011789 0.000018052 + 27 1 0.000011317 -0.000005129 0.000024759 + 28 6 0.000015745 0.000151058 -0.000006148 + 29 6 -0.000194733 -0.000205399 -0.000144683 + 30 6 0.000493341 0.000409284 0.000044642 + 31 6 -0.000205448 0.000022036 -0.000065691 + 32 6 0.000150943 -0.000395120 0.000224249 + 33 6 -0.000094715 0.000077033 -0.000132266 + 34 1 -0.000074769 -0.000038361 0.000006472 + 35 1 0.000159039 0.000400002 -0.000126265 + 36 1 0.000058628 -0.000182486 -0.000023105 + 37 1 0.000016594 -0.000061813 0.000054360 + 38 16 0.001155380 -0.000228413 -0.000044620 + 39 1 0.000069950 -0.000328858 0.000162859 + 40 6 -0.000281482 -0.000649257 -0.000122191 + 41 1 0.000036303 0.000388907 0.000113665 + 42 1 0.000098594 0.000317233 0.000030638 + 43 1 0.000070365 0.000293698 -0.000056835 + 44 16 0.000198785 0.000463352 0.000742321 + 45 6 -0.000082143 0.000071407 -0.001626685 + 46 6 -0.001064889 0.000204223 0.001183704 + 47 6 -0.000188191 0.000218807 0.000556040 + 48 6 0.000101331 -0.000101486 0.000163352 + 49 1 0.000550027 -0.000271546 -0.000214576 + 50 6 -0.000021113 0.000177158 -0.000514477 + 51 1 -0.000214387 -0.000117204 -0.000152641 + 52 6 0.000154684 -0.000275779 -0.000189340 + 53 1 -0.000212963 -0.000182333 0.000073258 + 54 1 -0.000141443 0.000077645 0.000000002 + 55 6 0.000017068 -0.000258087 -0.000401229 + 56 1 0.000147678 -0.000173233 0.000164008 + 57 1 -0.000587591 0.000135174 0.000050531 + 58 1 -0.000244453 -0.000082684 -0.000047334 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003370207 RMS 0.000632110 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.015894996 RMS 0.001376984 + Search for a local minimum. + Step number 27 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 24 26 25 27 + DE= -2.84D-03 DEPred=-3.58D-03 R= 7.92D-01 + TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 1.9749D+00 1.4191D+00 + Trust test= 7.92D-01 RLast= 4.73D-01 DXMaxT set to 1.42D+00 + ITU= 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 + ITU= 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00006 0.00003 0.00025 0.00315 0.00473 + Eigenvalues --- 0.00813 0.00874 0.01044 0.01337 0.01541 + Eigenvalues --- 0.01601 0.01638 0.01670 0.01739 0.01760 + Eigenvalues --- 0.01776 0.01782 0.01805 0.01840 0.01841 + Eigenvalues --- 0.01945 0.02053 0.02068 0.02092 0.02197 + Eigenvalues --- 0.02236 0.02304 0.02358 0.02381 0.02398 + Eigenvalues --- 0.02429 0.02490 0.02537 0.02562 0.02583 + Eigenvalues --- 0.02605 0.02666 0.02669 0.02719 0.02775 + Eigenvalues --- 0.02852 0.02874 0.02907 0.02938 0.02960 + Eigenvalues --- 0.03209 0.03311 0.03862 0.04871 0.05561 + Eigenvalues --- 0.05608 0.05757 0.05766 0.06182 0.08127 + Eigenvalues --- 0.09678 0.09811 0.10312 0.10746 0.11052 + Eigenvalues --- 0.11163 0.11287 0.11357 0.11377 0.11497 + Eigenvalues --- 0.11775 0.11791 0.11889 0.12006 0.12057 + Eigenvalues --- 0.12111 0.12182 0.12206 0.12294 0.12555 + Eigenvalues --- 0.12592 0.12651 0.12682 0.14111 0.14250 + Eigenvalues --- 0.14331 0.14514 0.14643 0.14667 0.16253 + Eigenvalues --- 0.17047 0.17177 0.17406 0.17762 0.17959 + Eigenvalues --- 0.18176 0.18242 0.19035 0.19131 0.19279 + Eigenvalues --- 0.19338 0.19425 0.19518 0.19523 0.19637 + Eigenvalues --- 0.19937 0.20175 0.20752 0.21832 0.23372 + Eigenvalues --- 0.24580 0.25642 0.26527 0.26932 0.27081 + Eigenvalues --- 0.28664 0.28827 0.29570 0.32336 0.32399 + Eigenvalues --- 0.32895 0.33522 0.33667 0.33988 0.34176 + Eigenvalues --- 0.34522 0.34645 0.35373 0.35473 0.35728 + Eigenvalues --- 0.35764 0.35823 0.35992 0.36019 0.36028 + Eigenvalues --- 0.36066 0.36103 0.36122 0.36154 0.36254 + Eigenvalues --- 0.36263 0.36287 0.36356 0.36394 0.36570 + Eigenvalues --- 0.37463 0.38391 0.39434 0.41202 0.41463 + Eigenvalues --- 0.42023 0.42253 0.42592 0.42743 0.43252 + Eigenvalues --- 0.46222 0.46577 0.47016 0.47618 0.47715 + Eigenvalues --- 0.47847 0.47893 0.48039 0.50452 0.50959 + Eigenvalues --- 0.51431 0.51714 0.54122 0.58238 0.61541 + Eigenvalues --- 0.71780 0.79892 2.08317 + RFO step: Lambda=-2.56394887D-03 EMin=-5.82888152D-05 + Quartic linear search produced a step of -0.04271. + Iteration 1 RMS(Cart)= 0.19809060 RMS(Int)= 0.00656073 + Iteration 2 RMS(Cart)= 0.02698318 RMS(Int)= 0.00019840 + Iteration 3 RMS(Cart)= 0.00022781 RMS(Int)= 0.00015994 + Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00015994 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62973 -0.00071 -0.00031 -0.00007 -0.00039 2.62934 + R2 2.62701 -0.00031 0.00006 0.00097 0.00103 2.62804 + R3 2.04904 -0.00019 0.00001 -0.00000 0.00001 2.04905 + R4 2.62031 0.00118 0.00025 -0.00024 0.00000 2.62031 + R5 2.04859 0.00001 -0.00000 -0.00002 -0.00002 2.04857 + R6 2.63522 0.00008 -0.00009 -0.00126 -0.00135 2.63387 + R7 2.04813 -0.00002 -0.00004 0.00033 0.00029 2.04842 + R8 2.62171 0.00031 0.00005 -0.00041 -0.00035 2.62136 + R9 2.86797 0.00408 0.00104 -0.00288 -0.00183 2.86614 + R10 2.61922 -0.00087 -0.00020 -0.00098 -0.00116 2.61806 + R11 4.03737 -0.00307 -0.00121 0.00273 0.00153 4.03890 + R12 2.04403 0.00102 0.00002 -0.00020 -0.00018 2.04385 + R13 4.00517 -0.00220 -0.00082 0.00492 0.00410 4.00927 + R14 8.11221 -0.00147 0.00372 0.16682 0.17053 8.28275 + R15 2.40177 -0.00013 -0.00023 0.00557 0.00534 2.40711 + R16 2.32848 -0.00048 -0.00001 -0.00288 -0.00290 2.32558 + R17 2.52914 -0.00183 0.00012 -0.00092 -0.00080 2.52833 + R18 2.04802 -0.00026 -0.00009 0.00076 0.00067 2.04869 + R19 2.80724 -0.00027 -0.00009 0.00109 0.00101 2.80825 + R20 3.37404 -0.00101 0.00008 0.00096 0.00103 3.37507 + R21 2.64051 0.00010 0.00009 -0.00055 -0.00046 2.64004 + R22 2.63787 -0.00009 0.00003 -0.00017 -0.00014 2.63772 + R23 2.62252 0.00010 0.00000 0.00020 0.00020 2.62272 + R24 2.04903 -0.00004 -0.00000 -0.00004 -0.00005 2.04898 + R25 2.62795 -0.00008 -0.00001 0.00006 0.00006 2.62801 + R26 2.04938 0.00019 -0.00001 0.00003 0.00002 2.04940 + R27 2.63157 0.00014 0.00002 -0.00023 -0.00021 2.63136 + R28 2.04931 -0.00003 0.00000 -0.00000 0.00000 2.04931 + R29 2.62714 -0.00004 0.00000 -0.00004 -0.00004 2.62710 + R30 2.04920 0.00002 0.00001 0.00007 0.00008 2.04928 + R31 2.04949 -0.00001 -0.00000 0.00008 0.00007 2.04957 + R32 2.62866 0.00007 -0.00003 0.00112 0.00109 2.62975 + R33 2.62820 0.00011 0.00008 -0.00093 -0.00085 2.62735 + R34 2.04856 0.00002 0.00003 -0.00013 -0.00010 2.04846 + R35 2.63465 0.00001 0.00001 -0.00046 -0.00046 2.63419 + R36 3.37759 -0.00021 0.00005 0.00099 0.00104 3.37862 + R37 2.62176 -0.00000 -0.00007 0.00101 0.00094 2.62270 + R38 2.04993 0.00007 -0.00005 -0.00028 -0.00033 2.04960 + R39 2.64209 -0.00003 0.00004 -0.00084 -0.00080 2.64129 + R40 2.05160 0.00001 0.00001 -0.00003 -0.00002 2.05158 + R41 2.63537 0.00021 -0.00002 0.00055 0.00053 2.63590 + R42 2.84180 0.00007 -0.00000 -0.00017 -0.00018 2.84163 + R43 2.05124 -0.00003 0.00000 -0.00008 -0.00008 2.05116 + R44 2.06803 0.00041 0.00010 0.00074 0.00084 2.06887 + R45 2.06405 -0.00016 -0.00006 -0.00037 -0.00043 2.06362 + R46 2.06583 -0.00020 -0.00005 -0.00027 -0.00032 2.06551 + R47 3.34383 -0.00065 -0.00040 0.00211 0.00170 3.34554 + R48 2.65585 0.00060 -0.00016 -0.00138 -0.00155 2.65431 + R49 2.66061 0.00018 0.00024 0.00115 0.00139 2.66200 + R50 2.63137 -0.00034 0.00009 0.00177 0.00187 2.63324 + R51 2.04964 0.00047 0.00003 0.00064 0.00068 2.05032 + R52 2.62718 -0.00022 -0.00019 -0.00166 -0.00185 2.62533 + R53 2.05223 -0.00001 -0.00001 0.00002 0.00001 2.05224 + R54 2.63619 -0.00047 -0.00009 -0.00141 -0.00150 2.63469 + R55 2.05431 0.00016 0.00002 -0.00034 -0.00032 2.05399 + R56 2.64007 0.00049 0.00030 0.00040 0.00071 2.64077 + R57 2.05511 0.00009 0.00001 0.00007 0.00009 2.05520 + R58 2.84693 -0.00015 0.00008 -0.00083 -0.00076 2.84618 + R59 2.06794 0.00002 0.00000 0.00063 0.00063 2.06857 + R60 2.06732 0.00058 -0.00011 -0.00003 -0.00014 2.06719 + R61 2.06554 -0.00003 0.00001 -0.00030 -0.00029 2.06525 + A1 2.09949 -0.00028 0.00004 0.00197 0.00201 2.10150 + A2 2.10311 0.00014 0.00005 -0.00123 -0.00118 2.10194 + A3 2.08057 0.00015 -0.00009 -0.00073 -0.00082 2.07974 + A4 2.09357 0.00029 -0.00001 -0.00119 -0.00121 2.09236 + A5 2.09496 -0.00019 0.00003 0.00032 0.00035 2.09531 + A6 2.09441 -0.00009 -0.00002 0.00086 0.00085 2.09525 + A7 2.11102 0.00030 0.00000 -0.00160 -0.00159 2.10943 + A8 2.10938 0.00021 0.00049 0.00110 0.00159 2.11098 + A9 2.06265 -0.00051 -0.00049 0.00048 -0.00001 2.06264 + A10 2.05203 -0.00165 -0.00012 0.00378 0.00368 2.05571 + A11 2.11038 -0.00122 0.00015 -0.00306 -0.00293 2.10745 + A12 2.11881 0.00286 0.00004 -0.00043 -0.00041 2.11840 + A13 2.14340 0.00163 0.00013 -0.00234 -0.00226 2.14114 + A14 2.03428 0.00233 -0.00036 -0.01107 -0.01153 2.02274 + A15 2.10549 -0.00395 0.00023 0.01354 0.01366 2.11915 + A16 2.06558 -0.00025 -0.00006 -0.00065 -0.00068 2.06490 + A17 2.09583 0.00050 -0.00024 -0.00066 -0.00091 2.09492 + A18 2.12176 -0.00025 0.00030 0.00130 0.00159 2.12335 + A19 1.65201 -0.00355 0.00248 -0.00247 0.00087 1.65288 + A20 1.78907 -0.00311 0.00137 0.02936 0.02935 1.81843 + A21 1.88367 -0.00292 0.00337 -0.17333 -0.16948 1.71419 + A22 1.98368 0.00514 0.00091 0.00147 0.00238 1.98606 + A23 2.07656 -0.00126 0.00016 0.00329 0.00344 2.08000 + A24 2.22289 -0.00388 -0.00107 -0.00481 -0.00588 2.21701 + A25 2.17972 -0.00082 -0.00253 0.01672 0.01411 2.19382 + A26 1.98977 0.00021 0.00174 -0.00920 -0.00754 1.98222 + A27 2.11330 0.00064 0.00080 -0.00825 -0.00753 2.10577 + A28 2.09744 -0.00166 0.00026 -0.00245 -0.00219 2.09524 + A29 2.13080 -0.00010 -0.00044 0.00023 -0.00021 2.13060 + A30 2.05445 0.00180 0.00018 0.00230 0.00248 2.05694 + A31 2.11023 0.00116 0.00019 -0.00055 -0.00036 2.10986 + A32 2.08981 -0.00138 -0.00018 0.00068 0.00050 2.09030 + A33 2.08314 0.00022 -0.00002 -0.00010 -0.00012 2.08302 + A34 2.09870 -0.00030 -0.00002 0.00007 0.00005 2.09875 + A35 2.09090 0.00026 0.00002 0.00028 0.00030 2.09120 + A36 2.09355 0.00004 0.00000 -0.00035 -0.00035 2.09320 + A37 2.09886 0.00004 0.00002 0.00016 0.00018 2.09904 + A38 2.08908 -0.00028 -0.00003 0.00014 0.00011 2.08920 + A39 2.09514 0.00024 0.00001 -0.00028 -0.00028 2.09486 + A40 2.09765 0.00008 0.00002 0.00010 0.00012 2.09777 + A41 2.08863 -0.00003 -0.00002 0.00022 0.00020 2.08883 + A42 2.09691 -0.00005 0.00000 -0.00033 -0.00033 2.09658 + A43 2.09671 -0.00011 -0.00000 -0.00005 -0.00005 2.09666 + A44 2.08872 0.00001 0.00001 -0.00029 -0.00028 2.08844 + A45 2.09773 0.00009 -0.00001 0.00035 0.00034 2.09807 + A46 2.09121 0.00007 0.00000 -0.00018 -0.00017 2.09103 + A47 2.09541 -0.00001 -0.00001 0.00013 0.00012 2.09553 + A48 2.09656 -0.00006 0.00000 0.00005 0.00005 2.09662 + A49 2.09095 -0.00017 -0.00008 0.00091 0.00083 2.09178 + A50 2.09742 0.00016 0.00015 -0.00014 0.00002 2.09744 + A51 2.09480 0.00002 -0.00008 -0.00077 -0.00085 2.09395 + A52 2.09186 0.00018 0.00000 -0.00106 -0.00107 2.09079 + A53 2.09281 0.00088 0.00018 0.00012 0.00029 2.09310 + A54 2.09772 -0.00104 -0.00017 0.00118 0.00100 2.09872 + A55 2.09092 -0.00005 0.00007 0.00026 0.00032 2.09124 + A56 2.09710 -0.00011 -0.00017 0.00041 0.00025 2.09735 + A57 2.09516 0.00016 0.00010 -0.00067 -0.00057 2.09459 + A58 2.11390 0.00003 -0.00002 0.00027 0.00025 2.11414 + A59 2.08336 -0.00010 -0.00008 -0.00006 -0.00014 2.08322 + A60 2.08585 0.00008 0.00010 -0.00019 -0.00009 2.08575 + A61 2.06451 0.00000 -0.00004 -0.00018 -0.00023 2.06429 + A62 2.10428 0.00006 0.00001 0.00070 0.00071 2.10499 + A63 2.11438 -0.00007 0.00002 -0.00056 -0.00055 2.11383 + A64 2.11394 0.00002 0.00007 -0.00021 -0.00014 2.11380 + A65 2.08152 0.00004 0.00001 0.00029 0.00029 2.08181 + A66 2.08771 -0.00007 -0.00008 -0.00007 -0.00015 2.08756 + A67 1.77342 -0.00392 0.00018 0.00031 0.00048 1.77390 + A68 1.93046 -0.00017 -0.00015 -0.00259 -0.00275 1.92771 + A69 1.94141 0.00014 0.00017 0.00054 0.00071 1.94212 + A70 1.93857 0.00008 0.00000 0.00138 0.00138 1.93995 + A71 1.88309 -0.00011 -0.00007 -0.00105 -0.00112 1.88197 + A72 1.87606 -0.00007 -0.00010 -0.00073 -0.00082 1.87524 + A73 1.89196 0.00013 0.00014 0.00242 0.00256 1.89452 + A74 1.20544 -0.01589 -0.00274 -0.03387 -0.03662 1.16883 + A75 2.13014 0.00025 0.00063 0.00446 0.00509 2.13523 + A76 2.12721 0.00012 -0.00055 -0.00454 -0.00510 2.12211 + A77 2.02573 -0.00034 -0.00008 0.00014 0.00006 2.02579 + A78 2.12510 0.00044 0.00000 -0.00052 -0.00052 2.12458 + A79 2.07954 -0.00024 -0.00001 0.00138 0.00136 2.08090 + A80 2.07854 -0.00020 -0.00000 -0.00088 -0.00089 2.07765 + A81 2.12690 -0.00006 0.00006 0.00017 0.00023 2.12713 + A82 2.07719 -0.00012 -0.00008 -0.00062 -0.00069 2.07650 + A83 2.07881 0.00020 0.00001 0.00049 0.00050 2.07932 + A84 2.12456 -0.00027 0.00007 -0.00019 -0.00011 2.12445 + A85 2.07581 0.00018 -0.00001 -0.00032 -0.00034 2.07547 + A86 2.08270 0.00010 -0.00006 0.00049 0.00043 2.08313 + A87 2.12259 0.00005 -0.00005 -0.00038 -0.00041 2.12217 + A88 2.07792 -0.00007 0.00001 0.00035 0.00035 2.07827 + A89 2.08255 0.00003 0.00003 0.00004 0.00007 2.08262 + A90 2.04079 0.00019 -0.00009 0.00052 0.00041 2.04121 + A91 2.12920 -0.00057 0.00008 0.00149 0.00153 2.13073 + A92 2.11314 0.00038 0.00001 -0.00216 -0.00220 2.11094 + A93 1.93745 0.00033 0.00001 -0.00097 -0.00095 1.93649 + A94 1.94885 -0.00027 0.00026 0.00019 0.00045 1.94930 + A95 1.94072 -0.00005 -0.00012 -0.00035 -0.00048 1.94024 + A96 1.87067 0.00003 -0.00003 -0.00031 -0.00034 1.87034 + A97 1.88494 -0.00007 -0.00004 -0.00116 -0.00121 1.88373 + A98 1.87807 0.00002 -0.00010 0.00267 0.00257 1.88064 + D1 0.03413 -0.00052 -0.00013 -0.00236 -0.00251 0.03162 + D2 -3.13130 -0.00027 -0.00032 -0.00288 -0.00322 -3.13451 + D3 -3.11341 -0.00008 0.00016 0.00154 0.00171 -3.11170 + D4 0.00435 0.00016 -0.00003 0.00102 0.00101 0.00536 + D5 -0.01008 0.00041 0.00101 0.00747 0.00851 -0.00157 + D6 3.12588 0.00044 0.00034 0.00741 0.00781 3.13368 + D7 3.13738 -0.00002 0.00072 0.00362 0.00434 -3.14146 + D8 -0.00985 0.00001 0.00005 0.00356 0.00364 -0.00621 + D9 -0.01537 0.00012 -0.00075 -0.00363 -0.00440 -0.01977 + D10 3.10802 0.00032 -0.00011 -0.00476 -0.00486 3.10316 + D11 -3.13314 -0.00012 -0.00057 -0.00311 -0.00369 -3.13683 + D12 -0.00975 0.00008 0.00007 -0.00423 -0.00414 -0.01389 + D13 -0.02643 0.00040 0.00072 0.00418 0.00493 -0.02149 + D14 3.04880 0.00032 0.00201 0.00889 0.01096 3.05976 + D15 3.13289 0.00020 0.00009 0.00527 0.00536 3.13825 + D16 -0.07506 0.00012 0.00139 0.00997 0.01139 -0.06367 + D17 0.05192 -0.00048 0.00021 0.00117 0.00135 0.05327 + D18 -3.08355 -0.00133 0.00046 -0.02402 -0.02338 -3.10693 + D19 -3.02297 -0.00023 -0.00110 -0.00346 -0.00462 -3.02759 + D20 0.12474 -0.00109 -0.00085 -0.02864 -0.02935 0.09540 + D21 -2.96771 -0.00006 -0.00425 -0.07302 -0.07727 -3.04498 + D22 0.16405 -0.00053 -0.00392 -0.07840 -0.08232 0.08173 + D23 0.10496 -0.00033 -0.00290 -0.06798 -0.07087 0.03409 + D24 -3.04646 -0.00080 -0.00257 -0.07336 -0.07593 -3.12239 + D25 -0.03402 0.00006 -0.00106 -0.00689 -0.00795 -0.04197 + D26 3.11330 0.00002 -0.00037 -0.00682 -0.00723 3.10607 + D27 3.10121 0.00097 -0.00133 0.01921 0.01803 3.11923 + D28 -0.03466 0.00093 -0.00064 0.01927 0.01875 -0.01591 + D29 2.81249 0.00507 0.00076 0.19196 0.19294 3.00544 + D30 -1.55896 0.00059 0.00536 0.01633 0.02151 -1.53745 + D31 -0.32312 0.00421 0.00101 0.16742 0.16861 -0.15451 + D32 1.58861 -0.00027 0.00561 -0.00822 -0.00282 1.58579 + D33 -1.34854 -0.00131 0.00146 -0.04738 -0.04515 -1.39369 + D34 1.82332 -0.00209 -0.00036 -0.01952 -0.01909 1.80423 + D35 3.10633 0.00375 -0.00184 -0.04841 -0.05104 3.05530 + D36 -0.00500 0.00297 -0.00365 -0.02054 -0.02497 -0.02997 + D37 -0.18398 0.00263 0.00234 0.04425 0.04757 -0.13641 + D38 1.54659 -0.00317 0.00678 0.00425 0.01006 1.55664 + D39 3.08742 -0.00080 -0.00234 0.04300 0.04065 3.12807 + D40 -0.08867 0.00029 -0.00200 0.04587 0.04386 -0.04482 + D41 -0.08646 0.00002 -0.00041 0.01331 0.01291 -0.07354 + D42 3.02064 0.00112 -0.00006 0.01617 0.01612 3.03676 + D43 2.27553 0.00020 0.00223 -0.02579 -0.02355 2.25198 + D44 -0.87054 0.00022 0.00200 -0.01888 -0.01688 -0.88741 + D45 -0.83305 -0.00081 0.00191 -0.02849 -0.02658 -0.85962 + D46 2.30407 -0.00079 0.00168 -0.02158 -0.01990 2.28417 + D47 2.46334 -0.00069 -0.00165 0.01733 0.01568 2.47902 + D48 -0.71194 0.00031 -0.00131 0.02004 0.01873 -0.69321 + D49 -3.13052 0.00003 -0.00006 0.00555 0.00548 -3.12504 + D50 0.00247 -0.00001 -0.00010 0.00525 0.00515 0.00763 + D51 0.01553 0.00001 0.00017 -0.00134 -0.00117 0.01436 + D52 -3.13466 -0.00002 0.00013 -0.00163 -0.00150 -3.13616 + D53 3.13848 -0.00003 -0.00003 -0.00459 -0.00462 3.13387 + D54 -0.01824 -0.00006 -0.00007 -0.00335 -0.00342 -0.02166 + D55 -0.00751 -0.00001 -0.00025 0.00221 0.00196 -0.00556 + D56 3.11894 -0.00004 -0.00029 0.00345 0.00316 3.12210 + D57 -0.01465 -0.00001 0.00002 -0.00025 -0.00022 -0.01487 + D58 3.12999 -0.00001 -0.00000 -0.00030 -0.00030 3.12969 + D59 3.13555 0.00003 0.00006 0.00004 0.00010 3.13566 + D60 -0.00299 0.00003 0.00003 -0.00001 0.00002 -0.00296 + D61 -0.00140 0.00000 0.00014 -0.00150 -0.00136 -0.00276 + D62 3.13391 -0.00000 0.00010 -0.00020 -0.00010 3.13381 + D63 -3.12780 0.00003 0.00018 -0.00275 -0.00257 -3.13037 + D64 0.00751 0.00002 0.00014 -0.00145 -0.00131 0.00620 + D65 0.00562 -0.00000 -0.00014 0.00097 0.00083 0.00645 + D66 -3.13172 0.00001 -0.00005 0.00012 0.00007 -3.13165 + D67 -3.13904 0.00000 -0.00011 0.00102 0.00091 -3.13813 + D68 0.00680 0.00001 -0.00002 0.00017 0.00015 0.00695 + D69 0.00240 0.00000 0.00005 -0.00009 -0.00004 0.00236 + D70 3.13974 -0.00000 -0.00004 0.00076 0.00072 3.14046 + D71 -3.13288 0.00001 0.00010 -0.00140 -0.00130 -3.13418 + D72 0.00446 0.00000 0.00001 -0.00055 -0.00054 0.00392 + D73 0.00718 -0.00008 -0.00032 0.00601 0.00569 0.01287 + D74 3.10589 0.00031 -0.00014 0.01241 0.01226 3.11815 + D75 -3.13941 -0.00012 -0.00037 0.00509 0.00473 -3.13468 + D76 -0.04070 0.00028 -0.00019 0.01149 0.01130 -0.02940 + D77 0.01127 0.00005 0.00032 -0.00290 -0.00258 0.00869 + D78 -3.13664 -0.00004 -0.00008 -0.00205 -0.00214 -3.13878 + D79 -3.12533 0.00008 0.00036 -0.00198 -0.00162 -3.12695 + D80 0.00994 -0.00001 -0.00004 -0.00114 -0.00118 0.00876 + D81 -0.02362 0.00014 0.00024 -0.00293 -0.00269 -0.02631 + D82 3.11431 0.00033 0.00095 -0.00475 -0.00380 3.11051 + D83 -3.12221 -0.00031 0.00005 -0.00932 -0.00926 -3.13148 + D84 0.01572 -0.00011 0.00076 -0.01114 -0.01038 0.00534 + D85 1.94128 0.00078 0.00299 -0.04023 -0.03724 1.90404 + D86 -1.24334 0.00120 0.00317 -0.03387 -0.03069 -1.27403 + D87 0.02209 -0.00016 -0.00015 -0.00335 -0.00350 0.01859 + D88 -3.13314 0.00000 0.00017 -0.00202 -0.00185 -3.13500 + D89 -3.11585 -0.00035 -0.00086 -0.00153 -0.00239 -3.11824 + D90 0.01211 -0.00019 -0.00055 -0.00020 -0.00075 0.01136 + D91 -0.00387 0.00012 0.00014 0.00639 0.00653 0.00266 + D92 -3.14003 0.00032 0.00042 0.01410 0.01452 -3.12551 + D93 -3.13181 -0.00004 -0.00018 0.00506 0.00489 -3.12692 + D94 0.01522 0.00016 0.00011 0.01276 0.01287 0.02810 + D95 -0.01288 -0.00006 -0.00022 -0.00325 -0.00347 -0.01635 + D96 3.13505 0.00003 0.00018 -0.00409 -0.00392 3.13113 + D97 3.12324 -0.00027 -0.00050 -0.01099 -0.01149 3.11174 + D98 -0.01201 -0.00018 -0.00011 -0.01184 -0.01195 -0.02396 + D99 1.38237 -0.00012 -0.00088 -0.01181 -0.01269 1.36968 + D100 -2.80843 -0.00029 -0.00096 -0.01449 -0.01545 -2.82388 + D101 -0.69936 0.00004 -0.00066 -0.01010 -0.01076 -0.71012 + D102 -1.75363 0.00009 -0.00059 -0.00388 -0.00447 -1.75810 + D103 0.33876 -0.00007 -0.00067 -0.00657 -0.00724 0.33152 + D104 2.44783 0.00025 -0.00037 -0.00218 -0.00255 2.44529 + D105 1.49155 -0.00102 -0.00332 -0.01359 -0.01691 1.47464 + D106 -1.66591 0.00086 -0.00356 -0.00921 -0.01278 -1.67869 + D107 3.09666 0.00205 -0.00154 -0.00100 -0.00253 3.09413 + D108 -0.03967 0.00154 -0.00092 0.00424 0.00333 -0.03634 + D109 -0.02994 0.00027 -0.00130 -0.00510 -0.00640 -0.03634 + D110 3.11691 -0.00023 -0.00068 0.00014 -0.00053 3.11638 + D111 -3.09463 -0.00195 0.00145 0.00210 0.00356 -3.09107 + D112 0.02141 -0.00125 0.00121 0.00401 0.00523 0.02664 + D113 0.03199 -0.00018 0.00122 0.00627 0.00749 0.03948 + D114 -3.13515 0.00053 0.00098 0.00818 0.00916 -3.12599 + D115 0.00149 -0.00000 0.00031 -0.00031 0.00001 0.00150 + D116 -3.12375 -0.00049 0.00043 0.00104 0.00147 -3.12227 + D117 3.13783 0.00050 -0.00031 -0.00554 -0.00584 3.13199 + D118 0.01259 0.00001 -0.00019 -0.00420 -0.00438 0.00821 + D119 -0.00564 -0.00020 -0.00015 -0.00206 -0.00220 -0.00784 + D120 3.11855 0.00043 -0.00046 -0.00112 -0.00157 3.11698 + D121 -3.12166 -0.00090 0.00010 -0.00395 -0.00385 -3.12551 + D122 0.00253 -0.00027 -0.00022 -0.00301 -0.00323 -0.00069 + D123 0.02555 -0.00036 0.00080 0.00467 0.00547 0.03102 + D124 -3.10556 -0.00069 0.00074 0.02048 0.02124 -3.08432 + D125 -3.13246 0.00014 0.00068 0.00331 0.00399 -3.12847 + D126 0.01961 -0.00019 0.00062 0.01912 0.01976 0.03937 + D127 -0.02350 0.00045 -0.00088 -0.00350 -0.00439 -0.02789 + D128 3.10771 0.00077 -0.00082 -0.01914 -0.01994 3.08777 + D129 3.13553 -0.00018 -0.00056 -0.00445 -0.00502 3.13051 + D130 -0.01644 0.00013 -0.00050 -0.02008 -0.02057 -0.03701 + D131 2.32032 -0.00001 0.00304 -0.13408 -0.13104 2.18929 + D132 -1.87654 0.00007 0.00320 -0.13501 -0.13181 -2.00835 + D133 0.22139 -0.00011 0.00317 -0.13172 -0.12855 0.09284 + D134 -0.81036 -0.00035 0.00298 -0.11764 -0.11466 -0.92502 + D135 1.27596 -0.00027 0.00313 -0.11856 -0.11543 1.16053 + D136 -2.90930 -0.00045 0.00310 -0.11528 -0.11218 -3.02147 + Item Value Threshold Converged? + Maximum Force 0.015895 0.000450 NO + RMS Force 0.001377 0.000300 NO + Maximum Displacement 1.098926 0.001800 NO + RMS Displacement 0.220060 0.001200 NO + Predicted change in Energy=-1.630722D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.599706 -2.269971 1.735316 + 2 6 0 1.389691 -3.355543 1.370055 + 3 6 0 2.137728 -3.304212 0.203653 + 4 6 0 2.092768 -2.185052 -0.625864 + 5 6 0 1.257096 -1.140739 -0.258055 + 6 6 0 0.525703 -1.146824 0.918553 + 7 1 0 0.032788 -2.289511 2.659413 + 8 1 0 1.438007 -4.230800 2.007842 + 9 1 0 2.786239 -4.125414 -0.079311 + 10 1 0 -0.096027 -0.309403 1.204816 + 11 53 0 1.184857 0.516120 -1.606246 + 12 6 0 2.990332 -2.086517 -1.844482 + 13 8 0 2.921826 -0.964616 -2.443805 + 14 8 0 3.700670 -3.045321 -2.145478 + 15 6 0 -0.406624 1.491638 -0.597884 + 16 6 0 -1.704226 1.183894 -0.705578 + 17 6 0 -2.716135 1.942358 0.074908 + 18 6 0 -3.838766 2.491901 -0.549152 + 19 6 0 -2.545611 2.112826 1.449748 + 20 6 0 -4.765504 3.214587 0.189162 + 21 1 0 -3.981393 2.359783 -1.615855 + 22 6 0 -3.481374 2.828582 2.188691 + 23 1 0 -1.685709 1.673229 1.943158 + 24 6 0 -4.591431 3.381646 1.560555 + 25 1 0 -5.627846 3.646536 -0.306632 + 26 1 0 -3.342896 2.948807 3.257506 + 27 1 0 -5.321747 3.938959 2.137065 + 28 6 0 -4.924170 -0.647536 -1.207489 + 29 6 0 -3.595883 -0.835714 -0.837621 + 30 6 0 -3.289778 -1.636190 0.261764 + 31 6 0 -4.312494 -2.215352 0.999880 + 32 6 0 -5.652369 -2.029150 0.648226 + 33 6 0 -5.939378 -1.246061 -0.469820 + 34 1 0 -5.168889 -0.031506 -2.065206 + 35 1 0 -2.255530 -1.810405 0.538064 + 36 1 0 -4.065800 -2.832416 1.858374 + 37 1 0 -6.972051 -1.095234 -0.768132 + 38 16 0 -2.287122 -0.096569 -1.805797 + 39 1 0 -0.086749 2.335627 0.002682 + 40 6 0 -6.751905 -2.645242 1.468374 + 41 1 0 -6.927524 -2.057912 2.375449 + 42 1 0 -7.688933 -2.684726 0.908974 + 43 1 0 -6.490213 -3.659577 1.780363 + 44 16 0 4.453424 3.120030 -0.284439 + 45 6 0 4.158435 1.765488 0.816676 + 46 6 0 4.719425 0.494275 0.611240 + 47 6 0 3.352946 1.908705 1.963421 + 48 6 0 4.524188 -0.547747 1.515547 + 49 1 0 5.329423 0.320373 -0.269015 + 50 6 0 3.165245 0.866717 2.862916 + 51 1 0 2.883583 2.868070 2.160159 + 52 6 0 3.760392 -0.382882 2.670223 + 53 1 0 4.994702 -1.507950 1.320521 + 54 1 0 2.552474 1.034425 3.745626 + 55 6 0 3.603504 -1.480903 3.689131 + 56 1 0 3.890355 -1.133176 4.686649 + 57 1 0 2.568005 -1.827640 3.753555 + 58 1 0 4.228490 -2.342269 3.440465 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1424253 0.0630002 0.0584816 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 4983.5808440405 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 4983.5281704382 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 4983.5186188644 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.06D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.92D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999217 0.037626 0.009677 -0.007541 Ang= 4.54 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 73359075. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2066. + Iteration 1 A*A^-1 deviation from orthogonality is 5.62D-15 for 1388 873. + Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2066. + Iteration 1 A^-1*A deviation from orthogonality is 1.73D-14 for 2529 2490. + Error on total polarization charges = 0.06650 + SCF Done: E(RwB97XD) = -8986.05820423 A.U. after 18 cycles + NFock= 18 Conv=0.76D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.99 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000801654 -0.000552339 -0.000015177 + 2 6 0.000226829 0.001306851 0.000087301 + 3 6 0.000753765 -0.000072144 0.000494897 + 4 6 0.000497005 0.000731265 0.001088788 + 5 6 0.001557026 0.001015466 0.000155131 + 6 6 -0.001318157 -0.000641883 -0.000833165 + 7 1 0.000037862 -0.000029661 -0.000136994 + 8 1 0.000027734 0.000066035 0.000012945 + 9 1 -0.000140963 0.000081174 -0.000277650 + 10 1 -0.000529660 0.000763035 -0.000674621 + 11 53 -0.001649266 0.002803244 0.002130760 + 12 6 -0.000171038 0.000839594 -0.001181571 + 13 8 0.000578094 -0.004403804 -0.000430246 + 14 8 0.000178988 0.000160287 -0.000971736 + 15 6 0.000705241 0.000072102 0.000462329 + 16 6 -0.000537440 -0.001083700 0.000563387 + 17 6 0.000402319 0.000192509 0.000393083 + 18 6 -0.000060207 0.000007691 -0.000283483 + 19 6 -0.000002716 -0.000152275 0.000270207 + 20 6 -0.000004333 -0.000004014 0.000063428 + 21 1 0.000003544 0.000033862 -0.000077136 + 22 6 0.000032898 0.000006279 -0.000001559 + 23 1 0.000113801 -0.000330544 0.000027760 + 24 6 0.000071298 0.000066425 0.000024352 + 25 1 0.000008338 -0.000025062 0.000010266 + 26 1 0.000004796 0.000010237 -0.000003451 + 27 1 0.000015289 -0.000031777 0.000010861 + 28 6 0.000190697 -0.000017313 -0.000135057 + 29 6 -0.000563125 0.000142569 -0.000283183 + 30 6 0.000426468 0.000237035 0.000246688 + 31 6 0.000047079 -0.000165620 -0.000107196 + 32 6 0.000007633 0.000084732 -0.000000148 + 33 6 -0.000125776 -0.000111281 0.000053890 + 34 1 0.000009748 0.000031071 -0.000040909 + 35 1 0.000244419 0.000476139 -0.000191395 + 36 1 0.000104958 -0.000046971 -0.000021823 + 37 1 0.000006525 0.000031450 0.000035850 + 38 16 0.001143970 -0.000269639 -0.000265236 + 39 1 0.000432913 -0.000496199 -0.000126531 + 40 6 -0.000089243 -0.000274648 -0.000039263 + 41 1 0.000012988 0.000118881 0.000076780 + 42 1 0.000021291 0.000068800 0.000053766 + 43 1 0.000026241 0.000107980 -0.000040345 + 44 16 -0.000125249 -0.000661535 0.001181682 + 45 6 -0.000736126 0.000886748 -0.001733053 + 46 6 -0.000804725 0.000007421 0.001111335 + 47 6 -0.000207155 0.000083597 0.000227523 + 48 6 0.000349493 -0.000262539 -0.000079252 + 49 1 0.000257365 -0.000123392 -0.000277779 + 50 6 -0.000193186 0.000093475 -0.000346299 + 51 1 -0.000081039 -0.000099524 -0.000108705 + 52 6 0.000903919 0.000322925 -0.000338317 + 53 1 -0.000088985 -0.000265229 0.000098951 + 54 1 -0.000075961 0.000067009 0.000022907 + 55 6 -0.000615605 -0.000666246 -0.000200894 + 56 1 0.000213339 -0.000166658 0.000134459 + 57 1 -0.000381928 0.000200581 0.000144410 + 58 1 -0.000310337 -0.000162469 0.000038434 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004403804 RMS 0.000629591 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.014153884 RMS 0.001426007 + Search for a local minimum. + Step number 28 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 27 28 + DE= -1.70D-03 DEPred=-1.63D-03 R= 1.04D+00 + TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 2.3866D+00 1.5442D+00 + Trust test= 1.04D+00 RLast= 5.15D-01 DXMaxT set to 1.54D+00 + ITU= 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 + ITU= 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00006 0.00003 0.00043 0.00315 0.00438 + Eigenvalues --- 0.00803 0.00886 0.00994 0.01156 0.01521 + Eigenvalues --- 0.01620 0.01652 0.01692 0.01740 0.01753 + Eigenvalues --- 0.01768 0.01776 0.01782 0.01811 0.01846 + Eigenvalues --- 0.01880 0.02042 0.02072 0.02093 0.02183 + Eigenvalues --- 0.02258 0.02291 0.02376 0.02382 0.02422 + Eigenvalues --- 0.02442 0.02483 0.02540 0.02562 0.02569 + Eigenvalues --- 0.02613 0.02658 0.02665 0.02725 0.02769 + Eigenvalues --- 0.02852 0.02870 0.02907 0.02933 0.02939 + Eigenvalues --- 0.03158 0.03268 0.03576 0.04910 0.05560 + Eigenvalues --- 0.05609 0.05758 0.05765 0.06460 0.08113 + Eigenvalues --- 0.09636 0.09762 0.10307 0.10746 0.11048 + Eigenvalues --- 0.11156 0.11287 0.11359 0.11377 0.11499 + Eigenvalues --- 0.11775 0.11787 0.11887 0.12022 0.12046 + Eigenvalues --- 0.12107 0.12182 0.12206 0.12308 0.12549 + Eigenvalues --- 0.12591 0.12654 0.13019 0.13925 0.14252 + Eigenvalues --- 0.14325 0.14499 0.14570 0.14655 0.16244 + Eigenvalues --- 0.17067 0.17113 0.17405 0.17737 0.17959 + Eigenvalues --- 0.18172 0.18254 0.18997 0.19117 0.19283 + Eigenvalues --- 0.19338 0.19419 0.19523 0.19525 0.19639 + Eigenvalues --- 0.19929 0.20155 0.20758 0.21825 0.23298 + Eigenvalues --- 0.24036 0.25657 0.26519 0.26584 0.27043 + Eigenvalues --- 0.28658 0.28821 0.29368 0.32330 0.32398 + Eigenvalues --- 0.32836 0.33498 0.33668 0.33986 0.34176 + Eigenvalues --- 0.34513 0.34642 0.35039 0.35411 0.35690 + Eigenvalues --- 0.35763 0.35795 0.35884 0.36003 0.36020 + Eigenvalues --- 0.36029 0.36095 0.36117 0.36150 0.36254 + Eigenvalues --- 0.36259 0.36285 0.36348 0.36389 0.36565 + Eigenvalues --- 0.37187 0.37690 0.38857 0.41209 0.41459 + Eigenvalues --- 0.42013 0.42254 0.42391 0.42649 0.42998 + Eigenvalues --- 0.46156 0.46618 0.47005 0.47592 0.47688 + Eigenvalues --- 0.47821 0.47888 0.48039 0.50445 0.50924 + Eigenvalues --- 0.51423 0.51715 0.54041 0.58356 0.60773 + Eigenvalues --- 0.67208 0.79855 1.91566 + RFO step: Lambda=-4.49535052D-03 EMin=-5.65449370D-05 + Quartic linear search produced a step of 0.41453. + Iteration 1 RMS(Cart)= 0.36812109 RMS(Int)= 0.01047686 + Iteration 2 RMS(Cart)= 0.05536515 RMS(Int)= 0.00030266 + Iteration 3 RMS(Cart)= 0.00072879 RMS(Int)= 0.00018121 + Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00018121 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62934 -0.00100 -0.00016 -0.00375 -0.00396 2.62539 + R2 2.62804 -0.00094 0.00043 -0.00446 -0.00408 2.62396 + R3 2.04905 -0.00013 0.00000 -0.00083 -0.00083 2.04823 + R4 2.62031 0.00074 0.00000 -0.00007 -0.00007 2.62024 + R5 2.04857 -0.00001 -0.00001 0.00004 0.00003 2.04860 + R6 2.63387 0.00086 -0.00056 0.00532 0.00481 2.63868 + R7 2.04842 -0.00019 0.00012 -0.00124 -0.00112 2.04730 + R8 2.62136 0.00266 -0.00015 0.00150 0.00139 2.62275 + R9 2.86614 0.00403 -0.00076 0.02674 0.02598 2.89212 + R10 2.61806 -0.00055 -0.00048 -0.00045 -0.00094 2.61712 + R11 4.03890 -0.00237 0.00063 -0.01339 -0.01276 4.02614 + R12 2.04385 0.00103 -0.00007 -0.00035 -0.00042 2.04343 + R13 4.00927 -0.00245 0.00170 -0.02293 -0.02123 3.98804 + R14 8.28275 -0.00195 0.07069 -0.24141 -0.17072 8.11203 + R15 2.40711 -0.00150 0.00222 -0.01610 -0.01388 2.39323 + R16 2.32558 -0.00030 -0.00120 0.00657 0.00537 2.33095 + R17 2.52833 -0.00144 -0.00033 -0.00391 -0.00424 2.52409 + R18 2.04869 -0.00018 0.00028 -0.00159 -0.00131 2.04738 + R19 2.80825 -0.00039 0.00042 -0.00019 0.00023 2.80848 + R20 3.37507 -0.00112 0.00043 -0.00941 -0.00898 3.36609 + R21 2.64004 0.00009 -0.00019 -0.00105 -0.00124 2.63880 + R22 2.63772 -0.00015 -0.00006 -0.00023 -0.00028 2.63744 + R23 2.62272 0.00007 0.00008 0.00047 0.00055 2.62327 + R24 2.04898 0.00003 -0.00002 0.00079 0.00077 2.04976 + R25 2.62801 -0.00008 0.00002 -0.00037 -0.00035 2.62766 + R26 2.04940 0.00019 0.00001 0.00006 0.00007 2.04947 + R27 2.63136 0.00019 -0.00009 0.00010 0.00001 2.63136 + R28 2.04931 -0.00002 0.00000 -0.00010 -0.00010 2.04921 + R29 2.62710 0.00003 -0.00002 -0.00010 -0.00012 2.62698 + R30 2.04928 0.00001 0.00003 0.00008 0.00012 2.04940 + R31 2.04957 -0.00003 0.00003 -0.00013 -0.00010 2.04946 + R32 2.62975 -0.00018 0.00045 -0.00093 -0.00047 2.62928 + R33 2.62735 0.00023 -0.00035 0.00051 0.00016 2.62752 + R34 2.04846 0.00004 -0.00004 0.00010 0.00006 2.04852 + R35 2.63419 -0.00002 -0.00019 0.00113 0.00094 2.63513 + R36 3.37862 -0.00040 0.00043 -0.00187 -0.00144 3.37719 + R37 2.62270 -0.00028 0.00039 -0.00077 -0.00038 2.62232 + R38 2.04960 0.00009 -0.00014 -0.00002 -0.00016 2.04944 + R39 2.64129 0.00013 -0.00033 -0.00036 -0.00069 2.64060 + R40 2.05158 0.00001 -0.00001 0.00008 0.00007 2.05165 + R41 2.63590 0.00021 0.00022 0.00087 0.00109 2.63699 + R42 2.84163 0.00005 -0.00007 -0.00069 -0.00076 2.84087 + R43 2.05116 -0.00001 -0.00003 -0.00022 -0.00026 2.05091 + R44 2.06887 0.00013 0.00035 0.00136 0.00171 2.07058 + R45 2.06362 -0.00004 -0.00018 -0.00022 -0.00039 2.06322 + R46 2.06551 -0.00009 -0.00013 -0.00050 -0.00063 2.06488 + R47 3.34554 -0.00102 0.00071 -0.01161 -0.01090 3.33464 + R48 2.65431 0.00051 -0.00064 0.00541 0.00480 2.65910 + R49 2.66200 0.00002 0.00057 -0.00163 -0.00102 2.66098 + R50 2.63324 -0.00047 0.00077 -0.00531 -0.00455 2.62869 + R51 2.05032 0.00034 0.00028 0.00257 0.00285 2.05317 + R52 2.62533 0.00012 -0.00077 0.00172 0.00096 2.62629 + R53 2.05224 -0.00003 0.00000 0.00038 0.00038 2.05262 + R54 2.63469 -0.00025 -0.00062 -0.00050 -0.00116 2.63353 + R55 2.05399 0.00025 -0.00013 0.00065 0.00052 2.05451 + R56 2.64077 0.00062 0.00029 -0.00223 -0.00197 2.63880 + R57 2.05520 0.00009 0.00004 0.00066 0.00070 2.05589 + R58 2.84618 0.00029 -0.00031 0.00065 0.00033 2.84651 + R59 2.06857 0.00006 0.00026 0.00039 0.00065 2.06922 + R60 2.06719 0.00041 -0.00006 0.00454 0.00448 2.07167 + R61 2.06525 0.00003 -0.00012 -0.00003 -0.00015 2.06510 + A1 2.10150 -0.00038 0.00083 -0.00470 -0.00416 2.09734 + A2 2.10194 0.00025 -0.00049 0.00239 0.00189 2.10383 + A3 2.07974 0.00012 -0.00034 0.00235 0.00200 2.08174 + A4 2.09236 0.00041 -0.00050 0.00044 -0.00025 2.09211 + A5 2.09531 -0.00025 0.00015 0.00127 0.00144 2.09675 + A6 2.09525 -0.00015 0.00035 -0.00133 -0.00095 2.09430 + A7 2.10943 0.00101 -0.00066 0.00794 0.00707 2.11650 + A8 2.11098 -0.00025 0.00066 0.00164 0.00215 2.11313 + A9 2.06264 -0.00076 -0.00000 -0.00903 -0.00919 2.05344 + A10 2.05571 -0.00256 0.00152 -0.01122 -0.01022 2.04548 + A11 2.10745 -0.00336 -0.00121 -0.02285 -0.02460 2.08286 + A12 2.11840 0.00594 -0.00017 0.03715 0.03644 2.15484 + A13 2.14114 0.00093 -0.00094 0.00349 0.00232 2.14346 + A14 2.02274 0.00647 -0.00478 0.03449 0.02955 2.05229 + A15 2.11915 -0.00741 0.00566 -0.03829 -0.03273 2.08642 + A16 2.06490 0.00063 -0.00028 0.00631 0.00586 2.07075 + A17 2.09492 0.00015 -0.00038 -0.00177 -0.00207 2.09285 + A18 2.12335 -0.00078 0.00066 -0.00450 -0.00377 2.11958 + A19 1.65288 -0.00430 0.00036 0.00343 0.00347 1.65635 + A20 1.81843 -0.00375 0.01217 -0.02660 -0.01556 1.80287 + A21 1.71419 -0.00011 -0.07026 -0.02097 -0.09126 1.62293 + A22 1.98606 0.00563 0.00099 0.03242 0.03334 2.01940 + A23 2.08000 -0.00170 0.00143 -0.02184 -0.02047 2.05953 + A24 2.21701 -0.00392 -0.00244 -0.01027 -0.01276 2.20425 + A25 2.19382 -0.00173 0.00585 0.00554 0.01131 2.20514 + A26 1.98222 0.00023 -0.00313 -0.01885 -0.02205 1.96017 + A27 2.10577 0.00154 -0.00312 0.01307 0.00987 2.11563 + A28 2.09524 -0.00040 -0.00091 -0.00699 -0.00799 2.08725 + A29 2.13060 -0.00143 -0.00009 -0.00583 -0.00601 2.12459 + A30 2.05694 0.00185 0.00103 0.01346 0.01440 2.07134 + A31 2.10986 0.00093 -0.00015 -0.00141 -0.00159 2.10827 + A32 2.09030 -0.00125 0.00021 -0.00116 -0.00099 2.08931 + A33 2.08302 0.00032 -0.00005 0.00255 0.00249 2.08550 + A34 2.09875 -0.00034 0.00002 -0.00240 -0.00237 2.09638 + A35 2.09120 0.00020 0.00012 0.00091 0.00103 2.09223 + A36 2.09320 0.00013 -0.00014 0.00147 0.00132 2.09452 + A37 2.09904 -0.00002 0.00007 -0.00071 -0.00062 2.09842 + A38 2.08920 -0.00028 0.00005 -0.00034 -0.00030 2.08890 + A39 2.09486 0.00029 -0.00012 0.00106 0.00094 2.09580 + A40 2.09777 0.00006 0.00005 0.00067 0.00072 2.09850 + A41 2.08883 -0.00005 0.00008 -0.00010 -0.00002 2.08881 + A42 2.09658 -0.00001 -0.00014 -0.00057 -0.00070 2.09588 + A43 2.09666 -0.00011 -0.00002 -0.00080 -0.00082 2.09584 + A44 2.08844 0.00006 -0.00012 0.00012 0.00000 2.08845 + A45 2.09807 0.00005 0.00014 0.00068 0.00082 2.09889 + A46 2.09103 0.00008 -0.00007 0.00067 0.00059 2.09163 + A47 2.09553 -0.00003 0.00005 -0.00023 -0.00018 2.09535 + A48 2.09662 -0.00005 0.00002 -0.00044 -0.00042 2.09620 + A49 2.09178 -0.00031 0.00034 -0.00108 -0.00072 2.09106 + A50 2.09744 0.00014 0.00001 0.00105 0.00105 2.09848 + A51 2.09395 0.00017 -0.00035 0.00003 -0.00033 2.09362 + A52 2.09079 0.00039 -0.00044 0.00161 0.00112 2.09191 + A53 2.09310 0.00098 0.00012 0.00046 0.00052 2.09362 + A54 2.09872 -0.00136 0.00041 -0.00153 -0.00119 2.09754 + A55 2.09124 -0.00007 0.00013 -0.00101 -0.00088 2.09036 + A56 2.09735 -0.00017 0.00010 -0.00113 -0.00104 2.09630 + A57 2.09459 0.00024 -0.00024 0.00218 0.00193 2.09652 + A58 2.11414 -0.00005 0.00010 0.00020 0.00030 2.11444 + A59 2.08322 -0.00009 -0.00006 -0.00175 -0.00182 2.08140 + A60 2.08575 0.00014 -0.00004 0.00163 0.00158 2.08733 + A61 2.06429 0.00006 -0.00009 0.00044 0.00026 2.06454 + A62 2.10499 -0.00010 0.00029 -0.00062 -0.00042 2.10457 + A63 2.11383 0.00004 -0.00023 -0.00008 -0.00040 2.11343 + A64 2.11380 -0.00002 -0.00006 -0.00020 -0.00025 2.11355 + A65 2.08181 0.00004 0.00012 0.00144 0.00155 2.08336 + A66 2.08756 -0.00003 -0.00006 -0.00126 -0.00133 2.08623 + A67 1.77390 -0.00277 0.00020 -0.01606 -0.01586 1.75804 + A68 1.92771 0.00000 -0.00114 -0.00616 -0.00730 1.92041 + A69 1.94212 0.00009 0.00029 0.00289 0.00315 1.94527 + A70 1.93995 -0.00001 0.00057 0.00407 0.00462 1.94457 + A71 1.88197 -0.00005 -0.00046 -0.00401 -0.00448 1.87749 + A72 1.87524 -0.00005 -0.00034 -0.00332 -0.00366 1.87158 + A73 1.89452 0.00001 0.00106 0.00626 0.00728 1.90180 + A74 1.16883 -0.01415 -0.01518 -0.00087 -0.01605 1.15278 + A75 2.13523 -0.00065 0.00211 -0.00565 -0.00384 2.13140 + A76 2.12211 0.00091 -0.00211 0.00695 0.00453 2.12664 + A77 2.02579 -0.00024 0.00002 -0.00092 -0.00101 2.02478 + A78 2.12458 0.00061 -0.00021 0.00387 0.00373 2.12831 + A79 2.08090 -0.00044 0.00057 -0.00318 -0.00266 2.07824 + A80 2.07765 -0.00017 -0.00037 -0.00065 -0.00106 2.07659 + A81 2.12713 -0.00022 0.00010 -0.00260 -0.00250 2.12463 + A82 2.07650 -0.00000 -0.00029 -0.00165 -0.00209 2.07441 + A83 2.07932 0.00024 0.00021 0.00477 0.00483 2.08414 + A84 2.12445 -0.00038 -0.00004 -0.00435 -0.00444 2.12002 + A85 2.07547 0.00023 -0.00014 0.00234 0.00214 2.07761 + A86 2.08313 0.00016 0.00018 0.00232 0.00243 2.08556 + A87 2.12217 0.00011 -0.00017 0.00110 0.00096 2.12314 + A88 2.07827 -0.00008 0.00015 -0.00023 -0.00011 2.07816 + A89 2.08262 -0.00002 0.00003 -0.00076 -0.00076 2.08186 + A90 2.04121 0.00013 0.00017 0.00337 0.00351 2.04471 + A91 2.13073 -0.00061 0.00064 -0.00339 -0.00278 2.12795 + A92 2.11094 0.00049 -0.00091 -0.00006 -0.00099 2.10995 + A93 1.93649 0.00023 -0.00040 0.00420 0.00380 1.94029 + A94 1.94930 -0.00011 0.00019 -0.00372 -0.00354 1.94576 + A95 1.94024 0.00006 -0.00020 0.00032 0.00013 1.94037 + A96 1.87034 -0.00003 -0.00014 -0.00021 -0.00035 1.86999 + A97 1.88373 -0.00008 -0.00050 -0.00172 -0.00222 1.88151 + A98 1.88064 -0.00008 0.00107 0.00109 0.00215 1.88279 + D1 0.03162 -0.00065 -0.00104 -0.03594 -0.03686 -0.00525 + D2 -3.13451 -0.00021 -0.00133 -0.01786 -0.01929 3.12939 + D3 -3.11170 -0.00025 0.00071 -0.01075 -0.00992 -3.12161 + D4 0.00536 0.00020 0.00042 0.00733 0.00766 0.01302 + D5 -0.00157 0.00024 0.00353 0.03021 0.03386 0.03230 + D6 3.13368 0.00049 0.00324 0.03791 0.04106 -3.10844 + D7 -3.14146 -0.00016 0.00180 0.00534 0.00726 -3.13420 + D8 -0.00621 0.00009 0.00151 0.01304 0.01446 0.00825 + D9 -0.01977 0.00027 -0.00182 -0.00264 -0.00473 -0.02450 + D10 3.10316 0.00070 -0.00201 0.03290 0.03051 3.13367 + D11 -3.13683 -0.00017 -0.00153 -0.02075 -0.02232 3.12404 + D12 -0.01389 0.00026 -0.00172 0.01479 0.01292 -0.00097 + D13 -0.02149 0.00056 0.00205 0.04489 0.04701 0.02552 + D14 3.05976 0.00107 0.00454 0.10355 0.10685 -3.11657 + D15 3.13825 0.00013 0.00222 0.01021 0.01282 -3.13211 + D16 -0.06367 0.00065 0.00472 0.06887 0.07266 0.00899 + D17 0.05327 -0.00100 0.00056 -0.05127 -0.05053 0.00274 + D18 -3.10693 -0.00147 -0.00969 -0.07062 -0.08044 3.09582 + D19 -3.02759 -0.00117 -0.00191 -0.10812 -0.11075 -3.13833 + D20 0.09540 -0.00165 -0.01216 -0.12746 -0.14065 -0.04526 + D21 -3.04498 -0.00166 -0.03203 -0.12892 -0.16112 3.07708 + D22 0.08173 -0.00017 -0.03413 -0.10800 -0.14230 -0.06057 + D23 0.03409 -0.00144 -0.02938 -0.06992 -0.09913 -0.06504 + D24 -3.12239 0.00005 -0.03147 -0.04900 -0.08030 3.08050 + D25 -0.04197 0.00056 -0.00330 0.01387 0.01054 -0.03144 + D26 3.10607 0.00030 -0.00300 0.00602 0.00322 3.10929 + D27 3.11923 0.00090 0.00747 0.03347 0.04035 -3.12360 + D28 -0.01591 0.00064 0.00777 0.02562 0.03303 0.01712 + D29 3.00544 0.00190 0.07998 0.11388 0.19384 -3.08391 + D30 -1.53745 0.00015 0.00892 0.08965 0.09841 -1.43904 + D31 -0.15451 0.00153 0.06989 0.09527 0.16532 0.01081 + D32 1.58579 -0.00023 -0.00117 0.07104 0.06989 1.65569 + D33 -1.39369 -0.00138 -0.01872 -0.01425 -0.03235 -1.42604 + D34 1.80423 -0.00230 -0.00791 -0.00947 -0.01688 1.78735 + D35 3.05530 0.00319 -0.02116 0.01484 -0.00681 3.04849 + D36 -0.02997 0.00227 -0.01035 0.01962 0.00865 -0.02131 + D37 -0.13641 0.00225 0.01972 -0.21528 -0.19582 -0.33223 + D38 1.55664 -0.00294 0.00417 -0.22209 -0.21766 1.33899 + D39 3.12807 -0.00145 0.01685 0.01944 0.03643 -3.11868 + D40 -0.04482 -0.00053 0.01818 0.04427 0.06242 0.01760 + D41 -0.07354 -0.00052 0.00535 0.01339 0.01878 -0.05477 + D42 3.03676 0.00041 0.00668 0.03822 0.04476 3.08152 + D43 2.25198 0.00008 -0.00976 -0.01422 -0.02392 2.22806 + D44 -0.88741 0.00003 -0.00700 -0.00382 -0.01076 -0.89818 + D45 -0.85962 -0.00075 -0.01102 -0.03769 -0.04876 -0.90838 + D46 2.28417 -0.00080 -0.00825 -0.02729 -0.03561 2.24856 + D47 2.47902 -0.00074 0.00650 -0.01373 -0.00730 2.47172 + D48 -0.69321 0.00013 0.00776 0.01024 0.01807 -0.67514 + D49 -3.12504 -0.00003 0.00227 0.01135 0.01362 -3.11142 + D50 0.00763 -0.00006 0.00214 0.00972 0.01186 0.01948 + D51 0.01436 0.00001 -0.00048 0.00098 0.00050 0.01486 + D52 -3.13616 -0.00001 -0.00062 -0.00065 -0.00127 -3.13743 + D53 3.13387 0.00002 -0.00191 -0.01138 -0.01330 3.12057 + D54 -0.02166 -0.00001 -0.00142 -0.01021 -0.01163 -0.03329 + D55 -0.00556 -0.00003 0.00081 -0.00113 -0.00032 -0.00587 + D56 3.12210 -0.00006 0.00131 0.00004 0.00135 3.12345 + D57 -0.01487 0.00002 -0.00009 0.00057 0.00048 -0.01439 + D58 3.12969 0.00000 -0.00013 -0.00112 -0.00124 3.12845 + D59 3.13566 0.00004 0.00004 0.00221 0.00225 3.13791 + D60 -0.00296 0.00003 0.00001 0.00052 0.00053 -0.00243 + D61 -0.00276 0.00002 -0.00056 -0.00029 -0.00086 -0.00362 + D62 3.13381 0.00000 -0.00004 0.00128 0.00124 3.13504 + D63 -3.13037 0.00006 -0.00106 -0.00146 -0.00252 -3.13290 + D64 0.00620 0.00004 -0.00054 0.00012 -0.00043 0.00577 + D65 0.00645 -0.00002 0.00035 -0.00197 -0.00162 0.00483 + D66 -3.13165 0.00000 0.00003 -0.00129 -0.00126 -3.13292 + D67 -3.13813 -0.00001 0.00038 -0.00027 0.00011 -3.13802 + D68 0.00695 0.00001 0.00006 0.00041 0.00047 0.00742 + D69 0.00236 0.00001 -0.00002 0.00184 0.00182 0.00418 + D70 3.14046 -0.00002 0.00030 0.00116 0.00146 -3.14126 + D71 -3.13418 0.00003 -0.00054 0.00026 -0.00028 -3.13447 + D72 0.00392 0.00000 -0.00022 -0.00042 -0.00065 0.00327 + D73 0.01287 -0.00019 0.00236 0.00321 0.00557 0.01844 + D74 3.11815 -0.00005 0.00508 0.02028 0.02537 -3.13966 + D75 -3.13468 -0.00011 0.00196 0.00248 0.00443 -3.13025 + D76 -0.02940 0.00003 0.00468 0.01955 0.02424 -0.00516 + D77 0.00869 0.00008 -0.00107 0.00122 0.00016 0.00884 + D78 -3.13878 0.00005 -0.00089 -0.00267 -0.00356 3.14085 + D79 -3.12695 0.00000 -0.00067 0.00195 0.00128 -3.12567 + D80 0.00876 -0.00003 -0.00049 -0.00194 -0.00243 0.00633 + D81 -0.02631 0.00020 -0.00111 0.00054 -0.00057 -0.02689 + D82 3.11051 0.00035 -0.00158 0.00859 0.00700 3.11751 + D83 -3.13148 0.00001 -0.00384 -0.01662 -0.02046 3.13125 + D84 0.00534 0.00016 -0.00430 -0.00858 -0.01288 -0.00754 + D85 1.90404 0.00113 -0.01544 0.05927 0.04384 1.94788 + D86 -1.27403 0.00130 -0.01272 0.07648 0.06375 -1.21028 + D87 0.01859 -0.00010 -0.00145 -0.00885 -0.01030 0.00829 + D88 -3.13500 -0.00002 -0.00077 -0.00175 -0.00252 -3.13752 + D89 -3.11824 -0.00025 -0.00099 -0.01687 -0.01786 -3.13610 + D90 0.01136 -0.00017 -0.00031 -0.00977 -0.01009 0.00127 + D91 0.00266 -0.00002 0.00271 0.01301 0.01572 0.01838 + D92 -3.12551 0.00002 0.00602 0.03448 0.04050 -3.08501 + D93 -3.12692 -0.00009 0.00203 0.00593 0.00794 -3.11898 + D94 0.02810 -0.00005 0.00534 0.02739 0.03272 0.06082 + D95 -0.01635 0.00002 -0.00144 -0.00920 -0.01063 -0.02699 + D96 3.13113 0.00005 -0.00163 -0.00529 -0.00692 3.12421 + D97 3.11174 -0.00001 -0.00476 -0.03078 -0.03554 3.07620 + D98 -0.02396 0.00001 -0.00495 -0.02687 -0.03183 -0.05579 + D99 1.36968 -0.00004 -0.00526 -0.00553 -0.01079 1.35889 + D100 -2.82388 -0.00004 -0.00641 -0.01275 -0.01917 -2.84305 + D101 -0.71012 0.00002 -0.00446 0.00002 -0.00442 -0.71454 + D102 -1.75810 -0.00000 -0.00185 0.01655 0.01469 -1.74342 + D103 0.33152 -0.00000 -0.00300 0.00933 0.00631 0.33783 + D104 2.44529 0.00006 -0.00106 0.02209 0.02105 2.46633 + D105 1.47464 -0.00121 -0.00701 0.07303 0.06601 1.54065 + D106 -1.67869 0.00036 -0.00530 0.11331 0.10802 -1.57067 + D107 3.09413 0.00179 -0.00105 0.04014 0.03897 3.13310 + D108 -0.03634 0.00121 0.00138 0.03544 0.03674 0.00040 + D109 -0.03634 0.00030 -0.00265 0.00189 -0.00076 -0.03710 + D110 3.11638 -0.00028 -0.00022 -0.00281 -0.00300 3.11338 + D111 -3.09107 -0.00170 0.00148 -0.04758 -0.04619 -3.13726 + D112 0.02664 -0.00110 0.00217 -0.02190 -0.01984 0.00680 + D113 0.03948 -0.00023 0.00311 -0.00974 -0.00662 0.03286 + D114 -3.12599 0.00037 0.00380 0.01595 0.01972 -3.10627 + D115 0.00150 0.00001 0.00000 0.00991 0.00990 0.01140 + D116 -3.12227 -0.00054 0.00061 -0.01072 -0.01010 -3.13238 + D117 3.13199 0.00059 -0.00242 0.01459 0.01212 -3.13908 + D118 0.00821 0.00004 -0.00181 -0.00605 -0.00788 0.00034 + D119 -0.00784 -0.00019 -0.00091 0.00592 0.00500 -0.00284 + D120 3.11698 0.00044 -0.00065 0.01419 0.01356 3.13055 + D121 -3.12551 -0.00079 -0.00160 -0.01972 -0.02140 3.13627 + D122 -0.00069 -0.00015 -0.00134 -0.01145 -0.01283 -0.01352 + D123 0.03102 -0.00041 0.00227 -0.01350 -0.01123 0.01979 + D124 -3.08432 -0.00092 0.00880 -0.01034 -0.00152 -3.08584 + D125 -3.12847 0.00014 0.00165 0.00722 0.00886 -3.11961 + D126 0.03937 -0.00037 0.00819 0.01038 0.01857 0.05794 + D127 -0.02789 0.00050 -0.00182 0.00570 0.00389 -0.02400 + D128 3.08777 0.00098 -0.00827 0.00252 -0.00574 3.08203 + D129 3.13051 -0.00014 -0.00208 -0.00261 -0.00470 3.12582 + D130 -0.03701 0.00034 -0.00853 -0.00578 -0.01433 -0.05134 + D131 2.18929 0.00003 -0.05432 -0.05308 -0.10738 2.08190 + D132 -2.00835 0.00006 -0.05464 -0.05300 -0.10762 -2.11597 + D133 0.09284 -0.00007 -0.05329 -0.05393 -0.10721 -0.01437 + D134 -0.92502 -0.00050 -0.04753 -0.04984 -0.09738 -1.02240 + D135 1.16053 -0.00046 -0.04785 -0.04976 -0.09762 1.06291 + D136 -3.02147 -0.00059 -0.04650 -0.05069 -0.09720 -3.11868 + Item Value Threshold Converged? + Maximum Force 0.014154 0.000450 NO + RMS Force 0.001426 0.000300 NO + Maximum Displacement 1.905911 0.001800 NO + RMS Displacement 0.410886 0.001200 NO + Predicted change in Energy=-3.253097D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.624090 -2.229574 1.801862 + 2 6 0 1.623560 -3.192084 1.732785 + 3 6 0 2.532334 -3.170009 0.685776 + 4 6 0 2.448910 -2.211517 -0.326190 + 5 6 0 1.438680 -1.265532 -0.222207 + 6 6 0 0.537207 -1.242740 0.828901 + 7 1 0 -0.080668 -2.225509 2.625321 + 8 1 0 1.697795 -3.955542 2.498839 + 9 1 0 3.323786 -3.906589 0.616682 + 10 1 0 -0.223263 -0.477602 0.903317 + 11 53 0 1.352346 0.253757 -1.713349 + 12 6 0 3.455372 -2.248154 -1.478557 + 13 8 0 3.272535 -1.393300 -2.394894 + 14 8 0 4.352946 -3.093205 -1.436899 + 15 6 0 -0.261921 1.284607 -0.827241 + 16 6 0 -1.556515 0.976486 -0.941938 + 17 6 0 -2.575413 1.827393 -0.273693 + 18 6 0 -3.656644 2.344235 -0.990442 + 19 6 0 -2.442345 2.129928 1.082284 + 20 6 0 -4.580553 3.166777 -0.360480 + 21 1 0 -3.768278 2.109957 -2.043623 + 22 6 0 -3.375695 2.945515 1.712493 + 23 1 0 -1.613179 1.716477 1.645981 + 24 6 0 -4.444278 3.467083 0.992363 + 25 1 0 -5.410747 3.574178 -0.926793 + 26 1 0 -3.266680 3.169646 2.767961 + 27 1 0 -5.172274 4.103492 1.483495 + 28 6 0 -4.757154 -0.922719 -1.308339 + 29 6 0 -3.443692 -1.019432 -0.859644 + 30 6 0 -3.174843 -1.593716 0.382297 + 31 6 0 -4.222071 -2.036546 1.177814 + 32 6 0 -5.548787 -1.927061 0.753068 + 33 6 0 -5.796991 -1.379376 -0.506169 + 34 1 0 -4.972264 -0.486966 -2.277344 + 35 1 0 -2.150991 -1.691497 0.726304 + 36 1 0 -4.003454 -2.478887 2.144902 + 37 1 0 -6.818868 -1.299806 -0.862954 + 38 16 0 -2.104395 -0.431004 -1.886225 + 39 1 0 0.058932 2.173334 -0.297116 + 40 6 0 -6.677356 -2.343961 1.654457 + 41 1 0 -6.860012 -1.570966 2.409232 + 42 1 0 -7.604428 -2.484014 1.095015 + 43 1 0 -6.441442 -3.267957 2.187884 + 44 16 0 4.230160 3.134859 -0.355143 + 45 6 0 3.679111 2.025488 0.901639 + 46 6 0 4.306443 0.787648 1.134526 + 47 6 0 2.561009 2.312549 1.708031 + 48 6 0 3.875167 -0.079727 2.132855 + 49 1 0 5.157953 0.503813 0.522290 + 50 6 0 2.132128 1.439411 2.700586 + 51 1 0 2.021437 3.241002 1.544725 + 52 6 0 2.786974 0.230790 2.946210 + 53 1 0 4.400118 -1.020768 2.277336 + 54 1 0 1.269012 1.709444 3.305322 + 55 6 0 2.354825 -0.667326 4.075637 + 56 1 0 2.411585 -0.147826 5.037866 + 57 1 0 1.318224 -1.000941 3.949193 + 58 1 0 2.987965 -1.555859 4.137794 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1402383 0.0664503 0.0622491 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5036.3764412756 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5036.3204586174 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5036.3109683846 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.03D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.17D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.996879 0.069480 0.035101 -0.013133 Ang= 9.06 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72000603. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.35D-14 for 4890. + Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 4890 4786. + Iteration 1 A^-1*A deviation from unit magnitude is 1.38D-14 for 4890. + Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3003 374. + Error on total polarization charges = 0.06506 + SCF Done: E(RwB97XD) = -8986.05731437 A.U. after 19 cycles + NFock= 19 Conv=0.57D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.96 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001009097 -0.001292780 -0.000124173 + 2 6 -0.000071868 -0.000164610 0.000131825 + 3 6 -0.001942718 -0.000518380 -0.000876093 + 4 6 0.001096888 -0.002670236 -0.000319035 + 5 6 0.002747567 -0.000691901 0.001574094 + 6 6 -0.000829585 -0.000521273 -0.000279287 + 7 1 -0.000796833 -0.000478902 -0.000282422 + 8 1 0.000290442 0.000221875 0.000115247 + 9 1 0.000071790 0.000026092 0.000049372 + 10 1 0.000495588 0.000582051 0.000011189 + 11 53 -0.000621856 -0.006191396 -0.000126528 + 12 6 0.001041478 0.000513639 -0.002436213 + 13 8 -0.004972361 0.009950001 0.001948275 + 14 8 0.000606414 -0.001581644 0.002254834 + 15 6 0.004497810 0.003207838 -0.002162240 + 16 6 -0.000839757 -0.002712898 0.000866650 + 17 6 0.001118961 0.000180768 0.000708438 + 18 6 -0.000447877 -0.000429594 -0.000206479 + 19 6 -0.000052353 -0.000269971 0.000357886 + 20 6 -0.000083234 0.000014509 0.000061417 + 21 1 0.000039199 0.000048439 0.000114886 + 22 6 0.000142741 -0.000097814 -0.000077890 + 23 1 0.000240952 -0.000294435 0.000009129 + 24 6 -0.000092694 -0.000018953 0.000098570 + 25 1 -0.000028445 -0.000091586 -0.000009911 + 26 1 -0.000075871 -0.000020709 -0.000035576 + 27 1 -0.000007290 -0.000011130 -0.000032207 + 28 6 0.000047503 -0.000491702 -0.000134815 + 29 6 -0.000840081 0.000533311 0.000322502 + 30 6 -0.000207743 -0.000280395 -0.000323845 + 31 6 0.000725258 -0.000096028 -0.000065038 + 32 6 -0.000137713 0.001139725 -0.000621227 + 33 6 0.000131756 -0.000325101 0.000737304 + 34 1 0.000099673 0.000289000 -0.000155435 + 35 1 -0.001305895 0.000131439 0.000298022 + 36 1 0.000006036 0.000356726 0.000007353 + 37 1 0.000047808 0.000273137 -0.000163513 + 38 16 -0.001108257 -0.000019339 -0.001089810 + 39 1 -0.000007477 -0.000008907 -0.001002043 + 40 6 0.000101752 0.000411380 0.000142531 + 41 1 -0.000011742 -0.000292458 -0.000047170 + 42 1 -0.000070542 -0.000549435 0.000194483 + 43 1 -0.000261184 -0.000379970 -0.000098747 + 44 16 0.001266671 0.000924867 -0.000864622 + 45 6 -0.002266978 -0.002751326 -0.000156954 + 46 6 0.000743361 0.000286325 -0.001457079 + 47 6 -0.000995966 -0.000528641 0.000294170 + 48 6 0.000054584 0.000570767 0.000433412 + 49 1 -0.000337018 0.000341789 -0.000101425 + 50 6 -0.000450124 0.000890720 -0.000796333 + 51 1 0.000394203 0.000236663 0.000495529 + 52 6 0.002678775 0.001241298 0.002426829 + 53 1 0.000072974 0.000280032 0.000098250 + 54 1 0.000047457 -0.000027056 -0.000059955 + 55 6 -0.001789051 0.000334136 0.000361038 + 56 1 0.000556802 0.000143957 -0.000251603 + 57 1 0.002803529 0.000866842 0.000219487 + 58 1 -0.000506360 -0.000188757 0.000024945 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009950001 RMS 0.001353419 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.042053544 RMS 0.004013057 + Search for a local minimum. + Step number 29 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 27 29 28 + DE= 8.90D-04 DEPred=-3.25D-03 R=-2.74D-01 + Trust test=-2.74D-01 RLast= 6.79D-01 DXMaxT set to 7.72D-01 + ITU= -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 + ITU= 1 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00006 0.00003 0.00065 0.00323 0.00475 + Eigenvalues --- 0.00800 0.00902 0.01093 0.01155 0.01518 + Eigenvalues --- 0.01609 0.01641 0.01677 0.01699 0.01752 + Eigenvalues --- 0.01763 0.01779 0.01790 0.01807 0.01844 + Eigenvalues --- 0.01881 0.02038 0.02082 0.02095 0.02173 + Eigenvalues --- 0.02252 0.02279 0.02375 0.02381 0.02420 + Eigenvalues --- 0.02439 0.02465 0.02559 0.02563 0.02581 + Eigenvalues --- 0.02608 0.02656 0.02663 0.02725 0.02772 + Eigenvalues --- 0.02854 0.02893 0.02907 0.02910 0.02947 + Eigenvalues --- 0.03122 0.03183 0.04498 0.04947 0.05560 + Eigenvalues --- 0.05613 0.05759 0.05768 0.06425 0.08152 + Eigenvalues --- 0.09611 0.09749 0.10312 0.10745 0.11042 + Eigenvalues --- 0.11155 0.11287 0.11358 0.11376 0.11500 + Eigenvalues --- 0.11777 0.11782 0.11888 0.12023 0.12042 + Eigenvalues --- 0.12105 0.12181 0.12206 0.12305 0.12551 + Eigenvalues --- 0.12590 0.12654 0.13001 0.13801 0.14245 + Eigenvalues --- 0.14321 0.14496 0.14572 0.14666 0.16236 + Eigenvalues --- 0.17055 0.17119 0.17413 0.17754 0.18104 + Eigenvalues --- 0.18172 0.18356 0.19107 0.19248 0.19281 + Eigenvalues --- 0.19365 0.19419 0.19521 0.19527 0.19644 + Eigenvalues --- 0.19943 0.20176 0.20747 0.21801 0.23298 + Eigenvalues --- 0.23910 0.25665 0.26488 0.26807 0.27026 + Eigenvalues --- 0.28653 0.28813 0.29323 0.32345 0.32398 + Eigenvalues --- 0.32928 0.33517 0.33668 0.33989 0.34175 + Eigenvalues --- 0.34530 0.34645 0.35188 0.35423 0.35712 + Eigenvalues --- 0.35764 0.35817 0.35975 0.36014 0.36029 + Eigenvalues --- 0.36060 0.36115 0.36133 0.36155 0.36255 + Eigenvalues --- 0.36280 0.36290 0.36348 0.36459 0.36590 + Eigenvalues --- 0.37268 0.37784 0.39436 0.41225 0.41475 + Eigenvalues --- 0.42006 0.42258 0.42337 0.42653 0.42959 + Eigenvalues --- 0.46280 0.46948 0.46998 0.47570 0.47700 + Eigenvalues --- 0.47811 0.47890 0.48039 0.50471 0.50942 + Eigenvalues --- 0.51416 0.51715 0.53654 0.58692 0.65515 + Eigenvalues --- 0.77264 0.84350 2.24596 + RFO step: Lambda=-1.75790487D-03 EMin=-5.70267274D-05 + Quartic linear search produced a step of -0.58766. + Iteration 1 RMS(Cart)= 0.23635001 RMS(Int)= 0.00686082 + Iteration 2 RMS(Cart)= 0.02893876 RMS(Int)= 0.00016407 + Iteration 3 RMS(Cart)= 0.00024092 RMS(Int)= 0.00012277 + Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012277 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62539 0.00262 0.00232 -0.00024 0.00205 2.62744 + R2 2.62396 0.00158 0.00240 -0.00141 0.00101 2.62497 + R3 2.04823 -0.00015 0.00049 -0.00027 0.00022 2.04844 + R4 2.62024 0.00113 0.00004 0.00095 0.00093 2.62118 + R5 2.04860 0.00008 -0.00002 0.00009 0.00007 2.04868 + R6 2.63868 -0.00220 -0.00283 0.00015 -0.00271 2.63598 + R7 2.04730 0.00003 0.00066 -0.00019 0.00047 2.04776 + R8 2.62275 -0.00930 -0.00082 -0.00191 -0.00270 2.62005 + R9 2.89212 -0.00759 -0.01527 -0.00018 -0.01545 2.87667 + R10 2.61712 -0.00164 0.00055 -0.00054 0.00008 2.61720 + R11 4.02614 0.00039 0.00750 0.00296 0.01046 4.03659 + R12 2.04343 0.00024 0.00025 0.00236 0.00261 2.04604 + R13 3.98804 -0.00120 0.01248 -0.02185 -0.00937 3.97866 + R14 8.11203 0.00313 0.10032 0.14776 0.24808 8.36011 + R15 2.39323 0.00207 0.00816 -0.00207 0.00609 2.39932 + R16 2.33095 0.00219 -0.00316 0.00089 -0.00226 2.32869 + R17 2.52409 0.00276 0.00249 0.00165 0.00414 2.52823 + R18 2.04738 0.00003 0.00077 -0.00161 -0.00083 2.04655 + R19 2.80848 -0.00101 -0.00014 -0.00208 -0.00222 2.80627 + R20 3.36609 0.00111 0.00528 -0.00955 -0.00427 3.36181 + R21 2.63880 0.00008 0.00073 -0.00008 0.00065 2.63945 + R22 2.63744 -0.00027 0.00017 -0.00058 -0.00041 2.63703 + R23 2.62327 -0.00010 -0.00032 -0.00054 -0.00086 2.62241 + R24 2.04976 -0.00012 -0.00045 0.00025 -0.00021 2.04955 + R25 2.62766 -0.00005 0.00020 0.00004 0.00024 2.62791 + R26 2.04947 0.00029 -0.00004 0.00031 0.00027 2.04974 + R27 2.63136 0.00013 -0.00000 0.00074 0.00073 2.63210 + R28 2.04921 -0.00000 0.00006 -0.00010 -0.00004 2.04917 + R29 2.62698 0.00025 0.00007 -0.00019 -0.00013 2.62685 + R30 2.04940 -0.00007 -0.00007 -0.00009 -0.00016 2.04924 + R31 2.04946 -0.00001 0.00006 -0.00003 0.00003 2.04950 + R32 2.62928 -0.00006 0.00028 -0.00093 -0.00066 2.62862 + R33 2.62752 0.00011 -0.00010 0.00052 0.00043 2.62794 + R34 2.04852 0.00011 -0.00003 0.00027 0.00023 2.04876 + R35 2.63513 -0.00034 -0.00055 0.00004 -0.00052 2.63461 + R36 3.37719 0.00123 0.00084 -0.00137 -0.00053 3.37666 + R37 2.62232 -0.00026 0.00022 -0.00134 -0.00112 2.62120 + R38 2.04944 -0.00123 0.00009 -0.00104 -0.00095 2.04849 + R39 2.64060 0.00016 0.00041 0.00045 0.00087 2.64147 + R40 2.05165 0.00000 -0.00004 -0.00000 -0.00004 2.05161 + R41 2.63699 -0.00056 -0.00064 -0.00039 -0.00102 2.63597 + R42 2.84087 0.00007 0.00045 0.00068 0.00113 2.84199 + R43 2.05091 0.00004 0.00015 0.00007 0.00022 2.05113 + R44 2.07058 -0.00029 -0.00101 0.00006 -0.00095 2.06964 + R45 2.06322 0.00006 0.00023 -0.00001 0.00022 2.06344 + R46 2.06488 0.00009 0.00037 -0.00012 0.00025 2.06514 + R47 3.33464 0.00108 0.00641 -0.00675 -0.00034 3.33430 + R48 2.65910 -0.00090 -0.00282 0.00027 -0.00254 2.65656 + R49 2.66098 0.00083 0.00060 0.00266 0.00326 2.66423 + R50 2.62869 0.00207 0.00267 0.00138 0.00405 2.63274 + R51 2.05317 -0.00038 -0.00168 0.00145 -0.00022 2.05295 + R52 2.62629 -0.00088 -0.00056 -0.00179 -0.00236 2.62394 + R53 2.05262 -0.00018 -0.00023 0.00025 0.00003 2.05265 + R54 2.63353 0.00107 0.00068 -0.00081 -0.00013 2.63340 + R55 2.05451 -0.00016 -0.00031 0.00046 0.00016 2.05467 + R56 2.63880 0.00002 0.00116 0.00193 0.00309 2.64189 + R57 2.05589 -0.00007 -0.00041 0.00028 -0.00013 2.05577 + R58 2.84651 0.00007 -0.00020 0.00009 -0.00011 2.84640 + R59 2.06922 0.00020 -0.00038 0.00172 0.00134 2.07056 + R60 2.07167 -0.00272 -0.00263 -0.00183 -0.00446 2.06720 + R61 2.06510 -0.00004 0.00009 -0.00019 -0.00011 2.06500 + A1 2.09734 0.00071 0.00245 -0.00010 0.00252 2.09987 + A2 2.10383 -0.00017 -0.00111 -0.00062 -0.00173 2.10209 + A3 2.08174 -0.00053 -0.00117 0.00051 -0.00067 2.08107 + A4 2.09211 -0.00007 0.00015 0.00167 0.00187 2.09398 + A5 2.09675 -0.00003 -0.00084 -0.00133 -0.00216 2.09458 + A6 2.09430 0.00009 0.00056 -0.00029 0.00028 2.09459 + A7 2.11650 -0.00404 -0.00416 -0.00143 -0.00547 2.11103 + A8 2.11313 0.00198 -0.00126 -0.00068 -0.00188 2.11124 + A9 2.05344 0.00207 0.00540 0.00198 0.00745 2.06090 + A10 2.04548 0.00431 0.00601 -0.00216 0.00427 2.04975 + A11 2.08286 0.01700 0.01445 0.00927 0.02395 2.10681 + A12 2.15484 -0.02132 -0.02142 -0.00710 -0.02830 2.12655 + A13 2.14346 0.00298 -0.00137 0.00464 0.00317 2.14663 + A14 2.05229 -0.01810 -0.01736 0.00817 -0.00962 2.04267 + A15 2.08642 0.01527 0.01923 -0.01135 0.00745 2.09388 + A16 2.07075 -0.00390 -0.00344 -0.00285 -0.00607 2.06468 + A17 2.09285 0.00194 0.00122 0.00249 0.00360 2.09645 + A18 2.11958 0.00196 0.00221 0.00036 0.00246 2.12204 + A19 1.65635 0.00644 -0.00204 -0.00648 -0.00765 1.64870 + A20 1.80287 0.01381 0.00914 0.01707 0.02608 1.82895 + A21 1.62293 -0.00215 0.05363 -0.10975 -0.05577 1.56716 + A22 2.01940 -0.01613 -0.01959 -0.00285 -0.02241 1.99698 + A23 2.05953 0.00604 0.01203 -0.00079 0.01128 2.07081 + A24 2.20425 0.01010 0.00750 0.00361 0.01115 2.21539 + A25 2.20514 -0.00094 -0.00665 -0.01537 -0.02234 2.18279 + A26 1.96017 0.00035 0.01296 0.00323 0.01587 1.97603 + A27 2.11563 0.00054 -0.00580 0.01462 0.00850 2.12414 + A28 2.08725 -0.00187 0.00470 -0.00827 -0.00354 2.08371 + A29 2.12459 0.00451 0.00353 0.00019 0.00376 2.12835 + A30 2.07134 -0.00264 -0.00846 0.00809 -0.00035 2.07099 + A31 2.10827 -0.00010 0.00094 0.00341 0.00428 2.11255 + A32 2.08931 -0.00047 0.00058 -0.00679 -0.00627 2.08304 + A33 2.08550 0.00057 -0.00146 0.00356 0.00207 2.08757 + A34 2.09638 -0.00026 0.00139 -0.00251 -0.00111 2.09528 + A35 2.09223 0.00011 -0.00061 0.00074 0.00013 2.09236 + A36 2.09452 0.00015 -0.00078 0.00178 0.00100 2.09552 + A37 2.09842 -0.00035 0.00037 -0.00169 -0.00131 2.09711 + A38 2.08890 -0.00008 0.00017 -0.00150 -0.00134 2.08756 + A39 2.09580 0.00042 -0.00055 0.00318 0.00262 2.09842 + A40 2.09850 -0.00009 -0.00043 -0.00005 -0.00047 2.09803 + A41 2.08881 -0.00004 0.00001 0.00015 0.00016 2.08897 + A42 2.09588 0.00014 0.00041 -0.00011 0.00030 2.09618 + A43 2.09584 0.00002 0.00048 -0.00081 -0.00033 2.09551 + A44 2.08845 0.00004 -0.00000 0.00082 0.00082 2.08927 + A45 2.09889 -0.00005 -0.00048 -0.00002 -0.00050 2.09839 + A46 2.09163 0.00012 -0.00035 0.00151 0.00116 2.09278 + A47 2.09535 -0.00009 0.00010 -0.00080 -0.00069 2.09466 + A48 2.09620 -0.00003 0.00025 -0.00072 -0.00047 2.09573 + A49 2.09106 0.00024 0.00042 -0.00122 -0.00080 2.09026 + A50 2.09848 -0.00020 -0.00061 0.00069 0.00008 2.09857 + A51 2.09362 -0.00004 0.00019 0.00051 0.00071 2.09433 + A52 2.09191 -0.00044 -0.00066 0.00151 0.00083 2.09274 + A53 2.09362 -0.00154 -0.00030 -0.00427 -0.00457 2.08904 + A54 2.09754 0.00198 0.00070 0.00269 0.00338 2.10092 + A55 2.09036 0.00032 0.00052 -0.00073 -0.00022 2.09014 + A56 2.09630 0.00036 0.00061 0.00123 0.00185 2.09815 + A57 2.09652 -0.00068 -0.00113 -0.00050 -0.00162 2.09489 + A58 2.11444 0.00003 -0.00018 0.00045 0.00029 2.11473 + A59 2.08140 0.00008 0.00107 -0.00119 -0.00012 2.08129 + A60 2.08733 -0.00011 -0.00093 0.00074 -0.00019 2.08715 + A61 2.06454 -0.00019 -0.00015 -0.00027 -0.00047 2.06408 + A62 2.10457 0.00002 0.00025 0.00002 0.00020 2.10477 + A63 2.11343 0.00018 0.00024 0.00069 0.00086 2.11429 + A64 2.11355 0.00005 0.00015 0.00051 0.00067 2.11422 + A65 2.08336 -0.00016 -0.00091 -0.00035 -0.00126 2.08210 + A66 2.08623 0.00011 0.00078 -0.00019 0.00059 2.08681 + A67 1.75804 0.00247 0.00932 0.00819 0.01751 1.77555 + A68 1.92041 0.00019 0.00429 0.00337 0.00766 1.92807 + A69 1.94527 -0.00003 -0.00185 -0.00060 -0.00247 1.94280 + A70 1.94457 -0.00021 -0.00272 -0.00159 -0.00431 1.94026 + A71 1.87749 0.00022 0.00263 0.00182 0.00445 1.88194 + A72 1.87158 0.00018 0.00215 -0.00011 0.00204 1.87362 + A73 1.90180 -0.00033 -0.00428 -0.00279 -0.00707 1.89473 + A74 1.15278 0.04205 0.00943 -0.05203 -0.04260 1.11018 + A75 2.13140 0.00342 0.00225 0.00384 0.00588 2.13727 + A76 2.12664 -0.00300 -0.00266 -0.00057 -0.00345 2.12319 + A77 2.02478 -0.00025 0.00059 -0.00263 -0.00222 2.02256 + A78 2.12831 -0.00087 -0.00219 0.00188 -0.00034 2.12797 + A79 2.07824 0.00016 0.00156 -0.00336 -0.00186 2.07639 + A80 2.07659 0.00069 0.00062 0.00136 0.00192 2.07851 + A81 2.12463 0.00120 0.00147 0.00106 0.00251 2.12714 + A82 2.07441 -0.00028 0.00123 -0.00166 -0.00047 2.07394 + A83 2.08414 -0.00092 -0.00284 0.00062 -0.00225 2.08189 + A84 2.12002 0.00075 0.00261 -0.00125 0.00140 2.12141 + A85 2.07761 -0.00022 -0.00126 0.00107 -0.00017 2.07744 + A86 2.08556 -0.00052 -0.00143 0.00017 -0.00124 2.08432 + A87 2.12314 -0.00018 -0.00057 -0.00021 -0.00076 2.12237 + A88 2.07816 0.00005 0.00007 0.00036 0.00043 2.07859 + A89 2.08186 0.00012 0.00045 -0.00011 0.00034 2.08220 + A90 2.04471 -0.00073 -0.00206 0.00028 -0.00194 2.04278 + A91 2.12795 0.00124 0.00163 0.00074 0.00221 2.13016 + A92 2.10995 -0.00052 0.00058 -0.00012 0.00030 2.11025 + A93 1.94029 -0.00101 -0.00223 0.00077 -0.00146 1.93883 + A94 1.94576 0.00111 0.00208 -0.00092 0.00115 1.94691 + A95 1.94037 0.00026 -0.00007 0.00148 0.00141 1.94177 + A96 1.86999 -0.00029 0.00020 -0.00210 -0.00189 1.86810 + A97 1.88151 0.00020 0.00131 -0.00163 -0.00032 1.88118 + A98 1.88279 -0.00030 -0.00127 0.00229 0.00102 1.88382 + D1 -0.00525 -0.00018 0.02166 -0.02178 -0.00016 -0.00540 + D2 3.12939 -0.00019 0.01133 -0.01329 -0.00189 3.12750 + D3 -3.12161 -0.00054 0.00583 -0.01235 -0.00660 -3.12821 + D4 0.01302 -0.00055 -0.00450 -0.00385 -0.00833 0.00469 + D5 0.03230 0.00058 -0.01990 0.01423 -0.00576 0.02653 + D6 -3.10844 -0.00071 -0.02413 0.02233 -0.00183 -3.11027 + D7 -3.13420 0.00094 -0.00427 0.00490 0.00058 -3.13362 + D8 0.00825 -0.00035 -0.00850 0.01300 0.00452 0.01276 + D9 -0.02450 0.00002 0.00278 0.00617 0.00909 -0.01541 + D10 3.13367 -0.00011 -0.01793 0.01530 -0.00246 3.13121 + D11 3.12404 0.00003 0.01312 -0.00231 0.01083 3.13487 + D12 -0.00097 -0.00010 -0.00759 0.00682 -0.00072 -0.00169 + D13 0.02552 -0.00022 -0.02763 0.01610 -0.01158 0.01394 + D14 -3.11657 -0.00014 -0.06279 0.03798 -0.02433 -3.14090 + D15 -3.13211 -0.00009 -0.00753 0.00725 -0.00043 -3.13254 + D16 0.00899 -0.00002 -0.04270 0.02913 -0.01319 -0.00420 + D17 0.00274 0.00071 0.02969 -0.02401 0.00560 0.00834 + D18 3.09582 0.00463 0.04727 0.01072 0.05794 -3.12942 + D19 -3.13833 0.00062 0.06508 -0.04689 0.01849 -3.11984 + D20 -0.04526 0.00454 0.08266 -0.01216 0.07084 0.02558 + D21 3.07708 0.00183 0.09469 -0.06523 0.02957 3.10665 + D22 -0.06057 0.00039 0.08362 -0.05913 0.02460 -0.03597 + D23 -0.06504 0.00191 0.05825 -0.04189 0.01625 -0.04879 + D24 3.08050 0.00048 0.04719 -0.03580 0.01129 3.09178 + D25 -0.03144 -0.00091 -0.00619 0.00913 0.00297 -0.02847 + D26 3.10929 0.00040 -0.00189 0.00090 -0.00103 3.10826 + D27 -3.12360 -0.00401 -0.02371 -0.02678 -0.05039 3.10919 + D28 0.01712 -0.00270 -0.01941 -0.03501 -0.05439 -0.03727 + D29 -3.08391 -0.00018 -0.11391 0.09710 -0.01665 -3.10056 + D30 -1.43904 0.00060 -0.05783 -0.01606 -0.07388 -1.51292 + D31 0.01081 0.00330 -0.09715 0.13109 0.03393 0.04474 + D32 1.65569 0.00407 -0.04107 0.01793 -0.02331 1.63238 + D33 -1.42604 0.00490 0.01901 -0.01789 0.00118 -1.42485 + D34 1.78735 0.00566 0.00992 -0.05821 -0.04819 1.73916 + D35 3.04849 -0.00926 0.00400 -0.02352 -0.01961 3.02887 + D36 -0.02131 -0.00850 -0.00508 -0.06384 -0.06899 -0.09030 + D37 -0.33223 -0.00753 0.11508 0.04116 0.15704 -0.17520 + D38 1.33899 -0.00036 0.12791 0.00913 0.13623 1.47522 + D39 -3.11868 -0.00072 -0.02141 -0.07106 -0.09254 3.07196 + D40 0.01760 -0.00197 -0.03668 -0.06866 -0.10531 -0.08771 + D41 -0.05477 -0.00155 -0.01103 -0.02801 -0.03907 -0.09384 + D42 3.08152 -0.00281 -0.02630 -0.02561 -0.05184 3.02967 + D43 2.22806 -0.00026 0.01405 -0.01348 0.00053 2.22859 + D44 -0.89818 -0.00067 0.00633 -0.02776 -0.02144 -0.91962 + D45 -0.90838 0.00093 0.02865 -0.01579 0.01286 -0.89552 + D46 2.24856 0.00052 0.02093 -0.03007 -0.00910 2.23946 + D47 2.47172 0.00431 0.00429 0.06341 0.06776 2.53948 + D48 -0.67514 0.00308 -0.01062 0.06575 0.05507 -0.62007 + D49 -3.11142 -0.00034 -0.00801 -0.01431 -0.02238 -3.13379 + D50 0.01948 -0.00024 -0.00697 -0.01329 -0.02031 -0.00083 + D51 0.01486 0.00006 -0.00029 -0.00015 -0.00043 0.01443 + D52 -3.13743 0.00016 0.00075 0.00087 0.00164 -3.13579 + D53 3.12057 0.00029 0.00782 0.01254 0.02030 3.14087 + D54 -0.03329 0.00028 0.00684 0.01105 0.01785 -0.01544 + D55 -0.00587 -0.00011 0.00019 -0.00156 -0.00137 -0.00725 + D56 3.12345 -0.00011 -0.00079 -0.00304 -0.00382 3.11963 + D57 -0.01439 0.00001 -0.00028 0.00077 0.00048 -0.01392 + D58 3.12845 0.00004 0.00073 0.00171 0.00243 3.13088 + D59 3.13791 -0.00009 -0.00132 -0.00024 -0.00159 3.13632 + D60 -0.00243 -0.00006 -0.00031 0.00069 0.00037 -0.00206 + D61 -0.00362 0.00010 0.00051 0.00264 0.00314 -0.00049 + D62 3.13504 0.00001 -0.00073 0.00072 -0.00001 3.13503 + D63 -3.13290 0.00010 0.00148 0.00416 0.00563 -3.12727 + D64 0.00577 0.00002 0.00025 0.00224 0.00248 0.00825 + D65 0.00483 -0.00002 0.00095 0.00034 0.00130 0.00613 + D66 -3.13292 -0.00000 0.00074 0.00072 0.00147 -3.13145 + D67 -3.13802 -0.00005 -0.00006 -0.00059 -0.00066 -3.13868 + D68 0.00742 -0.00004 -0.00028 -0.00021 -0.00050 0.00693 + D69 0.00418 -0.00003 -0.00107 -0.00203 -0.00310 0.00109 + D70 -3.14126 -0.00005 -0.00086 -0.00241 -0.00326 3.13866 + D71 -3.13447 0.00005 0.00017 -0.00010 0.00007 -3.13440 + D72 0.00327 0.00003 0.00038 -0.00048 -0.00010 0.00317 + D73 0.01844 -0.00013 -0.00327 -0.00641 -0.00968 0.00876 + D74 -3.13966 -0.00017 -0.01491 -0.01142 -0.02630 3.11722 + D75 -3.13025 -0.00017 -0.00261 -0.00893 -0.01154 3.14140 + D76 -0.00516 -0.00021 -0.01424 -0.01394 -0.02816 -0.03333 + D77 0.00884 0.00004 -0.00009 -0.00014 -0.00024 0.00861 + D78 3.14085 0.00006 0.00209 -0.00342 -0.00133 3.13952 + D79 -3.12567 0.00008 -0.00075 0.00237 0.00162 -3.12405 + D80 0.00633 0.00010 0.00143 -0.00090 0.00053 0.00686 + D81 -0.02689 0.00001 0.00034 0.00730 0.00764 -0.01925 + D82 3.11751 -0.00005 -0.00411 0.00809 0.00397 3.12148 + D83 3.13125 0.00008 0.01202 0.01240 0.02445 -3.12748 + D84 -0.00754 0.00002 0.00757 0.01318 0.02078 0.01325 + D85 1.94788 -0.00018 -0.02576 0.07316 0.04738 1.99526 + D86 -1.21028 -0.00024 -0.03746 0.06811 0.03066 -1.17962 + D87 0.00829 0.00020 0.00605 -0.00168 0.00438 0.01267 + D88 -3.13752 0.00000 0.00148 -0.00014 0.00135 -3.13617 + D89 -3.13610 0.00027 0.01050 -0.00247 0.00805 -3.12806 + D90 0.00127 0.00007 0.00593 -0.00093 0.00502 0.00628 + D91 0.01838 -0.00029 -0.00924 -0.00477 -0.01402 0.00436 + D92 -3.08501 -0.00065 -0.02380 -0.01791 -0.04171 -3.12672 + D93 -3.11898 -0.00009 -0.00467 -0.00631 -0.01097 -3.12995 + D94 0.06082 -0.00045 -0.01923 -0.01945 -0.03866 0.02215 + D95 -0.02699 0.00017 0.00625 0.00568 0.01193 -0.01506 + D96 3.12421 0.00015 0.00407 0.00896 0.01303 3.13725 + D97 3.07620 0.00053 0.02089 0.01887 0.03976 3.11596 + D98 -0.05579 0.00052 0.01870 0.02216 0.04086 -0.01492 + D99 1.35889 0.00015 0.00634 0.01527 0.02161 1.38050 + D100 -2.84305 0.00053 0.01126 0.01937 0.03064 -2.81241 + D101 -0.71454 -0.00006 0.00260 0.01423 0.01684 -0.69771 + D102 -1.74342 -0.00022 -0.00863 0.00178 -0.00686 -1.75028 + D103 0.33783 0.00016 -0.00371 0.00588 0.00217 0.34000 + D104 2.46633 -0.00043 -0.01237 0.00074 -0.01163 2.45471 + D105 1.54065 0.00296 -0.03879 -0.03807 -0.07681 1.46384 + D106 -1.57067 -0.00398 -0.06348 -0.06408 -0.12761 -1.69828 + D107 3.13310 -0.00775 -0.02290 -0.04548 -0.06842 3.06468 + D108 0.00040 -0.00527 -0.02159 -0.02844 -0.05008 -0.04968 + D109 -0.03710 -0.00124 0.00045 -0.02087 -0.02039 -0.05750 + D110 3.11338 0.00124 0.00176 -0.00383 -0.00205 3.11133 + D111 -3.13726 0.00803 0.02714 0.04680 0.07386 -3.06340 + D112 0.00680 0.00503 0.01166 0.03723 0.04883 0.05563 + D113 0.03286 0.00143 0.00389 0.02218 0.02609 0.05895 + D114 -3.10627 -0.00158 -0.01159 0.01261 0.00106 -3.10521 + D115 0.01140 -0.00037 -0.00582 0.00451 -0.00130 0.01010 + D116 -3.13238 0.00155 0.00594 0.00020 0.00615 -3.12623 + D117 -3.13908 -0.00285 -0.00712 -0.01254 -0.01968 3.12443 + D118 0.00034 -0.00093 0.00463 -0.01685 -0.01224 -0.01190 + D119 -0.00284 0.00006 -0.00294 -0.00727 -0.01024 -0.01308 + D120 3.13055 -0.00166 -0.00797 -0.00033 -0.00833 3.12222 + D121 3.13627 0.00308 0.01257 0.00235 0.01491 -3.13200 + D122 -0.01352 0.00136 0.00754 0.00928 0.01682 0.00330 + D123 0.01979 0.00184 0.00660 0.01132 0.01791 0.03771 + D124 -3.08584 0.00224 0.00089 -0.01692 -0.01604 -3.10188 + D125 -3.11961 -0.00009 -0.00521 0.01565 0.01044 -3.10917 + D126 0.05794 0.00031 -0.01091 -0.01260 -0.02352 0.03443 + D127 -0.02400 -0.00168 -0.00229 -0.00997 -0.01225 -0.03625 + D128 3.08203 -0.00204 0.00337 0.01798 0.02133 3.10336 + D129 3.12582 0.00004 0.00276 -0.01693 -0.01417 3.11165 + D130 -0.05134 -0.00031 0.00842 0.01103 0.01942 -0.03192 + D131 2.08190 -0.00076 0.06311 -0.15461 -0.09149 1.99041 + D132 -2.11597 -0.00107 0.06325 -0.15736 -0.09410 -2.21007 + D133 -0.01437 -0.00051 0.06300 -0.15406 -0.09105 -0.10542 + D134 -1.02240 -0.00035 0.05723 -0.18391 -0.12670 -1.14910 + D135 1.06291 -0.00065 0.05737 -0.18666 -0.12931 0.93360 + D136 -3.11868 -0.00009 0.05712 -0.18336 -0.12625 3.03826 + Item Value Threshold Converged? + Maximum Force 0.042054 0.000450 NO + RMS Force 0.004013 0.000300 NO + Maximum Displacement 1.432080 0.001800 NO + RMS Displacement 0.261432 0.001200 NO + Predicted change in Energy=-2.101103D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.514496 -2.122791 1.963757 + 2 6 0 1.450966 -3.149026 1.908784 + 3 6 0 2.333218 -3.225711 0.841213 + 4 6 0 2.286310 -2.294841 -0.196584 + 5 6 0 1.338584 -1.286711 -0.108310 + 6 6 0 0.461149 -1.167631 0.956606 + 7 1 0 -0.170371 -2.048501 2.800700 + 8 1 0 1.496912 -3.884339 2.704086 + 9 1 0 3.075720 -4.013113 0.786975 + 10 1 0 -0.249929 -0.353398 1.017161 + 11 53 0 1.262869 0.118212 -1.715565 + 12 6 0 3.256670 -2.384745 -1.366035 + 13 8 0 3.082421 -1.501897 -2.261727 + 14 8 0 4.109942 -3.273794 -1.358721 + 15 6 0 -0.257544 1.284038 -0.842651 + 16 6 0 -1.565021 1.005013 -0.893454 + 17 6 0 -2.523403 1.867638 -0.156809 + 18 6 0 -3.631370 2.425051 -0.799132 + 19 6 0 -2.315490 2.117135 1.200329 + 20 6 0 -4.508852 3.235786 -0.093084 + 21 1 0 -3.800212 2.229643 -1.852513 + 22 6 0 -3.201950 2.923179 1.906253 + 23 1 0 -1.466458 1.667637 1.703930 + 24 6 0 -4.298386 3.483650 1.261275 + 25 1 0 -5.361633 3.673581 -0.600001 + 26 1 0 -3.036771 3.107274 2.962082 + 27 1 0 -4.991367 4.110097 1.812258 + 28 6 0 -4.872484 -0.773210 -1.315818 + 29 6 0 -3.573559 -0.895651 -0.833433 + 30 6 0 -3.347447 -1.471767 0.415845 + 31 6 0 -4.422168 -1.899265 1.181488 + 32 6 0 -5.734989 -1.777342 0.717278 + 33 6 0 -5.940390 -1.217261 -0.543615 + 34 1 0 -5.054539 -0.325906 -2.286471 + 35 1 0 -2.336042 -1.586672 0.788602 + 36 1 0 -4.236923 -2.342096 2.155271 + 37 1 0 -6.950949 -1.116246 -0.926603 + 38 16 0 -2.200250 -0.358861 -1.842746 + 39 1 0 0.116039 2.172504 -0.348767 + 40 6 0 -6.891932 -2.227626 1.566098 + 41 1 0 -7.121865 -1.476848 2.329600 + 42 1 0 -7.790539 -2.378611 0.964421 + 43 1 0 -6.660472 -3.160676 2.085816 + 44 16 0 4.231912 3.218696 -0.646278 + 45 6 0 3.842855 2.039769 0.607515 + 46 6 0 4.463819 0.780520 0.677843 + 47 6 0 2.900917 2.318850 1.618727 + 48 6 0 4.214870 -0.106304 1.723087 + 49 1 0 5.177250 0.501913 -0.092615 + 50 6 0 2.657716 1.432154 2.659223 + 51 1 0 2.367281 3.264536 1.590880 + 52 6 0 3.325316 0.207107 2.748957 + 53 1 0 4.732154 -1.062535 1.738215 + 54 1 0 1.933981 1.701459 3.425468 + 55 6 0 3.085478 -0.721475 3.910425 + 56 1 0 3.441480 -0.280159 4.847997 + 57 1 0 2.020574 -0.935090 4.040830 + 58 1 0 3.604872 -1.672720 3.770915 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1419188 0.0651757 0.0606109 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5021.4881497749 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5021.4332870522 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5021.4236867054 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.05D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.07D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.996965 0.076239 0.015681 -0.001309 Ang= 8.93 deg. + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999719 0.007430 -0.017743 0.013848 Ang= 2.72 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72766875. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1740. + Iteration 1 A*A^-1 deviation from orthogonality is 5.43D-15 for 1323 223. + Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 4900. + Iteration 1 A^-1*A deviation from orthogonality is 1.48D-13 for 1411 1328. + Error on total polarization charges = 0.06541 + SCF Done: E(RwB97XD) = -8986.06023423 A.U. after 17 cycles + NFock= 17 Conv=0.75D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.02 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000774862 0.000434203 0.000693212 + 2 6 -0.000514892 -0.000349243 -0.000033581 + 3 6 -0.000340248 0.000027893 -0.000064407 + 4 6 -0.000299913 -0.000477485 -0.000227534 + 5 6 -0.000319916 0.001608437 -0.000064754 + 6 6 -0.000146631 -0.000075790 -0.000252368 + 7 1 -0.000058711 0.000114784 0.000070587 + 8 1 0.000044388 -0.000034252 0.000006947 + 9 1 0.000129051 -0.000032721 -0.000235677 + 10 1 -0.000209474 -0.000471098 0.000258588 + 11 53 0.003484347 -0.003074037 -0.000812228 + 12 6 0.000640494 0.000476983 0.000114664 + 13 8 -0.001435905 0.000825215 -0.000332443 + 14 8 0.000024699 -0.000249172 -0.000104818 + 15 6 -0.000295977 -0.000169696 0.000598394 + 16 6 0.000525883 0.001190930 -0.000278484 + 17 6 -0.000603231 -0.000463469 0.000048620 + 18 6 -0.000087598 0.000003316 0.000179638 + 19 6 -0.000078561 0.000113858 -0.000080683 + 20 6 -0.000098318 0.000179715 0.000041550 + 21 1 -0.000002790 -0.000015009 0.000098286 + 22 6 0.000066713 -0.000075597 0.000013079 + 23 1 0.000160094 -0.000110095 -0.000020753 + 24 6 -0.000092822 0.000083166 -0.000023294 + 25 1 -0.000001771 0.000036990 -0.000014326 + 26 1 -0.000020914 0.000000069 0.000000694 + 27 1 0.000010665 0.000008970 -0.000025386 + 28 6 0.000183352 0.000173122 -0.000032815 + 29 6 -0.000146489 0.000129828 -0.000127772 + 30 6 -0.000143432 -0.000073466 -0.000290315 + 31 6 0.000227835 0.000494888 0.000192018 + 32 6 -0.000239439 -0.000474912 -0.000035560 + 33 6 -0.000129166 0.000162685 0.000330463 + 34 1 -0.000000343 0.000040568 -0.000047072 + 35 1 -0.000009563 -0.000018104 0.000053061 + 36 1 -0.000110971 -0.000035641 0.000050381 + 37 1 -0.000012023 -0.000175824 -0.000024563 + 38 16 -0.000397711 -0.000163949 0.000004717 + 39 1 -0.000029030 0.000320616 0.000359117 + 40 6 0.000069994 0.000253323 -0.000054578 + 41 1 -0.000006777 -0.000050847 -0.000093368 + 42 1 -0.000021734 0.000061412 -0.000001374 + 43 1 0.000052563 -0.000061050 -0.000022636 + 44 16 -0.000659641 -0.000362607 -0.001323113 + 45 6 -0.000752727 0.000335475 0.001764875 + 46 6 0.001500675 -0.000118777 -0.000230915 + 47 6 0.000308655 0.000062883 -0.000786703 + 48 6 0.000370504 0.000249687 -0.000395110 + 49 1 -0.000320672 0.000068333 0.000278400 + 50 6 -0.000726445 -0.000431714 0.000253477 + 51 1 0.000216311 0.000048002 0.000264670 + 52 6 -0.001164027 -0.000106785 0.000353572 + 53 1 0.000012225 0.000147103 -0.000104424 + 54 1 0.000099677 -0.000041705 -0.000067146 + 55 6 0.000266080 0.000278040 0.000336611 + 56 1 0.000350765 -0.000192107 -0.000125036 + 57 1 0.000159657 0.000013226 -0.000087587 + 58 1 -0.000201625 -0.000038569 0.000055199 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003484347 RMS 0.000527495 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005286569 RMS 0.000678468 + Search for a local minimum. + Step number 30 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 29 28 30 + DE= -2.03D-03 DEPred=-2.10D-03 R= 9.66D-01 + TightC=F SS= 1.41D+00 RLast= 7.21D-01 DXNew= 1.2985D+00 2.1628D+00 + Trust test= 9.66D-01 RLast= 7.21D-01 DXMaxT set to 1.30D+00 + ITU= 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 + ITU= 1 1 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00006 0.00003 0.00105 0.00323 0.00435 + Eigenvalues --- 0.00748 0.00838 0.00958 0.01149 0.01507 + Eigenvalues --- 0.01583 0.01640 0.01680 0.01722 0.01755 + Eigenvalues --- 0.01771 0.01779 0.01790 0.01805 0.01842 + Eigenvalues --- 0.01907 0.02064 0.02082 0.02096 0.02177 + Eigenvalues --- 0.02243 0.02275 0.02378 0.02380 0.02419 + Eigenvalues --- 0.02438 0.02459 0.02559 0.02567 0.02588 + Eigenvalues --- 0.02609 0.02654 0.02662 0.02728 0.02771 + Eigenvalues --- 0.02859 0.02876 0.02907 0.02939 0.02953 + Eigenvalues --- 0.03107 0.03345 0.04455 0.04954 0.05560 + Eigenvalues --- 0.05612 0.05759 0.05772 0.06502 0.08356 + Eigenvalues --- 0.09624 0.09784 0.10314 0.10744 0.11084 + Eigenvalues --- 0.11164 0.11286 0.11360 0.11373 0.11500 + Eigenvalues --- 0.11771 0.11779 0.11889 0.12007 0.12050 + Eigenvalues --- 0.12106 0.12182 0.12206 0.12319 0.12560 + Eigenvalues --- 0.12588 0.12653 0.12958 0.14147 0.14252 + Eigenvalues --- 0.14345 0.14526 0.14643 0.15152 0.16254 + Eigenvalues --- 0.17046 0.17151 0.17409 0.17770 0.18137 + Eigenvalues --- 0.18296 0.18384 0.19101 0.19278 0.19329 + Eigenvalues --- 0.19393 0.19479 0.19527 0.19568 0.19652 + Eigenvalues --- 0.19932 0.20262 0.20831 0.21801 0.23293 + Eigenvalues --- 0.23748 0.25705 0.26356 0.26799 0.27018 + Eigenvalues --- 0.28665 0.28802 0.29294 0.32321 0.32398 + Eigenvalues --- 0.32875 0.33518 0.33670 0.33990 0.34176 + Eigenvalues --- 0.34534 0.34645 0.35166 0.35423 0.35714 + Eigenvalues --- 0.35764 0.35817 0.35960 0.36017 0.36030 + Eigenvalues --- 0.36059 0.36118 0.36144 0.36152 0.36255 + Eigenvalues --- 0.36263 0.36287 0.36351 0.36485 0.36579 + Eigenvalues --- 0.37247 0.37861 0.39430 0.41248 0.41474 + Eigenvalues --- 0.42001 0.42259 0.42338 0.42652 0.42949 + Eigenvalues --- 0.46269 0.46897 0.46998 0.47562 0.47704 + Eigenvalues --- 0.47802 0.47886 0.48039 0.50456 0.50855 + Eigenvalues --- 0.51425 0.51716 0.53288 0.58769 0.65299 + Eigenvalues --- 0.77228 0.84342 2.22507 + RFO step: Lambda=-1.46101576D-03 EMin=-6.20947521D-05 + Quartic linear search produced a step of 0.02427. + Iteration 1 RMS(Cart)= 0.32391247 RMS(Int)= 0.01397641 + Iteration 2 RMS(Cart)= 0.06486418 RMS(Int)= 0.00021862 + Iteration 3 RMS(Cart)= 0.00075207 RMS(Int)= 0.00006159 + Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00006159 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62744 0.00061 -0.00005 -0.00205 -0.00209 2.62535 + R2 2.62497 0.00092 -0.00007 0.00404 0.00396 2.62893 + R3 2.04844 0.00014 -0.00001 0.00082 0.00080 2.04925 + R4 2.62118 0.00032 0.00002 0.00374 0.00377 2.62495 + R5 2.04868 0.00002 0.00000 0.00021 0.00022 2.04889 + R6 2.63598 -0.00051 0.00005 -0.00267 -0.00262 2.63336 + R7 2.04776 0.00004 -0.00002 0.00027 0.00026 2.04802 + R8 2.62005 -0.00185 -0.00003 0.00349 0.00345 2.62351 + R9 2.87667 -0.00070 0.00026 0.00412 0.00437 2.88104 + R10 2.61720 0.00003 -0.00002 -0.00318 -0.00320 2.61399 + R11 4.03659 -0.00069 -0.00006 -0.01803 -0.01808 4.01851 + R12 2.04604 -0.00036 0.00005 0.00153 0.00158 2.04762 + R13 3.97866 0.00185 -0.00074 0.01236 0.01162 3.99028 + R14 8.36011 -0.00051 0.00188 -0.35177 -0.34990 8.01021 + R15 2.39932 0.00082 -0.00019 -0.00030 -0.00049 2.39883 + R16 2.32869 0.00019 0.00008 0.00107 0.00115 2.32984 + R17 2.52823 0.00094 -0.00000 -0.00046 -0.00046 2.52777 + R18 2.04655 0.00022 -0.00005 0.00146 0.00141 2.04795 + R19 2.80627 0.00009 -0.00005 0.00016 0.00011 2.80638 + R20 3.36181 0.00021 -0.00032 0.00040 0.00008 3.36190 + R21 2.63945 0.00010 -0.00001 -0.00027 -0.00029 2.63917 + R22 2.63703 -0.00006 -0.00002 0.00023 0.00022 2.63725 + R23 2.62241 0.00020 -0.00001 0.00074 0.00073 2.62315 + R24 2.04955 -0.00005 0.00001 0.00004 0.00005 2.04960 + R25 2.62791 0.00004 -0.00000 -0.00015 -0.00016 2.62775 + R26 2.04974 0.00015 0.00001 0.00082 0.00082 2.05056 + R27 2.63210 -0.00005 0.00002 -0.00019 -0.00017 2.63193 + R28 2.04917 0.00002 -0.00000 0.00010 0.00010 2.04927 + R29 2.62685 0.00011 -0.00001 0.00065 0.00064 2.62749 + R30 2.04924 -0.00001 -0.00000 0.00018 0.00018 2.04942 + R31 2.04950 -0.00001 -0.00000 -0.00003 -0.00003 2.04947 + R32 2.62862 -0.00000 -0.00003 0.00065 0.00062 2.62924 + R33 2.62794 0.00017 0.00001 -0.00017 -0.00015 2.62779 + R34 2.04876 0.00004 0.00001 0.00045 0.00046 2.04921 + R35 2.63461 -0.00003 0.00001 -0.00021 -0.00020 2.63441 + R36 3.37666 0.00021 -0.00005 0.00076 0.00071 3.37737 + R37 2.62120 0.00023 -0.00004 0.00062 0.00058 2.62178 + R38 2.04849 0.00001 -0.00003 0.00052 0.00049 2.04899 + R39 2.64147 0.00008 0.00000 -0.00004 -0.00004 2.64143 + R40 2.05161 0.00001 0.00000 0.00002 0.00003 2.05164 + R41 2.63597 -0.00021 0.00000 0.00012 0.00012 2.63609 + R42 2.84199 -0.00014 0.00001 -0.00023 -0.00022 2.84177 + R43 2.05113 -0.00001 -0.00000 0.00005 0.00005 2.05118 + R44 2.06964 -0.00007 0.00002 0.00107 0.00109 2.07073 + R45 2.06344 0.00001 -0.00000 -0.00075 -0.00075 2.06269 + R46 2.06514 0.00002 -0.00001 -0.00077 -0.00078 2.06436 + R47 3.33430 0.00138 -0.00027 0.00290 0.00263 3.33693 + R48 2.65656 0.00008 0.00005 -0.00512 -0.00506 2.65150 + R49 2.66423 -0.00018 0.00005 0.00068 0.00074 2.66497 + R50 2.63274 -0.00016 -0.00001 0.00259 0.00258 2.63532 + R51 2.05295 -0.00034 0.00006 -0.00074 -0.00067 2.05228 + R52 2.62394 0.00046 -0.00003 -0.00182 -0.00186 2.62207 + R53 2.05265 -0.00013 0.00001 -0.00078 -0.00077 2.05188 + R54 2.63340 0.00031 -0.00003 -0.00056 -0.00059 2.63281 + R55 2.05467 -0.00017 0.00002 -0.00024 -0.00023 2.05444 + R56 2.64189 -0.00006 0.00003 0.00304 0.00306 2.64495 + R57 2.05577 -0.00011 0.00001 -0.00040 -0.00039 2.05538 + R58 2.84640 0.00012 0.00001 0.00155 0.00155 2.84796 + R59 2.07056 0.00003 0.00005 0.00082 0.00086 2.07142 + R60 2.06720 -0.00018 0.00000 -0.00214 -0.00214 2.06506 + R61 2.06500 -0.00001 -0.00001 -0.00055 -0.00056 2.06444 + A1 2.09987 -0.00010 -0.00004 0.00018 0.00012 2.09999 + A2 2.10209 0.00010 0.00000 0.00112 0.00113 2.10322 + A3 2.08107 0.00000 0.00003 -0.00127 -0.00123 2.07984 + A4 2.09398 -0.00000 0.00004 0.00003 0.00005 2.09404 + A5 2.09458 0.00004 -0.00002 0.00074 0.00072 2.09530 + A6 2.09459 -0.00004 -0.00002 -0.00073 -0.00074 2.09384 + A7 2.11103 -0.00057 0.00004 -0.00127 -0.00127 2.10976 + A8 2.11124 0.00054 0.00001 0.00364 0.00363 2.11488 + A9 2.06090 0.00003 -0.00004 -0.00242 -0.00247 2.05842 + A10 2.04975 0.00085 -0.00014 0.00189 0.00167 2.05142 + A11 2.10681 0.00289 -0.00002 0.00025 0.00020 2.10701 + A12 2.12655 -0.00374 0.00020 -0.00195 -0.00179 2.12476 + A13 2.14663 0.00051 0.00013 -0.00104 -0.00095 2.14568 + A14 2.04267 -0.00529 0.00048 -0.01677 -0.01628 2.02639 + A15 2.09388 0.00478 -0.00061 0.01778 0.01716 2.11104 + A16 2.06468 -0.00068 -0.00001 0.00024 0.00020 2.06488 + A17 2.09645 0.00013 0.00004 -0.00091 -0.00086 2.09560 + A18 2.12204 0.00054 -0.00003 0.00067 0.00066 2.12270 + A19 1.64870 0.00051 -0.00010 -0.00860 -0.00897 1.63973 + A20 1.82895 0.00092 0.00026 -0.01211 -0.01235 1.81660 + A21 1.56716 -0.00132 -0.00357 -0.05184 -0.05558 1.51158 + A22 1.99698 -0.00217 0.00027 0.00043 0.00068 1.99766 + A23 2.07081 0.00126 -0.00022 0.00373 0.00349 2.07429 + A24 2.21539 0.00091 -0.00004 -0.00415 -0.00420 2.21119 + A25 2.18279 0.00252 -0.00027 0.01834 0.01807 2.20086 + A26 1.97603 -0.00097 -0.00015 -0.00774 -0.00790 1.96813 + A27 2.12414 -0.00155 0.00045 -0.01071 -0.01028 2.11386 + A28 2.08371 0.00017 -0.00028 0.00458 0.00429 2.08800 + A29 2.12835 0.00150 -0.00005 -0.00809 -0.00816 2.12019 + A30 2.07099 -0.00167 0.00034 0.00367 0.00399 2.07498 + A31 2.11255 0.00038 0.00007 0.00303 0.00309 2.11564 + A32 2.08304 -0.00026 -0.00018 -0.00203 -0.00222 2.08082 + A33 2.08757 -0.00012 0.00011 -0.00095 -0.00084 2.08673 + A34 2.09528 0.00010 -0.00008 0.00077 0.00068 2.09596 + A35 2.09236 -0.00008 0.00003 -0.00064 -0.00062 2.09174 + A36 2.09552 -0.00002 0.00006 -0.00012 -0.00007 2.09545 + A37 2.09711 0.00006 -0.00005 0.00056 0.00052 2.09763 + A38 2.08756 -0.00013 -0.00004 -0.00236 -0.00240 2.08516 + A39 2.09842 0.00008 0.00009 0.00182 0.00190 2.10033 + A40 2.09803 -0.00005 0.00001 -0.00009 -0.00008 2.09795 + A41 2.08897 0.00004 0.00000 -0.00000 -0.00000 2.08897 + A42 2.09618 0.00001 -0.00001 0.00009 0.00008 2.09626 + A43 2.09551 0.00006 -0.00003 0.00021 0.00018 2.09569 + A44 2.08927 -0.00001 0.00002 0.00030 0.00032 2.08959 + A45 2.09839 -0.00005 0.00001 -0.00050 -0.00049 2.09790 + A46 2.09278 -0.00005 0.00004 -0.00051 -0.00047 2.09232 + A47 2.09466 0.00001 -0.00002 -0.00006 -0.00008 2.09458 + A48 2.09573 0.00004 -0.00002 0.00057 0.00054 2.09628 + A49 2.09026 0.00010 -0.00004 0.00062 0.00059 2.09085 + A50 2.09857 -0.00006 0.00003 0.00162 0.00165 2.10021 + A51 2.09433 -0.00005 0.00001 -0.00223 -0.00222 2.09210 + A52 2.09274 -0.00012 0.00005 -0.00167 -0.00166 2.09108 + A53 2.08904 -0.00019 -0.00010 0.00302 0.00287 2.09192 + A54 2.10092 0.00032 0.00005 -0.00086 -0.00085 2.10007 + A55 2.09014 0.00007 -0.00003 0.00147 0.00144 2.09158 + A56 2.09815 0.00002 0.00002 -0.00086 -0.00085 2.09730 + A57 2.09489 -0.00009 0.00001 -0.00061 -0.00061 2.09428 + A58 2.11473 -0.00007 0.00001 -0.00062 -0.00060 2.11413 + A59 2.08129 0.00015 -0.00005 0.00088 0.00083 2.08212 + A60 2.08715 -0.00008 0.00003 -0.00027 -0.00024 2.08691 + A61 2.06408 0.00003 -0.00001 -0.00037 -0.00042 2.06366 + A62 2.10477 0.00001 -0.00001 0.00176 0.00169 2.10647 + A63 2.11429 -0.00004 0.00001 -0.00156 -0.00160 2.11268 + A64 2.11422 -0.00001 0.00001 0.00036 0.00037 2.11459 + A65 2.08210 -0.00004 0.00001 -0.00052 -0.00051 2.08159 + A66 2.08681 0.00005 -0.00002 0.00016 0.00014 2.08695 + A67 1.77555 -0.00121 0.00004 -0.00085 -0.00081 1.77475 + A68 1.92807 -0.00008 0.00001 -0.00532 -0.00532 1.92276 + A69 1.94280 0.00006 0.00002 0.00132 0.00133 1.94413 + A70 1.94026 -0.00009 0.00001 0.00219 0.00219 1.94245 + A71 1.88194 -0.00002 -0.00000 -0.00304 -0.00305 1.87889 + A72 1.87362 0.00009 -0.00004 0.00078 0.00074 1.87437 + A73 1.89473 0.00004 0.00000 0.00403 0.00403 1.89876 + A74 1.11018 0.00226 -0.00142 0.02397 0.02255 1.13273 + A75 2.13727 -0.00041 0.00005 0.00506 0.00490 2.14217 + A76 2.12319 0.00029 0.00003 -0.00899 -0.00917 2.11402 + A77 2.02256 0.00012 -0.00008 0.00453 0.00434 2.02690 + A78 2.12797 -0.00020 0.00008 -0.00366 -0.00354 2.12443 + A79 2.07639 0.00026 -0.00011 0.00343 0.00327 2.07965 + A80 2.07851 -0.00006 0.00002 0.00052 0.00049 2.07900 + A81 2.12714 -0.00001 0.00000 -0.00072 -0.00067 2.12647 + A82 2.07394 0.00019 -0.00006 0.00203 0.00193 2.07587 + A83 2.08189 -0.00018 0.00006 -0.00119 -0.00117 2.08073 + A84 2.12141 0.00034 -0.00007 0.00146 0.00144 2.12285 + A85 2.07744 -0.00022 0.00005 -0.00092 -0.00091 2.07653 + A86 2.08432 -0.00012 0.00003 -0.00058 -0.00059 2.08374 + A87 2.12237 0.00003 0.00000 -0.00168 -0.00164 2.12073 + A88 2.07859 -0.00004 0.00001 0.00052 0.00048 2.07907 + A89 2.08220 0.00001 -0.00001 0.00108 0.00101 2.08321 + A90 2.04278 -0.00028 0.00004 0.00010 0.00002 2.04280 + A91 2.13016 -0.00000 -0.00001 0.00334 0.00313 2.13329 + A92 2.11025 0.00028 -0.00002 -0.00350 -0.00371 2.10654 + A93 1.93883 -0.00021 0.00006 -0.00504 -0.00499 1.93384 + A94 1.94691 -0.00001 -0.00006 0.00226 0.00220 1.94911 + A95 1.94177 0.00012 0.00004 0.00003 0.00006 1.94183 + A96 1.86810 0.00021 -0.00005 0.00152 0.00146 1.86956 + A97 1.88118 -0.00003 -0.00006 -0.00218 -0.00225 1.87893 + A98 1.88382 -0.00007 0.00008 0.00355 0.00362 1.88744 + D1 -0.00540 0.00020 -0.00090 -0.00840 -0.00929 -0.01469 + D2 3.12750 0.00013 -0.00051 -0.00271 -0.00320 3.12429 + D3 -3.12821 -0.00003 -0.00040 -0.01010 -0.01052 -3.13873 + D4 0.00469 -0.00010 -0.00002 -0.00441 -0.00443 0.00026 + D5 0.02653 -0.00036 0.00068 0.00289 0.00355 0.03008 + D6 -3.11027 -0.00027 0.00095 0.00168 0.00259 -3.10768 + D7 -3.13362 -0.00013 0.00019 0.00460 0.00479 -3.12883 + D8 0.01276 -0.00004 0.00046 0.00339 0.00383 0.01659 + D9 -0.01541 -0.00002 0.00011 -0.00096 -0.00084 -0.01626 + D10 3.13121 -0.00003 0.00068 0.01049 0.01119 -3.14079 + D11 3.13487 0.00004 -0.00028 -0.00666 -0.00693 3.12794 + D12 -0.00169 0.00004 0.00030 0.00479 0.00510 0.00341 + D13 0.01394 0.00001 0.00086 0.01531 0.01615 0.03009 + D14 -3.14090 0.00014 0.00200 0.03064 0.03262 -3.10828 + D15 -3.13254 0.00001 0.00030 0.00420 0.00452 -3.12803 + D16 -0.00420 0.00015 0.00144 0.01953 0.02099 0.01679 + D17 0.00834 -0.00016 -0.00109 -0.02139 -0.02247 -0.01413 + D18 -3.12942 -0.00009 -0.00055 -0.01257 -0.01320 3.14057 + D19 -3.11984 -0.00035 -0.00224 -0.03693 -0.03914 3.12420 + D20 0.02558 -0.00028 -0.00169 -0.02811 -0.02987 -0.00428 + D21 3.10665 -0.00088 -0.00319 -0.03269 -0.03587 3.07078 + D22 -0.03597 0.00003 -0.00286 -0.02329 -0.02613 -0.06210 + D23 -0.04879 -0.00071 -0.00201 -0.01664 -0.01867 -0.06746 + D24 3.09178 0.00021 -0.00168 -0.00724 -0.00893 3.08286 + D25 -0.02847 0.00034 0.00033 0.01249 0.01281 -0.01566 + D26 3.10826 0.00025 0.00005 0.01372 0.01378 3.12204 + D27 3.10919 0.00025 -0.00024 0.00334 0.00302 3.11221 + D28 -0.03727 0.00015 -0.00052 0.00457 0.00399 -0.03328 + D29 -3.10056 0.00003 0.00430 0.06681 0.07107 -3.02949 + D30 -1.51292 -0.00113 0.00060 0.00975 0.01038 -1.50254 + D31 0.04474 0.00010 0.00484 0.07539 0.08019 0.12493 + D32 1.63238 -0.00106 0.00113 0.01833 0.01950 1.65188 + D33 -1.42485 -0.00012 -0.00076 -0.03112 -0.03164 -1.45649 + D34 1.73916 0.00020 -0.00158 -0.02506 -0.02638 1.71278 + D35 3.02887 -0.00095 -0.00064 -0.01470 -0.01559 3.01328 + D36 -0.09030 -0.00062 -0.00146 -0.00863 -0.01034 -0.10065 + D37 -0.17520 -0.00068 -0.00094 -0.18692 -0.18813 -0.36332 + D38 1.47522 -0.00049 -0.00198 -0.20974 -0.21145 1.26377 + D39 3.07196 0.00045 -0.00136 0.01792 0.01657 3.08853 + D40 -0.08771 0.00042 -0.00104 0.02908 0.02802 -0.05969 + D41 -0.09384 0.00011 -0.00049 0.01145 0.01098 -0.08286 + D42 3.02967 0.00008 -0.00017 0.02261 0.02243 3.05210 + D43 2.22859 0.00025 -0.00057 0.00384 0.00329 2.23188 + D44 -0.91962 0.00025 -0.00078 0.01312 0.01236 -0.90725 + D45 -0.89552 0.00025 -0.00087 -0.00683 -0.00773 -0.90325 + D46 2.23946 0.00025 -0.00109 0.00245 0.00134 2.24080 + D47 2.53948 0.00113 0.00147 0.02244 0.02392 2.56340 + D48 -0.62007 0.00111 0.00178 0.03353 0.03529 -0.58477 + D49 -3.13379 0.00003 -0.00021 0.01024 0.01003 -3.12376 + D50 -0.00083 0.00004 -0.00021 0.01045 0.01025 0.00942 + D51 0.01443 0.00004 0.00000 0.00093 0.00094 0.01537 + D52 -3.13579 0.00004 0.00001 0.00115 0.00115 -3.13464 + D53 3.14087 -0.00003 0.00017 -0.01031 -0.01012 3.13074 + D54 -0.01544 0.00002 0.00015 -0.00836 -0.00820 -0.02364 + D55 -0.00725 -0.00003 -0.00004 -0.00115 -0.00119 -0.00844 + D56 3.11963 0.00002 -0.00006 0.00080 0.00074 3.12037 + D57 -0.01392 -0.00001 0.00002 0.00080 0.00082 -0.01309 + D58 3.13088 -0.00002 0.00003 -0.00138 -0.00135 3.12953 + D59 3.13632 -0.00002 0.00002 0.00059 0.00061 3.13693 + D60 -0.00206 -0.00003 0.00002 -0.00159 -0.00157 -0.00363 + D61 -0.00049 0.00000 0.00006 -0.00038 -0.00032 -0.00080 + D62 3.13503 0.00002 0.00003 0.00141 0.00144 3.13647 + D63 -3.12727 -0.00005 0.00008 -0.00230 -0.00222 -3.12949 + D64 0.00825 -0.00003 0.00005 -0.00052 -0.00047 0.00778 + D65 0.00613 -0.00001 -0.00001 -0.00234 -0.00235 0.00378 + D66 -3.13145 -0.00002 0.00001 -0.00228 -0.00227 -3.13372 + D67 -3.13868 -0.00000 -0.00001 -0.00015 -0.00016 -3.13884 + D68 0.00693 -0.00001 -0.00000 -0.00009 -0.00009 0.00684 + D69 0.00109 0.00002 -0.00003 0.00212 0.00208 0.00317 + D70 3.13866 0.00002 -0.00004 0.00206 0.00201 3.14067 + D71 -3.13440 0.00000 -0.00001 0.00032 0.00032 -3.13409 + D72 0.00317 0.00001 -0.00002 0.00026 0.00024 0.00341 + D73 0.00876 -0.00008 -0.00010 0.00356 0.00346 0.01222 + D74 3.11722 0.00010 -0.00002 0.02043 0.02042 3.13764 + D75 3.14140 -0.00004 -0.00017 0.00481 0.00463 -3.13716 + D76 -0.03333 0.00014 -0.00010 0.02168 0.02159 -0.01173 + D77 0.00861 0.00013 -0.00000 0.00622 0.00622 0.01483 + D78 3.13952 0.00010 -0.00012 0.00594 0.00583 -3.13784 + D79 -3.12405 0.00010 0.00007 0.00496 0.00503 -3.11901 + D80 0.00686 0.00006 -0.00005 0.00468 0.00464 0.01150 + D81 -0.01925 -0.00006 0.00017 -0.00926 -0.00909 -0.02834 + D82 3.12148 0.00005 0.00027 -0.00094 -0.00067 3.12080 + D83 -3.12748 -0.00023 0.00010 -0.02632 -0.02620 3.12950 + D84 0.01325 -0.00012 0.00019 -0.01800 -0.01779 -0.00454 + D85 1.99526 0.00016 0.00221 -0.01825 -0.01605 1.97921 + D86 -1.17962 0.00033 0.00229 -0.00131 0.00099 -1.17863 + D87 0.01267 0.00014 -0.00014 0.00534 0.00521 0.01788 + D88 -3.13617 0.00006 -0.00003 0.00394 0.00392 -3.13225 + D89 -3.12806 0.00003 -0.00024 -0.00296 -0.00320 -3.13125 + D90 0.00628 -0.00005 -0.00012 -0.00436 -0.00448 0.00180 + D91 0.00436 -0.00008 0.00004 0.00423 0.00427 0.00863 + D92 -3.12672 0.00003 -0.00003 0.02283 0.02282 -3.10389 + D93 -3.12995 -0.00000 -0.00007 0.00563 0.00556 -3.12440 + D94 0.02215 0.00012 -0.00014 0.02423 0.02411 0.04626 + D95 -0.01506 -0.00005 0.00003 -0.01003 -0.01000 -0.02506 + D96 3.13725 -0.00002 0.00015 -0.00975 -0.00960 3.12764 + D97 3.11596 -0.00017 0.00010 -0.02872 -0.02860 3.08736 + D98 -0.01492 -0.00014 0.00022 -0.02844 -0.02820 -0.04312 + D99 1.38050 -0.00005 0.00026 -0.01002 -0.00976 1.37074 + D100 -2.81241 -0.00009 0.00028 -0.01650 -0.01623 -2.82864 + D101 -0.69771 -0.00006 0.00030 -0.00894 -0.00864 -0.70634 + D102 -1.75028 0.00007 0.00019 0.00912 0.00931 -1.74097 + D103 0.34000 0.00003 0.00021 0.00263 0.00284 0.34284 + D104 2.45471 0.00007 0.00023 0.01020 0.01043 2.46514 + D105 1.46384 0.00107 -0.00026 0.09900 0.09879 1.56262 + D106 -1.69828 0.00084 -0.00048 0.13557 0.13504 -1.56323 + D107 3.06468 -0.00007 -0.00071 0.03794 0.03736 3.10205 + D108 -0.04968 -0.00017 -0.00032 0.02548 0.02527 -0.02441 + D109 -0.05750 0.00015 -0.00051 0.00349 0.00295 -0.05455 + D110 3.11133 0.00005 -0.00012 -0.00898 -0.00915 3.10218 + D111 -3.06340 -0.00005 0.00067 -0.04179 -0.04100 -3.10440 + D112 0.05563 -0.00002 0.00070 -0.03583 -0.03502 0.02061 + D113 0.05895 -0.00027 0.00047 -0.00747 -0.00702 0.05193 + D114 -3.10521 -0.00025 0.00050 -0.00151 -0.00103 -3.10624 + D115 0.01010 -0.00002 0.00021 -0.00306 -0.00280 0.00729 + D116 -3.12623 0.00006 -0.00010 0.00428 0.00422 -3.12201 + D117 3.12443 0.00010 -0.00018 0.00947 0.00933 3.13375 + D118 -0.01190 0.00017 -0.00049 0.01680 0.01635 0.00445 + D119 -0.01308 0.00026 -0.00013 0.01134 0.01123 -0.00184 + D120 3.12222 -0.00002 0.00013 -0.00282 -0.00267 3.11955 + D121 -3.13200 0.00023 -0.00016 0.00531 0.00520 -3.12681 + D122 0.00330 -0.00005 0.00010 -0.00884 -0.00871 -0.00542 + D123 0.03771 -0.00002 0.00016 0.00601 0.00616 0.04387 + D124 -3.10188 0.00030 -0.00043 0.04018 0.03981 -3.06207 + D125 -3.10917 -0.00010 0.00047 -0.00136 -0.00089 -3.11006 + D126 0.03443 0.00022 -0.00012 0.03281 0.03276 0.06719 + D127 -0.03625 -0.00010 -0.00020 -0.01002 -0.01025 -0.04649 + D128 3.10336 -0.00041 0.00038 -0.04377 -0.04334 3.06002 + D129 3.11165 0.00018 -0.00046 0.00416 0.00370 3.11535 + D130 -0.03192 -0.00013 0.00012 -0.02958 -0.02940 -0.06132 + D131 1.99041 -0.00044 -0.00483 -0.17675 -0.18157 1.80884 + D132 -2.21007 -0.00032 -0.00490 -0.17671 -0.18160 -2.39168 + D133 -0.10542 -0.00034 -0.00481 -0.17061 -0.17542 -0.28084 + D134 -1.14910 -0.00011 -0.00544 -0.14128 -0.14672 -1.29582 + D135 0.93360 0.00001 -0.00551 -0.14124 -0.14676 0.78685 + D136 3.03826 -0.00001 -0.00542 -0.13514 -0.14057 2.89769 + Item Value Threshold Converged? + Maximum Force 0.005287 0.000450 NO + RMS Force 0.000678 0.000300 NO + Maximum Displacement 1.631199 0.001800 NO + RMS Displacement 0.370022 0.001200 NO + Predicted change in Energy=-1.054822D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.669920 -1.904236 2.276489 + 2 6 0 1.700847 -2.820833 2.441186 + 3 6 0 2.644617 -2.991920 1.436438 + 4 6 0 2.563784 -2.268011 0.248455 + 5 6 0 1.530514 -1.348928 0.125915 + 6 6 0 0.586606 -1.142026 1.115690 + 7 1 0 -0.069942 -1.761889 3.056423 + 8 1 0 1.770768 -3.401060 3.354420 + 9 1 0 3.456286 -3.701944 1.544178 + 10 1 0 -0.200851 -0.406017 1.004840 + 11 53 0 1.451401 -0.268511 -1.703965 + 12 6 0 3.576565 -2.489906 -0.869304 + 13 8 0 3.344866 -1.828097 -1.927468 + 14 8 0 4.509330 -3.273569 -0.679942 + 15 6 0 -0.113090 0.994721 -1.059506 + 16 6 0 -1.419710 0.710093 -1.091239 + 17 6 0 -2.396509 1.681513 -0.536587 + 18 6 0 -3.491691 2.115218 -1.286877 + 19 6 0 -2.211690 2.169988 0.757577 + 20 6 0 -4.378622 3.040020 -0.753078 + 21 1 0 -3.643405 1.733693 -2.290760 + 22 6 0 -3.106869 3.090085 1.292078 + 23 1 0 -1.371415 1.817020 1.346488 + 24 6 0 -4.189780 3.527729 0.537753 + 25 1 0 -5.220533 3.380774 -1.345576 + 26 1 0 -2.958761 3.461155 2.300306 + 27 1 0 -4.888772 4.244682 0.954403 + 28 6 0 -4.724794 -1.093091 -1.321075 + 29 6 0 -3.448402 -1.141388 -0.769440 + 30 6 0 -3.286856 -1.468224 0.576113 + 31 6 0 -4.401224 -1.710534 1.366247 + 32 6 0 -5.691779 -1.654002 0.832329 + 33 6 0 -5.832790 -1.356876 -0.523303 + 34 1 0 -4.859981 -0.843822 -2.367739 + 35 1 0 -2.293681 -1.526423 1.007247 + 36 1 0 -4.265603 -1.955786 2.415130 + 37 1 0 -6.824333 -1.320255 -0.963383 + 38 16 0 -2.022813 -0.808595 -1.794683 + 39 1 0 0.242394 1.955246 -0.705257 + 40 6 0 -6.894912 -1.870778 1.708051 + 41 1 0 -7.111682 -0.963771 2.283450 + 42 1 0 -7.780977 -2.106791 1.115918 + 43 1 0 -6.724453 -2.678468 2.423554 + 44 16 0 4.037622 3.029053 -1.067455 + 45 6 0 3.429810 2.259442 0.401013 + 46 6 0 4.092116 1.193798 1.029090 + 47 6 0 2.224551 2.681050 0.999660 + 48 6 0 3.617821 0.632002 2.214081 + 49 1 0 5.005565 0.805234 0.588560 + 50 6 0 1.755433 2.116408 2.177106 + 51 1 0 1.657340 3.480390 0.532422 + 52 6 0 2.456952 1.095782 2.829190 + 53 1 0 4.176445 -0.180290 2.672389 + 54 1 0 0.830768 2.489666 2.611475 + 55 6 0 1.986658 0.567829 4.160114 + 56 1 0 2.202850 1.283936 4.961359 + 57 1 0 0.907872 0.393621 4.166857 + 58 1 0 2.484487 -0.371419 4.411970 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1410069 0.0679017 0.0633618 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5068.3703103140 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5068.3133003513 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5068.3040053833 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.03D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 8.90D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.994414 0.100098 0.028513 -0.017544 Ang= 12.12 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72501168. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 4896. + Iteration 1 A*A^-1 deviation from orthogonality is 9.32D-15 for 3120 752. + Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 4896. + Iteration 1 A^-1*A deviation from orthogonality is 1.90D-14 for 2656 2622. + Error on total polarization charges = 0.06487 + SCF Done: E(RwB97XD) = -8986.06054866 A.U. after 19 cycles + NFock= 19 Conv=0.44D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.83 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000138398 0.000875760 -0.000447171 + 2 6 0.000698396 -0.000622982 -0.000193733 + 3 6 -0.000746755 -0.000256228 0.000194360 + 4 6 0.000698514 -0.000523900 -0.000470116 + 5 6 0.000546421 -0.002122212 0.000317676 + 6 6 -0.001481354 0.000305679 0.000752500 + 7 1 0.000252117 -0.000209497 -0.000246611 + 8 1 -0.000068682 -0.000034929 -0.000055105 + 9 1 -0.000004953 0.000112779 0.000348446 + 10 1 0.000853826 -0.000987669 0.000354365 + 11 53 -0.000482333 0.002018379 -0.001794412 + 12 6 0.001382239 -0.001962757 0.002968749 + 13 8 -0.000963705 0.000824054 -0.000868252 + 14 8 -0.000922103 0.001409053 0.000013823 + 15 6 -0.000032662 0.001173518 -0.000694387 + 16 6 0.000678363 -0.000878952 0.000192640 + 17 6 0.000168999 0.000066919 -0.000099825 + 18 6 -0.000126191 -0.000257836 0.000006313 + 19 6 0.000086293 -0.000175083 0.000041968 + 20 6 0.000075685 0.000036740 0.000011018 + 21 1 0.000001459 0.000092127 0.000008880 + 22 6 0.000187499 0.000016111 0.000025239 + 23 1 0.000003801 0.000224421 -0.000053770 + 24 6 -0.000025993 -0.000122094 0.000050846 + 25 1 -0.000027485 -0.000039173 0.000020106 + 26 1 -0.000019573 -0.000050562 0.000000804 + 27 1 0.000030814 0.000001962 0.000021641 + 28 6 0.000008454 -0.000514315 -0.000141961 + 29 6 -0.000269502 0.000580254 -0.000037672 + 30 6 0.000219619 0.000245689 0.000046980 + 31 6 -0.000061681 -0.000223481 0.000122856 + 32 6 -0.000057595 0.000622002 -0.000357379 + 33 6 -0.000114484 -0.000227357 0.000198568 + 34 1 0.000301103 0.000040717 -0.000012643 + 35 1 -0.000213220 -0.000030177 0.000067768 + 36 1 0.000024172 0.000190641 -0.000016728 + 37 1 0.000090894 0.000236902 -0.000027649 + 38 16 -0.001734937 -0.000426522 -0.000284962 + 39 1 -0.000485202 -0.000378526 -0.000401464 + 40 6 0.000527866 0.000487980 -0.000069636 + 41 1 -0.000054608 -0.000402080 0.000031881 + 42 1 -0.000261611 -0.000351035 0.000017400 + 43 1 -0.000129406 -0.000222401 0.000178685 + 44 16 0.001151717 -0.000252135 -0.000490388 + 45 6 -0.003761975 0.001439641 -0.001808971 + 46 6 0.000311017 -0.000726415 0.001951460 + 47 6 0.001478746 -0.000397623 0.000425131 + 48 6 0.001654412 0.000844075 -0.000177641 + 49 1 -0.000140365 0.000018209 -0.000016385 + 50 6 0.001638424 -0.000508987 0.001330017 + 51 1 0.000110174 0.000107876 -0.000094851 + 52 6 -0.000530447 0.002539413 -0.000107613 + 53 1 -0.000100493 -0.000119688 0.000065630 + 54 1 -0.000116973 -0.000115454 0.000026266 + 55 6 0.000592982 -0.000924755 -0.001000797 + 56 1 0.000081191 -0.000246217 -0.000009740 + 57 1 -0.000680075 0.000032537 -0.000099150 + 58 1 -0.000102436 -0.000232397 0.000286997 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003761975 RMS 0.000745597 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.014204564 RMS 0.001083767 + Search for a local minimum. + Step number 31 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 30 31 + DE= -3.14D-04 DEPred=-1.05D-03 R= 2.98D-01 + Trust test= 2.98D-01 RLast= 6.63D-01 DXMaxT set to 1.30D+00 + ITU= 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 + ITU= 1 1 1 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00008 0.00003 0.00234 0.00331 0.00481 + Eigenvalues --- 0.00751 0.00876 0.00975 0.01419 0.01503 + Eigenvalues --- 0.01573 0.01639 0.01678 0.01722 0.01755 + Eigenvalues --- 0.01778 0.01789 0.01796 0.01803 0.01839 + Eigenvalues --- 0.01882 0.02064 0.02085 0.02099 0.02195 + Eigenvalues --- 0.02239 0.02280 0.02370 0.02378 0.02418 + Eigenvalues --- 0.02441 0.02455 0.02503 0.02559 0.02586 + Eigenvalues --- 0.02594 0.02654 0.02664 0.02720 0.02771 + Eigenvalues --- 0.02858 0.02874 0.02907 0.02924 0.02938 + Eigenvalues --- 0.03077 0.03308 0.04528 0.04949 0.05565 + Eigenvalues --- 0.05612 0.05761 0.05767 0.06517 0.08129 + Eigenvalues --- 0.09563 0.09766 0.10313 0.10744 0.11054 + Eigenvalues --- 0.11175 0.11288 0.11358 0.11372 0.11503 + Eigenvalues --- 0.11770 0.11779 0.11891 0.12012 0.12058 + Eigenvalues --- 0.12105 0.12182 0.12205 0.12318 0.12547 + Eigenvalues --- 0.12590 0.12653 0.12898 0.13999 0.14245 + Eigenvalues --- 0.14345 0.14525 0.14659 0.15214 0.16350 + Eigenvalues --- 0.17011 0.17114 0.17428 0.17754 0.18128 + Eigenvalues --- 0.18284 0.18356 0.19070 0.19255 0.19285 + Eigenvalues --- 0.19394 0.19427 0.19520 0.19552 0.19677 + Eigenvalues --- 0.19897 0.20179 0.20628 0.21802 0.23488 + Eigenvalues --- 0.24029 0.25541 0.26281 0.26796 0.26963 + Eigenvalues --- 0.28653 0.28796 0.29288 0.32335 0.32404 + Eigenvalues --- 0.32845 0.33524 0.33675 0.33989 0.34175 + Eigenvalues --- 0.34535 0.34645 0.35254 0.35421 0.35712 + Eigenvalues --- 0.35764 0.35817 0.35977 0.36006 0.36022 + Eigenvalues --- 0.36059 0.36120 0.36130 0.36152 0.36254 + Eigenvalues --- 0.36276 0.36299 0.36352 0.36465 0.36582 + Eigenvalues --- 0.37289 0.37679 0.39408 0.41220 0.41522 + Eigenvalues --- 0.41997 0.42253 0.42319 0.42649 0.42946 + Eigenvalues --- 0.46297 0.46886 0.47004 0.47565 0.47703 + Eigenvalues --- 0.47798 0.47884 0.48040 0.50465 0.50860 + Eigenvalues --- 0.51405 0.51716 0.53399 0.58567 0.65576 + Eigenvalues --- 0.74390 0.81466 2.24390 + RFO step: Lambda=-1.12191763D-03 EMin=-8.39027425D-05 + Quartic linear search produced a step of -0.34175. + Iteration 1 RMS(Cart)= 0.18864674 RMS(Int)= 0.01128810 + Iteration 2 RMS(Cart)= 0.01753227 RMS(Int)= 0.00050563 + Iteration 3 RMS(Cart)= 0.00058877 RMS(Int)= 0.00002808 + Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00002806 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62535 0.00004 0.00071 0.00059 0.00129 2.62664 + R2 2.62893 -0.00062 -0.00135 0.00000 -0.00135 2.62758 + R3 2.04925 -0.00040 -0.00027 -0.00040 -0.00067 2.04858 + R4 2.62495 -0.00098 -0.00129 -0.00113 -0.00242 2.62253 + R5 2.04889 -0.00006 -0.00007 -0.00008 -0.00015 2.04874 + R6 2.63336 0.00023 0.00089 -0.00003 0.00087 2.63423 + R7 2.04802 -0.00003 -0.00009 0.00001 -0.00008 2.04794 + R8 2.62351 0.00119 -0.00118 0.00066 -0.00051 2.62299 + R9 2.88104 -0.00191 -0.00149 -0.00502 -0.00651 2.87453 + R10 2.61399 0.00067 0.00109 0.00050 0.00160 2.61559 + R11 4.01851 0.00331 0.00618 0.01050 0.01668 4.03520 + R12 2.04762 -0.00134 -0.00054 -0.00285 -0.00339 2.04422 + R13 3.99028 0.00006 -0.00397 0.00723 0.00325 3.99354 + R14 8.01021 0.00201 0.11958 -0.00458 0.11500 8.12521 + R15 2.39883 0.00131 0.00017 0.00346 0.00363 2.40246 + R16 2.32984 -0.00164 -0.00039 -0.00245 -0.00284 2.32700 + R17 2.52777 0.00054 0.00016 0.00027 0.00043 2.52820 + R18 2.04795 -0.00058 -0.00048 -0.00037 -0.00085 2.04711 + R19 2.80638 -0.00026 -0.00004 0.00067 0.00063 2.80700 + R20 3.36190 0.00114 -0.00003 0.00408 0.00405 3.36595 + R21 2.63917 -0.00006 0.00010 -0.00019 -0.00009 2.63908 + R22 2.63725 0.00008 -0.00008 0.00073 0.00065 2.63791 + R23 2.62315 0.00005 -0.00025 0.00038 0.00013 2.62327 + R24 2.04960 -0.00006 -0.00002 -0.00018 -0.00020 2.04940 + R25 2.62775 -0.00021 0.00005 -0.00044 -0.00038 2.62737 + R26 2.05056 -0.00011 -0.00028 -0.00003 -0.00031 2.05025 + R27 2.63193 0.00008 0.00006 -0.00026 -0.00020 2.63173 + R28 2.04927 -0.00001 -0.00003 0.00002 -0.00001 2.04926 + R29 2.62749 -0.00006 -0.00022 0.00017 -0.00005 2.62744 + R30 2.04942 -0.00003 -0.00006 -0.00005 -0.00011 2.04930 + R31 2.04947 0.00000 0.00001 -0.00001 -0.00000 2.04947 + R32 2.62924 -0.00034 -0.00021 -0.00019 -0.00040 2.62884 + R33 2.62779 0.00009 0.00005 0.00016 0.00022 2.62801 + R34 2.04921 -0.00008 -0.00016 -0.00004 -0.00020 2.04901 + R35 2.63441 0.00007 0.00007 0.00028 0.00035 2.63476 + R36 3.37737 0.00006 -0.00024 -0.00042 -0.00066 3.37671 + R37 2.62178 -0.00001 -0.00020 0.00044 0.00024 2.62202 + R38 2.04899 -0.00018 -0.00017 0.00066 0.00049 2.04948 + R39 2.64143 0.00001 0.00001 0.00021 0.00022 2.64164 + R40 2.05164 -0.00001 -0.00001 -0.00005 -0.00006 2.05158 + R41 2.63609 -0.00008 -0.00004 -0.00047 -0.00051 2.63558 + R42 2.84177 -0.00008 0.00008 -0.00039 -0.00031 2.84145 + R43 2.05118 -0.00003 -0.00002 -0.00009 -0.00011 2.05107 + R44 2.07073 -0.00039 -0.00037 -0.00079 -0.00116 2.06956 + R45 2.06269 0.00027 0.00026 0.00048 0.00073 2.06342 + R46 2.06436 0.00026 0.00027 0.00049 0.00076 2.06512 + R47 3.33693 0.00059 -0.00090 0.00521 0.00431 3.34124 + R48 2.65150 0.00141 0.00173 0.00235 0.00408 2.65558 + R49 2.66497 -0.00064 -0.00025 -0.00243 -0.00269 2.66228 + R50 2.63532 -0.00102 -0.00088 -0.00156 -0.00244 2.63288 + R51 2.05228 -0.00009 0.00023 -0.00083 -0.00060 2.05168 + R52 2.62207 0.00083 0.00064 0.00168 0.00232 2.62439 + R53 2.05188 0.00008 0.00026 0.00015 0.00041 2.05229 + R54 2.63281 -0.00035 0.00020 -0.00006 0.00015 2.63295 + R55 2.05444 0.00009 0.00008 -0.00019 -0.00012 2.05433 + R56 2.64495 -0.00134 -0.00105 -0.00204 -0.00308 2.64187 + R57 2.05538 0.00000 0.00013 0.00008 0.00021 2.05559 + R58 2.84796 -0.00080 -0.00053 -0.00156 -0.00209 2.84587 + R59 2.07142 -0.00014 -0.00030 0.00143 0.00114 2.07256 + R60 2.06506 0.00064 0.00073 0.00102 0.00176 2.06681 + R61 2.06444 0.00030 0.00019 -0.00018 0.00001 2.06445 + A1 2.09999 0.00023 -0.00004 -0.00001 -0.00009 2.09990 + A2 2.10322 -0.00018 -0.00039 -0.00010 -0.00048 2.10274 + A3 2.07984 -0.00004 0.00042 0.00023 0.00066 2.08050 + A4 2.09404 -0.00013 -0.00002 -0.00083 -0.00088 2.09316 + A5 2.09530 0.00008 -0.00025 0.00068 0.00045 2.09575 + A6 2.09384 0.00005 0.00025 0.00015 0.00041 2.09426 + A7 2.10976 0.00026 0.00043 0.00089 0.00129 2.11105 + A8 2.11488 -0.00048 -0.00124 -0.00060 -0.00186 2.11302 + A9 2.05842 0.00023 0.00085 -0.00014 0.00069 2.05912 + A10 2.05142 0.00037 -0.00057 0.00128 0.00071 2.05213 + A11 2.10701 -0.00115 -0.00007 -0.00147 -0.00152 2.10548 + A12 2.12476 0.00078 0.00061 0.00019 0.00081 2.12557 + A13 2.14568 -0.00136 0.00033 -0.00262 -0.00232 2.14335 + A14 2.02639 0.00294 0.00556 0.00082 0.00637 2.03276 + A15 2.11104 -0.00158 -0.00587 0.00190 -0.00397 2.10707 + A16 2.06488 0.00065 -0.00007 0.00190 0.00180 2.06669 + A17 2.09560 -0.00042 0.00029 -0.00190 -0.00160 2.09400 + A18 2.12270 -0.00024 -0.00022 -0.00002 -0.00024 2.12246 + A19 1.63973 0.00248 0.00307 0.01280 0.01577 1.65551 + A20 1.81660 0.00347 0.00422 0.02342 0.02766 1.84426 + A21 1.51158 0.00093 0.01899 -0.00601 0.01277 1.52435 + A22 1.99766 -0.00095 -0.00023 -0.00390 -0.00412 1.99354 + A23 2.07429 0.00004 -0.00119 0.00362 0.00244 2.07673 + A24 2.21119 0.00091 0.00144 0.00026 0.00171 2.21290 + A25 2.20086 0.00067 -0.00617 0.00688 0.00070 2.20156 + A26 1.96813 -0.00028 0.00270 -0.00118 0.00151 1.96964 + A27 2.11386 -0.00039 0.00351 -0.00554 -0.00204 2.11182 + A28 2.08800 -0.00158 -0.00146 -0.00067 -0.00213 2.08587 + A29 2.12019 0.00238 0.00279 0.00399 0.00679 2.12698 + A30 2.07498 -0.00081 -0.00136 -0.00332 -0.00468 2.07030 + A31 2.11564 0.00044 -0.00105 0.00327 0.00222 2.11786 + A32 2.08082 -0.00055 0.00076 -0.00195 -0.00119 2.07963 + A33 2.08673 0.00011 0.00029 -0.00132 -0.00103 2.08570 + A34 2.09596 -0.00020 -0.00023 0.00060 0.00036 2.09633 + A35 2.09174 0.00017 0.00021 0.00035 0.00056 2.09230 + A36 2.09545 0.00003 0.00002 -0.00095 -0.00092 2.09452 + A37 2.09763 0.00007 -0.00018 0.00097 0.00080 2.09842 + A38 2.08516 0.00013 0.00082 0.00040 0.00122 2.08638 + A39 2.10033 -0.00019 -0.00065 -0.00137 -0.00202 2.09831 + A40 2.09795 0.00006 0.00003 0.00024 0.00027 2.09822 + A41 2.08897 -0.00005 0.00000 -0.00022 -0.00022 2.08875 + A42 2.09626 -0.00001 -0.00003 -0.00003 -0.00005 2.09621 + A43 2.09569 -0.00010 -0.00006 -0.00007 -0.00013 2.09556 + A44 2.08959 0.00002 -0.00011 -0.00015 -0.00026 2.08932 + A45 2.09790 0.00008 0.00017 0.00022 0.00039 2.09828 + A46 2.09232 0.00006 0.00016 -0.00042 -0.00026 2.09205 + A47 2.09458 0.00001 0.00003 0.00029 0.00031 2.09490 + A48 2.09628 -0.00008 -0.00019 0.00014 -0.00005 2.09623 + A49 2.09085 0.00005 -0.00020 0.00043 0.00023 2.09108 + A50 2.10021 -0.00030 -0.00056 -0.00105 -0.00161 2.09860 + A51 2.09210 0.00025 0.00076 0.00062 0.00137 2.09348 + A52 2.09108 0.00011 0.00057 0.00010 0.00067 2.09175 + A53 2.09192 -0.00075 -0.00098 -0.00368 -0.00467 2.08725 + A54 2.10007 0.00063 0.00029 0.00351 0.00379 2.10387 + A55 2.09158 -0.00012 -0.00049 -0.00061 -0.00110 2.09048 + A56 2.09730 0.00016 0.00029 0.00113 0.00142 2.09872 + A57 2.09428 -0.00004 0.00021 -0.00050 -0.00029 2.09399 + A58 2.11413 0.00001 0.00020 0.00020 0.00040 2.11453 + A59 2.08212 0.00002 -0.00028 0.00074 0.00046 2.08257 + A60 2.08691 -0.00003 0.00008 -0.00096 -0.00088 2.08603 + A61 2.06366 0.00005 0.00014 0.00027 0.00042 2.06408 + A62 2.10647 -0.00029 -0.00058 -0.00062 -0.00119 2.10528 + A63 2.11268 0.00024 0.00055 0.00038 0.00094 2.11362 + A64 2.11459 -0.00010 -0.00013 -0.00045 -0.00057 2.11402 + A65 2.08159 0.00004 0.00018 -0.00002 0.00016 2.08175 + A66 2.08695 0.00006 -0.00005 0.00047 0.00042 2.08737 + A67 1.77475 0.00066 0.00028 0.00178 0.00205 1.77680 + A68 1.92276 0.00022 0.00182 0.00120 0.00302 1.92578 + A69 1.94413 -0.00009 -0.00045 -0.00055 -0.00101 1.94313 + A70 1.94245 -0.00001 -0.00075 -0.00053 -0.00128 1.94117 + A71 1.87889 0.00013 0.00104 0.00073 0.00177 1.88067 + A72 1.87437 -0.00004 -0.00025 0.00035 0.00010 1.87446 + A73 1.89876 -0.00019 -0.00138 -0.00115 -0.00252 1.89623 + A74 1.13273 0.01420 -0.00771 0.00898 0.00127 1.13400 + A75 2.14217 -0.00146 -0.00167 -0.01100 -0.01260 2.12957 + A76 2.11402 0.00236 0.00313 0.01150 0.01471 2.12872 + A77 2.02690 -0.00088 -0.00148 -0.00045 -0.00201 2.02489 + A78 2.12443 0.00049 0.00121 0.00138 0.00248 2.12691 + A79 2.07965 -0.00028 -0.00112 -0.00015 -0.00124 2.07841 + A80 2.07900 -0.00022 -0.00017 -0.00100 -0.00114 2.07786 + A81 2.12647 0.00011 0.00023 -0.00004 0.00008 2.12655 + A82 2.07587 -0.00013 -0.00066 0.00123 0.00060 2.07647 + A83 2.08073 0.00002 0.00040 -0.00101 -0.00058 2.08015 + A84 2.12285 -0.00001 -0.00049 -0.00004 -0.00066 2.12219 + A85 2.07653 0.00007 0.00031 0.00004 0.00035 2.07688 + A86 2.08374 -0.00005 0.00020 0.00017 0.00037 2.08410 + A87 2.12073 0.00026 0.00056 0.00152 0.00196 2.12269 + A88 2.07907 -0.00005 -0.00016 -0.00089 -0.00104 2.07802 + A89 2.08321 -0.00020 -0.00035 -0.00041 -0.00074 2.08247 + A90 2.04280 0.00006 -0.00001 -0.00012 -0.00017 2.04263 + A91 2.13329 -0.00116 -0.00107 -0.00002 -0.00101 2.13228 + A92 2.10654 0.00111 0.00127 0.00012 0.00147 2.10801 + A93 1.93384 0.00011 0.00171 0.00247 0.00418 1.93802 + A94 1.94911 -0.00043 -0.00075 -0.00456 -0.00531 1.94381 + A95 1.94183 0.00031 -0.00002 0.00035 0.00033 1.94216 + A96 1.86956 0.00022 -0.00050 0.00077 0.00028 1.86984 + A97 1.87893 -0.00014 0.00077 -0.00254 -0.00177 1.87716 + A98 1.88744 -0.00006 -0.00124 0.00361 0.00237 1.88981 + D1 -0.01469 0.00005 0.00317 0.00970 0.01287 -0.00182 + D2 3.12429 0.00013 0.00109 0.00843 0.00952 3.13381 + D3 -3.13873 -0.00002 0.00359 0.00252 0.00612 -3.13261 + D4 0.00026 0.00006 0.00151 0.00125 0.00277 0.00302 + D5 0.03008 -0.00026 -0.00121 -0.01817 -0.01938 0.01070 + D6 -3.10768 0.00003 -0.00089 -0.01248 -0.01337 -3.12104 + D7 -3.12883 -0.00019 -0.00164 -0.01109 -0.01273 -3.14156 + D8 0.01659 0.00010 -0.00131 -0.00540 -0.00671 0.00989 + D9 -0.01626 0.00016 0.00029 0.00625 0.00653 -0.00973 + D10 -3.14079 0.00003 -0.00382 -0.00451 -0.00834 3.13406 + D11 3.12794 0.00009 0.00237 0.00751 0.00987 3.13781 + D12 0.00341 -0.00005 -0.00174 -0.00325 -0.00499 -0.00158 + D13 0.03009 -0.00015 -0.00552 -0.01280 -0.01833 0.01176 + D14 -3.10828 0.00003 -0.01115 -0.01327 -0.02442 -3.13270 + D15 -3.12803 -0.00003 -0.00154 -0.00239 -0.00393 -3.13196 + D16 0.01679 0.00015 -0.00717 -0.00285 -0.01003 0.00676 + D17 -0.01413 -0.00006 0.00768 0.00390 0.01158 -0.00255 + D18 3.14057 0.00014 0.00451 -0.00492 -0.00041 3.14016 + D19 3.12420 -0.00025 0.01338 0.00437 0.01774 -3.14124 + D20 -0.00428 -0.00004 0.01021 -0.00446 0.00575 0.00147 + D21 3.07078 -0.00038 0.01226 -0.00758 0.00468 3.07545 + D22 -0.06210 -0.00019 0.00893 -0.00657 0.00236 -0.05974 + D23 -0.06746 -0.00020 0.00638 -0.00806 -0.00168 -0.06913 + D24 3.08286 0.00000 0.00305 -0.00705 -0.00399 3.07886 + D25 -0.01566 0.00028 -0.00438 0.01146 0.00709 -0.00857 + D26 3.12204 -0.00001 -0.00471 0.00567 0.00097 3.12300 + D27 3.11221 0.00009 -0.00103 0.02069 0.01965 3.13186 + D28 -0.03328 -0.00020 -0.00136 0.01490 0.01353 -0.01975 + D29 -3.02949 -0.00123 -0.02429 -0.00156 -0.02594 -3.05543 + D30 -1.50254 0.00054 -0.00355 -0.00323 -0.00667 -1.50921 + D31 0.12493 -0.00103 -0.02740 -0.01016 -0.03767 0.08726 + D32 1.65188 0.00075 -0.00666 -0.01183 -0.01840 1.63347 + D33 -1.45649 0.00140 0.01081 0.01776 0.02856 -1.42793 + D34 1.71278 0.00150 0.00902 0.01144 0.02044 1.73321 + D35 3.01328 -0.00202 0.00533 -0.00484 0.00051 3.01378 + D36 -0.10065 -0.00192 0.00353 -0.01116 -0.00762 -0.10826 + D37 -0.36332 -0.00074 0.06429 0.03517 0.09943 -0.26389 + D38 1.26377 0.00189 0.07226 0.04583 0.11813 1.38190 + D39 3.08853 -0.00041 -0.00566 -0.01042 -0.01608 3.07245 + D40 -0.05969 -0.00056 -0.00958 -0.00995 -0.01952 -0.07921 + D41 -0.08286 -0.00051 -0.00375 -0.00353 -0.00729 -0.09015 + D42 3.05210 -0.00066 -0.00767 -0.00306 -0.01073 3.04137 + D43 2.23188 0.00019 -0.00112 0.02445 0.02332 2.25521 + D44 -0.90725 0.00009 -0.00423 0.02305 0.01882 -0.88843 + D45 -0.90325 0.00032 0.00264 0.02396 0.02661 -0.87665 + D46 2.24080 0.00021 -0.00046 0.02257 0.02211 2.26291 + D47 2.56340 0.00088 -0.00818 0.00248 -0.00570 2.55770 + D48 -0.58477 0.00074 -0.01206 0.00296 -0.00910 -0.59387 + D49 -3.12376 -0.00013 -0.00343 -0.00156 -0.00500 -3.12876 + D50 0.00942 -0.00009 -0.00350 -0.00187 -0.00538 0.00404 + D51 0.01537 -0.00003 -0.00032 -0.00017 -0.00049 0.01488 + D52 -3.13464 0.00001 -0.00039 -0.00047 -0.00087 -3.13550 + D53 3.13074 0.00011 0.00346 0.00119 0.00464 3.13538 + D54 -0.02364 0.00014 0.00280 0.00162 0.00441 -0.01923 + D55 -0.00844 0.00001 0.00041 -0.00019 0.00022 -0.00821 + D56 3.12037 0.00004 -0.00025 0.00024 -0.00001 3.12036 + D57 -0.01309 0.00001 -0.00028 0.00004 -0.00024 -0.01333 + D58 3.12953 0.00005 0.00046 0.00040 0.00086 3.13039 + D59 3.13693 -0.00003 -0.00021 0.00034 0.00013 3.13706 + D60 -0.00363 0.00001 0.00054 0.00069 0.00123 -0.00240 + D61 -0.00080 0.00003 0.00011 0.00066 0.00077 -0.00003 + D62 3.13647 -0.00002 -0.00049 -0.00044 -0.00093 3.13555 + D63 -3.12949 -0.00000 0.00076 0.00022 0.00098 -3.12852 + D64 0.00778 -0.00005 0.00016 -0.00088 -0.00072 0.00706 + D65 0.00378 0.00003 0.00080 0.00042 0.00123 0.00501 + D66 -3.13372 0.00001 0.00078 0.00011 0.00089 -3.13283 + D67 -3.13884 -0.00001 0.00005 0.00007 0.00012 -3.13873 + D68 0.00684 -0.00003 0.00003 -0.00024 -0.00021 0.00662 + D69 0.00317 -0.00005 -0.00071 -0.00078 -0.00149 0.00168 + D70 3.14067 -0.00003 -0.00069 -0.00047 -0.00116 3.13951 + D71 -3.13409 -0.00000 -0.00011 0.00033 0.00022 -3.13387 + D72 0.00341 0.00001 -0.00008 0.00064 0.00055 0.00397 + D73 0.01222 -0.00008 -0.00118 0.00032 -0.00086 0.01135 + D74 3.13764 -0.00029 -0.00698 -0.00470 -0.01166 3.12598 + D75 -3.13716 -0.00005 -0.00158 -0.00023 -0.00182 -3.13897 + D76 -0.01173 -0.00026 -0.00738 -0.00524 -0.01261 -0.02434 + D77 0.01483 -0.00004 -0.00213 0.00091 -0.00122 0.01362 + D78 -3.13784 -0.00000 -0.00199 0.00112 -0.00087 -3.13871 + D79 -3.11901 -0.00007 -0.00172 0.00146 -0.00025 -3.11927 + D80 0.01150 -0.00003 -0.00158 0.00167 0.00009 0.01159 + D81 -0.02834 0.00010 0.00311 -0.00275 0.00036 -0.02798 + D82 3.12080 -0.00006 0.00023 -0.00653 -0.00631 3.11450 + D83 3.12950 0.00032 0.00896 0.00236 0.01134 3.14084 + D84 -0.00454 0.00016 0.00608 -0.00142 0.00467 0.00013 + D85 1.97921 0.00047 0.00548 0.02548 0.03097 2.01018 + D86 -1.17863 0.00026 -0.00034 0.02041 0.02007 -1.15857 + D87 0.01788 0.00000 -0.00178 0.00403 0.00225 0.02013 + D88 -3.13225 -0.00007 -0.00134 0.00099 -0.00036 -3.13261 + D89 -3.13125 0.00017 0.00109 0.00781 0.00891 -3.12234 + D90 0.00180 0.00009 0.00153 0.00477 0.00630 0.00810 + D91 0.00863 -0.00012 -0.00146 -0.00278 -0.00425 0.00439 + D92 -3.10389 -0.00034 -0.00780 -0.00408 -0.01188 -3.11578 + D93 -3.12440 -0.00005 -0.00190 0.00026 -0.00164 -3.12604 + D94 0.04626 -0.00026 -0.00824 -0.00104 -0.00927 0.03698 + D95 -0.02506 0.00014 0.00342 0.00031 0.00372 -0.02134 + D96 3.12764 0.00011 0.00328 0.00009 0.00338 3.13102 + D97 3.08736 0.00035 0.00977 0.00159 0.01136 3.09872 + D98 -0.04312 0.00031 0.00964 0.00138 0.01102 -0.03210 + D99 1.37074 0.00007 0.00334 -0.00032 0.00301 1.37375 + D100 -2.82864 0.00032 0.00555 0.00102 0.00657 -2.82207 + D101 -0.70634 -0.00001 0.00295 -0.00120 0.00175 -0.70459 + D102 -1.74097 -0.00014 -0.00318 -0.00166 -0.00483 -1.74580 + D103 0.34284 0.00010 -0.00097 -0.00031 -0.00128 0.34156 + D104 2.46514 -0.00023 -0.00356 -0.00253 -0.00610 2.45904 + D105 1.56262 0.00003 -0.03376 -0.01631 -0.05008 1.51254 + D106 -1.56323 -0.00235 -0.04615 -0.02000 -0.06613 -1.62937 + D107 3.10205 -0.00185 -0.01277 0.02457 0.01189 3.11393 + D108 -0.02441 -0.00160 -0.00864 0.00607 -0.00250 -0.02690 + D109 -0.05455 0.00045 -0.00101 0.02819 0.02719 -0.02736 + D110 3.10218 0.00069 0.00313 0.00970 0.01281 3.11499 + D111 -3.10440 0.00171 0.01401 -0.02638 -0.01228 -3.11668 + D112 0.02061 0.00144 0.01197 -0.01384 -0.00180 0.01881 + D113 0.05193 -0.00051 0.00240 -0.02973 -0.02732 0.02462 + D114 -3.10624 -0.00079 0.00035 -0.01720 -0.01684 -3.12308 + D115 0.00729 0.00007 0.00096 -0.00257 -0.00161 0.00568 + D116 -3.12201 -0.00029 -0.00144 -0.01802 -0.01947 -3.14149 + D117 3.13375 -0.00018 -0.00319 0.01592 0.01277 -3.13667 + D118 0.00445 -0.00054 -0.00559 0.00047 -0.00510 -0.00065 + D119 -0.00184 0.00003 -0.00384 0.00557 0.00177 -0.00007 + D120 3.11955 0.00030 0.00091 0.01824 0.01917 3.13872 + D121 -3.12681 0.00031 -0.00178 -0.00702 -0.00874 -3.13555 + D122 -0.00542 0.00058 0.00298 0.00565 0.00866 0.00324 + D123 0.04387 -0.00050 -0.00210 -0.02228 -0.02439 0.01948 + D124 -3.06207 -0.00080 -0.01360 -0.02173 -0.03535 -3.09742 + D125 -3.11006 -0.00014 0.00030 -0.00677 -0.00645 -3.11652 + D126 0.06719 -0.00044 -0.01120 -0.00622 -0.01742 0.04977 + D127 -0.04649 0.00045 0.00350 0.02075 0.02427 -0.02223 + D128 3.06002 0.00069 0.01481 0.02021 0.03501 3.09504 + D129 3.11535 0.00018 -0.00126 0.00806 0.00683 3.12218 + D130 -0.06132 0.00042 0.01005 0.00752 0.01757 -0.04375 + D131 1.80884 0.00007 0.06205 -0.29693 -0.23488 1.57396 + D132 -2.39168 0.00013 0.06206 -0.29730 -0.23525 -2.62692 + D133 -0.28084 -0.00003 0.05995 -0.29560 -0.23565 -0.51649 + D134 -1.29582 -0.00021 0.05014 -0.29636 -0.24621 -1.54203 + D135 0.78685 -0.00015 0.05015 -0.29673 -0.24658 0.54027 + D136 2.89769 -0.00031 0.04804 -0.29503 -0.24698 2.65070 + Item Value Threshold Converged? + Maximum Force 0.014205 0.000450 NO + RMS Force 0.001084 0.000300 NO + Maximum Displacement 1.120131 0.001800 NO + RMS Displacement 0.196552 0.001200 NO + Predicted change in Energy=-8.756107D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.628050 -2.064645 2.120000 + 2 6 0 1.626133 -3.030669 2.171173 + 3 6 0 2.534970 -3.143178 1.128438 + 4 6 0 2.457705 -2.306026 0.016517 + 5 6 0 1.450434 -1.351170 -0.000197 + 6 6 0 0.536234 -1.207457 1.029053 + 7 1 0 -0.081443 -1.963451 2.933365 + 8 1 0 1.698583 -3.692267 3.026983 + 9 1 0 3.324590 -3.885053 1.152409 + 10 1 0 -0.230901 -0.445186 1.003657 + 11 53 0 1.366435 -0.086364 -1.718586 + 12 6 0 3.450688 -2.443316 -1.127592 + 13 8 0 3.222759 -1.671179 -2.111525 + 14 8 0 4.364329 -3.263075 -1.029685 + 15 6 0 -0.189568 1.131143 -0.968572 + 16 6 0 -1.497279 0.850864 -1.003425 + 17 6 0 -2.461152 1.774374 -0.351889 + 18 6 0 -3.582910 2.252358 -1.032712 + 19 6 0 -2.239012 2.168306 0.968741 + 20 6 0 -4.458984 3.126572 -0.404001 + 21 1 0 -3.764492 1.945797 -2.057006 + 22 6 0 -3.122835 3.037772 1.597976 + 23 1 0 -1.378541 1.781758 1.504724 + 24 6 0 -4.233002 3.518908 0.912996 + 25 1 0 -5.322173 3.501561 -0.942755 + 26 1 0 -2.945160 3.333833 2.625984 + 27 1 0 -4.923869 4.195637 1.403858 + 28 6 0 -4.812967 -0.951972 -1.333115 + 29 6 0 -3.529204 -1.019462 -0.801491 + 30 6 0 -3.344057 -1.445114 0.513229 + 31 6 0 -4.444439 -1.767202 1.294645 + 32 6 0 -5.742353 -1.696068 0.780371 + 33 6 0 -5.906286 -1.296596 -0.545788 + 34 1 0 -4.964083 -0.624163 -2.355560 + 35 1 0 -2.344351 -1.524198 0.926212 + 36 1 0 -4.292264 -2.089766 2.320037 + 37 1 0 -6.903820 -1.243357 -0.970215 + 38 16 0 -2.126804 -0.598368 -1.825642 + 39 1 0 0.170597 2.061187 -0.545725 + 40 6 0 -6.928404 -2.015954 1.647475 + 41 1 0 -7.162860 -1.167989 2.299679 + 42 1 0 -7.814555 -2.228278 1.045864 + 43 1 0 -6.727890 -2.876812 2.290093 + 44 16 0 4.044764 3.174217 -0.892526 + 45 6 0 3.597996 2.198802 0.512878 + 46 6 0 4.300681 1.033890 0.865018 + 47 6 0 2.516111 2.543751 1.346724 + 48 6 0 3.966237 0.285454 1.991592 + 49 1 0 5.128075 0.708043 0.242133 + 50 6 0 2.185440 1.791955 2.466608 + 51 1 0 1.928829 3.425736 1.108701 + 52 6 0 2.910982 0.651760 2.824381 + 53 1 0 4.541474 -0.608151 2.220423 + 54 1 0 1.342375 2.101167 3.080511 + 55 6 0 2.573276 -0.115498 4.075463 + 56 1 0 3.114911 0.284727 4.941094 + 57 1 0 1.505972 -0.052364 4.305856 + 58 1 0 2.840983 -1.170166 3.978129 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1410426 0.0663696 0.0618249 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5039.6787877194 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5039.6231097472 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5039.6136535181 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.05D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 8.67D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.998597 -0.050072 -0.015246 0.007974 Ang= -6.07 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72030000. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 406. + Iteration 1 A*A^-1 deviation from orthogonality is 6.61D-15 for 2238 2030. + Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 406. + Iteration 1 A^-1*A deviation from orthogonality is 2.06D-13 for 1117 1091. + Error on total polarization charges = 0.06511 + SCF Done: E(RwB97XD) = -8986.06076172 A.U. after 18 cycles + NFock= 18 Conv=0.46D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.93 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000766395 -0.000242089 -0.000373244 + 2 6 -0.000215489 -0.000346518 -0.000350788 + 3 6 -0.000127730 0.000102020 0.000386772 + 4 6 0.000004590 0.000038649 -0.000096245 + 5 6 -0.000017483 -0.000617360 0.000241229 + 6 6 0.000038718 0.000226680 0.000307667 + 7 1 -0.000002645 0.000011700 -0.000057602 + 8 1 -0.000007074 0.000041354 -0.000009933 + 9 1 -0.000020414 -0.000009791 0.000031679 + 10 1 0.000049142 0.000343562 -0.000193912 + 11 53 0.000024997 -0.000317876 -0.000579909 + 12 6 -0.000174030 0.000266506 -0.000608818 + 13 8 -0.000043716 0.000445125 0.000307569 + 14 8 0.000106303 -0.000194215 0.000303031 + 15 6 0.001041928 0.000089064 0.000818698 + 16 6 -0.000434707 -0.000706798 0.000472118 + 17 6 0.000378353 0.000034594 0.000068345 + 18 6 -0.000172590 -0.000097801 -0.000084980 + 19 6 0.000137410 0.000035998 0.000074742 + 20 6 0.000005480 -0.000082757 0.000004443 + 21 1 0.000017482 0.000002346 0.000004929 + 22 6 -0.000052653 0.000034256 -0.000008015 + 23 1 -0.000084212 0.000147698 -0.000027502 + 24 6 0.000028016 -0.000055819 0.000033685 + 25 1 -0.000009105 -0.000027644 -0.000001991 + 26 1 -0.000012595 -0.000010740 -0.000002852 + 27 1 0.000009375 -0.000005014 -0.000005858 + 28 6 0.000115651 -0.000088662 -0.000063216 + 29 6 -0.000291993 0.000160097 -0.000019260 + 30 6 0.000152788 0.000055533 0.000129830 + 31 6 0.000059155 -0.000197243 -0.000075969 + 32 6 0.000003484 0.000330827 -0.000143582 + 33 6 -0.000031023 -0.000165978 0.000058699 + 34 1 0.000075141 0.000033082 -0.000029176 + 35 1 -0.000271082 0.000312650 -0.000235194 + 36 1 0.000067408 0.000063838 -0.000017902 + 37 1 0.000022543 0.000120525 -0.000024039 + 38 16 -0.000012790 -0.000044437 -0.000121050 + 39 1 0.000342668 -0.000051284 -0.000148831 + 40 6 0.000024613 0.000024669 0.000042547 + 41 1 -0.000004509 -0.000052266 0.000025613 + 42 1 -0.000042738 -0.000105664 0.000070475 + 43 1 -0.000031492 -0.000053600 0.000001222 + 44 16 -0.000228551 0.000406595 0.000402032 + 45 6 -0.000497300 0.000652291 -0.000867484 + 46 6 -0.000413629 -0.000993619 0.001793889 + 47 6 0.000043432 -0.000238143 -0.001422946 + 48 6 0.000468431 -0.000488671 -0.001151642 + 49 1 0.000064437 -0.000021111 -0.000120175 + 50 6 0.000138180 -0.000926120 0.000657054 + 51 1 -0.000005923 -0.000059811 -0.000038758 + 52 6 -0.001134324 0.003241557 0.000318291 + 53 1 0.000083898 -0.000090312 0.000090480 + 54 1 0.000141086 -0.000127893 -0.000041467 + 55 6 0.001177749 -0.000372413 0.000270101 + 56 1 -0.000009361 -0.000194119 -0.000238327 + 57 1 0.000078937 -0.000536905 -0.000219055 + 58 1 0.000214157 0.000301459 0.000464580 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003241557 RMS 0.000434609 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.010675824 RMS 0.000880653 + Search for a local minimum. + Step number 32 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 31 32 + DE= -2.13D-04 DEPred=-8.76D-04 R= 2.43D-01 + Trust test= 2.43D-01 RLast= 6.45D-01 DXMaxT set to 1.30D+00 + ITU= 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 + ITU= 0 1 1 1 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00021 0.00003 0.00199 0.00318 0.00492 + Eigenvalues --- 0.00725 0.00880 0.00969 0.01376 0.01500 + Eigenvalues --- 0.01550 0.01642 0.01678 0.01719 0.01762 + Eigenvalues --- 0.01776 0.01787 0.01791 0.01801 0.01840 + Eigenvalues --- 0.01873 0.02054 0.02080 0.02095 0.02158 + Eigenvalues --- 0.02237 0.02278 0.02360 0.02380 0.02404 + Eigenvalues --- 0.02426 0.02456 0.02500 0.02559 0.02586 + Eigenvalues --- 0.02590 0.02659 0.02665 0.02720 0.02771 + Eigenvalues --- 0.02857 0.02881 0.02907 0.02917 0.02940 + Eigenvalues --- 0.03042 0.03274 0.04722 0.05466 0.05562 + Eigenvalues --- 0.05656 0.05750 0.05767 0.06893 0.07591 + Eigenvalues --- 0.09541 0.09776 0.10313 0.10744 0.11053 + Eigenvalues --- 0.11155 0.11286 0.11357 0.11372 0.11500 + Eigenvalues --- 0.11769 0.11777 0.11894 0.11998 0.12053 + Eigenvalues --- 0.12107 0.12182 0.12205 0.12316 0.12548 + Eigenvalues --- 0.12586 0.12656 0.12848 0.13975 0.14222 + Eigenvalues --- 0.14336 0.14524 0.14600 0.14834 0.16227 + Eigenvalues --- 0.16970 0.17100 0.17397 0.17754 0.17980 + Eigenvalues --- 0.18197 0.18375 0.19063 0.19133 0.19283 + Eigenvalues --- 0.19320 0.19410 0.19518 0.19524 0.19637 + Eigenvalues --- 0.19904 0.20609 0.20707 0.21763 0.23401 + Eigenvalues --- 0.23734 0.25599 0.26232 0.26820 0.27066 + Eigenvalues --- 0.28700 0.28825 0.29293 0.32347 0.32408 + Eigenvalues --- 0.32880 0.33509 0.33661 0.33990 0.34176 + Eigenvalues --- 0.34553 0.34644 0.35148 0.35427 0.35712 + Eigenvalues --- 0.35765 0.35815 0.35975 0.36013 0.36022 + Eigenvalues --- 0.36064 0.36118 0.36131 0.36156 0.36255 + Eigenvalues --- 0.36274 0.36330 0.36347 0.36509 0.36596 + Eigenvalues --- 0.37262 0.37638 0.39416 0.41174 0.41526 + Eigenvalues --- 0.41998 0.42256 0.42320 0.42659 0.42946 + Eigenvalues --- 0.46244 0.46883 0.47023 0.47588 0.47707 + Eigenvalues --- 0.47807 0.47882 0.48038 0.50469 0.50927 + Eigenvalues --- 0.51426 0.51717 0.53821 0.58662 0.65380 + Eigenvalues --- 0.74234 0.81269 2.04811 + RFO step: Lambda=-2.22662869D-03 EMin=-2.07449819D-04 + Quartic linear search produced a step of -0.45820. + Iteration 1 RMS(Cart)= 0.25258680 RMS(Int)= 0.04237618 + Iteration 2 RMS(Cart)= 0.05134764 RMS(Int)= 0.01230658 + Iteration 3 RMS(Cart)= 0.01689693 RMS(Int)= 0.00081623 + Iteration 4 RMS(Cart)= 0.00072892 RMS(Int)= 0.00042354 + Iteration 5 RMS(Cart)= 0.00000107 RMS(Int)= 0.00042354 + Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042354 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62664 0.00020 -0.00059 0.00400 0.00341 2.63005 + R2 2.62758 -0.00050 0.00062 -0.00383 -0.00322 2.62436 + R3 2.04858 -0.00004 0.00031 -0.00137 -0.00106 2.04751 + R4 2.62253 -0.00011 0.00111 -0.00428 -0.00316 2.61937 + R5 2.04874 -0.00003 0.00007 -0.00023 -0.00016 2.04858 + R6 2.63423 0.00009 -0.00040 0.00222 0.00184 2.63607 + R7 2.04794 0.00000 0.00004 0.00009 0.00012 2.04806 + R8 2.62299 -0.00076 0.00023 -0.00409 -0.00386 2.61914 + R9 2.87453 -0.00031 0.00298 -0.01398 -0.01099 2.86354 + R10 2.61559 -0.00003 -0.00073 0.00415 0.00340 2.61899 + R11 4.03520 -0.00035 -0.00764 0.02534 0.01769 4.05289 + R12 2.04422 0.00030 0.00156 -0.00601 -0.00445 2.03977 + R13 3.99354 -0.00059 -0.00149 0.00303 0.00154 3.99507 + R14 8.12521 0.00041 -0.05269 0.02838 -0.02431 8.10090 + R15 2.40246 -0.00012 -0.00166 0.00726 0.00560 2.40806 + R16 2.32700 0.00028 0.00130 -0.00526 -0.00395 2.32304 + R17 2.52820 0.00035 -0.00020 0.00223 0.00203 2.53023 + R18 2.04711 0.00018 0.00039 -0.00155 -0.00116 2.04594 + R19 2.80700 -0.00004 -0.00029 0.00035 0.00006 2.80706 + R20 3.36595 -0.00015 -0.00186 0.00217 0.00032 3.36627 + R21 2.63908 0.00006 0.00004 -0.00019 -0.00014 2.63894 + R22 2.63791 0.00017 -0.00030 0.00173 0.00144 2.63934 + R23 2.62327 -0.00009 -0.00006 0.00049 0.00043 2.62371 + R24 2.04940 -0.00002 0.00009 -0.00041 -0.00031 2.04908 + R25 2.62737 0.00000 0.00018 -0.00126 -0.00108 2.62628 + R26 2.05025 -0.00013 0.00014 -0.00012 0.00002 2.05027 + R27 2.63173 0.00002 0.00009 -0.00028 -0.00019 2.63154 + R28 2.04926 -0.00000 0.00001 0.00005 0.00006 2.04931 + R29 2.62744 -0.00005 0.00002 0.00015 0.00017 2.62761 + R30 2.04930 -0.00001 0.00005 -0.00026 -0.00020 2.04910 + R31 2.04947 -0.00000 0.00000 -0.00005 -0.00005 2.04942 + R32 2.62884 -0.00016 0.00018 -0.00215 -0.00197 2.62688 + R33 2.62801 0.00008 -0.00010 0.00209 0.00199 2.63000 + R34 2.04901 0.00001 0.00009 0.00010 0.00019 2.04921 + R35 2.63476 -0.00027 -0.00016 0.00108 0.00092 2.63568 + R36 3.37671 -0.00004 0.00030 -0.00397 -0.00366 3.37304 + R37 2.62202 -0.00020 -0.00011 -0.00092 -0.00103 2.62099 + R38 2.04948 -0.00038 -0.00022 -0.00029 -0.00052 2.04896 + R39 2.64164 0.00006 -0.00010 0.00136 0.00126 2.64290 + R40 2.05158 0.00000 0.00003 -0.00000 0.00002 2.05160 + R41 2.63558 0.00005 0.00023 -0.00221 -0.00198 2.63359 + R42 2.84145 0.00008 0.00014 -0.00047 -0.00033 2.84112 + R43 2.05107 0.00001 0.00005 -0.00016 -0.00011 2.05096 + R44 2.06956 -0.00005 0.00053 -0.00308 -0.00255 2.06701 + R45 2.06342 0.00004 -0.00034 0.00198 0.00164 2.06507 + R46 2.06512 0.00003 -0.00035 0.00198 0.00164 2.06675 + R47 3.34124 -0.00052 -0.00197 0.00682 0.00484 3.34608 + R48 2.65558 0.00084 -0.00187 0.02120 0.01932 2.67489 + R49 2.66228 -0.00049 0.00123 -0.01724 -0.01602 2.64626 + R50 2.63288 -0.00108 0.00112 -0.01795 -0.01684 2.61604 + R51 2.05168 0.00010 0.00028 -0.00070 -0.00042 2.05125 + R52 2.62439 0.00101 -0.00106 0.01805 0.01699 2.64138 + R53 2.05229 -0.00003 -0.00019 0.00084 0.00066 2.05295 + R54 2.63295 0.00077 -0.00007 0.01353 0.01347 2.64642 + R55 2.05433 0.00015 0.00005 0.00102 0.00107 2.05540 + R56 2.64187 -0.00069 0.00141 -0.01888 -0.01746 2.62441 + R57 2.05559 -0.00018 -0.00010 -0.00109 -0.00119 2.05440 + R58 2.84587 0.00019 0.00096 -0.00497 -0.00401 2.84185 + R59 2.07256 -0.00021 -0.00052 -0.00297 -0.00349 2.06907 + R60 2.06681 -0.00036 -0.00080 0.00615 0.00535 2.07216 + R61 2.06445 -0.00015 -0.00001 0.00139 0.00139 2.06583 + A1 2.09990 -0.00008 0.00004 -0.00130 -0.00133 2.09857 + A2 2.10274 0.00009 0.00022 -0.00141 -0.00117 2.10157 + A3 2.08050 -0.00000 -0.00030 0.00283 0.00255 2.08305 + A4 2.09316 0.00018 0.00040 0.00118 0.00155 2.09472 + A5 2.09575 -0.00012 -0.00021 -0.00093 -0.00112 2.09463 + A6 2.09426 -0.00007 -0.00019 -0.00026 -0.00043 2.09383 + A7 2.11105 -0.00023 -0.00059 -0.00036 -0.00097 2.11008 + A8 2.11302 0.00010 0.00085 -0.00327 -0.00243 2.11059 + A9 2.05912 0.00014 -0.00032 0.00366 0.00333 2.06245 + A10 2.05213 -0.00015 -0.00033 0.00066 0.00029 2.05242 + A11 2.10548 0.00096 0.00070 0.00699 0.00767 2.11316 + A12 2.12557 -0.00081 -0.00037 -0.00762 -0.00801 2.11756 + A13 2.14335 0.00053 0.00106 -0.00046 0.00056 2.14391 + A14 2.03276 0.00032 -0.00292 0.01128 0.00839 2.04115 + A15 2.10707 -0.00085 0.00182 -0.01083 -0.00899 2.09808 + A16 2.06669 -0.00025 -0.00083 0.00077 -0.00016 2.06653 + A17 2.09400 0.00028 0.00073 -0.00001 0.00073 2.09473 + A18 2.12246 -0.00003 0.00011 -0.00090 -0.00078 2.12167 + A19 1.65551 -0.00191 -0.00723 0.02443 0.02117 1.67667 + A20 1.84426 0.00521 -0.01267 0.09757 0.08421 1.92847 + A21 1.52435 -0.00096 -0.00585 -0.13517 -0.13976 1.38460 + A22 1.99354 -0.00058 0.00189 -0.01016 -0.00828 1.98526 + A23 2.07673 0.00003 -0.00112 0.00425 0.00314 2.07986 + A24 2.21290 0.00056 -0.00078 0.00588 0.00510 2.21799 + A25 2.20156 -0.00045 -0.00032 0.00572 0.00511 2.20667 + A26 1.96964 -0.00011 -0.00069 -0.00569 -0.00667 1.96298 + A27 2.11182 0.00055 0.00093 0.00080 0.00144 2.11326 + A28 2.08587 0.00023 0.00098 -0.00338 -0.00240 2.08347 + A29 2.12698 0.00005 -0.00311 0.00823 0.00512 2.13209 + A30 2.07030 -0.00028 0.00215 -0.00487 -0.00272 2.06758 + A31 2.11786 -0.00046 -0.00102 0.00911 0.00805 2.12591 + A32 2.07963 0.00045 0.00054 -0.00813 -0.00763 2.07200 + A33 2.08570 0.00000 0.00047 -0.00102 -0.00057 2.08513 + A34 2.09633 -0.00001 -0.00017 -0.00034 -0.00050 2.09583 + A35 2.09230 0.00000 -0.00026 0.00116 0.00089 2.09319 + A36 2.09452 0.00001 0.00042 -0.00080 -0.00038 2.09414 + A37 2.09842 -0.00006 -0.00036 0.00131 0.00096 2.09938 + A38 2.08638 0.00014 -0.00056 0.00093 0.00037 2.08675 + A39 2.09831 -0.00008 0.00092 -0.00225 -0.00134 2.09698 + A40 2.09822 0.00001 -0.00012 0.00075 0.00063 2.09885 + A41 2.08875 -0.00002 0.00010 -0.00046 -0.00036 2.08839 + A42 2.09621 0.00001 0.00002 -0.00029 -0.00027 2.09594 + A43 2.09556 0.00001 0.00006 -0.00066 -0.00061 2.09496 + A44 2.08932 -0.00001 0.00012 0.00001 0.00013 2.08945 + A45 2.09828 -0.00001 -0.00018 0.00062 0.00044 2.09872 + A46 2.09205 0.00004 0.00012 -0.00003 0.00009 2.09214 + A47 2.09490 -0.00001 -0.00014 0.00033 0.00019 2.09509 + A48 2.09623 -0.00003 0.00002 -0.00030 -0.00028 2.09595 + A49 2.09108 -0.00005 -0.00011 -0.00013 -0.00023 2.09084 + A50 2.09860 -0.00005 0.00074 -0.00288 -0.00215 2.09645 + A51 2.09348 0.00010 -0.00063 0.00300 0.00237 2.09585 + A52 2.09175 0.00011 -0.00031 0.00196 0.00161 2.09336 + A53 2.08725 -0.00006 0.00214 -0.01706 -0.01497 2.07227 + A54 2.10387 -0.00005 -0.00174 0.01450 0.01270 2.11656 + A55 2.09048 0.00004 0.00050 -0.00248 -0.00197 2.08851 + A56 2.09872 -0.00015 -0.00065 0.00382 0.00317 2.10188 + A57 2.09399 0.00011 0.00013 -0.00133 -0.00121 2.09278 + A58 2.11453 -0.00000 -0.00018 0.00130 0.00111 2.11564 + A59 2.08257 -0.00005 -0.00021 0.00019 -0.00002 2.08255 + A60 2.08603 0.00006 0.00040 -0.00155 -0.00115 2.08487 + A61 2.06408 -0.00005 -0.00019 0.00034 0.00011 2.06420 + A62 2.10528 -0.00011 0.00055 -0.00394 -0.00342 2.10186 + A63 2.11362 0.00016 -0.00043 0.00395 0.00349 2.11711 + A64 2.11402 -0.00005 0.00026 -0.00082 -0.00056 2.11346 + A65 2.08175 0.00001 -0.00007 -0.00027 -0.00034 2.08141 + A66 2.08737 0.00004 -0.00019 0.00106 0.00087 2.08824 + A67 1.77680 0.00006 -0.00094 0.01057 0.00962 1.78642 + A68 1.92578 0.00007 -0.00138 0.00853 0.00714 1.93291 + A69 1.94313 0.00004 0.00046 -0.00127 -0.00083 1.94230 + A70 1.94117 -0.00006 0.00059 -0.00452 -0.00394 1.93723 + A71 1.88067 0.00002 -0.00081 0.00501 0.00418 1.88485 + A72 1.87446 0.00000 -0.00004 0.00031 0.00027 1.87473 + A73 1.89623 -0.00008 0.00116 -0.00792 -0.00678 1.88945 + A74 1.13400 0.01068 -0.00058 0.00133 0.00075 1.13475 + A75 2.12957 0.00057 0.00577 -0.03680 -0.03135 2.09822 + A76 2.12872 -0.00048 -0.00674 0.04070 0.03356 2.16228 + A77 2.02489 -0.00009 0.00092 -0.00391 -0.00319 2.02171 + A78 2.12691 0.00003 -0.00114 0.00446 0.00345 2.13036 + A79 2.07841 -0.00011 0.00057 -0.00683 -0.00631 2.07211 + A80 2.07786 0.00007 0.00052 0.00237 0.00285 2.08071 + A81 2.12655 -0.00006 -0.00004 -0.00079 -0.00071 2.12584 + A82 2.07647 -0.00001 -0.00028 0.00433 0.00400 2.08047 + A83 2.08015 0.00007 0.00027 -0.00355 -0.00335 2.07680 + A84 2.12219 0.00019 0.00030 -0.00223 -0.00181 2.12038 + A85 2.07688 -0.00008 -0.00016 0.00346 0.00324 2.08011 + A86 2.08410 -0.00011 -0.00017 -0.00134 -0.00159 2.08251 + A87 2.12269 0.00001 -0.00090 0.00362 0.00286 2.12555 + A88 2.07802 0.00005 0.00048 -0.00436 -0.00396 2.07407 + A89 2.08247 -0.00006 0.00034 0.00079 0.00107 2.08354 + A90 2.04263 -0.00011 0.00008 0.00007 -0.00015 2.04248 + A91 2.13228 -0.00172 0.00046 -0.03240 -0.03242 2.09986 + A92 2.10801 0.00183 -0.00067 0.03364 0.03242 2.14042 + A93 1.93802 -0.00031 -0.00191 0.00967 0.00773 1.94575 + A94 1.94381 -0.00010 0.00243 -0.01749 -0.01505 1.92875 + A95 1.94216 0.00070 -0.00015 0.00845 0.00824 1.95041 + A96 1.86984 0.00031 -0.00013 0.01243 0.01234 1.88217 + A97 1.87716 -0.00033 0.00081 -0.00105 -0.00030 1.87686 + A98 1.88981 -0.00029 -0.00109 -0.01184 -0.01295 1.87685 + D1 -0.00182 0.00003 -0.00590 0.01580 0.00991 0.00808 + D2 3.13381 -0.00005 -0.00436 0.01469 0.01034 -3.13904 + D3 -3.13261 0.00005 -0.00280 0.00280 0.00002 -3.13259 + D4 0.00302 -0.00003 -0.00127 0.00169 0.00045 0.00347 + D5 0.01070 0.00024 0.00888 -0.03758 -0.02868 -0.01799 + D6 -3.12104 -0.00019 0.00612 -0.02072 -0.01455 -3.13559 + D7 -3.14156 0.00023 0.00583 -0.02477 -0.01893 3.12270 + D8 0.00989 -0.00020 0.00307 -0.00791 -0.00479 0.00509 + D9 -0.00973 -0.00020 -0.00299 0.01548 0.01250 0.00277 + D10 3.13406 -0.00004 0.00382 -0.00605 -0.00218 3.13188 + D11 3.13781 -0.00011 -0.00452 0.01659 0.01207 -3.13330 + D12 -0.00158 0.00005 0.00229 -0.00493 -0.00261 -0.00419 + D13 0.01176 0.00008 0.00840 -0.02336 -0.01495 -0.00319 + D14 -3.13270 0.00020 0.01119 -0.01316 -0.00189 -3.13459 + D15 -3.13196 -0.00008 0.00180 -0.00249 -0.00068 -3.13264 + D16 0.00676 0.00004 0.00459 0.00771 0.01238 0.01914 + D17 -0.00255 0.00021 -0.00531 0.00047 -0.00483 -0.00739 + D18 3.14016 0.00107 0.00019 0.00390 0.00415 -3.13888 + D19 -3.14124 0.00009 -0.00813 -0.00988 -0.01796 3.12399 + D20 0.00147 0.00094 -0.00264 -0.00645 -0.00898 -0.00751 + D21 3.07545 0.00019 -0.00214 -0.04723 -0.04938 3.02607 + D22 -0.05974 -0.00004 -0.00108 -0.04322 -0.04431 -0.10404 + D23 -0.06913 0.00032 0.00077 -0.03658 -0.03581 -0.10494 + D24 3.07886 0.00009 0.00183 -0.03257 -0.03074 3.04812 + D25 -0.00857 -0.00037 -0.00325 0.02975 0.02653 0.01796 + D26 3.12300 0.00006 -0.00044 0.01261 0.01217 3.13518 + D27 3.13186 -0.00127 -0.00900 0.02619 0.01728 -3.13405 + D28 -0.01975 -0.00083 -0.00620 0.00905 0.00292 -0.01683 + D29 -3.05543 0.00041 0.01189 0.05583 0.06769 -2.98774 + D30 -1.50921 -0.00071 0.00306 -0.07053 -0.06744 -1.57665 + D31 0.08726 0.00125 0.01726 0.05918 0.07641 0.16366 + D32 1.63347 0.00013 0.00843 -0.06719 -0.05872 1.57476 + D33 -1.42793 0.00224 -0.01309 0.02386 0.01075 -1.41717 + D34 1.73321 0.00245 -0.00936 -0.02513 -0.03442 1.69879 + D35 3.01378 -0.00297 -0.00023 -0.06331 -0.06362 2.95017 + D36 -0.10826 -0.00275 0.00349 -0.11231 -0.10879 -0.21705 + D37 -0.26389 0.00086 -0.04556 0.19540 0.15352 -0.11037 + D38 1.38190 -0.00153 -0.05413 0.18074 0.12293 1.50483 + D39 3.07245 0.00018 0.00737 -0.08900 -0.08167 2.99078 + D40 -0.07921 -0.00011 0.00895 -0.09103 -0.08212 -0.16133 + D41 -0.09015 -0.00006 0.00334 -0.03639 -0.03301 -0.12316 + D42 3.04137 -0.00034 0.00492 -0.03842 -0.03345 3.00792 + D43 2.25521 0.00001 -0.01069 0.07767 0.06698 2.32219 + D44 -0.88843 -0.00010 -0.00863 0.05881 0.05018 -0.83825 + D45 -0.87665 0.00029 -0.01219 0.07956 0.06737 -0.80928 + D46 2.26291 0.00017 -0.01013 0.06070 0.05057 2.31347 + D47 2.55770 0.00090 0.00261 0.03909 0.04170 2.59940 + D48 -0.59387 0.00062 0.00417 0.03709 0.04126 -0.55261 + D49 -3.12876 -0.00014 0.00229 -0.01951 -0.01728 3.13714 + D50 0.00404 -0.00009 0.00246 -0.01790 -0.01549 -0.01145 + D51 0.01488 -0.00002 0.00022 -0.00058 -0.00035 0.01453 + D52 -3.13550 0.00002 0.00040 0.00103 0.00145 -3.13406 + D53 3.13538 0.00013 -0.00213 0.01625 0.01406 -3.13375 + D54 -0.01923 0.00010 -0.00202 0.01570 0.01362 -0.00561 + D55 -0.00821 0.00002 -0.00010 -0.00224 -0.00234 -0.01055 + D56 3.12036 -0.00002 0.00000 -0.00280 -0.00278 3.11759 + D57 -0.01333 0.00001 0.00011 0.00093 0.00103 -0.01231 + D58 3.13039 0.00003 -0.00039 0.00328 0.00289 3.13328 + D59 3.13706 -0.00004 -0.00006 -0.00069 -0.00078 3.13628 + D60 -0.00240 -0.00002 -0.00056 0.00166 0.00108 -0.00132 + D61 -0.00003 -0.00000 -0.00035 0.00470 0.00433 0.00430 + D62 3.13555 -0.00002 0.00043 -0.00081 -0.00038 3.13517 + D63 -3.12852 0.00003 -0.00045 0.00523 0.00476 -3.12376 + D64 0.00706 0.00001 0.00033 -0.00027 0.00005 0.00711 + D65 0.00501 0.00001 -0.00056 0.00151 0.00096 0.00597 + D66 -3.13283 0.00001 -0.00041 0.00090 0.00049 -3.13233 + D67 -3.13873 -0.00001 -0.00005 -0.00085 -0.00091 -3.13964 + D68 0.00662 -0.00001 0.00010 -0.00147 -0.00138 0.00525 + D69 0.00168 -0.00001 0.00068 -0.00432 -0.00363 -0.00195 + D70 3.13951 -0.00001 0.00053 -0.00370 -0.00316 3.13635 + D71 -3.13387 0.00001 -0.00010 0.00121 0.00111 -3.13276 + D72 0.00397 0.00001 -0.00025 0.00183 0.00157 0.00554 + D73 0.01135 -0.00014 0.00040 -0.00979 -0.00941 0.00194 + D74 3.12598 -0.00016 0.00534 -0.03508 -0.02960 3.09638 + D75 -3.13897 -0.00007 0.00083 -0.01143 -0.01064 3.13358 + D76 -0.02434 -0.00010 0.00578 -0.03672 -0.03083 -0.05517 + D77 0.01362 0.00002 0.00056 0.00207 0.00265 0.01627 + D78 -3.13871 0.00003 0.00040 -0.00049 -0.00009 -3.13880 + D79 -3.11927 -0.00004 0.00012 0.00374 0.00390 -3.11537 + D80 0.01159 -0.00003 -0.00004 0.00117 0.00116 0.01275 + D81 -0.02798 0.00014 -0.00016 0.00525 0.00507 -0.02291 + D82 3.11450 0.00016 0.00289 -0.00285 -0.00000 3.11450 + D83 3.14084 0.00017 -0.00519 0.03128 0.02622 -3.11612 + D84 0.00013 0.00019 -0.00214 0.02318 0.02115 0.02128 + D85 2.01018 0.00048 -0.01419 0.21088 0.19668 2.20686 + D86 -1.15857 0.00046 -0.00919 0.18521 0.17603 -0.98254 + D87 0.02013 -0.00004 -0.00103 0.00718 0.00618 0.02631 + D88 -3.13261 -0.00004 0.00016 0.00018 0.00036 -3.13225 + D89 -3.12234 -0.00006 -0.00408 0.01526 0.01123 -3.11111 + D90 0.00810 -0.00006 -0.00289 0.00826 0.00540 0.01351 + D91 0.00439 -0.00007 0.00195 -0.01469 -0.01276 -0.00838 + D92 -3.11578 -0.00016 0.00545 -0.03328 -0.02782 3.13958 + D93 -3.12604 -0.00007 0.00075 -0.00769 -0.00694 -3.13297 + D94 0.03698 -0.00015 0.00425 -0.02628 -0.02200 0.01499 + D95 -0.02134 0.00008 -0.00171 0.01003 0.00830 -0.01304 + D96 3.13102 0.00007 -0.00155 0.01261 0.01106 -3.14110 + D97 3.09872 0.00017 -0.00520 0.02861 0.02341 3.12213 + D98 -0.03210 0.00015 -0.00505 0.03118 0.02617 -0.00594 + D99 1.37375 0.00002 -0.00138 0.00837 0.00698 1.38073 + D100 -2.82207 0.00013 -0.00301 0.01946 0.01645 -2.80562 + D101 -0.70459 0.00001 -0.00080 0.00533 0.00454 -0.70005 + D102 -1.74580 -0.00006 0.00222 -0.01070 -0.00849 -1.75430 + D103 0.34156 0.00004 0.00059 0.00039 0.00097 0.34253 + D104 2.45904 -0.00007 0.00279 -0.01374 -0.01094 2.44810 + D105 1.51254 0.00146 0.02295 -0.05825 -0.03527 1.47727 + D106 -1.62937 -0.00025 0.03030 -0.11470 -0.08444 -1.71380 + D107 3.11393 -0.00235 -0.00545 -0.02635 -0.03105 3.08288 + D108 -0.02690 -0.00137 0.00114 -0.02821 -0.02629 -0.05320 + D109 -0.02736 -0.00073 -0.01246 0.02694 0.01429 -0.01307 + D110 3.11499 0.00025 -0.00587 0.02508 0.01905 3.13403 + D111 -3.11668 0.00221 0.00563 0.02430 0.03062 -3.08605 + D112 0.01881 0.00142 0.00082 0.02154 0.02307 0.04188 + D113 0.02462 0.00060 0.01252 -0.02897 -0.01659 0.00803 + D114 -3.12308 -0.00019 0.00772 -0.03173 -0.02414 3.13597 + D115 0.00568 0.00012 0.00074 0.00359 0.00467 0.01035 + D116 -3.14149 0.00069 0.00892 -0.01942 -0.01013 3.13156 + D117 -3.13667 -0.00087 -0.00585 0.00545 -0.00012 -3.13678 + D118 -0.00065 -0.00030 0.00233 -0.01756 -0.01492 -0.01557 + D119 -0.00007 0.00016 -0.00081 0.00043 -0.00006 -0.00013 + D120 3.13872 -0.00058 -0.00878 0.02013 0.01170 -3.13277 + D121 -3.13555 0.00095 0.00401 0.00317 0.00745 -3.12810 + D122 0.00324 0.00021 -0.00397 0.02287 0.01921 0.02245 + D123 0.01948 0.00064 0.01117 -0.03231 -0.02129 -0.00181 + D124 -3.09742 0.00081 0.01620 -0.09367 -0.07652 3.10925 + D125 -3.11652 0.00007 0.00296 -0.00922 -0.00649 -3.12300 + D126 0.04977 0.00024 0.00798 -0.07058 -0.06171 -0.01194 + D127 -0.02223 -0.00078 -0.01112 0.03029 0.01902 -0.00320 + D128 3.09504 -0.00099 -0.01604 0.08976 0.07465 -3.11349 + D129 3.12218 -0.00004 -0.00313 0.01055 0.00721 3.12938 + D130 -0.04375 -0.00025 -0.00805 0.07002 0.06284 0.01909 + D131 1.57396 -0.00001 0.10762 0.38189 0.48954 2.06351 + D132 -2.62692 0.00011 0.10779 0.39244 0.50020 -2.12673 + D133 -0.51649 0.00015 0.10798 0.37112 0.47908 -0.03742 + D134 -1.54203 0.00019 0.11282 0.31878 0.43164 -1.11039 + D135 0.54027 0.00031 0.11298 0.32933 0.44230 0.98257 + D136 2.65070 0.00035 0.11317 0.30801 0.42118 3.07188 + Item Value Threshold Converged? + Maximum Force 0.010676 0.000450 NO + RMS Force 0.000881 0.000300 NO + Maximum Displacement 1.977526 0.001800 NO + RMS Displacement 0.286814 0.001200 NO + Predicted change in Energy=-1.872797D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.596989 -2.079904 2.221585 + 2 6 0 1.620780 -3.016555 2.329021 + 3 6 0 2.540826 -3.159078 1.302133 + 4 6 0 2.460384 -2.371216 0.153794 + 5 6 0 1.428514 -1.448933 0.078952 + 6 6 0 0.486638 -1.291856 1.083416 + 7 1 0 -0.120707 -1.957368 3.023996 + 8 1 0 1.702071 -3.631447 3.218118 + 9 1 0 3.349106 -3.877474 1.374145 + 10 1 0 -0.305460 -0.562659 1.006197 + 11 53 0 1.321400 -0.252272 -1.697633 + 12 6 0 3.458671 -2.529890 -0.975114 + 13 8 0 3.179156 -1.838352 -2.008292 + 14 8 0 4.415103 -3.287836 -0.827000 + 15 6 0 -0.183749 1.055780 -0.995526 + 16 6 0 -1.501137 0.816989 -0.980507 + 17 6 0 -2.405059 1.762642 -0.276816 + 18 6 0 -3.581333 2.232129 -0.865099 + 19 6 0 -2.073358 2.171087 1.016963 + 20 6 0 -4.402888 3.111448 -0.172626 + 21 1 0 -3.849670 1.914342 -1.866486 + 22 6 0 -2.900567 3.047645 1.708940 + 23 1 0 -1.171368 1.789701 1.483963 + 24 6 0 -4.066937 3.518304 1.116094 + 25 1 0 -5.310785 3.477755 -0.639075 + 26 1 0 -2.637231 3.354014 2.715209 + 27 1 0 -4.715604 4.198530 1.657088 + 28 6 0 -4.885653 -1.044829 -1.362271 + 29 6 0 -3.633551 -0.951213 -0.765776 + 30 6 0 -3.494294 -1.188982 0.601478 + 31 6 0 -4.613347 -1.491180 1.363106 + 32 6 0 -5.880639 -1.593544 0.780467 + 33 6 0 -5.996383 -1.373573 -0.590824 + 34 1 0 -4.998436 -0.853273 -2.423636 + 35 1 0 -2.517690 -1.142761 1.070237 + 36 1 0 -4.499820 -1.666655 2.428462 + 37 1 0 -6.969367 -1.446835 -1.066064 + 38 16 0 -2.217851 -0.596740 -1.793466 + 39 1 0 0.221242 1.980120 -0.603425 + 40 6 0 -7.081346 -1.924592 1.622547 + 41 1 0 -7.432987 -1.039714 2.160850 + 42 1 0 -7.905785 -2.296334 1.009122 + 43 1 0 -6.838688 -2.686605 2.368593 + 44 16 0 3.574715 3.361916 -1.210837 + 45 6 0 3.436292 2.364967 0.245939 + 46 6 0 4.336322 1.294631 0.464913 + 47 6 0 2.503664 2.596176 1.264616 + 48 6 0 4.306464 0.534324 1.621401 + 49 1 0 5.074715 1.069540 -0.298216 + 50 6 0 2.475333 1.820772 2.427231 + 51 1 0 1.789942 3.407912 1.155567 + 52 6 0 3.370664 0.779458 2.634011 + 53 1 0 5.014142 -0.283538 1.736804 + 54 1 0 1.725055 2.037154 3.183630 + 55 6 0 3.334998 -0.089225 3.861065 + 56 1 0 3.541953 0.488733 4.767680 + 57 1 0 2.347456 -0.551854 3.975694 + 58 1 0 4.072060 -0.894867 3.808608 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1402188 0.0659357 0.0606220 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5020.0952989942 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5020.0411636002 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5020.0317691598 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.10D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 7.67D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999745 0.016782 -0.015084 0.000400 Ang= 2.59 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 73894107. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 4954. + Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 2862 789. + Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 4954. + Iteration 1 A^-1*A deviation from orthogonality is 4.88D-14 for 1393 1392. + Error on total polarization charges = 0.06562 + SCF Done: E(RwB97XD) = -8986.05917096 A.U. after 19 cycles + NFock= 19 Conv=0.50D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.90 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000101081 -0.001646077 0.000739053 + 2 6 -0.000470440 0.000877652 0.000544942 + 3 6 0.001382069 0.000846117 -0.000199691 + 4 6 -0.000755750 0.000564267 0.000442524 + 5 6 -0.003132681 0.003849909 -0.000054340 + 6 6 0.003269629 0.000517694 -0.000857213 + 7 1 -0.000551788 0.000155037 0.000197265 + 8 1 -0.000004612 0.000047459 0.000038725 + 9 1 -0.000193689 -0.000193621 -0.000306915 + 10 1 -0.000302832 0.001868793 -0.000828207 + 11 53 0.001057501 -0.001060359 -0.000925608 + 12 6 -0.002225899 0.001633746 -0.004488803 + 13 8 0.002452584 -0.002557393 0.001640835 + 14 8 0.001761823 -0.001927155 0.000178609 + 15 6 0.000515224 -0.002783770 0.003635902 + 16 6 -0.001836606 0.000093897 0.000321767 + 17 6 0.000815509 0.000323953 -0.000600001 + 18 6 0.000048148 0.000515123 -0.000136980 + 19 6 0.000243732 0.000266906 -0.000396096 + 20 6 -0.000222579 -0.000379071 -0.000161341 + 21 1 -0.000032712 0.000032419 -0.000097062 + 22 6 -0.000360776 0.000023480 0.000095967 + 23 1 -0.000164397 0.000010793 0.000093891 + 24 6 0.000207445 -0.000007788 0.000024710 + 25 1 0.000074680 -0.000007854 -0.000046839 + 26 1 0.000038295 0.000048921 -0.000004023 + 27 1 -0.000047083 0.000008170 -0.000007370 + 28 6 -0.000170472 0.000654620 0.000235253 + 29 6 0.000085487 -0.001024219 0.000528675 + 30 6 -0.000472670 -0.000466430 0.000166900 + 31 6 0.000097643 -0.000107013 -0.000422193 + 32 6 0.000381661 -0.000186576 0.000511366 + 33 6 0.000231043 0.000061993 -0.000463483 + 34 1 -0.000384656 -0.000020866 0.000017785 + 35 1 -0.000517614 0.000472348 -0.000017181 + 36 1 0.000116205 -0.000160216 -0.000015031 + 37 1 -0.000069854 -0.000227211 0.000029241 + 38 16 0.002081305 0.000656447 0.000137126 + 39 1 0.000559528 0.000359675 0.000659608 + 40 6 -0.000729807 -0.001260556 0.000423711 + 41 1 -0.000056247 0.000733033 -0.000050950 + 42 1 0.000351622 0.000570261 -0.000068351 + 43 1 0.000028109 0.000374453 -0.000314683 + 44 16 -0.002941485 0.001955087 0.002158475 + 45 6 0.008843981 -0.006681990 -0.002051355 + 46 6 -0.002383382 0.002993521 -0.003889610 + 47 6 -0.002001055 0.001880524 0.003393306 + 48 6 -0.002816238 -0.000144303 0.002226532 + 49 1 0.000077873 -0.000026081 -0.000196141 + 50 6 -0.003559569 0.003085060 -0.003044933 + 51 1 -0.000207227 -0.000206868 0.000168053 + 52 6 0.004068545 -0.008964642 -0.001988010 + 53 1 0.000013024 0.000473838 -0.000094583 + 54 1 -0.000111206 0.000469282 0.000181006 + 55 6 -0.003008590 0.002110742 0.002602985 + 56 1 -0.000633550 0.000430084 0.000629938 + 57 1 0.001824870 0.000923193 0.001017722 + 58 1 -0.000160985 0.000151565 -0.001314878 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008964642 RMS 0.001711460 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.024417838 RMS 0.002030743 + Search for a local minimum. + Step number 33 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 33 32 + DE= 1.59D-03 DEPred=-1.87D-03 R=-8.49D-01 + Trust test=-8.49D-01 RLast= 1.24D+00 DXMaxT set to 6.49D-01 + ITU= -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 + ITU= -1 0 1 1 1 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.10560 0.00003 0.00132 0.00278 0.00375 + Eigenvalues --- 0.00500 0.00825 0.00934 0.01080 0.01490 + Eigenvalues --- 0.01576 0.01621 0.01662 0.01683 0.01740 + Eigenvalues --- 0.01768 0.01782 0.01792 0.01801 0.01840 + Eigenvalues --- 0.01863 0.01915 0.02082 0.02090 0.02110 + Eigenvalues --- 0.02236 0.02256 0.02275 0.02366 0.02386 + Eigenvalues --- 0.02424 0.02446 0.02475 0.02538 0.02560 + Eigenvalues --- 0.02586 0.02597 0.02657 0.02695 0.02729 + Eigenvalues --- 0.02774 0.02860 0.02898 0.02908 0.02937 + Eigenvalues --- 0.02959 0.03014 0.03333 0.04733 0.05569 + Eigenvalues --- 0.05602 0.05763 0.05773 0.06530 0.07784 + Eigenvalues --- 0.09699 0.09952 0.10320 0.10744 0.11047 + Eigenvalues --- 0.11171 0.11285 0.11358 0.11370 0.11507 + Eigenvalues --- 0.11758 0.11775 0.11882 0.11980 0.12052 + Eigenvalues --- 0.12095 0.12181 0.12204 0.12316 0.12540 + Eigenvalues --- 0.12582 0.12628 0.12899 0.13820 0.14194 + Eigenvalues --- 0.14335 0.14522 0.14676 0.15159 0.15469 + Eigenvalues --- 0.16317 0.17054 0.17230 0.17439 0.17778 + Eigenvalues --- 0.18221 0.18469 0.19078 0.19216 0.19284 + Eigenvalues --- 0.19348 0.19437 0.19520 0.19531 0.19700 + Eigenvalues --- 0.19902 0.20557 0.20599 0.21745 0.23470 + Eigenvalues --- 0.24094 0.25377 0.25912 0.26640 0.26831 + Eigenvalues --- 0.28453 0.28786 0.29295 0.32361 0.32421 + Eigenvalues --- 0.32685 0.33518 0.33669 0.33983 0.34175 + Eigenvalues --- 0.34500 0.34645 0.35190 0.35404 0.35713 + Eigenvalues --- 0.35760 0.35814 0.35953 0.35994 0.36021 + Eigenvalues --- 0.36049 0.36117 0.36128 0.36136 0.36220 + Eigenvalues --- 0.36262 0.36275 0.36342 0.36422 0.36577 + Eigenvalues --- 0.37283 0.37693 0.39447 0.41189 0.41525 + Eigenvalues --- 0.41969 0.42252 0.42319 0.42639 0.42941 + Eigenvalues --- 0.46307 0.46894 0.46958 0.47490 0.47644 + Eigenvalues --- 0.47787 0.47863 0.48038 0.50448 0.50660 + Eigenvalues --- 0.51354 0.51716 0.52536 0.58590 0.65078 + Eigenvalues --- 0.73777 0.80965 1.69511 + RFO step: Lambda=-1.05814715D-01 EMin=-1.05598602D-01 + I= 1 Eig= -1.06D-01 Dot1= -2.87D-03 + I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F + Mixed 1 eigenvectors in step. Raw Step.Grad= 2.87D-03. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.46D-05. + Quartic linear search produced a step of -0.75207. + Iteration 1 RMS(Cart)= 0.27000073 RMS(Int)= 0.03280459 + Iteration 2 RMS(Cart)= 0.04895598 RMS(Int)= 0.00485092 + Iteration 3 RMS(Cart)= 0.00594346 RMS(Int)= 0.00063942 + Iteration 4 RMS(Cart)= 0.00009685 RMS(Int)= 0.00063476 + Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00063476 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63005 -0.00071 -0.00256 0.01007 0.00757 2.63762 + R2 2.62436 0.00062 0.00242 -0.01640 -0.01403 2.61032 + R3 2.04751 0.00047 0.00080 0.00009 0.00089 2.04840 + R4 2.61937 0.00098 0.00238 -0.00722 -0.00471 2.61465 + R5 2.04858 0.00003 0.00012 -0.00099 -0.00087 2.04771 + R6 2.63607 0.00035 -0.00138 0.01139 0.01007 2.64614 + R7 2.04806 -0.00003 -0.00009 0.00010 0.00001 2.04807 + R8 2.61914 0.00189 0.00290 -0.02175 -0.01892 2.60022 + R9 2.86354 0.00433 0.00827 0.00062 0.00889 2.87242 + R10 2.61899 -0.00093 -0.00256 0.02217 0.01947 2.63847 + R11 4.05289 -0.00361 -0.01331 0.01485 0.00155 4.05444 + R12 2.03977 0.00184 0.00335 0.01155 0.01489 2.05467 + R13 3.99507 -0.00108 -0.00116 -0.01933 -0.02049 3.97458 + R14 8.10090 -0.00302 0.01828 -0.15996 -0.14168 7.95923 + R15 2.40806 -0.00284 -0.00421 -0.00558 -0.00979 2.39826 + R16 2.32304 0.00257 0.00297 0.00596 0.00893 2.33197 + R17 2.53023 0.00036 -0.00153 0.01110 0.00957 2.53980 + R18 2.04594 0.00059 0.00087 0.00555 0.00642 2.05237 + R19 2.80706 0.00024 -0.00004 -0.00074 -0.00078 2.80628 + R20 3.36627 -0.00072 -0.00024 -0.01216 -0.01240 3.35387 + R21 2.63894 0.00028 0.00011 0.00563 0.00573 2.64467 + R22 2.63934 -0.00001 -0.00108 0.00275 0.00166 2.64100 + R23 2.62371 -0.00045 -0.00033 -0.00367 -0.00399 2.61971 + R24 2.04908 0.00007 0.00024 -0.00182 -0.00158 2.04750 + R25 2.62628 0.00023 0.00081 0.00138 0.00220 2.62848 + R26 2.05027 -0.00010 -0.00001 -0.00502 -0.00503 2.04524 + R27 2.63154 0.00000 0.00014 0.00130 0.00145 2.63298 + R28 2.04931 -0.00004 -0.00004 0.00001 -0.00004 2.04928 + R29 2.62761 -0.00005 -0.00013 -0.00286 -0.00298 2.62462 + R30 2.04910 0.00004 0.00015 -0.00009 0.00007 2.04917 + R31 2.04942 0.00002 0.00004 0.00012 0.00015 2.04957 + R32 2.62688 0.00052 0.00148 -0.00579 -0.00430 2.62257 + R33 2.63000 -0.00026 -0.00150 0.00283 0.00134 2.63134 + R34 2.04921 0.00009 -0.00015 0.00013 -0.00002 2.04919 + R35 2.63568 -0.00010 -0.00069 -0.00960 -0.01029 2.62539 + R36 3.37304 0.00101 0.00276 -0.00031 0.00245 3.37549 + R37 2.62099 -0.00027 0.00077 -0.00763 -0.00686 2.61413 + R38 2.04896 -0.00053 0.00039 -0.01762 -0.01723 2.03173 + R39 2.64290 -0.00018 -0.00094 0.00281 0.00186 2.64476 + R40 2.05160 -0.00001 -0.00002 0.00005 0.00003 2.05164 + R41 2.63359 0.00011 0.00149 0.00141 0.00290 2.63649 + R42 2.84112 0.00038 0.00025 0.00511 0.00536 2.84648 + R43 2.05096 0.00005 0.00009 0.00049 0.00057 2.05153 + R44 2.06701 0.00072 0.00192 -0.00003 0.00189 2.06890 + R45 2.06507 -0.00047 -0.00124 0.00062 -0.00062 2.06445 + R46 2.06675 -0.00043 -0.00123 0.00000 -0.00123 2.06552 + R47 3.34608 -0.00172 -0.00364 -0.04317 -0.04681 3.29926 + R48 2.67489 -0.00358 -0.01453 0.03792 0.02316 2.69805 + R49 2.64626 0.00299 0.01205 -0.02090 -0.00893 2.63734 + R50 2.61604 0.00369 0.01267 -0.04869 -0.03603 2.58001 + R51 2.05125 0.00018 0.00032 0.00691 0.00723 2.05848 + R52 2.64138 -0.00343 -0.01278 0.04220 0.02946 2.67084 + R53 2.05295 -0.00012 -0.00049 -0.00213 -0.00262 2.05032 + R54 2.64642 -0.00033 -0.01013 0.04391 0.03397 2.68039 + R55 2.05540 -0.00041 -0.00081 0.00573 0.00492 2.06032 + R56 2.62441 0.00340 0.01313 -0.03452 -0.02129 2.60312 + R57 2.05440 0.00046 0.00090 -0.00688 -0.00598 2.04842 + R58 2.84185 0.00200 0.00302 0.00906 0.01208 2.85393 + R59 2.06907 0.00033 0.00262 -0.00804 -0.00542 2.06365 + R60 2.07216 -0.00139 -0.00402 -0.00810 -0.01212 2.06005 + R61 2.06583 -0.00044 -0.00104 -0.00880 -0.00984 2.05599 + A1 2.09857 -0.00023 0.00100 -0.00668 -0.00607 2.09250 + A2 2.10157 0.00029 0.00088 0.00445 0.00547 2.10704 + A3 2.08305 -0.00006 -0.00192 0.00222 0.00042 2.08347 + A4 2.09472 0.00001 -0.00117 0.01046 0.00911 2.10383 + A5 2.09463 -0.00006 0.00084 -0.00750 -0.00661 2.08802 + A6 2.09383 0.00005 0.00033 -0.00302 -0.00264 2.09119 + A7 2.11008 0.00089 0.00073 -0.00358 -0.00314 2.10694 + A8 2.11059 -0.00014 0.00183 -0.00111 0.00068 2.11127 + A9 2.06245 -0.00074 -0.00251 0.00491 0.00236 2.06481 + A10 2.05242 -0.00177 -0.00022 -0.00743 -0.00799 2.04443 + A11 2.11316 -0.00259 -0.00577 0.02930 0.02372 2.13688 + A12 2.11756 0.00436 0.00602 -0.02202 -0.01580 2.10176 + A13 2.14391 0.00094 -0.00042 0.01291 0.01193 2.15584 + A14 2.04115 0.00108 -0.00631 0.05050 0.04448 2.08563 + A15 2.09808 -0.00200 0.00676 -0.06352 -0.05648 2.04161 + A16 2.06653 0.00018 0.00012 -0.00487 -0.00542 2.06111 + A17 2.09473 0.00034 -0.00055 0.01007 0.00968 2.10441 + A18 2.12167 -0.00051 0.00059 -0.00477 -0.00402 2.11765 + A19 1.67667 -0.00752 -0.01592 -0.05059 -0.06873 1.60794 + A20 1.92847 -0.00796 -0.06334 0.08337 0.01933 1.94780 + A21 1.38460 0.00122 0.10511 -0.12865 -0.02348 1.36111 + A22 1.98526 0.00390 0.00622 -0.00077 0.00536 1.99062 + A23 2.07986 -0.00135 -0.00236 -0.01237 -0.01482 2.06505 + A24 2.21799 -0.00255 -0.00383 0.01337 0.00945 2.22744 + A25 2.20667 0.00065 -0.00384 -0.00623 -0.01117 2.19550 + A26 1.96298 -0.00038 0.00502 -0.01639 -0.01244 1.95053 + A27 2.11326 -0.00024 -0.00108 0.02399 0.02177 2.13503 + A28 2.08347 0.00018 0.00180 -0.00356 -0.00199 2.08148 + A29 2.13209 -0.00178 -0.00385 0.00411 0.00002 2.13212 + A30 2.06758 0.00159 0.00205 -0.00091 0.00090 2.06848 + A31 2.12591 -0.00104 -0.00605 -0.02137 -0.02739 2.09852 + A32 2.07200 0.00121 0.00574 0.02083 0.02661 2.09860 + A33 2.08513 -0.00017 0.00043 0.00039 0.00083 2.08596 + A34 2.09583 0.00029 0.00038 -0.00056 -0.00019 2.09563 + A35 2.09319 -0.00009 -0.00067 0.00013 -0.00055 2.09265 + A36 2.09414 -0.00020 0.00029 0.00047 0.00076 2.09490 + A37 2.09938 -0.00013 -0.00072 -0.00254 -0.00328 2.09610 + A38 2.08675 0.00011 -0.00028 0.00917 0.00889 2.09564 + A39 2.09698 0.00002 0.00100 -0.00669 -0.00568 2.09129 + A40 2.09885 -0.00010 -0.00047 0.00000 -0.00047 2.09838 + A41 2.08839 0.00002 0.00027 -0.00063 -0.00035 2.08804 + A42 2.09594 0.00008 0.00020 0.00062 0.00082 2.09676 + A43 2.09496 0.00010 0.00046 0.00132 0.00178 2.09673 + A44 2.08945 -0.00003 -0.00010 -0.00135 -0.00144 2.08801 + A45 2.09872 -0.00006 -0.00033 0.00001 -0.00031 2.09841 + A46 2.09214 0.00002 -0.00006 0.00143 0.00137 2.09351 + A47 2.09509 -0.00005 -0.00014 0.00018 0.00003 2.09512 + A48 2.09595 0.00004 0.00021 -0.00160 -0.00140 2.09455 + A49 2.09084 0.00022 0.00018 -0.00268 -0.00252 2.08832 + A50 2.09645 0.00027 0.00161 -0.00360 -0.00201 2.09445 + A51 2.09585 -0.00049 -0.00178 0.00637 0.00457 2.10041 + A52 2.09336 -0.00065 -0.00121 0.00366 0.00242 2.09578 + A53 2.07227 -0.00000 0.01126 -0.00140 0.00983 2.08211 + A54 2.11656 0.00067 -0.00955 -0.00196 -0.01154 2.10503 + A55 2.08851 0.00042 0.00148 0.00247 0.00393 2.09244 + A56 2.10188 0.00002 -0.00238 -0.01287 -0.01527 2.08661 + A57 2.09278 -0.00044 0.00091 0.01043 0.01132 2.10410 + A58 2.11564 0.00018 -0.00083 -0.00012 -0.00096 2.11468 + A59 2.08255 -0.00023 0.00002 -0.00555 -0.00554 2.07701 + A60 2.08487 0.00006 0.00087 0.00573 0.00659 2.09147 + A61 2.06420 -0.00034 -0.00008 -0.00278 -0.00285 2.06134 + A62 2.10186 0.00055 0.00257 -0.00545 -0.00286 2.09900 + A63 2.11711 -0.00021 -0.00262 0.00826 0.00565 2.12276 + A64 2.11346 0.00017 0.00042 -0.00021 0.00021 2.11367 + A65 2.08141 -0.00009 0.00025 -0.00035 -0.00010 2.08131 + A66 2.08824 -0.00008 -0.00065 0.00057 -0.00008 2.08816 + A67 1.78642 0.00261 -0.00724 0.02142 0.01418 1.80061 + A68 1.93291 -0.00027 -0.00537 0.00392 -0.00144 1.93147 + A69 1.94230 0.00006 0.00062 0.00509 0.00573 1.94803 + A70 1.93723 0.00014 0.00296 -0.00431 -0.00134 1.93589 + A71 1.88485 -0.00018 -0.00314 0.00209 -0.00104 1.88380 + A72 1.87473 0.00001 -0.00020 -0.00015 -0.00035 1.87438 + A73 1.88945 0.00023 0.00510 -0.00689 -0.00177 1.88768 + A74 1.13475 -0.02442 -0.00057 0.02633 0.02576 1.16051 + A75 2.09822 0.00516 0.02357 0.03154 0.05594 2.15416 + A76 2.16228 -0.00572 -0.02524 -0.02688 -0.05126 2.11102 + A77 2.02171 0.00072 0.00240 -0.00578 -0.00436 2.01735 + A78 2.13036 -0.00079 -0.00259 -0.00092 -0.00521 2.12515 + A79 2.07211 0.00027 0.00474 -0.01309 -0.00852 2.06358 + A80 2.08071 0.00052 -0.00214 0.01365 0.01119 2.09190 + A81 2.12584 0.00059 0.00054 0.00286 0.00219 2.12802 + A82 2.08047 -0.00015 -0.00301 -0.00071 -0.00345 2.07703 + A83 2.07680 -0.00043 0.00252 -0.00265 0.00019 2.07698 + A84 2.12038 0.00031 0.00136 0.01098 0.01130 2.13169 + A85 2.08011 -0.00013 -0.00243 0.00127 -0.00125 2.07887 + A86 2.08251 -0.00018 0.00119 -0.01145 -0.01044 2.07207 + A87 2.12555 -0.00033 -0.00215 -0.00096 -0.00466 2.12089 + A88 2.07407 0.00000 0.00297 0.00047 0.00308 2.07715 + A89 2.08354 0.00033 -0.00080 0.00097 -0.00006 2.08348 + A90 2.04248 -0.00050 0.00012 -0.00711 -0.00791 2.03457 + A91 2.09986 0.00517 0.02438 -0.11424 -0.08984 2.01002 + A92 2.14042 -0.00466 -0.02438 0.12219 0.09743 2.23785 + A93 1.94575 0.00041 -0.00582 -0.01331 -0.01902 1.92673 + A94 1.92875 0.00222 0.01132 -0.00161 0.00958 1.93833 + A95 1.95041 -0.00206 -0.00620 0.03405 0.02780 1.97821 + A96 1.88217 -0.00159 -0.00928 0.02213 0.01288 1.89505 + A97 1.87686 0.00076 0.00023 -0.02617 -0.02576 1.85110 + A98 1.87685 0.00022 0.00974 -0.01599 -0.00651 1.87034 + D1 0.00808 -0.00022 -0.00745 0.00453 -0.00320 0.00488 + D2 -3.13904 -0.00031 -0.00777 -0.00884 -0.01674 3.12741 + D3 -3.13259 0.00016 -0.00002 0.01696 0.01661 -3.11598 + D4 0.00347 0.00007 -0.00034 0.00358 0.00308 0.00655 + D5 -0.01799 0.00084 0.02157 0.03890 0.06015 0.04217 + D6 -3.13559 0.00072 0.01094 0.01890 0.02948 -3.10611 + D7 3.12270 0.00047 0.01423 0.02661 0.04061 -3.11988 + D8 0.00509 0.00035 0.00360 0.00661 0.00994 0.01503 + D9 0.00277 -0.00040 -0.00940 -0.02792 -0.03735 -0.03459 + D10 3.13188 0.00003 0.00164 -0.00663 -0.00498 3.12690 + D11 -3.13330 -0.00031 -0.00908 -0.01454 -0.02378 3.12610 + D12 -0.00419 0.00013 0.00196 0.00676 0.00860 0.00441 + D13 -0.00319 0.00036 0.01125 0.00688 0.01820 0.01501 + D14 -3.13459 0.00015 0.00142 0.02261 0.02407 -3.11052 + D15 -3.13264 -0.00007 0.00051 -0.01380 -0.01332 3.13722 + D16 0.01914 -0.00028 -0.00931 0.00194 -0.00745 0.01169 + D17 -0.00739 0.00029 0.00363 0.03882 0.04230 0.03492 + D18 -3.13888 -0.00079 -0.00312 0.05206 0.04886 -3.09003 + D19 3.12399 0.00046 0.01350 0.02336 0.03680 -3.12240 + D20 -0.00751 -0.00062 0.00675 0.03661 0.04336 0.03585 + D21 3.02607 0.00023 0.03714 0.01748 0.05462 3.08070 + D22 -0.10404 -0.00001 0.03332 -0.00252 0.03081 -0.07323 + D23 -0.10494 0.00004 0.02693 0.03370 0.06062 -0.04432 + D24 3.04812 -0.00019 0.02312 0.01370 0.03681 3.08494 + D25 0.01796 -0.00089 -0.01995 -0.06162 -0.08177 -0.06381 + D26 3.13518 -0.00076 -0.00916 -0.04108 -0.05066 3.08452 + D27 -3.13405 0.00024 -0.01299 -0.07463 -0.08762 3.06152 + D28 -0.01683 0.00038 -0.00220 -0.05410 -0.05651 -0.07334 + D29 -2.98774 0.00026 -0.05090 0.03159 -0.01876 -3.00650 + D30 -1.57665 -0.00153 0.05072 -0.12021 -0.06993 -1.64658 + D31 0.16366 -0.00081 -0.05746 0.04403 -0.01300 0.15066 + D32 1.57476 -0.00260 0.04416 -0.10778 -0.06417 1.51059 + D33 -1.41717 -0.00438 -0.00809 -0.04109 -0.04803 -1.46520 + D34 1.69879 -0.00329 0.02589 0.02060 0.04657 1.74536 + D35 2.95017 0.00245 0.04784 -0.12839 -0.08063 2.86954 + D36 -0.21705 0.00355 0.08182 -0.06670 0.01397 -0.20308 + D37 -0.11037 0.00218 -0.11546 0.04983 -0.06825 -0.17862 + D38 1.50483 -0.00413 -0.09245 -0.06626 -0.15610 1.34874 + D39 2.99078 0.00242 0.06142 0.05383 0.11569 3.10647 + D40 -0.16133 0.00145 0.06176 0.01266 0.07488 -0.08645 + D41 -0.12316 0.00123 0.02482 -0.01214 0.01222 -0.11094 + D42 3.00792 0.00026 0.02516 -0.05331 -0.02859 2.97932 + D43 2.32219 -0.00073 -0.05038 -0.03319 -0.08356 2.23863 + D44 -0.83825 -0.00060 -0.03774 -0.04243 -0.08017 -0.91841 + D45 -0.80928 0.00023 -0.05067 0.00643 -0.04424 -0.85352 + D46 2.31347 0.00036 -0.03803 -0.00281 -0.04084 2.27263 + D47 2.59940 0.00076 -0.03136 0.13882 0.10748 2.70688 + D48 -0.55261 -0.00021 -0.03103 0.09799 0.06694 -0.48567 + D49 3.13714 0.00004 0.01300 -0.01339 -0.00040 3.13674 + D50 -0.01145 0.00004 0.01165 -0.00708 0.00457 -0.00688 + D51 0.01453 -0.00011 0.00026 -0.00430 -0.00404 0.01049 + D52 -3.13406 -0.00011 -0.00109 0.00202 0.00092 -3.13314 + D53 -3.13375 0.00003 -0.01057 0.01390 0.00334 -3.13041 + D54 -0.00561 -0.00013 -0.01024 0.00847 -0.00179 -0.00740 + D55 -0.01055 0.00015 0.00176 0.00464 0.00639 -0.00416 + D56 3.11759 -0.00001 0.00209 -0.00080 0.00127 3.11886 + D57 -0.01231 0.00003 -0.00077 0.00133 0.00056 -0.01175 + D58 3.13328 -0.00001 -0.00217 0.00344 0.00127 3.13454 + D59 3.13628 0.00004 0.00058 -0.00498 -0.00440 3.13188 + D60 -0.00132 -0.00001 -0.00082 -0.00288 -0.00370 -0.00502 + D61 0.00430 -0.00011 -0.00326 -0.00197 -0.00523 -0.00093 + D62 3.13517 -0.00005 0.00029 -0.00341 -0.00312 3.13205 + D63 -3.12376 0.00005 -0.00358 0.00337 -0.00023 -3.12399 + D64 0.00711 0.00010 -0.00004 0.00193 0.00188 0.00899 + D65 0.00597 0.00000 -0.00072 0.00137 0.00065 0.00662 + D66 -3.13233 0.00000 -0.00037 0.00103 0.00066 -3.13167 + D67 -3.13964 0.00005 0.00068 -0.00075 -0.00006 -3.13970 + D68 0.00525 0.00005 0.00103 -0.00108 -0.00005 0.00520 + D69 -0.00195 0.00003 0.00273 -0.00104 0.00169 -0.00026 + D70 3.13635 0.00003 0.00238 -0.00070 0.00168 3.13803 + D71 -3.13276 -0.00002 -0.00083 0.00042 -0.00042 -3.13318 + D72 0.00554 -0.00002 -0.00118 0.00076 -0.00043 0.00511 + D73 0.00194 0.00005 0.00708 -0.01841 -0.01133 -0.00939 + D74 3.09638 0.00032 0.02226 -0.01124 0.01104 3.10743 + D75 3.13358 -0.00001 0.00800 -0.00887 -0.00089 3.13268 + D76 -0.05517 0.00027 0.02319 -0.00169 0.02149 -0.03368 + D77 0.01627 0.00006 -0.00199 0.00251 0.00053 0.01680 + D78 -3.13880 -0.00000 0.00007 0.00357 0.00363 -3.13517 + D79 -3.11537 0.00010 -0.00293 -0.00698 -0.00991 -3.12528 + D80 0.01275 0.00004 -0.00087 -0.00591 -0.00681 0.00594 + D81 -0.02291 -0.00005 -0.00381 0.02227 0.01849 -0.00442 + D82 3.11450 0.00023 0.00000 0.03203 0.03194 -3.13675 + D83 -3.11612 -0.00031 -0.01972 0.01489 -0.00478 -3.12091 + D84 0.02128 -0.00003 -0.01591 0.02465 0.00867 0.02995 + D85 2.20686 -0.00055 -0.14792 0.01490 -0.13298 2.07388 + D86 -0.98254 -0.00030 -0.13239 0.02234 -0.11009 -1.09262 + D87 0.02631 -0.00006 -0.00465 -0.01045 -0.01509 0.01122 + D88 -3.13225 0.00011 -0.00027 -0.00629 -0.00658 -3.13884 + D89 -3.11111 -0.00033 -0.00845 -0.02010 -0.02861 -3.13973 + D90 0.01351 -0.00017 -0.00406 -0.01594 -0.02011 -0.00660 + D91 -0.00838 0.00016 0.00960 -0.00520 0.00438 -0.00400 + D92 3.13958 0.00035 0.02092 -0.00955 0.01132 -3.13228 + D93 -3.13297 0.00000 0.00522 -0.00925 -0.00408 -3.13705 + D94 0.01499 0.00019 0.01654 -0.01360 0.00286 0.01785 + D95 -0.01304 -0.00016 -0.00624 0.00923 0.00297 -0.01007 + D96 -3.14110 -0.00010 -0.00832 0.00818 -0.00014 -3.14124 + D97 3.12213 -0.00034 -0.01761 0.01357 -0.00410 3.11803 + D98 -0.00594 -0.00028 -0.01968 0.01251 -0.00721 -0.01315 + D99 1.38073 -0.00003 -0.00525 -0.00129 -0.00655 1.37418 + D100 -2.80562 -0.00040 -0.01237 0.00735 -0.00502 -2.81065 + D101 -0.70005 0.00004 -0.00341 -0.00087 -0.00430 -0.70436 + D102 -1.75430 0.00016 0.00639 -0.00573 0.00067 -1.75362 + D103 0.34253 -0.00020 -0.00073 0.00291 0.00220 0.34473 + D104 2.44810 0.00023 0.00823 -0.00531 0.00292 2.45102 + D105 1.47727 -0.00301 0.02652 0.08738 0.11383 1.59110 + D106 -1.71380 0.00115 0.06350 0.05906 0.12263 -1.59118 + D107 3.08288 0.00348 0.02335 -0.11679 -0.09324 2.98964 + D108 -0.05320 0.00261 0.01977 -0.04073 -0.02191 -0.07511 + D109 -0.01307 -0.00017 -0.01075 -0.08998 -0.10019 -0.11326 + D110 3.13403 -0.00103 -0.01432 -0.01392 -0.02886 3.10517 + D111 -3.08605 -0.00366 -0.02303 0.10015 0.07703 -3.00902 + D112 0.04188 -0.00286 -0.01735 0.05653 0.03860 0.08048 + D113 0.00803 0.00046 0.01247 0.07397 0.08689 0.09492 + D114 3.13597 0.00126 0.01815 0.03035 0.04846 -3.09876 + D115 0.01035 -0.00027 -0.00351 0.02136 0.01691 0.02725 + D116 3.13156 0.00003 0.00762 0.06736 0.07361 -3.07801 + D117 -3.13678 0.00060 0.00009 -0.05515 -0.05562 3.09078 + D118 -0.01557 0.00090 0.01122 -0.00915 0.00109 -0.01448 + D119 -0.00013 -0.00030 0.00004 0.01097 0.01052 0.01038 + D120 -3.13277 -0.00021 -0.00880 -0.05068 -0.06078 3.08964 + D121 -3.12810 -0.00110 -0.00560 0.05449 0.04898 -3.07912 + D122 0.02245 -0.00101 -0.01445 -0.00717 -0.02232 0.00014 + D123 -0.00181 0.00042 0.01601 0.06545 0.08231 0.08050 + D124 3.10925 0.00065 0.05755 0.09793 0.15079 -3.02315 + D125 -3.12300 0.00012 0.00488 0.01924 0.02571 -3.09729 + D126 -0.01194 0.00035 0.04641 0.05172 0.09419 0.08225 + D127 -0.00320 -0.00014 -0.01431 -0.08150 -0.09530 -0.09851 + D128 -3.11349 -0.00056 -0.05614 -0.11026 -0.17032 2.99937 + D129 3.12938 -0.00023 -0.00542 -0.01952 -0.02374 3.10564 + D130 0.01909 -0.00066 -0.04726 -0.04828 -0.09875 -0.07966 + D131 2.06351 -0.00029 -0.36817 -0.06858 -0.43693 1.62658 + D132 -2.12673 -0.00054 -0.37618 -0.05053 -0.42694 -2.55367 + D133 -0.03742 -0.00012 -0.36030 -0.04938 -0.40962 -0.44704 + D134 -1.11039 0.00005 -0.32463 -0.03686 -0.36143 -1.47182 + D135 0.98257 -0.00021 -0.33264 -0.01882 -0.35145 0.63112 + D136 3.07188 0.00021 -0.31675 -0.01767 -0.33413 2.73775 + Item Value Threshold Converged? + Maximum Force 0.024418 0.000450 NO + RMS Force 0.002031 0.000300 NO + Maximum Displacement 1.645612 0.001800 NO + RMS Displacement 0.281664 0.001200 NO + Predicted change in Energy=-2.181074D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.546334 -1.717342 2.469104 + 2 6 0 1.501751 -2.690315 2.766888 + 3 6 0 2.465966 -3.036689 1.836993 + 4 6 0 2.477702 -2.449133 0.566003 + 5 6 0 1.507447 -1.510585 0.299455 + 6 6 0 0.556922 -1.097166 1.234873 + 7 1 0 -0.195808 -1.426778 3.203802 + 8 1 0 1.497751 -3.164709 3.741121 + 9 1 0 3.219314 -3.781476 2.065818 + 10 1 0 -0.161413 -0.314602 1.002981 + 11 53 0 1.395928 -0.632075 -1.654775 + 12 6 0 3.493996 -2.829232 -0.498484 + 13 8 0 3.316356 -2.249919 -1.613595 + 14 8 0 4.383997 -3.629806 -0.198811 + 15 6 0 -0.057908 0.755221 -1.033914 + 16 6 0 -1.381111 0.529762 -0.965747 + 17 6 0 -2.275309 1.603124 -0.462175 + 18 6 0 -3.393861 1.995367 -1.206210 + 19 6 0 -2.016369 2.216070 0.766816 + 20 6 0 -4.229538 2.993763 -0.730126 + 21 1 0 -3.604884 1.518815 -2.156115 + 22 6 0 -2.863399 3.211857 1.241835 + 23 1 0 -1.165828 1.905036 1.359435 + 24 6 0 -3.968612 3.601332 0.496294 + 25 1 0 -5.090628 3.296743 -1.315545 + 26 1 0 -2.660387 3.676166 2.200514 + 27 1 0 -4.629598 4.375698 0.870166 + 28 6 0 -4.840659 -1.100028 -1.245091 + 29 6 0 -3.621693 -1.088006 -0.581778 + 30 6 0 -3.581838 -1.184489 0.803592 + 31 6 0 -4.759772 -1.287331 1.521593 + 32 6 0 -6.001551 -1.309810 0.876446 + 33 6 0 -6.020667 -1.220502 -0.515732 + 34 1 0 -4.870740 -1.016315 -2.325821 + 35 1 0 -2.633077 -1.169821 1.309132 + 36 1 0 -4.712025 -1.359344 2.603828 + 37 1 0 -6.970237 -1.235240 -1.041730 + 38 16 0 -2.111491 -0.986087 -1.530217 + 39 1 0 0.376570 1.729359 -0.829411 + 40 6 0 -7.272275 -1.410315 1.678989 + 41 1 0 -7.536884 -0.437973 2.106956 + 42 1 0 -8.110637 -1.746847 1.064688 + 43 1 0 -7.155143 -2.111701 2.509078 + 44 16 0 3.515289 3.002771 -1.844007 + 45 6 0 3.331994 2.387233 -0.220533 + 46 6 0 4.283617 1.527244 0.406601 + 47 6 0 2.242383 2.757804 0.568881 + 48 6 0 4.198856 1.205984 1.730836 + 49 1 0 5.133481 1.183205 -0.181568 + 50 6 0 2.152541 2.401354 1.933589 + 51 1 0 1.464856 3.377653 0.134795 + 52 6 0 3.146157 1.678168 2.555896 + 53 1 0 4.981916 0.594168 2.179383 + 54 1 0 1.308919 2.755342 2.514967 + 55 6 0 3.290525 1.361362 4.025453 + 56 1 0 3.781104 2.186410 4.546195 + 57 1 0 2.317789 1.189094 4.486420 + 58 1 0 3.898051 0.479738 4.218738 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1366646 0.0663302 0.0604824 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5010.2772199946 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5010.2245136241 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5010.2151980045 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.06D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 8.63D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.993081 0.117221 -0.006385 0.003035 Ang= 13.49 deg. + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.995034 0.099136 0.008901 0.000208 Ang= 11.42 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72560172. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 4901. + Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2568 594. + Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 4901. + Iteration 1 A^-1*A deviation from orthogonality is 1.17D-14 for 3378 3361. + Error on total polarization charges = 0.06561 + SCF Done: E(RwB97XD) = -8986.04973432 A.U. after 19 cycles + NFock= 19 Conv=0.45D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.85 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.003922355 -0.001768340 0.003855785 + 2 6 -0.000318711 0.002235261 0.003040497 + 3 6 0.000102078 -0.000988601 -0.003749020 + 4 6 -0.000680396 -0.002933401 -0.000406833 + 5 6 -0.008508879 0.017916516 0.003512509 + 6 6 0.000540251 -0.003219936 -0.006009094 + 7 1 0.000196795 -0.000337030 0.000575232 + 8 1 -0.000096476 -0.000536342 0.000441376 + 9 1 0.000261348 0.000116614 -0.000287072 + 10 1 0.002170471 -0.004986354 0.003345542 + 11 53 0.006902214 -0.003822797 0.005846813 + 12 6 0.002309647 -0.000214528 0.001988444 + 13 8 -0.000467930 -0.003793029 -0.001394168 + 14 8 -0.000905147 0.000421870 -0.002361521 + 15 6 -0.007520002 0.001877465 -0.005910525 + 16 6 0.004681720 0.003676985 -0.004639126 + 17 6 -0.001623753 0.001273556 0.000251088 + 18 6 0.002039935 0.000273195 0.001635949 + 19 6 -0.001725734 -0.000732422 -0.002206919 + 20 6 -0.000219435 0.000925342 0.000154479 + 21 1 -0.000059489 0.000061762 -0.000514008 + 22 6 0.000479946 -0.000543468 -0.000000460 + 23 1 0.001479107 -0.001592840 0.000141117 + 24 6 -0.000649772 0.000545626 -0.000277839 + 25 1 0.000033810 0.000114202 0.000019774 + 26 1 0.000090332 0.000068042 -0.000048911 + 27 1 -0.000116665 -0.000035515 -0.000073155 + 28 6 -0.002360860 -0.000922061 0.000016977 + 29 6 0.001873778 0.000540594 -0.002971956 + 30 6 -0.002076712 0.000230509 -0.000917456 + 31 6 -0.001735732 0.001157956 0.001678318 + 32 6 0.000380893 -0.000064701 0.000799539 + 33 6 -0.000132732 0.000097986 0.000031728 + 34 1 -0.000776484 0.000402749 0.000165114 + 35 1 0.005775506 -0.001443076 0.003550071 + 36 1 -0.000708704 0.000229370 0.000111824 + 37 1 0.000126103 -0.000085507 0.000083730 + 38 16 0.000990204 -0.002096932 -0.000193954 + 39 1 -0.003112616 -0.001463183 0.002038352 + 40 6 0.000072810 -0.000999984 -0.000778374 + 41 1 0.000112819 0.000081634 -0.000252782 + 42 1 0.000469127 0.000358593 -0.000585635 + 43 1 0.000267286 0.000177695 0.000036964 + 44 16 0.000441252 -0.002403937 -0.008680279 + 45 6 0.003205668 -0.005183922 0.009371342 + 46 6 -0.002073863 0.007090627 -0.023220532 + 47 6 0.000586899 0.000287372 0.016203273 + 48 6 -0.002277217 0.004309866 0.014063171 + 49 1 -0.001777556 0.000334305 0.001257727 + 50 6 -0.003224895 0.008132650 -0.007061447 + 51 1 -0.000029807 0.000954478 0.000859753 + 52 6 0.020940223 -0.028933640 -0.004288869 + 53 1 -0.001771358 0.001166634 -0.000954765 + 54 1 -0.002177984 0.001983741 0.000671528 + 55 6 -0.011738089 0.010041110 0.000737471 + 56 1 -0.000036606 0.003417116 0.001629022 + 57 1 -0.001010568 0.002861222 0.003580780 + 58 1 -0.000538408 -0.004261098 -0.003910590 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028933640 RMS 0.004803679 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.023821126 RMS 0.003997802 + Search for a local minimum. + Step number 34 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Iteration 1 RMS(Cart)= 0.25676551 RMS(Int)= 0.02914722 + Iteration 2 RMS(Cart)= 0.05296731 RMS(Int)= 0.00335334 + Iteration 3 RMS(Cart)= 0.00361416 RMS(Int)= 0.00001745 + Iteration 4 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Update second derivatives using D2CorX and points 33 32 + ITU= 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 + ITU= -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.75207. + Iteration 1 RMS(Cart)= 0.19615970 RMS(Int)= 0.02454111 + Iteration 2 RMS(Cart)= 0.03854309 RMS(Int)= 0.00297203 + Iteration 3 RMS(Cart)= 0.00305607 RMS(Int)= 0.00053014 + Iteration 4 RMS(Cart)= 0.00001785 RMS(Int)= 0.00052996 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052996 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63005 -0.00071 -0.00256 0.00000 0.00502 2.63508 + R2 2.62436 0.00062 0.00242 0.00000 -0.01166 2.61270 + R3 2.04751 0.00047 0.00080 0.00000 0.00169 2.04920 + R4 2.61937 0.00098 0.00238 0.00000 -0.00227 2.61710 + R5 2.04858 0.00003 0.00012 0.00000 -0.00075 2.04783 + R6 2.63607 0.00035 -0.00138 0.00000 0.00875 2.64482 + R7 2.04806 -0.00003 -0.00009 0.00000 -0.00009 2.04797 + R8 2.61914 0.00189 0.00290 0.00000 -0.01603 2.60311 + R9 2.86354 0.00433 0.00827 0.00000 0.01715 2.88069 + R10 2.61899 -0.00093 -0.00256 0.00000 0.01684 2.63583 + R11 4.05289 -0.00361 -0.01331 0.00000 -0.01176 4.04113 + R12 2.03977 0.00184 0.00335 0.00000 0.01824 2.05801 + R13 3.99507 -0.00108 -0.00116 0.00000 -0.02165 3.97343 + R14 8.10090 -0.00302 0.01828 0.00000 -0.12339 7.97751 + R15 2.40806 -0.00284 -0.00421 0.00000 -0.01400 2.39405 + R16 2.32304 0.00257 0.00297 0.00000 0.01191 2.33495 + R17 2.53023 0.00036 -0.00153 0.00000 0.00804 2.53827 + R18 2.04594 0.00059 0.00087 0.00000 0.00730 2.05324 + R19 2.80706 0.00024 -0.00004 0.00000 -0.00083 2.80623 + R20 3.36627 -0.00072 -0.00024 0.00000 -0.01264 3.35363 + R21 2.63894 0.00028 0.00011 0.00000 0.00584 2.64478 + R22 2.63934 -0.00001 -0.00108 0.00000 0.00058 2.63992 + R23 2.62371 -0.00045 -0.00033 0.00000 -0.00432 2.61939 + R24 2.04908 0.00007 0.00024 0.00000 -0.00135 2.04774 + R25 2.62628 0.00023 0.00081 0.00000 0.00301 2.62929 + R26 2.05027 -0.00010 -0.00001 0.00000 -0.00505 2.04522 + R27 2.63154 0.00000 0.00014 0.00000 0.00159 2.63313 + R28 2.04931 -0.00004 -0.00004 0.00000 -0.00008 2.04923 + R29 2.62761 -0.00005 -0.00013 0.00000 -0.00311 2.62450 + R30 2.04910 0.00004 0.00015 0.00000 0.00022 2.04932 + R31 2.04942 0.00002 0.00004 0.00000 0.00019 2.04961 + R32 2.62688 0.00052 0.00148 0.00000 -0.00281 2.62407 + R33 2.63000 -0.00026 -0.00150 0.00000 -0.00016 2.62984 + R34 2.04921 0.00009 -0.00015 0.00000 -0.00016 2.04904 + R35 2.63568 -0.00010 -0.00069 0.00000 -0.01097 2.62471 + R36 3.37304 0.00101 0.00276 0.00000 0.00521 3.37825 + R37 2.62099 -0.00027 0.00077 0.00000 -0.00608 2.61491 + R38 2.04896 -0.00053 0.00039 0.00000 -0.01684 2.03212 + R39 2.64290 -0.00018 -0.00094 0.00000 0.00091 2.64380 + R40 2.05160 -0.00001 -0.00002 0.00000 0.00001 2.05162 + R41 2.63359 0.00011 0.00149 0.00000 0.00437 2.63797 + R42 2.84112 0.00038 0.00025 0.00000 0.00560 2.84673 + R43 2.05096 0.00005 0.00009 0.00000 0.00066 2.05161 + R44 2.06701 0.00072 0.00192 0.00000 0.00381 2.07082 + R45 2.06507 -0.00047 -0.00124 0.00000 -0.00185 2.06321 + R46 2.06675 -0.00043 -0.00123 0.00000 -0.00246 2.06429 + R47 3.34608 -0.00172 -0.00364 0.00000 -0.05046 3.29562 + R48 2.67489 -0.00358 -0.01453 0.00000 0.00849 2.68339 + R49 2.64626 0.00299 0.01205 0.00000 0.00302 2.64928 + R50 2.61604 0.00369 0.01267 0.00000 -0.02341 2.59263 + R51 2.05125 0.00018 0.00032 0.00000 0.00755 2.05880 + R52 2.64138 -0.00343 -0.01278 0.00000 0.01673 2.65811 + R53 2.05295 -0.00012 -0.00049 0.00000 -0.00312 2.04983 + R54 2.64642 -0.00033 -0.01013 0.00000 0.02393 2.67035 + R55 2.05540 -0.00041 -0.00081 0.00000 0.00411 2.05951 + R56 2.62441 0.00340 0.01313 0.00000 -0.00802 2.61639 + R57 2.05440 0.00046 0.00090 0.00000 -0.00509 2.04931 + R58 2.84185 0.00200 0.00302 0.00000 0.01509 2.85695 + R59 2.06907 0.00033 0.00262 0.00000 -0.00280 2.06627 + R60 2.07216 -0.00139 -0.00402 0.00000 -0.01614 2.05602 + R61 2.06583 -0.00044 -0.00104 0.00000 -0.01089 2.05495 + A1 2.09857 -0.00023 0.00100 0.00000 -0.00535 2.09322 + A2 2.10157 0.00029 0.00088 0.00000 0.00643 2.10800 + A3 2.08305 -0.00006 -0.00192 0.00000 -0.00142 2.08163 + A4 2.09472 0.00001 -0.00117 0.00000 0.00782 2.10254 + A5 2.09463 -0.00006 0.00084 0.00000 -0.00571 2.08892 + A6 2.09383 0.00005 0.00033 0.00000 -0.00226 2.09157 + A7 2.11008 0.00089 0.00073 0.00000 -0.00257 2.10750 + A8 2.11059 -0.00014 0.00183 0.00000 0.00245 2.11304 + A9 2.06245 -0.00074 -0.00251 0.00000 -0.00021 2.06224 + A10 2.05242 -0.00177 -0.00022 0.00000 -0.00834 2.04408 + A11 2.11316 -0.00259 -0.00577 0.00000 0.01805 2.13121 + A12 2.11756 0.00436 0.00602 0.00000 -0.00968 2.10788 + A13 2.14391 0.00094 -0.00042 0.00000 0.01123 2.15514 + A14 2.04115 0.00108 -0.00631 0.00000 0.03833 2.07948 + A15 2.09808 -0.00200 0.00676 0.00000 -0.04956 2.04852 + A16 2.06653 0.00018 0.00012 0.00000 -0.00574 2.06079 + A17 2.09473 0.00034 -0.00055 0.00000 0.00921 2.10394 + A18 2.12167 -0.00051 0.00059 0.00000 -0.00335 2.11832 + A19 1.67667 -0.00752 -0.01592 0.00000 -0.08787 1.58880 + A20 1.92847 -0.00796 -0.06334 0.00000 -0.03980 1.88867 + A21 1.38460 0.00122 0.10511 0.00000 0.07874 1.46334 + A22 1.98526 0.00390 0.00622 0.00000 0.01155 1.99682 + A23 2.07986 -0.00135 -0.00236 0.00000 -0.01721 2.06266 + A24 2.21799 -0.00255 -0.00383 0.00000 0.00559 2.22358 + A25 2.20667 0.00065 -0.00384 0.00000 -0.01590 2.19077 + A26 1.96298 -0.00038 0.00502 0.00000 -0.00831 1.95467 + A27 2.11326 -0.00024 -0.00108 0.00000 0.01978 2.13304 + A28 2.08347 0.00018 0.00180 0.00000 -0.00018 2.08329 + A29 2.13209 -0.00178 -0.00385 0.00000 -0.00382 2.12828 + A30 2.06758 0.00159 0.00205 0.00000 0.00295 2.07053 + A31 2.12591 -0.00104 -0.00605 0.00000 -0.03345 2.09246 + A32 2.07200 0.00121 0.00574 0.00000 0.03234 2.10434 + A33 2.08513 -0.00017 0.00043 0.00000 0.00125 2.08638 + A34 2.09583 0.00029 0.00038 0.00000 0.00019 2.09601 + A35 2.09319 -0.00009 -0.00067 0.00000 -0.00122 2.09198 + A36 2.09414 -0.00020 0.00029 0.00000 0.00105 2.09519 + A37 2.09938 -0.00013 -0.00072 0.00000 -0.00400 2.09538 + A38 2.08675 0.00011 -0.00028 0.00000 0.00861 2.09536 + A39 2.09698 0.00002 0.00100 0.00000 -0.00468 2.09230 + A40 2.09885 -0.00010 -0.00047 0.00000 -0.00095 2.09790 + A41 2.08839 0.00002 0.00027 0.00000 -0.00008 2.08831 + A42 2.09594 0.00008 0.00020 0.00000 0.00102 2.09696 + A43 2.09496 0.00010 0.00046 0.00000 0.00223 2.09719 + A44 2.08945 -0.00003 -0.00010 0.00000 -0.00155 2.08791 + A45 2.09872 -0.00006 -0.00033 0.00000 -0.00065 2.09808 + A46 2.09214 0.00002 -0.00006 0.00000 0.00130 2.09344 + A47 2.09509 -0.00005 -0.00014 0.00000 -0.00011 2.09498 + A48 2.09595 0.00004 0.00021 0.00000 -0.00119 2.09476 + A49 2.09084 0.00022 0.00018 0.00000 -0.00230 2.08854 + A50 2.09645 0.00027 0.00161 0.00000 -0.00042 2.09603 + A51 2.09585 -0.00049 -0.00178 0.00000 0.00276 2.09861 + A52 2.09336 -0.00065 -0.00121 0.00000 0.00119 2.09455 + A53 2.07227 -0.00000 0.01126 0.00000 0.02097 2.09325 + A54 2.11656 0.00067 -0.00955 0.00000 -0.02121 2.09535 + A55 2.08851 0.00042 0.00148 0.00000 0.00544 2.09395 + A56 2.10188 0.00002 -0.00238 0.00000 -0.01769 2.08419 + A57 2.09278 -0.00044 0.00091 0.00000 0.01218 2.10497 + A58 2.11564 0.00018 -0.00083 0.00000 -0.00179 2.11385 + A59 2.08255 -0.00023 0.00002 0.00000 -0.00554 2.07701 + A60 2.08487 0.00006 0.00087 0.00000 0.00744 2.09232 + A61 2.06420 -0.00034 -0.00008 0.00000 -0.00295 2.06124 + A62 2.10186 0.00055 0.00257 0.00000 -0.00031 2.10155 + A63 2.11711 -0.00021 -0.00262 0.00000 0.00301 2.12012 + A64 2.11346 0.00017 0.00042 0.00000 0.00065 2.11411 + A65 2.08141 -0.00009 0.00025 0.00000 0.00014 2.08155 + A66 2.08824 -0.00008 -0.00065 0.00000 -0.00074 2.08749 + A67 1.78642 0.00261 -0.00724 0.00000 0.00694 1.79337 + A68 1.93291 -0.00027 -0.00537 0.00000 -0.00680 1.92611 + A69 1.94230 0.00006 0.00062 0.00000 0.00636 1.94866 + A70 1.93723 0.00014 0.00296 0.00000 0.00161 1.93884 + A71 1.88485 -0.00018 -0.00314 0.00000 -0.00417 1.88068 + A72 1.87473 0.00001 -0.00020 0.00000 -0.00056 1.87417 + A73 1.88945 0.00023 0.00510 0.00000 0.00332 1.89277 + A74 1.13475 -0.02442 -0.00057 0.00000 0.02520 1.15995 + A75 2.09822 0.00516 0.02357 0.00000 0.07971 2.17793 + A76 2.16228 -0.00572 -0.02524 0.00000 -0.07631 2.08597 + A77 2.02171 0.00072 0.00240 0.00000 -0.00243 2.01927 + A78 2.13036 -0.00079 -0.00259 0.00000 -0.00798 2.12238 + A79 2.07211 0.00027 0.00474 0.00000 -0.00359 2.06852 + A80 2.08071 0.00052 -0.00214 0.00000 0.00928 2.08999 + A81 2.12584 0.00059 0.00054 0.00000 0.00246 2.12830 + A82 2.08047 -0.00015 -0.00301 0.00000 -0.00622 2.07426 + A83 2.07680 -0.00043 0.00252 0.00000 0.00291 2.07970 + A84 2.12038 0.00031 0.00136 0.00000 0.01244 2.13282 + A85 2.08011 -0.00013 -0.00243 0.00000 -0.00380 2.07631 + A86 2.08251 -0.00018 0.00119 0.00000 -0.00940 2.07312 + A87 2.12555 -0.00033 -0.00215 0.00000 -0.00708 2.11847 + A88 2.07407 0.00000 0.00297 0.00000 0.00590 2.07997 + A89 2.08354 0.00033 -0.00080 0.00000 -0.00099 2.08255 + A90 2.04248 -0.00050 0.00012 0.00000 -0.00849 2.03399 + A91 2.09986 0.00517 0.02438 0.00000 -0.06619 2.03367 + A92 2.14042 -0.00466 -0.02438 0.00000 0.07208 2.21250 + A93 1.94575 0.00041 -0.00582 0.00000 -0.02483 1.92092 + A94 1.92875 0.00222 0.01132 0.00000 0.02079 1.94954 + A95 1.95041 -0.00206 -0.00620 0.00000 0.02144 1.97185 + A96 1.88217 -0.00159 -0.00928 0.00000 0.00365 1.88582 + A97 1.87686 0.00076 0.00023 0.00000 -0.02557 1.85129 + A98 1.87685 0.00022 0.00974 0.00000 0.00299 1.87984 + D1 0.00808 -0.00022 -0.00745 0.00000 -0.01067 -0.00259 + D2 3.14415 -0.00031 -0.00777 0.00000 -0.02453 3.11962 + D3 -3.13259 0.00016 -0.00002 0.00000 0.01654 -3.11605 + D4 0.00347 0.00007 -0.00034 0.00000 0.00268 0.00616 + D5 -0.01799 0.00084 0.02157 0.00000 0.08162 0.06364 + D6 -3.13559 0.00072 0.01094 0.00000 0.04024 -3.09535 + D7 -3.16049 0.00047 0.01423 0.00000 0.05482 -3.10566 + D8 0.00509 0.00035 0.00360 0.00000 0.01345 0.01854 + D9 0.00277 -0.00040 -0.00940 0.00000 -0.04676 -0.04400 + D10 3.13188 0.00003 0.00164 0.00000 -0.00337 3.12850 + D11 3.14988 -0.00031 -0.00908 0.00000 -0.03288 3.11701 + D12 -0.00419 0.00013 0.00196 0.00000 0.01051 0.00632 + D13 -0.00319 0.00036 0.01125 0.00000 0.02940 0.02621 + D14 -3.13459 0.00015 0.00142 0.00000 0.02528 -3.10931 + D15 3.15055 -0.00007 0.00051 0.00000 -0.01277 3.13777 + D16 0.01914 -0.00028 -0.00931 0.00000 -0.01689 0.00225 + D17 -0.00739 0.00029 0.00363 0.00000 0.04598 0.03859 + D18 -3.13888 -0.00079 -0.00312 0.00000 0.04554 -3.09334 + D19 -3.15920 0.00046 0.01350 0.00000 0.05021 -3.10899 + D20 -0.00751 -0.00062 0.00675 0.00000 0.04977 0.04226 + D21 3.02607 0.00023 0.03714 0.00000 0.09180 3.11787 + D22 -0.10404 -0.00001 0.03332 0.00000 0.06417 -0.03987 + D23 -0.10494 0.00004 0.02693 0.00000 0.08752 -0.01743 + D24 3.04812 -0.00019 0.02312 0.00000 0.05989 3.10801 + D25 0.01796 -0.00089 -0.01995 0.00000 -0.10178 -0.08382 + D26 3.13518 -0.00076 -0.00916 0.00000 -0.05986 3.07532 + D27 3.14914 0.00024 -0.01299 0.00000 -0.10086 3.04827 + D28 -0.01683 0.00038 -0.00220 0.00000 -0.05895 -0.07577 + D29 -2.98774 0.00026 -0.05090 0.00000 -0.07072 -3.05846 + D30 -1.57665 -0.00153 0.05072 0.00000 -0.01822 -1.59487 + D31 0.16366 -0.00081 -0.05746 0.00000 -0.07146 0.09220 + D32 1.57476 -0.00260 0.04416 0.00000 -0.01896 1.55580 + D33 -1.41717 -0.00438 -0.00809 0.00000 -0.05795 -1.47512 + D34 1.69879 -0.00329 0.02589 0.00000 0.07037 1.76916 + D35 2.95017 0.00245 0.04784 0.00000 -0.03069 2.91947 + D36 -0.21705 0.00355 0.08182 0.00000 0.09762 -0.11943 + D37 -0.11037 0.00218 -0.11546 0.00000 -0.18571 -0.29608 + D38 1.50483 -0.00413 -0.09245 0.00000 -0.24655 1.25829 + D39 2.99078 0.00242 0.06142 0.00000 0.17717 -3.11524 + D40 -0.16133 0.00145 0.06176 0.00000 0.13675 -0.02458 + D41 -0.12316 0.00123 0.02482 0.00000 0.03693 -0.08623 + D42 3.00792 0.00026 0.02516 0.00000 -0.00348 3.00443 + D43 2.32219 -0.00073 -0.05038 0.00000 -0.13398 2.18821 + D44 -0.83825 -0.00060 -0.03774 0.00000 -0.11795 -0.95620 + D45 -0.80928 0.00023 -0.05067 0.00000 -0.09486 -0.90414 + D46 2.31347 0.00036 -0.03803 0.00000 -0.07884 2.23464 + D47 2.59940 0.00076 -0.03136 0.00000 0.07609 2.67549 + D48 -0.55261 -0.00021 -0.03103 0.00000 0.03594 -0.51667 + D49 3.13714 0.00004 0.01300 0.00000 0.01242 -3.13362 + D50 -0.01145 0.00004 0.01165 0.00000 0.01607 0.00462 + D51 0.01453 -0.00011 0.00026 0.00000 -0.00377 0.01076 + D52 -3.13406 -0.00011 -0.00109 0.00000 -0.00012 -3.13418 + D53 -3.13375 0.00003 -0.01057 0.00000 -0.00742 -3.14117 + D54 -0.00561 -0.00013 -0.01024 0.00000 -0.01217 -0.01779 + D55 -0.01055 0.00015 0.00176 0.00000 0.00816 -0.00239 + D56 3.11759 -0.00001 0.00209 0.00000 0.00341 3.12100 + D57 -0.01231 0.00003 -0.00077 0.00000 -0.00024 -0.01255 + D58 3.13328 -0.00001 -0.00217 0.00000 -0.00090 3.13237 + D59 3.13628 0.00004 0.00058 0.00000 -0.00389 3.13240 + D60 -0.00132 -0.00001 -0.00082 0.00000 -0.00455 -0.00586 + D61 0.00430 -0.00011 -0.00326 0.00000 -0.00852 -0.00422 + D62 3.13517 -0.00005 0.00029 0.00000 -0.00283 3.13233 + D63 -3.12376 0.00005 -0.00358 0.00000 -0.00387 -3.12763 + D64 0.00711 0.00010 -0.00004 0.00000 0.00181 0.00892 + D65 0.00597 0.00000 -0.00072 0.00000 -0.00006 0.00591 + D66 -3.13233 0.00000 -0.00037 0.00000 0.00031 -3.13203 + D67 -3.13964 0.00005 0.00068 0.00000 0.00061 -3.13903 + D68 0.00525 0.00005 0.00103 0.00000 0.00097 0.00622 + D69 -0.00195 0.00003 0.00273 0.00000 0.00444 0.00249 + D70 3.13635 0.00003 0.00238 0.00000 0.00408 3.14043 + D71 -3.13276 -0.00002 -0.00083 0.00000 -0.00127 -3.13403 + D72 0.00554 -0.00002 -0.00118 0.00000 -0.00163 0.00391 + D73 0.00194 0.00005 0.00708 0.00000 -0.00427 -0.00232 + D74 3.09638 0.00032 0.02226 0.00000 0.03348 3.12986 + D75 3.13358 -0.00001 0.00800 0.00000 0.00708 3.14066 + D76 -0.05517 0.00027 0.02319 0.00000 0.04483 -0.01034 + D77 0.01627 0.00006 -0.00199 0.00000 -0.00141 0.01486 + D78 -3.13880 -0.00000 0.00007 0.00000 0.00370 -3.13510 + D79 -3.11537 0.00010 -0.00293 0.00000 -0.01275 -3.12812 + D80 0.01275 0.00004 -0.00087 0.00000 -0.00765 0.00510 + D81 -0.02291 -0.00005 -0.00381 0.00000 0.01465 -0.00825 + D82 -3.16869 0.00023 0.00000 0.00000 0.03183 -3.13686 + D83 -3.11612 -0.00031 -0.01972 0.00000 -0.02430 -3.14043 + D84 0.02128 -0.00003 -0.01591 0.00000 -0.00713 0.01415 + D85 2.20686 -0.00055 -0.14792 0.00000 -0.28088 1.92598 + D86 -0.98254 -0.00030 -0.13239 0.00000 -0.24249 -1.22502 + D87 0.02631 -0.00006 -0.00465 0.00000 -0.01973 0.00658 + D88 -3.13225 0.00011 -0.00027 0.00000 -0.00688 -3.13914 + D89 -3.11111 -0.00033 -0.00845 0.00000 -0.03704 3.13503 + D90 0.01351 -0.00017 -0.00406 0.00000 -0.02419 -0.01069 + D91 -0.00838 0.00016 0.00960 0.00000 0.01395 0.00558 + D92 -3.14360 0.00035 0.02092 0.00000 0.03220 -3.11140 + D93 -3.13297 0.00000 0.00522 0.00000 0.00112 -3.13185 + D94 0.01499 0.00019 0.01654 0.00000 0.01937 0.03435 + D95 -0.01304 -0.00016 -0.00624 0.00000 -0.00329 -0.01633 + D96 -3.14110 -0.00010 -0.00832 0.00000 -0.00842 3.13366 + D97 3.12213 -0.00034 -0.01761 0.00000 -0.02175 3.10038 + D98 -0.00594 -0.00028 -0.01968 0.00000 -0.02688 -0.03282 + D99 1.38073 -0.00003 -0.00525 0.00000 -0.01180 1.36893 + D100 -2.80562 -0.00040 -0.01237 0.00000 -0.01742 -2.82304 + D101 -0.70005 0.00004 -0.00341 0.00000 -0.00773 -0.70779 + D102 -1.75430 0.00016 0.00639 0.00000 0.00709 -1.74721 + D103 0.34253 -0.00020 -0.00073 0.00000 0.00147 0.34400 + D104 2.44810 0.00023 0.00823 0.00000 0.01116 2.45926 + D105 1.47727 -0.00301 0.02652 0.00000 0.14030 1.61758 + D106 -1.71380 0.00115 0.06350 0.00000 0.18618 -1.52763 + D107 3.08288 0.00348 0.02335 0.00000 -0.06874 3.01415 + D108 -0.05320 0.00261 0.01977 0.00000 -0.00130 -0.05450 + D109 -0.01307 -0.00017 -0.01075 0.00000 -0.11089 -0.12396 + D110 3.13403 -0.00103 -0.01432 0.00000 -0.04345 3.09058 + D111 -3.08605 -0.00366 -0.02303 0.00000 0.05526 -3.03079 + D112 0.04188 -0.00286 -0.01735 0.00000 0.02215 0.06403 + D113 0.00803 0.00046 0.01247 0.00000 0.09948 0.10751 + D114 -3.14722 0.00126 0.01815 0.00000 0.06636 -3.08086 + D115 0.01035 -0.00027 -0.00351 0.00000 0.01325 0.02360 + D116 -3.15162 0.00003 0.00762 0.00000 0.08065 -3.07097 + D117 3.14640 0.00060 0.00009 0.00000 -0.05504 3.09136 + D118 -0.01557 0.00090 0.01122 0.00000 0.01236 -0.00321 + D119 -0.00013 -0.00030 0.00004 0.00000 0.01070 0.01056 + D120 3.15042 -0.00021 -0.00880 0.00000 -0.07000 3.08042 + D121 -3.12810 -0.00110 -0.00560 0.00000 0.04398 -3.08412 + D122 0.02245 -0.00101 -0.01445 0.00000 -0.03672 -0.01426 + D123 -0.00181 0.00042 0.01601 0.00000 0.09852 0.09671 + D124 -3.17394 0.00065 0.05755 0.00000 0.20682 -2.96711 + D125 -3.12300 0.00012 0.00488 0.00000 0.03118 -3.09182 + D126 -0.01194 0.00035 0.04641 0.00000 0.13948 0.12754 + D127 -0.00320 -0.00014 -0.01431 0.00000 -0.10953 -0.11273 + D128 3.16969 -0.00056 -0.05614 0.00000 -0.22771 2.94198 + D129 3.12938 -0.00023 -0.00542 0.00000 -0.02868 3.10070 + D130 0.01909 -0.00066 -0.04726 0.00000 -0.14687 -0.12777 + D131 2.06351 -0.00029 -0.36817 0.00000 -0.80513 1.25838 + D132 -2.12673 -0.00054 -0.37618 0.00000 -0.80330 -2.93003 + D133 -0.03742 -0.00012 -0.36030 0.00000 -0.76991 -0.80733 + D134 -1.11039 0.00005 -0.32463 0.00000 -0.68596 -1.79635 + D135 0.98257 -0.00021 -0.33264 0.00000 -0.68414 0.29843 + D136 3.07188 0.00021 -0.31675 0.00000 -0.65074 2.42113 + Item Value Threshold Converged? + Maximum Force 0.023821 0.000450 NO + RMS Force 0.003998 0.000300 NO + Maximum Displacement 1.469609 0.001800 NO + RMS Displacement 0.211342 0.001200 NO + Predicted change in Energy=-2.487457D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.547178 -1.648636 2.441793 + 2 6 0 1.473950 -2.649893 2.729874 + 3 6 0 2.431014 -3.010617 1.796128 + 4 6 0 2.454459 -2.416353 0.529197 + 5 6 0 1.511118 -1.445680 0.273423 + 6 6 0 0.582801 -1.007120 1.217573 + 7 1 0 -0.189381 -1.345822 3.177786 + 8 1 0 1.455365 -3.135891 3.698270 + 9 1 0 3.163488 -3.778997 2.014233 + 10 1 0 -0.108363 -0.194606 0.998136 + 11 53 0 1.430646 -0.558087 -1.670482 + 12 6 0 3.467620 -2.819260 -0.536143 + 13 8 0 3.340059 -2.207268 -1.638039 + 14 8 0 4.315288 -3.669279 -0.243501 + 15 6 0 -0.056909 0.786071 -1.036807 + 16 6 0 -1.375043 0.530526 -0.999517 + 17 6 0 -2.311017 1.595451 -0.557814 + 18 6 0 -3.379321 1.970311 -1.380594 + 19 6 0 -2.137552 2.226812 0.676230 + 20 6 0 -4.249985 2.970377 -0.976687 + 21 1 0 -3.522794 1.479206 -2.335819 + 22 6 0 -3.021210 3.222936 1.079686 + 23 1 0 -1.325574 1.930243 1.327444 + 24 6 0 -4.075006 3.596449 0.255773 + 25 1 0 -5.070276 3.261098 -1.623637 + 26 1 0 -2.885106 3.702428 2.042808 + 27 1 0 -4.763134 4.372477 0.572994 + 28 6 0 -4.784470 -1.041528 -1.217654 + 29 6 0 -3.553716 -1.150731 -0.583996 + 30 6 0 -3.494920 -1.370552 0.786175 + 31 6 0 -4.663126 -1.470907 1.521013 + 32 6 0 -5.915314 -1.362393 0.906550 + 33 6 0 -5.954860 -1.156221 -0.473526 + 34 1 0 -4.831978 -0.869054 -2.287102 + 35 1 0 -2.536688 -1.449209 1.267818 + 36 1 0 -4.598773 -1.640543 2.591415 + 37 1 0 -6.913600 -1.075856 -0.976550 + 38 16 0 -2.045862 -1.022509 -1.535723 + 39 1 0 0.347885 1.772826 -0.829442 + 40 6 0 -7.176370 -1.435291 1.727364 + 41 1 0 -7.358412 -0.479857 2.232193 + 42 1 0 -8.047967 -1.655947 1.107952 + 43 1 0 -7.098330 -2.203166 2.500388 + 44 16 0 3.893735 2.870359 -1.658505 + 45 6 0 3.478379 2.305544 -0.061668 + 46 6 0 4.260554 1.404084 0.707705 + 47 6 0 2.295980 2.753784 0.543684 + 48 6 0 3.950364 1.116279 2.012784 + 49 1 0 5.164249 0.989064 0.262693 + 50 6 0 1.975733 2.436992 1.876214 + 51 1 0 1.631117 3.398873 -0.020624 + 52 6 0 2.824459 1.673627 2.659718 + 53 1 0 4.617243 0.470431 2.583676 + 54 1 0 1.077487 2.854548 2.317613 + 55 6 0 2.729885 1.460320 4.153433 + 56 1 0 3.473900 2.074628 4.667872 + 57 1 0 1.747698 1.728853 4.536764 + 58 1 0 2.930913 0.433368 4.449178 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1372760 0.0666832 0.0612407 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5022.7041032311 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5022.6506372705 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5022.6412850163 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.05D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.92D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.993044 0.117553 0.005711 0.003546 Ang= 13.52 deg. + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999924 -0.000461 0.012259 -0.001482 Ang= -1.42 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72501168. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 1636. + Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 2309 326. + Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 1636. + Iteration 1 A^-1*A deviation from orthogonality is 4.01D-14 for 3793 3735. + Error on total polarization charges = 0.06534 + SCF Done: E(RwB97XD) = -8986.05060518 A.U. after 17 cycles + NFock= 17 Conv=0.85D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.87 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.004382049 -0.000491951 0.003367620 + 2 6 0.000304612 0.001242479 0.002607521 + 3 6 -0.000996606 -0.001319735 -0.003410381 + 4 6 -0.000025921 -0.003157662 -0.000787797 + 5 6 -0.004808236 0.014692098 0.004085766 + 6 6 -0.001441609 -0.002583996 -0.005010549 + 7 1 0.000550328 -0.000415132 0.000451478 + 8 1 -0.000113538 -0.000550613 0.000382874 + 9 1 0.000355463 0.000214409 0.000005036 + 10 1 0.002626418 -0.006597731 0.003845285 + 11 53 0.005863911 -0.003766698 0.006281002 + 12 6 0.003576540 -0.001893662 0.004709599 + 13 8 -0.002362174 -0.000984993 -0.002441085 + 14 8 -0.001859020 0.002001002 -0.002224803 + 15 6 -0.007560629 0.004666189 -0.008853033 + 16 6 0.005206839 0.002953094 -0.004597583 + 17 6 -0.001667793 0.001199247 0.000698821 + 18 6 0.001946059 -0.000082361 0.001637581 + 19 6 -0.001953032 -0.000855865 -0.001974245 + 20 6 -0.000049661 0.001128666 0.000287668 + 21 1 -0.000003327 -0.000000237 -0.000471557 + 22 6 0.000699947 -0.000489962 -0.000026061 + 23 1 0.001563146 -0.001563038 0.000206272 + 24 6 -0.000837753 0.000485596 -0.000373915 + 25 1 -0.000017385 0.000100863 0.000060614 + 26 1 0.000054514 0.000001150 -0.000054280 + 27 1 -0.000055884 -0.000050055 -0.000070328 + 28 6 -0.002457514 -0.001369457 -0.000211120 + 29 6 0.001760667 0.001652112 -0.003336484 + 30 6 -0.001570565 0.000756791 -0.000838861 + 31 6 -0.001775564 0.001014308 0.002055755 + 32 6 0.000268992 0.000364629 0.000326465 + 33 6 -0.000309029 -0.000104122 0.000369479 + 34 1 -0.000444406 0.000447481 0.000246654 + 35 1 0.005557547 -0.002222909 0.003337812 + 36 1 -0.000684784 0.000421719 0.000151815 + 37 1 0.000227982 0.000140269 0.000076915 + 38 16 -0.000596510 -0.002087330 -0.000517977 + 39 1 -0.003463377 -0.001679249 0.001585114 + 40 6 0.000760639 -0.000092470 -0.000966498 + 41 1 0.000031772 -0.000490618 -0.000253163 + 42 1 0.000107414 -0.000087402 -0.000546115 + 43 1 0.000162089 -0.000182694 0.000248479 + 44 16 0.004249394 -0.003961922 -0.009835533 + 45 6 -0.006249760 0.000143570 0.009240087 + 46 6 0.002349010 0.003472337 -0.017589376 + 47 6 0.000549947 -0.001178800 0.013303901 + 48 6 -0.002404211 0.004001144 0.010948321 + 49 1 -0.001787040 0.000636553 0.001088069 + 50 6 0.001391890 0.005573941 -0.004054567 + 51 1 -0.000002819 0.000944456 0.000621349 + 52 6 0.014518778 -0.019186164 -0.000603742 + 53 1 -0.001131099 0.000873954 -0.000735868 + 54 1 -0.001781226 0.001803761 0.000311817 + 55 6 -0.007127128 0.006554211 -0.003855315 + 56 1 0.000468589 0.002288739 0.000109787 + 57 1 -0.002235253 0.002887758 0.002126189 + 58 1 -0.001761682 -0.005215699 -0.001134908 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.019186164 RMS 0.003890786 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.029078894 RMS 0.004144423 + Search for a local minimum. + Step number 35 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 35 32 + ITU= 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 + ITU= 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.88513. + Iteration 1 RMS(Cart)= 0.23340745 RMS(Int)= 0.01050457 + Iteration 2 RMS(Cart)= 0.03400865 RMS(Int)= 0.00041142 + Iteration 3 RMS(Cart)= 0.00063255 RMS(Int)= 0.00005421 + Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00005421 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63508 -0.00089 -0.00746 0.00000 -0.00747 2.62761 + R2 2.61270 0.00610 0.01317 0.00000 0.01318 2.62588 + R3 2.04920 -0.00015 -0.00055 0.00000 -0.00055 2.04865 + R4 2.61710 -0.00042 0.00480 0.00000 0.00479 2.62189 + R5 2.04783 0.00051 0.00080 0.00000 0.00080 2.04864 + R6 2.64482 -0.00234 -0.00937 0.00000 -0.00938 2.63544 + R7 2.04797 -0.00001 -0.00003 0.00000 -0.00003 2.04794 + R8 2.60311 0.00392 0.01760 0.00000 0.01761 2.62072 + R9 2.88069 0.00020 -0.00545 0.00000 -0.00545 2.87523 + R10 2.63583 -0.00376 -0.01791 0.00000 -0.01790 2.61793 + R11 4.04113 0.00529 -0.00525 0.00000 -0.00525 4.03588 + R12 2.05801 -0.00779 -0.01221 0.00000 -0.01221 2.04581 + R13 3.97343 0.00236 0.01780 0.00000 0.01780 3.99123 + R14 7.97751 -0.00096 0.13074 0.00000 0.13074 8.10824 + R15 2.39405 0.00227 0.00744 0.00000 0.00744 2.40149 + R16 2.33495 -0.00316 -0.00704 0.00000 -0.00704 2.32791 + R17 2.53827 -0.00666 -0.00892 0.00000 -0.00892 2.52935 + R18 2.05324 -0.00359 -0.00543 0.00000 -0.00543 2.04781 + R19 2.80623 -0.00001 0.00068 0.00000 0.00068 2.80692 + R20 3.35363 0.00069 0.01091 0.00000 0.01091 3.36453 + R21 2.64478 -0.00134 -0.00505 0.00000 -0.00505 2.63974 + R22 2.63992 -0.00279 -0.00178 0.00000 -0.00178 2.63814 + R23 2.61939 0.00125 0.00344 0.00000 0.00344 2.62283 + R24 2.04774 0.00034 0.00147 0.00000 0.00147 2.04921 + R25 2.62929 -0.00014 -0.00171 0.00000 -0.00171 2.62759 + R26 2.04522 0.00192 0.00445 0.00000 0.00445 2.04967 + R27 2.63313 -0.00039 -0.00124 0.00000 -0.00124 2.63189 + R28 2.04923 0.00002 0.00002 0.00000 0.00002 2.04925 + R29 2.62450 0.00067 0.00260 0.00000 0.00260 2.62710 + R30 2.04932 -0.00001 -0.00001 0.00000 -0.00001 2.04931 + R31 2.04961 -0.00004 -0.00012 0.00000 -0.00012 2.04948 + R32 2.62407 0.00197 0.00423 0.00000 0.00423 2.62830 + R33 2.62984 -0.00084 -0.00162 0.00000 -0.00162 2.62822 + R34 2.04904 -0.00013 -0.00003 0.00000 -0.00003 2.04902 + R35 2.62471 0.00486 0.00889 0.00000 0.00889 2.63361 + R36 3.37825 -0.00064 -0.00136 0.00000 -0.00136 3.37689 + R37 2.61491 0.00291 0.00630 0.00000 0.00630 2.62120 + R38 2.03212 0.00668 0.01537 0.00000 0.01537 2.04748 + R39 2.64380 -0.00062 -0.00191 0.00000 -0.00191 2.64189 + R40 2.05162 -0.00002 -0.00003 0.00000 -0.00003 2.05158 + R41 2.63797 -0.00085 -0.00212 0.00000 -0.00212 2.63585 + R42 2.84673 -0.00200 -0.00467 0.00000 -0.00467 2.84206 + R43 2.05161 -0.00019 -0.00048 0.00000 -0.00048 2.05113 + R44 2.07082 -0.00053 -0.00111 0.00000 -0.00111 2.06971 + R45 2.06321 0.00011 0.00018 0.00000 0.00018 2.06340 + R46 2.06429 0.00031 0.00073 0.00000 0.00073 2.06502 + R47 3.29562 0.00994 0.04037 0.00000 0.04037 3.33600 + R48 2.68339 -0.00503 -0.02462 0.00000 -0.02460 2.65878 + R49 2.64928 0.00288 0.01150 0.00000 0.01151 2.66080 + R50 2.59263 0.01074 0.03563 0.00000 0.03563 2.62826 + R51 2.05880 -0.00197 -0.00630 0.00000 -0.00630 2.05249 + R52 2.65811 -0.00763 -0.02984 0.00000 -0.02984 2.62827 + R53 2.04983 0.00031 0.00218 0.00000 0.00218 2.05201 + R54 2.67035 -0.00564 -0.03310 0.00000 -0.03312 2.63724 + R55 2.05951 -0.00157 -0.00459 0.00000 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0.00315 -3.13938 + D76 -0.01034 -0.00040 -0.01239 0.00000 -0.01239 -0.02274 + D77 0.01486 -0.00011 -0.00110 0.00000 -0.00110 0.01376 + D78 -3.13510 -0.00017 -0.00319 0.00000 -0.00319 -3.13829 + D79 -3.12812 0.00012 0.00784 0.00000 0.00784 -3.12028 + D80 0.00510 0.00006 0.00574 0.00000 0.00574 0.01085 + D81 -0.00825 -0.00039 -0.01746 0.00000 -0.01746 -0.02572 + D82 -3.13686 -0.00048 -0.02817 0.00000 -0.02816 3.11816 + D83 -3.14043 0.00010 -0.00170 0.00000 -0.00171 3.14105 + D84 0.01415 0.00001 -0.01241 0.00000 -0.01241 0.00174 + D85 1.92598 0.00167 0.07453 0.00000 0.07453 2.00051 + D86 -1.22502 0.00117 0.05882 0.00000 0.05883 -1.16620 + D87 0.00658 0.00027 0.01199 0.00000 0.01199 0.01857 + D88 -3.13914 0.00011 0.00578 0.00000 0.00578 -3.13336 + D89 3.13503 0.00039 0.02285 0.00000 0.02285 -3.12530 + D90 -0.01069 0.00023 0.01663 0.00000 0.01664 0.00595 + D91 0.00558 -0.00008 -0.00105 0.00000 -0.00105 0.00453 + D92 -3.11140 -0.00021 -0.00387 0.00000 -0.00387 -3.11527 + D93 -3.13185 0.00008 0.00515 0.00000 0.00515 -3.12670 + D94 0.03435 -0.00006 0.00233 0.00000 0.00233 0.03669 + D95 -0.01633 -0.00002 -0.00444 0.00000 -0.00443 -0.02076 + D96 3.13366 0.00004 -0.00234 0.00000 -0.00234 3.13133 + D97 3.10038 0.00014 -0.00147 0.00000 -0.00146 3.09891 + D98 -0.03282 0.00020 0.00063 0.00000 0.00063 -0.03218 + D99 1.36893 0.00018 0.00427 0.00000 0.00427 1.37319 + D100 -2.82304 0.00003 0.00086 0.00000 0.00086 -2.82218 + D101 -0.70779 0.00007 0.00282 0.00000 0.00283 -0.70496 + D102 -1.74721 -0.00001 0.00124 0.00000 0.00124 -1.74597 + D103 0.34400 -0.00016 -0.00216 0.00000 -0.00216 0.34184 + D104 2.45926 -0.00012 -0.00020 0.00000 -0.00020 2.45906 + D105 1.61758 -0.00483 -0.09297 0.00000 -0.09297 1.52461 + D106 -1.52763 -0.00256 -0.09006 0.00000 -0.09006 -1.61769 + D107 3.01415 0.00512 0.08832 0.00000 0.08828 3.10243 + D108 -0.05450 0.00205 0.02443 0.00000 0.02449 -0.03001 + D109 -0.12396 0.00291 0.08550 0.00000 0.08546 -0.03849 + D110 3.09058 -0.00017 0.02160 0.00000 0.02167 3.11225 + D111 -3.03079 -0.00426 -0.07602 0.00000 -0.07603 -3.10682 + D112 0.06403 -0.00263 -0.04003 0.00000 -0.04000 0.02403 + D113 0.10751 -0.00221 -0.07337 0.00000 -0.07340 0.03411 + D114 -3.08086 -0.00058 -0.03738 0.00000 -0.03737 -3.11822 + D115 0.02360 -0.00031 -0.01586 0.00000 -0.01580 0.00780 + D116 -3.07097 -0.00248 -0.06241 0.00000 -0.06233 -3.13330 + D117 3.09136 0.00282 0.04882 0.00000 0.04887 3.14023 + D118 -0.00321 0.00065 0.00226 0.00000 0.00234 -0.00087 + D119 0.01056 -0.00083 -0.00942 0.00000 -0.00938 0.00118 + D120 3.08042 0.00212 0.05160 0.00000 0.05169 3.13211 + D121 -3.08412 -0.00251 -0.04552 0.00000 -0.04553 -3.12965 + D122 -0.01426 0.00045 0.01549 0.00000 0.01554 0.00128 + D123 0.09671 -0.00275 -0.06836 0.00000 -0.06842 0.02829 + D124 -2.96711 -0.00286 -0.11534 0.00000 -0.11500 -3.08211 + D125 -3.09182 -0.00057 -0.02186 0.00000 -0.02198 -3.11380 + D126 0.12754 -0.00069 -0.06884 0.00000 -0.06855 0.05898 + D127 -0.11273 0.00315 0.08011 0.00000 0.08006 -0.03267 + D128 2.94198 0.00486 0.13548 0.00000 0.13578 3.07775 + D129 3.10070 0.00025 0.01901 0.00000 0.01891 3.11961 + D130 -0.12777 0.00197 0.07438 0.00000 0.07462 -0.05315 + D131 1.25838 0.00086 0.27933 0.00000 0.27936 1.53774 + D132 -2.93003 0.00073 0.26829 0.00000 0.26832 -2.66171 + D133 -0.80733 -0.00000 0.25743 0.00000 0.25744 -0.54989 + D134 -1.79635 -0.00026 0.22510 0.00000 0.22508 -1.57127 + D135 0.29843 -0.00040 0.21406 0.00000 0.21404 0.51247 + D136 2.42113 -0.00113 0.20320 0.00000 0.20316 2.62429 + Item Value Threshold Converged? + Maximum Force 0.029079 0.000450 NO + RMS Force 0.004144 0.000300 NO + Maximum Displacement 1.099933 0.001800 NO + RMS Displacement 0.251456 0.001200 NO + Predicted change in Energy=-7.941024D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.617840 -2.017248 2.163077 + 2 6 0 1.607589 -2.990731 2.241384 + 3 6 0 2.522011 -3.134803 1.207904 + 4 6 0 2.456461 -2.324723 0.074581 + 5 6 0 1.456795 -1.364535 0.030004 + 6 6 0 0.540766 -1.184292 1.053525 + 7 1 0 -0.094744 -1.890625 2.970206 + 8 1 0 1.669487 -3.632687 3.112771 + 9 1 0 3.305010 -3.882622 1.254156 + 10 1 0 -0.217750 -0.413298 1.006257 + 11 53 0 1.373537 -0.142872 -1.719795 + 12 6 0 3.451597 -2.495254 -1.063668 + 13 8 0 3.235183 -1.741113 -2.063372 + 14 8 0 4.357614 -3.321220 -0.943516 + 15 6 0 -0.174672 1.090458 -0.983065 + 16 6 0 -1.483674 0.812299 -1.008743 + 17 6 0 -2.444147 1.755144 -0.380398 + 18 6 0 -3.560014 2.222897 -1.078497 + 19 6 0 -2.227289 2.178143 0.932224 + 20 6 0 -4.435373 3.114902 -0.474796 + 21 1 0 -3.737447 1.893716 -2.096371 + 22 6 0 -3.111010 3.065501 1.536387 + 23 1 0 -1.372201 1.800579 1.482420 + 24 6 0 -4.214922 3.535838 0.834374 + 25 1 0 -5.293809 3.481418 -1.026808 + 26 1 0 -2.937864 3.383989 2.558448 + 27 1 0 -4.905399 4.226546 1.305956 + 28 6 0 -4.812651 -0.962844 -1.318038 + 29 6 0 -3.533734 -1.037014 -0.776476 + 30 6 0 -3.362707 -1.438761 0.547002 + 31 6 0 -4.471433 -1.733208 1.326759 + 32 6 0 -5.765223 -1.655957 0.802713 + 33 6 0 -5.915449 -1.278994 -0.531785 + 34 1 0 -4.952250 -0.652961 -2.347686 + 35 1 0 -2.367199 -1.519086 0.967057 + 36 1 0 -4.328950 -2.037939 2.358979 + 37 1 0 -6.909456 -1.221219 -0.963909 + 38 16 0 -2.118368 -0.652386 -1.797292 + 39 1 0 0.190988 2.029847 -0.585385 + 40 6 0 -6.960431 -1.945224 1.668554 + 41 1 0 -7.188106 -1.082547 2.303775 + 42 1 0 -7.845921 -2.158103 1.066190 + 43 1 0 -6.774076 -2.796420 2.327998 + 44 16 0 4.028422 3.147889 -0.990026 + 45 6 0 3.585780 2.219334 0.444635 + 46 6 0 4.298925 1.076566 0.850917 + 47 6 0 2.491959 2.583688 1.252941 + 48 6 0 3.969593 0.379090 2.008256 + 49 1 0 5.135121 0.735185 0.247660 + 50 6 0 2.164542 1.878914 2.406400 + 51 1 0 1.894260 3.445465 0.971473 + 52 6 0 2.906970 0.772011 2.823148 + 53 1 0 4.557075 -0.493826 2.282772 + 54 1 0 1.315343 2.205334 3.001992 + 55 6 0 2.599930 0.060168 4.115035 + 56 1 0 3.167231 0.495197 4.946266 + 57 1 0 1.540027 0.137120 4.370871 + 58 1 0 2.861771 -0.998429 4.060111 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1406036 0.0663406 0.0617562 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5036.5947892314 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5036.5394853281 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5036.5300308317 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.05D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 8.79D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999900 0.014090 0.000507 0.000588 Ang= 1.62 deg. + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.994605 -0.103560 -0.005188 -0.002931 Ang= -11.91 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 73003467. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 785. + Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 806 785. + Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 4920. + Iteration 1 A^-1*A deviation from orthogonality is 2.85D-07 for 1155 1094. + Iteration 2 A*A^-1 deviation from unit magnitude is 2.00D-15 for 374. + Iteration 2 A*A^-1 deviation from orthogonality is 3.51D-15 for 3282 887. + Iteration 2 A^-1*A deviation from unit magnitude is 1.44D-15 for 211. + Iteration 2 A^-1*A deviation from orthogonality is 2.44D-15 for 4922 74. + Error on total polarization charges = 0.06503 + SCF Done: E(RwB97XD) = -8986.06098845 A.U. after 15 cycles + NFock= 15 Conv=0.21D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.93 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000228620 -0.000001175 0.000296005 + 2 6 0.000067224 0.000048060 0.000144426 + 3 6 -0.000125259 -0.000067399 -0.000119744 + 4 6 0.000010136 -0.000344348 -0.000175688 + 5 6 -0.000685738 0.001294791 0.000490905 + 6 6 -0.000075876 0.000084725 -0.000457632 + 7 1 0.000034935 -0.000032953 0.000019022 + 8 1 -0.000034101 -0.000032717 0.000035430 + 9 1 -0.000004809 0.000009437 0.000056763 + 10 1 0.000355508 -0.000425712 0.000201843 + 11 53 0.000614723 -0.000799000 0.000325850 + 12 6 0.000307348 -0.000044358 -0.000065802 + 13 8 -0.000198875 0.000330742 -0.000086487 + 14 8 -0.000179817 0.000099148 0.000016980 + 15 6 0.000267755 0.000489183 -0.000173511 + 16 6 0.000249695 -0.000263840 -0.000017617 + 17 6 0.000123463 0.000168659 0.000152369 + 18 6 0.000083195 -0.000125336 0.000114307 + 19 6 -0.000094133 -0.000125360 -0.000135164 + 20 6 -0.000000720 0.000068160 0.000017537 + 21 1 0.000013612 -0.000017827 -0.000055457 + 22 6 0.000038439 -0.000021029 -0.000012633 + 23 1 0.000080925 -0.000043483 -0.000037212 + 24 6 -0.000080562 0.000015930 -0.000001156 + 25 1 -0.000010330 -0.000015350 0.000003723 + 26 1 -0.000006000 -0.000011579 -0.000003587 + 27 1 0.000000565 -0.000014734 -0.000015183 + 28 6 -0.000161839 -0.000244653 -0.000049666 + 29 6 -0.000106030 0.000338047 -0.000421693 + 30 6 -0.000019685 0.000118840 0.000019492 + 31 6 -0.000138813 -0.000073964 0.000172731 + 32 6 0.000035082 0.000337597 -0.000086215 + 33 6 -0.000066062 -0.000153990 0.000091240 + 34 1 0.000023630 0.000069398 0.000003363 + 35 1 0.000508489 0.000092997 0.000127730 + 36 1 -0.000016765 0.000103021 0.000001877 + 37 1 0.000048359 0.000121658 -0.000015542 + 38 16 -0.000116776 -0.000268359 -0.000124858 + 39 1 -0.000003542 -0.000159995 0.000063106 + 40 6 0.000110692 0.000011166 -0.000075905 + 41 1 -0.000002692 -0.000103378 -0.000004606 + 42 1 -0.000032323 -0.000106743 -0.000007190 + 43 1 -0.000013005 -0.000057117 0.000030878 + 44 16 0.000252435 -0.000076520 -0.000631659 + 45 6 -0.001124493 0.000595758 0.000269237 + 46 6 -0.000059938 -0.000232382 -0.000319016 + 47 6 -0.000100596 -0.000576305 0.000244135 + 48 6 0.000114413 -0.000212585 0.000422155 + 49 1 -0.000138609 0.000091728 0.000036752 + 50 6 0.000322325 -0.000170924 0.000229143 + 51 1 -0.000079780 -0.000003713 0.000010111 + 52 6 0.000168114 0.000410900 -0.000005533 + 53 1 0.000017687 0.000055305 0.000007481 + 54 1 -0.000040653 0.000085334 0.000022625 + 55 6 -0.000066799 0.000433212 -0.000593264 + 56 1 -0.000034665 0.000020757 -0.000072544 + 57 1 -0.000336574 -0.000144349 0.000012869 + 58 1 0.000078491 -0.000523376 0.000124481 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001294791 RMS 0.000249976 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005472769 RMS 0.000448277 + Search for a local minimum. + Step number 36 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 32 36 + ITU= 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 + ITU= 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00003 0.00106 0.00264 0.00370 0.00502 + Eigenvalues --- 0.00830 0.00932 0.01095 0.01439 0.01501 + Eigenvalues --- 0.01616 0.01640 0.01684 0.01736 0.01770 + Eigenvalues --- 0.01783 0.01793 0.01798 0.01811 0.01840 + Eigenvalues --- 0.01890 0.02078 0.02090 0.02105 0.02217 + Eigenvalues --- 0.02251 0.02274 0.02367 0.02384 0.02423 + Eigenvalues --- 0.02448 0.02478 0.02510 0.02559 0.02587 + Eigenvalues --- 0.02599 0.02655 0.02675 0.02726 0.02775 + Eigenvalues --- 0.02859 0.02899 0.02908 0.02928 0.02959 + Eigenvalues --- 0.03055 0.03337 0.04744 0.05553 0.05591 + Eigenvalues --- 0.05722 0.05766 0.05801 0.06628 0.08217 + Eigenvalues --- 0.09748 0.10049 0.10329 0.10744 0.11053 + Eigenvalues --- 0.11186 0.11286 0.11358 0.11372 0.11508 + Eigenvalues --- 0.11770 0.11781 0.11894 0.11999 0.12053 + Eigenvalues --- 0.12103 0.12182 0.12205 0.12319 0.12548 + Eigenvalues --- 0.12588 0.12658 0.12920 0.13988 0.14241 + Eigenvalues --- 0.14345 0.14525 0.14696 0.15342 0.16344 + Eigenvalues --- 0.17053 0.17150 0.17405 0.17722 0.18159 + Eigenvalues --- 0.18501 0.18862 0.19122 0.19286 0.19330 + Eigenvalues --- 0.19417 0.19521 0.19533 0.19681 0.19776 + Eigenvalues --- 0.20320 0.20684 0.21128 0.21778 0.23490 + Eigenvalues --- 0.24546 0.25770 0.26250 0.26802 0.27289 + Eigenvalues --- 0.28706 0.28817 0.29433 0.32376 0.32489 + Eigenvalues --- 0.32811 0.33521 0.33676 0.33988 0.34176 + Eigenvalues --- 0.34610 0.34646 0.35207 0.35450 0.35717 + Eigenvalues --- 0.35767 0.35815 0.35966 0.36019 0.36031 + Eigenvalues --- 0.36062 0.36118 0.36130 0.36157 0.36253 + Eigenvalues --- 0.36274 0.36323 0.36349 0.36564 0.36635 + Eigenvalues --- 0.37287 0.37985 0.39731 0.41295 0.41650 + Eigenvalues --- 0.42021 0.42263 0.42384 0.42662 0.42973 + Eigenvalues --- 0.46351 0.46906 0.47073 0.47572 0.47782 + Eigenvalues --- 0.47834 0.47953 0.48043 0.50485 0.50852 + Eigenvalues --- 0.51437 0.51718 0.53290 0.59118 0.65569 + Eigenvalues --- 0.76209 0.82712 2.38690 + RFO step: Lambda=-6.66212646D-04 EMin= 2.72914703D-05 + Quartic linear search produced a step of -0.08847. + Iteration 1 RMS(Cart)= 0.13971897 RMS(Int)= 0.00287940 + Iteration 2 RMS(Cart)= 0.00986735 RMS(Int)= 0.00013204 + Iteration 3 RMS(Cart)= 0.00003449 RMS(Int)= 0.00013134 + Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013134 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62761 0.00010 -0.00009 0.00083 0.00074 2.62835 + R2 2.62588 0.00049 0.00015 -0.00078 -0.00062 2.62525 + R3 2.04865 -0.00002 -0.00001 -0.00014 -0.00015 2.04850 + R4 2.62189 0.00006 0.00006 -0.00060 -0.00055 2.62134 + R5 2.04864 0.00003 0.00001 -0.00000 0.00001 2.04864 + R6 2.63544 -0.00007 -0.00011 0.00110 0.00099 2.63643 + R7 2.04794 0.00000 -0.00000 0.00004 0.00004 2.04798 + R8 2.62072 -0.00023 0.00020 -0.00056 -0.00035 2.62036 + R9 2.87523 -0.00013 -0.00006 -0.00021 -0.00027 2.87496 + R10 2.61793 -0.00036 -0.00021 -0.00045 -0.00065 2.61728 + R11 4.03588 0.00001 -0.00006 -0.00065 -0.00071 4.03516 + R12 2.04581 -0.00058 -0.00014 -0.00087 -0.00101 2.04480 + R13 3.99123 -0.00027 0.00020 -0.00914 -0.00893 3.98230 + R14 8.10824 -0.00091 0.00150 0.05090 0.05241 8.16065 + R15 2.40149 0.00024 0.00009 0.00112 0.00120 2.40269 + R16 2.32791 -0.00018 -0.00008 -0.00114 -0.00123 2.32669 + R17 2.52935 -0.00052 -0.00010 0.00061 0.00050 2.52986 + R18 2.04781 -0.00013 -0.00006 -0.00017 -0.00023 2.04758 + R19 2.80692 -0.00011 0.00001 0.00025 0.00026 2.80717 + R20 3.36453 -0.00016 0.00013 -0.00366 -0.00354 3.36100 + R21 2.63974 -0.00013 -0.00006 -0.00001 -0.00007 2.63966 + R22 2.63814 -0.00023 -0.00002 0.00015 0.00013 2.63827 + R23 2.62283 0.00007 0.00004 -0.00002 0.00002 2.62285 + R24 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0.01501 + D78 -3.13829 0.00000 -0.00004 -0.00154 -0.00158 -3.13987 + D79 -3.12028 -0.00000 0.00009 0.00323 0.00333 -3.11695 + D80 0.01085 -0.00002 0.00007 0.00042 0.00050 0.01134 + D81 -0.02572 0.00008 -0.00020 0.00266 0.00245 -0.02326 + D82 3.11816 0.00012 -0.00032 0.00364 0.00331 3.12147 + D83 3.14105 0.00010 -0.00002 0.01040 0.01042 -3.13172 + D84 0.00174 0.00014 -0.00014 0.01139 0.01128 0.01302 + D85 2.00051 0.00068 0.00086 0.12337 0.12423 2.12473 + D86 -1.16620 0.00066 0.00068 0.11577 0.11645 -1.04975 + D87 0.01857 -0.00001 0.00014 0.00190 0.00204 0.02062 + D88 -3.13336 -0.00001 0.00007 0.00187 0.00194 -3.13142 + D89 -3.12530 -0.00004 0.00026 0.00092 0.00119 -3.12411 + D90 0.00595 -0.00005 0.00019 0.00089 0.00108 0.00703 + D91 0.00453 -0.00007 -0.00001 -0.00478 -0.00479 -0.00027 + D92 -3.11527 -0.00015 -0.00004 -0.01428 -0.01433 -3.12960 + D93 -3.12670 -0.00007 0.00006 -0.00475 -0.00469 -3.13139 + D94 0.03669 -0.00015 0.00003 -0.01425 -0.01422 0.02247 + D95 -0.02076 0.00006 -0.00005 0.00318 0.00313 -0.01763 + D96 3.13133 0.00007 -0.00003 0.00600 0.00598 3.13730 + D97 3.09891 0.00014 -0.00002 0.01272 0.01270 3.11162 + D98 -0.03218 0.00015 0.00001 0.01554 0.01555 -0.01663 + D99 1.37319 0.00004 0.00005 0.04008 0.04013 1.41332 + D100 -2.82218 0.00011 0.00001 0.04347 0.04348 -2.77870 + D101 -0.70496 0.00002 0.00003 0.03806 0.03809 -0.66687 + D102 -1.74597 -0.00005 0.00001 0.03032 0.03033 -1.71564 + D103 0.34184 0.00002 -0.00002 0.03371 0.03368 0.37552 + D104 2.45906 -0.00007 -0.00000 0.02829 0.02829 2.48736 + D105 1.52461 0.00017 -0.00107 -0.00078 -0.00184 1.52277 + D106 -1.61769 0.00059 -0.00103 -0.01150 -0.01254 -1.63022 + D107 3.10243 0.00037 0.00102 -0.00908 -0.00803 3.09440 + D108 -0.03001 0.00027 0.00027 -0.00781 -0.00750 -0.03751 + D109 -0.03849 -0.00003 0.00098 0.00106 0.00204 -0.03646 + D110 3.11225 -0.00013 0.00024 0.00234 0.00257 3.11482 + D111 -3.10682 -0.00041 -0.00087 0.00788 0.00704 -3.09978 + D112 0.02403 -0.00026 -0.00046 0.00768 0.00725 0.03128 + D113 0.03411 -0.00002 -0.00084 -0.00220 -0.00305 0.03106 + D114 -3.11822 0.00014 -0.00043 -0.00240 -0.00283 -3.12106 + D115 0.00780 0.00014 -0.00019 0.00265 0.00248 0.01028 + D116 -3.13330 -0.00007 -0.00072 -0.00123 -0.00194 -3.13524 + D117 3.14023 0.00024 0.00056 0.00137 0.00194 -3.14102 + D118 -0.00087 0.00002 0.00002 -0.00251 -0.00248 -0.00335 + D119 0.00118 -0.00004 -0.00011 -0.00038 -0.00047 0.00071 + D120 3.13211 0.00012 0.00058 0.00313 0.00373 3.13584 + D121 -3.12965 -0.00020 -0.00052 -0.00018 -0.00069 -3.13035 + D122 0.00128 -0.00003 0.00017 0.00332 0.00351 0.00479 + D123 0.02829 -0.00019 -0.00078 -0.00507 -0.00586 0.02244 + D124 -3.08211 -0.00037 -0.00135 -0.01989 -0.02119 -3.10330 + D125 -3.11380 0.00003 -0.00024 -0.00118 -0.00143 -3.11522 + D126 0.05898 -0.00015 -0.00082 -0.01599 -0.01676 0.04222 + D127 -0.03267 0.00014 0.00092 0.00394 0.00486 -0.02781 + D128 3.07775 0.00031 0.00153 0.01849 0.02007 3.09783 + D129 3.11961 -0.00003 0.00023 0.00043 0.00064 3.12025 + D130 -0.05315 0.00015 0.00083 0.01498 0.01586 -0.03729 + D131 1.53774 0.00016 0.00320 0.03368 0.03688 1.57462 + D132 -2.66171 0.00031 0.00308 0.03628 0.03936 -2.62234 + D133 -0.54989 0.00019 0.00295 0.03342 0.03637 -0.51352 + D134 -1.57127 -0.00003 0.00259 0.01833 0.02092 -1.55035 + D135 0.51247 0.00012 0.00246 0.02094 0.02340 0.53587 + D136 2.62429 0.00000 0.00234 0.01807 0.02041 2.64470 + Item Value Threshold Converged? + Maximum Force 0.005473 0.000450 NO + RMS Force 0.000448 0.000300 NO + Maximum Displacement 0.621715 0.001800 NO + RMS Displacement 0.146683 0.001200 NO + Predicted change in Energy=-3.858277D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.652074 -2.009860 2.266813 + 2 6 0 1.676510 -2.938214 2.419093 + 3 6 0 2.622508 -3.099285 1.417423 + 4 6 0 2.556575 -2.350011 0.242411 + 5 6 0 1.523928 -1.431841 0.126818 + 6 6 0 0.571438 -1.239300 1.113697 + 7 1 0 -0.086271 -1.872006 3.048440 + 8 1 0 1.739289 -3.532655 3.323506 + 9 1 0 3.430640 -3.813642 1.522881 + 10 1 0 -0.214492 -0.503304 1.006533 + 11 53 0 1.432964 -0.319811 -1.693811 + 12 6 0 3.583845 -2.536982 -0.864075 + 13 8 0 3.348653 -1.858452 -1.913299 + 14 8 0 4.527223 -3.305410 -0.675711 + 15 6 0 -0.095575 0.968143 -1.026261 + 16 6 0 -1.410155 0.715463 -1.042522 + 17 6 0 -2.349968 1.702109 -0.450941 + 18 6 0 -3.479603 2.134022 -1.149916 + 19 6 0 -2.101919 2.199416 0.829794 + 20 6 0 -4.338183 3.063293 -0.579205 + 21 1 0 -3.680995 1.747608 -2.142865 + 22 6 0 -2.967883 3.125087 1.400650 + 23 1 0 -1.236483 1.850040 1.382359 + 24 6 0 -4.086494 3.558396 0.697896 + 25 1 0 -5.208213 3.400321 -1.131816 + 26 1 0 -2.770518 3.501467 2.398304 + 27 1 0 -4.763979 4.278009 1.144386 + 28 6 0 -4.760010 -1.140601 -1.355599 + 29 6 0 -3.505968 -1.076184 -0.757961 + 30 6 0 -3.377452 -1.293465 0.612694 + 31 6 0 -4.506170 -1.545651 1.378245 + 32 6 0 -5.775799 -1.611019 0.796660 + 33 6 0 -5.881626 -1.415145 -0.580097 + 34 1 0 -4.866281 -0.968785 -2.421026 + 35 1 0 -2.400952 -1.263116 1.081274 + 36 1 0 -4.398118 -1.704356 2.446774 + 37 1 0 -6.856071 -1.465026 -1.055587 + 38 16 0 -2.072117 -0.763644 -1.775551 + 39 1 0 0.291050 1.915483 -0.669730 + 40 6 0 -6.992133 -1.870099 1.642379 + 41 1 0 -7.325339 -0.947838 2.129024 + 42 1 0 -7.821070 -2.248749 1.040267 + 43 1 0 -6.776516 -2.596467 2.430144 + 44 16 0 3.750878 3.283628 -1.154057 + 45 6 0 3.329630 2.400086 0.315861 + 46 6 0 4.130956 1.353162 0.813689 + 47 6 0 2.181748 2.706327 1.068946 + 48 6 0 3.828104 0.695762 1.999403 + 49 1 0 5.015981 1.058948 0.256970 + 50 6 0 1.880119 2.039327 2.253625 + 51 1 0 1.517749 3.491945 0.720669 + 52 6 0 2.702881 1.031583 2.756083 + 53 1 0 4.482745 -0.101893 2.342822 + 54 1 0 0.983092 2.317207 2.801820 + 55 6 0 2.409571 0.346438 4.064935 + 56 1 0 2.874893 0.881733 4.900610 + 57 1 0 1.335027 0.306421 4.260871 + 58 1 0 2.794886 -0.675955 4.077944 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1386249 0.0680108 0.0624087 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5050.9550741041 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5050.8989812353 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5050.8896777680 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.04D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 7.19D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999506 0.029809 0.006315 -0.007720 Ang= 3.60 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72589683. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 407. + Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 2655 409. + Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 407. + Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 4903 4860. + Error on total polarization charges = 0.06483 + SCF Done: E(RwB97XD) = -8986.06123378 A.U. after 18 cycles + NFock= 18 Conv=0.48D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.84 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000259205 -0.000164763 0.000279677 + 2 6 -0.000083701 0.000237912 0.000351406 + 3 6 0.000259417 0.000025412 -0.000472465 + 4 6 0.000290506 0.000154960 0.000252115 + 5 6 -0.001104411 0.000858283 -0.000175635 + 6 6 0.000425525 0.000058286 -0.000342307 + 7 1 0.000001304 -0.000057643 0.000038389 + 8 1 -0.000022897 -0.000019844 0.000029082 + 9 1 -0.000020726 -0.000003670 -0.000070756 + 10 1 0.000600269 -0.000026914 0.000031528 + 11 53 0.002071084 0.000138107 -0.000695933 + 12 6 -0.000656134 -0.000097678 -0.000024962 + 13 8 -0.000003514 -0.001204481 0.000382404 + 14 8 0.000313984 -0.000264949 -0.000140995 + 15 6 -0.001208780 0.000252073 0.000191450 + 16 6 0.000567171 0.000514456 0.000074471 + 17 6 -0.000155179 -0.000009696 -0.000208649 + 18 6 0.000156850 0.000075193 0.000188382 + 19 6 -0.000028070 -0.000158754 -0.000302678 + 20 6 -0.000115568 0.000014102 -0.000016460 + 21 1 -0.000077715 0.000003503 -0.000017802 + 22 6 0.000005368 -0.000009202 0.000006598 + 23 1 0.000192846 -0.000209762 0.000018773 + 24 6 -0.000024276 0.000088382 0.000000500 + 25 1 -0.000000931 0.000025324 -0.000008331 + 26 1 0.000025557 0.000008105 0.000009938 + 27 1 -0.000016878 0.000002098 -0.000017392 + 28 6 -0.000060928 0.000244525 0.000078912 + 29 6 -0.000219983 -0.000133667 -0.000335650 + 30 6 -0.000218877 0.000048462 -0.000022455 + 31 6 -0.000008667 0.000213196 0.000028126 + 32 6 -0.000003261 -0.000325121 0.000128624 + 33 6 -0.000013046 0.000076392 0.000106318 + 34 1 -0.000109776 0.000050333 0.000021062 + 35 1 0.000059276 0.000001287 0.000352441 + 36 1 -0.000025336 -0.000104725 0.000021439 + 37 1 -0.000017786 -0.000111360 0.000029650 + 38 16 0.000159453 -0.000346916 -0.000111645 + 39 1 -0.000669428 -0.000095798 0.000142728 + 40 6 -0.000178754 -0.000414238 0.000043727 + 41 1 0.000011713 0.000229747 -0.000033400 + 42 1 0.000116907 0.000202859 -0.000078763 + 43 1 0.000019537 0.000143098 -0.000077394 + 44 16 -0.000596081 0.000016919 -0.000115039 + 45 6 0.000727364 -0.000517546 0.000860394 + 46 6 0.000004539 0.000507632 -0.001526905 + 47 6 0.000449448 0.000016367 0.001072952 + 48 6 -0.000678349 -0.000106982 0.000728183 + 49 1 -0.000120302 0.000139051 0.000067858 + 50 6 -0.000211259 0.000469960 -0.000544876 + 51 1 -0.000017385 0.000117710 0.000098348 + 52 6 0.000513208 -0.001800807 -0.000225468 + 53 1 -0.000092865 0.000093524 -0.000024581 + 54 1 -0.000141917 0.000119817 -0.000008343 + 55 6 -0.000191035 0.000836469 -0.000025159 + 56 1 -0.000015773 0.000189396 0.000148249 + 57 1 -0.000170915 0.000108688 0.000200850 + 58 1 0.000049971 -0.000097112 -0.000360525 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002071084 RMS 0.000392176 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002430809 RMS 0.000490944 + Search for a local minimum. + Step number 37 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 32 36 37 + DE= -2.45D-04 DEPred=-3.86D-04 R= 6.36D-01 + TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 1.0919D+00 8.9596D-01 + Trust test= 6.36D-01 RLast= 2.99D-01 DXMaxT set to 8.96D-01 + ITU= 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 + ITU= 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00003 0.00103 0.00277 0.00376 0.00502 + Eigenvalues --- 0.00844 0.00976 0.01147 0.01408 0.01526 + Eigenvalues --- 0.01614 0.01640 0.01681 0.01742 0.01775 + Eigenvalues --- 0.01783 0.01794 0.01805 0.01839 0.01885 + Eigenvalues --- 0.01904 0.02074 0.02090 0.02102 0.02175 + Eigenvalues --- 0.02248 0.02293 0.02357 0.02383 0.02421 + Eigenvalues --- 0.02438 0.02487 0.02526 0.02562 0.02587 + Eigenvalues --- 0.02598 0.02649 0.02673 0.02725 0.02780 + Eigenvalues --- 0.02836 0.02885 0.02903 0.02910 0.02953 + Eigenvalues --- 0.03068 0.03357 0.04232 0.04797 0.05574 + Eigenvalues --- 0.05607 0.05764 0.05777 0.06903 0.08574 + Eigenvalues --- 0.09754 0.10112 0.10428 0.10746 0.11084 + Eigenvalues --- 0.11231 0.11287 0.11358 0.11373 0.11520 + Eigenvalues --- 0.11776 0.11785 0.11891 0.12030 0.12054 + Eigenvalues --- 0.12105 0.12182 0.12205 0.12319 0.12553 + Eigenvalues --- 0.12589 0.12663 0.13065 0.14035 0.14272 + Eigenvalues --- 0.14355 0.14525 0.14708 0.15111 0.16276 + Eigenvalues --- 0.17047 0.17185 0.17407 0.17735 0.18193 + Eigenvalues --- 0.18407 0.18844 0.19114 0.19286 0.19348 + Eigenvalues --- 0.19407 0.19521 0.19537 0.19716 0.19879 + Eigenvalues --- 0.20342 0.20611 0.21746 0.22430 0.23542 + Eigenvalues --- 0.24075 0.25550 0.26550 0.26807 0.28099 + Eigenvalues --- 0.28779 0.29261 0.30254 0.32376 0.32473 + Eigenvalues --- 0.33201 0.33530 0.33683 0.33993 0.34176 + Eigenvalues --- 0.34612 0.34646 0.35277 0.35548 0.35715 + Eigenvalues --- 0.35771 0.35818 0.35990 0.36019 0.36029 + Eigenvalues --- 0.36069 0.36118 0.36142 0.36169 0.36262 + Eigenvalues --- 0.36274 0.36347 0.36375 0.36555 0.37267 + Eigenvalues --- 0.37291 0.37987 0.40069 0.41526 0.41597 + Eigenvalues --- 0.42090 0.42269 0.42473 0.42899 0.42922 + Eigenvalues --- 0.46408 0.46984 0.47050 0.47628 0.47743 + Eigenvalues --- 0.47829 0.47997 0.48045 0.50492 0.51041 + Eigenvalues --- 0.51521 0.51717 0.56235 0.59111 0.66347 + Eigenvalues --- 0.76834 0.82941 1.54467 + Eigenvalue 1 is 2.77D-05 Eigenvector: + D99 D100 D102 D101 D103 + 1 0.41742 0.41042 0.40965 0.40665 0.40264 + D104 D85 D132 D131 D133 + 1 0.39887 -0.01595 -0.01411 -0.01384 -0.01345 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 + RFO step: Lambda=-3.71415769D-04. + DidBck=F Rises=F RFO-DIIS coefs: 1.00224 -0.00224 + Iteration 1 RMS(Cart)= 0.04601220 RMS(Int)= 0.00048820 + Iteration 2 RMS(Cart)= 0.00076554 RMS(Int)= 0.00001585 + Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001585 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62835 -0.00044 0.00000 -0.00076 -0.00076 2.62759 + R2 2.62525 0.00034 -0.00000 0.00113 0.00113 2.62638 + R3 2.04850 -0.00000 -0.00000 -0.00019 -0.00019 2.04831 + R4 2.62134 0.00006 -0.00000 0.00088 0.00088 2.62222 + R5 2.04864 0.00003 0.00000 0.00006 0.00006 2.04871 + R6 2.63643 -0.00016 0.00000 -0.00097 -0.00096 2.63547 + R7 2.04798 -0.00002 0.00000 -0.00000 -0.00000 2.04798 + R8 2.62036 0.00150 -0.00000 0.00155 0.00155 2.62191 + R9 2.87496 0.00054 -0.00000 0.00073 0.00073 2.87569 + R10 2.61728 -0.00026 -0.00000 -0.00192 -0.00192 2.61536 + R11 4.03516 0.00027 -0.00000 -0.00099 -0.00099 4.03418 + R12 2.04480 -0.00035 -0.00000 -0.00112 -0.00112 2.04368 + R13 3.98230 0.00111 -0.00002 0.00236 0.00234 3.98464 + R14 8.16065 -0.00041 0.00012 -0.04417 -0.04405 8.11660 + R15 2.40269 -0.00071 0.00000 -0.00053 -0.00053 2.40217 + R16 2.32669 0.00036 -0.00000 0.00048 0.00048 2.32716 + R17 2.52986 -0.00005 0.00000 -0.00043 -0.00042 2.52943 + R18 2.04758 -0.00051 -0.00000 -0.00145 -0.00145 2.04613 + R19 2.80717 -0.00022 0.00000 -0.00026 -0.00026 2.80691 + R20 3.36100 0.00049 -0.00001 0.00052 0.00051 3.36150 + R21 2.63966 -0.00002 -0.00000 -0.00033 -0.00033 2.63934 + R22 2.63827 -0.00031 0.00000 -0.00023 -0.00023 2.63803 + R23 2.62285 0.00009 0.00000 0.00021 0.00021 2.62306 + R24 2.04913 0.00005 -0.00000 0.00013 0.00013 2.04926 + R25 2.62708 0.00006 -0.00000 -0.00005 -0.00005 2.62703 + R26 2.04961 0.00025 -0.00000 0.00050 0.00050 2.05011 + R27 2.63172 0.00005 -0.00000 0.00005 0.00005 2.63177 + R28 2.04922 0.00001 -0.00000 0.00000 0.00000 2.04922 + R29 2.62727 0.00010 0.00000 0.00021 0.00021 2.62748 + R30 2.04922 0.00003 -0.00000 0.00000 0.00000 2.04923 + R31 2.04944 0.00000 -0.00000 -0.00001 -0.00001 2.04944 + R32 2.62797 0.00026 -0.00000 0.00010 0.00009 2.62807 + R33 2.62855 -0.00001 0.00000 0.00009 0.00009 2.62865 + R34 2.04924 0.00001 0.00000 -0.00002 -0.00002 2.04922 + R35 2.63373 0.00048 0.00000 0.00132 0.00132 2.63504 + R36 3.37468 0.00063 -0.00000 0.00066 0.00065 3.37533 + R37 2.62098 0.00017 -0.00000 0.00030 0.00030 2.62128 + R38 2.04758 0.00014 0.00000 0.00132 0.00132 2.04890 + R39 2.64188 -0.00007 -0.00000 0.00006 0.00006 2.64194 + R40 2.05156 -0.00000 -0.00000 -0.00003 -0.00003 2.05154 + R41 2.63549 -0.00021 -0.00000 -0.00044 -0.00044 2.63505 + R42 2.84203 -0.00004 -0.00000 -0.00035 -0.00035 2.84168 + R43 2.05113 -0.00000 0.00000 -0.00005 -0.00005 2.05108 + R44 2.06872 0.00022 -0.00000 0.00020 0.00020 2.06892 + R45 2.06409 -0.00013 0.00000 -0.00017 -0.00017 2.06392 + R46 2.06549 -0.00013 0.00000 -0.00009 -0.00009 2.06540 + R47 3.33726 0.00044 0.00000 0.00249 0.00250 3.33975 + R48 2.66311 -0.00082 0.00001 -0.00103 -0.00103 2.66208 + R49 2.65811 0.00021 -0.00001 -0.00022 -0.00023 2.65788 + R50 2.62516 0.00099 -0.00001 0.00165 0.00165 2.62681 + R51 2.05257 -0.00019 0.00000 -0.00052 -0.00052 2.05204 + R52 2.63163 -0.00097 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2.98236 + D36 -0.16084 0.00089 -0.00012 0.01781 0.01771 -0.14313 + D37 -0.26183 -0.00027 0.00001 -0.01259 -0.01242 -0.27425 + D38 1.34110 0.00065 -0.00006 -0.01103 -0.01125 1.32985 + D39 3.07319 0.00025 -0.00002 -0.01241 -0.01242 3.06077 + D40 -0.08379 0.00004 -0.00002 -0.01092 -0.01094 -0.09473 + D41 -0.09523 -0.00001 -0.00001 -0.00297 -0.00299 -0.09821 + D42 3.03098 -0.00022 -0.00001 -0.00148 -0.00150 3.02947 + D43 2.28396 0.00003 0.00008 0.01063 0.01071 2.29468 + D44 -0.86416 0.00008 0.00007 0.00908 0.00915 -0.85501 + D45 -0.84272 0.00024 0.00008 0.00919 0.00928 -0.83344 + D46 2.29235 0.00028 0.00007 0.00764 0.00772 2.30006 + D47 2.58200 0.00088 0.00002 0.01415 0.01417 2.59617 + D48 -0.57489 0.00065 0.00002 0.01559 0.01562 -0.55927 + D49 -3.13431 0.00002 -0.00001 -0.00170 -0.00172 -3.13602 + D50 -0.00073 0.00004 -0.00001 -0.00137 -0.00138 -0.00211 + D51 0.01383 -0.00002 -0.00000 -0.00014 -0.00014 0.01369 + D52 -3.13579 -0.00000 -0.00000 0.00020 0.00020 -3.13559 + D53 3.13975 -0.00004 0.00001 0.00104 0.00105 3.14080 + D54 -0.01543 -0.00002 0.00001 0.00104 0.00105 -0.01438 + D55 -0.00826 0.00001 -0.00000 -0.00047 -0.00047 -0.00873 + D56 3.11975 0.00003 -0.00000 -0.00047 -0.00047 3.11928 + D57 -0.01248 0.00002 0.00000 0.00043 0.00043 -0.01205 + D58 3.13202 0.00000 0.00000 0.00048 0.00048 3.13250 + D59 3.13714 0.00000 0.00000 0.00009 0.00009 3.13723 + D60 -0.00154 -0.00002 0.00000 0.00013 0.00014 -0.00141 + D61 0.00132 0.00000 0.00000 0.00079 0.00079 0.00211 + D62 3.13524 0.00001 0.00000 0.00020 0.00020 3.13544 + D63 -3.12662 -0.00002 0.00000 0.00080 0.00080 -3.12582 + D64 0.00730 -0.00001 0.00000 0.00021 0.00021 0.00751 + D65 0.00546 -0.00001 0.00000 -0.00012 -0.00011 0.00535 + D66 -3.13241 -0.00001 0.00000 0.00000 0.00001 -3.13241 + D67 -3.13905 0.00001 -0.00000 -0.00016 -0.00016 -3.13921 + D68 0.00626 0.00000 -0.00000 -0.00004 -0.00005 0.00622 + D69 0.00013 -0.00000 -0.00000 -0.00049 -0.00050 -0.00037 + D70 3.13800 0.00000 -0.00000 -0.00061 -0.00062 3.13738 + D71 -3.13376 -0.00001 0.00000 0.00010 0.00010 -3.13366 + D72 0.00412 -0.00001 0.00000 -0.00002 -0.00002 0.00410 + D73 0.00572 -0.00002 -0.00001 -0.00081 -0.00082 0.00490 + D74 3.11475 0.00002 -0.00003 -0.00032 -0.00034 3.11441 + D75 3.13766 -0.00001 -0.00001 -0.00131 -0.00132 3.13634 + D76 -0.03649 0.00002 -0.00003 -0.00082 -0.00085 -0.03733 + D77 0.01501 0.00004 0.00000 0.00101 0.00101 0.01602 + D78 -3.13987 0.00003 -0.00000 0.00028 0.00027 -3.13960 + D79 -3.11695 0.00004 0.00001 0.00150 0.00151 -3.11545 + D80 0.01134 0.00002 0.00000 0.00077 0.00077 0.01212 + D81 -0.02326 -0.00001 0.00001 0.00004 0.00004 -0.02322 + D82 3.12147 -0.00002 0.00001 0.00164 0.00165 3.12312 + D83 -3.13172 -0.00003 0.00002 -0.00046 -0.00044 -3.13216 + D84 0.01302 -0.00004 0.00003 0.00114 0.00117 0.01418 + D85 2.12473 -0.00027 0.00028 -0.00820 -0.00792 2.11681 + D86 -1.04975 -0.00026 0.00026 -0.00772 -0.00746 -1.05721 + D87 0.02062 0.00001 0.00000 0.00057 0.00058 0.02119 + D88 -3.13142 -0.00001 0.00000 0.00034 0.00035 -3.13108 + D89 -3.12411 0.00002 0.00000 -0.00102 -0.00101 -3.12513 + D90 0.00703 0.00000 0.00000 -0.00125 -0.00124 0.00579 + D91 -0.00027 0.00002 -0.00001 -0.00038 -0.00039 -0.00066 + D92 -3.12960 0.00012 -0.00003 0.00161 0.00158 -3.12801 + D93 -3.13139 0.00004 -0.00001 -0.00015 -0.00016 -3.13155 + D94 0.02247 0.00014 -0.00003 0.00184 0.00181 0.02428 + D95 -0.01763 -0.00004 0.00001 -0.00041 -0.00041 -0.01804 + D96 3.13730 -0.00003 0.00001 0.00032 0.00033 3.13764 + D97 3.11162 -0.00014 0.00003 -0.00242 -0.00239 3.10923 + D98 -0.01663 -0.00013 0.00003 -0.00168 -0.00165 -0.01828 + D99 1.41332 -0.00002 0.00009 -0.01040 -0.01031 1.40301 + D100 -2.77870 -0.00019 0.00010 -0.01136 -0.01127 -2.78997 + D101 -0.66687 -0.00000 0.00009 -0.00985 -0.00977 -0.67663 + D102 -1.71564 0.00008 0.00007 -0.00835 -0.00828 -1.72392 + D103 0.37552 -0.00008 0.00008 -0.00931 -0.00924 0.36629 + D104 2.48736 0.00010 0.00006 -0.00780 -0.00774 2.47962 + D105 1.52277 -0.00134 -0.00000 -0.01029 -0.01029 1.51248 + D106 -1.63022 -0.00085 -0.00003 -0.01062 -0.01065 -1.64088 + D107 3.09440 0.00065 -0.00002 0.00339 0.00337 3.09777 + D108 -0.03751 0.00037 -0.00002 0.00199 0.00198 -0.03554 + D109 -0.03646 0.00020 0.00000 0.00368 0.00369 -0.03277 + D110 3.11482 -0.00009 0.00001 0.00229 0.00229 3.11711 + D111 -3.09978 -0.00056 0.00002 -0.00450 -0.00449 -3.10427 + D112 0.03128 -0.00042 0.00002 -0.00204 -0.00202 0.02926 + D113 0.03106 -0.00010 -0.00001 -0.00484 -0.00485 0.02621 + D114 -3.12106 0.00004 -0.00001 -0.00238 -0.00238 -3.12344 + D115 0.01028 -0.00015 0.00001 0.00059 0.00060 0.01087 + D116 -3.13524 -0.00012 -0.00000 -0.00207 -0.00207 -3.13731 + D117 -3.14102 0.00013 0.00000 0.00199 0.00200 -3.13902 + D118 -0.00335 0.00016 -0.00001 -0.00067 -0.00067 -0.00402 + D119 0.00071 -0.00002 -0.00000 0.00179 0.00179 0.00250 + D120 3.13584 0.00006 0.00001 0.00338 0.00339 3.13923 + D121 -3.13035 -0.00016 -0.00000 -0.00068 -0.00068 -3.13103 + D122 0.00479 -0.00009 0.00001 0.00091 0.00091 0.00571 + D123 0.02244 0.00001 -0.00001 -0.00375 -0.00376 0.01867 + D124 -3.10330 0.00012 -0.00005 -0.00595 -0.00600 -3.10931 + D125 -3.11522 -0.00001 -0.00000 -0.00109 -0.00109 -3.11631 + D126 0.04222 0.00010 -0.00004 -0.00329 -0.00333 0.03889 + D127 -0.02781 0.00007 0.00001 0.00258 0.00259 -0.02522 + D128 3.09783 -0.00002 0.00004 0.00487 0.00491 3.10273 + D129 3.12025 -0.00001 0.00000 0.00099 0.00100 3.12125 + D130 -0.03729 -0.00010 0.00004 0.00328 0.00331 -0.03398 + D131 1.57462 -0.00004 0.00008 0.08390 0.08399 1.65861 + D132 -2.62234 0.00002 0.00009 0.08546 0.08555 -2.53680 + D133 -0.51352 -0.00003 0.00008 0.08220 0.08229 -0.43123 + D134 -1.55035 0.00006 0.00005 0.08155 0.08160 -1.46875 + D135 0.53587 0.00013 0.00005 0.08311 0.08316 0.61903 + D136 2.64470 0.00008 0.00005 0.07985 0.07990 2.72460 + Item Value Threshold Converged? + Maximum Force 0.002431 0.000450 NO + RMS Force 0.000491 0.000300 NO + Maximum Displacement 0.192582 0.001800 NO + RMS Displacement 0.045944 0.001200 NO + Predicted change in Energy=-1.952157D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.653420 -1.851394 2.345384 + 2 6 0 1.646529 -2.808023 2.524222 + 3 6 0 2.572082 -3.044003 1.517666 + 4 6 0 2.514139 -2.344448 0.312570 + 5 6 0 1.511050 -1.396498 0.170314 + 6 6 0 0.583130 -1.127236 1.161216 + 7 1 0 -0.066745 -1.653186 3.130847 + 8 1 0 1.701494 -3.365890 3.452175 + 9 1 0 3.356452 -3.781355 1.642470 + 10 1 0 -0.172006 -0.363183 1.036439 + 11 53 0 1.431149 -0.364851 -1.696947 + 12 6 0 3.516025 -2.619612 -0.799293 + 13 8 0 3.293807 -1.975060 -1.872163 + 14 8 0 4.428021 -3.420910 -0.592585 + 15 6 0 -0.097014 0.948508 -1.075722 + 16 6 0 -1.410016 0.688417 -1.072637 + 17 6 0 -2.347717 1.690369 -0.504236 + 18 6 0 -3.493013 2.088894 -1.197185 + 19 6 0 -2.080107 2.235323 0.752819 + 20 6 0 -4.348183 3.032223 -0.644431 + 21 1 0 -3.710093 1.665542 -2.171671 + 22 6 0 -2.941971 3.175472 1.305877 + 23 1 0 -1.201933 1.911186 1.301175 + 24 6 0 -4.076783 3.575192 0.608990 + 25 1 0 -5.230909 3.342699 -1.192451 + 26 1 0 -2.729012 3.589068 2.285429 + 27 1 0 -4.751518 4.305700 1.041734 + 28 6 0 -4.762165 -1.168249 -1.324743 + 29 6 0 -3.509118 -1.090744 -0.726456 + 30 6 0 -3.385523 -1.264322 0.651573 + 31 6 0 -4.517834 -1.485971 1.421540 + 32 6 0 -5.786087 -1.564417 0.838495 + 33 6 0 -5.887104 -1.412883 -0.543972 + 34 1 0 -4.865612 -1.029353 -2.395224 + 35 1 0 -2.410567 -1.222561 1.124087 + 36 1 0 -4.413958 -1.610296 2.495011 + 37 1 0 -6.860418 -1.473440 -1.020475 + 38 16 0 -2.071026 -0.817723 -1.750019 + 39 1 0 0.285632 1.909491 -0.755600 + 40 6 0 -7.006511 -1.787825 1.688159 + 41 1 0 -7.329326 -0.849012 2.149748 + 42 1 0 -7.838875 -2.171627 1.094257 + 43 1 0 -6.800955 -2.495445 2.495370 + 44 16 0 3.840318 3.164109 -1.260592 + 45 6 0 3.387983 2.365531 0.249736 + 46 6 0 4.151860 1.313233 0.791618 + 47 6 0 2.255474 2.747382 0.991241 + 48 6 0 3.827107 0.717851 2.004998 + 49 1 0 5.024107 0.963292 0.247656 + 50 6 0 1.930875 2.142428 2.201796 + 51 1 0 1.620470 3.542386 0.611212 + 52 6 0 2.715703 1.125417 2.745126 + 53 1 0 4.451779 -0.088576 2.381714 + 54 1 0 1.045084 2.476212 2.737313 + 55 6 0 2.390777 0.506143 4.078412 + 56 1 0 2.802897 1.102411 4.900520 + 57 1 0 1.310081 0.438821 4.233114 + 58 1 0 2.807709 -0.500752 4.162659 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1386774 0.0678089 0.0624989 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5050.5611202514 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5050.5049448689 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5050.4956369215 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.04D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 7.33D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999852 0.016793 -0.000058 0.003811 Ang= 1.97 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72471675. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 201. + Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2167 511. + Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 201. + Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 3384 3011. + Error on total polarization charges = 0.06475 + SCF Done: E(RwB97XD) = -8986.06141213 A.U. after 16 cycles + NFock= 16 Conv=0.37D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.84 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000068080 -0.000262434 0.000103885 + 2 6 -0.000058595 0.000117833 0.000123640 + 3 6 0.000174008 -0.000001305 -0.000156373 + 4 6 0.000031030 0.000194846 0.000065567 + 5 6 -0.000399123 -0.000500046 -0.000336806 + 6 6 0.000370905 0.000265586 0.000464847 + 7 1 -0.000045686 -0.000036744 -0.000003073 + 8 1 0.000010530 -0.000011101 -0.000008805 + 9 1 0.000008229 -0.000016786 -0.000064910 + 10 1 -0.000515719 0.000050536 0.000218621 + 11 53 0.001079907 0.000317999 -0.000450226 + 12 6 -0.000727883 -0.000209881 0.000456122 + 13 8 0.000300373 -0.000645324 0.000145194 + 14 8 0.000163863 0.000035758 -0.000275815 + 15 6 -0.000667722 -0.000388514 -0.000487747 + 16 6 0.000166586 0.000641887 -0.000198978 + 17 6 -0.000112025 -0.000159217 -0.000111515 + 18 6 0.000018280 0.000167801 0.000000979 + 19 6 0.000044514 0.000001281 -0.000105618 + 20 6 -0.000053993 -0.000058502 -0.000027385 + 21 1 -0.000002389 0.000087567 -0.000010937 + 22 6 -0.000055531 0.000003033 0.000040259 + 23 1 0.000020368 -0.000066783 0.000039802 + 24 6 0.000049533 0.000015485 0.000022610 + 25 1 0.000007739 0.000016208 -0.000016851 + 26 1 0.000025419 0.000023483 -0.000000171 + 27 1 -0.000008758 0.000007999 -0.000007201 + 28 6 -0.000036100 0.000110451 0.000082326 + 29 6 -0.000033334 -0.000157903 0.000182601 + 30 6 -0.000015770 0.000021096 -0.000078451 + 31 6 0.000008270 0.000118015 -0.000116585 + 32 6 0.000010213 -0.000232509 0.000124836 + 33 6 0.000047286 0.000087041 -0.000052151 + 34 1 -0.000065431 -0.000001560 0.000010299 + 35 1 0.000238672 -0.000058066 -0.000262702 + 36 1 0.000023255 -0.000093007 0.000013960 + 37 1 -0.000033405 -0.000094928 0.000024257 + 38 16 0.000372425 -0.000133089 0.000197841 + 39 1 -0.000012664 0.000367047 0.000151918 + 40 6 -0.000148093 -0.000237306 0.000075591 + 41 1 -0.000008775 0.000172555 -0.000005269 + 42 1 0.000081046 0.000131792 -0.000034002 + 43 1 0.000013496 0.000076990 -0.000063075 + 44 16 -0.000862933 0.000374366 0.000517258 + 45 6 0.001336275 -0.001062469 0.000243264 + 46 6 -0.000125552 0.000484264 -0.000965271 + 47 6 -0.000412249 0.000431741 0.000352690 + 48 6 -0.000601328 -0.000161785 0.000366726 + 49 1 -0.000004414 0.000002920 0.000023842 + 50 6 -0.000315204 0.000603249 -0.000463991 + 51 1 -0.000019242 0.000002534 0.000000311 + 52 6 0.000679842 -0.001271002 -0.000064744 + 53 1 -0.000020929 0.000049518 -0.000037678 + 54 1 -0.000026057 0.000030553 -0.000005143 + 55 6 -0.000350147 0.000349641 0.000375626 + 56 1 -0.000017485 0.000192591 0.000117256 + 57 1 0.000317261 0.000045517 0.000092367 + 58 1 0.000089132 0.000261080 -0.000223024 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001336275 RMS 0.000307127 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002833475 RMS 0.000363595 + Search for a local minimum. + Step number 38 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 31 34 32 36 37 + 38 + DE= -1.78D-04 DEPred=-1.95D-04 R= 9.14D-01 + TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 1.5068D+00 6.8439D-01 + Trust test= 9.14D-01 RLast= 2.28D-01 DXMaxT set to 8.96D-01 + ITU= 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 + ITU= 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00003 0.00067 0.00265 0.00363 0.00508 + Eigenvalues --- 0.00846 0.00961 0.01004 0.01520 0.01576 + Eigenvalues --- 0.01594 0.01641 0.01687 0.01746 0.01776 + Eigenvalues --- 0.01781 0.01797 0.01820 0.01840 0.01890 + Eigenvalues --- 0.01983 0.02079 0.02092 0.02112 0.02199 + Eigenvalues --- 0.02249 0.02313 0.02338 0.02381 0.02402 + Eigenvalues --- 0.02432 0.02519 0.02559 0.02570 0.02593 + Eigenvalues --- 0.02650 0.02666 0.02720 0.02733 0.02815 + Eigenvalues --- 0.02878 0.02897 0.02912 0.02939 0.03033 + Eigenvalues --- 0.03044 0.03538 0.04539 0.05083 0.05574 + Eigenvalues --- 0.05611 0.05763 0.05789 0.06843 0.07278 + Eigenvalues --- 0.09768 0.10308 0.10739 0.10837 0.11064 + Eigenvalues --- 0.11279 0.11347 0.11359 0.11464 0.11587 + Eigenvalues --- 0.11775 0.11787 0.11912 0.12051 0.12104 + Eigenvalues --- 0.12165 0.12204 0.12217 0.12383 0.12552 + Eigenvalues --- 0.12592 0.12695 0.13021 0.14001 0.14270 + Eigenvalues --- 0.14350 0.14526 0.14721 0.15187 0.16323 + Eigenvalues --- 0.17080 0.17124 0.17411 0.17995 0.18200 + Eigenvalues --- 0.18688 0.18954 0.19171 0.19303 0.19351 + Eigenvalues --- 0.19408 0.19521 0.19550 0.19692 0.19861 + Eigenvalues --- 0.20419 0.21133 0.22063 0.22748 0.23441 + Eigenvalues --- 0.24080 0.26406 0.26534 0.27164 0.28266 + Eigenvalues --- 0.28809 0.29433 0.31028 0.32367 0.32441 + Eigenvalues --- 0.33284 0.33599 0.33945 0.34155 0.34176 + Eigenvalues --- 0.34642 0.34724 0.35321 0.35600 0.35718 + Eigenvalues --- 0.35780 0.35813 0.36011 0.36020 0.36030 + Eigenvalues --- 0.36062 0.36133 0.36147 0.36183 0.36259 + Eigenvalues --- 0.36278 0.36337 0.36536 0.36661 0.36909 + Eigenvalues --- 0.37298 0.38566 0.40326 0.41506 0.41709 + Eigenvalues --- 0.42163 0.42272 0.42689 0.42866 0.44785 + Eigenvalues --- 0.46553 0.46938 0.47262 0.47580 0.47818 + Eigenvalues --- 0.47919 0.48040 0.48424 0.50719 0.51154 + Eigenvalues --- 0.51494 0.51734 0.53371 0.59000 0.66503 + Eigenvalues --- 0.76547 0.83049 1.72184 + Eigenvalue 1 is 2.78D-05 Eigenvector: + D99 D100 D102 D101 D103 + 1 0.41727 0.41030 0.40957 0.40651 0.40260 + D104 D85 D132 D131 D133 + 1 0.39881 -0.01759 -0.01638 -0.01619 -0.01561 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 + RFO step: Lambda=-2.16664635D-04. + DidBck=F Rises=F RFO-DIIS coefs: 2.05393 -0.68788 -0.36604 + Iteration 1 RMS(Cart)= 0.05460649 RMS(Int)= 0.00126337 + Iteration 2 RMS(Cart)= 0.00158988 RMS(Int)= 0.00003692 + Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00003685 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003685 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62759 -0.00030 -0.00052 -0.00004 -0.00057 2.62702 + R2 2.62638 0.00016 0.00096 -0.00021 0.00075 2.62713 + R3 2.04831 -0.00001 -0.00026 -0.00014 -0.00039 2.04791 + R4 2.62222 -0.00012 0.00073 -0.00041 0.00031 2.62253 + R5 2.04871 -0.00001 0.00007 -0.00009 -0.00002 2.04869 + R6 2.63547 -0.00010 -0.00065 0.00035 -0.00030 2.63516 + R7 2.04798 0.00000 0.00001 0.00002 0.00003 2.04801 + R8 2.62191 0.00075 0.00150 -0.00015 0.00136 2.62327 + R9 2.87569 0.00012 0.00067 -0.00124 -0.00057 2.87513 + R10 2.61536 0.00090 -0.00226 0.00211 -0.00015 2.61521 + R11 4.03418 0.00084 -0.00130 0.00578 0.00448 4.03866 + R12 2.04368 0.00025 -0.00155 0.00084 -0.00071 2.04297 + R13 3.98464 0.00032 -0.00080 0.00160 0.00080 3.98544 + R14 8.11660 -0.00015 -0.02724 -0.03487 -0.06211 8.05449 + R15 2.40217 -0.00040 -0.00012 0.00017 0.00006 2.40223 + R16 2.32716 -0.00000 0.00005 -0.00026 -0.00020 2.32696 + R17 2.52943 -0.00055 -0.00026 -0.00030 -0.00056 2.52887 + R18 2.04613 0.00027 -0.00161 0.00102 -0.00059 2.04554 + R19 2.80691 0.00003 -0.00018 -0.00019 -0.00037 2.80654 + R20 3.36150 -0.00012 -0.00076 0.00054 -0.00022 3.36129 + R21 2.63934 0.00012 -0.00037 0.00010 -0.00027 2.63907 + R22 2.63803 -0.00000 -0.00020 0.00018 -0.00002 2.63802 + R23 2.62306 -0.00000 0.00023 -0.00002 0.00021 2.62327 + R24 2.04926 -0.00004 0.00011 -0.00003 0.00008 2.04934 + R25 2.62703 0.00003 -0.00024 0.00006 -0.00018 2.62686 + R26 2.05011 0.00006 0.00051 0.00000 0.00051 2.05062 + R27 2.63177 0.00004 -0.00001 0.00014 0.00014 2.63191 + R28 2.04922 0.00001 -0.00001 0.00002 0.00001 2.04923 + R29 2.62748 -0.00003 0.00029 -0.00012 0.00017 2.62766 + R30 2.04923 0.00003 -0.00003 0.00007 0.00005 2.04927 + R31 2.04944 0.00001 -0.00002 0.00003 0.00001 2.04945 + R32 2.62807 0.00005 -0.00002 -0.00047 -0.00049 2.62757 + R33 2.62865 0.00004 0.00022 0.00057 0.00080 2.62944 + R34 2.04922 0.00001 0.00006 0.00004 0.00010 2.04931 + R35 2.63504 -0.00035 0.00143 -0.00060 0.00084 2.63588 + R36 3.37533 -0.00013 -0.00012 0.00044 0.00032 3.37565 + R37 2.62128 -0.00005 0.00023 -0.00064 -0.00040 2.62088 + R38 2.04890 0.00017 0.00142 -0.00076 0.00066 2.04956 + R39 2.64194 0.00004 0.00006 0.00032 0.00039 2.64233 + R40 2.05154 0.00001 -0.00004 0.00010 0.00006 2.05160 + R41 2.63505 0.00010 -0.00059 -0.00011 -0.00070 2.63435 + R42 2.84168 0.00007 -0.00038 0.00016 -0.00022 2.84147 + R43 2.05108 0.00001 -0.00006 0.00001 -0.00004 2.05104 + R44 2.06892 0.00017 -0.00015 0.00033 0.00018 2.06910 + R45 2.06392 -0.00010 0.00007 -0.00026 -0.00019 2.06373 + R46 2.06540 -0.00009 0.00008 -0.00001 0.00007 2.06547 + R47 3.33975 -0.00028 0.00309 -0.00170 0.00140 3.34115 + R48 2.66208 -0.00066 0.00050 -0.00072 -0.00022 2.66186 + R49 2.65788 0.00049 -0.00122 0.00083 -0.00039 2.65749 + R50 2.62681 0.00065 0.00060 -0.00000 0.00060 2.62741 + R51 2.05204 -0.00001 -0.00052 0.00008 -0.00044 2.05160 + R52 2.62990 -0.00050 -0.00060 0.00007 -0.00053 2.62937 + R53 2.05249 0.00001 0.00035 -0.00012 0.00023 2.05272 + R54 2.63826 0.00002 -0.00072 0.00012 -0.00059 2.63767 + R55 2.05490 -0.00006 -0.00018 0.00003 -0.00015 2.05475 + R56 2.63580 0.00054 -0.00090 0.00066 -0.00024 2.63556 + R57 2.05522 0.00003 0.00038 -0.00014 0.00024 2.05546 + R58 2.84511 0.00028 -0.00153 0.00097 -0.00056 2.84455 + R59 2.07116 0.00015 -0.00035 0.00004 -0.00032 2.07084 + R60 2.06696 -0.00025 0.00153 0.00007 0.00160 2.06856 + R61 2.06557 -0.00030 0.00131 -0.00114 0.00017 2.06574 + A1 2.09923 0.00017 0.00029 0.00036 0.00065 2.09988 + A2 2.10267 -0.00009 -0.00062 0.00013 -0.00048 2.10218 + A3 2.08122 -0.00008 0.00031 -0.00049 -0.00018 2.08103 + A4 2.09451 -0.00007 -0.00042 -0.00051 -0.00093 2.09358 + A5 2.09477 0.00006 0.00020 0.00033 0.00053 2.09530 + A6 2.09389 0.00002 0.00022 0.00019 0.00041 2.09430 + A7 2.11039 0.00029 0.00006 0.00056 0.00063 2.11101 + A8 2.11171 -0.00008 -0.00039 0.00091 0.00052 2.11224 + A9 2.06106 -0.00022 0.00031 -0.00149 -0.00118 2.05989 + A10 2.05031 0.00014 -0.00009 0.00052 0.00043 2.05074 + A11 2.10982 -0.00135 -0.00056 -0.00251 -0.00309 2.10673 + A12 2.12306 0.00121 0.00065 0.00198 0.00261 2.12567 + A13 2.14629 -0.00070 0.00010 -0.00135 -0.00126 2.14503 + A14 2.03411 0.00051 -0.00202 0.00295 0.00089 2.03500 + A15 2.10265 0.00019 0.00189 -0.00137 0.00048 2.10313 + A16 2.06548 0.00016 0.00004 0.00042 0.00046 2.06594 + A17 2.09640 -0.00039 0.00054 -0.00180 -0.00128 2.09512 + A18 2.12116 0.00023 -0.00069 0.00147 0.00076 2.12192 + A19 1.64129 0.00113 -0.00832 0.00944 0.00141 1.64269 + A20 1.86209 0.00117 -0.00835 0.01127 0.00259 1.86468 + A21 1.43520 -0.00108 -0.01256 -0.01875 -0.03124 1.40396 + A22 1.99313 0.00072 -0.00014 -0.00038 -0.00052 1.99261 + A23 2.07440 -0.00003 -0.00043 0.00131 0.00088 2.07528 + A24 2.21562 -0.00069 0.00055 -0.00092 -0.00037 2.21525 + A25 2.20256 0.00048 -0.00133 0.00537 0.00402 2.20658 + A26 1.96470 0.00004 0.00177 -0.00189 -0.00014 1.96455 + A27 2.11582 -0.00051 -0.00024 -0.00353 -0.00379 2.11202 + A28 2.08182 -0.00022 -0.00294 -0.00041 -0.00335 2.07847 + A29 2.12723 -0.00032 0.00061 0.00044 0.00105 2.12828 + A30 2.07405 0.00054 0.00234 0.00001 0.00235 2.07640 + A31 2.11799 0.00049 0.00318 0.00098 0.00416 2.12215 + A32 2.07933 -0.00041 -0.00321 -0.00102 -0.00424 2.07509 + A33 2.08584 -0.00008 0.00002 0.00005 0.00006 2.08590 + A34 2.09618 0.00001 -0.00002 -0.00021 -0.00024 2.09594 + A35 2.09278 0.00006 0.00049 0.00053 0.00102 2.09380 + A36 2.09420 -0.00008 -0.00046 -0.00032 -0.00078 2.09342 + A37 2.09832 0.00007 0.00024 0.00011 0.00035 2.09867 + A38 2.08713 -0.00007 -0.00065 -0.00019 -0.00084 2.08629 + A39 2.09766 -0.00000 0.00041 0.00006 0.00047 2.09813 + A40 2.09821 0.00001 0.00001 0.00014 0.00015 2.09836 + A41 2.08845 0.00000 -0.00010 -0.00002 -0.00012 2.08832 + A42 2.09653 -0.00002 0.00010 -0.00012 -0.00003 2.09650 + A43 2.09558 -0.00001 -0.00016 -0.00018 -0.00034 2.09524 + A44 2.08927 0.00001 0.00007 0.00008 0.00015 2.08942 + A45 2.09831 0.00001 0.00008 0.00010 0.00019 2.09849 + A46 2.09216 -0.00000 -0.00008 0.00010 0.00002 2.09218 + A47 2.09496 -0.00000 -0.00001 -0.00006 -0.00007 2.09489 + A48 2.09605 0.00001 0.00009 -0.00004 0.00006 2.09611 + A49 2.09093 -0.00015 0.00030 -0.00053 -0.00024 2.09069 + A50 2.09843 0.00014 0.00023 0.00056 0.00080 2.09923 + A51 2.09378 0.00001 -0.00054 -0.00002 -0.00056 2.09322 + A52 2.09217 0.00014 -0.00036 0.00020 -0.00016 2.09201 + A53 2.07993 0.00097 -0.00280 0.00230 -0.00051 2.07943 + A54 2.11062 -0.00111 0.00311 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-0.00010 -0.00053 -0.00062 1.87408 + A73 1.89381 0.00006 -0.00016 0.00073 0.00057 1.89438 + A74 1.12852 0.00283 0.00720 0.01292 0.02011 1.14863 + A75 2.12642 0.00075 -0.00527 0.00162 -0.00365 2.12277 + A76 2.13406 -0.00104 0.00588 -0.00231 0.00356 2.13762 + A77 2.02264 0.00028 -0.00063 0.00070 0.00005 2.02270 + A78 2.12827 -0.00022 0.00057 -0.00036 0.00021 2.12847 + A79 2.07556 0.00013 -0.00055 0.00038 -0.00017 2.07539 + A80 2.07933 0.00009 -0.00001 -0.00002 -0.00003 2.07930 + A81 2.12749 0.00002 0.00059 -0.00048 0.00011 2.12759 + A82 2.07718 -0.00000 0.00056 -0.00015 0.00041 2.07759 + A83 2.07849 -0.00002 -0.00113 0.00061 -0.00052 2.07797 + A84 2.12199 0.00001 -0.00093 0.00017 -0.00077 2.12122 + A85 2.07812 -0.00002 0.00083 -0.00019 0.00064 2.07876 + A86 2.08306 0.00001 0.00009 0.00004 0.00012 2.08318 + A87 2.12299 -0.00010 0.00003 -0.00024 -0.00021 2.12278 + A88 2.07701 0.00003 -0.00069 0.00040 -0.00029 2.07672 + A89 2.08318 0.00008 0.00068 -0.00017 0.00050 2.08368 + A90 2.04237 0.00000 0.00064 0.00011 0.00073 2.04310 + A91 2.11906 0.00073 0.00171 -0.00079 0.00090 2.11995 + A92 2.12168 -0.00073 -0.00220 0.00063 -0.00159 2.12009 + A93 1.93835 0.00002 0.00204 -0.00071 0.00133 1.93968 + A94 1.94314 0.00027 -0.00055 0.00056 0.00001 1.94316 + A95 1.94425 -0.00024 -0.00231 0.00035 -0.00197 1.94228 + A96 1.87435 -0.00021 0.00123 -0.00084 0.00038 1.87473 + A97 1.87540 0.00007 0.00170 -0.00020 0.00150 1.87689 + A98 1.88523 0.00009 -0.00200 0.00082 -0.00119 1.88404 + D1 -0.00107 -0.00014 0.00037 -0.00456 -0.00419 -0.00526 + D2 3.13453 -0.00003 0.00090 -0.00139 -0.00049 3.13404 + D3 -3.12975 -0.00013 0.00227 -0.00520 -0.00293 -3.13268 + D4 0.00585 -0.00001 0.00281 -0.00203 0.00077 0.00662 + D5 0.01391 0.00006 0.00095 0.00136 0.00231 0.01622 + D6 -3.10959 -0.00007 0.00983 -0.00388 0.00595 -3.10364 + D7 -3.14043 0.00005 -0.00094 0.00199 0.00105 -3.13938 + D8 0.01925 -0.00008 0.00794 -0.00324 0.00470 0.02395 + D9 -0.01388 0.00002 -0.00131 0.00285 0.00153 -0.01235 + D10 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0.01249 3.12301 + D28 -0.04943 0.00028 -0.01538 0.02415 0.00876 -0.04067 + D29 -3.04091 0.00007 -0.01956 0.02081 0.00126 -3.03966 + D30 -1.59072 -0.00068 -0.03528 0.00438 -0.03090 -1.62161 + D31 0.11798 0.00008 -0.01490 0.00664 -0.00826 0.10972 + D32 1.56817 -0.00068 -0.03062 -0.00978 -0.04041 1.52776 + D33 -1.44525 0.00108 0.00218 0.00672 0.00905 -1.43620 + D34 1.71245 0.00074 -0.00858 0.01010 0.00167 1.71411 + D35 2.98236 0.00007 0.01058 -0.00289 0.00755 2.98991 + D36 -0.14313 -0.00027 -0.00018 0.00050 0.00017 -0.14296 + D37 -0.27425 -0.00036 -0.01095 0.01573 0.00500 -0.26925 + D38 1.32985 0.00036 -0.02162 0.01869 -0.00316 1.32669 + D39 3.06077 -0.00031 -0.01682 0.00392 -0.01289 3.04787 + D40 -0.09473 0.00018 -0.01549 0.00755 -0.00793 -0.10266 + D41 -0.09821 0.00007 -0.00519 0.00028 -0.00490 -0.10312 + D42 3.02947 0.00055 -0.00385 0.00392 0.00006 3.02953 + D43 2.29468 0.00012 0.02463 -0.01009 0.01454 2.30922 + D44 -0.85501 0.00018 0.02138 -0.00902 0.01235 -0.84265 + D45 -0.83344 -0.00034 0.02335 -0.01361 0.00974 -0.82370 + D46 2.30006 -0.00028 0.02010 -0.01255 0.00755 2.30761 + D47 2.59617 -0.00114 0.01888 -0.01457 0.00429 2.60046 + D48 -0.55927 -0.00067 0.02016 -0.01096 0.00921 -0.55007 + D49 -3.13602 0.00004 -0.00364 0.00068 -0.00296 -3.13899 + D50 -0.00211 0.00001 -0.00322 0.00048 -0.00276 -0.00487 + D51 0.01369 -0.00002 -0.00036 -0.00038 -0.00074 0.01295 + D52 -3.13559 -0.00005 0.00005 -0.00059 -0.00053 -3.13612 + D53 3.14080 -0.00004 0.00243 -0.00021 0.00220 -3.14018 + D54 -0.01438 -0.00006 0.00243 -0.00150 0.00093 -0.01345 + D55 -0.00873 0.00003 -0.00076 0.00084 0.00008 -0.00865 + D56 3.11928 0.00001 -0.00075 -0.00045 -0.00120 3.11808 + D57 -0.01205 0.00001 0.00073 0.00001 0.00074 -0.01131 + D58 3.13250 -0.00002 0.00102 -0.00067 0.00035 3.13285 + D59 3.13723 0.00003 0.00032 0.00022 0.00053 3.13776 + D60 -0.00141 0.00001 0.00060 -0.00046 0.00014 -0.00127 + D61 0.00211 -0.00002 0.00150 -0.00093 0.00057 0.00268 + D62 3.13544 0.00000 0.00023 -0.00029 -0.00006 3.13538 + D63 -3.12582 0.00000 0.00150 0.00037 0.00187 -3.12395 + D64 0.00751 0.00002 0.00023 0.00100 0.00123 0.00875 + D65 0.00535 0.00000 0.00001 -0.00010 -0.00009 0.00526 + D66 -3.13241 -0.00001 0.00012 -0.00004 0.00009 -3.13232 + D67 -3.13921 0.00002 -0.00028 0.00058 0.00030 -3.13891 + D68 0.00622 0.00001 -0.00016 0.00065 0.00048 0.00670 + D69 -0.00037 0.00001 -0.00113 0.00056 -0.00057 -0.00094 + D70 3.13738 0.00002 -0.00124 0.00049 -0.00075 3.13664 + D71 -3.13366 -0.00002 0.00015 -0.00008 0.00007 -3.13359 + D72 0.00410 -0.00001 0.00003 -0.00014 -0.00011 0.00399 + D73 0.00490 -0.00000 -0.00235 -0.00112 -0.00347 0.00143 + D74 3.11441 0.00003 -0.00463 -0.00074 -0.00536 3.10905 + D75 3.13634 0.00000 -0.00364 0.00041 -0.00324 3.13311 + D76 -0.03733 0.00004 -0.00593 0.00079 -0.00512 -0.04246 + D77 0.01602 0.00001 0.00152 0.00058 0.00211 0.01813 + D78 -3.13960 0.00002 -0.00029 0.00228 0.00199 -3.13761 + D79 -3.11545 0.00001 0.00281 -0.00095 0.00187 -3.11358 + D80 0.01212 0.00002 0.00100 0.00075 0.00175 0.01386 + D81 -0.02322 -0.00000 0.00094 0.00103 0.00197 -0.02125 + D82 3.12312 0.00003 0.00295 0.00049 0.00343 3.12655 + D83 -3.13216 -0.00008 0.00335 0.00055 0.00391 -3.12825 + D84 0.01418 -0.00005 0.00536 0.00001 0.00538 0.01956 + D85 2.11681 0.00003 0.03712 0.01451 0.05163 2.16844 + D86 -1.05721 0.00009 0.03476 0.01494 0.04971 -1.00750 + D87 0.02119 -0.00001 0.00136 -0.00041 0.00095 0.02214 + D88 -3.13108 -0.00001 0.00107 -0.00187 -0.00079 -3.13187 + D89 -3.12513 -0.00004 -0.00063 0.00011 -0.00051 -3.12564 + D90 0.00579 -0.00004 -0.00092 -0.00134 -0.00225 0.00354 + D91 -0.00066 0.00002 -0.00217 -0.00012 -0.00229 -0.00295 + D92 -3.12801 0.00009 -0.00357 0.00331 -0.00027 -3.12828 + D93 -3.13155 0.00002 -0.00189 0.00134 -0.00055 -3.13210 + D94 0.02428 0.00009 -0.00329 0.00477 0.00148 0.02576 + D95 -0.01804 -0.00002 0.00072 0.00004 0.00075 -0.01728 + D96 3.13764 -0.00003 0.00254 -0.00166 0.00088 3.13851 + D97 3.10923 -0.00009 0.00213 -0.00342 -0.00129 3.10794 + D98 -0.01828 -0.00010 0.00396 -0.00513 -0.00117 -0.01945 + D99 1.40301 -0.00002 0.00382 -0.03155 -0.02772 1.37529 + D100 -2.78997 -0.00012 0.00404 -0.03193 -0.02789 -2.81786 + D101 -0.67663 -0.00001 0.00365 -0.03059 -0.02694 -0.70358 + D102 -1.72392 0.00005 0.00238 -0.02801 -0.02563 -1.74955 + D103 0.36629 -0.00004 0.00259 -0.02839 -0.02580 0.34048 + D104 2.47962 0.00006 0.00220 -0.02705 -0.02485 2.45477 + D105 1.51248 -0.00026 -0.01152 -0.00448 -0.01600 1.49648 + D106 -1.64088 -0.00048 -0.01582 -0.00383 -0.01965 -1.66053 + D107 3.09777 -0.00037 0.00061 -0.00048 0.00016 3.09793 + D108 -0.03554 -0.00023 -0.00066 -0.00084 -0.00148 -0.03702 + D109 -0.03277 -0.00015 0.00463 -0.00107 0.00356 -0.02921 + D110 3.11711 -0.00001 0.00336 -0.00143 0.00191 3.11902 + D111 -3.10427 0.00045 -0.00215 0.00208 -0.00005 -3.10432 + D112 0.02926 0.00021 0.00052 -0.00089 -0.00034 0.02892 + D113 0.02621 0.00025 -0.00622 0.00270 -0.00352 0.02269 + D114 -3.12344 0.00001 -0.00355 -0.00027 -0.00382 -3.12726 + D115 0.01087 -0.00014 0.00154 -0.00243 -0.00089 0.00998 + D116 -3.13731 0.00016 -0.00289 0.00104 -0.00186 -3.13917 + D117 -3.13902 -0.00027 0.00281 -0.00207 0.00075 -3.13827 + D118 -0.00402 0.00003 -0.00162 0.00140 -0.00021 -0.00423 + D119 0.00250 -0.00005 0.00172 -0.00090 0.00082 0.00332 + D120 3.13923 -0.00023 0.00494 -0.00309 0.00185 3.14108 + D121 -3.13103 0.00019 -0.00097 0.00207 0.00112 -3.12991 + D122 0.00571 0.00001 0.00225 -0.00011 0.00214 0.00785 + D123 0.01867 0.00033 -0.00611 0.00418 -0.00193 0.01675 + D124 -3.10931 0.00048 -0.01408 0.00851 -0.00557 -3.11488 + D125 -3.11631 0.00002 -0.00167 0.00071 -0.00096 -3.11727 + D126 0.03889 0.00017 -0.00964 0.00503 -0.00461 0.03429 + D127 -0.02522 -0.00023 0.00451 -0.00255 0.00196 -0.02326 + D128 3.10273 -0.00037 0.01252 -0.00690 0.00563 3.10836 + D129 3.12125 -0.00005 0.00129 -0.00036 0.00093 3.12218 + D130 -0.03398 -0.00019 0.00930 -0.00470 0.00460 -0.02938 + D131 1.65861 -0.00004 0.10201 0.00381 0.10582 1.76443 + D132 -2.53680 -0.00011 0.10457 0.00264 0.10720 -2.42959 + D133 -0.43123 0.00002 0.10004 0.00432 0.10435 -0.32687 + D134 -1.46875 0.00012 0.09365 0.00834 0.10200 -1.36675 + D135 0.61903 0.00004 0.09621 0.00717 0.10338 0.72241 + D136 2.72460 0.00018 0.09168 0.00884 0.10053 2.82513 + Item Value Threshold Converged? + Maximum Force 0.002833 0.000450 NO + RMS Force 0.000364 0.000300 NO + Maximum Displacement 0.229345 0.001800 NO + RMS Displacement 0.054739 0.001200 NO + Predicted change in Energy=-1.163414D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.681648 -1.732016 2.425067 + 2 6 0 1.679677 -2.671738 2.656160 + 3 6 0 2.600355 -2.964011 1.659730 + 4 6 0 2.533614 -2.337896 0.415516 + 5 6 0 1.528395 -1.400079 0.223008 + 6 6 0 0.604077 -1.077338 1.201107 + 7 1 0 -0.036423 -1.491625 3.200316 + 8 1 0 1.740454 -3.174627 3.614660 + 9 1 0 3.386321 -3.692410 1.821690 + 10 1 0 -0.152088 -0.322044 1.038285 + 11 53 0 1.451163 -0.460227 -1.694852 + 12 6 0 3.523077 -2.689776 -0.685372 + 13 8 0 3.300271 -2.104918 -1.791833 + 14 8 0 4.425657 -3.490865 -0.440656 + 15 6 0 -0.080594 0.881029 -1.144704 + 16 6 0 -1.393302 0.621986 -1.121802 + 17 6 0 -2.323222 1.651388 -0.591458 + 18 6 0 -3.482729 2.014169 -1.280108 + 19 6 0 -2.031341 2.258220 0.631375 + 20 6 0 -4.328584 2.982654 -0.757046 + 21 1 0 -3.719237 1.543747 -2.228175 + 22 6 0 -2.883201 3.223982 1.154767 + 23 1 0 -1.141963 1.960818 1.177352 + 24 6 0 -4.032928 3.587338 0.462251 + 25 1 0 -5.222841 3.264767 -1.301705 + 26 1 0 -2.651152 3.685661 2.108178 + 27 1 0 -4.700488 4.337402 0.872070 + 28 6 0 -4.742787 -1.298045 -1.275284 + 29 6 0 -3.496589 -1.131630 -0.681439 + 30 6 0 -3.377543 -1.176663 0.707590 + 31 6 0 -4.507863 -1.362077 1.489583 + 32 6 0 -5.769237 -1.532035 0.910634 + 33 6 0 -5.865178 -1.507020 -0.479875 + 34 1 0 -4.844278 -1.256417 -2.354172 + 35 1 0 -2.407495 -1.061793 1.178888 + 36 1 0 -4.407538 -1.386786 2.570315 + 37 1 0 -6.832882 -1.639527 -0.953162 + 38 16 0 -2.059841 -0.914617 -1.720474 + 39 1 0 0.299967 1.857409 -0.873483 + 40 6 0 -6.987807 -1.714981 1.772348 + 41 1 0 -7.325137 -0.751504 2.168298 + 42 1 0 -7.813260 -2.150568 1.205318 + 43 1 0 -6.773493 -2.362042 2.626767 + 44 16 0 3.726951 3.131695 -1.402107 + 45 6 0 3.297562 2.417049 0.157042 + 46 6 0 4.086597 1.413135 0.751789 + 47 6 0 2.166237 2.822247 0.887488 + 48 6 0 3.783735 0.882613 2.000764 + 49 1 0 4.960175 1.048410 0.220281 + 50 6 0 1.863516 2.282500 2.133696 + 51 1 0 1.514172 3.584126 0.469993 + 52 6 0 2.671039 1.311814 2.725978 + 53 1 0 4.426108 0.110524 2.417318 + 54 1 0 0.976356 2.631041 2.657682 + 55 6 0 2.363666 0.760862 4.092658 + 56 1 0 2.675664 1.457549 4.878888 + 57 1 0 1.290810 0.583856 4.218638 + 58 1 0 2.883688 -0.185034 4.265346 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1368061 0.0683379 0.0628755 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5049.9810850867 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5049.9249466431 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5049.9156703028 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.05D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 7.06D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999685 0.024947 0.000439 -0.002619 Ang= 2.88 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72825987. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 4891. + Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 4914 4747. + Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 4891. + Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2795 2756. + Error on total polarization charges = 0.06476 + SCF Done: E(RwB97XD) = -8986.06149904 A.U. after 17 cycles + NFock= 17 Conv=0.22D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.82 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000208242 -0.000069013 0.000010466 + 2 6 -0.000008787 0.000050320 -0.000033346 + 3 6 -0.000122308 -0.000050376 -0.000049115 + 4 6 -0.000221235 0.000110348 0.000323900 + 5 6 0.000117943 -0.000382146 -0.000384909 + 6 6 0.000836228 0.000265449 0.000463192 + 7 1 -0.000127758 0.000081567 0.000054457 + 8 1 0.000086632 0.000040838 -0.000011823 + 9 1 0.000008627 0.000003431 -0.000070459 + 10 1 -0.000757091 0.000294562 -0.000063558 + 11 53 0.000330618 -0.000747204 0.000385738 + 12 6 -0.000782483 0.000344177 -0.000464985 + 13 8 0.000258981 -0.000000559 0.000086316 + 14 8 0.000295490 -0.000183523 -0.000041179 + 15 6 0.000187627 -0.000563147 -0.000517174 + 16 6 -0.000323477 0.000096813 -0.000217244 + 17 6 -0.000033319 -0.000016504 -0.000131008 + 18 6 -0.000052956 0.000183214 -0.000088767 + 19 6 0.000093137 0.000221800 0.000099340 + 20 6 0.000029843 -0.000102990 -0.000008822 + 21 1 0.000026556 0.000003347 0.000013756 + 22 6 -0.000099706 -0.000034115 0.000030858 + 23 1 -0.000145515 0.000169160 0.000017667 + 24 6 0.000066430 -0.000037858 0.000028008 + 25 1 0.000016474 0.000015314 -0.000015037 + 26 1 0.000022691 0.000033246 -0.000010410 + 27 1 -0.000004559 0.000010572 -0.000004112 + 28 6 -0.000033234 0.000053336 0.000064485 + 29 6 0.000254767 -0.000206961 0.000476247 + 30 6 -0.000038660 -0.000232049 0.000003916 + 31 6 0.000071259 -0.000015831 -0.000176443 + 32 6 0.000106256 -0.000094617 0.000096285 + 33 6 0.000106751 0.000050355 -0.000138347 + 34 1 -0.000036227 -0.000054018 0.000007212 + 35 1 -0.000131081 -0.000049818 -0.000285922 + 36 1 0.000037009 -0.000003484 -0.000026486 + 37 1 -0.000045616 -0.000035735 -0.000019726 + 38 16 0.000438315 0.000242597 0.000246622 + 39 1 0.000284605 0.000348265 0.000088421 + 40 6 -0.000157459 -0.000035902 0.000092149 + 41 1 -0.000021873 0.000102935 -0.000011386 + 42 1 0.000042698 0.000052091 0.000019271 + 43 1 0.000011282 0.000004841 -0.000074115 + 44 16 -0.001041037 0.000793471 0.000763472 + 45 6 0.002102078 -0.001512917 -0.000205971 + 46 6 -0.000472849 0.000445727 -0.000726220 + 47 6 -0.000705304 0.000743261 0.000258200 + 48 6 -0.000822987 -0.000084187 0.000137050 + 49 1 0.000092094 -0.000090376 -0.000047842 + 50 6 -0.000551354 0.000785988 -0.000691797 + 51 1 -0.000048638 -0.000076166 -0.000028074 + 52 6 0.000862856 -0.001542658 0.000200886 + 53 1 0.000011276 0.000036148 -0.000049534 + 54 1 0.000062057 0.000010417 -0.000000682 + 55 6 -0.000922903 0.000102439 0.000572193 + 56 1 -0.000072266 0.000149303 0.000147756 + 57 1 0.000773332 0.000186216 0.000062640 + 58 1 -0.000061468 0.000190605 -0.000156008 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002102078 RMS 0.000377027 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003181648 RMS 0.000379822 + Search for a local minimum. + Step number 39 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 31 34 32 37 38 + 39 + DE= -8.69D-05 DEPred=-1.16D-04 R= 7.47D-01 + TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 1.5068D+00 8.8242D-01 + Trust test= 7.47D-01 RLast= 2.94D-01 DXMaxT set to 8.96D-01 + ITU= 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 + ITU= 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00003 0.00079 0.00145 0.00340 0.00562 + Eigenvalues --- 0.00828 0.00860 0.01019 0.01466 0.01478 + Eigenvalues --- 0.01591 0.01645 0.01712 0.01748 0.01775 + Eigenvalues --- 0.01783 0.01793 0.01803 0.01840 0.01893 + Eigenvalues --- 0.01970 0.02083 0.02092 0.02119 0.02160 + Eigenvalues --- 0.02250 0.02285 0.02341 0.02380 0.02400 + Eigenvalues --- 0.02430 0.02506 0.02560 0.02572 0.02593 + Eigenvalues --- 0.02645 0.02672 0.02718 0.02727 0.02806 + Eigenvalues --- 0.02873 0.02905 0.02913 0.02978 0.03012 + Eigenvalues --- 0.03034 0.03771 0.04260 0.05240 0.05585 + Eigenvalues --- 0.05610 0.05764 0.05802 0.07057 0.08443 + Eigenvalues --- 0.09780 0.10297 0.10738 0.10846 0.11070 + Eigenvalues --- 0.11279 0.11348 0.11364 0.11460 0.11617 + Eigenvalues --- 0.11781 0.11798 0.11912 0.12059 0.12110 + Eigenvalues --- 0.12156 0.12203 0.12207 0.12365 0.12554 + Eigenvalues --- 0.12592 0.12689 0.13298 0.13981 0.14275 + Eigenvalues --- 0.14356 0.14526 0.14732 0.15221 0.16196 + Eigenvalues --- 0.17103 0.17143 0.17406 0.17992 0.18214 + Eigenvalues --- 0.18709 0.18914 0.19177 0.19308 0.19347 + Eigenvalues --- 0.19426 0.19521 0.19534 0.19701 0.19844 + Eigenvalues --- 0.20639 0.21309 0.22045 0.23001 0.23642 + Eigenvalues --- 0.24576 0.26354 0.26669 0.27109 0.28289 + Eigenvalues --- 0.28931 0.29496 0.30667 0.32384 0.32657 + Eigenvalues --- 0.33264 0.33633 0.33951 0.34066 0.34176 + Eigenvalues --- 0.34645 0.34715 0.35390 0.35672 0.35742 + Eigenvalues --- 0.35776 0.35850 0.36007 0.36020 0.36032 + Eigenvalues --- 0.36069 0.36140 0.36145 0.36191 0.36259 + Eigenvalues --- 0.36283 0.36357 0.36559 0.36686 0.37246 + Eigenvalues --- 0.37459 0.38344 0.40386 0.41513 0.41865 + Eigenvalues --- 0.42182 0.42281 0.42658 0.42880 0.44500 + Eigenvalues --- 0.46598 0.47032 0.47172 0.47601 0.47815 + Eigenvalues --- 0.47887 0.48038 0.48246 0.50691 0.51285 + Eigenvalues --- 0.51631 0.51792 0.54363 0.58976 0.67158 + Eigenvalues --- 0.78076 0.88165 1.77093 + Eigenvalue 1 is 2.83D-05 Eigenvector: + D99 D100 D102 D101 D103 + 1 0.41747 0.41058 0.40956 0.40667 0.40267 + D104 D32 D30 D31 D135 + 1 0.39877 -0.01642 -0.01293 -0.01221 0.01220 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 + RFO step: Lambda=-2.47170910D-04. + DidBck=T Rises=F RFO-DIIS coefs: 0.74392 0.99288 -0.32881 -0.40799 + Iteration 1 RMS(Cart)= 0.04269800 RMS(Int)= 0.00040976 + Iteration 2 RMS(Cart)= 0.00085229 RMS(Int)= 0.00005756 + Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00005756 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62702 0.00011 -0.00011 0.00006 -0.00004 2.62698 + R2 2.62713 0.00008 0.00039 -0.00013 0.00026 2.62739 + R3 2.04791 0.00013 -0.00010 -0.00003 -0.00013 2.04778 + R4 2.62253 0.00008 0.00034 -0.00026 0.00008 2.62261 + R5 2.04869 -0.00001 0.00005 -0.00007 -0.00002 2.04867 + R6 2.63516 -0.00019 -0.00023 -0.00002 -0.00025 2.63492 + R7 2.04801 -0.00001 0.00001 0.00006 0.00007 2.04808 + R8 2.62327 -0.00068 0.00065 -0.00038 0.00027 2.62354 + R9 2.87513 0.00013 0.00057 -0.00064 -0.00007 2.87506 + R10 2.61521 0.00049 -0.00164 0.00145 -0.00019 2.61502 + R11 4.03866 -0.00033 -0.00217 0.00319 0.00102 4.03968 + R12 2.04297 0.00064 -0.00106 0.00139 0.00034 2.04331 + R13 3.98544 -0.00023 -0.00212 0.00150 -0.00063 3.98482 + R14 8.05449 -0.00058 0.00483 0.00855 0.01338 8.06788 + R15 2.40223 -0.00014 0.00009 0.00055 0.00063 2.40286 + R16 2.32696 0.00030 -0.00010 -0.00017 -0.00027 2.32669 + R17 2.52887 -0.00016 0.00004 -0.00012 -0.00008 2.52878 + R18 2.04554 0.00044 -0.00101 0.00082 -0.00019 2.04536 + R19 2.80654 0.00043 0.00001 -0.00001 -0.00001 2.80653 + R20 3.36129 -0.00029 -0.00102 0.00026 -0.00076 3.36053 + R21 2.63907 0.00011 -0.00020 0.00019 -0.00001 2.63906 + R22 2.63802 0.00031 -0.00012 0.00027 0.00016 2.63818 + R23 2.62327 -0.00008 0.00011 -0.00009 0.00002 2.62329 + R24 2.04934 -0.00003 0.00005 -0.00005 -0.00001 2.04933 + R25 2.62686 -0.00002 -0.00020 0.00004 -0.00016 2.62669 + R26 2.05062 -0.00018 0.00021 -0.00009 0.00013 2.05075 + R27 2.63191 -0.00003 -0.00007 0.00012 0.00005 2.63196 + R28 2.04923 -0.00000 -0.00001 0.00001 -0.00001 2.04923 + R29 2.62766 -0.00012 0.00018 -0.00017 0.00002 2.62767 + R30 2.04927 0.00002 -0.00004 0.00007 0.00003 2.04930 + R31 2.04945 0.00001 -0.00002 0.00003 0.00001 2.04946 + R32 2.62757 -0.00001 0.00006 -0.00019 -0.00013 2.62745 + R33 2.62944 -0.00007 0.00000 0.00024 0.00024 2.62969 + R34 2.04931 0.00001 0.00005 0.00003 0.00008 2.04939 + R35 2.63588 -0.00049 0.00081 -0.00088 -0.00007 2.63581 + R36 3.37565 -0.00018 -0.00050 0.00048 -0.00002 3.37563 + R37 2.62088 -0.00017 0.00023 -0.00040 -0.00017 2.62071 + R38 2.04956 -0.00019 0.00084 -0.00085 -0.00001 2.04955 + R39 2.64233 0.00003 -0.00006 0.00009 0.00004 2.64237 + R40 2.05160 -0.00001 -0.00004 0.00004 -0.00001 2.05159 + R41 2.63435 0.00011 -0.00029 0.00015 -0.00014 2.63421 + R42 2.84147 0.00014 -0.00021 0.00025 0.00003 2.84150 + R43 2.05104 0.00005 -0.00003 0.00006 0.00004 2.05107 + R44 2.06910 0.00010 -0.00030 0.00030 -0.00000 2.06910 + R45 2.06373 -0.00006 0.00020 -0.00017 0.00003 2.06376 + R46 2.06547 -0.00006 0.00011 -0.00014 -0.00003 2.06544 + R47 3.34115 -0.00050 0.00200 -0.00132 0.00067 3.34182 + R48 2.66186 -0.00064 0.00107 -0.00163 -0.00057 2.66129 + R49 2.65749 0.00077 -0.00116 0.00181 0.00064 2.65813 + R50 2.62741 0.00069 -0.00020 0.00093 0.00073 2.62814 + R51 2.05160 0.00014 -0.00024 0.00021 -0.00003 2.05158 + R52 2.62937 -0.00040 0.00023 -0.00082 -0.00059 2.62878 + R53 2.05272 -0.00002 0.00022 -0.00015 0.00008 2.05280 + R54 2.63767 0.00011 0.00005 -0.00060 -0.00055 2.63712 + R55 2.05475 -0.00004 -0.00005 -0.00002 -0.00007 2.05468 + R56 2.63556 0.00093 -0.00110 0.00174 0.00064 2.63620 + R57 2.05546 -0.00003 0.00020 -0.00007 0.00013 2.05559 + R58 2.84455 0.00059 -0.00106 0.00135 0.00029 2.84484 + R59 2.07084 0.00012 -0.00025 0.00029 0.00004 2.07088 + R60 2.06856 -0.00067 0.00065 -0.00026 0.00038 2.06894 + R61 2.06574 -0.00024 0.00110 -0.00134 -0.00024 2.06550 + A1 2.09988 -0.00001 -0.00001 0.00052 0.00051 2.10039 + A2 2.10218 0.00007 -0.00033 0.00011 -0.00022 2.10196 + A3 2.08103 -0.00006 0.00033 -0.00063 -0.00029 2.08074 + A4 2.09358 0.00005 0.00010 -0.00026 -0.00016 2.09342 + A5 2.09530 -0.00001 -0.00008 0.00016 0.00007 2.09538 + A6 2.09430 -0.00004 -0.00001 0.00010 0.00009 2.09439 + A7 2.11101 -0.00011 -0.00020 -0.00001 -0.00020 2.11081 + A8 2.11224 0.00013 -0.00062 0.00135 0.00073 2.11297 + A9 2.05989 -0.00002 0.00082 -0.00135 -0.00053 2.05935 + A10 2.05074 0.00019 -0.00037 0.00065 0.00027 2.05101 + A11 2.10673 0.00062 0.00085 -0.00150 -0.00066 2.10607 + A12 2.12567 -0.00081 -0.00047 0.00084 0.00036 2.12603 + A13 2.14503 0.00017 0.00073 -0.00063 0.00010 2.14513 + A14 2.03500 -0.00112 -0.00213 0.00055 -0.00158 2.03342 + A15 2.10313 0.00096 0.00132 0.00017 0.00149 2.10463 + A16 2.06594 -0.00028 -0.00024 -0.00028 -0.00052 2.06541 + A17 2.09512 0.00004 0.00088 -0.00093 -0.00007 2.09505 + A18 2.12192 0.00024 -0.00071 0.00131 0.00058 2.12250 + A19 1.64269 0.00060 -0.00583 0.00052 -0.00513 1.63756 + A20 1.86468 -0.00095 -0.00175 -0.00499 -0.00744 1.85724 + A21 1.40396 -0.00151 -0.01710 -0.02248 -0.03959 1.36437 + A22 1.99261 0.00007 -0.00012 0.00037 0.00025 1.99285 + A23 2.07528 0.00010 -0.00060 0.00093 0.00033 2.07561 + A24 2.21525 -0.00017 0.00071 -0.00130 -0.00059 2.21466 + A25 2.20658 -0.00034 -0.00117 0.00251 0.00132 2.20789 + A26 1.96455 0.00019 0.00011 -0.00016 -0.00008 1.96447 + A27 2.11202 0.00015 0.00119 -0.00238 -0.00122 2.11080 + A28 2.07847 0.00050 -0.00143 0.00000 -0.00142 2.07705 + A29 2.12828 -0.00093 0.00004 -0.00076 -0.00072 2.12756 + A30 2.07640 0.00043 0.00138 0.00077 0.00215 2.07855 + A31 2.12215 -0.00029 0.00117 0.00078 0.00194 2.12408 + A32 2.07509 0.00051 -0.00118 -0.00060 -0.00178 2.07331 + A33 2.08590 -0.00023 0.00001 -0.00017 -0.00017 2.08573 + A34 2.09594 0.00009 0.00002 -0.00005 -0.00003 2.09592 + A35 2.09380 -0.00006 0.00009 0.00045 0.00054 2.09434 + A36 2.09342 -0.00003 -0.00012 -0.00040 -0.00051 2.09291 + A37 2.09867 0.00006 0.00008 0.00017 0.00026 2.09893 + A38 2.08629 0.00010 -0.00016 0.00008 -0.00008 2.08621 + A39 2.09813 -0.00016 0.00008 -0.00027 -0.00019 2.09794 + A40 2.09836 0.00005 -0.00003 0.00013 0.00010 2.09846 + A41 2.08832 -0.00001 -0.00008 -0.00001 -0.00009 2.08823 + A42 2.09650 -0.00004 0.00011 -0.00012 -0.00001 2.09649 + A43 2.09524 0.00002 -0.00003 -0.00010 -0.00013 2.09511 + A44 2.08942 -0.00000 0.00002 0.00005 0.00007 2.08948 + A45 2.09849 -0.00002 0.00000 0.00006 0.00006 2.09856 + A46 2.09218 0.00000 -0.00005 0.00004 -0.00002 2.09216 + A47 2.09489 -0.00000 0.00003 -0.00003 -0.00001 2.09488 + A48 2.09611 0.00000 0.00003 -0.00000 0.00003 2.09613 + A49 2.09069 -0.00008 0.00023 -0.00047 -0.00024 2.09045 + A50 2.09923 0.00007 -0.00006 0.00052 0.00046 2.09969 + A51 2.09322 0.00001 -0.00018 -0.00003 -0.00022 2.09301 + A52 2.09201 0.00011 -0.00011 0.00012 0.00000 2.09201 + A53 2.07943 0.00040 -0.00308 0.00237 -0.00071 2.07871 + A54 2.11124 -0.00052 0.00313 -0.00245 0.00068 2.11191 + A55 2.09007 0.00008 -0.00046 0.00064 0.00018 2.09024 + A56 2.10093 -0.00030 0.00214 -0.00244 -0.00031 2.10062 + A57 2.09217 0.00022 -0.00168 0.00180 0.00012 2.09229 + A58 2.11531 -0.00001 0.00035 -0.00039 -0.00004 2.11527 + A59 2.08175 -0.00004 0.00005 -0.00009 -0.00005 2.08171 + A60 2.08606 0.00005 -0.00039 0.00047 0.00007 2.08614 + A61 2.06338 -0.00008 0.00001 -0.00018 -0.00017 2.06321 + A62 2.10433 0.00008 0.00018 0.00002 0.00021 2.10453 + A63 2.11536 -0.00000 -0.00014 0.00011 -0.00003 2.11533 + A64 2.11458 -0.00002 -0.00002 0.00028 0.00025 2.11483 + A65 2.08089 -0.00000 -0.00013 -0.00020 -0.00033 2.08056 + A66 2.08763 0.00002 0.00013 -0.00006 0.00007 2.08770 + A67 1.78296 -0.00018 0.00190 -0.00054 0.00136 1.78432 + A68 1.92821 -0.00001 0.00086 -0.00046 0.00039 1.92861 + A69 1.94285 0.00004 -0.00042 0.00032 -0.00011 1.94274 + A70 1.94026 -0.00005 -0.00023 -0.00003 -0.00026 1.94000 + A71 1.88165 -0.00004 0.00033 -0.00050 -0.00017 1.88148 + A72 1.87408 0.00003 0.00018 0.00010 0.00028 1.87436 + A73 1.89438 0.00002 -0.00069 0.00057 -0.00012 1.89425 + A74 1.14863 -0.00318 -0.00368 0.01895 0.01527 1.16390 + A75 2.12277 0.00142 -0.00360 0.00390 0.00029 2.12306 + A76 2.13762 -0.00162 0.00430 -0.00418 0.00011 2.13773 + A77 2.02270 0.00021 -0.00071 0.00028 -0.00046 2.02224 + A78 2.12847 -0.00018 0.00062 -0.00033 0.00029 2.12876 + A79 2.07539 0.00011 -0.00063 0.00070 0.00007 2.07546 + A80 2.07930 0.00007 0.00001 -0.00037 -0.00035 2.07895 + A81 2.12759 0.00002 0.00040 -0.00009 0.00031 2.12790 + A82 2.07759 -0.00004 0.00039 -0.00032 0.00007 2.07766 + A83 2.07797 0.00002 -0.00078 0.00039 -0.00039 2.07759 + A84 2.12122 0.00021 -0.00060 0.00070 0.00009 2.12132 + A85 2.07876 -0.00014 0.00053 -0.00066 -0.00013 2.07862 + A86 2.08318 -0.00006 0.00006 -0.00001 0.00005 2.08323 + A87 2.12278 -0.00003 0.00022 -0.00013 0.00009 2.12287 + A88 2.07672 0.00002 -0.00055 0.00036 -0.00020 2.07652 + A89 2.08368 0.00001 0.00035 -0.00024 0.00011 2.08379 + A90 2.04310 -0.00024 0.00026 -0.00053 -0.00029 2.04281 + A91 2.11995 0.00092 0.00014 0.00134 0.00145 2.12141 + A92 2.12009 -0.00069 -0.00026 -0.00087 -0.00116 2.11893 + A93 1.93968 0.00005 0.00117 -0.00086 0.00031 1.93999 + A94 1.94316 0.00034 -0.00057 0.00141 0.00083 1.94398 + A95 1.94228 -0.00014 -0.00091 -0.00010 -0.00101 1.94127 + A96 1.87473 -0.00035 0.00111 -0.00167 -0.00056 1.87417 + A97 1.87689 0.00005 0.00071 -0.00003 0.00068 1.87757 + A98 1.88404 0.00003 -0.00146 0.00122 -0.00025 1.88379 + D1 -0.00526 -0.00005 0.00144 -0.00292 -0.00148 -0.00674 + D2 3.13404 -0.00002 0.00110 -0.00161 -0.00051 3.13353 + D3 -3.13268 -0.00011 0.00205 -0.00281 -0.00076 -3.13344 + D4 0.00662 -0.00008 0.00171 -0.00151 0.00021 0.00683 + D5 0.01622 -0.00002 -0.00081 0.00109 0.00028 0.01649 + D6 -3.10364 -0.00019 0.00515 -0.00422 0.00093 -3.10271 + D7 -3.13938 0.00004 -0.00142 0.00099 -0.00043 -3.13981 + D8 0.02395 -0.00013 0.00454 -0.00432 0.00022 0.02417 + D9 -0.01235 0.00009 -0.00107 0.00203 0.00096 -0.01139 + D10 3.13993 0.00002 -0.00072 0.00267 0.00194 -3.14131 + D11 3.13154 0.00006 -0.00073 0.00072 -0.00001 3.13153 + D12 0.00063 -0.00001 -0.00038 0.00136 0.00098 0.00161 + D13 0.01799 -0.00005 0.00008 0.00065 0.00074 0.01873 + D14 -3.11280 -0.00007 0.00084 0.00183 0.00267 -3.11014 + D15 -3.13398 0.00002 -0.00026 0.00005 -0.00021 -3.13419 + D16 0.01842 -0.00000 0.00049 0.00123 0.00172 0.02013 + D17 -0.00664 -0.00003 0.00056 -0.00256 -0.00201 -0.00864 + D18 -3.14024 -0.00014 0.00900 -0.01436 -0.00535 3.13759 + D19 3.12403 0.00000 -0.00019 -0.00377 -0.00396 3.12007 + D20 -0.00958 -0.00011 0.00825 -0.01556 -0.00731 -0.01689 + D21 3.07176 0.00024 -0.00624 0.01075 0.00451 3.07627 + D22 -0.06008 -0.00012 -0.00419 0.00959 0.00540 -0.05468 + D23 -0.05856 0.00021 -0.00546 0.01198 0.00652 -0.05204 + D24 3.09279 -0.00015 -0.00341 0.01082 0.00741 3.10020 + D25 -0.01029 0.00006 -0.00020 0.00171 0.00151 -0.00878 + D26 3.10922 0.00022 -0.00624 0.00708 0.00084 3.11006 + D27 3.12301 0.00016 -0.00897 0.01395 0.00498 3.12799 + D28 -0.04067 0.00033 -0.01501 0.01932 0.00431 -0.03636 + D29 -3.03966 0.00052 -0.00618 0.00808 0.00188 -3.03777 + D30 -1.62161 -0.00091 -0.02567 -0.01540 -0.04106 -1.66268 + D31 0.10972 0.00041 0.00204 -0.00341 -0.00137 0.10834 + D32 1.52776 -0.00101 -0.01745 -0.02688 -0.04432 1.48344 + D33 -1.43620 -0.00007 -0.00400 0.00655 0.00288 -1.43332 + D34 1.71411 -0.00022 -0.01031 0.01050 0.00053 1.71464 + D35 2.98991 0.00102 -0.00170 0.01227 0.01024 3.00015 + D36 -0.14296 0.00087 -0.00800 0.01622 0.00789 -0.13508 + D37 -0.26925 -0.00019 -0.00804 0.02960 0.02160 -0.24765 + D38 1.32669 0.00015 -0.01837 0.02424 0.00583 1.33252 + D39 3.04787 0.00014 -0.01001 0.00497 -0.00503 3.04284 + D40 -0.10266 0.00033 -0.01044 0.00715 -0.00329 -0.10595 + D41 -0.10312 0.00031 -0.00322 0.00072 -0.00249 -0.10561 + D42 3.02953 0.00049 -0.00365 0.00290 -0.00075 3.02878 + D43 2.30922 -0.00003 0.01904 -0.00829 0.01075 2.31997 + D44 -0.84265 0.00002 0.01666 -0.00750 0.00916 -0.83350 + D45 -0.82370 -0.00020 0.01947 -0.01040 0.00907 -0.81463 + D46 2.30761 -0.00016 0.01709 -0.00961 0.00748 2.31509 + D47 2.60046 -0.00092 0.01373 -0.00742 0.00631 2.60677 + D48 -0.55007 -0.00073 0.01328 -0.00524 0.00804 -0.54203 + D49 -3.13899 0.00004 -0.00254 0.00002 -0.00254 -3.14153 + D50 -0.00487 0.00002 -0.00228 0.00015 -0.00215 -0.00702 + D51 0.01295 -0.00001 -0.00015 -0.00078 -0.00093 0.01202 + D52 -3.13612 -0.00003 0.00011 -0.00065 -0.00054 -3.13665 + D53 -3.14018 -0.00001 0.00168 0.00048 0.00215 -3.13803 + D54 -0.01345 -0.00004 0.00202 -0.00080 0.00121 -0.01224 + D55 -0.00865 0.00003 -0.00066 0.00127 0.00061 -0.00805 + D56 3.11808 0.00001 -0.00032 -0.00001 -0.00033 3.11774 + D57 -0.01131 -0.00000 0.00044 0.00011 0.00055 -0.01076 + D58 3.13285 -0.00002 0.00084 -0.00052 0.00032 3.13317 + D59 3.13776 0.00001 0.00018 -0.00002 0.00015 3.13791 + D60 -0.00127 -0.00000 0.00058 -0.00065 -0.00007 -0.00134 + D61 0.00268 -0.00003 0.00118 -0.00109 0.00009 0.00277 + D62 3.13538 0.00000 0.00019 -0.00028 -0.00009 3.13529 + D63 -3.12395 -0.00001 0.00085 0.00020 0.00104 -3.12291 + D64 0.00875 0.00003 -0.00015 0.00101 0.00086 0.00961 + D65 0.00526 0.00001 0.00008 0.00007 0.00016 0.00542 + D66 -3.13232 -0.00001 0.00011 0.00015 0.00027 -3.13205 + D67 -3.13891 0.00002 -0.00032 0.00070 0.00039 -3.13852 + D68 0.00670 0.00001 -0.00029 0.00078 0.00050 0.00719 + D69 -0.00094 0.00001 -0.00089 0.00041 -0.00048 -0.00142 + D70 3.13664 0.00002 -0.00092 0.00034 -0.00059 3.13605 + D71 -3.13359 -0.00002 0.00011 -0.00040 -0.00029 -3.13388 + D72 0.00399 -0.00001 0.00008 -0.00048 -0.00040 0.00358 + D73 0.00143 0.00008 -0.00137 -0.00082 -0.00219 -0.00077 + D74 3.10905 0.00013 -0.00364 0.00024 -0.00338 3.10567 + D75 3.13311 0.00004 -0.00265 0.00054 -0.00211 3.13099 + D76 -0.04246 0.00009 -0.00492 0.00161 -0.00330 -0.04576 + D77 0.01813 -0.00002 0.00072 0.00069 0.00141 0.01954 + D78 -3.13761 -0.00003 -0.00095 0.00212 0.00117 -3.13644 + D79 -3.11358 0.00002 0.00199 -0.00067 0.00133 -3.11225 + D80 0.01386 0.00001 0.00032 0.00076 0.00109 0.01495 + D81 -0.02125 -0.00009 0.00053 0.00029 0.00081 -0.02045 + D82 3.12655 -0.00001 0.00168 0.00096 0.00265 3.12920 + D83 -3.12825 -0.00015 0.00292 -0.00089 0.00205 -3.12620 + D84 0.01956 -0.00008 0.00408 -0.00022 0.00388 0.02344 + D85 2.16844 -0.00023 0.03163 0.00220 0.03382 2.20227 + D86 -1.00750 -0.00017 0.02928 0.00332 0.03261 -0.97490 + D87 0.02214 0.00002 0.00102 0.00038 0.00140 0.02354 + D88 -3.13187 0.00006 0.00125 -0.00074 0.00051 -3.13136 + D89 -3.12564 -0.00006 -0.00013 -0.00031 -0.00043 -3.12606 + D90 0.00354 -0.00002 0.00010 -0.00143 -0.00132 0.00222 + D91 -0.00295 0.00004 -0.00166 -0.00050 -0.00216 -0.00512 + D92 -3.12828 0.00007 -0.00461 0.00221 -0.00240 -3.13068 + D93 -3.13210 0.00000 -0.00189 0.00062 -0.00127 -3.13337 + D94 0.02576 0.00003 -0.00484 0.00333 -0.00151 0.02425 + D95 -0.01728 -0.00004 0.00078 -0.00003 0.00075 -0.01653 + D96 3.13851 -0.00003 0.00246 -0.00147 0.00099 3.13950 + D97 3.10794 -0.00007 0.00375 -0.00276 0.00099 3.10893 + D98 -0.01945 -0.00006 0.00543 -0.00420 0.00123 -0.01822 + D99 1.37529 -0.00001 0.01588 -0.00598 0.00990 1.38519 + D100 -2.81786 -0.00003 0.01658 -0.00671 0.00987 -2.80799 + D101 -0.70358 -0.00001 0.01524 -0.00579 0.00946 -0.69412 + D102 -1.74955 0.00002 0.01284 -0.00318 0.00965 -1.73990 + D103 0.34048 0.00000 0.01354 -0.00392 0.00963 0.35011 + D104 2.45477 0.00002 0.01221 -0.00299 0.00921 2.46398 + D105 1.49648 -0.00120 -0.00424 -0.02355 -0.02778 1.46869 + D106 -1.66053 -0.00058 -0.00793 -0.02358 -0.03151 -1.69204 + D107 3.09793 0.00052 -0.00084 -0.00084 -0.00163 3.09630 + D108 -0.03702 0.00036 -0.00122 -0.00198 -0.00317 -0.04019 + D109 -0.02921 -0.00005 0.00264 -0.00077 0.00186 -0.02735 + D110 3.11902 -0.00021 0.00225 -0.00191 0.00032 3.11934 + D111 -3.10432 -0.00036 -0.00042 0.00321 0.00283 -3.10149 + D112 0.02892 -0.00038 0.00156 0.00006 0.00165 0.03057 + D113 0.02269 0.00024 -0.00391 0.00322 -0.00069 0.02200 + D114 -3.12726 0.00022 -0.00193 0.00006 -0.00187 -3.12913 + D115 0.00998 -0.00019 0.00168 -0.00379 -0.00211 0.00787 + D116 -3.13917 0.00000 -0.00184 0.00044 -0.00140 -3.14057 + D117 -3.13827 -0.00003 0.00207 -0.00264 -0.00056 -3.13883 + D118 -0.00423 0.00016 -0.00145 0.00159 0.00014 -0.00409 + D119 0.00332 -0.00020 0.00092 -0.00120 -0.00027 0.00306 + D120 3.14108 -0.00016 0.00354 -0.00392 -0.00037 3.14071 + D121 -3.12991 -0.00018 -0.00107 0.00196 0.00091 -3.12900 + D122 0.00785 -0.00014 0.00156 -0.00076 0.00081 0.00865 + D123 0.01675 0.00023 -0.00467 0.00572 0.00105 0.01780 + D124 -3.11488 0.00029 -0.01164 0.01255 0.00090 -3.11397 + D125 -3.11727 0.00004 -0.00114 0.00148 0.00034 -3.11693 + D126 0.03429 0.00009 -0.00811 0.00831 0.00019 0.03448 + D127 -0.02326 -0.00004 0.00339 -0.00328 0.00011 -0.02315 + D128 3.10836 -0.00009 0.01036 -0.01009 0.00027 3.10863 + D129 3.12218 -0.00007 0.00076 -0.00055 0.00022 3.12240 + D130 -0.02938 -0.00012 0.00773 -0.00736 0.00038 -0.02900 + D131 1.76443 -0.00004 0.04983 -0.01091 0.03892 1.80335 + D132 -2.42959 -0.00022 0.05164 -0.01266 0.03897 -2.39062 + D133 -0.32687 -0.00004 0.04875 -0.01022 0.03853 -0.28834 + D134 -1.36675 0.00002 0.04254 -0.00378 0.03876 -1.32800 + D135 0.72241 -0.00017 0.04434 -0.00553 0.03881 0.76122 + D136 2.82513 0.00002 0.04145 -0.00309 0.03837 2.86350 + Item Value Threshold Converged? + Maximum Force 0.003182 0.000450 NO + RMS Force 0.000380 0.000300 NO + Maximum Displacement 0.159633 0.001800 NO + RMS Displacement 0.043027 0.001200 NO + Predicted change in Energy=-7.119301D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.703733 -1.616075 2.484584 + 2 6 0 1.702717 -2.542762 2.759831 + 3 6 0 2.617939 -2.887766 1.775248 + 4 6 0 2.545030 -2.327318 0.500586 + 5 6 0 1.540141 -1.398892 0.264704 + 6 6 0 0.620324 -1.025360 1.228726 + 7 1 0 -0.010421 -1.335268 3.249699 + 8 1 0 1.767976 -2.994924 3.742983 + 9 1 0 3.403826 -3.608242 1.969957 + 10 1 0 -0.136315 -0.278670 1.030985 + 11 53 0 1.462719 -0.554622 -1.697692 + 12 6 0 3.526521 -2.740345 -0.586055 + 13 8 0 3.302240 -2.209706 -1.719603 + 14 8 0 4.424403 -3.535140 -0.306700 + 15 6 0 -0.063971 0.812981 -1.202325 + 16 6 0 -1.376958 0.558462 -1.157652 + 17 6 0 -2.298651 1.613424 -0.664484 + 18 6 0 -3.469896 1.943558 -1.349678 + 19 6 0 -1.986198 2.277913 0.522874 + 20 6 0 -4.307475 2.935595 -0.858369 + 21 1 0 -3.722731 1.429244 -2.270335 + 22 6 0 -2.829476 3.267450 1.014566 + 23 1 0 -1.087634 2.006256 1.067356 + 24 6 0 -3.991431 3.597344 0.325703 + 25 1 0 -5.211154 3.191639 -1.400344 + 26 1 0 -2.581262 3.773903 1.940804 + 27 1 0 -4.652694 4.365678 0.711176 + 28 6 0 -4.726908 -1.397458 -1.214678 + 29 6 0 -3.485906 -1.166470 -0.631816 + 30 6 0 -3.370837 -1.108688 0.757039 + 31 6 0 -4.500049 -1.257881 1.548172 + 32 6 0 -5.755926 -1.494243 0.980639 + 33 6 0 -5.847647 -1.570693 -0.408203 + 34 1 0 -4.826261 -1.434004 -2.293990 + 35 1 0 -2.404814 -0.940392 1.220477 + 36 1 0 -4.402846 -1.201968 2.628022 + 37 1 0 -6.811046 -1.755292 -0.872785 + 38 16 0 -2.050086 -1.001889 -1.681684 + 39 1 0 0.319441 1.800131 -0.978665 + 40 6 0 -6.973494 -1.639940 1.850858 + 41 1 0 -7.337698 -0.657401 2.168382 + 42 1 0 -7.784711 -2.140433 1.317847 + 43 1 0 -6.746521 -2.211827 2.754209 + 44 16 0 3.613731 3.128571 -1.512001 + 45 6 0 3.218423 2.467929 0.080035 + 46 6 0 4.027771 1.495100 0.697980 + 47 6 0 2.097506 2.891635 0.816649 + 48 6 0 3.752811 1.009587 1.971897 + 49 1 0 4.894508 1.117352 0.164404 + 50 6 0 1.823500 2.398134 2.088070 + 51 1 0 1.431171 3.632268 0.383638 + 52 6 0 2.650764 1.457260 2.701634 + 53 1 0 4.409686 0.259083 2.404861 + 54 1 0 0.943505 2.759814 2.615367 + 55 6 0 2.372704 0.957861 4.094327 + 56 1 0 2.656870 1.703164 4.845787 + 57 1 0 1.309024 0.740258 4.235399 + 58 1 0 2.934141 0.044407 4.306638 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1349950 0.0688163 0.0631642 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5048.8534996349 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5048.7973921503 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5048.7881495898 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.05D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 7.08D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999773 0.021191 -0.000361 -0.002032 Ang= 2.44 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 73062675. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.17D-14 for 727. + Iteration 1 A*A^-1 deviation from orthogonality is 5.78D-15 for 2042 727. + Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 706. + Iteration 1 A^-1*A deviation from orthogonality is 4.86D-14 for 2697 2664. + Error on total polarization charges = 0.06472 + SCF Done: E(RwB97XD) = -8986.06161337 A.U. after 16 cycles + NFock= 16 Conv=0.56D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.80 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000250189 0.000038756 0.000043739 + 2 6 -0.000013173 0.000088878 -0.000036533 + 3 6 -0.000201576 -0.000134592 -0.000024327 + 4 6 -0.000234846 0.000036724 0.000298762 + 5 6 0.000459205 -0.000576195 -0.000695498 + 6 6 0.000880462 0.000399193 0.000406598 + 7 1 -0.000162424 0.000123543 0.000075941 + 8 1 0.000100599 0.000071492 0.000000245 + 9 1 -0.000009195 0.000072740 0.000002815 + 10 1 -0.000660347 0.000067758 0.000027881 + 11 53 0.000072226 -0.000801248 0.000841969 + 12 6 -0.000833972 0.000371596 -0.000720020 + 13 8 0.000402712 0.000082155 0.000255068 + 14 8 0.000331533 -0.000223429 -0.000011760 + 15 6 0.000264851 -0.000322885 -0.000599956 + 16 6 -0.000346896 0.000148974 -0.000349036 + 17 6 -0.000054403 0.000045123 -0.000114598 + 18 6 -0.000047545 0.000168541 -0.000135483 + 19 6 0.000056588 0.000260218 0.000111717 + 20 6 0.000076666 -0.000081486 0.000018351 + 21 1 0.000029174 -0.000032187 0.000009304 + 22 6 -0.000098955 -0.000055508 -0.000008093 + 23 1 -0.000183381 0.000191959 0.000036652 + 24 6 0.000039553 -0.000035120 0.000019329 + 25 1 0.000015391 0.000024752 -0.000014718 + 26 1 0.000022580 0.000026613 -0.000008137 + 27 1 0.000001967 0.000012869 -0.000010564 + 28 6 -0.000010416 0.000064944 0.000063846 + 29 6 0.000414786 -0.000285481 0.000586591 + 30 6 -0.000031145 -0.000171020 0.000035408 + 31 6 0.000049275 -0.000074032 -0.000184082 + 32 6 0.000111766 -0.000088875 0.000110724 + 33 6 0.000104160 0.000024684 -0.000219252 + 34 1 -0.000014108 -0.000079401 0.000007230 + 35 1 -0.000154545 -0.000161169 -0.000133443 + 36 1 0.000034993 -0.000015352 -0.000018356 + 37 1 -0.000044784 -0.000025294 -0.000018095 + 38 16 0.000291623 0.000470570 0.000208540 + 39 1 0.000537645 0.000342921 0.000045353 + 40 6 -0.000153790 -0.000036340 0.000068842 + 41 1 0.000001701 0.000114259 0.000010735 + 42 1 0.000026631 0.000065825 0.000008174 + 43 1 0.000001211 0.000027077 -0.000061615 + 44 16 -0.001268896 0.000811607 0.000917127 + 45 6 0.002227967 -0.001328272 -0.000195762 + 46 6 -0.000646041 0.000172586 -0.000627138 + 47 6 -0.000753483 0.000808905 0.000116762 + 48 6 -0.000893553 -0.000150873 -0.000049962 + 49 1 0.000122614 -0.000082763 -0.000045167 + 50 6 -0.000552247 0.000725188 -0.000640891 + 51 1 -0.000066168 -0.000141080 -0.000053696 + 52 6 0.000660793 -0.001309732 0.000195028 + 53 1 0.000051087 0.000031140 -0.000036750 + 54 1 0.000108104 -0.000000259 -0.000001793 + 55 6 -0.000957089 -0.000078603 0.000474998 + 56 1 -0.000101883 0.000074830 0.000093391 + 57 1 0.000817977 0.000245543 -0.000019080 + 58 1 -0.000071167 0.000079231 -0.000057319 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002227967 RMS 0.000393389 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007175963 RMS 0.000585374 + Search for a local minimum. + Step number 40 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 31 38 39 40 + DE= -1.14D-04 DEPred=-7.12D-05 R= 1.61D+00 + TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.5068D+00 4.3386D-01 + Trust test= 1.61D+00 RLast= 1.45D-01 DXMaxT set to 8.96D-01 + ITU= 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 + ITU= 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00003 0.00039 0.00160 0.00326 0.00524 + Eigenvalues --- 0.00747 0.00878 0.01021 0.01290 0.01508 + Eigenvalues --- 0.01610 0.01640 0.01715 0.01749 0.01757 + Eigenvalues --- 0.01777 0.01783 0.01800 0.01840 0.01888 + Eigenvalues --- 0.01999 0.02048 0.02090 0.02099 0.02143 + Eigenvalues --- 0.02261 0.02265 0.02337 0.02381 0.02399 + Eigenvalues --- 0.02430 0.02492 0.02560 0.02578 0.02592 + Eigenvalues --- 0.02655 0.02688 0.02724 0.02725 0.02852 + Eigenvalues --- 0.02875 0.02908 0.02927 0.02996 0.03025 + Eigenvalues --- 0.03182 0.03575 0.04275 0.05203 0.05600 + Eigenvalues --- 0.05613 0.05768 0.05788 0.06759 0.08959 + Eigenvalues --- 0.09815 0.10268 0.10743 0.11043 0.11140 + Eigenvalues --- 0.11311 0.11353 0.11364 0.11519 0.11748 + Eigenvalues --- 0.11781 0.11855 0.11986 0.12073 0.12121 + Eigenvalues --- 0.12190 0.12206 0.12277 0.12456 0.12572 + Eigenvalues --- 0.12595 0.12692 0.13780 0.14215 0.14356 + Eigenvalues --- 0.14472 0.14534 0.14747 0.15884 0.16782 + Eigenvalues --- 0.17129 0.17197 0.17503 0.18066 0.18206 + Eigenvalues --- 0.18463 0.18819 0.19196 0.19307 0.19368 + Eigenvalues --- 0.19434 0.19520 0.19547 0.19724 0.19852 + Eigenvalues --- 0.20236 0.21119 0.21665 0.22112 0.23888 + Eigenvalues --- 0.24377 0.25780 0.26670 0.27041 0.28138 + Eigenvalues --- 0.28852 0.29572 0.30672 0.32384 0.32544 + Eigenvalues --- 0.33131 0.33643 0.33666 0.34058 0.34178 + Eigenvalues --- 0.34604 0.34646 0.35380 0.35619 0.35711 + Eigenvalues --- 0.35778 0.35824 0.36019 0.36025 0.36030 + Eigenvalues --- 0.36072 0.36119 0.36146 0.36174 0.36278 + Eigenvalues --- 0.36299 0.36399 0.36516 0.36613 0.37202 + Eigenvalues --- 0.37339 0.38729 0.40499 0.41506 0.41605 + Eigenvalues --- 0.42230 0.42294 0.42671 0.42861 0.43890 + Eigenvalues --- 0.46415 0.46992 0.47063 0.47589 0.47765 + Eigenvalues --- 0.47884 0.48026 0.48085 0.50629 0.51181 + Eigenvalues --- 0.51551 0.51735 0.54322 0.58996 0.66974 + Eigenvalues --- 0.78036 0.88104 2.36712 + Eigenvalue 1 is 2.89D-05 Eigenvector: + D99 D100 D102 D101 D103 + 1 0.41588 0.40871 0.40848 0.40531 0.40130 + D104 D85 A21 D37 D86 + 1 0.39791 -0.03309 0.02773 -0.02673 -0.02655 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 + RFO step: Lambda=-6.00010178D-04. + DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.66399 -0.74514 0.45450 -0.04537 + Iteration 1 RMS(Cart)= 0.19767196 RMS(Int)= 0.00931763 + Iteration 2 RMS(Cart)= 0.06023964 RMS(Int)= 0.00069150 + Iteration 3 RMS(Cart)= 0.00101348 RMS(Int)= 0.00052352 + Iteration 4 RMS(Cart)= 0.00000287 RMS(Int)= 0.00052352 + Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052352 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62698 0.00003 0.00006 -0.00055 -0.00049 2.62648 + R2 2.62739 -0.00001 0.00028 0.00041 0.00068 2.62807 + R3 2.04778 0.00019 -0.00033 -0.00033 -0.00065 2.04712 + R4 2.62261 0.00016 -0.00012 0.00037 0.00026 2.62287 + R5 2.04867 -0.00000 -0.00006 -0.00001 -0.00007 2.04860 + R6 2.63492 0.00001 -0.00015 -0.00032 -0.00047 2.63445 + R7 2.04808 -0.00006 0.00015 -0.00008 0.00007 2.04815 + R8 2.62354 -0.00063 0.00034 0.00150 0.00184 2.62537 + R9 2.87506 0.00017 -0.00064 -0.00110 -0.00174 2.87332 + R10 2.61502 0.00052 0.00033 -0.00079 -0.00046 2.61456 + R11 4.03968 -0.00040 0.00392 0.00173 0.00565 4.04533 + R12 2.04331 0.00038 0.00085 -0.00014 0.00071 2.04401 + R13 3.98482 -0.00006 -0.00235 0.00118 -0.00117 3.98365 + R14 8.06788 -0.00106 0.02630 0.07657 0.10287 8.17075 + R15 2.40286 -0.00031 0.00156 0.00148 0.00303 2.40589 + R16 2.32669 0.00036 -0.00085 -0.00049 -0.00134 2.32535 + R17 2.52878 -0.00006 -0.00016 -0.00041 -0.00057 2.52822 + R18 2.04536 0.00060 0.00001 -0.00037 -0.00036 2.04499 + R19 2.80653 0.00049 -0.00002 -0.00007 -0.00009 2.80644 + R20 3.36053 -0.00031 -0.00195 -0.00179 -0.00374 3.35679 + R21 2.63906 0.00010 0.00002 -0.00009 -0.00006 2.63900 + R22 2.63818 0.00029 0.00041 0.00001 0.00042 2.63860 + R23 2.62329 -0.00009 0.00003 0.00007 0.00010 2.62339 + R24 2.04933 -0.00000 -0.00005 0.00004 -0.00001 2.04932 + R25 2.62669 -0.00003 -0.00039 -0.00038 -0.00077 2.62592 + R26 2.05075 -0.00021 0.00021 0.00041 0.00062 2.05137 + R27 2.63196 -0.00009 0.00012 0.00012 0.00024 2.63221 + R28 2.04923 0.00000 -0.00001 0.00000 -0.00001 2.04922 + R29 2.62767 -0.00012 0.00001 0.00013 0.00014 2.62781 + R30 2.04930 0.00002 0.00007 0.00006 0.00013 2.04944 + R31 2.04946 0.00001 0.00002 -0.00000 0.00002 2.04948 + R32 2.62745 -0.00006 -0.00047 -0.00045 -0.00093 2.62652 + R33 2.62969 -0.00016 0.00073 0.00051 0.00124 2.63093 + R34 2.04939 0.00001 0.00021 0.00011 0.00031 2.04971 + R35 2.63581 -0.00035 -0.00039 0.00041 0.00002 2.63583 + R36 3.37563 -0.00020 -0.00031 0.00015 -0.00016 3.37547 + R37 2.62071 -0.00014 -0.00060 -0.00049 -0.00109 2.61962 + R38 2.04955 -0.00017 -0.00034 0.00032 -0.00002 2.04953 + R39 2.64237 0.00004 0.00018 0.00040 0.00058 2.64294 + R40 2.05159 -0.00001 0.00002 -0.00001 0.00001 2.05160 + R41 2.63421 0.00011 -0.00036 -0.00064 -0.00100 2.63321 + R42 2.84150 0.00015 0.00013 0.00003 0.00016 2.84166 + R43 2.05107 0.00005 0.00008 0.00006 0.00014 2.05121 + R44 2.06910 0.00012 -0.00007 0.00010 0.00003 2.06913 + R45 2.06376 -0.00005 0.00010 -0.00009 0.00000 2.06376 + R46 2.06544 -0.00007 0.00002 -0.00003 -0.00001 2.06543 + R47 3.34182 -0.00072 0.00085 0.00167 0.00252 3.34434 + R48 2.66129 -0.00061 -0.00060 -0.00167 -0.00227 2.65903 + R49 2.65813 0.00067 0.00112 0.00126 0.00238 2.66051 + R50 2.62814 0.00044 0.00085 0.00147 0.00231 2.63045 + R51 2.05158 0.00015 0.00001 -0.00015 -0.00014 2.05144 + R52 2.62878 -0.00037 -0.00049 -0.00191 -0.00241 2.62637 + R53 2.05280 -0.00005 0.00013 0.00018 0.00031 2.05311 + R54 2.63712 0.00013 -0.00052 -0.00210 -0.00262 2.63450 + R55 2.05468 -0.00002 -0.00008 -0.00017 -0.00025 2.05443 + R56 2.63620 0.00089 0.00090 0.00144 0.00234 2.63854 + R57 2.05559 -0.00006 0.00019 0.00036 0.00056 2.05615 + R58 2.84484 0.00048 0.00083 -0.00005 0.00078 2.84562 + R59 2.07088 0.00003 0.00001 0.00028 0.00030 2.07118 + R60 2.06894 -0.00073 0.00069 0.00038 0.00107 2.07001 + R61 2.06550 -0.00011 -0.00065 0.00002 -0.00063 2.06487 + A1 2.10039 -0.00010 0.00106 0.00085 0.00189 2.10227 + A2 2.10196 0.00014 -0.00039 -0.00008 -0.00045 2.10151 + A3 2.08074 -0.00004 -0.00068 -0.00082 -0.00150 2.07924 + A4 2.09342 0.00006 -0.00028 -0.00086 -0.00116 2.09226 + A5 2.09538 -0.00004 0.00014 0.00041 0.00055 2.09593 + A6 2.09439 -0.00003 0.00015 0.00045 0.00060 2.09498 + A7 2.11081 -0.00004 -0.00032 0.00029 -0.00005 2.11076 + A8 2.11297 0.00000 0.00151 0.00040 0.00192 2.11488 + A9 2.05935 0.00004 -0.00121 -0.00073 -0.00194 2.05741 + A10 2.05101 0.00006 0.00048 0.00034 0.00078 2.05179 + A11 2.10607 0.00076 -0.00158 -0.00146 -0.00307 2.10300 + A12 2.12603 -0.00083 0.00104 0.00101 0.00203 2.12806 + A13 2.14513 0.00011 0.00015 -0.00087 -0.00076 2.14436 + A14 2.03342 -0.00070 -0.00267 0.00014 -0.00254 2.03089 + A15 2.10463 0.00059 0.00257 0.00074 0.00329 2.10792 + A16 2.06541 -0.00009 -0.00109 0.00018 -0.00094 2.06448 + A17 2.09505 -0.00009 -0.00056 -0.00104 -0.00159 2.09346 + A18 2.12250 0.00018 0.00164 0.00074 0.00240 2.12490 + A19 1.63756 0.00114 -0.00614 -0.00837 -0.01361 1.62395 + A20 1.85724 -0.00169 -0.00491 -0.00785 -0.01875 1.83849 + A21 1.36437 -0.00233 -0.10491 -0.13218 -0.23790 1.12647 + A22 1.99285 0.00000 0.00019 -0.00007 0.00011 1.99297 + A23 2.07561 0.00012 0.00104 0.00127 0.00230 2.07792 + A24 2.21466 -0.00011 -0.00125 -0.00124 -0.00249 2.21217 + A25 2.20789 -0.00041 0.00548 0.00657 0.01205 2.21994 + A26 1.96447 0.00003 -0.00234 -0.00377 -0.00610 1.95837 + A27 2.11080 0.00038 -0.00314 -0.00280 -0.00594 2.10487 + A28 2.07705 0.00084 -0.00311 -0.00396 -0.00708 2.06997 + A29 2.12756 -0.00118 -0.00146 -0.00168 -0.00315 2.12442 + A30 2.07855 0.00034 0.00460 0.00565 0.01025 2.08880 + A31 2.12408 -0.00058 0.00405 0.00411 0.00815 2.13223 + A32 2.07331 0.00082 -0.00377 -0.00396 -0.00773 2.06558 + A33 2.08573 -0.00023 -0.00031 -0.00017 -0.00049 2.08525 + A34 2.09592 0.00011 -0.00015 -0.00011 -0.00027 2.09565 + A35 2.09434 -0.00010 0.00126 0.00129 0.00255 2.09689 + A36 2.09291 -0.00001 -0.00110 -0.00117 -0.00227 2.09064 + A37 2.09893 0.00004 0.00054 0.00044 0.00098 2.09991 + A38 2.08621 0.00013 -0.00010 -0.00021 -0.00031 2.08590 + A39 2.09794 -0.00017 -0.00048 -0.00025 -0.00073 2.09721 + A40 2.09846 0.00005 0.00026 0.00018 0.00043 2.09889 + A41 2.08823 -0.00001 -0.00023 -0.00026 -0.00048 2.08775 + A42 2.09649 -0.00004 -0.00003 0.00008 0.00005 2.09654 + A43 2.09511 0.00005 -0.00032 -0.00021 -0.00053 2.09458 + A44 2.08948 -0.00002 0.00018 0.00008 0.00025 2.08974 + A45 2.09856 -0.00003 0.00015 0.00013 0.00027 2.09883 + A46 2.09216 -0.00002 0.00001 -0.00011 -0.00010 2.09206 + A47 2.09488 0.00000 -0.00002 -0.00004 -0.00006 2.09483 + A48 2.09613 0.00001 0.00001 0.00015 0.00016 2.09629 + A49 2.09045 -0.00000 -0.00071 0.00006 -0.00066 2.08979 + A50 2.09969 0.00000 0.00106 0.00044 0.00150 2.10119 + A51 2.09301 -0.00000 -0.00035 -0.00050 -0.00084 2.09216 + A52 2.09201 0.00010 0.00021 -0.00021 -0.00000 2.09201 + A53 2.07871 -0.00006 -0.00205 -0.00339 -0.00544 2.07328 + A54 2.11191 -0.00004 0.00173 0.00355 0.00528 2.11719 + A55 2.09024 -0.00000 0.00038 0.00000 0.00037 2.09061 + A56 2.10062 -0.00014 -0.00124 0.00090 -0.00034 2.10028 + A57 2.09229 0.00014 0.00083 -0.00093 -0.00011 2.09219 + A58 2.11527 0.00003 -0.00005 0.00025 0.00019 2.11546 + A59 2.08171 -0.00005 -0.00023 -0.00011 -0.00034 2.08137 + A60 2.08614 0.00003 0.00026 -0.00015 0.00011 2.08624 + A61 2.06321 -0.00008 -0.00045 -0.00033 -0.00079 2.06242 + A62 2.10453 0.00009 0.00010 0.00015 0.00025 2.10479 + A63 2.11533 -0.00001 0.00037 0.00019 0.00056 2.11589 + A64 2.11483 -0.00004 0.00060 0.00018 0.00077 2.11560 + A65 2.08056 0.00001 -0.00074 -0.00065 -0.00138 2.07918 + A66 2.08770 0.00004 0.00013 0.00045 0.00059 2.08829 + A67 1.78432 0.00048 0.00257 0.00525 0.00781 1.79213 + A68 1.92861 -0.00002 0.00125 0.00046 0.00171 1.93032 + A69 1.94274 0.00005 -0.00022 -0.00021 -0.00043 1.94231 + A70 1.94000 -0.00002 -0.00078 -0.00021 -0.00099 1.93901 + A71 1.88148 -0.00003 -0.00020 0.00015 -0.00005 1.88142 + A72 1.87436 0.00000 0.00049 -0.00012 0.00038 1.87474 + A73 1.89425 0.00002 -0.00053 -0.00006 -0.00059 1.89366 + A74 1.16390 -0.00718 0.03011 0.02362 0.05373 1.21763 + A75 2.12306 0.00131 0.00035 -0.00058 -0.00027 2.12279 + A76 2.13773 -0.00165 0.00050 0.00104 0.00150 2.13923 + A77 2.02224 0.00036 -0.00097 -0.00055 -0.00155 2.02069 + A78 2.12876 -0.00024 0.00076 0.00060 0.00134 2.13010 + A79 2.07546 0.00015 -0.00005 0.00020 0.00014 2.07560 + A80 2.07895 0.00009 -0.00069 -0.00077 -0.00148 2.07747 + A81 2.12790 -0.00009 0.00044 0.00039 0.00083 2.12873 + A82 2.07766 -0.00003 0.00019 0.00025 0.00044 2.07810 + A83 2.07759 0.00012 -0.00066 -0.00062 -0.00128 2.07631 + A84 2.12132 0.00020 0.00011 -0.00020 -0.00009 2.12122 + A85 2.07862 -0.00014 -0.00023 0.00011 -0.00012 2.07850 + A86 2.08323 -0.00006 0.00013 0.00007 0.00021 2.08344 + A87 2.12287 -0.00006 0.00028 -0.00002 0.00026 2.12312 + A88 2.07652 0.00005 -0.00041 -0.00026 -0.00067 2.07586 + A89 2.08379 0.00001 0.00013 0.00029 0.00042 2.08421 + A90 2.04281 -0.00017 -0.00057 0.00006 -0.00053 2.04228 + A91 2.12141 0.00072 0.00153 0.00395 0.00548 2.12688 + A92 2.11893 -0.00055 -0.00094 -0.00397 -0.00491 2.11402 + A93 1.93999 0.00002 0.00038 0.00157 0.00195 1.94194 + A94 1.94398 0.00024 0.00164 0.00135 0.00299 1.94697 + A95 1.94127 -0.00001 -0.00154 -0.00260 -0.00414 1.93713 + A96 1.87417 -0.00032 -0.00103 -0.00197 -0.00300 1.87117 + A97 1.87757 0.00002 0.00109 0.00150 0.00259 1.88016 + A98 1.88379 0.00003 -0.00056 0.00015 -0.00041 1.88338 + D1 -0.00674 -0.00003 -0.00438 -0.00754 -0.01192 -0.01866 + D2 3.13353 -0.00003 -0.00111 -0.00383 -0.00494 3.12858 + D3 -3.13344 -0.00011 -0.00374 -0.00370 -0.00744 -3.14088 + D4 0.00683 -0.00011 -0.00048 0.00001 -0.00046 0.00636 + D5 0.01649 -0.00005 -0.00013 0.00172 0.00159 0.01808 + D6 -3.10271 -0.00021 -0.00021 0.00750 0.00729 -3.09542 + D7 -3.13981 0.00003 -0.00076 -0.00207 -0.00283 3.14055 + D8 0.02417 -0.00013 -0.00083 0.00371 0.00287 0.02704 + D9 -0.01139 0.00012 0.00324 0.00420 0.00743 -0.00396 + D10 -3.14131 -0.00004 0.00565 0.00771 0.01336 -3.12795 + D11 3.13153 0.00012 -0.00003 0.00049 0.00046 3.13199 + D12 0.00161 -0.00004 0.00239 0.00400 0.00639 0.00800 + D13 0.01873 -0.00012 0.00234 0.00478 0.00712 0.02585 + D14 -3.11014 -0.00022 0.00740 0.01431 0.02169 -3.08845 + D15 -3.13419 0.00003 0.00002 0.00137 0.00140 -3.13279 + D16 0.02013 -0.00006 0.00507 0.01091 0.01597 0.03610 + D17 -0.00864 0.00004 -0.00710 -0.01093 -0.01804 -0.02668 + D18 3.13759 -0.00013 -0.01573 -0.01290 -0.02861 3.10898 + D19 3.12007 0.00015 -0.01224 -0.02060 -0.03287 3.08719 + D20 -0.01689 -0.00001 -0.02087 -0.02257 -0.04344 -0.06033 + D21 3.07627 0.00046 0.00817 -0.00605 0.00212 3.07839 + D22 -0.05468 -0.00010 0.00977 -0.00201 0.00777 -0.04691 + D23 -0.05204 0.00035 0.01345 0.00390 0.01735 -0.03469 + D24 3.10020 -0.00021 0.01505 0.00794 0.02300 3.12319 + D25 -0.00878 0.00004 0.00604 0.00777 0.01380 0.00502 + D26 3.11006 0.00020 0.00609 0.00186 0.00794 3.11800 + D27 3.12799 0.00021 0.01500 0.00981 0.02481 -3.13038 + D28 -0.03636 0.00038 0.01504 0.00391 0.01895 -0.01741 + D29 -3.03777 0.00094 0.02141 0.01880 0.03984 -2.99793 + D30 -1.66268 -0.00117 -0.08981 -0.12148 -0.21091 -1.87358 + D31 0.10834 0.00078 0.01300 0.01689 0.02951 0.13786 + D32 1.48344 -0.00133 -0.09821 -0.12340 -0.22123 1.26221 + D33 -1.43332 -0.00065 0.00399 -0.00140 0.00566 -1.42766 + D34 1.71464 -0.00069 0.00016 -0.00040 0.00284 1.71748 + D35 3.00015 0.00132 0.01008 0.00622 0.01322 3.01337 + D36 -0.13508 0.00128 0.00624 0.00722 0.01040 -0.12468 + D37 -0.24765 -0.00050 0.05022 0.05020 0.09882 -0.14883 + D38 1.33252 0.00038 0.01398 0.00425 0.01983 1.35234 + D39 3.04284 0.00034 -0.00978 -0.00020 -0.00996 3.03288 + D40 -0.10595 0.00036 -0.00526 0.00159 -0.00369 -0.10964 + D41 -0.10561 0.00038 -0.00566 -0.00128 -0.00692 -0.11253 + D42 3.02878 0.00040 -0.00115 0.00051 -0.00065 3.02814 + D43 2.31997 -0.00016 0.02366 0.02485 0.04852 2.36848 + D44 -0.83350 -0.00009 0.02018 0.02262 0.04281 -0.79069 + D45 -0.81463 -0.00018 0.01930 0.02314 0.04243 -0.77220 + D46 2.31509 -0.00011 0.01582 0.02092 0.03673 2.35182 + D47 2.60677 -0.00105 0.00875 0.03184 0.04058 2.64735 + D48 -0.54203 -0.00102 0.01323 0.03359 0.04684 -0.49519 + D49 -3.14153 0.00008 -0.00560 -0.00448 -0.01010 3.13156 + D50 -0.00702 0.00005 -0.00488 -0.00377 -0.00866 -0.01568 + D51 0.01202 -0.00000 -0.00207 -0.00222 -0.00429 0.00773 + D52 -3.13665 -0.00003 -0.00136 -0.00150 -0.00285 -3.13950 + D53 -3.13803 -0.00005 0.00478 0.00340 0.00815 -3.12989 + D54 -0.01224 -0.00007 0.00247 0.00193 0.00437 -0.00788 + D55 -0.00805 0.00002 0.00140 0.00125 0.00266 -0.00539 + D56 3.11774 -0.00000 -0.00091 -0.00022 -0.00112 3.11663 + D57 -0.01076 -0.00001 0.00120 0.00144 0.00264 -0.00812 + D58 3.13317 -0.00003 0.00063 0.00078 0.00141 3.13458 + D59 3.13791 0.00002 0.00048 0.00072 0.00119 3.13910 + D60 -0.00134 -0.00000 -0.00010 0.00006 -0.00005 -0.00139 + D61 0.00277 -0.00002 0.00014 0.00049 0.00062 0.00339 + D62 3.13529 0.00001 -0.00028 0.00012 -0.00016 3.13513 + D63 -3.12291 -0.00000 0.00246 0.00197 0.00442 -3.11849 + D64 0.00961 0.00003 0.00204 0.00160 0.00364 0.01325 + D65 0.00542 0.00000 0.00035 0.00031 0.00066 0.00608 + D66 -3.13205 -0.00001 0.00058 0.00026 0.00084 -3.13121 + D67 -3.13852 0.00002 0.00093 0.00097 0.00190 -3.13662 + D68 0.00719 0.00001 0.00116 0.00092 0.00208 0.00927 + D69 -0.00142 0.00001 -0.00102 -0.00127 -0.00229 -0.00370 + D70 3.13605 0.00003 -0.00125 -0.00122 -0.00246 3.13359 + D71 -3.13388 -0.00002 -0.00060 -0.00090 -0.00151 -3.13539 + D72 0.00358 -0.00000 -0.00083 -0.00085 -0.00168 0.00190 + D73 -0.00077 0.00014 -0.00540 -0.00482 -0.01023 -0.01099 + D74 3.10567 0.00017 -0.00895 -0.00608 -0.01501 3.09066 + D75 3.13099 0.00007 -0.00505 -0.00565 -0.01071 3.12028 + D76 -0.04576 0.00010 -0.00860 -0.00692 -0.01550 -0.06126 + D77 0.01954 -0.00005 0.00317 0.00327 0.00644 0.02599 + D78 -3.13644 -0.00007 0.00283 0.00172 0.00455 -3.13189 + D79 -3.11225 0.00002 0.00282 0.00409 0.00692 -3.10533 + D80 0.01495 0.00000 0.00248 0.00254 0.00502 0.01998 + D81 -0.02045 -0.00012 0.00238 0.00203 0.00440 -0.01604 + D82 3.12920 -0.00010 0.00592 0.00599 0.01191 3.14111 + D83 -3.12620 -0.00014 0.00606 0.00346 0.00954 -3.11666 + D84 0.02344 -0.00013 0.00961 0.00742 0.01704 0.04049 + D85 2.20227 -0.00052 0.09387 0.05684 0.15071 2.35298 + D86 -0.97490 -0.00049 0.09025 0.05549 0.14574 -0.82916 + D87 0.02354 -0.00000 0.00298 0.00242 0.00541 0.02895 + D88 -3.13136 0.00005 0.00070 0.00144 0.00215 -3.12921 + D89 -3.12606 -0.00002 -0.00056 -0.00152 -0.00206 -3.12813 + D90 0.00222 0.00004 -0.00283 -0.00249 -0.00532 -0.00310 + D91 -0.00512 0.00009 -0.00515 -0.00395 -0.00910 -0.01422 + D92 -3.13068 0.00012 -0.00619 -0.00465 -0.01084 -3.14152 + D93 -3.13337 0.00003 -0.00287 -0.00296 -0.00583 -3.13920 + D94 0.02425 0.00007 -0.00390 -0.00367 -0.00757 0.01669 + D95 -0.01653 -0.00006 0.00206 0.00109 0.00315 -0.01339 + D96 3.13950 -0.00004 0.00241 0.00265 0.00507 -3.13861 + D97 3.10893 -0.00009 0.00310 0.00179 0.00489 3.11382 + D98 -0.01822 -0.00007 0.00345 0.00336 0.00681 -0.01141 + D99 1.38519 -0.00003 0.01651 -0.00583 0.01069 1.39587 + D100 -2.80799 -0.00005 0.01695 -0.00547 0.01147 -2.79652 + D101 -0.69412 -0.00001 0.01559 -0.00585 0.00974 -0.68438 + D102 -1.73990 0.00001 0.01546 -0.00655 0.00891 -1.73099 + D103 0.35011 -0.00002 0.01589 -0.00619 0.00970 0.35980 + D104 2.46398 0.00002 0.01453 -0.00657 0.00796 2.47195 + D105 1.46869 -0.00177 -0.05681 -0.09864 -0.15544 1.31325 + D106 -1.69204 -0.00059 -0.06583 -0.10499 -0.17084 -1.86287 + D107 3.09630 0.00108 -0.00495 0.00392 -0.00102 3.09528 + D108 -0.04019 0.00077 -0.00799 -0.00272 -0.01071 -0.05090 + D109 -0.02735 -0.00001 0.00350 0.00986 0.01336 -0.01400 + D110 3.11934 -0.00032 0.00046 0.00322 0.00367 3.12301 + D111 -3.10149 -0.00089 0.00779 -0.00137 0.00644 -3.09505 + D112 0.03057 -0.00076 0.00434 0.00152 0.00586 0.03642 + D113 0.02200 0.00024 -0.00073 -0.00738 -0.00811 0.01389 + D114 -3.12913 0.00037 -0.00418 -0.00450 -0.00869 -3.13782 + D115 0.00787 -0.00019 -0.00465 -0.00475 -0.00940 -0.00153 + D116 -3.14057 -0.00007 -0.00267 -0.00763 -0.01030 3.13231 + D117 -3.13883 0.00012 -0.00160 0.00191 0.00030 -3.13853 + D118 -0.00409 0.00024 0.00038 -0.00097 -0.00060 -0.00469 + D119 0.00306 -0.00027 -0.00101 -0.00031 -0.00132 0.00173 + D120 3.14071 -0.00010 -0.00134 0.00377 0.00242 -3.14005 + D121 -3.12900 -0.00041 0.00244 -0.00320 -0.00075 -3.12975 + D122 0.00865 -0.00024 0.00212 0.00088 0.00299 0.01165 + D123 0.01780 0.00015 0.00273 -0.00327 -0.00054 0.01725 + D124 -3.11397 0.00015 0.00143 -0.00777 -0.00635 -3.12033 + D125 -3.11693 0.00003 0.00074 -0.00038 0.00036 -3.11657 + D126 0.03448 0.00003 -0.00056 -0.00487 -0.00545 0.02904 + D127 -0.02315 0.00008 0.00004 0.00575 0.00578 -0.01737 + D128 3.10863 0.00009 0.00134 0.01028 0.01161 3.12024 + D129 3.12240 -0.00009 0.00037 0.00165 0.00202 3.12442 + D130 -0.02900 -0.00009 0.00167 0.00619 0.00785 -0.02115 + D131 1.80335 -0.00001 0.08071 0.05458 0.13529 1.93864 + D132 -2.39062 -0.00024 0.08076 0.05404 0.13480 -2.25582 + D133 -0.28834 -0.00005 0.08011 0.05338 0.13348 -0.15486 + D134 -1.32800 -0.00001 0.07935 0.04986 0.12921 -1.19878 + D135 0.76122 -0.00025 0.07940 0.04932 0.12873 0.88995 + D136 2.86350 -0.00005 0.07876 0.04866 0.12741 2.99091 + Item Value Threshold Converged? + Maximum Force 0.007176 0.000450 NO + RMS Force 0.000585 0.000300 NO + Maximum Displacement 1.109879 0.001800 NO + RMS Displacement 0.245626 0.001200 NO + Predicted change in Energy=-3.986607D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.891086 -1.229558 2.660045 + 2 6 0 1.949762 -2.020397 3.090780 + 3 6 0 2.875665 -2.496079 2.172701 + 4 6 0 2.759000 -2.196364 0.816218 + 5 6 0 1.703505 -1.381408 0.426476 + 6 6 0 0.764317 -0.892127 1.316856 + 7 1 0 0.163866 -0.853155 3.369266 + 8 1 0 2.049612 -2.269855 4.141025 + 9 1 0 3.702066 -3.124626 2.483641 + 10 1 0 -0.038176 -0.241209 0.997064 + 11 53 0 1.596494 -0.895298 -1.655547 + 12 6 0 3.739024 -2.779015 -0.189749 + 13 8 0 3.478914 -2.486288 -1.401174 + 14 8 0 4.666549 -3.478609 0.215771 + 15 6 0 0.046442 0.503452 -1.364445 + 16 6 0 -1.261394 0.248143 -1.244917 + 17 6 0 -2.176048 1.367537 -0.904477 + 18 6 0 -3.396343 1.555298 -1.557034 + 19 6 0 -1.801769 2.242138 0.117583 + 20 6 0 -4.223466 2.609986 -1.195496 + 21 1 0 -3.698654 0.881331 -2.351024 + 22 6 0 -2.633146 3.295250 0.479105 + 23 1 0 -0.864177 2.082964 0.641010 + 24 6 0 -3.846280 3.479834 -0.175066 + 25 1 0 -5.166453 2.752800 -1.711539 + 26 1 0 -2.335851 3.965300 1.278370 + 27 1 0 -4.499769 4.296801 0.110833 + 28 6 0 -4.558930 -1.896110 -0.947586 + 29 6 0 -3.372068 -1.377290 -0.443609 + 30 6 0 -3.321090 -0.908409 0.869054 + 31 6 0 -4.460325 -0.944965 1.658028 + 32 6 0 -5.659967 -1.476930 1.174383 + 33 6 0 -5.686833 -1.956497 -0.133653 + 34 1 0 -4.613536 -2.244862 -1.973194 + 35 1 0 -2.398890 -0.502434 1.270315 + 36 1 0 -4.413893 -0.567087 2.674744 + 37 1 0 -6.606047 -2.371917 -0.534502 + 38 16 0 -1.919954 -1.384225 -1.483758 + 39 1 0 0.415753 1.519627 -1.318862 + 40 6 0 -6.887612 -1.509617 2.042170 + 41 1 0 -7.376654 -0.530045 2.054768 + 42 1 0 -7.612472 -2.239907 1.676210 + 43 1 0 -6.632867 -1.761350 3.074805 + 44 16 0 2.767158 3.258455 -1.921821 + 45 6 0 2.573520 2.784468 -0.227757 + 46 6 0 3.532188 1.992817 0.431156 + 47 6 0 1.481767 3.203242 0.556359 + 48 6 0 3.415911 1.660058 1.777762 + 49 1 0 4.386543 1.627181 -0.129970 + 50 6 0 1.369885 2.868384 1.900585 + 51 1 0 0.707798 3.814190 0.100164 + 52 6 0 2.338728 2.098105 2.546757 + 53 1 0 4.180527 1.038048 2.236435 + 54 1 0 0.504214 3.217366 2.459795 + 55 6 0 2.219452 1.765040 4.010448 + 56 1 0 2.351537 2.657237 4.633185 + 57 1 0 1.235860 1.346036 4.248953 + 58 1 0 2.976630 1.035957 4.308908 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1275665 0.0720884 0.0646098 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5059.2098543024 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5059.1527029343 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5059.1436519238 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.10D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.05D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.996577 0.077524 0.001752 -0.028673 Ang= 9.48 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 70713075. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 405. + Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1397 823. + Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 405. + Iteration 1 A^-1*A deviation from orthogonality is 2.48D-10 for 3319 3307. + Iteration 2 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1218. + Iteration 2 A*A^-1 deviation from orthogonality is 5.98D-15 for 3653 2434. + Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 203. + Iteration 2 A^-1*A deviation from orthogonality is 1.50D-15 for 4832 1230. + Error on total polarization charges = 0.06413 + SCF Done: E(RwB97XD) = -8986.06046939 A.U. after 19 cycles + NFock= 19 Conv=0.41D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.68 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000499912 0.000362130 0.000070873 + 2 6 -0.000079065 -0.000073005 -0.000170748 + 3 6 -0.000603995 -0.000388677 0.000024360 + 4 6 -0.000612325 0.000383747 0.000705219 + 5 6 0.001467898 -0.001605415 -0.001084105 + 6 6 0.001297656 0.000991222 0.000458757 + 7 1 -0.000349381 0.000268194 0.000272697 + 8 1 0.000090052 0.000089779 0.000027314 + 9 1 0.000019533 0.000139813 0.000225022 + 10 1 -0.000241804 -0.000294146 0.000168430 + 11 53 -0.001043616 -0.000296983 0.002572637 + 12 6 -0.001406574 0.000999189 -0.003192973 + 13 8 0.000759172 0.000156611 0.001405128 + 14 8 0.000814223 -0.000485322 0.000516819 + 15 6 0.000486058 0.000895526 -0.001589932 + 16 6 -0.000962850 -0.000287940 -0.001020140 + 17 6 0.000054619 0.000992827 -0.000443067 + 18 6 0.000292690 0.000254295 -0.000742267 + 19 6 -0.001012863 -0.000177646 0.001026470 + 20 6 0.000217203 -0.000085071 -0.000134745 + 21 1 0.000095891 -0.000210318 0.000103680 + 22 6 -0.000223540 -0.000081373 -0.000236502 + 23 1 -0.002655464 0.000729430 -0.000247324 + 24 6 -0.000133464 0.000051068 -0.000012899 + 25 1 -0.000002661 0.000030528 0.000044696 + 26 1 0.000049539 -0.000007503 0.000059277 + 27 1 0.000007670 0.000051428 -0.000065627 + 28 6 -0.000118776 0.000178444 0.000030339 + 29 6 0.001205019 -0.000583451 0.000916050 + 30 6 0.000020759 -0.000874807 0.000641945 + 31 6 -0.000090848 -0.000346196 -0.000034775 + 32 6 0.000193153 -0.000079256 0.000234561 + 33 6 0.000147028 0.000219474 -0.000680164 + 34 1 0.000027758 -0.000391267 0.000113694 + 35 1 -0.000542991 -0.000793944 0.000553618 + 36 1 0.000046277 -0.000077301 0.000001255 + 37 1 -0.000015179 -0.000031972 0.000064718 + 38 16 -0.000649963 0.000925177 0.000112610 + 39 1 0.001607276 0.000141283 -0.000864892 + 40 6 -0.000114064 0.000096230 0.000108111 + 41 1 -0.000008428 0.000113634 -0.000001423 + 42 1 -0.000019124 0.000099125 -0.000052965 + 43 1 -0.000050939 0.000064834 -0.000036954 + 44 16 -0.002334396 0.000181217 0.001914739 + 45 6 0.003815976 0.000442954 0.000341418 + 46 6 -0.001642301 -0.001461053 -0.000242773 + 47 6 0.001091372 0.001007929 -0.001186984 + 48 6 -0.000484569 -0.000666321 -0.000612124 + 49 1 0.000313141 0.000002465 -0.000119630 + 50 6 0.000380589 0.000263951 -0.000145525 + 51 1 0.000521950 -0.000614460 -0.000299768 + 52 6 -0.000714106 0.000367695 0.000424432 + 53 1 0.000279022 0.000078083 -0.000039120 + 54 1 0.000296047 -0.000098676 0.000011579 + 55 6 -0.000517636 -0.000462739 0.000397368 + 56 1 -0.000138879 -0.000230819 -0.000201794 + 57 1 0.000702292 0.000247228 -0.000406391 + 58 1 -0.000029972 -0.000119846 0.000317793 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003815976 RMS 0.000763902 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.012551557 RMS 0.001967859 + Search for a local minimum. + Step number 41 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 31 38 39 41 40 + DE= 1.14D-03 DEPred=-3.99D-04 R=-2.87D+00 + Trust test=-2.87D+00 RLast= 6.34D-01 DXMaxT set to 4.48D-01 + ITU= -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 + ITU= 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 + ITU= 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00003 0.00056 0.00223 0.00476 0.00520 + Eigenvalues --- 0.00811 0.00897 0.01091 0.01422 0.01607 + Eigenvalues --- 0.01640 0.01677 0.01715 0.01751 0.01768 + Eigenvalues --- 0.01782 0.01795 0.01805 0.01842 0.01922 + Eigenvalues --- 0.02034 0.02088 0.02097 0.02110 0.02236 + Eigenvalues --- 0.02261 0.02323 0.02381 0.02397 0.02429 + Eigenvalues --- 0.02479 0.02553 0.02565 0.02587 0.02635 + Eigenvalues --- 0.02674 0.02720 0.02725 0.02845 0.02871 + Eigenvalues --- 0.02875 0.02909 0.02930 0.02958 0.03002 + Eigenvalues --- 0.03550 0.04190 0.05082 0.05329 0.05594 + Eigenvalues --- 0.05635 0.05769 0.05779 0.07349 0.08805 + Eigenvalues --- 0.09866 0.10231 0.10744 0.11028 0.11145 + Eigenvalues --- 0.11293 0.11354 0.11362 0.11523 0.11609 + Eigenvalues --- 0.11781 0.11799 0.11983 0.12062 0.12112 + Eigenvalues --- 0.12190 0.12207 0.12298 0.12553 0.12583 + Eigenvalues --- 0.12676 0.12742 0.13802 0.14263 0.14352 + Eigenvalues --- 0.14522 0.14694 0.14718 0.15577 0.17064 + Eigenvalues --- 0.17133 0.17390 0.17844 0.18039 0.18214 + Eigenvalues --- 0.18400 0.18953 0.19152 0.19276 0.19341 + Eigenvalues --- 0.19401 0.19444 0.19524 0.19618 0.19921 + Eigenvalues --- 0.20331 0.21519 0.21792 0.22288 0.23702 + Eigenvalues --- 0.25116 0.25743 0.26825 0.27911 0.28506 + Eigenvalues --- 0.28964 0.29979 0.32066 0.32476 0.32786 + Eigenvalues --- 0.33039 0.33529 0.33655 0.34082 0.34178 + Eigenvalues --- 0.34576 0.34645 0.35412 0.35697 0.35709 + Eigenvalues --- 0.35785 0.35842 0.36019 0.36024 0.36032 + Eigenvalues --- 0.36088 0.36117 0.36145 0.36176 0.36278 + Eigenvalues --- 0.36314 0.36432 0.36566 0.36841 0.37211 + Eigenvalues --- 0.37402 0.40042 0.41162 0.41479 0.41636 + Eigenvalues --- 0.42239 0.42291 0.42655 0.42826 0.44470 + Eigenvalues --- 0.46408 0.47033 0.47064 0.47600 0.47789 + Eigenvalues --- 0.47877 0.48029 0.48194 0.50896 0.51162 + Eigenvalues --- 0.51548 0.51772 0.52911 0.58803 0.66140 + Eigenvalues --- 0.77899 0.87269 2.00806 + RFO step: Lambda=-2.76899060D-03 EMin= 2.95471754D-05 + Quartic linear search produced a step of -0.63643. + Iteration 1 RMS(Cart)= 0.24670310 RMS(Int)= 0.00822340 + Iteration 2 RMS(Cart)= 0.02796686 RMS(Int)= 0.00030774 + Iteration 3 RMS(Cart)= 0.00030420 RMS(Int)= 0.00029431 + Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00029431 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62648 0.00012 0.00031 -0.00136 -0.00105 2.62544 + R2 2.62807 -0.00002 -0.00044 0.00147 0.00105 2.62912 + R3 2.04712 0.00048 0.00042 0.00069 0.00111 2.04824 + R4 2.62287 0.00026 -0.00016 0.00080 0.00062 2.62349 + R5 2.04860 0.00002 0.00005 -0.00000 0.00004 2.04864 + R6 2.63445 0.00029 0.00030 -0.00202 -0.00173 2.63272 + R7 2.04815 -0.00006 -0.00004 -0.00013 -0.00018 2.04797 + R8 2.62537 -0.00145 -0.00117 0.00137 0.00020 2.62558 + R9 2.87332 0.00056 0.00111 -0.00010 0.00101 2.87433 + R10 2.61456 0.00067 0.00030 0.00215 0.00246 2.61701 + R11 4.04533 -0.00043 -0.00360 0.00173 -0.00186 4.04347 + R12 2.04401 -0.00016 -0.00045 0.00579 0.00534 2.04935 + R13 3.98365 0.00117 0.00074 0.02377 0.02451 4.00816 + R14 8.17075 0.00004 -0.06547 0.17219 0.10672 8.27747 + R15 2.40589 -0.00147 -0.00193 0.00237 0.00044 2.40634 + R16 2.32535 0.00096 0.00085 0.00076 0.00162 2.32697 + R17 2.52822 0.00405 0.00036 -0.00066 -0.00030 2.52792 + R18 2.04499 0.00125 0.00023 0.00390 0.00413 2.04913 + R19 2.80644 0.00210 0.00006 0.00151 0.00157 2.80801 + R20 3.35679 0.00108 0.00238 0.00104 0.00342 3.36021 + R21 2.63900 0.00018 0.00004 0.00096 0.00100 2.64000 + R22 2.63860 -0.00126 -0.00027 -0.00031 -0.00058 2.63802 + R23 2.62339 -0.00021 -0.00006 -0.00023 -0.00029 2.62310 + R24 2.04932 -0.00002 0.00001 0.00000 0.00001 2.04933 + R25 2.62592 0.00010 0.00049 0.00018 0.00067 2.62659 + R26 2.05137 -0.00260 -0.00040 -0.00084 -0.00124 2.05013 + R27 2.63221 -0.00053 -0.00016 0.00043 0.00028 2.63248 + R28 2.04922 0.00000 0.00001 0.00007 0.00007 2.04929 + R29 2.62781 -0.00026 -0.00009 -0.00057 -0.00066 2.62715 + R30 2.04944 0.00006 -0.00008 0.00042 0.00034 2.04977 + R31 2.04948 0.00003 -0.00001 0.00009 0.00008 2.04956 + R32 2.62652 0.00003 0.00059 0.00047 0.00106 2.62758 + R33 2.63093 -0.00038 -0.00079 -0.00030 -0.00109 2.62984 + R34 2.04971 0.00001 -0.00020 0.00030 0.00010 2.04981 + R35 2.63583 0.00036 -0.00002 -0.00246 -0.00247 2.63336 + R36 3.37547 0.00007 0.00010 0.00105 0.00115 3.37662 + R37 2.61962 0.00004 0.00069 -0.00079 -0.00010 2.61953 + R38 2.04953 -0.00045 0.00001 -0.00165 -0.00164 2.04789 + R39 2.64294 -0.00003 -0.00037 0.00013 -0.00024 2.64271 + R40 2.05160 -0.00001 -0.00000 0.00004 0.00004 2.05164 + R41 2.63321 0.00011 0.00064 0.00065 0.00129 2.63450 + R42 2.84166 0.00024 -0.00010 0.00129 0.00119 2.84285 + R43 2.05121 0.00000 -0.00009 0.00045 0.00036 2.05157 + R44 2.06913 0.00011 -0.00002 0.00196 0.00194 2.07106 + R45 2.06376 -0.00001 -0.00000 -0.00113 -0.00113 2.06263 + R46 2.06543 -0.00007 0.00001 -0.00126 -0.00126 2.06417 + R47 3.34434 -0.00158 -0.00160 -0.00346 -0.00507 3.33927 + R48 2.65903 0.00007 0.00144 -0.01252 -0.01108 2.64795 + R49 2.66051 -0.00175 -0.00152 0.00899 0.00747 2.66798 + R50 2.63045 -0.00038 -0.00147 0.00786 0.00638 2.63684 + R51 2.05144 0.00023 0.00009 0.00042 0.00050 2.05195 + R52 2.62637 0.00025 0.00153 -0.00771 -0.00618 2.62019 + R53 2.05311 -0.00064 -0.00020 -0.00105 -0.00125 2.05186 + R54 2.63450 0.00048 0.00167 -0.00585 -0.00418 2.63032 + R55 2.05443 0.00007 0.00016 -0.00074 -0.00058 2.05385 + R56 2.63854 0.00032 -0.00149 0.01217 0.01069 2.64923 + R57 2.05615 -0.00020 -0.00036 0.00002 -0.00034 2.05581 + R58 2.84562 0.00020 -0.00050 0.00585 0.00535 2.85097 + R59 2.07118 -0.00033 -0.00019 0.00084 0.00065 2.07184 + R60 2.07001 -0.00081 -0.00068 -0.00200 -0.00267 2.06733 + R61 2.06487 0.00016 0.00040 -0.00421 -0.00381 2.06106 + A1 2.10227 -0.00036 -0.00120 0.00240 0.00123 2.10351 + A2 2.10151 0.00030 0.00029 0.00085 0.00112 2.10263 + A3 2.07924 0.00007 0.00095 -0.00332 -0.00238 2.07686 + A4 2.09226 0.00013 0.00074 -0.00165 -0.00090 2.09136 + A5 2.09593 -0.00010 -0.00035 0.00110 0.00075 2.09668 + A6 2.09498 -0.00003 -0.00038 0.00054 0.00016 2.09514 + A7 2.11076 -0.00012 0.00003 -0.00070 -0.00067 2.11010 + A8 2.11488 -0.00018 -0.00122 0.00501 0.00379 2.11867 + A9 2.05741 0.00031 0.00124 -0.00434 -0.00310 2.05432 + A10 2.05179 0.00010 -0.00050 0.00401 0.00355 2.05534 + A11 2.10300 0.00168 0.00195 -0.00472 -0.00276 2.10025 + A12 2.12806 -0.00178 -0.00129 0.00049 -0.00079 2.12727 + A13 2.14436 0.00021 0.00048 -0.00416 -0.00364 2.14073 + A14 2.03089 -0.00129 0.00161 -0.00685 -0.00525 2.02564 + A15 2.10792 0.00107 -0.00210 0.01093 0.00882 2.11674 + A16 2.06448 0.00005 0.00060 -0.00025 0.00032 2.06479 + A17 2.09346 -0.00016 0.00101 -0.00412 -0.00320 2.09026 + A18 2.12490 0.00011 -0.00152 0.00485 0.00323 2.12812 + A19 1.62395 0.00440 0.00866 -0.00391 0.00425 1.62820 + A20 1.83849 -0.00104 0.01193 -0.00850 0.00673 1.84523 + A21 1.12647 0.00953 0.15141 -0.18182 -0.02987 1.09660 + A22 1.99297 -0.00019 -0.00007 0.00448 0.00440 1.99737 + A23 2.07792 -0.00025 -0.00147 0.00443 0.00297 2.08088 + A24 2.21217 0.00047 0.00159 -0.00887 -0.00729 2.20488 + A25 2.21994 -0.01255 -0.00767 0.00404 -0.00378 2.21616 + A26 1.95837 0.00499 0.00388 0.00245 0.00618 1.96455 + A27 2.10487 0.00756 0.00378 -0.00658 -0.00294 2.10192 + A28 2.06997 0.01048 0.00451 0.00726 0.01177 2.08174 + A29 2.12442 -0.00760 0.00200 -0.01032 -0.00831 2.11611 + A30 2.08880 -0.00288 -0.00652 0.00306 -0.00346 2.08534 + A31 2.13223 -0.00395 -0.00519 0.00269 -0.00249 2.12974 + A32 2.06558 0.00495 0.00492 -0.00109 0.00383 2.06941 + A33 2.08525 -0.00100 0.00031 -0.00162 -0.00131 2.08394 + A34 2.09565 0.00077 0.00017 0.00053 0.00070 2.09635 + A35 2.09689 -0.00062 -0.00162 0.00120 -0.00042 2.09646 + A36 2.09064 -0.00015 0.00145 -0.00172 -0.00027 2.09036 + A37 2.09991 0.00060 -0.00063 0.00136 0.00073 2.10064 + A38 2.08590 -0.00042 0.00020 -0.00098 -0.00078 2.08511 + A39 2.09721 -0.00018 0.00047 -0.00051 -0.00004 2.09716 + A40 2.09889 -0.00011 -0.00028 0.00043 0.00015 2.09905 + A41 2.08775 0.00010 0.00031 0.00005 0.00036 2.08811 + A42 2.09654 0.00001 -0.00003 -0.00048 -0.00051 2.09603 + A43 2.09458 0.00019 0.00034 -0.00007 0.00027 2.09485 + A44 2.08974 -0.00013 -0.00016 -0.00005 -0.00021 2.08952 + A45 2.09883 -0.00006 -0.00017 0.00015 -0.00003 2.09880 + A46 2.09206 -0.00046 0.00007 -0.00062 -0.00055 2.09151 + A47 2.09483 0.00020 0.00004 -0.00010 -0.00007 2.09476 + A48 2.09629 0.00026 -0.00010 0.00072 0.00062 2.09691 + A49 2.08979 0.00031 0.00042 -0.00048 -0.00005 2.08974 + A50 2.10119 -0.00020 -0.00096 0.00176 0.00080 2.10199 + A51 2.09216 -0.00011 0.00054 -0.00127 -0.00074 2.09143 + A52 2.09201 -0.00026 0.00000 -0.00096 -0.00096 2.09105 + A53 2.07328 -0.00151 0.00346 0.00472 0.00817 2.08145 + A54 2.11719 0.00176 -0.00336 -0.00362 -0.00699 2.11021 + A55 2.09061 -0.00008 -0.00024 0.00229 0.00206 2.09267 + A56 2.10028 0.00038 0.00022 -0.00649 -0.00627 2.09401 + A57 2.09219 -0.00030 0.00007 0.00408 0.00415 2.09633 + A58 2.11546 0.00016 -0.00012 -0.00087 -0.00099 2.11447 + A59 2.08137 -0.00013 0.00021 -0.00046 -0.00025 2.08112 + A60 2.08624 -0.00003 -0.00007 0.00133 0.00126 2.08750 + A61 2.06242 -0.00013 0.00050 -0.00098 -0.00048 2.06194 + A62 2.10479 0.00021 -0.00016 0.00284 0.00267 2.10745 + A63 2.11589 -0.00008 -0.00036 -0.00196 -0.00233 2.11356 + A64 2.11560 0.00000 -0.00049 0.00092 0.00044 2.11604 + A65 2.07918 0.00004 0.00088 -0.00117 -0.00030 2.07888 + A66 2.08829 -0.00005 -0.00037 0.00027 -0.00011 2.08818 + A67 1.79213 0.00656 -0.00497 0.00639 0.00142 1.79355 + A68 1.93032 -0.00005 -0.00109 -0.00221 -0.00330 1.92702 + A69 1.94231 -0.00000 0.00028 0.00098 0.00125 1.94356 + A70 1.93901 0.00010 0.00063 -0.00015 0.00047 1.93949 + A71 1.88142 -0.00004 0.00003 -0.00225 -0.00222 1.87920 + A72 1.87474 -0.00003 -0.00024 0.00091 0.00067 1.87541 + A73 1.89366 0.00002 0.00038 0.00274 0.00311 1.89677 + A74 1.21763 -0.00059 -0.03419 0.06121 0.02702 1.24465 + A75 2.12279 -0.00025 0.00017 0.01744 0.01763 2.14042 + A76 2.13923 -0.00053 -0.00095 -0.02106 -0.02201 2.11722 + A77 2.02069 0.00080 0.00099 0.00372 0.00467 2.02536 + A78 2.13010 -0.00020 -0.00086 -0.00309 -0.00397 2.12614 + A79 2.07560 0.00010 -0.00009 0.00405 0.00398 2.07959 + A80 2.07747 0.00010 0.00094 -0.00097 -0.00001 2.07746 + A81 2.12873 -0.00033 -0.00053 -0.00083 -0.00139 2.12734 + A82 2.07810 -0.00042 -0.00028 -0.00098 -0.00126 2.07684 + A83 2.07631 0.00075 0.00081 0.00175 0.00256 2.07887 + A84 2.12122 -0.00021 0.00006 0.00346 0.00347 2.12469 + A85 2.07850 0.00001 0.00008 -0.00325 -0.00319 2.07531 + A86 2.08344 0.00020 -0.00013 -0.00012 -0.00027 2.08317 + A87 2.12312 0.00011 -0.00016 -0.00114 -0.00134 2.12179 + A88 2.07586 0.00010 0.00042 0.00149 0.00191 2.07776 + A89 2.08421 -0.00021 -0.00026 -0.00036 -0.00063 2.08358 + A90 2.04228 -0.00017 0.00034 -0.00245 -0.00217 2.04012 + A91 2.12688 -0.00007 -0.00348 0.01464 0.01112 2.13800 + A92 2.11402 0.00024 0.00313 -0.01223 -0.00913 2.10489 + A93 1.94194 -0.00014 -0.00124 -0.00168 -0.00292 1.93902 + A94 1.94697 -0.00029 -0.00190 0.00685 0.00494 1.95192 + A95 1.93713 0.00054 0.00264 -0.00315 -0.00053 1.93660 + A96 1.87117 0.00002 0.00191 -0.00885 -0.00693 1.86424 + A97 1.88016 -0.00011 -0.00165 0.00384 0.00219 1.88235 + A98 1.88338 -0.00003 0.00026 0.00288 0.00312 1.88651 + D1 -0.01866 0.00018 0.00758 -0.01299 -0.00540 -0.02406 + D2 3.12858 0.00004 0.00315 -0.01118 -0.00804 3.12054 + D3 -3.14088 -0.00004 0.00473 -0.00844 -0.00369 3.13862 + D4 0.00636 -0.00018 0.00030 -0.00664 -0.00633 0.00003 + D5 0.01808 -0.00010 -0.00101 0.00718 0.00617 0.02426 + D6 -3.09542 -0.00030 -0.00464 -0.01172 -0.01630 -3.11172 + D7 3.14055 0.00012 0.00180 0.00274 0.00453 -3.13811 + D8 0.02704 -0.00008 -0.00183 -0.01616 -0.01794 0.00910 + D9 -0.00396 0.00007 -0.00473 0.00684 0.00211 -0.00185 + D10 -3.12795 -0.00028 -0.00850 0.00867 0.00016 -3.12779 + D11 3.13199 0.00021 -0.00029 0.00504 0.00475 3.13674 + D12 0.00800 -0.00014 -0.00407 0.00686 0.00280 0.01080 + D13 0.02585 -0.00036 -0.00453 0.00485 0.00032 0.02616 + D14 -3.08845 -0.00057 -0.01380 0.01399 0.00021 -3.08824 + D15 -3.13279 -0.00003 -0.00089 0.00317 0.00227 -3.13052 + D16 0.03610 -0.00024 -0.01016 0.01232 0.00216 0.03827 + D17 -0.02668 0.00044 0.01148 -0.01086 0.00062 -0.02606 + D18 3.10898 0.00018 0.01821 -0.02528 -0.00703 3.10195 + D19 3.08719 0.00072 0.02092 -0.02023 0.00069 3.08789 + D20 -0.06033 0.00046 0.02765 -0.03465 -0.00696 -0.06729 + D21 3.07839 0.00078 -0.00135 -0.01092 -0.01228 3.06611 + D22 -0.04691 -0.00025 -0.00494 -0.01307 -0.01802 -0.06494 + D23 -0.03469 0.00052 -0.01104 -0.00142 -0.01245 -0.04714 + D24 3.12319 -0.00051 -0.01464 -0.00357 -0.01820 3.10500 + D25 0.00502 -0.00022 -0.00879 0.00493 -0.00385 0.00118 + D26 3.11800 -0.00002 -0.00505 0.02403 0.01903 3.13702 + D27 -3.13038 0.00006 -0.01579 0.02002 0.00424 -3.12614 + D28 -0.01741 0.00026 -0.01206 0.03913 0.02712 0.00971 + D29 -2.99793 -0.00595 -0.02535 0.02418 -0.00091 -2.99884 + D30 -1.87358 0.00526 0.13423 -0.16528 -0.03131 -1.90489 + D31 0.13786 -0.00620 -0.01878 0.01004 -0.00849 0.12936 + D32 1.26221 0.00500 0.14080 -0.17943 -0.03889 1.22332 + D33 -1.42766 -0.00475 -0.00360 -0.02784 -0.03319 -1.46085 + D34 1.71748 -0.00261 -0.00181 0.00242 -0.00106 1.71642 + D35 3.01337 -0.00075 -0.00841 -0.03432 -0.04106 2.97231 + D36 -0.12468 0.00140 -0.00662 -0.00406 -0.00893 -0.13361 + D37 -0.14883 0.00307 -0.06289 0.22706 0.16513 0.01630 + D38 1.35234 0.01158 -0.01262 0.17075 0.15717 1.50951 + D39 3.03288 0.00242 0.00634 0.04571 0.05201 3.08489 + D40 -0.10964 0.00027 0.00235 0.05019 0.05251 -0.05713 + D41 -0.11253 0.00010 0.00440 0.01318 0.01761 -0.09492 + D42 3.02814 -0.00205 0.00041 0.01766 0.01812 3.04625 + D43 2.36848 -0.00305 -0.03088 -0.02938 -0.06026 2.30822 + D44 -0.79069 -0.00342 -0.02725 -0.03052 -0.05776 -0.84845 + D45 -0.77220 -0.00095 -0.02700 -0.03375 -0.06075 -0.83295 + D46 2.35182 -0.00131 -0.02337 -0.03489 -0.05826 2.29356 + D47 2.64735 -0.00308 -0.02582 -0.01010 -0.03591 2.61143 + D48 -0.49519 -0.00525 -0.02981 -0.00557 -0.03540 -0.53058 + D49 3.13156 0.00009 0.00643 -0.00409 0.00235 3.13391 + D50 -0.01568 -0.00006 0.00551 -0.00240 0.00312 -0.01256 + D51 0.00773 0.00040 0.00273 -0.00294 -0.00021 0.00752 + D52 -3.13950 0.00024 0.00181 -0.00125 0.00055 -3.13895 + D53 -3.12989 0.00004 -0.00518 0.00601 0.00083 -3.12905 + D54 -0.00788 -0.00028 -0.00278 -0.00159 -0.00436 -0.01223 + D55 -0.00539 -0.00034 -0.00169 0.00494 0.00325 -0.00214 + D56 3.11663 -0.00067 0.00071 -0.00265 -0.00194 3.11468 + D57 -0.00812 -0.00019 -0.00168 0.00038 -0.00130 -0.00942 + D58 3.13458 -0.00014 -0.00089 -0.00223 -0.00313 3.13145 + D59 3.13910 -0.00003 -0.00076 -0.00131 -0.00206 3.13703 + D60 -0.00139 0.00002 0.00003 -0.00392 -0.00389 -0.00528 + D61 0.00339 0.00007 -0.00039 -0.00438 -0.00477 -0.00138 + D62 3.13513 -0.00001 0.00010 -0.00089 -0.00079 3.13434 + D63 -3.11849 0.00040 -0.00281 0.00327 0.00047 -3.11803 + D64 0.01325 0.00032 -0.00232 0.00676 0.00445 0.01769 + D65 0.00608 -0.00010 -0.00042 0.00021 -0.00022 0.00586 + D66 -3.13121 0.00003 -0.00053 0.00056 0.00002 -3.13119 + D67 -3.13662 -0.00015 -0.00121 0.00283 0.00162 -3.13501 + D68 0.00927 -0.00002 -0.00132 0.00318 0.00185 0.01113 + D69 -0.00370 0.00016 0.00146 0.00179 0.00324 -0.00046 + D70 3.13359 0.00003 0.00157 0.00144 0.00301 3.13659 + D71 -3.13539 0.00024 0.00096 -0.00172 -0.00076 -3.13615 + D72 0.00190 0.00011 0.00107 -0.00207 -0.00100 0.00090 + D73 -0.01099 0.00073 0.00651 -0.00362 0.00289 -0.00811 + D74 3.09066 0.00029 0.00955 0.00043 0.01000 3.10065 + D75 3.12028 0.00048 0.00682 -0.00193 0.00488 3.12516 + D76 -0.06126 0.00004 0.00987 0.00211 0.01199 -0.04927 + D77 0.02599 -0.00039 -0.00410 0.00352 -0.00057 0.02542 + D78 -3.13189 -0.00031 -0.00290 0.00419 0.00130 -3.13059 + D79 -3.10533 -0.00014 -0.00440 0.00183 -0.00256 -3.10790 + D80 0.01998 -0.00006 -0.00320 0.00250 -0.00069 0.01928 + D81 -0.01604 -0.00052 -0.00280 0.00099 -0.00182 -0.01786 + D82 3.14111 -0.00081 -0.00758 0.00979 0.00219 -3.13988 + D83 -3.11666 0.00001 -0.00607 -0.00335 -0.00940 -3.12607 + D84 0.04049 -0.00028 -0.01085 0.00545 -0.00539 0.03510 + D85 2.35298 -0.00328 -0.09592 -0.00011 -0.09603 2.25695 + D86 -0.82916 -0.00377 -0.09275 0.00406 -0.08869 -0.91784 + D87 0.02895 -0.00004 -0.00344 0.00181 -0.00163 0.02732 + D88 -3.12921 0.00006 -0.00137 0.00144 0.00008 -3.12913 + D89 -3.12813 0.00025 0.00131 -0.00705 -0.00574 -3.13386 + D90 -0.00310 0.00035 0.00339 -0.00741 -0.00403 -0.00713 + D91 -0.01422 0.00038 0.00579 -0.00189 0.00390 -0.01032 + D92 -3.14152 0.00036 0.00690 0.00555 0.01246 -3.12906 + D93 -3.13920 0.00028 0.00371 -0.00151 0.00220 -3.13700 + D94 0.01669 0.00026 0.00481 0.00594 0.01076 0.02744 + D95 -0.01339 -0.00016 -0.00200 -0.00076 -0.00277 -0.01615 + D96 -3.13861 -0.00024 -0.00322 -0.00142 -0.00464 3.13993 + D97 3.11382 -0.00014 -0.00311 -0.00821 -0.01132 3.10250 + D98 -0.01141 -0.00022 -0.00434 -0.00887 -0.01319 -0.02460 + D99 1.39587 0.00001 -0.00680 0.00446 -0.00235 1.39353 + D100 -2.79652 -0.00008 -0.00730 0.00080 -0.00650 -2.80302 + D101 -0.68438 0.00001 -0.00620 0.00485 -0.00135 -0.68573 + D102 -1.73099 -0.00001 -0.00567 0.01212 0.00645 -1.72453 + D103 0.35980 -0.00009 -0.00617 0.00846 0.00230 0.36210 + D104 2.47195 -0.00001 -0.00507 0.01252 0.00745 2.47940 + D105 1.31325 -0.00564 0.09893 -0.25751 -0.15858 1.15468 + D106 -1.86287 -0.00465 0.10872 -0.25394 -0.14522 -2.00809 + D107 3.09528 0.00111 0.00065 -0.00209 -0.00130 3.09398 + D108 -0.05090 0.00081 0.00681 -0.00564 0.00130 -0.04960 + D109 -0.01400 0.00021 -0.00850 -0.00494 -0.01348 -0.02748 + D110 3.12301 -0.00009 -0.00233 -0.00849 -0.01088 3.11213 + D111 -3.09505 -0.00082 -0.00410 0.01000 0.00603 -3.08903 + D112 0.03642 -0.00077 -0.00373 0.00206 -0.00153 0.03489 + D113 0.01389 0.00009 0.00516 0.01367 0.01883 0.03272 + D114 -3.13782 0.00015 0.00553 0.00573 0.01127 -3.12655 + D115 -0.00153 -0.00024 0.00598 -0.01170 -0.00570 -0.00723 + D116 3.13231 -0.00011 0.00656 0.00019 0.00677 3.13908 + D117 -3.13853 0.00007 -0.00019 -0.00815 -0.00831 3.13635 + D118 -0.00469 0.00020 0.00038 0.00374 0.00416 -0.00053 + D119 0.00173 -0.00039 0.00084 -0.00615 -0.00522 -0.00349 + D120 -3.14005 -0.00008 -0.00154 -0.01529 -0.01677 3.12636 + D121 -3.12975 -0.00044 0.00048 0.00180 0.00236 -3.12739 + D122 0.01165 -0.00012 -0.00191 -0.00734 -0.00918 0.00246 + D123 0.01725 -0.00007 0.00035 0.01907 0.01941 0.03667 + D124 -3.12033 -0.00008 0.00404 0.03153 0.03568 -3.08465 + D125 -3.11657 -0.00019 -0.00023 0.00716 0.00690 -3.10967 + D126 0.02904 -0.00020 0.00347 0.01962 0.02317 0.05220 + D127 -0.01737 0.00037 -0.00368 -0.01034 -0.01402 -0.03139 + D128 3.12024 0.00038 -0.00739 -0.02264 -0.02991 3.09034 + D129 3.12442 0.00006 -0.00129 -0.00116 -0.00244 3.12198 + D130 -0.02115 0.00006 -0.00499 -0.01345 -0.01832 -0.03948 + D131 1.93864 0.00004 -0.08610 0.17142 0.08530 2.02394 + D132 -2.25582 -0.00022 -0.08579 0.16366 0.07785 -2.17797 + D133 -0.15486 -0.00009 -0.08495 0.16980 0.08483 -0.07003 + D134 -1.19878 0.00003 -0.08224 0.18436 0.10214 -1.09664 + D135 0.88995 -0.00023 -0.08193 0.17661 0.09469 0.98464 + D136 2.99091 -0.00010 -0.08109 0.18274 0.10167 3.09258 + Item Value Threshold Converged? + Maximum Force 0.012552 0.000450 NO + RMS Force 0.001968 0.000300 NO + Maximum Displacement 1.482484 0.001800 NO + RMS Displacement 0.267043 0.001200 NO + Predicted change in Energy=-1.699647D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.927931 -1.337596 2.636822 + 2 6 0 1.987364 -2.162521 2.993634 + 3 6 0 2.852884 -2.636284 2.017020 + 4 6 0 2.674142 -2.297909 0.677434 + 5 6 0 1.622466 -1.447424 0.359514 + 6 6 0 0.743135 -0.958354 1.311055 + 7 1 0 0.244249 -0.963996 3.390344 + 8 1 0 2.136804 -2.438253 4.031373 + 9 1 0 3.679832 -3.291303 2.265208 + 10 1 0 -0.071483 -0.291626 1.050382 + 11 53 0 1.443636 -0.903582 -1.702188 + 12 6 0 3.587985 -2.879507 -0.390350 + 13 8 0 3.271769 -2.564649 -1.582979 + 14 8 0 4.529112 -3.597165 -0.050440 + 15 6 0 -0.068660 0.533202 -1.318303 + 16 6 0 -1.380753 0.305914 -1.190861 + 17 6 0 -2.283984 1.435221 -0.849047 + 18 6 0 -3.470480 1.672393 -1.547373 + 19 6 0 -1.936959 2.268944 0.215490 + 20 6 0 -4.289512 2.734037 -1.188376 + 21 1 0 -3.752599 1.030500 -2.374678 + 22 6 0 -2.762264 3.327363 0.576782 + 23 1 0 -1.028585 2.070671 0.774520 + 24 6 0 -3.939879 3.561847 -0.123915 + 25 1 0 -5.204061 2.916812 -1.741728 + 26 1 0 -2.485968 3.964611 1.409929 + 27 1 0 -4.587606 4.384369 0.159314 + 28 6 0 -4.715507 -1.709845 -0.822015 + 29 6 0 -3.475907 -1.315519 -0.330834 + 30 6 0 -3.343040 -0.961093 1.010289 + 31 6 0 -4.450507 -0.982570 1.843708 + 32 6 0 -5.703357 -1.386613 1.371682 + 33 6 0 -5.813161 -1.757012 0.032163 + 34 1 0 -4.833760 -1.973244 -1.867595 + 35 1 0 -2.378547 -0.651819 1.395643 + 36 1 0 -4.337075 -0.693166 2.883938 + 37 1 0 -6.773992 -2.076235 -0.359658 + 38 16 0 -2.061987 -1.320026 -1.423344 + 39 1 0 0.321903 1.543156 -1.261099 + 40 6 0 -6.902603 -1.391172 2.279930 + 41 1 0 -7.310781 -0.378906 2.379111 + 42 1 0 -7.695353 -2.031179 1.888391 + 43 1 0 -6.636632 -1.736745 3.281422 + 44 16 0 2.593307 3.317461 -1.920419 + 45 6 0 2.739659 2.776728 -0.244496 + 46 6 0 3.680669 1.821313 0.161878 + 47 6 0 1.919566 3.310941 0.773020 + 48 6 0 3.819218 1.447580 1.499091 + 49 1 0 4.318940 1.357023 -0.583844 + 50 6 0 2.065367 2.940658 2.101230 + 51 1 0 1.164061 4.044776 0.509098 + 52 6 0 3.035085 2.010822 2.501737 + 53 1 0 4.563092 0.699800 1.761233 + 54 1 0 1.417611 3.392153 2.849606 + 55 6 0 3.218826 1.672878 3.960543 + 56 1 0 3.535627 2.552861 4.532636 + 57 1 0 2.289968 1.316986 4.415920 + 58 1 0 3.977111 0.899600 4.089368 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1251143 0.0697915 0.0624794 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5006.3859047893 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5006.3328146180 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5006.3236217708 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.08D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 8.68D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.997358 0.066901 -0.023756 -0.015363 Ang= 8.33 deg. + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999510 -0.009411 -0.025434 0.015649 Ang= -3.59 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72560172. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 1021. + Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1998 1687. + Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 4894. + Iteration 1 A^-1*A deviation from orthogonality is 3.59D-14 for 1347 1309. + Error on total polarization charges = 0.06499 + SCF Done: E(RwB97XD) = -8986.06036924 A.U. after 18 cycles + NFock= 18 Conv=0.47D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.77 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001084868 0.001986171 0.000040268 + 2 6 0.000822229 -0.000598732 -0.000281485 + 3 6 -0.000655788 -0.000275941 0.000416431 + 4 6 -0.000608300 -0.000286398 -0.000549264 + 5 6 0.002152772 -0.001485969 -0.000092978 + 6 6 -0.000511628 0.001544041 -0.000866338 + 7 1 -0.000190256 0.000044864 0.000204135 + 8 1 -0.000158072 -0.000023657 -0.000002106 + 9 1 -0.000018425 0.000198135 0.000664007 + 10 1 0.001416091 -0.001351206 -0.000251818 + 11 53 -0.002760251 0.002755398 0.003498894 + 12 6 0.000795676 -0.000553660 -0.003648389 + 13 8 -0.000083448 0.001620054 0.001913732 + 14 8 -0.000363911 0.000536632 0.001325456 + 15 6 0.001792107 0.001250584 -0.000930613 + 16 6 -0.000732168 -0.002142915 -0.000401607 + 17 6 0.000458658 0.000274026 0.000758020 + 18 6 0.000024480 -0.000988387 -0.000105577 + 19 6 -0.000234028 0.000213768 0.000708403 + 20 6 0.000415008 0.000265401 0.000067094 + 21 1 0.000113131 -0.000438718 0.000034681 + 22 6 0.000251509 0.000286983 -0.000306904 + 23 1 0.000156221 0.000239862 -0.000043838 + 24 6 -0.000329041 -0.000128380 -0.000164012 + 25 1 -0.000050234 -0.000059155 0.000085219 + 26 1 -0.000110885 -0.000147901 -0.000039360 + 27 1 0.000071332 -0.000005836 -0.000047307 + 28 6 -0.000003407 -0.000257823 -0.000251405 + 29 6 0.000791779 0.000523034 -0.000473353 + 30 6 0.000494167 0.000201525 0.000111553 + 31 6 -0.000405058 -0.000220895 0.000446089 + 32 6 -0.000168327 0.000212249 -0.000211182 + 33 6 -0.000092359 -0.000015378 -0.000372023 + 34 1 0.000193001 -0.000257914 0.000100379 + 35 1 0.000248925 -0.000558154 0.001070586 + 36 1 -0.000073298 0.000057716 -0.000011312 + 37 1 0.000108250 0.000146013 0.000111701 + 38 16 -0.002179304 0.000285338 -0.001023681 + 39 1 0.002004389 -0.000652517 -0.001301711 + 40 6 0.000615319 0.000846628 -0.000373876 + 41 1 0.000109934 -0.000506233 0.000105906 + 42 1 -0.000243054 -0.000292243 -0.000033168 + 43 1 -0.000076584 -0.000066883 0.000358736 + 44 16 -0.000826554 -0.000827092 -0.000096181 + 45 6 -0.001228162 0.004104380 0.000146076 + 46 6 -0.000641440 -0.002976106 0.001352148 + 47 6 -0.000359916 -0.000759819 -0.001231173 + 48 6 0.000310895 -0.000999114 -0.000636007 + 49 1 0.000363841 0.000105935 0.000033041 + 50 6 0.001068340 -0.001822375 0.001325340 + 51 1 -0.000166832 -0.000122801 -0.000330003 + 52 6 -0.002294770 0.003733819 0.001072610 + 53 1 0.000610232 -0.000119461 0.000039785 + 54 1 0.000223211 -0.000167339 -0.000003103 + 55 6 -0.000549251 0.000052562 -0.001578632 + 56 1 -0.000113568 -0.000635518 -0.000662836 + 57 1 -0.000870692 -0.000340560 -0.000304920 + 58 1 0.000402645 -0.001400035 0.000635873 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004104380 RMS 0.000999224 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.031159196 RMS 0.002277215 + Search for a local minimum. + Step number 42 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Iteration 1 RMS(Cart)= 0.24017695 RMS(Int)= 0.00758689 + Iteration 2 RMS(Cart)= 0.03295526 RMS(Int)= 0.00015662 + Iteration 3 RMS(Cart)= 0.00040135 RMS(Int)= 0.00000004 + Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 + Update second derivatives using D2CorX and points 31 38 39 41 40 + DE= 1.14D-03 DEPred=-1.70D-03 R=-6.73D-01 + Trust test=-6.73D-01 RLast= 6.34D-01 DXMaxT set to 2.24D-01 + ITU= -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 + ITU= 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 + ITU= 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.63643. + Iteration 1 RMS(Cart)= 0.16085520 RMS(Int)= 0.00459434 + Iteration 2 RMS(Cart)= 0.00979245 RMS(Int)= 0.00015862 + Iteration 3 RMS(Cart)= 0.00002959 RMS(Int)= 0.00015846 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015846 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62648 0.00012 0.00031 0.00000 -0.00073 2.62576 + R2 2.62807 -0.00002 -0.00044 0.00000 0.00062 2.62869 + R3 2.04712 0.00048 0.00042 0.00000 0.00153 2.04865 + R4 2.62287 0.00026 -0.00016 0.00000 0.00046 2.62333 + R5 2.04860 0.00002 0.00005 0.00000 0.00009 2.04869 + R6 2.63445 0.00029 0.00030 0.00000 -0.00143 2.63302 + R7 2.04815 -0.00006 -0.00004 0.00000 -0.00022 2.04793 + R8 2.62537 -0.00145 -0.00117 0.00000 -0.00097 2.62440 + R9 2.87332 0.00056 0.00111 0.00000 0.00212 2.87544 + R10 2.61456 0.00067 0.00030 0.00000 0.00275 2.61730 + R11 4.04533 -0.00043 -0.00360 0.00000 -0.00546 4.03987 + R12 2.04401 -0.00016 -0.00045 0.00000 0.00489 2.04890 + R13 3.98365 0.00117 0.00074 0.00000 0.02525 4.00890 + R14 8.17075 0.00004 -0.06547 0.00000 0.04125 8.21200 + R15 2.40589 -0.00147 -0.00193 0.00000 -0.00149 2.40440 + R16 2.32535 0.00096 0.00085 0.00000 0.00247 2.32782 + R17 2.52822 0.00405 0.00036 0.00000 0.00007 2.52828 + R18 2.04499 0.00125 0.00023 0.00000 0.00436 2.04936 + R19 2.80644 0.00210 0.00006 0.00000 0.00163 2.80807 + R20 3.35679 0.00108 0.00238 0.00000 0.00580 3.36259 + R21 2.63900 0.00018 0.00004 0.00000 0.00104 2.64004 + R22 2.63860 -0.00126 -0.00027 0.00000 -0.00085 2.63775 + R23 2.62339 -0.00021 -0.00006 0.00000 -0.00035 2.62304 + R24 2.04932 -0.00002 0.00001 0.00000 0.00001 2.04934 + R25 2.62592 0.00010 0.00049 0.00000 0.00115 2.62708 + R26 2.05137 -0.00260 -0.00040 0.00000 -0.00163 2.04973 + R27 2.63221 -0.00053 -0.00016 0.00000 0.00012 2.63233 + R28 2.04922 0.00000 0.00001 0.00000 0.00008 2.04929 + R29 2.62781 -0.00026 -0.00009 0.00000 -0.00075 2.62706 + R30 2.04944 0.00006 -0.00008 0.00000 0.00025 2.04969 + R31 2.04948 0.00003 -0.00001 0.00000 0.00006 2.04954 + R32 2.62652 0.00003 0.00059 0.00000 0.00165 2.62817 + R33 2.63093 -0.00038 -0.00079 0.00000 -0.00188 2.62905 + R34 2.04971 0.00001 -0.00020 0.00000 -0.00010 2.04961 + R35 2.63583 0.00036 -0.00002 0.00000 -0.00249 2.63335 + R36 3.37547 0.00007 0.00010 0.00000 0.00125 3.37672 + R37 2.61962 0.00004 0.00069 0.00000 0.00059 2.62022 + R38 2.04953 -0.00045 0.00001 0.00000 -0.00163 2.04790 + R39 2.64294 -0.00003 -0.00037 0.00000 -0.00060 2.64234 + R40 2.05160 -0.00001 -0.00000 0.00000 0.00003 2.05163 + R41 2.63321 0.00011 0.00064 0.00000 0.00192 2.63514 + R42 2.84166 0.00024 -0.00010 0.00000 0.00108 2.84274 + R43 2.05121 0.00000 -0.00009 0.00000 0.00028 2.05148 + R44 2.06913 0.00011 -0.00002 0.00000 0.00192 2.07105 + R45 2.06376 -0.00001 -0.00000 0.00000 -0.00113 2.06263 + R46 2.06543 -0.00007 0.00001 0.00000 -0.00125 2.06418 + R47 3.34434 -0.00158 -0.00160 0.00000 -0.00667 3.33767 + R48 2.65903 0.00007 0.00144 0.00000 -0.00964 2.64939 + R49 2.66051 -0.00175 -0.00152 0.00000 0.00595 2.66646 + R50 2.63045 -0.00038 -0.00147 0.00000 0.00491 2.63537 + R51 2.05144 0.00023 0.00009 0.00000 0.00059 2.05203 + R52 2.62637 0.00025 0.00153 0.00000 -0.00465 2.62172 + R53 2.05311 -0.00064 -0.00020 0.00000 -0.00145 2.05166 + R54 2.63450 0.00048 0.00167 0.00000 -0.00251 2.63199 + R55 2.05443 0.00007 0.00016 0.00000 -0.00042 2.05401 + R56 2.63854 0.00032 -0.00149 0.00000 0.00920 2.64774 + R57 2.05615 -0.00020 -0.00036 0.00000 -0.00069 2.05546 + R58 2.84562 0.00020 -0.00050 0.00000 0.00485 2.85048 + R59 2.07118 -0.00033 -0.00019 0.00000 0.00047 2.07165 + R60 2.07001 -0.00081 -0.00068 0.00000 -0.00335 2.06665 + R61 2.06487 0.00016 0.00040 0.00000 -0.00341 2.06146 + A1 2.10227 -0.00036 -0.00120 0.00000 0.00005 2.10233 + A2 2.10151 0.00030 0.00029 0.00000 0.00140 2.10291 + A3 2.07924 0.00007 0.00095 0.00000 -0.00144 2.07780 + A4 2.09226 0.00013 0.00074 0.00000 -0.00015 2.09211 + A5 2.09593 -0.00010 -0.00035 0.00000 0.00039 2.09632 + A6 2.09498 -0.00003 -0.00038 0.00000 -0.00023 2.09476 + A7 2.11076 -0.00012 0.00003 0.00000 -0.00063 2.11013 + A8 2.11488 -0.00018 -0.00122 0.00000 0.00257 2.11745 + A9 2.05741 0.00031 0.00124 0.00000 -0.00186 2.05555 + A10 2.05179 0.00010 -0.00050 0.00000 0.00306 2.05485 + A11 2.10300 0.00168 0.00195 0.00000 -0.00080 2.10221 + A12 2.12806 -0.00178 -0.00129 0.00000 -0.00207 2.12599 + A13 2.14436 0.00021 0.00048 0.00000 -0.00313 2.14123 + A14 2.03089 -0.00129 0.00161 0.00000 -0.00362 2.02727 + A15 2.10792 0.00107 -0.00210 0.00000 0.00674 2.11466 + A16 2.06448 0.00005 0.00060 0.00000 0.00090 2.06537 + A17 2.09346 -0.00016 0.00101 0.00000 -0.00222 2.09124 + A18 2.12490 0.00011 -0.00152 0.00000 0.00167 2.12657 + A19 1.62395 0.00440 0.00866 0.00000 0.01231 1.63626 + A20 1.83849 -0.00104 0.01193 0.00000 0.02058 1.85907 + A21 1.12647 0.00953 0.15141 0.00000 0.12159 1.24807 + A22 1.99297 -0.00019 -0.00007 0.00000 0.00432 1.99729 + A23 2.07792 -0.00025 -0.00147 0.00000 0.00149 2.07941 + A24 2.21217 0.00047 0.00159 0.00000 -0.00571 2.20646 + A25 2.21994 -0.01255 -0.00767 0.00000 -0.01146 2.20848 + A26 1.95837 0.00499 0.00388 0.00000 0.01005 1.96842 + A27 2.10487 0.00756 0.00378 0.00000 0.00082 2.10568 + A28 2.06997 0.01048 0.00451 0.00000 0.01627 2.08624 + A29 2.12442 -0.00760 0.00200 0.00000 -0.00630 2.11811 + A30 2.08880 -0.00288 -0.00652 0.00000 -0.00998 2.07882 + A31 2.13223 -0.00395 -0.00519 0.00000 -0.00768 2.12455 + A32 2.06558 0.00495 0.00492 0.00000 0.00875 2.07433 + A33 2.08525 -0.00100 0.00031 0.00000 -0.00100 2.08425 + A34 2.09565 0.00077 0.00017 0.00000 0.00087 2.09652 + A35 2.09689 -0.00062 -0.00162 0.00000 -0.00205 2.09484 + A36 2.09064 -0.00015 0.00145 0.00000 0.00117 2.09181 + A37 2.09991 0.00060 -0.00063 0.00000 0.00011 2.10002 + A38 2.08590 -0.00042 0.00020 0.00000 -0.00058 2.08532 + A39 2.09721 -0.00018 0.00047 0.00000 0.00043 2.09763 + A40 2.09889 -0.00011 -0.00028 0.00000 -0.00012 2.09877 + A41 2.08775 0.00010 0.00031 0.00000 0.00067 2.08842 + A42 2.09654 0.00001 -0.00003 0.00000 -0.00055 2.09600 + A43 2.09458 0.00019 0.00034 0.00000 0.00061 2.09518 + A44 2.08974 -0.00013 -0.00016 0.00000 -0.00038 2.08936 + A45 2.09883 -0.00006 -0.00017 0.00000 -0.00020 2.09863 + A46 2.09206 -0.00046 0.00007 0.00000 -0.00049 2.09158 + A47 2.09483 0.00020 0.00004 0.00000 -0.00003 2.09479 + A48 2.09629 0.00026 -0.00010 0.00000 0.00052 2.09681 + A49 2.08979 0.00031 0.00042 0.00000 0.00037 2.09016 + A50 2.10119 -0.00020 -0.00096 0.00000 -0.00015 2.10103 + A51 2.09216 -0.00011 0.00054 0.00000 -0.00020 2.09196 + A52 2.09201 -0.00026 0.00000 0.00000 -0.00096 2.09105 + A53 2.07328 -0.00151 0.00346 0.00000 0.01163 2.08491 + A54 2.11719 0.00176 -0.00336 0.00000 -0.01035 2.10684 + A55 2.09061 -0.00008 -0.00024 0.00000 0.00183 2.09244 + A56 2.10028 0.00038 0.00022 0.00000 -0.00604 2.09424 + A57 2.09219 -0.00030 0.00007 0.00000 0.00422 2.09641 + A58 2.11546 0.00016 -0.00012 0.00000 -0.00111 2.11435 + A59 2.08137 -0.00013 0.00021 0.00000 -0.00003 2.08133 + A60 2.08624 -0.00003 -0.00007 0.00000 0.00119 2.08744 + A61 2.06242 -0.00013 0.00050 0.00000 0.00002 2.06244 + A62 2.10479 0.00021 -0.00016 0.00000 0.00251 2.10729 + A63 2.11589 -0.00008 -0.00036 0.00000 -0.00269 2.11320 + A64 2.11560 0.00000 -0.00049 0.00000 -0.00005 2.11555 + A65 2.07918 0.00004 0.00088 0.00000 0.00057 2.07976 + A66 2.08829 -0.00005 -0.00037 0.00000 -0.00049 2.08780 + A67 1.79213 0.00656 -0.00497 0.00000 -0.00356 1.78857 + A68 1.93032 -0.00005 -0.00109 0.00000 -0.00439 1.92593 + A69 1.94231 -0.00000 0.00028 0.00000 0.00153 1.94383 + A70 1.93901 0.00010 0.00063 0.00000 0.00110 1.94011 + A71 1.88142 -0.00004 0.00003 0.00000 -0.00219 1.87924 + A72 1.87474 -0.00003 -0.00024 0.00000 0.00043 1.87517 + A73 1.89366 0.00002 0.00038 0.00000 0.00349 1.89715 + A74 1.21763 -0.00059 -0.03419 0.00000 -0.00718 1.21045 + A75 2.12279 -0.00025 0.00017 0.00000 0.01778 2.14058 + A76 2.13923 -0.00053 -0.00095 0.00000 -0.02298 2.11625 + A77 2.02069 0.00080 0.00099 0.00000 0.00562 2.02631 + A78 2.13010 -0.00020 -0.00086 0.00000 -0.00483 2.12527 + A79 2.07560 0.00010 -0.00009 0.00000 0.00389 2.07950 + A80 2.07747 0.00010 0.00094 0.00000 0.00094 2.07840 + A81 2.12873 -0.00033 -0.00053 0.00000 -0.00193 2.12680 + A82 2.07810 -0.00042 -0.00028 0.00000 -0.00153 2.07657 + A83 2.07631 0.00075 0.00081 0.00000 0.00338 2.07969 + A84 2.12122 -0.00021 0.00006 0.00000 0.00353 2.12475 + A85 2.07850 0.00001 0.00008 0.00000 -0.00311 2.07539 + A86 2.08344 0.00020 -0.00013 0.00000 -0.00040 2.08304 + A87 2.12312 0.00011 -0.00016 0.00000 -0.00151 2.12161 + A88 2.07586 0.00010 0.00042 0.00000 0.00233 2.07818 + A89 2.08421 -0.00021 -0.00026 0.00000 -0.00090 2.08331 + A90 2.04228 -0.00017 0.00034 0.00000 -0.00185 2.04043 + A91 2.12688 -0.00007 -0.00348 0.00000 0.00762 2.13450 + A92 2.11402 0.00024 0.00313 0.00000 -0.00602 2.10800 + A93 1.94194 -0.00014 -0.00124 0.00000 -0.00416 1.93778 + A94 1.94697 -0.00029 -0.00190 0.00000 0.00304 1.95001 + A95 1.93713 0.00054 0.00264 0.00000 0.00211 1.93923 + A96 1.87117 0.00002 0.00191 0.00000 -0.00503 1.86614 + A97 1.88016 -0.00011 -0.00165 0.00000 0.00054 1.88070 + A98 1.88338 -0.00003 0.00026 0.00000 0.00338 1.88676 + D1 -0.01866 0.00018 0.00758 0.00000 0.00219 -0.01647 + D2 3.12858 0.00004 0.00315 0.00000 -0.00490 3.12369 + D3 3.14231 -0.00004 0.00473 0.00000 0.00104 -3.13983 + D4 0.00636 -0.00018 0.00030 0.00000 -0.00604 0.00032 + D5 0.01808 -0.00010 -0.00101 0.00000 0.00517 0.02325 + D6 -3.09542 -0.00030 -0.00464 0.00000 -0.02094 -3.11637 + D7 -3.14264 0.00012 0.00180 0.00000 0.00633 -3.13631 + D8 0.02704 -0.00008 -0.00183 0.00000 -0.01978 0.00726 + D9 -0.00396 0.00007 -0.00473 0.00000 -0.00262 -0.00658 + D10 -3.12795 -0.00028 -0.00850 0.00000 -0.00836 -3.13631 + D11 3.13199 0.00021 -0.00029 0.00000 0.00447 3.13645 + D12 0.00800 -0.00014 -0.00407 0.00000 -0.00128 0.00672 + D13 0.02585 -0.00036 -0.00453 0.00000 -0.00423 0.02162 + D14 -3.08845 -0.00057 -0.01380 0.00000 -0.01360 -3.10205 + D15 -3.13279 -0.00003 -0.00089 0.00000 0.00136 -3.13143 + D16 0.03610 -0.00024 -0.01016 0.00000 -0.00801 0.02809 + D17 -0.02668 0.00044 0.01148 0.00000 0.01210 -0.01458 + D18 3.10898 0.00018 0.01821 0.00000 0.01113 3.12011 + D19 3.08719 0.00072 0.02092 0.00000 0.02164 3.10883 + D20 -0.06033 0.00046 0.02765 0.00000 0.02067 -0.03967 + D21 3.07839 0.00078 -0.00135 0.00000 -0.01364 3.06475 + D22 -0.04691 -0.00025 -0.00494 0.00000 -0.02298 -0.06989 + D23 -0.03469 0.00052 -0.01104 0.00000 -0.02349 -0.05818 + D24 3.12319 -0.00051 -0.01464 0.00000 -0.03282 3.09037 + D25 0.00502 -0.00022 -0.00879 0.00000 -0.01262 -0.00760 + D26 3.11800 -0.00002 -0.00505 0.00000 0.01398 3.13198 + D27 -3.13038 0.00006 -0.01579 0.00000 -0.01157 3.14123 + D28 -0.01741 0.00026 -0.01206 0.00000 0.01503 -0.00238 + D29 -2.99793 -0.00595 -0.02535 0.00000 -0.02622 -3.02415 + D30 -1.87358 0.00526 0.13423 0.00000 0.10285 -1.77073 + D31 0.13786 -0.00620 -0.01878 0.00000 -0.02720 0.11065 + D32 1.26221 0.00500 0.14080 0.00000 0.10186 1.36407 + D33 -1.42766 -0.00475 -0.00360 0.00000 -0.03770 -1.46536 + D34 1.71748 -0.00261 -0.00181 0.00000 -0.00378 1.71370 + D35 3.01337 -0.00075 -0.00841 0.00000 -0.04857 2.96480 + D36 -0.12468 0.00140 -0.00662 0.00000 -0.01464 -0.13932 + D37 -0.14883 0.00307 -0.06289 0.00000 0.10219 -0.04663 + D38 1.35234 0.01158 -0.01262 0.00000 0.14459 1.49693 + D39 3.03288 0.00242 0.00634 0.00000 0.05835 3.09123 + D40 -0.10964 0.00027 0.00235 0.00000 0.05487 -0.05478 + D41 -0.11253 0.00010 0.00440 0.00000 0.02201 -0.09052 + D42 3.02814 -0.00205 0.00041 0.00000 0.01853 3.04666 + D43 2.36848 -0.00305 -0.03088 0.00000 -0.09115 2.27734 + D44 -0.79069 -0.00342 -0.02725 0.00000 -0.08502 -0.87570 + D45 -0.77220 -0.00095 -0.02700 0.00000 -0.08775 -0.85995 + D46 2.35182 -0.00131 -0.02337 0.00000 -0.08162 2.27020 + D47 2.64735 -0.00308 -0.02582 0.00000 -0.06175 2.58560 + D48 -0.49519 -0.00525 -0.02981 0.00000 -0.06520 -0.56038 + D49 3.13156 0.00009 0.00643 0.00000 0.00877 3.14033 + D50 -0.01568 -0.00006 0.00551 0.00000 0.00863 -0.00705 + D51 0.00773 0.00040 0.00273 0.00000 0.00252 0.01025 + D52 -3.13950 0.00024 0.00181 0.00000 0.00237 -3.13714 + D53 -3.12989 0.00004 -0.00518 0.00000 -0.00436 -3.13425 + D54 -0.00788 -0.00028 -0.00278 0.00000 -0.00714 -0.01502 + D55 -0.00539 -0.00034 -0.00169 0.00000 0.00155 -0.00383 + D56 3.11663 -0.00067 0.00071 0.00000 -0.00123 3.11539 + D57 -0.00812 -0.00019 -0.00168 0.00000 -0.00298 -0.01110 + D58 3.13458 -0.00014 -0.00089 0.00000 -0.00402 3.13056 + D59 3.13910 -0.00003 -0.00076 0.00000 -0.00282 3.13627 + D60 -0.00139 0.00002 0.00003 0.00000 -0.00386 -0.00525 + D61 0.00339 0.00007 -0.00039 0.00000 -0.00516 -0.00177 + D62 3.13513 -0.00001 0.00010 0.00000 -0.00069 3.13444 + D63 -3.11849 0.00040 -0.00281 0.00000 -0.00235 -3.12084 + D64 0.01325 0.00032 -0.00232 0.00000 0.00213 0.01538 + D65 0.00608 -0.00010 -0.00042 0.00000 -0.00064 0.00544 + D66 -3.13121 0.00003 -0.00053 0.00000 -0.00051 -3.13172 + D67 -3.13662 -0.00015 -0.00121 0.00000 0.00041 -3.13622 + D68 0.00927 -0.00002 -0.00132 0.00000 0.00053 0.00980 + D69 -0.00370 0.00016 0.00146 0.00000 0.00470 0.00100 + D70 3.13359 0.00003 0.00157 0.00000 0.00457 3.13816 + D71 -3.13539 0.00024 0.00096 0.00000 0.00020 -3.13519 + D72 0.00190 0.00011 0.00107 0.00000 0.00008 0.00197 + D73 -0.01099 0.00073 0.00651 0.00000 0.00939 -0.00160 + D74 3.09066 0.00029 0.00955 0.00000 0.01958 3.11023 + D75 3.12028 0.00048 0.00682 0.00000 0.01169 3.13197 + D76 -0.06126 0.00004 0.00987 0.00000 0.02188 -0.03938 + D77 0.02599 -0.00039 -0.00410 0.00000 -0.00467 0.02132 + D78 -3.13189 -0.00031 -0.00290 0.00000 -0.00160 -3.13348 + D79 -3.10533 -0.00014 -0.00440 0.00000 -0.00696 -3.11229 + D80 0.01998 -0.00006 -0.00320 0.00000 -0.00388 0.01609 + D81 -0.01604 -0.00052 -0.00280 0.00000 -0.00462 -0.02067 + D82 -3.14208 -0.00081 -0.00758 0.00000 -0.00538 3.13573 + D83 -3.11666 0.00001 -0.00607 0.00000 -0.01546 -3.13212 + D84 0.04049 -0.00028 -0.01085 0.00000 -0.01621 0.02428 + D85 2.35298 -0.00328 -0.09592 0.00000 -0.19195 2.16103 + D86 -0.82916 -0.00377 -0.09275 0.00000 -0.18144 -1.01059 + D87 0.02895 -0.00004 -0.00344 0.00000 -0.00507 0.02389 + D88 -3.12921 0.00006 -0.00137 0.00000 -0.00129 -3.13050 + D89 -3.12813 0.00025 0.00131 0.00000 -0.00440 -3.13253 + D90 -0.00310 0.00035 0.00339 0.00000 -0.00063 -0.00373 + D91 -0.01422 0.00038 0.00579 0.00000 0.00969 -0.00453 + D92 -3.14152 0.00036 0.00690 0.00000 0.01936 -3.12217 + D93 -3.13920 0.00028 0.00371 0.00000 0.00591 -3.13329 + D94 0.01669 0.00026 0.00481 0.00000 0.01558 0.03226 + D95 -0.01339 -0.00016 -0.00200 0.00000 -0.00477 -0.01816 + D96 3.14457 -0.00024 -0.00322 0.00000 -0.00787 3.13670 + D97 3.11382 -0.00014 -0.00311 0.00000 -0.01443 3.09939 + D98 -0.01141 -0.00022 -0.00434 0.00000 -0.01753 -0.02893 + D99 1.39587 0.00001 -0.00680 0.00000 -0.00915 1.38673 + D100 -2.79652 -0.00008 -0.00730 0.00000 -0.01380 -2.81032 + D101 -0.68438 0.00001 -0.00620 0.00000 -0.00754 -0.69192 + D102 -1.73099 -0.00001 -0.00567 0.00000 0.00078 -1.73021 + D103 0.35980 -0.00009 -0.00617 0.00000 -0.00388 0.35593 + D104 2.47195 -0.00001 -0.00507 0.00000 0.00239 2.47433 + D105 1.31325 -0.00564 0.09893 0.00000 -0.05963 1.25362 + D106 -1.86287 -0.00465 0.10872 0.00000 -0.03651 -1.89939 + D107 3.09528 0.00111 0.00065 0.00000 -0.00054 3.09474 + D108 -0.05090 0.00081 0.00681 0.00000 0.00821 -0.04268 + D109 -0.01400 0.00021 -0.00850 0.00000 -0.02199 -0.03599 + D110 3.12301 -0.00009 -0.00233 0.00000 -0.01324 3.10977 + D111 -3.09505 -0.00082 -0.00410 0.00000 0.00204 -3.09301 + D112 0.03642 -0.00077 -0.00373 0.00000 -0.00516 0.03126 + D113 0.01389 0.00009 0.00516 0.00000 0.02399 0.03788 + D114 -3.13782 0.00015 0.00553 0.00000 0.01679 -3.12103 + D115 -0.00153 -0.00024 0.00598 0.00000 0.00030 -0.00123 + D116 3.13231 -0.00011 0.00656 0.00000 0.01332 -3.13755 + D117 3.14465 0.00007 -0.00019 0.00000 -0.00845 3.13620 + D118 -0.00469 0.00020 0.00038 0.00000 0.00457 -0.00012 + D119 0.00173 -0.00039 0.00084 0.00000 -0.00435 -0.00261 + D120 3.14313 -0.00008 -0.00154 0.00000 -0.01831 3.12483 + D121 -3.12975 -0.00044 0.00048 0.00000 0.00290 -3.12685 + D122 0.01165 -0.00012 -0.00191 0.00000 -0.01106 0.00059 + D123 0.01725 -0.00007 0.00035 0.00000 0.01975 0.03700 + D124 -3.12033 -0.00008 0.00404 0.00000 0.03971 -3.08062 + D125 -3.11657 -0.00019 -0.00023 0.00000 0.00668 -3.10988 + D126 0.02904 -0.00020 0.00347 0.00000 0.02664 0.05568 + D127 -0.01737 0.00037 -0.00368 0.00000 -0.01770 -0.03507 + D128 3.12024 0.00038 -0.00739 0.00000 -0.03730 3.08294 + D129 3.12442 0.00006 -0.00129 0.00000 -0.00370 3.12072 + D130 -0.02115 0.00006 -0.00499 0.00000 -0.02331 -0.04446 + D131 1.93864 0.00004 -0.08610 0.00000 -0.00080 1.93783 + D132 -2.25582 -0.00022 -0.08579 0.00000 -0.00794 -2.26376 + D133 -0.15486 -0.00009 -0.08495 0.00000 -0.00012 -0.15498 + D134 -1.19878 0.00003 -0.08224 0.00000 0.01990 -1.17888 + D135 0.88995 -0.00023 -0.08193 0.00000 0.01276 0.90271 + D136 2.99091 -0.00010 -0.08109 0.00000 0.02059 3.01149 + Item Value Threshold Converged? + Maximum Force 0.031159 0.000450 NO + RMS Force 0.002277 0.000300 NO + Maximum Displacement 0.760546 0.001800 NO + RMS Displacement 0.159875 0.001200 NO + Predicted change in Energy=-8.466718D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.807633 -1.619862 2.494654 + 2 6 0 1.832124 -2.526180 2.738970 + 3 6 0 2.695720 -2.886341 1.713496 + 4 6 0 2.546715 -2.356804 0.433354 + 5 6 0 1.524021 -1.439898 0.228236 + 6 6 0 0.652225 -1.054667 1.233147 + 7 1 0 0.128485 -1.330310 3.288499 + 8 1 0 1.958274 -2.950632 3.728536 + 9 1 0 3.499591 -3.594597 1.876605 + 10 1 0 -0.136248 -0.330849 1.060061 + 11 53 0 1.366736 -0.629186 -1.743623 + 12 6 0 3.467086 -2.797553 -0.695348 + 13 8 0 3.175012 -2.309712 -1.833590 + 14 8 0 4.392423 -3.571854 -0.447128 + 15 6 0 -0.139440 0.762948 -1.201570 + 16 6 0 -1.454123 0.525799 -1.128299 + 17 6 0 -2.368155 1.602977 -0.667515 + 18 6 0 -3.520812 1.943115 -1.379856 + 19 6 0 -2.068832 2.279828 0.515971 + 20 6 0 -4.352130 2.954207 -0.918024 + 21 1 0 -3.765025 1.420805 -2.298339 + 22 6 0 -2.907473 3.286820 0.979953 + 23 1 0 -1.187309 1.999966 1.082637 + 24 6 0 -4.049783 3.626255 0.264051 + 25 1 0 -5.239484 3.219048 -1.482358 + 26 1 0 -2.668911 3.801770 1.904279 + 27 1 0 -4.706802 4.409448 0.626306 + 28 6 0 -4.808705 -1.401577 -1.021398 + 29 6 0 -3.542660 -1.193753 -0.484585 + 30 6 0 -3.378013 -1.131769 0.897772 + 31 6 0 -4.479712 -1.252848 1.730925 + 32 6 0 -5.759966 -1.465746 1.210565 + 33 6 0 -5.902415 -1.548150 -0.174145 + 34 1 0 -4.948853 -1.442510 -2.096132 + 35 1 0 -2.392018 -0.975389 1.319394 + 36 1 0 -4.340981 -1.192630 2.806017 + 37 1 0 -6.885074 -1.717550 -0.603342 + 38 16 0 -2.136446 -1.054778 -1.578299 + 39 1 0 0.254965 1.754662 -1.009134 + 40 6 0 -6.952489 -1.570950 2.121489 + 41 1 0 -7.281848 -0.573723 2.434805 + 42 1 0 -7.793142 -2.055779 1.621886 + 43 1 0 -6.709860 -2.134517 3.025193 + 44 16 0 3.142357 3.334321 -1.595135 + 45 6 0 3.145987 2.589893 0.006535 + 46 6 0 3.995116 1.526699 0.344459 + 47 6 0 2.291050 3.050949 1.030016 + 48 6 0 4.021811 0.988642 1.630780 + 49 1 0 4.652610 1.113204 -0.414406 + 50 6 0 2.323292 2.513417 2.308600 + 51 1 0 1.600110 3.859955 0.813593 + 52 6 0 3.207092 1.480449 2.647750 + 53 1 0 4.701145 0.167051 1.842720 + 54 1 0 1.654711 2.913961 3.067322 + 55 6 0 3.280252 0.960279 4.061738 + 56 1 0 3.692489 1.717680 4.738648 + 57 1 0 2.291966 0.693470 4.446603 + 58 1 0 3.917638 0.077101 4.122985 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1300698 0.0676485 0.0616668 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5001.6951306029 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5001.6423187056 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5001.6329480407 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.11D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 8.68D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999715 0.005128 -0.023327 -0.000298 Ang= 2.74 deg. + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.997989 -0.061106 0.000113 0.016864 Ang= -7.27 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 73151532. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 702. + Iteration 1 A*A^-1 deviation from orthogonality is 5.16D-15 for 2018 702. + Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 702. + Iteration 1 A^-1*A deviation from orthogonality is 1.98D-14 for 4376 4237. + Error on total polarization charges = 0.06560 + SCF Done: E(RwB97XD) = -8986.06030159 A.U. after 17 cycles + NFock= 17 Conv=0.49D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.88 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000976219 0.001764792 0.000036655 + 2 6 0.000919833 -0.000492754 -0.000149464 + 3 6 -0.000406659 -0.000104195 0.000369906 + 4 6 -0.000285293 -0.000521561 -0.000724681 + 5 6 0.001230459 -0.000451565 -0.000002688 + 6 6 -0.000892755 0.001219570 -0.001011117 + 7 1 -0.000065768 -0.000045147 0.000090310 + 8 1 -0.000148197 -0.000032514 -0.000019374 + 9 1 -0.000040514 0.000107606 0.000481619 + 10 1 0.001028908 -0.001142142 -0.000182104 + 11 53 -0.002104676 0.002803116 0.002535656 + 12 6 0.001247669 -0.000874234 -0.001967726 + 13 8 -0.000251174 0.001656297 0.001052359 + 14 8 -0.000701170 0.000673437 0.001030992 + 15 6 0.002170713 0.000284978 -0.000906863 + 16 6 -0.000336592 -0.001719359 0.000012513 + 17 6 0.000193122 0.000109191 0.000681903 + 18 6 -0.000056794 -0.000820065 -0.000046897 + 19 6 -0.000168597 -0.000042879 0.000473750 + 20 6 0.000308045 0.000289891 0.000112059 + 21 1 0.000040903 -0.000294597 -0.000010108 + 22 6 0.000236470 0.000147270 -0.000192263 + 23 1 0.000277955 0.000193833 0.000005879 + 24 6 -0.000162780 -0.000133997 -0.000122622 + 25 1 -0.000044662 -0.000084766 0.000054113 + 26 1 -0.000094930 -0.000100869 -0.000057923 + 27 1 0.000050555 -0.000012901 -0.000011513 + 28 6 0.000080374 -0.000266945 -0.000306237 + 29 6 0.000322931 0.000780996 -0.000570298 + 30 6 0.000519684 0.000379683 -0.000033883 + 31 6 -0.000353084 -0.000169085 0.000368850 + 32 6 -0.000179132 0.000276718 -0.000268092 + 33 6 -0.000147825 -0.000099307 -0.000096690 + 34 1 0.000194320 -0.000095979 0.000037855 + 35 1 0.000405895 -0.000307099 0.000693371 + 36 1 -0.000063624 0.000092109 -0.000021317 + 37 1 0.000107008 0.000158699 0.000054222 + 38 16 -0.001351034 -0.000000239 -0.000653194 + 39 1 0.001058385 -0.000743210 -0.000519917 + 40 6 0.000687537 0.000740956 -0.000292792 + 41 1 0.000068463 -0.000507744 0.000062997 + 42 1 -0.000242063 -0.000296989 -0.000037425 + 43 1 -0.000078546 -0.000121008 0.000324669 + 44 16 -0.000531371 -0.000796797 -0.000497244 + 45 6 -0.002231497 0.003315191 -0.000395116 + 46 6 -0.000097714 -0.002036386 0.001219489 + 47 6 -0.000022388 -0.000840585 -0.000467154 + 48 6 0.000370060 -0.000987120 -0.000143660 + 49 1 0.000176443 0.000008339 0.000092281 + 50 6 0.000958254 -0.001506389 0.001150210 + 51 1 -0.000151094 0.000020710 -0.000260687 + 52 6 -0.001680252 0.002623700 0.000451542 + 53 1 0.000434115 -0.000098753 0.000076226 + 54 1 0.000058136 -0.000093044 0.000054122 + 55 6 -0.000606270 0.000167483 -0.001501078 + 56 1 -0.000058874 -0.000489466 -0.000386960 + 57 1 -0.000832279 -0.000188581 -0.000122414 + 58 1 0.000265151 -0.001296297 0.000455956 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003315191 RMS 0.000795004 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.029995770 RMS 0.002116830 + Search for a local minimum. + Step number 43 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 31 38 39 43 40 + ITU= 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 + ITU= 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 + ITU= 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.85476. + Iteration 1 RMS(Cart)= 0.20136779 RMS(Int)= 0.00790896 + Iteration 2 RMS(Cart)= 0.02735631 RMS(Int)= 0.00011873 + Iteration 3 RMS(Cart)= 0.00033719 RMS(Int)= 0.00001203 + Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001203 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62576 0.00083 0.00104 0.00000 0.00104 2.62680 + R2 2.62869 -0.00005 -0.00111 0.00000 -0.00111 2.62757 + R3 2.04865 0.00006 -0.00075 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-0.00006 -0.00685 0.00000 -0.00685 0.02541 + D95 -0.01816 0.00002 0.00139 0.00000 0.00139 -0.01677 + D96 3.13670 0.00002 0.00240 0.00000 0.00240 3.13910 + D97 3.09939 0.00011 0.00815 0.00000 0.00815 3.10754 + D98 -0.02893 0.00010 0.00916 0.00000 0.00916 -0.01978 + D99 1.38673 0.00001 -0.00132 0.00000 -0.00132 1.38541 + D100 -2.81032 0.00015 0.00199 0.00000 0.00199 -2.80833 + D101 -0.69192 -0.00000 -0.00188 0.00000 -0.00188 -0.69380 + D102 -1.73021 -0.00009 -0.00828 0.00000 -0.00828 -1.73849 + D103 0.35593 0.00005 -0.00497 0.00000 -0.00497 0.35095 + D104 2.47433 -0.00011 -0.00884 0.00000 -0.00885 2.46549 + D105 1.25362 -0.00159 0.18384 0.00000 0.18384 1.43746 + D106 -1.89939 0.00197 0.17723 0.00000 0.17723 -1.72215 + D107 3.09474 0.00397 0.00133 0.00000 0.00132 3.09606 + D108 -0.04268 0.00282 0.00213 0.00000 0.00212 -0.04056 + D109 -0.03599 0.00056 0.00738 0.00000 0.00738 -0.02860 + D110 3.10977 -0.00059 0.00818 0.00000 0.00819 3.11796 + D111 -3.09301 -0.00392 -0.00725 0.00000 -0.00726 -3.10027 + D112 0.03126 -0.00258 -0.00059 0.00000 -0.00060 0.03066 + D113 0.03788 -0.00060 -0.01358 0.00000 -0.01358 0.02430 + D114 -3.12103 0.00074 -0.00692 0.00000 -0.00693 -3.12796 + D115 -0.00123 0.00030 0.00778 0.00000 0.00778 0.00655 + D116 -3.13755 -0.00066 -0.00258 0.00000 -0.00258 -3.14013 + D117 3.13620 0.00145 0.00697 0.00000 0.00697 -3.14002 + D118 -0.00012 0.00049 -0.00339 0.00000 -0.00339 -0.00351 + D119 -0.00261 -0.00025 0.00485 0.00000 0.00484 0.00223 + D120 3.12483 0.00085 0.01358 0.00000 0.01357 3.13839 + D121 -3.12685 -0.00159 -0.00183 0.00000 -0.00184 -3.12869 + D122 0.00059 -0.00049 0.00689 0.00000 0.00689 0.00747 + D123 0.03700 -0.00109 -0.01641 0.00000 -0.01641 0.02059 + D124 -3.08062 -0.00163 -0.02851 0.00000 -0.02852 -3.10914 + D125 -3.10988 -0.00013 -0.00602 0.00000 -0.00602 -3.11590 + D126 0.05568 -0.00067 -0.01812 0.00000 -0.01813 0.03755 + D127 -0.03507 0.00105 0.01019 0.00000 0.01018 -0.02489 + D128 3.08294 0.00154 0.02196 0.00000 0.02195 3.10489 + D129 3.12072 -0.00005 0.00144 0.00000 0.00144 3.12215 + D130 -0.04446 0.00044 0.01321 0.00000 0.01320 -0.03126 + D131 1.93783 0.00019 -0.11495 0.00000 -0.11495 1.82288 + D132 -2.26376 0.00039 -0.10843 0.00000 -0.10843 -2.37219 + D133 -0.15498 0.00008 -0.11400 0.00000 -0.11399 -0.26897 + D134 -1.17888 -0.00036 -0.12746 0.00000 -0.12746 -1.30634 + D135 0.90271 -0.00016 -0.12094 0.00000 -0.12094 0.78177 + D136 3.01149 -0.00048 -0.12650 0.00000 -0.12651 2.88499 + Item Value Threshold Converged? + Maximum Force 0.029996 0.000450 NO + RMS Force 0.002117 0.000300 NO + Maximum Displacement 1.171050 0.001800 NO + RMS Displacement 0.216564 0.001200 NO + Predicted change in Energy=-2.606222D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.719924 -1.618658 2.483163 + 2 6 0 1.723108 -2.542340 2.752700 + 3 6 0 2.630977 -2.887792 1.761411 + 4 6 0 2.546650 -2.330117 0.486397 + 5 6 0 1.538694 -1.403471 0.256273 + 6 6 0 0.625691 -1.029967 1.227010 + 7 1 0 0.010751 -1.337929 3.253022 + 8 1 0 1.797492 -2.991810 3.736440 + 9 1 0 3.419905 -3.606404 1.950566 + 10 1 0 -0.135989 -0.286620 1.033726 + 11 53 0 1.449129 -0.561436 -1.706583 + 12 6 0 3.519421 -2.745243 -0.607303 + 13 8 0 3.284975 -2.219337 -1.741133 + 14 8 0 4.421746 -3.537057 -0.333465 + 15 6 0 -0.075202 0.808362 -1.202214 + 16 6 0 -1.388380 0.555761 -1.153586 + 17 6 0 -2.309266 1.612998 -0.663439 + 18 6 0 -3.478029 1.945313 -1.351963 + 19 6 0 -1.998792 2.277603 0.524334 + 20 6 0 -4.314979 2.939188 -0.863359 + 21 1 0 -3.729562 1.431135 -2.273054 + 22 6 0 -2.841669 3.268736 1.013576 + 23 1 0 -1.102524 2.004161 1.071545 + 24 6 0 -4.000987 3.600755 0.321394 + 25 1 0 -5.216463 3.197097 -1.408108 + 26 1 0 -2.594904 3.775114 1.940277 + 27 1 0 -4.661851 4.370514 0.704720 + 28 6 0 -4.738580 -1.397621 -1.189458 + 29 6 0 -3.493863 -1.170259 -0.612996 + 30 6 0 -3.371492 -1.113826 0.775099 + 31 6 0 -4.496712 -1.260605 1.572283 + 32 6 0 -5.756208 -1.493325 1.011309 + 33 6 0 -5.855376 -1.568671 -0.377153 + 34 1 0 -4.843934 -1.433292 -2.268247 + 35 1 0 -2.402487 -0.947471 1.232679 + 36 1 0 -4.393408 -1.205580 2.651615 + 37 1 0 -6.821624 -1.750839 -0.836827 + 38 16 0 -2.062396 -1.007199 -1.669172 + 39 1 0 0.309509 1.796044 -0.981667 + 40 6 0 -6.970158 -1.634977 1.887396 + 41 1 0 -7.329708 -0.650878 2.205909 + 42 1 0 -7.785572 -2.132815 1.358498 + 43 1 0 -6.740621 -2.206900 2.789959 + 44 16 0 3.546507 3.165368 -1.522512 + 45 6 0 3.207843 2.486036 0.074353 + 46 6 0 4.027674 1.496378 0.648089 + 47 6 0 2.119657 2.912984 0.857904 + 48 6 0 3.795111 0.997861 1.926030 + 49 1 0 4.868705 1.114863 0.077283 + 50 6 0 1.888785 2.407769 2.132690 + 51 1 0 1.446240 3.666145 0.459024 + 52 6 0 2.728662 1.450035 2.703566 + 53 1 0 4.458974 0.234391 2.324134 + 54 1 0 1.034628 2.773759 2.698103 + 55 6 0 2.499263 0.941964 4.102441 + 56 1 0 2.802868 1.685838 4.847776 + 57 1 0 1.442406 0.717298 4.278110 + 58 1 0 3.073175 0.031516 4.291436 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1342287 0.0686481 0.0629780 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5041.9900409803 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5041.9344227498 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5041.9251510002 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.07D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 7.08D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999994 -0.000325 -0.003311 -0.000177 Ang= -0.38 deg. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999784 -0.005454 0.020031 0.000158 Ang= -2.38 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 73566912. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 822. + Iteration 1 A*A^-1 deviation from orthogonality is 5.40D-15 for 2597 621. + Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 822. + Iteration 1 A^-1*A deviation from orthogonality is 1.16D-14 for 2708 2675. + Error on total polarization charges = 0.06471 + SCF Done: E(RwB97XD) = -8986.06167574 A.U. after 15 cycles + NFock= 15 Conv=0.27D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.82 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000413843 0.000340694 0.000077874 + 2 6 0.000130796 -0.000020661 -0.000042992 + 3 6 -0.000236684 -0.000125698 0.000041033 + 4 6 -0.000260943 -0.000042516 0.000130231 + 5 6 0.000577607 -0.000577895 -0.000582953 + 6 6 0.000692315 0.000642270 0.000225391 + 7 1 -0.000163948 0.000105985 0.000089641 + 8 1 0.000068593 0.000060569 -0.000005862 + 9 1 -0.000010385 0.000077046 0.000069365 + 10 1 -0.000429209 -0.000086645 -0.000036596 + 11 53 -0.000218561 -0.000240712 0.001145471 + 12 6 -0.000519174 0.000174935 -0.000903630 + 13 8 0.000307150 0.000323694 0.000363661 + 14 8 0.000166639 -0.000083345 0.000147057 + 15 6 0.000646247 -0.000272024 -0.000624418 + 16 6 -0.000345251 -0.000109751 -0.000293320 + 17 6 -0.000008339 0.000045906 0.000015070 + 18 6 -0.000056841 0.000014601 -0.000115289 + 19 6 0.000035626 0.000220622 0.000164101 + 20 6 0.000111439 -0.000028694 0.000032098 + 21 1 0.000030798 -0.000078014 0.000007458 + 22 6 -0.000051782 -0.000022899 -0.000036780 + 23 1 -0.000065101 0.000179753 0.000034888 + 24 6 0.000009662 -0.000050825 -0.000002482 + 25 1 0.000007896 0.000008030 -0.000004384 + 26 1 0.000002662 0.000007951 -0.000016365 + 27 1 0.000009073 0.000008198 -0.000010559 + 28 6 0.000003705 0.000018863 0.000006436 + 29 6 0.000399709 -0.000113484 0.000419261 + 30 6 0.000051739 -0.000088066 0.000015036 + 31 6 -0.000006522 -0.000087453 -0.000103719 + 32 6 0.000068869 -0.000036964 0.000060294 + 33 6 0.000069966 0.000004257 -0.000201887 + 34 1 0.000019785 -0.000081173 0.000011175 + 35 1 -0.000070305 -0.000182008 -0.000021447 + 36 1 0.000020806 -0.000000398 -0.000019700 + 37 1 -0.000022159 0.000001863 -0.000008732 + 38 16 0.000066217 0.000405088 0.000089955 + 39 1 0.000590557 0.000218430 -0.000034878 + 40 6 -0.000034164 0.000080129 0.000015269 + 41 1 0.000012518 0.000023414 0.000016656 + 42 1 -0.000011296 0.000012164 0.000001135 + 43 1 -0.000008655 0.000004902 -0.000006005 + 44 16 -0.001120447 0.000521529 0.000794732 + 45 6 0.001561403 -0.000743068 -0.000426070 + 46 6 -0.000594142 -0.000102132 -0.000313214 + 47 6 -0.000757525 0.000592965 0.000073378 + 48 6 -0.000709063 -0.000255337 -0.000029873 + 49 1 0.000126066 -0.000049516 -0.000042245 + 50 6 -0.000459154 0.000446088 -0.000349828 + 51 1 -0.000090903 -0.000151562 -0.000096503 + 52 6 0.000232193 -0.000850149 0.000082155 + 53 1 0.000109232 0.000021415 -0.000008148 + 54 1 0.000116596 -0.000014137 0.000015239 + 55 6 -0.000832909 -0.000069676 0.000197372 + 56 1 -0.000084276 -0.000016549 0.000034328 + 57 1 0.000532062 0.000128910 -0.000081716 + 58 1 -0.000024033 -0.000108919 0.000043836 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001561403 RMS 0.000318863 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.013212988 RMS 0.000917498 + Search for a local minimum. + Step number 44 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 31 38 39 41 43 + 40 44 + ITU= 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 + ITU= 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 + ITU= 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00003 0.00079 0.00417 0.00463 0.00523 + Eigenvalues --- 0.00877 0.01085 0.01232 0.01405 0.01604 + Eigenvalues --- 0.01646 0.01676 0.01750 0.01765 0.01777 + Eigenvalues --- 0.01784 0.01799 0.01812 0.01848 0.01924 + Eigenvalues --- 0.02077 0.02093 0.02109 0.02124 0.02240 + Eigenvalues --- 0.02261 0.02321 0.02383 0.02397 0.02430 + Eigenvalues --- 0.02492 0.02555 0.02575 0.02596 0.02636 + Eigenvalues --- 0.02676 0.02714 0.02726 0.02833 0.02870 + Eigenvalues --- 0.02885 0.02909 0.02939 0.02993 0.03123 + Eigenvalues --- 0.03697 0.04165 0.04895 0.05287 0.05602 + Eigenvalues --- 0.05642 0.05769 0.05788 0.06411 0.08574 + Eigenvalues --- 0.09853 0.10278 0.10744 0.11084 0.11169 + Eigenvalues --- 0.11318 0.11345 0.11363 0.11523 0.11681 + Eigenvalues --- 0.11785 0.11795 0.11968 0.12066 0.12108 + Eigenvalues --- 0.12187 0.12205 0.12319 0.12552 0.12587 + Eigenvalues --- 0.12689 0.12782 0.13826 0.14258 0.14352 + Eigenvalues --- 0.14519 0.14698 0.15001 0.15674 0.17032 + Eigenvalues --- 0.17144 0.17363 0.17814 0.18081 0.18214 + Eigenvalues --- 0.18824 0.18872 0.19187 0.19316 0.19326 + Eigenvalues --- 0.19434 0.19521 0.19528 0.19736 0.20016 + Eigenvalues --- 0.20418 0.21436 0.21777 0.22191 0.23672 + Eigenvalues --- 0.25517 0.25987 0.26819 0.27534 0.28094 + Eigenvalues --- 0.28865 0.29638 0.30986 0.32407 0.32699 + Eigenvalues --- 0.33167 0.33564 0.33682 0.34034 0.34177 + Eigenvalues --- 0.34624 0.34645 0.35451 0.35704 0.35759 + Eigenvalues --- 0.35791 0.35916 0.36019 0.36027 0.36045 + Eigenvalues --- 0.36075 0.36139 0.36154 0.36193 0.36276 + Eigenvalues --- 0.36340 0.36424 0.36561 0.36730 0.37181 + Eigenvalues --- 0.37754 0.39153 0.40169 0.41515 0.41749 + Eigenvalues --- 0.42234 0.42292 0.42524 0.42901 0.43812 + Eigenvalues --- 0.46463 0.47061 0.47139 0.47671 0.47781 + Eigenvalues --- 0.47925 0.48030 0.48191 0.50773 0.51165 + Eigenvalues --- 0.51560 0.51762 0.53784 0.58999 0.67140 + Eigenvalues --- 0.78015 0.89494 2.39627 + RFO step: Lambda=-4.46202458D-04 EMin= 3.02397822D-05 + Quartic linear search produced a step of 0.05520. + Iteration 1 RMS(Cart)= 0.08634060 RMS(Int)= 0.00065561 + Iteration 2 RMS(Cart)= 0.00277790 RMS(Int)= 0.00003955 + Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00003955 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003955 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62680 0.00019 -0.00001 0.00033 0.00032 2.62712 + R2 2.62757 0.00002 0.00001 -0.00018 -0.00017 2.62740 + R3 2.04791 0.00019 0.00001 0.00009 0.00010 2.04800 + R4 2.62272 0.00016 0.00001 -0.00023 -0.00022 2.62249 + R5 2.04868 -0.00001 0.00000 -0.00002 -0.00002 2.04865 + R6 2.63464 0.00012 -0.00002 0.00033 0.00031 2.63496 + R7 2.04806 -0.00005 -0.00000 0.00003 0.00003 2.04809 + R8 2.62366 -0.00072 0.00001 -0.00041 -0.00040 2.62326 + R9 2.87511 0.00003 0.00000 -0.00067 -0.00067 2.87445 + R10 2.61535 0.00038 0.00002 0.00075 0.00076 2.61611 + R11 4.03971 -0.00050 0.00000 -0.00217 -0.00216 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0.02352 -2.78481 + D101 -0.69380 -0.00001 0.00002 0.02259 0.02261 -0.67119 + D102 -1.73849 -0.00001 0.00008 0.02164 0.02172 -1.71677 + D103 0.35095 -0.00001 0.00005 0.02152 0.02156 0.37252 + D104 2.46549 0.00000 0.00008 0.02056 0.02065 2.48613 + D105 1.43746 -0.00160 -0.00172 -0.04964 -0.05136 1.38609 + D106 -1.72215 0.00027 -0.00166 -0.04822 -0.04988 -1.77203 + D107 3.09606 0.00181 -0.00001 0.00309 0.00308 3.09914 + D108 -0.04056 0.00131 -0.00002 0.00172 0.00170 -0.03887 + D109 -0.02860 0.00007 -0.00007 0.00177 0.00170 -0.02690 + D110 3.11796 -0.00043 -0.00008 0.00040 0.00032 3.11828 + D111 -3.10027 -0.00168 0.00007 0.00020 0.00027 -3.10000 + D112 0.03066 -0.00125 0.00000 0.00031 0.00032 0.03097 + D113 0.02430 0.00009 0.00013 0.00155 0.00168 0.02599 + D114 -3.12796 0.00052 0.00006 0.00167 0.00173 -3.12623 + D115 0.00655 -0.00007 -0.00007 -0.00289 -0.00296 0.00358 + D116 -3.14013 -0.00019 0.00002 -0.00102 -0.00100 -3.14113 + D117 -3.14002 0.00043 -0.00007 -0.00151 -0.00158 3.14159 + D118 -0.00351 0.00032 0.00003 0.00035 0.00038 -0.00313 + D119 0.00223 -0.00025 -0.00005 -0.00393 -0.00398 -0.00175 + D120 3.13839 0.00009 -0.00013 -0.00151 -0.00163 3.13676 + D121 -3.12869 -0.00069 0.00002 -0.00403 -0.00401 -3.13271 + D122 0.00747 -0.00034 -0.00006 -0.00160 -0.00167 0.00580 + D123 0.02059 -0.00009 0.00015 0.00056 0.00072 0.02131 + D124 -3.10914 -0.00020 0.00027 -0.00124 -0.00098 -3.11012 + D125 -3.11590 0.00003 0.00006 -0.00130 -0.00125 -3.11715 + D126 0.03755 -0.00008 0.00017 -0.00311 -0.00295 0.03460 + D127 -0.02489 0.00025 -0.00010 0.00276 0.00267 -0.02222 + D128 3.10489 0.00036 -0.00021 0.00464 0.00443 3.10931 + D129 3.12215 -0.00010 -0.00001 0.00032 0.00031 3.12247 + D130 -0.03126 0.00001 -0.00012 0.00220 0.00207 -0.02919 + D131 1.82288 0.00005 0.00108 0.01930 0.02038 1.84326 + D132 -2.37219 -0.00009 0.00102 0.01712 0.01814 -2.35406 + D133 -0.26897 -0.00000 0.00107 0.01873 0.01979 -0.24918 + D134 -1.30634 -0.00007 0.00120 0.01737 0.01857 -1.28777 + D135 0.78177 -0.00020 0.00113 0.01519 0.01633 0.79810 + D136 2.88499 -0.00011 0.00119 0.01680 0.01799 2.90297 + Item Value Threshold Converged? + Maximum Force 0.013213 0.000450 NO + RMS Force 0.000917 0.000300 NO + Maximum Displacement 0.237365 0.001800 NO + RMS Displacement 0.088249 0.001200 NO + Predicted change in Energy=-2.313846D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.820824 -1.517261 2.525785 + 2 6 0 1.844387 -2.409239 2.824756 + 3 6 0 2.740678 -2.791593 1.836648 + 4 6 0 2.629562 -2.296767 0.537788 + 5 6 0 1.607502 -1.393250 0.280763 + 6 6 0 0.698897 -0.990955 1.244675 + 7 1 0 0.116603 -1.212849 3.291248 + 8 1 0 1.941228 -2.808060 3.828168 + 9 1 0 3.540830 -3.491421 2.047886 + 10 1 0 -0.081966 -0.274632 1.025669 + 11 53 0 1.490123 -0.628367 -1.710750 + 12 6 0 3.590409 -2.751967 -0.550001 + 13 8 0 3.351197 -2.258761 -1.697572 + 14 8 0 4.490161 -3.540064 -0.258089 + 15 6 0 -0.049366 0.738494 -1.254451 + 16 6 0 -1.358842 0.470649 -1.197466 + 17 6 0 -2.299081 1.538427 -0.770336 + 18 6 0 -3.458179 1.824777 -1.494932 + 19 6 0 -2.018645 2.259872 0.391031 + 20 6 0 -4.315305 2.829660 -1.067801 + 21 1 0 -3.686482 1.265832 -2.395807 + 22 6 0 -2.882041 3.261633 0.819204 + 23 1 0 -1.129999 2.022779 0.966278 + 24 6 0 -4.031500 3.547955 0.091292 + 25 1 0 -5.208990 3.051762 -1.640441 + 26 1 0 -2.658534 3.812467 1.726260 + 27 1 0 -4.708163 4.326239 0.426878 + 28 6 0 -4.675108 -1.532395 -1.105104 + 29 6 0 -3.429273 -1.255138 -0.553238 + 30 6 0 -3.296092 -1.119318 0.827983 + 31 6 0 -4.412322 -1.237508 1.642389 + 32 6 0 -5.672765 -1.519017 1.106818 + 33 6 0 -5.782506 -1.673144 -0.274524 + 34 1 0 -4.788395 -1.630377 -2.179190 + 35 1 0 -2.325673 -0.913497 1.265709 + 36 1 0 -4.300845 -1.120396 2.715942 + 37 1 0 -6.749841 -1.894446 -0.714360 + 38 16 0 -2.008906 -1.127649 -1.629016 + 39 1 0 0.324497 1.740636 -1.082376 + 40 6 0 -6.877023 -1.631311 2.000480 + 41 1 0 -7.264044 -0.637762 2.249676 + 42 1 0 -7.680213 -2.189805 1.515058 + 43 1 0 -6.625876 -2.129856 2.940045 + 44 16 0 3.340502 3.242655 -1.549559 + 45 6 0 3.018365 2.597393 0.064253 + 46 6 0 3.856129 1.638614 0.662053 + 47 6 0 1.921509 3.023773 0.837792 + 48 6 0 3.632303 1.165859 1.952315 + 49 1 0 4.704584 1.258629 0.101055 + 50 6 0 1.701915 2.547969 2.124872 + 51 1 0 1.233888 3.752633 0.418717 + 52 6 0 2.559017 1.618151 2.718573 + 53 1 0 4.310318 0.424643 2.368207 + 54 1 0 0.842013 2.912490 2.682679 + 55 6 0 2.331081 1.142933 4.129442 + 56 1 0 2.601373 1.917521 4.856295 + 57 1 0 1.280818 0.889945 4.302699 + 58 1 0 2.932795 0.257696 4.349594 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1314907 0.0697445 0.0637679 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5046.7082241029 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5046.6522106185 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5046.6429708080 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.06D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 7.05D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999761 0.018431 0.002378 -0.011478 Ang= 2.50 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 73270092. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 792. + Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2877 792. + Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 792. + Iteration 1 A^-1*A deviation from orthogonality is 2.98D-14 for 3298 3279. + Error on total polarization charges = 0.06463 + SCF Done: E(RwB97XD) = -8986.06203057 A.U. after 16 cycles + NFock= 16 Conv=0.37D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.80 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000208799 0.000159431 -0.000019843 + 2 6 -0.000230644 0.000097907 -0.000020826 + 3 6 -0.000359556 -0.000175491 0.000017150 + 4 6 -0.000076634 0.000017545 0.000453942 + 5 6 0.000176254 -0.000185653 -0.000321497 + 6 6 0.000493173 0.000195080 -0.000004780 + 7 1 -0.000076927 0.000049009 0.000029719 + 8 1 0.000045488 0.000057527 0.000017748 + 9 1 0.000013413 0.000108300 0.000004413 + 10 1 -0.000131220 -0.000178187 0.000108534 + 11 53 0.000290611 -0.000714469 0.000356466 + 12 6 -0.000253422 0.000539071 -0.001070338 + 13 8 0.000071201 0.000046791 0.000509726 + 14 8 0.000283838 -0.000303474 0.000046536 + 15 6 0.000882935 0.000608603 -0.000415072 + 16 6 -0.000228902 -0.000106322 -0.000163432 + 17 6 -0.000069159 -0.000009724 -0.000018175 + 18 6 -0.000037447 -0.000058080 -0.000030827 + 19 6 0.000083540 0.000281869 0.000198237 + 20 6 0.000096433 0.000002284 0.000038267 + 21 1 -0.000006897 -0.000131836 0.000010065 + 22 6 -0.000004071 -0.000016002 -0.000077054 + 23 1 0.000084390 0.000028233 0.000034816 + 24 6 -0.000082669 -0.000027119 -0.000036212 + 25 1 0.000001346 0.000036084 0.000008433 + 26 1 0.000014414 -0.000023068 -0.000002331 + 27 1 0.000019966 0.000005914 -0.000019484 + 28 6 0.000046442 0.000170886 0.000041411 + 29 6 0.000243560 -0.000160443 0.000067816 + 30 6 -0.000009806 -0.000057659 0.000043248 + 31 6 0.000011114 -0.000046755 -0.000018814 + 32 6 0.000019872 -0.000197643 0.000093735 + 33 6 0.000038958 0.000006351 -0.000128174 + 34 1 0.000009700 -0.000086931 -0.000018456 + 35 1 0.000146769 -0.000071877 0.000160288 + 36 1 0.000006930 -0.000021790 -0.000007369 + 37 1 -0.000015435 -0.000019725 0.000000224 + 38 16 -0.000133207 0.000391081 0.000023454 + 39 1 0.000369070 0.000159739 -0.000050402 + 40 6 -0.000072755 -0.000017016 0.000007068 + 41 1 0.000023821 0.000074724 -0.000006269 + 42 1 -0.000008572 0.000087243 -0.000007406 + 43 1 -0.000008400 0.000035722 -0.000042168 + 44 16 -0.001401657 0.000317411 0.000750088 + 45 6 0.000935215 -0.000259981 -0.000126241 + 46 6 -0.000447178 -0.000720978 0.000069717 + 47 6 -0.000344350 0.000230632 -0.000510997 + 48 6 -0.000034684 -0.000067710 -0.000238190 + 49 1 0.000084228 -0.000000321 -0.000048392 + 50 6 -0.000236402 -0.000018802 -0.000000392 + 51 1 -0.000106441 -0.000076135 -0.000010304 + 52 6 -0.000704065 0.000548363 0.000398879 + 53 1 0.000069622 -0.000002228 -0.000000803 + 54 1 0.000115567 -0.000063031 -0.000050609 + 55 6 0.000037440 -0.000376257 0.000061399 + 56 1 0.000024919 -0.000120279 -0.000123314 + 57 1 0.000191665 0.000073559 -0.000134002 + 58 1 -0.000060195 -0.000014376 0.000170794 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001401657 RMS 0.000263360 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006682639 RMS 0.000558220 + Search for a local minimum. + Step number 45 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 38 39 41 43 40 + 44 45 + DE= -3.55D-04 DEPred=-2.31D-04 R= 1.53D+00 + TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 3.7670D-01 5.2614D-01 + Trust test= 1.53D+00 RLast= 1.75D-01 DXMaxT set to 3.77D-01 + ITU= 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 + ITU= 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 + ITU= 1 1 0 0 0 + Eigenvalues --- 0.00003 0.00020 0.00053 0.00182 0.00492 + Eigenvalues --- 0.00834 0.01060 0.01159 0.01376 0.01606 + Eigenvalues --- 0.01630 0.01654 0.01740 0.01758 0.01772 + Eigenvalues --- 0.01783 0.01787 0.01809 0.01841 0.01937 + Eigenvalues --- 0.02019 0.02081 0.02092 0.02115 0.02208 + Eigenvalues --- 0.02249 0.02363 0.02376 0.02383 0.02428 + Eigenvalues --- 0.02465 0.02512 0.02561 0.02571 0.02592 + Eigenvalues --- 0.02682 0.02690 0.02724 0.02754 0.02870 + Eigenvalues --- 0.02888 0.02912 0.02924 0.02968 0.03006 + Eigenvalues --- 0.03234 0.04263 0.04659 0.05298 0.05602 + Eigenvalues --- 0.05627 0.05760 0.05790 0.08081 0.08527 + Eigenvalues --- 0.09838 0.10307 0.10743 0.11110 0.11135 + Eigenvalues --- 0.11309 0.11356 0.11402 0.11533 0.11619 + Eigenvalues --- 0.11785 0.11790 0.11999 0.12051 0.12106 + Eigenvalues --- 0.12189 0.12208 0.12295 0.12559 0.12594 + Eigenvalues --- 0.12698 0.13133 0.13402 0.14253 0.14345 + Eigenvalues --- 0.14479 0.14617 0.14928 0.15537 0.17034 + Eigenvalues --- 0.17124 0.17348 0.17508 0.17956 0.18524 + Eigenvalues --- 0.18691 0.18833 0.19224 0.19248 0.19327 + Eigenvalues --- 0.19420 0.19476 0.19523 0.19608 0.19926 + Eigenvalues --- 0.20512 0.21388 0.21749 0.23731 0.24872 + Eigenvalues --- 0.25560 0.26134 0.26930 0.27624 0.28186 + Eigenvalues --- 0.28955 0.30609 0.31578 0.32408 0.32782 + Eigenvalues --- 0.33433 0.33672 0.34001 0.34171 0.34583 + Eigenvalues --- 0.34644 0.35027 0.35467 0.35709 0.35764 + Eigenvalues --- 0.35795 0.35983 0.36019 0.36034 0.36065 + Eigenvalues --- 0.36086 0.36132 0.36155 0.36258 0.36296 + Eigenvalues --- 0.36366 0.36423 0.36686 0.37156 0.37366 + Eigenvalues --- 0.38383 0.39731 0.40407 0.41445 0.41764 + Eigenvalues --- 0.42261 0.42408 0.42630 0.42878 0.45677 + Eigenvalues --- 0.46761 0.47069 0.47308 0.47749 0.47900 + Eigenvalues --- 0.48008 0.48138 0.48858 0.50982 0.51136 + Eigenvalues --- 0.51695 0.52054 0.54823 0.60933 0.66326 + Eigenvalues --- 0.78182 0.93558 2.61438 + Eigenvalue 1 is 3.12D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 -0.41400 -0.40719 -0.40662 -0.40365 -0.39980 + D104 R14 D105 A21 D106 + 1 -0.39684 -0.04981 0.04212 0.03839 0.03838 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 + RFO step: Lambda=-2.48066532D-03. + DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 + Maximum step size ( 0.377) exceeded in Quadratic search. + -- Step size scaled by 0.888 + Iteration 1 RMS(Cart)= 0.27395766 RMS(Int)= 0.01730377 + Iteration 2 RMS(Cart)= 0.18523388 RMS(Int)= 0.00337941 + Iteration 3 RMS(Cart)= 0.00827131 RMS(Int)= 0.00077372 + Iteration 4 RMS(Cart)= 0.00000703 RMS(Int)= 0.00077372 + Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00077372 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62712 -0.00009 0.00000 0.00065 0.00067 2.62779 + R2 2.62740 -0.00016 0.00000 -0.00066 -0.00066 2.62675 + R3 2.04800 0.00008 0.00000 0.00085 0.00085 2.04886 + R4 2.62249 0.00021 0.00000 -0.00036 -0.00034 2.62216 + R5 2.04865 0.00001 0.00000 -0.00012 -0.00012 2.04854 + R6 2.63496 0.00007 0.00000 0.00040 0.00040 2.63535 + R7 2.04809 -0.00008 0.00000 -0.00006 -0.00006 2.04803 + R8 2.62326 -0.00050 0.00000 -0.00155 -0.00157 2.62168 + R9 2.87445 0.00024 0.00000 -0.00300 -0.00300 2.87145 + R10 2.61611 -0.00001 0.00000 0.00421 0.00419 2.62031 + R11 4.03754 -0.00027 0.00000 -0.00984 -0.00984 4.02770 + R12 2.04478 -0.00011 0.00000 0.00543 0.00543 2.05021 + R13 3.98483 0.00004 0.00000 -0.00291 -0.00291 3.98192 + R14 8.11366 -0.00169 0.00000 0.12348 0.12348 8.23714 + R15 2.40329 -0.00048 0.00000 0.00165 0.00165 2.40494 + R16 2.32664 0.00041 0.00000 -0.00030 -0.00030 2.32634 + R17 2.52808 -0.00011 0.00000 -0.00148 -0.00148 2.52660 + R18 2.04726 0.00036 0.00000 0.00773 0.00773 2.05498 + R19 2.80714 0.00005 0.00000 0.00262 0.00262 2.80976 + R20 3.36105 -0.00028 0.00000 0.00166 0.00166 3.36270 + R21 2.63923 -0.00007 0.00000 0.00081 0.00081 2.64003 + R22 2.63744 0.00031 0.00000 -0.00175 -0.00175 2.63569 + R23 2.62318 -0.00002 0.00000 -0.00053 -0.00053 2.62264 + R24 2.04939 0.00007 0.00000 0.00005 0.00005 2.04944 + R25 2.62686 -0.00005 0.00000 0.00019 0.00019 2.62705 + R26 2.04999 0.00007 0.00000 -0.00306 -0.00306 2.04693 + R27 2.63208 -0.00007 0.00000 0.00006 0.00006 2.63214 + R28 2.04922 0.00001 0.00000 -0.00004 -0.00004 2.04918 + R29 2.62739 0.00003 0.00000 -0.00090 -0.00090 2.62649 + R30 2.04939 -0.00001 0.00000 0.00029 0.00029 2.04969 + R31 2.04947 -0.00001 0.00000 0.00004 0.00004 2.04952 + R32 2.62769 -0.00009 0.00000 0.00026 0.00026 2.62795 + R33 2.62937 -0.00010 0.00000 -0.00071 -0.00071 2.62866 + R34 2.04937 0.00003 0.00000 -0.00003 -0.00003 2.04934 + R35 2.63477 0.00018 0.00000 -0.00402 -0.00402 2.63075 + R36 3.37568 -0.00020 0.00000 -0.00050 -0.00050 3.37519 + R37 2.62066 0.00001 0.00000 -0.00103 -0.00103 2.61963 + R38 2.04901 0.00018 0.00000 -0.00295 -0.00295 2.04606 + R39 2.64211 0.00006 0.00000 -0.00027 -0.00027 2.64184 + R40 2.05160 -0.00001 0.00000 0.00007 0.00007 2.05167 + R41 2.63473 0.00004 0.00000 0.00144 0.00144 2.63617 + R42 2.84181 0.00007 0.00000 0.00129 0.00129 2.84310 + R43 2.05117 0.00001 0.00000 0.00032 0.00032 2.05149 + R44 2.06925 0.00008 0.00000 0.00050 0.00050 2.06975 + R45 2.06375 -0.00002 0.00000 -0.00033 -0.00033 2.06342 + R46 2.06526 -0.00005 0.00000 -0.00030 -0.00030 2.06496 + R47 3.34034 -0.00040 0.00000 -0.00627 -0.00627 3.33408 + R48 2.65805 0.00015 0.00000 -0.01099 -0.01098 2.64707 + R49 2.66127 0.00010 0.00000 0.01162 0.01162 2.67289 + R50 2.63098 -0.00002 0.00000 0.00942 0.00942 2.64040 + R51 2.05188 0.00007 0.00000 0.00154 0.00154 2.05342 + R52 2.62610 0.00012 0.00000 -0.00895 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-0.00129 0.00185 + D73 -0.00032 0.00009 0.00000 0.00429 0.00429 0.00397 + D74 3.10879 0.00012 0.00000 0.01513 0.01514 3.12393 + D75 3.13170 0.00005 0.00000 0.00488 0.00488 3.13658 + D76 -0.04238 0.00008 0.00000 0.01572 0.01573 -0.02665 + D77 0.01896 -0.00003 0.00000 -0.00210 -0.00209 0.01686 + D78 -3.13630 -0.00006 0.00000 0.00005 0.00005 -3.13625 + D79 -3.11310 0.00001 0.00000 -0.00268 -0.00268 -3.11578 + D80 0.01483 -0.00002 0.00000 -0.00054 -0.00053 0.01430 + D81 -0.02045 -0.00006 0.00000 -0.00303 -0.00303 -0.02348 + D82 3.13032 -0.00006 0.00000 0.00063 0.00061 3.13093 + D83 -3.12898 -0.00009 0.00000 -0.01417 -0.01415 3.14005 + D84 0.02178 -0.00009 0.00000 -0.01051 -0.01051 0.01128 + D85 2.19815 -0.00042 0.00000 -0.01236 -0.01235 2.18580 + D86 -0.97627 -0.00039 0.00000 -0.00132 -0.00133 -0.97760 + D87 0.02322 -0.00003 0.00000 -0.00049 -0.00049 0.02273 + D88 -3.13098 0.00004 0.00000 0.00303 0.00303 -3.12795 + D89 -3.12752 -0.00003 0.00000 -0.00420 -0.00420 -3.13173 + D90 0.00147 0.00004 0.00000 -0.00068 -0.00068 0.00079 + D91 -0.00492 0.00009 0.00000 0.00266 0.00266 -0.00226 + D92 -3.13124 0.00016 0.00000 0.00262 0.00261 -3.12862 + D93 -3.13388 0.00002 0.00000 -0.00086 -0.00086 -3.13474 + D94 0.02299 0.00009 0.00000 -0.00091 -0.00091 0.02209 + D95 -0.01627 -0.00006 0.00000 -0.00135 -0.00135 -0.01762 + D96 3.13904 -0.00003 0.00000 -0.00351 -0.00350 3.13554 + D97 3.10996 -0.00013 0.00000 -0.00130 -0.00130 3.10866 + D98 -0.01792 -0.00010 0.00000 -0.00345 -0.00345 -0.02137 + D99 1.40909 -0.00006 0.00000 -0.00176 -0.00176 1.40733 + D100 -2.78481 -0.00010 0.00000 -0.00291 -0.00291 -2.78772 + D101 -0.67119 -0.00002 0.00000 -0.00342 -0.00342 -0.67461 + D102 -1.71677 0.00002 0.00000 -0.00181 -0.00181 -1.71858 + D103 0.37252 -0.00002 0.00000 -0.00296 -0.00296 0.36956 + D104 2.48613 0.00005 0.00000 -0.00347 -0.00347 2.48267 + D105 1.38609 -0.00075 0.00000 -0.28741 -0.28741 1.09868 + D106 -1.77203 0.00019 0.00000 -0.27170 -0.27170 -2.04374 + D107 3.09914 0.00073 0.00000 0.02390 0.02409 3.12323 + D108 -0.03887 0.00064 0.00000 0.01230 0.01243 -0.02644 + D109 -0.02690 -0.00015 0.00000 0.00935 0.00933 -0.01757 + D110 3.11828 -0.00024 0.00000 -0.00225 -0.00233 3.11595 + D111 -3.10000 -0.00073 0.00000 -0.00756 -0.00739 -3.10739 + D112 0.03097 -0.00056 0.00000 -0.00654 -0.00639 0.02458 + D113 0.02599 0.00017 0.00000 0.00745 0.00745 0.03343 + D114 -3.12623 0.00034 0.00000 0.00848 0.00844 -3.11779 + D115 0.00358 0.00008 0.00000 -0.01613 -0.01610 -0.01251 + D116 -3.14113 0.00003 0.00000 -0.00728 -0.00730 3.13475 + D117 3.14159 0.00017 0.00000 -0.00451 -0.00446 3.13713 + D118 -0.00313 0.00012 0.00000 0.00434 0.00434 0.00121 + D119 -0.00175 -0.00011 0.00000 -0.01824 -0.01820 -0.01995 + D120 3.13676 -0.00002 0.00000 -0.00896 -0.00894 3.12782 + D121 -3.13271 -0.00028 0.00000 -0.01919 -0.01913 3.13135 + D122 0.00580 -0.00019 0.00000 -0.00991 -0.00987 -0.00406 + D123 0.02131 -0.00002 0.00000 0.00538 0.00538 0.02668 + D124 -3.11012 -0.00003 0.00000 0.00304 0.00301 -3.10711 + D125 -3.11715 0.00003 0.00000 -0.00348 -0.00347 -3.12062 + D126 0.03460 0.00002 0.00000 -0.00582 -0.00584 0.02877 + D127 -0.02222 0.00003 0.00000 0.01143 0.01142 -0.01079 + D128 3.10931 0.00004 0.00000 0.01402 0.01398 3.12329 + D129 3.12247 -0.00006 0.00000 0.00211 0.00216 3.12463 + D130 -0.02919 -0.00005 0.00000 0.00470 0.00471 -0.02448 + D131 1.84326 -0.00003 0.00000 0.01035 0.01034 1.85360 + D132 -2.35406 -0.00013 0.00000 -0.00381 -0.00383 -2.35788 + D133 -0.24918 -0.00005 0.00000 0.00834 0.00834 -0.24084 + D134 -1.28777 -0.00005 0.00000 0.00777 0.00778 -1.27999 + D135 0.79810 -0.00014 0.00000 -0.00639 -0.00639 0.79171 + D136 2.90297 -0.00006 0.00000 0.00576 0.00578 2.90875 + Item Value Threshold Converged? + Maximum Force 0.006683 0.000450 NO + RMS Force 0.000558 0.000300 NO + Maximum Displacement 1.501258 0.001800 NO + RMS Displacement 0.442293 0.001200 NO + Predicted change in Energy=-1.917003D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.347781 -0.981605 2.661824 + 2 6 0 2.529289 -1.588189 3.073861 + 3 6 0 3.450612 -2.022020 2.131341 + 4 6 0 3.225070 -1.830379 0.768539 + 5 6 0 2.062770 -1.169895 0.397703 + 6 6 0 1.103392 -0.760725 1.311407 + 7 1 0 0.608929 -0.663892 3.388917 + 8 1 0 2.722856 -1.738552 4.129827 + 9 1 0 4.362167 -2.525138 2.432171 + 10 1 0 0.180842 -0.283425 0.998121 + 11 53 0 1.810778 -0.773913 -1.681342 + 12 6 0 4.219178 -2.338560 -0.262190 + 13 8 0 3.905884 -2.075669 -1.467322 + 14 8 0 5.219746 -2.943375 0.123206 + 15 6 0 0.105054 0.435917 -1.422742 + 16 6 0 -1.161048 0.017752 -1.324014 + 17 6 0 -2.261106 1.009044 -1.189975 + 18 6 0 -3.372904 0.967620 -2.034915 + 19 6 0 -2.186742 1.990475 -0.201754 + 20 6 0 -4.386704 1.905426 -1.897655 + 21 1 0 -3.442066 0.204615 -2.802517 + 22 6 0 -3.207841 2.923366 -0.061564 + 23 1 0 -1.336042 2.011422 0.468451 + 24 6 0 -4.308808 2.883406 -0.908935 + 25 1 0 -5.241635 1.872505 -2.563902 + 26 1 0 -3.142367 3.678511 0.714278 + 27 1 0 -5.107165 3.609185 -0.798758 + 28 6 0 -4.171590 -2.321514 -0.707217 + 29 6 0 -2.974340 -1.772922 -0.260501 + 30 6 0 -2.870572 -1.301623 1.045308 + 31 6 0 -3.970750 -1.355754 1.886950 + 32 6 0 -5.183931 -1.902081 1.457857 + 33 6 0 -5.261754 -2.391712 0.153928 + 34 1 0 -4.260590 -2.686243 -1.724620 + 35 1 0 -1.935475 -0.883555 1.396175 + 36 1 0 -3.883052 -0.973882 2.899482 + 37 1 0 -6.190937 -2.826095 -0.201685 + 38 16 0 -1.573135 -1.712820 -1.366425 + 39 1 0 0.352460 1.493884 -1.467966 + 40 6 0 -6.375360 -1.939731 2.375797 + 41 1 0 -6.879304 -0.967421 2.391851 + 42 1 0 -7.102553 -2.685896 2.049138 + 43 1 0 -6.076366 -2.171440 3.400967 + 44 16 0 1.821414 3.584764 -1.724975 + 45 6 0 1.699774 3.084223 -0.037529 + 46 6 0 2.700082 2.353682 0.616574 + 47 6 0 0.562054 3.409735 0.737231 + 48 6 0 2.590325 1.987164 1.960412 + 49 1 0 3.586030 2.055247 0.062691 + 50 6 0 0.466257 3.060183 2.073898 + 51 1 0 -0.249647 3.955850 0.266911 + 52 6 0 1.484328 2.343589 2.722550 + 53 1 0 3.394115 1.414485 2.416384 + 54 1 0 -0.422608 3.342922 2.634122 + 55 6 0 1.345408 2.006243 4.186044 + 56 1 0 1.490937 2.894892 4.812529 + 57 1 0 0.351820 1.623877 4.421827 + 58 1 0 2.083361 1.260096 4.488641 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1244425 0.0739232 0.0677074 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5085.7588277941 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5085.7001995714 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5085.6912002946 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.10D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 8.74D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.992615 0.076978 0.015103 -0.092527 Ang= 13.93 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 67773027. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.25D-14 for 163. + Iteration 1 A*A^-1 deviation from orthogonality is 7.07D-15 for 2432 566. + Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 367. + Iteration 1 A^-1*A deviation from orthogonality is 8.91D-14 for 3310 3243. + Error on total polarization charges = 0.06364 + SCF Done: E(RwB97XD) = -8986.05778734 A.U. after 19 cycles + NFock= 19 Conv=0.38D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.65 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.002212227 -0.000825203 -0.000122615 + 2 6 -0.001797116 -0.000057612 0.000209006 + 3 6 -0.000040324 -0.000069246 0.000158722 + 4 6 0.001040479 0.000409900 0.000755246 + 5 6 -0.002205833 0.001348832 0.002254434 + 6 6 -0.001863889 -0.002542890 -0.000880504 + 7 1 0.000307926 -0.000451160 -0.000340302 + 8 1 -0.000079103 -0.000033760 0.000135549 + 9 1 0.000081779 0.000069117 -0.000140925 + 10 1 0.004049280 -0.000806078 -0.000571889 + 11 53 0.000246017 -0.000905913 0.000060604 + 12 6 0.001352754 0.001286629 -0.002641341 + 13 8 -0.000689974 -0.000737669 0.001611572 + 14 8 0.000148204 -0.000914545 0.000291580 + 15 6 -0.001246250 0.003988540 0.000535198 + 16 6 0.000408565 -0.002236272 0.000271440 + 17 6 -0.000310356 0.000442101 0.000280274 + 18 6 0.000096666 -0.000573504 -0.000017263 + 19 6 -0.002804757 -0.001560131 0.000689584 + 20 6 -0.000102098 0.000378454 0.000067615 + 21 1 -0.000100980 -0.000141629 -0.000072128 + 22 6 0.000109981 -0.000193487 -0.000342197 + 23 1 -0.002893396 -0.000466656 -0.000819057 + 24 6 -0.000060602 0.000296063 -0.000146936 + 25 1 -0.000107072 0.000037707 0.000026375 + 26 1 0.000101369 -0.000024888 0.000132500 + 27 1 -0.000049088 0.000044140 -0.000053403 + 28 6 0.000005006 0.000225403 0.000057507 + 29 6 -0.000647551 -0.000299954 -0.001853693 + 30 6 -0.000079605 0.000266265 0.000170239 + 31 6 -0.000131939 0.000244195 0.000693461 + 32 6 -0.000231599 -0.000172433 -0.000025651 + 33 6 -0.000095934 -0.000127004 0.000431163 + 34 1 0.000050651 0.000061434 -0.000051795 + 35 1 0.000072623 0.000304198 0.001455056 + 36 1 -0.000122147 -0.000073567 0.000059127 + 37 1 0.000105797 0.000069798 0.000056417 + 38 16 -0.001957027 -0.000496932 -0.000792411 + 39 1 -0.000881910 -0.000600109 -0.001836361 + 40 6 0.000097289 -0.000006289 -0.000379590 + 41 1 0.000104337 -0.000116275 -0.000008642 + 42 1 -0.000136009 0.000030216 0.000023569 + 43 1 0.000021076 0.000067392 0.000050542 + 44 16 0.001112694 -0.000153304 -0.001443130 + 45 6 -0.001876906 0.005577376 0.003841749 + 46 6 0.001004084 -0.003345970 0.002380112 + 47 6 0.006701096 -0.001149679 -0.003183958 + 48 6 0.003868107 0.001860466 -0.002439475 + 49 1 -0.000068578 0.000394801 0.000174048 + 50 6 0.001951336 -0.003493467 0.002112327 + 51 1 0.001671939 -0.000010853 0.000272390 + 52 6 -0.003890184 0.008005805 0.001216012 + 53 1 -0.000403698 -0.000128528 -0.000097395 + 54 1 -0.000131209 -0.000184297 -0.000240059 + 55 6 0.004587070 -0.000996898 -0.001648206 + 56 1 0.000543833 -0.000816737 -0.000887284 + 57 1 -0.002727958 -0.000520313 -0.000258070 + 58 1 0.000105362 -0.000175578 0.000820864 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008005805 RMS 0.001551294 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.056378762 RMS 0.005590794 + Search for a local minimum. + Step number 46 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 38 39 41 43 40 + 44 46 45 + DE= 4.24D-03 DEPred=-1.92D-03 R=-2.21D+00 + Trust test=-2.21D+00 RLast= 7.55D-01 DXMaxT set to 1.88D-01 + ITU= -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 + ITU= -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 + ITU= 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00003 0.00015 0.00062 0.00285 0.00478 + Eigenvalues --- 0.00726 0.00916 0.01083 0.01366 0.01581 + Eigenvalues --- 0.01594 0.01649 0.01735 0.01758 0.01766 + Eigenvalues --- 0.01771 0.01782 0.01805 0.01841 0.01941 + Eigenvalues --- 0.01998 0.02079 0.02092 0.02115 0.02163 + Eigenvalues --- 0.02248 0.02355 0.02377 0.02390 0.02427 + Eigenvalues --- 0.02490 0.02515 0.02555 0.02570 0.02594 + Eigenvalues --- 0.02671 0.02695 0.02721 0.02771 0.02852 + Eigenvalues --- 0.02872 0.02894 0.02910 0.02944 0.03059 + Eigenvalues --- 0.03220 0.04348 0.05204 0.05580 0.05604 + Eigenvalues --- 0.05757 0.05781 0.06524 0.08360 0.09167 + Eigenvalues --- 0.09816 0.10302 0.10742 0.10962 0.11134 + Eigenvalues --- 0.11252 0.11350 0.11392 0.11426 0.11561 + Eigenvalues --- 0.11783 0.11793 0.11989 0.12044 0.12112 + Eigenvalues --- 0.12188 0.12207 0.12318 0.12557 0.12596 + Eigenvalues --- 0.12698 0.13109 0.13593 0.14257 0.14344 + Eigenvalues --- 0.14456 0.14589 0.14875 0.15411 0.16919 + Eigenvalues --- 0.17131 0.17405 0.17590 0.18159 0.18321 + Eigenvalues --- 0.18604 0.18956 0.19194 0.19229 0.19364 + Eigenvalues --- 0.19394 0.19483 0.19523 0.19651 0.19905 + Eigenvalues --- 0.20425 0.21252 0.22865 0.23558 0.25018 + Eigenvalues --- 0.25405 0.26006 0.26825 0.27851 0.28790 + Eigenvalues --- 0.29019 0.31474 0.32238 0.32422 0.33386 + Eigenvalues --- 0.33667 0.33899 0.34172 0.34489 0.34643 + Eigenvalues --- 0.34843 0.35123 0.35417 0.35701 0.35767 + Eigenvalues --- 0.35803 0.35982 0.36010 0.36021 0.36060 + Eigenvalues --- 0.36100 0.36125 0.36161 0.36262 0.36267 + Eigenvalues --- 0.36364 0.36401 0.36851 0.37105 0.37286 + Eigenvalues --- 0.39348 0.39930 0.41186 0.41549 0.42014 + Eigenvalues --- 0.42255 0.42268 0.42779 0.44726 0.45783 + Eigenvalues --- 0.46923 0.47007 0.47272 0.47626 0.47872 + Eigenvalues --- 0.47966 0.48017 0.49197 0.49696 0.51411 + Eigenvalues --- 0.51634 0.52301 0.55834 0.60466 0.67022 + Eigenvalues --- 0.77381 0.86149 2.70106 + RFO step: Lambda=-7.25808652D-03 EMin= 3.05075793D-05 + Quartic linear search produced a step of -0.64942. + Maximum step size ( 0.188) exceeded in Quadratic search. + -- Step size scaled by 0.471 + Iteration 1 RMS(Cart)= 0.30174526 RMS(Int)= 0.00319190 + Iteration 2 RMS(Cart)= 0.02536181 RMS(Int)= 0.00043316 + Iteration 3 RMS(Cart)= 0.00015434 RMS(Int)= 0.00043261 + Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00043261 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62779 -0.00079 -0.00044 0.00029 -0.00015 2.62764 + R2 2.62675 -0.00082 0.00043 -0.00025 0.00017 2.62691 + R3 2.04886 -0.00061 -0.00055 0.00062 0.00006 2.04892 + R4 2.62216 0.00021 0.00022 0.00026 0.00048 2.62263 + R5 2.04854 0.00012 0.00007 0.00004 0.00012 2.04865 + R6 2.63535 0.00016 -0.00026 -0.00073 -0.00099 2.63436 + R7 2.04803 -0.00004 0.00004 0.00007 0.00011 2.04814 + R8 2.62168 0.00091 0.00102 -0.00131 -0.00028 2.62140 + R9 2.87145 0.00099 0.00195 0.00100 0.00295 2.87440 + R10 2.62031 -0.00364 -0.00272 0.00020 -0.00252 2.61779 + R11 4.02770 0.00119 0.00639 -0.00657 -0.00018 4.02752 + R12 2.05021 -0.00280 -0.00353 0.00358 0.00005 2.05026 + R13 3.98192 0.00327 0.00189 0.00935 0.01124 3.99316 + R14 8.23714 0.01034 -0.08019 0.13275 0.05255 8.28970 + R15 2.40494 -0.00152 -0.00107 0.00153 0.00046 2.40540 + R16 2.32634 0.00090 0.00020 0.00039 0.00058 2.32692 + R17 2.52660 0.00737 0.00096 0.00036 0.00132 2.52792 + R18 2.05498 -0.00077 -0.00502 0.00300 -0.00202 2.05297 + R19 2.80976 0.00001 -0.00170 0.00150 -0.00020 2.80956 + R20 3.36270 0.00199 -0.00107 0.00040 -0.00068 3.36202 + R21 2.64003 0.00029 -0.00052 0.00077 0.00025 2.64028 + R22 2.63569 -0.00409 0.00114 -0.00084 0.00029 2.63598 + R23 2.62264 0.00047 0.00035 -0.00025 0.00010 2.62274 + R24 2.04944 0.00018 -0.00003 0.00004 0.00001 2.04945 + R25 2.62705 0.00001 -0.00012 0.00024 0.00012 2.62717 + R26 2.04693 -0.00248 0.00199 -0.00141 0.00058 2.04751 + R27 2.63214 -0.00024 -0.00004 0.00013 0.00010 2.63223 + R28 2.04918 0.00009 0.00002 0.00003 0.00006 2.04924 + R29 2.62649 0.00007 0.00059 -0.00054 0.00004 2.62653 + R30 2.04969 0.00012 -0.00019 0.00018 -0.00001 2.04968 + R31 2.04952 0.00004 -0.00003 0.00002 -0.00001 2.04951 + R32 2.62795 0.00026 -0.00017 0.00024 0.00007 2.62802 + R33 2.62866 0.00013 0.00046 -0.00031 0.00015 2.62881 + R34 2.04934 0.00001 0.00002 0.00013 0.00015 2.04948 + R35 2.63075 0.00239 0.00261 -0.00151 0.00110 2.63185 + R36 3.37519 0.00127 0.00032 -0.00039 -0.00007 3.37512 + R37 2.61963 0.00075 0.00067 -0.00039 0.00028 2.61990 + R38 2.04606 0.00026 0.00192 -0.00141 0.00050 2.04656 + R39 2.64184 -0.00021 0.00017 0.00002 0.00019 2.64203 + R40 2.05167 -0.00001 -0.00005 -0.00002 -0.00007 2.05160 + R41 2.63617 -0.00058 -0.00093 0.00051 -0.00042 2.63575 + R42 2.84310 -0.00028 -0.00084 0.00080 -0.00004 2.84307 + R43 2.05149 -0.00011 -0.00021 0.00021 0.00001 2.05150 + R44 2.06975 -0.00011 -0.00032 0.00062 0.00030 2.07005 + R45 2.06342 0.00012 0.00022 -0.00040 -0.00019 2.06323 + R46 2.06496 0.00003 0.00019 -0.00045 -0.00025 2.06471 + R47 3.33408 0.00040 0.00407 -0.00266 0.00140 3.33548 + R48 2.64707 0.00136 0.00713 -0.00479 0.00234 2.64941 + R49 2.67289 -0.00544 -0.00755 0.00401 -0.00354 2.66935 + R50 2.64040 -0.00399 -0.00612 0.00270 -0.00343 2.63698 + R51 2.05342 -0.00039 -0.00100 0.00071 -0.00029 2.05313 + R52 2.61715 0.00172 0.00581 -0.00251 0.00330 2.62045 + R53 2.05129 -0.00087 0.00078 -0.00082 -0.00004 2.05125 + R54 2.62605 0.00045 0.00553 -0.00152 0.00401 2.63007 + R55 2.05446 -0.00010 0.00007 -0.00016 -0.00009 2.05437 + R56 2.65284 -0.00386 -0.00835 0.00548 -0.00286 2.64998 + R57 2.05614 -0.00020 -0.00024 -0.00022 -0.00045 2.05568 + R58 2.85024 -0.00157 -0.00268 0.00339 0.00071 2.85095 + R59 2.07299 -0.00060 -0.00112 0.00061 -0.00051 2.07248 + R60 2.06059 0.00231 0.00453 -0.00232 0.00221 2.06280 + R61 2.06394 0.00036 0.00073 -0.00211 -0.00138 2.06256 + A1 2.10200 -0.00015 -0.00073 0.00041 -0.00026 2.10173 + A2 2.10381 -0.00013 -0.00104 0.00074 -0.00033 2.10348 + A3 2.07732 0.00027 0.00175 -0.00115 0.00058 2.07789 + A4 2.09355 -0.00031 -0.00007 0.00085 0.00084 2.09439 + A5 2.09538 0.00010 -0.00000 -0.00042 -0.00045 2.09494 + A6 2.09409 0.00022 0.00018 -0.00042 -0.00026 2.09383 + A7 2.10997 -0.00025 0.00044 -0.00190 -0.00139 2.10858 + A8 2.11188 0.00025 0.00067 0.00198 0.00262 2.11450 + A9 2.06131 -0.00000 -0.00113 -0.00006 -0.00123 2.06008 + A10 2.05119 -0.00020 -0.00000 0.00093 0.00101 2.05221 + A11 2.10728 0.00029 -0.00113 0.00328 0.00212 2.10939 + A12 2.12470 -0.00010 0.00110 -0.00418 -0.00312 2.12158 + A13 2.14600 -0.00033 -0.00043 0.00109 0.00075 2.14675 + A14 2.03559 0.00040 -0.00160 -0.00638 -0.00801 2.02758 + A15 2.10151 -0.00003 0.00208 0.00529 0.00734 2.10885 + A16 2.06195 0.00129 0.00174 -0.00188 -0.00003 2.06192 + A17 2.09434 0.00025 0.00032 0.00063 0.00095 2.09529 + A18 2.12690 -0.00154 -0.00213 0.00120 -0.00093 2.12597 + A19 1.65356 0.00972 -0.00795 -0.01433 -0.01852 1.63503 + A20 1.76731 0.01760 0.04595 -0.03019 0.01580 1.78311 + A21 0.96317 0.03465 0.21172 -0.11037 0.10247 1.06563 + A22 1.99567 -0.00053 -0.00127 0.00227 0.00101 1.99668 + A23 2.07567 0.00017 -0.00005 0.00077 0.00073 2.07640 + A24 2.21184 0.00036 0.00130 -0.00305 -0.00175 2.21010 + A25 2.20937 -0.02135 -0.00161 -0.00802 -0.00920 2.20017 + A26 1.94907 0.01043 0.00891 0.00017 0.00951 1.95858 + A27 2.12092 0.01045 -0.00499 0.00448 -0.00005 2.12087 + A28 2.09295 0.01281 -0.00811 0.00879 0.00068 2.09363 + A29 2.11964 -0.00400 0.00430 -0.00410 0.00020 2.11984 + A30 2.07054 -0.00884 0.00384 -0.00476 -0.00092 2.06961 + A31 2.11122 -0.00182 0.00684 -0.00426 0.00258 2.11380 + A32 2.08697 0.00209 -0.00738 0.00494 -0.00244 2.08454 + A33 2.08497 -0.00028 0.00051 -0.00067 -0.00017 2.08481 + A34 2.09611 0.00025 -0.00018 0.00020 0.00002 2.09613 + A35 2.09403 -0.00016 0.00025 -0.00025 0.00001 2.09403 + A36 2.09304 -0.00009 -0.00007 0.00005 -0.00002 2.09301 + A37 2.09959 0.00104 -0.00035 0.00050 0.00015 2.09973 + A38 2.08733 -0.00177 -0.00074 -0.00024 -0.00098 2.08635 + A39 2.09611 0.00072 0.00111 -0.00030 0.00081 2.09693 + A40 2.09880 -0.00035 -0.00017 0.00019 0.00002 2.09881 + A41 2.08822 0.00020 0.00001 0.00012 0.00013 2.08835 + A42 2.09617 0.00015 0.00016 -0.00031 -0.00015 2.09602 + A43 2.09561 -0.00004 -0.00031 0.00019 -0.00012 2.09550 + A44 2.08863 -0.00008 0.00049 -0.00029 0.00020 2.08882 + A45 2.09894 0.00012 -0.00019 0.00011 -0.00008 2.09885 + A46 2.09123 -0.00063 0.00051 -0.00041 0.00010 2.09133 + A47 2.09533 0.00024 -0.00027 0.00004 -0.00022 2.09511 + A48 2.09662 0.00038 -0.00024 0.00037 0.00013 2.09674 + A49 2.08951 0.00070 0.00043 0.00001 0.00043 2.08994 + A50 2.09982 -0.00040 -0.00001 0.00009 0.00008 2.09991 + A51 2.09382 -0.00030 -0.00042 -0.00009 -0.00051 2.09331 + A52 2.09328 -0.00118 -0.00064 -0.00030 -0.00094 2.09234 + A53 2.08264 -0.00204 -0.00161 0.00112 -0.00048 2.08216 + A54 2.10706 0.00322 0.00209 -0.00074 0.00137 2.10843 + A55 2.09107 -0.00002 -0.00040 0.00083 0.00043 2.09150 + A56 2.09331 0.00150 0.00364 -0.00268 0.00096 2.09427 + A57 2.09874 -0.00148 -0.00321 0.00181 -0.00140 2.09733 + A58 2.11487 0.00016 0.00016 -0.00025 -0.00009 2.11478 + A59 2.08103 0.00004 0.00036 -0.00016 0.00021 2.08124 + A60 2.08725 -0.00019 -0.00054 0.00042 -0.00012 2.08713 + A61 2.06289 0.00008 0.00019 -0.00036 -0.00017 2.06272 + A62 2.10566 0.00002 -0.00030 0.00062 0.00032 2.10598 + A63 2.11453 -0.00010 0.00011 -0.00028 -0.00017 2.11436 + A64 2.11440 0.00026 0.00028 0.00005 0.00033 2.11472 + A65 2.08081 -0.00006 -0.00012 -0.00035 -0.00048 2.08034 + A66 2.08792 -0.00020 -0.00017 0.00031 0.00014 2.08806 + A67 1.77179 0.00378 0.00596 0.00044 0.00639 1.77819 + A68 1.92954 -0.00017 -0.00040 -0.00043 -0.00083 1.92871 + A69 1.94117 0.00015 0.00072 0.00074 0.00146 1.94264 + A70 1.94017 0.00006 -0.00007 -0.00081 -0.00088 1.93929 + A71 1.88032 0.00002 0.00043 -0.00058 -0.00015 1.88017 + A72 1.87589 -0.00004 -0.00062 0.00062 0.00000 1.87589 + A73 1.89440 -0.00002 -0.00009 0.00047 0.00038 1.89479 + A74 1.27298 0.05638 -0.05510 0.04646 -0.00864 1.26434 + A75 2.14759 -0.00471 -0.01311 0.01137 -0.00174 2.14585 + A76 2.11070 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A94 1.95214 -0.00145 -0.00391 0.00258 -0.00132 1.95082 + A95 1.93842 0.00120 0.00111 0.00091 0.00203 1.94045 + A96 1.85611 0.00156 0.00926 -0.00503 0.00423 1.86034 + A97 1.88133 -0.00047 -0.00168 0.00051 -0.00117 1.88016 + A98 1.89251 -0.00020 -0.00468 0.00256 -0.00211 1.89040 + D1 -0.04189 0.00029 0.01778 -0.00605 0.01173 -0.03016 + D2 3.11907 -0.00018 0.00699 -0.00647 0.00052 3.11959 + D3 3.11185 0.00059 0.01959 -0.00619 0.01338 3.12524 + D4 -0.01037 0.00012 0.00880 -0.00662 0.00217 -0.00820 + D5 0.00790 0.00074 0.00509 -0.00206 0.00303 0.01092 + D6 -3.13749 0.00051 0.01795 -0.01684 0.00109 -3.13640 + D7 3.13752 0.00045 0.00329 -0.00190 0.00139 3.13891 + D8 -0.00786 0.00022 0.01615 -0.01668 -0.00055 -0.00841 + D9 0.02690 -0.00093 -0.01996 0.00794 -0.01202 0.01489 + D10 -3.10730 -0.00023 -0.01707 0.00494 -0.01213 -3.11943 + D11 -3.13404 -0.00047 -0.00917 0.00836 -0.00082 -3.13486 + D12 0.01493 0.00024 -0.00628 0.00536 -0.00093 0.01401 + D13 0.02124 0.00046 -0.00087 -0.00162 -0.00248 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0.00836 -0.59234 + D49 -3.13674 -0.00029 -0.00301 0.00028 -0.00271 -3.13945 + D50 -0.00031 -0.00052 -0.00384 0.00164 -0.00219 -0.00250 + D51 0.01124 0.00081 0.00032 -0.00004 0.00028 0.01152 + D52 -3.13551 0.00058 -0.00051 0.00132 0.00080 -3.13471 + D53 -3.13965 0.00027 0.00154 0.00128 0.00284 -3.13682 + D54 -0.01681 -0.00004 0.00272 -0.00108 0.00166 -0.01515 + D55 -0.00435 -0.00083 -0.00165 0.00156 -0.00009 -0.00444 + D56 3.11849 -0.00114 -0.00047 -0.00080 -0.00127 3.11722 + D57 -0.01196 -0.00026 0.00054 -0.00070 -0.00017 -0.01213 + D58 3.13094 -0.00021 0.00104 -0.00139 -0.00035 3.13059 + D59 3.13479 -0.00003 0.00137 -0.00206 -0.00069 3.13410 + D60 -0.00549 0.00001 0.00187 -0.00275 -0.00087 -0.00636 + D61 -0.00185 0.00030 0.00212 -0.00234 -0.00022 -0.00207 + D62 3.13519 0.00010 -0.00010 -0.00020 -0.00030 3.13489 + D63 -3.12460 0.00064 0.00094 0.00003 0.00099 -3.12361 + D64 0.01244 0.00044 -0.00127 0.00218 0.00091 0.01335 + D65 0.00570 -0.00028 -0.00007 -0.00007 -0.00015 0.00556 + D66 -3.13195 0.00004 0.00007 0.00011 0.00018 -3.13177 + D67 -3.13720 -0.00032 -0.00058 0.00062 0.00004 -3.13717 + D68 0.00833 -0.00001 -0.00044 0.00080 0.00036 0.00869 + D69 0.00121 0.00025 -0.00125 0.00159 0.00034 0.00155 + D70 3.13886 -0.00006 -0.00139 0.00140 0.00001 3.13887 + D71 -3.13580 0.00046 0.00098 -0.00057 0.00042 -3.13539 + D72 0.00185 0.00014 0.00084 -0.00075 0.00009 0.00193 + D73 0.00397 -0.00002 -0.00278 0.00125 -0.00153 0.00243 + D74 3.12393 -0.00009 -0.00983 0.00539 -0.00445 3.11948 + D75 3.13658 -0.00004 -0.00317 0.00224 -0.00093 3.13565 + D76 -0.02665 -0.00011 -0.01022 0.00638 -0.00384 -0.03049 + D77 0.01686 0.00003 0.00136 0.00009 0.00145 0.01831 + D78 -3.13625 -0.00006 -0.00003 0.00038 0.00035 -3.13590 + D79 -3.11578 0.00004 0.00174 -0.00090 0.00084 -3.11494 + D80 0.01430 -0.00004 0.00035 -0.00061 -0.00026 0.01403 + D81 -0.02348 0.00004 0.00197 -0.00155 0.00042 -0.02306 + D82 3.13093 -0.00010 -0.00040 0.00199 0.00160 3.13253 + D83 3.14005 0.00018 0.00919 -0.00577 0.00341 -3.13973 + D84 0.01128 0.00003 0.00682 -0.00224 0.00458 0.01586 + D85 2.18580 -0.00051 0.00802 -0.01097 -0.00295 2.18284 + D86 -0.97760 -0.00064 0.00086 -0.00679 -0.00593 -0.98353 + D87 0.02273 -0.00005 0.00032 0.00050 0.00082 0.02354 + D88 -3.12795 -0.00006 -0.00197 0.00242 0.00045 -3.12750 + D89 -3.13173 0.00012 0.00273 -0.00308 -0.00034 -3.13207 + D90 0.00079 0.00010 0.00044 -0.00116 -0.00071 0.00007 + D91 -0.00226 0.00006 -0.00173 0.00083 -0.00090 -0.00316 + D92 -3.12862 0.00013 -0.00170 0.00271 0.00102 -3.12760 + D93 -3.13474 0.00007 0.00056 -0.00109 -0.00053 -3.13527 + D94 0.02209 0.00015 0.00059 0.00079 0.00138 0.02347 + D95 -0.01762 -0.00005 0.00088 -0.00111 -0.00023 -0.01785 + D96 3.13554 0.00004 0.00228 -0.00140 0.00088 3.13641 + D97 3.10866 -0.00012 0.00084 -0.00300 -0.00215 3.10650 + D98 -0.02137 -0.00003 0.00224 -0.00329 -0.00105 -0.02241 + D99 1.40733 -0.00010 0.00114 -0.00294 -0.00180 1.40553 + D100 -2.78772 -0.00009 0.00189 -0.00347 -0.00158 -2.78929 + D101 -0.67461 0.00003 0.00222 -0.00291 -0.00069 -0.67530 + D102 -1.71858 -0.00002 0.00118 -0.00100 0.00018 -1.71840 + D103 0.36956 -0.00001 0.00192 -0.00152 0.00040 0.36996 + D104 2.48267 0.00010 0.00225 -0.00096 0.00129 2.48395 + D105 1.09868 -0.00111 0.18665 -0.16295 0.02369 1.12238 + D106 -2.04374 -0.00837 0.17645 -0.16112 0.01533 -2.02841 + D107 3.12323 -0.00651 -0.01565 0.00005 -0.01571 3.10752 + D108 -0.02644 -0.00475 -0.00807 -0.00061 -0.00877 -0.03520 + D109 -0.01757 0.00041 -0.00606 -0.00169 -0.00774 -0.02531 + D110 3.11595 0.00218 0.00151 -0.00235 -0.00080 3.11516 + D111 -3.10739 0.00560 0.00480 0.00492 0.00961 -3.09777 + D112 0.02458 0.00418 0.00415 0.00148 0.00554 0.03012 + D113 0.03343 -0.00117 -0.00484 0.00663 0.00180 0.03524 + D114 -3.11779 -0.00259 -0.00548 0.00318 -0.00227 -3.12006 + D115 -0.01251 0.00030 0.01045 -0.00549 0.00494 -0.00758 + D116 3.13475 0.00034 0.00474 0.00033 0.00507 3.13982 + D117 3.13713 -0.00145 0.00290 -0.00485 -0.00198 3.13514 + D118 0.00121 -0.00141 -0.00282 0.00097 -0.00185 -0.00064 + D119 -0.01995 0.00123 0.01182 -0.00460 0.00719 -0.01275 + D120 3.12782 0.00003 0.00581 -0.00840 -0.00260 3.12522 + D121 3.13135 0.00267 0.01242 -0.00112 0.01127 -3.14057 + D122 -0.00406 0.00147 0.00641 -0.00491 0.00147 -0.00259 + D123 0.02668 -0.00029 -0.00349 0.00748 0.00400 0.03068 + D124 -3.10711 0.00007 -0.00196 0.01235 0.01038 -3.09674 + D125 -3.12062 -0.00034 0.00225 0.00161 0.00387 -3.11675 + D126 0.02877 0.00003 0.00379 0.00648 0.01025 0.03902 + D127 -0.01079 -0.00047 -0.00742 -0.00251 -0.00992 -0.02072 + D128 3.12329 -0.00086 -0.00908 -0.00715 -0.01623 3.10706 + D129 3.12463 0.00073 -0.00140 0.00128 -0.00013 3.12450 + D130 -0.02448 0.00034 -0.00306 -0.00336 -0.00644 -0.03092 + D131 1.85360 -0.00040 -0.00672 0.00059 -0.00613 1.84747 + D132 -2.35788 0.00022 0.00248 -0.00523 -0.00274 -2.36062 + D133 -0.24084 -0.00020 -0.00542 0.00049 -0.00494 -0.24577 + D134 -1.27999 0.00000 -0.00505 0.00557 0.00052 -1.27948 + D135 0.79171 0.00061 0.00415 -0.00025 0.00391 0.79562 + D136 2.90875 0.00020 -0.00375 0.00547 0.00171 2.91047 + Item Value Threshold Converged? + Maximum Force 0.056379 0.000450 NO + RMS Force 0.005591 0.000300 NO + Maximum Displacement 1.584906 0.001800 NO + RMS Displacement 0.320186 0.001200 NO + Predicted change in Energy=-4.355728D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.135003 -1.138660 2.628908 + 2 6 0 2.225330 -1.920257 2.994628 + 3 6 0 3.070919 -2.431223 2.019955 + 4 6 0 2.853298 -2.156953 0.670592 + 5 6 0 1.779750 -1.340572 0.346090 + 6 6 0 0.904136 -0.833876 1.292422 + 7 1 0 0.460324 -0.747741 3.382280 + 8 1 0 2.411016 -2.137100 4.040464 + 9 1 0 3.914285 -3.059289 2.282540 + 10 1 0 0.054277 -0.219492 1.014227 + 11 53 0 1.538186 -0.882728 -1.721358 + 12 6 0 3.762018 -2.740414 -0.400595 + 13 8 0 3.461678 -2.397296 -1.588993 + 14 8 0 4.688977 -3.476096 -0.060375 + 15 6 0 -0.032849 0.487136 -1.374268 + 16 6 0 -1.329641 0.183120 -1.250174 + 17 6 0 -2.327982 1.263329 -1.033603 + 18 6 0 -3.464360 1.368329 -1.839658 + 19 6 0 -2.132294 2.180703 -0.001187 + 20 6 0 -4.381515 2.386678 -1.620458 + 21 1 0 -3.628289 0.655841 -2.640703 + 22 6 0 -3.057208 3.194549 0.221099 + 23 1 0 -1.263261 2.086996 0.639098 + 24 6 0 -4.182412 3.300205 -0.587963 + 25 1 0 -5.255768 2.467512 -2.256924 + 26 1 0 -2.898158 3.898617 1.030695 + 27 1 0 -4.905987 4.089148 -0.413994 + 28 6 0 -4.534465 -1.902782 -0.674251 + 29 6 0 -3.284151 -1.489362 -0.227238 + 30 6 0 -3.114509 -1.103605 1.100189 + 31 6 0 -4.199277 -1.107289 1.963526 + 32 6 0 -5.464343 -1.519578 1.534203 + 33 6 0 -5.609926 -1.925661 0.207813 + 34 1 0 -4.675758 -2.199430 -1.707819 + 35 1 0 -2.139756 -0.789367 1.452303 + 36 1 0 -4.058966 -0.792179 2.992934 + 37 1 0 -6.580764 -2.255023 -0.149303 + 38 16 0 -1.904125 -1.497029 -1.360993 + 39 1 0 0.309694 1.517965 -1.391198 + 40 6 0 -6.637589 -1.502054 2.475831 + 41 1 0 -7.050273 -0.490509 2.555940 + 42 1 0 -7.435965 -2.160134 2.127136 + 43 1 0 -6.341409 -1.816123 3.479528 + 44 16 0 2.408053 3.415655 -1.824013 + 45 6 0 2.446878 2.904713 -0.134970 + 46 6 0 3.389164 1.994903 0.364995 + 47 6 0 1.517654 3.411204 0.800623 + 48 6 0 3.425014 1.636431 1.713116 + 49 1 0 4.112517 1.554403 -0.315546 + 50 6 0 1.565103 3.060479 2.141379 + 51 1 0 0.755097 4.103491 0.457846 + 52 6 0 2.530596 2.171549 2.635446 + 53 1 0 4.175915 0.924843 2.047232 + 54 1 0 0.836880 3.488678 2.826719 + 55 6 0 2.583539 1.844407 4.107254 + 56 1 0 2.984655 2.686658 4.683874 + 57 1 0 1.591468 1.634426 4.511317 + 58 1 0 3.221007 0.978821 4.296133 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1233714 0.0712868 0.0646929 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5032.9265533178 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5032.8717150649 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5032.8624798203 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.04D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 8.65D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.997273 0.064829 -0.013002 -0.032783 Ang= 8.46 deg. + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.997684 -0.009825 -0.025615 0.062236 Ang= -7.80 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72353763. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.23D-14 for 801. + Iteration 1 A*A^-1 deviation from orthogonality is 6.39D-15 for 2854 801. + Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 203. + Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 4908 4771. + Error on total polarization charges = 0.06446 + SCF Done: E(RwB97XD) = -8986.06195028 A.U. after 17 cycles + NFock= 17 Conv=0.91D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.80 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000253889 0.000919918 0.000238284 + 2 6 -0.000210030 -0.000297633 0.000301496 + 3 6 -0.000131399 -0.000204017 0.000142133 + 4 6 0.000608008 0.000151620 -0.000111091 + 5 6 -0.000285350 -0.000106405 0.000217580 + 6 6 -0.001623795 -0.000069816 -0.000533899 + 7 1 0.000136593 -0.000145802 0.000053305 + 8 1 -0.000219335 -0.000093358 0.000036233 + 9 1 0.000042927 0.000159344 0.000196593 + 10 1 0.002826805 -0.000984743 0.000102767 + 11 53 -0.000391354 0.002365012 0.000721129 + 12 6 0.001552599 -0.000470659 -0.000632686 + 13 8 -0.000377963 -0.001200210 0.001434471 + 14 8 -0.000326913 0.000434147 0.000048449 + 15 6 -0.000396365 0.002898249 -0.001084935 + 16 6 0.000412226 -0.000775979 -0.000374174 + 17 6 0.000107571 -0.000119604 0.000534305 + 18 6 0.000079806 -0.000655374 0.000253039 + 19 6 -0.000143665 -0.000094775 0.000037364 + 20 6 0.000076901 0.000396073 0.000108151 + 21 1 0.000037649 -0.000217127 0.000012866 + 22 6 0.000383213 0.000174503 -0.000115040 + 23 1 0.000972889 -0.000327630 0.000236601 + 24 6 -0.000218827 0.000024957 -0.000113527 + 25 1 -0.000065854 -0.000053705 0.000031523 + 26 1 -0.000086495 -0.000084300 -0.000042349 + 27 1 0.000018824 -0.000015021 -0.000047077 + 28 6 -0.000022139 0.000033271 -0.000055715 + 29 6 -0.000404318 0.000242301 -0.001387887 + 30 6 0.000116556 0.000294202 0.000113292 + 31 6 -0.000286665 0.000159924 0.000455365 + 32 6 -0.000227432 -0.000094793 -0.000060952 + 33 6 -0.000085431 -0.000070001 0.000173988 + 34 1 0.000079402 0.000068332 -0.000006307 + 35 1 0.000574565 -0.000091632 0.000934981 + 36 1 -0.000095937 -0.000074406 0.000056701 + 37 1 0.000095736 0.000048471 0.000085292 + 38 16 -0.001399734 -0.000613485 -0.000610164 + 39 1 0.000161739 -0.000224327 -0.000654095 + 40 6 0.000282574 0.000155391 -0.000328631 + 41 1 0.000110039 -0.000208369 0.000022996 + 42 1 -0.000157568 -0.000058039 -0.000047084 + 43 1 -0.000013860 0.000056753 0.000174260 + 44 16 -0.000414548 -0.001081520 -0.001158727 + 45 6 -0.002237114 0.003887852 0.001753200 + 46 6 0.000123339 -0.002770887 0.000983776 + 47 6 0.000865065 -0.001577398 -0.001595994 + 48 6 0.001678903 -0.000055473 -0.000802699 + 49 1 0.000025573 0.000300509 0.000181023 + 50 6 0.000621073 -0.002389892 0.001453980 + 51 1 -0.000057667 0.000231817 0.000056851 + 52 6 -0.002586341 0.004807128 0.000876941 + 53 1 0.000033742 -0.000206956 0.000147872 + 54 1 -0.000076437 -0.000152952 -0.000106613 + 55 6 0.001881477 -0.000326516 -0.002136981 + 56 1 0.000197942 -0.000680775 -0.000622261 + 57 1 -0.001946994 -0.000253374 -0.000027794 + 58 1 0.000131904 -0.000962823 0.000479875 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004807128 RMS 0.000911932 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.012509608 RMS 0.001204937 + Search for a local minimum. + Step number 47 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 38 39 41 43 40 + 44 47 45 + DE= 8.03D-05 DEPred=-4.36D-03 R=-1.84D-02 + Trust test=-1.84D-02 RLast= 6.49D-01 DXMaxT set to 9.42D-02 + ITU= -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 + ITU= 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 + ITU= 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.53379. + Iteration 1 RMS(Cart)= 0.13257001 RMS(Int)= 0.00368345 + Iteration 2 RMS(Cart)= 0.00857298 RMS(Int)= 0.00010862 + Iteration 3 RMS(Cart)= 0.00005520 RMS(Int)= 0.00010780 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010780 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62764 -0.00053 -0.00028 0.00000 -0.00028 2.62736 + R2 2.62691 -0.00006 0.00026 0.00000 0.00026 2.62717 + R3 2.04892 -0.00009 -0.00049 0.00000 -0.00049 2.04843 + R4 2.62263 -0.00016 -0.00007 0.00000 -0.00007 2.62256 + R5 2.04865 0.00001 -0.00000 0.00000 -0.00000 2.04865 + R6 2.63436 0.00085 0.00032 0.00000 0.00032 2.63468 + R7 2.04814 -0.00007 -0.00003 0.00000 -0.00003 2.04811 + R8 2.62140 0.00254 0.00099 0.00000 0.00099 2.62239 + R9 2.87440 0.00037 0.00003 0.00000 0.00003 2.87442 + R10 2.61779 -0.00049 -0.00089 0.00000 -0.00089 2.61689 + R11 4.02752 0.00221 0.00535 0.00000 0.00535 4.03287 + R12 2.05026 -0.00233 -0.00293 0.00000 -0.00293 2.04733 + R13 3.99316 0.00037 -0.00445 0.00000 -0.00445 3.98872 + R14 8.28970 -0.00194 -0.09397 0.00000 -0.09397 8.19573 + R15 2.40540 -0.00161 -0.00112 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0.13685 0.00000 0.13685 -1.89156 + D107 3.10752 0.00137 -0.00447 0.00000 -0.00449 3.10303 + D108 -0.03520 0.00120 -0.00196 0.00000 -0.00197 -0.03717 + D109 -0.02531 0.00001 -0.00085 0.00000 -0.00085 -0.02615 + D110 3.11516 -0.00016 0.00167 0.00000 0.00168 3.11683 + D111 -3.09777 -0.00175 -0.00119 0.00000 -0.00120 -3.09898 + D112 0.03012 -0.00100 0.00046 0.00000 0.00044 0.03056 + D113 0.03524 -0.00046 -0.00494 0.00000 -0.00494 0.03030 + D114 -3.12006 0.00029 -0.00329 0.00000 -0.00329 -3.12335 + D115 -0.00758 0.00063 0.00596 0.00000 0.00595 -0.00162 + D116 3.13982 -0.00022 0.00119 0.00000 0.00119 3.14101 + D117 3.13514 0.00079 0.00344 0.00000 0.00344 3.13858 + D118 -0.00064 -0.00005 -0.00133 0.00000 -0.00133 -0.00197 + D119 -0.01275 0.00029 0.00587 0.00000 0.00587 -0.00689 + D120 3.12522 0.00063 0.00616 0.00000 0.00615 3.13138 + D121 -3.14057 -0.00047 0.00420 0.00000 0.00419 -3.13638 + D122 -0.00259 -0.00013 0.00448 0.00000 0.00447 0.00188 + D123 0.03068 -0.00077 -0.00500 0.00000 -0.00500 0.02568 + D124 -3.09674 -0.00111 -0.00715 0.00000 -0.00715 -3.10389 + D125 -3.11675 0.00008 -0.00021 0.00000 -0.00021 -3.11696 + D126 0.03902 -0.00026 -0.00236 0.00000 -0.00236 0.03666 + D127 -0.02072 0.00032 -0.00080 0.00000 -0.00080 -0.02152 + D128 3.10706 0.00060 0.00121 0.00000 0.00120 3.10826 + D129 3.12450 -0.00002 -0.00108 0.00000 -0.00108 3.12341 + D130 -0.03092 0.00026 0.00092 0.00000 0.00091 -0.03000 + D131 1.84747 -0.00003 -0.00225 0.00000 -0.00225 1.84523 + D132 -2.36062 0.00050 0.00351 0.00000 0.00351 -2.35711 + D133 -0.24577 -0.00001 -0.00182 0.00000 -0.00182 -0.24759 + D134 -1.27948 -0.00037 -0.00443 0.00000 -0.00443 -1.28391 + D135 0.79562 0.00016 0.00132 0.00000 0.00132 0.79694 + D136 2.91047 -0.00034 -0.00400 0.00000 -0.00400 2.90646 + Item Value Threshold Converged? + Maximum Force 0.012510 0.000450 NO + RMS Force 0.001205 0.000300 NO + Maximum Displacement 0.598730 0.001800 NO + RMS Displacement 0.132893 0.001200 NO + Predicted change in Energy=-2.629002D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.965630 -1.366542 2.573173 + 2 6 0 2.019213 -2.213060 2.899389 + 3 6 0 2.889811 -2.649252 1.910560 + 4 6 0 2.728241 -2.245350 0.585951 + 5 6 0 1.683542 -1.377009 0.302525 + 6 6 0 0.792201 -0.931565 1.264171 + 7 1 0 0.276657 -1.026308 3.337748 + 8 1 0 2.158149 -2.536476 3.924753 + 9 1 0 3.709105 -3.319963 2.141982 + 10 1 0 -0.020126 -0.257662 1.019753 + 11 53 0 1.507329 -0.737781 -1.725954 + 12 6 0 3.662649 -2.753583 -0.501368 + 13 8 0 3.394588 -2.320080 -1.667099 + 14 8 0 4.573921 -3.521927 -0.192715 + 15 6 0 -0.043507 0.632640 -1.311141 + 16 6 0 -1.348170 0.349465 -1.225829 + 17 6 0 -2.312111 1.429255 -0.889256 + 18 6 0 -3.460959 1.642601 -1.654700 + 19 6 0 -2.067758 2.236709 0.222143 + 20 6 0 -4.342990 2.659843 -1.317302 + 21 1 0 -3.661923 1.016274 -2.516951 + 22 6 0 -2.956766 3.250141 0.561466 + 23 1 0 -1.188022 2.057445 0.829938 + 24 6 0 -4.095248 3.463733 -0.207131 + 25 1 0 -5.227885 2.825101 -1.921935 + 26 1 0 -2.760665 3.868111 1.430911 + 27 1 0 -4.791398 4.251736 0.058695 + 28 6 0 -4.619835 -1.698455 -0.925050 + 29 6 0 -3.370093 -1.362002 -0.416420 + 30 6 0 -3.218056 -1.118907 0.947302 + 31 6 0 -4.319505 -1.188551 1.786729 + 32 6 0 -5.583901 -1.526879 1.295212 + 33 6 0 -5.712273 -1.789273 -0.068341 + 34 1 0 -4.747636 -1.881798 -1.986279 + 35 1 0 -2.244161 -0.865714 1.349535 + 36 1 0 -4.193071 -0.986295 2.845864 + 37 1 0 -6.682688 -2.057577 -0.474110 + 38 16 0 -1.968605 -1.291218 -1.521553 + 39 1 0 0.319235 1.650826 -1.219254 + 40 6 0 -6.773466 -1.583797 2.213963 + 41 1 0 -7.169311 -0.578287 2.392044 + 42 1 0 -7.576802 -2.186803 1.785691 + 43 1 0 -6.501794 -2.005716 3.184678 + 44 16 0 2.928102 3.359223 -1.651939 + 45 6 0 2.770139 2.748059 -0.002147 + 46 6 0 3.657012 1.802349 0.537819 + 47 6 0 1.747548 3.197323 0.858868 + 48 6 0 3.550968 1.360038 1.855244 + 49 1 0 4.449846 1.404588 -0.088960 + 50 6 0 1.649331 2.757143 2.171845 + 51 1 0 1.024819 3.916091 0.484634 + 52 6 0 2.557328 1.836638 2.707358 + 53 1 0 4.263475 0.625958 2.223246 + 54 1 0 0.847762 3.140785 2.799313 + 55 6 0 2.456729 1.405402 4.148137 + 56 1 0 2.792946 2.201416 4.822926 + 57 1 0 1.427043 1.166968 4.426346 + 58 1 0 3.073764 0.524974 4.340327 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1274637 0.0704496 0.0641873 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5038.9035730435 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5038.8481578490 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5038.8389034008 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.07D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 7.88D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999544 0.026123 -0.005748 -0.013994 Ang= 3.46 deg. + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999045 -0.038731 0.007214 0.018876 Ang= -5.01 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 73181163. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 4929. + Iteration 1 A*A^-1 deviation from orthogonality is 4.40D-15 for 3208 743. + Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 4929. + Iteration 1 A^-1*A deviation from orthogonality is 7.37D-15 for 3559 2732. + Error on total polarization charges = 0.06446 + SCF Done: E(RwB97XD) = -8986.06228084 A.U. after 14 cycles + NFock= 14 Conv=0.80D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.81 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000275281 0.000551088 0.000092511 + 2 6 -0.000222363 -0.000063173 0.000129665 + 3 6 -0.000271733 -0.000182296 0.000029509 + 4 6 0.000252693 0.000058567 0.000193420 + 5 6 -0.000047330 -0.000392498 0.000214522 + 6 6 -0.000554672 -0.000020194 -0.000224158 + 7 1 0.000044512 -0.000020494 0.000043497 + 8 1 -0.000084917 -0.000012803 0.000025958 + 9 1 0.000017559 0.000147004 0.000119377 + 10 1 0.001336299 -0.000562396 -0.000012332 + 11 53 0.000317515 0.000854024 0.000352352 + 12 6 0.000601986 0.000047383 -0.000829792 + 13 8 -0.000233921 -0.000462783 0.000885781 + 14 8 -0.000005588 0.000066483 0.000059846 + 15 6 0.000637338 0.001925093 -0.000719743 + 16 6 0.000053097 -0.000239593 -0.000261793 + 17 6 0.000053334 -0.000043568 0.000259765 + 18 6 0.000046783 -0.000442890 0.000112814 + 19 6 0.000027409 0.000042716 0.000144330 + 20 6 0.000053993 0.000175276 0.000043951 + 21 1 0.000003133 -0.000151438 0.000023399 + 22 6 0.000172461 0.000125658 -0.000088661 + 23 1 0.000500539 -0.000172538 0.000115262 + 24 6 -0.000194023 0.000021870 -0.000090920 + 25 1 -0.000019950 0.000010463 0.000026930 + 26 1 -0.000022792 -0.000075200 -0.000024760 + 27 1 0.000036852 -0.000004528 -0.000040905 + 28 6 0.000017320 0.000125835 -0.000047403 + 29 6 -0.000030562 0.000067724 -0.000566763 + 30 6 0.000052252 0.000106000 0.000085088 + 31 6 -0.000132476 0.000020055 0.000210530 + 32 6 -0.000104573 -0.000146271 0.000004323 + 33 6 -0.000067823 -0.000040643 0.000006265 + 34 1 0.000028959 -0.000037961 0.000001825 + 35 1 0.000265891 -0.000116692 0.000550630 + 36 1 -0.000034444 -0.000051308 0.000029480 + 37 1 0.000031847 0.000010651 0.000049921 + 38 16 -0.000897375 -0.000057066 -0.000254593 + 39 1 0.000254598 -0.000110809 -0.000250293 + 40 6 0.000101462 0.000072997 -0.000136130 + 41 1 0.000055728 -0.000059180 -0.000012787 + 42 1 -0.000058951 0.000023653 -0.000017627 + 43 1 -0.000000005 0.000049496 0.000054699 + 44 16 -0.000932931 -0.000389475 -0.000031471 + 45 6 -0.000846599 0.001541578 0.000451995 + 46 6 -0.000243736 -0.001697233 0.000560431 + 47 6 0.000235488 -0.000629636 -0.000974309 + 48 6 0.000661941 -0.000028007 -0.000557123 + 49 1 0.000014553 0.000132993 0.000035523 + 50 6 0.000156646 -0.001101665 0.000763886 + 51 1 -0.000100764 0.000034875 -0.000006890 + 52 6 -0.001621868 0.002649273 0.000502776 + 53 1 0.000048087 -0.000102697 0.000087661 + 54 1 0.000026200 -0.000102706 -0.000082080 + 55 6 0.000968701 -0.000415038 -0.000915592 + 56 1 0.000124729 -0.000385067 -0.000332400 + 57 1 -0.000817942 -0.000131374 -0.000140017 + 58 1 0.000072153 -0.000411534 0.000350617 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002649273 RMS 0.000471328 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.010442939 RMS 0.000834986 + Search for a local minimum. + Step number 48 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 42 41 43 40 44 + 46 47 45 48 + ITU= 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 + ITU= 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 + ITU= 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00003 0.00027 0.00087 0.00250 0.00504 + Eigenvalues --- 0.00801 0.00937 0.01109 0.01352 0.01554 + Eigenvalues --- 0.01623 0.01665 0.01730 0.01744 0.01762 + Eigenvalues --- 0.01779 0.01790 0.01804 0.01839 0.01900 + Eigenvalues --- 0.01979 0.02080 0.02094 0.02121 0.02197 + Eigenvalues --- 0.02246 0.02292 0.02376 0.02385 0.02402 + Eigenvalues --- 0.02428 0.02509 0.02563 0.02576 0.02596 + Eigenvalues --- 0.02674 0.02692 0.02714 0.02734 0.02831 + Eigenvalues --- 0.02871 0.02906 0.02916 0.02943 0.03205 + Eigenvalues --- 0.03336 0.04392 0.05068 0.05537 0.05605 + Eigenvalues --- 0.05754 0.05789 0.06112 0.07191 0.08705 + Eigenvalues --- 0.09889 0.10304 0.10743 0.11086 0.11172 + Eigenvalues --- 0.11294 0.11352 0.11366 0.11518 0.11572 + Eigenvalues --- 0.11779 0.11791 0.11979 0.12069 0.12109 + Eigenvalues --- 0.12188 0.12208 0.12384 0.12553 0.12601 + Eigenvalues --- 0.12693 0.13035 0.13523 0.14278 0.14342 + Eigenvalues --- 0.14506 0.14637 0.15304 0.15392 0.16997 + Eigenvalues --- 0.17138 0.17399 0.17831 0.18217 0.18360 + Eigenvalues --- 0.18607 0.18763 0.19233 0.19290 0.19367 + Eigenvalues --- 0.19399 0.19492 0.19523 0.19633 0.19967 + Eigenvalues --- 0.20958 0.21191 0.22259 0.23696 0.24530 + Eigenvalues --- 0.25811 0.26399 0.27079 0.27804 0.28749 + Eigenvalues --- 0.29001 0.31040 0.32244 0.32503 0.33403 + Eigenvalues --- 0.33622 0.33849 0.34169 0.34455 0.34623 + Eigenvalues --- 0.34646 0.34763 0.35430 0.35706 0.35769 + Eigenvalues --- 0.35793 0.35978 0.36015 0.36021 0.36063 + Eigenvalues --- 0.36088 0.36135 0.36158 0.36188 0.36272 + Eigenvalues --- 0.36366 0.36375 0.36814 0.37182 0.38021 + Eigenvalues --- 0.39218 0.40191 0.40675 0.41293 0.42040 + Eigenvalues --- 0.42105 0.42252 0.42563 0.43064 0.45806 + Eigenvalues --- 0.46680 0.47069 0.47398 0.47793 0.47879 + Eigenvalues --- 0.47931 0.48059 0.49367 0.50921 0.51159 + Eigenvalues --- 0.51714 0.52522 0.56664 0.61710 0.65959 + Eigenvalues --- 0.77972 0.90358 1.64539 + RFO step: Lambda=-9.09744923D-04 EMin= 3.19417270D-05 + Quartic linear search produced a step of 0.10067. + Maximum step size ( 0.094) exceeded in Quadratic search. + -- Step size scaled by 0.207 + Iteration 1 RMS(Cart)= 0.05237869 RMS(Int)= 0.00054816 + Iteration 2 RMS(Cart)= 0.00204692 RMS(Int)= 0.00000720 + Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000713 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000713 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62736 -0.00029 0.00002 0.00014 0.00016 2.62752 + R2 2.62717 -0.00015 -0.00002 -0.00049 -0.00051 2.62667 + R3 2.04843 0.00001 0.00004 0.00016 0.00020 2.04863 + R4 2.62256 0.00010 0.00001 -0.00037 -0.00037 2.62220 + R5 2.04865 0.00001 0.00000 0.00000 0.00000 2.04865 + R6 2.63468 0.00043 -0.00003 0.00066 0.00063 2.63532 + R7 2.04811 -0.00009 0.00000 -0.00018 -0.00018 2.04793 + R8 2.62239 0.00077 -0.00009 -0.00003 -0.00012 2.62228 + R9 2.87442 0.00023 -0.00000 -0.00083 -0.00084 2.87359 + R10 2.61689 -0.00040 0.00008 0.00063 0.00070 2.61760 + R11 4.03287 0.00108 -0.00047 -0.00001 -0.00048 4.03239 + R12 2.04733 -0.00116 0.00026 -0.00017 0.00009 2.04743 + R13 3.98872 0.00036 0.00039 0.00095 0.00134 3.99006 + R14 8.19573 -0.00215 0.00826 0.08478 0.09304 8.28877 + R15 2.40427 -0.00091 0.00010 0.00015 0.00025 2.40452 + R16 2.32677 -0.00004 0.00001 -0.00009 -0.00008 2.32669 + R17 2.52801 -0.00003 -0.00001 -0.00028 -0.00029 2.52772 + R18 2.04992 0.00010 0.00027 0.00076 0.00103 2.05095 + R19 2.80827 -0.00060 0.00011 0.00005 0.00017 2.80844 + R20 3.36150 0.00056 0.00005 -0.00010 -0.00006 3.36144 + R21 2.63972 -0.00035 0.00005 0.00002 0.00007 2.63979 + R22 2.63676 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-0.00016 -0.00031 3.11652 + D111 -3.09898 -0.00122 0.00010 0.00031 0.00041 -3.09857 + D112 0.03056 -0.00079 -0.00004 0.00215 0.00211 0.03266 + D113 0.03030 -0.00006 0.00043 0.00117 0.00161 0.03191 + D114 -3.12335 0.00037 0.00029 0.00301 0.00330 -3.12005 + D115 -0.00162 0.00033 -0.00052 0.00006 -0.00047 -0.00209 + D116 3.14101 -0.00008 -0.00010 -0.00080 -0.00090 3.14011 + D117 3.13858 0.00046 -0.00030 -0.00041 -0.00072 3.13786 + D118 -0.00197 0.00005 0.00012 -0.00127 -0.00115 -0.00312 + D119 -0.00689 0.00006 -0.00052 -0.00118 -0.00170 -0.00859 + D120 3.13138 0.00026 -0.00054 0.00028 -0.00027 3.13111 + D121 -3.13638 -0.00038 -0.00037 -0.00302 -0.00339 -3.13977 + D122 0.00188 -0.00017 -0.00039 -0.00157 -0.00196 -0.00007 + D123 0.02568 -0.00032 0.00044 -0.00000 0.00044 0.02612 + D124 -3.10389 -0.00052 0.00063 -0.00238 -0.00175 -3.10564 + D125 -3.11696 0.00009 0.00002 0.00086 0.00088 -3.11608 + D126 0.03666 -0.00011 0.00021 -0.00152 -0.00131 0.03535 + D127 -0.02152 0.00014 0.00007 0.00055 0.00062 -0.02089 + D128 3.10826 0.00030 -0.00011 0.00290 0.00279 3.11105 + D129 3.12341 -0.00007 0.00009 -0.00091 -0.00082 3.12259 + D130 -0.03000 0.00010 -0.00008 0.00144 0.00135 -0.02865 + D131 1.84523 -0.00000 0.00020 -0.01970 -0.01950 1.82572 + D132 -2.35711 0.00019 -0.00031 -0.02050 -0.02081 -2.37792 + D133 -0.24759 0.00002 0.00016 -0.01945 -0.01929 -0.26688 + D134 -1.28391 -0.00020 0.00039 -0.02217 -0.02178 -1.30569 + D135 0.79694 -0.00000 -0.00012 -0.02297 -0.02309 0.77385 + D136 2.90646 -0.00017 0.00035 -0.02193 -0.02157 2.88489 + Item Value Threshold Converged? + Maximum Force 0.010443 0.000450 NO + RMS Force 0.000835 0.000300 NO + Maximum Displacement 0.235182 0.001800 NO + RMS Displacement 0.054094 0.001200 NO + Predicted change in Energy=-1.733052D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.035281 -1.449922 2.559137 + 2 6 0 2.116817 -2.270980 2.858176 + 3 6 0 2.989995 -2.660931 1.852717 + 4 6 0 2.805162 -2.233658 0.538168 + 5 6 0 1.735662 -1.387010 0.283360 + 6 6 0 0.838816 -0.990999 1.261904 + 7 1 0 0.342560 -1.147346 3.336207 + 8 1 0 2.275165 -2.611065 3.875300 + 9 1 0 3.829198 -3.313492 2.063309 + 10 1 0 0.004049 -0.337403 1.038655 + 11 53 0 1.518168 -0.707100 -1.727542 + 12 6 0 3.740654 -2.695163 -0.568269 + 13 8 0 3.446280 -2.249402 -1.723124 + 14 8 0 4.677603 -3.441603 -0.283855 + 15 6 0 -0.043357 0.640225 -1.275254 + 16 6 0 -1.346090 0.346569 -1.198740 + 17 6 0 -2.320932 1.413978 -0.853786 + 18 6 0 -3.457596 1.636629 -1.634684 + 19 6 0 -2.100227 2.199438 0.277789 + 20 6 0 -4.351199 2.641834 -1.291926 + 21 1 0 -3.639674 1.026908 -2.512891 + 22 6 0 -3.001284 3.200444 0.622606 + 23 1 0 -1.229841 2.012991 0.896566 + 24 6 0 -4.127441 3.423756 -0.161128 + 25 1 0 -5.226237 2.814914 -1.908589 + 26 1 0 -2.823816 3.801510 1.507755 + 27 1 0 -4.832592 4.202354 0.108642 + 28 6 0 -4.608646 -1.703380 -0.945972 + 29 6 0 -3.359267 -1.390169 -0.421688 + 30 6 0 -3.212272 -1.187841 0.949065 + 31 6 0 -4.318364 -1.274966 1.780713 + 32 6 0 -5.582612 -1.589594 1.273361 + 33 6 0 -5.706106 -1.811109 -0.097981 + 34 1 0 -4.731756 -1.854701 -2.012742 + 35 1 0 -2.238783 -0.953107 1.363031 + 36 1 0 -4.196009 -1.104399 2.845881 + 37 1 0 -6.676468 -2.059862 -0.516193 + 38 16 0 -1.952708 -1.294755 -1.518415 + 39 1 0 0.313838 1.659210 -1.165744 + 40 6 0 -6.776738 -1.668042 2.184719 + 41 1 0 -7.171147 -0.666837 2.388286 + 42 1 0 -7.579224 -2.257663 1.736620 + 43 1 0 -6.510721 -2.116876 3.144868 + 44 16 0 2.737122 3.504207 -1.593264 + 45 6 0 2.651776 2.823839 0.034014 + 46 6 0 3.569415 1.868165 0.498670 + 47 6 0 1.657981 3.223902 0.951741 + 48 6 0 3.520378 1.370040 1.799435 + 49 1 0 4.341588 1.506989 -0.174481 + 50 6 0 1.617431 2.729157 2.247940 + 51 1 0 0.911719 3.945967 0.634646 + 52 6 0 2.556432 1.798461 2.708540 + 53 1 0 4.254446 0.629798 2.107947 + 54 1 0 0.837001 3.075507 2.922023 + 55 6 0 2.514329 1.305993 4.132652 + 56 1 0 2.887068 2.069470 4.825797 + 57 1 0 1.496120 1.064760 4.446131 + 58 1 0 3.130948 0.413463 4.259699 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1271878 0.0705189 0.0639692 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5036.7041128595 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5036.6487244665 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5036.6394616892 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.06D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 8.29D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999924 -0.009684 -0.002186 -0.007336 Ang= -1.41 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 74162352. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 4967. + Iteration 1 A*A^-1 deviation from orthogonality is 5.65D-15 for 3232 739. + Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 4967. + Iteration 1 A^-1*A deviation from orthogonality is 3.45D-14 for 4320 4270. + Error on total polarization charges = 0.06433 + SCF Done: E(RwB97XD) = -8986.06238508 A.U. after 16 cycles + NFock= 16 Conv=0.57D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.81 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000273240 0.000732210 0.000173080 + 2 6 -0.000288305 -0.000058554 0.000135607 + 3 6 -0.000305954 -0.000146614 -0.000041575 + 4 6 0.000218857 0.000231323 0.000327476 + 5 6 -0.000718000 -0.000234946 0.000537501 + 6 6 -0.000665965 0.000087056 -0.000629921 + 7 1 0.000082474 -0.000121917 0.000015107 + 8 1 -0.000148412 -0.000056867 0.000025002 + 9 1 0.000081146 0.000090917 -0.000003359 + 10 1 0.001175573 -0.000405102 -0.000125997 + 11 53 0.000676703 0.000714896 0.000112948 + 12 6 0.000640572 0.000244968 -0.001528520 + 13 8 -0.000463067 -0.000473125 0.001215063 + 14 8 0.000093831 -0.000156977 0.000202740 + 15 6 0.000983561 0.001847938 -0.000334830 + 16 6 0.000091995 -0.000550992 0.000022892 + 17 6 0.000002886 -0.000152358 0.000227833 + 18 6 0.000058268 -0.000456407 0.000171041 + 19 6 0.000046391 0.000085262 0.000203639 + 20 6 0.000046076 0.000197552 0.000040574 + 21 1 0.000001440 -0.000122370 0.000003148 + 22 6 0.000224275 0.000128847 -0.000104290 + 23 1 0.000538466 -0.000215146 0.000122724 + 24 6 -0.000198516 0.000025425 -0.000108110 + 25 1 -0.000024811 0.000018317 0.000036177 + 26 1 -0.000019017 -0.000078389 -0.000012508 + 27 1 0.000038953 -0.000006316 -0.000033479 + 28 6 0.000016555 0.000202309 -0.000074926 + 29 6 -0.000145356 0.000134687 -0.000791990 + 30 6 0.000062169 0.000132908 -0.000032933 + 31 6 -0.000173298 0.000146602 0.000290870 + 32 6 -0.000144280 -0.000354566 0.000091728 + 33 6 -0.000073209 0.000029481 0.000090777 + 34 1 0.000003363 -0.000044080 -0.000004264 + 35 1 0.000690780 -0.000122611 0.000466516 + 36 1 -0.000049644 -0.000077534 0.000038215 + 37 1 0.000038354 -0.000033505 0.000065248 + 38 16 -0.001038818 -0.000247256 -0.000316651 + 39 1 -0.000036275 -0.000193636 -0.000338777 + 40 6 0.000138069 0.000058532 -0.000150791 + 41 1 0.000042650 -0.000047616 -0.000036932 + 42 1 -0.000059689 0.000078116 -0.000045846 + 43 1 0.000021958 0.000053407 0.000042047 + 44 16 -0.001029502 -0.000438999 -0.000381011 + 45 6 -0.000916003 0.001886984 0.000817550 + 46 6 0.000069590 -0.001818869 0.000654441 + 47 6 0.000452569 -0.000837767 -0.001222592 + 48 6 0.000908596 -0.000146181 -0.000418690 + 49 1 -0.000007924 0.000164530 0.000049698 + 50 6 0.000204100 -0.001418987 0.000898837 + 51 1 -0.000042058 0.000112107 0.000047786 + 52 6 -0.002076198 0.003169624 0.000852782 + 53 1 0.000050220 -0.000087205 0.000081199 + 54 1 0.000000898 -0.000103711 -0.000122630 + 55 6 0.001652024 -0.000404746 -0.001007519 + 56 1 0.000185625 -0.000410336 -0.000421900 + 57 1 -0.001232448 -0.000197209 -0.000125355 + 58 1 0.000044521 -0.000353106 0.000355150 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003169624 RMS 0.000571946 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006039880 RMS 0.000658233 + Search for a local minimum. + Step number 49 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 42 41 43 44 46 + 47 45 48 49 + DE= -1.04D-04 DEPred=-1.73D-04 R= 6.01D-01 + TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.5838D-01 4.6294D-01 + Trust test= 6.01D-01 RLast= 1.54D-01 DXMaxT set to 1.58D-01 + ITU= 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 + ITU= -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 + ITU= 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00003 0.00054 0.00149 0.00298 0.00465 + Eigenvalues --- 0.00749 0.00942 0.01127 0.01286 0.01531 + Eigenvalues --- 0.01608 0.01656 0.01698 0.01748 0.01760 + Eigenvalues --- 0.01778 0.01787 0.01805 0.01841 0.01907 + Eigenvalues --- 0.02006 0.02074 0.02095 0.02103 0.02203 + Eigenvalues --- 0.02255 0.02351 0.02382 0.02385 0.02426 + Eigenvalues --- 0.02494 0.02523 0.02561 0.02576 0.02592 + Eigenvalues --- 0.02604 0.02686 0.02727 0.02771 0.02799 + Eigenvalues --- 0.02871 0.02908 0.02927 0.02983 0.03147 + Eigenvalues --- 0.03748 0.04251 0.05196 0.05536 0.05604 + Eigenvalues --- 0.05746 0.05785 0.06098 0.07305 0.08547 + Eigenvalues --- 0.09877 0.10257 0.10739 0.10968 0.11192 + Eigenvalues --- 0.11287 0.11350 0.11367 0.11527 0.11611 + Eigenvalues --- 0.11771 0.11789 0.11978 0.12067 0.12116 + Eigenvalues --- 0.12188 0.12200 0.12341 0.12552 0.12600 + Eigenvalues --- 0.12670 0.13204 0.13939 0.14052 0.14301 + Eigenvalues --- 0.14362 0.14532 0.14691 0.15410 0.16921 + Eigenvalues --- 0.17167 0.17403 0.17776 0.18003 0.18313 + Eigenvalues --- 0.18580 0.19005 0.19208 0.19317 0.19363 + Eigenvalues --- 0.19399 0.19522 0.19531 0.19614 0.19949 + Eigenvalues --- 0.21030 0.21204 0.21767 0.23364 0.24307 + Eigenvalues --- 0.25791 0.26148 0.27042 0.27783 0.28710 + Eigenvalues --- 0.28898 0.30979 0.31910 0.32430 0.33353 + Eigenvalues --- 0.33565 0.33856 0.34135 0.34296 0.34643 + Eigenvalues --- 0.34710 0.34749 0.35406 0.35708 0.35769 + Eigenvalues --- 0.35791 0.35985 0.36016 0.36020 0.36047 + Eigenvalues --- 0.36091 0.36125 0.36157 0.36212 0.36268 + Eigenvalues --- 0.36336 0.36376 0.36589 0.36930 0.37220 + Eigenvalues --- 0.39241 0.40003 0.40665 0.41683 0.41987 + Eigenvalues --- 0.42094 0.42300 0.42494 0.43248 0.45856 + Eigenvalues --- 0.46594 0.47068 0.47285 0.47450 0.47852 + Eigenvalues --- 0.47951 0.48049 0.49182 0.50407 0.51003 + Eigenvalues --- 0.51290 0.51751 0.53662 0.61710 0.66217 + Eigenvalues --- 0.76842 0.84822 1.64399 + Eigenvalue 1 is 3.30D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 0.41629 0.40984 0.40916 0.40579 0.40270 + D104 D131 R14 D133 D132 + 1 0.39933 -0.02289 -0.02258 -0.02250 -0.02223 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 + RFO step: Lambda=-3.47955725D-04. + DidBck=F Rises=F RFO-DIIS coefs: 2.47542 -1.47542 + Maximum step size ( 0.158) exceeded in Quadratic search. + -- Step size scaled by 0.857 + Iteration 1 RMS(Cart)= 0.07606835 RMS(Int)= 0.00164950 + Iteration 2 RMS(Cart)= 0.00542896 RMS(Int)= 0.00006340 + Iteration 3 RMS(Cart)= 0.00002565 RMS(Int)= 0.00006295 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006295 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62752 -0.00009 0.00020 0.00060 0.00081 2.62833 + R2 2.62667 -0.00006 -0.00064 0.00042 -0.00022 2.62645 + R3 2.04863 -0.00009 0.00026 -0.00037 -0.00012 2.04852 + R4 2.62220 0.00028 -0.00046 0.00050 0.00003 2.62223 + R5 2.04865 0.00001 0.00000 0.00003 0.00003 2.04868 + R6 2.63532 0.00020 0.00080 -0.00052 0.00028 2.63559 + R7 2.04793 -0.00003 -0.00023 0.00033 0.00010 2.04804 + R8 2.62228 0.00032 -0.00015 -0.00068 -0.00083 2.62144 + R9 2.87359 0.00039 -0.00106 0.00239 0.00133 2.87492 + R10 2.61760 -0.00062 0.00089 -0.00200 -0.00111 2.61649 + R11 4.03239 0.00039 -0.00061 -0.00009 -0.00070 4.03169 + R12 2.04743 -0.00094 0.00012 -0.00089 -0.00078 2.04665 + R13 3.99006 -0.00022 0.00169 -0.00331 -0.00161 3.98844 + R14 8.28877 -0.00170 0.11760 0.01751 0.13512 8.42388 + R15 2.40452 -0.00115 0.00032 -0.00008 0.00023 2.40476 + R16 2.32669 0.00023 -0.00010 -0.00019 -0.00029 2.32641 + R17 2.52772 -0.00028 -0.00037 0.00090 0.00053 2.52825 + R18 2.05095 -0.00014 0.00130 -0.00091 0.00039 2.05134 + R19 2.80844 -0.00068 0.00021 -0.00013 0.00008 2.80852 + R20 3.36144 0.00053 -0.00007 -0.00033 -0.00040 3.36104 + R21 2.63979 -0.00036 0.00009 -0.00021 -0.00012 2.63967 + R22 2.63623 0.00028 -0.00067 0.00053 -0.00014 2.63610 + R23 2.62287 0.00017 -0.00013 0.00023 0.00010 2.62298 + R24 2.04943 0.00007 0.00001 -0.00006 -0.00005 2.04937 + R25 2.62721 0.00002 0.00025 -0.00030 -0.00005 2.62716 + R26 2.04861 0.00056 -0.00029 0.00040 0.00011 2.04871 + R27 2.63220 0.00001 0.00007 -0.00010 -0.00003 2.63217 + R28 2.04922 0.00001 -0.00001 -0.00000 -0.00001 2.04921 + R29 2.62688 0.00025 -0.00014 0.00025 0.00010 2.62698 + R30 2.04952 -0.00006 -0.00002 -0.00006 -0.00008 2.04944 + R31 2.04949 -0.00003 -0.00001 -0.00000 -0.00001 2.04947 + R32 2.62796 0.00001 0.00014 -0.00010 0.00004 2.62800 + R33 2.62877 0.00007 -0.00043 0.00043 -0.00000 2.62876 + R34 2.04933 0.00001 -0.00011 0.00017 0.00005 2.04938 + R35 2.63311 0.00082 -0.00038 0.00057 0.00019 2.63330 + R36 3.37533 -0.00023 -0.00012 -0.00068 -0.00080 3.37452 + R37 2.62030 0.00032 -0.00001 0.00025 0.00025 2.62055 + R38 2.04767 0.00079 -0.00025 0.00069 0.00044 2.04811 + R39 2.64205 0.00001 -0.00003 -0.00007 -0.00010 2.64195 + R40 2.05159 0.00000 -0.00001 -0.00003 -0.00004 2.05155 + R41 2.63541 -0.00006 0.00025 -0.00036 -0.00011 2.63530 + R42 2.84256 -0.00018 0.00020 -0.00034 -0.00014 2.84242 + R43 2.05136 -0.00006 0.00004 -0.00005 -0.00001 2.05135 + R44 2.06958 -0.00005 -0.00005 -0.00041 -0.00046 2.06913 + R45 2.06355 0.00005 0.00005 0.00028 0.00033 2.06388 + R46 2.06500 0.00002 -0.00001 0.00015 0.00015 2.06515 + R47 3.33697 0.00052 -0.00140 0.00360 0.00220 3.33916 + R48 2.65322 0.00114 -0.00102 0.00303 0.00201 2.65523 + R49 2.66572 -0.00086 0.00087 -0.00269 -0.00182 2.66390 + R50 2.63379 -0.00078 0.00003 -0.00177 -0.00174 2.63205 + R51 2.05262 -0.00014 0.00020 -0.00020 -0.00000 2.05262 + R52 2.62294 0.00084 -0.00066 0.00242 0.00176 2.62471 + R53 2.05175 0.00010 -0.00020 0.00018 -0.00002 2.05174 + R54 2.63155 0.00045 -0.00117 0.00240 0.00123 2.63278 + R55 2.05450 0.00012 0.00003 0.00004 0.00007 2.05457 + R56 2.64566 -0.00127 0.00129 -0.00317 -0.00189 2.64378 + R57 2.05574 -0.00014 0.00001 -0.00009 -0.00008 2.05565 + R58 2.84866 -0.00091 0.00037 -0.00098 -0.00061 2.84805 + R59 2.07206 -0.00031 0.00029 -0.00034 -0.00005 2.07201 + R60 2.06423 0.00100 -0.00141 0.00192 0.00050 2.06473 + R61 2.06402 0.00040 0.00016 0.00036 0.00052 2.06454 + A1 2.10091 -0.00030 -0.00047 -0.00011 -0.00058 2.10033 + A2 2.10329 0.00003 0.00063 -0.00085 -0.00022 2.10308 + A3 2.07888 0.00027 -0.00018 0.00100 0.00082 2.07970 + A4 2.09391 -0.00002 0.00002 0.00085 0.00087 2.09478 + A5 2.09514 -0.00004 -0.00004 -0.00054 -0.00059 2.09455 + A6 2.09412 0.00005 0.00002 -0.00029 -0.00027 2.09385 + A7 2.11009 0.00017 0.00049 -0.00105 -0.00056 2.10953 + A8 2.11262 -0.00010 -0.00130 0.00091 -0.00038 2.11224 + A9 2.06043 -0.00008 0.00080 0.00015 0.00095 2.06138 + A10 2.05125 -0.00037 -0.00054 -0.00044 -0.00098 2.05027 + A11 2.10755 -0.00003 0.00028 0.00263 0.00290 2.11045 + A12 2.12435 0.00039 0.00026 -0.00216 -0.00190 2.12245 + A13 2.14567 0.00003 -0.00043 0.00261 0.00217 2.14784 + A14 2.03310 0.00196 0.00323 -0.00465 -0.00142 2.03167 + A15 2.10441 -0.00199 -0.00281 0.00205 -0.00077 2.10364 + A16 2.06394 0.00049 0.00070 -0.00154 -0.00085 2.06310 + A17 2.09484 0.00008 -0.00028 0.00294 0.00265 2.09749 + A18 2.12439 -0.00057 -0.00042 -0.00142 -0.00184 2.12255 + A19 1.64771 -0.00151 0.01076 -0.01950 -0.00833 1.63938 + A20 1.82218 -0.00110 0.01182 -0.01613 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0.01170 -0.00012 -0.00015 -0.00057 -0.00072 0.01098 + D65 0.00575 -0.00002 0.00023 -0.00066 -0.00043 0.00532 + D66 -3.13187 -0.00005 -0.00008 -0.00053 -0.00061 -3.13249 + D67 -3.13735 -0.00001 0.00039 -0.00074 -0.00035 -3.13770 + D68 0.00820 -0.00003 0.00008 -0.00062 -0.00053 0.00767 + D69 0.00069 -0.00003 0.00044 -0.00085 -0.00042 0.00027 + D70 3.13831 -0.00001 0.00075 -0.00098 -0.00023 3.13808 + D71 -3.13519 -0.00001 -0.00049 0.00054 0.00005 -3.13515 + D72 0.00243 0.00001 -0.00018 0.00041 0.00023 0.00266 + D73 0.00160 0.00002 0.00081 -0.00194 -0.00113 0.00047 + D74 3.11574 -0.00008 0.00249 -0.00421 -0.00172 3.11402 + D75 3.13342 0.00005 -0.00015 -0.00168 -0.00183 3.13160 + D76 -0.03562 -0.00005 0.00153 -0.00395 -0.00242 -0.03804 + D77 0.01774 0.00000 -0.00115 0.00169 0.00053 0.01828 + D78 -3.13740 -0.00001 -0.00162 0.00090 -0.00072 -3.13812 + D79 -3.11411 -0.00003 -0.00019 0.00142 0.00123 -3.11288 + D80 0.01393 -0.00005 -0.00066 0.00064 -0.00003 0.01391 + D81 -0.02133 -0.00000 0.00042 -0.00006 0.00036 -0.02097 + D82 3.13120 -0.00010 -0.00020 0.00151 0.00132 3.13252 + D83 -3.13501 0.00009 -0.00128 0.00230 0.00102 -3.13399 + D84 0.01753 -0.00001 -0.00189 0.00387 0.00198 0.01951 + D85 2.16878 -0.00027 -0.02810 0.05618 0.02808 2.19687 + D86 -1.00054 -0.00037 -0.02640 0.05387 0.02746 -0.97308 + D87 0.02231 -0.00004 -0.00134 0.00238 0.00104 0.02334 + D88 -3.12930 -0.00003 0.00007 0.00107 0.00114 -3.12816 + D89 -3.13022 0.00007 -0.00073 0.00082 0.00009 -3.13013 + D90 0.00136 0.00007 0.00069 -0.00049 0.00020 0.00156 + D91 -0.00331 0.00005 0.00100 -0.00261 -0.00161 -0.00492 + D92 -3.13136 0.00015 -0.00230 -0.00241 -0.00471 -3.13608 + D93 -3.13486 0.00005 -0.00042 -0.00130 -0.00173 -3.13658 + D94 0.02028 0.00015 -0.00372 -0.00111 -0.00483 0.01545 + D95 -0.01681 -0.00004 0.00025 0.00057 0.00082 -0.01599 + D96 3.13839 -0.00002 0.00073 0.00136 0.00208 3.14047 + D97 3.11117 -0.00014 0.00357 0.00037 0.00394 3.11511 + D98 -0.01681 -0.00012 0.00404 0.00116 0.00520 -0.01161 + D99 1.41331 -0.00006 0.00743 0.01833 0.02576 1.43907 + D100 -2.78040 -0.00013 0.00821 0.01875 0.02696 -2.75344 + D101 -0.66738 -0.00001 0.00724 0.01776 0.02501 -0.64237 + D102 -1.71434 0.00004 0.00403 0.01854 0.02257 -1.69177 + D103 0.37514 -0.00002 0.00482 0.01895 0.02377 0.39890 + D104 2.48816 0.00009 0.00384 0.01797 0.02181 2.50997 + D105 1.21966 0.00044 -0.05497 -0.01239 -0.06737 1.15229 + D106 -1.93377 0.00120 -0.05336 -0.01844 -0.07180 -2.00557 + D107 3.10367 0.00056 0.00081 -0.00261 -0.00178 3.10189 + D108 -0.03628 0.00060 0.00113 -0.00161 -0.00048 -0.03675 + D109 -0.02671 -0.00016 -0.00070 0.00309 0.00238 -0.02433 + D110 3.11652 -0.00012 -0.00039 0.00408 0.00369 3.12021 + D111 -3.09857 -0.00082 0.00052 -0.00026 0.00027 -3.09830 + D112 0.03266 -0.00049 0.00266 -0.00047 0.00221 0.03487 + D113 0.03191 -0.00012 0.00203 -0.00596 -0.00393 0.02798 + D114 -3.12005 0.00021 0.00418 -0.00617 -0.00199 -3.12204 + D115 -0.00209 0.00038 -0.00059 0.00201 0.00143 -0.00066 + D116 3.14011 0.00003 -0.00114 -0.00081 -0.00194 3.13816 + D117 3.13786 0.00034 -0.00090 0.00102 0.00012 3.13798 + D118 -0.00312 -0.00001 -0.00146 -0.00180 -0.00325 -0.00638 + D119 -0.00859 0.00019 -0.00215 0.00389 0.00174 -0.00685 + D120 3.13111 0.00023 -0.00034 0.00406 0.00372 3.13484 + D121 -3.13977 -0.00014 -0.00429 0.00408 -0.00021 -3.13998 + D122 -0.00007 -0.00010 -0.00248 0.00425 0.00178 0.00170 + D123 0.02612 -0.00030 0.00056 -0.00422 -0.00367 0.02245 + D124 -3.10564 -0.00040 -0.00221 -0.00698 -0.00918 -3.11482 + D125 -3.11608 0.00006 0.00111 -0.00139 -0.00028 -3.11636 + D126 0.03535 -0.00005 -0.00166 -0.00415 -0.00580 0.02955 + D127 -0.02089 0.00002 0.00079 0.00133 0.00211 -0.01878 + D128 3.11105 0.00010 0.00353 0.00397 0.00751 3.11855 + D129 3.12259 -0.00003 -0.00103 0.00116 0.00013 3.12272 + D130 -0.02865 0.00005 0.00171 0.00380 0.00552 -0.02313 + D131 1.82572 -0.00005 -0.02465 -0.01199 -0.03665 1.78908 + D132 -2.37792 0.00025 -0.02630 -0.00808 -0.03438 -2.41230 + D133 -0.26688 -0.00003 -0.02439 -0.01162 -0.03601 -0.30290 + D134 -1.30569 -0.00015 -0.02753 -0.01481 -0.04235 -1.34803 + D135 0.77385 0.00015 -0.02919 -0.01089 -0.04008 0.73377 + D136 2.88489 -0.00013 -0.02727 -0.01444 -0.04171 2.84318 + Item Value Threshold Converged? + Maximum Force 0.006040 0.000450 NO + RMS Force 0.000658 0.000300 NO + Maximum Displacement 0.404721 0.001800 NO + RMS Displacement 0.079834 0.001200 NO + Predicted change in Energy=-1.833955D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.084175 -1.371405 2.589943 + 2 6 0 2.175046 -2.172699 2.909940 + 3 6 0 3.046864 -2.588724 1.913772 + 4 6 0 2.850570 -2.208328 0.586390 + 5 6 0 1.770746 -1.382408 0.310379 + 6 6 0 0.875046 -0.961207 1.278569 + 7 1 0 0.394035 -1.048163 3.360879 + 8 1 0 2.342552 -2.475498 3.937343 + 9 1 0 3.894107 -3.224575 2.142768 + 10 1 0 0.035625 -0.321450 1.035548 + 11 53 0 1.530620 -0.782164 -1.722791 + 12 6 0 3.785048 -2.692826 -0.512016 + 13 8 0 3.469437 -2.297231 -1.679602 + 14 8 0 4.738154 -3.410478 -0.208491 + 15 6 0 -0.026205 0.575577 -1.289850 + 16 6 0 -1.327525 0.280251 -1.193407 + 17 6 0 -2.300113 1.355752 -0.867566 + 18 6 0 -3.445677 1.554043 -1.641883 + 19 6 0 -2.068529 2.173010 0.238949 + 20 6 0 -4.337311 2.567331 -1.318096 + 21 1 0 -3.635936 0.919320 -2.500387 + 22 6 0 -2.967015 3.182740 0.564391 + 23 1 0 -1.190818 2.005643 0.852916 + 24 6 0 -4.102183 3.381861 -0.212933 + 25 1 0 -5.219571 2.721194 -1.929531 + 26 1 0 -2.780721 3.809331 1.429754 + 27 1 0 -4.805407 4.167169 0.041983 + 28 6 0 -4.586929 -1.788650 -0.881324 + 29 6 0 -3.344816 -1.429926 -0.369014 + 30 6 0 -3.206325 -1.157829 0.990608 + 31 6 0 -4.314397 -1.222053 1.821924 + 32 6 0 -5.571009 -1.583194 1.326868 + 33 6 0 -5.685633 -1.873326 -0.032333 + 34 1 0 -4.703492 -1.992686 -1.940046 + 35 1 0 -2.238767 -0.886034 1.396333 + 36 1 0 -4.199625 -0.996221 2.877589 + 37 1 0 -6.650346 -2.157288 -0.441069 + 38 16 0 -1.937581 -1.367951 -1.466580 + 39 1 0 0.332554 1.597609 -1.218451 + 40 6 0 -6.766155 -1.642080 2.238240 + 41 1 0 -7.196205 -0.644404 2.374551 + 42 1 0 -7.545465 -2.288382 1.828627 + 43 1 0 -6.488999 -2.017749 3.226336 + 44 16 0 2.427980 3.584101 -1.680307 + 45 6 0 2.477812 2.916741 -0.044927 + 46 6 0 3.447679 1.980799 0.352108 + 47 6 0 1.555435 3.307953 0.946714 + 48 6 0 3.511362 1.492655 1.655035 + 49 1 0 4.171182 1.629252 -0.377814 + 50 6 0 1.626247 2.821178 2.245627 + 51 1 0 0.773965 4.015380 0.686590 + 52 6 0 2.613519 1.909742 2.635311 + 53 1 0 4.280057 0.766843 1.908766 + 54 1 0 0.894621 3.158376 2.976613 + 55 6 0 2.691253 1.416023 4.057145 + 56 1 0 3.140827 2.170148 4.713957 + 57 1 0 1.700595 1.192977 4.460434 + 58 1 0 3.299364 0.511159 4.127797 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1259021 0.0710724 0.0639876 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5036.7809081401 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5036.7255280896 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5036.7163029977 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.06D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 8.53D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999881 0.013266 -0.004393 -0.006537 Ang= 1.77 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 73210800. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.19D-14 for 745. + Iteration 1 A*A^-1 deviation from orthogonality is 5.69D-15 for 2070 711. + Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 745. + Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 4231 3990. + Error on total polarization charges = 0.06430 + SCF Done: E(RwB97XD) = -8986.06255498 A.U. after 18 cycles + NFock= 18 Conv=0.17D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.79 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000404582 0.000427468 0.000229203 + 2 6 -0.000332188 0.000113853 0.000184671 + 3 6 -0.000130104 -0.000224143 -0.000174041 + 4 6 0.000397773 0.000357676 0.000277063 + 5 6 -0.000590202 -0.000647224 -0.000156406 + 6 6 -0.000167215 0.000230686 -0.000239921 + 7 1 0.000049462 -0.000047362 0.000051342 + 8 1 -0.000151514 -0.000081853 0.000016172 + 9 1 0.000054704 0.000097412 -0.000003230 + 10 1 0.000891788 -0.000207622 0.000250683 + 11 53 0.000628802 0.001201948 0.000119970 + 12 6 0.000099575 0.000088427 -0.000568293 + 13 8 0.000107358 -0.001259320 0.001283624 + 14 8 0.000160361 -0.000039080 -0.000202387 + 15 6 -0.000391859 0.001475069 -0.000750459 + 16 6 0.000387106 0.000139713 -0.000257916 + 17 6 -0.000081917 -0.000154559 0.000108399 + 18 6 0.000111606 -0.000206557 0.000167069 + 19 6 0.000100105 0.000072981 0.000037011 + 20 6 0.000039919 0.000133752 0.000022414 + 21 1 -0.000044103 -0.000128590 0.000023573 + 22 6 0.000161399 0.000089985 -0.000084906 + 23 1 0.000446331 -0.000185833 0.000085051 + 24 6 -0.000162162 0.000043704 -0.000055027 + 25 1 -0.000028603 0.000031189 0.000025266 + 26 1 0.000007800 -0.000054158 -0.000000091 + 27 1 0.000028711 0.000002172 -0.000029534 + 28 6 0.000054081 0.000312788 -0.000019272 + 29 6 -0.000056873 -0.000017718 -0.000582720 + 30 6 0.000016502 0.000100385 0.000092766 + 31 6 -0.000141389 0.000172833 0.000147428 + 32 6 -0.000131343 -0.000537222 0.000206248 + 33 6 -0.000053826 0.000092224 -0.000037587 + 34 1 -0.000032763 -0.000071303 0.000011418 + 35 1 0.000512161 -0.000251842 0.000343697 + 36 1 -0.000027389 -0.000165999 0.000065810 + 37 1 0.000012414 -0.000124194 0.000106828 + 38 16 -0.000692010 -0.000254673 -0.000368560 + 39 1 -0.000084863 0.000193634 -0.000257723 + 40 6 0.000034296 -0.000114437 -0.000021849 + 41 1 0.000017887 0.000112252 -0.000050085 + 42 1 0.000002963 0.000179299 -0.000088801 + 43 1 0.000028353 0.000146359 -0.000011359 + 44 16 -0.001333141 -0.000433507 0.000067608 + 45 6 0.000341939 0.001126023 0.000814441 + 46 6 0.000154204 -0.001288098 0.000126674 + 47 6 0.000258921 -0.000556530 -0.001058841 + 48 6 0.000548009 -0.000290049 -0.000241604 + 49 1 -0.000041906 0.000170432 0.000104853 + 50 6 -0.000024651 -0.001024764 0.000540829 + 51 1 -0.000046104 0.000111424 0.000030469 + 52 6 -0.002006215 0.002242530 0.000752149 + 53 1 0.000066034 -0.000077021 0.000052086 + 54 1 0.000017478 -0.000093653 -0.000120780 + 55 6 0.001431018 -0.000370347 -0.000795230 + 56 1 0.000059922 -0.000286398 -0.000334456 + 57 1 -0.000961237 -0.000078690 -0.000063708 + 58 1 0.000080013 -0.000193471 0.000229971 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002242530 RMS 0.000461670 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006559911 RMS 0.000689654 + Search for a local minimum. + Step number 50 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 43 46 47 48 49 + 50 + DE= -1.70D-04 DEPred=-1.83D-04 R= 9.26D-01 + TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 2.6637D-01 7.7575D-01 + Trust test= 9.26D-01 RLast= 2.59D-01 DXMaxT set to 2.66D-01 + ITU= 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 + ITU= 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 + ITU= 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00003 0.00063 0.00187 0.00366 0.00457 + Eigenvalues --- 0.00850 0.00982 0.01232 0.01375 0.01557 + Eigenvalues --- 0.01616 0.01656 0.01746 0.01747 0.01773 + Eigenvalues --- 0.01778 0.01802 0.01828 0.01842 0.01910 + Eigenvalues --- 0.01983 0.02082 0.02100 0.02104 0.02237 + Eigenvalues --- 0.02280 0.02356 0.02375 0.02395 0.02429 + Eigenvalues --- 0.02508 0.02552 0.02568 0.02584 0.02601 + Eigenvalues --- 0.02637 0.02657 0.02733 0.02751 0.02784 + Eigenvalues --- 0.02868 0.02902 0.02922 0.02930 0.03182 + Eigenvalues --- 0.03301 0.04365 0.05003 0.05548 0.05603 + Eigenvalues --- 0.05753 0.05779 0.06274 0.07540 0.09319 + Eigenvalues --- 0.09866 0.10308 0.10741 0.11132 0.11200 + Eigenvalues --- 0.11273 0.11353 0.11370 0.11515 0.11582 + Eigenvalues --- 0.11774 0.11790 0.11984 0.12025 0.12117 + Eigenvalues --- 0.12189 0.12211 0.12242 0.12556 0.12595 + Eigenvalues --- 0.12712 0.13019 0.13931 0.14268 0.14354 + Eigenvalues --- 0.14505 0.14667 0.15063 0.15355 0.16953 + Eigenvalues --- 0.17151 0.17380 0.18033 0.18280 0.18408 + Eigenvalues --- 0.18653 0.19029 0.19205 0.19249 0.19360 + Eigenvalues --- 0.19372 0.19523 0.19583 0.19775 0.19884 + Eigenvalues --- 0.20162 0.21092 0.22470 0.23536 0.24015 + Eigenvalues --- 0.25145 0.26603 0.26950 0.27922 0.28763 + Eigenvalues --- 0.29080 0.31011 0.31982 0.32408 0.33377 + Eigenvalues --- 0.33615 0.33720 0.34076 0.34167 0.34481 + Eigenvalues --- 0.34648 0.34741 0.35380 0.35696 0.35751 + Eigenvalues --- 0.35815 0.35969 0.35990 0.36021 0.36064 + Eigenvalues --- 0.36075 0.36128 0.36163 0.36210 0.36242 + Eigenvalues --- 0.36305 0.36338 0.36705 0.36873 0.37241 + Eigenvalues --- 0.37995 0.38975 0.40095 0.41591 0.41859 + Eigenvalues --- 0.42153 0.42276 0.42335 0.42954 0.44079 + Eigenvalues --- 0.46470 0.47001 0.47248 0.47750 0.47798 + Eigenvalues --- 0.47947 0.48052 0.48288 0.50603 0.51022 + Eigenvalues --- 0.51576 0.51778 0.53142 0.59946 0.66178 + Eigenvalues --- 0.77613 0.90708 1.35376 + Eigenvalue 1 is 3.35D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 0.41595 0.40994 0.40861 0.40541 0.40260 + D104 R14 D131 D132 D133 + 1 0.39940 -0.04365 -0.01923 -0.01905 -0.01896 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 + RFO step: Lambda=-6.66949831D-04. + DidBck=F Rises=F RFO-DIIS coefs: 1.11712 0.99336 -1.11049 + Iteration 1 RMS(Cart)= 0.06074507 RMS(Int)= 0.00070508 + Iteration 2 RMS(Cart)= 0.00223876 RMS(Int)= 0.00008105 + Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00008104 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008104 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62833 -0.00057 0.00027 0.00023 0.00050 2.62883 + R2 2.62645 -0.00002 -0.00059 0.00107 0.00048 2.62693 + R3 2.04852 -0.00001 0.00021 -0.00034 -0.00012 2.04840 + R4 2.62223 0.00004 -0.00040 0.00062 0.00021 2.62244 + R5 2.04868 0.00000 0.00000 0.00002 0.00002 2.04870 + R6 2.63559 0.00020 0.00074 -0.00045 0.00028 2.63587 + R7 2.04804 -0.00005 -0.00019 0.00020 0.00001 2.04805 + R8 2.62144 0.00161 -0.00023 0.00011 -0.00011 2.62133 + R9 2.87492 0.00046 -0.00077 0.00236 0.00159 2.87651 + R10 2.61649 0.00031 0.00065 -0.00127 -0.00062 2.61587 + R11 4.03169 0.00127 -0.00061 0.00349 0.00288 4.03457 + R12 2.04665 -0.00070 0.00001 -0.00231 -0.00230 2.04435 + R13 3.98844 0.00065 0.00130 -0.00323 -0.00193 3.98651 + R14 8.42388 -0.00165 0.11914 -0.01666 0.10248 8.52636 + R15 2.40476 -0.00158 0.00031 -0.00225 -0.00194 2.40281 + R16 2.32641 0.00007 -0.00012 0.00020 0.00008 2.32649 + R17 2.52825 -0.00063 -0.00026 0.00074 0.00048 2.52873 + R18 2.05134 0.00012 0.00119 0.00056 0.00175 2.05309 + R19 2.80852 -0.00044 0.00019 -0.00040 -0.00021 2.80831 + R20 3.36104 0.00064 -0.00011 0.00268 0.00256 3.36360 + R21 2.63967 -0.00026 0.00007 -0.00060 -0.00054 2.63914 + R22 2.63610 0.00021 -0.00060 0.00080 0.00020 2.63629 + R23 2.62298 0.00018 -0.00010 0.00048 0.00038 2.62335 + R24 2.04937 0.00008 0.00000 -0.00006 -0.00006 2.04932 + R25 2.62716 0.00001 0.00022 -0.00025 -0.00004 2.62712 + R26 2.04871 0.00046 -0.00024 0.00054 0.00029 2.04901 + R27 2.63217 0.00004 0.00005 -0.00030 -0.00024 2.63193 + R28 2.04921 0.00002 -0.00001 -0.00000 -0.00001 2.04920 + R29 2.62698 0.00018 -0.00011 0.00050 0.00038 2.62737 + R30 2.04944 -0.00002 -0.00002 -0.00014 -0.00016 2.04928 + R31 2.04947 -0.00001 -0.00001 0.00001 -0.00000 2.04947 + R32 2.62800 0.00002 0.00013 0.00032 0.00045 2.62845 + R33 2.62876 0.00005 -0.00038 0.00010 -0.00028 2.62848 + R34 2.04938 0.00002 -0.00009 0.00010 0.00000 2.04938 + R35 2.63330 0.00064 -0.00031 0.00079 0.00048 2.63377 + R36 3.37452 -0.00011 -0.00020 -0.00102 -0.00122 3.37330 + R37 2.62055 0.00025 0.00002 0.00068 0.00070 2.62125 + R38 2.04811 0.00059 -0.00017 0.00145 0.00128 2.04939 + R39 2.64195 0.00003 -0.00004 -0.00027 -0.00030 2.64165 + R40 2.05155 0.00001 -0.00002 0.00005 0.00003 2.05158 + R41 2.63530 -0.00002 0.00021 -0.00007 0.00014 2.63544 + R42 2.84242 -0.00008 0.00016 -0.00064 -0.00048 2.84194 + R43 2.05135 -0.00004 0.00004 -0.00014 -0.00010 2.05125 + R44 2.06913 0.00011 -0.00010 -0.00038 -0.00047 2.06865 + R45 2.06388 -0.00004 0.00008 0.00020 0.00028 2.06416 + R46 2.06515 -0.00005 0.00001 0.00024 0.00025 2.06540 + R47 3.33916 0.00021 -0.00097 0.00428 0.00331 3.34247 + R48 2.65523 0.00070 -0.00066 0.00273 0.00207 2.65730 + R49 2.66390 -0.00071 0.00055 -0.00316 -0.00261 2.66128 + R50 2.63205 -0.00047 -0.00018 -0.00104 -0.00122 2.63083 + R51 2.05262 -0.00020 0.00017 -0.00062 -0.00045 2.05217 + R52 2.62471 0.00048 -0.00037 0.00205 0.00168 2.62639 + R53 2.05174 0.00011 -0.00018 0.00018 0.00001 2.05174 + R54 2.63278 0.00045 -0.00088 0.00175 0.00087 2.63365 + R55 2.05457 0.00011 0.00004 0.00001 0.00005 2.05462 + R56 2.64378 -0.00091 0.00091 -0.00360 -0.00269 2.64109 + R57 2.05565 -0.00014 -0.00000 -0.00015 -0.00016 2.05550 + R58 2.84805 -0.00066 0.00025 -0.00242 -0.00217 2.84588 + R59 2.07201 -0.00026 0.00025 -0.00066 -0.00041 2.07160 + R60 2.06473 0.00077 -0.00118 0.00217 0.00099 2.06572 + R61 2.06454 0.00023 0.00020 0.00170 0.00191 2.06644 + A1 2.10033 -0.00011 -0.00048 -0.00060 -0.00109 2.09924 + A2 2.10308 -0.00003 0.00053 -0.00085 -0.00033 2.10275 + A3 2.07970 0.00015 -0.00007 0.00154 0.00147 2.08117 + A4 2.09478 -0.00008 0.00012 0.00011 0.00023 2.09500 + A5 2.09455 0.00002 -0.00011 0.00009 -0.00002 2.09453 + A6 2.09385 0.00006 -0.00002 -0.00019 -0.00020 2.09364 + A7 2.10953 0.00060 0.00037 0.00044 0.00080 2.11033 + A8 2.11224 -0.00031 -0.00119 -0.00066 -0.00184 2.11040 + A9 2.06138 -0.00029 0.00081 0.00025 0.00107 2.06245 + A10 2.05027 -0.00032 -0.00059 -0.00060 -0.00119 2.04908 + A11 2.11045 -0.00200 0.00058 0.00055 0.00114 2.11159 + A12 2.12245 0.00232 0.00000 0.00007 0.00007 2.12252 + A13 2.14784 -0.00096 -0.00012 0.00104 0.00090 2.14875 + A14 2.03167 0.00326 0.00267 0.00140 0.00406 2.03573 + A15 2.10364 -0.00230 -0.00256 -0.00238 -0.00496 2.09869 + A16 2.06310 0.00088 0.00052 0.00011 0.00061 2.06371 + A17 2.09749 -0.00056 0.00007 0.00255 0.00260 2.10009 + A18 2.12255 -0.00033 -0.00058 -0.00275 -0.00335 2.11920 + A19 1.63938 -0.00012 0.00848 0.00021 0.00954 1.64891 + A20 1.81711 -0.00162 0.00979 0.00107 0.01020 1.82731 + A21 1.06607 -0.00252 -0.05473 0.00124 -0.05331 1.01276 + A22 1.99446 0.00068 -0.00002 -0.00178 -0.00180 1.99267 + A23 2.07509 -0.00009 0.00002 -0.00157 -0.00155 2.07354 + A24 2.21361 -0.00060 -0.00000 0.00334 0.00333 2.21695 + A25 2.20216 0.00058 0.00075 -0.00402 -0.00331 2.19885 + A26 1.95561 -0.00011 -0.00389 0.00266 -0.00128 1.95432 + A27 2.12298 -0.00042 0.00243 0.00235 0.00472 2.12770 + A28 2.08586 -0.00153 0.00129 -0.00427 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0.00004 -0.00027 0.00046 0.00018 2.07533 + A83 2.08186 -0.00008 0.00113 -0.00101 0.00012 2.08197 + A84 2.12212 -0.00006 -0.00026 -0.00050 -0.00077 2.12134 + A85 2.07671 0.00005 0.00008 0.00079 0.00087 2.07757 + A86 2.08436 0.00000 0.00018 -0.00031 -0.00014 2.08422 + A87 2.12326 -0.00016 0.00009 -0.00060 -0.00051 2.12275 + A88 2.07773 0.00006 0.00031 -0.00070 -0.00040 2.07734 + A89 2.08219 0.00010 -0.00040 0.00130 0.00089 2.08309 + A90 2.04185 0.00029 0.00029 0.00123 0.00151 2.04336 + A91 2.13233 -0.00166 0.00108 -0.00530 -0.00424 2.12809 + A92 2.10900 0.00137 -0.00134 0.00409 0.00273 2.11173 + A93 1.94010 -0.00013 0.00022 0.00194 0.00216 1.94226 + A94 1.94801 -0.00061 0.00069 -0.00319 -0.00250 1.94551 + A95 1.94018 0.00035 -0.00007 -0.00090 -0.00097 1.93921 + A96 1.86613 0.00055 -0.00142 0.00477 0.00335 1.86948 + A97 1.87831 -0.00013 -0.00032 -0.00052 -0.00084 1.87747 + A98 1.88781 -0.00001 0.00083 -0.00190 -0.00107 1.88674 + D1 -0.02218 0.00022 -0.00359 0.01244 0.00885 -0.01333 + D2 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-0.00002 -0.00021 -0.00160 -0.00181 -0.01524 + D55 -0.00663 -0.00004 0.00049 -0.00563 -0.00514 -0.01177 + D56 3.11837 0.00011 0.00080 -0.00121 -0.00040 3.11797 + D57 -0.01159 0.00003 -0.00031 0.00040 0.00009 -0.01150 + D58 3.13143 0.00002 -0.00047 0.00072 0.00025 3.13168 + D59 3.13610 0.00001 -0.00024 0.00191 0.00167 3.13776 + D60 -0.00407 -0.00000 -0.00040 0.00223 0.00183 -0.00224 + D61 0.00043 0.00006 -0.00065 0.00426 0.00360 0.00403 + D62 3.13588 0.00005 0.00011 0.00251 0.00262 3.13850 + D63 -3.12447 -0.00009 -0.00098 -0.00019 -0.00116 -3.12564 + D64 0.01098 -0.00010 -0.00022 -0.00193 -0.00214 0.00883 + D65 0.00532 -0.00001 0.00015 -0.00180 -0.00165 0.00367 + D66 -3.13249 -0.00004 -0.00015 -0.00179 -0.00194 -3.13442 + D67 -3.13770 -0.00000 0.00030 -0.00212 -0.00182 -3.13952 + D68 0.00767 -0.00003 0.00001 -0.00211 -0.00210 0.00557 + D69 0.00027 -0.00003 0.00034 -0.00053 -0.00019 0.00008 + D70 3.13808 -0.00001 0.00063 -0.00054 0.00009 3.13817 + D71 -3.13515 -0.00002 -0.00043 0.00123 0.00080 -3.13435 + D72 0.00266 0.00000 -0.00013 0.00122 0.00108 0.00374 + D73 0.00047 0.00009 0.00058 0.00210 0.00268 0.00315 + D74 3.11402 -0.00010 0.00199 0.00128 0.00326 3.11728 + D75 3.13160 0.00012 -0.00035 0.00259 0.00224 3.13384 + D76 -0.03804 -0.00007 0.00106 0.00176 0.00283 -0.03521 + D77 0.01828 -0.00002 -0.00095 0.00012 -0.00083 0.01745 + D78 -3.13812 -0.00001 -0.00151 -0.00033 -0.00184 -3.13996 + D79 -3.11288 -0.00005 -0.00002 -0.00037 -0.00039 -3.11327 + D80 0.01391 -0.00004 -0.00059 -0.00082 -0.00141 0.01250 + D81 -0.02097 -0.00006 0.00041 -0.00252 -0.00211 -0.02308 + D82 3.13252 -0.00021 -0.00002 -0.00334 -0.00336 3.12917 + D83 -3.13399 0.00012 -0.00100 -0.00173 -0.00273 -3.13672 + D84 0.01951 -0.00003 -0.00143 -0.00255 -0.00398 0.01553 + D85 2.19687 -0.00065 -0.02140 0.02158 0.00018 2.19705 + D86 -0.97308 -0.00083 -0.01998 0.02077 0.00080 -0.97228 + D87 0.02334 -0.00004 -0.00106 0.00073 -0.00033 0.02302 + D88 -3.12816 -0.00005 0.00020 -0.00018 0.00002 -3.12814 + D89 -3.13013 0.00012 -0.00063 0.00156 0.00093 -3.12920 + D90 0.00156 0.00010 0.00062 0.00065 0.00127 0.00283 + D91 -0.00492 0.00010 0.00069 0.00144 0.00213 -0.00280 + D92 -3.13608 0.00024 -0.00257 0.00501 0.00243 -3.13364 + D93 -3.13658 0.00012 -0.00057 0.00235 0.00178 -3.13481 + D94 0.01545 0.00026 -0.00383 0.00592 0.00208 0.01753 + D95 -0.01599 -0.00008 0.00032 -0.00188 -0.00156 -0.01754 + D96 3.14047 -0.00009 0.00088 -0.00143 -0.00055 3.13993 + D97 3.11511 -0.00022 0.00360 -0.00546 -0.00186 3.11325 + D98 -0.01161 -0.00023 0.00416 -0.00501 -0.00085 -0.01247 + D99 1.43907 -0.00006 0.00955 0.00165 0.01120 1.45027 + D100 -2.75344 -0.00020 0.01037 0.00116 0.01153 -2.74191 + D101 -0.64237 0.00001 0.00929 0.00188 0.01117 -0.63120 + D102 -1.69177 0.00009 0.00619 0.00532 0.01151 -1.68026 + D103 0.39890 -0.00006 0.00701 0.00482 0.01184 0.41074 + D104 2.50997 0.00015 0.00593 0.00555 0.01148 2.52145 + D105 1.15229 0.00027 -0.05619 -0.00171 -0.05789 1.09440 + D106 -2.00557 0.00135 -0.05529 0.00451 -0.05078 -2.05636 + D107 3.10189 0.00093 0.00051 0.00769 0.00817 3.11006 + D108 -0.03675 0.00082 0.00094 0.00989 0.01080 -0.02595 + D109 -0.02433 -0.00009 -0.00034 0.00177 0.00143 -0.02290 + D110 3.12021 -0.00020 0.00009 0.00396 0.00406 3.12427 + D111 -3.09830 -0.00114 0.00049 -0.01338 -0.01292 -3.11122 + D112 0.03487 -0.00074 0.00260 -0.00912 -0.00654 0.02833 + D113 0.02798 -0.00013 0.00133 -0.00759 -0.00626 0.02172 + D114 -3.12204 0.00028 0.00344 -0.00333 0.00011 -3.12193 + D115 -0.00066 0.00029 -0.00035 0.00711 0.00675 0.00609 + D116 3.13816 0.00001 -0.00123 0.00049 -0.00074 3.13742 + D117 3.13798 0.00040 -0.00078 0.00491 0.00412 -3.14108 + D118 -0.00638 0.00012 -0.00166 -0.00171 -0.00338 -0.00975 + D119 -0.00685 0.00017 -0.00168 0.00483 0.00315 -0.00370 + D120 3.13484 0.00021 0.00014 0.00828 0.00843 -3.13992 + D121 -3.13998 -0.00024 -0.00379 0.00055 -0.00325 3.13995 + D122 0.00170 -0.00019 -0.00197 0.00400 0.00203 0.00373 + D123 0.02245 -0.00025 0.00006 -0.00983 -0.00977 0.01268 + D124 -3.11482 -0.00024 -0.00302 -0.01537 -0.01838 -3.13320 + D125 -3.11636 0.00004 0.00094 -0.00318 -0.00225 -3.11861 + D126 0.02955 0.00004 -0.00213 -0.00872 -0.01085 0.01870 + D127 -0.01878 0.00002 0.00094 0.00399 0.00493 -0.01385 + D128 3.11855 0.00001 0.00398 0.00943 0.01343 3.13198 + D129 3.12272 -0.00002 -0.00089 0.00053 -0.00037 3.12235 + D130 -0.02313 -0.00003 0.00215 0.00597 0.00813 -0.01500 + D131 1.78908 -0.00004 -0.02595 0.01434 -0.01162 1.77746 + D132 -2.41230 0.00016 -0.02714 0.01954 -0.00760 -2.41990 + D133 -0.30290 -0.00003 -0.02564 0.01430 -0.01135 -0.31424 + D134 -1.34803 -0.00004 -0.02915 0.00859 -0.02055 -1.36859 + D135 0.73377 0.00017 -0.03034 0.01380 -0.01653 0.71723 + D136 2.84318 -0.00002 -0.02884 0.00855 -0.02029 2.82289 + Item Value Threshold Converged? + Maximum Force 0.006560 0.000450 NO + RMS Force 0.000690 0.000300 NO + Maximum Displacement 0.275244 0.001800 NO + RMS Displacement 0.062506 0.001200 NO + Predicted change in Energy=-2.819633D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.135752 -1.415631 2.579923 + 2 6 0 2.238083 -2.207250 2.885543 + 3 6 0 3.120556 -2.585819 1.883676 + 4 6 0 2.922227 -2.181347 0.563580 + 5 6 0 1.824977 -1.374291 0.301119 + 6 6 0 0.920861 -0.986949 1.275140 + 7 1 0 0.439444 -1.119423 3.356063 + 8 1 0 2.407191 -2.530414 3.906472 + 9 1 0 3.980469 -3.207347 2.104658 + 10 1 0 0.077162 -0.351632 1.040866 + 11 53 0 1.564263 -0.741062 -1.721078 + 12 6 0 3.875720 -2.615471 -0.540698 + 13 8 0 3.532751 -2.234468 -1.704296 + 14 8 0 4.864986 -3.284318 -0.241257 + 15 6 0 -0.008870 0.591724 -1.274725 + 16 6 0 -1.306448 0.276069 -1.189374 + 17 6 0 -2.290421 1.330742 -0.831683 + 18 6 0 -3.444076 1.529528 -1.593244 + 19 6 0 -2.061185 2.128033 0.289918 + 20 6 0 -4.344922 2.526536 -1.244527 + 21 1 0 -3.632206 0.908537 -2.462158 + 22 6 0 -2.967514 3.122701 0.639055 + 23 1 0 -1.176793 1.959539 0.894186 + 24 6 0 -4.110277 3.323807 -0.126908 + 25 1 0 -5.233869 2.680992 -1.846039 + 26 1 0 -2.781693 3.735226 1.514426 + 27 1 0 -4.819368 4.097470 0.146674 + 28 6 0 -4.548283 -1.823129 -0.930197 + 29 6 0 -3.305379 -1.472657 -0.413471 + 30 6 0 -3.160820 -1.240349 0.953141 + 31 6 0 -4.265166 -1.333387 1.787307 + 32 6 0 -5.522627 -1.683931 1.287271 + 33 6 0 -5.642569 -1.936279 -0.079067 + 34 1 0 -4.668629 -1.998131 -1.993683 + 35 1 0 -2.191663 -0.978080 1.363107 + 36 1 0 -4.146773 -1.138624 2.848760 + 37 1 0 -6.608394 -2.211750 -0.490833 + 38 16 0 -1.904191 -1.368667 -1.514541 + 39 1 0 0.339945 1.616683 -1.184407 + 40 6 0 -6.713607 -1.771158 2.201406 + 41 1 0 -7.152213 -0.780467 2.357893 + 42 1 0 -7.488366 -2.417260 1.782551 + 43 1 0 -6.429432 -2.162813 3.181416 + 44 16 0 2.177945 3.727573 -1.609478 + 45 6 0 2.295902 3.002081 -0.000673 + 46 6 0 3.293548 2.063714 0.317951 + 47 6 0 1.406689 3.335320 1.039293 + 48 6 0 3.411292 1.518910 1.593680 + 49 1 0 3.995810 1.758958 -0.452283 + 50 6 0 1.528177 2.787194 2.310675 + 51 1 0 0.606548 4.041515 0.839581 + 52 6 0 2.538282 1.872455 2.620894 + 53 1 0 4.197988 0.793824 1.787303 + 54 1 0 0.815140 3.075309 3.079900 + 55 6 0 2.664186 1.296638 4.006728 + 56 1 0 3.138791 2.008712 4.691889 + 57 1 0 1.686158 1.048615 4.427304 + 58 1 0 3.272304 0.387823 4.001820 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1260193 0.0719057 0.0643750 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5048.1109288100 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5048.0546538317 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5048.0454845277 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.03D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 8.40D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999894 -0.010075 -0.000342 -0.010538 Ang= -1.67 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 73062675. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 714. + Iteration 1 A*A^-1 deviation from orthogonality is 6.37D-15 for 1994 714. + Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 714. + Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3304 2812. + Error on total polarization charges = 0.06411 + SCF Done: E(RwB97XD) = -8986.06266141 A.U. after 16 cycles + NFock= 16 Conv=0.46D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.75 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000382971 -0.000353866 -0.000225412 + 2 6 -0.000701572 0.000138204 -0.000137077 + 3 6 0.000127839 0.000047600 0.000058053 + 4 6 0.000460460 0.000483936 -0.000062925 + 5 6 -0.001206708 -0.000300091 -0.000216867 + 6 6 0.000623865 -0.000185811 0.000308899 + 7 1 0.000143418 0.000067101 -0.000038241 + 8 1 -0.000035801 0.000009533 0.000003715 + 9 1 0.000013447 0.000006762 -0.000186943 + 10 1 0.000020888 0.000390499 0.000309465 + 11 53 0.000734711 0.000185311 -0.000633476 + 12 6 -0.000786174 0.000413097 0.000249618 + 13 8 0.000585354 -0.001182772 0.000619065 + 14 8 0.000271129 -0.000437249 -0.000432360 + 15 6 -0.000327606 0.000737560 -0.000206042 + 16 6 0.000260344 0.000335813 0.000116045 + 17 6 -0.000181997 -0.000108127 -0.000298705 + 18 6 0.000045311 0.000315581 0.000012388 + 19 6 0.000292428 0.000057709 -0.000210544 + 20 6 -0.000025327 -0.000115860 -0.000039213 + 21 1 -0.000119228 0.000006316 -0.000011007 + 22 6 -0.000028450 -0.000071825 -0.000016359 + 23 1 0.000237686 -0.000123618 0.000005605 + 24 6 0.000015191 0.000035888 0.000047345 + 25 1 -0.000009345 0.000038767 -0.000016801 + 26 1 0.000043576 0.000008111 0.000043741 + 27 1 -0.000001057 -0.000008256 -0.000010219 + 28 6 0.000260917 0.000320065 0.000035361 + 29 6 -0.000209216 -0.000243793 -0.000084821 + 30 6 -0.000091441 0.000060409 0.000210762 + 31 6 0.000096609 0.000086675 -0.000056230 + 32 6 -0.000117937 -0.000552594 0.000190087 + 33 6 0.000002382 0.000162338 0.000036390 + 34 1 -0.000023578 -0.000020707 -0.000002929 + 35 1 0.000167413 -0.000092079 0.000146019 + 36 1 0.000008644 -0.000160385 0.000035791 + 37 1 -0.000022534 -0.000166109 0.000057267 + 38 16 0.000352765 -0.000009533 -0.000221492 + 39 1 -0.000729949 -0.000040409 0.000059003 + 40 6 -0.000108596 -0.000374238 0.000188741 + 41 1 -0.000028193 0.000270914 -0.000059024 + 42 1 0.000060270 0.000243696 -0.000091325 + 43 1 0.000017078 0.000184712 -0.000100846 + 44 16 -0.001494955 -0.000136376 0.000926436 + 45 6 0.001254868 -0.000078997 0.000079224 + 46 6 0.000642412 -0.000243931 0.000475447 + 47 6 0.000184069 -0.000210572 -0.000993709 + 48 6 0.000260792 -0.000022850 -0.000519019 + 49 1 -0.000031593 0.000146684 0.000032940 + 50 6 -0.000319266 -0.000598156 -0.000017024 + 51 1 0.000001620 0.000112409 0.000090432 + 52 6 -0.001446722 0.001250903 0.000565380 + 53 1 -0.000051381 -0.000067115 0.000016638 + 54 1 0.000082893 -0.000065572 -0.000054327 + 55 6 0.001621350 -0.000773372 0.000003446 + 56 1 0.000018311 0.000038661 -0.000212427 + 57 1 -0.000384907 -0.000070163 0.000013255 + 58 1 -0.000041536 0.000659173 0.000218804 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001621350 RMS 0.000391678 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.008505585 RMS 0.000705464 + Search for a local minimum. + Step number 51 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 47 48 49 50 + 51 + DE= -1.06D-04 DEPred=-2.82D-04 R= 3.77D-01 + Trust test= 3.77D-01 RLast= 1.96D-01 DXMaxT set to 2.66D-01 + ITU= 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 + ITU= 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 + ITU= 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00003 0.00061 0.00120 0.00390 0.00522 + Eigenvalues --- 0.00852 0.00989 0.01233 0.01312 0.01552 + Eigenvalues --- 0.01621 0.01653 0.01745 0.01761 0.01775 + Eigenvalues --- 0.01783 0.01802 0.01837 0.01848 0.01906 + Eigenvalues --- 0.02053 0.02088 0.02098 0.02114 0.02237 + Eigenvalues --- 0.02265 0.02352 0.02386 0.02393 0.02429 + Eigenvalues --- 0.02515 0.02539 0.02571 0.02581 0.02599 + Eigenvalues --- 0.02630 0.02704 0.02730 0.02768 0.02832 + Eigenvalues --- 0.02870 0.02908 0.02929 0.02975 0.03210 + Eigenvalues --- 0.03803 0.04444 0.05240 0.05570 0.05612 + Eigenvalues --- 0.05758 0.05804 0.06806 0.07612 0.09442 + Eigenvalues --- 0.09891 0.10307 0.10741 0.11175 0.11246 + Eigenvalues --- 0.11299 0.11353 0.11374 0.11476 0.11549 + Eigenvalues --- 0.11774 0.11787 0.12000 0.12078 0.12116 + Eigenvalues --- 0.12192 0.12211 0.12437 0.12557 0.12597 + Eigenvalues --- 0.12713 0.12964 0.13957 0.14313 0.14369 + Eigenvalues --- 0.14510 0.14648 0.14971 0.15532 0.16948 + Eigenvalues --- 0.17149 0.17422 0.18046 0.18247 0.18550 + Eigenvalues --- 0.18902 0.19062 0.19200 0.19351 0.19359 + Eigenvalues --- 0.19407 0.19523 0.19590 0.19782 0.20236 + Eigenvalues --- 0.20668 0.21333 0.23192 0.23924 0.24194 + Eigenvalues --- 0.25545 0.26643 0.27163 0.27977 0.28779 + Eigenvalues --- 0.29096 0.31168 0.32002 0.32426 0.33378 + Eigenvalues --- 0.33522 0.33676 0.34028 0.34171 0.34514 + Eigenvalues --- 0.34647 0.34849 0.35468 0.35707 0.35754 + Eigenvalues --- 0.35817 0.35959 0.36016 0.36023 0.36067 + Eigenvalues --- 0.36098 0.36151 0.36171 0.36200 0.36290 + Eigenvalues --- 0.36314 0.36446 0.36762 0.36836 0.37222 + Eigenvalues --- 0.38719 0.39475 0.40101 0.41682 0.42117 + Eigenvalues --- 0.42196 0.42278 0.42480 0.42934 0.44853 + Eigenvalues --- 0.46625 0.47039 0.47255 0.47756 0.47821 + Eigenvalues --- 0.48028 0.48202 0.48857 0.50850 0.50992 + Eigenvalues --- 0.51617 0.51847 0.53259 0.59850 0.66917 + Eigenvalues --- 0.77882 0.92741 1.56291 + Eigenvalue 1 is 3.30D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 -0.41610 -0.40973 -0.40899 -0.40559 -0.40261 + D104 D131 D133 D132 R14 + 1 -0.39921 0.02437 0.02400 0.02349 0.02344 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 + RFO step: Lambda=-3.30698561D-04. + DidBck=T Rises=F RFO-DIIS coefs: 0.64996 0.80428 -0.33762 -0.11662 + Iteration 1 RMS(Cart)= 0.04205049 RMS(Int)= 0.00033641 + Iteration 2 RMS(Cart)= 0.00097584 RMS(Int)= 0.00005398 + Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00005398 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62883 -0.00075 0.00021 -0.00008 0.00013 2.62896 + R2 2.62693 -0.00062 -0.00033 -0.00011 -0.00043 2.62649 + R3 2.04840 -0.00004 0.00001 -0.00011 -0.00010 2.04830 + R4 2.62244 -0.00010 -0.00010 -0.00025 -0.00036 2.62208 + R5 2.04870 -0.00000 0.00000 -0.00002 -0.00001 2.04869 + R6 2.63587 -0.00001 0.00010 0.00027 0.00037 2.63624 + R7 2.04805 -0.00004 0.00002 -0.00002 0.00000 2.04805 + R8 2.62133 0.00116 -0.00035 0.00065 0.00030 2.62163 + R9 2.87651 0.00041 -0.00005 0.00053 0.00048 2.87699 + R10 2.61587 0.00043 -0.00020 0.00012 -0.00008 2.61579 + R11 4.03457 0.00032 -0.00138 0.00135 -0.00003 4.03454 + R12 2.04435 0.00024 0.00046 -0.00056 -0.00010 2.04425 + R13 3.98651 0.00065 0.00010 -0.00056 -0.00046 3.98605 + R14 8.52636 0.00003 0.03635 -0.01030 0.02605 8.55242 + R15 2.40281 -0.00107 0.00081 -0.00039 0.00042 2.40324 + R16 2.32649 0.00040 -0.00017 0.00006 -0.00011 2.32638 + R17 2.52873 -0.00087 0.00004 0.00006 0.00010 2.52882 + R18 2.05309 -0.00052 -0.00032 0.00005 -0.00026 2.05282 + R19 2.80831 -0.00016 0.00013 -0.00060 -0.00047 2.80784 + R20 3.36360 0.00001 -0.00109 0.00066 -0.00042 3.36318 + R21 2.63914 0.00015 0.00014 -0.00007 0.00007 2.63921 + R22 2.63629 0.00002 -0.00019 0.00049 0.00030 2.63659 + R23 2.62335 -0.00005 -0.00010 -0.00001 -0.00010 2.62325 + R24 2.04932 0.00007 -0.00000 0.00002 0.00002 2.04933 + R25 2.62712 -0.00006 0.00001 -0.00015 -0.00014 2.62698 + R26 2.04901 0.00024 -0.00008 0.00022 0.00014 2.04915 + R27 2.63193 0.00009 0.00008 -0.00009 -0.00001 2.63192 + R28 2.04920 0.00003 -0.00000 0.00002 0.00001 2.04921 + R29 2.62737 0.00005 -0.00010 0.00011 0.00001 2.62737 + R30 2.04928 0.00005 0.00002 -0.00001 0.00001 2.04929 + R31 2.04947 -0.00001 -0.00001 -0.00001 -0.00001 2.04946 + R32 2.62845 -0.00018 -0.00012 0.00023 0.00011 2.62856 + R33 2.62848 0.00006 0.00006 -0.00025 -0.00020 2.62828 + R34 2.04938 0.00002 0.00001 -0.00004 -0.00003 2.04935 + R35 2.63377 0.00037 -0.00012 0.00004 -0.00007 2.63370 + R36 3.37330 0.00022 0.00005 0.00008 0.00013 3.37343 + R37 2.62125 0.00001 -0.00013 0.00038 0.00025 2.62150 + R38 2.04939 0.00020 -0.00027 0.00014 -0.00013 2.04926 + R39 2.64165 0.00010 0.00006 -0.00025 -0.00019 2.64146 + R40 2.05158 -0.00000 -0.00003 -0.00001 -0.00004 2.05154 + R41 2.63544 -0.00005 -0.00007 0.00025 0.00017 2.63561 + R42 2.84194 0.00009 0.00012 -0.00009 0.00003 2.84197 + R43 2.05125 -0.00000 0.00004 -0.00002 0.00002 2.05127 + R44 2.06865 0.00026 -0.00005 -0.00013 -0.00017 2.06848 + R45 2.06416 -0.00011 0.00006 0.00023 0.00029 2.06445 + R46 2.06540 -0.00015 -0.00002 -0.00004 -0.00006 2.06534 + R47 3.34247 -0.00019 -0.00029 0.00069 0.00040 3.34287 + R48 2.65730 0.00016 0.00009 0.00111 0.00120 2.65850 + R49 2.66128 -0.00059 0.00017 -0.00118 -0.00101 2.66027 + R50 2.63083 -0.00016 -0.00036 -0.00047 -0.00083 2.63001 + R51 2.05217 -0.00013 0.00017 -0.00034 -0.00016 2.05201 + R52 2.62639 0.00006 0.00015 0.00076 0.00091 2.62730 + R53 2.05174 0.00008 -0.00003 0.00010 0.00007 2.05182 + R54 2.63365 0.00063 0.00015 0.00092 0.00107 2.63472 + R55 2.05462 0.00004 0.00002 0.00012 0.00014 2.05476 + R56 2.64109 -0.00057 0.00020 -0.00143 -0.00122 2.63987 + R57 2.05550 -0.00011 0.00002 -0.00005 -0.00004 2.05546 + R58 2.84588 0.00017 0.00051 -0.00026 0.00025 2.84613 + R59 2.07160 -0.00006 0.00015 -0.00034 -0.00019 2.07141 + R60 2.06572 0.00032 -0.00025 0.00098 0.00073 2.06645 + R61 2.06644 -0.00064 -0.00042 -0.00014 -0.00055 2.06589 + A1 2.09924 0.00002 0.00007 -0.00026 -0.00018 2.09906 + A2 2.10275 -0.00000 0.00007 0.00016 0.00023 2.10298 + A3 2.08117 -0.00002 -0.00016 0.00011 -0.00005 2.08111 + A4 2.09500 0.00004 0.00032 -0.00024 0.00007 2.09508 + A5 2.09453 -0.00005 -0.00026 0.00019 -0.00007 2.09446 + A6 2.09364 0.00001 -0.00005 0.00005 -0.00000 2.09364 + A7 2.11033 0.00043 -0.00049 0.00076 0.00028 2.11061 + A8 2.11040 -0.00003 0.00035 0.00032 0.00067 2.11107 + A9 2.06245 -0.00040 0.00013 -0.00108 -0.00095 2.06150 + A10 2.04908 -0.00040 -0.00008 -0.00044 -0.00051 2.04856 + A11 2.11159 -0.00187 0.00095 -0.00239 -0.00145 2.11014 + A12 2.12252 0.00226 -0.00087 0.00283 0.00196 2.12448 + A13 2.14875 -0.00065 0.00063 -0.00053 0.00010 2.14885 + A14 2.03573 0.00226 -0.00177 0.00171 -0.00007 2.03567 + A15 2.09869 -0.00160 0.00113 -0.00115 -0.00002 2.09866 + A16 2.06371 0.00057 -0.00053 0.00080 0.00026 2.06397 + A17 2.10009 -0.00067 0.00027 -0.00036 -0.00010 2.09999 + A18 2.11920 0.00010 0.00030 -0.00049 -0.00020 2.11901 + A19 1.64891 -0.00051 -0.00613 0.00462 -0.00117 1.64774 + A20 1.82731 0.00160 -0.00478 -0.00417 -0.00961 1.81770 + A21 1.01276 -0.00062 -0.02166 -0.00782 -0.02949 0.98327 + A22 1.99267 0.00113 0.00032 0.00065 0.00097 1.99363 + A23 2.07354 0.00006 0.00010 -0.00020 -0.00011 2.07344 + A24 2.21695 -0.00119 -0.00042 -0.00044 -0.00086 2.21608 + A25 2.19885 0.00002 0.00004 -0.00140 -0.00137 2.19748 + A26 1.95432 0.00051 -0.00088 0.00093 0.00004 1.95436 + A27 2.12770 -0.00050 0.00050 0.00067 0.00116 2.12886 + A28 2.08287 -0.00085 0.00024 -0.00075 -0.00051 2.08236 + A29 2.13171 -0.00062 -0.00062 -0.00147 -0.00209 2.12962 + A30 2.06849 0.00148 0.00037 0.00219 0.00256 2.07106 + A31 2.11381 0.00087 -0.00009 0.00106 0.00096 2.11477 + A32 2.08324 -0.00095 -0.00004 -0.00079 -0.00083 2.08241 + A33 2.08611 0.00008 0.00013 -0.00025 -0.00012 2.08598 + A34 2.09589 -0.00008 -0.00014 0.00020 0.00006 2.09596 + A35 2.09292 0.00012 0.00030 -0.00012 0.00018 2.09310 + A36 2.09434 -0.00004 -0.00016 -0.00008 -0.00024 2.09410 + A37 2.09866 -0.00003 -0.00002 0.00004 0.00002 2.09868 + A38 2.08664 -0.00006 -0.00000 0.00026 0.00026 2.08690 + A39 2.09783 0.00009 0.00001 -0.00029 -0.00028 2.09755 + A40 2.09829 0.00000 0.00003 -0.00001 0.00002 2.09831 + A41 2.08854 0.00002 -0.00009 0.00004 -0.00006 2.08848 + A42 2.09635 -0.00002 0.00006 -0.00002 0.00004 2.09639 + A43 2.09553 -0.00001 -0.00003 0.00005 0.00002 2.09554 + A44 2.08879 -0.00002 0.00010 -0.00012 -0.00002 2.08877 + A45 2.09884 0.00003 -0.00007 0.00007 0.00001 2.09885 + A46 2.09181 0.00004 0.00004 -0.00002 0.00001 2.09182 + A47 2.09512 -0.00003 -0.00008 0.00007 -0.00000 2.09512 + A48 2.09625 -0.00001 0.00004 -0.00005 -0.00001 2.09624 + A49 2.08999 0.00008 0.00003 0.00019 0.00022 2.09021 + A50 2.09917 -0.00003 -0.00010 -0.00015 -0.00025 2.09892 + A51 2.09397 -0.00005 0.00007 -0.00003 0.00004 2.09401 + A52 2.09319 -0.00011 -0.00002 -0.00006 -0.00008 2.09310 + A53 2.07939 0.00011 -0.00113 -0.00016 -0.00129 2.07810 + A54 2.11028 -0.00000 0.00114 0.00016 0.00130 2.11158 + A55 2.08968 0.00001 0.00003 -0.00016 -0.00013 2.08955 + A56 2.09864 0.00007 0.00017 0.00043 0.00061 2.09924 + A57 2.09482 -0.00008 -0.00021 -0.00025 -0.00046 2.09436 + A58 2.11516 0.00001 0.00007 0.00009 0.00015 2.11531 + A59 2.08187 -0.00004 -0.00005 0.00001 -0.00004 2.08183 + A60 2.08612 0.00003 -0.00001 -0.00011 -0.00012 2.08600 + A61 2.06371 -0.00006 -0.00011 0.00007 -0.00004 2.06367 + A62 2.10538 0.00018 0.00012 0.00038 0.00050 2.10589 + A63 2.11404 -0.00012 0.00001 -0.00047 -0.00046 2.11358 + A64 2.11429 0.00007 0.00002 -0.00014 -0.00012 2.11416 + A65 2.08120 -0.00004 -0.00021 0.00024 0.00003 2.08123 + A66 2.08759 -0.00003 0.00019 -0.00008 0.00011 2.08770 + A67 1.77700 0.00121 0.00146 0.00156 0.00302 1.78002 + A68 1.93019 -0.00013 0.00059 -0.00028 0.00031 1.93050 + A69 1.94221 0.00003 -0.00007 -0.00024 -0.00030 1.94190 + A70 1.93897 0.00011 -0.00041 0.00055 0.00013 1.93910 + A71 1.88172 -0.00010 0.00012 -0.00064 -0.00052 1.88120 + A72 1.87580 -0.00003 0.00019 0.00043 0.00061 1.87641 + A73 1.89261 0.00010 -0.00041 0.00018 -0.00024 1.89237 + A74 1.18676 0.00851 0.00523 0.01122 0.01646 1.20322 + A75 2.12601 0.00137 0.00060 -0.00160 -0.00099 2.12502 + A76 2.13236 -0.00148 -0.00016 0.00173 0.00157 2.13394 + A77 2.02478 0.00011 -0.00048 -0.00012 -0.00060 2.02418 + A78 2.12796 -0.00030 0.00035 -0.00010 0.00025 2.12821 + A79 2.07757 0.00007 -0.00013 -0.00027 -0.00041 2.07716 + A80 2.07765 0.00023 -0.00021 0.00037 0.00016 2.07781 + A81 2.12588 0.00022 0.00011 0.00024 0.00035 2.12623 + A82 2.07533 -0.00000 0.00012 0.00026 0.00038 2.07571 + A83 2.08197 -0.00022 -0.00023 -0.00050 -0.00073 2.08124 + A84 2.12134 0.00013 0.00031 -0.00013 0.00018 2.12152 + A85 2.07757 -0.00004 -0.00021 0.00016 -0.00005 2.07753 + A86 2.08422 -0.00008 -0.00009 -0.00002 -0.00012 2.08411 + A87 2.12275 -0.00003 0.00029 0.00006 0.00035 2.12310 + A88 2.07734 0.00005 -0.00015 -0.00012 -0.00028 2.07706 + A89 2.08309 -0.00001 -0.00013 0.00007 -0.00006 2.08302 + A90 2.04336 -0.00013 -0.00059 0.00010 -0.00049 2.04287 + A91 2.12809 -0.00054 -0.00002 -0.00150 -0.00153 2.12656 + A92 2.11173 0.00068 0.00062 0.00142 0.00203 2.11375 + A93 1.94226 -0.00033 -0.00039 -0.00050 -0.00089 1.94137 + A94 1.94551 -0.00019 0.00049 -0.00001 0.00048 1.94598 + A95 1.93921 0.00047 0.00032 0.00040 0.00072 1.93993 + A96 1.86948 0.00024 -0.00047 0.00063 0.00016 1.86964 + A97 1.87747 -0.00007 -0.00014 0.00015 0.00001 1.87748 + A98 1.88674 -0.00011 0.00016 -0.00066 -0.00050 1.88624 + D1 -0.01333 0.00005 -0.00206 0.00337 0.00131 -0.01202 + D2 3.13030 -0.00003 -0.00227 0.00301 0.00074 3.13105 + D3 3.13680 0.00016 -0.00068 0.00277 0.00210 3.13890 + D4 -0.00274 0.00008 -0.00088 0.00240 0.00152 -0.00122 + D5 0.00533 0.00014 0.00049 -0.00167 -0.00118 0.00415 + D6 -3.11576 0.00004 -0.00089 0.00135 0.00047 -3.11529 + D7 3.13848 0.00003 -0.00087 -0.00107 -0.00195 3.13654 + D8 0.01740 -0.00007 -0.00226 0.00195 -0.00030 0.01710 + D9 0.00212 -0.00021 0.00106 -0.00151 -0.00045 0.00166 + D10 -3.13490 0.00003 0.00208 -0.00198 0.00009 -3.13481 + D11 -3.14152 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-0.00485 0.01942 0.01457 2.29003 + D47 2.58864 -0.00130 0.00681 0.00004 0.00685 2.59549 + D48 -0.56892 -0.00102 0.00597 -0.00203 0.00394 -0.56498 + D49 -3.13464 0.00005 -0.00149 0.00148 -0.00001 -3.13465 + D50 -0.00072 0.00010 -0.00116 0.00166 0.00050 -0.00021 + D51 0.01549 -0.00009 -0.00087 -0.00021 -0.00108 0.01441 + D52 -3.13377 -0.00004 -0.00055 -0.00003 -0.00057 -3.13434 + D53 3.13821 -0.00005 0.00180 -0.00207 -0.00027 3.13794 + D54 -0.01524 -0.00003 0.00089 -0.00076 0.00013 -0.01511 + D55 -0.01177 0.00009 0.00120 -0.00040 0.00079 -0.01098 + D56 3.11797 0.00011 0.00029 0.00090 0.00119 3.11916 + D57 -0.01150 0.00003 0.00008 0.00047 0.00055 -0.01095 + D58 3.13168 0.00002 -0.00003 0.00063 0.00060 3.13228 + D59 3.13776 -0.00002 -0.00025 0.00029 0.00004 3.13781 + D60 -0.00224 -0.00003 -0.00036 0.00045 0.00009 -0.00215 + D61 0.00403 -0.00004 -0.00072 0.00075 0.00002 0.00405 + D62 3.13850 -0.00002 -0.00050 0.00043 -0.00008 3.13842 + D63 -3.12564 -0.00006 0.00019 -0.00057 -0.00038 -3.12601 + D64 0.00883 -0.00004 0.00041 -0.00089 -0.00048 0.00835 + D65 0.00367 0.00002 0.00040 -0.00013 0.00027 0.00394 + D66 -3.13442 -0.00001 0.00039 -0.00022 0.00017 -3.13425 + D67 -3.13952 0.00003 0.00051 -0.00029 0.00022 -3.13930 + D68 0.00557 0.00000 0.00050 -0.00037 0.00013 0.00570 + D69 0.00008 -0.00002 -0.00008 -0.00048 -0.00056 -0.00048 + D70 3.13817 0.00001 -0.00007 -0.00039 -0.00046 3.13771 + D71 -3.13435 -0.00004 -0.00030 -0.00015 -0.00046 -3.13481 + D72 0.00374 -0.00001 -0.00029 -0.00007 -0.00036 0.00338 + D73 0.00315 0.00002 -0.00138 0.00094 -0.00044 0.00271 + D74 3.11728 -0.00016 -0.00169 -0.00165 -0.00334 3.11394 + D75 3.13384 0.00008 -0.00163 0.00204 0.00041 3.13425 + D76 -0.03521 -0.00010 -0.00195 -0.00055 -0.00249 -0.03770 + D77 0.01745 0.00001 0.00043 -0.00030 0.00013 0.01758 + D78 -3.13996 0.00004 0.00017 0.00089 0.00106 -3.13891 + D79 -3.11327 -0.00005 0.00068 -0.00140 -0.00072 -3.11399 + D80 0.01250 -0.00002 0.00042 -0.00021 0.00021 0.01271 + D81 -0.02308 -0.00001 0.00094 -0.00088 0.00006 -0.02302 + D82 3.12917 -0.00011 0.00176 -0.00329 -0.00154 3.12763 + D83 -3.13672 0.00017 0.00130 0.00176 0.00307 -3.13365 + D84 0.01553 0.00006 0.00212 -0.00065 0.00147 0.01699 + D85 2.19705 -0.00047 0.01010 -0.00854 0.00156 2.19861 + D86 -0.97228 -0.00065 0.00976 -0.01116 -0.00140 -0.97368 + D87 0.02302 -0.00002 0.00046 0.00017 0.00063 0.02365 + D88 -3.12814 -0.00005 0.00052 -0.00108 -0.00056 -3.12870 + D89 -3.12920 0.00008 -0.00035 0.00259 0.00224 -3.12697 + D90 0.00283 0.00006 -0.00029 0.00133 0.00104 0.00387 + D91 -0.00280 0.00005 -0.00139 0.00046 -0.00093 -0.00372 + D92 -3.13364 0.00020 -0.00321 0.00158 -0.00162 -3.13526 + D93 -3.13481 0.00007 -0.00144 0.00172 0.00027 -3.13453 + D94 0.01753 0.00022 -0.00326 0.00284 -0.00042 0.01711 + D95 -0.01754 -0.00004 0.00094 -0.00040 0.00055 -0.01700 + D96 3.13993 -0.00008 0.00120 -0.00159 -0.00038 3.13954 + D97 3.11325 -0.00019 0.00277 -0.00152 0.00125 3.11449 + D98 -0.01247 -0.00022 0.00303 -0.00272 0.00032 -0.01215 + D99 1.45027 -0.00004 0.00847 0.02773 0.03619 1.48646 + D100 -2.74191 -0.00023 0.00897 0.02658 0.03555 -2.70636 + D101 -0.63120 0.00001 0.00812 0.02702 0.03514 -0.59607 + D102 -1.68026 0.00011 0.00660 0.02888 0.03548 -1.64479 + D103 0.41074 -0.00007 0.00710 0.02774 0.03484 0.44558 + D104 2.52145 0.00016 0.00624 0.02818 0.03442 2.55587 + D105 1.09440 0.00182 -0.01541 -0.00090 -0.01631 1.07809 + D106 -2.05636 0.00100 -0.01976 0.00128 -0.01849 -2.07484 + D107 3.11006 -0.00105 -0.00359 0.00461 0.00103 3.11109 + D108 -0.02595 -0.00059 -0.00389 0.00417 0.00029 -0.02567 + D109 -0.02290 -0.00027 0.00052 0.00255 0.00306 -0.01984 + D110 3.12427 0.00019 0.00022 0.00211 0.00232 3.12659 + D111 -3.11122 0.00087 0.00469 -0.00455 0.00016 -3.11105 + D112 0.02833 0.00060 0.00354 -0.00491 -0.00136 0.02696 + D113 0.02172 0.00010 0.00060 -0.00250 -0.00190 0.01981 + D114 -3.12193 -0.00016 -0.00056 -0.00286 -0.00343 -3.12535 + D115 0.00609 0.00007 -0.00177 -0.00106 -0.00282 0.00327 + D116 3.13742 0.00036 -0.00073 0.00022 -0.00050 3.13692 + D117 -3.14108 -0.00039 -0.00147 -0.00062 -0.00208 3.14002 + D118 -0.00975 -0.00010 -0.00043 0.00066 0.00024 -0.00952 + D119 -0.00370 0.00028 -0.00051 0.00096 0.00045 -0.00325 + D120 -3.13992 -0.00027 -0.00129 -0.00024 -0.00152 -3.14144 + D121 3.13995 0.00055 0.00065 0.00132 0.00198 -3.14126 + D122 0.00373 -0.00000 -0.00013 0.00013 0.00000 0.00373 + D123 0.01268 0.00030 0.00181 -0.00061 0.00120 0.01388 + D124 -3.13320 0.00067 0.00206 0.00400 0.00607 -3.12713 + D125 -3.11861 0.00001 0.00076 -0.00189 -0.00113 -3.11974 + D126 0.01870 0.00038 0.00101 0.00272 0.00374 0.02243 + D127 -0.01385 -0.00048 -0.00069 0.00065 -0.00004 -0.01390 + D128 3.13198 -0.00083 -0.00097 -0.00391 -0.00486 3.12712 + D129 3.12235 0.00008 0.00009 0.00185 0.00194 3.12429 + D130 -0.01500 -0.00028 -0.00018 -0.00271 -0.00288 -0.01788 + D131 1.77746 -0.00010 -0.01485 0.01699 0.00214 1.77960 + D132 -2.41990 -0.00014 -0.01539 0.01745 0.00206 -2.41784 + D133 -0.31424 -0.00010 -0.01464 0.01688 0.00224 -0.31200 + D134 -1.36859 0.00028 -0.01458 0.02178 0.00720 -1.36139 + D135 0.71723 0.00023 -0.01511 0.02223 0.00712 0.72436 + D136 2.82289 0.00028 -0.01436 0.02166 0.00730 2.83019 + Item Value Threshold Converged? + Maximum Force 0.008506 0.000450 NO + RMS Force 0.000705 0.000300 NO + Maximum Displacement 0.230344 0.001800 NO + RMS Displacement 0.042129 0.001200 NO + Predicted change in Energy=-1.579313D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.159954 -1.323442 2.605518 + 2 6 0 2.257489 -2.114823 2.928823 + 3 6 0 3.126555 -2.537372 1.933100 + 4 6 0 2.919600 -2.178466 0.600999 + 5 6 0 1.826929 -1.371070 0.320274 + 6 6 0 0.936124 -0.940479 1.288320 + 7 1 0 0.474991 -0.991317 3.377132 + 8 1 0 2.433454 -2.402914 3.959042 + 9 1 0 3.982596 -3.159376 2.167382 + 10 1 0 0.096744 -0.305084 1.039436 + 11 53 0 1.554233 -0.804975 -1.720152 + 12 6 0 3.859816 -2.662386 -0.494280 + 13 8 0 3.520631 -2.307732 -1.667520 + 14 8 0 4.836542 -3.342504 -0.179686 + 15 6 0 -0.010302 0.547624 -1.305449 + 16 6 0 -1.307377 0.237410 -1.195306 + 17 6 0 -2.285145 1.305802 -0.863278 + 18 6 0 -3.453263 1.474074 -1.610073 + 19 6 0 -2.034063 2.149043 0.219565 + 20 6 0 -4.347439 2.484963 -1.285180 + 21 1 0 -3.658321 0.818067 -2.448916 + 22 6 0 -2.933570 3.157798 0.544811 + 23 1 0 -1.137706 2.005820 0.812753 + 24 6 0 -4.091302 3.327476 -0.206140 + 25 1 0 -5.248034 2.614851 -1.875072 + 26 1 0 -2.730709 3.806051 1.390164 + 27 1 0 -4.795272 4.111955 0.049238 + 28 6 0 -4.548364 -1.857344 -0.855526 + 29 6 0 -3.305081 -1.487228 -0.353461 + 30 6 0 -3.157275 -1.213583 1.005089 + 31 6 0 -4.258984 -1.285544 1.845027 + 32 6 0 -5.516420 -1.656046 1.359823 + 33 6 0 -5.639609 -1.949289 0.001870 + 34 1 0 -4.671001 -2.064882 -1.912864 + 35 1 0 -2.187869 -0.937140 1.404840 + 36 1 0 -4.138112 -1.059189 2.899891 + 37 1 0 -6.605415 -2.241293 -0.398415 + 38 16 0 -1.908020 -1.416445 -1.462491 + 39 1 0 0.341648 1.574260 -1.258386 + 40 6 0 -6.704339 -1.722261 2.279711 + 41 1 0 -7.169385 -0.736462 2.380024 + 42 1 0 -7.461908 -2.411464 1.899502 + 43 1 0 -6.409779 -2.050206 3.279804 + 44 16 0 2.065449 3.691750 -1.698262 + 45 6 0 2.249892 3.023069 -0.070964 + 46 6 0 3.270226 2.106332 0.241524 + 47 6 0 1.397977 3.382922 0.990410 + 48 6 0 3.440856 1.605191 1.528646 + 49 1 0 3.947148 1.783830 -0.543901 + 50 6 0 1.573218 2.879031 2.274287 + 51 1 0 0.584308 4.075893 0.798996 + 52 6 0 2.603325 1.985152 2.576527 + 53 1 0 4.242660 0.895186 1.716509 + 54 1 0 0.887687 3.187910 3.060250 + 55 6 0 2.793333 1.461084 3.975672 + 56 1 0 3.282649 2.204853 4.615126 + 57 1 0 1.836810 1.213189 4.444069 + 58 1 0 3.415675 0.562300 3.979101 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1247097 0.0720060 0.0642427 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5041.5487870026 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5041.4930063843 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5041.4838350942 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.02D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 8.39D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999892 0.014241 -0.003573 -0.000547 Ang= 1.68 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72707787. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 4898. + Iteration 1 A*A^-1 deviation from orthogonality is 6.38D-15 for 4911 1768. + Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 4898. + Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 4889 3593. + Error on total polarization charges = 0.06403 + SCF Done: E(RwB97XD) = -8986.06288308 A.U. after 16 cycles + NFock= 16 Conv=0.38D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.76 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000066449 -0.000335794 0.000034142 + 2 6 -0.000556320 0.000383385 0.000103514 + 3 6 0.000052864 -0.000105564 -0.000250281 + 4 6 0.000491064 0.000393700 0.000241642 + 5 6 -0.000686575 -0.000286071 -0.000426096 + 6 6 0.000827230 0.000111625 0.000028785 + 7 1 0.000034013 0.000068309 0.000030391 + 8 1 -0.000023508 0.000007579 0.000012349 + 9 1 -0.000001912 0.000027486 -0.000102434 + 10 1 -0.000089373 0.000420363 0.000368510 + 11 53 0.001143050 0.000011941 -0.000681153 + 12 6 -0.000939324 0.000503829 -0.000459145 + 13 8 0.000378727 -0.000938985 0.001186430 + 14 8 0.000404394 -0.000445267 -0.000225811 + 15 6 -0.000953686 0.000478892 -0.000093676 + 16 6 0.000189331 0.000265742 -0.000125259 + 17 6 -0.000166398 -0.000135210 -0.000226925 + 18 6 -0.000003867 0.000260066 0.000017627 + 19 6 0.000159658 -0.000031656 -0.000188825 + 20 6 -0.000033123 -0.000060903 -0.000040444 + 21 1 -0.000081364 0.000024301 -0.000007870 + 22 6 -0.000030697 -0.000045962 0.000002915 + 23 1 0.000192562 -0.000122127 -0.000008938 + 24 6 0.000031855 0.000051086 0.000051358 + 25 1 -0.000005668 0.000032718 -0.000011104 + 26 1 0.000041485 0.000009626 0.000033974 + 27 1 -0.000000516 0.000001303 -0.000018471 + 28 6 0.000145880 0.000337684 0.000076076 + 29 6 -0.000082833 -0.000279090 -0.000033316 + 30 6 -0.000059054 0.000042042 0.000152099 + 31 6 0.000054929 0.000103465 -0.000047562 + 32 6 -0.000068141 -0.000548026 0.000248828 + 33 6 0.000015710 0.000131561 -0.000018729 + 34 1 -0.000040859 -0.000013370 -0.000010690 + 35 1 0.000232236 -0.000109488 0.000071841 + 36 1 0.000017190 -0.000175777 0.000036712 + 37 1 -0.000025335 -0.000161339 0.000071459 + 38 16 0.000218036 0.000084836 -0.000167340 + 39 1 -0.000361963 0.000259139 0.000002157 + 40 6 -0.000159357 -0.000473688 0.000208744 + 41 1 -0.000026952 0.000342232 -0.000057585 + 42 1 0.000099244 0.000291758 -0.000114034 + 43 1 0.000006010 0.000210685 -0.000130780 + 44 16 -0.001366349 -0.000008792 0.001023847 + 45 6 0.001672943 -0.000599724 0.000007111 + 46 6 0.000136247 -0.000079563 0.000069505 + 47 6 -0.000034520 -0.000021734 -0.000645185 + 48 6 0.000168363 -0.000121332 -0.000155269 + 49 1 -0.000048686 0.000081355 -0.000005460 + 50 6 -0.000491262 -0.000153398 -0.000107844 + 51 1 -0.000010964 0.000045986 0.000054631 + 52 6 -0.000993392 0.000606020 0.000358565 + 53 1 -0.000023203 -0.000005191 0.000010849 + 54 1 0.000060071 -0.000047622 -0.000065210 + 55 6 0.000836707 -0.000569540 -0.000027446 + 56 1 0.000009659 -0.000022891 -0.000142221 + 57 1 -0.000250531 -0.000031697 -0.000066793 + 58 1 0.000062722 0.000341089 0.000157835 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001672943 RMS 0.000353302 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002077705 RMS 0.000394675 + Search for a local minimum. + Step number 52 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 47 49 50 51 + 52 + DE= -2.22D-04 DEPred=-1.58D-04 R= 1.40D+00 + TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 4.4798D-01 3.9037D-01 + Trust test= 1.40D+00 RLast= 1.30D-01 DXMaxT set to 3.90D-01 + ITU= 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 + ITU= 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 + ITU= 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00004 0.00061 0.00130 0.00359 0.00529 + Eigenvalues --- 0.00816 0.00908 0.01224 0.01427 0.01578 + Eigenvalues --- 0.01649 0.01692 0.01761 0.01768 0.01778 + Eigenvalues --- 0.01793 0.01802 0.01837 0.01849 0.01887 + Eigenvalues --- 0.02060 0.02088 0.02094 0.02114 0.02235 + Eigenvalues --- 0.02269 0.02286 0.02381 0.02387 0.02420 + Eigenvalues --- 0.02504 0.02534 0.02572 0.02582 0.02595 + Eigenvalues --- 0.02669 0.02702 0.02734 0.02763 0.02838 + Eigenvalues --- 0.02870 0.02908 0.02930 0.03027 0.03249 + Eigenvalues --- 0.03695 0.04372 0.05227 0.05584 0.05616 + Eigenvalues --- 0.05763 0.05806 0.06540 0.07461 0.08173 + Eigenvalues --- 0.09898 0.10331 0.10740 0.11083 0.11231 + Eigenvalues --- 0.11325 0.11359 0.11369 0.11537 0.11762 + Eigenvalues --- 0.11785 0.11914 0.12041 0.12108 0.12143 + Eigenvalues --- 0.12196 0.12235 0.12355 0.12554 0.12595 + Eigenvalues --- 0.12699 0.12899 0.14268 0.14308 0.14415 + Eigenvalues --- 0.14515 0.14690 0.14952 0.15447 0.16950 + Eigenvalues --- 0.17148 0.17463 0.18049 0.18231 0.18630 + Eigenvalues --- 0.18917 0.19144 0.19294 0.19357 0.19371 + Eigenvalues --- 0.19522 0.19557 0.19652 0.19741 0.20439 + Eigenvalues --- 0.20747 0.21307 0.22470 0.23205 0.23911 + Eigenvalues --- 0.25565 0.26177 0.26944 0.28004 0.28687 + Eigenvalues --- 0.28881 0.30633 0.31544 0.32394 0.33068 + Eigenvalues --- 0.33430 0.33687 0.33914 0.34167 0.34531 + Eigenvalues --- 0.34650 0.34710 0.35459 0.35706 0.35749 + Eigenvalues --- 0.35810 0.35909 0.36011 0.36020 0.36036 + Eigenvalues --- 0.36089 0.36123 0.36152 0.36207 0.36272 + Eigenvalues --- 0.36309 0.36425 0.36645 0.36865 0.37245 + Eigenvalues --- 0.38689 0.39226 0.39982 0.41528 0.41811 + Eigenvalues --- 0.42141 0.42276 0.42349 0.42946 0.44362 + Eigenvalues --- 0.46471 0.47032 0.47229 0.47697 0.47818 + Eigenvalues --- 0.47889 0.48039 0.48382 0.50695 0.50978 + Eigenvalues --- 0.51608 0.51803 0.53089 0.58988 0.65518 + Eigenvalues --- 0.77205 0.84314 1.77773 + Eigenvalue 1 is 3.63D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 0.41527 0.40948 0.40789 0.40483 0.40210 + D104 R14 D37 A21 D131 + 1 0.39905 -0.05895 -0.02040 0.01921 -0.01916 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 + RFO step: Lambda=-5.76694377D-04. + DidBck=F Rises=F RFO-DIIS coefs: 2.15247 -1.93581 1.61281 -1.62476 0.79529 + Iteration 1 RMS(Cart)= 0.06119014 RMS(Int)= 0.00061869 + Iteration 2 RMS(Cart)= 0.00199687 RMS(Int)= 0.00013530 + Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00013530 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013530 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62896 -0.00071 0.00030 -0.00083 -0.00053 2.62843 + R2 2.62649 -0.00022 -0.00065 0.00086 0.00021 2.62670 + R3 2.04830 0.00005 -0.00027 0.00017 -0.00010 2.04820 + R4 2.62208 0.00014 -0.00026 0.00035 0.00009 2.62218 + R5 2.04869 0.00001 -0.00001 0.00000 -0.00001 2.04868 + R6 2.63624 -0.00006 -0.00007 0.00011 0.00004 2.63628 + R7 2.04805 -0.00005 0.00022 -0.00020 0.00002 2.04807 + R8 2.62163 0.00085 -0.00016 0.00124 0.00108 2.62271 + R9 2.87699 0.00011 0.00109 -0.00067 0.00042 2.87741 + R10 2.61579 0.00062 -0.00109 0.00069 -0.00040 2.61539 + R11 4.03454 0.00054 -0.00249 0.00641 0.00392 4.03846 + R12 2.04425 0.00031 0.00097 -0.00197 -0.00100 2.04325 + R13 3.98605 0.00089 -0.00142 0.00228 0.00085 3.98691 + R14 8.55242 -0.00070 -0.01217 0.00836 -0.00381 8.54861 + R15 2.40324 -0.00146 0.00200 -0.00298 -0.00098 2.40226 + R16 2.32638 0.00052 -0.00037 0.00069 0.00033 2.32670 + R17 2.52882 -0.00065 0.00041 -0.00055 -0.00014 2.52868 + R18 2.05282 -0.00005 -0.00218 0.00296 0.00079 2.05361 + R19 2.80784 -0.00012 -0.00045 -0.00044 -0.00089 2.80695 + R20 3.36318 -0.00005 -0.00278 0.00367 0.00089 3.36407 + R21 2.63921 0.00017 0.00034 -0.00043 -0.00009 2.63912 + R22 2.63659 -0.00006 0.00049 0.00013 0.00062 2.63721 + R23 2.62325 0.00002 -0.00025 0.00028 0.00003 2.62328 + R24 2.04933 0.00003 0.00001 0.00001 0.00003 2.04936 + R25 2.62698 -0.00003 -0.00033 0.00013 -0.00020 2.62678 + R26 2.04915 0.00020 0.00020 0.00032 0.00053 2.04967 + R27 2.63192 0.00010 0.00012 -0.00015 -0.00003 2.63189 + R28 2.04921 0.00002 0.00002 0.00000 0.00003 2.04924 + R29 2.62737 0.00003 -0.00011 0.00027 0.00015 2.62753 + R30 2.04929 0.00005 0.00009 -0.00007 0.00002 2.04931 + R31 2.04946 -0.00000 -0.00002 0.00000 -0.00001 2.04945 + R32 2.62856 -0.00008 -0.00028 0.00063 0.00036 2.62892 + R33 2.62828 0.00005 0.00027 -0.00060 -0.00033 2.62795 + R34 2.04935 0.00003 0.00008 -0.00015 -0.00008 2.04927 + R35 2.63370 0.00027 -0.00006 0.00031 0.00025 2.63395 + R36 3.37343 0.00013 0.00051 0.00031 0.00082 3.37425 + R37 2.62150 0.00004 -0.00005 0.00072 0.00067 2.62217 + R38 2.04926 0.00025 -0.00063 0.00083 0.00019 2.04945 + R39 2.64146 0.00009 -0.00005 -0.00030 -0.00035 2.64110 + R40 2.05154 -0.00000 -0.00009 0.00008 -0.00001 2.05153 + R41 2.63561 0.00001 -0.00015 0.00045 0.00029 2.63590 + R42 2.84197 0.00010 0.00016 -0.00035 -0.00018 2.84179 + R43 2.05127 -0.00000 0.00007 -0.00011 -0.00004 2.05123 + R44 2.06848 0.00034 -0.00018 0.00024 0.00006 2.06854 + R45 2.06445 -0.00017 0.00035 -0.00017 0.00018 2.06463 + R46 2.06534 -0.00018 -0.00014 -0.00001 -0.00016 2.06518 + R47 3.34287 -0.00024 0.00057 0.00098 0.00155 3.34442 + R48 2.65850 -0.00012 0.00207 -0.00082 0.00125 2.65975 + R49 2.66027 -0.00035 -0.00118 -0.00087 -0.00205 2.65822 + R50 2.63001 -0.00005 -0.00146 0.00076 -0.00070 2.62931 + R51 2.05201 -0.00006 0.00004 -0.00057 -0.00053 2.05148 + R52 2.62730 -0.00005 0.00161 -0.00053 0.00109 2.62839 + R53 2.05182 0.00004 0.00019 -0.00012 0.00006 2.05188 + R54 2.63472 0.00035 0.00230 -0.00122 0.00109 2.63581 + R55 2.05476 -0.00000 0.00016 -0.00006 0.00011 2.05486 + R56 2.63987 -0.00006 -0.00168 -0.00017 -0.00184 2.63803 + R57 2.05546 -0.00010 0.00001 -0.00006 -0.00006 2.05540 + R58 2.84613 0.00009 0.00125 -0.00175 -0.00050 2.84562 + R59 2.07141 -0.00007 -0.00012 -0.00045 -0.00057 2.07083 + R60 2.06645 0.00017 0.00137 0.00031 0.00168 2.06813 + R61 2.06589 -0.00031 -0.00180 0.00169 -0.00011 2.06578 + A1 2.09906 0.00002 0.00045 -0.00054 -0.00009 2.09897 + A2 2.10298 -0.00001 -0.00006 0.00035 0.00029 2.10327 + A3 2.08111 -0.00002 -0.00042 0.00022 -0.00019 2.08092 + A4 2.09508 -0.00003 0.00061 -0.00132 -0.00072 2.09436 + A5 2.09446 -0.00001 -0.00053 0.00103 0.00051 2.09497 + A6 2.09364 0.00004 -0.00008 0.00029 0.00021 2.09386 + A7 2.11061 0.00037 -0.00108 0.00204 0.00095 2.11156 + A8 2.11107 -0.00009 0.00271 -0.00209 0.00062 2.11169 + A9 2.06150 -0.00028 -0.00164 0.00007 -0.00157 2.05993 + A10 2.04856 -0.00014 -0.00013 0.00009 -0.00005 2.04851 + A11 2.11014 -0.00124 -0.00033 -0.00236 -0.00268 2.10746 + A12 2.12448 0.00138 0.00046 0.00227 0.00273 2.12721 + A13 2.14885 -0.00071 0.00148 -0.00278 -0.00130 2.14755 + A14 2.03567 0.00208 -0.00647 0.00789 0.00142 2.03708 + A15 2.09866 -0.00136 0.00499 -0.00510 -0.00012 2.09855 + A16 2.06397 0.00050 -0.00132 0.00267 0.00133 2.06530 + A17 2.09999 -0.00071 0.00023 -0.00153 -0.00131 2.09868 + A18 2.11901 0.00022 0.00113 -0.00125 -0.00012 2.11888 + A19 1.64774 -0.00143 -0.02250 0.01927 -0.00391 1.64383 + A20 1.81770 -0.00120 -0.03071 0.00268 -0.02863 1.78906 + A21 0.98327 -0.00047 -0.02447 -0.01194 -0.03679 0.94648 + A22 1.99363 0.00047 0.00190 -0.00162 0.00028 1.99391 + A23 2.07344 0.00018 0.00015 -0.00017 -0.00002 2.07341 + A24 2.21608 -0.00065 -0.00206 0.00181 -0.00025 2.21583 + A25 2.19748 0.00052 -0.00200 0.00002 -0.00196 2.19552 + A26 1.95436 0.00019 0.00193 -0.00157 0.00039 1.95475 + A27 2.12886 -0.00067 -0.00017 0.00170 0.00155 2.13042 + A28 2.08236 -0.00098 -0.00113 -0.00200 -0.00312 2.07924 + A29 2.12962 0.00004 -0.00393 0.00382 -0.00010 2.12951 + A30 2.07106 0.00094 0.00500 -0.00178 0.00322 2.07427 + A31 2.11477 0.00093 0.00335 -0.00057 0.00278 2.11755 + A32 2.08241 -0.00097 -0.00307 0.00062 -0.00245 2.07996 + A33 2.08598 0.00004 -0.00029 -0.00002 -0.00032 2.08567 + A34 2.09596 -0.00008 -0.00010 0.00027 0.00017 2.09613 + A35 2.09310 0.00011 0.00113 -0.00106 0.00007 2.09317 + A36 2.09410 -0.00003 -0.00102 0.00077 -0.00025 2.09386 + A37 2.09868 0.00004 0.00034 -0.00017 0.00016 2.09884 + A38 2.08690 -0.00010 0.00000 0.00011 0.00011 2.08701 + A39 2.09755 0.00007 -0.00036 0.00012 -0.00024 2.09731 + A40 2.09831 0.00001 0.00020 -0.00016 0.00004 2.09835 + A41 2.08848 0.00002 -0.00025 0.00024 -0.00001 2.08848 + A42 2.09639 -0.00003 0.00005 -0.00008 -0.00003 2.09636 + A43 2.09554 -0.00002 -0.00018 0.00013 -0.00005 2.09549 + A44 2.08877 -0.00001 0.00022 -0.00032 -0.00010 2.08867 + A45 2.09885 0.00003 -0.00004 0.00019 0.00015 2.09900 + A46 2.09182 0.00001 0.00007 -0.00007 -0.00001 2.09181 + A47 2.09512 -0.00002 -0.00013 0.00011 -0.00002 2.09510 + A48 2.09624 0.00001 0.00006 -0.00003 0.00003 2.09627 + A49 2.09021 0.00002 0.00014 0.00026 0.00040 2.09062 + A50 2.09892 0.00002 0.00006 -0.00025 -0.00018 2.09874 + A51 2.09401 -0.00004 -0.00020 -0.00002 -0.00021 2.09379 + A52 2.09310 -0.00008 -0.00040 0.00002 -0.00038 2.09272 + A53 2.07810 0.00045 -0.00317 0.00344 0.00027 2.07837 + A54 2.11158 -0.00037 0.00343 -0.00338 0.00004 2.11162 + A55 2.08955 0.00003 0.00027 -0.00033 -0.00005 2.08949 + A56 2.09924 -0.00003 0.00086 0.00004 0.00090 2.10014 + A57 2.09436 -0.00000 -0.00114 0.00032 -0.00083 2.09353 + A58 2.11531 -0.00001 0.00017 -0.00009 0.00007 2.11538 + A59 2.08183 -0.00004 -0.00014 0.00013 -0.00001 2.08182 + A60 2.08600 0.00005 -0.00005 -0.00003 -0.00009 2.08591 + A61 2.06367 -0.00006 -0.00044 0.00048 0.00004 2.06371 + A62 2.10589 0.00022 0.00076 0.00007 0.00083 2.10672 + A63 2.11358 -0.00016 -0.00030 -0.00060 -0.00090 2.11268 + A64 2.11416 0.00009 0.00024 -0.00035 -0.00011 2.11406 + A65 2.08123 -0.00003 -0.00068 0.00098 0.00030 2.08152 + A66 2.08770 -0.00006 0.00045 -0.00062 -0.00017 2.08753 + A67 1.78002 0.00019 0.00650 -0.00496 0.00154 1.78156 + A68 1.93050 -0.00015 0.00101 -0.00209 -0.00108 1.92941 + A69 1.94190 0.00004 -0.00024 -0.00000 -0.00024 1.94166 + A70 1.93910 0.00013 -0.00053 0.00183 0.00129 1.94039 + A71 1.88120 -0.00011 -0.00081 -0.00045 -0.00126 1.87994 + A72 1.87641 -0.00004 0.00111 -0.00074 0.00037 1.87678 + A73 1.89237 0.00012 -0.00053 0.00143 0.00090 1.89327 + A74 1.20322 0.00011 0.04758 -0.01496 0.03262 1.23584 + A75 2.12502 0.00080 0.00080 -0.00542 -0.00461 2.12041 + A76 2.13394 -0.00106 0.00134 0.00293 0.00429 2.13822 + A77 2.02418 0.00027 -0.00227 0.00261 0.00033 2.02451 + A78 2.12821 -0.00023 0.00093 -0.00112 -0.00019 2.12801 + A79 2.07716 0.00004 -0.00089 0.00015 -0.00073 2.07643 + A80 2.07781 0.00019 -0.00003 0.00095 0.00092 2.07873 + A81 2.12623 0.00005 0.00144 -0.00148 -0.00005 2.12618 + A82 2.07571 0.00004 0.00091 -0.00025 0.00067 2.07637 + A83 2.08124 -0.00009 -0.00238 0.00175 -0.00062 2.08062 + A84 2.12152 0.00003 0.00114 -0.00159 -0.00045 2.12107 + A85 2.07753 0.00000 -0.00061 0.00111 0.00050 2.07802 + A86 2.08411 -0.00003 -0.00048 0.00044 -0.00004 2.08406 + A87 2.12310 -0.00011 0.00094 -0.00087 0.00007 2.12317 + A88 2.07706 0.00006 -0.00090 0.00086 -0.00004 2.07702 + A89 2.08302 0.00005 -0.00003 -0.00000 -0.00003 2.08299 + A90 2.04287 -0.00001 -0.00214 0.00251 0.00036 2.04323 + A91 2.12656 -0.00053 -0.00255 0.00032 -0.00224 2.12432 + A92 2.11375 0.00055 0.00472 -0.00283 0.00187 2.11562 + A93 1.94137 -0.00017 -0.00216 0.00140 -0.00076 1.94061 + A94 1.94598 -0.00023 0.00106 -0.00125 -0.00019 1.94579 + A95 1.93993 0.00032 0.00161 -0.00073 0.00088 1.94081 + A96 1.86964 0.00020 0.00033 0.00070 0.00104 1.87068 + A97 1.87748 -0.00010 0.00008 0.00002 0.00010 1.87758 + A98 1.88624 -0.00002 -0.00097 -0.00009 -0.00106 1.88518 + D1 -0.01202 0.00002 0.00007 0.00577 0.00585 -0.00617 + D2 3.13105 -0.00002 -0.00130 0.00598 0.00468 3.13573 + D3 3.13890 0.00010 0.00308 0.00190 0.00498 -3.13931 + D4 -0.00122 0.00006 0.00171 0.00210 0.00382 0.00260 + D5 0.00415 0.00011 0.00003 -0.00213 -0.00211 0.00205 + D6 -3.11529 0.00009 -0.00113 0.00359 0.00246 -3.11283 + D7 3.13654 0.00003 -0.00295 0.00170 -0.00125 3.13529 + D8 0.01710 0.00001 -0.00411 0.00741 0.00332 0.02041 + D9 0.00166 -0.00011 -0.00017 -0.00293 -0.00309 -0.00143 + D10 -3.13481 0.00005 0.00216 -0.00592 -0.00376 -3.13857 + D11 -3.14140 -0.00008 0.00120 -0.00313 -0.00193 3.13985 + D12 0.00531 0.00008 0.00353 -0.00613 -0.00260 0.00271 + D13 0.01591 0.00008 0.00012 -0.00337 -0.00325 0.01266 + D14 -3.12289 0.00040 0.00172 -0.00581 -0.00409 -3.12698 + D15 -3.13066 -0.00008 -0.00213 -0.00047 -0.00259 -3.13325 + D16 0.01372 0.00024 -0.00052 -0.00290 -0.00343 0.01029 + D17 -0.02446 0.00007 -0.00006 0.00728 0.00723 -0.01723 + D18 3.12146 -0.00007 -0.00338 0.00370 0.00033 3.12179 + D19 3.11432 -0.00026 -0.00166 0.00973 0.00807 3.12238 + D20 -0.02295 -0.00040 -0.00497 0.00615 0.00117 -0.02178 + D21 3.09151 -0.00050 0.03913 -0.02360 0.01553 3.10704 + D22 -0.04185 -0.00028 0.04051 -0.02546 0.01505 -0.02680 + D23 -0.04717 -0.00016 0.04079 -0.02613 0.01466 -0.03251 + D24 3.10266 0.00006 0.04217 -0.02800 0.01417 3.11683 + D25 0.01462 -0.00015 -0.00003 -0.00455 -0.00459 0.01003 + D26 3.13381 -0.00015 0.00110 -0.01034 -0.00922 3.12458 + D27 -3.13145 0.00000 0.00338 -0.00082 0.00255 -3.12890 + D28 -0.01226 0.00001 0.00452 -0.00661 -0.00209 -0.01435 + D29 -3.00676 -0.00033 -0.01745 -0.00393 -0.02145 -3.02822 + D30 -2.02301 -0.00108 -0.04664 -0.01164 -0.05820 -2.08121 + D31 0.13902 -0.00046 -0.02066 -0.00741 -0.02814 0.11088 + D32 1.12278 -0.00121 -0.04986 -0.01511 -0.06489 1.05788 + D33 -1.49469 0.00059 0.01383 -0.00048 0.01395 -1.48074 + D34 1.72174 0.00002 0.01633 -0.00284 0.01411 1.73586 + D35 2.97207 0.00104 0.03551 0.00811 0.04300 3.01508 + D36 -0.09468 0.00047 0.03801 0.00575 0.04317 -0.05151 + D37 -0.00506 0.00129 0.05222 -0.01658 0.03444 0.02937 + D38 1.49306 0.00020 0.03632 0.00186 0.03939 1.53245 + D39 3.11403 -0.00075 -0.00220 -0.01250 -0.01472 3.09931 + D40 -0.04656 -0.00030 -0.00542 -0.00978 -0.01521 -0.06177 + D41 -0.10938 -0.00008 -0.00491 -0.01006 -0.01497 -0.12435 + D42 3.01321 0.00037 -0.00814 -0.00734 -0.01546 2.99775 + D43 2.27912 0.00033 0.01756 0.00546 0.02302 2.30214 + D44 -0.86992 0.00045 0.01647 0.01006 0.02653 -0.84340 + D45 -0.84411 -0.00010 0.02076 0.00276 0.02353 -0.82059 + D46 2.29003 0.00002 0.01967 0.00736 0.02704 2.31706 + D47 2.59549 -0.00156 0.01948 -0.02407 -0.00458 2.59091 + D48 -0.56498 -0.00113 0.01623 -0.02136 -0.00514 -0.57012 + D49 -3.13465 0.00006 -0.00435 0.00757 0.00322 -3.13143 + D50 -0.00021 0.00008 -0.00293 0.00578 0.00285 0.00264 + D51 0.01441 -0.00005 -0.00325 0.00296 -0.00029 0.01412 + D52 -3.13434 -0.00003 -0.00182 0.00117 -0.00066 -3.13500 + D53 3.13794 -0.00006 0.00429 -0.00828 -0.00398 3.13396 + D54 -0.01511 -0.00003 0.00230 -0.00322 -0.00091 -0.01602 + D55 -0.01098 0.00006 0.00324 -0.00376 -0.00052 -0.01150 + D56 3.11916 0.00009 0.00125 0.00130 0.00254 3.12170 + D57 -0.01095 0.00002 0.00108 -0.00041 0.00067 -0.01027 + D58 3.13228 0.00001 0.00105 -0.00038 0.00066 3.13295 + D59 3.13781 -0.00000 -0.00035 0.00139 0.00104 3.13885 + D60 -0.00215 -0.00001 -0.00039 0.00142 0.00103 -0.00112 + D61 0.00405 -0.00003 -0.00107 0.00201 0.00094 0.00500 + D62 3.13842 -0.00000 -0.00138 0.00231 0.00093 3.13935 + D63 -3.12601 -0.00006 0.00094 -0.00308 -0.00214 -3.12815 + D64 0.00835 -0.00003 0.00062 -0.00278 -0.00215 0.00620 + D65 0.00394 0.00001 0.00111 -0.00136 -0.00025 0.00368 + D66 -3.13425 -0.00001 0.00126 -0.00188 -0.00062 -3.13487 + D67 -3.13930 0.00002 0.00114 -0.00139 -0.00024 -3.13954 + D68 0.00570 -0.00000 0.00130 -0.00191 -0.00061 0.00509 + D69 -0.00048 -0.00000 -0.00111 0.00056 -0.00055 -0.00103 + D70 3.13771 0.00002 -0.00127 0.00108 -0.00019 3.13752 + D71 -3.13481 -0.00003 -0.00080 0.00026 -0.00054 -3.13535 + D72 0.00338 -0.00001 -0.00096 0.00078 -0.00017 0.00321 + D73 0.00271 0.00004 -0.00405 0.00601 0.00196 0.00468 + D74 3.11394 -0.00005 -0.00940 0.00895 -0.00045 3.11349 + D75 3.13425 0.00005 -0.00270 0.00554 0.00284 3.13709 + D76 -0.03770 -0.00004 -0.00806 0.00848 0.00042 -0.03728 + D77 0.01758 0.00001 0.00196 -0.00245 -0.00049 0.01709 + D78 -3.13891 0.00001 0.00308 -0.00169 0.00139 -3.13751 + D79 -3.11399 -0.00001 0.00062 -0.00198 -0.00136 -3.11535 + D80 0.01271 -0.00000 0.00174 -0.00122 0.00052 0.01323 + D81 -0.02302 -0.00003 0.00176 -0.00352 -0.00176 -0.02478 + D82 3.12763 -0.00009 0.00207 -0.00693 -0.00486 3.12277 + D83 -3.13365 0.00005 0.00732 -0.00664 0.00069 -3.13296 + D84 0.01699 -0.00001 0.00764 -0.01004 -0.00240 0.01459 + D85 2.19861 -0.00054 0.04263 -0.06156 -0.01893 2.17969 + D86 -0.97368 -0.00062 0.03716 -0.05853 -0.02137 -0.99505 + D87 0.02365 -0.00004 0.00269 -0.00261 0.00009 0.02374 + D88 -3.12870 -0.00003 0.00024 -0.00190 -0.00166 -3.13036 + D89 -3.12697 0.00002 0.00239 0.00079 0.00318 -3.12379 + D90 0.00387 0.00003 -0.00007 0.00150 0.00143 0.00530 + D91 -0.00372 0.00009 -0.00470 0.00607 0.00136 -0.00236 + D92 -3.13526 0.00026 -0.00624 0.01132 0.00508 -3.13019 + D93 -3.13453 0.00007 -0.00225 0.00536 0.00311 -3.13142 + D94 0.01711 0.00024 -0.00378 0.01061 0.00683 0.02394 + D95 -0.01700 -0.00007 0.00237 -0.00353 -0.00116 -0.01816 + D96 3.13954 -0.00007 0.00125 -0.00430 -0.00305 3.13649 + D97 3.11449 -0.00024 0.00392 -0.00880 -0.00488 3.10962 + D98 -0.01215 -0.00024 0.00280 -0.00957 -0.00677 -0.01892 + D99 1.48646 -0.00006 0.04964 -0.01557 0.03407 1.52053 + D100 -2.70636 -0.00027 0.04914 -0.01753 0.03161 -2.67475 + D101 -0.59607 0.00000 0.04793 -0.01446 0.03347 -0.56259 + D102 -1.64479 0.00011 0.04806 -0.01017 0.03788 -1.60690 + D103 0.44558 -0.00009 0.04756 -0.01213 0.03542 0.48100 + D104 2.55587 0.00018 0.04635 -0.00906 0.03729 2.59316 + D105 1.07809 0.00076 0.00527 -0.03144 -0.02618 1.05192 + D106 -2.07484 0.00104 -0.00751 -0.01758 -0.02509 -2.09993 + D107 3.11109 0.00010 -0.00721 0.01113 0.00396 3.11504 + D108 -0.02567 0.00017 -0.00924 0.01389 0.00468 -0.02098 + D109 -0.01984 -0.00015 0.00483 -0.00192 0.00291 -0.01693 + D110 3.12659 -0.00007 0.00280 0.00084 0.00364 3.13023 + D111 -3.11105 -0.00026 0.01020 -0.01454 -0.00430 -3.11535 + D112 0.02696 -0.00017 0.00371 -0.00952 -0.00578 0.02119 + D113 0.01981 0.00001 -0.00182 -0.00147 -0.00330 0.01651 + D114 -3.12535 0.00010 -0.00832 0.00355 -0.00478 -3.13013 + D115 0.00327 0.00013 -0.00699 0.00641 -0.00057 0.00270 + D116 3.13692 0.00014 -0.00089 0.00088 -0.00001 3.13691 + D117 3.14002 0.00005 -0.00496 0.00365 -0.00130 3.13872 + D118 -0.00952 0.00006 0.00113 -0.00188 -0.00074 -0.01025 + D119 -0.00325 0.00018 0.00085 0.00051 0.00137 -0.00188 + D120 -3.14144 -0.00004 -0.00506 0.00492 -0.00014 -3.14158 + D121 -3.14126 0.00009 0.00736 -0.00452 0.00285 -3.13841 + D122 0.00373 -0.00013 0.00145 -0.00011 0.00134 0.00508 + D123 0.01388 0.00005 0.00564 -0.00713 -0.00150 0.01238 + D124 -3.12713 0.00021 0.01516 -0.01300 0.00217 -3.12496 + D125 -3.11974 0.00004 -0.00048 -0.00158 -0.00206 -3.12180 + D126 0.02243 0.00020 0.00904 -0.00745 0.00160 0.02404 + D127 -0.01390 -0.00020 -0.00265 0.00375 0.00110 -0.01280 + D128 3.12712 -0.00036 -0.01212 0.00957 -0.00255 3.12457 + D129 3.12429 0.00002 0.00328 -0.00067 0.00261 3.12690 + D130 -0.01788 -0.00014 -0.00619 0.00515 -0.00103 -0.01892 + D131 1.77960 -0.00003 -0.00332 0.05381 0.05049 1.83009 + D132 -2.41784 -0.00005 -0.00364 0.05481 0.05116 -2.36668 + D133 -0.31200 -0.00000 -0.00305 0.05334 0.05029 -0.26172 + D134 -1.36139 0.00014 0.00660 0.04771 0.05431 -1.30708 + D135 0.72436 0.00013 0.00628 0.04871 0.05498 0.77934 + D136 2.83019 0.00017 0.00686 0.04724 0.05410 2.88430 + Item Value Threshold Converged? + Maximum Force 0.002078 0.000450 NO + RMS Force 0.000395 0.000300 NO + Maximum Displacement 0.256228 0.001800 NO + RMS Displacement 0.061007 0.001200 NO + Predicted change in Energy=-2.620259D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.180052 -1.144209 2.622676 + 2 6 0 2.258242 -1.944970 2.984474 + 3 6 0 3.109969 -2.443832 2.009220 + 4 6 0 2.903104 -2.156581 0.659816 + 5 6 0 1.825352 -1.343309 0.338487 + 6 6 0 0.954955 -0.834258 1.286511 + 7 1 0 0.510798 -0.748410 3.377786 + 8 1 0 2.433484 -2.179910 4.028217 + 9 1 0 3.953258 -3.071528 2.272787 + 10 1 0 0.132443 -0.190090 1.007934 + 11 53 0 1.549977 -0.886272 -1.730888 + 12 6 0 3.830010 -2.722336 -0.407544 + 13 8 0 3.504893 -2.414951 -1.597424 + 14 8 0 4.784703 -3.416227 -0.056794 + 15 6 0 -0.013764 0.485562 -1.378808 + 16 6 0 -1.307646 0.176944 -1.233228 + 17 6 0 -2.280177 1.259473 -0.935479 + 18 6 0 -3.474411 1.379289 -1.649510 + 19 6 0 -1.993531 2.170521 0.082062 + 20 6 0 -4.359591 2.408141 -1.358019 + 21 1 0 -3.707033 0.671474 -2.437526 + 22 6 0 -2.883474 3.197752 0.373581 + 23 1 0 -1.075096 2.067537 0.649790 + 24 6 0 -4.067754 3.318201 -0.344934 + 25 1 0 -5.281105 2.499252 -1.922338 + 26 1 0 -2.652225 3.899182 1.167651 + 27 1 0 -4.764379 4.117129 -0.115562 + 28 6 0 -4.537052 -1.894249 -0.740061 + 29 6 0 -3.280935 -1.518641 -0.274848 + 30 6 0 -3.102715 -1.209827 1.072603 + 31 6 0 -4.187434 -1.250540 1.936979 + 32 6 0 -5.457261 -1.623981 1.488201 + 33 6 0 -5.610714 -1.954286 0.141730 + 34 1 0 -4.682937 -2.131669 -1.788075 + 35 1 0 -2.122851 -0.933112 1.446083 + 36 1 0 -4.042597 -0.998467 2.982950 + 37 1 0 -6.586255 -2.252074 -0.229580 + 38 16 0 -1.906415 -1.489727 -1.414207 + 39 1 0 0.335138 1.514553 -1.399172 + 40 6 0 -6.628110 -1.650186 2.431528 + 41 1 0 -7.102854 -0.665166 2.482104 + 42 1 0 -7.384505 -2.367316 2.104009 + 43 1 0 -6.313686 -1.916452 3.443731 + 44 16 0 1.922246 3.621635 -1.796428 + 45 6 0 2.173745 3.041079 -0.143592 + 46 6 0 3.218693 2.152772 0.172621 + 47 6 0 1.359063 3.442072 0.930750 + 48 6 0 3.443777 1.714978 1.473997 + 49 1 0 3.870625 1.803624 -0.622110 + 50 6 0 1.588509 3.000789 2.229663 + 51 1 0 0.531544 4.118490 0.739304 + 52 6 0 2.639653 2.133995 2.533855 + 53 1 0 4.262119 1.024880 1.665034 + 54 1 0 0.929747 3.339874 3.025957 + 55 6 0 2.892362 1.679498 3.947051 + 56 1 0 3.347680 2.477501 4.544325 + 57 1 0 1.962850 1.391203 4.447672 + 58 1 0 3.569498 0.821650 3.971303 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1228018 0.0725184 0.0646291 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5039.4093909697 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5039.3537418978 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5039.3445996131 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.20D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.94D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999785 0.020308 -0.003765 -0.001989 Ang= 2.38 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72030000. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 407. + Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2638 407. + Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 407. + Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 4097 3956. + Error on total polarization charges = 0.06410 + SCF Done: E(RwB97XD) = -8986.06306367 A.U. after 16 cycles + NFock= 16 Conv=0.49D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.74 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000094152 -0.000437698 0.000071692 + 2 6 -0.000336718 0.000466672 0.000129074 + 3 6 -0.000001850 -0.000157211 -0.000288735 + 4 6 0.000377485 0.000351275 0.000433489 + 5 6 -0.000054555 -0.000328732 -0.000812978 + 6 6 0.000995551 0.000198695 0.000038856 + 7 1 -0.000023067 0.000124063 0.000059598 + 8 1 0.000080272 0.000073793 0.000010063 + 9 1 -0.000028208 0.000015699 -0.000039576 + 10 1 -0.000412181 0.000652841 0.000246737 + 11 53 0.000998733 -0.000446860 0.000308843 + 12 6 -0.001134576 0.000649318 -0.000838599 + 13 8 0.000169124 -0.000439053 0.000847626 + 14 8 0.000487865 -0.000422817 -0.000018145 + 15 6 -0.001047726 -0.000179594 -0.000629663 + 16 6 -0.000122521 -0.000049994 -0.000110003 + 17 6 -0.000203698 -0.000092419 -0.000154353 + 18 6 -0.000151486 0.000252837 -0.000042509 + 19 6 0.000071976 -0.000018841 -0.000248140 + 20 6 -0.000064608 -0.000054056 0.000000410 + 21 1 -0.000020345 0.000072464 -0.000026820 + 22 6 -0.000061869 -0.000101392 0.000042625 + 23 1 -0.000123580 -0.000006819 0.000029055 + 24 6 0.000106568 0.000076613 0.000054184 + 25 1 0.000021615 0.000019804 -0.000028410 + 26 1 0.000016838 0.000032119 0.000050330 + 27 1 -0.000012825 0.000005956 -0.000006396 + 28 6 0.000062540 0.000281467 0.000110830 + 29 6 -0.000008471 -0.000388506 0.000184846 + 30 6 -0.000046196 0.000044178 0.000092244 + 31 6 0.000084559 0.000000016 -0.000114497 + 32 6 0.000036034 -0.000262442 0.000204978 + 33 6 0.000090448 -0.000007940 -0.000006462 + 34 1 -0.000012962 0.000030067 -0.000041656 + 35 1 0.000212022 -0.000019553 -0.000109179 + 36 1 0.000033854 -0.000102373 -0.000006759 + 37 1 -0.000032544 -0.000069823 0.000016881 + 38 16 0.000413878 0.000285593 0.000112071 + 39 1 0.000091850 0.000396664 0.000244840 + 40 6 -0.000232625 -0.000519091 0.000251209 + 41 1 -0.000019813 0.000341882 -0.000049242 + 42 1 0.000113537 0.000255284 -0.000075516 + 43 1 -0.000029909 0.000159896 -0.000163274 + 44 16 -0.000924431 0.000678955 0.001495908 + 45 6 0.002211079 -0.001636515 -0.000915207 + 46 6 -0.000365779 0.000198669 0.000158900 + 47 6 -0.000328137 0.000295330 -0.000172216 + 48 6 0.000040048 0.000095573 -0.000004010 + 49 1 -0.000022854 -0.000065030 -0.000081723 + 50 6 -0.000702089 0.000402927 -0.000274898 + 51 1 0.000010245 -0.000003018 0.000032262 + 52 6 -0.000169099 -0.000411563 -0.000066490 + 53 1 -0.000016346 0.000072515 -0.000000297 + 54 1 0.000050142 0.000004163 -0.000075863 + 55 6 -0.000072583 -0.000485116 0.000369901 + 56 1 0.000000194 0.000009337 0.000020276 + 57 1 0.000181113 -0.000013853 -0.000203591 + 58 1 -0.000079767 0.000175645 -0.000012520 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002211079 RMS 0.000386680 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006090997 RMS 0.000526548 + Search for a local minimum. + Step number 53 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 47 50 51 52 53 + DE= -1.81D-04 DEPred=-2.62D-04 R= 6.89D-01 + TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 6.5652D-01 6.7412D-01 + Trust test= 6.89D-01 RLast= 2.25D-01 DXMaxT set to 6.57D-01 + ITU= 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 + ITU= -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 + ITU= -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00004 0.00066 0.00165 0.00352 0.00524 + Eigenvalues --- 0.00720 0.00919 0.01217 0.01436 0.01561 + Eigenvalues --- 0.01651 0.01693 0.01758 0.01761 0.01775 + Eigenvalues --- 0.01783 0.01803 0.01836 0.01850 0.01881 + Eigenvalues --- 0.02029 0.02078 0.02098 0.02106 0.02233 + Eigenvalues --- 0.02276 0.02286 0.02379 0.02386 0.02426 + Eigenvalues --- 0.02511 0.02540 0.02573 0.02583 0.02594 + Eigenvalues --- 0.02671 0.02711 0.02754 0.02775 0.02867 + Eigenvalues --- 0.02875 0.02909 0.02930 0.03085 0.03293 + Eigenvalues --- 0.03650 0.04237 0.05243 0.05583 0.05614 + Eigenvalues --- 0.05741 0.05778 0.06054 0.07478 0.08967 + Eigenvalues --- 0.09916 0.10362 0.10740 0.11065 0.11229 + Eigenvalues --- 0.11328 0.11358 0.11369 0.11537 0.11770 + Eigenvalues --- 0.11785 0.11936 0.12073 0.12109 0.12162 + Eigenvalues --- 0.12198 0.12253 0.12430 0.12557 0.12592 + Eigenvalues --- 0.12696 0.13014 0.14268 0.14332 0.14484 + Eigenvalues --- 0.14554 0.14749 0.14854 0.15533 0.16949 + Eigenvalues --- 0.17150 0.17464 0.18042 0.18230 0.18581 + Eigenvalues --- 0.18899 0.19145 0.19338 0.19366 0.19380 + Eigenvalues --- 0.19521 0.19555 0.19716 0.19858 0.20697 + Eigenvalues --- 0.21231 0.21838 0.22072 0.23323 0.24154 + Eigenvalues --- 0.25389 0.26047 0.26962 0.28022 0.28657 + Eigenvalues --- 0.28874 0.30791 0.31621 0.32426 0.33062 + Eigenvalues --- 0.33399 0.33756 0.33971 0.34174 0.34529 + Eigenvalues --- 0.34655 0.34692 0.35459 0.35708 0.35759 + Eigenvalues --- 0.35809 0.35948 0.36018 0.36020 0.36034 + Eigenvalues --- 0.36090 0.36132 0.36153 0.36241 0.36278 + Eigenvalues --- 0.36318 0.36469 0.36658 0.36855 0.37294 + Eigenvalues --- 0.38284 0.39273 0.40188 0.41504 0.41876 + Eigenvalues --- 0.42125 0.42262 0.42437 0.42960 0.44428 + Eigenvalues --- 0.46495 0.47039 0.47130 0.47663 0.47819 + Eigenvalues --- 0.47914 0.48047 0.48346 0.50560 0.51081 + Eigenvalues --- 0.51616 0.51798 0.54130 0.58584 0.65327 + Eigenvalues --- 0.76613 0.82539 1.91509 + Eigenvalue 1 is 3.55D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 0.41543 0.40993 0.40792 0.40500 0.40242 + D104 R14 D37 D131 D133 + 1 0.39950 -0.05704 -0.01680 -0.01675 -0.01654 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 + RFO step: Lambda=-2.82455852D-04. + DidBck=F Rises=F RFO-DIIS coefs: 1.32993 -0.58966 0.15947 0.37726 -1.15850 + RFO-DIIS coefs: 0.88150 + Iteration 1 RMS(Cart)= 0.06202295 RMS(Int)= 0.00041631 + Iteration 2 RMS(Cart)= 0.00115855 RMS(Int)= 0.00005322 + Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00005322 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62843 -0.00042 -0.00018 -0.00040 -0.00057 2.62785 + R2 2.62670 -0.00005 0.00052 -0.00084 -0.00032 2.62639 + R3 2.04820 0.00013 -0.00021 0.00019 -0.00002 2.04817 + R4 2.62218 0.00033 0.00043 -0.00029 0.00014 2.62232 + R5 2.04868 0.00001 0.00001 0.00001 0.00001 2.04869 + R6 2.63628 -0.00008 -0.00059 0.00073 0.00014 2.63642 + R7 2.04807 -0.00004 0.00019 -0.00017 0.00002 2.04809 + R8 2.62271 -0.00017 0.00016 0.00004 0.00020 2.62291 + R9 2.87741 -0.00002 0.00096 -0.00008 0.00088 2.87829 + R10 2.61539 0.00068 -0.00098 0.00110 0.00012 2.61551 + R11 4.03846 -0.00025 0.00124 -0.00079 0.00045 4.03891 + R12 2.04325 0.00069 -0.00037 0.00017 -0.00020 2.04305 + R13 3.98691 0.00058 -0.00103 0.00126 0.00023 3.98714 + R14 8.54861 -0.00070 -0.06288 0.00656 -0.05632 8.49229 + R15 2.40226 -0.00095 -0.00039 -0.00101 -0.00140 2.40086 + R16 2.32670 0.00060 0.00012 0.00059 0.00070 2.32741 + R17 2.52868 -0.00009 0.00028 -0.00003 0.00026 2.52894 + R18 2.05361 0.00032 -0.00065 0.00114 0.00049 2.05410 + R19 2.80695 0.00021 -0.00027 0.00003 -0.00025 2.80671 + R20 3.36407 -0.00047 0.00009 0.00048 0.00057 3.36463 + R21 2.63912 0.00032 -0.00009 0.00032 0.00022 2.63935 + R22 2.63721 -0.00014 0.00054 0.00009 0.00063 2.63784 + R23 2.62328 0.00001 0.00012 -0.00011 0.00000 2.62329 + R24 2.04936 -0.00001 -0.00001 -0.00001 -0.00003 2.04933 + R25 2.62678 -0.00003 -0.00022 0.00002 -0.00019 2.62658 + R26 2.04967 -0.00008 0.00034 0.00002 0.00036 2.05004 + R27 2.63189 0.00006 -0.00004 -0.00005 -0.00008 2.63181 + R28 2.04924 0.00000 0.00001 0.00001 0.00002 2.04925 + R29 2.62753 -0.00004 0.00014 -0.00001 0.00013 2.62765 + R30 2.04931 0.00005 0.00001 0.00004 0.00005 2.04935 + R31 2.04945 0.00001 0.00000 -0.00003 -0.00002 2.04942 + R32 2.62892 -0.00011 -0.00004 -0.00008 -0.00012 2.62879 + R33 2.62795 0.00002 0.00027 -0.00028 -0.00001 2.62794 + R34 2.04927 0.00004 0.00008 -0.00010 -0.00002 2.04925 + R35 2.63395 -0.00000 0.00037 0.00004 0.00041 2.63436 + R36 3.37425 -0.00002 0.00022 0.00025 0.00047 3.37472 + R37 2.62217 -0.00006 0.00016 -0.00002 0.00014 2.62232 + R38 2.04945 0.00018 0.00026 -0.00023 0.00003 2.04948 + R39 2.64110 0.00009 -0.00004 0.00009 0.00004 2.64115 + R40 2.05153 -0.00001 0.00000 0.00001 0.00002 2.05154 + R41 2.63590 0.00007 -0.00017 0.00013 -0.00003 2.63587 + R42 2.84179 0.00016 -0.00020 0.00015 -0.00005 2.84174 + R43 2.05123 0.00002 -0.00004 0.00001 -0.00003 2.05119 + R44 2.06854 0.00034 0.00002 0.00034 0.00036 2.06891 + R45 2.06463 -0.00018 0.00001 -0.00022 -0.00020 2.06443 + R46 2.06518 -0.00020 -0.00002 -0.00016 -0.00017 2.06501 + R47 3.34442 -0.00069 0.00166 -0.00242 -0.00076 3.34366 + R48 2.65975 -0.00042 0.00116 -0.00061 0.00055 2.66030 + R49 2.65822 0.00004 -0.00126 0.00030 -0.00097 2.65725 + R50 2.62931 -0.00008 -0.00039 -0.00057 -0.00096 2.62834 + R51 2.05148 0.00009 -0.00023 0.00004 -0.00018 2.05130 + R52 2.62839 -0.00025 0.00090 -0.00029 0.00061 2.62900 + R53 2.05188 -0.00001 0.00014 -0.00008 0.00006 2.05194 + R54 2.63581 -0.00001 0.00115 -0.00033 0.00082 2.63662 + R55 2.05486 -0.00007 -0.00001 0.00005 0.00004 2.05490 + R56 2.63803 0.00057 -0.00144 0.00011 -0.00133 2.63670 + R57 2.05540 -0.00007 -0.00002 -0.00013 -0.00015 2.05525 + R58 2.84562 0.00025 -0.00044 0.00019 -0.00025 2.84537 + R59 2.07083 0.00002 -0.00031 -0.00005 -0.00036 2.07047 + R60 2.06813 -0.00027 0.00139 -0.00061 0.00078 2.06891 + R61 2.06578 -0.00019 -0.00005 -0.00040 -0.00045 2.06533 + A1 2.09897 0.00001 0.00029 -0.00058 -0.00031 2.09866 + A2 2.10327 0.00004 -0.00043 0.00080 0.00037 2.10364 + A3 2.08092 -0.00005 0.00016 -0.00023 -0.00007 2.08085 + A4 2.09436 -0.00000 -0.00005 -0.00040 -0.00047 2.09389 + A5 2.09497 -0.00003 0.00006 0.00020 0.00026 2.09523 + A6 2.09386 0.00003 0.00000 0.00020 0.00021 2.09406 + A7 2.11156 0.00008 -0.00034 0.00106 0.00070 2.11226 + A8 2.11169 -0.00001 0.00102 -0.00030 0.00073 2.11241 + A9 2.05993 -0.00007 -0.00067 -0.00076 -0.00142 2.05851 + A10 2.04851 0.00005 0.00034 -0.00031 -0.00000 2.04851 + A11 2.10746 0.00010 -0.00001 -0.00083 -0.00084 2.10662 + A12 2.12721 -0.00015 -0.00032 0.00115 0.00084 2.12805 + A13 2.14755 -0.00023 0.00035 -0.00151 -0.00118 2.14637 + A14 2.03708 0.00073 -0.00257 0.00540 0.00283 2.03992 + A15 2.09855 -0.00049 0.00221 -0.00390 -0.00169 2.09686 + A16 2.06530 0.00009 -0.00041 0.00179 0.00135 2.06665 + A17 2.09868 -0.00048 0.00026 -0.00155 -0.00130 2.09739 + A18 2.11888 0.00039 0.00013 -0.00027 -0.00014 2.11874 + A19 1.64383 -0.00178 -0.01175 0.01549 0.00347 1.64730 + A20 1.78906 -0.00293 -0.01762 0.00130 -0.01658 1.77249 + A21 0.94648 0.00069 0.01537 0.00486 0.02009 0.96657 + A22 1.99391 0.00007 -0.00022 0.00125 0.00103 1.99494 + A23 2.07341 0.00015 -0.00022 -0.00029 -0.00051 2.07291 + A24 2.21583 -0.00022 0.00043 -0.00095 -0.00052 2.21532 + A25 2.19552 -0.00039 -0.00156 -0.00183 -0.00336 2.19216 + A26 1.95475 0.00043 0.00256 -0.00043 0.00217 1.95692 + A27 2.13042 -0.00001 -0.00060 0.00213 0.00157 2.13198 + A28 2.07924 0.00024 -0.00241 0.00154 -0.00087 2.07837 + A29 2.12951 -0.00030 0.00119 -0.00119 0.00001 2.12952 + A30 2.07427 0.00007 0.00123 -0.00040 0.00083 2.07510 + A31 2.11755 0.00051 0.00255 -0.00136 0.00119 2.11874 + A32 2.07996 -0.00038 -0.00223 0.00161 -0.00063 2.07933 + A33 2.08567 -0.00013 -0.00033 -0.00023 -0.00056 2.08511 + A34 2.09613 -0.00000 0.00009 0.00022 0.00030 2.09643 + A35 2.09317 0.00007 0.00025 -0.00036 -0.00011 2.09306 + A36 2.09386 -0.00007 -0.00034 0.00014 -0.00020 2.09366 + A37 2.09884 0.00013 0.00029 -0.00010 0.00019 2.09904 + A38 2.08701 -0.00008 -0.00028 0.00077 0.00049 2.08750 + A39 2.09731 -0.00005 -0.00001 -0.00068 -0.00069 2.09662 + A40 2.09835 0.00001 0.00009 -0.00002 0.00007 2.09841 + A41 2.08848 -0.00001 0.00001 -0.00014 -0.00013 2.08835 + A42 2.09636 -0.00001 -0.00010 0.00016 0.00006 2.09642 + A43 2.09549 0.00002 -0.00015 0.00028 0.00013 2.09562 + A44 2.08867 0.00000 0.00002 -0.00006 -0.00003 2.08864 + A45 2.09900 -0.00002 0.00012 -0.00022 -0.00010 2.09890 + A46 2.09181 -0.00003 0.00000 -0.00014 -0.00014 2.09167 + A47 2.09510 -0.00000 0.00001 -0.00002 -0.00001 2.09508 + A48 2.09627 0.00003 -0.00001 0.00016 0.00015 2.09642 + A49 2.09062 -0.00007 -0.00010 0.00041 0.00031 2.09093 + A50 2.09874 0.00004 0.00044 -0.00062 -0.00019 2.09855 + A51 2.09379 0.00003 -0.00033 0.00022 -0.00011 2.09368 + A52 2.09272 0.00003 -0.00025 -0.00016 -0.00042 2.09230 + A53 2.07837 0.00070 0.00025 0.00026 0.00051 2.07888 + A54 2.11162 -0.00073 -0.00004 -0.00007 -0.00011 2.11151 + A55 2.08949 0.00007 0.00023 -0.00011 0.00012 2.08962 + A56 2.10014 -0.00018 0.00031 0.00015 0.00046 2.10061 + A57 2.09353 0.00012 -0.00055 -0.00003 -0.00058 2.09296 + A58 2.11538 -0.00003 -0.00010 0.00020 0.00010 2.11548 + A59 2.08182 -0.00004 0.00006 -0.00018 -0.00012 2.08171 + A60 2.08591 0.00007 0.00003 -0.00001 0.00001 2.08592 + A61 2.06371 -0.00010 -0.00011 -0.00010 -0.00021 2.06349 + A62 2.10672 0.00026 0.00010 0.00011 0.00021 2.10692 + A63 2.11268 -0.00017 -0.00002 -0.00004 -0.00007 2.11261 + A64 2.11406 0.00010 0.00030 -0.00020 0.00010 2.11416 + A65 2.08152 -0.00005 -0.00020 0.00022 0.00002 2.08154 + A66 2.08753 -0.00005 -0.00010 -0.00001 -0.00011 2.08742 + A67 1.78156 -0.00093 0.00010 0.00004 0.00014 1.78170 + A68 1.92941 -0.00013 -0.00051 -0.00125 -0.00176 1.92766 + A69 1.94166 0.00005 0.00019 0.00018 0.00037 1.94203 + A70 1.94039 0.00010 0.00024 0.00100 0.00124 1.94163 + A71 1.87994 -0.00009 -0.00054 -0.00023 -0.00078 1.87917 + A72 1.87678 -0.00003 0.00014 -0.00054 -0.00040 1.87638 + A73 1.89327 0.00008 0.00047 0.00082 0.00129 1.89456 + A74 1.23584 -0.00609 0.02253 -0.00451 0.01803 1.25387 + A75 2.12041 0.00091 -0.00169 0.00265 0.00096 2.12137 + A76 2.13822 -0.00121 0.00214 -0.00339 -0.00125 2.13697 + A77 2.02451 0.00031 -0.00047 0.00080 0.00032 2.02483 + A78 2.12801 -0.00013 -0.00007 -0.00076 -0.00084 2.12718 + A79 2.07643 0.00005 -0.00042 0.00033 -0.00009 2.07634 + A80 2.07873 0.00009 0.00049 0.00042 0.00091 2.07964 + A81 2.12618 -0.00007 0.00068 -0.00033 0.00034 2.12652 + A82 2.07637 0.00006 0.00049 -0.00007 0.00042 2.07680 + A83 2.08062 0.00001 -0.00118 0.00040 -0.00077 2.07985 + A84 2.12107 0.00008 0.00015 0.00042 0.00057 2.12164 + A85 2.07802 -0.00003 0.00010 -0.00000 0.00010 2.07812 + A86 2.08406 -0.00005 -0.00025 -0.00043 -0.00067 2.08339 + A87 2.12317 -0.00015 -0.00000 -0.00045 -0.00046 2.12272 + A88 2.07702 0.00003 -0.00042 0.00044 0.00002 2.07704 + A89 2.08299 0.00012 0.00042 0.00001 0.00044 2.08343 + A90 2.04323 -0.00004 -0.00021 0.00028 0.00007 2.04330 + A91 2.12432 -0.00022 -0.00212 -0.00059 -0.00271 2.12161 + A92 2.11562 0.00026 0.00232 0.00030 0.00263 2.11825 + A93 1.94061 0.00004 -0.00012 -0.00026 -0.00038 1.94023 + A94 1.94579 -0.00012 -0.00087 -0.00023 -0.00111 1.94468 + A95 1.94081 0.00001 0.00024 0.00028 0.00052 1.94133 + A96 1.87068 0.00003 0.00180 -0.00053 0.00127 1.87195 + A97 1.87758 0.00002 0.00004 0.00085 0.00089 1.87847 + A98 1.88518 0.00003 -0.00103 -0.00010 -0.00113 1.88405 + D1 -0.00617 -0.00009 0.00473 0.00159 0.00633 0.00016 + D2 3.13573 -0.00011 0.00360 -0.00107 0.00254 3.13827 + D3 -3.13931 0.00004 0.00330 0.00402 0.00733 -3.13198 + D4 0.00260 0.00002 0.00217 0.00136 0.00354 0.00614 + D5 0.00205 0.00012 -0.00097 0.00127 0.00029 0.00234 + D6 -3.11283 0.00010 0.00135 0.00247 0.00382 -3.10901 + D7 3.13529 -0.00000 0.00043 -0.00113 -0.00069 3.13460 + D8 0.02041 -0.00002 0.00276 0.00008 0.00284 0.02325 + D9 -0.00143 0.00001 -0.00269 -0.00165 -0.00434 -0.00577 + D10 -3.13857 0.00007 -0.00371 -0.00278 -0.00650 3.13812 + D11 3.13985 0.00003 -0.00157 0.00101 -0.00055 3.13930 + D12 0.00271 0.00008 -0.00259 -0.00012 -0.00271 -0.00000 + D13 0.01266 0.00003 -0.00300 -0.00115 -0.00415 0.00851 + D14 -3.12698 0.00022 -0.00433 -0.00309 -0.00742 -3.13440 + D15 -3.13325 -0.00002 -0.00200 -0.00005 -0.00205 -3.13530 + D16 0.01029 0.00016 -0.00333 -0.00199 -0.00532 0.00497 + D17 -0.01723 0.00001 0.00698 0.00422 0.01119 -0.00604 + D18 3.12179 -0.00029 0.00124 0.00290 0.00412 3.12590 + D19 3.12238 -0.00018 0.00832 0.00618 0.01451 3.13689 + D20 -0.02178 -0.00048 0.00259 0.00486 0.00743 -0.01435 + D21 3.10704 -0.00027 0.00705 0.00017 0.00722 3.11426 + D22 -0.02680 -0.00029 0.00753 -0.00186 0.00567 -0.02113 + D23 -0.03251 -0.00008 0.00566 -0.00186 0.00380 -0.02871 + D24 3.11683 -0.00010 0.00614 -0.00389 0.00225 3.11908 + D25 0.01003 -0.00009 -0.00505 -0.00428 -0.00933 0.00070 + D26 3.12458 -0.00008 -0.00741 -0.00552 -0.01292 3.11166 + D27 -3.12890 0.00023 0.00091 -0.00293 -0.00204 -3.13094 + D28 -0.01435 0.00023 -0.00145 -0.00417 -0.00563 -0.01998 + D29 -3.02822 -0.00077 -0.01744 -0.00835 -0.02582 -3.05404 + D30 -2.08121 -0.00025 -0.00355 -0.00003 -0.00356 -2.08477 + D31 0.11088 -0.00106 -0.02303 -0.00963 -0.03268 0.07820 + D32 1.05788 -0.00055 -0.00914 -0.00131 -0.01042 1.04746 + D33 -1.48074 -0.00037 0.01614 0.00671 0.02306 -1.45768 + D34 1.73586 -0.00085 0.00824 0.00856 0.01707 1.75293 + D35 3.01508 0.00203 0.03081 0.01669 0.04723 3.06231 + D36 -0.05151 0.00154 0.02291 0.01854 0.04124 -0.01027 + D37 0.02937 0.00041 -0.00091 -0.01521 -0.01659 0.01279 + D38 1.53245 0.00052 -0.00040 0.00469 0.00476 1.53721 + D39 3.09931 -0.00027 -0.01746 0.00939 -0.00809 3.09122 + D40 -0.06177 0.00023 -0.01616 0.00645 -0.00974 -0.07151 + D41 -0.12435 0.00027 -0.00881 0.00724 -0.00155 -0.12590 + D42 2.99775 0.00077 -0.00751 0.00429 -0.00319 2.99456 + D43 2.30214 0.00013 0.01853 0.00039 0.01891 2.32105 + D44 -0.84340 0.00016 0.01825 0.00471 0.02296 -0.82044 + D45 -0.82059 -0.00035 0.01726 0.00325 0.02051 -0.80008 + D46 2.31706 -0.00032 0.01698 0.00757 0.02456 2.34162 + D47 2.59091 -0.00161 -0.00078 -0.01249 -0.01327 2.57765 + D48 -0.57012 -0.00111 0.00049 -0.01541 -0.01492 -0.58504 + D49 -3.13143 0.00002 -0.00020 0.00442 0.00423 -3.12720 + D50 0.00264 -0.00001 -0.00042 0.00344 0.00302 0.00566 + D51 0.01412 -0.00001 0.00009 0.00008 0.00017 0.01429 + D52 -3.13500 -0.00004 -0.00013 -0.00090 -0.00103 -3.13603 + D53 3.13396 0.00001 -0.00053 -0.00363 -0.00415 3.12981 + D54 -0.01602 -0.00007 0.00025 -0.00412 -0.00387 -0.01989 + D55 -0.01150 0.00004 -0.00080 0.00061 -0.00019 -0.01168 + D56 3.12170 -0.00004 -0.00001 0.00011 0.00010 3.12180 + D57 -0.01027 -0.00002 0.00044 -0.00027 0.00017 -0.01011 + D58 3.13295 -0.00003 0.00050 -0.00075 -0.00025 3.13269 + D59 3.13885 0.00001 0.00066 0.00071 0.00137 3.14022 + D60 -0.00112 -0.00000 0.00072 0.00023 0.00095 -0.00017 + D61 0.00500 -0.00006 0.00097 -0.00111 -0.00013 0.00486 + D62 3.13935 -0.00004 0.00032 -0.00076 -0.00044 3.13891 + D63 -3.12815 0.00002 0.00019 -0.00061 -0.00043 -3.12858 + D64 0.00620 0.00004 -0.00047 -0.00027 -0.00073 0.00547 + D65 0.00368 0.00000 -0.00027 -0.00023 -0.00049 0.00319 + D66 -3.13487 0.00001 -0.00017 -0.00010 -0.00027 -3.13514 + D67 -3.13954 0.00002 -0.00033 0.00026 -0.00007 -3.13961 + D68 0.00509 0.00002 -0.00023 0.00038 0.00015 0.00524 + D69 -0.00103 0.00004 -0.00044 0.00091 0.00047 -0.00056 + D70 3.13752 0.00003 -0.00054 0.00079 0.00025 3.13777 + D71 -3.13535 0.00002 0.00022 0.00056 0.00078 -3.13456 + D72 0.00321 0.00001 0.00012 0.00044 0.00056 0.00377 + D73 0.00468 -0.00001 -0.00038 0.00101 0.00063 0.00531 + D74 3.11349 0.00005 -0.00182 0.00184 0.00002 3.11351 + D75 3.13709 -0.00003 0.00020 0.00125 0.00145 3.13854 + D76 -0.03728 0.00003 -0.00124 0.00208 0.00084 -0.03644 + D77 0.01709 0.00003 0.00084 -0.00074 0.00010 0.01719 + D78 -3.13751 -0.00001 0.00130 -0.00047 0.00084 -3.13668 + D79 -3.11535 0.00005 0.00025 -0.00097 -0.00072 -3.11607 + D80 0.01323 0.00001 0.00071 -0.00069 0.00002 0.01325 + D81 -0.02478 0.00002 -0.00058 0.00039 -0.00019 -0.02497 + D82 3.12277 0.00004 -0.00036 -0.00233 -0.00270 3.12007 + D83 -3.13296 -0.00007 0.00088 -0.00047 0.00041 -3.13254 + D84 0.01459 -0.00005 0.00109 -0.00319 -0.00209 0.01250 + D85 2.17969 -0.00031 0.02071 -0.03749 -0.01679 2.16290 + D86 -0.99505 -0.00024 0.01925 -0.03666 -0.01741 -1.01246 + D87 0.02374 -0.00005 0.00112 -0.00210 -0.00098 0.02276 + D88 -3.13036 0.00001 -0.00014 -0.00133 -0.00147 -3.13182 + D89 -3.12379 -0.00007 0.00091 0.00062 0.00152 -3.12227 + D90 0.00530 -0.00002 -0.00035 0.00138 0.00103 0.00633 + D91 -0.00236 0.00007 -0.00067 0.00234 0.00167 -0.00069 + D92 -3.13019 0.00019 0.00215 0.00470 0.00685 -3.12333 + D93 -3.13142 0.00001 0.00059 0.00157 0.00216 -3.12926 + D94 0.02394 0.00013 0.00341 0.00394 0.00735 0.03128 + D95 -0.01816 -0.00005 -0.00032 -0.00091 -0.00123 -0.01938 + D96 3.13649 -0.00001 -0.00078 -0.00119 -0.00197 3.13452 + D97 3.10962 -0.00017 -0.00315 -0.00328 -0.00642 3.10319 + D98 -0.01892 -0.00013 -0.00361 -0.00356 -0.00717 -0.02609 + D99 1.52053 -0.00005 0.00267 -0.02154 -0.01887 1.50166 + D100 -2.67475 -0.00021 0.00178 -0.02254 -0.02076 -2.69551 + D101 -0.56259 -0.00000 0.00268 -0.02069 -0.01801 -0.58060 + D102 -1.60690 0.00007 0.00557 -0.01911 -0.01354 -1.62045 + D103 0.48100 -0.00009 0.00468 -0.02011 -0.01544 0.46557 + D104 2.59316 0.00012 0.00557 -0.01826 -0.01268 2.58048 + D105 1.05192 -0.00021 0.02108 0.00084 0.02192 1.07383 + D106 -2.09993 0.00079 0.01894 0.00794 0.02687 -2.07305 + D107 3.11504 0.00091 -0.00084 0.00432 0.00350 3.11854 + D108 -0.02098 0.00068 -0.00053 0.00613 0.00562 -0.01537 + D109 -0.01693 -0.00002 0.00117 -0.00231 -0.00114 -0.01807 + D110 3.13023 -0.00025 0.00148 -0.00050 0.00097 3.13120 + D111 -3.11535 -0.00103 -0.00045 -0.00576 -0.00619 -3.12155 + D112 0.02119 -0.00071 -0.00214 -0.00504 -0.00717 0.01402 + D113 0.01651 -0.00008 -0.00247 0.00098 -0.00149 0.01502 + D114 -3.13013 0.00024 -0.00416 0.00170 -0.00246 -3.13260 + D115 0.00270 0.00015 0.00068 0.00249 0.00317 0.00587 + D116 3.13691 -0.00007 0.00046 0.00136 0.00182 3.13874 + D117 3.13872 0.00037 0.00036 0.00068 0.00105 3.13977 + D118 -0.01025 0.00016 0.00015 -0.00045 -0.00030 -0.01055 + D119 -0.00188 0.00005 0.00200 0.00022 0.00223 0.00035 + D120 -3.14158 0.00013 0.00077 -0.00043 0.00035 -3.14124 + D121 -3.13841 -0.00027 0.00369 -0.00050 0.00320 -3.13521 + D122 0.00508 -0.00019 0.00246 -0.00115 0.00132 0.00639 + D123 0.01238 -0.00017 -0.00123 -0.00117 -0.00241 0.00998 + D124 -3.12496 -0.00021 -0.00002 0.00040 0.00038 -3.12458 + D125 -3.12180 0.00004 -0.00101 -0.00004 -0.00106 -3.12286 + D126 0.02404 0.00001 0.00020 0.00153 0.00173 0.02577 + D127 -0.01280 0.00008 -0.00008 -0.00015 -0.00023 -0.01303 + D128 3.12457 0.00011 -0.00131 -0.00172 -0.00303 3.12154 + D129 3.12690 -0.00000 0.00115 0.00050 0.00166 3.12855 + D130 -0.01892 0.00003 -0.00007 -0.00107 -0.00114 -0.02006 + D131 1.83009 0.00004 0.02431 -0.01086 0.01345 1.84354 + D132 -2.36668 0.00002 0.02593 -0.01187 0.01406 -2.35262 + D133 -0.26172 -0.00001 0.02418 -0.01195 0.01223 -0.24949 + D134 -1.30708 0.00000 0.02558 -0.00922 0.01636 -1.29072 + D135 0.77934 -0.00002 0.02720 -0.01022 0.01697 0.79631 + D136 2.88430 -0.00005 0.02545 -0.01031 0.01514 2.89944 + Item Value Threshold Converged? + Maximum Force 0.006091 0.000450 NO + RMS Force 0.000527 0.000300 NO + Maximum Displacement 0.199478 0.001800 NO + RMS Displacement 0.062102 0.001200 NO + Predicted change in Energy=-1.339798D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.149645 -1.095142 2.599827 + 2 6 0 2.197443 -1.930147 2.972184 + 3 6 0 3.040772 -2.457819 2.004718 + 4 6 0 2.852723 -2.170183 0.652570 + 5 6 0 1.798971 -1.330505 0.319324 + 6 6 0 0.942662 -0.786220 1.260672 + 7 1 0 0.490908 -0.670890 3.348693 + 8 1 0 2.357850 -2.166536 4.017990 + 9 1 0 3.864562 -3.107786 2.275909 + 10 1 0 0.146359 -0.113005 0.975126 + 11 53 0 1.543342 -0.876713 -1.753544 + 12 6 0 3.777192 -2.760870 -0.404009 + 13 8 0 3.476860 -2.444665 -1.597295 + 14 8 0 4.708911 -3.480006 -0.041231 + 15 6 0 -0.022136 0.499287 -1.425534 + 16 6 0 -1.314062 0.186902 -1.269725 + 17 6 0 -2.288908 1.269708 -0.981345 + 18 6 0 -3.497588 1.364219 -1.674799 + 19 6 0 -1.987229 2.211088 0.004194 + 20 6 0 -4.381886 2.397231 -1.395589 + 21 1 0 -3.741769 0.633829 -2.438318 + 22 6 0 -2.876253 3.242367 0.283482 + 23 1 0 -1.057412 2.129070 0.556982 + 24 6 0 -4.074775 3.337381 -0.415082 + 25 1 0 -5.314510 2.468180 -1.944352 + 26 1 0 -2.633254 3.966992 1.052865 + 27 1 0 -4.770589 4.139689 -0.195304 + 28 6 0 -4.527496 -1.879286 -0.709292 + 29 6 0 -3.261110 -1.513154 -0.265032 + 30 6 0 -3.056943 -1.214095 1.081162 + 31 6 0 -4.126055 -1.254787 1.964887 + 32 6 0 -5.406107 -1.617490 1.536755 + 33 6 0 -5.585400 -1.938968 0.191360 + 34 1 0 -4.693470 -2.110392 -1.755717 + 35 1 0 -2.068752 -0.947163 1.439566 + 36 1 0 -3.960511 -1.011649 3.009909 + 37 1 0 -6.568877 -2.230137 -0.163866 + 38 16 0 -1.906799 -1.484480 -1.428729 + 39 1 0 0.323620 1.529153 -1.462485 + 40 6 0 -6.561595 -1.635324 2.498989 + 41 1 0 -7.014324 -0.641137 2.571465 + 42 1 0 -7.338534 -2.330446 2.172474 + 43 1 0 -6.237179 -1.922752 3.502112 + 44 16 0 2.027308 3.591065 -1.763387 + 45 6 0 2.231317 3.017970 -0.101856 + 46 6 0 3.265155 2.129199 0.248978 + 47 6 0 1.383434 3.421705 0.944742 + 48 6 0 3.448357 1.695446 1.557712 + 49 1 0 3.942082 1.778860 -0.523900 + 50 6 0 1.569492 2.981625 2.251327 + 51 1 0 0.564337 4.100298 0.726483 + 52 6 0 2.609560 2.115577 2.590478 + 53 1 0 4.260395 1.006300 1.777095 + 54 1 0 0.885686 3.322868 3.025162 + 55 6 0 2.820996 1.663074 4.010932 + 56 1 0 3.243530 2.467180 4.623563 + 57 1 0 1.878650 1.359610 4.478397 + 58 1 0 3.508706 0.814938 4.057895 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1219156 0.0727523 0.0651231 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5040.1460299672 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5040.0902893434 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5040.0811706088 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.20D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.74D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999996 0.000363 0.001211 0.002447 Ang= 0.32 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72471675. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 611. + Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 2877 267. + Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 611. + Iteration 1 A^-1*A deviation from orthogonality is 4.32D-15 for 4892 1186. + Error on total polarization charges = 0.06408 + SCF Done: E(RwB97XD) = -8986.06317582 A.U. after 16 cycles + NFock= 16 Conv=0.45D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.72 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000322579 -0.000527468 -0.000025916 + 2 6 -0.000145683 0.000375396 0.000120710 + 3 6 0.000036369 -0.000145438 -0.000376762 + 4 6 0.000334130 0.000111986 0.000210770 + 5 6 0.000244969 0.000255048 -0.000363762 + 6 6 0.000769806 0.000166911 0.000066607 + 7 1 -0.000064590 0.000070566 0.000039005 + 8 1 0.000124595 0.000076487 0.000008176 + 9 1 -0.000068411 0.000007239 0.000029278 + 10 1 -0.000653009 0.000616084 0.000158264 + 11 53 0.001198820 -0.001107315 0.000297458 + 12 6 -0.000992313 0.000339731 -0.000606773 + 13 8 -0.000204815 0.000420180 0.000433144 + 14 8 0.000437627 -0.000337734 0.000122084 + 15 6 -0.000610797 -0.000308074 -0.000753388 + 16 6 -0.000317899 0.000103946 -0.000003625 + 17 6 -0.000086621 -0.000011418 -0.000168053 + 18 6 -0.000133566 0.000208808 -0.000103214 + 19 6 0.000042237 -0.000076318 -0.000138007 + 20 6 -0.000046545 -0.000043994 0.000003382 + 21 1 0.000005214 0.000129860 -0.000020796 + 22 6 -0.000090408 -0.000062047 0.000091304 + 23 1 -0.000314003 -0.000026884 0.000054560 + 24 6 0.000088540 0.000023539 0.000056588 + 25 1 0.000034028 0.000017414 -0.000031045 + 26 1 0.000020768 0.000025641 0.000020914 + 27 1 -0.000011143 0.000009422 0.000008410 + 28 6 -0.000024571 0.000110845 0.000096929 + 29 6 0.000002182 -0.000225588 0.000342638 + 30 6 -0.000061074 -0.000053954 0.000058114 + 31 6 0.000087727 -0.000073357 -0.000114056 + 32 6 0.000090834 0.000033298 0.000057151 + 33 6 0.000091392 -0.000087025 0.000013808 + 34 1 -0.000002636 0.000050011 -0.000047443 + 35 1 0.000147510 0.000087764 -0.000246735 + 36 1 0.000039443 -0.000015277 -0.000029025 + 37 1 -0.000025858 0.000013421 -0.000023899 + 38 16 0.000647878 0.000319398 0.000306757 + 39 1 0.000362230 0.000134412 0.000489108 + 40 6 -0.000248005 -0.000384237 0.000116873 + 41 1 0.000016538 0.000237898 0.000009988 + 42 1 0.000086486 0.000130454 -0.000004249 + 43 1 -0.000012419 0.000062902 -0.000119510 + 44 16 -0.000914248 0.000756056 0.001188751 + 45 6 0.001540372 -0.002071851 -0.001125079 + 46 6 -0.000401551 0.000589326 -0.000005418 + 47 6 -0.000391031 0.000449762 0.000248438 + 48 6 0.000050915 0.000119319 0.000090153 + 49 1 -0.000089261 -0.000212481 -0.000143097 + 50 6 -0.000638129 0.000667235 -0.000309701 + 51 1 -0.000043180 -0.000063032 -0.000031967 + 52 6 0.000657518 -0.000996633 -0.000313163 + 53 1 -0.000025085 0.000057991 -0.000023206 + 54 1 0.000020162 0.000044115 -0.000028588 + 55 6 -0.000694183 -0.000133292 0.000519108 + 56 1 0.000009725 0.000025458 0.000149922 + 57 1 0.000448865 0.000037169 -0.000184895 + 58 1 -0.000003268 0.000078325 -0.000067021 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002071851 RMS 0.000386677 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004914191 RMS 0.000443143 + Search for a local minimum. + Step number 54 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 47 50 51 52 + 53 54 + DE= -1.12D-04 DEPred=-1.34D-04 R= 8.37D-01 + TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.1041D+00 4.2498D-01 + Trust test= 8.37D-01 RLast= 1.42D-01 DXMaxT set to 6.57D-01 + ITU= 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 + ITU= 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 + ITU= -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00004 0.00061 0.00133 0.00421 0.00532 + Eigenvalues --- 0.00760 0.00930 0.01408 0.01451 0.01583 + Eigenvalues --- 0.01644 0.01670 0.01762 0.01771 0.01782 + Eigenvalues --- 0.01801 0.01833 0.01850 0.01855 0.01881 + Eigenvalues --- 0.02040 0.02089 0.02098 0.02138 0.02235 + Eigenvalues --- 0.02261 0.02285 0.02377 0.02386 0.02435 + Eigenvalues --- 0.02527 0.02546 0.02575 0.02587 0.02601 + Eigenvalues --- 0.02670 0.02708 0.02743 0.02785 0.02870 + Eigenvalues --- 0.02882 0.02915 0.02931 0.03070 0.03342 + Eigenvalues --- 0.03764 0.03830 0.05376 0.05490 0.05632 + Eigenvalues --- 0.05635 0.05769 0.05890 0.07611 0.08945 + Eigenvalues --- 0.10034 0.10358 0.10740 0.11059 0.11240 + Eigenvalues --- 0.11329 0.11358 0.11367 0.11541 0.11776 + Eigenvalues --- 0.11790 0.11921 0.12066 0.12112 0.12139 + Eigenvalues --- 0.12198 0.12231 0.12378 0.12558 0.12601 + Eigenvalues --- 0.12691 0.12935 0.14227 0.14331 0.14388 + Eigenvalues --- 0.14518 0.14699 0.14866 0.15584 0.16930 + Eigenvalues --- 0.17159 0.17469 0.18035 0.18214 0.18588 + Eigenvalues --- 0.18831 0.19153 0.19324 0.19367 0.19382 + Eigenvalues --- 0.19521 0.19548 0.19718 0.19794 0.20644 + Eigenvalues --- 0.20861 0.21435 0.22866 0.23353 0.24387 + Eigenvalues --- 0.25588 0.26309 0.26975 0.28123 0.28618 + Eigenvalues --- 0.28992 0.31208 0.31795 0.32407 0.33366 + Eigenvalues --- 0.33679 0.33832 0.34171 0.34276 0.34513 + Eigenvalues --- 0.34651 0.34830 0.35495 0.35706 0.35752 + Eigenvalues --- 0.35819 0.35927 0.36010 0.36020 0.36046 + Eigenvalues --- 0.36089 0.36132 0.36153 0.36243 0.36285 + Eigenvalues --- 0.36316 0.36496 0.36671 0.36874 0.37335 + Eigenvalues --- 0.39074 0.39389 0.40476 0.41702 0.41944 + Eigenvalues --- 0.42175 0.42330 0.42428 0.42970 0.44646 + Eigenvalues --- 0.46565 0.47044 0.47216 0.47681 0.47825 + Eigenvalues --- 0.47904 0.48047 0.48632 0.50780 0.51085 + Eigenvalues --- 0.51655 0.51924 0.54254 0.58196 0.66002 + Eigenvalues --- 0.77960 0.87411 1.94006 + Eigenvalue 1 is 3.61D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 -0.41537 -0.40857 -0.40837 -0.40482 -0.40157 + D104 R14 D38 D37 D132 + 1 -0.39802 0.05896 0.02236 0.02195 0.02127 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 + RFO step: Lambda=-2.91833711D-04. + DidBck=T Rises=F RFO-DIIS coefs: 0.45224 1.15668 -2.00000 1.07389 0.83217 + RFO-DIIS coefs: -0.81998 0.30500 + Iteration 1 RMS(Cart)= 0.04018407 RMS(Int)= 0.00058728 + Iteration 2 RMS(Cart)= 0.00096494 RMS(Int)= 0.00006199 + Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00006199 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62785 -0.00002 0.00002 -0.00052 -0.00050 2.62735 + R2 2.62639 0.00004 0.00079 -0.00070 0.00010 2.62648 + R3 2.04817 0.00010 -0.00000 0.00008 0.00008 2.04825 + R4 2.62232 0.00037 0.00053 -0.00028 0.00026 2.62258 + R5 2.04869 0.00002 0.00001 0.00002 0.00004 2.04873 + R6 2.63642 -0.00026 -0.00071 0.00048 -0.00023 2.63619 + R7 2.04809 -0.00003 0.00010 -0.00014 -0.00003 2.04806 + R8 2.62291 -0.00094 -0.00023 0.00061 0.00038 2.62330 + R9 2.87829 -0.00048 -0.00046 0.00031 -0.00015 2.87814 + R10 2.61551 0.00049 -0.00079 0.00135 0.00056 2.61607 + R11 4.03891 -0.00049 0.00106 -0.00214 -0.00108 4.03783 + R12 2.04305 0.00079 -0.00006 0.00039 0.00032 2.04337 + R13 3.98714 0.00037 0.00041 0.00285 0.00326 3.99039 + R14 8.49229 -0.00079 0.00099 0.04123 0.04222 8.53451 + R15 2.40086 -0.00024 0.00025 -0.00108 -0.00083 2.40002 + R16 2.32741 0.00053 -0.00018 0.00083 0.00065 2.32805 + R17 2.52894 0.00009 -0.00015 -0.00034 -0.00049 2.52845 + R18 2.05410 0.00026 -0.00009 0.00120 0.00110 2.05521 + R19 2.80671 0.00026 0.00031 -0.00019 0.00012 2.80682 + R20 3.36463 -0.00072 -0.00018 0.00068 0.00050 3.36513 + R21 2.63935 0.00031 -0.00019 0.00026 0.00007 2.63942 + R22 2.63784 -0.00020 -0.00035 0.00015 -0.00020 2.63764 + R23 2.62329 0.00001 0.00013 -0.00001 0.00012 2.62341 + R24 2.04933 -0.00006 -0.00000 0.00005 0.00005 2.04938 + R25 2.62658 -0.00002 0.00010 -0.00005 0.00006 2.62664 + R26 2.05004 -0.00022 -0.00004 0.00009 0.00005 2.05009 + R27 2.63181 0.00004 0.00008 0.00001 0.00010 2.63190 + R28 2.04925 -0.00001 -0.00001 0.00002 0.00000 2.04926 + R29 2.62765 -0.00009 -0.00002 0.00002 -0.00000 2.62765 + R30 2.04935 0.00004 -0.00002 0.00008 0.00006 2.04942 + R31 2.04942 0.00001 0.00002 -0.00001 0.00001 2.04943 + R32 2.62879 -0.00007 -0.00002 -0.00037 -0.00039 2.62840 + R33 2.62794 -0.00005 0.00027 -0.00011 0.00016 2.62810 + R34 2.04925 0.00004 0.00006 -0.00005 0.00001 2.04926 + R35 2.63436 -0.00026 0.00006 0.00040 0.00046 2.63482 + R36 3.37472 -0.00008 0.00006 0.00055 0.00061 3.37533 + R37 2.62232 -0.00012 -0.00011 -0.00011 -0.00022 2.62209 + R38 2.04948 0.00008 0.00017 0.00018 0.00035 2.04983 + R39 2.64115 0.00010 0.00008 0.00031 0.00040 2.64154 + R40 2.05154 -0.00002 0.00002 0.00003 0.00005 2.05159 + R41 2.63587 0.00005 -0.00021 -0.00008 -0.00029 2.63558 + R42 2.84174 0.00011 -0.00010 0.00013 0.00003 2.84177 + R43 2.05119 0.00003 -0.00002 0.00000 -0.00002 2.05118 + R44 2.06891 0.00024 0.00001 0.00062 0.00063 2.06954 + R45 2.06443 -0.00012 -0.00011 -0.00038 -0.00048 2.06394 + R46 2.06501 -0.00013 0.00008 -0.00027 -0.00019 2.06482 + R47 3.34366 -0.00069 0.00123 -0.00213 -0.00090 3.34276 + R48 2.66030 -0.00052 -0.00059 -0.00033 -0.00092 2.65938 + R49 2.65725 0.00034 0.00037 -0.00010 0.00028 2.65753 + R50 2.62834 0.00012 0.00074 -0.00040 0.00033 2.62867 + R51 2.05130 0.00020 0.00010 -0.00000 0.00009 2.05139 + R52 2.62900 -0.00027 -0.00041 -0.00029 -0.00070 2.62830 + R53 2.05194 -0.00003 -0.00006 0.00009 0.00003 2.05197 + R54 2.63662 -0.00007 -0.00063 0.00006 -0.00056 2.63606 + R55 2.05490 -0.00007 -0.00014 0.00001 -0.00013 2.05477 + R56 2.63670 0.00088 0.00088 -0.00032 0.00056 2.63725 + R57 2.05525 -0.00000 0.00010 -0.00016 -0.00005 2.05520 + R58 2.84537 0.00036 -0.00024 0.00016 -0.00008 2.84530 + R59 2.07047 0.00009 0.00015 -0.00020 -0.00005 2.07042 + R60 2.06891 -0.00047 -0.00013 -0.00001 -0.00014 2.06877 + R61 2.06533 -0.00008 0.00058 -0.00072 -0.00015 2.06518 + A1 2.09866 0.00009 0.00053 -0.00000 0.00052 2.09918 + A2 2.10364 -0.00001 -0.00050 0.00037 -0.00013 2.10351 + A3 2.08085 -0.00009 -0.00001 -0.00040 -0.00041 2.08044 + A4 2.09389 0.00005 0.00009 -0.00058 -0.00050 2.09339 + A5 2.09523 -0.00004 -0.00002 0.00011 0.00010 2.09532 + A6 2.09406 -0.00001 -0.00006 0.00046 0.00039 2.09446 + A7 2.11226 -0.00030 -0.00085 0.00089 0.00003 2.11229 + A8 2.11241 0.00011 -0.00025 0.00022 -0.00002 2.11239 + A9 2.05851 0.00019 0.00110 -0.00111 -0.00001 2.05850 + A10 2.04851 0.00030 0.00069 0.00014 0.00082 2.04933 + A11 2.10662 0.00138 0.00191 -0.00257 -0.00066 2.10596 + A12 2.12805 -0.00168 -0.00259 0.00243 -0.00015 2.12790 + A13 2.14637 0.00028 0.00065 -0.00187 -0.00122 2.14515 + A14 2.03992 -0.00121 -0.00339 0.00351 0.00013 2.04005 + A15 2.09686 0.00093 0.00274 -0.00168 0.00107 2.09794 + A16 2.06665 -0.00043 -0.00109 0.00143 0.00033 2.06698 + A17 2.09739 -0.00015 0.00066 -0.00263 -0.00198 2.09541 + A18 2.11874 0.00058 0.00049 0.00115 0.00164 2.12038 + A19 1.64730 -0.00143 -0.01256 0.00951 -0.00279 1.64452 + A20 1.77249 -0.00165 -0.00368 -0.00935 -0.01373 1.75876 + A21 0.96657 -0.00035 -0.00324 -0.01772 -0.02119 0.94538 + A22 1.99494 -0.00095 -0.00155 0.00162 0.00007 1.99501 + A23 2.07291 0.00048 0.00034 -0.00016 0.00018 2.07309 + A24 2.21532 0.00047 0.00120 -0.00144 -0.00024 2.21507 + A25 2.19216 0.00025 0.00191 -0.00242 -0.00052 2.19164 + A26 1.95692 -0.00020 -0.00067 0.00063 -0.00006 1.95686 + A27 2.13198 -0.00002 -0.00134 0.00267 0.00131 2.13330 + A28 2.07837 0.00046 -0.00129 0.00156 0.00028 2.07864 + A29 2.12952 -0.00043 0.00279 -0.00168 0.00110 2.13063 + A30 2.07510 -0.00002 -0.00144 0.00014 -0.00130 2.07380 + A31 2.11874 0.00052 0.00045 0.00059 0.00105 2.11979 + A32 2.07933 -0.00036 -0.00075 -0.00051 -0.00125 2.07808 + A33 2.08511 -0.00016 0.00028 -0.00009 0.00020 2.08531 + A34 2.09643 -0.00001 -0.00024 -0.00002 -0.00026 2.09617 + A35 2.09306 0.00010 0.00021 -0.00009 0.00011 2.09317 + A36 2.09366 -0.00009 0.00003 0.00011 0.00015 2.09380 + A37 2.09904 0.00018 0.00005 0.00000 0.00005 2.09909 + A38 2.08750 -0.00014 -0.00068 0.00043 -0.00024 2.08726 + A39 2.09662 -0.00004 0.00063 -0.00046 0.00017 2.09679 + A40 2.09841 0.00003 0.00002 0.00008 0.00010 2.09851 + A41 2.08835 -0.00001 0.00007 -0.00015 -0.00008 2.08827 + A42 2.09642 -0.00002 -0.00009 0.00007 -0.00002 2.09640 + A43 2.09562 -0.00001 -0.00021 0.00010 -0.00011 2.09552 + A44 2.08864 0.00001 0.00009 0.00012 0.00021 2.08884 + A45 2.09890 -0.00000 0.00012 -0.00022 -0.00010 2.09880 + A46 2.09167 -0.00003 0.00009 -0.00006 0.00002 2.09170 + A47 2.09508 0.00001 -0.00006 -0.00009 -0.00015 2.09493 + A48 2.09642 0.00002 -0.00003 0.00015 0.00012 2.09655 + A49 2.09093 -0.00010 -0.00029 0.00023 -0.00006 2.09087 + A50 2.09855 0.00005 0.00045 -0.00059 -0.00015 2.09840 + A51 2.09368 0.00005 -0.00017 0.00037 0.00021 2.09389 + A52 2.09230 0.00014 0.00004 -0.00006 -0.00002 2.09228 + A53 2.07888 0.00053 0.00065 0.00160 0.00226 2.08114 + A54 2.11151 -0.00067 -0.00064 -0.00157 -0.00221 2.10930 + A55 2.08962 0.00003 0.00019 -0.00008 0.00012 2.08974 + A56 2.10061 -0.00025 -0.00030 -0.00038 -0.00068 2.09993 + A57 2.09296 0.00022 0.00009 0.00047 0.00056 2.09352 + A58 2.11548 -0.00004 -0.00021 0.00005 -0.00016 2.11532 + A59 2.08171 -0.00003 0.00011 -0.00010 0.00001 2.08171 + A60 2.08592 0.00007 0.00010 0.00005 0.00015 2.08608 + A61 2.06349 -0.00005 0.00005 -0.00007 -0.00002 2.06347 + A62 2.10692 0.00017 -0.00023 0.00014 -0.00010 2.10682 + A63 2.11261 -0.00011 0.00020 -0.00014 0.00006 2.11267 + A64 2.11416 0.00003 0.00020 -0.00003 0.00018 2.11433 + A65 2.08154 -0.00003 -0.00016 0.00002 -0.00014 2.08140 + A66 2.08742 -0.00000 -0.00005 0.00001 -0.00004 2.08739 + A67 1.78170 -0.00108 -0.00201 -0.00050 -0.00251 1.77920 + A68 1.92766 -0.00005 0.00034 -0.00196 -0.00162 1.92604 + A69 1.94203 0.00006 0.00010 0.00046 0.00057 1.94260 + A70 1.94163 -0.00000 -0.00050 0.00121 0.00072 1.94234 + A71 1.87917 -0.00004 0.00037 -0.00041 -0.00004 1.87913 + A72 1.87638 -0.00001 -0.00017 -0.00077 -0.00093 1.87545 + A73 1.89456 0.00003 -0.00014 0.00141 0.00127 1.89584 + A74 1.25387 -0.00491 -0.00164 0.00291 0.00127 1.25514 + A75 2.12137 0.00058 -0.00181 0.00345 0.00164 2.12302 + A76 2.13697 -0.00084 0.00164 -0.00404 -0.00239 2.13458 + A77 2.02483 0.00026 0.00013 0.00061 0.00075 2.02558 + A78 2.12718 0.00001 0.00030 -0.00096 -0.00066 2.12651 + A79 2.07634 0.00001 -0.00008 0.00058 0.00050 2.07685 + A80 2.07964 -0.00002 -0.00022 0.00036 0.00014 2.07978 + A81 2.12652 -0.00013 -0.00026 0.00016 -0.00011 2.12641 + A82 2.07680 0.00003 -0.00008 0.00025 0.00017 2.07697 + A83 2.07985 0.00010 0.00034 -0.00041 -0.00007 2.07979 + A84 2.12164 0.00003 -0.00043 0.00055 0.00011 2.12175 + A85 2.07812 -0.00002 0.00013 -0.00002 0.00010 2.07822 + A86 2.08339 -0.00000 0.00030 -0.00054 -0.00024 2.08315 + A87 2.12272 -0.00009 0.00007 -0.00058 -0.00051 2.12220 + A88 2.07704 0.00000 -0.00001 -0.00005 -0.00006 2.07698 + A89 2.08343 0.00009 -0.00006 0.00063 0.00057 2.08400 + A90 2.04330 -0.00007 0.00019 0.00020 0.00039 2.04369 + A91 2.12161 0.00033 0.00130 -0.00143 -0.00012 2.12150 + A92 2.11825 -0.00026 -0.00149 0.00121 -0.00026 2.11799 + A93 1.94023 0.00015 0.00067 0.00049 0.00116 1.94139 + A94 1.94468 0.00005 -0.00014 -0.00094 -0.00108 1.94360 + A95 1.94133 -0.00010 -0.00045 -0.00085 -0.00130 1.94003 + A96 1.87195 -0.00014 0.00009 0.00053 0.00063 1.87258 + A97 1.87847 -0.00002 -0.00058 0.00216 0.00158 1.88005 + A98 1.88405 0.00005 0.00040 -0.00129 -0.00089 1.88316 + D1 0.00016 -0.00020 -0.00181 0.00190 0.00009 0.00025 + D2 3.13827 -0.00014 -0.00028 -0.00174 -0.00202 3.13625 + D3 -3.13198 -0.00009 -0.00337 0.00578 0.00242 -3.12956 + D4 0.00614 -0.00003 -0.00184 0.00214 0.00031 0.00644 + D5 0.00234 0.00018 0.00020 0.00355 0.00376 0.00609 + D6 -3.10901 -0.00003 -0.00156 0.00545 0.00390 -3.10511 + D7 3.13460 0.00007 0.00174 -0.00028 0.00146 3.13606 + D8 0.02325 -0.00015 -0.00002 0.00162 0.00161 0.02486 + D9 -0.00577 0.00006 0.00111 -0.00374 -0.00264 -0.00841 + D10 3.13812 0.00015 0.00156 -0.00393 -0.00237 3.13575 + D11 3.13930 -0.00000 -0.00042 -0.00011 -0.00053 3.13877 + D12 -0.00000 0.00009 0.00003 -0.00029 -0.00025 -0.00026 + D13 0.00851 0.00009 0.00116 0.00005 0.00121 0.00973 + D14 -3.13440 0.00023 0.00158 0.00040 0.00198 -3.13242 + D15 -3.13530 0.00000 0.00071 0.00023 0.00095 -3.13435 + D16 0.00497 0.00014 0.00114 0.00058 0.00171 0.00669 + D17 -0.00604 -0.00011 -0.00288 0.00572 0.00285 -0.00319 + D18 3.12590 -0.00007 0.00069 0.00068 0.00140 3.12730 + D19 3.13689 -0.00025 -0.00329 0.00537 0.00207 3.13896 + D20 -0.01435 -0.00020 0.00027 0.00034 0.00063 -0.01373 + D21 3.11426 -0.00007 -0.00663 -0.01337 -0.02000 3.09426 + D22 -0.02113 -0.00027 -0.00552 -0.01488 -0.02041 -0.04154 + D23 -0.02871 0.00008 -0.00619 -0.01301 -0.01920 -0.04791 + D24 3.11908 -0.00013 -0.00509 -0.01452 -0.01961 3.09948 + D25 0.00070 -0.00003 0.00220 -0.00753 -0.00533 -0.00463 + D26 3.11166 0.00018 0.00397 -0.00952 -0.00555 3.10612 + D27 -3.13094 -0.00006 -0.00149 -0.00237 -0.00383 -3.13477 + D28 -0.01998 0.00015 0.00028 -0.00436 -0.00405 -0.02403 + D29 -3.05404 0.00011 0.00525 -0.00001 0.00513 -3.04891 + D30 -2.08477 -0.00045 -0.00067 -0.01581 -0.01638 -2.10115 + D31 0.07820 0.00014 0.00871 -0.00489 0.00371 0.08191 + D32 1.04746 -0.00041 0.00279 -0.02070 -0.01780 1.02967 + D33 -1.45768 -0.00015 -0.00886 0.00715 -0.00139 -1.45907 + D34 1.75293 -0.00054 -0.00765 -0.00724 -0.01456 1.73837 + D35 3.06231 0.00086 -0.01145 0.02407 0.01229 3.07459 + D36 -0.01027 0.00047 -0.01024 0.00968 -0.00089 -0.01116 + D37 0.01279 0.00143 0.00659 0.02126 0.02772 0.04051 + D38 1.53721 0.00074 -0.00632 0.03539 0.02920 1.56641 + D39 3.09122 -0.00015 -0.00172 -0.00463 -0.00635 3.08487 + D40 -0.07151 0.00024 0.00249 -0.00400 -0.00152 -0.07302 + D41 -0.12590 0.00026 -0.00301 0.01102 0.00802 -0.11788 + D42 2.99456 0.00066 0.00120 0.01165 0.01285 3.00741 + D43 2.32105 -0.00016 -0.00886 -0.00521 -0.01406 2.30699 + D44 -0.82044 -0.00021 -0.01145 -0.00199 -0.01343 -0.83387 + D45 -0.80008 -0.00054 -0.01297 -0.00579 -0.01876 -0.81884 + D46 2.34162 -0.00059 -0.01555 -0.00257 -0.01813 2.32349 + D47 2.57765 -0.00094 0.00182 -0.01648 -0.01466 2.56299 + D48 -0.58504 -0.00054 0.00601 -0.01584 -0.00983 -0.59487 + D49 -3.12720 -0.00002 -0.00206 0.00301 0.00095 -3.12625 + D50 0.00566 -0.00008 -0.00208 0.00236 0.00028 0.00594 + D51 0.01429 0.00003 0.00053 -0.00022 0.00031 0.01461 + D52 -3.13603 -0.00003 0.00051 -0.00086 -0.00035 -3.13639 + D53 3.12981 0.00007 0.00191 -0.00165 0.00026 3.13007 + D54 -0.01989 -0.00008 0.00236 -0.00499 -0.00263 -0.02252 + D55 -0.01168 0.00002 -0.00063 0.00151 0.00088 -0.01081 + D56 3.12180 -0.00012 -0.00017 -0.00184 -0.00201 3.11979 + D57 -0.01011 -0.00004 -0.00021 -0.00055 -0.00076 -0.01087 + D58 3.13269 -0.00005 -0.00011 -0.00119 -0.00129 3.13140 + D59 3.14022 0.00001 -0.00019 0.00010 -0.00009 3.14013 + D60 -0.00017 0.00000 -0.00009 -0.00054 -0.00063 -0.00079 + D61 0.00486 -0.00006 0.00040 -0.00203 -0.00163 0.00324 + D62 3.13891 -0.00005 0.00055 -0.00206 -0.00150 3.13741 + D63 -3.12858 0.00009 -0.00005 0.00133 0.00128 -3.12730 + D64 0.00547 0.00010 0.00010 0.00130 0.00140 0.00687 + D65 0.00319 0.00001 -0.00001 0.00003 0.00002 0.00321 + D66 -3.13514 0.00002 -0.00016 0.00055 0.00039 -3.13475 + D67 -3.13961 0.00001 -0.00012 0.00067 0.00055 -3.13906 + D68 0.00524 0.00003 -0.00026 0.00119 0.00093 0.00617 + D69 -0.00056 0.00004 -0.00008 0.00125 0.00118 0.00062 + D70 3.13777 0.00003 0.00006 0.00074 0.00080 3.13857 + D71 -3.13456 0.00003 -0.00023 0.00128 0.00105 -3.13351 + D72 0.00377 0.00002 -0.00009 0.00076 0.00067 0.00444 + D73 0.00531 -0.00003 -0.00017 -0.00113 -0.00130 0.00401 + D74 3.11351 0.00008 0.00184 -0.00219 -0.00035 3.11317 + D75 3.13854 -0.00007 -0.00125 0.00032 -0.00093 3.13761 + D76 -0.03644 0.00004 0.00075 -0.00073 0.00002 -0.03642 + D77 0.01719 0.00002 0.00029 0.00002 0.00031 0.01750 + D78 -3.13668 -0.00003 -0.00047 0.00095 0.00047 -3.13620 + D79 -3.11607 0.00006 0.00137 -0.00142 -0.00006 -3.11612 + D80 0.01325 0.00002 0.00061 -0.00049 0.00011 0.01336 + D81 -0.02497 0.00003 -0.00030 0.00227 0.00196 -0.02301 + D82 3.12007 0.00013 0.00245 -0.00159 0.00087 3.12094 + D83 -3.13254 -0.00010 -0.00237 0.00328 0.00091 -3.13163 + D84 0.01250 -0.00001 0.00038 -0.00058 -0.00019 0.01231 + D85 2.16290 -0.00005 0.01668 -0.04556 -0.02888 2.13402 + D86 -1.01246 0.00008 0.01872 -0.04660 -0.02787 -1.04033 + D87 0.02276 -0.00003 0.00067 -0.00233 -0.00167 0.02109 + D88 -3.13182 0.00003 0.00114 -0.00277 -0.00163 -3.13346 + D89 -3.12227 -0.00013 -0.00208 0.00151 -0.00057 -3.12284 + D90 0.00633 -0.00006 -0.00161 0.00106 -0.00054 0.00579 + D91 -0.00069 0.00003 -0.00054 0.00121 0.00067 -0.00002 + D92 -3.12333 0.00007 -0.00105 0.00517 0.00412 -3.11922 + D93 -3.12926 -0.00004 -0.00102 0.00166 0.00064 -3.12862 + D94 0.03128 0.00000 -0.00153 0.00561 0.00408 0.03537 + D95 -0.01938 -0.00002 0.00006 -0.00005 0.00001 -0.01937 + D96 3.13452 0.00003 0.00083 -0.00098 -0.00016 3.13437 + D97 3.10319 -0.00005 0.00057 -0.00402 -0.00345 3.09975 + D98 -0.02609 -0.00001 0.00133 -0.00495 -0.00361 -0.02970 + D99 1.50166 -0.00005 -0.01135 -0.03571 -0.04705 1.45460 + D100 -2.69551 -0.00009 -0.01059 -0.03721 -0.04780 -2.74331 + D101 -0.58060 -0.00000 -0.01104 -0.03425 -0.04529 -0.62589 + D102 -1.62045 -0.00001 -0.01187 -0.03164 -0.04351 -1.66396 + D103 0.46557 -0.00005 -0.01111 -0.03314 -0.04426 0.42131 + D104 2.58048 0.00004 -0.01156 -0.03018 -0.04174 2.53873 + D105 1.07383 -0.00015 -0.00833 -0.01119 -0.01951 1.05432 + D106 -2.07305 0.00035 -0.01228 -0.00778 -0.02006 -2.09311 + D107 3.11854 0.00040 -0.00464 0.00112 -0.00352 3.11503 + D108 -0.01537 0.00024 -0.00457 0.00299 -0.00156 -0.01693 + D109 -0.01807 -0.00006 -0.00092 -0.00207 -0.00300 -0.02107 + D110 3.13120 -0.00022 -0.00085 -0.00019 -0.00104 3.13016 + D111 -3.12155 -0.00047 0.00466 -0.00416 0.00052 -3.12103 + D112 0.01402 -0.00030 0.00487 -0.00442 0.00047 0.01449 + D113 0.01502 0.00000 0.00093 -0.00092 0.00000 0.01503 + D114 -3.13260 0.00017 0.00114 -0.00118 -0.00004 -3.13264 + D115 0.00587 0.00010 0.00058 0.00386 0.00444 0.01032 + D116 3.13874 -0.00005 -0.00079 0.00257 0.00178 3.14052 + D117 3.13977 0.00026 0.00051 0.00198 0.00249 -3.14093 + D118 -0.01055 0.00010 -0.00087 0.00069 -0.00018 -0.01073 + D119 0.00035 0.00001 -0.00060 0.00227 0.00168 0.00203 + D120 -3.14124 0.00007 0.00117 0.00025 0.00143 -3.13981 + D121 -3.13521 -0.00016 -0.00081 0.00253 0.00173 -3.13348 + D122 0.00639 -0.00010 0.00096 0.00051 0.00148 0.00787 + D123 0.00998 -0.00009 -0.00018 -0.00244 -0.00263 0.00735 + D124 -3.12458 -0.00018 -0.00570 0.00097 -0.00469 -3.12927 + D125 -3.12286 0.00007 0.00120 -0.00115 0.00004 -3.12282 + D126 0.02577 -0.00003 -0.00431 0.00227 -0.00202 0.02375 + D127 -0.01303 0.00003 0.00019 -0.00055 -0.00036 -0.01339 + D128 3.12154 0.00013 0.00563 -0.00397 0.00169 3.12323 + D129 3.12855 -0.00003 -0.00158 0.00147 -0.00012 3.12844 + D130 -0.02006 0.00007 0.00386 -0.00195 0.00194 -0.01812 + D131 1.84354 0.00006 0.01116 0.00624 0.01740 1.86094 + D132 -2.35262 0.00001 0.01164 0.00661 0.01825 -2.33437 + D133 -0.24949 0.00004 0.01175 0.00375 0.01549 -0.23400 + D134 -1.29072 -0.00004 0.00545 0.00980 0.01525 -1.27547 + D135 0.79631 -0.00008 0.00592 0.01018 0.01610 0.81241 + D136 2.89944 -0.00006 0.00603 0.00731 0.01334 2.91278 + Item Value Threshold Converged? + Maximum Force 0.004914 0.000450 NO + RMS Force 0.000443 0.000300 NO + Maximum Displacement 0.201299 0.001800 NO + RMS Displacement 0.040335 0.001200 NO + Predicted change in Energy=-9.154102D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.142818 -1.072862 2.585903 + 2 6 0 2.195684 -1.897459 2.966083 + 3 6 0 3.045986 -2.423455 2.003624 + 4 6 0 2.857748 -2.146792 0.649340 + 5 6 0 1.797561 -1.318424 0.307470 + 6 6 0 0.937160 -0.772475 1.244552 + 7 1 0 0.479743 -0.647991 3.330638 + 8 1 0 2.355782 -2.125419 4.013826 + 9 1 0 3.875356 -3.063752 2.280674 + 10 1 0 0.137999 -0.103831 0.955624 + 11 53 0 1.541148 -0.884229 -1.768907 + 12 6 0 3.788836 -2.738089 -0.400950 + 13 8 0 3.475300 -2.452067 -1.597981 + 14 8 0 4.738454 -3.429626 -0.029855 + 15 6 0 -0.029640 0.489949 -1.447620 + 16 6 0 -1.320029 0.173850 -1.288828 + 17 6 0 -2.297685 1.253556 -0.998036 + 18 6 0 -3.501277 1.355261 -1.699357 + 19 6 0 -2.002432 2.185362 -0.001658 + 20 6 0 -4.386642 2.386580 -1.416980 + 21 1 0 -3.740278 0.632379 -2.471644 + 22 6 0 -2.893168 3.214092 0.281699 + 23 1 0 -1.077440 2.096153 0.558121 + 24 6 0 -4.086171 3.317012 -0.425139 + 25 1 0 -5.314714 2.464071 -1.972539 + 26 1 0 -2.655953 3.930575 1.060501 + 27 1 0 -4.783140 4.117650 -0.202918 + 28 6 0 -4.525328 -1.864476 -0.681363 + 29 6 0 -3.244899 -1.529416 -0.253795 + 30 6 0 -3.011019 -1.259780 1.094031 + 31 6 0 -4.063921 -1.300716 1.996814 + 32 6 0 -5.357919 -1.632923 1.585506 + 33 6 0 -5.567357 -1.924151 0.237737 + 34 1 0 -4.714387 -2.071682 -1.728882 + 35 1 0 -2.011576 -1.016512 1.438363 + 36 1 0 -3.874760 -1.082043 3.043260 + 37 1 0 -6.562068 -2.191457 -0.104711 + 38 16 0 -1.909047 -1.499933 -1.439104 + 39 1 0 0.315472 1.520856 -1.478159 + 40 6 0 -6.496449 -1.646079 2.567844 + 41 1 0 -6.897416 -0.635545 2.699768 + 42 1 0 -7.312468 -2.283781 2.220956 + 43 1 0 -6.169982 -1.999798 3.548761 + 44 16 0 1.928257 3.615350 -1.744227 + 45 6 0 2.180998 3.033370 -0.093023 + 46 6 0 3.226764 2.147125 0.225399 + 47 6 0 1.359700 3.429792 0.977493 + 48 6 0 3.448382 1.711239 1.527653 + 49 1 0 3.883453 1.801759 -0.567001 + 50 6 0 1.581913 2.985003 2.276418 + 51 1 0 0.532743 4.106411 0.784087 + 52 6 0 2.635231 2.122636 2.583778 + 53 1 0 4.269204 1.025320 1.722769 + 54 1 0 0.916932 3.319500 3.069331 + 55 6 0 2.884891 1.663040 3.995683 + 56 1 0 3.304034 2.469665 4.607283 + 57 1 0 1.958192 1.336548 4.478489 + 58 1 0 3.588644 0.827298 4.019793 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1216109 0.0729653 0.0654556 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5042.1605056449 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5042.1046785533 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5042.0955791599 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.21D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.73D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999993 0.000629 -0.002598 -0.002674 Ang= 0.43 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72471675. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 4906. + Iteration 1 A*A^-1 deviation from orthogonality is 4.70D-15 for 3208 752. + Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 4906. + Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 4905 4800. + Error on total polarization charges = 0.06399 + SCF Done: E(RwB97XD) = -8986.06329515 A.U. after 16 cycles + NFock= 16 Conv=0.43D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000184914 -0.000234101 -0.000025142 + 2 6 0.000013124 0.000218671 0.000024201 + 3 6 0.000003471 -0.000056348 -0.000184315 + 4 6 0.000243599 0.000049998 0.000152473 + 5 6 0.000352142 0.000225056 0.000083872 + 6 6 0.000820133 0.000162274 -0.000041527 + 7 1 -0.000074817 0.000073519 0.000033790 + 8 1 0.000093733 0.000036549 -0.000015891 + 9 1 -0.000067122 -0.000007511 0.000018673 + 10 1 -0.000570986 0.000367929 -0.000041723 + 11 53 0.000631506 -0.000748690 0.000390748 + 12 6 -0.000641467 -0.000051209 -0.000284202 + 13 8 -0.000139025 0.000709171 -0.000039923 + 14 8 0.000108356 -0.000088468 0.000102134 + 15 6 -0.000195030 -0.000485634 -0.000447725 + 16 6 -0.000221485 -0.000135403 0.000064854 + 17 6 0.000076075 0.000023581 -0.000119949 + 18 6 -0.000076075 0.000074414 -0.000048419 + 19 6 -0.000021370 -0.000059840 0.000076859 + 20 6 -0.000005957 -0.000043642 -0.000021033 + 21 1 -0.000001620 0.000050215 0.000004004 + 22 6 -0.000098496 0.000004228 0.000068097 + 23 1 -0.000124827 0.000033915 -0.000027844 + 24 6 0.000073357 -0.000013147 0.000045193 + 25 1 0.000010051 0.000012003 0.000002838 + 26 1 0.000027701 0.000012126 -0.000011296 + 27 1 0.000004655 0.000009788 0.000008973 + 28 6 -0.000014725 -0.000030522 0.000017571 + 29 6 0.000099391 -0.000043398 0.000281871 + 30 6 -0.000048393 -0.000119941 0.000047248 + 31 6 0.000074608 -0.000118431 -0.000042851 + 32 6 0.000074436 0.000194550 -0.000088771 + 33 6 0.000033813 -0.000085586 0.000014226 + 34 1 0.000000268 0.000013542 0.000006669 + 35 1 -0.000216382 0.000165815 -0.000182196 + 36 1 0.000026302 0.000065462 -0.000040199 + 37 1 -0.000013319 0.000070859 -0.000022171 + 38 16 0.000370201 0.000335182 0.000081258 + 39 1 0.000118119 0.000165365 0.000143445 + 40 6 -0.000096383 -0.000017288 -0.000012005 + 41 1 0.000006479 0.000029861 0.000041650 + 42 1 0.000018328 -0.000022910 0.000054789 + 43 1 0.000016223 -0.000047589 -0.000031814 + 44 16 -0.000698218 0.000712714 0.000838073 + 45 6 0.001316211 -0.001686825 -0.001117447 + 46 6 -0.000139728 0.000573705 0.000058854 + 47 6 -0.000556798 0.000395575 0.000318951 + 48 6 -0.000170095 -0.000082892 0.000057792 + 49 1 -0.000042710 -0.000131895 -0.000123518 + 50 6 -0.000565387 0.000525018 -0.000259137 + 51 1 -0.000048861 -0.000088758 -0.000061205 + 52 6 0.000647182 -0.000858879 -0.000234541 + 53 1 -0.000001544 0.000033289 -0.000034464 + 54 1 0.000059606 0.000011251 0.000026993 + 55 6 -0.000810740 -0.000228305 0.000407921 + 56 1 -0.000002923 -0.000020265 0.000124845 + 57 1 0.000407586 0.000092811 -0.000071764 + 58 1 0.000122736 0.000059039 0.000032203 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001686825 RMS 0.000308736 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006332561 RMS 0.000491032 + Search for a local minimum. + Step number 55 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 47 50 51 52 + 53 54 55 + DE= -1.19D-04 DEPred=-9.15D-05 R= 1.30D+00 + TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.1041D+00 4.7241D-01 + Trust test= 1.30D+00 RLast= 1.57D-01 DXMaxT set to 6.57D-01 + ITU= 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 + ITU= 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 + ITU= 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00004 0.00070 0.00213 0.00416 0.00524 + Eigenvalues --- 0.00743 0.00935 0.01318 0.01435 0.01580 + Eigenvalues --- 0.01662 0.01705 0.01761 0.01771 0.01783 + Eigenvalues --- 0.01800 0.01820 0.01831 0.01850 0.01889 + Eigenvalues --- 0.02054 0.02096 0.02099 0.02138 0.02258 + Eigenvalues --- 0.02265 0.02288 0.02371 0.02390 0.02429 + Eigenvalues --- 0.02517 0.02544 0.02579 0.02587 0.02637 + Eigenvalues --- 0.02680 0.02713 0.02750 0.02797 0.02870 + Eigenvalues --- 0.02876 0.02918 0.02937 0.02978 0.03216 + Eigenvalues --- 0.03516 0.03825 0.05089 0.05575 0.05614 + Eigenvalues --- 0.05768 0.05784 0.05851 0.07190 0.08770 + Eigenvalues --- 0.10042 0.10348 0.10742 0.11056 0.11238 + Eigenvalues --- 0.11331 0.11357 0.11370 0.11540 0.11777 + Eigenvalues --- 0.11798 0.11925 0.12055 0.12116 0.12145 + Eigenvalues --- 0.12198 0.12236 0.12316 0.12557 0.12596 + Eigenvalues --- 0.12700 0.12965 0.14109 0.14311 0.14369 + Eigenvalues --- 0.14523 0.14709 0.14878 0.15691 0.16953 + Eigenvalues --- 0.17159 0.17463 0.18027 0.18199 0.18658 + Eigenvalues --- 0.18734 0.19153 0.19315 0.19370 0.19378 + Eigenvalues --- 0.19522 0.19546 0.19697 0.19777 0.20599 + Eigenvalues --- 0.20832 0.21344 0.22968 0.23311 0.24338 + Eigenvalues --- 0.25774 0.26039 0.26991 0.28043 0.28634 + Eigenvalues --- 0.29005 0.31260 0.31901 0.32416 0.33336 + Eigenvalues --- 0.33660 0.33847 0.34170 0.34249 0.34540 + Eigenvalues --- 0.34663 0.34819 0.35495 0.35704 0.35754 + Eigenvalues --- 0.35813 0.35948 0.36013 0.36020 0.36042 + Eigenvalues --- 0.36081 0.36134 0.36153 0.36233 0.36281 + Eigenvalues --- 0.36321 0.36477 0.36682 0.36899 0.37286 + Eigenvalues --- 0.39154 0.39431 0.40193 0.41650 0.41996 + Eigenvalues --- 0.42184 0.42354 0.42380 0.42955 0.44839 + Eigenvalues --- 0.46648 0.47026 0.47253 0.47690 0.47825 + Eigenvalues --- 0.47874 0.48034 0.48741 0.50816 0.51024 + Eigenvalues --- 0.51651 0.51958 0.52645 0.58641 0.65885 + Eigenvalues --- 0.77899 0.88627 1.80154 + Eigenvalue 1 is 3.96D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 -0.41561 -0.41156 -0.40726 -0.40551 -0.40321 + D104 R14 D85 D86 D32 + 1 -0.40147 0.02573 0.02170 0.01413 0.01128 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 + RFO step: Lambda=-1.47516277D-04. + DidBck=F Rises=F RFO-DIIS coefs: 1.66653 -0.44894 0.14708 -0.68195 0.07334 + RFO-DIIS coefs: 0.38823 0.00656 -0.15084 + Iteration 1 RMS(Cart)= 0.04407239 RMS(Int)= 0.00041805 + Iteration 2 RMS(Cart)= 0.00098999 RMS(Int)= 0.00003139 + Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00003139 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62735 0.00019 -0.00068 0.00019 -0.00048 2.62686 + R2 2.62648 0.00004 -0.00002 -0.00014 -0.00016 2.62632 + R3 2.04825 0.00010 0.00008 -0.00005 0.00003 2.04828 + R4 2.62258 0.00029 0.00025 0.00031 0.00056 2.62314 + R5 2.04873 -0.00000 0.00003 0.00002 0.00004 2.04877 + R6 2.63619 -0.00020 -0.00016 -0.00024 -0.00040 2.63580 + R7 2.04806 -0.00002 -0.00003 0.00002 -0.00001 2.04805 + R8 2.62330 -0.00110 0.00049 -0.00052 -0.00004 2.62326 + R9 2.87814 -0.00043 -0.00023 0.00012 -0.00011 2.87802 + R10 2.61607 0.00005 0.00038 -0.00100 -0.00062 2.61546 + R11 4.03783 -0.00042 -0.00006 -0.00039 -0.00045 4.03739 + R12 2.04337 0.00059 0.00030 -0.00017 0.00013 2.04350 + R13 3.99039 0.00002 0.00312 -0.00024 0.00288 3.99327 + R14 8.53451 -0.00081 0.01476 0.00790 0.02266 8.55717 + R15 2.40002 0.00025 -0.00080 0.00040 -0.00041 2.39962 + R16 2.32805 0.00016 0.00067 -0.00026 0.00041 2.32846 + R17 2.52845 0.00012 -0.00044 0.00022 -0.00022 2.52823 + R18 2.05521 0.00018 0.00100 0.00028 0.00128 2.05649 + R19 2.80682 0.00010 -0.00006 0.00001 -0.00005 2.80677 + R20 3.36513 -0.00051 0.00022 -0.00046 -0.00024 3.36489 + R21 2.63942 0.00012 0.00017 -0.00015 0.00001 2.63943 + R22 2.63764 -0.00004 -0.00001 -0.00022 -0.00023 2.63741 + R23 2.62341 -0.00002 0.00003 0.00008 0.00011 2.62352 + R24 2.04938 -0.00003 0.00004 0.00007 0.00011 2.04949 + R25 2.62664 -0.00000 -0.00000 0.00008 0.00008 2.62672 + R26 2.05009 -0.00013 0.00017 -0.00016 0.00001 2.05010 + R27 2.63190 0.00003 0.00010 0.00006 0.00016 2.63207 + R28 2.04926 -0.00000 0.00001 0.00001 0.00002 2.04927 + R29 2.62765 -0.00008 -0.00002 -0.00003 -0.00005 2.62760 + R30 2.04942 0.00001 0.00008 -0.00004 0.00004 2.04946 + R31 2.04943 0.00001 -0.00000 -0.00001 -0.00001 2.04943 + R32 2.62840 0.00001 -0.00028 0.00006 -0.00022 2.62819 + R33 2.62810 0.00000 0.00006 0.00007 0.00013 2.62823 + R34 2.04926 -0.00001 -0.00002 -0.00004 -0.00007 2.04920 + R35 2.63482 -0.00027 0.00037 0.00008 0.00045 2.63528 + R36 3.37533 0.00008 0.00094 -0.00007 0.00086 3.37619 + R37 2.62209 -0.00016 -0.00009 -0.00008 -0.00017 2.62192 + R38 2.04983 -0.00027 0.00007 -0.00011 -0.00003 2.04980 + R39 2.64154 -0.00001 0.00026 -0.00003 0.00023 2.64178 + R40 2.05159 -0.00002 0.00003 -0.00004 -0.00001 2.05159 + R41 2.63558 0.00000 -0.00017 -0.00013 -0.00030 2.63529 + R42 2.84177 0.00005 0.00005 -0.00007 -0.00002 2.84175 + R43 2.05118 0.00003 -0.00001 0.00000 -0.00001 2.05117 + R44 2.06954 0.00004 0.00062 -0.00039 0.00024 2.06977 + R45 2.06394 -0.00002 -0.00041 0.00018 -0.00022 2.06372 + R46 2.06482 -0.00001 -0.00024 0.00023 -0.00001 2.06481 + R47 3.34276 -0.00038 -0.00098 0.00016 -0.00083 3.34194 + R48 2.65938 -0.00033 -0.00076 0.00094 0.00019 2.65957 + R49 2.65753 0.00044 0.00003 -0.00038 -0.00036 2.65717 + R50 2.62867 0.00017 0.00007 -0.00059 -0.00052 2.62816 + R51 2.05139 0.00015 0.00001 0.00012 0.00013 2.05152 + R52 2.62830 -0.00003 -0.00046 0.00084 0.00038 2.62868 + R53 2.05197 -0.00004 0.00000 -0.00006 -0.00005 2.05191 + R54 2.63606 -0.00003 -0.00031 0.00069 0.00038 2.63644 + R55 2.05477 -0.00004 -0.00008 0.00004 -0.00005 2.05472 + R56 2.63725 0.00084 0.00033 -0.00043 -0.00010 2.63716 + R57 2.05520 0.00001 -0.00005 -0.00004 -0.00009 2.05511 + R58 2.84530 0.00045 0.00011 -0.00001 0.00011 2.84541 + R59 2.07042 0.00005 -0.00013 -0.00003 -0.00016 2.07025 + R60 2.06877 -0.00037 0.00012 -0.00015 -0.00003 2.06874 + R61 2.06518 -0.00002 -0.00043 0.00039 -0.00004 2.06514 + A1 2.09918 -0.00002 0.00043 -0.00032 0.00011 2.09929 + A2 2.10351 0.00006 0.00015 -0.00007 0.00008 2.10359 + A3 2.08044 -0.00004 -0.00060 0.00039 -0.00022 2.08023 + A4 2.09339 0.00007 -0.00065 0.00062 -0.00003 2.09337 + A5 2.09532 -0.00002 0.00024 -0.00021 0.00003 2.09535 + A6 2.09446 -0.00005 0.00040 -0.00040 -0.00001 2.09445 + A7 2.11229 -0.00035 0.00022 -0.00063 -0.00041 2.11189 + A8 2.11239 0.00015 0.00040 -0.00047 -0.00007 2.11232 + A9 2.05850 0.00021 -0.00062 0.00110 0.00048 2.05898 + A10 2.04933 0.00023 0.00078 -0.00040 0.00038 2.04971 + A11 2.10596 0.00161 -0.00097 0.00267 0.00169 2.10765 + A12 2.12790 -0.00184 0.00019 -0.00226 -0.00207 2.12583 + A13 2.14515 0.00049 -0.00153 0.00136 -0.00018 2.14497 + A14 2.04005 -0.00131 0.00043 -0.00109 -0.00065 2.03940 + A15 2.09794 0.00082 0.00108 -0.00020 0.00087 2.09881 + A16 2.06698 -0.00041 0.00073 -0.00063 0.00010 2.06708 + A17 2.09541 0.00010 -0.00233 0.00105 -0.00127 2.09414 + A18 2.12038 0.00031 0.00158 -0.00035 0.00124 2.12162 + A19 1.64452 -0.00104 -0.00440 -0.00208 -0.00668 1.63784 + A20 1.75876 -0.00214 -0.02196 -0.00454 -0.02658 1.73218 + A21 0.94538 -0.00056 -0.01828 -0.00161 -0.01989 0.92549 + A22 1.99501 -0.00095 0.00041 -0.00111 -0.00070 1.99431 + A23 2.07309 0.00039 0.00029 0.00018 0.00047 2.07356 + A24 2.21507 0.00056 -0.00069 0.00093 0.00024 2.21531 + A25 2.19164 0.00060 -0.00080 -0.00121 -0.00205 2.18959 + A26 1.95686 -0.00025 0.00008 0.00101 0.00105 1.95790 + A27 2.13330 -0.00035 0.00115 0.00042 0.00153 2.13482 + A28 2.07864 0.00006 -0.00035 0.00004 -0.00032 2.07833 + A29 2.13063 0.00020 0.00036 0.00203 0.00239 2.13301 + A30 2.07380 -0.00026 0.00005 -0.00209 -0.00204 2.07176 + A31 2.11979 0.00012 0.00157 -0.00044 0.00113 2.12092 + A32 2.07808 -0.00005 -0.00156 0.00013 -0.00143 2.07665 + A33 2.08531 -0.00007 -0.00000 0.00031 0.00030 2.08561 + A34 2.09617 -0.00001 -0.00015 -0.00023 -0.00038 2.09579 + A35 2.09317 0.00004 0.00023 -0.00012 0.00011 2.09328 + A36 2.09380 -0.00003 -0.00008 0.00035 0.00026 2.09407 + A37 2.09909 0.00007 0.00013 -0.00007 0.00005 2.09914 + A38 2.08726 -0.00004 -0.00008 -0.00045 -0.00053 2.08673 + A39 2.09679 -0.00003 -0.00006 0.00053 0.00047 2.09726 + A40 2.09851 0.00002 0.00012 0.00001 0.00012 2.09863 + A41 2.08827 -0.00000 -0.00013 0.00021 0.00008 2.08835 + A42 2.09640 -0.00002 0.00002 -0.00022 -0.00020 2.09620 + A43 2.09552 -0.00001 -0.00008 -0.00011 -0.00019 2.09533 + A44 2.08884 -0.00000 0.00017 -0.00013 0.00004 2.08889 + A45 2.09880 0.00001 -0.00009 0.00024 0.00015 2.09895 + A46 2.09170 0.00000 -0.00001 0.00008 0.00007 2.09177 + A47 2.09493 0.00000 -0.00016 0.00000 -0.00016 2.09478 + A48 2.09655 -0.00001 0.00017 -0.00009 0.00008 2.09663 + A49 2.09087 -0.00002 0.00016 0.00008 0.00023 2.09110 + A50 2.09840 0.00002 -0.00021 -0.00011 -0.00032 2.09809 + A51 2.09389 0.00001 0.00006 0.00003 0.00009 2.09397 + A52 2.09228 -0.00001 -0.00026 -0.00007 -0.00033 2.09195 + A53 2.08114 0.00009 0.00163 -0.00057 0.00105 2.08219 + A54 2.10930 -0.00008 -0.00136 0.00067 -0.00068 2.10862 + A55 2.08974 0.00010 0.00019 -0.00002 0.00017 2.08990 + A56 2.09993 -0.00014 -0.00027 0.00044 0.00017 2.10010 + A57 2.09352 0.00004 0.00008 -0.00043 -0.00034 2.09318 + A58 2.11532 -0.00001 -0.00007 -0.00002 -0.00008 2.11525 + A59 2.08171 -0.00001 -0.00008 0.00021 0.00013 2.08184 + A60 2.08608 0.00003 0.00014 -0.00018 -0.00004 2.08604 + A61 2.06347 -0.00003 -0.00013 0.00015 0.00002 2.06349 + A62 2.10682 -0.00004 0.00021 -0.00078 -0.00058 2.10625 + A63 2.11267 0.00008 -0.00015 0.00069 0.00054 2.11321 + A64 2.11433 -0.00002 0.00013 -0.00015 -0.00002 2.11431 + A65 2.08140 0.00001 -0.00010 0.00017 0.00006 2.08147 + A66 2.08739 0.00001 -0.00002 -0.00003 -0.00005 2.08734 + A67 1.77920 -0.00054 -0.00111 -0.00035 -0.00145 1.77774 + A68 1.92604 0.00006 -0.00170 0.00101 -0.00069 1.92535 + A69 1.94260 0.00005 0.00041 0.00020 0.00061 1.94321 + A70 1.94234 -0.00010 0.00102 -0.00114 -0.00013 1.94222 + A71 1.87913 -0.00000 -0.00045 0.00071 0.00026 1.87938 + A72 1.87545 0.00001 -0.00072 0.00019 -0.00053 1.87492 + A73 1.89584 -0.00002 0.00140 -0.00093 0.00047 1.89630 + A74 1.25514 -0.00633 0.01404 -0.00635 0.00769 1.26282 + A75 2.12302 0.00024 0.00099 -0.00090 0.00009 2.12310 + A76 2.13458 -0.00033 -0.00167 0.00121 -0.00045 2.13413 + A77 2.02558 0.00010 0.00067 -0.00032 0.00035 2.02592 + A78 2.12651 0.00016 -0.00056 0.00038 -0.00019 2.12633 + A79 2.07685 -0.00009 0.00018 -0.00045 -0.00028 2.07657 + A80 2.07978 -0.00007 0.00037 0.00009 0.00046 2.08024 + A81 2.12641 -0.00016 -0.00014 -0.00006 -0.00020 2.12621 + A82 2.07697 0.00001 0.00031 -0.00023 0.00008 2.07705 + A83 2.07979 0.00015 -0.00017 0.00029 0.00012 2.07990 + A84 2.12175 0.00001 0.00015 -0.00007 0.00008 2.12183 + A85 2.07822 -0.00003 0.00011 -0.00012 -0.00001 2.07822 + A86 2.08315 0.00002 -0.00027 0.00018 -0.00010 2.08305 + A87 2.12220 0.00003 -0.00036 0.00030 -0.00006 2.12215 + A88 2.07698 0.00001 0.00008 -0.00014 -0.00006 2.07693 + A89 2.08400 -0.00004 0.00028 -0.00016 0.00011 2.08411 + A90 2.04369 -0.00014 0.00021 -0.00019 0.00001 2.04370 + A91 2.12150 0.00039 -0.00029 -0.00091 -0.00120 2.12029 + A92 2.11799 -0.00025 0.00009 0.00112 0.00120 2.11919 + A93 1.94139 0.00007 0.00030 0.00036 0.00066 1.94205 + A94 1.94360 0.00014 -0.00061 -0.00052 -0.00113 1.94247 + A95 1.94003 0.00004 -0.00044 0.00070 0.00026 1.94029 + A96 1.87258 -0.00018 0.00026 0.00020 0.00046 1.87303 + A97 1.88005 -0.00012 0.00133 -0.00120 0.00013 1.88018 + A98 1.88316 0.00003 -0.00078 0.00042 -0.00036 1.88280 + D1 0.00025 -0.00013 0.00092 -0.00233 -0.00141 -0.00117 + D2 3.13625 -0.00007 -0.00131 -0.00099 -0.00230 3.13395 + D3 -3.12956 -0.00009 0.00344 -0.00289 0.00055 -3.12901 + D4 0.00644 -0.00003 0.00120 -0.00155 -0.00034 0.00610 + D5 0.00609 0.00009 0.00307 -0.00008 0.00300 0.00909 + D6 -3.10511 -0.00008 0.00315 -0.00298 0.00018 -3.10492 + D7 3.13606 0.00005 0.00059 0.00047 0.00106 3.13712 + D8 0.02486 -0.00012 0.00067 -0.00243 -0.00175 0.02310 + D9 -0.00841 0.00010 -0.00261 0.00190 -0.00071 -0.00911 + D10 3.13575 0.00010 -0.00230 0.00274 0.00043 3.13618 + D11 3.13877 0.00003 -0.00038 0.00056 0.00018 3.13896 + D12 -0.00026 0.00004 -0.00007 0.00139 0.00132 0.00107 + D13 0.00973 -0.00001 0.00023 0.00092 0.00114 0.01087 + D14 -3.13242 0.00007 0.00040 0.00374 0.00415 -3.12828 + D15 -3.13435 -0.00002 -0.00007 0.00011 0.00003 -3.13432 + D16 0.00669 0.00007 0.00010 0.00293 0.00304 0.00972 + D17 -0.00319 -0.00003 0.00400 -0.00346 0.00054 -0.00266 + D18 3.12730 -0.00006 0.00147 0.00375 0.00524 3.13254 + D19 3.13896 -0.00012 0.00383 -0.00633 -0.00250 3.13646 + D20 -0.01373 -0.00015 0.00130 0.00088 0.00220 -0.01153 + D21 3.09426 0.00023 -0.00447 0.00390 -0.00058 3.09368 + D22 -0.04154 -0.00008 -0.00534 0.00425 -0.00109 -0.04263 + D23 -0.04791 0.00032 -0.00429 0.00685 0.00256 -0.04535 + D24 3.09948 0.00001 -0.00516 0.00721 0.00205 3.10153 + D25 -0.00463 -0.00001 -0.00566 0.00306 -0.00260 -0.00722 + D26 3.10612 0.00016 -0.00581 0.00603 0.00022 3.10633 + D27 -3.13477 0.00004 -0.00307 -0.00438 -0.00744 3.14097 + D28 -0.02403 0.00020 -0.00322 -0.00141 -0.00463 -0.02865 + D29 -3.04891 0.00010 -0.00705 -0.00279 -0.00982 -3.05872 + D30 -2.10115 -0.00056 -0.02540 -0.00461 -0.03003 -2.13118 + D31 0.08191 0.00007 -0.00950 0.00422 -0.00526 0.07665 + D32 1.02967 -0.00059 -0.02785 0.00241 -0.02547 1.00420 + D33 -1.45907 -0.00089 0.00490 0.00009 0.00512 -1.45395 + D34 1.73837 -0.00089 -0.00260 -0.00423 -0.00672 1.73165 + D35 3.07459 0.00098 0.02824 0.00411 0.03223 3.10682 + D36 -0.01116 0.00098 0.02073 -0.00021 0.02040 0.00924 + D37 0.04051 0.00056 0.02446 0.00258 0.02673 0.06724 + D38 1.56641 0.00070 0.03078 0.00293 0.03401 1.60042 + D39 3.08487 0.00013 -0.00424 -0.00604 -0.01028 3.07460 + D40 -0.07302 0.00023 -0.00088 -0.00768 -0.00856 -0.08159 + D41 -0.11788 0.00014 0.00397 -0.00131 0.00266 -0.11522 + D42 3.00741 0.00024 0.00732 -0.00295 0.00437 3.01178 + D43 2.30699 -0.00007 -0.00531 -0.00770 -0.01301 2.29398 + D44 -0.83387 -0.00013 -0.00334 -0.00994 -0.01329 -0.84716 + D45 -0.81884 -0.00017 -0.00856 -0.00615 -0.01470 -0.83354 + D46 2.32349 -0.00023 -0.00659 -0.00840 -0.01499 2.30850 + D47 2.56299 0.00006 -0.01374 0.00575 -0.00799 2.55499 + D48 -0.59487 0.00016 -0.01040 0.00413 -0.00627 -0.60114 + D49 -3.12625 -0.00003 0.00173 -0.00072 0.00102 -3.12523 + D50 0.00594 -0.00005 0.00104 -0.00063 0.00041 0.00635 + D51 0.01461 0.00003 -0.00024 0.00154 0.00130 0.01591 + D52 -3.13639 0.00001 -0.00093 0.00162 0.00069 -3.13569 + D53 3.13007 0.00005 -0.00070 0.00055 -0.00015 3.12992 + D54 -0.02252 0.00002 -0.00247 0.00142 -0.00105 -0.02357 + D55 -0.01081 -0.00001 0.00123 -0.00165 -0.00042 -0.01123 + D56 3.11979 -0.00004 -0.00054 -0.00078 -0.00133 3.11846 + D57 -0.01087 -0.00002 -0.00042 -0.00050 -0.00092 -0.01180 + D58 3.13140 -0.00002 -0.00096 -0.00026 -0.00122 3.13018 + D59 3.14013 -0.00001 0.00027 -0.00059 -0.00032 3.13981 + D60 -0.00079 -0.00000 -0.00027 -0.00034 -0.00061 -0.00140 + D61 0.00324 -0.00001 -0.00157 0.00072 -0.00084 0.00239 + D62 3.13741 0.00001 -0.00124 0.00094 -0.00031 3.13710 + D63 -3.12730 0.00001 0.00022 -0.00014 0.00008 -3.12722 + D64 0.00687 0.00004 0.00055 0.00007 0.00061 0.00748 + D65 0.00321 -0.00000 0.00009 -0.00043 -0.00034 0.00287 + D66 -3.13475 0.00000 0.00029 -0.00050 -0.00020 -3.13495 + D67 -3.13906 -0.00000 0.00063 -0.00068 -0.00004 -3.13910 + D68 0.00617 -0.00000 0.00083 -0.00075 0.00009 0.00626 + D69 0.00062 0.00002 0.00090 0.00032 0.00122 0.00184 + D70 3.13857 0.00002 0.00070 0.00039 0.00109 3.13966 + D71 -3.13351 -0.00000 0.00057 0.00011 0.00068 -3.13283 + D72 0.00444 -0.00001 0.00037 0.00018 0.00055 0.00499 + D73 0.00401 -0.00001 -0.00059 0.00107 0.00047 0.00448 + D74 3.11317 0.00010 -0.00008 0.00221 0.00213 3.11530 + D75 3.13761 -0.00004 -0.00023 0.00096 0.00074 3.13834 + D76 -0.03642 0.00007 0.00029 0.00211 0.00240 -0.03402 + D77 0.01750 0.00001 0.00015 -0.00016 -0.00001 0.01748 + D78 -3.13620 -0.00003 0.00082 -0.00119 -0.00037 -3.13657 + D79 -3.11612 0.00004 -0.00021 -0.00006 -0.00027 -3.11639 + D80 0.01336 0.00000 0.00046 -0.00109 -0.00063 0.01274 + D81 -0.02301 0.00000 0.00122 -0.00130 -0.00008 -0.02309 + D82 3.12094 0.00012 -0.00031 -0.00030 -0.00061 3.12032 + D83 -3.13163 -0.00011 0.00064 -0.00244 -0.00180 -3.13343 + D84 0.01231 -0.00000 -0.00089 -0.00144 -0.00233 0.00998 + D85 2.13402 0.00014 -0.02964 -0.00096 -0.03060 2.10342 + D86 -1.04033 0.00026 -0.02910 0.00018 -0.02892 -1.06925 + D87 0.02109 0.00000 -0.00142 0.00064 -0.00079 0.02031 + D88 -3.13346 0.00006 -0.00166 0.00182 0.00016 -3.13330 + D89 -3.12284 -0.00011 0.00010 -0.00035 -0.00025 -3.12310 + D90 0.00579 -0.00006 -0.00014 0.00083 0.00069 0.00649 + D91 -0.00002 -0.00000 0.00097 0.00026 0.00123 0.00121 + D92 -3.11922 -0.00004 0.00505 -0.00276 0.00230 -3.11692 + D93 -3.12862 -0.00005 0.00121 -0.00093 0.00028 -3.12834 + D94 0.03537 -0.00009 0.00529 -0.00395 0.00135 0.03671 + D95 -0.01937 -0.00000 -0.00033 -0.00050 -0.00082 -0.02020 + D96 3.13437 0.00003 -0.00100 0.00054 -0.00047 3.13390 + D97 3.09975 0.00003 -0.00442 0.00251 -0.00191 3.09783 + D98 -0.02970 0.00007 -0.00510 0.00354 -0.00156 -0.03125 + D99 1.45460 -0.00001 -0.03266 0.00197 -0.03068 1.42392 + D100 -2.74331 0.00006 -0.03407 0.00365 -0.03042 -2.77373 + D101 -0.62589 0.00000 -0.03130 0.00181 -0.02949 -0.65538 + D102 -1.66396 -0.00005 -0.02846 -0.00112 -0.02958 -1.69353 + D103 0.42131 0.00002 -0.02988 0.00056 -0.02931 0.39200 + D104 2.53873 -0.00004 -0.02710 -0.00128 -0.02838 2.51035 + D105 1.05432 0.00007 -0.01477 0.01037 -0.00440 1.04992 + D106 -2.09311 0.00076 -0.01514 0.00787 -0.00727 -2.10038 + D107 3.11503 0.00065 -0.00262 -0.00134 -0.00395 3.11108 + D108 -0.01693 0.00042 -0.00077 -0.00223 -0.00300 -0.01992 + D109 -0.02107 0.00000 -0.00225 0.00101 -0.00124 -0.02231 + D110 3.13016 -0.00022 -0.00040 0.00011 -0.00029 3.12987 + D111 -3.12103 -0.00065 0.00063 0.00108 0.00172 -3.11931 + D112 0.01449 -0.00044 -0.00069 0.00174 0.00105 0.01554 + D113 0.01503 -0.00000 0.00028 -0.00128 -0.00100 0.01403 + D114 -3.13264 0.00021 -0.00104 -0.00063 -0.00167 -3.13431 + D115 0.01032 0.00002 0.00283 0.00043 0.00326 0.01358 + D116 3.14052 -0.00009 0.00151 -0.00083 0.00067 3.14119 + D117 -3.14093 0.00025 0.00098 0.00132 0.00231 -3.13862 + D118 -0.01073 0.00014 -0.00035 0.00006 -0.00028 -0.01101 + D119 0.00203 -0.00003 0.00119 0.00013 0.00132 0.00335 + D120 -3.13981 0.00006 -0.00010 0.00115 0.00105 -3.13875 + D121 -3.13348 -0.00024 0.00251 -0.00052 0.00199 -3.13149 + D122 0.00787 -0.00015 0.00123 0.00050 0.00172 0.00960 + D123 0.00735 -0.00005 -0.00128 -0.00158 -0.00287 0.00448 + D124 -3.12927 -0.00015 -0.00128 -0.00674 -0.00802 -3.13728 + D125 -3.12282 0.00006 0.00004 -0.00031 -0.00027 -3.12309 + D126 0.02375 -0.00004 0.00004 -0.00547 -0.00542 0.01833 + D127 -0.01339 0.00006 -0.00068 0.00131 0.00062 -0.01277 + D128 3.12323 0.00016 -0.00069 0.00645 0.00576 3.12900 + D129 3.12844 -0.00004 0.00061 0.00029 0.00089 3.12933 + D130 -0.01812 0.00006 0.00060 0.00542 0.00603 -0.01209 + D131 1.86094 0.00005 0.02686 0.00015 0.02701 1.88795 + D132 -2.33437 -0.00004 0.02698 0.00029 0.02727 -2.30710 + D133 -0.23400 0.00012 0.02528 0.00095 0.02622 -0.20777 + D134 -1.27547 -0.00005 0.02686 -0.00522 0.02164 -1.25382 + D135 0.81241 -0.00014 0.02698 -0.00508 0.02190 0.83431 + D136 2.91278 0.00002 0.02528 -0.00442 0.02086 2.93364 + Item Value Threshold Converged? + Maximum Force 0.006333 0.000450 NO + RMS Force 0.000491 0.000300 NO + Maximum Displacement 0.189541 0.001800 NO + RMS Displacement 0.044243 0.001200 NO + Predicted change in Energy=-7.002893D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.134170 -0.983977 2.573537 + 2 6 0 2.182136 -1.803294 2.977022 + 3 6 0 3.033199 -2.356463 2.030170 + 4 6 0 2.849253 -2.112708 0.669206 + 5 6 0 1.794012 -1.288050 0.303941 + 6 6 0 0.934725 -0.714320 1.224824 + 7 1 0 0.470960 -0.537686 3.305539 + 8 1 0 2.338646 -2.005493 4.030603 + 9 1 0 3.858714 -2.993588 2.325436 + 10 1 0 0.138973 -0.049219 0.918567 + 11 53 0 1.539982 -0.913687 -1.784102 + 12 6 0 3.775951 -2.736409 -0.366029 + 13 8 0 3.463834 -2.477220 -1.569296 + 14 8 0 4.721162 -3.425259 0.021653 + 15 6 0 -0.036057 0.462986 -1.490388 + 16 6 0 -1.323201 0.143150 -1.314625 + 17 6 0 -2.303565 1.223071 -1.034069 + 18 6 0 -3.507391 1.316897 -1.736100 + 19 6 0 -2.009525 2.163279 -0.045428 + 20 6 0 -4.393550 2.350070 -1.462841 + 21 1 0 -3.745589 0.586912 -2.502007 + 22 6 0 -2.901527 3.193239 0.229549 + 23 1 0 -1.084693 2.078843 0.515362 + 24 6 0 -4.094112 3.289317 -0.478909 + 25 1 0 -5.321409 2.422413 -2.019468 + 26 1 0 -2.665341 3.916206 1.002683 + 27 1 0 -4.791767 4.091380 -0.264122 + 28 6 0 -4.518005 -1.856345 -0.624664 + 29 6 0 -3.224324 -1.546520 -0.218881 + 30 6 0 -2.962102 -1.285766 1.125721 + 31 6 0 -3.999563 -1.310139 2.046655 + 32 6 0 -5.306773 -1.615990 1.656819 + 33 6 0 -5.544938 -1.899275 0.312294 + 34 1 0 -4.728885 -2.057142 -1.669225 + 35 1 0 -1.952483 -1.062721 1.453614 + 36 1 0 -3.788246 -1.098387 3.090277 + 37 1 0 -6.550339 -2.146643 -0.013501 + 38 16 0 -1.908179 -1.534881 -1.427014 + 39 1 0 0.305436 1.495081 -1.539822 + 40 6 0 -6.427985 -1.608202 2.658916 + 41 1 0 -6.785090 -0.585705 2.822034 + 42 1 0 -7.274995 -2.203989 2.312162 + 43 1 0 -6.098933 -1.997921 3.625212 + 44 16 0 1.840410 3.604504 -1.755099 + 45 6 0 2.137558 3.036898 -0.106756 + 46 6 0 3.204694 2.170232 0.194635 + 47 6 0 1.334144 3.428827 0.978633 + 48 6 0 3.463446 1.749905 1.494861 + 49 1 0 3.848567 1.829070 -0.610103 + 50 6 0 1.592117 2.997305 2.275638 + 51 1 0 0.493089 4.091637 0.798842 + 52 6 0 2.666202 2.154892 2.565754 + 53 1 0 4.299869 1.079426 1.676801 + 54 1 0 0.939217 3.326741 3.080552 + 55 6 0 2.951425 1.703002 3.973465 + 56 1 0 3.347139 2.523662 4.581837 + 57 1 0 2.043618 1.340417 4.466271 + 58 1 0 3.686357 0.894328 3.987111 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1213323 0.0732388 0.0659495 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5046.8368791329 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5046.7807718691 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5046.7717042544 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.22D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.67D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999973 0.006722 -0.002515 -0.001790 Ang= 0.85 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72147648. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2047. + Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3940 1003. + Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 4885. + Iteration 1 A^-1*A deviation from orthogonality is 3.98D-15 for 3176 3145. + Error on total polarization charges = 0.06389 + SCF Done: E(RwB97XD) = -8986.06335025 A.U. after 16 cycles + NFock= 16 Conv=0.35D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.69 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000155566 -0.000195626 0.000012171 + 2 6 0.000179295 -0.000043312 -0.000027438 + 3 6 0.000005563 0.000026644 0.000005508 + 4 6 0.000089268 -0.000001510 -0.000032771 + 5 6 0.000229700 -0.000125802 0.000132102 + 6 6 0.000628762 0.000261170 0.000090401 + 7 1 -0.000060772 0.000063285 0.000040136 + 8 1 0.000055024 -0.000007622 -0.000032890 + 9 1 -0.000065547 -0.000019955 0.000024583 + 10 1 -0.000480875 0.000236486 -0.000150941 + 11 53 0.000215596 0.000113544 0.000548252 + 12 6 -0.000206411 -0.000268531 0.000508828 + 13 8 0.000059336 0.000353128 -0.000581374 + 14 8 -0.000116724 0.000217793 -0.000084559 + 15 6 -0.000224508 -0.000821925 -0.000593952 + 16 6 -0.000070430 0.000054714 -0.000091169 + 17 6 0.000121359 0.000058991 -0.000041570 + 18 6 -0.000023713 0.000075061 -0.000034283 + 19 6 -0.000051080 0.000015172 0.000129002 + 20 6 0.000021073 -0.000034907 -0.000017801 + 21 1 0.000030658 0.000032588 0.000020348 + 22 6 -0.000074926 0.000012586 0.000061212 + 23 1 -0.000063539 0.000056835 -0.000059926 + 24 6 0.000054577 -0.000046718 0.000037169 + 25 1 -0.000003949 -0.000001446 0.000012921 + 26 1 0.000006044 0.000023293 -0.000030146 + 27 1 0.000001296 0.000011857 0.000021085 + 28 6 -0.000073039 -0.000112278 0.000023138 + 29 6 0.000125159 0.000012294 0.000221958 + 30 6 0.000000532 -0.000126405 -0.000042483 + 31 6 0.000027791 -0.000096223 -0.000042259 + 32 6 0.000106565 0.000256971 -0.000099851 + 33 6 -0.000034989 -0.000044078 -0.000006172 + 34 1 -0.000012221 0.000032764 0.000037814 + 35 1 -0.000370705 0.000209493 -0.000210459 + 36 1 0.000035044 0.000071244 -0.000031600 + 37 1 -0.000002218 0.000086945 -0.000025324 + 38 16 0.000244152 0.000130086 0.000177344 + 39 1 0.000058190 0.000249072 0.000158541 + 40 6 -0.000012249 0.000097006 -0.000054547 + 41 1 -0.000007525 -0.000059289 0.000049434 + 42 1 -0.000002634 -0.000092440 0.000064317 + 43 1 0.000003652 -0.000076813 0.000008961 + 44 16 -0.000593591 0.000764818 0.000560609 + 45 6 0.001445934 -0.001724735 -0.001110396 + 46 6 -0.000116866 0.000775580 -0.000145936 + 47 6 -0.000612008 0.000321578 0.000638981 + 48 6 -0.000383102 -0.000203498 0.000251321 + 49 1 -0.000019007 -0.000103088 -0.000070270 + 50 6 -0.000542627 0.000510839 -0.000278456 + 51 1 -0.000055072 -0.000083116 -0.000075001 + 52 6 0.000902084 -0.001135385 -0.000491305 + 53 1 -0.000001918 0.000031853 -0.000022845 + 54 1 0.000032885 0.000012947 0.000063899 + 55 6 -0.000776414 0.000004563 0.000410632 + 56 1 -0.000016437 0.000015447 0.000159796 + 57 1 0.000443191 0.000143058 0.000033040 + 58 1 0.000107931 0.000084996 -0.000017781 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001724735 RMS 0.000317086 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004346709 RMS 0.000340412 + Search for a local minimum. + Step number 56 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 47 50 51 52 53 + 54 55 56 + DE= -5.51D-05 DEPred=-7.00D-05 R= 7.87D-01 + TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.1041D+00 4.1442D-01 + Trust test= 7.87D-01 RLast= 1.38D-01 DXMaxT set to 6.57D-01 + ITU= 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 + ITU= 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 + ITU= 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00004 0.00069 0.00246 0.00378 0.00531 + Eigenvalues --- 0.00769 0.00931 0.01267 0.01453 0.01597 + Eigenvalues --- 0.01663 0.01699 0.01764 0.01775 0.01783 + Eigenvalues --- 0.01787 0.01819 0.01835 0.01867 0.01896 + Eigenvalues --- 0.02036 0.02094 0.02104 0.02142 0.02222 + Eigenvalues --- 0.02248 0.02317 0.02351 0.02389 0.02411 + Eigenvalues --- 0.02466 0.02550 0.02566 0.02582 0.02611 + Eigenvalues --- 0.02677 0.02709 0.02749 0.02802 0.02812 + Eigenvalues --- 0.02870 0.02908 0.02919 0.02941 0.03202 + Eigenvalues --- 0.03456 0.03811 0.05197 0.05587 0.05623 + Eigenvalues --- 0.05736 0.05782 0.05867 0.07318 0.08967 + Eigenvalues --- 0.10105 0.10343 0.10741 0.11056 0.11247 + Eigenvalues --- 0.11353 0.11356 0.11376 0.11539 0.11778 + Eigenvalues --- 0.11798 0.11947 0.12060 0.12119 0.12153 + Eigenvalues --- 0.12196 0.12231 0.12447 0.12558 0.12605 + Eigenvalues --- 0.12700 0.12934 0.14119 0.14341 0.14390 + Eigenvalues --- 0.14524 0.14768 0.15427 0.16174 0.16966 + Eigenvalues --- 0.17168 0.17455 0.17991 0.18236 0.18599 + Eigenvalues --- 0.18735 0.19170 0.19298 0.19359 0.19382 + Eigenvalues --- 0.19523 0.19539 0.19706 0.19754 0.20378 + Eigenvalues --- 0.21324 0.21410 0.22627 0.23376 0.24410 + Eigenvalues --- 0.25725 0.25882 0.27024 0.28047 0.28678 + Eigenvalues --- 0.28960 0.31130 0.31723 0.32399 0.33267 + Eigenvalues --- 0.33685 0.33798 0.34139 0.34171 0.34605 + Eigenvalues --- 0.34657 0.34824 0.35485 0.35700 0.35755 + Eigenvalues --- 0.35814 0.35975 0.36007 0.36021 0.36052 + Eigenvalues --- 0.36076 0.36148 0.36160 0.36221 0.36280 + Eigenvalues --- 0.36309 0.36474 0.36654 0.37007 0.37287 + Eigenvalues --- 0.38953 0.39367 0.40038 0.41587 0.41868 + Eigenvalues --- 0.42173 0.42342 0.42415 0.42937 0.44926 + Eigenvalues --- 0.46586 0.47007 0.47255 0.47678 0.47837 + Eigenvalues --- 0.47891 0.48031 0.48586 0.50825 0.51133 + Eigenvalues --- 0.51583 0.51817 0.54251 0.59766 0.65588 + Eigenvalues --- 0.77550 0.85310 1.62142 + Eigenvalue 1 is 4.03D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 0.41575 0.41121 0.40758 0.40558 0.40304 + D104 R14 D85 D45 D46 + 1 0.40104 -0.03312 -0.01907 -0.01405 -0.01374 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 + RFO step: Lambda=-9.42996622D-05. + DidBck=F Rises=F RFO-DIIS coefs: 1.38426 -0.21799 -0.12871 -0.27052 0.44812 + RFO-DIIS coefs: -0.13591 -0.37293 0.44256 -0.14887 + Iteration 1 RMS(Cart)= 0.03064367 RMS(Int)= 0.00016471 + Iteration 2 RMS(Cart)= 0.00023977 RMS(Int)= 0.00006159 + Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006159 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62686 0.00021 -0.00031 -0.00004 -0.00035 2.62651 + R2 2.62632 0.00013 -0.00017 0.00043 0.00026 2.62658 + R3 2.04828 0.00009 0.00008 -0.00000 0.00008 2.04837 + R4 2.62314 -0.00001 0.00012 0.00020 0.00032 2.62345 + R5 2.04877 -0.00002 0.00002 -0.00002 -0.00000 2.04877 + R6 2.63580 -0.00005 -0.00008 -0.00035 -0.00043 2.63537 + R7 2.04805 -0.00001 -0.00007 -0.00000 -0.00007 2.04798 + R8 2.62326 -0.00047 0.00009 -0.00010 -0.00001 2.62325 + R9 2.87802 -0.00019 -0.00042 -0.00046 -0.00088 2.87714 + R10 2.61546 0.00014 0.00032 -0.00091 -0.00059 2.61486 + R11 4.03739 -0.00007 -0.00089 0.00251 0.00161 4.03900 + R12 2.04350 0.00046 0.00037 -0.00017 0.00020 2.04370 + R13 3.99327 -0.00008 0.00188 -0.00078 0.00110 3.99437 + R14 8.55717 -0.00054 0.00240 0.00388 0.00627 8.56345 + R15 2.39962 0.00061 -0.00021 0.00075 0.00053 2.40015 + R16 2.32846 -0.00026 0.00027 -0.00047 -0.00021 2.32825 + R17 2.52823 0.00013 -0.00026 0.00001 -0.00026 2.52797 + R18 2.05649 0.00020 0.00063 0.00009 0.00072 2.05721 + R19 2.80677 0.00015 0.00008 0.00022 0.00030 2.80707 + R20 3.36489 -0.00021 0.00002 0.00009 0.00011 3.36500 + R21 2.63943 0.00003 0.00006 -0.00017 -0.00010 2.63933 + R22 2.63741 0.00004 -0.00020 0.00002 -0.00018 2.63723 + R23 2.62352 -0.00007 0.00002 -0.00002 0.00000 2.62352 + R24 2.04949 -0.00004 0.00006 0.00000 0.00006 2.04954 + R25 2.62672 0.00002 0.00009 0.00002 0.00011 2.62683 + R26 2.05010 -0.00010 -0.00011 0.00013 0.00002 2.05011 + R27 2.63207 -0.00002 0.00008 -0.00003 0.00005 2.63211 + R28 2.04927 -0.00000 0.00001 0.00002 0.00002 2.04930 + R29 2.62760 -0.00008 -0.00006 0.00001 -0.00006 2.62755 + R30 2.04946 -0.00001 0.00004 -0.00005 -0.00001 2.04945 + R31 2.04943 0.00001 0.00000 -0.00000 -0.00000 2.04942 + R32 2.62819 0.00011 -0.00017 0.00024 0.00007 2.62825 + R33 2.62823 0.00002 0.00004 0.00015 0.00019 2.62842 + R34 2.04920 -0.00004 -0.00004 -0.00005 -0.00009 2.04911 + R35 2.63528 -0.00039 0.00013 -0.00012 0.00001 2.63529 + R36 3.37619 0.00010 0.00041 0.00042 0.00083 3.37703 + R37 2.62192 -0.00015 -0.00022 -0.00001 -0.00023 2.62169 + R38 2.04980 -0.00044 -0.00008 -0.00035 -0.00043 2.04937 + R39 2.64178 -0.00006 0.00020 -0.00014 0.00006 2.64184 + R40 2.05159 -0.00001 0.00001 -0.00001 -0.00000 2.05158 + R41 2.63529 0.00001 -0.00012 -0.00007 -0.00019 2.63510 + R42 2.84175 0.00002 0.00007 -0.00015 -0.00008 2.84167 + R43 2.05117 0.00002 0.00001 -0.00002 -0.00001 2.05116 + R44 2.06977 -0.00005 0.00025 -0.00018 0.00007 2.06984 + R45 2.06372 0.00001 -0.00022 0.00005 -0.00018 2.06354 + R46 2.06481 0.00004 -0.00004 0.00012 0.00007 2.06488 + R47 3.34194 -0.00016 -0.00132 0.00137 0.00005 3.34199 + R48 2.65957 -0.00037 -0.00064 -0.00013 -0.00077 2.65880 + R49 2.65717 0.00058 0.00056 0.00037 0.00094 2.65810 + R50 2.62816 0.00040 0.00022 0.00055 0.00077 2.62893 + R51 2.05152 0.00010 0.00014 0.00002 0.00015 2.05168 + R52 2.62868 -0.00019 -0.00047 -0.00011 -0.00057 2.62811 + R53 2.05191 -0.00003 -0.00003 -0.00004 -0.00008 2.05184 + R54 2.63644 -0.00011 -0.00037 -0.00009 -0.00046 2.63598 + R55 2.05472 -0.00003 -0.00005 -0.00008 -0.00012 2.05460 + R56 2.63716 0.00075 0.00067 0.00033 0.00099 2.63815 + R57 2.05511 0.00004 -0.00003 0.00007 0.00004 2.05515 + R58 2.84541 0.00042 0.00024 0.00005 0.00029 2.84570 + R59 2.07025 0.00008 0.00002 0.00005 0.00007 2.07033 + R60 2.06874 -0.00035 -0.00047 0.00011 -0.00037 2.06838 + R61 2.06514 -0.00005 -0.00013 0.00018 0.00004 2.06518 + A1 2.09929 -0.00000 0.00013 0.00005 0.00018 2.09947 + A2 2.10359 0.00003 0.00012 -0.00016 -0.00004 2.10355 + A3 2.08023 -0.00003 -0.00027 0.00012 -0.00015 2.08008 + A4 2.09337 0.00004 -0.00016 0.00001 -0.00015 2.09322 + A5 2.09535 0.00001 0.00007 0.00014 0.00021 2.09557 + A6 2.09445 -0.00005 0.00009 -0.00014 -0.00006 2.09439 + A7 2.11189 -0.00012 -0.00000 -0.00024 -0.00023 2.11165 + A8 2.11232 0.00002 -0.00019 -0.00008 -0.00027 2.11205 + A9 2.05898 0.00010 0.00019 0.00031 0.00050 2.05948 + A10 2.04971 0.00010 0.00031 0.00007 0.00039 2.05010 + A11 2.10765 0.00055 0.00009 0.00135 0.00144 2.10909 + A12 2.12583 -0.00065 -0.00041 -0.00143 -0.00185 2.12398 + A13 2.14497 0.00025 -0.00061 0.00044 -0.00017 2.14480 + A14 2.03940 -0.00066 0.00065 -0.00069 -0.00005 2.03935 + A15 2.09881 0.00042 -0.00003 0.00027 0.00023 2.09904 + A16 2.06708 -0.00027 0.00027 -0.00033 -0.00005 2.06703 + A17 2.09414 0.00018 -0.00119 0.00069 -0.00050 2.09364 + A18 2.12162 0.00010 0.00096 -0.00024 0.00071 2.12234 + A19 1.63784 0.00036 0.00223 -0.00450 -0.00197 1.63587 + A20 1.73218 -0.00080 -0.00483 -0.00118 -0.00576 1.72642 + A21 0.92549 -0.00023 0.00445 -0.00091 0.00383 0.92932 + A22 1.99431 -0.00010 -0.00001 -0.00090 -0.00091 1.99340 + A23 2.07356 0.00005 0.00037 0.00081 0.00117 2.07473 + A24 2.21531 0.00005 -0.00036 0.00010 -0.00026 2.21505 + A25 2.18959 0.00079 -0.00016 0.00353 0.00333 2.19293 + A26 1.95790 -0.00024 0.00041 0.00012 0.00050 1.95841 + A27 2.13482 -0.00055 0.00012 -0.00370 -0.00361 2.13121 + A28 2.07833 0.00007 0.00110 -0.00174 -0.00064 2.07769 + A29 2.13301 0.00021 0.00014 0.00252 0.00266 2.13567 + A30 2.07176 -0.00028 -0.00122 -0.00077 -0.00199 2.06977 + A31 2.12092 -0.00014 -0.00002 0.00012 0.00009 2.12102 + A32 2.07665 0.00022 -0.00013 -0.00017 -0.00030 2.07635 + A33 2.08561 -0.00008 0.00015 0.00006 0.00021 2.08582 + A34 2.09579 0.00005 -0.00017 0.00005 -0.00011 2.09568 + A35 2.09328 -0.00003 -0.00001 -0.00004 -0.00006 2.09323 + A36 2.09407 -0.00002 0.00018 -0.00001 0.00017 2.09424 + A37 2.09914 0.00002 -0.00002 -0.00007 -0.00008 2.09906 + A38 2.08673 -0.00000 -0.00015 -0.00043 -0.00058 2.08615 + A39 2.09726 -0.00002 0.00015 0.00051 0.00066 2.09792 + A40 2.09863 0.00000 0.00005 -0.00008 -0.00003 2.09861 + A41 2.08835 -0.00001 0.00002 0.00008 0.00010 2.08846 + A42 2.09620 0.00001 -0.00007 -0.00001 -0.00008 2.09612 + A43 2.09533 0.00000 -0.00004 -0.00003 -0.00006 2.09526 + A44 2.08889 0.00002 0.00004 0.00007 0.00011 2.08900 + A45 2.09895 -0.00002 -0.00000 -0.00004 -0.00004 2.09891 + A46 2.09177 0.00001 0.00001 0.00006 0.00007 2.09184 + A47 2.09478 0.00000 -0.00007 -0.00002 -0.00009 2.09469 + A48 2.09663 -0.00001 0.00006 -0.00004 0.00002 2.09665 + A49 2.09110 0.00000 0.00009 0.00012 0.00021 2.09131 + A50 2.09809 0.00003 -0.00021 0.00034 0.00013 2.09822 + A51 2.09397 -0.00003 0.00012 -0.00047 -0.00035 2.09362 + A52 2.09195 -0.00006 -0.00008 -0.00039 -0.00047 2.09148 + A53 2.08219 0.00008 0.00099 0.00021 0.00120 2.08340 + A54 2.10862 -0.00002 -0.00088 0.00019 -0.00069 2.10793 + A55 2.08990 0.00014 0.00008 0.00036 0.00044 2.09035 + A56 2.10010 -0.00016 -0.00034 0.00041 0.00008 2.10018 + A57 2.09318 0.00002 0.00026 -0.00078 -0.00052 2.09266 + A58 2.11525 0.00000 -0.00005 -0.00009 -0.00014 2.11511 + A59 2.08184 -0.00002 0.00001 -0.00000 0.00001 2.08185 + A60 2.08604 0.00002 0.00004 0.00010 0.00014 2.08618 + A61 2.06349 -0.00003 0.00000 0.00001 0.00001 2.06350 + A62 2.10625 -0.00007 -0.00033 -0.00017 -0.00051 2.10574 + A63 2.11321 0.00010 0.00031 0.00020 0.00052 2.11372 + A64 2.11431 -0.00006 -0.00004 -0.00001 -0.00005 2.11427 + A65 2.08147 0.00003 0.00005 -0.00002 0.00002 2.08149 + A66 2.08734 0.00003 -0.00001 0.00003 0.00002 2.08736 + A67 1.77774 -0.00020 -0.00110 0.00003 -0.00107 1.77668 + A68 1.92535 0.00010 -0.00054 0.00083 0.00029 1.92564 + A69 1.94321 0.00002 0.00032 -0.00010 0.00022 1.94343 + A70 1.94222 -0.00010 0.00007 -0.00057 -0.00049 1.94172 + A71 1.87938 0.00002 0.00021 0.00032 0.00053 1.87992 + A72 1.87492 0.00000 -0.00047 0.00000 -0.00046 1.87445 + A73 1.89630 -0.00004 0.00040 -0.00048 -0.00007 1.89623 + A74 1.26282 -0.00435 -0.00414 -0.00442 -0.00856 1.25427 + A75 2.12310 0.00033 0.00177 -0.00049 0.00127 2.12438 + A76 2.13413 -0.00035 -0.00213 0.00073 -0.00141 2.13272 + A77 2.02592 0.00003 0.00037 -0.00026 0.00011 2.02604 + A78 2.12633 0.00016 -0.00022 0.00052 0.00030 2.12662 + A79 2.07657 -0.00006 0.00021 -0.00035 -0.00015 2.07642 + A80 2.08024 -0.00010 0.00001 -0.00016 -0.00015 2.08010 + A81 2.12621 -0.00011 -0.00020 -0.00015 -0.00035 2.12586 + A82 2.07705 -0.00003 -0.00017 -0.00024 -0.00041 2.07664 + A83 2.07990 0.00014 0.00037 0.00038 0.00075 2.08065 + A84 2.12183 -0.00004 0.00007 -0.00043 -0.00036 2.12148 + A85 2.07822 0.00001 -0.00009 0.00009 0.00000 2.07822 + A86 2.08305 0.00004 0.00001 0.00036 0.00037 2.08342 + A87 2.12215 0.00007 -0.00016 0.00031 0.00015 2.12230 + A88 2.07693 0.00000 0.00016 0.00014 0.00030 2.07722 + A89 2.08411 -0.00007 0.00001 -0.00045 -0.00045 2.08366 + A90 2.04370 -0.00010 0.00011 -0.00002 0.00008 2.04379 + A91 2.12029 0.00075 0.00055 0.00103 0.00157 2.12187 + A92 2.11919 -0.00064 -0.00065 -0.00101 -0.00167 2.11752 + A93 1.94205 0.00006 0.00037 -0.00056 -0.00018 1.94186 + A94 1.94247 0.00027 -0.00029 0.00042 0.00013 1.94260 + A95 1.94029 -0.00004 -0.00022 0.00100 0.00078 1.94107 + A96 1.87303 -0.00027 -0.00040 -0.00057 -0.00097 1.87206 + A97 1.88018 -0.00008 0.00049 -0.00133 -0.00084 1.87934 + A98 1.88280 0.00004 0.00005 0.00098 0.00103 1.88383 + D1 -0.00117 -0.00009 -0.00214 -0.00124 -0.00338 -0.00454 + D2 3.13395 -0.00004 -0.00229 0.00039 -0.00190 3.13205 + D3 -3.12901 -0.00007 -0.00040 -0.00251 -0.00291 -3.13192 + D4 0.00610 -0.00002 -0.00055 -0.00087 -0.00143 0.00468 + D5 0.00909 0.00008 0.00256 0.00002 0.00258 0.01167 + D6 -3.10492 -0.00011 0.00007 -0.00491 -0.00484 -3.10976 + D7 3.13712 0.00006 0.00084 0.00127 0.00211 3.13923 + D8 0.02310 -0.00012 -0.00164 -0.00367 -0.00531 0.01780 + D9 -0.00911 0.00006 0.00009 0.00134 0.00143 -0.00768 + D10 3.13618 0.00006 0.00095 0.00143 0.00239 3.13857 + D11 3.13896 0.00002 0.00025 -0.00029 -0.00004 3.13891 + D12 0.00107 0.00001 0.00111 -0.00020 0.00091 0.00197 + D13 0.01087 -0.00003 0.00144 -0.00021 0.00122 0.01209 + D14 -3.12828 -0.00003 0.00338 0.00129 0.00466 -3.12361 + D15 -3.13432 -0.00002 0.00060 -0.00030 0.00030 -3.13402 + D16 0.00972 -0.00002 0.00254 0.00120 0.00374 0.01346 + D17 -0.00266 0.00002 -0.00098 -0.00106 -0.00204 -0.00470 + D18 3.13254 0.00001 0.00101 0.00358 0.00458 3.13712 + D19 3.13646 0.00002 -0.00295 -0.00257 -0.00551 3.13095 + D20 -0.01153 0.00001 -0.00096 0.00207 0.00111 -0.01042 + D21 3.09368 0.00031 -0.00446 -0.00146 -0.00592 3.08776 + D22 -0.04263 -0.00002 -0.00525 -0.00089 -0.00613 -0.04876 + D23 -0.04535 0.00031 -0.00243 0.00010 -0.00234 -0.04769 + D24 3.10153 -0.00002 -0.00322 0.00067 -0.00255 3.09898 + D25 -0.00722 -0.00004 -0.00099 0.00116 0.00017 -0.00706 + D26 3.10633 0.00015 0.00150 0.00619 0.00769 3.11403 + D27 3.14097 -0.00003 -0.00304 -0.00363 -0.00667 3.13430 + D28 -0.02865 0.00016 -0.00055 0.00140 0.00085 -0.02780 + D29 -3.05872 0.00005 0.00038 0.00178 0.00226 -3.05646 + D30 -2.13118 -0.00009 0.00596 0.00021 0.00606 -2.12511 + D31 0.07665 0.00004 0.00231 0.00628 0.00870 0.08535 + D32 1.00420 -0.00010 0.00789 0.00472 0.01250 1.01670 + D33 -1.45395 -0.00085 0.00046 0.00062 0.00082 -1.45312 + D34 1.73165 -0.00064 -0.00685 0.00195 -0.00517 1.72648 + D35 3.10682 0.00041 0.00778 -0.00133 0.00673 3.11355 + D36 0.00924 0.00062 0.00047 0.00000 0.00073 0.00997 + D37 0.06724 0.00047 -0.00135 0.01659 0.01577 0.08300 + D38 1.60042 0.00149 0.00727 0.01161 0.01835 1.61877 + D39 3.07460 0.00036 -0.00129 -0.00104 -0.00232 3.07227 + D40 -0.08159 0.00034 0.00002 0.00020 0.00023 -0.08135 + D41 -0.11522 0.00015 0.00673 -0.00237 0.00435 -0.11087 + D42 3.01178 0.00012 0.00804 -0.00113 0.00691 3.01869 + D43 2.29398 -0.00006 -0.01184 0.00169 -0.01015 2.28383 + D44 -0.84716 -0.00012 -0.01187 0.00051 -0.01137 -0.85853 + D45 -0.83354 -0.00004 -0.01312 0.00047 -0.01265 -0.84619 + D46 2.30850 -0.00009 -0.01315 -0.00072 -0.01387 2.29464 + D47 2.55499 0.00053 -0.00708 0.00500 -0.00207 2.55292 + D48 -0.60114 0.00050 -0.00575 0.00623 0.00048 -0.60065 + D49 -3.12523 -0.00005 0.00043 -0.00135 -0.00092 -3.12616 + D50 0.00635 -0.00005 0.00025 -0.00109 -0.00084 0.00551 + D51 0.01591 -0.00000 0.00046 -0.00016 0.00030 0.01620 + D52 -3.13569 0.00001 0.00028 0.00010 0.00038 -3.13531 + D53 3.12992 0.00006 0.00042 0.00088 0.00129 3.13122 + D54 -0.02357 0.00006 -0.00111 0.00282 0.00170 -0.02187 + D55 -0.01123 0.00000 0.00038 -0.00028 0.00010 -0.01112 + D56 3.11846 0.00000 -0.00115 0.00166 0.00051 3.11897 + D57 -0.01180 -0.00001 -0.00065 0.00022 -0.00043 -0.01223 + D58 3.13018 0.00001 -0.00084 0.00056 -0.00028 3.12990 + D59 3.13981 -0.00001 -0.00047 -0.00005 -0.00052 3.13929 + D60 -0.00140 -0.00000 -0.00066 0.00029 -0.00037 -0.00177 + D61 0.00239 -0.00000 -0.00104 0.00067 -0.00037 0.00202 + D62 3.13710 0.00002 -0.00068 0.00102 0.00034 3.13744 + D63 -3.12722 -0.00000 0.00050 -0.00127 -0.00077 -3.12800 + D64 0.00748 0.00001 0.00086 -0.00093 -0.00007 0.00742 + D65 0.00287 0.00001 -0.00001 0.00017 0.00017 0.00304 + D66 -3.13495 0.00000 0.00018 -0.00020 -0.00003 -3.13498 + D67 -3.13910 -0.00001 0.00018 -0.00017 0.00002 -3.13909 + D68 0.00626 -0.00001 0.00036 -0.00054 -0.00018 0.00608 + D69 0.00184 -0.00000 0.00085 -0.00062 0.00023 0.00207 + D70 3.13966 0.00000 0.00067 -0.00024 0.00043 3.14009 + D71 -3.13283 -0.00002 0.00049 -0.00096 -0.00048 -3.13331 + D72 0.00499 -0.00002 0.00030 -0.00059 -0.00028 0.00471 + D73 0.00448 -0.00002 0.00008 0.00040 0.00048 0.00496 + D74 3.11530 0.00007 0.00121 0.00069 0.00190 3.11720 + D75 3.13834 -0.00004 0.00031 -0.00013 0.00018 3.13852 + D76 -0.03402 0.00005 0.00143 0.00017 0.00160 -0.03242 + D77 0.01748 -0.00000 -0.00017 -0.00024 -0.00041 0.01708 + D78 -3.13657 -0.00001 -0.00025 -0.00049 -0.00074 -3.13732 + D79 -3.11639 0.00002 -0.00039 0.00028 -0.00011 -3.11651 + D80 0.01274 0.00001 -0.00048 0.00003 -0.00045 0.01229 + D81 -0.02309 0.00002 0.00049 -0.00062 -0.00013 -0.02322 + D82 3.12032 0.00012 -0.00007 0.00047 0.00040 3.12073 + D83 -3.13343 -0.00007 -0.00069 -0.00092 -0.00161 -3.13504 + D84 0.00998 0.00003 -0.00125 0.00017 -0.00108 0.00890 + D85 2.10342 0.00029 -0.02399 0.00667 -0.01732 2.08611 + D86 -1.06925 0.00038 -0.02283 0.00696 -0.01587 -1.08512 + D87 0.02031 0.00001 -0.00099 0.00068 -0.00031 0.02000 + D88 -3.13330 0.00004 -0.00033 0.00095 0.00062 -3.13268 + D89 -3.12310 -0.00009 -0.00043 -0.00040 -0.00084 -3.12393 + D90 0.00649 -0.00006 0.00023 -0.00014 0.00009 0.00658 + D91 0.00121 -0.00003 0.00089 -0.00050 0.00039 0.00160 + D92 -3.11692 -0.00010 0.00160 -0.00236 -0.00076 -3.11768 + D93 -3.12834 -0.00005 0.00023 -0.00077 -0.00054 -3.12888 + D94 0.03671 -0.00013 0.00094 -0.00263 -0.00169 0.03502 + D95 -0.02020 0.00003 -0.00031 0.00028 -0.00002 -0.02022 + D96 3.13390 0.00004 -0.00022 0.00053 0.00031 3.13421 + D97 3.09783 0.00010 -0.00103 0.00215 0.00112 3.09895 + D98 -0.03125 0.00011 -0.00094 0.00240 0.00146 -0.02980 + D99 1.42392 0.00001 -0.02628 0.00515 -0.02113 1.40279 + D100 -2.77373 0.00012 -0.02617 0.00604 -0.02013 -2.79386 + D101 -0.65538 0.00000 -0.02538 0.00497 -0.02042 -0.67580 + D102 -1.69353 -0.00006 -0.02554 0.00324 -0.02230 -1.71584 + D103 0.39200 0.00005 -0.02544 0.00413 -0.02131 0.37069 + D104 2.51035 -0.00007 -0.02465 0.00305 -0.02159 2.48875 + D105 1.04992 0.00023 0.00720 0.00800 0.01520 1.06512 + D106 -2.10038 0.00066 0.00753 0.00457 0.01210 -2.08828 + D107 3.11108 0.00035 -0.00140 -0.00399 -0.00540 3.10568 + D108 -0.01992 0.00022 -0.00110 -0.00469 -0.00580 -0.02572 + D109 -0.02231 -0.00005 -0.00171 -0.00077 -0.00247 -0.02479 + D110 3.12987 -0.00017 -0.00140 -0.00147 -0.00287 3.12700 + D111 -3.11931 -0.00029 0.00051 0.00567 0.00617 -3.11314 + D112 0.01554 -0.00023 0.00041 0.00449 0.00489 0.02043 + D113 0.01403 0.00011 0.00082 0.00242 0.00324 0.01727 + D114 -3.13431 0.00017 0.00072 0.00124 0.00196 -3.13235 + D115 0.01358 -0.00007 0.00168 -0.00217 -0.00049 0.01309 + D116 3.14119 -0.00001 0.00089 0.00005 0.00094 -3.14106 + D117 -3.13862 0.00006 0.00138 -0.00147 -0.00009 -3.13872 + D118 -0.01101 0.00012 0.00059 0.00075 0.00134 -0.00967 + D119 0.00335 -0.00006 0.00013 -0.00122 -0.00109 0.00225 + D120 -3.13875 -0.00005 -0.00010 -0.00127 -0.00138 -3.14013 + D121 -3.13149 -0.00012 0.00023 -0.00003 0.00019 -3.13130 + D122 0.00960 -0.00011 -0.00001 -0.00008 -0.00009 0.00950 + D123 0.00448 0.00012 -0.00065 0.00336 0.00271 0.00719 + D124 -3.13728 0.00008 -0.00206 0.00023 -0.00185 -3.13913 + D125 -3.12309 0.00006 0.00013 0.00114 0.00128 -3.12181 + D126 0.01833 0.00002 -0.00128 -0.00199 -0.00328 0.01505 + D127 -0.01277 -0.00006 -0.00023 -0.00170 -0.00193 -0.01470 + D128 3.12900 -0.00002 0.00120 0.00143 0.00261 3.13161 + D129 3.12933 -0.00006 0.00001 -0.00166 -0.00165 3.12768 + D130 -0.01209 -0.00003 0.00144 0.00147 0.00290 -0.00919 + D131 1.88795 0.00002 0.00941 0.00105 0.01046 1.89841 + D132 -2.30710 -0.00010 0.00896 0.00023 0.00920 -2.29790 + D133 -0.20777 0.00010 0.00868 0.00244 0.01112 -0.19665 + D134 -1.25382 -0.00002 0.00793 -0.00222 0.00571 -1.24812 + D135 0.83431 -0.00014 0.00748 -0.00303 0.00444 0.83876 + D136 2.93364 0.00006 0.00720 -0.00083 0.00637 2.94001 + Item Value Threshold Converged? + Maximum Force 0.004347 0.000450 NO + RMS Force 0.000340 0.000300 NO + Maximum Displacement 0.138058 0.001800 NO + RMS Displacement 0.030581 0.001200 NO + Predicted change in Energy=-4.198455D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.111417 -1.019994 2.556378 + 2 6 0 2.164778 -1.835324 2.953195 + 3 6 0 3.024163 -2.368727 2.002281 + 4 6 0 2.843848 -2.107221 0.644362 + 5 6 0 1.784787 -1.284444 0.285990 + 6 6 0 0.916892 -0.731094 1.210794 + 7 1 0 0.439995 -0.591187 3.291404 + 8 1 0 2.318428 -2.051117 4.004497 + 9 1 0 3.852685 -3.004253 2.292385 + 10 1 0 0.113448 -0.072357 0.910550 + 11 53 0 1.531744 -0.889966 -1.799342 + 12 6 0 3.774426 -2.712792 -0.397449 + 13 8 0 3.459046 -2.442272 -1.597666 + 14 8 0 4.725202 -3.398836 -0.018850 + 15 6 0 -0.048977 0.478676 -1.489502 + 16 6 0 -1.335800 0.157095 -1.315611 + 17 6 0 -2.314773 1.234503 -1.020109 + 18 6 0 -3.514303 1.345270 -1.726902 + 19 6 0 -2.024005 2.153792 -0.011174 + 20 6 0 -4.399386 2.375140 -1.438128 + 21 1 0 -3.749903 0.631100 -2.508408 + 22 6 0 -2.915189 3.180201 0.279574 + 23 1 0 -1.102145 2.055502 0.552265 + 24 6 0 -4.103334 3.293584 -0.433709 + 25 1 0 -5.323828 2.461197 -1.998500 + 26 1 0 -2.681607 3.887128 1.068171 + 27 1 0 -4.800198 4.093048 -0.207000 + 28 6 0 -4.537584 -1.818572 -0.635947 + 29 6 0 -3.237402 -1.537270 -0.230048 + 30 6 0 -2.965783 -1.308588 1.118527 + 31 6 0 -3.999336 -1.335821 2.043586 + 32 6 0 -5.312923 -1.612773 1.653473 + 33 6 0 -5.561231 -1.864490 0.304610 + 34 1 0 -4.756332 -1.994591 -1.683308 + 35 1 0 -1.951820 -1.107665 1.446558 + 36 1 0 -3.780218 -1.148460 3.090258 + 37 1 0 -6.571858 -2.088798 -0.021685 + 38 16 0 -1.925263 -1.518348 -1.443088 + 39 1 0 0.289724 1.512756 -1.522243 + 40 6 0 -6.428894 -1.609063 2.661364 + 41 1 0 -6.754746 -0.583277 2.864572 + 42 1 0 -7.294556 -2.166800 2.298072 + 43 1 0 -6.106635 -2.043632 3.610715 + 44 16 0 1.838684 3.630148 -1.701441 + 45 6 0 2.157731 3.021311 -0.071984 + 46 6 0 3.236383 2.159052 0.197455 + 47 6 0 1.361188 3.378649 1.030909 + 48 6 0 3.514900 1.712061 1.485080 + 49 1 0 3.873741 1.842122 -0.622347 + 50 6 0 1.639294 2.921572 2.314608 + 51 1 0 0.510675 4.035314 0.874875 + 52 6 0 2.726871 2.085536 2.573783 + 53 1 0 4.360413 1.046800 1.642062 + 54 1 0 0.992350 3.225193 3.134373 + 55 6 0 3.029736 1.604505 3.968257 + 56 1 0 3.415387 2.417061 4.593797 + 57 1 0 2.131795 1.215396 4.458468 + 58 1 0 3.779125 0.809123 3.958195 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1221536 0.0729292 0.0659349 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5047.4477536064 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5047.3916108379 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5047.3825378029 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.24D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.73D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999975 -0.006698 -0.001647 0.001512 Ang= -0.81 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72501168. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.49D-14 for 4910. + Iteration 1 A*A^-1 deviation from orthogonality is 7.45D-15 for 4910 1298. + Iteration 1 A^-1*A deviation from unit magnitude is 3.49D-14 for 4910. + Iteration 1 A^-1*A deviation from orthogonality is 7.25D-15 for 3151 3149. + Error on total polarization charges = 0.06388 + SCF Done: E(RwB97XD) = -8986.06344665 A.U. after 15 cycles + NFock= 15 Conv=0.43D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.69 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000138544 0.000069794 0.000004712 + 2 6 0.000212610 -0.000286336 -0.000112828 + 3 6 0.000084089 0.000105214 0.000170143 + 4 6 -0.000078689 0.000043126 -0.000232686 + 5 6 0.000012769 -0.000200394 -0.000095149 + 6 6 0.000278051 0.000310022 0.000302900 + 7 1 -0.000045935 0.000068668 0.000031769 + 8 1 0.000021238 -0.000016267 -0.000040304 + 9 1 -0.000024803 -0.000047685 0.000007426 + 10 1 -0.000151349 0.000278406 -0.000193725 + 11 53 0.000056274 0.000465719 0.000956832 + 12 6 -0.000019696 -0.000207092 0.000462332 + 13 8 0.000219043 -0.000019075 -0.000664260 + 14 8 -0.000199258 0.000239884 -0.000052525 + 15 6 -0.000002001 -0.000455905 -0.000551529 + 16 6 -0.000165682 0.000115305 -0.000046687 + 17 6 0.000142653 0.000058399 0.000022704 + 18 6 -0.000024695 0.000029476 -0.000045076 + 19 6 -0.000020355 0.000058591 0.000126293 + 20 6 0.000007799 -0.000032711 -0.000019567 + 21 1 0.000032318 0.000041397 0.000025689 + 22 6 -0.000043783 0.000035841 0.000037604 + 23 1 0.000026440 0.000080923 -0.000030738 + 24 6 0.000038628 -0.000041145 0.000019661 + 25 1 -0.000002703 -0.000007638 0.000017885 + 26 1 0.000010636 0.000011297 -0.000015346 + 27 1 0.000008265 0.000014587 0.000027403 + 28 6 -0.000049792 -0.000122417 -0.000011253 + 29 6 0.000037645 0.000004689 0.000153914 + 30 6 0.000019518 -0.000078263 -0.000036672 + 31 6 -0.000005420 -0.000059568 -0.000059335 + 32 6 0.000077022 0.000211970 -0.000066796 + 33 6 -0.000003808 -0.000037751 -0.000040145 + 34 1 0.000007121 0.000012913 0.000003437 + 35 1 -0.000309531 0.000141147 -0.000190711 + 36 1 0.000024248 0.000051526 -0.000015241 + 37 1 0.000004820 0.000068642 -0.000027214 + 38 16 0.000235050 -0.000021478 0.000121036 + 39 1 0.000015254 -0.000040736 0.000056100 + 40 6 0.000036437 0.000164556 -0.000020833 + 41 1 -0.000007947 -0.000099781 0.000030192 + 42 1 -0.000034630 -0.000094763 0.000045694 + 43 1 -0.000009813 -0.000084700 0.000025500 + 44 16 -0.000688687 0.000515926 0.000511898 + 45 6 0.001225912 -0.001302364 -0.000977355 + 46 6 -0.000109020 0.000564122 -0.000125271 + 47 6 -0.000499607 0.000094610 0.000518309 + 48 6 -0.000367003 -0.000151639 0.000131815 + 49 1 0.000020911 -0.000078206 -0.000020133 + 50 6 -0.000403789 0.000345914 -0.000255098 + 51 1 -0.000044877 -0.000041147 -0.000031768 + 52 6 0.000345296 -0.001003815 -0.000304175 + 53 1 0.000010813 0.000005438 -0.000013400 + 54 1 0.000009484 -0.000006818 0.000049277 + 55 6 -0.000377323 0.000148790 0.000349761 + 56 1 0.000006496 0.000042455 0.000120888 + 57 1 0.000336326 0.000076365 0.000033638 + 58 1 -0.000011513 0.000061981 -0.000068996 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001302364 RMS 0.000262374 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005069636 RMS 0.000387971 + Search for a local minimum. + Step number 57 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 47 50 51 52 53 + 54 55 56 57 + DE= -9.64D-05 DEPred=-4.20D-05 R= 2.30D+00 + TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 1.1041D+00 2.4137D-01 + Trust test= 2.30D+00 RLast= 8.05D-02 DXMaxT set to 6.57D-01 + ITU= 1 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 + ITU= 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 + ITU= 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00004 0.00069 0.00188 0.00387 0.00511 + Eigenvalues --- 0.00775 0.00946 0.01213 0.01487 0.01604 + Eigenvalues --- 0.01675 0.01729 0.01741 0.01770 0.01776 + Eigenvalues --- 0.01786 0.01821 0.01836 0.01873 0.01886 + Eigenvalues --- 0.02076 0.02094 0.02100 0.02139 0.02207 + Eigenvalues --- 0.02251 0.02301 0.02333 0.02389 0.02417 + Eigenvalues --- 0.02449 0.02538 0.02560 0.02581 0.02610 + Eigenvalues --- 0.02668 0.02719 0.02745 0.02783 0.02844 + Eigenvalues --- 0.02870 0.02914 0.02923 0.02940 0.03204 + Eigenvalues --- 0.03533 0.03747 0.05324 0.05599 0.05626 + Eigenvalues --- 0.05765 0.05808 0.06015 0.07084 0.08286 + Eigenvalues --- 0.10139 0.10357 0.10742 0.11049 0.11223 + Eigenvalues --- 0.11338 0.11361 0.11369 0.11543 0.11772 + Eigenvalues --- 0.11797 0.11936 0.12073 0.12107 0.12143 + Eigenvalues --- 0.12195 0.12225 0.12458 0.12556 0.12593 + Eigenvalues --- 0.12703 0.13022 0.14205 0.14354 0.14411 + Eigenvalues --- 0.14524 0.14770 0.15441 0.16136 0.16958 + Eigenvalues --- 0.17173 0.17455 0.18002 0.18255 0.18707 + Eigenvalues --- 0.18805 0.19184 0.19298 0.19360 0.19391 + Eigenvalues --- 0.19521 0.19548 0.19735 0.19941 0.20514 + Eigenvalues --- 0.21310 0.21987 0.22910 0.23369 0.24486 + Eigenvalues --- 0.25407 0.25896 0.27118 0.28421 0.28807 + Eigenvalues --- 0.29185 0.31036 0.31600 0.32392 0.33282 + Eigenvalues --- 0.33681 0.33861 0.34124 0.34171 0.34564 + Eigenvalues --- 0.34655 0.34760 0.35495 0.35711 0.35752 + Eigenvalues --- 0.35821 0.35950 0.36012 0.36020 0.36043 + Eigenvalues --- 0.36081 0.36133 0.36157 0.36218 0.36273 + Eigenvalues --- 0.36314 0.36462 0.36657 0.37196 0.37347 + Eigenvalues --- 0.38728 0.39579 0.40021 0.41643 0.41822 + Eigenvalues --- 0.42211 0.42365 0.42451 0.42999 0.44681 + Eigenvalues --- 0.46544 0.47041 0.47230 0.47702 0.47828 + Eigenvalues --- 0.47934 0.48048 0.48552 0.50813 0.51197 + Eigenvalues --- 0.51670 0.51900 0.55969 0.60504 0.65260 + Eigenvalues --- 0.77819 0.85619 1.48076 + Eigenvalue 1 is 3.82D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 -0.41561 -0.41104 -0.40746 -0.40531 -0.40288 + D104 R14 D133 D131 D136 + 1 -0.40074 0.03688 0.01724 0.01642 0.01601 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 + RFO step: Lambda=-1.26698396D-04. + DidBck=F Rises=F RFO-DIIS coefs: 1.45250 0.30946 -0.80075 0.02641 -0.16178 + RFO-DIIS coefs: 0.20469 -0.16001 0.15153 0.08459 -0.10665 + Iteration 1 RMS(Cart)= 0.04112904 RMS(Int)= 0.00040284 + Iteration 2 RMS(Cart)= 0.00074520 RMS(Int)= 0.00001410 + Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001410 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62651 0.00027 -0.00043 0.00052 0.00008 2.62659 + R2 2.62658 0.00011 -0.00017 0.00009 -0.00008 2.62651 + R3 2.04837 0.00009 0.00011 0.00002 0.00013 2.04849 + R4 2.62345 -0.00018 0.00046 -0.00056 -0.00010 2.62335 + R5 2.04877 -0.00003 0.00003 -0.00005 -0.00002 2.04875 + R6 2.63537 0.00006 -0.00045 0.00040 -0.00005 2.63532 + R7 2.04798 0.00003 -0.00006 -0.00002 -0.00008 2.04790 + R8 2.62325 -0.00011 -0.00024 -0.00002 -0.00026 2.62300 + R9 2.87714 0.00015 -0.00081 0.00040 -0.00042 2.87672 + R10 2.61486 0.00032 -0.00056 0.00066 0.00010 2.61497 + R11 4.03900 -0.00031 -0.00070 -0.00036 -0.00105 4.03795 + R12 2.04370 0.00036 0.00064 0.00008 0.00072 2.04443 + R13 3.99437 -0.00023 0.00276 -0.00230 0.00045 3.99482 + R14 8.56345 -0.00085 0.02026 -0.00516 0.01510 8.57854 + R15 2.40015 0.00055 0.00045 0.00016 0.00060 2.40075 + R16 2.32825 -0.00031 0.00010 -0.00025 -0.00015 2.32811 + R17 2.52797 0.00003 -0.00032 0.00003 -0.00029 2.52769 + R18 2.05721 -0.00003 0.00100 0.00022 0.00122 2.05843 + R19 2.80707 0.00016 0.00028 0.00013 0.00041 2.80747 + R20 3.36500 -0.00005 -0.00068 0.00091 0.00023 3.36523 + R21 2.63933 0.00001 0.00005 -0.00012 -0.00007 2.63926 + R22 2.63723 0.00016 -0.00045 0.00012 -0.00033 2.63690 + R23 2.62352 -0.00005 0.00002 -0.00002 -0.00001 2.62351 + R24 2.04954 -0.00005 0.00011 -0.00007 0.00004 2.04959 + R25 2.62683 0.00001 0.00016 0.00003 0.00019 2.62702 + R26 2.05011 -0.00003 -0.00014 -0.00004 -0.00018 2.04994 + R27 2.63211 0.00000 0.00018 -0.00005 0.00013 2.63224 + R28 2.04930 -0.00001 0.00002 -0.00001 0.00001 2.04931 + R29 2.62755 -0.00006 -0.00015 0.00001 -0.00014 2.62740 + R30 2.04945 -0.00000 0.00004 -0.00003 0.00001 2.04946 + R31 2.04942 0.00001 -0.00000 0.00002 0.00002 2.04944 + R32 2.62825 0.00003 -0.00022 0.00011 -0.00012 2.62814 + R33 2.62842 -0.00003 0.00023 -0.00002 0.00021 2.62863 + R34 2.04911 -0.00001 -0.00009 -0.00002 -0.00010 2.04901 + R35 2.63529 -0.00036 0.00019 -0.00023 -0.00004 2.63525 + R36 3.37703 -0.00002 0.00100 -0.00039 0.00061 3.37764 + R37 2.62169 -0.00009 -0.00042 0.00001 -0.00041 2.62128 + R38 2.04937 -0.00036 -0.00045 -0.00007 -0.00051 2.04885 + R39 2.64184 -0.00003 0.00028 -0.00009 0.00019 2.64203 + R40 2.05158 0.00000 -0.00001 0.00001 -0.00000 2.05158 + R41 2.63510 0.00002 -0.00034 0.00013 -0.00021 2.63489 + R42 2.84167 0.00003 0.00006 -0.00004 0.00002 2.84168 + R43 2.05116 0.00001 0.00001 -0.00002 -0.00001 2.05115 + R44 2.06984 -0.00009 0.00021 -0.00027 -0.00005 2.06979 + R45 2.06354 0.00004 -0.00028 0.00011 -0.00017 2.06337 + R46 2.06488 0.00005 0.00003 0.00016 0.00019 2.06507 + R47 3.34199 -0.00013 -0.00132 0.00056 -0.00076 3.34122 + R48 2.65880 -0.00026 -0.00067 -0.00003 -0.00070 2.65809 + R49 2.65810 0.00044 0.00085 0.00031 0.00116 2.65926 + R50 2.62893 0.00032 0.00017 0.00053 0.00070 2.62963 + R51 2.05168 0.00006 0.00033 -0.00002 0.00031 2.05198 + R52 2.62811 -0.00021 -0.00034 -0.00026 -0.00060 2.62750 + R53 2.05184 -0.00001 -0.00010 0.00001 -0.00009 2.05174 + R54 2.63598 -0.00002 -0.00025 -0.00014 -0.00038 2.63560 + R55 2.05460 -0.00000 -0.00010 0.00005 -0.00005 2.05455 + R56 2.63815 0.00046 0.00107 0.00000 0.00107 2.63922 + R57 2.05515 0.00003 -0.00002 0.00002 -0.00000 2.05515 + R58 2.84570 0.00029 0.00062 -0.00015 0.00047 2.84617 + R59 2.07033 0.00009 0.00009 -0.00001 0.00008 2.07041 + R60 2.06838 -0.00026 -0.00070 0.00000 -0.00070 2.06768 + R61 2.06518 -0.00007 -0.00022 0.00021 -0.00001 2.06518 + A1 2.09947 -0.00001 0.00025 -0.00012 0.00014 2.09961 + A2 2.10355 0.00004 0.00009 -0.00021 -0.00012 2.10343 + A3 2.08008 -0.00003 -0.00037 0.00035 -0.00003 2.08005 + A4 2.09322 0.00008 0.00006 0.00016 0.00022 2.09344 + A5 2.09557 -0.00001 0.00001 -0.00007 -0.00006 2.09551 + A6 2.09439 -0.00007 -0.00007 -0.00009 -0.00015 2.09424 + A7 2.11165 0.00002 -0.00066 0.00036 -0.00029 2.11136 + A8 2.11205 -0.00002 -0.00015 -0.00023 -0.00039 2.11166 + A9 2.05948 0.00000 0.00080 -0.00013 0.00067 2.06015 + A10 2.05010 -0.00004 0.00051 -0.00056 -0.00003 2.05007 + A11 2.10909 -0.00021 0.00234 -0.00151 0.00081 2.10990 + A12 2.12398 0.00025 -0.00286 0.00208 -0.00080 2.12318 + A13 2.14480 0.00018 -0.00003 0.00052 0.00050 2.14530 + A14 2.03935 -0.00054 -0.00109 0.00084 -0.00029 2.03906 + A15 2.09904 0.00036 0.00115 -0.00136 -0.00024 2.09879 + A16 2.06703 -0.00022 -0.00024 -0.00034 -0.00057 2.06647 + A17 2.09364 0.00021 -0.00118 0.00149 0.00029 2.09392 + A18 2.12234 0.00001 0.00158 -0.00117 0.00039 2.12272 + A19 1.63587 0.00089 -0.00578 0.00727 0.00163 1.63749 + A20 1.72642 -0.00103 -0.01786 0.00586 -0.01212 1.71430 + A21 0.92932 -0.00084 -0.00654 -0.00389 -0.01043 0.91890 + A22 1.99340 0.00059 -0.00076 0.00085 0.00009 1.99348 + A23 2.07473 -0.00035 0.00108 -0.00073 0.00035 2.07508 + A24 2.21505 -0.00024 -0.00032 -0.00011 -0.00043 2.21461 + A25 2.19293 0.00056 0.00078 0.00075 0.00150 2.19443 + A26 1.95841 -0.00031 0.00070 -0.00023 0.00044 1.95885 + A27 2.13121 -0.00026 -0.00111 -0.00051 -0.00165 2.12956 + A28 2.07769 -0.00001 0.00048 -0.00028 0.00020 2.07789 + A29 2.13567 -0.00021 0.00222 0.00031 0.00252 2.13819 + A30 2.06977 0.00021 -0.00267 -0.00003 -0.00270 2.06707 + A31 2.12102 -0.00016 0.00032 -0.00077 -0.00045 2.12056 + A32 2.07635 0.00022 -0.00073 0.00080 0.00008 2.07642 + A33 2.08582 -0.00007 0.00041 -0.00003 0.00038 2.08620 + A34 2.09568 0.00004 -0.00040 0.00013 -0.00027 2.09541 + A35 2.09323 -0.00002 0.00016 -0.00018 -0.00002 2.09321 + A36 2.09424 -0.00002 0.00024 0.00004 0.00029 2.09452 + A37 2.09906 -0.00000 -0.00003 -0.00009 -0.00012 2.09895 + A38 2.08615 0.00006 -0.00066 -0.00003 -0.00068 2.08546 + A39 2.09792 -0.00006 0.00067 0.00013 0.00080 2.09872 + A40 2.09861 0.00001 0.00009 -0.00009 -0.00000 2.09860 + A41 2.08846 -0.00002 0.00008 0.00001 0.00009 2.08855 + A42 2.09612 0.00000 -0.00016 0.00007 -0.00009 2.09603 + A43 2.09526 0.00000 -0.00016 0.00004 -0.00012 2.09514 + A44 2.08900 0.00001 0.00013 -0.00002 0.00011 2.08910 + A45 2.09891 -0.00001 0.00004 -0.00002 0.00002 2.09893 + A46 2.09184 0.00002 0.00009 0.00003 0.00012 2.09197 + A47 2.09469 0.00001 -0.00018 0.00010 -0.00007 2.09461 + A48 2.09665 -0.00003 0.00009 -0.00014 -0.00005 2.09660 + A49 2.09131 0.00001 0.00025 -0.00016 0.00009 2.09140 + A50 2.09822 -0.00001 -0.00020 0.00012 -0.00008 2.09814 + A51 2.09362 0.00000 -0.00005 0.00004 -0.00001 2.09361 + A52 2.09148 0.00001 -0.00042 0.00023 -0.00020 2.09128 + A53 2.08340 -0.00020 0.00099 0.00064 0.00163 2.08503 + A54 2.10793 0.00019 -0.00051 -0.00086 -0.00137 2.10656 + A55 2.09035 0.00006 0.00037 -0.00006 0.00031 2.09066 + A56 2.10018 -0.00013 -0.00003 -0.00044 -0.00047 2.09971 + A57 2.09266 0.00007 -0.00034 0.00050 0.00016 2.09282 + A58 2.11511 0.00001 -0.00011 -0.00007 -0.00018 2.11493 + A59 2.08185 -0.00002 0.00006 0.00004 0.00010 2.08195 + A60 2.08618 0.00001 0.00006 0.00003 0.00009 2.08627 + A61 2.06350 -0.00004 -0.00003 0.00013 0.00010 2.06360 + A62 2.10574 -0.00005 -0.00075 -0.00017 -0.00091 2.10483 + A63 2.11372 0.00009 0.00079 0.00006 0.00086 2.11458 + A64 2.11427 -0.00006 -0.00004 -0.00007 -0.00012 2.11415 + A65 2.08149 0.00002 -0.00004 0.00008 0.00004 2.08153 + A66 2.08736 0.00004 0.00007 -0.00000 0.00007 2.08743 + A67 1.77668 0.00034 -0.00120 -0.00087 -0.00207 1.77460 + A68 1.92564 0.00007 -0.00002 0.00061 0.00058 1.92622 + A69 1.94343 0.00000 0.00054 -0.00030 0.00024 1.94367 + A70 1.94172 -0.00007 -0.00063 -0.00015 -0.00078 1.94094 + A71 1.87992 0.00003 0.00066 0.00037 0.00103 1.88095 + A72 1.87445 0.00001 -0.00062 -0.00002 -0.00064 1.87382 + A73 1.89623 -0.00005 0.00007 -0.00050 -0.00042 1.89580 + A74 1.25427 -0.00507 -0.00250 -0.00430 -0.00680 1.24747 + A75 2.12438 0.00039 0.00210 0.00018 0.00227 2.12665 + A76 2.13272 -0.00034 -0.00227 0.00012 -0.00215 2.13056 + A77 2.02604 -0.00004 0.00014 -0.00030 -0.00017 2.02587 + A78 2.12662 0.00009 0.00017 0.00034 0.00052 2.12714 + A79 2.07642 0.00001 -0.00015 0.00024 0.00008 2.07650 + A80 2.08010 -0.00010 -0.00002 -0.00057 -0.00059 2.07951 + A81 2.12586 -0.00001 -0.00034 0.00006 -0.00028 2.12559 + A82 2.07664 -0.00003 -0.00029 -0.00048 -0.00077 2.07587 + A83 2.08065 0.00004 0.00061 0.00042 0.00103 2.08168 + A84 2.12148 0.00001 0.00005 -0.00039 -0.00034 2.12114 + A85 2.07822 -0.00001 -0.00020 0.00008 -0.00012 2.07810 + A86 2.08342 0.00000 0.00014 0.00034 0.00048 2.08390 + A87 2.12230 0.00007 0.00013 0.00013 0.00026 2.12256 + A88 2.07722 0.00000 0.00017 0.00016 0.00033 2.07755 + A89 2.08366 -0.00007 -0.00029 -0.00029 -0.00058 2.08308 + A90 2.04379 -0.00012 -0.00021 0.00016 -0.00007 2.04372 + A91 2.12187 0.00060 0.00079 0.00104 0.00181 2.12368 + A92 2.11752 -0.00048 -0.00057 -0.00120 -0.00178 2.11574 + A93 1.94186 0.00005 0.00023 -0.00001 0.00023 1.94209 + A94 1.94260 0.00024 -0.00032 0.00039 0.00007 1.94267 + A95 1.94107 -0.00012 0.00059 -0.00015 0.00044 1.94152 + A96 1.87206 -0.00020 -0.00086 -0.00026 -0.00112 1.87094 + A97 1.87934 0.00001 -0.00030 -0.00017 -0.00048 1.87886 + A98 1.88383 0.00001 0.00062 0.00019 0.00081 1.88464 + D1 -0.00454 0.00003 -0.00512 0.00131 -0.00381 -0.00835 + D2 3.13205 0.00001 -0.00456 0.00223 -0.00233 3.12972 + D3 -3.13192 0.00002 -0.00253 -0.00074 -0.00326 -3.13518 + D4 0.00468 -0.00000 -0.00197 0.00019 -0.00178 0.00290 + D5 0.01167 -0.00003 0.00429 -0.00246 0.00182 0.01349 + D6 -3.10976 0.00004 -0.00334 -0.00189 -0.00522 -3.11498 + D7 3.13923 -0.00002 0.00173 -0.00045 0.00128 3.14051 + D8 0.01780 0.00005 -0.00590 0.00013 -0.00576 0.01204 + D9 -0.00768 0.00002 0.00148 0.00089 0.00237 -0.00531 + D10 3.13857 -0.00003 0.00357 -0.00017 0.00340 -3.14121 + D11 3.13891 0.00004 0.00092 -0.00003 0.00089 3.13980 + D12 0.00197 -0.00001 0.00301 -0.00109 0.00192 0.00390 + D13 0.01209 -0.00008 0.00281 -0.00183 0.00099 0.01307 + D14 -3.12361 -0.00013 0.00744 -0.00261 0.00485 -3.11877 + D15 -3.13402 -0.00003 0.00078 -0.00080 -0.00002 -3.13404 + D16 0.01346 -0.00008 0.00542 -0.00159 0.00384 0.01730 + D17 -0.00470 0.00008 -0.00368 0.00062 -0.00306 -0.00776 + D18 3.13712 -0.00016 0.00502 -0.00040 0.00462 -3.14144 + D19 3.13095 0.00013 -0.00836 0.00140 -0.00694 3.12400 + D20 -0.01042 -0.00012 0.00035 0.00038 0.00074 -0.00968 + D21 3.08776 0.00028 -0.00108 0.00182 0.00074 3.08850 + D22 -0.04876 0.00006 -0.00158 0.00118 -0.00040 -0.04916 + D23 -0.04769 0.00023 0.00375 0.00101 0.00476 -0.04293 + D24 3.09898 0.00001 0.00325 0.00037 0.00362 3.10260 + D25 -0.00706 -0.00003 0.00017 0.00150 0.00167 -0.00538 + D26 3.11403 -0.00010 0.00787 0.00095 0.00883 3.12286 + D27 3.13430 0.00023 -0.00883 0.00256 -0.00626 3.12804 + D28 -0.02780 0.00016 -0.00113 0.00201 0.00090 -0.02690 + D29 -3.05646 0.00016 -0.00211 -0.00036 -0.00247 -3.05893 + D30 -2.12511 -0.00052 -0.00899 -0.00344 -0.01243 -2.13754 + D31 0.08535 -0.00008 0.00635 -0.00136 0.00499 0.09034 + D32 1.01670 -0.00076 -0.00053 -0.00444 -0.00496 1.01173 + D33 -1.45312 -0.00143 0.00034 -0.00101 -0.00063 -1.45376 + D34 1.72648 -0.00110 -0.00913 -0.00147 -0.01059 1.71588 + D35 3.11355 0.00048 0.01847 -0.00307 0.01539 3.12894 + D36 0.00997 0.00081 0.00900 -0.00353 0.00543 0.01539 + D37 0.08300 -0.00051 0.02212 0.00227 0.02447 0.10747 + D38 1.61877 0.00123 0.02768 0.00632 0.03392 1.65269 + D39 3.07227 0.00039 -0.00214 -0.00063 -0.00277 3.06950 + D40 -0.08135 0.00018 0.00012 -0.00073 -0.00059 -0.08195 + D41 -0.11087 0.00002 0.00830 -0.00012 0.00816 -0.10271 + D42 3.01869 -0.00018 0.01056 -0.00022 0.01033 3.02903 + D43 2.28383 -0.00009 -0.02113 -0.00027 -0.02140 2.26242 + D44 -0.85853 -0.00010 -0.02264 -0.00007 -0.02271 -0.88124 + D45 -0.84619 0.00010 -0.02335 -0.00018 -0.02353 -0.86972 + D46 2.29464 0.00009 -0.02486 0.00002 -0.02483 2.26981 + D47 2.55292 0.00088 -0.00444 0.00035 -0.00409 2.54883 + D48 -0.60065 0.00068 -0.00216 0.00025 -0.00191 -0.60256 + D49 -3.12616 -0.00003 -0.00080 0.00010 -0.00071 -3.12686 + D50 0.00551 -0.00002 -0.00091 -0.00009 -0.00101 0.00451 + D51 0.01620 -0.00002 0.00071 -0.00010 0.00061 0.01681 + D52 -3.13531 -0.00001 0.00060 -0.00029 0.00031 -3.13501 + D53 3.13122 0.00002 0.00199 -0.00055 0.00143 3.13265 + D54 -0.02187 0.00005 0.00050 0.00101 0.00151 -0.02037 + D55 -0.01112 0.00001 0.00051 -0.00035 0.00016 -0.01097 + D56 3.11897 0.00004 -0.00098 0.00120 0.00023 3.11920 + D57 -0.01223 0.00001 -0.00101 0.00025 -0.00076 -0.01299 + D58 3.12990 0.00001 -0.00117 0.00047 -0.00070 3.12919 + D59 3.13929 -0.00000 -0.00090 0.00044 -0.00046 3.13883 + D60 -0.00177 0.00000 -0.00106 0.00066 -0.00040 -0.00217 + D61 0.00202 0.00000 -0.00142 0.00066 -0.00076 0.00126 + D62 3.13744 0.00002 -0.00050 0.00075 0.00025 3.13768 + D63 -3.12800 -0.00002 0.00008 -0.00090 -0.00083 -3.12882 + D64 0.00742 -0.00001 0.00100 -0.00081 0.00018 0.00760 + D65 0.00304 0.00000 0.00010 0.00006 0.00016 0.00320 + D66 -3.13498 -0.00000 0.00016 -0.00015 0.00001 -3.13497 + D67 -3.13909 -0.00000 0.00026 -0.00017 0.00010 -3.13899 + D68 0.00608 -0.00001 0.00033 -0.00037 -0.00004 0.00603 + D69 0.00207 -0.00001 0.00112 -0.00051 0.00061 0.00268 + D70 3.14009 -0.00000 0.00105 -0.00030 0.00075 3.14084 + D71 -3.13331 -0.00002 0.00019 -0.00060 -0.00041 -3.13372 + D72 0.00471 -0.00002 0.00013 -0.00039 -0.00027 0.00444 + D73 0.00496 -0.00001 -0.00004 0.00089 0.00085 0.00581 + D74 3.11720 0.00005 0.00223 0.00097 0.00320 3.12040 + D75 3.13852 -0.00003 -0.00017 0.00032 0.00015 3.13868 + D76 -0.03242 0.00004 0.00210 0.00040 0.00251 -0.02991 + D77 0.01708 -0.00001 -0.00010 -0.00087 -0.00096 0.01611 + D78 -3.13732 -0.00001 -0.00077 -0.00065 -0.00143 -3.13874 + D79 -3.11651 0.00001 0.00003 -0.00031 -0.00027 -3.11678 + D80 0.01229 0.00001 -0.00065 -0.00009 -0.00073 0.01155 + D81 -0.02322 0.00001 0.00043 -0.00051 -0.00007 -0.02329 + D82 3.12073 0.00007 0.00096 -0.00098 -0.00002 3.12070 + D83 -3.13504 -0.00005 -0.00190 -0.00061 -0.00251 -3.13754 + D84 0.00890 0.00001 -0.00137 -0.00109 -0.00245 0.00645 + D85 2.08611 0.00021 -0.02826 0.00069 -0.02757 2.05854 + D86 -1.08512 0.00028 -0.02596 0.00079 -0.02517 -1.11029 + D87 0.02000 0.00001 -0.00071 0.00009 -0.00061 0.01939 + D88 -3.13268 0.00002 0.00078 -0.00003 0.00076 -3.13192 + D89 -3.12393 -0.00005 -0.00123 0.00057 -0.00067 -3.12460 + D90 0.00658 -0.00004 0.00026 0.00045 0.00070 0.00728 + D91 0.00160 -0.00003 0.00057 -0.00006 0.00051 0.00211 + D92 -3.11768 -0.00009 -0.00039 -0.00153 -0.00192 -3.11960 + D93 -3.12888 -0.00004 -0.00092 0.00006 -0.00086 -3.12975 + D94 0.03502 -0.00010 -0.00188 -0.00141 -0.00329 0.03173 + D95 -0.02022 0.00003 -0.00016 0.00045 0.00029 -0.01994 + D96 3.13421 0.00003 0.00051 0.00023 0.00075 3.13496 + D97 3.09895 0.00009 0.00078 0.00193 0.00270 3.10166 + D98 -0.02980 0.00009 0.00146 0.00171 0.00317 -0.02663 + D99 1.40279 0.00001 -0.03596 0.00074 -0.03523 1.36757 + D100 -2.79386 0.00010 -0.03480 0.00141 -0.03339 -2.82726 + D101 -0.67580 -0.00001 -0.03477 0.00046 -0.03431 -0.71011 + D102 -1.71584 -0.00005 -0.03694 -0.00078 -0.03772 -1.75356 + D103 0.37069 0.00004 -0.03578 -0.00011 -0.03588 0.33481 + D104 2.48875 -0.00007 -0.03574 -0.00105 -0.03680 2.45195 + D105 1.06512 0.00013 0.00944 0.00306 0.01250 1.07761 + D106 -2.08828 0.00069 0.00467 0.00352 0.00819 -2.08009 + D107 3.10568 0.00047 -0.00704 0.00039 -0.00666 3.09902 + D108 -0.02572 0.00035 -0.00704 -0.00021 -0.00726 -0.03298 + D109 -0.02479 -0.00005 -0.00254 -0.00005 -0.00259 -0.02737 + D110 3.12700 -0.00018 -0.00253 -0.00065 -0.00318 3.12382 + D111 -3.11314 -0.00042 0.00664 0.00074 0.00738 -3.10576 + D112 0.02043 -0.00035 0.00517 0.00016 0.00532 0.02575 + D113 0.01727 0.00011 0.00213 0.00118 0.00332 0.02059 + D114 -3.13235 0.00019 0.00067 0.00060 0.00127 -3.13108 + D115 0.01309 -0.00006 0.00117 -0.00125 -0.00008 0.01300 + D116 -3.14106 0.00001 0.00079 0.00086 0.00165 -3.13941 + D117 -3.13872 0.00007 0.00116 -0.00064 0.00052 -3.13820 + D118 -0.00967 0.00014 0.00078 0.00147 0.00224 -0.00743 + D119 0.00225 -0.00006 -0.00036 -0.00107 -0.00143 0.00082 + D120 -3.14013 -0.00005 -0.00094 -0.00042 -0.00137 -3.14150 + D121 -3.13130 -0.00014 0.00112 -0.00048 0.00063 -3.13067 + D122 0.00950 -0.00013 0.00053 0.00017 0.00070 0.01020 + D123 0.00719 0.00011 0.00070 0.00137 0.00207 0.00927 + D124 -3.13913 0.00015 -0.00497 0.00186 -0.00312 3.14093 + D125 -3.12181 0.00004 0.00109 -0.00074 0.00035 -3.12147 + D126 0.01505 0.00008 -0.00459 -0.00026 -0.00485 0.01020 + D127 -0.01470 -0.00005 -0.00110 -0.00023 -0.00133 -0.01603 + D128 3.13161 -0.00010 0.00457 -0.00073 0.00383 3.13544 + D129 3.12768 -0.00006 -0.00052 -0.00089 -0.00140 3.12628 + D130 -0.00919 -0.00011 0.00515 -0.00138 0.00376 -0.00543 + D131 1.89841 -0.00004 0.01436 -0.00082 0.01353 1.91194 + D132 -2.29790 -0.00010 0.01322 -0.00091 0.01231 -2.28559 + D133 -0.19665 -0.00001 0.01419 -0.00050 0.01369 -0.18296 + D134 -1.24812 0.00001 0.00844 -0.00031 0.00813 -1.23999 + D135 0.83876 -0.00005 0.00730 -0.00039 0.00691 0.84566 + D136 2.94001 0.00004 0.00827 0.00001 0.00829 2.94829 + Item Value Threshold Converged? + Maximum Force 0.005070 0.000450 NO + RMS Force 0.000388 0.000300 NO + Maximum Displacement 0.180079 0.001800 NO + RMS Displacement 0.041074 0.001200 NO + Predicted change in Energy=-5.021818D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.119006 -1.018302 2.542565 + 2 6 0 2.181127 -1.824785 2.934226 + 3 6 0 3.042097 -2.348787 1.979606 + 4 6 0 2.856231 -2.084144 0.623071 + 5 6 0 1.790941 -1.267193 0.270405 + 6 6 0 0.919661 -0.724967 1.198690 + 7 1 0 0.444554 -0.599409 3.280626 + 8 1 0 2.339542 -2.042144 3.984484 + 9 1 0 3.875309 -2.979769 2.266021 + 10 1 0 0.105990 -0.076673 0.901900 + 11 53 0 1.524710 -0.875229 -1.813187 + 12 6 0 3.783953 -2.683733 -0.424408 + 13 8 0 3.463262 -2.409587 -1.622732 + 14 8 0 4.738520 -3.367983 -0.052411 + 15 6 0 -0.065386 0.481926 -1.499193 + 16 6 0 -1.349515 0.152829 -1.320674 + 17 6 0 -2.333716 1.224155 -1.019392 + 18 6 0 -3.525055 1.343843 -1.738406 + 19 6 0 -2.056887 2.126756 0.008120 + 20 6 0 -4.415616 2.367138 -1.443194 + 21 1 0 -3.749643 0.642101 -2.534311 + 22 6 0 -2.954060 3.146073 0.305796 + 23 1 0 -1.141191 2.020490 0.579919 + 24 6 0 -4.133622 3.269100 -0.419877 + 25 1 0 -5.333382 2.461035 -2.013210 + 26 1 0 -2.731415 3.840319 1.108699 + 27 1 0 -4.834829 4.063376 -0.188336 + 28 6 0 -4.544593 -1.797574 -0.618045 + 29 6 0 -3.235922 -1.545750 -0.220361 + 30 6 0 -2.947720 -1.344681 1.129151 + 31 6 0 -3.972433 -1.369530 2.063736 + 32 6 0 -5.294528 -1.616268 1.681801 + 33 6 0 -5.560153 -1.840677 0.331533 + 34 1 0 -4.776282 -1.952166 -1.665949 + 35 1 0 -1.927465 -1.167015 1.450121 + 36 1 0 -3.740142 -1.203018 3.111089 + 37 1 0 -6.577814 -2.040584 0.011311 + 38 16 0 -1.933675 -1.524874 -1.444454 + 39 1 0 0.266909 1.518981 -1.523898 + 40 6 0 -6.399374 -1.612353 2.701886 + 41 1 0 -6.680815 -0.584547 2.954974 + 42 1 0 -7.290391 -2.118694 2.325144 + 43 1 0 -6.084942 -2.101574 3.627076 + 44 16 0 1.761040 3.655490 -1.656870 + 45 6 0 2.132135 3.017827 -0.050055 + 46 6 0 3.237606 2.178593 0.178302 + 47 6 0 1.352236 3.334063 1.077783 + 48 6 0 3.559106 1.716733 1.450979 + 49 1 0 3.862103 1.890886 -0.662131 + 50 6 0 1.673685 2.863216 2.345942 + 51 1 0 0.481698 3.970744 0.952786 + 52 6 0 2.789357 2.052053 2.564637 + 53 1 0 4.425289 1.071555 1.575553 + 54 1 0 1.039461 3.135334 3.186447 + 55 6 0 3.133826 1.553338 3.943420 + 56 1 0 3.502760 2.365684 4.579305 + 57 1 0 2.258833 1.124707 4.441283 + 58 1 0 3.909796 0.784813 3.904066 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1228063 0.0727243 0.0660277 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5049.0952290659 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5049.0390003030 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5049.0299242097 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.26D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.75D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999989 -0.003118 -0.003238 -0.001559 Ang= -0.55 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72678252. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 4919. + Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1386 88. + Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 4919. + Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 4856 3772. + Error on total polarization charges = 0.06388 + SCF Done: E(RwB97XD) = -8986.06351041 A.U. after 16 cycles + NFock= 16 Conv=0.26D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.70 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000415515 0.000255085 0.000097307 + 2 6 0.000131697 -0.000325304 -0.000101072 + 3 6 0.000155558 0.000183293 0.000196725 + 4 6 -0.000205448 -0.000037299 -0.000272096 + 5 6 -0.000400928 -0.000129315 -0.000073342 + 6 6 -0.000107021 0.000323597 0.000257306 + 7 1 -0.000007941 0.000070298 0.000018051 + 8 1 -0.000028767 -0.000039701 -0.000037793 + 9 1 0.000014043 -0.000068903 -0.000032989 + 10 1 0.000183655 0.000230301 -0.000145946 + 11 53 -0.000011016 0.000692924 0.000463356 + 12 6 0.000311537 -0.000087933 0.000274184 + 13 8 0.000250989 -0.000254935 -0.000371307 + 14 8 -0.000253039 0.000197297 -0.000003297 + 15 6 0.000106627 -0.000176326 0.000138630 + 16 6 -0.000110771 0.000118413 -0.000028341 + 17 6 0.000135500 0.000045862 0.000043724 + 18 6 0.000028613 0.000022812 -0.000039527 + 19 6 -0.000048640 0.000101765 0.000103639 + 20 6 0.000008576 -0.000003377 -0.000004730 + 21 1 0.000019997 0.000001089 0.000045732 + 22 6 0.000007533 0.000019619 0.000015678 + 23 1 0.000156335 0.000088220 -0.000040118 + 24 6 -0.000001889 -0.000037440 0.000002669 + 25 1 -0.000012705 -0.000010864 0.000025734 + 26 1 0.000006660 0.000002133 -0.000011043 + 27 1 0.000008501 0.000012230 0.000023750 + 28 6 -0.000028433 -0.000088103 -0.000048212 + 29 6 -0.000063077 -0.000005786 -0.000016573 + 30 6 0.000031824 -0.000043912 -0.000042372 + 31 6 -0.000045757 0.000018353 -0.000038919 + 32 6 0.000038988 0.000128926 -0.000008859 + 33 6 -0.000021915 -0.000009906 -0.000044854 + 34 1 0.000003219 -0.000001523 -0.000018594 + 35 1 -0.000118194 0.000063569 -0.000137404 + 36 1 0.000010506 0.000013146 0.000016099 + 37 1 0.000005772 0.000032233 -0.000018737 + 38 16 0.000153760 -0.000191985 0.000060818 + 39 1 -0.000160610 -0.000208034 -0.000145508 + 40 6 0.000113911 0.000210529 0.000014518 + 41 1 -0.000030750 -0.000117626 0.000001897 + 42 1 -0.000048250 -0.000079964 0.000015443 + 43 1 -0.000032377 -0.000096468 0.000029964 + 44 16 -0.000635398 0.000267367 0.000153561 + 45 6 0.001125743 -0.000821453 -0.000509970 + 46 6 -0.000046635 0.000266793 -0.000255170 + 47 6 -0.000229311 -0.000129023 0.000287892 + 48 6 -0.000451397 -0.000039440 0.000173293 + 49 1 0.000070567 0.000042097 0.000017198 + 50 6 -0.000284934 0.000181387 -0.000197246 + 51 1 -0.000053898 -0.000023359 0.000085450 + 52 6 -0.000131231 -0.000882484 -0.000125154 + 53 1 -0.000045563 -0.000047396 0.000006664 + 54 1 -0.000021005 -0.000009266 0.000041039 + 55 6 0.000105825 0.000300705 0.000168741 + 56 1 0.000049859 0.000063934 0.000042565 + 57 1 0.000110799 0.000004958 0.000056931 + 58 1 -0.000125210 0.000008192 -0.000109389 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001125743 RMS 0.000203890 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005565559 RMS 0.000418592 + Search for a local minimum. + Step number 58 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 52 53 54 55 56 + 57 58 + DE= -6.38D-05 DEPred=-5.02D-05 R= 1.27D+00 + TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.1041D+00 3.7916D-01 + Trust test= 1.27D+00 RLast= 1.26D-01 DXMaxT set to 6.57D-01 + ITU= 1 1 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 + ITU= 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 + ITU= 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00004 0.00072 0.00250 0.00356 0.00603 + Eigenvalues --- 0.00737 0.00949 0.01093 0.01473 0.01614 + Eigenvalues --- 0.01677 0.01695 0.01739 0.01770 0.01778 + Eigenvalues --- 0.01788 0.01830 0.01843 0.01893 0.01954 + Eigenvalues --- 0.02023 0.02089 0.02103 0.02130 0.02193 + Eigenvalues --- 0.02266 0.02303 0.02332 0.02390 0.02414 + Eigenvalues --- 0.02452 0.02528 0.02558 0.02581 0.02623 + Eigenvalues --- 0.02670 0.02708 0.02751 0.02779 0.02862 + Eigenvalues --- 0.02871 0.02910 0.02931 0.02969 0.03203 + Eigenvalues --- 0.03468 0.03733 0.05458 0.05589 0.05634 + Eigenvalues --- 0.05748 0.05789 0.06124 0.06463 0.08188 + Eigenvalues --- 0.10164 0.10366 0.10742 0.11022 0.11223 + Eigenvalues --- 0.11333 0.11362 0.11380 0.11545 0.11773 + Eigenvalues --- 0.11803 0.11929 0.12068 0.12108 0.12146 + Eigenvalues --- 0.12198 0.12225 0.12337 0.12561 0.12591 + Eigenvalues --- 0.12706 0.13029 0.14184 0.14353 0.14364 + Eigenvalues --- 0.14524 0.14753 0.15111 0.15728 0.16957 + Eigenvalues --- 0.17170 0.17461 0.18012 0.18256 0.18713 + Eigenvalues --- 0.18741 0.19184 0.19306 0.19362 0.19388 + Eigenvalues --- 0.19519 0.19543 0.19709 0.19844 0.20511 + Eigenvalues --- 0.21142 0.21503 0.22647 0.23306 0.24426 + Eigenvalues --- 0.25328 0.25917 0.27103 0.28364 0.28820 + Eigenvalues --- 0.29216 0.31181 0.31446 0.32397 0.33251 + Eigenvalues --- 0.33671 0.33682 0.34022 0.34169 0.34547 + Eigenvalues --- 0.34640 0.34747 0.35511 0.35707 0.35750 + Eigenvalues --- 0.35822 0.35938 0.36012 0.36020 0.36039 + Eigenvalues --- 0.36078 0.36137 0.36163 0.36214 0.36275 + Eigenvalues --- 0.36313 0.36500 0.36634 0.37101 0.37345 + Eigenvalues --- 0.38712 0.39822 0.41186 0.41686 0.41902 + Eigenvalues --- 0.42218 0.42381 0.42545 0.43454 0.44544 + Eigenvalues --- 0.46491 0.47068 0.47227 0.47706 0.47824 + Eigenvalues --- 0.47898 0.48042 0.48410 0.50865 0.51174 + Eigenvalues --- 0.51658 0.51851 0.55569 0.58803 0.65144 + Eigenvalues --- 0.77943 0.85952 1.44377 + Eigenvalue 1 is 3.76D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 0.41545 0.41153 0.40706 0.40521 0.40313 + D104 R14 D133 D38 D131 + 1 0.40128 -0.03428 -0.01596 -0.01567 -0.01505 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 + RFO step: Lambda=-8.02793694D-05. + DidBck=T Rises=F RFO-DIIS coefs: 0.28785 1.12841 0.21707 -0.80134 0.03083 + RFO-DIIS coefs: -0.07403 0.03473 -0.03225 0.38300 -0.17426 + Iteration 1 RMS(Cart)= 0.01552129 RMS(Int)= 0.00005807 + Iteration 2 RMS(Cart)= 0.00007753 RMS(Int)= 0.00005411 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005411 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62659 0.00017 -0.00022 0.00053 0.00030 2.62689 + R2 2.62651 0.00015 -0.00001 -0.00001 -0.00003 2.62648 + R3 2.04849 0.00006 -0.00000 0.00002 0.00002 2.04852 + R4 2.62335 -0.00021 0.00050 -0.00069 -0.00020 2.62315 + R5 2.04875 -0.00003 0.00004 -0.00006 -0.00002 2.04873 + R6 2.63532 0.00010 -0.00046 0.00054 0.00009 2.63540 + R7 2.04790 0.00006 0.00003 -0.00004 -0.00001 2.04790 + R8 2.62300 0.00029 -0.00034 0.00010 -0.00023 2.62277 + R9 2.87672 0.00025 -0.00051 0.00040 -0.00011 2.87661 + R10 2.61497 0.00042 -0.00079 0.00089 0.00011 2.61508 + R11 4.03795 -0.00011 -0.00029 -0.00024 -0.00053 4.03742 + R12 2.04443 0.00014 0.00020 0.00002 0.00021 2.04464 + R13 3.99482 -0.00032 0.00140 -0.00223 -0.00083 3.99400 + R14 8.57854 -0.00092 0.00521 -0.00455 0.00066 8.57920 + R15 2.40075 0.00022 0.00044 0.00007 0.00051 2.40127 + R16 2.32811 -0.00029 -0.00004 -0.00022 -0.00026 2.32784 + R17 2.52769 -0.00017 0.00001 0.00005 0.00006 2.52775 + R18 2.05843 -0.00024 -0.00043 0.00025 -0.00018 2.05825 + R19 2.80747 0.00012 0.00014 0.00000 0.00015 2.80762 + R20 3.36523 0.00017 -0.00115 0.00102 -0.00013 3.36509 + R21 2.63926 -0.00004 0.00007 -0.00011 -0.00004 2.63922 + R22 2.63690 0.00021 -0.00029 0.00020 -0.00009 2.63680 + R23 2.62351 -0.00003 0.00001 -0.00004 -0.00003 2.62348 + R24 2.04959 -0.00004 0.00005 -0.00007 -0.00002 2.04957 + R25 2.62702 -0.00000 0.00004 0.00001 0.00005 2.62707 + R26 2.04994 0.00007 -0.00010 -0.00004 -0.00014 2.04980 + R27 2.63224 -0.00001 0.00008 -0.00008 0.00000 2.63224 + R28 2.04931 -0.00000 0.00000 -0.00001 -0.00001 2.04930 + R29 2.62740 -0.00002 -0.00006 0.00002 -0.00005 2.62735 + R30 2.04946 -0.00001 0.00002 -0.00004 -0.00002 2.04944 + R31 2.04944 0.00001 -0.00001 0.00002 0.00001 2.04945 + R32 2.62814 0.00001 -0.00012 0.00011 -0.00001 2.62812 + R33 2.62863 -0.00004 0.00015 -0.00009 0.00007 2.62870 + R34 2.04901 0.00002 0.00003 -0.00003 0.00000 2.04901 + R35 2.63525 -0.00024 0.00008 -0.00023 -0.00015 2.63510 + R36 3.37764 -0.00015 0.00021 -0.00052 -0.00031 3.37733 + R37 2.62128 0.00002 -0.00018 0.00003 -0.00015 2.62113 + R38 2.04885 -0.00015 -0.00011 -0.00004 -0.00015 2.04871 + R39 2.64203 0.00001 0.00012 -0.00008 0.00004 2.64207 + R40 2.05158 0.00002 -0.00002 0.00001 -0.00000 2.05158 + R41 2.63489 0.00004 -0.00020 0.00018 -0.00002 2.63487 + R42 2.84168 0.00000 0.00005 -0.00002 0.00003 2.84172 + R43 2.05115 0.00000 0.00003 -0.00003 0.00000 2.05115 + R44 2.06979 -0.00012 0.00010 -0.00029 -0.00020 2.06959 + R45 2.06337 0.00006 -0.00007 0.00013 0.00005 2.06343 + R46 2.06507 0.00006 -0.00004 0.00017 0.00013 2.06520 + R47 3.34122 0.00011 -0.00041 0.00038 -0.00003 3.34120 + R48 2.65809 -0.00020 -0.00018 0.00003 -0.00015 2.65794 + R49 2.65926 0.00029 0.00026 0.00022 0.00048 2.65974 + R50 2.62963 0.00027 -0.00018 0.00045 0.00027 2.62990 + R51 2.05198 -0.00002 0.00017 -0.00007 0.00010 2.05208 + R52 2.62750 -0.00021 0.00004 -0.00021 -0.00018 2.62733 + R53 2.05174 0.00000 -0.00004 0.00002 -0.00003 2.05172 + R54 2.63560 -0.00008 -0.00008 -0.00008 -0.00016 2.63544 + R55 2.05455 0.00002 -0.00007 0.00009 0.00002 2.05456 + R56 2.63922 0.00016 0.00051 -0.00013 0.00039 2.63961 + R57 2.05515 0.00004 0.00002 0.00000 0.00003 2.05518 + R58 2.84617 0.00005 0.00031 -0.00017 0.00015 2.84632 + R59 2.07041 0.00009 0.00016 -0.00003 0.00013 2.07054 + R60 2.06768 -0.00006 -0.00036 0.00001 -0.00035 2.06733 + R61 2.06518 -0.00006 -0.00010 0.00018 0.00008 2.06525 + A1 2.09961 -0.00003 0.00018 -0.00021 -0.00003 2.09958 + A2 2.10343 0.00005 0.00002 -0.00010 -0.00008 2.10335 + A3 2.08005 -0.00001 -0.00022 0.00034 0.00012 2.08017 + A4 2.09344 0.00007 0.00015 0.00013 0.00028 2.09372 + A5 2.09551 -0.00001 -0.00009 -0.00004 -0.00013 2.09538 + A6 2.09424 -0.00006 -0.00007 -0.00008 -0.00015 2.09409 + A7 2.11136 0.00017 -0.00077 0.00059 -0.00017 2.11119 + A8 2.11166 -0.00004 0.00009 -0.00027 -0.00019 2.11147 + A9 2.06015 -0.00013 0.00067 -0.00031 0.00036 2.06050 + A10 2.05007 -0.00013 0.00047 -0.00070 -0.00022 2.04985 + A11 2.10990 -0.00079 0.00241 -0.00212 0.00027 2.11017 + A12 2.12318 0.00092 -0.00287 0.00283 -0.00006 2.12311 + A13 2.14530 -0.00001 0.00027 0.00034 0.00062 2.14592 + A14 2.03906 0.00009 -0.00202 0.00154 -0.00053 2.03853 + A15 2.09879 -0.00007 0.00180 -0.00186 -0.00010 2.09869 + A16 2.06647 -0.00007 -0.00039 -0.00009 -0.00048 2.06598 + A17 2.09392 0.00013 -0.00049 0.00136 0.00083 2.09476 + A18 2.12272 -0.00007 0.00099 -0.00129 -0.00033 2.12239 + A19 1.63749 -0.00002 -0.00862 0.01017 0.00199 1.63948 + A20 1.71430 -0.00159 -0.00128 0.00801 0.00614 1.72045 + A21 0.91890 -0.00019 0.00770 -0.00374 0.00372 0.92262 + A22 1.99348 0.00079 -0.00101 0.00104 0.00003 1.99351 + A23 2.07508 -0.00049 0.00075 -0.00079 -0.00005 2.07504 + A24 2.21461 -0.00029 0.00026 -0.00025 0.00002 2.21463 + A25 2.19443 -0.00022 0.00044 0.00028 0.00072 2.19515 + A26 1.95885 0.00006 0.00009 -0.00022 -0.00013 1.95872 + A27 2.12956 0.00015 -0.00057 -0.00005 -0.00062 2.12894 + A28 2.07789 0.00009 0.00046 0.00009 0.00056 2.07844 + A29 2.13819 -0.00075 0.00038 -0.00064 -0.00026 2.13793 + A30 2.06707 0.00066 -0.00084 0.00054 -0.00030 2.06677 + A31 2.12056 -0.00016 0.00014 -0.00089 -0.00075 2.11982 + A32 2.07642 0.00021 -0.00032 0.00099 0.00067 2.07709 + A33 2.08620 -0.00005 0.00017 -0.00009 0.00007 2.08627 + A34 2.09541 0.00004 -0.00020 0.00020 -0.00000 2.09540 + A35 2.09321 -0.00004 0.00021 -0.00026 -0.00005 2.09316 + A36 2.09452 0.00000 -0.00000 0.00006 0.00006 2.09458 + A37 2.09895 -0.00002 0.00004 -0.00010 -0.00006 2.09888 + A38 2.08546 0.00009 -0.00021 0.00013 -0.00008 2.08539 + A39 2.09872 -0.00007 0.00016 -0.00001 0.00014 2.09886 + A40 2.09860 0.00001 0.00006 -0.00010 -0.00004 2.09856 + A41 2.08855 -0.00001 0.00002 0.00002 0.00004 2.08859 + A42 2.09603 0.00000 -0.00008 0.00008 -0.00000 2.09603 + A43 2.09514 0.00001 -0.00008 0.00008 0.00000 2.09515 + A44 2.08910 -0.00000 0.00005 -0.00007 -0.00002 2.08908 + A45 2.09893 -0.00000 0.00003 -0.00001 0.00002 2.09895 + A46 2.09197 0.00002 0.00001 0.00002 0.00003 2.09199 + A47 2.09461 0.00001 -0.00009 0.00013 0.00004 2.09466 + A48 2.09660 -0.00002 0.00008 -0.00015 -0.00007 2.09653 + A49 2.09140 -0.00000 0.00003 -0.00012 -0.00008 2.09132 + A50 2.09814 -0.00001 0.00004 0.00002 0.00005 2.09819 + A51 2.09361 0.00002 -0.00007 0.00009 0.00003 2.09364 + A52 2.09128 0.00008 -0.00015 0.00029 0.00014 2.09142 + A53 2.08503 -0.00029 -0.00073 0.00047 -0.00026 2.08476 + A54 2.10656 0.00021 0.00091 -0.00078 0.00013 2.10669 + A55 2.09066 -0.00002 0.00014 -0.00017 -0.00003 2.09063 + A56 2.09971 -0.00009 0.00024 -0.00046 -0.00022 2.09949 + A57 2.09282 0.00011 -0.00038 0.00063 0.00025 2.09307 + A58 2.11493 0.00001 0.00001 -0.00002 -0.00001 2.11492 + A59 2.08195 -0.00000 -0.00000 0.00004 0.00004 2.08199 + A60 2.08627 -0.00000 -0.00000 -0.00002 -0.00003 2.08624 + A61 2.06360 -0.00001 -0.00011 0.00017 0.00006 2.06367 + A62 2.10483 -0.00001 -0.00014 -0.00022 -0.00035 2.10448 + A63 2.11458 0.00002 0.00024 0.00008 0.00032 2.11490 + A64 2.11415 -0.00005 0.00008 -0.00015 -0.00007 2.11408 + A65 2.08153 0.00001 -0.00016 0.00015 -0.00000 2.08153 + A66 2.08743 0.00004 0.00007 0.00000 0.00007 2.08750 + A67 1.77460 0.00094 0.00046 -0.00025 0.00022 1.77482 + A68 1.92622 0.00007 0.00017 0.00057 0.00075 1.92697 + A69 1.94367 -0.00004 0.00025 -0.00035 -0.00011 1.94356 + A70 1.94094 -0.00004 -0.00048 -0.00008 -0.00056 1.94038 + A71 1.88095 0.00002 0.00012 0.00037 0.00050 1.88145 + A72 1.87382 0.00003 0.00002 -0.00000 0.00002 1.87384 + A73 1.89580 -0.00004 -0.00008 -0.00050 -0.00059 1.89522 + A74 1.24747 -0.00557 -0.00208 -0.00510 -0.00717 1.24029 + A75 2.12665 0.00021 0.00041 0.00017 0.00057 2.12722 + A76 2.13056 -0.00012 -0.00040 0.00009 -0.00032 2.13025 + A77 2.02587 -0.00008 -0.00003 -0.00024 -0.00027 2.02560 + A78 2.12714 -0.00003 0.00004 0.00026 0.00030 2.12744 + A79 2.07650 0.00002 -0.00019 0.00025 0.00006 2.07656 + A80 2.07951 0.00000 0.00015 -0.00050 -0.00035 2.07915 + A81 2.12559 0.00009 -0.00006 0.00005 -0.00000 2.12558 + A82 2.07587 0.00004 0.00018 -0.00044 -0.00027 2.07560 + A83 2.08168 -0.00013 -0.00011 0.00039 0.00027 2.08195 + A84 2.12114 0.00010 0.00030 -0.00036 -0.00005 2.12108 + A85 2.07810 -0.00003 -0.00019 0.00006 -0.00013 2.07797 + A86 2.08390 -0.00006 -0.00013 0.00032 0.00019 2.08409 + A87 2.12256 0.00002 0.00006 0.00010 0.00017 2.12272 + A88 2.07755 0.00001 -0.00012 0.00020 0.00008 2.07763 + A89 2.08308 -0.00003 0.00006 -0.00031 -0.00025 2.08283 + A90 2.04372 -0.00010 -0.00033 0.00018 -0.00015 2.04357 + A91 2.12368 0.00036 -0.00001 0.00094 0.00090 2.12458 + A92 2.11574 -0.00025 0.00037 -0.00111 -0.00076 2.11498 + A93 1.94209 0.00000 0.00004 -0.00012 -0.00008 1.94201 + A94 1.94267 0.00016 -0.00008 0.00049 0.00041 1.94308 + A95 1.94152 -0.00018 0.00021 -0.00013 0.00008 1.94160 + A96 1.87094 -0.00007 -0.00021 -0.00032 -0.00052 1.87041 + A97 1.87886 0.00010 -0.00032 -0.00007 -0.00039 1.87847 + A98 1.88464 -0.00001 0.00034 0.00013 0.00047 1.88511 + D1 -0.00835 0.00016 -0.00323 0.00177 -0.00146 -0.00982 + D2 3.12972 0.00007 -0.00298 0.00257 -0.00041 3.12931 + D3 -3.13518 0.00012 -0.00177 -0.00026 -0.00204 -3.13721 + D4 0.00290 0.00003 -0.00153 0.00054 -0.00098 0.00192 + D5 0.01349 -0.00012 0.00223 -0.00293 -0.00070 0.01279 + D6 -3.11498 0.00015 -0.00065 -0.00150 -0.00214 -3.11712 + D7 3.14051 -0.00009 0.00080 -0.00093 -0.00014 3.14037 + D8 0.01204 0.00019 -0.00209 0.00050 -0.00158 0.01046 + D9 -0.00531 -0.00004 0.00083 0.00077 0.00160 -0.00371 + D10 -3.14121 -0.00012 0.00219 -0.00036 0.00184 -3.13937 + D11 3.13980 0.00005 0.00058 -0.00004 0.00054 3.14035 + D12 0.00390 -0.00003 0.00195 -0.00117 0.00078 0.00468 + D13 0.01307 -0.00011 0.00244 -0.00202 0.00043 0.01350 + D14 -3.11877 -0.00023 0.00394 -0.00290 0.00106 -3.11770 + D15 -3.13404 -0.00003 0.00112 -0.00092 0.00020 -3.13385 + D16 0.01730 -0.00015 0.00262 -0.00180 0.00083 0.01813 + D17 -0.00776 0.00015 -0.00352 0.00080 -0.00272 -0.01047 + D18 -3.14144 -0.00030 0.00075 -0.00091 -0.00016 3.14158 + D19 3.12400 0.00026 -0.00504 0.00167 -0.00335 3.12065 + D20 -0.00968 -0.00019 -0.00077 -0.00005 -0.00080 -0.01048 + D21 3.08850 0.00019 -0.00134 0.00284 0.00150 3.09000 + D22 -0.04916 0.00017 -0.00046 0.00197 0.00151 -0.04765 + D23 -0.04293 0.00007 0.00023 0.00194 0.00217 -0.04076 + D24 3.10260 0.00005 0.00111 0.00106 0.00217 3.10477 + D25 -0.00538 -0.00004 0.00121 0.00165 0.00286 -0.00252 + D26 3.12286 -0.00031 0.00410 0.00022 0.00433 3.12719 + D27 3.12804 0.00044 -0.00321 0.00344 0.00022 3.12827 + D28 -0.02690 0.00016 -0.00033 0.00201 0.00169 -0.02521 + D29 -3.05893 -0.00010 0.00427 -0.00019 0.00394 -3.05499 + D30 -2.13754 -0.00025 0.01052 -0.00285 0.00781 -2.12974 + D31 0.09034 -0.00054 0.00842 -0.00187 0.00642 0.09676 + D32 1.01173 -0.00070 0.01467 -0.00453 0.01028 1.02202 + D33 -1.45376 -0.00155 -0.00341 -0.00088 -0.00409 -1.45785 + D34 1.71588 -0.00114 -0.00193 -0.00118 -0.00294 1.71295 + D35 3.12894 0.00043 -0.00667 -0.00334 -0.01018 3.11876 + D36 0.01539 0.00084 -0.00519 -0.00363 -0.00903 0.00637 + D37 0.10747 -0.00057 -0.00278 0.00001 -0.00260 0.10487 + D38 1.65269 0.00059 -0.01015 0.00616 -0.00415 1.64854 + D39 3.06950 0.00030 0.00358 -0.00103 0.00256 3.07206 + D40 -0.08195 0.00001 0.00405 -0.00206 0.00201 -0.07994 + D41 -0.10271 -0.00014 0.00203 -0.00070 0.00131 -0.10140 + D42 3.02903 -0.00044 0.00251 -0.00174 0.00076 3.02979 + D43 2.26242 -0.00001 -0.00632 0.00203 -0.00430 2.25812 + D44 -0.88124 -0.00000 -0.00806 0.00268 -0.00538 -0.88662 + D45 -0.86972 0.00028 -0.00681 0.00303 -0.00377 -0.87349 + D46 2.26981 0.00029 -0.00854 0.00368 -0.00485 2.26495 + D47 2.54883 0.00091 0.00384 0.00053 0.00437 2.55320 + D48 -0.60256 0.00062 0.00433 -0.00050 0.00383 -0.59874 + D49 -3.12686 -0.00003 -0.00162 0.00050 -0.00113 -3.12799 + D50 0.00451 0.00001 -0.00125 0.00039 -0.00086 0.00365 + D51 0.01681 -0.00004 0.00011 -0.00015 -0.00004 0.01677 + D52 -3.13501 0.00000 0.00049 -0.00026 0.00023 -3.13477 + D53 3.13265 0.00001 0.00203 -0.00101 0.00102 3.13367 + D54 -0.02037 0.00008 0.00060 0.00074 0.00134 -0.01902 + D55 -0.01097 0.00002 0.00033 -0.00038 -0.00005 -0.01102 + D56 3.11920 0.00009 -0.00110 0.00138 0.00028 3.11948 + D57 -0.01299 0.00003 -0.00032 0.00032 0.00000 -0.01299 + D58 3.12919 0.00004 -0.00039 0.00058 0.00019 3.12938 + D59 3.13883 -0.00002 -0.00070 0.00043 -0.00027 3.13856 + D60 -0.00217 -0.00001 -0.00077 0.00069 -0.00008 -0.00225 + D61 0.00126 0.00001 -0.00057 0.00075 0.00018 0.00144 + D62 3.13768 0.00002 -0.00049 0.00081 0.00032 3.13801 + D63 -3.12882 -0.00005 0.00087 -0.00102 -0.00015 -3.12897 + D64 0.00760 -0.00005 0.00095 -0.00096 -0.00001 0.00760 + D65 0.00320 0.00001 0.00008 0.00004 0.00013 0.00333 + D66 -3.13497 -0.00001 0.00022 -0.00018 0.00004 -3.13493 + D67 -3.13899 -0.00000 0.00016 -0.00022 -0.00006 -3.13905 + D68 0.00603 -0.00002 0.00029 -0.00044 -0.00015 0.00588 + D69 0.00268 -0.00003 0.00036 -0.00058 -0.00022 0.00246 + D70 3.14084 -0.00001 0.00023 -0.00035 -0.00013 3.14071 + D71 -3.13372 -0.00003 0.00028 -0.00064 -0.00036 -3.13408 + D72 0.00444 -0.00002 0.00014 -0.00042 -0.00027 0.00417 + D73 0.00581 -0.00002 -0.00107 0.00121 0.00014 0.00595 + D74 3.12040 -0.00004 -0.00037 0.00067 0.00030 3.12070 + D75 3.13868 -0.00000 -0.00107 0.00089 -0.00018 3.13850 + D76 -0.02991 -0.00002 -0.00038 0.00035 -0.00003 -0.02994 + D77 0.01611 -0.00001 0.00079 -0.00105 -0.00026 0.01585 + D78 -3.13874 0.00002 0.00005 -0.00058 -0.00052 -3.13926 + D79 -3.11678 -0.00003 0.00079 -0.00074 0.00006 -3.11672 + D80 0.01155 0.00000 0.00006 -0.00026 -0.00020 0.01135 + D81 -0.02329 0.00002 0.00051 -0.00068 -0.00017 -0.02346 + D82 3.12070 0.00003 0.00225 -0.00188 0.00037 3.12107 + D83 -3.13754 0.00005 -0.00017 -0.00015 -0.00032 -3.13787 + D84 0.00645 0.00005 0.00157 -0.00135 0.00022 0.00667 + D85 2.05854 0.00017 0.00877 -0.00362 0.00515 2.06369 + D86 -1.11029 0.00015 0.00946 -0.00415 0.00531 -1.10498 + D87 0.01939 0.00001 0.00034 -0.00002 0.00032 0.01971 + D88 -3.13192 -0.00002 0.00094 -0.00033 0.00061 -3.13131 + D89 -3.12460 0.00000 -0.00139 0.00117 -0.00022 -3.12482 + D90 0.00728 -0.00003 -0.00079 0.00086 0.00007 0.00735 + D91 0.00211 -0.00004 -0.00061 0.00019 -0.00043 0.00168 + D92 -3.11960 -0.00009 -0.00124 -0.00129 -0.00253 -3.12213 + D93 -3.12975 -0.00001 -0.00122 0.00050 -0.00072 -3.13047 + D94 0.03173 -0.00006 -0.00184 -0.00098 -0.00282 0.02891 + D95 -0.01994 0.00004 0.00005 0.00035 0.00040 -0.01954 + D96 3.13496 0.00001 0.00079 -0.00013 0.00066 3.13562 + D97 3.10166 0.00009 0.00067 0.00183 0.00251 3.10417 + D98 -0.02663 0.00006 0.00141 0.00136 0.00277 -0.02386 + D99 1.36757 0.00003 -0.00408 0.00003 -0.00405 1.36352 + D100 -2.82726 0.00008 -0.00364 0.00065 -0.00300 -2.83025 + D101 -0.71011 -0.00003 -0.00391 -0.00030 -0.00420 -0.71431 + D102 -1.75356 -0.00003 -0.00472 -0.00149 -0.00621 -1.75977 + D103 0.33481 0.00002 -0.00429 -0.00087 -0.00516 0.32965 + D104 2.45195 -0.00008 -0.00455 -0.00182 -0.00637 2.44559 + D105 1.07761 -0.00018 0.00366 0.00272 0.00638 1.08399 + D106 -2.08009 0.00056 0.00093 0.00443 0.00536 -2.07473 + D107 3.09902 0.00069 -0.00293 0.00203 -0.00090 3.09812 + D108 -0.03298 0.00052 -0.00303 0.00128 -0.00175 -0.03473 + D109 -0.02737 -0.00000 -0.00035 0.00041 0.00006 -0.02731 + D110 3.12382 -0.00017 -0.00046 -0.00033 -0.00079 3.12303 + D111 -3.10576 -0.00060 0.00279 -0.00068 0.00211 -3.10365 + D112 0.02575 -0.00048 0.00303 -0.00103 0.00200 0.02775 + D113 0.02059 0.00010 0.00021 0.00094 0.00115 0.02174 + D114 -3.13108 0.00022 0.00044 0.00060 0.00104 -3.13004 + D115 0.01300 -0.00010 0.00019 -0.00159 -0.00139 0.01161 + D116 -3.13941 -0.00004 -0.00100 0.00071 -0.00029 -3.13970 + D117 -3.13820 0.00007 0.00029 -0.00084 -0.00054 -3.13874 + D118 -0.00743 0.00013 -0.00090 0.00146 0.00056 -0.00687 + D119 0.00082 -0.00008 0.00009 -0.00119 -0.00110 -0.00028 + D120 -3.14150 -0.00004 -0.00003 -0.00058 -0.00062 3.14107 + D121 -3.13067 -0.00020 -0.00015 -0.00083 -0.00098 -3.13165 + D122 0.01020 -0.00016 -0.00027 -0.00023 -0.00050 0.00970 + D123 0.00927 0.00011 0.00011 0.00134 0.00145 0.01072 + D124 3.14093 0.00022 -0.00218 0.00309 0.00090 -3.14135 + D125 -3.12147 0.00005 0.00131 -0.00097 0.00035 -3.12112 + D126 0.01020 0.00015 -0.00099 0.00079 -0.00020 0.00999 + D127 -0.01603 -0.00002 -0.00025 0.00002 -0.00023 -0.01627 + D128 3.13544 -0.00013 0.00204 -0.00174 0.00030 3.13574 + D129 3.12628 -0.00007 -0.00013 -0.00059 -0.00071 3.12557 + D130 -0.00543 -0.00018 0.00217 -0.00234 -0.00018 -0.00561 + D131 1.91194 -0.00010 -0.00795 -0.00185 -0.00980 1.90214 + D132 -2.28559 -0.00008 -0.00824 -0.00200 -0.01024 -2.29583 + D133 -0.18296 -0.00011 -0.00771 -0.00159 -0.00931 -0.19227 + D134 -1.23999 0.00001 -0.01035 -0.00002 -0.01037 -1.25035 + D135 0.84566 0.00003 -0.01064 -0.00017 -0.01081 0.83486 + D136 2.94829 -0.00000 -0.01011 0.00024 -0.00987 2.93842 + Item Value Threshold Converged? + Maximum Force 0.005566 0.000450 NO + RMS Force 0.000419 0.000300 NO + Maximum Displacement 0.050109 0.001800 NO + RMS Displacement 0.015496 0.001200 NO + Predicted change in Energy=-1.206602D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.125805 -1.051699 2.544183 + 2 6 0 2.193417 -1.856411 2.924972 + 3 6 0 3.054298 -2.366943 1.963155 + 4 6 0 2.864114 -2.088898 0.609855 + 5 6 0 1.794994 -1.272305 0.268612 + 6 6 0 0.921861 -0.745233 1.203947 + 7 1 0 0.450393 -0.644947 3.288152 + 8 1 0 2.355493 -2.083650 3.972568 + 9 1 0 3.890524 -2.997605 2.241356 + 10 1 0 0.102882 -0.100017 0.914735 + 11 53 0 1.522951 -0.859879 -1.809988 + 12 6 0 3.790690 -2.674595 -0.446375 + 13 8 0 3.466752 -2.387440 -1.641062 + 14 8 0 4.747335 -3.360999 -0.084275 + 15 6 0 -0.066021 0.494686 -1.482353 + 16 6 0 -1.350927 0.165615 -1.309207 + 17 6 0 -2.334999 1.234917 -1.000037 + 18 6 0 -3.522222 1.364335 -1.724115 + 19 6 0 -2.063365 2.124289 0.040250 + 20 6 0 -4.413891 2.384327 -1.421002 + 21 1 0 -3.742774 0.672632 -2.529862 + 22 6 0 -2.961635 3.140374 0.345686 + 23 1 0 -1.150829 2.010340 0.615471 + 24 6 0 -4.137118 3.273132 -0.384828 + 25 1 0 -5.328503 2.485855 -1.994761 + 26 1 0 -2.742948 3.824505 1.158287 + 27 1 0 -4.839173 4.064838 -0.147120 + 28 6 0 -4.551616 -1.792484 -0.641178 + 29 6 0 -3.246055 -1.539509 -0.234135 + 30 6 0 -2.966644 -1.343805 1.117928 + 31 6 0 -3.997036 -1.374885 2.045943 + 32 6 0 -5.316171 -1.623042 1.654726 + 33 6 0 -5.573009 -1.841907 0.301863 + 34 1 0 -4.776435 -1.942758 -1.691205 + 35 1 0 -1.948833 -1.164987 1.445683 + 36 1 0 -3.771734 -1.211955 3.095382 + 37 1 0 -6.588284 -2.042170 -0.025632 + 38 16 0 -1.936643 -1.510117 -1.450144 + 39 1 0 0.267133 1.531572 -1.495760 + 40 6 0 -6.426572 -1.629006 2.668778 + 41 1 0 -6.710160 -0.604084 2.930569 + 42 1 0 -7.315018 -2.132867 2.282675 + 43 1 0 -6.116555 -2.127209 3.590743 + 44 16 0 1.773844 3.669904 -1.639774 + 45 6 0 2.143303 3.014258 -0.039850 + 46 6 0 3.248954 2.173438 0.181202 + 47 6 0 1.361875 3.318176 1.090632 + 48 6 0 3.569461 1.698330 1.449401 + 49 1 0 3.874326 1.894177 -0.661491 + 50 6 0 1.683069 2.835396 2.354258 + 51 1 0 0.490545 3.954771 0.970954 + 52 6 0 2.799253 2.022707 2.565872 + 53 1 0 4.435828 1.052238 1.567894 + 54 1 0 1.048126 3.098640 3.197063 + 55 6 0 3.142148 1.511298 3.940476 + 56 1 0 3.519717 2.315957 4.581165 + 57 1 0 2.264695 1.087451 4.437695 + 58 1 0 3.911481 0.736454 3.894226 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1232715 0.0725454 0.0658400 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5048.5440768673 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5048.4878761466 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5048.4787882338 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.27D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.81D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999992 -0.004028 0.000073 0.000521 Ang= -0.47 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72619200. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 816. + Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 3977 1025. + Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 816. + Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3176 1916. + Error on total polarization charges = 0.06389 + SCF Done: E(RwB97XD) = -8986.06352830 A.U. after 15 cycles + NFock= 15 Conv=0.24D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.70 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000429150 0.000237415 0.000109738 + 2 6 0.000014140 -0.000242360 -0.000075976 + 3 6 0.000175601 0.000176592 0.000145808 + 4 6 -0.000191082 -0.000024351 -0.000231277 + 5 6 -0.000600641 -0.000075515 -0.000200159 + 6 6 -0.000124869 0.000244023 0.000223816 + 7 1 0.000009681 0.000074036 0.000012720 + 8 1 -0.000041407 -0.000033890 -0.000029749 + 9 1 0.000028282 -0.000066871 -0.000055422 + 10 1 0.000305299 0.000212527 -0.000070736 + 11 53 0.000122734 0.000706135 0.000154915 + 12 6 0.000280229 0.000045153 0.000100340 + 13 8 0.000290720 -0.000444907 -0.000062894 + 14 8 -0.000200538 0.000104294 0.000003246 + 15 6 0.000041689 -0.000009120 0.000440259 + 16 6 -0.000073162 0.000143453 -0.000041188 + 17 6 0.000094144 0.000001381 0.000028659 + 18 6 0.000029333 0.000047127 -0.000033361 + 19 6 -0.000034728 0.000063475 0.000042460 + 20 6 0.000000908 -0.000002198 -0.000001555 + 21 1 0.000001463 -0.000004475 0.000048427 + 22 6 0.000022075 0.000010820 0.000009681 + 23 1 0.000209169 0.000064707 -0.000015709 + 24 6 -0.000009224 -0.000021889 -0.000001191 + 25 1 -0.000012631 -0.000007146 0.000021484 + 26 1 0.000010010 -0.000001088 -0.000002491 + 27 1 0.000007456 0.000009223 0.000018179 + 28 6 0.000007181 -0.000032215 -0.000045963 + 29 6 -0.000127203 -0.000031469 -0.000070879 + 30 6 0.000021671 0.000003183 -0.000031792 + 31 6 -0.000047129 0.000054195 -0.000035570 + 32 6 0.000009143 0.000028747 0.000038114 + 33 6 0.000006266 0.000002847 -0.000037662 + 34 1 -0.000001961 0.000004689 -0.000016780 + 35 1 -0.000019714 0.000083279 -0.000092412 + 36 1 0.000000668 -0.000018686 0.000025155 + 37 1 0.000001602 0.000000347 -0.000006444 + 38 16 0.000147256 -0.000239888 -0.000001797 + 39 1 -0.000217532 -0.000229966 -0.000210716 + 40 6 0.000073374 0.000128479 0.000039783 + 41 1 -0.000023365 -0.000063796 -0.000012165 + 42 1 -0.000030461 -0.000030854 -0.000003948 + 43 1 -0.000027877 -0.000059541 0.000014418 + 44 16 -0.000719046 0.000133384 0.000167050 + 45 6 0.001137132 -0.000667033 -0.000308157 + 46 6 -0.000052718 0.000128133 -0.000272092 + 47 6 -0.000146083 -0.000164790 0.000131744 + 48 6 -0.000355434 0.000033185 0.000164731 + 49 1 0.000073969 0.000078398 0.000035015 + 50 6 -0.000274725 0.000088022 -0.000171153 + 51 1 -0.000050804 -0.000001591 0.000113326 + 52 6 -0.000347540 -0.000725841 -0.000044907 + 53 1 -0.000059719 -0.000047497 0.000016195 + 54 1 -0.000028403 -0.000007966 0.000023785 + 55 6 0.000343956 0.000290405 0.000111440 + 56 1 0.000068029 0.000066487 0.000001100 + 57 1 -0.000003194 -0.000046663 0.000042341 + 58 1 -0.000141138 0.000037463 -0.000099786 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001137132 RMS 0.000193675 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004675554 RMS 0.000382130 + Search for a local minimum. + Step number 59 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 51 52 53 54 55 + 56 57 58 59 + DE= -1.79D-05 DEPred=-1.21D-05 R= 1.48D+00 + TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 1.1041D+00 1.2513D-01 + Trust test= 1.48D+00 RLast= 4.17D-02 DXMaxT set to 6.57D-01 + ITU= 1 1 1 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 + ITU= 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 + ITU= 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00004 0.00072 0.00250 0.00435 0.00566 + Eigenvalues --- 0.00721 0.00924 0.01208 0.01482 0.01516 + Eigenvalues --- 0.01638 0.01703 0.01735 0.01771 0.01778 + Eigenvalues --- 0.01786 0.01825 0.01833 0.01864 0.01928 + Eigenvalues --- 0.01971 0.02068 0.02098 0.02140 0.02182 + Eigenvalues --- 0.02232 0.02309 0.02339 0.02390 0.02397 + Eigenvalues --- 0.02438 0.02522 0.02565 0.02587 0.02638 + Eigenvalues --- 0.02655 0.02707 0.02741 0.02792 0.02869 + Eigenvalues --- 0.02884 0.02909 0.02922 0.02934 0.03209 + Eigenvalues --- 0.03528 0.03865 0.05195 0.05445 0.05611 + Eigenvalues --- 0.05664 0.05775 0.05987 0.06389 0.08657 + Eigenvalues --- 0.10190 0.10392 0.10742 0.11105 0.11237 + Eigenvalues --- 0.11322 0.11360 0.11387 0.11545 0.11738 + Eigenvalues --- 0.11799 0.11839 0.12026 0.12078 0.12152 + Eigenvalues --- 0.12196 0.12208 0.12310 0.12570 0.12590 + Eigenvalues --- 0.12707 0.13060 0.14057 0.14264 0.14373 + Eigenvalues --- 0.14524 0.14724 0.15043 0.15465 0.16961 + Eigenvalues --- 0.17169 0.17471 0.18017 0.18259 0.18705 + Eigenvalues --- 0.18760 0.19176 0.19301 0.19363 0.19391 + Eigenvalues --- 0.19523 0.19547 0.19706 0.19838 0.20538 + Eigenvalues --- 0.20898 0.21481 0.22250 0.23469 0.24315 + Eigenvalues --- 0.25272 0.25937 0.27083 0.28240 0.28842 + Eigenvalues --- 0.29195 0.31135 0.31641 0.32397 0.33323 + Eigenvalues --- 0.33590 0.33682 0.34066 0.34171 0.34549 + Eigenvalues --- 0.34639 0.34734 0.35500 0.35706 0.35752 + Eigenvalues --- 0.35820 0.35973 0.36012 0.36020 0.36037 + Eigenvalues --- 0.36087 0.36133 0.36161 0.36243 0.36279 + Eigenvalues --- 0.36319 0.36489 0.36636 0.37110 0.37300 + Eigenvalues --- 0.38681 0.39790 0.41069 0.41707 0.41812 + Eigenvalues --- 0.42160 0.42349 0.42484 0.43232 0.44562 + Eigenvalues --- 0.46389 0.47043 0.47217 0.47761 0.47836 + Eigenvalues --- 0.47879 0.48040 0.48411 0.50849 0.51080 + Eigenvalues --- 0.51655 0.51834 0.54169 0.58890 0.64950 + Eigenvalues --- 0.78233 0.92440 1.41070 + Eigenvalue 1 is 3.82D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 0.41534 0.41184 0.40671 0.40515 0.40321 + D104 R14 D133 D131 D38 + 1 0.40165 -0.03441 -0.01425 -0.01313 -0.01312 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 + RFO step: Lambda=-8.58792685D-05. + DidBck=T Rises=F RFO-DIIS coefs: -0.16460 0.30105 1.34445 0.60092 -1.58160 + RFO-DIIS coefs: 0.07740 0.05514 0.46833 -0.26434 0.16324 + Iteration 1 RMS(Cart)= 0.01205098 RMS(Int)= 0.00006886 + Iteration 2 RMS(Cart)= 0.00004631 RMS(Int)= 0.00006012 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006012 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62689 0.00001 -0.00049 0.00058 0.00008 2.62698 + R2 2.62648 0.00009 -0.00006 0.00010 0.00004 2.62652 + R3 2.04852 0.00006 -0.00004 0.00006 0.00002 2.04854 + R4 2.62315 -0.00018 0.00079 -0.00087 -0.00010 2.62305 + R5 2.04873 -0.00003 0.00006 -0.00008 -0.00002 2.04871 + R6 2.63540 0.00010 -0.00066 0.00067 0.00001 2.63542 + R7 2.04790 0.00005 0.00003 -0.00006 -0.00002 2.04787 + R8 2.62277 0.00053 -0.00018 0.00010 -0.00006 2.62270 + R9 2.87661 0.00027 -0.00072 0.00046 -0.00025 2.87636 + R10 2.61508 0.00042 -0.00127 0.00113 -0.00012 2.61496 + R11 4.03742 -0.00006 0.00025 0.00011 0.00036 4.03778 + R12 2.04464 0.00005 0.00002 0.00005 0.00007 2.04471 + R13 3.99400 -0.00019 0.00244 -0.00308 -0.00064 3.99336 + R14 8.57920 -0.00092 0.00372 -0.00830 -0.00458 8.57462 + R15 2.40127 -0.00013 0.00042 0.00004 0.00046 2.40173 + R16 2.32784 -0.00018 0.00001 -0.00028 -0.00027 2.32757 + R17 2.52775 -0.00026 -0.00006 0.00004 -0.00003 2.52772 + R18 2.05825 -0.00028 -0.00047 0.00049 0.00002 2.05827 + R19 2.80762 0.00004 -0.00008 0.00021 0.00013 2.80775 + R20 3.36509 0.00016 -0.00153 0.00154 0.00001 3.36511 + R21 2.63922 -0.00002 0.00007 -0.00012 -0.00006 2.63917 + R22 2.63680 0.00018 -0.00035 0.00025 -0.00010 2.63671 + R23 2.62348 -0.00001 0.00002 -0.00006 -0.00004 2.62344 + R24 2.04957 -0.00003 0.00012 -0.00011 0.00001 2.04957 + R25 2.62707 -0.00001 0.00003 0.00001 0.00005 2.62711 + R26 2.04980 0.00013 -0.00008 0.00002 -0.00005 2.04974 + R27 2.63224 0.00000 0.00012 -0.00012 0.00001 2.63225 + R28 2.04930 -0.00000 0.00001 -0.00001 0.00000 2.04931 + R29 2.62735 0.00000 -0.00007 0.00003 -0.00004 2.62731 + R30 2.04944 -0.00000 0.00003 -0.00005 -0.00001 2.04943 + R31 2.04945 0.00001 -0.00002 0.00002 0.00000 2.04945 + R32 2.62812 -0.00002 -0.00003 0.00018 0.00015 2.62828 + R33 2.62870 -0.00005 0.00005 -0.00008 -0.00003 2.62867 + R34 2.04901 0.00002 0.00000 -0.00004 -0.00003 2.04898 + R35 2.63510 -0.00012 0.00013 -0.00033 -0.00020 2.63489 + R36 3.37733 -0.00011 0.00057 -0.00047 0.00011 3.37744 + R37 2.62113 0.00007 -0.00005 0.00006 0.00001 2.62114 + R38 2.04871 -0.00006 -0.00011 -0.00014 -0.00025 2.04846 + R39 2.64207 0.00002 0.00001 -0.00015 -0.00014 2.64193 + R40 2.05158 0.00002 -0.00004 0.00002 -0.00002 2.05156 + R41 2.63487 0.00002 -0.00015 0.00023 0.00007 2.63494 + R42 2.84172 0.00001 0.00004 -0.00005 -0.00001 2.84170 + R43 2.05115 0.00000 0.00004 -0.00004 0.00001 2.05116 + R44 2.06959 -0.00007 0.00013 -0.00029 -0.00016 2.06943 + R45 2.06343 0.00004 0.00000 0.00010 0.00011 2.06353 + R46 2.06520 0.00003 -0.00011 0.00017 0.00006 2.06526 + R47 3.34120 0.00014 -0.00048 0.00069 0.00021 3.34141 + R48 2.65794 -0.00018 0.00016 -0.00034 -0.00017 2.65777 + R49 2.65974 0.00018 -0.00015 0.00059 0.00043 2.66017 + R50 2.62990 0.00021 -0.00050 0.00085 0.00036 2.63026 + R51 2.05208 -0.00005 0.00012 -0.00008 0.00004 2.05212 + R52 2.62733 -0.00020 0.00038 -0.00058 -0.00020 2.62713 + R53 2.05172 0.00001 -0.00004 0.00001 -0.00003 2.05169 + R54 2.63544 -0.00008 0.00021 -0.00039 -0.00018 2.63526 + R55 2.05456 0.00001 -0.00007 0.00005 -0.00001 2.05455 + R56 2.63961 0.00006 0.00027 0.00009 0.00036 2.63997 + R57 2.05518 0.00003 0.00002 0.00002 0.00004 2.05522 + R58 2.84632 -0.00001 0.00039 -0.00022 0.00017 2.84649 + R59 2.07054 0.00009 0.00008 -0.00002 0.00006 2.07060 + R60 2.06733 0.00003 -0.00016 0.00000 -0.00016 2.06717 + R61 2.06525 -0.00009 -0.00017 0.00022 0.00005 2.06530 + A1 2.09958 -0.00004 0.00018 -0.00024 -0.00004 2.09954 + A2 2.10335 0.00005 0.00015 -0.00014 0.00000 2.10335 + A3 2.08017 -0.00001 -0.00036 0.00041 0.00005 2.08022 + A4 2.09372 0.00004 0.00006 -0.00000 0.00006 2.09377 + A5 2.09538 -0.00001 -0.00000 0.00003 0.00004 2.09541 + A6 2.09409 -0.00003 -0.00007 -0.00003 -0.00009 2.09400 + A7 2.11119 0.00026 -0.00087 0.00086 -0.00000 2.11119 + A8 2.11147 -0.00006 0.00019 -0.00028 -0.00010 2.11137 + A9 2.06050 -0.00020 0.00068 -0.00057 0.00010 2.06061 + A10 2.04985 -0.00018 0.00063 -0.00076 -0.00011 2.04974 + A11 2.11017 -0.00112 0.00285 -0.00263 0.00018 2.11035 + A12 2.12311 0.00130 -0.00346 0.00341 -0.00008 2.12304 + A13 2.14592 -0.00019 0.00003 0.00018 0.00020 2.14612 + A14 2.03853 0.00062 -0.00232 0.00257 0.00018 2.03871 + A15 2.09869 -0.00042 0.00241 -0.00273 -0.00040 2.09829 + A16 2.06598 0.00010 -0.00016 0.00004 -0.00011 2.06587 + A17 2.09476 -0.00001 -0.00125 0.00171 0.00040 2.09516 + A18 2.12239 -0.00010 0.00155 -0.00176 -0.00027 2.12212 + A19 1.63948 -0.00042 -0.01220 0.01319 0.00157 1.64105 + A20 1.72045 -0.00165 -0.00647 0.00948 0.00256 1.72301 + A21 0.92262 -0.00026 0.00633 -0.00413 0.00202 0.92464 + A22 1.99351 0.00088 -0.00149 0.00147 -0.00002 1.99349 + A23 2.07504 -0.00051 0.00120 -0.00097 0.00022 2.07526 + A24 2.21463 -0.00037 0.00029 -0.00049 -0.00020 2.21443 + A25 2.19515 -0.00015 0.00005 0.00138 0.00145 2.19660 + A26 1.95872 0.00004 0.00033 -0.00042 -0.00006 1.95866 + A27 2.12894 0.00010 -0.00049 -0.00100 -0.00146 2.12748 + A28 2.07844 -0.00009 0.00034 -0.00045 -0.00011 2.07833 + A29 2.13793 -0.00067 0.00033 0.00033 0.00066 2.13859 + A30 2.06677 0.00075 -0.00066 0.00012 -0.00055 2.06622 + A31 2.11982 0.00001 0.00080 -0.00119 -0.00039 2.11943 + A32 2.07709 0.00001 -0.00104 0.00136 0.00032 2.07741 + A33 2.08627 -0.00002 0.00024 -0.00017 0.00007 2.08634 + A34 2.09540 0.00002 -0.00031 0.00031 -0.00000 2.09540 + A35 2.09316 -0.00003 0.00032 -0.00033 -0.00001 2.09315 + A36 2.09458 0.00001 -0.00001 0.00002 0.00001 2.09460 + A37 2.09888 -0.00003 0.00007 -0.00012 -0.00005 2.09883 + A38 2.08539 0.00009 -0.00029 0.00013 -0.00016 2.08523 + A39 2.09886 -0.00006 0.00020 0.00001 0.00022 2.09908 + A40 2.09856 0.00001 0.00011 -0.00014 -0.00003 2.09853 + A41 2.08859 -0.00001 0.00006 -0.00003 0.00003 2.08862 + A42 2.09603 0.00000 -0.00017 0.00017 -0.00000 2.09603 + A43 2.09515 0.00000 -0.00013 0.00013 -0.00000 2.09514 + A44 2.08908 -0.00001 0.00002 -0.00002 0.00000 2.08908 + A45 2.09895 0.00000 0.00012 -0.00011 0.00000 2.09895 + A46 2.09199 0.00002 0.00002 -0.00000 0.00002 2.09201 + A47 2.09466 0.00000 -0.00014 0.00015 0.00001 2.09467 + A48 2.09653 -0.00002 0.00012 -0.00015 -0.00003 2.09650 + A49 2.09132 0.00001 0.00017 -0.00014 0.00004 2.09136 + A50 2.09819 -0.00001 -0.00007 0.00018 0.00011 2.09830 + A51 2.09364 0.00000 -0.00010 -0.00005 -0.00015 2.09349 + A52 2.09142 0.00006 -0.00032 0.00021 -0.00011 2.09131 + A53 2.08476 -0.00029 -0.00106 0.00091 -0.00016 2.08461 + A54 2.10669 0.00024 0.00141 -0.00112 0.00028 2.10697 + A55 2.09063 -0.00004 0.00016 -0.00004 0.00012 2.09074 + A56 2.09949 -0.00005 0.00063 -0.00053 0.00010 2.09959 + A57 2.09307 0.00009 -0.00080 0.00057 -0.00022 2.09285 + A58 2.11492 0.00001 0.00005 -0.00005 -0.00001 2.11491 + A59 2.08199 -0.00000 0.00000 -0.00003 -0.00003 2.08196 + A60 2.08624 -0.00001 -0.00004 0.00008 0.00004 2.08628 + A61 2.06367 -0.00002 -0.00013 0.00012 -0.00001 2.06366 + A62 2.10448 0.00005 0.00008 -0.00005 0.00004 2.10452 + A63 2.11490 -0.00002 0.00003 -0.00004 -0.00001 2.11490 + A64 2.11408 -0.00001 0.00006 -0.00009 -0.00003 2.11405 + A65 2.08153 -0.00001 -0.00009 0.00011 0.00003 2.08156 + A66 2.08750 0.00002 0.00002 -0.00002 0.00000 2.08750 + A67 1.77482 0.00082 0.00094 -0.00108 -0.00014 1.77468 + A68 1.92697 0.00003 0.00002 0.00060 0.00062 1.92759 + A69 1.94356 -0.00004 0.00029 -0.00046 -0.00017 1.94340 + A70 1.94038 -0.00001 -0.00041 0.00009 -0.00033 1.94006 + A71 1.88145 0.00001 -0.00023 0.00038 0.00014 1.88159 + A72 1.87384 0.00003 0.00029 -0.00012 0.00017 1.87401 + A73 1.89522 -0.00002 0.00004 -0.00048 -0.00043 1.89479 + A74 1.24029 -0.00468 0.00323 -0.00648 -0.00325 1.23704 + A75 2.12722 0.00022 -0.00051 0.00078 0.00025 2.12747 + A76 2.13025 -0.00016 0.00046 -0.00053 -0.00008 2.13017 + A77 2.02560 -0.00005 0.00005 -0.00023 -0.00019 2.02541 + 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0.00004 -0.00101 -0.00098 3.14009 + D121 -3.13165 -0.00015 0.00031 -0.00068 -0.00038 -3.13202 + D122 0.00970 -0.00015 -0.00032 -0.00006 -0.00038 0.00932 + D123 0.01072 0.00010 -0.00068 0.00253 0.00185 0.01257 + D124 -3.14135 0.00024 -0.00292 0.00386 0.00092 -3.14043 + D125 -3.12112 0.00005 0.00106 -0.00081 0.00026 -3.12086 + D126 0.00999 0.00018 -0.00118 0.00052 -0.00067 0.00932 + D127 -0.01627 -0.00005 0.00023 -0.00094 -0.00070 -0.01697 + D128 3.13574 -0.00019 0.00252 -0.00229 0.00021 3.13595 + D129 3.12557 -0.00005 0.00086 -0.00157 -0.00070 3.12487 + D130 -0.00561 -0.00019 0.00315 -0.00292 0.00021 -0.00539 + D131 1.90214 -0.00011 0.00317 -0.00208 0.00109 1.90323 + D132 -2.29583 -0.00006 0.00282 -0.00241 0.00041 -2.29542 + D133 -0.19227 -0.00013 0.00344 -0.00171 0.00173 -0.19054 + D134 -1.25035 0.00003 0.00081 -0.00068 0.00013 -1.25023 + D135 0.83486 0.00008 0.00046 -0.00101 -0.00055 0.83431 + D136 2.93842 0.00001 0.00108 -0.00031 0.00077 2.93919 + Item Value Threshold Converged? + Maximum Force 0.004676 0.000450 NO + RMS Force 0.000382 0.000300 NO + Maximum Displacement 0.052711 0.001800 NO + RMS Displacement 0.012038 0.001200 NO + Predicted change in Energy=-1.957510D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.131925 -1.067717 2.544695 + 2 6 0 2.203376 -1.870003 2.919934 + 3 6 0 3.064041 -2.373492 1.954292 + 4 6 0 2.870952 -2.089309 0.602674 + 5 6 0 1.799237 -1.273733 0.267324 + 6 6 0 0.924969 -0.755232 1.206287 + 7 1 0 0.455565 -0.667961 3.291604 + 8 1 0 2.367939 -2.101811 3.966130 + 9 1 0 3.902215 -3.003449 2.228146 + 10 1 0 0.101473 -0.114078 0.920755 + 11 53 0 1.521722 -0.852179 -1.808918 + 12 6 0 3.796331 -2.668280 -0.458110 + 13 8 0 3.471899 -2.372304 -1.650768 + 14 8 0 4.752579 -3.357960 -0.101725 + 15 6 0 -0.069307 0.497858 -1.474816 + 16 6 0 -1.354090 0.167645 -1.303065 + 17 6 0 -2.339006 1.235941 -0.992772 + 18 6 0 -3.524341 1.367209 -1.719548 + 19 6 0 -2.070729 2.121568 0.051504 + 20 6 0 -4.417570 2.385381 -1.415010 + 21 1 0 -3.742316 0.678215 -2.528316 + 22 6 0 -2.970518 3.135940 0.358275 + 23 1 0 -1.159352 2.006276 0.628242 + 24 6 0 -4.144195 3.270487 -0.374771 + 25 1 0 -5.330814 2.488301 -1.990700 + 26 1 0 -2.754306 3.817432 1.173740 + 27 1 0 -4.847441 4.060804 -0.135956 + 28 6 0 -4.556472 -1.794920 -0.645409 + 29 6 0 -3.252848 -1.537478 -0.234703 + 30 6 0 -2.978684 -1.336940 1.117615 + 31 6 0 -4.012186 -1.367368 2.042195 + 32 6 0 -5.329307 -1.619948 1.647305 + 33 6 0 -5.581011 -1.843635 0.294227 + 34 1 0 -4.777488 -1.948874 -1.695691 + 35 1 0 -1.962690 -1.154199 1.448394 + 36 1 0 -3.790898 -1.200066 3.091791 + 37 1 0 -6.594747 -2.046967 -0.036152 + 38 16 0 -1.939648 -1.507919 -1.446703 + 39 1 0 0.261710 1.535472 -1.485731 + 40 6 0 -6.442868 -1.627501 2.657865 + 41 1 0 -6.738975 -0.603393 2.908384 + 42 1 0 -7.324261 -2.145604 2.274296 + 43 1 0 -6.130211 -2.113013 3.585725 + 44 16 0 1.771640 3.674940 -1.631199 + 45 6 0 2.147145 3.011011 -0.035980 + 46 6 0 3.257234 2.174431 0.178221 + 47 6 0 1.366760 3.305073 1.098109 + 48 6 0 3.583414 1.694184 1.443242 + 49 1 0 3.881622 1.902003 -0.667462 + 50 6 0 1.694288 2.818420 2.358504 + 51 1 0 0.491694 3.937418 0.983406 + 52 6 0 2.815382 2.010455 2.563411 + 53 1 0 4.453309 1.051847 1.556091 + 54 1 0 1.060661 3.074589 3.204503 + 55 6 0 3.163617 1.495320 3.935379 + 56 1 0 3.538307 2.299556 4.578338 + 57 1 0 2.289520 1.065556 4.433247 + 58 1 0 3.937276 0.725021 3.884990 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1235945 0.0723634 0.0657004 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5047.4484577554 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5047.3923191327 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5047.3832215986 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.27D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.87D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999999 -0.001414 -0.000369 0.000137 Ang= -0.17 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72471675. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 4895. + Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 2827 803. + Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 4895. + Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 4912 4804. + Error on total polarization charges = 0.06391 + SCF Done: E(RwB97XD) = -8986.06353108 A.U. after 14 cycles + NFock= 14 Conv=0.60D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000478563 0.000285518 0.000120533 + 2 6 -0.000042443 -0.000214846 -0.000062215 + 3 6 0.000209655 0.000173659 0.000112919 + 4 6 -0.000208965 0.000004749 -0.000234567 + 5 6 -0.000717325 -0.000046111 -0.000306432 + 6 6 -0.000212006 0.000247558 0.000237468 + 7 1 0.000025153 0.000080346 0.000012594 + 8 1 -0.000047429 -0.000027123 -0.000022408 + 9 1 0.000042093 -0.000069364 -0.000061663 + 10 1 0.000404428 0.000235641 -0.000032795 + 11 53 0.000210508 0.000613904 0.000104796 + 12 6 0.000239431 0.000198350 -0.000211910 + 13 8 0.000278998 -0.000539878 0.000178142 + 14 8 -0.000108823 -0.000007414 0.000079157 + 15 6 0.000021905 0.000162170 0.000539621 + 16 6 -0.000142976 0.000130945 0.000005323 + 17 6 0.000072437 -0.000020582 0.000039501 + 18 6 0.000013528 0.000051190 -0.000035496 + 19 6 0.000000604 0.000072305 -0.000019369 + 20 6 -0.000006555 0.000009453 0.000010751 + 21 1 -0.000001546 -0.000005825 0.000048557 + 22 6 0.000045402 -0.000004804 0.000006376 + 23 1 0.000211039 0.000061189 0.000020947 + 24 6 -0.000015857 -0.000011742 -0.000006084 + 25 1 -0.000007794 -0.000006386 0.000016891 + 26 1 0.000006754 -0.000003682 0.000008334 + 27 1 0.000005970 0.000008392 0.000016655 + 28 6 0.000036305 0.000024390 -0.000047933 + 29 6 -0.000195553 -0.000059860 -0.000108951 + 30 6 0.000019263 0.000055008 -0.000022426 + 31 6 -0.000046403 0.000088545 -0.000051061 + 32 6 -0.000019149 -0.000076929 0.000081730 + 33 6 0.000038086 0.000009485 -0.000041813 + 34 1 0.000004949 0.000000150 -0.000035213 + 35 1 0.000091234 0.000069965 -0.000081166 + 36 1 -0.000008387 -0.000053405 0.000032319 + 37 1 -0.000004162 -0.000032577 -0.000001356 + 38 16 0.000187496 -0.000263278 0.000007037 + 39 1 -0.000179809 -0.000303713 -0.000224532 + 40 6 0.000012784 0.000039210 0.000067832 + 41 1 -0.000009303 -0.000007372 -0.000026599 + 42 1 -0.000012192 0.000021147 -0.000016665 + 43 1 -0.000016849 -0.000019809 -0.000005955 + 44 16 -0.000761617 0.000047339 0.000237400 + 45 6 0.001151916 -0.000556204 -0.000207725 + 46 6 -0.000074605 -0.000011779 -0.000273040 + 47 6 -0.000062562 -0.000197441 -0.000028484 + 48 6 -0.000318573 0.000116547 0.000116241 + 49 1 0.000089952 0.000103160 0.000039247 + 50 6 -0.000260203 0.000033915 -0.000140511 + 51 1 -0.000042653 0.000026728 0.000144521 + 52 6 -0.000596347 -0.000658671 0.000059516 + 53 1 -0.000080013 -0.000063704 0.000024179 + 54 1 -0.000037309 -0.000005967 0.000000220 + 55 6 0.000545743 0.000299530 0.000072376 + 56 1 0.000078720 0.000077773 -0.000025442 + 57 1 -0.000072383 -0.000096861 0.000009480 + 58 1 -0.000213127 0.000017065 -0.000118854 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001151916 RMS 0.000206098 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005421273 RMS 0.000440071 + Search for a local minimum. + Step number 60 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 47 51 52 53 54 + 55 56 57 58 59 + 60 + DE= -2.77D-06 DEPred=-1.96D-07 R= 1.42D+01 + TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 1.1041D+00 1.0599D-01 + Trust test= 1.42D+01 RLast= 3.53D-02 DXMaxT set to 6.57D-01 + ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 + ITU= 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 + ITU= 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00004 0.00074 0.00235 0.00395 0.00572 + Eigenvalues --- 0.00766 0.00950 0.01239 0.01380 0.01602 + Eigenvalues --- 0.01629 0.01728 0.01746 0.01776 0.01778 + Eigenvalues --- 0.01802 0.01815 0.01829 0.01848 0.01924 + Eigenvalues --- 0.01952 0.02083 0.02097 0.02139 0.02207 + Eigenvalues --- 0.02242 0.02294 0.02336 0.02383 0.02393 + Eigenvalues --- 0.02438 0.02517 0.02568 0.02579 0.02606 + Eigenvalues --- 0.02632 0.02714 0.02742 0.02797 0.02810 + Eigenvalues --- 0.02870 0.02909 0.02927 0.02936 0.03198 + Eigenvalues --- 0.03540 0.03864 0.04551 0.05494 0.05600 + Eigenvalues --- 0.05642 0.05767 0.05985 0.06477 0.07174 + Eigenvalues --- 0.10196 0.10338 0.10742 0.11066 0.11225 + Eigenvalues --- 0.11337 0.11361 0.11375 0.11548 0.11765 + Eigenvalues --- 0.11799 0.11804 0.12016 0.12079 0.12131 + Eigenvalues --- 0.12196 0.12209 0.12329 0.12558 0.12588 + Eigenvalues --- 0.12705 0.12923 0.14033 0.14239 0.14363 + Eigenvalues --- 0.14532 0.14727 0.15057 0.15588 0.16964 + Eigenvalues --- 0.17169 0.17476 0.18031 0.18254 0.18611 + Eigenvalues --- 0.18815 0.19154 0.19304 0.19355 0.19381 + Eigenvalues --- 0.19522 0.19573 0.19644 0.19840 0.20470 + Eigenvalues --- 0.20974 0.21469 0.21931 0.23288 0.24234 + Eigenvalues --- 0.25121 0.25904 0.27074 0.28161 0.28752 + Eigenvalues --- 0.29231 0.31098 0.31629 0.32396 0.33320 + Eigenvalues --- 0.33632 0.33707 0.34104 0.34173 0.34562 + Eigenvalues --- 0.34656 0.34757 0.35507 0.35706 0.35750 + Eigenvalues --- 0.35819 0.35961 0.36012 0.36021 0.36045 + Eigenvalues --- 0.36081 0.36135 0.36163 0.36223 0.36273 + Eigenvalues --- 0.36310 0.36466 0.36623 0.37053 0.37291 + Eigenvalues --- 0.38627 0.39698 0.41305 0.41732 0.41822 + Eigenvalues --- 0.42121 0.42334 0.42373 0.43297 0.44510 + Eigenvalues --- 0.46412 0.47046 0.47225 0.47704 0.47817 + Eigenvalues --- 0.47899 0.48035 0.48323 0.50829 0.50933 + Eigenvalues --- 0.51614 0.51791 0.54106 0.59655 0.64978 + Eigenvalues --- 0.78002 0.88198 1.42821 + Eigenvalue 1 is 3.81D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 0.41570 0.41133 0.40748 0.40549 0.40311 + D104 R14 D133 D136 D131 + 1 0.40112 -0.03184 -0.01357 -0.01315 -0.01272 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 + RFO step: Lambda=-1.14392405D-04. + DidBck=F Rises=F RFO-DIIS coefs: 1.04820 -2.00000 1.25473 1.40646 0.09056 + RFO-DIIS coefs: -1.15610 0.05052 -0.05153 0.80192 -0.44477 + Iteration 1 RMS(Cart)= 0.02895987 RMS(Int)= 0.00018324 + Iteration 2 RMS(Cart)= 0.00064110 RMS(Int)= 0.00002809 + Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002809 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62698 -0.00003 -0.00067 0.00071 0.00003 2.62700 + R2 2.62652 0.00007 -0.00004 -0.00004 -0.00008 2.62645 + R3 2.04854 0.00005 -0.00008 0.00008 0.00001 2.04854 + R4 2.62305 -0.00013 0.00080 -0.00092 -0.00013 2.62292 + R5 2.04871 -0.00002 0.00007 -0.00008 -0.00001 2.04870 + R6 2.63542 0.00011 -0.00056 0.00071 0.00014 2.63556 + R7 2.04787 0.00006 0.00001 -0.00002 -0.00001 2.04786 + R8 2.62270 0.00056 0.00014 -0.00005 0.00010 2.62280 + R9 2.87636 0.00032 -0.00037 0.00034 -0.00003 2.87633 + R10 2.61496 0.00050 -0.00135 0.00110 -0.00023 2.61473 + R11 4.03778 -0.00014 0.00140 -0.00014 0.00126 4.03905 + R12 2.04471 0.00000 -0.00041 -0.00003 -0.00045 2.04426 + R13 3.99336 -0.00016 0.00261 -0.00263 -0.00003 3.99333 + R14 8.57462 -0.00102 0.02567 -0.00845 0.01723 8.59185 + R15 2.40173 -0.00037 -0.00009 -0.00001 -0.00010 2.40163 + R16 2.32757 -0.00003 0.00017 -0.00018 -0.00001 2.32756 + R17 2.52772 -0.00028 -0.00009 0.00027 0.00018 2.52790 + R18 2.05827 -0.00031 0.00010 0.00037 0.00047 2.05874 + R19 2.80775 0.00003 -0.00025 0.00004 -0.00021 2.80754 + R20 3.36511 0.00013 -0.00087 0.00065 -0.00022 3.36489 + R21 2.63917 -0.00001 0.00003 -0.00012 -0.00009 2.63907 + R22 2.63671 0.00018 -0.00012 0.00025 0.00013 2.63683 + R23 2.62344 0.00000 0.00006 -0.00004 0.00002 2.62346 + R24 2.04957 -0.00002 0.00012 -0.00013 -0.00001 2.04956 + R25 2.62711 -0.00002 -0.00004 -0.00004 -0.00008 2.62704 + R26 2.04974 0.00015 0.00016 -0.00004 0.00012 2.04987 + R27 2.63225 0.00001 0.00007 -0.00010 -0.00003 2.63222 + R28 2.04931 -0.00000 0.00003 -0.00002 0.00001 2.04932 + R29 2.62731 0.00002 0.00003 0.00002 0.00005 2.62736 + R30 2.04943 0.00000 0.00003 -0.00005 -0.00003 2.04940 + R31 2.04945 0.00001 -0.00003 0.00003 0.00000 2.04945 + R32 2.62828 -0.00007 0.00008 -0.00002 0.00006 2.62834 + R33 2.62867 -0.00008 -0.00006 -0.00004 -0.00010 2.62857 + R34 2.04898 0.00004 -0.00003 0.00001 -0.00002 2.04896 + R35 2.63489 -0.00007 0.00028 -0.00017 0.00011 2.63501 + R36 3.37744 -0.00016 0.00086 -0.00114 -0.00028 3.37716 + R37 2.62114 0.00010 0.00019 -0.00008 0.00011 2.62125 + R38 2.04846 0.00006 0.00004 -0.00003 0.00001 2.04847 + R39 2.64193 0.00006 -0.00011 0.00007 -0.00004 2.64189 + R40 2.05156 0.00002 -0.00004 0.00001 -0.00003 2.05153 + R41 2.63494 0.00002 -0.00009 0.00005 -0.00004 2.63490 + R42 2.84170 0.00002 -0.00007 -0.00000 -0.00007 2.84163 + R43 2.05116 -0.00000 0.00002 -0.00005 -0.00003 2.05113 + R44 2.06943 -0.00002 0.00021 -0.00025 -0.00004 2.06939 + R45 2.06353 0.00002 0.00001 0.00004 0.00005 2.06359 + R46 2.06526 -0.00000 -0.00019 0.00022 0.00003 2.06528 + R47 3.34141 0.00007 0.00014 0.00026 0.00040 3.34182 + R48 2.65777 -0.00019 0.00062 -0.00024 0.00038 2.65814 + R49 2.66017 0.00008 -0.00087 0.00036 -0.00051 2.65966 + R50 2.63026 0.00012 -0.00081 0.00049 -0.00032 2.62994 + R51 2.05212 -0.00006 -0.00005 -0.00005 -0.00010 2.05202 + R52 2.62713 -0.00018 0.00074 -0.00033 0.00041 2.62754 + R53 2.05169 0.00003 0.00000 0.00003 0.00003 2.05172 + R54 2.63526 -0.00008 0.00059 -0.00019 0.00040 2.63566 + R55 2.05455 0.00001 -0.00006 0.00011 0.00004 2.05459 + R56 2.63997 -0.00001 -0.00054 -0.00002 -0.00056 2.63941 + R57 2.05522 0.00002 -0.00003 -0.00000 -0.00003 2.05518 + R58 2.84649 -0.00009 0.00009 -0.00034 -0.00025 2.84624 + R59 2.07060 0.00009 -0.00013 0.00003 -0.00011 2.07049 + R60 2.06717 0.00007 0.00042 -0.00015 0.00027 2.06744 + R61 2.06530 -0.00010 -0.00016 0.00027 0.00011 2.06541 + A1 2.09954 -0.00005 0.00004 -0.00027 -0.00022 2.09932 + A2 2.10335 0.00005 0.00021 -0.00015 0.00005 2.10340 + A3 2.08022 -0.00000 -0.00027 0.00045 0.00018 2.08039 + A4 2.09377 0.00005 -0.00021 0.00024 0.00002 2.09379 + A5 2.09541 -0.00002 0.00015 -0.00009 0.00007 2.09548 + A6 2.09400 -0.00002 0.00006 -0.00015 -0.00009 2.09391 + A7 2.11119 0.00029 -0.00040 0.00064 0.00024 2.11143 + A8 2.11137 -0.00007 0.00024 -0.00049 -0.00025 2.11112 + A9 2.06061 -0.00022 0.00015 -0.00013 0.00002 2.06063 + A10 2.04974 -0.00021 0.00052 -0.00087 -0.00033 2.04941 + A11 2.11035 -0.00120 0.00209 -0.00227 -0.00021 2.11014 + A12 2.12304 0.00141 -0.00260 0.00316 0.00054 2.12357 + A13 2.14612 -0.00021 -0.00050 0.00058 0.00008 2.14620 + A14 2.03871 0.00072 -0.00076 0.00116 0.00032 2.03903 + A15 2.09829 -0.00050 0.00137 -0.00175 -0.00045 2.09784 + A16 2.06587 0.00014 0.00049 -0.00025 0.00025 2.06612 + A17 2.09516 -0.00005 -0.00166 0.00201 0.00030 2.09545 + A18 2.12212 -0.00009 0.00128 -0.00178 -0.00055 2.12158 + A19 1.64105 -0.00085 -0.01087 0.00914 -0.00192 1.63913 + A20 1.72301 -0.00209 -0.01286 0.00404 -0.00880 1.71422 + A21 0.92464 -0.00023 -0.01166 -0.00716 -0.01905 0.90559 + A22 1.99349 0.00089 -0.00134 0.00125 -0.00008 1.99341 + A23 2.07526 -0.00055 0.00111 -0.00121 -0.00010 2.07516 + A24 2.21443 -0.00034 0.00022 -0.00004 0.00018 2.21460 + A25 2.19660 -0.00039 -0.00035 -0.00034 -0.00067 2.19593 + A26 1.95866 0.00008 0.00038 -0.00069 -0.00029 1.95837 + A27 2.12748 0.00030 -0.00005 0.00103 0.00100 2.12848 + A28 2.07833 -0.00004 -0.00089 -0.00030 -0.00118 2.07715 + A29 2.13859 -0.00089 0.00129 -0.00105 0.00025 2.13883 + A30 2.06622 0.00093 -0.00041 0.00134 0.00093 2.06715 + A31 2.11943 0.00007 0.00142 -0.00084 0.00058 2.12000 + A32 2.07741 -0.00005 -0.00157 0.00097 -0.00060 2.07681 + A33 2.08634 -0.00002 0.00015 -0.00013 0.00002 2.08636 + A34 2.09540 0.00001 -0.00022 0.00020 -0.00002 2.09538 + A35 2.09315 -0.00002 0.00021 -0.00030 -0.00009 2.09306 + A36 2.09460 0.00001 0.00001 0.00009 0.00010 2.09470 + A37 2.09883 -0.00002 0.00006 -0.00006 -0.00000 2.09883 + A38 2.08523 0.00010 -0.00020 0.00013 -0.00008 2.08515 + A39 2.09908 -0.00008 0.00014 -0.00004 0.00009 2.09917 + A40 2.09853 0.00001 0.00009 -0.00010 -0.00001 2.09852 + A41 2.08862 -0.00001 0.00004 -0.00003 0.00001 2.08863 + A42 2.09603 0.00000 -0.00014 0.00013 -0.00000 2.09603 + A43 2.09514 0.00001 -0.00010 0.00005 -0.00005 2.09510 + A44 2.08908 -0.00001 0.00003 -0.00005 -0.00002 2.08907 + A45 2.09895 0.00000 0.00006 0.00000 0.00006 2.09901 + A46 2.09201 0.00002 0.00001 0.00004 0.00005 2.09206 + A47 2.09467 0.00000 -0.00015 0.00015 -0.00001 2.09466 + A48 2.09650 -0.00002 0.00014 -0.00019 -0.00004 2.09645 + A49 2.09136 0.00000 0.00032 -0.00012 0.00020 2.09156 + A50 2.09830 -0.00002 -0.00014 0.00001 -0.00013 2.09817 + A51 2.09349 0.00002 -0.00018 0.00011 -0.00007 2.09342 + A52 2.09131 0.00010 -0.00050 0.00045 -0.00005 2.09125 + A53 2.08461 -0.00033 -0.00057 -0.00073 -0.00130 2.08331 + A54 2.10697 0.00024 0.00107 0.00025 0.00132 2.10829 + A55 2.09074 -0.00009 0.00018 -0.00038 -0.00020 2.09054 + A56 2.09959 -0.00003 0.00101 -0.00043 0.00058 2.10017 + A57 2.09285 0.00012 -0.00119 0.00081 -0.00038 2.09247 + A58 2.11491 0.00001 0.00005 0.00011 0.00016 2.11507 + A59 2.08196 -0.00000 -0.00002 0.00000 -0.00002 2.08195 + A60 2.08628 -0.00001 -0.00003 -0.00012 -0.00015 2.08613 + A61 2.06366 -0.00003 -0.00012 0.00014 0.00002 2.06368 + A62 2.10452 0.00009 0.00040 -0.00054 -0.00013 2.10438 + A63 2.11490 -0.00006 -0.00032 0.00042 0.00011 2.11500 + A64 2.11405 0.00001 0.00005 -0.00019 -0.00014 2.11392 + A65 2.08156 -0.00002 -0.00000 0.00012 0.00012 2.08167 + A66 2.08750 0.00001 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0.00020 -0.00164 0.00049 -0.00116 0.00816 + D127 -0.01697 -0.00002 0.00026 0.00020 0.00047 -0.01650 + D128 3.13595 -0.00017 0.00228 -0.00080 0.00147 3.13742 + D129 3.12487 -0.00005 0.00134 -0.00120 0.00015 3.12502 + D130 -0.00539 -0.00019 0.00336 -0.00220 0.00115 -0.00425 + D131 1.90323 -0.00012 0.01139 -0.00562 0.00577 1.90900 + D132 -2.29542 -0.00003 0.01161 -0.00574 0.00587 -2.28955 + D133 -0.19054 -0.00018 0.01135 -0.00551 0.00584 -0.18470 + D134 -1.25023 0.00003 0.00931 -0.00458 0.00473 -1.24550 + D135 0.83431 0.00013 0.00953 -0.00470 0.00483 0.83914 + D136 2.93919 -0.00003 0.00927 -0.00447 0.00480 2.94399 + Item Value Threshold Converged? + Maximum Force 0.005421 0.000450 NO + RMS Force 0.000440 0.000300 NO + Maximum Displacement 0.143247 0.001800 NO + RMS Displacement 0.029124 0.001200 NO + Predicted change in Energy=-2.498406D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.136056 -1.028936 2.547137 + 2 6 0 2.202988 -1.833294 2.930775 + 3 6 0 3.060566 -2.351927 1.970516 + 4 6 0 2.868677 -2.081884 0.615755 + 5 6 0 1.800052 -1.265767 0.271756 + 6 6 0 0.929506 -0.731678 1.205245 + 7 1 0 0.462861 -0.616295 3.289891 + 8 1 0 2.366794 -2.054469 3.979383 + 9 1 0 3.895737 -2.982794 2.251339 + 10 1 0 0.109295 -0.090017 0.912387 + 11 53 0 1.517259 -0.873104 -1.810118 + 12 6 0 3.791720 -2.676652 -0.438280 + 13 8 0 3.468952 -2.392228 -1.634141 + 14 8 0 4.744804 -3.366523 -0.073897 + 15 6 0 -0.071212 0.482537 -1.486805 + 16 6 0 -1.355010 0.154673 -1.302889 + 17 6 0 -2.335581 1.227357 -0.994523 + 18 6 0 -3.529424 1.350970 -1.708510 + 19 6 0 -2.053900 2.125443 0.035577 + 20 6 0 -4.417824 2.373963 -1.405958 + 21 1 0 -3.757769 0.652192 -2.505936 + 22 6 0 -2.948529 3.144985 0.340107 + 23 1 0 -1.135370 2.016536 0.602241 + 24 6 0 -4.130852 3.271750 -0.380369 + 25 1 0 -5.338015 2.470610 -1.971595 + 26 1 0 -2.721496 3.836623 1.143987 + 27 1 0 -4.830168 4.066035 -0.143180 + 28 6 0 -4.557265 -1.806515 -0.621750 + 29 6 0 -3.254338 -1.539996 -0.214525 + 30 6 0 -2.980265 -1.324066 1.135501 + 31 6 0 -4.013541 -1.347749 2.060615 + 32 6 0 -5.329983 -1.608681 1.668979 + 33 6 0 -5.581406 -1.848202 0.318582 + 34 1 0 -4.778048 -1.972901 -1.670174 + 35 1 0 -1.964817 -1.135222 1.464547 + 36 1 0 -3.792553 -1.168593 3.108301 + 37 1 0 -6.594561 -2.058509 -0.009155 + 38 16 0 -1.943186 -1.521282 -1.428739 + 39 1 0 0.260844 1.519797 -1.513407 + 40 6 0 -6.443151 -1.607794 2.679945 + 41 1 0 -6.744389 -0.581787 2.916073 + 42 1 0 -7.322068 -2.135856 2.304276 + 43 1 0 -6.127517 -2.078287 3.614526 + 44 16 0 1.692418 3.667120 -1.644742 + 45 6 0 2.117529 3.014030 -0.057278 + 46 6 0 3.243966 2.192648 0.130008 + 47 6 0 1.364250 3.302456 1.096086 + 48 6 0 3.609622 1.720879 1.387215 + 49 1 0 3.849211 1.925778 -0.731155 + 50 6 0 1.731531 2.824447 2.349051 + 51 1 0 0.478756 3.923726 1.002711 + 52 6 0 2.867455 2.031355 2.526541 + 53 1 0 4.490275 1.089907 1.478992 + 54 1 0 1.117537 3.075545 3.210875 + 55 6 0 3.258371 1.523672 3.889616 + 56 1 0 3.635126 2.334900 4.522408 + 57 1 0 2.404153 1.079498 4.409183 + 58 1 0 4.043641 0.766560 3.821016 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1236507 0.0724335 0.0656710 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5048.2862571787 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5048.2300796961 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5048.2209979975 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.28D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.82D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999990 0.003983 -0.002207 -0.000168 Ang= 0.52 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72294843. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 1431. + Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 4882 4718. + Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 1431. + Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1234 874. + Error on total polarization charges = 0.06386 + SCF Done: E(RwB97XD) = -8986.06357063 A.U. after 15 cycles + NFock= 15 Conv=0.48D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.70 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000489535 0.000239801 0.000130434 + 2 6 -0.000029307 -0.000160586 -0.000015132 + 3 6 0.000298374 0.000166623 0.000060805 + 4 6 -0.000273149 0.000022208 -0.000075906 + 5 6 -0.000687436 -0.000234360 -0.000421326 + 6 6 -0.000178448 0.000321722 0.000263129 + 7 1 0.000005170 0.000082621 0.000017426 + 8 1 -0.000039034 -0.000025061 -0.000018019 + 9 1 0.000039850 -0.000083514 -0.000078163 + 10 1 0.000245609 0.000369497 -0.000021071 + 11 53 0.000324677 0.000620078 0.000270956 + 12 6 0.000150422 0.000268713 -0.000338844 + 13 8 0.000229427 -0.000536716 0.000164519 + 14 8 -0.000046436 -0.000048089 0.000092061 + 15 6 -0.000257896 -0.000200627 0.000360073 + 16 6 -0.000101141 0.000161340 -0.000013957 + 17 6 0.000016884 -0.000031708 0.000062391 + 18 6 -0.000009303 0.000091855 -0.000042426 + 19 6 0.000108828 0.000127492 -0.000065423 + 20 6 -0.000048341 -0.000017891 0.000012013 + 21 1 0.000002906 0.000027803 0.000026800 + 22 6 0.000021415 -0.000038335 0.000018904 + 23 1 0.000078221 0.000072218 0.000034697 + 24 6 0.000010892 0.000009769 -0.000000167 + 25 1 0.000006878 -0.000000846 0.000004696 + 26 1 -0.000010507 0.000011801 0.000028665 + 27 1 0.000000509 0.000008638 0.000020300 + 28 6 0.000025331 0.000055760 -0.000030924 + 29 6 -0.000225245 -0.000107863 -0.000065172 + 30 6 -0.000004523 0.000023266 -0.000044297 + 31 6 -0.000029208 0.000081137 -0.000085305 + 32 6 0.000001060 -0.000045838 0.000086996 + 33 6 0.000040972 0.000012538 -0.000017699 + 34 1 0.000005177 0.000008913 -0.000046591 + 35 1 0.000198073 0.000080359 -0.000157046 + 36 1 0.000005417 -0.000049268 0.000033673 + 37 1 -0.000013671 -0.000033773 -0.000007660 + 38 16 0.000334673 -0.000279763 0.000106211 + 39 1 -0.000178684 -0.000194239 -0.000049628 + 40 6 -0.000001721 0.000010614 0.000100741 + 41 1 -0.000019718 0.000014048 -0.000036582 + 42 1 0.000004365 0.000021777 -0.000015549 + 43 1 -0.000032280 -0.000022417 -0.000015100 + 44 16 -0.000603345 0.000185353 0.000257048 + 45 6 0.001420631 -0.000674067 -0.000392244 + 46 6 -0.000242790 0.000109909 -0.000334596 + 47 6 -0.000083812 -0.000097893 0.000090718 + 48 6 -0.000439530 0.000040001 0.000215687 + 49 1 0.000107549 0.000091782 0.000015653 + 50 6 -0.000363548 0.000179072 -0.000189333 + 51 1 0.000009349 0.000033746 0.000157129 + 52 6 -0.000495221 -0.001036641 -0.000142066 + 53 1 -0.000086943 -0.000038817 0.000016097 + 54 1 -0.000046173 0.000021630 -0.000007869 + 55 6 0.000518300 0.000298071 0.000210761 + 56 1 0.000064322 0.000091237 0.000027352 + 57 1 0.000050113 -0.000035040 0.000010903 + 58 1 -0.000267518 0.000031961 -0.000168739 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001420631 RMS 0.000231110 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006202149 RMS 0.000485322 + Search for a local minimum. + Step number 61 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 52 53 54 55 56 + 57 58 59 60 61 + DE= -3.96D-05 DEPred=-2.50D-05 R= 1.58D+00 + TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 1.1041D+00 1.9375D-01 + Trust test= 1.58D+00 RLast= 6.46D-02 DXMaxT set to 6.57D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 + ITU= -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 + ITU= 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 + ITU= 0 + Eigenvalues --- 0.00004 0.00074 0.00262 0.00384 0.00631 + Eigenvalues --- 0.00693 0.00835 0.01005 0.01235 0.01592 + Eigenvalues --- 0.01624 0.01722 0.01735 0.01761 0.01776 + Eigenvalues --- 0.01788 0.01801 0.01828 0.01845 0.01911 + Eigenvalues --- 0.01954 0.02092 0.02100 0.02147 0.02183 + Eigenvalues --- 0.02248 0.02298 0.02328 0.02368 0.02391 + Eigenvalues --- 0.02444 0.02537 0.02566 0.02572 0.02620 + Eigenvalues --- 0.02637 0.02719 0.02747 0.02797 0.02823 + Eigenvalues --- 0.02869 0.02917 0.02927 0.02933 0.03166 + Eigenvalues --- 0.03546 0.03784 0.04167 0.05519 0.05599 + Eigenvalues --- 0.05657 0.05773 0.06009 0.06106 0.07685 + Eigenvalues --- 0.10212 0.10338 0.10742 0.11051 0.11229 + Eigenvalues --- 0.11339 0.11360 0.11384 0.11549 0.11778 + Eigenvalues --- 0.11800 0.11846 0.12039 0.12081 0.12130 + Eigenvalues --- 0.12197 0.12214 0.12375 0.12560 0.12588 + Eigenvalues --- 0.12706 0.12938 0.14172 0.14260 0.14367 + Eigenvalues --- 0.14537 0.14740 0.15124 0.15777 0.16961 + Eigenvalues --- 0.17183 0.17483 0.18026 0.18224 0.18642 + Eigenvalues --- 0.18895 0.19174 0.19336 0.19355 0.19385 + Eigenvalues --- 0.19522 0.19576 0.19721 0.19885 0.20941 + Eigenvalues --- 0.21021 0.21612 0.21862 0.23362 0.24629 + Eigenvalues --- 0.25179 0.25949 0.27070 0.28241 0.28740 + Eigenvalues --- 0.29260 0.31460 0.31724 0.32396 0.33318 + Eigenvalues --- 0.33605 0.33761 0.34107 0.34178 0.34588 + Eigenvalues --- 0.34664 0.34808 0.35542 0.35717 0.35754 + Eigenvalues --- 0.35819 0.35971 0.36013 0.36020 0.36043 + Eigenvalues --- 0.36085 0.36136 0.36165 0.36244 0.36273 + Eigenvalues --- 0.36312 0.36472 0.36617 0.37039 0.37383 + Eigenvalues --- 0.38534 0.39611 0.41690 0.41797 0.42092 + Eigenvalues --- 0.42215 0.42351 0.42678 0.44436 0.45601 + Eigenvalues --- 0.46698 0.47100 0.47337 0.47689 0.47831 + Eigenvalues --- 0.48027 0.48096 0.48433 0.50815 0.51148 + Eigenvalues --- 0.51629 0.51812 0.54203 0.60880 0.65989 + Eigenvalues --- 0.77891 0.86966 1.50709 + Eigenvalue 1 is 3.75D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 0.41594 0.41124 0.40802 0.40587 0.40333 + D104 R14 D136 D133 D134 + 1 0.40117 -0.02638 -0.01205 -0.01184 -0.01141 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 + RFO step: Lambda=-1.24287487D-04. + DidBck=F Rises=F RFO-DIIS coefs: 2.77862 -1.36687 -0.53732 -0.62772 0.92467 + RFO-DIIS coefs: -0.13683 -0.39544 0.24222 -0.57036 0.68903 + Iteration 1 RMS(Cart)= 0.06392247 RMS(Int)= 0.00085545 + Iteration 2 RMS(Cart)= 0.00132118 RMS(Int)= 0.00014342 + Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00014342 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014342 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62700 0.00002 0.00052 -0.00021 0.00031 2.62731 + R2 2.62645 0.00013 -0.00016 -0.00002 -0.00017 2.62627 + R3 2.04854 0.00007 -0.00002 0.00008 0.00006 2.04860 + R4 2.62292 -0.00005 -0.00027 0.00000 -0.00027 2.62265 + R5 2.04870 -0.00002 -0.00001 0.00000 -0.00001 2.04869 + R6 2.63556 0.00006 0.00024 -0.00009 0.00014 2.63570 + R7 2.04786 0.00007 0.00001 0.00000 0.00001 2.04787 + R8 2.62280 0.00042 -0.00054 0.00034 -0.00019 2.62262 + R9 2.87633 0.00036 -0.00032 0.00025 -0.00007 2.87626 + R10 2.61473 0.00067 -0.00062 0.00115 0.00054 2.61527 + R11 4.03905 -0.00021 0.00115 0.00005 0.00120 4.04024 + R12 2.04426 0.00019 -0.00070 0.00068 -0.00003 2.04424 + R13 3.99333 -0.00024 -0.00205 0.00095 -0.00110 3.99223 + R14 8.59185 -0.00084 0.01323 -0.01694 -0.00372 8.58813 + R15 2.40163 -0.00035 0.00072 -0.00070 0.00002 2.40165 + R16 2.32756 0.00005 -0.00055 0.00056 0.00001 2.32758 + R17 2.52790 -0.00037 0.00070 -0.00055 0.00015 2.52805 + R18 2.05874 -0.00025 -0.00088 -0.00005 -0.00092 2.05782 + R19 2.80754 0.00018 -0.00001 0.00004 0.00004 2.80758 + R20 3.36489 0.00004 -0.00139 -0.00047 -0.00185 3.36304 + R21 2.63907 0.00007 -0.00014 0.00014 -0.00000 2.63907 + R22 2.63683 0.00020 -0.00002 0.00056 0.00054 2.63737 + R23 2.62346 -0.00001 -0.00003 -0.00002 -0.00005 2.62341 + R24 2.04956 -0.00003 -0.00006 0.00002 -0.00004 2.04953 + R25 2.62704 -0.00001 -0.00010 -0.00005 -0.00015 2.62688 + R26 2.04987 0.00005 -0.00008 -0.00005 -0.00013 2.04974 + R27 2.63222 0.00001 -0.00013 0.00003 -0.00010 2.63212 + R28 2.04932 -0.00001 -0.00001 -0.00001 -0.00002 2.04930 + R29 2.62736 0.00000 0.00005 0.00006 0.00011 2.62747 + R30 2.04940 0.00002 -0.00010 0.00009 -0.00001 2.04939 + R31 2.04945 0.00001 -0.00000 0.00001 0.00001 2.04946 + R32 2.62834 -0.00009 0.00017 -0.00015 0.00003 2.62837 + R33 2.62857 -0.00008 -0.00014 -0.00016 -0.00030 2.62827 + R34 2.04896 0.00005 0.00007 0.00011 0.00018 2.04914 + R35 2.63501 -0.00018 -0.00020 -0.00005 -0.00026 2.63475 + R36 3.37716 -0.00026 -0.00154 -0.00040 -0.00194 3.37522 + R37 2.62125 0.00008 0.00008 0.00008 0.00016 2.62140 + R38 2.04847 0.00014 -0.00001 0.00046 0.00045 2.04892 + R39 2.64189 0.00010 -0.00017 0.00016 -0.00001 2.64188 + R40 2.05153 0.00002 -0.00006 0.00005 -0.00002 2.05151 + R41 2.63490 0.00003 -0.00001 0.00004 0.00002 2.63492 + R42 2.84163 0.00004 -0.00004 0.00016 0.00012 2.84175 + R43 2.05113 0.00001 -0.00000 0.00003 0.00003 2.05117 + R44 2.06939 -0.00000 -0.00037 0.00026 -0.00011 2.06928 + R45 2.06359 0.00000 0.00030 -0.00008 0.00022 2.06381 + R46 2.06528 -0.00002 0.00012 -0.00016 -0.00004 2.06524 + R47 3.34182 -0.00001 0.00071 -0.00075 -0.00004 3.34177 + R48 2.65814 -0.00030 0.00043 -0.00046 -0.00003 2.65811 + R49 2.65966 0.00018 -0.00009 0.00011 0.00002 2.65968 + R50 2.62994 0.00019 -0.00039 0.00019 -0.00020 2.62974 + R51 2.05202 -0.00003 -0.00002 0.00001 -0.00001 2.05201 + R52 2.62754 -0.00024 0.00048 -0.00011 0.00037 2.62791 + R53 2.05172 0.00001 0.00004 0.00001 0.00005 2.05177 + R54 2.63566 -0.00015 0.00024 0.00015 0.00039 2.63605 + R55 2.05459 -0.00002 0.00006 -0.00006 0.00000 2.05459 + R56 2.63941 0.00020 -0.00031 0.00033 0.00002 2.63944 + R57 2.05518 0.00003 0.00003 -0.00005 -0.00002 2.05517 + R58 2.84624 0.00003 -0.00028 0.00043 0.00015 2.84639 + R59 2.07049 0.00011 0.00022 -0.00004 0.00018 2.07067 + R60 2.06744 -0.00003 -0.00028 -0.00004 -0.00032 2.06712 + R61 2.06541 -0.00013 0.00040 -0.00057 -0.00017 2.06524 + A1 2.09932 -0.00001 -0.00057 0.00063 0.00007 2.09938 + A2 2.10340 0.00004 -0.00000 -0.00015 -0.00016 2.10324 + A3 2.08039 -0.00003 0.00059 -0.00048 0.00011 2.08050 + A4 2.09379 0.00005 0.00056 -0.00031 0.00025 2.09404 + A5 2.09548 -0.00003 -0.00018 0.00006 -0.00012 2.09535 + A6 2.09391 -0.00003 -0.00038 0.00025 -0.00013 2.09378 + A7 2.11143 0.00023 -0.00015 -0.00003 -0.00018 2.11125 + A8 2.11112 -0.00002 -0.00073 0.00051 -0.00022 2.11090 + A9 2.06063 -0.00021 0.00088 -0.00048 0.00040 2.06102 + A10 2.04941 -0.00012 -0.00077 0.00073 -0.00002 2.04938 + A11 2.11014 -0.00101 0.00155 -0.00161 -0.00007 2.11007 + A12 2.12357 0.00114 -0.00078 0.00088 0.00009 2.12367 + A13 2.14620 -0.00016 0.00122 -0.00092 0.00030 2.14651 + A14 2.03903 0.00049 -0.00046 0.00048 -0.00002 2.03901 + A15 2.09784 -0.00032 -0.00080 0.00051 -0.00033 2.09751 + A16 2.06612 0.00002 -0.00032 -0.00008 -0.00039 2.06572 + A17 2.09545 -0.00006 0.00201 -0.00179 0.00020 2.09565 + A18 2.12158 0.00004 -0.00165 0.00187 0.00020 2.12177 + A19 1.63913 -0.00094 -0.00152 0.00152 0.00149 1.64063 + A20 1.71422 -0.00215 0.01852 0.00099 0.01853 1.73275 + A21 0.90559 0.00078 0.00492 0.00310 0.00791 0.91350 + A22 1.99341 0.00085 -0.00074 0.00038 -0.00036 1.99305 + A23 2.07516 -0.00053 -0.00011 -0.00009 -0.00020 2.07496 + A24 2.21460 -0.00033 0.00084 -0.00028 0.00056 2.21517 + A25 2.19593 -0.00100 0.00062 0.00032 0.00099 2.19693 + A26 1.95837 0.00049 -0.00123 0.00178 0.00060 1.95897 + A27 2.12848 0.00050 0.00021 -0.00181 -0.00155 2.12693 + A28 2.07715 0.00046 -0.00033 0.00026 -0.00007 2.07708 + A29 2.13883 -0.00144 -0.00095 -0.00264 -0.00359 2.13525 + A30 2.06715 0.00098 0.00124 0.00241 0.00365 2.07081 + A31 2.12000 0.00002 -0.00108 0.00074 -0.00033 2.11967 + A32 2.07681 0.00007 0.00104 -0.00062 0.00041 2.07722 + A33 2.08636 -0.00008 0.00003 -0.00012 -0.00009 2.08628 + A34 2.09538 0.00005 0.00008 0.00011 0.00019 2.09558 + A35 2.09306 -0.00001 -0.00022 0.00035 0.00013 2.09320 + A36 2.09470 -0.00003 0.00014 -0.00047 -0.00033 2.09437 + A37 2.09883 -0.00000 -0.00009 -0.00011 -0.00021 2.09863 + A38 2.08515 0.00009 0.00015 0.00010 0.00025 2.08540 + A39 2.09917 -0.00009 -0.00005 -0.00001 -0.00005 2.09911 + A40 2.09852 0.00000 -0.00009 -0.00003 -0.00012 2.09840 + A41 2.08863 -0.00001 0.00003 0.00005 0.00008 2.08871 + A42 2.09603 0.00000 0.00006 -0.00002 0.00004 2.09607 + A43 2.09510 0.00002 0.00005 0.00011 0.00016 2.09525 + A44 2.08907 0.00000 -0.00009 0.00006 -0.00003 2.08904 + A45 2.09901 -0.00003 0.00004 -0.00017 -0.00013 2.09888 + A46 2.09206 0.00001 0.00003 0.00004 0.00006 2.09213 + A47 2.09466 0.00000 0.00009 0.00003 0.00013 2.09479 + A48 2.09645 -0.00001 -0.00012 -0.00007 -0.00019 2.09626 + A49 2.09156 -0.00004 0.00007 -0.00009 -0.00003 2.09153 + A50 2.09817 -0.00000 0.00008 -0.00013 -0.00005 2.09812 + A51 2.09342 0.00005 -0.00015 0.00023 0.00008 2.09350 + A52 2.09125 0.00018 0.00022 0.00032 0.00054 2.09179 + A53 2.08331 -0.00014 -0.00439 -0.00002 -0.00442 2.07889 + A54 2.10829 -0.00004 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1.86127 + D132 -2.28955 -0.00008 -0.03836 -0.01032 -0.04868 -2.33823 + D133 -0.18470 -0.00023 -0.03692 -0.00992 -0.04684 -0.23153 + D134 -1.24550 0.00003 -0.03951 -0.00111 -0.04062 -1.28612 + D135 0.83914 0.00010 -0.03967 -0.00190 -0.04157 0.79756 + D136 2.94399 -0.00004 -0.03823 -0.00150 -0.03972 2.90426 + Item Value Threshold Converged? + Maximum Force 0.006202 0.000450 NO + RMS Force 0.000485 0.000300 NO + Maximum Displacement 0.324740 0.001800 NO + RMS Displacement 0.064028 0.001200 NO + Predicted change in Energy=-1.466316D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.124768 -1.119391 2.548142 + 2 6 0 2.185947 -1.943593 2.905298 + 3 6 0 3.040065 -2.436837 1.928921 + 4 6 0 2.850058 -2.121897 0.583542 + 5 6 0 1.786418 -1.288816 0.266188 + 6 6 0 0.918956 -0.779158 1.216480 + 7 1 0 0.454830 -0.726003 3.304213 + 8 1 0 2.348183 -2.199543 3.946203 + 9 1 0 3.870925 -3.081923 2.189524 + 10 1 0 0.102197 -0.124127 0.944360 + 11 53 0 1.502478 -0.832233 -1.803106 + 12 6 0 3.770044 -2.687410 -0.489050 + 13 8 0 3.446239 -2.366124 -1.675267 + 14 8 0 4.721768 -3.390244 -0.146513 + 15 6 0 -0.069528 0.531286 -1.438849 + 16 6 0 -1.357952 0.214693 -1.267364 + 17 6 0 -2.323990 1.289144 -0.921465 + 18 6 0 -3.523231 1.443370 -1.620286 + 19 6 0 -2.024067 2.156345 0.130113 + 20 6 0 -4.399181 2.465684 -1.281442 + 21 1 0 -3.765882 0.768866 -2.434191 + 22 6 0 -2.906157 3.175340 0.470568 + 23 1 0 -1.101903 2.023187 0.685452 + 24 6 0 -4.094127 3.332364 -0.234607 + 25 1 0 -5.323816 2.586002 -1.835149 + 26 1 0 -2.665351 3.842551 1.290910 + 27 1 0 -4.783746 4.126056 0.031249 + 28 6 0 -4.578866 -1.804130 -0.699382 + 29 6 0 -3.293468 -1.498110 -0.265070 + 30 6 0 -3.054102 -1.272198 1.089774 + 31 6 0 -4.105719 -1.326895 1.992768 + 32 6 0 -5.404842 -1.629688 1.574368 + 33 6 0 -5.620571 -1.877284 0.219249 + 34 1 0 -4.772467 -1.976763 -1.752257 + 35 1 0 -2.052240 -1.049747 1.439587 + 36 1 0 -3.912621 -1.139295 3.044470 + 37 1 0 -6.619743 -2.118434 -0.129553 + 38 16 0 -1.962832 -1.448395 -1.455473 + 39 1 0 0.274697 1.564361 -1.429939 + 40 6 0 -6.538499 -1.665811 2.561739 + 41 1 0 -6.896874 -0.652414 2.770685 + 42 1 0 -7.381036 -2.245488 2.178556 + 43 1 0 -6.219969 -2.102020 3.511815 + 44 16 0 1.751182 3.700788 -1.594173 + 45 6 0 2.181259 2.992536 -0.031924 + 46 6 0 3.295817 2.147890 0.119366 + 47 6 0 1.442086 3.255513 1.136560 + 48 6 0 3.663836 1.629764 1.357373 + 49 1 0 3.890035 1.899815 -0.754985 + 50 6 0 1.812872 2.732830 2.370729 + 51 1 0 0.565486 3.892779 1.070887 + 52 6 0 2.937394 1.916725 2.513132 + 53 1 0 4.534975 0.982340 1.421086 + 54 1 0 1.210898 2.966975 3.245694 + 55 6 0 3.338401 1.367861 3.857273 + 56 1 0 3.775234 2.148846 4.489657 + 57 1 0 2.476932 0.962222 4.395685 + 58 1 0 4.080568 0.572011 3.756334 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1247837 0.0721661 0.0650962 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5048.0255984448 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5047.9694420262 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5047.9603482095 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.00D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 8.99D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999901 -0.012930 -0.000254 0.005519 Ang= -1.61 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72678252. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.53D-14 for 4916. + Iteration 1 A*A^-1 deviation from orthogonality is 7.28D-15 for 4916 4765. + Iteration 1 A^-1*A deviation from unit magnitude is 3.53D-14 for 4916. + Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3560 1591. + Error on total polarization charges = 0.06397 + SCF Done: E(RwB97XD) = -8986.06370025 A.U. after 16 cycles + NFock= 16 Conv=0.49D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000450363 0.000129564 0.000248018 + 2 6 -0.000036374 -0.000023532 -0.000012477 + 3 6 0.000304482 0.000189148 -0.000009649 + 4 6 -0.000318608 0.000031910 -0.000057841 + 5 6 -0.000937233 -0.000003470 -0.000541095 + 6 6 -0.000080293 0.000174997 0.000135213 + 7 1 -0.000007385 0.000069089 0.000005183 + 8 1 -0.000036761 -0.000008663 -0.000005708 + 9 1 0.000054531 -0.000060019 -0.000108960 + 10 1 0.000226476 0.000336295 0.000033524 + 11 53 0.000683737 0.000625730 0.000246553 + 12 6 0.000104194 0.000362592 -0.000333057 + 13 8 0.000267471 -0.000764794 0.000245692 + 14 8 -0.000075285 -0.000067212 0.000008964 + 15 6 -0.000236089 -0.000100157 0.000678682 + 16 6 -0.000040612 0.000262377 0.000019110 + 17 6 -0.000087161 -0.000076677 0.000015849 + 18 6 -0.000015802 0.000121078 -0.000038282 + 19 6 -0.000053977 -0.000013260 -0.000187247 + 20 6 -0.000051007 -0.000049731 0.000020775 + 21 1 -0.000004930 0.000000648 0.000030687 + 22 6 0.000016806 -0.000000010 0.000005184 + 23 1 0.000090359 0.000045278 0.000048817 + 24 6 0.000005558 0.000010465 0.000011951 + 25 1 0.000010054 0.000006942 -0.000001058 + 26 1 0.000010060 0.000004557 0.000023831 + 27 1 -0.000000670 0.000003934 0.000012219 + 28 6 0.000038805 0.000129743 -0.000065091 + 29 6 -0.000256916 -0.000031125 -0.000085018 + 30 6 -0.000024960 0.000008465 -0.000013633 + 31 6 0.000009328 0.000143077 -0.000079641 + 32 6 -0.000034844 -0.000183684 0.000133144 + 33 6 0.000046287 0.000067749 0.000007582 + 34 1 -0.000005588 0.000011792 -0.000028888 + 35 1 0.000239637 -0.000020821 -0.000221285 + 36 1 0.000009711 -0.000076801 0.000044528 + 37 1 -0.000019751 -0.000076920 0.000017903 + 38 16 0.000343815 -0.000391761 0.000016658 + 39 1 -0.000167411 -0.000255223 -0.000255635 + 40 6 -0.000018041 -0.000048246 0.000167464 + 41 1 -0.000023869 0.000070545 -0.000044151 + 42 1 0.000047319 0.000076022 -0.000038304 + 43 1 -0.000019769 0.000028927 -0.000022353 + 44 16 -0.000621769 0.000022518 0.000339194 + 45 6 0.001266191 -0.000523878 -0.000251425 + 46 6 -0.000173346 0.000024862 -0.000397819 + 47 6 0.000026397 -0.000192386 0.000166481 + 48 6 -0.000294607 0.000219590 0.000294367 + 49 1 0.000067343 0.000076665 0.000036526 + 50 6 -0.000363195 0.000218943 -0.000115787 + 51 1 -0.000006198 0.000021936 0.000124647 + 52 6 -0.000377348 -0.000890441 -0.000249830 + 53 1 -0.000068485 -0.000029518 0.000020522 + 54 1 -0.000063854 0.000028231 -0.000015823 + 55 6 0.000407538 0.000437138 0.000259462 + 56 1 0.000136582 0.000073399 -0.000004062 + 57 1 -0.000095952 -0.000134133 -0.000049338 + 58 1 -0.000244951 -0.000011743 -0.000185273 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001266191 RMS 0.000240075 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004825350 RMS 0.000413991 + Search for a local minimum. + Step number 62 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 47 50 51 52 53 + 54 55 56 57 58 + 59 60 61 62 + DE= -1.30D-04 DEPred=-1.47D-05 R= 8.84D+00 + TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.1041D+00 4.9173D-01 + Trust test= 8.84D+00 RLast= 1.64D-01 DXMaxT set to 6.57D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 + ITU= -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 + ITU= 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 + ITU= 0 0 + Eigenvalues --- 0.00004 0.00072 0.00254 0.00366 0.00614 + Eigenvalues --- 0.00789 0.00921 0.01038 0.01304 0.01613 + Eigenvalues --- 0.01635 0.01716 0.01751 0.01774 0.01783 + Eigenvalues --- 0.01786 0.01805 0.01836 0.01842 0.01913 + Eigenvalues --- 0.01966 0.02099 0.02106 0.02150 0.02215 + Eigenvalues --- 0.02252 0.02285 0.02333 0.02366 0.02398 + Eigenvalues --- 0.02442 0.02525 0.02556 0.02579 0.02616 + Eigenvalues --- 0.02645 0.02717 0.02752 0.02775 0.02809 + Eigenvalues --- 0.02870 0.02914 0.02924 0.02933 0.03200 + Eigenvalues --- 0.03537 0.03747 0.04216 0.05403 0.05613 + Eigenvalues --- 0.05645 0.05772 0.05916 0.06479 0.07269 + Eigenvalues --- 0.10252 0.10336 0.10743 0.11069 0.11240 + Eigenvalues --- 0.11340 0.11361 0.11380 0.11548 0.11777 + Eigenvalues --- 0.11802 0.11856 0.12040 0.12093 0.12137 + Eigenvalues --- 0.12199 0.12220 0.12387 0.12561 0.12593 + Eigenvalues --- 0.12717 0.12960 0.14162 0.14275 0.14377 + Eigenvalues --- 0.14532 0.14753 0.15141 0.15903 0.16956 + Eigenvalues --- 0.17185 0.17479 0.18052 0.18270 0.18776 + Eigenvalues --- 0.18946 0.19158 0.19335 0.19371 0.19410 + Eigenvalues --- 0.19522 0.19565 0.19797 0.19886 0.21024 + Eigenvalues --- 0.21184 0.21436 0.23244 0.23346 0.24589 + Eigenvalues --- 0.25379 0.25924 0.27091 0.27965 0.28737 + Eigenvalues --- 0.29366 0.31142 0.31755 0.32409 0.33241 + Eigenvalues --- 0.33581 0.33774 0.34070 0.34179 0.34610 + Eigenvalues --- 0.34665 0.35011 0.35555 0.35714 0.35758 + Eigenvalues --- 0.35813 0.35983 0.36019 0.36024 0.36051 + Eigenvalues --- 0.36096 0.36148 0.36198 0.36217 0.36274 + Eigenvalues --- 0.36331 0.36462 0.36661 0.37333 0.37940 + Eigenvalues --- 0.38904 0.39932 0.41496 0.41824 0.42082 + Eigenvalues --- 0.42291 0.42336 0.42902 0.43411 0.45220 + Eigenvalues --- 0.47008 0.47141 0.47404 0.47713 0.47829 + Eigenvalues --- 0.48006 0.48100 0.48792 0.50702 0.51426 + Eigenvalues --- 0.51652 0.51834 0.54712 0.62201 0.67265 + Eigenvalues --- 0.77880 0.88009 1.32649 + Eigenvalue 1 is 3.65D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 -0.41571 -0.41109 -0.40784 -0.40566 -0.40321 + D104 R14 D133 D131 D132 + 1 -0.40104 0.02878 0.01774 0.01724 0.01670 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 + RFO step: Lambda=-1.30573524D-04. + DidBck=F Rises=F RFO-DIIS coefs: 1.93852 0.29020 0.79617 -0.78818 -1.17887 + RFO-DIIS coefs: 0.01073 0.24407 -0.43418 0.63334 -0.51178 + Iteration 1 RMS(Cart)= 0.08355253 RMS(Int)= 0.00120055 + Iteration 2 RMS(Cart)= 0.00223209 RMS(Int)= 0.00002222 + Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00002217 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002217 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62731 -0.00013 0.00046 -0.00041 0.00005 2.62735 + R2 2.62627 0.00017 -0.00041 0.00022 -0.00019 2.62608 + R3 2.04860 0.00005 0.00013 0.00000 0.00013 2.04874 + R4 2.62265 -0.00003 -0.00062 0.00000 -0.00062 2.62203 + R5 2.04869 -0.00001 -0.00007 0.00000 -0.00007 2.04862 + R6 2.63570 0.00001 0.00038 -0.00023 0.00015 2.63585 + R7 2.04787 0.00005 -0.00006 0.00002 -0.00004 2.04783 + R8 2.62262 0.00048 -0.00044 0.00058 0.00015 2.62277 + R9 2.87626 0.00045 -0.00041 -0.00005 -0.00046 2.87580 + R10 2.61527 0.00056 -0.00012 0.00055 0.00044 2.61571 + R11 4.04024 -0.00043 0.00304 -0.00161 0.00143 4.04167 + R12 2.04424 0.00016 -0.00022 0.00006 -0.00015 2.04408 + R13 3.99223 -0.00022 -0.00266 0.00122 -0.00144 3.99080 + R14 8.58813 -0.00077 -0.01635 -0.02627 -0.04262 8.54551 + R15 2.40165 -0.00048 0.00079 -0.00062 0.00018 2.40183 + R16 2.32758 0.00002 -0.00049 0.00037 -0.00012 2.32745 + R17 2.52805 -0.00028 0.00047 -0.00033 0.00014 2.52819 + R18 2.05782 -0.00026 0.00018 -0.00025 -0.00007 2.05775 + R19 2.80758 0.00006 0.00011 -0.00007 0.00004 2.80761 + R20 3.36304 0.00000 -0.00197 0.00036 -0.00161 3.36143 + R21 2.63907 0.00007 -0.00018 0.00009 -0.00009 2.63899 + R22 2.63737 -0.00001 0.00059 -0.00025 0.00034 2.63772 + R23 2.62341 -0.00001 -0.00012 0.00001 -0.00011 2.62329 + R24 2.04953 -0.00002 -0.00004 -0.00001 -0.00005 2.04948 + R25 2.62688 -0.00000 -0.00014 0.00005 -0.00010 2.62679 + R26 2.04974 0.00008 -0.00007 -0.00001 -0.00008 2.04965 + R27 2.63212 0.00002 -0.00011 0.00008 -0.00003 2.63209 + R28 2.04930 -0.00001 0.00001 -0.00001 0.00000 2.04930 + R29 2.62747 -0.00001 0.00005 -0.00006 -0.00000 2.62746 + R30 2.04939 0.00002 -0.00007 0.00006 -0.00001 2.04938 + R31 2.04946 0.00001 0.00001 0.00001 0.00002 2.04948 + R32 2.62837 -0.00006 0.00031 -0.00031 -0.00000 2.62836 + R33 2.62827 0.00008 -0.00034 0.00018 -0.00016 2.62811 + R34 2.04914 0.00003 0.00004 0.00006 0.00009 2.04923 + R35 2.63475 -0.00020 -0.00041 -0.00005 -0.00046 2.63429 + R36 3.37522 -0.00017 -0.00179 0.00053 -0.00126 3.37396 + R37 2.62140 0.00002 0.00012 -0.00013 -0.00001 2.62140 + R38 2.04892 0.00018 -0.00034 0.00035 0.00001 2.04893 + R39 2.64188 0.00006 -0.00023 0.00013 -0.00011 2.64177 + R40 2.05151 0.00003 -0.00009 0.00006 -0.00003 2.05148 + R41 2.63492 0.00013 -0.00001 0.00009 0.00008 2.63501 + R42 2.84175 0.00008 0.00000 0.00021 0.00021 2.84196 + R43 2.05117 0.00001 0.00000 0.00005 0.00005 2.05122 + R44 2.06928 0.00006 -0.00053 0.00026 -0.00027 2.06902 + R45 2.06381 -0.00005 0.00041 -0.00012 0.00029 2.06410 + R46 2.06524 -0.00004 0.00022 -0.00018 0.00004 2.06528 + R47 3.34177 0.00002 0.00028 -0.00065 -0.00037 3.34141 + R48 2.65811 -0.00027 0.00025 -0.00100 -0.00075 2.65736 + R49 2.65968 0.00016 0.00035 0.00057 0.00092 2.66060 + R50 2.62974 0.00018 -0.00012 0.00048 0.00036 2.63011 + R51 2.05201 -0.00005 0.00003 -0.00006 -0.00003 2.05198 + R52 2.62791 -0.00035 0.00068 -0.00087 -0.00020 2.62771 + R53 2.05177 0.00001 -0.00001 0.00008 0.00006 2.05183 + R54 2.63605 -0.00019 0.00084 -0.00089 -0.00005 2.63599 + R55 2.05459 -0.00001 0.00006 0.00003 0.00009 2.05468 + R56 2.63944 0.00010 -0.00010 0.00063 0.00053 2.63997 + R57 2.05517 0.00003 -0.00003 0.00003 0.00000 2.05517 + R58 2.84639 -0.00005 0.00033 -0.00014 0.00019 2.84658 + R59 2.07067 0.00013 0.00010 0.00016 0.00025 2.07092 + R60 2.06712 0.00005 -0.00038 -0.00016 -0.00054 2.06658 + R61 2.06524 -0.00007 -0.00006 0.00007 0.00001 2.06524 + A1 2.09938 -0.00004 -0.00050 0.00054 0.00003 2.09941 + A2 2.10324 0.00006 0.00004 0.00008 0.00012 2.10337 + A3 2.08050 -0.00002 0.00050 -0.00063 -0.00014 2.08037 + A4 2.09404 0.00002 0.00053 -0.00050 0.00003 2.09407 + A5 2.09535 -0.00002 0.00002 0.00010 0.00012 2.09547 + A6 2.09378 0.00000 -0.00055 0.00040 -0.00015 2.09363 + A7 2.11125 0.00030 0.00010 0.00016 0.00026 2.11151 + A8 2.11090 -0.00002 -0.00064 0.00051 -0.00013 2.11077 + A9 2.06102 -0.00028 0.00054 -0.00067 -0.00013 2.06089 + A10 2.04938 -0.00016 -0.00088 0.00072 -0.00015 2.04923 + A11 2.11007 -0.00120 0.00071 -0.00236 -0.00165 2.10843 + A12 2.12367 0.00136 0.00014 0.00164 0.00179 2.12546 + A13 2.14651 -0.00023 0.00106 -0.00119 -0.00015 2.14636 + A14 2.03901 0.00050 0.00129 -0.00161 -0.00035 2.03866 + A15 2.09751 -0.00027 -0.00252 0.00291 0.00037 2.09789 + A16 2.06572 0.00010 -0.00024 0.00026 0.00001 2.06574 + A17 2.09565 -0.00015 0.00156 -0.00121 0.00035 2.09600 + A18 2.12177 0.00004 -0.00126 0.00091 -0.00035 2.12142 + A19 1.64063 -0.00113 0.00468 -0.00281 0.00190 1.64253 + A20 1.73275 -0.00208 0.00316 -0.00266 0.00058 1.73333 + A21 0.91350 0.00053 -0.00099 -0.00067 -0.00143 0.91207 + A22 1.99305 0.00107 -0.00020 0.00066 0.00046 1.99351 + A23 2.07496 -0.00053 0.00006 -0.00028 -0.00023 2.07473 + A24 2.21517 -0.00054 0.00015 -0.00038 -0.00023 2.21494 + A25 2.19693 -0.00061 0.00196 -0.00061 0.00131 2.19823 + A26 1.95897 0.00020 0.00143 -0.00132 0.00006 1.95903 + A27 2.12693 0.00040 -0.00317 0.00186 -0.00137 2.12556 + A28 2.07708 0.00037 -0.00167 0.00120 -0.00047 2.07660 + A29 2.13525 -0.00072 -0.00111 -0.00091 -0.00202 2.13323 + A30 2.07081 0.00035 0.00275 -0.00025 0.00250 2.07331 + A31 2.11967 0.00012 -0.00050 0.00093 0.00042 2.12009 + A32 2.07722 -0.00005 0.00049 -0.00077 -0.00028 2.07695 + A33 2.08628 -0.00006 -0.00000 -0.00017 -0.00017 2.08610 + A34 2.09558 0.00003 0.00020 -0.00005 0.00015 2.09572 + A35 2.09320 -0.00001 -0.00010 0.00006 -0.00004 2.09315 + A36 2.09437 -0.00001 -0.00009 -0.00001 -0.00009 2.09428 + A37 2.09863 0.00004 -0.00028 0.00032 0.00005 2.09867 + A38 2.08540 0.00006 -0.00024 0.00008 -0.00016 2.08524 + A39 2.09911 -0.00010 0.00054 -0.00042 0.00012 2.09924 + A40 2.09840 0.00000 -0.00018 0.00015 -0.00003 2.09837 + A41 2.08871 0.00001 0.00019 -0.00003 0.00015 2.08886 + A42 2.09607 -0.00001 -0.00001 -0.00011 -0.00012 2.09595 + A43 2.09525 0.00000 0.00010 -0.00014 -0.00004 2.09521 + A44 2.08904 -0.00001 -0.00008 -0.00002 -0.00011 2.08893 + A45 2.09888 0.00000 -0.00001 0.00016 0.00015 2.09903 + A46 2.09213 -0.00001 0.00016 -0.00010 0.00005 2.09218 + A47 2.09479 0.00001 0.00014 0.00003 0.00017 2.09496 + A48 2.09626 -0.00000 -0.00029 0.00007 -0.00022 2.09605 + A49 2.09153 -0.00015 0.00045 -0.00063 -0.00018 2.09135 + A50 2.09812 0.00007 -0.00009 0.00033 0.00024 2.09836 + A51 2.09350 0.00008 -0.00037 0.00029 -0.00007 2.09342 + A52 2.09179 0.00017 0.00003 0.00038 0.00040 2.09219 + A53 2.07889 0.00057 -0.00589 0.00263 -0.00327 2.07562 + A54 2.11208 -0.00073 0.00578 -0.00292 0.00286 2.11494 + A55 2.08980 0.00003 -0.00059 0.00023 -0.00037 2.08943 + A56 2.10064 -0.00028 0.00144 -0.00171 -0.00027 2.10036 + A57 2.09274 0.00025 -0.00085 0.00148 0.00062 2.09336 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-0.00203 -0.03531 0.76226 + D136 2.90426 -0.00008 -0.02847 -0.00564 -0.03411 2.87015 + Item Value Threshold Converged? + Maximum Force 0.004825 0.000450 NO + RMS Force 0.000414 0.000300 NO + Maximum Displacement 0.326653 0.001800 NO + RMS Displacement 0.084516 0.001200 NO + Predicted change in Energy=-1.276536D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.121977 -1.158152 2.539980 + 2 6 0 2.173026 -2.005316 2.872612 + 3 6 0 3.016723 -2.485718 1.881352 + 4 6 0 2.826710 -2.135160 0.544730 + 5 6 0 1.771928 -1.282044 0.251620 + 6 6 0 0.914318 -0.784773 1.217624 + 7 1 0 0.460454 -0.773852 3.308140 + 8 1 0 2.335830 -2.288720 3.906251 + 9 1 0 3.839615 -3.148147 2.122942 + 10 1 0 0.102751 -0.116176 0.963905 + 11 53 0 1.478500 -0.783040 -1.807309 + 12 6 0 3.737168 -2.686969 -0.542683 + 13 8 0 3.422987 -2.324115 -1.719564 + 14 8 0 4.674538 -3.417562 -0.219421 + 15 6 0 -0.088032 0.576862 -1.411705 + 16 6 0 -1.376638 0.261730 -1.238327 + 17 6 0 -2.334891 1.332226 -0.859952 + 18 6 0 -3.546504 1.497900 -1.534293 + 19 6 0 -2.016620 2.181227 0.201279 + 20 6 0 -4.416765 2.513298 -1.161900 + 21 1 0 -3.803860 0.837049 -2.354818 + 22 6 0 -2.892530 3.193909 0.574718 + 23 1 0 -1.084743 2.038804 0.737696 + 24 6 0 -4.093296 3.361878 -0.105826 + 25 1 0 -5.351615 2.642198 -1.696185 + 26 1 0 -2.636917 3.847285 1.401683 + 27 1 0 -4.778400 4.150174 0.186491 + 28 6 0 -4.596567 -1.821063 -0.733232 + 29 6 0 -3.329135 -1.463402 -0.285781 + 30 6 0 -3.118455 -1.202598 1.067307 + 31 6 0 -4.181830 -1.274661 1.955182 + 32 6 0 -5.463144 -1.630540 1.524034 + 33 6 0 -5.649293 -1.911704 0.171035 + 34 1 0 -4.768313 -2.018980 -1.785501 + 35 1 0 -2.130646 -0.936496 1.426491 + 36 1 0 -4.011916 -1.058317 3.005346 + 37 1 0 -6.634454 -2.192442 -0.187936 + 38 16 0 -1.986269 -1.394511 -1.460386 + 39 1 0 0.258398 1.608906 -1.387072 + 40 6 0 -6.609695 -1.689805 2.495441 + 41 1 0 -7.027796 -0.690996 2.657702 + 42 1 0 -7.411945 -2.331441 2.124282 + 43 1 0 -6.283229 -2.069678 3.466804 + 44 16 0 1.732593 3.722222 -1.511735 + 45 6 0 2.231596 2.950171 -0.001287 + 46 6 0 3.366669 2.123516 0.074170 + 47 6 0 1.526775 3.143551 1.202079 + 48 6 0 3.786254 1.557374 1.274386 + 49 1 0 3.935782 1.927747 -0.829644 + 50 6 0 1.951277 2.576452 2.398641 + 51 1 0 0.635481 3.763592 1.193868 + 52 6 0 3.096492 1.779246 2.466347 + 53 1 0 4.671365 0.925902 1.279229 + 54 1 0 1.375932 2.758793 3.303347 + 55 6 0 3.557208 1.185160 3.771675 + 56 1 0 4.033275 1.942538 4.404683 + 57 1 0 2.719333 0.771530 4.339839 + 58 1 0 4.285366 0.386324 3.610321 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1269555 0.0716629 0.0646204 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5051.3411433093 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5051.2847876607 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5051.2756946796 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.04D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.10D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999915 -0.011533 -0.003957 0.004675 Ang= -1.50 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72235947. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1023. + Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3017 343. + Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 1023. + Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 4905 4716. + Error on total polarization charges = 0.06417 + SCF Done: E(RwB97XD) = -8986.06371864 A.U. after 16 cycles + NFock= 16 Conv=0.77D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000380382 0.000006934 0.000388749 + 2 6 -0.000125806 0.000178804 0.000050385 + 3 6 0.000375869 0.000170160 -0.000134811 + 4 6 -0.000422561 -0.000010554 0.000231757 + 5 6 -0.001145408 -0.000054196 -0.000529831 + 6 6 -0.000145736 0.000074064 -0.000268594 + 7 1 0.000009605 0.000038642 -0.000000093 + 8 1 -0.000041536 0.000005434 0.000019228 + 9 1 0.000064480 -0.000048208 -0.000120265 + 10 1 0.000182779 0.000476522 0.000057114 + 11 53 0.000997821 0.000393942 0.000109865 + 12 6 0.000184633 0.000616604 -0.000855183 + 13 8 -0.000034158 -0.000702125 0.000478713 + 14 8 0.000087659 -0.000249470 0.000100233 + 15 6 -0.000389756 -0.000028630 0.000750431 + 16 6 0.000002244 0.000193818 0.000130333 + 17 6 -0.000180989 -0.000035579 -0.000089495 + 18 6 0.000007696 0.000179412 -0.000066587 + 19 6 -0.000014488 0.000025945 -0.000444081 + 20 6 -0.000084401 -0.000071054 0.000043694 + 21 1 -0.000006940 0.000010965 -0.000012663 + 22 6 0.000006544 -0.000066804 -0.000003294 + 23 1 0.000028258 0.000028496 0.000108636 + 24 6 0.000017771 0.000033578 0.000005429 + 25 1 0.000017680 0.000000630 -0.000022499 + 26 1 -0.000010004 0.000008292 0.000041571 + 27 1 -0.000017918 -0.000002909 0.000000163 + 28 6 0.000055183 0.000299314 -0.000075365 + 29 6 -0.000270057 -0.000183059 -0.000117091 + 30 6 -0.000024714 0.000002156 0.000033873 + 31 6 0.000033699 0.000197198 -0.000079950 + 32 6 -0.000056933 -0.000344148 0.000233260 + 33 6 0.000000236 0.000118318 0.000046619 + 34 1 -0.000019907 -0.000017315 -0.000047134 + 35 1 0.000364821 -0.000146169 -0.000096875 + 36 1 0.000021819 -0.000139710 0.000071558 + 37 1 -0.000026286 -0.000157502 0.000043095 + 38 16 0.000313059 -0.000381862 0.000108792 + 39 1 0.000031499 -0.000263536 -0.000129957 + 40 6 -0.000009238 -0.000194830 0.000231895 + 41 1 -0.000042466 0.000159802 -0.000081663 + 42 1 0.000082701 0.000174448 -0.000077670 + 43 1 -0.000037817 0.000096093 -0.000049583 + 44 16 -0.000300928 -0.000012298 0.000117916 + 45 6 0.000916258 0.000046597 0.000203773 + 46 6 -0.000229518 -0.000122879 -0.000424110 + 47 6 0.000192527 -0.000265043 -0.000004415 + 48 6 -0.000129049 0.000089970 0.000386581 + 49 1 0.000043773 0.000050323 0.000039007 + 50 6 -0.000177003 0.000003416 -0.000085959 + 51 1 0.000069214 0.000009191 0.000181679 + 52 6 -0.000640448 -0.000560549 -0.000232957 + 53 1 -0.000072821 -0.000001655 0.000022561 + 54 1 -0.000095228 0.000041199 -0.000040422 + 55 6 0.000568091 0.000461957 0.000131404 + 56 1 0.000161973 0.000061382 -0.000058427 + 57 1 -0.000191553 -0.000153946 -0.000068828 + 58 1 -0.000274607 -0.000039578 -0.000150513 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001145408 RMS 0.000254807 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003931173 RMS 0.000405596 + Search for a local minimum. + Step number 63 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 50 51 52 53 54 + 55 56 57 58 59 + 60 61 62 63 + DE= -1.84D-05 DEPred=-1.28D-05 R= 1.44D+00 + TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.1041D+00 5.1411D-01 + Trust test= 1.44D+00 RLast= 1.71D-01 DXMaxT set to 6.57D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 -1 1 0 + ITU= 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 + ITU= 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 + ITU= 0 0 0 + Eigenvalues --- 0.00004 0.00069 0.00254 0.00400 0.00629 + Eigenvalues --- 0.00683 0.00905 0.01001 0.01342 0.01593 + Eigenvalues --- 0.01626 0.01712 0.01762 0.01772 0.01783 + Eigenvalues --- 0.01794 0.01804 0.01833 0.01849 0.01922 + Eigenvalues --- 0.01977 0.02098 0.02122 0.02152 0.02205 + Eigenvalues --- 0.02274 0.02289 0.02334 0.02374 0.02400 + Eigenvalues --- 0.02443 0.02530 0.02565 0.02604 0.02626 + Eigenvalues --- 0.02639 0.02718 0.02752 0.02772 0.02863 + Eigenvalues --- 0.02895 0.02926 0.02935 0.03019 0.03212 + Eigenvalues --- 0.03635 0.03811 0.04125 0.05385 0.05609 + Eigenvalues --- 0.05648 0.05771 0.05865 0.06699 0.07412 + Eigenvalues --- 0.10288 0.10336 0.10744 0.11072 0.11227 + Eigenvalues --- 0.11342 0.11362 0.11386 0.11548 0.11782 + Eigenvalues --- 0.11805 0.11867 0.12044 0.12094 0.12133 + Eigenvalues --- 0.12198 0.12220 0.12400 0.12560 0.12593 + Eigenvalues --- 0.12716 0.12968 0.14168 0.14278 0.14383 + Eigenvalues --- 0.14529 0.14760 0.15124 0.15966 0.16981 + Eigenvalues --- 0.17188 0.17493 0.18042 0.18273 0.18825 + Eigenvalues --- 0.18928 0.19116 0.19328 0.19362 0.19392 + Eigenvalues --- 0.19522 0.19556 0.19735 0.19878 0.20760 + Eigenvalues --- 0.20975 0.21548 0.22723 0.23733 0.24257 + Eigenvalues --- 0.25734 0.26363 0.27097 0.27865 0.28782 + Eigenvalues --- 0.29307 0.31008 0.31693 0.32419 0.33137 + Eigenvalues --- 0.33448 0.33767 0.34014 0.34178 0.34610 + Eigenvalues --- 0.34661 0.34881 0.35560 0.35714 0.35759 + Eigenvalues --- 0.35817 0.35993 0.36019 0.36026 0.36069 + Eigenvalues --- 0.36096 0.36155 0.36194 0.36234 0.36273 + Eigenvalues --- 0.36318 0.36452 0.36668 0.37370 0.37391 + Eigenvalues --- 0.38917 0.39800 0.41791 0.41871 0.42154 + Eigenvalues --- 0.42297 0.42342 0.42678 0.43847 0.45060 + Eigenvalues --- 0.47018 0.47152 0.47228 0.47783 0.47844 + Eigenvalues --- 0.48013 0.48078 0.48715 0.50690 0.51353 + Eigenvalues --- 0.51668 0.51840 0.55465 0.61936 0.66622 + Eigenvalues --- 0.77650 0.85808 1.27834 + Eigenvalue 1 is 3.68D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 0.41564 0.41174 0.40733 0.40559 0.40343 + D104 R14 D133 D131 D132 + 1 0.40168 -0.03009 -0.01259 -0.01182 -0.01107 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 + RFO step: Lambda=-1.38863989D-04. + DidBck=T Rises=F RFO-DIIS coefs: 0.70629 0.25450 1.13010 -2.00000 1.87231 + RFO-DIIS coefs: -1.20549 0.67928 -0.14462 -0.74216 0.44979 + Iteration 1 RMS(Cart)= 0.02488026 RMS(Int)= 0.00010803 + Iteration 2 RMS(Cart)= 0.00020033 RMS(Int)= 0.00002154 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002154 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62735 -0.00016 0.00013 -0.00034 -0.00021 2.62714 + R2 2.62608 0.00030 -0.00004 0.00008 0.00004 2.62612 + R3 2.04874 0.00002 -0.00005 0.00006 0.00001 2.04875 + R4 2.62203 0.00019 0.00016 0.00003 0.00018 2.62221 + R5 2.04862 0.00001 0.00001 0.00000 0.00001 2.04863 + R6 2.63585 -0.00007 -0.00001 -0.00006 -0.00007 2.63577 + R7 2.04783 0.00004 0.00001 0.00001 0.00002 2.04785 + R8 2.62277 0.00018 -0.00022 0.00032 0.00012 2.62288 + R9 2.87580 0.00048 -0.00002 0.00053 0.00051 2.87631 + R10 2.61571 0.00039 -0.00090 0.00093 0.00004 2.61575 + R11 4.04167 -0.00073 0.00139 -0.00150 -0.00011 4.04156 + R12 2.04408 0.00028 -0.00049 0.00061 0.00012 2.04421 + R13 3.99080 -0.00032 -0.00003 0.00047 0.00044 3.99123 + R14 8.54551 -0.00043 0.02297 -0.01613 0.00684 8.55235 + R15 2.40183 -0.00062 0.00026 -0.00074 -0.00048 2.40135 + R16 2.32745 0.00028 -0.00021 0.00047 0.00026 2.32771 + R17 2.52819 -0.00024 0.00035 -0.00050 -0.00015 2.52804 + R18 2.05775 -0.00016 0.00027 0.00019 0.00046 2.05821 + R19 2.80761 0.00010 -0.00026 0.00023 -0.00004 2.80758 + R20 3.36143 0.00014 -0.00013 0.00069 0.00055 3.36198 + R21 2.63899 0.00012 -0.00012 0.00020 0.00008 2.63907 + R22 2.63772 -0.00015 0.00004 0.00018 0.00022 2.63793 + R23 2.62329 -0.00006 0.00005 -0.00003 0.00001 2.62331 + R24 2.04948 0.00000 0.00001 -0.00000 0.00001 2.04948 + R25 2.62679 -0.00000 -0.00004 0.00003 -0.00002 2.62677 + R26 2.04965 0.00006 0.00010 0.00005 0.00015 2.04980 + R27 2.63209 -0.00002 -0.00003 0.00001 -0.00002 2.63208 + R28 2.04930 -0.00000 0.00001 -0.00001 0.00000 2.04931 + R29 2.62746 0.00000 0.00004 0.00002 0.00005 2.62751 + R30 2.04938 0.00003 -0.00005 0.00008 0.00003 2.04941 + R31 2.04948 0.00000 -0.00001 0.00000 -0.00001 2.04948 + R32 2.62836 -0.00004 0.00008 -0.00010 -0.00001 2.62835 + R33 2.62811 0.00018 0.00005 -0.00006 -0.00001 2.62810 + R34 2.04923 0.00006 -0.00006 0.00006 -0.00000 2.04923 + R35 2.63429 -0.00000 0.00025 -0.00003 0.00022 2.63451 + R36 3.37396 -0.00011 -0.00006 0.00037 0.00032 3.37427 + R37 2.62140 0.00002 0.00001 0.00009 0.00010 2.62149 + R38 2.04893 0.00034 -0.00015 0.00028 0.00012 2.04905 + R39 2.64177 0.00008 0.00002 0.00003 0.00005 2.64182 + R40 2.05148 0.00003 -0.00003 0.00006 0.00003 2.05151 + R41 2.63501 0.00018 -0.00014 0.00014 -0.00001 2.63500 + R42 2.84196 0.00008 -0.00016 0.00012 -0.00003 2.84193 + R43 2.05122 0.00001 -0.00005 0.00004 -0.00001 2.05121 + R44 2.06902 0.00016 -0.00018 0.00026 0.00008 2.06910 + R45 2.06410 -0.00011 0.00004 -0.00011 -0.00007 2.06403 + R46 2.06528 -0.00009 0.00017 -0.00019 -0.00003 2.06525 + R47 3.34141 0.00015 0.00070 -0.00054 0.00016 3.34157 + R48 2.65736 -0.00012 0.00095 -0.00061 0.00034 2.65770 + R49 2.66060 -0.00006 -0.00086 0.00036 -0.00050 2.66010 + R50 2.63011 0.00016 -0.00064 0.00035 -0.00029 2.62982 + R51 2.05198 -0.00005 -0.00006 0.00002 -0.00004 2.05194 + R52 2.62771 -0.00036 0.00083 -0.00052 0.00031 2.62802 + R53 2.05183 -0.00004 -0.00003 -0.00002 -0.00005 2.05179 + R54 2.63599 -0.00025 0.00070 -0.00037 0.00033 2.63632 + R55 2.05468 -0.00004 0.00006 -0.00009 -0.00003 2.05465 + R56 2.63997 -0.00015 -0.00083 0.00031 -0.00052 2.63945 + R57 2.05517 0.00002 -0.00004 -0.00001 -0.00005 2.05512 + R58 2.84658 -0.00017 -0.00026 0.00024 -0.00002 2.84656 + R59 2.07092 0.00012 -0.00014 0.00001 -0.00013 2.07079 + R60 2.06658 0.00011 0.00033 -0.00006 0.00027 2.06686 + R61 2.06524 -0.00004 0.00023 -0.00040 -0.00017 2.06507 + A1 2.09941 -0.00003 -0.00040 0.00046 0.00007 2.09948 + A2 2.10337 0.00003 0.00004 0.00000 0.00005 2.10341 + A3 2.08037 -0.00000 0.00036 -0.00048 -0.00012 2.08025 + A4 2.09407 0.00002 0.00032 -0.00045 -0.00014 2.09394 + A5 2.09547 -0.00004 -0.00004 0.00007 0.00003 2.09550 + A6 2.09363 0.00002 -0.00028 0.00037 0.00010 2.09374 + A7 2.11151 0.00017 -0.00014 0.00018 0.00004 2.11155 + A8 2.11077 0.00005 -0.00035 0.00071 0.00036 2.11113 + A9 2.06089 -0.00022 0.00050 -0.00089 -0.00039 2.06050 + A10 2.04923 -0.00011 -0.00050 0.00068 0.00018 2.04941 + A11 2.10843 -0.00057 0.00159 -0.00161 -0.00004 2.10839 + A12 2.12546 0.00068 -0.00108 0.00097 -0.00012 2.12533 + A13 2.14636 -0.00001 0.00083 -0.00115 -0.00034 2.14602 + A14 2.03866 0.00031 -0.00042 0.00126 0.00079 2.03945 + A15 2.09789 -0.00028 -0.00039 0.00006 -0.00038 2.09751 + A16 2.06574 -0.00004 -0.00009 0.00028 0.00020 2.06593 + A17 2.09600 -0.00014 0.00088 -0.00156 -0.00070 2.09530 + A18 2.12142 0.00018 -0.00074 0.00126 0.00049 2.12192 + A19 1.64253 -0.00193 -0.00418 0.00337 -0.00060 1.64194 + A20 1.73333 -0.00209 -0.00808 -0.00108 -0.00930 1.72403 + A21 0.91207 0.00130 -0.01100 0.00741 -0.00355 0.90852 + A22 1.99351 0.00065 -0.00082 0.00100 0.00018 1.99369 + A23 2.07473 -0.00034 0.00021 -0.00034 -0.00013 2.07460 + A24 2.21494 -0.00031 0.00061 -0.00066 -0.00005 2.21489 + A25 2.19823 -0.00124 -0.00106 -0.00047 -0.00150 2.19674 + A26 1.95903 0.00038 0.00001 0.00068 0.00072 1.95975 + A27 2.12556 0.00086 0.00097 -0.00016 0.00084 2.12640 + A28 2.07660 0.00059 -0.00105 0.00071 -0.00033 2.07627 + A29 2.13323 -0.00090 0.00090 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Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.116340 -1.134067 2.529797 + 2 6 0 2.158265 -1.990789 2.866167 + 3 6 0 2.997743 -2.483145 1.877062 + 4 6 0 2.810878 -2.137027 0.538881 + 5 6 0 1.763042 -1.276783 0.241430 + 6 6 0 0.911903 -0.765124 1.205671 + 7 1 0 0.459702 -0.738343 3.296355 + 8 1 0 2.318261 -2.271151 3.901081 + 9 1 0 3.815124 -3.151393 2.121368 + 10 1 0 0.108528 -0.087329 0.950018 + 11 53 0 1.472753 -0.784345 -1.819462 + 12 6 0 3.718692 -2.699377 -0.545719 + 13 8 0 3.408385 -2.339066 -1.724134 + 14 8 0 4.650951 -3.434974 -0.218527 + 15 6 0 -0.093504 0.577767 -1.429172 + 16 6 0 -1.381130 0.261469 -1.251301 + 17 6 0 -2.339762 1.332535 -0.875587 + 18 6 0 -3.554194 1.492475 -1.546323 + 19 6 0 -2.017820 2.189871 0.177958 + 20 6 0 -4.423709 2.510045 -1.178115 + 21 1 0 -3.814153 0.825729 -2.361244 + 22 6 0 -2.893187 3.204454 0.547458 + 23 1 0 -1.083628 2.052397 0.711795 + 24 6 0 -4.096700 3.366678 -0.129672 + 25 1 0 -5.360592 2.634491 -1.709894 + 26 1 0 -2.634993 3.863949 1.368763 + 27 1 0 -4.781206 4.156672 0.159432 + 28 6 0 -4.595648 -1.806851 -0.711587 + 29 6 0 -3.319334 -1.466820 -0.275812 + 30 6 0 -3.089490 -1.224475 1.077708 + 31 6 0 -4.142476 -1.297319 1.977895 + 32 6 0 -5.432508 -1.635269 1.558381 + 33 6 0 -5.638012 -1.898223 0.204525 + 34 1 0 -4.782070 -1.991081 -1.763842 + 35 1 0 -2.094548 -0.973332 1.428067 + 36 1 0 -3.957388 -1.096091 3.028517 + 37 1 0 -6.630108 -2.165587 -0.145430 + 38 16 0 -1.989311 -1.396704 -1.465118 + 39 1 0 0.252488 1.610314 -1.409124 + 40 6 0 -6.567977 -1.693782 2.542736 + 41 1 0 -6.966449 -0.691100 2.729016 + 42 1 0 -7.385823 -2.313873 2.169109 + 43 1 0 -6.236778 -2.097863 3.502644 + 44 16 0 1.720784 3.722850 -1.494292 + 45 6 0 2.228811 2.950839 0.013264 + 46 6 0 3.364792 2.124497 0.081433 + 47 6 0 1.530867 3.142765 1.220558 + 48 6 0 3.792696 1.559407 1.279028 + 49 1 0 3.928575 1.929684 -0.825898 + 50 6 0 1.962975 2.575377 2.414448 + 51 1 0 0.639517 3.762734 1.218615 + 52 6 0 3.109658 1.780211 2.475255 + 53 1 0 4.679038 0.929674 1.278692 + 54 1 0 1.392854 2.757116 3.322544 + 55 6 0 3.581917 1.188448 3.777496 + 56 1 0 4.057894 1.948392 4.407371 + 57 1 0 2.749701 0.770023 4.350723 + 58 1 0 4.313129 0.393491 3.611483 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1263832 0.0718121 0.0648145 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5051.0346451899 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5050.9783397252 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5050.9692526515 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.02D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.12D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999999 0.000433 -0.001155 0.000073 Ang= 0.14 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72324300. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 410. + Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2647 971. + Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 410. + Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 4536 1075. + Error on total polarization charges = 0.06415 + SCF Done: E(RwB97XD) = -8986.06377829 A.U. after 15 cycles + NFock= 15 Conv=0.35D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.70 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000348118 0.000024069 0.000367315 + 2 6 -0.000010692 0.000112288 0.000053458 + 3 6 0.000337505 0.000174150 -0.000126198 + 4 6 -0.000395449 -0.000075299 0.000080038 + 5 6 -0.000987250 0.000129270 -0.000413875 + 6 6 -0.000131807 0.000132980 -0.000203392 + 7 1 0.000002889 0.000032847 0.000002805 + 8 1 -0.000032468 -0.000001271 0.000012186 + 9 1 0.000049059 -0.000042336 -0.000088856 + 10 1 0.000093249 0.000319734 0.000022851 + 11 53 0.000958173 0.000272019 0.000197238 + 12 6 0.000197721 0.000494882 -0.000648377 + 13 8 -0.000049909 -0.000495412 0.000287009 + 14 8 0.000021665 -0.000172840 0.000117071 + 15 6 -0.000257576 -0.000120004 0.000648288 + 16 6 -0.000059899 0.000213185 0.000162760 + 17 6 -0.000146905 -0.000036695 -0.000049347 + 18 6 -0.000013130 0.000142326 -0.000057335 + 19 6 -0.000063492 -0.000004727 -0.000357206 + 20 6 -0.000063074 -0.000055257 0.000038622 + 21 1 0.000002613 0.000003383 0.000001226 + 22 6 0.000005141 -0.000036730 0.000010401 + 23 1 -0.000014360 0.000045760 0.000068200 + 24 6 0.000021543 0.000011023 0.000010321 + 25 1 0.000015451 -0.000001219 -0.000016073 + 26 1 -0.000002945 0.000005261 0.000023303 + 27 1 -0.000013444 0.000000017 0.000004763 + 28 6 0.000033476 0.000232351 -0.000083724 + 29 6 -0.000248934 -0.000080461 -0.000084690 + 30 6 -0.000019951 0.000016804 -0.000006174 + 31 6 0.000030987 0.000180227 -0.000066957 + 32 6 -0.000047361 -0.000285062 0.000173329 + 33 6 0.000017208 0.000090490 0.000045872 + 34 1 -0.000007070 -0.000011283 -0.000038469 + 35 1 0.000289025 -0.000096814 -0.000176537 + 36 1 0.000016130 -0.000110731 0.000053516 + 37 1 -0.000021985 -0.000121342 0.000032940 + 38 16 0.000340704 -0.000365068 0.000150132 + 39 1 0.000054988 -0.000271880 -0.000073534 + 40 6 -0.000030640 -0.000164558 0.000187439 + 41 1 -0.000025216 0.000130446 -0.000055680 + 42 1 0.000076430 0.000137047 -0.000048299 + 43 1 -0.000011904 0.000084118 -0.000040714 + 44 16 -0.000248974 0.000036296 0.000121930 + 45 6 0.000796411 -0.000180412 -0.000006457 + 46 6 -0.000206580 0.000014111 -0.000471365 + 47 6 0.000198850 -0.000231523 0.000217210 + 48 6 -0.000235459 0.000088475 0.000405379 + 49 1 0.000040175 0.000035667 0.000026930 + 50 6 -0.000188182 0.000178385 -0.000110076 + 51 1 0.000018076 0.000003449 0.000138506 + 52 6 -0.000306175 -0.000767388 -0.000369923 + 53 1 -0.000082427 -0.000018602 0.000021439 + 54 1 -0.000097841 0.000040249 -0.000015916 + 55 6 0.000248839 0.000510911 0.000168437 + 56 1 0.000155657 0.000062043 -0.000012369 + 57 1 -0.000117938 -0.000124991 -0.000054903 + 58 1 -0.000231046 -0.000082357 -0.000174467 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000987250 RMS 0.000222388 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004895165 RMS 0.000414151 + Search for a local minimum. + Step number 64 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 51 52 53 54 55 + 56 57 58 59 60 + 61 62 63 64 + DE= -5.96D-05 DEPred=-5.03D-05 R= 1.19D+00 + TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 1.1041D+00 1.6860D-01 + Trust test= 1.19D+00 RLast= 5.62D-02 DXMaxT set to 6.57D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 -1 1 + ITU= 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 + ITU= 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 + ITU= 1 0 0 0 + Eigenvalues --- 0.00004 0.00066 0.00295 0.00415 0.00599 + Eigenvalues --- 0.00678 0.00954 0.00976 0.01311 0.01546 + Eigenvalues --- 0.01630 0.01738 0.01746 0.01764 0.01776 + Eigenvalues --- 0.01779 0.01790 0.01828 0.01845 0.01930 + Eigenvalues --- 0.01977 0.02093 0.02111 0.02145 0.02173 + Eigenvalues --- 0.02252 0.02304 0.02339 0.02382 0.02394 + Eigenvalues --- 0.02433 0.02529 0.02564 0.02591 0.02628 + Eigenvalues --- 0.02646 0.02720 0.02748 0.02776 0.02865 + Eigenvalues --- 0.02899 0.02915 0.02928 0.03005 0.03181 + Eigenvalues --- 0.03444 0.03781 0.04415 0.05310 0.05607 + Eigenvalues --- 0.05652 0.05763 0.05795 0.06216 0.08031 + Eigenvalues --- 0.10272 0.10338 0.10743 0.11065 0.11219 + Eigenvalues --- 0.11342 0.11360 0.11373 0.11553 0.11778 + Eigenvalues --- 0.11806 0.11877 0.12045 0.12093 0.12133 + Eigenvalues --- 0.12199 0.12218 0.12387 0.12555 0.12593 + Eigenvalues --- 0.12714 0.12948 0.14111 0.14261 0.14371 + Eigenvalues --- 0.14524 0.14746 0.15088 0.15957 0.16940 + Eigenvalues --- 0.17189 0.17488 0.18028 0.18255 0.18833 + Eigenvalues --- 0.18902 0.19115 0.19322 0.19350 0.19396 + Eigenvalues --- 0.19523 0.19561 0.19760 0.19882 0.20372 + Eigenvalues --- 0.20926 0.21244 0.22793 0.23556 0.24197 + Eigenvalues --- 0.25767 0.26259 0.27091 0.27932 0.28762 + Eigenvalues --- 0.29244 0.30729 0.31615 0.32420 0.33129 + Eigenvalues --- 0.33446 0.33756 0.34046 0.34177 0.34607 + Eigenvalues --- 0.34659 0.34891 0.35551 0.35714 0.35761 + Eigenvalues --- 0.35820 0.35997 0.36019 0.36026 0.36066 + Eigenvalues --- 0.36089 0.36152 0.36199 0.36256 0.36277 + Eigenvalues --- 0.36311 0.36450 0.36665 0.37348 0.37474 + Eigenvalues --- 0.38895 0.40198 0.40552 0.41812 0.42063 + Eigenvalues --- 0.42321 0.42360 0.42442 0.43104 0.45063 + Eigenvalues --- 0.46878 0.47010 0.47234 0.47808 0.47881 + Eigenvalues --- 0.48007 0.48108 0.48684 0.50654 0.51306 + Eigenvalues --- 0.51689 0.51854 0.56244 0.61468 0.65403 + Eigenvalues --- 0.77837 0.86572 1.23431 + Eigenvalue 1 is 3.78D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 -0.41563 -0.41190 -0.40725 -0.40567 -0.40352 + D104 R14 D133 D131 D32 + 1 -0.40194 0.02560 0.01059 0.00973 0.00931 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 + RFO step: Lambda=-1.79892526D-04. + DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.30705 -0.76581 0.07599 -0.22832 + RFO-DIIS coefs: 1.04622 -1.19395 0.64505 -0.76291 0.49078 + Iteration 1 RMS(Cart)= 0.07455860 RMS(Int)= 0.00049722 + Iteration 2 RMS(Cart)= 0.00121477 RMS(Int)= 0.00002438 + Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00002438 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62714 -0.00005 -0.00007 -0.00038 -0.00045 2.62670 + R2 2.62612 0.00034 0.00011 0.00054 0.00065 2.62678 + R3 2.04875 0.00002 0.00009 0.00002 0.00010 2.04885 + R4 2.62221 0.00014 -0.00035 0.00026 -0.00008 2.62212 + R5 2.04863 0.00001 -0.00004 -0.00000 -0.00004 2.04859 + R6 2.63577 -0.00008 0.00011 -0.00051 -0.00040 2.63538 + R7 2.04785 0.00004 0.00002 0.00001 0.00003 2.04788 + R8 2.62288 0.00003 0.00029 0.00027 0.00056 2.62344 + R9 2.87631 0.00034 0.00065 -0.00041 0.00023 2.87654 + R10 2.61575 0.00034 0.00056 -0.00036 0.00020 2.61595 + R11 4.04156 -0.00070 0.00122 -0.00126 -0.00004 4.04152 + R12 2.04421 0.00021 0.00002 0.00020 0.00022 2.04443 + R13 3.99123 -0.00032 -0.00186 0.00175 -0.00011 3.99113 + R14 8.55235 -0.00050 -0.02900 -0.02258 -0.05158 8.50077 + R15 2.40135 -0.00038 -0.00040 -0.00026 -0.00066 2.40069 + R16 2.32771 0.00019 0.00008 0.00029 0.00037 2.32808 + R17 2.52804 -0.00012 -0.00001 -0.00004 -0.00005 2.52799 + R18 2.05821 -0.00016 -0.00010 -0.00002 -0.00011 2.05810 + R19 2.80758 0.00010 -0.00001 0.00029 0.00028 2.80786 + R20 3.36198 0.00003 0.00008 0.00016 0.00024 3.36222 + R21 2.63907 0.00010 0.00008 0.00021 0.00029 2.63936 + R22 2.63793 -0.00016 0.00076 -0.00006 0.00070 2.63863 + R23 2.62331 -0.00004 -0.00012 0.00001 -0.00011 2.62319 + R24 2.04948 -0.00001 -0.00009 -0.00003 -0.00012 2.04936 + R25 2.62677 -0.00001 -0.00014 -0.00006 -0.00020 2.62658 + R26 2.04980 0.00000 0.00022 -0.00010 0.00012 2.04992 + R27 2.63208 -0.00001 -0.00016 -0.00001 -0.00017 2.63190 + R28 2.04931 -0.00001 -0.00000 0.00001 0.00000 2.04931 + R29 2.62751 -0.00002 0.00012 -0.00006 0.00006 2.62757 + R30 2.04941 0.00002 0.00001 0.00002 0.00003 2.04944 + R31 2.04948 0.00001 0.00000 0.00001 0.00001 2.04949 + R32 2.62835 -0.00004 0.00009 -0.00010 -0.00001 2.62834 + R33 2.62810 0.00016 -0.00014 0.00010 -0.00004 2.62806 + R34 2.04923 0.00005 0.00010 0.00010 0.00020 2.04943 + R35 2.63451 -0.00014 -0.00015 -0.00010 -0.00024 2.63426 + R36 3.37427 -0.00016 -0.00081 0.00003 -0.00077 3.37350 + R37 2.62149 -0.00001 0.00023 -0.00006 0.00017 2.62166 + R38 2.04905 0.00025 0.00025 0.00002 0.00026 2.04932 + R39 2.64182 0.00005 -0.00007 0.00003 -0.00004 2.64178 + R40 2.05151 0.00002 0.00004 -0.00000 0.00004 2.05155 + R41 2.63500 0.00017 0.00018 0.00007 0.00025 2.63525 + R42 2.84193 0.00007 0.00009 0.00007 0.00015 2.84208 + R43 2.05121 0.00001 0.00002 0.00002 0.00004 2.05125 + R44 2.06910 0.00012 -0.00022 0.00028 0.00007 2.06916 + R45 2.06403 -0.00010 0.00019 -0.00015 0.00004 2.06407 + R46 2.06525 -0.00008 0.00003 -0.00018 -0.00015 2.06510 + R47 3.34157 0.00005 0.00070 -0.00062 0.00008 3.34165 + R48 2.65770 -0.00019 0.00003 -0.00047 -0.00044 2.65726 + R49 2.66010 0.00007 -0.00006 0.00014 0.00008 2.66017 + R50 2.62982 0.00019 0.00003 0.00032 0.00035 2.63016 + R51 2.05194 -0.00003 -0.00016 -0.00001 -0.00017 2.05178 + R52 2.62802 -0.00043 0.00024 -0.00078 -0.00054 2.62748 + R53 2.05179 -0.00001 -0.00003 0.00003 0.00001 2.05179 + R54 2.63632 -0.00028 0.00034 -0.00026 0.00008 2.63640 + R55 2.05465 -0.00003 0.00003 -0.00005 -0.00002 2.05463 + R56 2.63945 -0.00002 -0.00052 0.00001 -0.00051 2.63894 + R57 2.05512 0.00004 -0.00003 0.00003 0.00000 2.05512 + R58 2.84656 -0.00017 0.00001 -0.00042 -0.00040 2.84616 + R59 2.07079 0.00014 0.00006 0.00020 0.00027 2.07106 + R60 2.06686 0.00006 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Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.098698 -1.231109 2.482527 + 2 6 0 2.120243 -2.129754 2.767045 + 3 6 0 2.946152 -2.585001 1.749219 + 4 6 0 2.762029 -2.163646 0.432627 + 5 6 0 1.728779 -1.270097 0.185161 + 6 6 0 0.895377 -0.789208 1.180386 + 7 1 0 0.456535 -0.859339 3.273041 + 8 1 0 2.277301 -2.469257 3.784527 + 9 1 0 3.751193 -3.281276 1.952935 + 10 1 0 0.108635 -0.077983 0.966779 + 11 53 0 1.443030 -0.665303 -1.846224 + 12 6 0 3.660889 -2.680643 -0.681761 + 13 8 0 3.361166 -2.246937 -1.837596 + 14 8 0 4.577992 -3.452073 -0.396166 + 15 6 0 -0.123091 0.676694 -1.391355 + 16 6 0 -1.410059 0.351471 -1.225422 + 17 6 0 -2.370410 1.405569 -0.807853 + 18 6 0 -3.599511 1.568176 -1.450978 + 19 6 0 -2.034939 2.246879 0.254845 + 20 6 0 -4.470686 2.570094 -1.045847 + 21 1 0 -3.870065 0.915501 -2.273719 + 22 6 0 -2.911495 3.246240 0.660819 + 23 1 0 -1.088845 2.109425 0.767432 + 24 6 0 -4.130264 3.409843 0.011825 + 25 1 0 -5.419248 2.695601 -1.556244 + 26 1 0 -2.642045 3.892653 1.488903 + 27 1 0 -4.815885 4.187585 0.330060 + 28 6 0 -4.606497 -1.780233 -0.763335 + 29 6 0 -3.334747 -1.431540 -0.321121 + 30 6 0 -3.102924 -1.231542 1.038833 + 31 6 0 -4.149977 -1.355169 1.940535 + 32 6 0 -5.435284 -1.703470 1.515101 + 33 6 0 -5.642182 -1.923458 0.153681 + 34 1 0 -4.794388 -1.931949 -1.820615 + 35 1 0 -2.110630 -0.973934 1.392422 + 36 1 0 -3.963371 -1.187276 2.996753 + 37 1 0 -6.630568 -2.198282 -0.201027 + 38 16 0 -2.011121 -1.298508 -1.511577 + 39 1 0 0.222238 1.707748 -1.329628 + 40 6 0 -6.565612 -1.816661 2.500726 + 41 1 0 -6.991147 -0.830030 2.711456 + 42 1 0 -7.367435 -2.449441 2.113815 + 43 1 0 -6.220983 -2.234571 3.449835 + 44 16 0 1.754563 3.786665 -1.281725 + 45 6 0 2.304996 2.899885 0.145726 + 46 6 0 3.441835 2.072750 0.118594 + 47 6 0 1.637625 2.993153 1.381666 + 48 6 0 3.901725 1.417771 1.257311 + 49 1 0 3.981240 1.950121 -0.815677 + 50 6 0 2.103135 2.338548 2.516575 + 51 1 0 0.744896 3.607135 1.451952 + 52 6 0 3.252766 1.546396 2.485595 + 53 1 0 4.787942 0.792057 1.184885 + 54 1 0 1.557299 2.447651 3.450848 + 55 6 0 3.769635 0.870892 3.728552 + 56 1 0 4.304332 1.581011 4.369606 + 57 1 0 2.953631 0.449678 4.322640 + 58 1 0 4.463189 0.062783 3.483721 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1278794 0.0714921 0.0646064 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5054.5497117938 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5054.4932713905 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5054.4841856330 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.02D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.13D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999652 -0.025606 -0.004410 0.004545 Ang= -3.02 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 71941827. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 1226. + Iteration 1 A*A^-1 deviation from orthogonality is 5.66D-15 for 4897 3794. + Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 1226. + Iteration 1 A^-1*A deviation from orthogonality is 8.25D-14 for 3594 3335. + Error on total polarization charges = 0.06429 + SCF Done: E(RwB97XD) = -8986.06377242 A.U. after 16 cycles + NFock= 16 Conv=0.47D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.70 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000089996 -0.000061991 0.000149516 + 2 6 0.000037147 0.000180935 0.000088350 + 3 6 0.000232588 0.000104591 -0.000108848 + 4 6 -0.000338360 -0.000194735 0.000128653 + 5 6 -0.000482453 0.000158526 0.000151288 + 6 6 -0.000338989 -0.000334880 -0.000385417 + 7 1 0.000005044 -0.000011391 0.000002553 + 8 1 0.000006465 0.000029189 0.000022637 + 9 1 0.000022388 -0.000014302 -0.000062140 + 10 1 -0.000149912 0.000205996 -0.000166384 + 11 53 0.000437079 -0.000080796 0.000154994 + 12 6 0.000236105 0.000316564 -0.000378606 + 13 8 -0.000208367 -0.000056448 -0.000129291 + 14 8 -0.000048250 -0.000081639 0.000116818 + 15 6 0.000341387 -0.000080446 0.000335111 + 16 6 -0.000096091 0.000165254 0.000215851 + 17 6 -0.000185574 -0.000042660 -0.000102880 + 18 6 -0.000048379 0.000097751 -0.000062010 + 19 6 -0.000185377 -0.000164213 -0.000442213 + 20 6 -0.000038336 -0.000009561 0.000040838 + 21 1 -0.000008584 0.000075793 -0.000017270 + 22 6 0.000024238 -0.000018510 0.000019356 + 23 1 -0.000125323 -0.000042933 0.000143726 + 24 6 0.000021207 -0.000012661 0.000015848 + 25 1 0.000022679 -0.000009608 -0.000029507 + 26 1 -0.000036000 0.000009570 0.000010404 + 27 1 -0.000016632 -0.000009837 0.000009612 + 28 6 0.000020263 0.000130895 -0.000067647 + 29 6 -0.000137443 -0.000060478 0.000028914 + 30 6 0.000031527 0.000002899 0.000008453 + 31 6 0.000038461 0.000139425 -0.000018049 + 32 6 -0.000036204 -0.000225868 0.000090814 + 33 6 -0.000017886 0.000098561 0.000060043 + 34 1 -0.000017774 0.000024842 0.000012354 + 35 1 0.000184367 -0.000076199 -0.000058109 + 36 1 0.000020635 -0.000071145 0.000026537 + 37 1 -0.000011101 -0.000092059 0.000027988 + 38 16 0.000297665 -0.000201029 0.000079024 + 39 1 0.000217653 -0.000262654 0.000029239 + 40 6 -0.000022157 -0.000173841 0.000110641 + 41 1 0.000000020 0.000115065 -0.000021753 + 42 1 0.000060583 0.000118628 -0.000027766 + 43 1 0.000003618 0.000085689 -0.000026805 + 44 16 -0.000008378 -0.000018938 -0.000012168 + 45 6 0.000104801 -0.000006003 0.000055775 + 46 6 0.000091988 -0.000055471 -0.000086695 + 47 6 0.000434988 -0.000059372 0.000214805 + 48 6 -0.000306046 0.000357165 0.000240789 + 49 1 0.000011164 -0.000013239 0.000011061 + 50 6 0.000057755 0.000333947 0.000074692 + 51 1 0.000026489 0.000034476 0.000032816 + 52 6 0.000096092 -0.000440190 -0.000441765 + 53 1 -0.000041777 -0.000007470 -0.000000614 + 54 1 -0.000086510 0.000041781 -0.000039294 + 55 6 0.000028682 0.000324925 0.000212495 + 56 1 0.000109468 0.000029405 0.000001402 + 57 1 0.000071913 -0.000013117 -0.000063827 + 58 1 -0.000212561 -0.000178189 -0.000174342 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000482453 RMS 0.000156841 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001924896 RMS 0.000316358 + Search for a local minimum. + Step number 65 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 51 52 53 54 55 + 56 57 58 59 60 + 61 62 63 64 65 + DE= 5.87D-06 DEPred=-8.03D-05 R=-7.31D-02 + Trust test=-7.31D-02 RLast= 1.77D-01 DXMaxT set to 3.28D-01 + ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 -1 + ITU= 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 + ITU= 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 + ITU= 1 1 0 0 0 + Eigenvalues --- 0.00004 0.00054 0.00240 0.00444 0.00607 + Eigenvalues --- 0.00790 0.00968 0.01211 0.01392 0.01578 + Eigenvalues --- 0.01646 0.01731 0.01744 0.01751 0.01776 + Eigenvalues --- 0.01788 0.01789 0.01825 0.01841 0.01911 + Eigenvalues --- 0.01957 0.02073 0.02098 0.02111 0.02191 + Eigenvalues --- 0.02246 0.02299 0.02363 0.02377 0.02395 + Eigenvalues --- 0.02428 0.02530 0.02567 0.02590 0.02629 + Eigenvalues --- 0.02642 0.02720 0.02741 0.02863 0.02878 + Eigenvalues --- 0.02887 0.02926 0.02975 0.03006 0.03132 + Eigenvalues --- 0.03446 0.03782 0.04292 0.05329 0.05607 + Eigenvalues --- 0.05655 0.05757 0.05786 0.06200 0.08032 + Eigenvalues --- 0.10268 0.10357 0.10743 0.11076 0.11214 + Eigenvalues --- 0.11342 0.11365 0.11369 0.11552 0.11775 + Eigenvalues --- 0.11814 0.11888 0.12047 0.12095 0.12128 + Eigenvalues --- 0.12199 0.12218 0.12388 0.12551 0.12596 + Eigenvalues --- 0.12713 0.12930 0.14076 0.14289 0.14379 + Eigenvalues --- 0.14527 0.14751 0.15119 0.15900 0.16921 + Eigenvalues --- 0.17190 0.17487 0.18042 0.18260 0.18851 + Eigenvalues --- 0.18900 0.19140 0.19284 0.19358 0.19394 + Eigenvalues --- 0.19522 0.19559 0.19801 0.19872 0.20076 + Eigenvalues --- 0.20960 0.21162 0.22559 0.23385 0.24177 + Eigenvalues --- 0.25751 0.26504 0.27090 0.27968 0.28769 + Eigenvalues --- 0.29123 0.30090 0.31630 0.32426 0.32991 + Eigenvalues --- 0.33454 0.33748 0.34024 0.34176 0.34606 + Eigenvalues --- 0.34661 0.34856 0.35522 0.35714 0.35760 + Eigenvalues --- 0.35822 0.35984 0.36018 0.36022 0.36060 + Eigenvalues --- 0.36089 0.36151 0.36210 0.36226 0.36288 + Eigenvalues --- 0.36309 0.36454 0.36666 0.37121 0.37427 + Eigenvalues --- 0.38951 0.39828 0.40248 0.41805 0.42059 + Eigenvalues --- 0.42287 0.42363 0.42479 0.43104 0.45116 + Eigenvalues --- 0.46791 0.47032 0.47251 0.47820 0.47890 + Eigenvalues --- 0.48022 0.48147 0.48834 0.50632 0.51333 + Eigenvalues --- 0.51707 0.52017 0.58880 0.61602 0.65740 + Eigenvalues --- 0.77990 0.88679 1.19964 + Eigenvalue 1 is 3.82D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 -0.41562 -0.41187 -0.40727 -0.40570 -0.40351 + D104 R14 D133 A62 D131 + 1 -0.40195 0.02361 0.01002 -0.00917 0.00911 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 + RFO step: Lambda=-1.35391960D-04. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.48607 0.51393 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.04146317 RMS(Int)= 0.00048922 + Iteration 2 RMS(Cart)= 0.00078312 RMS(Int)= 0.00000596 + Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000594 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62670 0.00011 0.00023 -0.00029 -0.00007 2.62663 + R2 2.62678 0.00015 -0.00034 0.00064 0.00031 2.62708 + R3 2.04885 -0.00001 -0.00005 0.00017 0.00012 2.04897 + R4 2.62212 0.00029 0.00004 0.00036 0.00040 2.62252 + R5 2.04859 0.00002 0.00002 -0.00000 0.00002 2.04861 + R6 2.63538 -0.00008 0.00020 -0.00037 -0.00016 2.63521 + R7 2.04788 0.00001 -0.00002 0.00008 0.00006 2.04795 + R8 2.62344 -0.00047 -0.00029 -0.00000 -0.00029 2.62315 + R9 2.87654 0.00015 -0.00012 0.00108 0.00096 2.87751 + R10 2.61595 -0.00031 -0.00010 -0.00026 -0.00036 2.61559 + R11 4.04152 -0.00079 0.00002 -0.00120 -0.00118 4.04034 + R12 2.04443 0.00029 -0.00011 0.00047 0.00035 2.04478 + R13 3.99113 -0.00051 0.00005 0.00131 0.00137 3.99249 + R14 8.50077 0.00045 0.02651 -0.00118 0.02533 8.52610 + R15 2.40069 0.00016 0.00034 -0.00089 -0.00055 2.40014 + R16 2.32808 0.00008 -0.00019 0.00048 0.00029 2.32837 + R17 2.52799 0.00023 0.00003 0.00026 0.00029 2.52828 + R18 2.05810 -0.00006 0.00006 0.00083 0.00089 2.05898 + R19 2.80786 0.00002 -0.00014 0.00026 0.00011 2.80797 + R20 3.36222 -0.00011 -0.00012 0.00157 0.00144 3.36367 + R21 2.63936 0.00017 -0.00015 0.00047 0.00032 2.63968 + R22 2.63863 -0.00039 -0.00036 0.00049 0.00013 2.63876 + R23 2.62319 -0.00002 0.00006 -0.00006 -0.00001 2.62319 + R24 2.04936 -0.00003 0.00006 -0.00016 -0.00010 2.04926 + R25 2.62658 0.00001 0.00010 -0.00012 -0.00002 2.62656 + R26 2.04992 -0.00002 -0.00006 0.00023 0.00017 2.05010 + R27 2.63190 -0.00005 0.00009 -0.00022 -0.00013 2.63178 + R28 2.04931 -0.00001 -0.00000 0.00000 0.00000 2.04931 + R29 2.62757 -0.00005 -0.00003 0.00001 -0.00002 2.62755 + R30 2.04944 -0.00000 -0.00002 0.00001 -0.00001 2.04943 + R31 2.04949 -0.00000 -0.00001 -0.00000 -0.00001 2.04948 + R32 2.62834 0.00001 0.00000 0.00006 0.00006 2.62840 + R33 2.62806 0.00019 0.00002 0.00012 0.00014 2.62820 + R34 2.04943 -0.00001 -0.00010 0.00011 0.00001 2.04944 + R35 2.63426 -0.00001 0.00013 -0.00014 -0.00002 2.63425 + R36 3.37350 0.00001 0.00040 0.00012 0.00051 3.37401 + R37 2.62166 -0.00008 -0.00009 0.00015 0.00006 2.62173 + R38 2.04932 0.00017 -0.00013 0.00001 -0.00013 2.04919 + R39 2.64178 -0.00001 0.00002 -0.00006 -0.00004 2.64175 + R40 2.05155 0.00001 -0.00002 0.00008 0.00005 2.05161 + R41 2.63525 0.00013 -0.00013 0.00028 0.00016 2.63540 + R42 2.84208 0.00003 -0.00008 0.00012 0.00004 2.84213 + R43 2.05125 0.00000 -0.00002 0.00002 -0.00000 2.05125 + R44 2.06916 0.00011 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-0.00000 0.02723 -0.07846 -0.05123 -2.47757 + D133 -0.31853 -0.00017 0.02704 -0.07883 -0.05178 -0.37031 + D134 -1.36203 -0.00010 0.02316 -0.07210 -0.04893 -1.41096 + D135 0.72263 0.00002 0.02267 -0.07064 -0.04797 0.67466 + D136 2.83044 -0.00016 0.02249 -0.07102 -0.04853 2.78192 + Item Value Threshold Converged? + Maximum Force 0.001925 0.000450 NO + RMS Force 0.000316 0.000300 NO + Maximum Displacement 0.157590 0.001800 NO + RMS Displacement 0.041467 0.001200 NO + Predicted change in Energy=-6.925680D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.096194 -1.217578 2.469007 + 2 6 0 2.110311 -2.124849 2.752552 + 3 6 0 2.930689 -2.588298 1.733669 + 4 6 0 2.746633 -2.168163 0.416769 + 5 6 0 1.718343 -1.269014 0.169784 + 6 6 0 0.892480 -0.777860 1.166016 + 7 1 0 0.460368 -0.837240 3.260656 + 8 1 0 2.267469 -2.463107 3.770444 + 9 1 0 3.732171 -3.288941 1.936620 + 10 1 0 0.113705 -0.057467 0.952987 + 11 53 0 1.436959 -0.659985 -1.860284 + 12 6 0 3.643695 -2.687327 -0.698756 + 13 8 0 3.346379 -2.250828 -1.853844 + 14 8 0 4.557430 -3.463168 -0.413653 + 15 6 0 -0.130302 0.681154 -1.403457 + 16 6 0 -1.416018 0.351208 -1.235919 + 17 6 0 -2.383127 1.402259 -0.826126 + 18 6 0 -3.617956 1.544566 -1.463429 + 19 6 0 -2.048587 2.263512 0.220863 + 20 6 0 -4.495439 2.544950 -1.068254 + 21 1 0 -3.887965 0.877132 -2.274355 + 22 6 0 -2.931233 3.261521 0.616813 + 23 1 0 -1.098195 2.143139 0.729975 + 24 6 0 -4.155697 3.404310 -0.026322 + 25 1 0 -5.448369 2.653864 -1.574306 + 26 1 0 -2.662168 3.923018 1.433019 + 27 1 0 -4.846183 4.180790 0.284375 + 28 6 0 -4.597320 -1.777971 -0.727527 + 29 6 0 -3.314896 -1.443901 -0.305193 + 30 6 0 -3.056372 -1.262575 1.052554 + 31 6 0 -4.087116 -1.389182 1.972502 + 32 6 0 -5.382923 -1.722005 1.567064 + 33 6 0 -5.616729 -1.924323 0.207173 + 34 1 0 -4.806049 -1.916568 -1.782705 + 35 1 0 -2.055196 -1.018641 1.390239 + 36 1 0 -3.879042 -1.236587 3.027057 + 37 1 0 -6.613465 -2.188371 -0.132014 + 38 16 0 -2.010002 -1.303247 -1.515691 + 39 1 0 0.213509 1.713702 -1.350591 + 40 6 0 -6.496338 -1.834471 2.571872 + 41 1 0 -6.900892 -0.844535 2.807511 + 42 1 0 -7.316100 -2.446262 2.189077 + 43 1 0 -6.141372 -2.274564 3.506983 + 44 16 0 1.692471 3.801379 -1.237839 + 45 6 0 2.282859 2.915087 0.174038 + 46 6 0 3.412935 2.080606 0.113941 + 47 6 0 1.651014 3.012063 1.428110 + 48 6 0 3.898984 1.421621 1.239063 + 49 1 0 3.925443 1.955542 -0.834976 + 50 6 0 2.143312 2.353647 2.549464 + 51 1 0 0.764393 3.631360 1.523923 + 52 6 0 3.285648 1.553235 2.485187 + 53 1 0 4.778170 0.789385 1.141630 + 54 1 0 1.624209 2.465612 3.498418 + 55 6 0 3.836472 0.874299 3.711498 + 56 1 0 4.437250 1.568717 4.309939 + 57 1 0 3.034588 0.501325 4.354810 + 58 1 0 4.477824 0.030660 3.445051 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1270631 0.0717299 0.0648037 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5053.8322555561 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5053.7760365891 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5053.7669577703 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.00D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 8.99D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999996 -0.000094 -0.002543 -0.001461 Ang= -0.34 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 71824347. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 757. + Iteration 1 A*A^-1 deviation from orthogonality is 5.00D-15 for 4893 3787. + Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 757. + Iteration 1 A^-1*A deviation from orthogonality is 1.04D-13 for 2637 2554. + Error on total polarization charges = 0.06420 + SCF Done: E(RwB97XD) = -8986.06382727 A.U. after 15 cycles + NFock= 15 Conv=0.70D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.70 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000146612 0.000031704 0.000114216 + 2 6 0.000272191 0.000091192 0.000098607 + 3 6 0.000188958 0.000049516 -0.000111568 + 4 6 -0.000196041 -0.000246161 -0.000072708 + 5 6 -0.000169977 0.000352569 0.000048025 + 6 6 0.000027662 0.000079575 -0.000263126 + 7 1 -0.000000340 -0.000059537 -0.000019288 + 8 1 0.000010413 0.000020476 0.000023641 + 9 1 -0.000018725 0.000007467 0.000011731 + 10 1 -0.000197535 -0.000008568 -0.000071596 + 11 53 0.000122209 -0.000000332 0.000161211 + 12 6 0.000183344 0.000001709 0.000187764 + 13 8 -0.000126556 0.000066686 -0.000305890 + 14 8 -0.000133856 0.000078100 0.000035557 + 15 6 0.000067322 -0.000370811 -0.000163030 + 16 6 -0.000065481 0.000205430 0.000102761 + 17 6 -0.000107320 -0.000038027 -0.000074135 + 18 6 -0.000018898 0.000080624 -0.000072206 + 19 6 -0.000131386 -0.000254651 -0.000217706 + 20 6 -0.000048869 -0.000022391 -0.000004369 + 21 1 -0.000019442 0.000082571 -0.000030328 + 22 6 0.000001961 -0.000007198 0.000062228 + 23 1 -0.000099683 -0.000075875 0.000161087 + 24 6 0.000031271 -0.000016440 0.000016001 + 25 1 0.000027168 -0.000006875 -0.000031018 + 26 1 -0.000022128 0.000004621 -0.000001023 + 27 1 -0.000007058 -0.000007850 0.000008340 + 28 6 0.000024311 0.000020557 -0.000025173 + 29 6 -0.000146836 -0.000016003 0.000072393 + 30 6 -0.000004255 0.000017330 0.000036356 + 31 6 0.000042476 0.000066160 -0.000011352 + 32 6 -0.000026051 -0.000051172 -0.000017838 + 33 6 -0.000003919 0.000028469 0.000061952 + 34 1 0.000008256 0.000050801 0.000019717 + 35 1 0.000077732 0.000055034 -0.000052638 + 36 1 0.000007511 -0.000021811 0.000001828 + 37 1 -0.000004525 -0.000028237 0.000009913 + 38 16 0.000285674 -0.000174730 0.000154629 + 39 1 0.000095218 -0.000137707 0.000358487 + 40 6 -0.000004907 -0.000112478 0.000031257 + 41 1 0.000027011 0.000047621 0.000012282 + 42 1 0.000028007 0.000042321 -0.000005401 + 43 1 0.000012526 0.000046663 0.000000853 + 44 16 0.000595067 0.000093345 -0.000178816 + 45 6 -0.000533755 0.000076745 -0.000094504 + 46 6 0.000143439 0.000143360 0.000039717 + 47 6 0.000218931 -0.000039329 0.000150907 + 48 6 -0.000005165 0.000116786 0.000108466 + 49 1 0.000003424 -0.000020023 0.000012784 + 50 6 0.000033502 0.000083628 0.000122106 + 51 1 -0.000055167 0.000061549 -0.000059554 + 52 6 0.000082875 -0.000445927 -0.000454971 + 53 1 -0.000023122 -0.000012220 -0.000004131 + 54 1 -0.000057322 0.000044858 0.000000869 + 55 6 -0.000203950 0.000194158 0.000130309 + 56 1 0.000037236 -0.000023201 0.000057544 + 57 1 0.000046428 0.000023454 0.000066068 + 58 1 -0.000123246 -0.000167522 -0.000137235 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000595067 RMS 0.000133335 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002844310 RMS 0.000285574 + Search for a local minimum. + Step number 66 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 53 54 55 56 57 + 58 59 60 61 62 + 63 64 65 66 + DE= -5.49D-05 DEPred=-6.93D-05 R= 7.92D-01 + TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 5.5206D-01 4.6753D-01 + Trust test= 7.92D-01 RLast= 1.56D-01 DXMaxT set to 4.68D-01 + ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 + ITU= -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 + ITU= -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 + ITU= 0 1 1 0 0 0 + Eigenvalues --- 0.00004 0.00050 0.00407 0.00440 0.00676 + Eigenvalues --- 0.00850 0.00966 0.01340 0.01360 0.01542 + Eigenvalues --- 0.01627 0.01703 0.01736 0.01760 0.01776 + Eigenvalues --- 0.01789 0.01809 0.01829 0.01852 0.01891 + Eigenvalues --- 0.01967 0.02022 0.02096 0.02111 0.02218 + Eigenvalues --- 0.02278 0.02294 0.02367 0.02391 0.02413 + Eigenvalues --- 0.02494 0.02518 0.02566 0.02598 0.02621 + Eigenvalues --- 0.02636 0.02717 0.02739 0.02816 0.02871 + Eigenvalues --- 0.02910 0.02925 0.02934 0.03001 0.03181 + Eigenvalues --- 0.03432 0.03794 0.04307 0.05309 0.05607 + Eigenvalues --- 0.05648 0.05754 0.05786 0.06274 0.07878 + Eigenvalues --- 0.10273 0.10349 0.10743 0.11111 0.11209 + Eigenvalues --- 0.11342 0.11359 0.11372 0.11552 0.11773 + Eigenvalues --- 0.11812 0.11920 0.12050 0.12095 0.12136 + Eigenvalues --- 0.12199 0.12220 0.12374 0.12557 0.12598 + Eigenvalues --- 0.12717 0.12930 0.14086 0.14290 0.14381 + Eigenvalues --- 0.14523 0.14751 0.15091 0.15890 0.16886 + Eigenvalues --- 0.17192 0.17496 0.18061 0.18253 0.18574 + Eigenvalues --- 0.18866 0.19169 0.19192 0.19348 0.19396 + Eigenvalues --- 0.19523 0.19541 0.19699 0.19887 0.19901 + Eigenvalues --- 0.21051 0.21207 0.22527 0.23317 0.24372 + Eigenvalues --- 0.25719 0.26217 0.27089 0.27977 0.28786 + Eigenvalues --- 0.29113 0.29990 0.31574 0.32414 0.33007 + Eigenvalues --- 0.33457 0.33718 0.34003 0.34176 0.34602 + Eigenvalues --- 0.34661 0.34826 0.35530 0.35714 0.35758 + Eigenvalues --- 0.35823 0.35972 0.36016 0.36021 0.36048 + Eigenvalues --- 0.36088 0.36144 0.36212 0.36219 0.36284 + Eigenvalues --- 0.36312 0.36459 0.36652 0.37106 0.37435 + Eigenvalues --- 0.38729 0.39857 0.40242 0.41777 0.42094 + Eigenvalues --- 0.42304 0.42382 0.42453 0.43129 0.45119 + Eigenvalues --- 0.46687 0.47039 0.47245 0.47821 0.47887 + Eigenvalues --- 0.48035 0.48148 0.48693 0.50639 0.51261 + Eigenvalues --- 0.51699 0.51946 0.57700 0.60136 0.64891 + Eigenvalues --- 0.77982 0.88898 1.17378 + Eigenvalue 1 is 3.79D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 0.41573 0.41161 0.40757 0.40585 0.40345 + D104 R14 D38 D45 D46 + 1 0.40173 -0.02259 -0.01176 -0.01128 -0.01097 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 + RFO step: Lambda=-1.24531163D-04. + DIIS inversion failure, remove point 10. + RFO-DIIS uses 9 points instead of 10 + DidBck=T Rises=F RFO-DIIS coefs: 0.18219 0.29387 1.17072 -0.69580 -0.32653 + RFO-DIIS coefs: -0.69304 -0.80933 3.00000 -1.12207 0.00000 + Iteration 1 RMS(Cart)= 0.05934833 RMS(Int)= 0.00115518 + Iteration 2 RMS(Cart)= 0.00182531 RMS(Int)= 0.00000591 + Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000564 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000564 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62663 0.00016 0.00019 -0.00027 -0.00008 2.62656 + R2 2.62708 0.00015 -0.00052 0.00065 0.00013 2.62721 + R3 2.04897 -0.00005 -0.00019 0.00005 -0.00014 2.04883 + R4 2.62252 0.00014 0.00006 0.00008 0.00014 2.62266 + R5 2.04861 0.00002 0.00005 -0.00004 0.00001 2.04861 + R6 2.63521 -0.00003 0.00016 -0.00029 -0.00013 2.63508 + R7 2.04795 -0.00001 -0.00001 -0.00003 -0.00004 2.04791 + R8 2.62315 -0.00018 -0.00016 0.00037 0.00021 2.62336 + R9 2.87751 -0.00006 -0.00014 -0.00074 -0.00088 2.87662 + R10 2.61559 -0.00012 0.00059 -0.00074 -0.00014 2.61545 + R11 4.04034 -0.00046 -0.00223 0.00027 -0.00196 4.03838 + R12 2.04478 0.00010 0.00028 0.00005 0.00033 2.04511 + R13 3.99249 -0.00048 0.00000 -0.00002 -0.00002 3.99247 + R14 8.52610 0.00019 0.00516 -0.02871 -0.02355 8.50254 + R15 2.40014 0.00034 0.00028 0.00039 0.00067 2.40081 + R16 2.32837 -0.00012 -0.00004 -0.00019 -0.00023 2.32814 + R17 2.52828 0.00016 -0.00043 0.00006 -0.00037 2.52791 + R18 2.05898 -0.00010 -0.00077 -0.00015 -0.00092 2.05806 + R19 2.80797 -0.00013 -0.00013 -0.00022 -0.00035 2.80762 + R20 3.36367 -0.00017 -0.00012 0.00083 0.00071 3.36438 + R21 2.63968 0.00013 -0.00019 0.00017 -0.00002 2.63966 + R22 2.63876 -0.00031 -0.00061 -0.00026 -0.00087 2.63789 + R23 2.62319 -0.00003 0.00011 -0.00012 -0.00001 2.62318 + R24 2.04926 -0.00002 0.00014 -0.00009 0.00006 2.04932 + R25 2.62656 0.00000 0.00022 0.00007 0.00029 2.62684 + R26 2.05010 0.00002 -0.00025 0.00038 0.00013 2.05023 + R27 2.63178 0.00001 0.00024 -0.00000 0.00024 2.63201 + R28 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-0.06629 0.00425 -0.36606 + D134 -1.41096 -0.00010 0.06641 -0.06407 0.00234 -1.40862 + D135 0.67466 -0.00004 0.06633 -0.06331 0.00302 0.67768 + D136 2.78192 -0.00013 0.06417 -0.06214 0.00203 2.78395 + Item Value Threshold Converged? + Maximum Force 0.002844 0.000450 NO + RMS Force 0.000286 0.000300 YES + Maximum Displacement 0.270900 0.001800 NO + RMS Displacement 0.059733 0.001200 NO + Predicted change in Energy=-2.103183D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.079225 -1.238600 2.452762 + 2 6 0 2.107462 -2.129443 2.737343 + 3 6 0 2.939238 -2.575878 1.720005 + 4 6 0 2.754116 -2.153006 0.404204 + 5 6 0 1.716018 -1.264991 0.157354 + 6 6 0 0.876846 -0.792840 1.151543 + 7 1 0 0.432645 -0.873628 3.242830 + 8 1 0 2.265379 -2.469388 3.754559 + 9 1 0 3.749371 -3.266392 1.923214 + 10 1 0 0.089132 -0.081837 0.938940 + 11 53 0 1.446885 -0.640073 -1.868452 + 12 6 0 3.658829 -2.659577 -0.710294 + 13 8 0 3.360799 -2.221758 -1.865087 + 14 8 0 4.578212 -3.428742 -0.425782 + 15 6 0 -0.127497 0.691292 -1.407579 + 16 6 0 -1.413324 0.357204 -1.251027 + 17 6 0 -2.385836 1.400667 -0.835345 + 18 6 0 -3.603906 1.568547 -1.498146 + 19 6 0 -2.073411 2.226343 0.245960 + 20 6 0 -4.486652 2.560168 -1.092748 + 21 1 0 -3.856962 0.928093 -2.335894 + 22 6 0 -2.962001 3.214827 0.652890 + 23 1 0 -1.136396 2.084394 0.774103 + 24 6 0 -4.169484 3.383825 -0.015301 + 25 1 0 -5.426121 2.690200 -1.618582 + 26 1 0 -2.710773 3.848313 1.496543 + 27 1 0 -4.864623 4.152908 0.303332 + 28 6 0 -4.599725 -1.735207 -0.751753 + 29 6 0 -3.306918 -1.444060 -0.330356 + 30 6 0 -3.034569 -1.307954 1.030294 + 31 6 0 -4.060554 -1.437609 1.954479 + 32 6 0 -5.367013 -1.728392 1.549901 + 33 6 0 -5.615614 -1.884873 0.186889 + 34 1 0 -4.819667 -1.837837 -1.808685 + 35 1 0 -2.025579 -1.097438 1.366531 + 36 1 0 -3.840935 -1.321114 3.011333 + 37 1 0 -6.620716 -2.115575 -0.151846 + 38 16 0 -2.004020 -1.296639 -1.543500 + 39 1 0 0.214365 1.722675 -1.333613 + 40 6 0 -6.473408 -1.844814 2.561947 + 41 1 0 -6.802319 -0.851586 2.885424 + 42 1 0 -7.339277 -2.363980 2.145918 + 43 1 0 -6.139026 -2.383965 3.451828 + 44 16 0 1.793714 3.800717 -1.233417 + 45 6 0 2.309292 2.901960 0.199140 + 46 6 0 3.439000 2.065086 0.191439 + 47 6 0 1.616876 2.995111 1.421557 + 48 6 0 3.866819 1.399151 1.336168 + 49 1 0 3.997134 1.941742 -0.731693 + 50 6 0 2.050874 2.330066 2.562439 + 51 1 0 0.727698 3.615906 1.476143 + 52 6 0 3.192723 1.525962 2.550536 + 53 1 0 4.747637 0.764236 1.279032 + 54 1 0 1.485046 2.438469 3.484783 + 55 6 0 3.676687 0.836899 3.799255 + 56 1 0 4.246027 1.525149 4.434565 + 57 1 0 2.841663 0.459948 4.396148 + 58 1 0 4.329672 -0.005887 3.559323 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1271283 0.0716989 0.0651835 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5056.4568268336 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5056.4002828762 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5056.3911919137 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.00D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.20D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999985 -0.004218 0.003418 -0.000331 Ang= -0.62 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72206508. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 1023. + Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 3184 752. + Iteration 1 A^-1*A deviation from unit magnitude is 1.30D-14 for 1023. + Iteration 1 A^-1*A deviation from orthogonality is 8.06D-15 for 4241 4207. + Error on total polarization charges = 0.06417 + SCF Done: E(RwB97XD) = -8986.06387580 A.U. after 16 cycles + NFock= 16 Conv=0.61D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.70 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000792 -0.000125391 -0.000005965 + 2 6 -0.000124319 -0.000020160 -0.000069187 + 3 6 -0.000033377 0.000046100 0.000030594 + 4 6 -0.000217983 -0.000093555 0.000103424 + 5 6 0.000030064 0.000051047 -0.000026186 + 6 6 0.000119976 -0.000015453 -0.000181275 + 7 1 0.000013583 -0.000012238 0.000006661 + 8 1 0.000007085 0.000008444 -0.000010971 + 9 1 0.000008496 0.000011376 0.000004358 + 10 1 0.000072225 -0.000182285 0.000010152 + 11 53 -0.000019386 0.000202132 0.000110566 + 12 6 0.000255663 0.000053219 -0.000011150 + 13 8 -0.000109211 0.000079640 -0.000125727 + 14 8 -0.000070028 0.000002508 0.000004515 + 15 6 0.000394051 0.000094329 0.000021915 + 16 6 -0.000052097 -0.000002489 0.000000002 + 17 6 -0.000038107 0.000012303 0.000053013 + 18 6 -0.000019403 -0.000061070 0.000038741 + 19 6 0.000091026 -0.000042111 -0.000007408 + 20 6 0.000023385 0.000022592 0.000017796 + 21 1 0.000010435 -0.000036974 0.000008929 + 22 6 0.000034546 -0.000000928 -0.000023891 + 23 1 -0.000034750 -0.000041916 0.000002508 + 24 6 -0.000027071 -0.000017216 -0.000029723 + 25 1 0.000002017 -0.000003778 -0.000003425 + 26 1 -0.000019457 0.000003111 -0.000006432 + 27 1 -0.000002901 -0.000007465 -0.000000430 + 28 6 0.000008075 -0.000027818 -0.000017389 + 29 6 -0.000057957 0.000037280 -0.000094913 + 30 6 0.000006267 -0.000019644 -0.000007584 + 31 6 -0.000015771 0.000027998 0.000023585 + 32 6 0.000024796 0.000060022 -0.000011415 + 33 6 -0.000028944 -0.000004369 -0.000010750 + 34 1 -0.000002242 0.000025566 0.000024345 + 35 1 -0.000078232 0.000097268 0.000015712 + 36 1 -0.000005153 0.000017587 0.000000949 + 37 1 0.000005755 0.000016195 0.000004554 + 38 16 -0.000015838 -0.000088174 -0.000024134 + 39 1 0.000083671 -0.000132427 -0.000034508 + 40 6 0.000041012 0.000057351 -0.000040814 + 41 1 0.000021976 -0.000045831 0.000011360 + 42 1 -0.000025943 -0.000017236 0.000000431 + 43 1 0.000001916 -0.000026824 0.000031595 + 44 16 -0.000195933 -0.000137807 -0.000210222 + 45 6 -0.000266348 0.000318553 0.000243888 + 46 6 0.000034091 -0.000101578 -0.000047878 + 47 6 0.000191891 0.000087589 -0.000029445 + 48 6 -0.000098164 -0.000140896 0.000178709 + 49 1 -0.000022328 -0.000019274 0.000003309 + 50 6 0.000075678 -0.000058987 0.000037031 + 51 1 0.000019389 0.000015488 -0.000072863 + 52 6 -0.000151813 0.000053034 0.000123120 + 53 1 -0.000015633 -0.000004805 0.000004338 + 54 1 -0.000026055 0.000008237 -0.000009625 + 55 6 0.000186247 0.000117424 0.000009754 + 56 1 0.000055086 -0.000012152 -0.000037222 + 57 1 0.000021546 0.000030817 0.000017744 + 58 1 -0.000064712 -0.000056361 0.000006937 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000394051 RMS 0.000083709 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002231710 RMS 0.000204151 + Search for a local minimum. + Step number 67 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 54 55 56 57 58 + 59 60 61 62 63 + 64 65 66 67 + DE= -4.85D-05 DEPred=-2.10D-05 R= 2.31D+00 + TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 7.8629D-01 6.4615D-01 + Trust test= 2.31D+00 RLast= 2.15D-01 DXMaxT set to 6.46D-01 + ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 + ITU= -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 + ITU= 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 + ITU= 0 0 1 1 0 0 0 + Eigenvalues --- 0.00004 0.00057 0.00427 0.00499 0.00640 + Eigenvalues --- 0.00862 0.01144 0.01304 0.01425 0.01564 + Eigenvalues --- 0.01657 0.01729 0.01743 0.01767 0.01779 + Eigenvalues --- 0.01790 0.01819 0.01829 0.01850 0.01906 + Eigenvalues --- 0.01974 0.02012 0.02097 0.02112 0.02255 + Eigenvalues --- 0.02279 0.02330 0.02362 0.02388 0.02437 + Eigenvalues --- 0.02498 0.02556 0.02586 0.02596 0.02620 + Eigenvalues --- 0.02682 0.02718 0.02738 0.02867 0.02894 + Eigenvalues --- 0.02905 0.02927 0.02974 0.03096 0.03251 + Eigenvalues --- 0.03386 0.04151 0.04598 0.05334 0.05608 + Eigenvalues --- 0.05658 0.05775 0.05787 0.06305 0.07921 + Eigenvalues --- 0.10172 0.10334 0.10744 0.11103 0.11219 + Eigenvalues --- 0.11345 0.11359 0.11373 0.11551 0.11777 + Eigenvalues --- 0.11803 0.11951 0.12067 0.12113 0.12145 + Eigenvalues --- 0.12198 0.12224 0.12375 0.12563 0.12596 + Eigenvalues --- 0.12717 0.12938 0.14183 0.14307 0.14385 + Eigenvalues --- 0.14524 0.14754 0.15047 0.16147 0.16939 + Eigenvalues --- 0.17187 0.17506 0.18008 0.18224 0.18669 + Eigenvalues --- 0.18962 0.19168 0.19267 0.19367 0.19402 + Eigenvalues --- 0.19523 0.19547 0.19721 0.19867 0.20471 + Eigenvalues --- 0.21048 0.21490 0.22579 0.23751 0.24799 + Eigenvalues --- 0.25549 0.25918 0.27154 0.28188 0.28864 + Eigenvalues --- 0.29052 0.30681 0.31602 0.32409 0.33035 + Eigenvalues --- 0.33453 0.33740 0.34044 0.34176 0.34597 + Eigenvalues --- 0.34660 0.34845 0.35541 0.35715 0.35757 + Eigenvalues --- 0.35828 0.35981 0.36015 0.36021 0.36031 + Eigenvalues --- 0.36087 0.36146 0.36181 0.36233 0.36278 + Eigenvalues --- 0.36313 0.36446 0.36644 0.37122 0.37459 + Eigenvalues --- 0.38645 0.39913 0.41054 0.41732 0.42038 + Eigenvalues --- 0.42252 0.42417 0.42726 0.44026 0.44914 + Eigenvalues --- 0.46691 0.47073 0.47232 0.47766 0.47833 + Eigenvalues --- 0.47963 0.48063 0.48737 0.50704 0.51383 + Eigenvalues --- 0.51703 0.52000 0.56699 0.61918 0.66915 + Eigenvalues --- 0.77846 0.87730 1.22873 + Eigenvalue 1 is 3.89D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 -0.41578 -0.41172 -0.40755 -0.40590 -0.40349 + D104 R14 D45 D46 A62 + 1 -0.40185 0.02349 0.01086 0.01057 -0.00919 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 + RFO step: Lambda=-9.04681759D-05. + DidBck=F Rises=F RFO-DIIS coefs: 1.00679 0.10751 -0.36356 0.82920 -0.24260 + RFO-DIIS coefs: -0.33019 -1.17595 -0.47554 1.51321 0.13115 + Iteration 1 RMS(Cart)= 0.04228634 RMS(Int)= 0.00021225 + Iteration 2 RMS(Cart)= 0.00051102 RMS(Int)= 0.00000527 + Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000527 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62656 -0.00007 -0.00020 0.00004 -0.00016 2.62639 + R2 2.62721 0.00001 -0.00015 0.00025 0.00010 2.62732 + R3 2.04883 -0.00001 -0.00000 -0.00007 -0.00008 2.04875 + R4 2.62266 -0.00008 0.00029 -0.00014 0.00015 2.62281 + R5 2.04861 -0.00001 0.00004 -0.00004 0.00001 2.04862 + R6 2.63508 -0.00006 -0.00011 -0.00004 -0.00015 2.63494 + R7 2.04791 -0.00000 0.00005 -0.00004 0.00002 2.04793 + R8 2.62336 -0.00017 -0.00004 0.00006 0.00003 2.62338 + R9 2.87662 0.00003 0.00066 -0.00054 0.00012 2.87674 + R10 2.61545 -0.00036 0.00054 -0.00063 -0.00009 2.61535 + R11 4.03838 -0.00026 -0.00172 0.00071 -0.00101 4.03737 + R12 2.04511 -0.00019 0.00039 -0.00037 0.00002 2.04513 + R13 3.99247 -0.00025 0.00113 -0.00186 -0.00073 3.99175 + R14 8.50254 -0.00002 -0.00753 -0.00594 -0.01347 8.48907 + R15 2.40081 0.00016 -0.00082 0.00066 -0.00017 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-0.00178 -0.00060 -3.13481 + D122 0.00945 0.00003 0.00035 -0.00090 -0.00055 0.00890 + D123 0.02248 0.00014 -0.00307 0.00126 -0.00181 0.02067 + D124 -3.11104 0.00020 -0.00013 -0.00150 -0.00164 -3.11268 + D125 -3.11773 -0.00000 -0.00070 0.00085 0.00016 -3.11757 + D126 0.03194 0.00007 0.00225 -0.00191 0.00033 0.03227 + D127 -0.01971 -0.00006 0.00059 0.00023 0.00082 -0.01889 + D128 3.11384 -0.00012 -0.00233 0.00299 0.00065 3.11449 + D129 3.11981 -0.00001 0.00141 -0.00065 0.00077 3.12058 + D130 -0.02983 -0.00008 -0.00150 0.00211 0.00060 -0.02923 + D131 1.72456 -0.00010 -0.01144 0.00086 -0.01059 1.71398 + D132 -2.47233 -0.00009 -0.01046 0.00066 -0.00980 -2.48213 + D133 -0.36606 -0.00009 -0.01271 0.00195 -0.01076 -0.37682 + D134 -1.40862 -0.00003 -0.00838 -0.00203 -0.01041 -1.41902 + D135 0.67768 -0.00002 -0.00740 -0.00222 -0.00962 0.66806 + D136 2.78395 -0.00002 -0.00965 -0.00094 -0.01058 2.77337 + Item Value Threshold Converged? + Maximum Force 0.002232 0.000450 NO + RMS Force 0.000204 0.000300 YES + Maximum Displacement 0.189008 0.001800 NO + RMS Displacement 0.042441 0.001200 NO + Predicted change in Energy=-2.966181D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.086363 -1.220810 2.457519 + 2 6 0 2.118094 -2.104287 2.751829 + 3 6 0 2.953654 -2.556044 1.739848 + 4 6 0 2.768392 -2.146255 0.420015 + 5 6 0 1.727006 -1.264857 0.163412 + 6 6 0 0.884613 -0.787053 1.152095 + 7 1 0 0.436768 -0.851729 3.243137 + 8 1 0 2.275787 -2.434355 3.772331 + 9 1 0 3.766881 -3.240718 1.950380 + 10 1 0 0.095235 -0.080083 0.932290 + 11 53 0 1.463739 -0.653935 -1.866864 + 12 6 0 3.677839 -2.657550 -0.688540 + 13 8 0 3.378769 -2.231939 -1.847524 + 14 8 0 4.601014 -3.419140 -0.396023 + 15 6 0 -0.118599 0.673093 -1.422805 + 16 6 0 -1.403126 0.333833 -1.266371 + 17 6 0 -2.383499 1.376994 -0.868945 + 18 6 0 -3.599124 1.529168 -1.539996 + 19 6 0 -2.081021 2.218873 0.202545 + 20 6 0 -4.489293 2.521250 -1.152400 + 21 1 0 -3.844309 0.875969 -2.370213 + 22 6 0 -2.977027 3.207825 0.591719 + 23 1 0 -1.146237 2.088968 0.737629 + 24 6 0 -4.182037 3.361139 -0.084662 + 25 1 0 -5.426751 2.639011 -1.684677 + 26 1 0 -2.733627 3.853925 1.428073 + 27 1 0 -4.883029 4.130528 0.220097 + 28 6 0 -4.581422 -1.751923 -0.735195 + 29 6 0 -3.285933 -1.463063 -0.320973 + 30 6 0 -3.007965 -1.317685 1.037638 + 31 6 0 -4.030667 -1.435180 1.966803 + 32 6 0 -5.340054 -1.723120 1.569399 + 33 6 0 -5.594417 -1.889680 0.208704 + 34 1 0 -4.805974 -1.862087 -1.790379 + 35 1 0 -1.996693 -1.109125 1.367799 + 36 1 0 -3.806315 -1.311588 3.021877 + 37 1 0 -6.601668 -2.119292 -0.124313 + 38 16 0 -1.984652 -1.327215 -1.537742 + 39 1 0 0.217885 1.706959 -1.361178 + 40 6 0 -6.442936 -1.823748 2.586946 + 41 1 0 -6.746523 -0.826081 2.921529 + 42 1 0 -7.323053 -2.318635 2.171479 + 43 1 0 -6.115876 -2.378430 3.470016 + 44 16 0 1.811404 3.785766 -1.276726 + 45 6 0 2.287470 2.917836 0.188191 + 46 6 0 3.410811 2.073083 0.226418 + 47 6 0 1.566218 3.042660 1.390823 + 48 6 0 3.804052 1.427790 1.395094 + 49 1 0 3.990504 1.925711 -0.679765 + 50 6 0 1.965114 2.397150 2.555593 + 51 1 0 0.681081 3.671269 1.410039 + 52 6 0 3.099803 1.583697 2.588788 + 53 1 0 4.680407 0.784526 1.373243 + 54 1 0 1.376786 2.528802 3.460664 + 55 6 0 3.545915 0.914925 3.862407 + 56 1 0 4.113891 1.607392 4.494366 + 57 1 0 2.692153 0.565031 4.449263 + 58 1 0 4.188862 0.056036 3.654595 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1263733 0.0719121 0.0655003 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5057.2393134903 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5057.1827011775 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5057.1736129450 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.24D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.97D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999978 0.005536 0.002710 -0.002540 Ang= 0.76 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72442188. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.24D-14 for 615. + Iteration 1 A*A^-1 deviation from orthogonality is 7.25D-15 for 2813 802. + Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 204. + Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3095 2849. + Error on total polarization charges = 0.06407 + SCF Done: E(RwB97XD) = -8986.06383280 A.U. after 16 cycles + NFock= 16 Conv=0.25D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.70 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000214875 -0.000034584 -0.000135841 + 2 6 -0.000070011 -0.000180554 -0.000065906 + 3 6 -0.000088778 0.000044917 0.000090031 + 4 6 -0.000127741 -0.000093466 -0.000026005 + 5 6 0.000108660 0.000096461 0.000101966 + 6 6 0.000094436 -0.000015718 0.000037834 + 7 1 0.000017053 0.000003288 0.000005113 + 8 1 0.000021494 0.000022067 -0.000015233 + 9 1 -0.000007847 0.000014273 0.000043864 + 10 1 0.000109441 -0.000166352 -0.000012479 + 11 53 -0.000205424 -0.000026665 -0.000029407 + 12 6 0.000177260 -0.000068621 0.000165952 + 13 8 -0.000009427 0.000079080 -0.000258371 + 14 8 -0.000082311 0.000067253 0.000001944 + 15 6 0.000325939 0.000259138 -0.000008496 + 16 6 -0.000038147 -0.000009441 -0.000069513 + 17 6 0.000013306 0.000032918 0.000070174 + 18 6 0.000004137 -0.000075490 0.000027107 + 19 6 0.000106799 -0.000059406 0.000066064 + 20 6 0.000016196 0.000037852 -0.000007308 + 21 1 0.000005203 -0.000037587 -0.000007226 + 22 6 0.000016177 -0.000001903 -0.000000438 + 23 1 -0.000013595 -0.000064781 -0.000017801 + 24 6 -0.000020787 0.000004998 -0.000036181 + 25 1 0.000000704 -0.000002767 0.000007080 + 26 1 -0.000010698 -0.000007760 -0.000006396 + 27 1 0.000006637 -0.000005340 -0.000003547 + 28 6 -0.000014742 -0.000069499 -0.000007829 + 29 6 0.000015154 -0.000051757 -0.000040486 + 30 6 -0.000000546 0.000026365 -0.000007901 + 31 6 -0.000047899 -0.000075909 0.000047820 + 32 6 0.000054549 0.000231717 -0.000075181 + 33 6 -0.000005585 -0.000088201 -0.000021378 + 34 1 0.000001156 0.000023822 0.000026976 + 35 1 -0.000107995 0.000112143 0.000083385 + 36 1 -0.000010890 0.000060720 -0.000015271 + 37 1 0.000014421 0.000071348 -0.000011413 + 38 16 -0.000133798 0.000011863 -0.000009448 + 39 1 0.000044867 -0.000079313 0.000008557 + 40 6 0.000072188 0.000128937 -0.000079397 + 41 1 0.000008674 -0.000106047 0.000011034 + 42 1 -0.000059552 -0.000081745 0.000019728 + 43 1 -0.000012170 -0.000065937 0.000043072 + 44 16 -0.000133760 -0.000112030 -0.000093736 + 45 6 -0.000337809 0.000278524 0.000103537 + 46 6 -0.000027805 -0.000062428 0.000029612 + 47 6 0.000085851 0.000063390 0.000002699 + 48 6 0.000121885 -0.000170036 0.000060748 + 49 1 0.000015875 0.000016544 -0.000025660 + 50 6 0.000042137 -0.000114711 -0.000036172 + 51 1 0.000006685 0.000007908 -0.000048696 + 52 6 0.000114985 0.000119045 0.000099798 + 53 1 0.000010066 0.000008877 0.000010141 + 54 1 -0.000006071 0.000003172 0.000011092 + 55 6 0.000075122 0.000072946 -0.000021326 + 56 1 0.000017881 0.000001053 -0.000027118 + 57 1 0.000035679 0.000033130 0.000030997 + 58 1 0.000027645 -0.000005700 0.000014835 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000337809 RMS 0.000084686 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003661837 RMS 0.000282238 + Search for a local minimum. + Step number 68 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 55 56 57 58 59 + 60 61 62 63 64 + 65 66 67 68 + DE= 4.30D-05 DEPred=-2.97D-05 R=-1.45D+00 + Trust test=-1.45D+00 RLast= 8.32D-02 DXMaxT set to 3.23D-01 + ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 + ITU= 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 + ITU= 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 + ITU= 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00004 0.00062 0.00424 0.00537 0.00679 + Eigenvalues --- 0.00918 0.01121 0.01237 0.01506 0.01634 + Eigenvalues --- 0.01701 0.01727 0.01759 0.01773 0.01787 + Eigenvalues --- 0.01807 0.01825 0.01849 0.01873 0.01894 + Eigenvalues --- 0.02010 0.02094 0.02102 0.02132 0.02254 + Eigenvalues --- 0.02280 0.02311 0.02366 0.02387 0.02433 + Eigenvalues --- 0.02531 0.02541 0.02569 0.02595 0.02658 + Eigenvalues --- 0.02673 0.02730 0.02751 0.02865 0.02897 + Eigenvalues --- 0.02903 0.02930 0.03002 0.03111 0.03241 + Eigenvalues --- 0.03464 0.04110 0.04636 0.05370 0.05607 + Eigenvalues --- 0.05659 0.05733 0.05770 0.06290 0.08692 + Eigenvalues --- 0.10137 0.10333 0.10743 0.11093 0.11207 + Eigenvalues --- 0.11349 0.11367 0.11378 0.11551 0.11779 + Eigenvalues --- 0.11804 0.11945 0.12064 0.12107 0.12133 + Eigenvalues --- 0.12201 0.12224 0.12380 0.12555 0.12598 + Eigenvalues --- 0.12709 0.12927 0.14143 0.14311 0.14384 + Eigenvalues --- 0.14529 0.14755 0.15105 0.15997 0.16930 + Eigenvalues --- 0.17181 0.17489 0.18067 0.18249 0.18787 + Eigenvalues --- 0.19047 0.19184 0.19286 0.19359 0.19395 + Eigenvalues --- 0.19523 0.19560 0.19726 0.19950 0.20568 + Eigenvalues --- 0.21062 0.22033 0.22552 0.23615 0.24570 + Eigenvalues --- 0.25631 0.25962 0.27176 0.28113 0.28830 + Eigenvalues --- 0.29214 0.30346 0.31416 0.32419 0.33032 + Eigenvalues --- 0.33450 0.33746 0.34048 0.34176 0.34601 + Eigenvalues --- 0.34659 0.34810 0.35523 0.35717 0.35757 + Eigenvalues --- 0.35831 0.35975 0.36005 0.36021 0.36030 + Eigenvalues --- 0.36087 0.36150 0.36179 0.36230 0.36283 + Eigenvalues --- 0.36310 0.36451 0.36683 0.37012 0.37447 + Eigenvalues --- 0.38648 0.39952 0.40797 0.41706 0.41889 + Eigenvalues --- 0.42235 0.42421 0.42658 0.43300 0.44937 + Eigenvalues --- 0.46657 0.47061 0.47234 0.47809 0.47878 + Eigenvalues --- 0.47940 0.48058 0.48723 0.50653 0.51289 + Eigenvalues --- 0.51690 0.51976 0.56501 0.61080 0.65386 + Eigenvalues --- 0.78048 0.88821 1.34324 + Eigenvalue 1 is 4.06D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 -0.41522 -0.41152 -0.40688 -0.40538 -0.40318 + D104 R14 D133 D131 D132 + 1 -0.40168 0.03011 0.01855 0.01769 0.01714 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 + RFO step: Lambda=-7.51234149D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 7 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.35746 0.09450 0.24573 0.00000 0.30231 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.04873246 RMS(Int)= 0.00077617 + Iteration 2 RMS(Cart)= 0.00106579 RMS(Int)= 0.00000312 + Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000302 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62639 0.00002 0.00030 -0.00002 0.00028 2.62668 + R2 2.62732 -0.00015 -0.00043 0.00020 -0.00022 2.62709 + R3 2.04875 -0.00000 0.00006 -0.00003 0.00002 2.04878 + R4 2.62281 -0.00012 -0.00027 -0.00010 -0.00036 2.62245 + R5 2.04862 -0.00002 -0.00000 -0.00003 -0.00003 2.04859 + R6 2.63494 0.00005 0.00034 -0.00003 0.00030 2.63524 + R7 2.04793 -0.00000 -0.00002 -0.00001 -0.00003 2.04790 + R8 2.62338 -0.00003 -0.00021 0.00014 -0.00007 2.62331 + R9 2.87674 0.00004 0.00005 0.00047 0.00052 2.87726 + R10 2.61535 -0.00023 0.00018 0.00002 0.00020 2.61556 + R11 4.03737 -0.00004 0.00209 -0.00155 0.00054 4.03791 + R12 2.04513 -0.00019 -0.00037 -0.00009 -0.00046 2.04468 + R13 3.99175 -0.00003 0.00010 -0.00084 -0.00074 3.99101 + R14 8.48907 0.00017 0.02950 -0.00302 0.02648 8.51556 + R15 2.40065 0.00027 0.00010 0.00001 0.00011 2.40076 + R16 2.32815 -0.00010 -0.00008 -0.00006 -0.00014 2.32802 + R17 2.52798 0.00014 0.00008 -0.00003 0.00006 2.52804 + R18 2.05789 -0.00003 0.00038 -0.00033 0.00006 2.05795 + R19 2.80754 -0.00020 0.00012 -0.00038 -0.00026 2.80728 + R20 3.36504 0.00007 -0.00132 0.00099 -0.00033 3.36470 + R21 2.63968 -0.00008 -0.00019 0.00000 -0.00018 2.63950 + R22 2.63774 -0.00005 0.00033 -0.00033 -0.00000 2.63773 + R23 2.62315 0.00001 0.00006 -0.00007 -0.00001 2.62314 + R24 2.04932 0.00003 0.00003 0.00004 0.00007 2.04940 + R25 2.62686 0.00000 -0.00010 0.00007 -0.00003 2.62683 + R26 2.05017 0.00000 -0.00012 0.00009 -0.00003 2.05013 + R27 2.63201 0.00001 -0.00003 0.00004 0.00001 2.63201 + R28 2.04930 -0.00000 0.00001 -0.00002 -0.00001 2.04928 + R29 2.62736 0.00006 0.00009 0.00003 0.00012 2.62748 + R30 2.04944 -0.00002 -0.00001 -0.00002 -0.00003 2.04941 + R31 2.04948 -0.00001 -0.00000 -0.00001 -0.00001 2.04947 + R32 2.62754 0.00002 0.00048 -0.00012 0.00036 2.62791 + R33 2.62942 -0.00007 -0.00074 0.00024 -0.00050 2.62892 + R34 2.04926 -0.00003 0.00004 -0.00001 0.00003 2.04929 + R35 2.63495 0.00010 -0.00032 -0.00000 -0.00032 2.63463 + R36 3.37638 0.00008 -0.00128 0.00042 -0.00087 3.37551 + R37 2.62057 0.00003 0.00059 -0.00014 0.00046 2.62103 + R38 2.04857 -0.00010 0.00032 -0.00008 0.00024 2.04881 + R39 2.64247 -0.00006 -0.00039 -0.00006 -0.00045 2.64202 + R40 2.05171 -0.00001 -0.00009 0.00004 -0.00005 2.05166 + R41 2.63475 -0.00006 0.00025 0.00011 0.00035 2.63510 + R42 2.84206 -0.00005 -0.00002 0.00003 0.00001 2.84207 + R43 2.05118 -0.00000 0.00003 0.00002 0.00004 2.05123 + R44 2.06962 -0.00010 -0.00023 -0.00013 -0.00036 2.06926 + R45 2.06329 0.00007 0.00039 0.00007 0.00045 2.06375 + R46 2.06530 0.00007 -0.00009 0.00007 -0.00002 2.06528 + R47 3.34109 0.00008 0.00034 0.00008 0.00042 3.34151 + R48 2.65704 0.00018 0.00019 0.00059 0.00079 2.65783 + R49 2.66050 -0.00007 -0.00023 -0.00040 -0.00063 2.65987 + R50 2.62994 0.00013 -0.00011 -0.00013 -0.00024 2.62970 + R51 2.05184 0.00002 -0.00001 -0.00003 -0.00004 2.05180 + R52 2.62698 0.00009 0.00043 0.00022 0.00066 2.62764 + R53 2.05189 0.00001 -0.00007 0.00010 0.00004 2.05192 + R54 2.63560 0.00003 0.00041 0.00011 0.00052 2.63611 + R55 2.05474 -0.00000 -0.00005 0.00005 -0.00000 2.05474 + R56 2.63908 0.00002 0.00002 -0.00046 -0.00043 2.63865 + R57 2.05504 0.00001 0.00000 0.00000 0.00001 2.05505 + R58 2.84614 -0.00002 0.00010 -0.00020 -0.00010 2.84604 + R59 2.07137 0.00000 -0.00022 0.00024 0.00002 2.07139 + R60 2.06641 -0.00001 0.00018 -0.00008 0.00010 2.06651 + R61 2.06513 0.00001 -0.00006 0.00018 0.00012 2.06525 + A1 2.10003 -0.00002 -0.00026 -0.00000 -0.00026 2.09978 + A2 2.10336 0.00000 0.00005 0.00001 0.00006 2.10343 + A3 2.07972 0.00002 0.00023 -0.00002 0.00020 2.07992 + A4 2.09371 0.00000 0.00010 0.00003 0.00013 2.09385 + A5 2.09540 -0.00001 0.00007 -0.00016 -0.00009 2.09530 + A6 2.09404 0.00000 -0.00016 0.00011 -0.00005 2.09399 + A7 2.11124 -0.00002 0.00015 0.00005 0.00020 2.11144 + A8 2.11268 -0.00004 -0.00054 0.00004 -0.00049 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A80 2.07950 -0.00002 -0.00012 0.00014 0.00002 2.07953 + A81 2.12652 -0.00003 -0.00053 0.00015 -0.00039 2.12614 + A82 2.07609 -0.00003 -0.00011 0.00020 0.00009 2.07618 + A83 2.08049 0.00006 0.00062 -0.00034 0.00028 2.08078 + A84 2.12258 -0.00010 -0.00048 -0.00007 -0.00056 2.12203 + A85 2.07736 0.00006 0.00019 0.00017 0.00037 2.07772 + A86 2.08324 0.00004 0.00029 -0.00010 0.00019 2.08343 + A87 2.12179 0.00010 0.00057 -0.00008 0.00049 2.12228 + A88 2.07817 -0.00005 0.00001 -0.00031 -0.00030 2.07787 + A89 2.08323 -0.00005 -0.00058 0.00039 -0.00019 2.08303 + A90 2.04321 -0.00001 -0.00017 0.00016 0.00000 2.04321 + A91 2.12299 0.00000 0.00025 -0.00115 -0.00089 2.12210 + A92 2.11695 0.00001 -0.00008 0.00095 0.00087 2.11782 + A93 1.93961 -0.00007 -0.00026 -0.00024 -0.00050 1.93910 + A94 1.94406 0.00005 0.00006 0.00027 0.00033 1.94439 + A95 1.94169 0.00003 0.00107 -0.00086 0.00021 1.94190 + A96 1.87265 -0.00001 -0.00105 0.00132 0.00027 1.87293 + A97 1.87684 -0.00001 -0.00024 -0.00032 -0.00055 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0.00016 -0.00013 0.00003 3.13847 + D71 -3.13478 0.00001 -0.00013 0.00042 0.00029 -3.13449 + D72 0.00316 0.00000 0.00009 0.00012 0.00021 0.00337 + D73 0.00392 -0.00003 0.00026 -0.00120 -0.00094 0.00298 + D74 3.11593 0.00003 -0.00120 0.00063 -0.00058 3.11535 + D75 3.13690 -0.00003 -0.00034 -0.00120 -0.00153 3.13536 + D76 -0.03428 0.00002 -0.00180 0.00063 -0.00117 -0.03545 + D77 0.01716 0.00000 -0.00028 0.00071 0.00043 0.01759 + D78 -3.13719 -0.00001 -0.00119 0.00060 -0.00058 -3.13777 + D79 -3.11585 0.00001 0.00032 0.00071 0.00102 -3.11482 + D80 0.01299 -0.00000 -0.00058 0.00060 0.00001 0.01300 + D81 -0.02279 0.00003 -0.00021 0.00077 0.00056 -0.02223 + D82 3.12345 0.00005 0.00066 0.00159 0.00225 3.12570 + D83 -3.13442 -0.00001 0.00142 -0.00114 0.00027 -3.13415 + D84 0.01182 0.00002 0.00228 -0.00032 0.00196 0.01378 + D85 2.11692 0.00016 0.02599 0.00184 0.02784 2.14475 + D86 -1.05452 0.00020 0.02445 0.00372 0.02816 -1.02635 + D87 0.02115 -0.00001 0.00019 0.00016 0.00034 0.02149 + D88 -3.13208 0.00001 0.00106 -0.00017 0.00089 -3.13119 + D89 -3.12509 -0.00003 -0.00067 -0.00066 -0.00133 -3.12642 + D90 0.00487 -0.00002 0.00020 -0.00099 -0.00079 0.00408 + D91 -0.00047 -0.00002 -0.00021 -0.00064 -0.00085 -0.00131 + D92 -3.12291 -0.00007 -0.00215 -0.00154 -0.00369 -3.12660 + D93 -3.13040 -0.00003 -0.00108 -0.00031 -0.00139 -3.13179 + D94 0.03034 -0.00009 -0.00302 -0.00122 -0.00424 0.02611 + D95 -0.01877 0.00002 0.00025 0.00020 0.00045 -0.01832 + D96 3.13562 0.00003 0.00116 0.00031 0.00147 3.13709 + D97 3.10354 0.00007 0.00223 0.00111 0.00334 3.10687 + D98 -0.02525 0.00008 0.00313 0.00122 0.00435 -0.02090 + D99 1.33035 0.00001 0.05612 0.00470 0.06082 1.39117 + D100 -2.86330 0.00008 0.05593 0.00479 0.06072 -2.80258 + D101 -0.74770 0.00000 0.05487 0.00421 0.05908 -0.68862 + D102 -1.79151 -0.00005 0.05411 0.00377 0.05788 -1.73363 + D103 0.29803 0.00002 0.05392 0.00386 0.05778 0.35580 + D104 2.41362 -0.00006 0.05286 0.00328 0.05614 2.46976 + D105 1.12787 0.00016 -0.00788 -0.00211 -0.01000 1.11788 + D106 -2.02302 -0.00040 -0.00976 -0.00111 -0.01088 -2.03390 + D107 3.10426 -0.00063 -0.00280 0.00098 -0.00182 3.10243 + D108 -0.03044 -0.00041 -0.00084 0.00139 0.00054 -0.02990 + D109 -0.02853 -0.00010 -0.00103 0.00003 -0.00100 -0.02954 + D110 3.11996 0.00012 0.00093 0.00043 0.00136 3.12132 + D111 -3.10252 0.00062 0.00255 -0.00054 0.00201 -3.10052 + D112 0.02527 0.00042 0.00086 0.00028 0.00114 0.02641 + D113 0.03031 0.00009 0.00077 0.00040 0.00117 0.03147 + D114 -3.12509 -0.00011 -0.00092 0.00122 0.00030 -3.12478 + D115 0.00345 -0.00002 0.00052 -0.00086 -0.00034 0.00310 + D116 -3.14149 0.00014 0.00173 -0.00043 0.00130 -3.14019 + D117 3.13813 -0.00024 -0.00144 -0.00127 -0.00272 3.13542 + D118 -0.00681 -0.00008 -0.00023 -0.00083 -0.00107 -0.00788 + D119 -0.00706 0.00003 -0.00001 -0.00000 -0.00001 -0.00707 + D120 3.13665 -0.00013 -0.00124 0.00035 -0.00090 3.13576 + D121 -3.13481 0.00024 0.00169 -0.00084 0.00085 -3.13396 + D122 0.00890 0.00008 0.00046 -0.00049 -0.00003 0.00887 + D123 0.02067 0.00015 0.00028 0.00123 0.00150 0.02217 + D124 -3.11268 0.00020 -0.00218 0.00585 0.00367 -3.10901 + D125 -3.11757 -0.00001 -0.00094 0.00079 -0.00015 -3.11772 + D126 0.03227 0.00004 -0.00340 0.00541 0.00202 0.03429 + D127 -0.01889 -0.00016 -0.00053 -0.00080 -0.00134 -0.02023 + D128 3.11449 -0.00021 0.00192 -0.00542 -0.00351 3.11098 + D129 3.12058 0.00000 0.00071 -0.00116 -0.00045 3.12013 + D130 -0.02923 -0.00005 0.00315 -0.00578 -0.00262 -0.03185 + D131 1.71398 -0.00005 0.03638 -0.05719 -0.02081 1.69317 + D132 -2.48213 -0.00008 0.03492 -0.05551 -0.02058 -2.50271 + D133 -0.37682 -0.00001 0.03615 -0.05606 -0.01992 -0.39673 + D134 -1.41902 0.00001 0.03382 -0.05237 -0.01855 -1.43757 + D135 0.66806 -0.00002 0.03236 -0.05068 -0.01832 0.64974 + D136 2.77337 0.00005 0.03358 -0.05123 -0.01765 2.75572 + Item Value Threshold Converged? + Maximum Force 0.003662 0.000450 NO + RMS Force 0.000282 0.000300 YES + Maximum Displacement 0.245991 0.001800 NO + RMS Displacement 0.048983 0.001200 NO + Predicted change in Energy=-2.310956D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.098090 -1.205243 2.474905 + 2 6 0 2.123461 -2.095941 2.770382 + 3 6 0 2.952074 -2.559569 1.758319 + 4 6 0 2.765872 -2.155609 0.436654 + 5 6 0 1.729834 -1.268382 0.178698 + 6 6 0 0.894790 -0.778113 1.167664 + 7 1 0 0.454592 -0.826180 3.260805 + 8 1 0 2.282155 -2.421492 3.792163 + 9 1 0 3.760976 -3.248796 1.970569 + 10 1 0 0.109342 -0.067732 0.945978 + 11 53 0 1.457624 -0.673262 -1.855388 + 12 6 0 3.671099 -2.676845 -0.671105 + 13 8 0 3.373701 -2.254296 -1.831704 + 14 8 0 4.589837 -3.442631 -0.375895 + 15 6 0 -0.118348 0.660737 -1.411439 + 16 6 0 -1.403567 0.325742 -1.251280 + 17 6 0 -2.378701 1.373818 -0.854406 + 18 6 0 -3.596657 1.526254 -1.520957 + 19 6 0 -2.068891 2.219252 0.212176 + 20 6 0 -4.482196 2.522773 -1.134158 + 21 1 0 -3.847142 0.869630 -2.346930 + 22 6 0 -2.960253 3.212726 0.600444 + 23 1 0 -1.132308 2.088252 0.743800 + 24 6 0 -4.167648 3.366616 -0.071669 + 25 1 0 -5.421683 2.640909 -1.662748 + 26 1 0 -2.711518 3.861844 1.432862 + 27 1 0 -4.864881 4.139624 0.232535 + 28 6 0 -4.586993 -1.777801 -0.728093 + 29 6 0 -3.300576 -1.458467 -0.307375 + 30 6 0 -3.039875 -1.274127 1.049759 + 31 6 0 -4.071234 -1.384315 1.970572 + 32 6 0 -5.371147 -1.703481 1.566798 + 33 6 0 -5.607896 -1.908081 0.207923 + 34 1 0 -4.798235 -1.916928 -1.782618 + 35 1 0 -2.036065 -1.039537 1.385598 + 36 1 0 -3.860902 -1.229550 3.024390 + 37 1 0 -6.607939 -2.161088 -0.129906 + 38 16 0 -1.991059 -1.334117 -1.515834 + 39 1 0 0.221536 1.693909 -1.356708 + 40 6 0 -6.483647 -1.800760 2.574160 + 41 1 0 -6.850509 -0.803196 2.837427 + 42 1 0 -7.326519 -2.372990 2.180744 + 43 1 0 -6.140589 -2.277043 3.496057 + 44 16 0 1.745310 3.788915 -1.296464 + 45 6 0 2.272090 2.926495 0.154550 + 46 6 0 3.402233 2.089294 0.156774 + 47 6 0 1.590169 3.047841 1.379880 + 48 6 0 3.839303 1.448986 1.312399 + 49 1 0 3.953201 1.946075 -0.767784 + 50 6 0 2.032992 2.407321 2.531878 + 51 1 0 0.701611 3.670105 1.427628 + 52 6 0 3.174385 1.603020 2.528993 + 53 1 0 4.719598 0.812698 1.262577 + 54 1 0 1.474405 2.536640 3.455934 + 55 6 0 3.671061 0.943355 3.788504 + 56 1 0 4.271234 1.637956 4.387527 + 57 1 0 2.841546 0.605536 4.415909 + 58 1 0 4.298747 0.077948 3.561632 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1267612 0.0718229 0.0651291 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.5868805776 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.5304406981 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.5213417548 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.01D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.06D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999991 0.003475 -0.002190 0.000772 Ang= 0.48 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72206508. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 4903. + Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 2210 1021. + Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 4903. + Iteration 1 A^-1*A deviation from orthogonality is 7.22D-15 for 2650 2562. + Error on total polarization charges = 0.06419 + SCF Done: E(RwB97XD) = -8986.06391750 A.U. after 16 cycles + NFock= 16 Conv=0.47D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000015950 -0.000027602 -0.000075566 + 2 6 0.000004419 0.000098198 0.000060670 + 3 6 -0.000004330 -0.000033095 -0.000048630 + 4 6 0.000037772 -0.000008006 0.000039204 + 5 6 0.000063677 0.000004801 0.000056579 + 6 6 0.000010707 -0.000142647 -0.000063226 + 7 1 -0.000001482 -0.000001996 0.000007934 + 8 1 0.000011817 0.000003383 0.000013260 + 9 1 -0.000004057 -0.000008351 0.000001318 + 10 1 -0.000077712 -0.000023580 -0.000029412 + 11 53 -0.000009047 -0.000123073 0.000048383 + 12 6 -0.000070081 0.000023784 -0.000011282 + 13 8 -0.000079633 0.000121659 -0.000030422 + 14 8 0.000033615 -0.000042071 0.000028932 + 15 6 -0.000062284 -0.000073712 -0.000145322 + 16 6 0.000049148 -0.000035619 0.000010578 + 17 6 -0.000024201 0.000008227 -0.000007887 + 18 6 0.000004535 0.000013758 0.000011256 + 19 6 -0.000045705 -0.000007093 -0.000054002 + 20 6 0.000005878 0.000020301 -0.000001921 + 21 1 0.000000331 0.000004616 -0.000001802 + 22 6 0.000013949 -0.000001616 -0.000006961 + 23 1 0.000001157 -0.000022831 0.000010546 + 24 6 0.000002269 0.000001515 0.000011886 + 25 1 0.000000206 -0.000002252 -0.000001908 + 26 1 -0.000006613 0.000006791 -0.000003673 + 27 1 -0.000001289 -0.000001060 -0.000002666 + 28 6 -0.000005402 0.000019964 0.000006479 + 29 6 -0.000005487 0.000024333 -0.000012476 + 30 6 0.000005224 0.000004960 -0.000018345 + 31 6 0.000003197 0.000035735 -0.000002928 + 32 6 -0.000018326 -0.000122944 0.000019990 + 33 6 0.000016578 0.000041936 0.000004863 + 34 1 -0.000001227 -0.000008702 0.000005318 + 35 1 0.000082796 0.000012129 0.000032593 + 36 1 -0.000009033 -0.000013632 -0.000005153 + 37 1 0.000000684 -0.000020487 0.000006736 + 38 16 0.000108463 0.000013573 0.000063843 + 39 1 -0.000031041 0.000070903 0.000041356 + 40 6 -0.000063563 -0.000091701 0.000000053 + 41 1 0.000028574 0.000053815 0.000014490 + 42 1 0.000013775 0.000052105 -0.000013816 + 43 1 0.000022441 0.000037942 -0.000030634 + 44 16 -0.000000005 0.000042710 -0.000035074 + 45 6 0.000017145 -0.000062475 0.000018423 + 46 6 0.000025727 0.000012587 0.000009248 + 47 6 0.000037595 0.000014099 0.000038456 + 48 6 -0.000030606 0.000091681 -0.000040441 + 49 1 -0.000015075 -0.000019691 0.000038933 + 50 6 -0.000016083 0.000072731 0.000027231 + 51 1 0.000012764 0.000000054 0.000004252 + 52 6 -0.000008612 -0.000028482 -0.000019252 + 53 1 -0.000004091 0.000017077 -0.000003091 + 54 1 0.000002001 0.000004665 -0.000004055 + 55 6 -0.000128549 -0.000080709 -0.000035918 + 56 1 -0.000019111 -0.000012750 0.000025899 + 57 1 0.000156317 0.000124641 0.000055286 + 58 1 -0.000014168 -0.000038496 -0.000008133 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000156317 RMS 0.000043952 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000707995 RMS 0.000076965 + Search for a local minimum. + Step number 69 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 + DE= -8.47D-05 DEPred=-2.31D-05 R= 3.67D+00 + TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.4335D-01 5.0689D-01 + Trust test= 3.67D+00 RLast= 1.69D-01 DXMaxT set to 5.07D-01 + ITU= 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 + ITU= 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 + ITU= -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 + ITU= 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00004 0.00033 0.00396 0.00552 0.00683 + Eigenvalues --- 0.00922 0.01109 0.01312 0.01540 0.01632 + Eigenvalues --- 0.01695 0.01742 0.01769 0.01780 0.01786 + Eigenvalues --- 0.01812 0.01826 0.01840 0.01851 0.01927 + Eigenvalues --- 0.02049 0.02097 0.02120 0.02127 0.02253 + Eigenvalues --- 0.02268 0.02324 0.02369 0.02391 0.02431 + Eigenvalues --- 0.02535 0.02552 0.02587 0.02597 0.02644 + Eigenvalues --- 0.02685 0.02735 0.02779 0.02838 0.02870 + Eigenvalues --- 0.02903 0.02928 0.02942 0.03168 0.03325 + Eigenvalues --- 0.03432 0.04155 0.04465 0.05481 0.05621 + Eigenvalues --- 0.05673 0.05762 0.05895 0.06348 0.08006 + Eigenvalues --- 0.10321 0.10357 0.10743 0.11106 0.11243 + Eigenvalues --- 0.11348 0.11363 0.11377 0.11557 0.11777 + Eigenvalues --- 0.11801 0.11945 0.12068 0.12101 0.12185 + Eigenvalues --- 0.12200 0.12224 0.12404 0.12561 0.12592 + Eigenvalues --- 0.12713 0.12995 0.14075 0.14354 0.14398 + Eigenvalues --- 0.14524 0.14750 0.15058 0.16236 0.16941 + Eigenvalues --- 0.17205 0.17495 0.18051 0.18312 0.18846 + Eigenvalues --- 0.18976 0.19184 0.19311 0.19374 0.19436 + Eigenvalues --- 0.19523 0.19569 0.19852 0.19978 0.20336 + Eigenvalues --- 0.21201 0.22286 0.23130 0.23759 0.24845 + Eigenvalues --- 0.25734 0.26344 0.27277 0.28063 0.28820 + Eigenvalues --- 0.29129 0.30495 0.32249 0.32448 0.32959 + Eigenvalues --- 0.33455 0.33743 0.34066 0.34178 0.34600 + Eigenvalues --- 0.34685 0.34902 0.35563 0.35716 0.35760 + Eigenvalues --- 0.35834 0.35995 0.36020 0.36030 0.36079 + Eigenvalues --- 0.36113 0.36154 0.36223 0.36261 0.36305 + Eigenvalues --- 0.36327 0.36447 0.36654 0.37173 0.37521 + Eigenvalues --- 0.38670 0.39978 0.40873 0.41809 0.42012 + Eigenvalues --- 0.42304 0.42470 0.42766 0.43322 0.45203 + Eigenvalues --- 0.46753 0.47076 0.47262 0.47833 0.47880 + Eigenvalues --- 0.47966 0.48070 0.48788 0.50667 0.51381 + Eigenvalues --- 0.51712 0.52034 0.57931 0.62027 0.67272 + Eigenvalues --- 0.78117 0.89210 1.26737 + Eigenvalue 1 is 4.37D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 -0.41270 -0.41057 -0.40382 -0.40328 -0.40169 + D104 R14 D131 D132 D133 + 1 -0.40116 0.04021 -0.03973 -0.03859 -0.03763 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 + RFO step: Lambda=-6.83781751D-05. + DidBck=T Rises=F RFO-DIIS coefs: 0.53156 0.80886 -0.18833 0.15418 -0.79067 + RFO-DIIS coefs: 1.46524 -0.25522 -0.27186 -0.57987 0.12611 + Iteration 1 RMS(Cart)= 0.01444266 RMS(Int)= 0.00006607 + Iteration 2 RMS(Cart)= 0.00009696 RMS(Int)= 0.00000551 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000551 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62668 0.00002 -0.00004 -0.00015 -0.00019 2.62649 + R2 2.62709 -0.00003 -0.00023 0.00013 -0.00010 2.62699 + R3 2.04878 0.00000 0.00006 -0.00007 -0.00000 2.04878 + R4 2.62245 0.00009 0.00002 -0.00008 -0.00006 2.62239 + R5 2.04859 0.00001 0.00000 -0.00001 -0.00001 2.04858 + R6 2.63524 -0.00003 0.00001 -0.00012 -0.00011 2.63513 + R7 2.04790 0.00001 0.00001 -0.00004 -0.00002 2.04787 + R8 2.62331 -0.00017 -0.00016 0.00031 0.00015 2.62346 + R9 2.87726 -0.00009 -0.00002 -0.00034 -0.00036 2.87690 + R10 2.61556 -0.00019 0.00027 -0.00017 0.00010 2.61565 + R11 4.03791 -0.00008 0.00007 -0.00010 -0.00003 4.03788 + R12 2.04468 0.00002 0.00032 -0.00041 -0.00008 2.04459 + R13 3.99101 -0.00001 -0.00055 -0.00015 -0.00070 3.99031 + R14 8.51556 0.00012 -0.01590 -0.00228 -0.01818 8.49738 + R15 2.40076 0.00008 -0.00018 0.00011 -0.00006 2.40069 + R16 2.32802 0.00006 0.00011 -0.00006 0.00005 2.32807 + R17 2.52804 -0.00016 0.00006 -0.00021 -0.00016 2.52789 + R18 2.05795 0.00003 0.00003 -0.00000 0.00003 2.05797 + R19 2.80728 0.00004 -0.00003 -0.00003 -0.00005 2.80723 + R20 3.36470 -0.00014 -0.00062 0.00008 -0.00054 3.36416 + R21 2.63950 0.00001 0.00008 -0.00020 -0.00012 2.63937 + R22 2.63773 -0.00004 0.00020 -0.00023 -0.00003 2.63771 + R23 2.62314 0.00003 -0.00005 0.00003 -0.00002 2.62313 + R24 2.04940 -0.00000 -0.00004 0.00011 0.00006 2.04946 + R25 2.62683 -0.00000 0.00001 -0.00004 -0.00003 2.62680 + R26 2.05013 0.00001 0.00002 -0.00012 -0.00010 2.05004 + R27 2.63201 -0.00000 -0.00001 0.00005 0.00004 2.63206 + R28 2.04928 -0.00000 -0.00000 0.00000 0.00000 2.04928 + R29 2.62748 -0.00002 -0.00003 0.00006 0.00002 2.62750 + R30 2.04941 0.00000 0.00002 -0.00000 0.00001 2.04943 + R31 2.04947 0.00000 0.00001 -0.00001 -0.00000 2.04947 + R32 2.62791 -0.00001 -0.00034 -0.00009 -0.00043 2.62748 + R33 2.62892 -0.00002 0.00031 0.00005 0.00036 2.62928 + R34 2.04929 -0.00000 0.00001 -0.00001 0.00001 2.04930 + R35 2.63463 0.00003 0.00014 -0.00000 0.00014 2.63477 + R36 3.37551 -0.00004 -0.00002 -0.00013 -0.00015 3.37536 + R37 2.62103 0.00001 -0.00037 -0.00009 -0.00046 2.62057 + R38 2.04881 0.00009 -0.00009 0.00011 0.00002 2.04883 + R39 2.64202 0.00001 0.00034 0.00002 0.00036 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-3.13205 + D94 0.02611 0.00003 0.00040 0.00053 0.00093 0.02703 + D95 -0.01832 0.00000 0.00032 -0.00062 -0.00029 -0.01861 + D96 3.13709 -0.00000 0.00011 -0.00015 -0.00004 3.13705 + D97 3.10687 -0.00003 -0.00040 -0.00110 -0.00151 3.10537 + D98 -0.02090 -0.00004 -0.00062 -0.00064 -0.00126 -0.02216 + D99 1.39117 -0.00004 -0.03415 -0.00033 -0.03448 1.35669 + D100 -2.80258 -0.00005 -0.03362 -0.00027 -0.03389 -2.83647 + D101 -0.68862 0.00000 -0.03353 0.00017 -0.03336 -0.72198 + D102 -1.73363 -0.00001 -0.03341 0.00016 -0.03325 -1.76688 + D103 0.35580 -0.00002 -0.03288 0.00022 -0.03266 0.32314 + D104 2.46976 0.00003 -0.03279 0.00067 -0.03212 2.43764 + D105 1.11788 -0.00023 0.00770 0.00583 0.01353 1.13141 + D106 -2.03390 -0.00028 0.00995 0.00355 0.01350 -2.02040 + D107 3.10243 -0.00002 0.00339 -0.00381 -0.00041 3.10202 + D108 -0.02990 -0.00004 0.00227 -0.00315 -0.00088 -0.03077 + D109 -0.02954 0.00003 0.00128 -0.00166 -0.00038 -0.02992 + D110 3.12132 0.00000 0.00016 -0.00101 -0.00084 3.12048 + D111 -3.10052 0.00005 -0.00279 0.00292 0.00014 -3.10038 + D112 0.02641 0.00002 -0.00304 0.00313 0.00009 0.02651 + D113 0.03147 0.00001 -0.00064 0.00075 0.00011 0.03158 + D114 -3.12478 -0.00003 -0.00090 0.00097 0.00007 -3.12472 + D115 0.00310 -0.00004 -0.00091 0.00089 -0.00003 0.00308 + D116 -3.14019 -0.00001 -0.00060 0.00064 0.00003 -3.14016 + D117 3.13542 -0.00001 0.00021 0.00023 0.00044 3.13586 + D118 -0.00788 0.00001 0.00052 -0.00002 0.00050 -0.00738 + D119 -0.00707 -0.00004 -0.00037 0.00095 0.00058 -0.00649 + D120 3.13576 -0.00002 -0.00042 0.00043 0.00001 3.13577 + D121 -3.13396 -0.00000 -0.00011 0.00073 0.00062 -3.13334 + D122 0.00887 0.00002 -0.00016 0.00022 0.00005 0.00892 + D123 0.02217 0.00001 -0.00014 0.00084 0.00069 0.02286 + D124 -3.10901 0.00003 0.00218 -0.00060 0.00156 -3.10745 + D125 -3.11772 -0.00001 -0.00046 0.00109 0.00063 -3.11708 + D126 0.03429 0.00000 0.00186 -0.00035 0.00151 0.03579 + D127 -0.02023 0.00003 0.00078 -0.00175 -0.00097 -0.02119 + D128 3.11098 0.00001 -0.00152 -0.00030 -0.00183 3.10915 + D129 3.12013 0.00001 0.00083 -0.00123 -0.00039 3.11973 + D130 -0.03185 -0.00001 -0.00147 0.00022 -0.00126 -0.03311 + D131 1.69317 -0.00004 -0.03039 -0.00020 -0.03060 1.66257 + D132 -2.50271 -0.00013 -0.03067 -0.00023 -0.03090 -2.53361 + D133 -0.39673 -0.00004 -0.03051 0.00062 -0.02989 -0.42662 + D134 -1.43757 -0.00002 -0.02798 -0.00171 -0.02969 -1.46726 + D135 0.64974 -0.00011 -0.02826 -0.00174 -0.02999 0.61975 + D136 2.75572 -0.00002 -0.02810 -0.00089 -0.02899 2.72673 + Item Value Threshold Converged? + Maximum Force 0.000708 0.000450 NO + RMS Force 0.000077 0.000300 YES + Maximum Displacement 0.069129 0.001800 NO + RMS Displacement 0.014444 0.001200 NO + Predicted change in Energy=-1.244927D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.095341 -1.214769 2.471283 + 2 6 0 2.121260 -2.105720 2.763613 + 3 6 0 2.952512 -2.562024 1.750429 + 4 6 0 2.768260 -2.150539 0.430877 + 5 6 0 1.731723 -1.262917 0.175871 + 6 6 0 0.894430 -0.779547 1.166401 + 7 1 0 0.449440 -0.841503 3.257986 + 8 1 0 2.278336 -2.437202 3.783730 + 9 1 0 3.761832 -3.251507 1.960177 + 10 1 0 0.107180 -0.070272 0.947801 + 11 53 0 1.462314 -0.658281 -1.855766 + 12 6 0 3.676064 -2.664564 -0.677883 + 13 8 0 3.380041 -2.235817 -1.836521 + 14 8 0 4.595358 -3.430841 -0.385574 + 15 6 0 -0.119769 0.667350 -1.410242 + 16 6 0 -1.403621 0.327791 -1.249415 + 17 6 0 -2.380874 1.372540 -0.849098 + 18 6 0 -3.600013 1.523596 -1.513661 + 19 6 0 -2.071528 2.215918 0.219225 + 20 6 0 -4.487320 2.517109 -1.123229 + 21 1 0 -3.849846 0.868120 -2.340785 + 22 6 0 -2.964646 3.206357 0.611140 + 23 1 0 -1.134160 2.085113 0.749407 + 24 6 0 -4.173252 3.359083 -0.059086 + 25 1 0 -5.427788 2.634507 -1.650236 + 26 1 0 -2.716326 3.854038 1.444811 + 27 1 0 -4.871834 4.129780 0.247873 + 28 6 0 -4.582862 -1.789158 -0.738211 + 29 6 0 -3.300949 -1.458895 -0.312959 + 30 6 0 -3.048503 -1.263015 1.044192 + 31 6 0 -4.083842 -1.372677 1.960226 + 32 6 0 -5.379742 -1.702997 1.551902 + 33 6 0 -5.607949 -1.919170 0.193538 + 34 1 0 -4.787761 -1.936823 -1.792831 + 35 1 0 -2.047944 -1.018600 1.382749 + 36 1 0 -3.880230 -1.208526 3.013948 + 37 1 0 -6.604559 -2.180964 -0.147699 + 38 16 0 -1.985780 -1.333467 -1.515034 + 39 1 0 0.215671 1.701818 -1.352361 + 40 6 0 -6.496533 -1.797927 2.554748 + 41 1 0 -6.846638 -0.798529 2.833667 + 42 1 0 -7.347945 -2.349212 2.150267 + 43 1 0 -6.163763 -2.294516 3.469728 + 44 16 0 1.747843 3.792047 -1.279027 + 45 6 0 2.273702 2.918395 0.165492 + 46 6 0 3.412215 2.092601 0.166580 + 47 6 0 1.581898 3.019138 1.387243 + 48 6 0 3.847961 1.444044 1.318223 + 49 1 0 3.970694 1.964657 -0.755727 + 50 6 0 2.023140 2.370291 2.535223 + 51 1 0 0.686755 3.631862 1.435329 + 52 6 0 3.173087 1.578224 2.531780 + 53 1 0 4.734986 0.817233 1.267678 + 54 1 0 1.456803 2.483548 3.456677 + 55 6 0 3.668728 0.911572 3.788068 + 56 1 0 4.282646 1.597837 4.382912 + 57 1 0 2.838912 0.585764 4.421205 + 58 1 0 4.283204 0.037733 3.557438 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1273253 0.0717520 0.0651448 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5058.0105332603 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5057.9539108346 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5057.9448151945 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.02D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.08D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999997 -0.002185 0.000480 -0.000137 Ang= -0.26 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72353763. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 4900. + Iteration 1 A*A^-1 deviation from orthogonality is 5.22D-15 for 4911 3805. + Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 4900. + Iteration 1 A^-1*A deviation from orthogonality is 5.73D-15 for 4298 4214. + Error on total polarization charges = 0.06422 + SCF Done: E(RwB97XD) = -8986.06390377 A.U. after 15 cycles + NFock= 15 Conv=0.28D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000015970 -0.000052519 -0.000026153 + 2 6 -0.000070158 0.000079748 0.000048670 + 3 6 -0.000016886 -0.000057222 -0.000023865 + 4 6 0.000087416 -0.000007434 0.000090442 + 5 6 0.000035303 0.000001711 0.000208461 + 6 6 -0.000283609 -0.000359604 -0.000207230 + 7 1 0.000008728 -0.000002532 0.000015594 + 8 1 0.000002093 0.000000220 0.000014099 + 9 1 0.000007239 -0.000014571 -0.000015523 + 10 1 0.000014460 0.000045891 -0.000129898 + 11 53 -0.000180605 -0.000187624 0.000032964 + 12 6 -0.000018598 0.000004697 0.000011856 + 13 8 -0.000022103 0.000094763 -0.000155016 + 14 8 -0.000000882 -0.000018356 0.000027223 + 15 6 0.000195758 0.000138712 -0.000066270 + 16 6 0.000057088 -0.000066383 0.000024938 + 17 6 -0.000025213 0.000025138 -0.000041844 + 18 6 0.000018443 0.000009411 -0.000016810 + 19 6 -0.000124748 -0.000007078 -0.000067960 + 20 6 -0.000003225 0.000033326 0.000002653 + 21 1 -0.000007882 0.000050061 -0.000002935 + 22 6 0.000019572 -0.000002144 -0.000015759 + 23 1 -0.000020612 0.000007713 0.000010055 + 24 6 0.000001254 0.000003417 0.000009918 + 25 1 -0.000003395 -0.000011213 -0.000001645 + 26 1 -0.000013286 0.000003925 -0.000000738 + 27 1 -0.000005783 -0.000002073 -0.000000259 + 28 6 -0.000033464 -0.000042649 0.000022404 + 29 6 0.000046430 -0.000025442 -0.000010040 + 30 6 0.000029988 -0.000031042 -0.000009343 + 31 6 -0.000027857 0.000001438 0.000028010 + 32 6 0.000007260 0.000001455 0.000001243 + 33 6 0.000001793 0.000016440 0.000000341 + 34 1 -0.000002484 -0.000017376 -0.000002940 + 35 1 0.000085467 -0.000020497 0.000124412 + 36 1 -0.000004998 0.000012581 -0.000004003 + 37 1 0.000006063 0.000007950 -0.000003743 + 38 16 0.000013471 0.000032567 0.000031891 + 39 1 -0.000006249 -0.000007099 0.000000496 + 40 6 -0.000007750 0.000005681 -0.000031631 + 41 1 0.000018354 -0.000007464 0.000020101 + 42 1 -0.000010495 -0.000000354 -0.000002195 + 43 1 -0.000006720 -0.000009509 -0.000001910 + 44 16 0.000038846 0.000011221 -0.000083090 + 45 6 -0.000041402 0.000080521 0.000200597 + 46 6 0.000049954 -0.000134494 0.000074401 + 47 6 0.000140557 -0.000032028 -0.000030402 + 48 6 -0.000153915 0.000188461 -0.000057182 + 49 1 -0.000026582 -0.000024621 0.000033270 + 50 6 0.000222487 0.000147211 -0.000001074 + 51 1 0.000032329 0.000001808 0.000004746 + 52 6 -0.000096970 0.000139175 0.000062352 + 53 1 0.000003343 0.000015894 -0.000013494 + 54 1 -0.000010111 -0.000010080 -0.000020786 + 55 6 0.000054520 -0.000013254 -0.000070074 + 56 1 -0.000023298 -0.000010272 -0.000003932 + 57 1 0.000077385 0.000062697 0.000010597 + 58 1 -0.000010345 -0.000048899 0.000006011 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000359604 RMS 0.000071682 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003292818 RMS 0.000247513 + Search for a local minimum. + Step number 70 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 62 63 64 65 66 + 67 68 69 70 + DE= 1.37D-05 DEPred=-1.24D-05 R=-1.10D+00 + Trust test=-1.10D+00 RLast= 1.15D-01 DXMaxT set to 2.53D-01 + ITU= -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 + ITU= 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 + ITU= 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 + ITU= 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00004 0.00054 0.00407 0.00523 0.00672 + Eigenvalues --- 0.00916 0.01072 0.01327 0.01547 0.01632 + Eigenvalues --- 0.01700 0.01745 0.01769 0.01779 0.01787 + Eigenvalues --- 0.01797 0.01829 0.01845 0.01852 0.01929 + Eigenvalues --- 0.02062 0.02100 0.02110 0.02183 0.02244 + Eigenvalues --- 0.02266 0.02305 0.02372 0.02391 0.02425 + Eigenvalues --- 0.02530 0.02545 0.02575 0.02594 0.02608 + Eigenvalues --- 0.02688 0.02745 0.02747 0.02869 0.02886 + Eigenvalues --- 0.02905 0.02927 0.02951 0.03201 0.03246 + Eigenvalues --- 0.03412 0.03882 0.04683 0.05421 0.05615 + Eigenvalues --- 0.05643 0.05763 0.05913 0.06317 0.08114 + Eigenvalues --- 0.10320 0.10371 0.10743 0.11098 0.11250 + Eigenvalues --- 0.11352 0.11357 0.11386 0.11559 0.11780 + Eigenvalues --- 0.11803 0.11943 0.12071 0.12088 0.12181 + Eigenvalues --- 0.12201 0.12219 0.12408 0.12557 0.12598 + Eigenvalues --- 0.12717 0.13089 0.14133 0.14366 0.14472 + Eigenvalues --- 0.14515 0.14752 0.14935 0.16216 0.16936 + Eigenvalues --- 0.17199 0.17482 0.18070 0.18304 0.18870 + Eigenvalues --- 0.19002 0.19198 0.19324 0.19362 0.19430 + Eigenvalues --- 0.19523 0.19565 0.19900 0.20002 0.20451 + Eigenvalues --- 0.21220 0.22272 0.23587 0.23742 0.24558 + Eigenvalues --- 0.25757 0.26606 0.27343 0.27992 0.28768 + Eigenvalues --- 0.29235 0.30433 0.32370 0.32579 0.33016 + Eigenvalues --- 0.33456 0.33746 0.34086 0.34177 0.34598 + Eigenvalues --- 0.34688 0.34856 0.35556 0.35716 0.35760 + Eigenvalues --- 0.35833 0.35994 0.36019 0.36023 0.36077 + Eigenvalues --- 0.36118 0.36147 0.36228 0.36267 0.36306 + Eigenvalues --- 0.36384 0.36442 0.36614 0.37099 0.37507 + Eigenvalues --- 0.38674 0.40016 0.40935 0.41704 0.41994 + Eigenvalues --- 0.42283 0.42517 0.42706 0.43773 0.45632 + Eigenvalues --- 0.46785 0.47073 0.47252 0.47845 0.47938 + Eigenvalues --- 0.47948 0.48068 0.48842 0.50796 0.51393 + Eigenvalues --- 0.51735 0.52014 0.58609 0.62793 0.67402 + Eigenvalues --- 0.78078 0.88952 1.26391 + Eigenvalue 1 is 4.31D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 -0.41186 -0.41043 -0.40282 -0.40263 -0.40140 + D104 D131 D132 D133 D134 + 1 -0.40120 -0.04629 -0.04470 -0.04407 -0.04309 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 + RFO step: Lambda=-8.95129532D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 5 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.31379 0.16987 0.21178 0.02987 0.27469 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.02737793 RMS(Int)= 0.00048440 + Iteration 2 RMS(Cart)= 0.00054007 RMS(Int)= 0.00000276 + Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000275 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62649 0.00003 0.00005 0.00030 0.00035 2.62684 + R2 2.62699 0.00002 0.00012 -0.00014 -0.00002 2.62697 + R3 2.04878 0.00000 0.00005 -0.00005 0.00000 2.04878 + R4 2.62239 0.00012 0.00014 -0.00000 0.00014 2.62253 + R5 2.04858 0.00001 0.00002 0.00001 0.00002 2.04860 + R6 2.63513 -0.00002 0.00000 0.00021 0.00021 2.63534 + R7 2.04787 0.00001 0.00004 0.00001 0.00005 2.04792 + R8 2.62346 -0.00012 -0.00013 -0.00013 -0.00026 2.62320 + R9 2.87690 0.00002 0.00018 0.00045 0.00063 2.87753 + R10 2.61565 -0.00039 -0.00010 -0.00022 -0.00032 2.61533 + R11 4.03788 -0.00016 0.00059 -0.00200 -0.00141 4.03646 + R12 2.04459 0.00007 0.00020 -0.00022 -0.00002 2.04457 + R13 3.99031 0.00001 0.00109 -0.00101 0.00007 3.99038 + R14 8.49738 0.00043 0.00937 0.03088 0.04026 8.53763 + R15 2.40069 0.00018 -0.00015 0.00035 0.00020 2.40089 + R16 2.32807 0.00002 0.00010 -0.00023 -0.00014 2.32793 + R17 2.52789 0.00001 0.00016 -0.00012 0.00004 2.52792 + R18 2.05797 -0.00001 0.00026 -0.00028 -0.00002 2.05795 + R19 2.80723 0.00015 0.00029 -0.00060 -0.00031 2.80692 + R20 3.36416 -0.00000 0.00015 0.00061 0.00076 3.36492 + R21 2.63937 0.00006 0.00018 -0.00016 0.00002 2.63939 + R22 2.63771 -0.00007 0.00031 -0.00074 -0.00044 2.63727 + R23 2.62313 0.00003 0.00003 0.00001 0.00004 2.62317 + R24 2.04946 -0.00003 -0.00010 0.00013 0.00004 2.04950 + R25 2.62680 0.00001 -0.00005 0.00017 0.00012 2.62692 + R26 2.05004 -0.00001 0.00007 0.00009 0.00015 2.05019 + R27 2.63206 -0.00003 -0.00010 0.00015 0.00006 2.63211 + R28 2.04928 -0.00000 0.00001 -0.00003 -0.00002 2.04926 + R29 2.62750 -0.00003 -0.00002 0.00001 -0.00002 2.62749 + R30 2.04943 -0.00000 0.00000 -0.00004 -0.00004 2.04939 + R31 2.04947 0.00000 0.00000 -0.00002 -0.00001 2.04946 + R32 2.62748 0.00002 0.00035 -0.00067 -0.00032 2.62716 + R33 2.62928 -0.00002 -0.00033 0.00074 0.00040 2.62968 + R34 2.04930 0.00001 0.00003 -0.00008 -0.00005 2.04925 + R35 2.63477 0.00015 -0.00013 0.00069 0.00056 2.63533 + R36 3.37536 -0.00001 -0.00012 0.00013 0.00001 3.37538 + R37 2.62057 0.00005 0.00041 -0.00072 -0.00031 2.62026 + R38 2.04883 0.00011 0.00004 0.00007 0.00011 2.04894 + R39 2.64237 0.00000 -0.00022 0.00054 0.00032 2.64270 + R40 2.05167 -0.00000 -0.00001 0.00005 0.00005 2.05171 + R41 2.63477 -0.00002 0.00023 -0.00060 -0.00037 2.63440 + R42 2.84210 -0.00001 -0.00000 -0.00006 -0.00007 2.84203 + R43 2.05121 -0.00000 0.00001 -0.00007 -0.00006 2.05115 + R44 2.06937 -0.00001 0.00004 -0.00013 -0.00010 2.06928 + R45 2.06355 0.00001 0.00008 -0.00024 -0.00017 2.06338 + R46 2.06536 0.00000 -0.00013 0.00039 0.00026 2.06562 + R47 3.34136 0.00007 0.00011 0.00037 0.00048 3.34184 + R48 2.65784 -0.00006 -0.00040 0.00118 0.00077 2.65861 + R49 2.66003 -0.00005 0.00007 -0.00066 -0.00059 2.65945 + R50 2.62990 -0.00016 -0.00009 -0.00062 -0.00071 2.62919 + R51 2.05183 -0.00003 -0.00004 -0.00005 -0.00009 2.05173 + R52 2.62771 -0.00010 -0.00024 0.00075 0.00052 2.62822 + R53 2.05192 -0.00002 -0.00006 0.00009 0.00003 2.05195 + R54 2.63627 -0.00002 -0.00016 0.00039 0.00023 2.63650 + R55 2.05473 -0.00001 -0.00002 0.00006 0.00004 2.05478 + R56 2.63870 -0.00015 0.00008 -0.00064 -0.00056 2.63814 + R57 2.05506 -0.00002 -0.00004 -0.00002 -0.00006 2.05501 + R58 2.84612 -0.00002 -0.00003 -0.00008 -0.00012 2.84600 + R59 2.07155 -0.00003 -0.00017 0.00030 0.00013 2.07168 + R60 2.06630 -0.00004 0.00015 -0.00022 -0.00007 2.06623 + R61 2.06523 0.00005 -0.00009 0.00035 0.00026 2.06549 + A1 2.09994 -0.00000 -0.00008 -0.00031 -0.00039 2.09956 + A2 2.10346 -0.00001 -0.00002 0.00010 0.00008 2.10354 + A3 2.07972 0.00002 0.00010 0.00020 0.00030 2.08002 + A4 2.09367 -0.00001 0.00009 0.00014 0.00023 2.09390 + A5 2.09542 0.00001 0.00001 -0.00024 -0.00023 2.09519 + A6 2.09406 0.00001 -0.00009 0.00009 -0.00000 2.09405 + A7 2.11148 -0.00010 -0.00007 0.00009 0.00002 2.11150 + A8 2.11209 0.00007 0.00026 -0.00031 -0.00004 2.11205 + A9 2.05961 0.00003 -0.00019 0.00022 0.00002 2.05963 + A10 2.05008 -0.00002 -0.00009 -0.00043 -0.00052 2.04956 + A11 2.10686 0.00026 0.00036 0.00037 0.00072 2.10759 + A12 2.12624 -0.00024 -0.00027 0.00006 -0.00021 2.12603 + A13 2.14538 0.00020 0.00026 0.00044 0.00070 2.14608 + A14 2.03724 -0.00006 0.00042 0.00002 0.00043 2.03767 + A15 2.10056 -0.00014 -0.00068 -0.00045 -0.00113 2.09943 + A16 2.06573 -0.00006 -0.00011 0.00007 -0.00004 2.06569 + A17 2.09445 0.00015 0.00035 0.00043 0.00078 2.09523 + A18 2.12292 -0.00009 -0.00027 -0.00052 -0.00079 2.12212 + A19 1.64236 0.00027 0.00048 -0.00274 -0.00223 1.64013 + A20 1.72147 0.00107 -0.00255 0.00250 -0.00008 1.72139 + A21 0.92628 0.00024 -0.00282 -0.00756 -0.01039 0.91589 + A22 1.99471 -0.00005 -0.00003 0.00064 0.00061 1.99533 + A23 2.07393 0.00001 -0.00005 -0.00080 -0.00085 2.07308 + A24 2.21454 0.00004 0.00007 0.00016 0.00023 2.21478 + A25 2.19579 -0.00064 -0.00099 -0.00187 -0.00286 2.19293 + A26 1.95710 0.00032 0.00044 -0.00016 0.00027 1.95737 + A27 2.12981 0.00033 0.00050 0.00192 0.00242 2.13223 + A28 2.07744 0.00039 0.00066 0.00027 0.00093 2.07837 + A29 2.13268 -0.00048 -0.00101 0.00142 0.00041 2.13309 + A30 2.07301 0.00009 0.00032 -0.00165 -0.00133 2.07168 + A31 2.12006 0.00004 -0.00013 -0.00017 -0.00030 2.11977 + A32 2.07761 0.00005 0.00073 -0.00074 -0.00001 2.07760 + A33 2.08550 -0.00009 -0.00060 0.00091 0.00031 2.08581 + A34 2.09617 0.00004 0.00035 -0.00054 -0.00019 2.09599 + A35 2.09277 0.00003 0.00013 -0.00010 0.00003 2.09280 + A36 2.09421 -0.00006 -0.00048 0.00064 0.00016 2.09438 + A37 2.09892 0.00007 0.00026 -0.00036 -0.00010 2.09883 + A38 2.08599 -0.00002 0.00034 -0.00026 0.00009 2.08607 + A39 2.09820 -0.00005 -0.00059 0.00060 0.00001 2.09821 + A40 2.09836 0.00001 0.00006 -0.00009 -0.00004 2.09832 + A41 2.08881 -0.00001 -0.00013 0.00011 -0.00002 2.08879 + A42 2.09602 0.00001 0.00008 -0.00002 0.00006 2.09608 + A43 2.09538 0.00001 0.00014 -0.00018 -0.00004 2.09534 + A44 2.08880 0.00001 -0.00013 0.00023 0.00010 2.08889 + A45 2.09899 -0.00002 -0.00000 -0.00005 -0.00006 2.09893 + A46 2.09196 -0.00003 -0.00020 0.00026 0.00006 2.09201 + A47 2.09506 0.00001 0.00009 -0.00011 -0.00002 2.09505 + A48 2.09616 0.00002 0.00011 -0.00015 -0.00004 2.09612 + A49 2.09053 0.00002 0.00019 -0.00014 0.00005 2.09058 + A50 2.09900 -0.00001 -0.00018 0.00019 0.00001 2.09901 + A51 2.09362 -0.00001 -0.00001 -0.00005 -0.00006 2.09356 + A52 2.09210 -0.00000 -0.00014 0.00010 -0.00004 2.09207 + A53 2.08255 -0.00007 -0.00049 0.00078 0.00029 2.08283 + A54 2.10819 0.00008 0.00058 -0.00083 -0.00026 2.10793 + A55 2.09058 -0.00006 -0.00008 0.00002 -0.00006 2.09052 + A56 2.09754 0.00013 0.00049 -0.00011 0.00037 2.09791 + A57 2.09504 -0.00007 -0.00040 0.00009 -0.00031 2.09473 + A58 2.11497 0.00002 0.00011 -0.00006 0.00004 2.11501 + A59 2.08190 -0.00000 -0.00012 0.00023 0.00011 2.08200 + A60 2.08627 -0.00002 0.00001 -0.00016 -0.00015 2.08612 + A61 2.06328 0.00002 -0.00004 0.00009 0.00005 2.06334 + A62 2.10410 0.00000 0.00070 -0.00189 -0.00119 2.10291 + A63 2.11566 -0.00002 -0.00067 0.00181 0.00114 2.11680 + A64 2.11455 0.00001 -0.00005 0.00001 -0.00004 2.11451 + A65 2.08112 -0.00001 0.00005 -0.00007 -0.00002 2.08110 + A66 2.08743 -0.00000 -0.00000 0.00007 0.00006 2.08749 + A67 1.77818 0.00031 0.00121 -0.00197 -0.00076 1.77742 + A68 1.92798 0.00001 -0.00008 0.00013 0.00005 1.92803 + A69 1.94319 0.00000 -0.00017 0.00043 0.00027 1.94346 + A70 1.93994 -0.00001 0.00028 -0.00061 -0.00033 1.93961 + A71 1.88159 0.00001 -0.00048 0.00141 0.00093 1.88251 + A72 1.87421 -0.00001 0.00037 -0.00112 -0.00075 1.87345 + A73 1.89453 -0.00000 0.00008 -0.00025 -0.00017 1.89436 + A74 1.19679 0.00329 0.00249 0.00453 0.00703 1.20382 + A75 2.13114 0.00033 0.00026 -0.00161 -0.00135 2.12980 + A76 2.12651 -0.00033 -0.00047 0.00195 0.00148 2.12799 + A77 2.02549 -0.00001 0.00022 -0.00034 -0.00012 2.02537 + A78 2.12671 -0.00013 -0.00034 0.00021 -0.00014 2.12657 + A79 2.07704 0.00009 0.00021 -0.00019 0.00003 2.07706 + A80 2.07941 0.00004 0.00013 -0.00002 0.00010 2.07951 + A81 2.12611 0.00010 0.00002 0.00016 0.00018 2.12629 + A82 2.07600 -0.00004 0.00022 0.00002 0.00024 2.07623 + A83 2.08099 -0.00006 -0.00024 -0.00016 -0.00040 2.08059 + A84 2.12183 0.00014 0.00034 -0.00010 0.00024 2.12206 + A85 2.07786 -0.00009 -0.00023 0.00015 -0.00007 2.07779 + A86 2.08350 -0.00005 -0.00011 -0.00005 -0.00016 2.08333 + A87 2.12231 -0.00009 -0.00013 0.00001 -0.00012 2.12219 + A88 2.07793 0.00004 0.00015 -0.00047 -0.00032 2.07762 + A89 2.08294 0.00005 -0.00002 0.00046 0.00044 2.08337 + A90 2.04328 -0.00002 -0.00011 0.00011 0.00000 2.04329 + A91 2.12215 -0.00011 0.00026 -0.00209 -0.00183 2.12031 + A92 2.11770 0.00013 -0.00014 0.00193 0.00179 2.11949 + A93 1.93888 -0.00001 0.00009 -0.00032 -0.00023 1.93865 + A94 1.94457 0.00003 -0.00032 0.00102 0.00070 1.94527 + A95 1.94220 0.00002 0.00020 -0.00072 -0.00052 1.94168 + A96 1.87271 -0.00004 -0.00015 0.00009 -0.00005 1.87265 + A97 1.87569 0.00000 0.00048 -0.00104 -0.00056 1.87513 + A98 1.88667 0.00001 -0.00031 0.00097 0.00066 1.88733 + D1 0.00277 0.00000 0.00120 -0.00113 0.00007 0.00284 + D2 3.13442 0.00001 0.00123 -0.00175 -0.00053 3.13389 + D3 -3.12632 -0.00001 0.00050 -0.00018 0.00032 -3.12600 + D4 0.00533 -0.00000 0.00053 -0.00081 -0.00028 0.00505 + D5 0.00826 -0.00002 -0.00139 0.00039 -0.00100 0.00725 + D6 -3.11965 -0.00003 0.00079 0.00180 0.00259 -3.11705 + D7 3.13751 -0.00001 -0.00070 -0.00055 -0.00125 3.13627 + D8 0.00961 -0.00002 0.00148 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-3.13744 + D79 -3.11412 -0.00002 -0.00103 0.00042 -0.00060 -3.11472 + D80 0.01346 -0.00001 -0.00059 0.00048 -0.00012 0.01334 + D81 -0.02232 -0.00001 -0.00039 0.00097 0.00058 -0.02174 + D82 3.12704 -0.00004 -0.00210 0.00175 -0.00034 3.12670 + D83 -3.13539 0.00004 0.00149 -0.00082 0.00067 -3.13472 + D84 0.01397 0.00001 -0.00021 -0.00004 -0.00025 0.01372 + D85 2.15133 -0.00007 -0.00608 0.00107 -0.00501 2.14632 + D86 -1.01863 -0.00012 -0.00794 0.00284 -0.00510 -1.02373 + D87 0.02173 -0.00000 -0.00020 -0.00032 -0.00052 0.02121 + D88 -3.13074 -0.00000 -0.00048 -0.00014 -0.00062 -3.13135 + D89 -3.12762 0.00002 0.00150 -0.00110 0.00040 -3.12721 + D90 0.00310 0.00002 0.00123 -0.00092 0.00031 0.00340 + D91 -0.00136 0.00000 0.00042 -0.00039 0.00003 -0.00133 + D92 -3.12546 -0.00001 0.00069 -0.00105 -0.00037 -3.12583 + D93 -3.13205 0.00000 0.00069 -0.00057 0.00012 -3.13193 + D94 0.02703 -0.00000 0.00097 -0.00124 -0.00027 0.02677 + D95 -0.01861 0.00001 -0.00004 0.00044 0.00040 -0.01821 + D96 3.13705 -0.00001 -0.00048 0.00039 -0.00008 3.13696 + D97 3.10537 0.00002 -0.00030 0.00108 0.00078 3.10615 + D98 -0.02216 0.00000 -0.00074 0.00103 0.00029 -0.02187 + D99 1.35669 -0.00002 0.02024 -0.06711 -0.04687 1.30982 + D100 -2.83647 0.00000 0.01947 -0.06496 -0.04550 -2.88197 + D101 -0.72198 -0.00001 0.01965 -0.06540 -0.04575 -0.76773 + D102 -1.76688 -0.00003 0.02051 -0.06777 -0.04726 -1.81414 + D103 0.32314 -0.00001 0.01974 -0.06563 -0.04589 0.27725 + D104 2.43764 -0.00002 0.01992 -0.06607 -0.04615 2.39149 + D105 1.13141 -0.00046 -0.00956 -0.01349 -0.02306 1.10835 + D106 -2.02040 -0.00081 -0.00860 -0.01357 -0.02217 -2.04257 + D107 3.10202 -0.00032 0.00072 0.00105 0.00177 3.10379 + D108 -0.03077 -0.00027 0.00094 0.00159 0.00253 -0.02825 + D109 -0.02992 0.00002 -0.00018 0.00111 0.00093 -0.02899 + D110 3.12048 0.00006 0.00004 0.00164 0.00168 3.12216 + D111 -3.10038 0.00040 -0.00033 -0.00146 -0.00179 -3.10217 + D112 0.02651 0.00023 -0.00098 0.00044 -0.00054 0.02596 + D113 0.03158 0.00006 0.00058 -0.00154 -0.00096 0.03062 + D114 -3.12472 -0.00010 -0.00007 0.00036 0.00029 -3.12443 + D115 0.00308 -0.00008 0.00013 -0.00008 0.00005 0.00312 + D116 -3.14016 0.00002 0.00018 -0.00029 -0.00011 -3.14027 + D117 3.13586 -0.00013 -0.00009 -0.00061 -0.00071 3.13515 + D118 -0.00738 -0.00003 -0.00004 -0.00083 -0.00087 -0.00825 + D119 -0.00649 -0.00008 -0.00093 0.00095 0.00002 -0.00647 + D120 3.13577 -0.00008 -0.00047 0.00119 0.00071 3.13648 + D121 -3.13334 0.00009 -0.00028 -0.00096 -0.00123 -3.13457 + D122 0.00892 0.00009 0.00018 -0.00073 -0.00055 0.00838 + D123 0.02286 0.00007 -0.00043 -0.00056 -0.00100 0.02187 + D124 -3.10745 0.00010 -0.00162 0.00413 0.00251 -3.10494 + D125 -3.11708 -0.00003 -0.00048 -0.00035 -0.00083 -3.11792 + D126 0.03579 0.00000 -0.00167 0.00434 0.00267 0.03846 + D127 -0.02119 0.00001 0.00083 0.00013 0.00096 -0.02023 + D128 3.10915 -0.00002 0.00201 -0.00458 -0.00257 3.10658 + D129 3.11973 0.00001 0.00037 -0.00010 0.00027 3.12000 + D130 -0.03311 -0.00003 0.00156 -0.00481 -0.00326 -0.03637 + D131 1.66257 -0.00003 0.03371 -0.08505 -0.05134 1.61123 + D132 -2.53361 -0.00008 0.03338 -0.08447 -0.05110 -2.58470 + D133 -0.42662 -0.00004 0.03290 -0.08304 -0.05013 -0.47676 + D134 -1.46726 0.00000 0.03247 -0.08015 -0.04767 -1.51493 + D135 0.61975 -0.00004 0.03214 -0.07957 -0.04743 0.57232 + D136 2.72673 -0.00000 0.03167 -0.07813 -0.04646 2.68027 + Item Value Threshold Converged? + Maximum Force 0.003293 0.000450 NO + RMS Force 0.000248 0.000300 YES + Maximum Displacement 0.169765 0.001800 NO + RMS Displacement 0.027425 0.001200 NO + Predicted change in Energy=-4.451541D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.103593 -1.171510 2.484834 + 2 6 0 2.127068 -2.060251 2.792925 + 3 6 0 2.953821 -2.541125 1.787349 + 4 6 0 2.767931 -2.156395 0.459859 + 5 6 0 1.734383 -1.269994 0.189676 + 6 6 0 0.900927 -0.763327 1.171523 + 7 1 0 0.461559 -0.779048 3.265336 + 8 1 0 2.285993 -2.370318 3.819482 + 9 1 0 3.761318 -3.228873 2.009579 + 10 1 0 0.117664 -0.053946 0.939428 + 11 53 0 1.467124 -0.697991 -1.850889 + 12 6 0 3.673981 -2.692343 -0.640380 + 13 8 0 3.382110 -2.279688 -1.806009 + 14 8 0 4.587794 -3.459868 -0.334771 + 15 6 0 -0.111313 0.637771 -1.422854 + 16 6 0 -1.395214 0.300208 -1.258096 + 17 6 0 -2.374728 1.350150 -0.878019 + 18 6 0 -3.588655 1.493332 -1.553791 + 19 6 0 -2.072874 2.206396 0.181875 + 20 6 0 -4.478200 2.492253 -1.182652 + 21 1 0 -3.832591 0.827450 -2.374362 + 22 6 0 -2.968374 3.202122 0.554710 + 23 1 0 -1.139641 2.081564 0.720884 + 24 6 0 -4.171646 3.347248 -0.126691 + 25 1 0 -5.414530 2.603581 -1.718248 + 26 1 0 -2.726226 3.859800 1.382322 + 27 1 0 -4.872019 4.122111 0.165312 + 28 6 0 -4.572575 -1.803420 -0.703067 + 29 6 0 -3.288544 -1.471050 -0.286485 + 30 6 0 -3.031280 -1.256928 1.067306 + 31 6 0 -4.063886 -1.351437 1.987851 + 32 6 0 -5.362120 -1.683757 1.588068 + 33 6 0 -5.595278 -1.917606 0.233682 + 34 1 0 -4.781181 -1.965302 -1.754843 + 35 1 0 -2.028991 -1.011021 1.399795 + 36 1 0 -3.856599 -1.173769 3.038686 + 37 1 0 -6.593619 -2.181344 -0.100832 + 38 16 0 -1.976416 -1.366314 -1.493864 + 39 1 0 0.225707 1.672597 -1.383888 + 40 6 0 -6.474679 -1.762162 2.596975 + 41 1 0 -6.788570 -0.757724 2.899683 + 42 1 0 -7.346706 -2.276496 2.188006 + 43 1 0 -6.152193 -2.288442 3.499114 + 44 16 0 1.717719 3.783603 -1.336952 + 45 6 0 2.246144 2.946372 0.128359 + 46 6 0 3.377904 2.110789 0.143257 + 47 6 0 1.564838 3.085784 1.351850 + 48 6 0 3.816014 1.489024 1.308249 + 49 1 0 3.929131 1.954504 -0.778989 + 50 6 0 2.008700 2.463197 2.513611 + 51 1 0 0.675118 3.707056 1.390365 + 52 6 0 3.150930 1.660599 2.522639 + 53 1 0 4.697247 0.853316 1.268087 + 54 1 0 1.449802 2.605820 3.435493 + 55 6 0 3.653760 1.024171 3.791607 + 56 1 0 4.318875 1.703978 4.336887 + 57 1 0 2.830400 0.766678 4.463395 + 58 1 0 4.218610 0.112505 3.580711 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1262593 0.0719837 0.0652139 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.2389368837 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.1825629768 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.1734550703 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.01D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.01D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999958 0.009084 0.000153 -0.001290 Ang= 1.05 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72383232. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 816. + Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 2942 257. + Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 816. + Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3358 3069. + Error on total polarization charges = 0.06418 + SCF Done: E(RwB97XD) = -8986.06392320 A.U. after 15 cycles + NFock= 15 Conv=0.36D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.72 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000081058 -0.000019503 0.000001423 + 2 6 0.000059928 0.000176421 0.000102889 + 3 6 -0.000052880 -0.000132760 -0.000085276 + 4 6 0.000268039 0.000139642 0.000053883 + 5 6 0.000194725 0.000030764 0.000034440 + 6 6 0.000010975 -0.000040110 0.000053265 + 7 1 -0.000008008 -0.000009915 0.000010512 + 8 1 -0.000006322 -0.000021159 0.000014670 + 9 1 -0.000013492 -0.000001718 0.000011008 + 10 1 -0.000070444 -0.000020269 0.000072266 + 11 53 -0.000016185 -0.000197832 -0.000040880 + 12 6 -0.000284727 -0.000062877 0.000045369 + 13 8 -0.000020421 0.000095895 0.000114990 + 14 8 0.000118231 -0.000053279 -0.000020847 + 15 6 -0.000284394 -0.000087446 -0.000363027 + 16 6 0.000097587 -0.000092942 -0.000065804 + 17 6 0.000009063 -0.000005459 -0.000023265 + 18 6 0.000010361 0.000010732 0.000016585 + 19 6 -0.000018335 0.000088230 0.000029164 + 20 6 0.000007879 0.000020265 0.000001939 + 21 1 -0.000003936 0.000027646 0.000009590 + 22 6 -0.000002155 -0.000011773 -0.000012381 + 23 1 0.000036368 0.000019057 -0.000030738 + 24 6 0.000014806 0.000007101 0.000028790 + 25 1 -0.000009024 -0.000002908 -0.000001516 + 26 1 0.000006238 0.000009750 -0.000004772 + 27 1 -0.000004384 0.000003971 -0.000008403 + 28 6 -0.000062369 -0.000048204 0.000055030 + 29 6 0.000066935 0.000037475 0.000033399 + 30 6 -0.000014328 -0.000100278 -0.000009076 + 31 6 -0.000012049 -0.000036221 -0.000004906 + 32 6 0.000051630 0.000094078 -0.000005783 + 33 6 0.000000296 -0.000024413 0.000015262 + 34 1 -0.000001673 -0.000000113 -0.000005247 + 35 1 0.000027391 0.000008474 0.000054203 + 36 1 0.000001615 0.000040734 -0.000017309 + 37 1 0.000000857 0.000038012 -0.000015950 + 38 16 0.000099287 0.000083383 0.000022464 + 39 1 -0.000102426 0.000206636 0.000080535 + 40 6 0.000008061 0.000038250 -0.000026410 + 41 1 -0.000004540 -0.000021331 0.000006870 + 42 1 -0.000029356 -0.000028071 0.000005018 + 43 1 -0.000023529 -0.000043745 -0.000005525 + 44 16 0.000080599 0.000087989 0.000076257 + 45 6 0.000045652 -0.000142182 0.000010875 + 46 6 -0.000005300 0.000037953 0.000083617 + 47 6 -0.000145788 -0.000019035 -0.000129331 + 48 6 0.000045605 0.000021021 -0.000240678 + 49 1 -0.000050333 -0.000035091 0.000001913 + 50 6 -0.000014869 -0.000024051 0.000026240 + 51 1 0.000017535 -0.000002175 0.000004398 + 52 6 0.000050813 0.000202344 0.000133899 + 53 1 0.000015152 0.000011050 -0.000008387 + 54 1 0.000044754 -0.000007043 -0.000002421 + 55 6 -0.000033797 -0.000155827 -0.000052413 + 56 1 -0.000066532 -0.000028350 -0.000016118 + 57 1 -0.000118830 -0.000044955 -0.000066559 + 58 1 0.000008987 -0.000015842 0.000052259 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000363027 RMS 0.000078269 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002899543 RMS 0.000207467 + Search for a local minimum. + Step number 71 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 64 65 66 67 68 + 69 70 71 + DE= -1.94D-05 DEPred=-4.45D-05 R= 4.36D-01 + Trust test= 4.36D-01 RLast= 1.77D-01 DXMaxT set to 2.53D-01 + ITU= 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 + ITU= 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 + ITU= 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00005 0.00081 0.00424 0.00538 0.00699 + Eigenvalues --- 0.00900 0.01094 0.01317 0.01552 0.01634 + Eigenvalues --- 0.01719 0.01761 0.01765 0.01786 0.01789 + Eigenvalues --- 0.01801 0.01826 0.01852 0.01908 0.01942 + Eigenvalues --- 0.02074 0.02101 0.02107 0.02205 0.02249 + Eigenvalues --- 0.02263 0.02309 0.02367 0.02394 0.02426 + Eigenvalues --- 0.02519 0.02554 0.02579 0.02593 0.02612 + Eigenvalues --- 0.02688 0.02744 0.02752 0.02870 0.02880 + Eigenvalues --- 0.02918 0.02930 0.02959 0.03040 0.03215 + Eigenvalues --- 0.03356 0.04034 0.04917 0.05506 0.05627 + Eigenvalues --- 0.05690 0.05766 0.05971 0.06391 0.07791 + Eigenvalues --- 0.10325 0.10391 0.10743 0.11092 0.11240 + Eigenvalues --- 0.11349 0.11361 0.11377 0.11559 0.11778 + Eigenvalues --- 0.11802 0.11952 0.12071 0.12102 0.12180 + Eigenvalues --- 0.12199 0.12223 0.12402 0.12557 0.12594 + Eigenvalues --- 0.12713 0.13019 0.14158 0.14361 0.14463 + Eigenvalues --- 0.14522 0.14814 0.14945 0.16217 0.16945 + Eigenvalues --- 0.17199 0.17483 0.18081 0.18306 0.18781 + Eigenvalues --- 0.18979 0.19196 0.19321 0.19365 0.19435 + Eigenvalues --- 0.19523 0.19581 0.19912 0.19978 0.20376 + Eigenvalues --- 0.21235 0.22173 0.23415 0.23689 0.24605 + Eigenvalues --- 0.25739 0.26564 0.27411 0.27980 0.28770 + Eigenvalues --- 0.29171 0.30461 0.32246 0.32444 0.33121 + Eigenvalues --- 0.33472 0.33755 0.34085 0.34178 0.34598 + Eigenvalues --- 0.34687 0.34842 0.35551 0.35716 0.35759 + Eigenvalues --- 0.35835 0.35994 0.36018 0.36021 0.36076 + Eigenvalues --- 0.36118 0.36148 0.36228 0.36258 0.36299 + Eigenvalues --- 0.36344 0.36444 0.36618 0.37025 0.37504 + Eigenvalues --- 0.38707 0.39950 0.41021 0.41684 0.41957 + Eigenvalues --- 0.42289 0.42465 0.42745 0.43852 0.45661 + Eigenvalues --- 0.46701 0.47076 0.47279 0.47845 0.47873 + Eigenvalues --- 0.47982 0.48066 0.48848 0.51026 0.51364 + Eigenvalues --- 0.51728 0.52114 0.58262 0.61955 0.66464 + Eigenvalues --- 0.78116 0.89138 1.34842 + Eigenvalue 1 is 4.79D-05 Eigenvector: + D99 D102 D100 D101 D103 + 1 -0.41439 -0.41313 -0.40533 -0.40514 -0.40406 + D104 R14 D85 D22 D21 + 1 -0.40388 0.03015 0.01373 0.01169 0.01125 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 + RFO step: Lambda=-3.23954647D-05. + DidBck=T Rises=F RFO-DIIS coefs: 0.76369 -0.40060 -0.82772 0.43907 0.36669 + RFO-DIIS coefs: 0.21843 0.28811 0.16003 0.05441 -0.06211 + Iteration 1 RMS(Cart)= 0.02876405 RMS(Int)= 0.00087298 + Iteration 2 RMS(Cart)= 0.00091746 RMS(Int)= 0.00000419 + Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000403 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000403 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62684 -0.00005 -0.00006 -0.00026 -0.00032 2.62653 + R2 2.62697 0.00007 -0.00004 0.00030 0.00026 2.62724 + R3 2.04878 0.00000 0.00008 -0.00004 0.00003 2.04881 + R4 2.62253 0.00007 0.00009 0.00002 0.00011 2.62264 + R5 2.04860 0.00002 0.00002 -0.00001 0.00001 2.04862 + R6 2.63534 -0.00001 -0.00005 -0.00018 -0.00023 2.63511 + R7 2.04792 -0.00000 0.00002 -0.00002 -0.00001 2.04791 + R8 2.62320 0.00002 -0.00004 0.00023 0.00019 2.62339 + R9 2.87753 -0.00014 -0.00071 0.00011 -0.00059 2.87694 + R10 2.61533 0.00011 0.00006 -0.00013 -0.00007 2.61526 + R11 4.03646 0.00041 0.00250 -0.00017 0.00234 4.03880 + R12 2.04457 -0.00001 0.00029 -0.00015 0.00015 2.04471 + R13 3.99038 0.00023 0.00160 -0.00068 0.00092 3.99130 + R14 8.53763 -0.00015 -0.01328 -0.00352 -0.01680 8.52084 + R15 2.40089 -0.00008 -0.00009 0.00004 -0.00005 2.40084 + R16 2.32793 0.00009 0.00015 -0.00003 0.00013 2.32806 + R17 2.52792 -0.00023 0.00006 -0.00005 0.00001 2.52793 + R18 2.05795 0.00008 0.00031 -0.00016 0.00015 2.05810 + R19 2.80692 0.00015 0.00070 -0.00010 0.00060 2.80752 + R20 3.36492 -0.00009 -0.00126 0.00051 -0.00075 3.36418 + R21 2.63939 0.00002 0.00014 -0.00005 0.00009 2.63948 + R22 2.63727 0.00010 0.00072 -0.00019 0.00053 2.63780 + R23 2.62317 0.00003 0.00006 -0.00001 0.00005 2.62322 + R24 2.04950 -0.00002 -0.00014 0.00001 -0.00013 2.04937 + R25 2.62692 -0.00001 -0.00014 0.00001 -0.00014 2.62679 + R26 2.05019 0.00001 -0.00005 0.00001 -0.00004 2.05015 + R27 2.63211 -0.00000 -0.00012 -0.00001 -0.00013 2.63198 + R28 2.04926 0.00001 0.00003 0.00000 0.00003 2.04929 + R29 2.62749 -0.00003 -0.00006 0.00004 -0.00002 2.62747 + R30 2.04939 0.00001 0.00003 -0.00001 0.00003 2.04941 + R31 2.04946 0.00000 0.00002 -0.00001 0.00001 2.04947 + R32 2.62716 0.00004 0.00045 0.00000 0.00045 2.62761 + R33 2.62968 -0.00007 -0.00061 0.00015 -0.00045 2.62923 + R34 2.04925 0.00001 0.00007 -0.00004 0.00003 2.04927 + R35 2.63533 0.00003 -0.00024 0.00006 -0.00018 2.63515 + R36 3.37538 0.00002 -0.00064 0.00052 -0.00011 3.37526 + R37 2.62026 0.00005 0.00053 -0.00007 0.00046 2.62072 + R38 2.04894 0.00004 0.00011 -0.00003 0.00008 2.04902 + R39 2.64270 0.00003 -0.00017 -0.00009 -0.00026 2.64244 + R40 2.05171 -0.00001 -0.00005 0.00002 -0.00003 2.05168 + R41 2.63440 -0.00006 0.00015 0.00004 0.00019 2.63458 + R42 2.84203 -0.00001 0.00000 -0.00002 -0.00002 2.84201 + R43 2.05115 0.00001 0.00000 0.00001 0.00002 2.05117 + R44 2.06928 -0.00002 0.00016 -0.00020 -0.00004 2.06923 + R45 2.06338 0.00003 0.00006 0.00011 0.00016 2.06354 + R46 2.06562 0.00001 -0.00023 0.00014 -0.00009 2.06553 + R47 3.34184 -0.00010 -0.00026 0.00005 -0.00021 3.34163 + R48 2.65861 -0.00010 -0.00128 0.00012 -0.00116 2.65745 + R49 2.65945 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2.09405 0.00001 -0.00017 0.00011 -0.00006 2.09399 + A7 2.11150 -0.00002 -0.00009 -0.00002 -0.00012 2.11138 + A8 2.11205 0.00000 0.00020 0.00001 0.00021 2.11225 + A9 2.05963 0.00002 -0.00011 0.00001 -0.00009 2.05954 + A10 2.04956 0.00015 0.00015 0.00029 0.00044 2.05000 + A11 2.10759 0.00007 0.00017 -0.00043 -0.00025 2.10734 + A12 2.12603 -0.00022 -0.00034 0.00014 -0.00019 2.12584 + A13 2.14608 -0.00017 -0.00006 -0.00031 -0.00037 2.14572 + A14 2.03767 -0.00009 0.00062 -0.00080 -0.00015 2.03752 + A15 2.09943 0.00026 -0.00063 0.00111 0.00051 2.09994 + A16 2.06569 0.00004 -0.00008 -0.00003 -0.00011 2.06559 + A17 2.09523 -0.00009 0.00005 -0.00040 -0.00035 2.09488 + A18 2.12212 0.00006 0.00003 0.00044 0.00048 2.12261 + A19 1.64013 0.00012 0.00247 0.00090 0.00333 1.64347 + A20 1.72139 -0.00065 -0.00301 0.00273 -0.00025 1.72114 + A21 0.91589 -0.00005 0.00560 0.00019 0.00578 0.92166 + A22 1.99533 -0.00024 -0.00078 0.00020 -0.00058 1.99475 + A23 2.07308 0.00018 0.00081 0.00005 0.00086 2.07394 + 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0.00004 -0.00019 2.08181 + A60 2.08612 -0.00001 -0.00012 0.00012 0.00000 2.08612 + A61 2.06334 0.00000 -0.00002 -0.00004 -0.00006 2.06328 + A62 2.10291 0.00010 0.00103 0.00011 0.00114 2.10406 + A63 2.11680 -0.00010 -0.00102 -0.00004 -0.00106 2.11574 + A64 2.11451 -0.00001 -0.00025 0.00017 -0.00008 2.11443 + A65 2.08110 -0.00000 0.00011 -0.00009 0.00003 2.08113 + A66 2.08749 0.00001 0.00014 -0.00009 0.00005 2.08754 + A67 1.77742 0.00041 0.00384 -0.00143 0.00241 1.77983 + A68 1.92803 0.00003 -0.00017 0.00066 0.00049 1.92852 + A69 1.94346 -0.00001 -0.00012 -0.00040 -0.00052 1.94294 + A70 1.93961 -0.00002 0.00025 -0.00014 0.00011 1.93972 + A71 1.88251 0.00001 -0.00059 0.00025 -0.00034 1.88217 + A72 1.87345 0.00002 0.00029 0.00034 0.00063 1.87408 + A73 1.89436 -0.00002 0.00034 -0.00069 -0.00035 1.89401 + A74 1.20382 -0.00290 -0.00236 -0.00506 -0.00741 1.19641 + A75 2.12980 -0.00026 0.00155 -0.00065 0.00090 2.13069 + A76 2.12799 0.00018 -0.00177 0.00054 -0.00123 2.12676 + A77 2.02537 0.00008 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0.00215 0.00001 -0.00050 -0.00001 -0.00051 0.00164 + D51 0.01471 -0.00001 -0.00021 -0.00035 -0.00055 0.01415 + D52 -3.13488 -0.00001 -0.00079 -0.00010 -0.00089 -3.13577 + D53 3.13607 -0.00001 -0.00057 0.00037 -0.00020 3.13587 + D54 -0.01870 0.00001 0.00202 -0.00086 0.00116 -0.01754 + D55 -0.00997 0.00001 -0.00028 0.00045 0.00017 -0.00980 + D56 3.11844 0.00003 0.00231 -0.00078 0.00153 3.11997 + D57 -0.01168 0.00001 0.00029 0.00009 0.00038 -0.01130 + D58 3.13114 0.00001 0.00041 -0.00003 0.00039 3.13153 + D59 3.13791 0.00000 0.00087 -0.00016 0.00071 3.13862 + D60 -0.00245 0.00000 0.00099 -0.00028 0.00071 -0.00174 + D61 0.00218 0.00000 0.00069 -0.00030 0.00038 0.00257 + D62 3.13726 0.00001 0.00100 -0.00047 0.00053 3.13779 + D63 -3.12614 -0.00002 -0.00193 0.00094 -0.00099 -3.12712 + D64 0.00894 -0.00002 -0.00161 0.00077 -0.00084 0.00810 + D65 0.00381 0.00000 0.00010 0.00006 0.00017 0.00398 + D66 -3.13393 -0.00001 -0.00036 0.00022 -0.00014 -3.13407 + D67 -3.13902 0.00001 -0.00002 0.00018 0.00016 -3.13886 + D68 0.00643 -0.00001 -0.00049 0.00034 -0.00014 0.00628 + D69 0.00095 -0.00001 -0.00059 0.00004 -0.00055 0.00040 + D70 3.13869 0.00000 -0.00013 -0.00012 -0.00024 3.13844 + D71 -3.13409 -0.00002 -0.00091 0.00021 -0.00070 -3.13479 + D72 0.00365 -0.00001 -0.00045 0.00005 -0.00040 0.00325 + D73 0.00258 0.00002 0.00152 -0.00109 0.00043 0.00302 + D74 3.11598 -0.00000 -0.00235 0.00027 -0.00209 3.11389 + D75 3.13496 0.00001 0.00186 -0.00141 0.00045 3.13541 + D76 -0.03483 -0.00002 -0.00201 -0.00005 -0.00207 -0.03690 + D77 0.01768 -0.00002 -0.00104 0.00034 -0.00070 0.01698 + D78 -3.13744 -0.00002 -0.00074 -0.00002 -0.00076 -3.13820 + D79 -3.11472 -0.00000 -0.00138 0.00066 -0.00072 -3.11544 + D80 0.01334 -0.00000 -0.00108 0.00030 -0.00078 0.01256 + D81 -0.02174 -0.00002 -0.00092 0.00081 -0.00011 -0.02185 + D82 3.12670 -0.00001 -0.00280 0.00238 -0.00042 3.12628 + D83 -3.13472 0.00002 0.00310 -0.00060 0.00249 -3.13223 + D84 0.01372 0.00002 0.00122 0.00097 0.00219 0.01591 + D85 2.14632 -0.00007 -0.00120 -0.00131 -0.00251 2.14381 + D86 -1.02373 -0.00009 -0.00515 0.00007 -0.00509 -1.02882 + D87 0.02121 0.00001 -0.00016 0.00022 0.00006 0.02127 + D88 -3.13135 0.00001 -0.00012 0.00044 0.00032 -3.13104 + D89 -3.12721 0.00000 0.00172 -0.00135 0.00037 -3.12685 + D90 0.00340 0.00001 0.00176 -0.00113 0.00063 0.00403 + D91 -0.00133 -0.00000 0.00063 -0.00094 -0.00031 -0.00165 + D92 -3.12583 -0.00003 0.00136 -0.00326 -0.00189 -3.12772 + D93 -3.13193 -0.00001 0.00059 -0.00116 -0.00057 -3.13250 + D94 0.02677 -0.00004 0.00133 -0.00347 -0.00215 0.02462 + D95 -0.01821 0.00001 -0.00003 0.00066 0.00064 -0.01757 + D96 3.13696 0.00001 -0.00033 0.00103 0.00069 3.13766 + D97 3.10615 0.00004 -0.00074 0.00299 0.00225 3.10840 + D98 -0.02187 0.00004 -0.00105 0.00336 0.00231 -0.01956 + D99 1.30982 0.00001 0.02367 0.00013 0.02379 1.33361 + D100 -2.88197 0.00003 0.02273 0.00062 0.02335 -2.85862 + D101 -0.76773 -0.00002 0.02325 -0.00063 0.02262 -0.74511 + D102 -1.81414 -0.00002 0.02441 -0.00226 0.02215 -1.79199 + D103 0.27725 -0.00000 0.02348 -0.00177 0.02171 0.29896 + D104 2.39149 -0.00005 0.02400 -0.00302 0.02098 2.41247 + D105 1.10835 -0.00000 0.01258 -0.00345 0.00913 1.11748 + D106 -2.04257 0.00036 0.01111 -0.00276 0.00835 -2.03422 + D107 3.10379 0.00040 -0.00257 0.00063 -0.00194 3.10185 + D108 -0.02825 0.00025 -0.00288 0.00006 -0.00282 -0.03106 + D109 -0.02899 0.00006 -0.00116 -0.00003 -0.00119 -0.03018 + D110 3.12216 -0.00009 -0.00147 -0.00060 -0.00207 3.12009 + D111 -3.10217 -0.00043 0.00307 -0.00091 0.00216 -3.10001 + D112 0.02596 -0.00028 0.00064 -0.00022 0.00041 0.02638 + D113 0.03062 -0.00009 0.00169 -0.00026 0.00143 0.03205 + D114 -3.12443 0.00006 -0.00075 0.00043 -0.00032 -3.12475 + D115 0.00312 0.00006 0.00048 0.00003 0.00051 0.00363 + D116 -3.14027 -0.00010 0.00085 -0.00054 0.00031 -3.13996 + D117 3.13515 0.00021 0.00079 0.00060 0.00139 3.13654 + D118 -0.00825 0.00005 0.00116 0.00003 0.00119 -0.00706 + D119 -0.00647 -0.00000 -0.00156 0.00056 -0.00099 -0.00746 + D120 3.13648 0.00011 -0.00153 0.00067 -0.00086 3.13562 + D121 -3.13457 -0.00015 0.00089 -0.00013 0.00076 -3.13381 + D122 0.00838 -0.00004 0.00091 -0.00002 0.00090 0.00928 + D123 0.02187 -0.00015 -0.00025 0.00025 0.00000 0.02187 + D124 -3.10494 -0.00026 -0.00611 -0.00080 -0.00690 -3.11184 + D125 -3.11792 0.00001 -0.00062 0.00082 0.00020 -3.11772 + D126 0.03846 -0.00010 -0.00648 -0.00022 -0.00670 0.03176 + D127 -0.02023 0.00012 0.00078 -0.00054 0.00024 -0.02000 + D128 3.10658 0.00023 0.00665 0.00051 0.00716 3.11374 + D129 3.12000 0.00001 0.00076 -0.00065 0.00010 3.12010 + D130 -0.03637 0.00012 0.00662 0.00040 0.00702 -0.02935 + D131 1.61123 0.00011 0.09886 0.00057 0.09943 1.71066 + D132 -2.58470 0.00013 0.09682 0.00264 0.09946 -2.48525 + D133 -0.47676 0.00005 0.09688 -0.00019 0.09668 -0.38007 + D134 -1.51493 -0.00001 0.09274 -0.00052 0.09222 -1.42272 + D135 0.57232 0.00001 0.09070 0.00154 0.09225 0.66456 + D136 2.68027 -0.00007 0.09076 -0.00129 0.08947 2.76974 + Item Value Threshold Converged? + Maximum Force 0.002900 0.000450 NO + RMS Force 0.000207 0.000300 YES + Maximum Displacement 0.223480 0.001800 NO + RMS Displacement 0.028767 0.001200 NO + Predicted change in Energy=-1.019275D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.096038 -1.224879 2.469724 + 2 6 0 2.124418 -2.113798 2.759674 + 3 6 0 2.954755 -2.567974 1.744600 + 4 6 0 2.768018 -2.154964 0.425882 + 5 6 0 1.729706 -1.268687 0.173650 + 6 6 0 0.892087 -0.788989 1.165399 + 7 1 0 0.450419 -0.854109 3.257862 + 8 1 0 2.283566 -2.446237 3.779178 + 9 1 0 3.765234 -3.256796 1.952140 + 10 1 0 0.103417 -0.080744 0.948262 + 11 53 0 1.456274 -0.660579 -1.856928 + 12 6 0 3.672618 -2.668249 -0.685862 + 13 8 0 3.372311 -2.239946 -1.843647 + 14 8 0 4.593612 -3.433614 -0.396557 + 15 6 0 -0.119658 0.671752 -1.407122 + 16 6 0 -1.404668 0.336121 -1.247093 + 17 6 0 -2.379302 1.382467 -0.844004 + 18 6 0 -3.598341 1.538417 -1.507742 + 19 6 0 -2.067553 2.223118 0.225834 + 20 6 0 -4.482977 2.533411 -1.114860 + 21 1 0 -3.850558 0.885895 -2.336414 + 22 6 0 -2.957867 3.215132 0.620100 + 23 1 0 -1.129870 2.089735 0.754938 + 24 6 0 -4.166437 3.372358 -0.049111 + 25 1 0 -5.423351 2.654078 -1.641305 + 26 1 0 -2.707401 3.860578 1.454854 + 27 1 0 -4.862944 4.144190 0.259709 + 28 6 0 -4.587937 -1.771922 -0.740599 + 29 6 0 -3.302997 -1.454370 -0.314564 + 30 6 0 -3.045700 -1.279552 1.044757 + 31 6 0 -4.079136 -1.397932 1.961974 + 32 6 0 -5.377884 -1.715728 1.552644 + 33 6 0 -5.611203 -1.910025 0.191947 + 34 1 0 -4.796514 -1.903682 -1.796592 + 35 1 0 -2.043121 -1.045813 1.385195 + 36 1 0 -3.871795 -1.250485 3.017447 + 37 1 0 -6.610157 -2.161205 -0.150345 + 38 16 0 -1.991174 -1.322512 -1.519526 + 39 1 0 0.219327 1.704971 -1.346407 + 40 6 0 -6.491516 -1.823031 2.557688 + 41 1 0 -6.820849 -0.827413 2.872792 + 42 1 0 -7.355085 -2.344213 2.139320 + 43 1 0 -6.164048 -2.357194 3.453320 + 44 16 0 1.742571 3.800939 -1.270193 + 45 6 0 2.274148 2.923821 0.170299 + 46 6 0 3.403389 2.085797 0.160142 + 47 6 0 1.596686 3.033832 1.399210 + 48 6 0 3.844615 1.434360 1.307981 + 49 1 0 3.950186 1.950241 -0.768015 + 50 6 0 2.043505 2.382249 2.543305 + 51 1 0 0.708876 3.656360 1.456147 + 52 6 0 3.184396 1.577167 2.528430 + 53 1 0 4.724234 0.798016 1.248697 + 54 1 0 1.488553 2.502977 3.470722 + 55 6 0 3.682669 0.902952 3.779554 + 56 1 0 4.271941 1.594246 4.392921 + 57 1 0 2.853679 0.545783 4.396874 + 58 1 0 4.320751 0.048034 3.541988 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1269582 0.0717909 0.0650725 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.9685830416 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.9121097631 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.9030149519 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.00D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.06D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999945 -0.010339 -0.000827 0.001635 Ang= -1.20 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 71971212. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.24D-14 for 1639. + Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 2207 1025. + Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 1639. + Iteration 1 A^-1*A deviation from orthogonality is 6.99D-15 for 4246 4200. + Error on total polarization charges = 0.06420 + SCF Done: E(RwB97XD) = -8986.06391090 A.U. after 15 cycles + NFock= 15 Conv=0.30D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000032074 0.000048552 -0.000045061 + 2 6 -0.000017259 0.000001585 -0.000017136 + 3 6 0.000025584 0.000032049 0.000009066 + 4 6 -0.000097223 -0.000053649 -0.000010602 + 5 6 -0.000041480 -0.000017276 -0.000014304 + 6 6 -0.000045790 -0.000068955 -0.000032169 + 7 1 -0.000001435 0.000001592 -0.000003675 + 8 1 0.000007953 0.000012543 -0.000001352 + 9 1 0.000003833 0.000001218 -0.000005120 + 10 1 -0.000029544 0.000009086 -0.000086202 + 11 53 0.000007477 -0.000048498 0.000034366 + 12 6 0.000082284 0.000029385 -0.000054131 + 13 8 -0.000044853 0.000042084 -0.000046154 + 14 8 -0.000015779 -0.000012639 0.000042112 + 15 6 0.000137010 -0.000003678 0.000089132 + 16 6 -0.000047258 0.000019907 0.000066559 + 17 6 -0.000026706 -0.000017936 -0.000001601 + 18 6 -0.000026880 0.000001544 0.000002146 + 19 6 -0.000002668 -0.000037614 -0.000060043 + 20 6 0.000001948 -0.000010865 -0.000000449 + 21 1 0.000003410 -0.000009354 -0.000001567 + 22 6 0.000004696 0.000011614 -0.000001126 + 23 1 -0.000017216 -0.000010745 0.000031762 + 24 6 -0.000002509 -0.000013353 -0.000009438 + 25 1 0.000006322 0.000001118 -0.000004273 + 26 1 -0.000004326 -0.000000665 -0.000000035 + 27 1 0.000001397 -0.000001900 0.000004147 + 28 6 0.000025685 -0.000004888 -0.000003186 + 29 6 -0.000043816 0.000009296 0.000011459 + 30 6 0.000024203 0.000023935 0.000003592 + 31 6 0.000016433 0.000041434 -0.000012706 + 32 6 -0.000017364 -0.000045934 -0.000001001 + 33 6 0.000004118 0.000011416 0.000005150 + 34 1 0.000005958 -0.000001350 -0.000008735 + 35 1 0.000012615 -0.000010417 -0.000024316 + 36 1 0.000001939 -0.000005527 0.000004493 + 37 1 -0.000002314 -0.000012001 0.000005607 + 38 16 0.000030136 -0.000024944 0.000039742 + 39 1 0.000035345 -0.000068137 -0.000016588 + 40 6 -0.000022630 -0.000003757 -0.000000812 + 41 1 0.000018336 0.000011722 0.000018838 + 42 1 0.000004449 0.000025268 0.000001187 + 43 1 0.000009431 0.000006456 -0.000006532 + 44 16 -0.000011665 0.000016524 -0.000047149 + 45 6 -0.000064104 0.000001089 -0.000033022 + 46 6 0.000087625 -0.000016796 -0.000002824 + 47 6 0.000137756 0.000039738 0.000053766 + 48 6 -0.000096528 0.000093788 0.000055777 + 49 1 0.000025458 0.000000951 0.000029312 + 50 6 -0.000009627 0.000037605 0.000048875 + 51 1 0.000011054 0.000013306 0.000004201 + 52 6 -0.000094406 -0.000043416 -0.000037783 + 53 1 -0.000008878 -0.000008171 -0.000001405 + 54 1 -0.000013919 0.000002034 -0.000012754 + 55 6 0.000007607 -0.000023679 0.000006179 + 56 1 0.000026704 0.000006774 0.000019822 + 57 1 0.000024186 0.000005169 0.000030779 + 58 1 -0.000016852 0.000017364 -0.000014818 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000137756 RMS 0.000034617 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000588974 RMS 0.000085642 + Search for a local minimum. + Step number 72 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 55 56 57 58 59 + 60 61 62 63 64 + 65 66 67 68 69 + 70 71 72 + DE= 1.23D-05 DEPred=-1.02D-05 R=-1.21D+00 + Trust test=-1.21D+00 RLast= 2.45D-01 DXMaxT set to 1.27D-01 + ITU= -1 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 + ITU= 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 + ITU= 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00001 0.00064 0.00277 0.00512 0.00694 + Eigenvalues --- 0.00857 0.01030 0.01266 0.01337 0.01568 + Eigenvalues --- 0.01649 0.01722 0.01751 0.01765 0.01777 + Eigenvalues --- 0.01788 0.01801 0.01843 0.01870 0.01930 + Eigenvalues --- 0.02051 0.02095 0.02103 0.02223 0.02238 + Eigenvalues --- 0.02284 0.02303 0.02371 0.02385 0.02449 + Eigenvalues --- 0.02491 0.02544 0.02565 0.02590 0.02598 + Eigenvalues --- 0.02646 0.02710 0.02749 0.02838 0.02893 + Eigenvalues --- 0.02904 0.02926 0.02937 0.03048 0.03219 + Eigenvalues --- 0.03358 0.03966 0.04813 0.05158 0.05595 + Eigenvalues --- 0.05664 0.05772 0.05793 0.06478 0.08194 + Eigenvalues --- 0.10194 0.10342 0.10743 0.11087 0.11220 + Eigenvalues --- 0.11331 0.11365 0.11387 0.11563 0.11782 + Eigenvalues --- 0.11801 0.11949 0.12070 0.12089 0.12136 + Eigenvalues --- 0.12193 0.12234 0.12444 0.12557 0.12595 + Eigenvalues --- 0.12690 0.13014 0.13996 0.14240 0.14407 + Eigenvalues --- 0.14515 0.14746 0.14898 0.16213 0.16931 + Eigenvalues --- 0.17169 0.17486 0.18097 0.18297 0.18799 + Eigenvalues --- 0.18892 0.19205 0.19322 0.19362 0.19413 + Eigenvalues --- 0.19523 0.19605 0.19881 0.20010 0.20243 + Eigenvalues --- 0.21114 0.22286 0.23069 0.23615 0.24706 + Eigenvalues --- 0.25751 0.26714 0.27090 0.28121 0.28623 + Eigenvalues --- 0.29357 0.31000 0.32166 0.32438 0.33338 + Eigenvalues --- 0.33456 0.33728 0.34160 0.34244 0.34609 + Eigenvalues --- 0.34685 0.34856 0.35559 0.35716 0.35760 + Eigenvalues --- 0.35838 0.35994 0.36019 0.36022 0.36082 + Eigenvalues --- 0.36095 0.36143 0.36221 0.36257 0.36287 + Eigenvalues --- 0.36317 0.36456 0.36613 0.37215 0.37467 + Eigenvalues --- 0.38704 0.40193 0.41141 0.41779 0.41995 + Eigenvalues --- 0.42205 0.42469 0.42855 0.43824 0.44799 + Eigenvalues --- 0.46831 0.47062 0.47428 0.47825 0.47938 + Eigenvalues --- 0.48058 0.48123 0.48893 0.50694 0.51492 + Eigenvalues --- 0.51703 0.51951 0.58947 0.62993 0.69077 + Eigenvalues --- 0.78294 0.87684 1.33989 + Eigenvalue 1 is 1.09D-05 Eigenvector: + D102 D99 D104 D103 D101 + 1 0.41346 0.41081 0.40469 0.40291 0.40204 + D100 R14 D136 D134 D135 + 1 0.40026 -0.05798 0.03012 0.02945 0.02857 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 + RFO step: Lambda=-3.45425881D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 65 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.00004 0.53346 0.00000 0.46649 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.04399907 RMS(Int)= 0.00176679 + Iteration 2 RMS(Cart)= 0.00187014 RMS(Int)= 0.00000464 + Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000248 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62653 0.00003 0.00024 -0.00063 -0.00039 2.62614 + R2 2.62724 -0.00007 -0.00021 0.00020 -0.00001 2.62723 + R3 2.04881 -0.00000 -0.00003 0.00009 0.00005 2.04887 + R4 2.62264 0.00004 -0.00015 0.00141 0.00126 2.62391 + R5 2.04862 -0.00000 -0.00002 0.00017 0.00015 2.04877 + R6 2.63511 -0.00001 0.00018 -0.00050 -0.00032 2.63479 + R7 2.04791 -0.00000 -0.00000 0.00013 0.00012 2.04804 + R8 2.62339 -0.00013 -0.00014 0.00020 0.00006 2.62345 + R9 2.87694 0.00001 0.00047 -0.00094 -0.00047 2.87647 + R10 2.61526 -0.00015 0.00018 -0.00186 -0.00169 2.61358 + R11 4.03880 -0.00031 -0.00167 0.00101 -0.00066 4.03815 + R12 2.04471 0.00005 -0.00010 0.00020 0.00011 2.04482 + R13 3.99130 -0.00013 -0.00063 0.00401 0.00338 3.99468 + R14 8.52084 0.00012 0.00650 0.04045 0.04694 8.56778 + R15 2.40084 0.00007 -0.00001 0.00044 0.00043 2.40127 + R16 2.32806 0.00001 -0.00009 0.00037 0.00028 2.32834 + R17 2.52793 0.00005 0.00005 -0.00075 -0.00071 2.52723 + R18 2.05810 -0.00003 -0.00015 0.00072 0.00057 2.05867 + R19 2.80752 -0.00005 -0.00043 0.00070 0.00027 2.80779 + R20 3.36418 -0.00006 0.00064 -0.00226 -0.00162 3.36256 + R21 2.63948 0.00001 -0.00004 -0.00019 -0.00023 2.63925 + R22 2.63780 -0.00005 -0.00031 -0.00050 -0.00082 2.63698 + R23 2.62322 -0.00001 -0.00006 0.00050 0.00044 2.62365 + R24 2.04937 0.00000 0.00008 0.00006 0.00015 2.04951 + R25 2.62679 0.00000 0.00009 -0.00010 -0.00000 2.62678 + R26 2.05015 0.00000 0.00001 0.00011 0.00013 2.05027 + R27 2.63198 -0.00000 0.00008 0.00005 0.00013 2.63212 + R28 2.04929 -0.00000 -0.00002 0.00002 -0.00000 2.04929 + R29 2.62747 -0.00000 0.00001 -0.00008 -0.00006 2.62741 + R30 2.04941 -0.00000 -0.00001 0.00002 0.00001 2.04942 + 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2.65751 + R49 2.65994 0.00009 -0.00029 -0.00050 -0.00080 2.65914 + R50 2.62977 0.00002 -0.00034 -0.00098 -0.00132 2.62845 + R51 2.05176 -0.00002 0.00001 -0.00027 -0.00027 2.05149 + R52 2.62744 -0.00002 0.00051 0.00002 0.00054 2.62798 + R53 2.05189 0.00000 0.00005 -0.00016 -0.00011 2.05177 + R54 2.63600 -0.00002 0.00032 0.00040 0.00072 2.63672 + R55 2.05466 0.00000 0.00010 -0.00028 -0.00018 2.05448 + R56 2.63887 -0.00005 -0.00049 -0.00006 -0.00055 2.63832 + R57 2.05507 -0.00001 -0.00005 -0.00006 -0.00010 2.05497 + R58 2.84600 0.00004 0.00002 -0.00029 -0.00027 2.84574 + R59 2.07125 0.00003 0.00029 -0.00033 -0.00004 2.07122 + R60 2.06653 0.00000 -0.00017 -0.00016 -0.00033 2.06620 + R61 2.06532 -0.00002 0.00006 0.00042 0.00047 2.06579 + A1 2.09992 -0.00004 -0.00026 0.00036 0.00010 2.10002 + A2 2.10327 0.00002 0.00022 -0.00052 -0.00030 2.10297 + A3 2.07993 0.00001 0.00004 0.00015 0.00020 2.08013 + A4 2.09369 0.00002 0.00018 -0.00075 -0.00057 2.09312 + A5 2.09547 -0.00002 -0.00023 0.00066 0.00043 2.09590 + A6 2.09399 -0.00001 0.00003 0.00013 0.00016 2.09415 + A7 2.11138 -0.00004 0.00009 -0.00023 -0.00014 2.11124 + A8 2.11225 0.00003 -0.00014 0.00015 0.00002 2.11227 + A9 2.05954 0.00001 0.00005 0.00007 0.00013 2.05967 + A10 2.05000 -0.00007 -0.00032 0.00056 0.00024 2.05024 + A11 2.10734 0.00016 0.00004 0.00206 0.00210 2.10944 + A12 2.12584 -0.00008 0.00029 -0.00265 -0.00236 2.12348 + A13 2.14572 0.00016 0.00026 -0.00045 -0.00019 2.14553 + A14 2.03752 0.00003 0.00009 0.00078 0.00088 2.03840 + A15 2.09994 -0.00019 -0.00034 -0.00035 -0.00068 2.09926 + A16 2.06559 -0.00004 0.00004 0.00055 0.00059 2.06618 + A17 2.09488 0.00010 0.00025 -0.00077 -0.00051 2.09437 + A18 2.12261 -0.00006 -0.00031 0.00026 -0.00006 2.12255 + A19 1.64347 -0.00035 -0.00259 0.00528 0.00268 1.64615 + A20 1.72114 -0.00012 0.00004 0.00028 0.00035 1.72148 + A21 0.92166 -0.00010 -0.00273 -0.01069 -0.01342 0.90824 + A22 1.99475 -0.00004 0.00044 -0.00090 -0.00046 1.99429 + A23 2.07394 -0.00002 -0.00064 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0.00014 -0.00036 -0.00022 2.08839 + A42 2.09615 -0.00000 -0.00006 0.00002 -0.00004 2.09611 + A43 2.09546 -0.00001 -0.00006 -0.00031 -0.00038 2.09508 + A44 2.08878 0.00000 0.00004 0.00045 0.00049 2.08927 + A45 2.09892 0.00000 0.00002 -0.00013 -0.00011 2.09882 + A46 2.09178 0.00001 0.00017 -0.00026 -0.00009 2.09168 + A47 2.09510 0.00000 -0.00002 -0.00017 -0.00020 2.09490 + A48 2.09631 -0.00001 -0.00015 0.00044 0.00029 2.09660 + A49 2.09087 -0.00004 -0.00023 0.00065 0.00042 2.09129 + A50 2.09885 0.00001 0.00009 -0.00034 -0.00025 2.09860 + A51 2.09343 0.00003 0.00014 -0.00032 -0.00017 2.09326 + A52 2.09187 0.00003 0.00012 0.00006 0.00018 2.09205 + A53 2.08159 0.00018 0.00099 -0.00218 -0.00119 2.08040 + A54 2.10930 -0.00020 -0.00105 0.00207 0.00102 2.11033 + A55 2.09038 0.00002 0.00018 -0.00108 -0.00091 2.08947 + A56 2.09866 -0.00004 -0.00063 0.00252 0.00189 2.10055 + A57 2.09413 0.00002 0.00045 -0.00145 -0.00099 2.09313 + A58 2.11521 -0.00001 -0.00018 0.00063 0.00045 2.11566 + A59 2.08181 0.00000 0.00008 0.00029 0.00037 2.08218 + A60 2.08612 0.00001 0.00009 -0.00090 -0.00081 2.08532 + A61 2.06328 -0.00000 0.00002 0.00023 0.00024 2.06352 + A62 2.10406 -0.00006 -0.00021 -0.00166 -0.00186 2.10220 + A63 2.11574 0.00006 0.00017 0.00147 0.00164 2.11738 + A64 2.11443 0.00000 0.00009 -0.00040 -0.00031 2.11412 + A65 2.08113 0.00000 0.00001 -0.00005 -0.00003 2.08110 + A66 2.08754 -0.00000 -0.00010 0.00045 0.00035 2.08789 + A67 1.77983 -0.00055 -0.00188 0.00311 0.00124 1.78106 + A68 1.92852 -0.00000 -0.00036 0.00074 0.00037 1.92890 + A69 1.94294 0.00003 0.00023 0.00039 0.00062 1.94356 + A70 1.93972 -0.00002 0.00014 -0.00160 -0.00147 1.93825 + A71 1.88217 -0.00000 -0.00030 0.00319 0.00289 1.88506 + A72 1.87408 -0.00001 0.00002 -0.00200 -0.00198 1.87210 + A73 1.89401 0.00001 0.00027 -0.00069 -0.00041 1.89360 + A74 1.19641 0.00059 0.00573 -0.00297 0.00276 1.19916 + A75 2.13069 0.00030 -0.00054 0.00103 0.00049 2.13119 + A76 2.12676 -0.00024 0.00078 -0.00173 -0.00095 2.12581 + A77 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-3.12967 + D50 0.00164 -0.00001 0.00028 0.00113 0.00141 0.00304 + D51 0.01415 0.00001 0.00038 0.00031 0.00069 0.01484 + D52 -3.13577 0.00000 0.00061 -0.00047 0.00013 -3.13563 + D53 3.13587 0.00001 0.00022 -0.00170 -0.00148 3.13439 + D54 -0.01754 -0.00001 -0.00076 -0.00139 -0.00215 -0.01969 + D55 -0.00980 -0.00000 -0.00011 -0.00013 -0.00024 -0.01004 + D56 3.11997 -0.00002 -0.00109 0.00019 -0.00090 3.11907 + D57 -0.01130 -0.00000 -0.00026 -0.00030 -0.00056 -0.01186 + D58 3.13153 -0.00000 -0.00028 -0.00028 -0.00056 3.13097 + D59 3.13862 -0.00000 -0.00049 0.00048 -0.00000 3.13862 + D60 -0.00174 -0.00000 -0.00051 0.00050 -0.00001 -0.00175 + D61 0.00257 -0.00000 -0.00027 -0.00008 -0.00036 0.00221 + D62 3.13779 -0.00001 -0.00040 0.00026 -0.00014 3.13765 + D63 -3.12712 0.00002 0.00071 -0.00039 0.00033 -3.12680 + D64 0.00810 0.00001 0.00059 -0.00005 0.00055 0.00865 + D65 0.00398 0.00000 -0.00012 0.00009 -0.00003 0.00394 + D66 -3.13407 0.00001 0.00012 -0.00046 -0.00034 -3.13440 + D67 -3.13886 -0.00000 -0.00010 0.00007 -0.00003 -3.13889 + D68 0.00628 0.00000 0.00015 -0.00048 -0.00033 0.00595 + D69 0.00040 0.00000 0.00039 0.00010 0.00049 0.00089 + D70 3.13844 -0.00000 0.00014 0.00065 0.00079 3.13924 + D71 -3.13479 0.00001 0.00051 -0.00024 0.00027 -3.13452 + D72 0.00325 0.00000 0.00027 0.00030 0.00057 0.00382 + D73 0.00302 -0.00000 -0.00025 -0.00007 -0.00031 0.00270 + D74 3.11389 0.00003 0.00180 -0.00181 -0.00001 3.11388 + D75 3.13541 -0.00001 -0.00027 -0.00090 -0.00117 3.13425 + D76 -0.03690 0.00002 0.00178 -0.00264 -0.00086 -0.03776 + D77 0.01698 0.00000 0.00066 -0.00288 -0.00223 0.01476 + D78 -3.13820 -0.00000 0.00060 -0.00248 -0.00188 -3.14007 + D79 -3.11544 0.00001 0.00068 -0.00205 -0.00138 -3.11682 + D80 0.01256 0.00001 0.00062 -0.00165 -0.00103 0.01153 + D81 -0.02185 -0.00000 -0.00012 0.00228 0.00216 -0.01969 + D82 3.12628 0.00001 -0.00005 0.00437 0.00433 3.13061 + D83 -3.13223 -0.00004 -0.00223 0.00412 0.00189 -3.13034 + D84 0.01591 -0.00003 -0.00216 0.00622 0.00406 0.01997 + D85 2.14381 0.00001 0.00178 -0.01929 -0.01751 2.12630 + D86 -1.02882 0.00005 0.00387 -0.02109 -0.01722 -1.04604 + D87 0.02127 0.00000 0.00007 -0.00159 -0.00151 0.01976 + D88 -3.13104 0.00000 -0.00024 0.00115 0.00091 -3.13013 + D89 -3.12685 -0.00001 0.00000 -0.00366 -0.00366 -3.13051 + D90 0.00403 -0.00001 -0.00031 -0.00093 -0.00124 0.00279 + D91 -0.00165 0.00000 0.00032 -0.00129 -0.00097 -0.00262 + D92 -3.12772 0.00002 0.00153 -0.00445 -0.00292 -3.13064 + D93 -3.13250 -0.00000 0.00063 -0.00404 -0.00341 -3.13590 + D94 0.02462 0.00001 0.00184 -0.00720 -0.00536 0.01926 + D95 -0.01757 -0.00000 -0.00069 0.00353 0.00284 -0.01473 + D96 3.13766 -0.00000 -0.00063 0.00313 0.00250 3.14015 + D97 3.10840 -0.00002 -0.00191 0.00668 0.00478 3.11317 + D98 -0.01956 -0.00002 -0.00186 0.00628 0.00443 -0.01513 + D99 1.33361 -0.00003 0.01416 -0.14445 -0.13030 1.20332 + D100 -2.85862 -0.00002 0.01369 -0.13970 -0.12601 -2.98463 + D101 -0.74511 -0.00001 0.01428 -0.14141 -0.12712 -0.87223 + D102 -1.79199 -0.00002 0.01540 -0.14770 -0.13229 -1.92428 + D103 0.29896 -0.00001 0.01493 -0.14294 -0.12801 0.17096 + D104 2.41247 0.00001 0.01553 -0.14465 -0.12912 2.28335 + D105 1.11748 -0.00014 -0.00469 -0.01696 -0.02165 1.09583 + D106 -2.03422 -0.00016 -0.00431 -0.01476 -0.01906 -2.05328 + D107 3.10185 0.00005 0.00130 0.00224 0.00354 3.10539 + D108 -0.03106 0.00001 0.00205 -0.00140 0.00064 -0.03042 + D109 -0.03018 0.00006 0.00094 0.00016 0.00110 -0.02908 + D110 3.12009 0.00003 0.00168 -0.00348 -0.00180 3.11829 + D111 -3.10001 -0.00003 -0.00139 -0.00490 -0.00629 -3.10630 + D112 0.02638 -0.00002 -0.00020 -0.00441 -0.00461 0.02176 + D113 0.03205 -0.00004 -0.00103 -0.00282 -0.00385 0.02820 + D114 -3.12475 -0.00003 0.00015 -0.00233 -0.00217 -3.12692 + D115 0.00363 -0.00004 -0.00052 0.00387 0.00336 0.00699 + D116 -3.13996 -0.00003 -0.00027 0.00039 0.00012 -3.13984 + D117 3.13654 -0.00000 -0.00126 0.00752 0.00626 -3.14039 + D118 -0.00706 0.00001 -0.00102 0.00404 0.00302 -0.00404 + D119 -0.00746 0.00000 0.00071 0.00157 0.00228 -0.00518 + D120 3.13562 0.00002 0.00052 0.00212 0.00265 3.13827 + D121 -3.13381 -0.00001 -0.00048 0.00108 0.00060 -3.13321 + D122 0.00928 -0.00000 -0.00067 0.00163 0.00096 0.01024 + D123 0.02187 -0.00000 0.00014 -0.00506 -0.00492 0.01695 + D124 -3.11184 0.00002 0.00500 -0.01121 -0.00621 -3.11805 + D125 -3.11772 -0.00001 -0.00011 -0.00156 -0.00167 -3.11939 + D126 0.03176 0.00001 0.00475 -0.00772 -0.00296 0.02880 + D127 -0.02000 0.00002 -0.00024 0.00241 0.00217 -0.01782 + D128 3.11374 -0.00000 -0.00511 0.00853 0.00343 3.11717 + D129 3.12010 0.00001 -0.00005 0.00185 0.00180 3.12191 + D130 -0.02935 -0.00002 -0.00492 0.00798 0.00307 -0.02628 + D131 1.71066 -0.00003 -0.06120 -0.02453 -0.08573 1.62493 + D132 -2.48525 -0.00002 -0.06120 -0.02526 -0.08646 -2.57171 + D133 -0.38007 -0.00002 -0.05935 -0.02655 -0.08589 -0.46597 + D134 -1.42272 -0.00000 -0.05612 -0.03094 -0.08706 -1.50978 + D135 0.66456 0.00000 -0.05613 -0.03167 -0.08779 0.57677 + D136 2.76974 0.00001 -0.05427 -0.03296 -0.08723 2.68251 + Item Value Threshold Converged? + Maximum Force 0.000589 0.000450 NO + RMS Force 0.000086 0.000300 YES + Maximum Displacement 0.273876 0.001800 NO + RMS Displacement 0.044096 0.001200 NO + Predicted change in Energy=-2.047541D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.101621 -1.202804 2.476135 + 2 6 0 2.143624 -2.068520 2.785986 + 3 6 0 2.984613 -2.527907 1.781165 + 4 6 0 2.798085 -2.138125 0.455543 + 5 6 0 1.749852 -1.269034 0.185030 + 6 6 0 0.898792 -0.789772 1.164223 + 7 1 0 0.444733 -0.831667 3.254770 + 8 1 0 2.303637 -2.381265 3.811651 + 9 1 0 3.803122 -3.202776 2.002890 + 10 1 0 0.098437 -0.099589 0.931930 + 11 53 0 1.483995 -0.685587 -1.853409 + 12 6 0 3.709000 -2.659109 -0.647084 + 13 8 0 3.403522 -2.253571 -1.811940 + 14 8 0 4.638578 -3.409562 -0.345775 + 15 6 0 -0.104389 0.644220 -1.432455 + 16 6 0 -1.384577 0.298217 -1.259518 + 17 6 0 -2.370595 1.343230 -0.880870 + 18 6 0 -3.581705 1.487789 -1.561235 + 19 6 0 -2.074975 2.195738 0.183585 + 20 6 0 -4.473997 2.484504 -1.189794 + 21 1 0 -3.821812 0.825847 -2.386125 + 22 6 0 -2.972861 3.189042 0.556872 + 23 1 0 -1.143420 2.069496 0.725253 + 24 6 0 -4.173319 3.335676 -0.129065 + 25 1 0 -5.407999 2.596807 -1.729267 + 26 1 0 -2.734920 3.843884 1.387969 + 27 1 0 -4.875858 4.108776 0.162385 + 28 6 0 -4.552556 -1.808969 -0.720482 + 29 6 0 -3.272963 -1.482044 -0.286751 + 30 6 0 -3.030744 -1.278736 1.072169 + 31 6 0 -4.074404 -1.381316 1.979265 + 32 6 0 -5.368469 -1.709168 1.561509 + 33 6 0 -5.586734 -1.928732 0.202873 + 34 1 0 -4.749096 -1.961624 -1.775921 + 35 1 0 -2.033034 -1.033293 1.420485 + 36 1 0 -3.880418 -1.211212 3.033871 + 37 1 0 -6.581828 -2.185767 -0.146036 + 38 16 0 -1.949344 -1.374610 -1.480667 + 39 1 0 0.221603 1.682897 -1.391491 + 40 6 0 -6.490499 -1.801995 2.558445 + 41 1 0 -6.736017 -0.810680 2.953323 + 42 1 0 -7.392387 -2.217301 2.104484 + 43 1 0 -6.209623 -2.429472 3.408611 + 44 16 0 1.681852 3.810738 -1.305760 + 45 6 0 2.208995 2.962129 0.153785 + 46 6 0 3.339329 2.125537 0.164926 + 47 6 0 1.524026 3.093221 1.375964 + 48 6 0 3.773126 1.494596 1.326123 + 49 1 0 3.891191 1.972541 -0.757339 + 50 6 0 1.961788 2.459090 2.533630 + 51 1 0 0.636404 3.717174 1.416812 + 52 6 0 3.102304 1.653859 2.539167 + 53 1 0 4.653828 0.858568 1.283687 + 54 1 0 1.399553 2.593982 3.454624 + 55 6 0 3.591076 0.993769 3.801353 + 56 1 0 4.248089 1.662499 4.369191 + 57 1 0 2.758305 0.723284 4.456199 + 58 1 0 4.158172 0.085716 3.580308 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1263333 0.0720789 0.0652813 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5057.4440124200 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5057.3874418316 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5057.3783626999 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.24D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.80D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999959 0.007369 0.002788 -0.004393 Ang= 1.03 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72383232. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 4905. + Iteration 1 A*A^-1 deviation from orthogonality is 4.53D-15 for 1356 67. + Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 4905. + Iteration 1 A^-1*A deviation from orthogonality is 2.89D-14 for 1395 1349. + Error on total polarization charges = 0.06417 + SCF Done: E(RwB97XD) = -8986.06382820 A.U. after 15 cycles + NFock= 15 Conv=0.37D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.70 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000112010 0.000224334 0.000133571 + 2 6 -0.000028158 -0.000574790 -0.000392465 + 3 6 0.000011744 0.000205918 0.000297408 + 4 6 -0.000249445 -0.000038781 -0.000348858 + 5 6 -0.000112486 -0.000007016 -0.000209895 + 6 6 -0.000328167 0.000581085 0.000455223 + 7 1 0.000013970 0.000017655 -0.000044551 + 8 1 -0.000031435 0.000004087 -0.000074025 + 9 1 0.000011453 0.000051471 0.000021224 + 10 1 0.000303222 0.000047679 -0.000023352 + 11 53 -0.000263276 0.000419654 -0.000266893 + 12 6 0.000347187 -0.000284443 0.000048255 + 13 8 0.000219846 -0.000241379 0.000086856 + 14 8 -0.000178580 0.000274036 -0.000027507 + 15 6 0.000477385 -0.000023661 0.000641586 + 16 6 -0.000372498 0.000040965 -0.000020411 + 17 6 0.000138726 -0.000042233 0.000055863 + 18 6 -0.000093973 -0.000073204 -0.000050303 + 19 6 0.000197925 -0.000037193 0.000162927 + 20 6 0.000002234 -0.000135611 0.000009105 + 21 1 0.000023786 -0.000070546 0.000024785 + 22 6 -0.000072302 0.000042957 0.000035663 + 23 1 -0.000002984 0.000111167 -0.000013537 + 24 6 -0.000000737 -0.000056979 -0.000070826 + 25 1 0.000002279 0.000003300 0.000001261 + 26 1 0.000030886 -0.000027237 -0.000005422 + 27 1 0.000011098 0.000003564 0.000015924 + 28 6 0.000046229 -0.000015805 -0.000044348 + 29 6 0.000007248 0.000017876 0.000185783 + 30 6 0.000066440 0.000083392 0.000038753 + 31 6 0.000037808 0.000053920 -0.000061660 + 32 6 0.000054983 0.000213987 0.000000716 + 33 6 -0.000085323 -0.000167763 -0.000036515 + 34 1 0.000017712 0.000001328 -0.000024626 + 35 1 -0.000461188 -0.000109059 -0.000240674 + 36 1 0.000054034 -0.000007427 0.000028817 + 37 1 -0.000020682 0.000003986 0.000003466 + 38 16 -0.000377092 -0.000177565 -0.000101929 + 39 1 0.000177716 -0.000398636 -0.000288045 + 40 6 0.000167527 0.000327234 0.000055585 + 41 1 -0.000080665 -0.000133796 -0.000015148 + 42 1 -0.000025653 -0.000071367 0.000059569 + 43 1 -0.000049548 -0.000111156 0.000041630 + 44 16 0.000260985 0.000001571 -0.000002039 + 45 6 -0.000360288 0.000350607 -0.000267437 + 46 6 0.000069925 0.000010087 -0.000039467 + 47 6 0.000128065 0.000061975 0.000050336 + 48 6 -0.000045563 -0.000191246 0.000213041 + 49 1 0.000142416 0.000100954 -0.000091946 + 50 6 0.000034683 -0.000182376 0.000014985 + 51 1 -0.000061123 -0.000002230 -0.000001334 + 52 6 -0.000043309 -0.000063943 -0.000087812 + 53 1 -0.000005066 -0.000122656 0.000007707 + 54 1 -0.000016773 -0.000033999 0.000004937 + 55 6 0.000074941 -0.000004024 0.000102850 + 56 1 0.000105372 0.000056036 -0.000013915 + 57 1 -0.000002081 -0.000108783 0.000060849 + 58 1 0.000018558 0.000204080 0.000006263 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000641586 RMS 0.000172327 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001062576 RMS 0.000206772 + Search for a local minimum. + Step number 73 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 67 68 69 70 71 + 72 73 + DE= 8.27D-05 DEPred=-2.05D-05 R=-4.04D+00 + Trust test=-4.04D+00 RLast= 3.93D-01 DXMaxT set to 6.34D-02 + ITU= -1 -1 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 + ITU= -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 + ITU= -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00002 0.00057 0.00336 0.00562 0.00693 + Eigenvalues --- 0.00863 0.01101 0.01286 0.01545 0.01630 + Eigenvalues --- 0.01643 0.01717 0.01759 0.01765 0.01788 + Eigenvalues --- 0.01792 0.01806 0.01844 0.01887 0.01928 + Eigenvalues --- 0.02015 0.02099 0.02103 0.02193 0.02211 + Eigenvalues --- 0.02283 0.02303 0.02361 0.02391 0.02441 + Eigenvalues --- 0.02443 0.02537 0.02572 0.02591 0.02601 + Eigenvalues --- 0.02678 0.02736 0.02754 0.02845 0.02873 + Eigenvalues --- 0.02919 0.02930 0.02935 0.03166 0.03298 + Eigenvalues --- 0.03455 0.03836 0.04882 0.05474 0.05590 + Eigenvalues --- 0.05669 0.05775 0.05786 0.06403 0.08180 + Eigenvalues --- 0.10201 0.10343 0.10748 0.11094 0.11233 + Eigenvalues --- 0.11331 0.11371 0.11387 0.11562 0.11783 + Eigenvalues --- 0.11815 0.11940 0.12070 0.12117 0.12144 + Eigenvalues --- 0.12202 0.12230 0.12443 0.12556 0.12596 + Eigenvalues --- 0.12690 0.13025 0.14022 0.14263 0.14414 + Eigenvalues --- 0.14516 0.14805 0.15011 0.16346 0.17003 + Eigenvalues --- 0.17198 0.17491 0.18098 0.18280 0.18806 + Eigenvalues --- 0.18885 0.19203 0.19340 0.19375 0.19425 + Eigenvalues --- 0.19523 0.19608 0.19893 0.19942 0.20301 + Eigenvalues --- 0.21438 0.22131 0.23341 0.23795 0.24800 + Eigenvalues --- 0.25735 0.26761 0.27465 0.28073 0.28801 + Eigenvalues --- 0.29392 0.31072 0.32374 0.32800 0.33331 + Eigenvalues --- 0.33475 0.33723 0.34140 0.34205 0.34624 + Eigenvalues --- 0.34686 0.34812 0.35551 0.35715 0.35762 + Eigenvalues --- 0.35836 0.35995 0.36019 0.36023 0.36085 + Eigenvalues --- 0.36119 0.36165 0.36229 0.36265 0.36311 + Eigenvalues --- 0.36419 0.36482 0.36743 0.37155 0.37477 + Eigenvalues --- 0.38691 0.40195 0.41217 0.41659 0.41899 + Eigenvalues --- 0.42344 0.42459 0.42872 0.43092 0.45161 + Eigenvalues --- 0.46771 0.47066 0.47411 0.47825 0.47939 + Eigenvalues --- 0.48009 0.48065 0.48859 0.50753 0.51433 + Eigenvalues --- 0.51728 0.52044 0.58619 0.62466 0.66428 + Eigenvalues --- 0.78250 0.89514 1.35960 + Eigenvalue 1 is 1.89D-05 Eigenvector: + D99 D102 D101 D104 D100 + 1 0.41355 0.41349 0.40462 0.40456 0.40424 + D103 R14 D132 D133 D131 + 1 0.40418 -0.02976 -0.01695 -0.01606 -0.01562 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 + RFO step: Lambda=-9.47808501D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 3 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.16013 0.00000 0.42102 0.00000 0.41885 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.03230694 RMS(Int)= 0.00145914 + Iteration 2 RMS(Cart)= 0.00153035 RMS(Int)= 0.00000332 + Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000059 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62614 0.00007 0.00052 0.00000 0.00052 2.62666 + R2 2.62723 -0.00008 -0.00016 0.00000 -0.00016 2.62706 + R3 2.04887 -0.00002 -0.00007 0.00000 -0.00007 2.04879 + R4 2.62391 -0.00045 -0.00119 0.00000 -0.00119 2.62272 + R5 2.04877 -0.00008 -0.00014 0.00000 -0.00014 2.04862 + R6 2.63479 0.00005 0.00042 0.00000 0.00042 2.63521 + R7 2.04804 -0.00003 -0.00011 0.00000 -0.00011 2.04793 + R8 2.62345 0.00037 -0.00016 0.00000 -0.00016 2.62329 + R9 2.87647 0.00022 0.00078 0.00000 0.00078 2.87725 + R10 2.61358 0.00067 0.00157 0.00000 0.00157 2.61515 + R11 4.03815 -0.00010 -0.00081 0.00000 -0.00081 4.03734 + R12 2.04482 -0.00010 -0.00017 0.00000 -0.00017 2.04465 + R13 3.99468 -0.00060 -0.00335 0.00000 -0.00335 3.99133 + R14 8.56778 0.00021 -0.03457 0.00000 -0.03457 8.53321 + R15 2.40127 -0.00019 -0.00037 0.00000 -0.00037 2.40090 + R16 2.32834 -0.00032 -0.00031 0.00000 -0.00031 2.32803 + R17 2.52723 0.00070 0.00064 0.00000 0.00064 2.52786 + R18 2.05867 -0.00015 -0.00061 0.00000 -0.00061 2.05806 + R19 2.80779 -0.00032 -0.00058 0.00000 -0.00058 2.80721 + R20 3.36256 0.00051 0.00190 0.00000 0.00190 3.36445 + R21 2.63925 -0.00009 0.00016 0.00000 0.00016 2.63941 + R22 2.63698 0.00016 0.00044 0.00000 0.00044 2.63742 + R23 2.62365 -0.00016 -0.00042 0.00000 -0.00042 2.62324 + R24 2.04951 0.00001 -0.00006 0.00000 -0.00006 2.04946 + R25 2.62678 0.00000 0.00008 0.00000 0.00008 2.62686 + R26 2.05027 -0.00005 -0.00010 0.00000 -0.00010 2.05018 + R27 2.63212 0.00002 -0.00005 0.00000 -0.00005 2.63207 + R28 2.04929 -0.00000 -0.00001 0.00000 -0.00001 2.04928 + R29 2.62741 0.00005 0.00007 0.00000 0.00007 2.62747 + R30 2.04942 -0.00000 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0.00059 0.00000 0.00059 2.65811 + R49 2.65914 0.00008 0.00043 0.00000 0.00043 2.65958 + R50 2.62845 0.00029 0.00084 0.00000 0.00084 2.62929 + R51 2.05149 0.00007 0.00023 0.00000 0.00023 2.05172 + R52 2.62798 0.00021 -0.00004 0.00000 -0.00004 2.62794 + R53 2.05177 0.00003 0.00014 0.00000 0.00014 2.05191 + R54 2.63672 -0.00003 -0.00035 0.00000 -0.00035 2.63637 + R55 2.05448 0.00010 0.00023 0.00000 0.00023 2.05471 + R56 2.63832 0.00001 0.00006 0.00000 0.00006 2.63838 + R57 2.05497 -0.00000 0.00005 0.00000 0.00005 2.05502 + R58 2.84574 0.00013 0.00024 0.00000 0.00024 2.84598 + R59 2.07122 0.00011 0.00027 0.00000 0.00027 2.07149 + R60 2.06620 0.00003 0.00014 0.00000 0.00014 2.06634 + R61 2.06579 -0.00020 -0.00036 0.00000 -0.00036 2.06543 + A1 2.10002 -0.00010 -0.00030 0.00000 -0.00029 2.09972 + A2 2.10297 0.00009 0.00043 0.00000 0.00043 2.10340 + A3 2.08013 0.00001 -0.00013 0.00000 -0.00013 2.07999 + A4 2.09312 0.00022 0.00063 0.00000 0.00063 2.09375 + A5 2.09590 -0.00011 -0.00055 0.00000 -0.00055 2.09535 + A6 2.09415 -0.00011 -0.00011 0.00000 -0.00011 2.09404 + A7 2.11124 0.00021 0.00019 0.00000 0.00019 2.11143 + A8 2.11227 -0.00014 -0.00013 0.00000 -0.00013 2.11214 + A9 2.05967 -0.00007 -0.00006 0.00000 -0.00006 2.05961 + A10 2.05024 -0.00023 -0.00046 0.00000 -0.00046 2.04978 + A11 2.10944 -0.00083 -0.00174 0.00000 -0.00174 2.10770 + A12 2.12348 0.00106 0.00223 0.00000 0.00223 2.12571 + A13 2.14553 -0.00006 0.00037 0.00000 0.00037 2.14590 + A14 2.03840 0.00038 -0.00067 0.00000 -0.00067 2.03773 + A15 2.09926 -0.00033 0.00030 0.00000 0.00030 2.09956 + A16 2.06618 -0.00004 -0.00046 0.00000 -0.00046 2.06572 + A17 2.09437 0.00007 0.00064 0.00000 0.00064 2.09500 + A18 2.12255 -0.00003 -0.00021 0.00000 -0.00021 2.12234 + A19 1.64615 -0.00067 -0.00438 0.00000 -0.00438 1.64177 + A20 1.72148 -0.00037 -0.00027 0.00000 -0.00027 1.72122 + A21 0.90824 0.00068 0.00915 0.00000 0.00915 0.91739 + A22 1.99429 0.00050 0.00075 0.00000 0.00075 1.99504 + A23 2.07467 -0.00034 -0.00114 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-1.42380 -0.00031 -0.01523 0.00000 -0.01523 -1.43904 + D34 1.74361 -0.00001 -0.00571 0.00000 -0.00571 1.73790 + D35 -3.12703 -0.00034 -0.01799 0.00000 -0.01799 3.13816 + D36 0.04038 -0.00004 -0.00847 0.00000 -0.00847 0.03192 + D37 0.21096 0.00065 0.00194 0.00000 0.00194 0.21291 + D38 1.75987 0.00020 -0.00188 0.00000 -0.00188 1.75799 + D39 3.07242 0.00020 0.00217 0.00000 0.00217 3.07459 + D40 -0.07747 0.00001 -0.00028 0.00000 -0.00028 -0.07774 + D41 -0.09727 -0.00014 -0.00837 0.00000 -0.00836 -0.10563 + D42 3.03603 -0.00032 -0.01081 0.00000 -0.01081 3.02522 + D43 2.28149 0.00002 0.01652 0.00000 0.01652 2.29801 + D44 -0.86300 -0.00003 0.01518 0.00000 0.01518 -0.84782 + D45 -0.85208 0.00020 0.01887 0.00000 0.01887 -0.83321 + D46 2.28661 0.00014 0.01752 0.00000 0.01752 2.30414 + D47 2.57838 0.00049 -0.01293 0.00000 -0.01293 2.56545 + D48 -0.57149 0.00031 -0.01536 0.00000 -0.01536 -0.58685 + D49 -3.12967 -0.00005 -0.00162 0.00000 -0.00162 -3.13129 + D50 0.00304 -0.00002 -0.00096 0.00000 -0.00096 0.00208 + D51 0.01484 0.00000 -0.00027 0.00000 -0.00027 0.01457 + D52 -3.13563 0.00003 0.00038 0.00000 0.00038 -3.13525 + D53 3.13439 0.00005 0.00143 0.00000 0.00143 3.13582 + D54 -0.01969 0.00006 0.00119 0.00000 0.00119 -0.01850 + D55 -0.01004 -0.00001 0.00011 0.00000 0.00011 -0.00993 + D56 3.11907 0.00000 -0.00013 0.00000 -0.00013 3.11893 + D57 -0.01186 0.00001 0.00026 0.00000 0.00026 -0.01160 + D58 3.13097 0.00001 0.00024 0.00000 0.00024 3.13121 + D59 3.13862 -0.00002 -0.00039 0.00000 -0.00039 3.13822 + D60 -0.00175 -0.00002 -0.00041 0.00000 -0.00041 -0.00215 + D61 0.00221 0.00000 0.00008 0.00000 0.00008 0.00228 + D62 3.13765 0.00001 -0.00021 0.00000 -0.00021 3.13744 + D63 -3.12680 -0.00001 0.00031 0.00000 0.00031 -3.12649 + D64 0.00865 -0.00000 0.00002 0.00000 0.00002 0.00867 + D65 0.00394 -0.00001 -0.00007 0.00000 -0.00007 0.00387 + D66 -3.13440 -0.00000 0.00039 0.00000 0.00039 -3.13402 + D67 -3.13889 -0.00001 -0.00005 0.00000 -0.00005 -3.13894 + D68 0.00595 -0.00000 0.00040 0.00000 0.00040 0.00635 + D69 0.00089 0.00001 -0.00010 0.00000 -0.00009 0.00080 + D70 3.13924 -0.00000 -0.00055 0.00000 -0.00055 3.13868 + D71 -3.13452 -0.00000 0.00019 0.00000 0.00019 -3.13432 + D72 0.00382 -0.00001 -0.00026 0.00000 -0.00026 0.00356 + D73 0.00270 -0.00002 0.00007 0.00000 0.00007 0.00277 + D74 3.11388 0.00003 0.00150 0.00000 0.00150 3.11538 + D75 3.13425 -0.00000 0.00077 0.00000 0.00077 3.13502 + D76 -0.03776 0.00004 0.00220 0.00000 0.00220 -0.03556 + D77 0.01476 0.00006 0.00242 0.00000 0.00242 0.01717 + D78 -3.14007 0.00003 0.00207 0.00000 0.00207 -3.13800 + D79 -3.11682 0.00004 0.00172 0.00000 0.00172 -3.11510 + D80 0.01153 0.00001 0.00138 0.00000 0.00138 0.01291 + D81 -0.01969 -0.00004 -0.00192 0.00000 -0.00192 -0.02162 + D82 3.13061 -0.00004 -0.00370 0.00000 -0.00370 3.12691 + D83 -3.13034 -0.00008 -0.00344 0.00000 -0.00344 -3.13378 + D84 0.01997 -0.00009 -0.00522 0.00000 -0.00522 0.01474 + D85 2.12630 0.00009 0.01616 0.00000 0.01616 2.14246 + D86 -1.04604 0.00013 0.01764 0.00000 0.01764 -1.02840 + D87 0.01976 0.00005 0.00134 0.00000 0.00134 0.02110 + D88 -3.13013 -0.00000 -0.00096 0.00000 -0.00096 -3.13109 + D89 -3.13051 0.00005 0.00310 0.00000 0.00310 -3.12741 + D90 0.00279 0.00001 0.00080 0.00000 0.00080 0.00359 + D91 -0.00262 -0.00001 0.00109 0.00000 0.00109 -0.00153 + D92 -3.13064 -0.00007 0.00372 0.00000 0.00372 -3.12692 + D93 -3.13590 0.00004 0.00340 0.00000 0.00340 -3.13251 + D94 0.01926 -0.00002 0.00603 0.00000 0.00603 0.02529 + D95 -0.01473 -0.00004 -0.00297 0.00000 -0.00297 -0.01770 + D96 3.14015 -0.00001 -0.00263 0.00000 -0.00263 3.13753 + D97 3.11317 0.00002 -0.00560 0.00000 -0.00560 3.10758 + D98 -0.01513 0.00005 -0.00525 0.00000 -0.00525 -0.02039 + D99 1.20332 0.00005 0.12352 0.00000 0.12352 1.32684 + D100 -2.98463 0.00010 0.11947 0.00000 0.11947 -2.86516 + D101 -0.87223 -0.00002 0.12090 0.00000 0.12090 -0.75133 + D102 -1.92428 -0.00002 0.12622 0.00000 0.12623 -1.79806 + D103 0.17096 0.00003 0.12218 0.00000 0.12218 0.29313 + D104 2.28335 -0.00009 0.12361 0.00000 0.12361 2.40696 + D105 1.09583 0.00042 0.01450 0.00000 0.01450 1.11034 + D106 -2.05328 0.00022 0.01263 0.00000 0.01263 -2.04065 + D107 3.10539 -0.00020 -0.00191 0.00000 -0.00191 3.10348 + D108 -0.03042 -0.00006 0.00113 0.00000 0.00113 -0.02928 + D109 -0.02908 -0.00002 -0.00015 0.00000 -0.00015 -0.02923 + D110 3.11829 0.00011 0.00290 0.00000 0.00290 3.12119 + D111 -3.10630 0.00020 0.00416 0.00000 0.00416 -3.10214 + D112 0.02176 0.00017 0.00372 0.00000 0.00372 0.02548 + D113 0.02820 0.00002 0.00239 0.00000 0.00239 0.03059 + D114 -3.12692 -0.00001 0.00194 0.00000 0.00194 -3.12498 + D115 0.00699 -0.00005 -0.00325 0.00000 -0.00325 0.00373 + D116 -3.13984 0.00006 -0.00032 0.00000 -0.00032 -3.14017 + D117 -3.14039 -0.00018 -0.00631 0.00000 -0.00631 3.13649 + D118 -0.00404 -0.00008 -0.00338 0.00000 -0.00338 -0.00742 + D119 -0.00518 0.00005 -0.00133 0.00000 -0.00133 -0.00651 + D120 3.13827 -0.00005 -0.00180 0.00000 -0.00180 3.13646 + D121 -3.13321 0.00008 -0.00089 0.00000 -0.00089 -3.13410 + D122 0.01024 -0.00002 -0.00136 0.00000 -0.00136 0.00888 + D123 0.01695 0.00012 0.00426 0.00000 0.00426 0.02121 + D124 -3.11805 0.00021 0.00930 0.00000 0.00930 -3.10874 + D125 -3.11939 0.00001 0.00132 0.00000 0.00132 -3.11807 + D126 0.02880 0.00010 0.00636 0.00000 0.00636 0.03517 + D127 -0.01782 -0.00012 -0.00202 0.00000 -0.00202 -0.01985 + D128 3.11717 -0.00021 -0.00705 0.00000 -0.00705 3.11012 + D129 3.12191 -0.00002 -0.00155 0.00000 -0.00155 3.12036 + D130 -0.02628 -0.00011 -0.00658 0.00000 -0.00658 -0.03286 + D131 1.62493 -0.00006 0.02282 0.00000 0.02282 1.64774 + D132 -2.57171 0.00000 0.02343 0.00000 0.02343 -2.54828 + D133 -0.46597 0.00002 0.02446 0.00000 0.02446 -0.44151 + D134 -1.50978 0.00003 0.02808 0.00000 0.02807 -1.48170 + D135 0.57677 0.00009 0.02869 0.00000 0.02869 0.60546 + D136 2.68251 0.00012 0.02972 0.00000 0.02972 2.71223 + Item Value Threshold Converged? + Maximum Force 0.001063 0.000450 NO + RMS Force 0.000207 0.000300 YES + Maximum Displacement 0.237124 0.001800 NO + RMS Displacement 0.032347 0.001200 NO + Predicted change in Energy=-3.850375D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.100924 -1.190599 2.479357 + 2 6 0 2.128187 -2.076529 2.782460 + 3 6 0 2.957999 -2.546810 1.774262 + 4 6 0 2.771867 -2.153243 0.449470 + 5 6 0 1.734916 -1.269224 0.184342 + 6 6 0 0.897959 -0.773732 1.168772 + 7 1 0 0.455885 -0.807097 3.261843 + 8 1 0 2.287200 -2.393492 3.806907 + 9 1 0 3.767855 -3.233150 1.992242 + 10 1 0 0.111019 -0.066955 0.940998 + 11 53 0 1.465809 -0.685763 -1.853217 + 12 6 0 3.678338 -2.680692 -0.654315 + 13 8 0 3.381949 -2.265034 -1.817738 + 14 8 0 4.596751 -3.444793 -0.353740 + 15 6 0 -0.113170 0.648379 -1.419683 + 16 6 0 -1.397042 0.310540 -1.255540 + 17 6 0 -2.375748 1.358978 -0.868685 + 18 6 0 -3.590920 1.506278 -1.541351 + 19 6 0 -2.071536 2.210138 0.194730 + 20 6 0 -4.479210 2.503900 -1.163635 + 21 1 0 -3.837006 0.844873 -2.364869 + 22 6 0 -2.965667 3.204592 0.574071 + 23 1 0 -1.137163 2.082481 0.731085 + 24 6 0 -4.170223 3.353652 -0.104186 + 25 1 0 -5.416496 2.618252 -1.696932 + 26 1 0 -2.721414 3.858262 1.404246 + 27 1 0 -4.869616 4.127503 0.192815 + 28 6 0 -4.575514 -1.793559 -0.716305 + 29 6 0 -3.291157 -1.467556 -0.295242 + 30 6 0 -3.034822 -1.267580 1.060840 + 31 6 0 -4.068677 -1.369850 1.979405 + 32 6 0 -5.366985 -1.695907 1.575070 + 33 6 0 -5.599300 -1.915284 0.218057 + 34 1 0 -4.783322 -1.944480 -1.769872 + 35 1 0 -2.032594 -1.026514 1.397277 + 36 1 0 -3.862213 -1.202938 3.032149 + 37 1 0 -6.597866 -2.173426 -0.120153 + 38 16 0 -1.978287 -1.354302 -1.500992 + 39 1 0 0.223301 1.683165 -1.373822 + 40 6 0 -6.481030 -1.784431 2.581482 + 41 1 0 -6.806018 -0.783006 2.882402 + 42 1 0 -7.346814 -2.307990 2.170792 + 43 1 0 -6.155500 -2.306853 3.484729 + 44 16 0 1.723668 3.790219 -1.315089 + 45 6 0 2.251202 2.940625 0.143375 + 46 6 0 3.382042 2.104162 0.152380 + 47 6 0 1.569068 3.071190 1.367459 + 48 6 0 3.819029 1.473174 1.312887 + 49 1 0 3.933249 1.953835 -0.770859 + 50 6 0 2.011521 2.439254 2.524520 + 51 1 0 0.680181 3.693338 1.410201 + 52 6 0 3.153112 1.635483 2.528016 + 53 1 0 4.699774 0.837140 1.268326 + 54 1 0 1.452232 2.575108 3.447195 + 55 6 0 3.651120 0.985542 3.792009 + 56 1 0 4.288129 1.670527 4.363526 + 57 1 0 2.822995 0.692127 4.442988 + 58 1 0 4.242935 0.093309 3.572274 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1264801 0.0719310 0.0651891 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.7229134143 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.6664815795 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.6573813544 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.01D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.03D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999994 -0.000375 -0.001901 0.002946 Ang= -0.40 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72471675. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 615. + Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2201 1021. + Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 615. + Iteration 1 A^-1*A deviation from orthogonality is 6.00D-15 for 1381 1349. + Error on total polarization charges = 0.06418 + SCF Done: E(RwB97XD) = -8986.06393476 A.U. after 15 cycles + NFock= 15 Conv=0.33D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000051387 0.000025009 -0.000007459 + 2 6 0.000031076 0.000027117 0.000009406 + 3 6 -0.000019575 -0.000037845 -0.000011714 + 4 6 0.000089021 0.000046461 -0.000015342 + 5 6 0.000071606 0.000019590 0.000005655 + 6 6 -0.000036222 0.000019033 0.000064726 + 7 1 -0.000002989 -0.000002143 0.000000628 + 8 1 -0.000002209 -0.000006362 0.000000507 + 9 1 -0.000005737 0.000003824 0.000009404 + 10 1 -0.000008090 -0.000011545 0.000017818 + 11 53 -0.000053998 -0.000069093 -0.000042167 + 12 6 -0.000093009 -0.000064884 0.000021413 + 13 8 -0.000008399 0.000052945 0.000048863 + 14 8 0.000034771 0.000007004 0.000000033 + 15 6 -0.000086781 -0.000068912 -0.000118128 + 16 6 0.000004931 -0.000043539 -0.000028238 + 17 6 0.000016690 -0.000005341 -0.000004764 + 18 6 -0.000007431 -0.000000239 0.000003712 + 19 6 0.000003282 0.000027663 0.000017236 + 20 6 0.000006047 -0.000004996 -0.000000969 + 21 1 0.000003542 -0.000001373 0.000009267 + 22 6 -0.000004983 0.000003949 -0.000004776 + 23 1 0.000013782 0.000011195 -0.000009745 + 24 6 0.000005320 -0.000006461 0.000006942 + 25 1 -0.000003324 -0.000001450 -0.000001044 + 26 1 0.000004874 0.000002594 -0.000004431 + 27 1 -0.000000461 0.000001749 -0.000002043 + 28 6 -0.000009579 -0.000017637 0.000014621 + 29 6 0.000016164 0.000037852 0.000024181 + 30 6 0.000003883 -0.000023305 0.000002974 + 31 6 0.000013467 0.000013743 -0.000015084 + 32 6 -0.000000407 -0.000000966 -0.000004842 + 33 6 -0.000006314 -0.000007008 0.000010205 + 34 1 0.000003044 -0.000004874 -0.000005586 + 35 1 -0.000026168 -0.000010170 -0.000004599 + 36 1 0.000005359 0.000006904 -0.000002629 + 37 1 -0.000001518 0.000002976 -0.000001763 + 38 16 0.000029418 0.000010168 0.000032377 + 39 1 -0.000026711 0.000055348 0.000008042 + 40 6 -0.000002543 0.000010127 0.000001304 + 41 1 0.000005024 0.000003152 0.000013415 + 42 1 -0.000002325 0.000009896 -0.000001272 + 43 1 -0.000008017 -0.000013107 -0.000006504 + 44 16 0.000079294 0.000048323 0.000016377 + 45 6 -0.000030347 -0.000032987 -0.000032892 + 46 6 0.000029125 0.000021965 0.000030791 + 47 6 -0.000024282 0.000010844 -0.000028222 + 48 6 0.000015238 0.000023740 -0.000083027 + 49 1 -0.000005862 -0.000007336 0.000003024 + 50 6 -0.000006993 -0.000002079 0.000027571 + 51 1 0.000000188 -0.000004544 0.000005697 + 52 6 0.000006956 0.000050897 0.000032414 + 53 1 0.000002346 -0.000009020 -0.000003599 + 54 1 0.000015382 -0.000007344 -0.000002310 + 55 6 -0.000057498 -0.000100791 -0.000020287 + 56 1 -0.000019037 -0.000008375 0.000009906 + 57 1 -0.000014465 -0.000000984 -0.000004744 + 58 1 0.000014056 0.000020641 0.000019672 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000118128 RMS 0.000028970 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000994425 RMS 0.000076123 + Search for a local minimum. + Step number 74 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 + DE= -1.07D-04 DEPred=-3.85D-05 R= 2.77D+00 + TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 1.0656D-01 9.5326D-01 + Trust test= 2.77D+00 RLast= 3.18D-01 DXMaxT set to 1.07D-01 + ITU= 1 -1 -1 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 + ITU= 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 + ITU= -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00002 0.00042 0.00356 0.00584 0.00705 + Eigenvalues --- 0.00911 0.01136 0.01276 0.01528 0.01597 + Eigenvalues --- 0.01641 0.01727 0.01767 0.01779 0.01791 + Eigenvalues --- 0.01794 0.01809 0.01843 0.01882 0.01946 + Eigenvalues --- 0.02041 0.02089 0.02104 0.02185 0.02266 + Eigenvalues --- 0.02282 0.02316 0.02367 0.02390 0.02438 + Eigenvalues --- 0.02502 0.02554 0.02580 0.02594 0.02631 + Eigenvalues --- 0.02662 0.02733 0.02754 0.02871 0.02885 + Eigenvalues --- 0.02929 0.02940 0.02955 0.03171 0.03355 + Eigenvalues --- 0.03549 0.03990 0.04831 0.05208 0.05607 + Eigenvalues --- 0.05651 0.05773 0.05784 0.06451 0.08402 + Eigenvalues --- 0.10205 0.10341 0.10748 0.11099 0.11223 + Eigenvalues --- 0.11340 0.11370 0.11383 0.11561 0.11783 + Eigenvalues --- 0.11815 0.11949 0.12071 0.12116 0.12169 + Eigenvalues --- 0.12209 0.12247 0.12438 0.12561 0.12600 + Eigenvalues --- 0.12691 0.13025 0.14095 0.14281 0.14418 + Eigenvalues --- 0.14513 0.14809 0.15018 0.16352 0.16998 + Eigenvalues --- 0.17206 0.17489 0.18091 0.18329 0.18880 + Eigenvalues --- 0.18971 0.19221 0.19344 0.19380 0.19426 + Eigenvalues --- 0.19523 0.19607 0.19839 0.20032 0.20468 + Eigenvalues --- 0.21476 0.22063 0.23355 0.23775 0.25052 + Eigenvalues --- 0.25743 0.26441 0.27305 0.28132 0.28851 + Eigenvalues --- 0.29449 0.31160 0.32278 0.32504 0.33325 + Eigenvalues --- 0.33488 0.33718 0.34174 0.34270 0.34606 + Eigenvalues --- 0.34683 0.34862 0.35558 0.35715 0.35761 + Eigenvalues --- 0.35839 0.35994 0.36019 0.36023 0.36088 + Eigenvalues --- 0.36105 0.36161 0.36217 0.36259 0.36315 + Eigenvalues --- 0.36326 0.36481 0.36688 0.37286 0.37501 + Eigenvalues --- 0.38731 0.40222 0.41273 0.41747 0.42001 + Eigenvalues --- 0.42382 0.42417 0.42872 0.44012 0.45042 + Eigenvalues --- 0.46795 0.47078 0.47412 0.47825 0.47914 + Eigenvalues --- 0.48002 0.48076 0.48809 0.50766 0.51551 + Eigenvalues --- 0.51715 0.52011 0.57747 0.62209 0.67454 + Eigenvalues --- 0.78266 0.89672 1.28200 + Eigenvalue 1 is 2.29D-05 Eigenvector: + D102 D99 D104 D101 D103 + 1 0.41340 0.41252 0.40471 0.40383 0.40371 + D100 R14 D131 D133 D134 + 1 0.40282 -0.04091 0.02165 0.02040 0.02034 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 + RFO step: Lambda=-1.37130496D-05. + DidBck=T Rises=F RFO-DIIS coefs: -2.00000 0.55941 0.84135 1.19394 -0.07919 + RFO-DIIS coefs: 0.52109 -0.01102 -0.04679 0.06727 -0.04606 + Iteration 1 RMS(Cart)= 0.01354522 RMS(Int)= 0.00026700 + Iteration 2 RMS(Cart)= 0.00027842 RMS(Int)= 0.00000208 + Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000208 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62666 0.00000 -0.00016 0.00003 -0.00013 2.62653 + R2 2.62706 0.00001 0.00015 -0.00012 0.00004 2.62710 + R3 2.04879 -0.00000 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D58 3.13121 0.00000 0.00016 -0.00003 0.00013 3.13134 + D59 3.13822 -0.00000 0.00032 -0.00012 0.00020 3.13842 + D60 -0.00215 -0.00000 0.00036 -0.00017 0.00019 -0.00197 + D61 0.00228 0.00000 0.00017 -0.00003 0.00014 0.00243 + D62 3.13744 0.00001 0.00022 0.00004 0.00026 3.13771 + D63 -3.12649 -0.00001 -0.00040 0.00008 -0.00032 -3.12681 + D64 0.00867 -0.00001 -0.00035 0.00014 -0.00020 0.00847 + D65 0.00387 0.00000 0.00005 0.00001 0.00006 0.00393 + D66 -3.13402 -0.00000 -0.00013 0.00004 -0.00010 -3.13411 + D67 -3.13894 0.00000 0.00001 0.00006 0.00007 -3.13887 + D68 0.00635 -0.00000 -0.00017 0.00009 -0.00009 0.00627 + D69 0.00080 -0.00000 -0.00019 -0.00001 -0.00020 0.00059 + D70 3.13868 -0.00000 -0.00001 -0.00003 -0.00005 3.13864 + D71 -3.13432 -0.00001 -0.00025 -0.00008 -0.00033 -3.13465 + D72 0.00356 -0.00000 -0.00007 -0.00010 -0.00017 0.00339 + D73 0.00277 0.00001 0.00007 0.00014 0.00022 0.00299 + D74 3.11538 0.00000 -0.00138 0.00154 0.00016 3.11554 + D75 3.13502 0.00001 0.00006 -0.00021 -0.00015 3.13486 + D76 -0.03556 -0.00000 -0.00139 0.00119 -0.00021 -0.03577 + D77 0.01717 -0.00001 -0.00075 0.00049 -0.00026 0.01691 + D78 -3.13800 -0.00000 -0.00055 -0.00012 -0.00067 -3.13867 + D79 -3.11510 -0.00000 -0.00073 0.00084 0.00011 -3.11499 + D80 0.01291 0.00000 -0.00054 0.00023 -0.00031 0.01261 + D81 -0.02162 -0.00001 0.00044 -0.00069 -0.00024 -0.02186 + D82 3.12691 -0.00001 0.00066 -0.00041 0.00025 3.12716 + D83 -3.13378 -0.00000 0.00195 -0.00212 -0.00017 -3.13395 + D84 0.01474 -0.00000 0.00216 -0.00184 0.00032 0.01507 + D85 2.14246 -0.00002 -0.00228 -0.00118 -0.00346 2.13899 + D86 -1.02840 -0.00003 -0.00376 0.00023 -0.00353 -1.03193 + D87 0.02110 0.00001 -0.00030 0.00061 0.00031 0.02141 + D88 -3.13109 0.00000 0.00019 0.00052 0.00071 -3.13038 + D89 -3.12741 0.00001 -0.00051 0.00034 -0.00018 -3.12759 + D90 0.00359 0.00000 -0.00002 0.00024 0.00022 0.00381 + D91 -0.00153 -0.00000 -0.00035 0.00001 -0.00035 -0.00188 + D92 -3.12692 -0.00000 -0.00132 -0.00193 -0.00325 -3.13018 + D93 -3.13251 0.00000 -0.00085 0.00011 -0.00075 -3.13325 + D94 0.02529 -0.00000 -0.00182 -0.00183 -0.00365 0.02164 + D95 -0.01770 0.00000 0.00088 -0.00056 0.00032 -0.01737 + D96 3.13753 -0.00000 0.00068 0.00005 0.00074 3.13826 + D97 3.10758 0.00000 0.00185 0.00139 0.00324 3.11081 + D98 -0.02039 0.00000 0.00165 0.00200 0.00365 -0.01673 + D99 1.32684 -0.00001 -0.05235 -0.00097 -0.05331 1.27352 + D100 -2.86516 -0.00001 -0.05087 -0.00017 -0.05105 -2.91620 + D101 -0.75133 -0.00002 -0.05143 -0.00140 -0.05283 -0.80416 + D102 -1.79806 -0.00001 -0.05334 -0.00296 -0.05630 -1.85436 + D103 0.29313 -0.00001 -0.05187 -0.00217 -0.05404 0.23910 + D104 2.40696 -0.00002 -0.05242 -0.00340 -0.05582 2.35114 + D105 1.11034 0.00003 -0.00504 0.00262 -0.00243 1.10791 + D106 -2.04065 0.00016 -0.00445 0.00182 -0.00262 -2.04328 + D107 3.10348 0.00016 0.00007 -0.00022 -0.00016 3.10332 + D108 -0.02928 0.00010 -0.00060 0.00006 -0.00054 -0.02982 + D109 -0.02923 0.00004 -0.00050 0.00052 0.00003 -0.02920 + D110 3.12119 -0.00002 -0.00117 0.00081 -0.00035 3.12084 + D111 -3.10214 -0.00017 -0.00030 0.00023 -0.00007 -3.10221 + D112 0.02548 -0.00010 -0.00072 0.00038 -0.00034 0.02514 + D113 0.03059 -0.00005 0.00026 -0.00052 -0.00026 0.03033 + D114 -3.12498 0.00002 -0.00016 -0.00037 -0.00053 -3.12550 + D115 0.00373 0.00002 0.00073 -0.00061 0.00012 0.00386 + D116 -3.14017 -0.00005 0.00022 -0.00028 -0.00006 -3.14023 + D117 3.13649 0.00008 0.00140 -0.00090 0.00051 3.13699 + D118 -0.00742 0.00001 0.00089 -0.00057 0.00032 -0.00710 + D119 -0.00651 0.00000 -0.00026 0.00061 0.00035 -0.00616 + D120 3.13646 0.00005 0.00003 -0.00002 0.00001 3.13647 + D121 -3.13410 -0.00007 0.00016 0.00046 0.00062 -3.13348 + D122 0.00888 -0.00002 0.00045 -0.00018 0.00028 0.00916 + D123 0.02121 -0.00006 -0.00069 0.00064 -0.00005 0.02116 + D124 -3.10874 -0.00010 -0.00322 0.00131 -0.00191 -3.11065 + D125 -3.11807 0.00000 -0.00017 0.00031 0.00014 -3.11793 + D126 0.03517 -0.00003 -0.00270 0.00098 -0.00172 0.03345 + D127 -0.01985 0.00005 0.00046 -0.00064 -0.00018 -0.02003 + D128 3.11012 0.00009 0.00298 -0.00131 0.00167 3.11180 + D129 3.12036 0.00001 0.00017 -0.00001 0.00016 3.12052 + D130 -0.03286 0.00004 0.00269 -0.00067 0.00202 -0.03084 + D131 1.64774 0.00003 0.01388 -0.00021 0.01367 1.66141 + D132 -2.54828 0.00003 0.01388 0.00053 0.01441 -2.53387 + D133 -0.44151 0.00002 0.01296 -0.00005 0.01292 -0.42859 + D134 -1.48170 -0.00000 0.01124 0.00049 0.01173 -1.46997 + D135 0.60546 -0.00001 0.01124 0.00123 0.01247 0.61793 + D136 2.71223 -0.00001 0.01033 0.00065 0.01097 2.72320 + Item Value Threshold Converged? + Maximum Force 0.000994 0.000450 NO + RMS Force 0.000076 0.000300 YES + Maximum Displacement 0.093604 0.001800 NO + RMS Displacement 0.013549 0.001200 NO + Predicted change in Energy=-5.287158D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.097482 -1.206711 2.474286 + 2 6 0 2.127676 -2.090196 2.774252 + 3 6 0 2.961883 -2.550533 1.765051 + 4 6 0 2.777384 -2.149134 0.442411 + 5 6 0 1.737270 -1.267891 0.180368 + 6 6 0 0.895672 -0.782558 1.165841 + 7 1 0 0.448724 -0.831298 3.257619 + 8 1 0 2.285358 -2.413397 3.796957 + 9 1 0 3.774012 -3.234962 1.980523 + 10 1 0 0.105719 -0.078421 0.940471 + 11 53 0 1.468271 -0.675561 -1.855196 + 12 6 0 3.687318 -2.667274 -0.662865 + 13 8 0 3.387867 -2.250107 -1.824980 + 14 8 0 4.610903 -3.426138 -0.364946 + 15 6 0 -0.112133 0.655262 -1.417231 + 16 6 0 -1.395346 0.315008 -1.252661 + 17 6 0 -2.375188 1.361148 -0.862228 + 18 6 0 -3.591703 1.508017 -1.532559 + 19 6 0 -2.070561 2.210811 0.202311 + 20 6 0 -4.480932 2.503479 -1.151323 + 21 1 0 -3.838236 0.848075 -2.357085 + 22 6 0 -2.965524 3.203179 0.585061 + 23 1 0 -1.134915 2.083869 0.736616 + 24 6 0 -4.171522 3.351634 -0.090748 + 25 1 0 -5.419310 2.617355 -1.682813 + 26 1 0 -2.720712 3.855771 1.415921 + 27 1 0 -4.871616 4.123825 0.208916 + 28 6 0 -4.572981 -1.791922 -0.727115 + 29 6 0 -3.290029 -1.468241 -0.300363 + 30 6 0 -3.038123 -1.274436 1.057632 + 31 6 0 -4.075146 -1.380275 1.972027 + 32 6 0 -5.372322 -1.704222 1.561822 + 33 6 0 -5.600151 -1.917331 0.203240 + 34 1 0 -4.777348 -1.937888 -1.782053 + 35 1 0 -2.037079 -1.034953 1.398788 + 36 1 0 -3.872430 -1.217549 3.026177 + 37 1 0 -6.597734 -2.173023 -0.139648 + 38 16 0 -1.973620 -1.350221 -1.501788 + 39 1 0 0.222247 1.690625 -1.368838 + 40 6 0 -6.488306 -1.800483 2.565368 + 41 1 0 -6.778454 -0.803963 2.913861 + 42 1 0 -7.371320 -2.275690 2.133255 + 43 1 0 -6.179808 -2.375374 3.442590 + 44 16 0 1.712180 3.806401 -1.290056 + 45 6 0 2.244116 2.942838 0.158651 + 46 6 0 3.374774 2.106246 0.156131 + 47 6 0 1.565968 3.061981 1.386066 + 48 6 0 3.815356 1.464324 1.309218 + 49 1 0 3.922812 1.964235 -0.770284 + 50 6 0 2.011839 2.418917 2.535677 + 51 1 0 0.677617 3.684223 1.437561 + 52 6 0 3.153343 1.615080 2.527998 + 53 1 0 4.695817 0.828593 1.255793 + 54 1 0 1.455560 2.546164 3.461392 + 55 6 0 3.653726 0.951338 3.783851 + 56 1 0 4.282264 1.633670 4.367646 + 57 1 0 2.826039 0.639834 4.427038 + 58 1 0 4.254236 0.067788 3.552893 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1267076 0.0719255 0.0651698 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5056.7272702296 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5056.6707478191 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5056.6616526911 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.96D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999996 -0.002665 0.000174 -0.000419 Ang= -0.31 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72471675. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 202. + Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 4915 3813. + Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 202. + Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3361 3072. + Error on total polarization charges = 0.06418 + SCF Done: E(RwB97XD) = -8986.06387469 A.U. after 14 cycles + NFock= 14 Conv=0.59D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000019852 0.000017120 -0.000013238 + 2 6 0.000007844 -0.000046633 -0.000023905 + 3 6 0.000027361 0.000014158 0.000000808 + 4 6 -0.000000519 -0.000003878 -0.000029801 + 5 6 -0.000033496 -0.000043159 -0.000046065 + 6 6 -0.000034775 0.000004252 0.000035094 + 7 1 0.000004572 0.000008998 -0.000005073 + 8 1 0.000004690 0.000006207 -0.000005616 + 9 1 -0.000002603 -0.000000846 0.000014506 + 10 1 0.000028754 0.000016920 0.000013867 + 11 53 0.000009903 -0.000027200 0.000058405 + 12 6 -0.000060143 -0.000022367 -0.000028238 + 13 8 0.000010500 0.000028740 0.000010440 + 14 8 0.000012532 -0.000001095 0.000042765 + 15 6 -0.000067977 -0.000053749 -0.000075468 + 16 6 -0.000048563 0.000038876 -0.000011389 + 17 6 0.000007767 -0.000013319 0.000020904 + 18 6 -0.000021486 0.000006675 -0.000003761 + 19 6 0.000030928 -0.000012758 -0.000032285 + 20 6 -0.000005224 -0.000020994 0.000000233 + 21 1 0.000004438 -0.000010122 -0.000005326 + 22 6 -0.000016911 -0.000001105 0.000016671 + 23 1 -0.000012751 0.000005312 0.000007330 + 24 6 0.000018411 0.000000750 -0.000007947 + 25 1 0.000002230 -0.000001705 -0.000002131 + 26 1 0.000002162 -0.000000607 0.000000186 + 27 1 0.000000420 -0.000000764 0.000001189 + 28 6 0.000046226 0.000001721 -0.000015567 + 29 6 -0.000017976 -0.000037623 0.000039453 + 30 6 0.000010663 0.000068374 0.000026745 + 31 6 0.000033622 0.000000092 -0.000022576 + 32 6 -0.000039533 -0.000008343 -0.000024903 + 33 6 0.000009816 -0.000016697 0.000017645 + 34 1 0.000004907 -0.000001439 -0.000007678 + 35 1 -0.000040728 -0.000016072 -0.000041477 + 36 1 0.000006099 -0.000005134 0.000003440 + 37 1 -0.000001991 -0.000007648 0.000003197 + 38 16 -0.000028997 0.000009369 0.000031657 + 39 1 0.000009221 0.000004283 0.000015560 + 40 6 0.000003931 -0.000017656 0.000020940 + 41 1 -0.000005972 0.000017934 0.000001620 + 42 1 0.000012926 0.000016120 0.000002264 + 43 1 -0.000000880 0.000009242 0.000000345 + 44 16 0.000050204 0.000014129 0.000016244 + 45 6 -0.000009849 -0.000007779 -0.000082372 + 46 6 0.000043956 0.000037849 0.000017984 + 47 6 0.000023419 0.000039389 0.000033332 + 48 6 0.000023699 0.000015357 0.000028081 + 49 1 0.000011667 -0.000001245 0.000000862 + 50 6 0.000012227 0.000062461 0.000013242 + 51 1 -0.000009592 -0.000001680 0.000013425 + 52 6 -0.000021259 -0.000072284 -0.000056339 + 53 1 0.000000767 -0.000009057 -0.000002136 + 54 1 -0.000004654 -0.000007549 -0.000004562 + 55 6 -0.000077370 -0.000084915 -0.000007986 + 56 1 -0.000003571 0.000012679 0.000044465 + 57 1 0.000052494 0.000035653 0.000004604 + 58 1 0.000058321 0.000062765 -0.000001662 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000084915 RMS 0.000027531 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000763207 RMS 0.000054256 + Search for a local minimum. + Step number 75 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 75 + DE= 6.01D-05 DEPred=-5.29D-06 R=-1.14D+01 + Trust test=-1.14D+01 RLast= 1.38D-01 DXMaxT set to 5.33D-02 + ITU= -1 1 -1 -1 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 + ITU= 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 + ITU= 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00005 0.00038 0.00343 0.00534 0.00740 + Eigenvalues --- 0.00863 0.01101 0.01260 0.01439 0.01573 + Eigenvalues --- 0.01638 0.01732 0.01757 0.01768 0.01789 + Eigenvalues --- 0.01799 0.01818 0.01844 0.01878 0.01939 + Eigenvalues --- 0.02037 0.02090 0.02108 0.02187 0.02264 + Eigenvalues --- 0.02280 0.02291 0.02368 0.02393 0.02443 + Eigenvalues --- 0.02501 0.02543 0.02577 0.02599 0.02602 + Eigenvalues --- 0.02662 0.02729 0.02755 0.02868 0.02874 + Eigenvalues --- 0.02930 0.02938 0.02946 0.03166 0.03334 + Eigenvalues --- 0.03382 0.03846 0.04732 0.05236 0.05606 + Eigenvalues --- 0.05657 0.05768 0.05859 0.06558 0.08536 + Eigenvalues --- 0.10188 0.10340 0.10747 0.11101 0.11225 + Eigenvalues --- 0.11336 0.11376 0.11391 0.11570 0.11783 + Eigenvalues --- 0.11810 0.11956 0.12072 0.12135 0.12172 + Eigenvalues --- 0.12207 0.12274 0.12439 0.12560 0.12601 + Eigenvalues --- 0.12690 0.12941 0.14080 0.14282 0.14416 + Eigenvalues --- 0.14508 0.14819 0.15010 0.16266 0.16995 + Eigenvalues --- 0.17202 0.17472 0.18067 0.18332 0.18858 + Eigenvalues --- 0.19009 0.19225 0.19343 0.19379 0.19445 + Eigenvalues --- 0.19523 0.19617 0.19810 0.20023 0.20543 + Eigenvalues --- 0.21499 0.22067 0.23447 0.23875 0.24874 + Eigenvalues --- 0.25758 0.26498 0.27352 0.28119 0.28946 + Eigenvalues --- 0.29478 0.31138 0.32285 0.32516 0.33333 + Eigenvalues --- 0.33504 0.33670 0.34175 0.34299 0.34609 + Eigenvalues --- 0.34700 0.34866 0.35548 0.35715 0.35759 + Eigenvalues --- 0.35839 0.35993 0.36015 0.36023 0.36089 + Eigenvalues --- 0.36107 0.36159 0.36223 0.36257 0.36313 + Eigenvalues --- 0.36334 0.36494 0.36681 0.37282 0.37505 + Eigenvalues --- 0.38713 0.40208 0.41318 0.41624 0.41920 + Eigenvalues --- 0.42368 0.42474 0.42873 0.43656 0.45143 + Eigenvalues --- 0.46804 0.47091 0.47465 0.47812 0.47873 + Eigenvalues --- 0.47989 0.48066 0.48902 0.50805 0.51538 + Eigenvalues --- 0.51713 0.52132 0.57863 0.62322 0.67664 + Eigenvalues --- 0.78356 0.90622 1.32717 + Eigenvalue 1 is 4.66D-05 Eigenvector: + D99 D100 D102 D101 D103 + 1 -0.41681 -0.41032 -0.40872 -0.40590 -0.40223 + D104 D22 D21 D85 D24 + 1 -0.39781 0.02749 0.02707 0.02313 0.02107 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 + RFO step: Lambda=-6.63071112D-06. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.01318240 RMS(Int)= 0.00021633 + Iteration 2 RMS(Cart)= 0.00022763 RMS(Int)= 0.00000033 + Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000032 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62653 0.00003 0.00000 0.00016 0.00016 2.62669 + R2 2.62710 -0.00002 0.00000 0.00003 0.00003 2.62713 + R3 2.04879 -0.00000 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3.13817 + D60 -0.00197 -0.00000 0.00000 -0.00017 -0.00017 -0.00213 + D61 0.00243 -0.00001 0.00000 -0.00023 -0.00023 0.00219 + D62 3.13771 -0.00001 0.00000 -0.00027 -0.00027 3.13744 + D63 -3.12681 0.00000 0.00000 0.00025 0.00025 -3.12656 + D64 0.00847 0.00001 0.00000 0.00021 0.00021 0.00868 + D65 0.00393 -0.00000 0.00000 0.00005 0.00005 0.00398 + D66 -3.13411 0.00000 0.00000 0.00022 0.00022 -3.13390 + D67 -3.13887 -0.00000 0.00000 -0.00004 -0.00004 -3.13891 + D68 0.00627 0.00000 0.00000 0.00013 0.00013 0.00640 + D69 0.00059 0.00001 0.00000 0.00009 0.00009 0.00068 + D70 3.13864 0.00000 0.00000 -0.00008 -0.00008 3.13855 + D71 -3.13465 0.00000 0.00000 0.00012 0.00012 -3.13453 + D72 0.00339 -0.00000 0.00000 -0.00005 -0.00005 0.00334 + D73 0.00299 -0.00001 0.00000 -0.00025 -0.00025 0.00274 + D74 3.11554 0.00000 0.00000 -0.00134 -0.00134 3.11420 + D75 3.13486 -0.00001 0.00000 0.00038 0.00038 3.13525 + D76 -0.03577 0.00001 0.00000 -0.00071 -0.00071 -0.03647 + D77 0.01691 0.00001 0.00000 0.00047 0.00047 0.01738 + D78 -3.13867 0.00001 0.00000 0.00096 0.00096 -3.13772 + D79 -3.11499 0.00001 0.00000 -0.00017 -0.00017 -3.11516 + D80 0.01261 0.00000 0.00000 0.00032 0.00032 0.01293 + D81 -0.02186 0.00001 0.00000 0.00011 0.00011 -0.02175 + D82 3.12716 0.00000 0.00000 -0.00084 -0.00084 3.12632 + D83 -3.13395 -0.00001 0.00000 0.00120 0.00120 -3.13275 + D84 0.01507 -0.00001 0.00000 0.00026 0.00026 0.01532 + D85 2.13899 0.00005 0.00000 0.00426 0.00426 2.14326 + D86 -1.03193 0.00006 0.00000 0.00317 0.00317 -1.02876 + D87 0.02141 -0.00000 0.00000 -0.00018 -0.00018 0.02123 + D88 -3.13038 -0.00000 0.00000 -0.00085 -0.00085 -3.13123 + D89 -3.12759 0.00000 0.00000 0.00076 0.00076 -3.12683 + D90 0.00381 0.00000 0.00000 0.00009 0.00009 0.00390 + D91 -0.00188 0.00000 0.00000 0.00039 0.00039 -0.00149 + D92 -3.13018 0.00000 0.00000 0.00292 0.00292 -3.12726 + D93 -3.13325 0.00000 0.00000 0.00106 0.00106 -3.13219 + D94 0.02164 0.00001 0.00000 0.00359 0.00359 0.02523 + D95 -0.01737 -0.00001 0.00000 -0.00053 -0.00053 -0.01791 + D96 3.13826 -0.00000 0.00000 -0.00102 -0.00102 3.13724 + D97 3.11081 -0.00001 0.00000 -0.00311 -0.00311 3.10770 + D98 -0.01673 -0.00001 0.00000 -0.00360 -0.00360 -0.02033 + D99 1.27352 0.00000 0.00000 -0.04902 -0.04902 1.22450 + D100 -2.91620 -0.00001 0.00000 -0.04901 -0.04901 -2.96521 + D101 -0.80416 -0.00000 0.00000 -0.04746 -0.04746 -0.85162 + D102 -1.85436 0.00001 0.00000 -0.04640 -0.04640 -1.90076 + D103 0.23910 -0.00000 0.00000 -0.04638 -0.04638 0.19271 + D104 2.35114 0.00000 0.00000 -0.04484 -0.04484 2.30630 + D105 1.10791 0.00014 0.00000 0.00604 0.00604 1.11395 + D106 -2.04328 0.00005 0.00000 0.00501 0.00501 -2.03826 + D107 3.10332 -0.00008 0.00000 -0.00111 -0.00111 3.10221 + D108 -0.02982 -0.00005 0.00000 -0.00059 -0.00059 -0.03041 + D109 -0.02920 0.00001 0.00000 -0.00015 -0.00015 -0.02935 + D110 3.12084 0.00003 0.00000 0.00038 0.00037 3.12121 + D111 -3.10221 0.00007 0.00000 0.00163 0.00163 -3.10058 + D112 0.02514 0.00006 0.00000 0.00182 0.00182 0.02696 + D113 0.03033 -0.00002 0.00000 0.00066 0.00066 0.03099 + D114 -3.12550 -0.00002 0.00000 0.00085 0.00085 -3.12466 + D115 0.00386 0.00000 0.00000 -0.00035 -0.00035 0.00351 + D116 -3.14023 0.00001 0.00000 -0.00008 -0.00008 -3.14031 + D117 3.13699 -0.00002 0.00000 -0.00087 -0.00087 3.13612 + D118 -0.00710 -0.00002 0.00000 -0.00060 -0.00060 -0.00770 + D119 -0.00616 0.00002 0.00000 -0.00071 -0.00071 -0.00687 + D120 3.13647 0.00000 0.00000 -0.00009 -0.00009 3.13638 + D121 -3.13348 0.00002 0.00000 -0.00090 -0.00090 -3.13437 + D122 0.00916 0.00001 0.00000 -0.00028 -0.00028 0.00888 + D123 0.02116 -0.00000 0.00000 0.00033 0.00033 0.02149 + D124 -3.11065 0.00002 0.00000 0.00009 0.00009 -3.11056 + D125 -3.11793 -0.00001 0.00000 0.00005 0.00005 -3.11787 + D126 0.03345 0.00001 0.00000 -0.00018 -0.00018 0.03326 + D127 -0.02003 -0.00001 0.00000 0.00018 0.00018 -0.01985 + D128 3.11180 -0.00003 0.00000 0.00044 0.00044 3.11223 + D129 3.12052 0.00001 0.00000 -0.00044 -0.00044 3.12008 + D130 -0.03084 -0.00002 0.00000 -0.00019 -0.00019 -0.03103 + D131 1.66141 0.00001 0.00000 0.02456 0.02456 1.68597 + D132 -2.53387 -0.00003 0.00000 0.02405 0.02405 -2.50981 + D133 -0.42859 0.00003 0.00000 0.02478 0.02478 -0.40382 + D134 -1.46997 0.00003 0.00000 0.02430 0.02430 -1.44567 + D135 0.61793 -0.00001 0.00000 0.02380 0.02380 0.64173 + D136 2.72320 0.00005 0.00000 0.02452 0.02452 2.74772 + Item Value Threshold Converged? + Maximum Force 0.000763 0.000450 NO + RMS Force 0.000054 0.000300 YES + Maximum Displacement 0.077485 0.001800 NO + RMS Displacement 0.013184 0.001200 NO + Predicted change in Energy=-3.738394D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.098825 -1.198345 2.476913 + 2 6 0 2.126718 -2.084640 2.776878 + 3 6 0 2.956357 -2.551377 1.767005 + 4 6 0 2.769616 -2.153716 0.443523 + 5 6 0 1.732553 -1.268867 0.181582 + 6 6 0 0.895242 -0.777281 1.167729 + 7 1 0 0.453708 -0.817913 3.260829 + 8 1 0 2.286091 -2.404935 3.800221 + 9 1 0 3.766286 -3.238354 1.982638 + 10 1 0 0.107786 -0.070418 0.942327 + 11 53 0 1.462892 -0.679948 -1.854694 + 12 6 0 3.674823 -2.678821 -0.662249 + 13 8 0 3.378107 -2.259155 -1.824197 + 14 8 0 4.592542 -3.444776 -0.364607 + 15 6 0 -0.114578 0.654046 -1.418791 + 16 6 0 -1.398758 0.316951 -1.255168 + 17 6 0 -2.376270 1.365082 -0.864637 + 18 6 0 -3.592518 1.513971 -1.534995 + 19 6 0 -2.070165 2.213875 0.200137 + 20 6 0 -4.480239 2.510594 -1.153447 + 21 1 0 -3.839873 0.854436 -2.359612 + 22 6 0 -2.963758 3.207357 0.583297 + 23 1 0 -1.134829 2.085186 0.734553 + 24 6 0 -4.169511 3.357837 -0.092504 + 25 1 0 -5.418457 2.626086 -1.684859 + 26 1 0 -2.718111 3.859214 1.414478 + 27 1 0 -4.868502 4.130860 0.207590 + 28 6 0 -4.578511 -1.787696 -0.722346 + 29 6 0 -3.294632 -1.462917 -0.300228 + 30 6 0 -3.038326 -1.267646 1.056962 + 31 6 0 -4.071815 -1.373289 1.974817 + 32 6 0 -5.370460 -1.698378 1.569203 + 33 6 0 -5.602635 -1.913132 0.211884 + 34 1 0 -4.786389 -1.935169 -1.776375 + 35 1 0 -2.036060 -1.028055 1.394052 + 36 1 0 -3.865443 -1.210207 3.028227 + 37 1 0 -6.600965 -2.170613 -0.127370 + 38 16 0 -1.981455 -1.346735 -1.505365 + 39 1 0 0.222794 1.688381 -1.369960 + 40 6 0 -6.482260 -1.790272 2.577761 + 41 1 0 -6.736060 -0.796086 2.960107 + 42 1 0 -7.383572 -2.221512 2.137873 + 43 1 0 -6.187015 -2.402034 3.434413 + 44 16 0 1.738347 3.794072 -1.304203 + 45 6 0 2.260794 2.936147 0.151221 + 46 6 0 3.390403 2.098102 0.157932 + 47 6 0 1.577257 3.061869 1.375206 + 48 6 0 3.825406 1.460976 1.316085 + 49 1 0 3.942557 1.951404 -0.765339 + 50 6 0 2.017761 2.424259 2.529745 + 51 1 0 0.688977 3.684798 1.419664 + 52 6 0 3.158436 1.618857 2.531005 + 53 1 0 4.705270 0.823870 1.269487 + 54 1 0 1.457601 2.556501 3.452455 + 55 6 0 3.651263 0.961320 3.793140 + 56 1 0 4.257495 1.653807 4.388522 + 57 1 0 2.819815 0.632872 4.422903 + 58 1 0 4.272077 0.090011 3.569526 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1265684 0.0718904 0.0651725 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.7213550206 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.6649033160 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.6557990040 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.94D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999999 0.000909 -0.000257 0.001013 Ang= 0.16 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72412707. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 409. + Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 4912 3812. + Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 819. + Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3633 1433. + Error on total polarization charges = 0.06421 + SCF Done: E(RwB97XD) = -8986.06387413 A.U. after 14 cycles + NFock= 14 Conv=0.33D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000003438 -0.000013665 -0.000060366 + 2 6 -0.000038204 0.000045380 0.000010609 + 3 6 -0.000027351 -0.000033819 -0.000009697 + 4 6 0.000051186 0.000053694 0.000024768 + 5 6 0.000015388 -0.000048815 -0.000030149 + 6 6 0.000031070 -0.000051696 0.000047102 + 7 1 -0.000000778 0.000001873 -0.000004778 + 8 1 0.000004545 0.000002466 0.000003768 + 9 1 0.000001013 -0.000006841 -0.000008241 + 10 1 -0.000027650 0.000050059 -0.000017228 + 11 53 0.000064693 -0.000209236 -0.000083128 + 12 6 -0.000076821 0.000049702 -0.000034601 + 13 8 0.000005020 -0.000020953 0.000039886 + 14 8 0.000068191 -0.000068636 0.000006112 + 15 6 -0.000060019 0.000097771 0.000002012 + 16 6 0.000015761 -0.000018003 0.000022612 + 17 6 -0.000026068 -0.000033277 -0.000021764 + 18 6 -0.000015966 0.000004050 0.000017216 + 19 6 0.000008510 0.000044406 -0.000012400 + 20 6 0.000001302 0.000003788 0.000004611 + 21 1 -0.000006355 0.000009284 -0.000003385 + 22 6 -0.000002497 -0.000007951 -0.000005241 + 23 1 0.000006041 0.000001696 -0.000001737 + 24 6 0.000006139 0.000006838 -0.000002362 + 25 1 -0.000000217 0.000002414 -0.000002008 + 26 1 0.000003707 0.000001168 0.000002076 + 27 1 0.000000179 0.000000975 -0.000003261 + 28 6 -0.000096154 -0.000072818 0.000074230 + 29 6 0.000057779 -0.000051799 0.000094856 + 30 6 0.000011885 -0.000114531 -0.000059389 + 31 6 -0.000075036 -0.000070853 0.000006789 + 32 6 0.000164573 0.000296123 0.000012410 + 33 6 0.000016609 -0.000095228 -0.000030680 + 34 1 -0.000000403 0.000017901 -0.000017822 + 35 1 0.000038129 0.000020290 0.000006107 + 36 1 0.000002996 0.000081822 -0.000020818 + 37 1 -0.000004787 0.000081500 -0.000026747 + 38 16 0.000023672 0.000083333 0.000011103 + 39 1 -0.000037013 0.000038444 0.000020127 + 40 6 0.000072873 0.000237500 -0.000052060 + 41 1 -0.000032005 -0.000132855 -0.000011893 + 42 1 -0.000094693 -0.000121025 0.000045586 + 43 1 -0.000037575 -0.000114175 0.000016246 + 44 16 -0.000085177 0.000040682 0.000092455 + 45 6 0.000125565 -0.000158996 -0.000038600 + 46 6 0.000034379 -0.000002649 0.000042843 + 47 6 -0.000008261 0.000041737 -0.000066550 + 48 6 -0.000034966 0.000079629 -0.000091625 + 49 1 0.000003515 -0.000007856 0.000014495 + 50 6 -0.000044756 0.000015492 0.000004612 + 51 1 0.000020568 0.000003471 0.000015842 + 52 6 -0.000098163 0.000061177 0.000098457 + 53 1 -0.000003717 0.000005370 -0.000004423 + 54 1 0.000014864 -0.000005325 -0.000014225 + 55 6 -0.000007702 -0.000129821 -0.000050187 + 56 1 -0.000014994 0.000004086 0.000004043 + 57 1 0.000106674 0.000085458 0.000026467 + 58 1 -0.000016061 0.000021244 0.000017923 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000296123 RMS 0.000059492 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000602268 RMS 0.000061192 + Search for a local minimum. + Step number 76 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 64 65 66 67 68 + 69 70 71 72 73 + 74 75 76 + DE= 5.53D-07 DEPred=-3.74D-06 R=-1.48D-01 + Trust test=-1.48D-01 RLast= 1.33D-01 DXMaxT set to 5.00D-02 + ITU= -1 -1 1 -1 -1 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 + ITU= 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 + ITU= 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00006 0.00081 0.00342 0.00541 0.00750 + Eigenvalues --- 0.00859 0.01156 0.01277 0.01537 0.01564 + Eigenvalues --- 0.01622 0.01652 0.01746 0.01767 0.01783 + Eigenvalues --- 0.01795 0.01827 0.01842 0.01861 0.01962 + Eigenvalues --- 0.02047 0.02084 0.02099 0.02160 0.02236 + Eigenvalues --- 0.02274 0.02306 0.02370 0.02389 0.02438 + Eigenvalues --- 0.02482 0.02529 0.02566 0.02589 0.02603 + Eigenvalues --- 0.02677 0.02732 0.02761 0.02865 0.02898 + Eigenvalues --- 0.02925 0.02940 0.02983 0.03153 0.03328 + Eigenvalues --- 0.03531 0.03848 0.04804 0.05266 0.05636 + Eigenvalues --- 0.05690 0.05807 0.06057 0.06641 0.08250 + Eigenvalues --- 0.10163 0.10334 0.10746 0.11105 0.11231 + Eigenvalues --- 0.11345 0.11372 0.11380 0.11573 0.11776 + Eigenvalues --- 0.11815 0.11946 0.12071 0.12139 0.12178 + Eigenvalues --- 0.12215 0.12292 0.12424 0.12563 0.12601 + Eigenvalues --- 0.12684 0.13046 0.14025 0.14322 0.14383 + Eigenvalues --- 0.14515 0.14770 0.14960 0.16212 0.16972 + Eigenvalues --- 0.17152 0.17450 0.18066 0.18261 0.18909 + Eigenvalues --- 0.19033 0.19230 0.19340 0.19363 0.19391 + Eigenvalues --- 0.19523 0.19576 0.19839 0.20067 0.20602 + Eigenvalues --- 0.21328 0.21742 0.23438 0.23959 0.25202 + Eigenvalues --- 0.25792 0.26015 0.27254 0.28088 0.28962 + Eigenvalues --- 0.29566 0.31236 0.32397 0.32496 0.33277 + Eigenvalues --- 0.33477 0.33898 0.34025 0.34187 0.34613 + Eigenvalues --- 0.34700 0.34903 0.35560 0.35713 0.35757 + Eigenvalues --- 0.35842 0.35991 0.36017 0.36023 0.36078 + Eigenvalues --- 0.36103 0.36144 0.36202 0.36264 0.36307 + Eigenvalues --- 0.36337 0.36539 0.36620 0.37252 0.37634 + Eigenvalues --- 0.38780 0.40196 0.41191 0.41415 0.41869 + Eigenvalues --- 0.42357 0.42404 0.42915 0.43147 0.45133 + Eigenvalues --- 0.46791 0.47087 0.47524 0.47822 0.47913 + Eigenvalues --- 0.47935 0.48067 0.48964 0.50572 0.51506 + Eigenvalues --- 0.51723 0.52069 0.57390 0.61808 0.67471 + Eigenvalues --- 0.78395 0.91147 1.28140 + Eigenvalue 1 is 5.86D-05 Eigenvector: + D102 D104 D99 D103 D101 + 1 0.41466 0.40859 0.40376 0.40174 0.39768 + D100 R14 D131 D132 D133 + 1 0.39084 -0.05728 0.05594 0.05532 0.05388 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 + RFO step: Lambda=-1.21622592D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T RFO-DIIS coefs: 0.21414 0.74509 -0.64796 0.06797 0.13787 + RFO-DIIS coefs: 0.34340 0.07186 0.17083 0.00739 -0.11059 + Iteration 1 RMS(Cart)= 0.01110417 RMS(Int)= 0.00016547 + Iteration 2 RMS(Cart)= 0.00017338 RMS(Int)= 0.00000038 + Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000038 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62669 -0.00003 -0.00011 0.00003 -0.00009 2.62661 + R2 2.62713 -0.00007 -0.00003 -0.00007 -0.00010 2.62703 + R3 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 + R4 2.62256 0.00003 0.00011 0.00002 0.00013 2.62269 + R5 2.04861 0.00000 0.00001 -0.00000 0.00001 2.04862 + R6 2.63521 -0.00001 -0.00002 0.00001 -0.00001 2.63520 + R7 2.04791 0.00000 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0.00216 + D62 3.13744 0.00000 0.00021 -0.00019 0.00002 3.13746 + D63 -3.12656 -0.00001 -0.00005 0.00011 0.00005 -3.12651 + D64 0.00868 -0.00000 -0.00006 0.00017 0.00011 0.00879 + D65 0.00398 -0.00000 -0.00007 -0.00001 -0.00009 0.00389 + D66 -3.13390 -0.00000 -0.00018 0.00008 -0.00010 -3.13400 + D67 -3.13891 0.00000 -0.00000 0.00002 0.00001 -3.13889 + D68 0.00640 0.00000 -0.00010 0.00011 0.00000 0.00640 + D69 0.00068 0.00000 -0.00005 0.00016 0.00011 0.00079 + D70 3.13855 0.00000 0.00005 0.00007 0.00012 3.13867 + D71 -3.13453 -0.00000 -0.00004 0.00010 0.00006 -3.13447 + D72 0.00334 -0.00000 0.00006 0.00001 0.00007 0.00341 + D73 0.00274 0.00000 0.00010 -0.00012 -0.00002 0.00272 + D74 3.11420 0.00005 0.00116 0.00020 0.00136 3.11556 + D75 3.13525 -0.00003 -0.00042 -0.00017 -0.00059 3.13466 + D76 -0.03647 0.00002 0.00064 0.00016 0.00080 -0.03568 + D77 0.01738 -0.00001 -0.00021 0.00023 0.00002 0.01740 + D78 -3.13772 -0.00002 -0.00064 -0.00011 -0.00075 -3.13847 + D79 -3.11516 0.00002 0.00031 0.00027 0.00058 -3.11457 + D80 0.01293 0.00001 -0.00012 -0.00006 -0.00019 0.01274 + D81 -0.02175 -0.00001 -0.00011 -0.00001 -0.00012 -0.02187 + D82 3.12632 0.00003 0.00088 -0.00029 0.00059 3.12690 + D83 -3.13275 -0.00005 -0.00118 -0.00033 -0.00150 -3.13425 + D84 0.01532 -0.00001 -0.00019 -0.00061 -0.00079 0.01453 + D85 2.14326 0.00001 -0.00039 0.00072 0.00033 2.14359 + D86 -1.02876 0.00005 0.00067 0.00104 0.00171 -1.02705 + D87 0.02123 0.00001 0.00023 0.00005 0.00028 0.02151 + D88 -3.13123 0.00002 0.00072 0.00015 0.00087 -3.13036 + D89 -3.12683 -0.00002 -0.00075 0.00032 -0.00043 -3.12726 + D90 0.00390 -0.00001 -0.00026 0.00043 0.00017 0.00406 + D91 -0.00149 -0.00002 -0.00033 0.00005 -0.00028 -0.00177 + D92 -3.12726 -0.00010 -0.00219 -0.00066 -0.00285 -3.13011 + D93 -3.13219 -0.00003 -0.00082 -0.00005 -0.00087 -3.13306 + D94 0.02523 -0.00011 -0.00268 -0.00077 -0.00345 0.02178 + D95 -0.01791 0.00001 0.00032 -0.00019 0.00013 -0.01778 + D96 3.13724 0.00003 0.00076 0.00015 0.00090 3.13815 + D97 3.10770 0.00010 0.00221 0.00054 0.00275 3.11045 + D98 -0.02033 0.00011 0.00265 0.00087 0.00352 -0.01681 + D99 1.22450 0.00003 0.03723 0.00044 0.03768 1.26218 + D100 -2.96521 0.00013 0.03723 0.00066 0.03788 -2.92733 + D101 -0.85162 -0.00001 0.03606 0.00025 0.03630 -0.81532 + D102 -1.90076 -0.00005 0.03531 -0.00030 0.03501 -1.86574 + D103 0.19271 0.00004 0.03530 -0.00008 0.03522 0.22793 + D104 2.30630 -0.00009 0.03413 -0.00050 0.03364 2.33994 + D105 1.11395 -0.00008 -0.00523 0.00066 -0.00457 1.10938 + D106 -2.03826 -0.00013 -0.00427 0.00039 -0.00388 -2.04214 + D107 3.10221 -0.00004 0.00102 0.00018 0.00119 3.10340 + D108 -0.03041 -0.00004 0.00072 0.00007 0.00079 -0.02962 + D109 -0.02935 0.00001 0.00012 0.00042 0.00055 -0.02880 + D110 3.12121 0.00001 -0.00017 0.00032 0.00014 3.12135 + D111 -3.10058 0.00006 -0.00143 -0.00022 -0.00165 -3.10223 + D112 0.02696 0.00002 -0.00147 -0.00008 -0.00156 0.02540 + D113 0.03099 0.00001 -0.00053 -0.00047 -0.00100 0.02999 + D114 -3.12466 -0.00002 -0.00057 -0.00033 -0.00090 -3.12556 + D115 0.00351 -0.00003 0.00019 0.00008 0.00026 0.00377 + D116 -3.14031 0.00001 0.00004 0.00002 0.00006 -3.14025 + D117 3.13612 -0.00003 0.00048 0.00018 0.00067 3.13678 + D118 -0.00770 0.00000 0.00033 0.00013 0.00046 -0.00723 + D119 -0.00687 -0.00001 0.00066 0.00002 0.00068 -0.00619 + D120 3.13638 -0.00003 0.00008 0.00016 0.00023 3.13662 + D121 -3.13437 0.00003 0.00070 -0.00013 0.00057 -3.13380 + D122 0.00888 0.00001 0.00012 0.00002 0.00013 0.00902 + D123 0.02149 0.00003 -0.00009 -0.00053 -0.00062 0.02087 + D124 -3.11056 0.00006 0.00053 -0.00012 0.00040 -3.11015 + D125 -3.11787 -0.00001 0.00006 -0.00048 -0.00042 -3.11829 + D126 0.03326 0.00002 0.00067 -0.00007 0.00061 0.03387 + D127 -0.01985 -0.00001 -0.00032 0.00049 0.00016 -0.01968 + D128 3.11223 -0.00004 -0.00095 0.00008 -0.00087 3.11136 + D129 3.12008 0.00001 0.00026 0.00035 0.00061 3.12069 + D130 -0.03103 -0.00002 -0.00036 -0.00007 -0.00043 -0.03146 + D131 1.68597 -0.00003 -0.02445 0.00002 -0.02444 1.66154 + D132 -2.50981 -0.00010 -0.02397 -0.00055 -0.02452 -2.53433 + D133 -0.40382 -0.00003 -0.02444 0.00012 -0.02432 -0.42814 + D134 -1.44567 0.00000 -0.02381 0.00045 -0.02336 -1.46903 + D135 0.64173 -0.00007 -0.02333 -0.00012 -0.02345 0.61828 + D136 2.74772 -0.00000 -0.02379 0.00055 -0.02325 2.72448 + Item Value Threshold Converged? + Maximum Force 0.000602 0.000450 NO + RMS Force 0.000061 0.000300 YES + Maximum Displacement 0.066064 0.001800 NO + RMS Displacement 0.011104 0.001200 NO + Predicted change in Energy=-5.576415D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.097822 -1.199416 2.476364 + 2 6 0 2.125380 -2.085586 2.777634 + 3 6 0 2.957278 -2.551129 1.768972 + 4 6 0 2.773003 -2.152427 0.445465 + 5 6 0 1.735528 -1.268500 0.182090 + 6 6 0 0.896272 -0.777937 1.167056 + 7 1 0 0.451072 -0.819771 3.259313 + 8 1 0 2.282909 -2.406652 3.801028 + 9 1 0 3.767287 -3.237686 1.985638 + 10 1 0 0.108671 -0.071514 0.940704 + 11 53 0 1.467232 -0.679949 -1.854509 + 12 6 0 3.680764 -2.675742 -0.659171 + 13 8 0 3.383927 -2.257601 -1.821584 + 14 8 0 4.600494 -3.438905 -0.360287 + 15 6 0 -0.112536 0.652804 -1.420233 + 16 6 0 -1.395883 0.313464 -1.254544 + 17 6 0 -2.375300 1.360759 -0.866361 + 18 6 0 -3.592423 1.505536 -1.536062 + 19 6 0 -2.069826 2.213390 0.195545 + 20 6 0 -4.481470 2.501882 -1.156775 + 21 1 0 -3.839488 0.843220 -2.358533 + 22 6 0 -2.964711 3.206532 0.576465 + 23 1 0 -1.133868 2.087877 0.729617 + 24 6 0 -4.171275 3.352968 -0.098763 + 25 1 0 -5.420315 2.614199 -1.687764 + 26 1 0 -2.719367 3.861312 1.405446 + 27 1 0 -4.871279 4.125794 0.199474 + 28 6 0 -4.572273 -1.796939 -0.721373 + 29 6 0 -3.290358 -1.467047 -0.296553 + 30 6 0 -3.039013 -1.264285 1.060270 + 31 6 0 -4.075684 -1.367500 1.975220 + 32 6 0 -5.371984 -1.697727 1.566985 + 33 6 0 -5.599093 -1.919949 0.209802 + 34 1 0 -4.776207 -1.949690 -1.775444 + 35 1 0 -2.038593 -1.020142 1.399768 + 36 1 0 -3.873436 -1.197785 3.028365 + 37 1 0 -6.595882 -2.180737 -0.131543 + 38 16 0 -1.974756 -1.352268 -1.499074 + 39 1 0 0.222624 1.688027 -1.374070 + 40 6 0 -6.487436 -1.790856 2.571435 + 41 1 0 -6.772548 -0.793746 2.922383 + 42 1 0 -7.373066 -2.261118 2.139341 + 43 1 0 -6.180690 -2.368956 3.447198 + 44 16 0 1.721487 3.801056 -1.299648 + 45 6 0 2.250152 2.942300 0.153048 + 46 6 0 3.380387 2.104969 0.155323 + 47 6 0 1.570311 3.066266 1.379067 + 48 6 0 3.818668 1.466606 1.311221 + 49 1 0 3.929993 1.959647 -0.769658 + 50 6 0 2.013957 2.426758 2.531590 + 51 1 0 0.682257 3.689220 1.427166 + 52 6 0 3.154721 1.621874 2.528414 + 53 1 0 4.698851 0.830172 1.261365 + 54 1 0 1.456344 2.557589 3.455992 + 55 6 0 3.653136 0.962406 3.787327 + 56 1 0 4.280850 1.646783 4.369669 + 57 1 0 2.824640 0.653644 4.430747 + 58 1 0 4.254197 0.078210 3.560545 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1265834 0.0719227 0.0651630 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5056.0399223672 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.9834494204 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.9743508788 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.97D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000292 0.000232 -0.000615 Ang= 0.08 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72501168. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 613. + Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3191 752. + Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 613. + Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1383 1351. + Error on total polarization charges = 0.06420 + SCF Done: E(RwB97XD) = -8986.06387877 A.U. after 13 cycles + NFock= 13 Conv=0.64D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000010348 -0.000004727 -0.000005909 + 2 6 0.000020491 0.000001977 0.000006038 + 3 6 0.000006567 -0.000000177 -0.000005227 + 4 6 0.000016038 -0.000001115 -0.000017857 + 5 6 -0.000038732 0.000009175 -0.000015914 + 6 6 0.000001426 -0.000007170 0.000020678 + 7 1 0.000001277 0.000004665 -0.000001569 + 8 1 0.000003494 0.000002929 0.000001238 + 9 1 -0.000000310 -0.000004360 0.000000958 + 10 1 -0.000010151 0.000031014 -0.000009289 + 11 53 0.000012122 -0.000061105 -0.000034525 + 12 6 -0.000034542 -0.000006178 0.000029840 + 13 8 0.000011482 -0.000005346 -0.000005128 + 14 8 0.000005525 0.000003879 0.000007662 + 15 6 -0.000063013 -0.000027277 -0.000008964 + 16 6 0.000003488 0.000010352 0.000009423 + 17 6 0.000003224 -0.000008730 -0.000007054 + 18 6 -0.000003664 0.000008142 0.000001927 + 19 6 0.000005913 0.000001045 -0.000004217 + 20 6 -0.000005813 -0.000006585 -0.000002833 + 21 1 0.000000176 -0.000001907 -0.000001866 + 22 6 -0.000001281 0.000001491 0.000003025 + 23 1 0.000005688 0.000001951 0.000002395 + 24 6 0.000007076 0.000001982 0.000001161 + 25 1 0.000000155 -0.000002337 -0.000001411 + 26 1 -0.000000389 0.000001352 -0.000002364 + 27 1 -0.000000377 -0.000000777 -0.000002018 + 28 6 -0.000000432 -0.000010855 0.000005730 + 29 6 -0.000011299 -0.000001982 0.000014301 + 30 6 -0.000003192 0.000003651 -0.000000336 + 31 6 0.000009227 -0.000003986 -0.000009488 + 32 6 -0.000004280 0.000014822 -0.000008730 + 33 6 0.000007659 -0.000001654 0.000007939 + 34 1 0.000001472 0.000001608 -0.000001338 + 35 1 0.000011255 -0.000001239 -0.000017445 + 36 1 0.000000575 0.000006039 -0.000000573 + 37 1 -0.000001349 0.000002639 -0.000000202 + 38 16 0.000019936 -0.000000811 0.000030918 + 39 1 -0.000012270 0.000010392 0.000007825 + 40 6 0.000006414 0.000002156 0.000011402 + 41 1 -0.000003010 0.000002578 -0.000000249 + 42 1 -0.000000909 -0.000003636 0.000001345 + 43 1 -0.000002291 -0.000001394 0.000000869 + 44 16 0.000012905 0.000023758 0.000025768 + 45 6 0.000039357 -0.000065791 -0.000052998 + 46 6 0.000009674 0.000049381 -0.000011867 + 47 6 -0.000010217 0.000011111 0.000040648 + 48 6 0.000006200 0.000021485 0.000031815 + 49 1 0.000001079 -0.000001612 -0.000001269 + 50 6 -0.000020789 0.000052519 -0.000008826 + 51 1 -0.000002200 -0.000003194 0.000005774 + 52 6 0.000040815 -0.000075095 -0.000055741 + 53 1 -0.000007251 -0.000001471 -0.000001357 + 54 1 -0.000002075 0.000000303 0.000000521 + 55 6 -0.000063809 -0.000021564 0.000010327 + 56 1 -0.000003211 0.000011965 0.000021885 + 57 1 0.000023559 0.000015190 0.000004654 + 58 1 0.000022942 0.000022521 -0.000009506 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000075095 RMS 0.000018329 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000141763 RMS 0.000020634 + Search for a local minimum. + Step number 77 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 63 64 65 66 67 + 68 69 70 71 72 + 73 74 75 76 77 + DE= -4.64D-06 DEPred=-5.58D-06 R= 8.32D-01 + TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4090D-02 3.2344D-01 + Trust test= 8.32D-01 RLast= 1.08D-01 DXMaxT set to 8.41D-02 + ITU= 1 -1 -1 1 -1 -1 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 + ITU= 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 + ITU= 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00012 0.00090 0.00363 0.00552 0.00732 + Eigenvalues --- 0.00821 0.01111 0.01206 0.01528 0.01592 + Eigenvalues --- 0.01654 0.01737 0.01747 0.01757 0.01783 + Eigenvalues --- 0.01798 0.01822 0.01842 0.01877 0.01947 + Eigenvalues --- 0.02025 0.02055 0.02091 0.02144 0.02227 + Eigenvalues --- 0.02277 0.02304 0.02372 0.02388 0.02421 + Eigenvalues --- 0.02493 0.02539 0.02559 0.02586 0.02600 + Eigenvalues --- 0.02676 0.02727 0.02761 0.02864 0.02899 + Eigenvalues --- 0.02921 0.02950 0.02961 0.03029 0.03247 + Eigenvalues --- 0.03439 0.03902 0.04764 0.05205 0.05625 + Eigenvalues --- 0.05664 0.05753 0.05929 0.06899 0.08150 + Eigenvalues --- 0.10184 0.10334 0.10744 0.11105 0.11228 + Eigenvalues --- 0.11345 0.11370 0.11386 0.11568 0.11780 + Eigenvalues --- 0.11800 0.11945 0.12070 0.12129 0.12176 + Eigenvalues --- 0.12212 0.12276 0.12434 0.12565 0.12598 + Eigenvalues --- 0.12690 0.12901 0.14083 0.14336 0.14401 + Eigenvalues --- 0.14514 0.14826 0.15161 0.16178 0.16997 + Eigenvalues --- 0.17181 0.17469 0.18056 0.18365 0.18858 + Eigenvalues --- 0.19075 0.19228 0.19358 0.19394 0.19432 + Eigenvalues --- 0.19524 0.19581 0.19818 0.20105 0.20953 + Eigenvalues --- 0.21475 0.22079 0.23436 0.23913 0.25332 + Eigenvalues --- 0.25695 0.26141 0.27231 0.28246 0.29028 + Eigenvalues --- 0.29537 0.31511 0.32374 0.32471 0.33211 + Eigenvalues --- 0.33502 0.33821 0.34118 0.34183 0.34590 + Eigenvalues --- 0.34671 0.34959 0.35578 0.35713 0.35760 + Eigenvalues --- 0.35847 0.35992 0.36015 0.36021 0.36072 + Eigenvalues --- 0.36099 0.36156 0.36209 0.36256 0.36310 + Eigenvalues --- 0.36323 0.36556 0.36673 0.37313 0.37462 + Eigenvalues --- 0.38836 0.40156 0.41050 0.41493 0.41934 + Eigenvalues --- 0.42426 0.42483 0.42842 0.43014 0.45249 + Eigenvalues --- 0.46862 0.47097 0.47433 0.47808 0.47879 + Eigenvalues --- 0.47985 0.48065 0.48709 0.50564 0.51455 + Eigenvalues --- 0.51722 0.52041 0.57350 0.61938 0.68852 + Eigenvalues --- 0.78508 0.91659 1.26139 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 + RFO step: Lambda=-1.76604089D-06. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=F Rises=T RFO-DIIS coefs: 1.49959 -0.20441 -0.39520 -0.38397 0.12404 + RFO-DIIS coefs: -0.13832 0.14715 0.06097 0.28147 0.00867 + Iteration 1 RMS(Cart)= 0.00481653 RMS(Int)= 0.00001835 + Iteration 2 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000039 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62661 0.00001 -0.00001 0.00001 0.00000 2.62661 + R2 2.62703 -0.00000 -0.00006 0.00005 -0.00001 2.62702 + R3 2.04878 0.00000 -0.00000 -0.00000 -0.00000 2.04878 + R4 2.62269 -0.00000 0.00003 -0.00005 -0.00001 2.62268 + R5 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 + R6 2.63520 -0.00000 -0.00000 0.00002 0.00001 2.63521 + R7 2.04791 0.00000 0.00000 -0.00000 0.00000 2.04791 + R8 2.62328 0.00001 -0.00000 0.00005 0.00005 2.62333 + R9 2.87717 -0.00002 0.00001 -0.00009 -0.00008 2.87709 + R10 2.61518 0.00002 -0.00000 0.00004 0.00004 2.61522 + R11 4.03805 -0.00002 -0.00021 0.00023 0.00003 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-3.13400 0.00000 0.00001 -0.00004 -0.00003 -3.13402 + D67 -3.13889 0.00000 -0.00000 -0.00003 -0.00004 -3.13893 + D68 0.00640 0.00000 0.00005 -0.00006 -0.00001 0.00639 + D69 0.00079 0.00000 0.00013 -0.00007 0.00006 0.00085 + D70 3.13867 0.00000 0.00007 -0.00004 0.00003 3.13871 + D71 -3.13447 -0.00000 0.00011 -0.00005 0.00007 -3.13441 + D72 0.00341 -0.00000 0.00006 -0.00002 0.00004 0.00345 + D73 0.00272 -0.00000 -0.00011 0.00003 -0.00008 0.00264 + D74 3.11556 0.00000 0.00043 -0.00052 -0.00010 3.11546 + D75 3.13466 -0.00000 -0.00022 0.00017 -0.00005 3.13461 + D76 -0.03568 0.00000 0.00031 -0.00038 -0.00007 -0.03575 + D77 0.01740 0.00000 0.00014 0.00001 0.00015 0.01755 + D78 -3.13847 0.00000 -0.00008 0.00017 0.00009 -3.13838 + D79 -3.11457 0.00000 0.00025 -0.00013 0.00012 -3.11445 + D80 0.01274 0.00000 0.00003 0.00003 0.00007 0.01281 + D81 -0.02187 0.00000 0.00002 -0.00007 -0.00005 -0.02192 + D82 3.12690 0.00001 0.00017 -0.00027 -0.00009 3.12681 + D83 -3.13425 -0.00000 -0.00051 0.00049 -0.00002 -3.13427 + D84 0.01453 -0.00000 -0.00036 0.00030 -0.00006 0.01446 + D85 2.14359 0.00002 0.00111 0.00056 0.00167 2.14526 + D86 -1.02705 0.00003 0.00165 -0.00000 0.00165 -1.02540 + D87 0.02151 0.00000 0.00003 0.00007 0.00010 0.02160 + D88 -3.13036 0.00000 0.00017 -0.00014 0.00003 -3.13033 + D89 -3.12726 -0.00000 -0.00012 0.00027 0.00015 -3.12711 + D90 0.00406 -0.00000 0.00002 0.00005 0.00007 0.00414 + D91 -0.00177 -0.00000 0.00000 -0.00003 -0.00003 -0.00180 + D92 -3.13011 -0.00001 -0.00021 0.00020 -0.00002 -3.13013 + D93 -3.13306 -0.00000 -0.00014 0.00018 0.00004 -3.13302 + D94 0.02178 -0.00001 -0.00035 0.00041 0.00005 0.02183 + D95 -0.01778 0.00000 -0.00009 -0.00001 -0.00009 -0.01787 + D96 3.13815 0.00000 0.00013 -0.00017 -0.00004 3.13811 + D97 3.11045 0.00001 0.00013 -0.00024 -0.00010 3.11035 + D98 -0.01681 0.00001 0.00035 -0.00040 -0.00005 -0.01686 + D99 1.26218 0.00000 0.01088 -0.00002 0.01086 1.27304 + D100 -2.92733 0.00001 0.01075 -0.00017 0.01057 -2.91675 + D101 -0.81532 -0.00000 0.01061 -0.00002 0.01059 -0.80473 + D102 -1.86574 0.00000 0.01066 0.00021 0.01087 -1.85488 + D103 0.22793 0.00000 0.01052 0.00006 0.01058 0.23851 + D104 2.33994 -0.00001 0.01039 0.00022 0.01060 2.35054 + D105 1.10938 0.00008 0.00022 0.00072 0.00094 1.11032 + D106 -2.04214 0.00007 0.00035 0.00035 0.00070 -2.04144 + D107 3.10340 -0.00000 0.00042 -0.00066 -0.00024 3.10316 + D108 -0.02962 -0.00000 0.00026 -0.00058 -0.00032 -0.02994 + D109 -0.02880 0.00001 0.00029 -0.00031 -0.00001 -0.02882 + D110 3.12135 0.00001 0.00014 -0.00023 -0.00009 3.12126 + D111 -3.10223 -0.00000 -0.00059 0.00084 0.00025 -3.10198 + D112 0.02540 0.00000 -0.00040 0.00064 0.00024 0.02565 + D113 0.02999 -0.00001 -0.00047 0.00049 0.00002 0.03001 + D114 -3.12556 -0.00000 -0.00027 0.00029 0.00002 -3.12554 + D115 0.00377 0.00000 0.00012 -0.00005 0.00008 0.00384 + D116 -3.14025 -0.00001 -0.00001 -0.00008 -0.00009 -3.14034 + D117 3.13678 0.00001 0.00028 -0.00013 0.00015 3.13694 + D118 -0.00723 -0.00000 0.00015 -0.00016 -0.00001 -0.00725 + D119 -0.00619 0.00001 0.00024 -0.00033 -0.00010 -0.00629 + D120 3.13662 0.00001 0.00019 -0.00015 0.00004 3.13666 + D121 -3.13380 -0.00000 0.00004 -0.00013 -0.00009 -3.13388 + D122 0.00902 -0.00000 -0.00000 0.00005 0.00005 0.00906 + D123 0.02087 -0.00001 -0.00036 0.00022 -0.00014 0.02073 + D124 -3.11015 -0.00001 0.00022 0.00017 0.00040 -3.10976 + D125 -3.11829 0.00000 -0.00023 0.00026 0.00003 -3.11826 + D126 0.03387 0.00000 0.00035 0.00021 0.00056 0.03443 + D127 -0.01968 0.00000 0.00019 -0.00004 0.00015 -0.01953 + D128 3.11136 0.00000 -0.00040 0.00002 -0.00039 3.11097 + D129 3.12069 0.00000 0.00023 -0.00022 0.00001 3.12070 + D130 -0.03146 0.00000 -0.00036 -0.00017 -0.00052 -0.03198 + D131 1.66154 0.00001 -0.00897 0.00016 -0.00881 1.65273 + D132 -2.53433 -0.00001 -0.00928 -0.00016 -0.00944 -2.54378 + D133 -0.42814 0.00002 -0.00877 0.00031 -0.00846 -0.43660 + D134 -1.46903 0.00001 -0.00835 0.00011 -0.00825 -1.47728 + D135 0.61828 -0.00000 -0.00867 -0.00022 -0.00889 0.60940 + D136 2.72448 0.00002 -0.00816 0.00026 -0.00791 2.71657 + Item Value Threshold Converged? + Maximum Force 0.000142 0.000450 YES + RMS Force 0.000021 0.000300 YES + Maximum Displacement 0.023682 0.001800 NO + RMS Displacement 0.004817 0.001200 NO + Predicted change in Energy=-2.323351D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.095537 -1.189432 2.478067 + 2 6 0 2.121846 -2.075671 2.783368 + 3 6 0 2.953707 -2.546113 1.776961 + 4 6 0 2.770718 -2.152207 0.451832 + 5 6 0 1.734445 -1.268049 0.184403 + 6 6 0 0.895284 -0.772659 1.167060 + 7 1 0 0.448856 -0.805877 3.259163 + 8 1 0 2.278393 -2.392986 3.808084 + 9 1 0 3.762735 -3.232850 1.996712 + 10 1 0 0.108848 -0.065894 0.937737 + 11 53 0 1.468391 -0.686927 -1.854637 + 12 6 0 3.678723 -2.680751 -0.650053 + 13 8 0 3.383940 -2.265946 -1.814198 + 14 8 0 4.596887 -3.444389 -0.347615 + 15 6 0 -0.111298 0.647833 -1.425595 + 16 6 0 -1.394403 0.309016 -1.257078 + 17 6 0 -2.373568 1.357718 -0.872173 + 18 6 0 -3.591181 1.499972 -1.541509 + 19 6 0 -2.067380 2.214125 0.186482 + 20 6 0 -4.480024 2.497603 -1.165130 + 21 1 0 -3.838765 0.834663 -2.361413 + 22 6 0 -2.962067 3.208551 0.564514 + 23 1 0 -1.131073 2.090496 0.720379 + 24 6 0 -4.169110 3.352501 -0.110391 + 25 1 0 -5.419265 2.607961 -1.695828 + 26 1 0 -2.716200 3.866280 1.391001 + 27 1 0 -4.868950 4.126347 0.185571 + 28 6 0 -4.570168 -1.801904 -0.715530 + 29 6 0 -3.289143 -1.467513 -0.291449 + 30 6 0 -3.039335 -1.256305 1.064314 + 31 6 0 -4.076756 -1.355633 1.978899 + 32 6 0 -5.372124 -1.690330 1.571449 + 33 6 0 -5.597614 -1.921048 0.215377 + 34 1 0 -4.772820 -1.961169 -1.768889 + 35 1 0 -2.039557 -1.008693 1.403227 + 36 1 0 -3.875776 -1.179333 3.031197 + 37 1 0 -6.593673 -2.185479 -0.125318 + 38 16 0 -1.972860 -1.357976 -1.493628 + 39 1 0 0.223866 1.683244 -1.383797 + 40 6 0 -6.488613 -1.779259 2.575131 + 41 1 0 -6.783196 -0.779899 2.911566 + 42 1 0 -7.369325 -2.263115 2.147950 + 43 1 0 -6.178585 -2.342502 3.459344 + 44 16 0 1.725970 3.795265 -1.311256 + 45 6 0 2.251162 2.942406 0.146130 + 46 6 0 3.381668 2.105430 0.154720 + 47 6 0 1.568208 3.071252 1.369919 + 48 6 0 3.817238 1.472039 1.314355 + 49 1 0 3.933589 1.956371 -0.768290 + 50 6 0 2.009169 2.436700 2.526220 + 51 1 0 0.679840 3.694099 1.413227 + 52 6 0 3.150123 1.632115 2.529218 + 53 1 0 4.697690 0.835607 1.269347 + 54 1 0 1.449196 2.571146 3.448671 + 55 6 0 3.645991 0.978406 3.792126 + 56 1 0 4.279066 1.662922 4.368520 + 57 1 0 2.816602 0.680283 4.439340 + 58 1 0 4.241164 0.088802 3.571084 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1264930 0.0719364 0.0651849 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.9045780022 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.8481082531 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.8390116448 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.98D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 0.001706 0.000263 0.000116 Ang= 0.20 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72560172. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 201. + Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 4917 3817. + Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 201. + Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1446 1352. + Error on total polarization charges = 0.06421 + SCF Done: E(RwB97XD) = -8986.06388156 A.U. after 14 cycles + NFock= 14 Conv=0.34D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000008799 0.000005162 0.000000699 + 2 6 0.000009244 -0.000002270 0.000004333 + 3 6 0.000008859 0.000001487 -0.000003832 + 4 6 -0.000003301 0.000009325 0.000002592 + 5 6 0.000004349 -0.000006536 -0.000010243 + 6 6 0.000011023 -0.000003244 0.000017706 + 7 1 -0.000001361 0.000003221 0.000001305 + 8 1 0.000003297 0.000002588 0.000000291 + 9 1 -0.000000547 -0.000001389 0.000002749 + 10 1 -0.000005497 0.000008250 0.000005155 + 11 53 0.000006722 -0.000018405 0.000002482 + 12 6 -0.000018807 0.000002127 -0.000002786 + 13 8 0.000000377 -0.000002216 0.000004215 + 14 8 0.000005063 -0.000003969 0.000008308 + 15 6 -0.000063211 -0.000016451 -0.000032460 + 16 6 0.000001244 -0.000005715 -0.000011062 + 17 6 0.000003265 -0.000005059 0.000001500 + 18 6 -0.000002081 0.000004316 -0.000002243 + 19 6 -0.000001227 0.000003290 -0.000003043 + 20 6 -0.000003627 -0.000003767 -0.000002346 + 21 1 0.000000226 0.000001486 0.000000124 + 22 6 -0.000000151 0.000000610 0.000000064 + 23 1 0.000002813 0.000001902 0.000000255 + 24 6 0.000003307 0.000000158 0.000002061 + 25 1 -0.000000010 -0.000001995 -0.000001795 + 26 1 0.000000411 0.000001427 -0.000002195 + 27 1 -0.000000711 -0.000000419 -0.000002118 + 28 6 0.000005525 -0.000001977 -0.000000322 + 29 6 -0.000011191 0.000005009 -0.000002191 + 30 6 -0.000006240 0.000003614 0.000007222 + 31 6 0.000010092 0.000001560 -0.000002961 + 32 6 -0.000016045 -0.000014530 -0.000007981 + 33 6 0.000004405 0.000011142 0.000009313 + 34 1 -0.000000577 -0.000000523 0.000002093 + 35 1 0.000001062 0.000005083 -0.000007910 + 36 1 0.000001161 -0.000001030 0.000002324 + 37 1 -0.000000282 -0.000004133 0.000002897 + 38 16 0.000018369 -0.000007360 0.000017803 + 39 1 0.000001955 0.000006330 0.000009513 + 40 6 -0.000003918 -0.000022838 0.000018804 + 41 1 0.000005422 0.000016535 0.000003113 + 42 1 0.000009138 0.000009140 -0.000006075 + 43 1 -0.000000048 0.000010298 0.000000618 + 44 16 0.000009236 0.000012701 0.000013361 + 45 6 0.000025548 -0.000038537 -0.000030198 + 46 6 -0.000013358 0.000030110 -0.000010150 + 47 6 -0.000003107 0.000005368 0.000028456 + 48 6 -0.000007023 0.000002522 0.000014206 + 49 1 0.000008986 0.000004726 -0.000005102 + 50 6 -0.000024433 0.000026816 -0.000013689 + 51 1 -0.000003744 -0.000001189 0.000000869 + 52 6 0.000051769 -0.000048404 -0.000039039 + 53 1 -0.000004662 -0.000000217 -0.000000600 + 54 1 0.000000019 0.000002867 -0.000000574 + 55 6 -0.000019495 0.000016176 0.000024405 + 56 1 0.000006006 0.000004989 0.000006714 + 57 1 -0.000003151 -0.000009461 -0.000002889 + 58 1 -0.000009887 0.000001300 -0.000011748 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000063211 RMS 0.000012472 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000187594 RMS 0.000017698 + Search for a local minimum. + Step number 78 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 63 64 65 66 67 + 68 69 70 71 72 + 73 74 75 76 77 + 78 + DE= -2.79D-06 DEPred=-2.32D-07 R= 1.20D+01 + TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 1.4142D-01 1.0340D-01 + Trust test= 1.20D+01 RLast= 3.45D-02 DXMaxT set to 1.03D-01 + ITU= 1 1 -1 -1 1 -1 -1 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 + ITU= 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 + ITU= 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00012 0.00034 0.00332 0.00558 0.00740 + Eigenvalues --- 0.00841 0.01107 0.01195 0.01527 0.01590 + Eigenvalues --- 0.01649 0.01719 0.01743 0.01762 0.01785 + Eigenvalues --- 0.01798 0.01835 0.01842 0.01871 0.01974 + Eigenvalues --- 0.02017 0.02088 0.02121 0.02192 0.02230 + Eigenvalues --- 0.02274 0.02304 0.02370 0.02390 0.02427 + Eigenvalues --- 0.02521 0.02547 0.02573 0.02587 0.02600 + Eigenvalues --- 0.02690 0.02748 0.02760 0.02860 0.02900 + Eigenvalues --- 0.02912 0.02936 0.02964 0.03017 0.03226 + Eigenvalues --- 0.03412 0.03921 0.04867 0.05144 0.05641 + Eigenvalues --- 0.05658 0.05766 0.06069 0.06852 0.08780 + Eigenvalues --- 0.10219 0.10335 0.10744 0.11104 0.11233 + Eigenvalues --- 0.11347 0.11376 0.11390 0.11573 0.11778 + Eigenvalues --- 0.11796 0.11950 0.12067 0.12142 0.12185 + Eigenvalues --- 0.12210 0.12291 0.12430 0.12565 0.12603 + Eigenvalues --- 0.12689 0.12942 0.14117 0.14339 0.14431 + Eigenvalues --- 0.14527 0.14796 0.15196 0.16226 0.17003 + Eigenvalues --- 0.17178 0.17477 0.18061 0.18361 0.18861 + Eigenvalues --- 0.19092 0.19224 0.19361 0.19401 0.19433 + Eigenvalues --- 0.19524 0.19618 0.19838 0.20081 0.21118 + Eigenvalues --- 0.21460 0.22087 0.23335 0.23802 0.25307 + Eigenvalues --- 0.25653 0.26295 0.27208 0.28365 0.29014 + Eigenvalues --- 0.29531 0.31696 0.32380 0.32521 0.33251 + Eigenvalues --- 0.33539 0.33838 0.34172 0.34225 0.34557 + Eigenvalues --- 0.34677 0.34988 0.35578 0.35715 0.35762 + Eigenvalues --- 0.35843 0.35996 0.36017 0.36022 0.36080 + Eigenvalues --- 0.36100 0.36159 0.36218 0.36260 0.36315 + Eigenvalues --- 0.36331 0.36594 0.36690 0.37350 0.37561 + Eigenvalues --- 0.38748 0.40316 0.41034 0.41747 0.41964 + Eigenvalues --- 0.42409 0.42508 0.42982 0.43048 0.45319 + Eigenvalues --- 0.46855 0.47088 0.47402 0.47804 0.47875 + Eigenvalues --- 0.48019 0.48087 0.48546 0.50688 0.51483 + Eigenvalues --- 0.51725 0.52023 0.57628 0.61903 0.69885 + Eigenvalues --- 0.78614 0.92329 1.33552 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 + RFO step: Lambda=-7.14683079D-07. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=F Rises=T RFO-DIIS coefs: 1.03842 0.30720 -0.04765 -0.17267 -0.29047 + RFO-DIIS coefs: 0.05157 -0.08010 0.07244 0.03086 0.09040 + Iteration 1 RMS(Cart)= 0.00238113 RMS(Int)= 0.00000488 + Iteration 2 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000015 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 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-3.13441 + D72 0.00345 -0.00000 0.00001 -0.00001 0.00001 0.00346 + D73 0.00264 -0.00000 -0.00008 -0.00003 -0.00010 0.00254 + D74 3.11546 0.00000 0.00020 -0.00027 -0.00007 3.11539 + D75 3.13461 -0.00000 -0.00016 0.00001 -0.00015 3.13446 + D76 -0.03575 -0.00000 0.00011 -0.00024 -0.00012 -0.03587 + D77 0.01755 -0.00000 0.00011 -0.00011 0.00000 0.01755 + D78 -3.13838 0.00000 -0.00007 0.00001 -0.00006 -3.13843 + D79 -3.11445 -0.00000 0.00019 -0.00014 0.00005 -3.11440 + D80 0.01281 0.00000 0.00001 -0.00002 -0.00001 0.01280 + D81 -0.02192 0.00000 -0.00001 0.00013 0.00012 -0.02180 + D82 3.12681 0.00000 0.00010 0.00016 0.00026 3.12707 + D83 -3.13427 0.00000 -0.00028 0.00037 0.00009 -3.13418 + D84 0.01446 0.00000 -0.00017 0.00040 0.00023 0.01470 + D85 2.14526 0.00000 0.00083 0.00006 0.00090 2.14616 + D86 -1.02540 0.00000 0.00111 -0.00018 0.00093 -1.02447 + D87 0.02160 -0.00000 0.00007 -0.00010 -0.00004 0.02157 + D88 -3.13033 -0.00000 0.00016 -0.00009 0.00007 -3.13026 + D89 -3.12711 -0.00000 -0.00005 -0.00013 -0.00018 -3.12729 + D90 0.00414 -0.00000 0.00005 -0.00012 -0.00007 0.00406 + D91 -0.00180 0.00000 -0.00003 -0.00003 -0.00006 -0.00186 + D92 -3.13013 0.00001 -0.00050 0.00005 -0.00044 -3.13057 + D93 -3.13302 -0.00000 -0.00013 -0.00004 -0.00017 -3.13319 + D94 0.02183 0.00000 -0.00060 0.00005 -0.00055 0.02128 + D95 -0.01787 0.00000 -0.00006 0.00014 0.00008 -0.01779 + D96 3.13811 -0.00000 0.00013 0.00001 0.00014 3.13825 + D97 3.11035 -0.00000 0.00041 0.00005 0.00046 3.11081 + D98 -0.01686 -0.00001 0.00060 -0.00007 0.00052 -0.01634 + D99 1.27304 -0.00000 -0.00926 0.00000 -0.00925 1.26379 + D100 -2.91675 -0.00001 -0.00886 -0.00009 -0.00895 -2.92570 + D101 -0.80473 -0.00000 -0.00916 -0.00001 -0.00917 -0.81390 + D102 -1.85488 0.00000 -0.00974 0.00009 -0.00964 -1.86452 + D103 0.23851 -0.00001 -0.00934 -0.00000 -0.00934 0.22917 + D104 2.35054 0.00000 -0.00963 0.00007 -0.00956 2.34098 + D105 1.11032 0.00002 -0.00018 0.00051 0.00033 1.11065 + D106 -2.04144 0.00005 -0.00022 0.00052 0.00030 -2.04114 + D107 3.10316 0.00004 0.00016 -0.00001 0.00015 3.10331 + D108 -0.02994 0.00003 0.00008 0.00018 0.00025 -0.02969 + D109 -0.02882 0.00001 0.00020 -0.00003 0.00017 -0.02865 + D110 3.12126 0.00000 0.00011 0.00016 0.00028 3.12154 + D111 -3.10198 -0.00004 -0.00027 0.00018 -0.00009 -3.10208 + D112 0.02565 -0.00002 -0.00014 0.00017 0.00003 0.02567 + D113 0.03001 -0.00001 -0.00031 0.00019 -0.00012 0.02989 + D114 -3.12554 0.00001 -0.00018 0.00018 0.00000 -3.12554 + D115 0.00384 0.00000 0.00006 -0.00019 -0.00013 0.00371 + D116 -3.14034 -0.00001 -0.00002 -0.00011 -0.00014 -3.14048 + D117 3.13694 0.00001 0.00015 -0.00038 -0.00023 3.13670 + D118 -0.00725 -0.00000 0.00007 -0.00030 -0.00024 -0.00749 + D119 -0.00629 0.00000 0.00016 -0.00014 0.00002 -0.00627 + D120 3.13666 0.00001 0.00013 -0.00006 0.00007 3.13673 + D121 -3.13388 -0.00002 0.00003 -0.00013 -0.00010 -3.13399 + D122 0.00906 -0.00001 0.00000 -0.00005 -0.00005 0.00902 + D123 0.02073 -0.00001 -0.00021 0.00024 0.00002 0.02075 + D124 -3.10976 -0.00002 0.00000 -0.00004 -0.00004 -3.10980 + D125 -3.11826 0.00000 -0.00013 0.00016 0.00003 -3.11824 + D126 0.03443 -0.00001 0.00008 -0.00012 -0.00004 0.03440 + D127 -0.01953 0.00001 0.00011 -0.00007 0.00003 -0.01950 + D128 3.11097 0.00002 -0.00011 0.00021 0.00010 3.11107 + D129 3.12070 -0.00000 0.00013 -0.00016 -0.00002 3.12068 + D130 -0.03198 0.00001 -0.00008 0.00012 0.00004 -0.03194 + D131 1.65273 0.00001 -0.00405 0.00015 -0.00391 1.64882 + D132 -2.54378 0.00002 -0.00419 0.00032 -0.00387 -2.54765 + D133 -0.43660 0.00000 -0.00396 0.00009 -0.00387 -0.44047 + D134 -1.47728 -0.00001 -0.00382 -0.00015 -0.00397 -1.48125 + D135 0.60940 0.00001 -0.00396 0.00002 -0.00394 0.60546 + D136 2.71657 -0.00001 -0.00373 -0.00020 -0.00394 2.71264 + Item Value Threshold Converged? + Maximum Force 0.000188 0.000450 YES + RMS Force 0.000018 0.000300 YES + Maximum Displacement 0.013947 0.001800 NO + RMS Displacement 0.002381 0.001200 NO + Predicted change in Energy=-1.974240D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.095514 -1.188777 2.477829 + 2 6 0 2.121504 -2.075275 2.783452 + 3 6 0 2.953483 -2.545984 1.777281 + 4 6 0 2.770903 -2.152137 0.452074 + 5 6 0 1.734903 -1.267771 0.184286 + 6 6 0 0.895664 -0.772076 1.166749 + 7 1 0 0.448756 -0.804958 3.258733 + 8 1 0 2.277743 -2.392522 3.808234 + 9 1 0 3.762276 -3.232918 1.997281 + 10 1 0 0.109471 -0.065091 0.937268 + 11 53 0 1.469335 -0.686979 -1.854949 + 12 6 0 3.679090 -2.681021 -0.649493 + 13 8 0 3.385002 -2.265952 -1.813716 + 14 8 0 4.596792 -3.445094 -0.346732 + 15 6 0 -0.111084 0.647399 -1.427031 + 16 6 0 -1.393905 0.307991 -1.257686 + 17 6 0 -2.373578 1.356602 -0.873826 + 18 6 0 -3.591137 1.497779 -1.543485 + 19 6 0 -2.067905 2.214019 0.184154 + 20 6 0 -4.480462 2.495341 -1.168059 + 21 1 0 -3.838299 0.831706 -2.362900 + 22 6 0 -2.963092 3.208348 0.561260 + 23 1 0 -1.131635 2.091215 0.718306 + 24 6 0 -4.170081 3.351234 -0.113963 + 25 1 0 -5.419645 2.604891 -1.699027 + 26 1 0 -2.717637 3.866856 1.387249 + 27 1 0 -4.870299 4.125028 0.181240 + 28 6 0 -4.568323 -1.805199 -0.714212 + 29 6 0 -3.288099 -1.468143 -0.289962 + 30 6 0 -3.039559 -1.253384 1.065517 + 31 6 0 -4.077490 -1.352038 1.979528 + 32 6 0 -5.372135 -1.689501 1.571901 + 33 6 0 -5.596318 -1.923600 0.216240 + 34 1 0 -4.769991 -1.967084 -1.767362 + 35 1 0 -2.040388 -1.003426 1.404529 + 36 1 0 -3.877578 -1.172920 3.031558 + 37 1 0 -6.591776 -2.190083 -0.124607 + 38 16 0 -1.971220 -1.359749 -1.491556 + 39 1 0 0.223552 1.683029 -1.386139 + 40 6 0 -6.488967 -1.778155 2.575237 + 41 1 0 -6.778939 -0.779161 2.916686 + 42 1 0 -7.371821 -2.256058 2.145815 + 43 1 0 -6.181394 -2.347145 3.456660 + 44 16 0 1.724829 3.796480 -1.310407 + 45 6 0 2.249940 2.943536 0.146935 + 46 6 0 3.381030 2.107350 0.155824 + 47 6 0 1.566314 3.071552 1.370443 + 48 6 0 3.816384 1.473770 1.315431 + 49 1 0 3.933632 1.959160 -0.766924 + 50 6 0 2.007102 2.436865 2.526736 + 51 1 0 0.677482 3.693753 1.413542 + 52 6 0 3.148551 1.632977 2.530018 + 53 1 0 4.697236 0.837874 1.270630 + 54 1 0 1.446567 2.570598 3.448948 + 55 6 0 3.644177 0.979007 3.792893 + 56 1 0 4.279808 1.662288 4.367957 + 57 1 0 2.814788 0.683651 4.441357 + 58 1 0 4.236694 0.087632 3.571851 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1264697 0.0719395 0.0651870 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.8332253866 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.7767547218 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.7676583840 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.97D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000149 0.000089 -0.000097 Ang= 0.02 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72471675. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.55D-14 for 202. + Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 4915 3812. + Iteration 1 A^-1*A deviation from unit magnitude is 1.44D-14 for 202. + Iteration 1 A^-1*A deviation from orthogonality is 5.57D-15 for 1384 1352. + Error on total polarization charges = 0.06421 + SCF Done: E(RwB97XD) = -8986.06388211 A.U. after 12 cycles + NFock= 12 Conv=0.54D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000008642 0.000002287 0.000006969 + 2 6 0.000011820 0.000006209 0.000005116 + 3 6 0.000005212 -0.000000926 -0.000004477 + 4 6 -0.000003004 -0.000000031 0.000001524 + 5 6 -0.000005471 0.000010864 0.000001761 + 6 6 0.000004218 -0.000002211 0.000001067 + 7 1 -0.000000539 0.000002251 0.000001474 + 8 1 0.000001616 0.000001421 0.000001098 + 9 1 0.000000431 -0.000001154 0.000000314 + 10 1 -0.000007492 0.000008469 -0.000006646 + 11 53 -0.000001498 -0.000010937 0.000004990 + 12 6 -0.000007476 0.000003041 -0.000004270 + 13 8 -0.000002457 0.000000250 0.000003440 + 14 8 0.000000836 -0.000002108 0.000004828 + 15 6 -0.000016972 -0.000022467 -0.000008907 + 16 6 0.000000475 -0.000004138 -0.000000697 + 17 6 0.000001541 -0.000001306 -0.000000318 + 18 6 0.000000113 0.000000945 -0.000000396 + 19 6 -0.000003862 -0.000001620 0.000002831 + 20 6 -0.000001715 -0.000000682 -0.000002595 + 21 1 -0.000000594 -0.000001405 0.000001977 + 22 6 0.000001764 0.000002009 -0.000003084 + 23 1 0.000001277 0.000001061 -0.000000872 + 24 6 -0.000000223 -0.000001481 0.000001494 + 25 1 -0.000000837 -0.000001942 -0.000000458 + 26 1 0.000000240 0.000000998 -0.000002564 + 27 1 -0.000000637 -0.000000526 -0.000001502 + 28 6 -0.000003323 -0.000002179 0.000003892 + 29 6 -0.000002965 0.000012224 -0.000004198 + 30 6 -0.000001566 -0.000006008 -0.000001604 + 31 6 0.000003380 0.000008459 -0.000000898 + 32 6 -0.000002042 -0.000014406 0.000005207 + 33 6 -0.000000908 0.000010203 0.000001709 + 34 1 -0.000001786 -0.000000388 0.000003220 + 35 1 -0.000004112 0.000000904 -0.000003436 + 36 1 0.000001122 -0.000001111 0.000001994 + 37 1 -0.000000211 -0.000003581 0.000003424 + 38 16 0.000016488 -0.000007438 0.000008758 + 39 1 -0.000002001 0.000002132 0.000000463 + 40 6 -0.000003312 -0.000010515 0.000008182 + 41 1 0.000003218 0.000009041 0.000002142 + 42 1 0.000004954 0.000006701 -0.000000055 + 43 1 0.000001986 0.000006940 0.000000260 + 44 16 0.000004564 0.000008019 0.000001967 + 45 6 0.000016441 -0.000020470 -0.000013922 + 46 6 -0.000008210 0.000020700 -0.000011684 + 47 6 -0.000005251 -0.000001607 0.000016134 + 48 6 -0.000002956 0.000000611 0.000009762 + 49 1 0.000002462 0.000000587 -0.000001014 + 50 6 -0.000009501 0.000017184 -0.000006483 + 51 1 -0.000000496 0.000000181 -0.000002815 + 52 6 0.000034063 -0.000032439 -0.000026906 + 53 1 -0.000001926 0.000000435 -0.000001536 + 54 1 0.000000470 0.000002594 -0.000001023 + 55 6 -0.000003410 0.000020095 0.000019322 + 56 1 0.000003266 0.000002997 0.000002529 + 57 1 -0.000010193 -0.000011708 -0.000006201 + 58 1 -0.000013657 -0.000005023 -0.000009291 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000034063 RMS 0.000007718 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000201378 RMS 0.000016301 + Search for a local minimum. + Step number 79 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 64 65 66 67 68 + 69 70 71 72 73 + 74 75 76 77 78 + 79 + DE= -5.49D-07 DEPred=-1.97D-07 R= 2.78D+00 + Trust test= 2.78D+00 RLast= 2.53D-02 DXMaxT set to 1.03D-01 + ITU= 0 1 1 -1 -1 1 -1 -1 0 -1 1 -1 1 1 -1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 + ITU= 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 + ITU= 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00015 0.00036 0.00297 0.00557 0.00752 + Eigenvalues --- 0.00825 0.01015 0.01218 0.01386 0.01537 + Eigenvalues --- 0.01580 0.01643 0.01750 0.01759 0.01778 + Eigenvalues --- 0.01804 0.01825 0.01843 0.01870 0.01982 + Eigenvalues --- 0.02017 0.02084 0.02098 0.02165 0.02218 + Eigenvalues --- 0.02275 0.02285 0.02374 0.02392 0.02425 + Eigenvalues --- 0.02502 0.02534 0.02565 0.02589 0.02615 + Eigenvalues --- 0.02687 0.02742 0.02772 0.02857 0.02864 + Eigenvalues --- 0.02908 0.02932 0.02944 0.02994 0.03313 + Eigenvalues --- 0.03573 0.03964 0.04540 0.04887 0.05598 + Eigenvalues --- 0.05688 0.05786 0.06084 0.06979 0.08819 + Eigenvalues --- 0.10145 0.10333 0.10744 0.11126 0.11226 + Eigenvalues --- 0.11349 0.11377 0.11384 0.11584 0.11777 + Eigenvalues --- 0.11789 0.11939 0.12075 0.12169 0.12184 + Eigenvalues --- 0.12211 0.12282 0.12454 0.12565 0.12604 + Eigenvalues --- 0.12676 0.12880 0.14072 0.14299 0.14401 + Eigenvalues --- 0.14529 0.14801 0.15259 0.16191 0.17013 + Eigenvalues --- 0.17166 0.17473 0.18068 0.18215 0.18777 + Eigenvalues --- 0.19117 0.19218 0.19361 0.19385 0.19406 + Eigenvalues --- 0.19525 0.19586 0.19858 0.20043 0.21204 + Eigenvalues --- 0.21425 0.22019 0.23042 0.23793 0.25054 + Eigenvalues --- 0.25628 0.26255 0.27337 0.28375 0.29116 + Eigenvalues --- 0.29579 0.31818 0.32344 0.32527 0.33329 + Eigenvalues --- 0.33518 0.33813 0.34137 0.34252 0.34531 + Eigenvalues --- 0.34689 0.34808 0.35561 0.35715 0.35763 + Eigenvalues --- 0.35833 0.35995 0.36014 0.36024 0.36072 + Eigenvalues --- 0.36101 0.36155 0.36216 0.36261 0.36312 + Eigenvalues --- 0.36335 0.36596 0.36704 0.37147 0.37571 + Eigenvalues --- 0.38748 0.40262 0.41215 0.41871 0.42031 + Eigenvalues --- 0.42396 0.42527 0.42979 0.43300 0.45113 + Eigenvalues --- 0.46870 0.47097 0.47498 0.47793 0.47885 + Eigenvalues --- 0.48026 0.48125 0.48497 0.50616 0.51498 + Eigenvalues --- 0.51722 0.51932 0.57416 0.62401 0.70833 + Eigenvalues --- 0.78682 0.92586 1.30008 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 + RFO step: Lambda=-3.86540354D-07. + DIIS inversion failure, remove point 10. + RFO-DIIS uses 9 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=F Rises=T RFO-DIIS coefs: 1.51246 -0.26516 -0.34352 0.05945 0.09263 + RFO-DIIS coefs: 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-0.00000 0.00033 -0.00037 -0.00004 2.14611 + D86 -1.02447 -0.00000 0.00024 -0.00034 -0.00010 -1.02457 + D87 0.02157 0.00000 -0.00001 0.00005 0.00004 0.02161 + D88 -3.13026 -0.00000 0.00004 0.00003 0.00007 -3.13019 + D89 -3.12729 0.00000 -0.00008 -0.00000 -0.00008 -3.12737 + D90 0.00406 -0.00000 -0.00003 -0.00002 -0.00006 0.00401 + D91 -0.00186 -0.00000 -0.00006 -0.00004 -0.00010 -0.00196 + D92 -3.13057 0.00000 -0.00028 -0.00013 -0.00040 -3.13098 + D93 -3.13319 0.00000 -0.00010 -0.00002 -0.00012 -3.13331 + D94 0.02128 0.00000 -0.00033 -0.00010 -0.00043 0.02085 + D95 -0.01779 0.00000 0.00007 0.00003 0.00010 -0.01769 + D96 3.13825 -0.00000 0.00008 0.00001 0.00009 3.13834 + D97 3.11081 -0.00000 0.00029 0.00012 0.00041 3.11122 + D98 -0.01634 -0.00000 0.00030 0.00010 0.00040 -0.01594 + D99 1.26379 -0.00000 -0.00786 0.00004 -0.00782 1.25597 + D100 -2.92570 -0.00001 -0.00763 0.00008 -0.00755 -2.93326 + D101 -0.81390 -0.00000 -0.00776 0.00001 -0.00774 -0.82164 + D102 -1.86452 0.00000 -0.00809 -0.00005 -0.00814 -1.87266 + D103 0.22917 -0.00000 -0.00786 -0.00001 -0.00787 0.22130 + D104 2.34098 0.00000 -0.00799 -0.00008 -0.00806 2.33292 + D105 1.11065 0.00000 0.00033 0.00016 0.00049 1.11115 + D106 -2.04114 0.00003 0.00024 0.00030 0.00053 -2.04061 + D107 3.10331 0.00004 -0.00004 0.00036 0.00031 3.10362 + D108 -0.02969 0.00003 -0.00004 0.00036 0.00032 -0.02937 + D109 -0.02865 0.00001 0.00005 0.00023 0.00028 -0.02837 + D110 3.12154 -0.00000 0.00005 0.00024 0.00029 3.12183 + D111 -3.10208 -0.00004 0.00006 -0.00031 -0.00024 -3.10232 + D112 0.02567 -0.00003 0.00010 -0.00022 -0.00012 0.02555 + D113 0.02989 -0.00001 -0.00003 -0.00018 -0.00021 0.02969 + D114 -3.12554 0.00000 0.00001 -0.00009 -0.00008 -3.12562 + D115 0.00371 0.00000 -0.00002 -0.00011 -0.00014 0.00358 + D116 -3.14048 -0.00001 -0.00010 -0.00013 -0.00022 -3.14070 + D117 3.13670 0.00002 -0.00003 -0.00012 -0.00014 3.13656 + D118 -0.00749 0.00000 -0.00010 -0.00013 -0.00023 -0.00772 + D119 -0.00627 -0.00000 -0.00002 0.00001 -0.00001 -0.00628 + D120 3.13673 0.00001 0.00005 0.00010 0.00015 3.13688 + D121 -3.13399 -0.00002 -0.00005 -0.00008 -0.00014 -3.13412 + D122 0.00902 -0.00000 0.00001 0.00001 0.00002 0.00904 + D123 0.02075 -0.00001 -0.00002 -0.00007 -0.00009 0.02066 + D124 -3.10980 -0.00002 -0.00015 -0.00036 -0.00051 -3.11031 + D125 -3.11824 0.00000 0.00005 -0.00005 -0.00000 -3.11824 + D126 0.03440 -0.00001 -0.00008 -0.00034 -0.00042 0.03398 + D127 -0.01950 0.00001 0.00004 0.00012 0.00016 -0.01934 + D128 3.11107 0.00002 0.00017 0.00041 0.00058 3.11164 + D129 3.12068 -0.00000 -0.00003 0.00003 0.00001 3.12068 + D130 -0.03194 0.00001 0.00010 0.00032 0.00042 -0.03152 + D131 1.64882 0.00001 -0.00236 0.00009 -0.00227 1.64656 + D132 -2.54765 0.00002 -0.00244 0.00033 -0.00210 -2.54976 + D133 -0.44047 -0.00000 -0.00233 -0.00009 -0.00242 -0.44289 + D134 -1.48125 -0.00001 -0.00249 -0.00021 -0.00270 -1.48395 + D135 0.60546 0.00001 -0.00257 0.00003 -0.00254 0.60292 + D136 2.71264 -0.00001 -0.00246 -0.00039 -0.00285 2.70979 + Item Value Threshold Converged? + Maximum Force 0.000201 0.000450 YES + RMS Force 0.000016 0.000300 YES + Maximum Displacement 0.013147 0.001800 NO + RMS Displacement 0.002072 0.001200 NO + Predicted change in Energy=-1.149085D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.094952 -1.187317 2.477632 + 2 6 0 2.120722 -2.073848 2.783912 + 3 6 0 2.952909 -2.545098 1.778171 + 4 6 0 2.770746 -2.151750 0.452761 + 5 6 0 1.734974 -1.267328 0.184304 + 6 6 0 0.895546 -0.771089 1.166335 + 7 1 0 0.448042 -0.803065 3.258199 + 8 1 0 2.276639 -2.390668 3.808874 + 9 1 0 3.761525 -3.232079 1.998676 + 10 1 0 0.109566 -0.064007 0.936354 + 11 53 0 1.470147 -0.687551 -1.855314 + 12 6 0 3.679167 -2.681218 -0.648327 + 13 8 0 3.385606 -2.266448 -1.812791 + 14 8 0 4.596586 -3.445412 -0.344987 + 15 6 0 -0.110687 0.646809 -1.428714 + 16 6 0 -1.393283 0.307034 -1.258421 + 17 6 0 -2.373295 1.355647 -0.875447 + 18 6 0 -3.590908 1.495827 -1.545215 + 19 6 0 -2.067895 2.214059 0.181801 + 20 6 0 -4.480580 2.493388 -1.170611 + 21 1 0 -3.837834 0.828967 -2.364060 + 22 6 0 -2.963427 3.208392 0.558084 + 23 1 0 -1.131572 2.092029 0.716036 + 24 6 0 -4.170481 3.350274 -0.117234 + 25 1 0 -5.419806 2.602159 -1.701661 + 26 1 0 -2.718189 3.867698 1.383501 + 27 1 0 -4.870968 4.124072 0.177320 + 28 6 0 -4.567086 -1.806831 -0.713308 + 29 6 0 -3.287303 -1.468492 -0.288829 + 30 6 0 -3.039663 -1.251561 1.066492 + 31 6 0 -4.078049 -1.349364 1.980029 + 32 6 0 -5.372302 -1.688161 1.572163 + 33 6 0 -5.595584 -1.924352 0.216745 + 34 1 0 -4.768080 -1.970350 -1.766334 + 35 1 0 -2.040843 -1.000468 1.405681 + 36 1 0 -3.878861 -1.168495 3.031900 + 37 1 0 -6.590709 -2.191811 -0.124305 + 38 16 0 -1.969760 -1.361329 -1.489801 + 39 1 0 0.223589 1.682603 -1.388828 + 40 6 0 -6.489440 -1.776332 2.575207 + 41 1 0 -6.774872 -0.777659 2.921353 + 42 1 0 -7.374407 -2.248443 2.143759 + 43 1 0 -6.184276 -2.350744 3.453976 + 44 16 0 1.725933 3.796733 -1.310674 + 45 6 0 2.249920 2.944131 0.147253 + 46 6 0 3.381259 2.108321 0.157423 + 47 6 0 1.564967 3.072075 1.370044 + 48 6 0 3.815433 1.474747 1.317492 + 49 1 0 3.935030 1.960413 -0.764674 + 50 6 0 2.004616 2.437475 2.526801 + 51 1 0 0.675933 3.694055 1.412159 + 52 6 0 3.146185 1.633729 2.531320 + 53 1 0 4.696424 0.838978 1.273628 + 54 1 0 1.443008 2.571031 3.448386 + 55 6 0 3.640095 0.979280 3.794631 + 56 1 0 4.277060 1.661368 4.369643 + 57 1 0 2.809844 0.685890 4.442872 + 58 1 0 4.230621 0.086466 3.574038 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1264546 0.0719421 0.0651949 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.8642549637 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.8077751137 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.7986797621 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.96D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000194 0.000130 -0.000032 Ang= 0.03 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72501168. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 4914. + Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 3108 751. + Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 1226. + Iteration 1 A^-1*A deviation from orthogonality is 6.44D-15 for 1384 1352. + Error on total polarization charges = 0.06422 + SCF Done: E(RwB97XD) = -8986.06388250 A.U. after 12 cycles + NFock= 12 Conv=0.47D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000007739 0.000000332 0.000006431 + 2 6 0.000004159 0.000005794 0.000002874 + 3 6 0.000002756 -0.000000118 -0.000000441 + 4 6 -0.000001046 -0.000006351 -0.000003685 + 5 6 -0.000005887 0.000010593 0.000003203 + 6 6 -0.000005814 0.000001595 -0.000007397 + 7 1 0.000000765 0.000000821 0.000000222 + 8 1 -0.000000141 0.000000412 0.000001033 + 9 1 0.000000668 0.000000421 -0.000000470 + 10 1 -0.000002253 -0.000002218 -0.000000975 + 11 53 -0.000007667 0.000010909 -0.000005489 + 12 6 0.000004931 -0.000007535 0.000012430 + 13 8 0.000000650 -0.000005691 0.000003633 + 14 8 -0.000005679 0.000005320 -0.000004155 + 15 6 0.000002172 -0.000012212 0.000009765 + 16 6 0.000002546 0.000000994 -0.000001178 + 17 6 0.000000273 0.000000110 -0.000001311 + 18 6 0.000000953 -0.000000928 -0.000000022 + 19 6 -0.000003956 -0.000003553 0.000002695 + 20 6 -0.000000893 -0.000000216 -0.000001658 + 21 1 -0.000001413 -0.000001069 0.000001178 + 22 6 0.000001401 0.000001950 -0.000003149 + 23 1 0.000000459 0.000000098 -0.000000819 + 24 6 -0.000001293 -0.000001342 0.000000053 + 25 1 -0.000000941 -0.000001311 0.000000023 + 26 1 0.000000228 0.000000166 -0.000002043 + 27 1 -0.000000157 -0.000000412 -0.000001126 + 28 6 -0.000004401 -0.000000622 0.000003937 + 29 6 0.000000400 0.000008591 -0.000000667 + 30 6 0.000000609 -0.000003408 -0.000004941 + 31 6 -0.000001673 0.000007584 0.000001616 + 32 6 0.000003556 -0.000009321 0.000008604 + 33 6 -0.000001680 0.000005057 -0.000001277 + 34 1 -0.000001522 -0.000000525 0.000003276 + 35 1 0.000001319 -0.000001767 -0.000000101 + 36 1 0.000000714 -0.000000563 0.000001668 + 37 1 -0.000000031 -0.000001922 0.000003876 + 38 16 0.000003885 -0.000006388 0.000002099 + 39 1 -0.000004121 -0.000004265 -0.000002498 + 40 6 -0.000002073 -0.000000850 0.000000134 + 41 1 0.000001589 0.000003010 0.000001504 + 42 1 0.000001680 0.000003886 0.000003286 + 43 1 0.000003795 0.000004436 0.000000896 + 44 16 0.000000685 0.000000099 -0.000006881 + 45 6 0.000000340 0.000000910 -0.000000336 + 46 6 0.000000934 0.000004593 -0.000006442 + 47 6 0.000000298 -0.000004575 0.000005406 + 48 6 0.000000682 0.000001216 0.000002956 + 49 1 -0.000002936 -0.000002254 -0.000000415 + 50 6 0.000003751 0.000003862 -0.000002791 + 51 1 0.000000818 0.000000660 -0.000004503 + 52 6 0.000004349 -0.000014166 -0.000012678 + 53 1 0.000000051 0.000000239 -0.000001629 + 54 1 0.000000366 0.000001762 -0.000000953 + 55 6 0.000006565 0.000014602 0.000005780 + 56 1 0.000000638 0.000001054 -0.000000738 + 57 1 -0.000003815 -0.000003197 -0.000001661 + 58 1 -0.000007331 -0.000004296 -0.000006149 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000014602 RMS 0.000004211 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000053866 RMS 0.000005724 + Search for a local minimum. + Step number 80 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 65 66 67 68 69 + 70 71 72 73 74 + 75 76 77 78 79 + 80 + DE= -3.89D-07 DEPred=-1.15D-07 R= 3.39D+00 + Trust test= 3.39D+00 RLast= 2.07D-02 DXMaxT set to 1.03D-01 + ITU= 0 0 1 1 -1 -1 1 -1 -1 0 -1 1 -1 1 1 -1 1 1 1 1 + ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 + ITU= 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 + ITU= 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00011 0.00033 0.00314 0.00564 0.00744 + Eigenvalues --- 0.00876 0.01034 0.01220 0.01421 0.01568 + Eigenvalues --- 0.01624 0.01645 0.01749 0.01761 0.01779 + Eigenvalues --- 0.01791 0.01817 0.01843 0.01867 0.01982 + Eigenvalues --- 0.02025 0.02087 0.02108 0.02194 0.02215 + Eigenvalues --- 0.02283 0.02288 0.02374 0.02390 0.02427 + Eigenvalues --- 0.02525 0.02533 0.02568 0.02594 0.02614 + Eigenvalues --- 0.02689 0.02743 0.02775 0.02864 0.02900 + Eigenvalues --- 0.02919 0.02941 0.02968 0.03009 0.03356 + Eigenvalues --- 0.03599 0.03896 0.04698 0.04857 0.05586 + Eigenvalues --- 0.05682 0.05779 0.06057 0.07078 0.08880 + Eigenvalues --- 0.10141 0.10332 0.10744 0.11125 0.11228 + Eigenvalues --- 0.11352 0.11375 0.11395 0.11580 0.11774 + Eigenvalues --- 0.11786 0.11943 0.12074 0.12152 0.12182 + Eigenvalues --- 0.12207 0.12282 0.12470 0.12569 0.12607 + Eigenvalues --- 0.12671 0.12872 0.14142 0.14331 0.14439 + Eigenvalues --- 0.14534 0.14822 0.15347 0.16156 0.17013 + Eigenvalues --- 0.17174 0.17472 0.18070 0.18195 0.18770 + Eigenvalues --- 0.19112 0.19215 0.19361 0.19401 0.19417 + Eigenvalues --- 0.19525 0.19615 0.19822 0.20047 0.21263 + Eigenvalues --- 0.21445 0.22125 0.22942 0.23830 0.25169 + Eigenvalues --- 0.25648 0.26454 0.27338 0.28434 0.29103 + Eigenvalues --- 0.29565 0.31921 0.32398 0.32731 0.33408 + Eigenvalues --- 0.33567 0.33821 0.34162 0.34326 0.34492 + Eigenvalues --- 0.34672 0.34777 0.35549 0.35716 0.35765 + Eigenvalues --- 0.35832 0.35993 0.36012 0.36025 0.36084 + Eigenvalues --- 0.36109 0.36168 0.36237 0.36262 0.36315 + Eigenvalues --- 0.36369 0.36609 0.36776 0.37161 0.37660 + Eigenvalues --- 0.38782 0.40210 0.41373 0.41850 0.42074 + Eigenvalues --- 0.42435 0.42563 0.43003 0.43659 0.45288 + Eigenvalues --- 0.46886 0.47116 0.47711 0.47793 0.47890 + Eigenvalues --- 0.48033 0.48178 0.48400 0.50708 0.51558 + Eigenvalues --- 0.51755 0.51878 0.57621 0.62219 0.70629 + Eigenvalues --- 0.78744 0.93421 1.30574 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 + RFO step: Lambda=-4.01654572D-08. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=F Rises=T RFO-DIIS coefs: 1.04608 -0.24021 0.23676 -0.04748 0.00485 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00049689 RMS(Int)= 0.00000016 + Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62662 -0.00000 0.00000 -0.00001 -0.00001 2.62661 + R2 2.62700 0.00001 0.00000 0.00001 0.00001 2.62701 + R3 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 + R4 2.62266 0.00000 0.00000 0.00000 0.00000 2.62266 + R5 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 + R6 2.63521 0.00000 -0.00000 0.00000 -0.00000 2.63521 + 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-0.00001 -0.00004 3.13830 + D97 3.11122 -0.00000 -0.00009 -0.00004 -0.00013 3.11109 + D98 -0.01594 -0.00000 -0.00010 -0.00008 -0.00018 -0.01611 + D99 1.25597 -0.00000 0.00172 -0.00004 0.00168 1.25764 + D100 -2.93326 -0.00000 0.00166 -0.00004 0.00162 -2.93164 + D101 -0.82164 0.00000 0.00170 -0.00001 0.00169 -0.81995 + D102 -1.87266 0.00000 0.00179 0.00003 0.00182 -1.87084 + D103 0.22130 0.00000 0.00173 0.00003 0.00176 0.22306 + D104 2.33292 0.00000 0.00177 0.00006 0.00183 2.33475 + D105 1.11115 -0.00001 0.00002 0.00007 0.00009 1.11124 + D106 -2.04061 0.00000 0.00001 0.00008 0.00010 -2.04051 + D107 3.10362 0.00001 -0.00003 0.00008 0.00005 3.10367 + D108 -0.02937 0.00001 -0.00005 0.00005 -0.00000 -0.02937 + D109 -0.02837 0.00000 -0.00002 0.00006 0.00004 -0.02833 + D110 3.12183 -0.00000 -0.00004 0.00003 -0.00001 3.12182 + D111 -3.10232 -0.00001 0.00003 -0.00006 -0.00004 -3.10236 + D112 0.02555 -0.00001 0.00001 -0.00004 -0.00003 0.02552 + D113 0.02969 -0.00000 0.00002 -0.00005 -0.00003 0.02966 + D114 -3.12562 0.00000 0.00000 -0.00003 -0.00003 -3.12565 + D115 0.00358 -0.00000 0.00002 -0.00001 0.00001 0.00359 + D116 -3.14070 -0.00000 0.00001 -0.00004 -0.00003 -3.14073 + D117 3.13656 0.00001 0.00004 0.00001 0.00006 3.13662 + D118 -0.00772 0.00000 0.00003 -0.00001 0.00002 -0.00770 + D119 -0.00628 -0.00000 -0.00001 -0.00002 -0.00003 -0.00631 + D120 3.13688 0.00000 -0.00001 0.00003 0.00002 3.13690 + D121 -3.13412 -0.00001 0.00001 -0.00004 -0.00003 -3.13415 + D122 0.00904 -0.00000 0.00001 0.00000 0.00002 0.00905 + D123 0.02066 -0.00001 -0.00001 -0.00005 -0.00006 0.02060 + D124 -3.11031 -0.00001 -0.00000 -0.00010 -0.00010 -3.11040 + D125 -3.11824 -0.00000 -0.00000 -0.00002 -0.00003 -3.11826 + D126 0.03398 -0.00000 0.00001 -0.00007 -0.00006 0.03392 + D127 -0.01934 0.00001 0.00001 0.00007 0.00007 -0.01927 + D128 3.11164 0.00001 -0.00000 0.00011 0.00011 3.11175 + D129 3.12068 0.00000 0.00000 0.00002 0.00003 3.12071 + D130 -0.03152 0.00000 -0.00001 0.00007 0.00006 -0.03146 + D131 1.64656 0.00000 0.00040 -0.00001 0.00039 1.64694 + D132 -2.54976 0.00001 0.00037 0.00007 0.00044 -2.54932 + D133 -0.44289 -0.00000 0.00040 -0.00008 0.00032 -0.44257 + D134 -1.48395 -0.00000 0.00041 -0.00006 0.00035 -1.48360 + D135 0.60292 0.00000 0.00038 0.00002 0.00040 0.60332 + D136 2.70979 -0.00001 0.00041 -0.00012 0.00028 2.71007 + Item Value Threshold Converged? + Maximum Force 0.000054 0.000450 YES + RMS Force 0.000006 0.000300 YES + Maximum Displacement 0.002557 0.001800 NO + RMS Displacement 0.000497 0.001200 YES + Predicted change in Energy=-1.639614D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.095076 -1.187316 2.477604 + 2 6 0 2.120962 -2.073718 2.783844 + 3 6 0 2.953097 -2.544946 1.778048 + 4 6 0 2.770783 -2.151691 0.452632 + 5 6 0 1.734909 -1.267360 0.184219 + 6 6 0 0.895504 -0.771181 1.166296 + 7 1 0 0.448187 -0.803093 3.258203 + 8 1 0 2.276995 -2.390477 3.808808 + 9 1 0 3.761796 -3.231844 1.998506 + 10 1 0 0.109439 -0.064189 0.936356 + 11 53 0 1.469948 -0.687513 -1.855376 + 12 6 0 3.679147 -2.681198 -0.648472 + 13 8 0 3.385501 -2.266485 -1.812933 + 14 8 0 4.596593 -3.445364 -0.345163 + 15 6 0 -0.110763 0.646884 -1.428554 + 16 6 0 -1.393400 0.307198 -1.258434 + 17 6 0 -2.373346 1.355822 -0.875318 + 18 6 0 -3.590882 1.496244 -1.545174 + 19 6 0 -2.067978 2.213987 0.182140 + 20 6 0 -4.480506 2.493806 -1.170462 + 21 1 0 -3.837792 0.829562 -2.364170 + 22 6 0 -2.963453 3.208340 0.558515 + 23 1 0 -1.131709 2.091783 0.716432 + 24 6 0 -4.170433 3.350456 -0.116886 + 25 1 0 -5.419676 2.602756 -1.701576 + 26 1 0 -2.718234 3.867466 1.384082 + 27 1 0 -4.870879 4.124258 0.177755 + 28 6 0 -4.567387 -1.806261 -0.713433 + 29 6 0 -3.287419 -1.468400 -0.289097 + 30 6 0 -3.039411 -1.252182 1.066261 + 31 6 0 -4.077612 -1.350149 1.980005 + 32 6 0 -5.372032 -1.688437 1.572285 + 33 6 0 -5.595692 -1.923949 0.216801 + 34 1 0 -4.768660 -1.969279 -1.766483 + 35 1 0 -2.040439 -1.001550 1.405346 + 36 1 0 -3.878121 -1.169861 3.031918 + 37 1 0 -6.590956 -2.191045 -0.124127 + 38 16 0 -1.970038 -1.361056 -1.490241 + 39 1 0 0.223599 1.682636 -1.388497 + 40 6 0 -6.489018 -1.776637 2.575493 + 41 1 0 -6.775232 -0.777869 2.920732 + 42 1 0 -7.373656 -2.249821 2.144544 + 43 1 0 -6.183317 -2.349981 3.454764 + 44 16 0 1.726524 3.796547 -1.310784 + 45 6 0 2.250234 2.943999 0.147279 + 46 6 0 3.381500 2.108095 0.157662 + 47 6 0 1.565117 3.072074 1.369965 + 48 6 0 3.815431 1.474518 1.317827 + 49 1 0 3.935387 1.960076 -0.764345 + 50 6 0 2.004526 2.437485 2.526811 + 51 1 0 0.676144 3.694153 1.411906 + 52 6 0 3.145989 1.633587 2.531530 + 53 1 0 4.696360 0.838654 1.274122 + 54 1 0 1.442787 2.571132 3.448305 + 55 6 0 3.639522 0.979057 3.794946 + 56 1 0 4.276170 1.661133 4.370319 + 57 1 0 2.809053 0.685418 4.442801 + 58 1 0 4.230208 0.086331 3.574408 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1264516 0.0719418 0.0651964 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.8504946436 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.7940143833 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.7849190324 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.97D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000028 -0.000007 0.000009 Ang= -0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72442188. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 202. + Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3299 2746. + Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 202. + Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 4178 3895. + Error on total polarization charges = 0.06422 + SCF Done: E(RwB97XD) = -8986.06388247 A.U. after 11 cycles + NFock= 11 Conv=0.49D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000002412 0.000000186 0.000003029 + 2 6 0.000001944 0.000002130 0.000001338 + 3 6 0.000000729 0.000000949 0.000000031 + 4 6 -0.000003707 -0.000001522 0.000002775 + 5 6 -0.000000003 0.000003379 0.000002087 + 6 6 0.000000950 0.000000842 -0.000002091 + 7 1 0.000000706 0.000001155 0.000000341 + 8 1 0.000000900 0.000001153 0.000000549 + 9 1 0.000000368 0.000000201 0.000000347 + 10 1 -0.000003030 0.000000703 -0.000001822 + 11 53 0.000000047 -0.000001167 0.000003890 + 12 6 0.000000520 0.000001542 -0.000001581 + 13 8 -0.000002655 -0.000002087 -0.000000072 + 14 8 -0.000001740 -0.000000271 0.000000627 + 15 6 -0.000000017 -0.000010139 0.000002050 + 16 6 -0.000001273 -0.000000723 0.000000107 + 17 6 -0.000001215 -0.000000888 0.000000427 + 18 6 -0.000000835 -0.000000950 0.000000157 + 19 6 -0.000000828 -0.000001330 -0.000001337 + 20 6 -0.000000537 -0.000000545 -0.000000217 + 21 1 -0.000001081 -0.000001295 0.000000788 + 22 6 0.000000187 -0.000000258 -0.000001075 + 23 1 -0.000000138 -0.000000138 -0.000000846 + 24 6 -0.000000012 -0.000000711 -0.000001006 + 25 1 -0.000000760 -0.000001109 -0.000000195 + 26 1 0.000000146 0.000000223 -0.000002033 + 27 1 -0.000000169 -0.000000383 -0.000001293 + 28 6 0.000000153 0.000001428 0.000000860 + 29 6 -0.000000886 0.000001295 0.000001283 + 30 6 -0.000000079 0.000000138 0.000000729 + 31 6 0.000001435 0.000002797 0.000001070 + 32 6 -0.000000824 -0.000003502 0.000002474 + 33 6 -0.000000193 0.000002400 0.000002411 + 34 1 -0.000001299 -0.000000652 0.000002948 + 35 1 -0.000001559 0.000000208 -0.000001127 + 36 1 0.000001034 0.000000555 0.000001380 + 37 1 -0.000000170 -0.000001069 0.000003182 + 38 16 0.000000434 -0.000001838 0.000001171 + 39 1 -0.000000240 -0.000000897 -0.000001397 + 40 6 0.000000091 -0.000000922 0.000003081 + 41 1 0.000001129 0.000003275 0.000001249 + 42 1 0.000002438 0.000002943 0.000002116 + 43 1 0.000002064 0.000003694 0.000002106 + 44 16 -0.000000874 -0.000000582 -0.000003678 + 45 6 0.000001905 -0.000001191 -0.000002559 + 46 6 -0.000000508 0.000002883 -0.000003406 + 47 6 0.000000064 -0.000000003 0.000001310 + 48 6 -0.000001186 -0.000000793 0.000000563 + 49 1 -0.000001172 -0.000001767 -0.000001529 + 50 6 -0.000000865 0.000002639 -0.000001447 + 51 1 0.000000229 0.000000390 -0.000003417 + 52 6 0.000005832 -0.000007013 -0.000007214 + 53 1 -0.000000017 -0.000000117 -0.000001590 + 54 1 0.000000776 0.000001227 -0.000001867 + 55 6 0.000000501 0.000005623 0.000002947 + 56 1 0.000001618 0.000000718 -0.000001768 + 57 1 0.000001291 0.000000417 -0.000002020 + 58 1 -0.000002031 -0.000001231 -0.000002836 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000010139 RMS 0.000002005 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000010673 RMS 0.000002074 + Search for a local minimum. + Step number 81 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 64 65 66 67 68 + 69 70 71 72 73 + 74 75 76 77 78 + 79 80 81 + DE= 3.49D-08 DEPred=-1.64D-08 R=-2.13D+00 + Trust test=-2.13D+00 RLast= 4.48D-03 DXMaxT set to 5.17D-02 + ITU= -1 0 0 1 1 -1 -1 1 -1 -1 0 -1 1 -1 1 1 -1 1 1 1 + ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 + ITU= -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 + ITU= 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 + ITU= 0 + Eigenvalues --- 0.00011 0.00029 0.00305 0.00556 0.00733 + Eigenvalues --- 0.00832 0.01011 0.01234 0.01397 0.01555 + Eigenvalues --- 0.01620 0.01643 0.01750 0.01759 0.01771 + Eigenvalues --- 0.01780 0.01809 0.01842 0.01858 0.01923 + Eigenvalues --- 0.02017 0.02085 0.02104 0.02183 0.02229 + Eigenvalues --- 0.02272 0.02293 0.02375 0.02390 0.02429 + Eigenvalues --- 0.02529 0.02545 0.02567 0.02598 0.02617 + Eigenvalues --- 0.02694 0.02743 0.02773 0.02862 0.02904 + Eigenvalues --- 0.02919 0.02934 0.02988 0.03117 0.03348 + Eigenvalues --- 0.03389 0.03911 0.04484 0.05082 0.05584 + Eigenvalues --- 0.05690 0.05779 0.06009 0.07076 0.08706 + Eigenvalues --- 0.10191 0.10328 0.10744 0.11125 0.11220 + Eigenvalues --- 0.11348 0.11367 0.11395 0.11579 0.11775 + Eigenvalues --- 0.11781 0.11943 0.12074 0.12157 0.12190 + Eigenvalues --- 0.12214 0.12326 0.12476 0.12569 0.12604 + Eigenvalues --- 0.12691 0.12892 0.13987 0.14340 0.14416 + Eigenvalues --- 0.14522 0.14815 0.15085 0.16161 0.16980 + Eigenvalues --- 0.17165 0.17482 0.18083 0.18099 0.18713 + Eigenvalues --- 0.19125 0.19164 0.19288 0.19383 0.19415 + Eigenvalues --- 0.19489 0.19531 0.19675 0.20136 0.20629 + Eigenvalues --- 0.21456 0.22202 0.22701 0.23838 0.23975 + Eigenvalues --- 0.25724 0.26455 0.27340 0.28387 0.28881 + Eigenvalues --- 0.29612 0.31478 0.31985 0.32476 0.33341 + Eigenvalues --- 0.33565 0.33819 0.34167 0.34327 0.34495 + Eigenvalues --- 0.34655 0.34697 0.35548 0.35715 0.35768 + Eigenvalues --- 0.35836 0.35997 0.36010 0.36023 0.36064 + Eigenvalues --- 0.36099 0.36154 0.36205 0.36257 0.36297 + Eigenvalues --- 0.36343 0.36594 0.36705 0.37202 0.37545 + Eigenvalues --- 0.38949 0.39902 0.41399 0.41821 0.42145 + Eigenvalues --- 0.42466 0.42478 0.43019 0.43852 0.44660 + Eigenvalues --- 0.46921 0.47122 0.47562 0.47800 0.47889 + Eigenvalues --- 0.48015 0.48079 0.48403 0.50781 0.51481 + Eigenvalues --- 0.51700 0.51788 0.57393 0.62065 0.70648 + Eigenvalues --- 0.78890 0.99900 1.35557 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 + RFO step: Lambda=-1.47538358D-08. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=F Rises=T RFO-DIIS coefs: 2.93219 -2.00000 0.31244 -0.24463 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00049877 RMS(Int)= 0.00000038 + Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62661 0.00000 -0.00002 0.00002 -0.00000 2.62661 + R2 2.62701 0.00000 0.00002 -0.00001 0.00001 2.62702 + R3 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 + R4 2.62266 0.00000 0.00000 0.00001 0.00001 2.62266 + R5 2.04862 -0.00000 0.00000 -0.00000 0.00000 2.04862 + R6 2.63521 -0.00000 0.00000 -0.00001 -0.00001 2.63521 + R7 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 + R8 2.62333 -0.00001 0.00004 -0.00004 -0.00000 2.62333 + R9 2.87706 0.00000 -0.00003 0.00004 0.00001 2.87707 + R10 2.61525 -0.00000 -0.00000 -0.00000 -0.00001 2.61525 + R11 4.03817 -0.00000 0.00007 -0.00010 -0.00003 4.03814 + R12 2.04458 0.00000 -0.00002 0.00004 0.00001 2.04460 + R13 3.99150 -0.00001 -0.00006 0.00004 -0.00001 3.99149 + R14 8.54967 0.00000 -0.00019 0.00011 -0.00008 8.54959 + R15 2.40091 0.00000 -0.00001 0.00001 0.00000 2.40091 + R16 2.32801 -0.00000 -0.00001 0.00001 0.00000 2.32802 + 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-0.00000 -0.00011 0.00007 -0.00004 0.02056 + D124 -3.11040 -0.00000 -0.00016 0.00005 -0.00011 -3.11051 + D125 -3.11826 -0.00000 -0.00005 0.00003 -0.00001 -3.11828 + D126 0.03392 -0.00000 -0.00010 0.00001 -0.00009 0.03383 + D127 -0.01927 0.00000 0.00014 -0.00008 0.00005 -0.01921 + D128 3.11175 0.00000 0.00019 -0.00007 0.00013 3.11188 + D129 3.12071 0.00000 0.00004 -0.00003 0.00001 3.12072 + D130 -0.03146 0.00000 0.00010 -0.00001 0.00009 -0.03137 + D131 1.64694 -0.00000 -0.00005 -0.00057 -0.00062 1.64632 + D132 -2.54932 0.00000 0.00004 -0.00063 -0.00059 -2.54990 + D133 -0.44257 -0.00000 -0.00016 -0.00050 -0.00066 -0.44323 + D134 -1.48360 -0.00000 -0.00011 -0.00059 -0.00070 -1.48430 + D135 0.60332 0.00000 -0.00002 -0.00065 -0.00066 0.60266 + D136 2.71007 -0.00000 -0.00022 -0.00052 -0.00074 2.70933 + Item Value Threshold Converged? + Maximum Force 0.000011 0.000450 YES + RMS Force 0.000002 0.000300 YES + Maximum Displacement 0.003391 0.001800 NO + RMS Displacement 0.000499 0.001200 YES + Predicted change in Energy=-5.669590D-09 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.094982 -1.186734 2.477739 + 2 6 0 2.120838 -2.073109 2.784159 + 3 6 0 2.952926 -2.544615 1.778449 + 4 6 0 2.770600 -2.151640 0.452954 + 5 6 0 1.734765 -1.267320 0.184365 + 6 6 0 0.895390 -0.770890 1.166337 + 7 1 0 0.448123 -0.802310 3.258265 + 8 1 0 2.276880 -2.389640 3.809192 + 9 1 0 3.761598 -3.231505 1.999034 + 10 1 0 0.109330 -0.063936 0.936233 + 11 53 0 1.469842 -0.687956 -1.855358 + 12 6 0 3.678919 -2.681412 -0.648064 + 13 8 0 3.385245 -2.266986 -1.812620 + 14 8 0 4.596366 -3.445521 -0.344605 + 15 6 0 -0.110758 0.646624 -1.428729 + 16 6 0 -1.393416 0.307068 -1.258509 + 17 6 0 -2.373253 1.355803 -0.875407 + 18 6 0 -3.590838 1.496254 -1.545167 + 19 6 0 -2.067729 2.214056 0.181940 + 20 6 0 -4.480352 2.493927 -1.170484 + 21 1 0 -3.837874 0.829505 -2.364068 + 22 6 0 -2.963085 3.208530 0.558277 + 23 1 0 -1.131414 2.091854 0.716153 + 24 6 0 -4.170116 3.350667 -0.117030 + 25 1 0 -5.419562 2.602887 -1.701523 + 26 1 0 -2.717739 3.867734 1.383744 + 27 1 0 -4.870473 4.124559 0.177587 + 28 6 0 -4.567646 -1.805859 -0.713320 + 29 6 0 -3.287572 -1.468317 -0.289025 + 30 6 0 -3.039434 -1.252312 1.066332 + 31 6 0 -4.077605 -1.350133 1.980139 + 32 6 0 -5.372120 -1.688073 1.572462 + 33 6 0 -5.595916 -1.923396 0.216959 + 34 1 0 -4.769013 -1.968755 -1.766371 + 35 1 0 -2.040382 -1.001952 1.405379 + 36 1 0 -3.878002 -1.170019 3.032059 + 37 1 0 -6.591257 -2.190261 -0.123929 + 38 16 0 -1.970192 -1.361153 -1.490188 + 39 1 0 0.223676 1.682360 -1.388788 + 40 6 0 -6.489140 -1.775957 2.575658 + 41 1 0 -6.776626 -0.776935 2.919125 + 42 1 0 -7.373157 -2.250894 2.145356 + 43 1 0 -6.182898 -2.347423 3.455950 + 44 16 0 1.727146 3.796108 -1.311486 + 45 6 0 2.250700 2.943903 0.146831 + 46 6 0 3.381920 2.107950 0.157554 + 47 6 0 1.565410 3.072283 1.369392 + 48 6 0 3.815621 1.474560 1.317909 + 49 1 0 3.935939 1.959708 -0.764339 + 50 6 0 2.004600 2.437897 2.526428 + 51 1 0 0.676473 3.694432 1.411061 + 52 6 0 3.145993 1.633891 2.531472 + 53 1 0 4.696505 0.838617 1.274457 + 54 1 0 1.442728 2.571756 3.447810 + 55 6 0 3.639189 0.979452 3.795071 + 56 1 0 4.276354 1.661263 4.370184 + 57 1 0 2.808554 0.686578 4.443058 + 58 1 0 4.229213 0.086229 3.574757 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1264507 0.0719412 0.0651968 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.8448321729 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.7883514630 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.7792564113 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.97D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000071 0.000003 0.000030 Ang= 0.01 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72412707. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3074. + Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 4912 3813. + Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 3074. + Iteration 1 A^-1*A deviation from orthogonality is 8.81D-15 for 1384 1352. + Error on total polarization charges = 0.06421 + SCF Done: E(RwB97XD) = -8986.06388253 A.U. after 11 cycles + NFock= 11 Conv=0.34D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000001690 0.000001706 0.000001348 + 2 6 0.000000942 0.000000481 0.000000205 + 3 6 0.000001484 0.000001688 0.000000661 + 4 6 -0.000001292 -0.000001834 -0.000000478 + 5 6 0.000001176 -0.000000624 0.000000232 + 6 6 0.000000067 0.000003409 0.000000076 + 7 1 0.000001043 0.000000533 -0.000000131 + 8 1 0.000000822 0.000001247 0.000000336 + 9 1 0.000000141 0.000001087 0.000001511 + 10 1 0.000000669 -0.000003958 0.000003176 + 11 53 -0.000001006 0.000004869 -0.000000847 + 12 6 0.000001832 -0.000005694 0.000005697 + 13 8 -0.000002141 -0.000001252 0.000001077 + 14 8 -0.000002467 0.000002198 -0.000000365 + 15 6 -0.000000079 -0.000002250 0.000000536 + 16 6 -0.000002279 0.000001557 -0.000000639 + 17 6 -0.000001148 -0.000000703 0.000000875 + 18 6 -0.000001413 -0.000000959 -0.000000089 + 19 6 0.000001236 -0.000001934 -0.000004175 + 20 6 -0.000000562 -0.000001662 0.000000258 + 21 1 -0.000000937 -0.000001054 0.000000126 + 22 6 -0.000000950 -0.000000721 -0.000000293 + 23 1 -0.000001112 -0.000000691 -0.000000459 + 24 6 0.000000213 -0.000000565 -0.000001654 + 25 1 -0.000000603 -0.000000875 -0.000000433 + 26 1 0.000000308 -0.000000046 -0.000001715 + 27 1 -0.000000099 -0.000000382 -0.000001308 + 28 6 0.000002189 0.000001655 -0.000000099 + 29 6 -0.000001406 -0.000001608 0.000002519 + 30 6 0.000000478 0.000004479 0.000003114 + 31 6 0.000001608 0.000001392 0.000001224 + 32 6 -0.000001969 -0.000000747 0.000000775 + 33 6 -0.000000279 -0.000000273 0.000003252 + 34 1 -0.000000978 -0.000000360 0.000002672 + 35 1 -0.000000984 -0.000000142 -0.000000510 + 36 1 0.000001331 0.000000455 0.000001565 + 37 1 -0.000000122 -0.000000540 0.000003148 + 38 16 -0.000003317 -0.000002410 -0.000000686 + 39 1 0.000000300 -0.000003444 -0.000000116 + 40 6 0.000000696 -0.000000641 0.000002847 + 41 1 0.000001370 0.000002953 0.000001510 + 42 1 0.000002350 0.000002985 0.000001962 + 43 1 0.000001547 0.000003261 0.000002682 + 44 16 0.000001452 -0.000002018 -0.000005327 + 45 6 -0.000007319 0.000004291 -0.000001132 + 46 6 0.000000267 -0.000000736 -0.000002633 + 47 6 0.000003507 -0.000000434 -0.000001187 + 48 6 -0.000000242 -0.000002143 -0.000000446 + 49 1 -0.000001090 -0.000001520 -0.000002059 + 50 6 0.000000754 -0.000001965 -0.000000375 + 51 1 -0.000000183 0.000000039 -0.000002622 + 52 6 0.000000091 -0.000000213 -0.000003690 + 53 1 0.000000031 -0.000000809 -0.000001340 + 54 1 0.000000513 0.000000980 -0.000001910 + 55 6 0.000000974 0.000002491 -0.000001642 + 56 1 0.000001819 0.000000684 -0.000002435 + 57 1 0.000001984 0.000001524 -0.000000609 + 58 1 -0.000000909 -0.000000758 -0.000001982 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000007319 RMS 0.000001899 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000024518 RMS 0.000002446 + Search for a local minimum. + Step number 82 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 64 65 66 67 68 + 69 70 71 72 73 + 74 75 76 77 78 + 79 80 81 82 + DE= -5.86D-08 DEPred=-5.67D-09 R= 1.03D+01 + Trust test= 1.03D+01 RLast= 5.93D-03 DXMaxT set to 5.17D-02 + ITU= 0 -1 0 0 1 1 -1 -1 1 -1 -1 0 -1 1 -1 1 1 -1 1 1 + ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 + ITU= -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 + ITU= 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 + ITU= 0 0 + Eigenvalues --- 0.00011 0.00023 0.00324 0.00550 0.00692 + Eigenvalues --- 0.00789 0.01074 0.01198 0.01386 0.01524 + Eigenvalues --- 0.01636 0.01671 0.01740 0.01747 0.01775 + Eigenvalues --- 0.01787 0.01805 0.01841 0.01863 0.01877 + Eigenvalues --- 0.02010 0.02083 0.02107 0.02175 0.02230 + Eigenvalues --- 0.02266 0.02308 0.02373 0.02387 0.02432 + Eigenvalues --- 0.02518 0.02541 0.02569 0.02591 0.02622 + Eigenvalues --- 0.02672 0.02726 0.02774 0.02863 0.02898 + Eigenvalues --- 0.02931 0.02948 0.02958 0.03043 0.03262 + Eigenvalues --- 0.03558 0.04067 0.04712 0.04930 0.05582 + Eigenvalues --- 0.05696 0.05792 0.06002 0.07142 0.08917 + Eigenvalues --- 0.10220 0.10328 0.10744 0.11131 0.11259 + Eigenvalues --- 0.11331 0.11360 0.11399 0.11578 0.11780 + Eigenvalues --- 0.11784 0.11921 0.12061 0.12171 0.12189 + Eigenvalues --- 0.12215 0.12322 0.12500 0.12568 0.12612 + Eigenvalues --- 0.12695 0.12853 0.13870 0.14311 0.14449 + Eigenvalues --- 0.14517 0.14805 0.14989 0.16247 0.17027 + Eigenvalues --- 0.17142 0.17514 0.18059 0.18081 0.18299 + Eigenvalues --- 0.19104 0.19178 0.19283 0.19383 0.19431 + Eigenvalues --- 0.19501 0.19526 0.19660 0.20192 0.20461 + Eigenvalues --- 0.21550 0.22306 0.22534 0.23591 0.24195 + Eigenvalues --- 0.25835 0.26867 0.27207 0.28475 0.28883 + Eigenvalues --- 0.29835 0.31082 0.32031 0.32455 0.33255 + Eigenvalues --- 0.33563 0.33826 0.34167 0.34302 0.34473 + Eigenvalues --- 0.34634 0.34677 0.35562 0.35720 0.35760 + Eigenvalues --- 0.35836 0.35989 0.36008 0.36016 0.36038 + Eigenvalues --- 0.36094 0.36144 0.36205 0.36254 0.36281 + Eigenvalues --- 0.36327 0.36530 0.36691 0.37205 0.37614 + Eigenvalues --- 0.39111 0.40626 0.41289 0.42072 0.42276 + Eigenvalues --- 0.42506 0.42672 0.43326 0.43655 0.44455 + Eigenvalues --- 0.46981 0.47143 0.47507 0.47809 0.47904 + Eigenvalues --- 0.48041 0.48346 0.48541 0.50746 0.51367 + Eigenvalues --- 0.51684 0.51843 0.56928 0.61639 0.73930 + Eigenvalues --- 0.78974 0.99183 1.24176 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 + RFO step: Lambda=-1.51265890D-08. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + RFO-DIIS uses 3 points instead of 10 + EnCoef did 88 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.00844 0.00000 0.00062 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Maximum Displacement 0.058500 0.001800 NO + RMS Displacement 0.009119 0.001200 NO + Predicted change in Energy=-4.041831D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.098348 -1.196074 2.477062 + 2 6 0 2.129232 -2.077187 2.781572 + 3 6 0 2.962610 -2.543484 1.774301 + 4 6 0 2.777370 -2.149218 0.449650 + 5 6 0 1.737795 -1.268562 0.183435 + 6 6 0 0.896257 -0.778638 1.166498 + 7 1 0 0.449617 -0.816788 3.258561 + 8 1 0 2.287685 -2.394450 3.806028 + 9 1 0 3.774357 -3.227354 1.993045 + 10 1 0 0.105902 -0.075985 0.937880 + 11 53 0 1.470554 -0.683963 -1.854458 + 12 6 0 3.685080 -2.674633 -0.653833 + 13 8 0 3.387010 -2.260216 -1.817346 + 14 8 0 4.605855 -3.435966 -0.353433 + 15 6 0 -0.110744 0.649136 -1.425237 + 16 6 0 -1.393431 0.308939 -1.257203 + 17 6 0 -2.373878 1.356474 -0.872097 + 18 6 0 -3.589273 1.501539 -1.544799 + 19 6 0 -2.070602 2.209288 0.190195 + 20 6 0 -4.478720 2.498548 -1.168031 + 21 1 0 -3.834711 0.839060 -2.367646 + 22 6 0 -2.965846 3.203054 0.568659 + 23 1 0 -1.135905 2.083298 0.726395 + 24 6 0 -4.170679 3.349875 -0.109562 + 25 1 0 -5.416199 2.611130 -1.701372 + 26 1 0 -2.722233 3.858043 1.397983 + 27 1 0 -4.871005 4.123215 0.186568 + 28 6 0 -4.568347 -1.799274 -0.718960 + 29 6 0 -3.286819 -1.469668 -0.293117 + 30 6 0 -3.036827 -1.265440 1.063942 + 31 6 0 -4.074489 -1.367756 1.977715 + 32 6 0 -5.370588 -1.697864 1.568281 + 33 6 0 -5.596417 -1.920697 0.211181 + 34 1 0 -4.771156 -1.953178 -1.773061 + 35 1 0 -2.036789 -1.020732 1.404589 + 36 1 0 -3.873542 -1.197201 3.030972 + 37 1 0 -6.592934 -2.181198 -0.131106 + 38 16 0 -1.969658 -1.358577 -1.494157 + 39 1 0 0.222754 1.685058 -1.381244 + 40 6 0 -6.486786 -1.788764 2.572045 + 41 1 0 -6.751045 -0.793173 2.943296 + 42 1 0 -7.382049 -2.232379 2.131918 + 43 1 0 -6.190739 -2.389805 3.435994 + 44 16 0 1.719206 3.799215 -1.306852 + 45 6 0 2.243780 2.945457 0.150332 + 46 6 0 3.374083 2.108422 0.158971 + 47 6 0 1.559839 3.073404 1.373681 + 48 6 0 3.808885 1.474147 1.318436 + 49 1 0 3.926323 1.959553 -0.763854 + 50 6 0 1.999724 2.437733 2.529657 + 51 1 0 0.671543 3.696356 1.416716 + 52 6 0 3.140617 1.632887 2.532751 + 53 1 0 4.689302 0.837727 1.273557 + 54 1 0 1.438895 2.571209 3.451747 + 55 6 0 3.633361 0.975957 3.795179 + 56 1 0 4.263133 1.659373 4.376409 + 57 1 0 2.801971 0.674008 4.438042 + 58 1 0 4.230569 0.087903 3.572991 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1264722 0.0719559 0.0652054 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5056.1947041515 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5056.1382156509 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5056.1291201500 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.91D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999999 -0.001066 0.000002 -0.000522 Ang= -0.14 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72471675. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 4910. + Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 2623 928. + Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 4910. + Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1383 1351. + Error on total polarization charges = 0.06420 + SCF Done: E(RwB97XD) = -8986.06387695 A.U. after 13 cycles + NFock= 13 Conv=0.37D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000033629 0.000057407 0.000014752 + 2 6 -0.000018287 -0.000131076 -0.000092484 + 3 6 -0.000003793 0.000039256 0.000069294 + 4 6 -0.000044179 0.000009675 -0.000078681 + 5 6 -0.000037160 -0.000010237 -0.000066488 + 6 6 -0.000069267 0.000132376 0.000133966 + 7 1 0.000002449 0.000005923 -0.000012995 + 8 1 -0.000006143 0.000002165 -0.000016548 + 9 1 0.000003563 0.000010434 0.000002698 + 10 1 0.000065269 0.000031688 -0.000014207 + 11 53 -0.000040632 0.000022853 -0.000098459 + 12 6 0.000056728 -0.000054551 -0.000002198 + 13 8 0.000056778 -0.000070393 0.000038528 + 14 8 -0.000019416 0.000044097 -0.000002349 + 15 6 0.000084495 0.000026218 0.000163129 + 16 6 -0.000089039 0.000003957 0.000003484 + 17 6 0.000026595 -0.000024453 0.000006241 + 18 6 -0.000030583 -0.000017317 -0.000005767 + 19 6 0.000053922 0.000008486 0.000033155 + 20 6 0.000000513 -0.000033836 0.000002873 + 21 1 0.000004251 -0.000017249 0.000006680 + 22 6 -0.000018917 0.000008822 0.000006115 + 23 1 0.000003468 0.000028101 -0.000003890 + 24 6 0.000002213 -0.000012444 -0.000018666 + 25 1 0.000000227 0.000001186 -0.000000577 + 26 1 0.000009394 -0.000006235 -0.000001452 + 27 1 0.000002776 0.000001081 0.000002266 + 28 6 -0.000024583 -0.000033332 0.000017613 + 29 6 0.000022111 -0.000010978 0.000082064 + 30 6 0.000021199 -0.000024150 -0.000012030 + 31 6 -0.000016949 -0.000010850 -0.000013784 + 32 6 0.000074084 0.000164789 0.000003981 + 33 6 -0.000014835 -0.000076741 -0.000018339 + 34 1 0.000004470 0.000006765 -0.000013321 + 35 1 -0.000103823 -0.000020523 -0.000062511 + 36 1 0.000015576 0.000029657 -0.000000142 + 37 1 -0.000007003 0.000031106 -0.000008380 + 38 16 -0.000086728 -0.000011847 -0.000016392 + 39 1 0.000031125 -0.000085169 -0.000063341 + 40 6 0.000069488 0.000173619 -0.000007193 + 41 1 -0.000032699 -0.000083728 -0.000007649 + 42 1 -0.000040337 -0.000063461 0.000035275 + 43 1 -0.000026020 -0.000069798 0.000019229 + 44 16 0.000040460 0.000014411 0.000037429 + 45 6 -0.000036410 0.000018823 -0.000090862 + 46 6 0.000037688 0.000007075 0.000000274 + 47 6 0.000026436 0.000032673 -0.000006702 + 48 6 -0.000019641 -0.000019674 0.000022820 + 49 1 0.000037542 0.000022405 -0.000018432 + 50 6 -0.000012820 -0.000031007 0.000004972 + 51 1 -0.000010156 -0.000000148 0.000005021 + 52 6 -0.000042204 -0.000015054 0.000011412 + 53 1 -0.000003603 -0.000029670 -0.000000608 + 54 1 0.000001020 -0.000010428 -0.000004907 + 55 6 0.000025762 -0.000033437 0.000018311 + 56 1 0.000023601 0.000018092 0.000000761 + 57 1 0.000011171 -0.000016476 0.000009182 + 58 1 0.000007224 0.000071123 0.000007828 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000173619 RMS 0.000045312 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000302124 RMS 0.000053292 + Search for a local minimum. + Step number 83 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 65 66 67 68 69 + 70 71 72 73 74 + 75 76 77 78 79 + 80 81 82 83 + DE= 5.57D-06 DEPred=-4.04D-06 R=-1.38D+00 + Trust test=-1.38D+00 RLast= 7.07D-02 DXMaxT set to 5.00D-02 + ITU= -1 0 -1 0 0 1 1 -1 -1 1 -1 -1 0 -1 1 -1 1 1 -1 1 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 -1 1 0 + ITU= 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 + ITU= 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 + ITU= 0 0 0 + Eigenvalues --- 0.00012 0.00063 0.00330 0.00507 0.00646 + Eigenvalues --- 0.00815 0.00945 0.01233 0.01342 0.01487 + Eigenvalues --- 0.01591 0.01636 0.01727 0.01758 0.01774 + Eigenvalues --- 0.01785 0.01803 0.01842 0.01867 0.01874 + Eigenvalues --- 0.02008 0.02085 0.02102 0.02155 0.02218 + Eigenvalues --- 0.02255 0.02286 0.02374 0.02391 0.02439 + Eigenvalues --- 0.02495 0.02530 0.02573 0.02590 0.02625 + Eigenvalues --- 0.02637 0.02666 0.02727 0.02782 0.02864 + Eigenvalues --- 0.02909 0.02936 0.02976 0.03016 0.03198 + Eigenvalues --- 0.03345 0.04032 0.04343 0.05073 0.05579 + Eigenvalues --- 0.05619 0.05762 0.05934 0.06986 0.08475 + Eigenvalues --- 0.10245 0.10325 0.10745 0.11132 0.11227 + Eigenvalues --- 0.11333 0.11371 0.11405 0.11581 0.11774 + Eigenvalues --- 0.11782 0.11921 0.12058 0.12174 0.12189 + Eigenvalues --- 0.12215 0.12334 0.12494 0.12571 0.12600 + Eigenvalues --- 0.12673 0.12831 0.13904 0.14330 0.14444 + Eigenvalues --- 0.14528 0.14744 0.15178 0.16198 0.16986 + Eigenvalues --- 0.17152 0.17496 0.17920 0.18088 0.18870 + Eigenvalues --- 0.19125 0.19190 0.19365 0.19405 0.19435 + Eigenvalues --- 0.19525 0.19623 0.19739 0.20136 0.21151 + Eigenvalues --- 0.21548 0.22187 0.22562 0.23915 0.24144 + Eigenvalues --- 0.25801 0.26848 0.27235 0.28576 0.28878 + Eigenvalues --- 0.29758 0.31643 0.32191 0.32510 0.33329 + Eigenvalues --- 0.33598 0.33851 0.34155 0.34309 0.34452 + Eigenvalues --- 0.34625 0.34666 0.35547 0.35717 0.35765 + Eigenvalues --- 0.35838 0.36005 0.36013 0.36022 0.36066 + Eigenvalues --- 0.36104 0.36162 0.36231 0.36256 0.36296 + Eigenvalues --- 0.36336 0.36590 0.36690 0.37101 0.37559 + Eigenvalues --- 0.39034 0.40425 0.41376 0.42015 0.42321 + Eigenvalues --- 0.42518 0.42637 0.43048 0.43836 0.45587 + Eigenvalues --- 0.47014 0.47134 0.47657 0.47802 0.47925 + Eigenvalues --- 0.48044 0.48358 0.48666 0.50735 0.51544 + Eigenvalues --- 0.51749 0.51856 0.57669 0.61537 0.72701 + Eigenvalues --- 0.78773 0.96053 1.30494 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 + RFO step: Lambda=-7.40646079D-06. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + RFO-DIIS uses 3 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 18 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.13126 0.50138 0.00000 0.36736 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00784832 RMS(Int)= 0.00007329 + Iteration 2 RMS(Cart)= 0.00007657 RMS(Int)= 0.00000002 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 + Variable 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2.52790 + R18 2.05823 -0.00003 -0.00007 0.00000 -0.00007 2.05816 + R19 2.80732 -0.00007 -0.00012 0.00000 -0.00012 2.80719 + R20 3.36392 0.00011 0.00023 0.00000 0.00023 3.36416 + R21 2.63937 -0.00002 0.00004 0.00000 0.00004 2.63941 + R22 2.63732 0.00005 0.00011 0.00000 0.00011 2.63743 + R23 2.62332 -0.00003 -0.00007 0.00000 -0.00007 2.62324 + R24 2.04946 0.00000 -0.00001 0.00000 -0.00001 2.04945 + R25 2.62683 -0.00000 0.00000 0.00000 0.00000 2.62683 + R26 2.05019 -0.00001 -0.00003 0.00000 -0.00003 2.05016 + R27 2.63209 0.00001 0.00001 0.00000 0.00001 2.63209 + R28 2.04928 0.00000 -0.00000 0.00000 -0.00000 2.04928 + R29 2.62744 0.00001 0.00000 0.00000 0.00000 2.62744 + R30 2.04940 0.00000 0.00000 0.00000 0.00000 2.04941 + R31 2.04946 0.00000 0.00000 0.00000 0.00000 2.04947 + R32 2.62685 0.00002 0.00014 0.00000 0.00014 2.62699 + R33 2.62993 0.00001 -0.00014 0.00000 -0.00014 2.62979 + R34 2.04924 0.00001 0.00004 0.00000 0.00004 2.04928 + R35 2.63602 -0.00011 -0.00033 0.00000 -0.00033 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0.00120 0.03371 + D127 -0.01920 -0.00003 -0.00006 0.00000 -0.00006 -0.01926 + D128 3.11310 -0.00006 -0.00115 0.00000 -0.00115 3.11195 + D129 3.12076 -0.00000 -0.00005 0.00000 -0.00005 3.12071 + D130 -0.03012 -0.00003 -0.00114 0.00000 -0.00114 -0.03126 + D131 1.65724 -0.00001 -0.00940 0.00000 -0.00940 1.64784 + D132 -2.53900 -0.00001 -0.00942 0.00000 -0.00942 -2.54842 + D133 -0.43266 0.00000 -0.00906 0.00000 -0.00906 -0.44172 + D134 -1.47464 0.00002 -0.00826 0.00000 -0.00826 -1.48290 + D135 0.61230 0.00002 -0.00828 0.00000 -0.00828 0.60402 + D136 2.71864 0.00004 -0.00792 0.00000 -0.00792 2.71072 + Item Value Threshold Converged? + Maximum Force 0.000302 0.000450 YES + RMS Force 0.000053 0.000300 YES + Maximum Displacement 0.048697 0.001800 NO + RMS Displacement 0.007851 0.001200 NO + Predicted change in Energy=-3.653189D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.095412 -1.188174 2.477613 + 2 6 0 2.121898 -2.073917 2.783730 + 3 6 0 2.954193 -2.544646 1.777803 + 4 6 0 2.771543 -2.151364 0.452450 + 5 6 0 1.735239 -1.267486 0.184221 + 6 6 0 0.895560 -0.771979 1.166359 + 7 1 0 0.448288 -0.804486 3.258283 + 8 1 0 2.278211 -2.390650 3.808662 + 9 1 0 3.763249 -3.231173 1.998116 + 10 1 0 0.108963 -0.065541 0.936496 + 11 53 0 1.470048 -0.687284 -1.855224 + 12 6 0 3.679820 -2.680452 -0.648919 + 13 8 0 3.385609 -2.265900 -1.813304 + 14 8 0 4.597694 -3.444229 -0.345905 + 15 6 0 -0.110730 0.647021 -1.428266 + 16 6 0 -1.393369 0.307300 -1.258305 + 17 6 0 -2.373350 1.355833 -0.874988 + 18 6 0 -3.590659 1.496789 -1.545139 + 19 6 0 -2.068167 2.213433 0.182973 + 20 6 0 -4.480223 2.494334 -1.170212 + 21 1 0 -3.837446 0.830558 -2.364538 + 22 6 0 -2.963573 3.207763 0.559569 + 23 1 0 -1.132061 2.090797 0.717457 + 24 6 0 -4.170325 3.350419 -0.116126 + 25 1 0 -5.419212 2.603699 -1.701559 + 26 1 0 -2.718494 3.866452 1.385525 + 27 1 0 -4.870725 4.124205 0.178665 + 28 6 0 -4.567534 -1.805354 -0.714060 + 29 6 0 -3.287375 -1.468560 -0.289489 + 30 6 0 -3.039175 -1.253759 1.066084 + 31 6 0 -4.077357 -1.352162 1.979789 + 32 6 0 -5.371985 -1.689390 1.571808 + 33 6 0 -5.595862 -1.923395 0.216119 + 34 1 0 -4.768955 -1.967300 -1.767244 + 35 1 0 -2.040077 -1.003870 1.405396 + 36 1 0 -3.877729 -1.173024 3.031872 + 37 1 0 -6.591279 -2.189643 -0.125016 + 38 16 0 -1.969963 -1.360881 -1.490567 + 39 1 0 0.223523 1.682804 -1.387814 + 40 6 0 -6.488941 -1.777774 2.575022 + 41 1 0 -6.772626 -0.779263 2.923127 + 42 1 0 -7.374817 -2.247589 2.142959 + 43 1 0 -6.184401 -2.354239 3.452651 + 44 16 0 1.725658 3.796746 -1.310582 + 45 6 0 2.249505 2.944192 0.147444 + 46 6 0 3.380649 2.108149 0.157690 + 47 6 0 1.564516 3.072356 1.370193 + 48 6 0 3.814668 1.474576 1.317824 + 49 1 0 3.934343 1.959947 -0.764400 + 50 6 0 2.003966 2.437723 2.526988 + 51 1 0 0.675627 3.694548 1.412205 + 52 6 0 3.145358 1.633702 2.531583 + 53 1 0 4.695530 0.838634 1.274034 + 54 1 0 1.442328 2.571421 3.448537 + 55 6 0 3.638757 0.978933 3.794923 + 56 1 0 4.274881 1.661061 4.370803 + 57 1 0 2.808160 0.684676 4.442334 + 58 1 0 4.229910 0.086536 3.574257 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1264550 0.0719435 0.0651973 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.8977662925 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.8412848864 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.8321896584 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.96D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999999 0.000910 -0.000000 0.000439 Ang= 0.12 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72530667. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 4914. + Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 4903 54. + Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 4914. + Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1385 1353. + Error on total polarization charges = 0.06421 + SCF Done: E(RwB97XD) = -8986.06388226 A.U. after 13 cycles + NFock= 13 Conv=0.34D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000007069 0.000008031 0.000004381 + 2 6 -0.000001253 -0.000015825 -0.000011456 + 3 6 0.000001149 0.000006129 0.000009637 + 4 6 -0.000006885 -0.000001883 -0.000012195 + 5 6 -0.000006671 0.000001979 -0.000007393 + 6 6 -0.000011219 0.000019831 0.000015402 + 7 1 0.000001215 0.000001386 -0.000001712 + 8 1 -0.000000373 0.000001114 -0.000001661 + 9 1 0.000000796 0.000002069 0.000000954 + 10 1 0.000008585 0.000001671 -0.000000385 + 11 53 -0.000008752 0.000009244 -0.000015506 + 12 6 0.000010167 -0.000012772 0.000007227 + 13 8 0.000006662 -0.000011945 0.000006817 + 14 8 -0.000005950 0.000008877 -0.000001968 + 15 6 0.000011354 -0.000002077 0.000024942 + 16 6 -0.000011852 0.000001724 -0.000000430 + 17 6 0.000003019 -0.000003514 0.000000796 + 18 6 -0.000004399 -0.000003118 -0.000000754 + 19 6 0.000006190 -0.000001112 0.000003222 + 20 6 -0.000000544 -0.000005348 -0.000000125 + 21 1 -0.000000451 -0.000003284 0.000001418 + 22 6 -0.000002436 0.000001518 -0.000000485 + 23 1 0.000000113 0.000003344 -0.000001019 + 24 6 -0.000000054 -0.000002402 -0.000003250 + 25 1 -0.000000621 -0.000000768 -0.000000280 + 26 1 0.000001463 -0.000000780 -0.000001801 + 27 1 0.000000260 -0.000000200 -0.000000775 + 28 6 -0.000003424 -0.000003765 0.000003585 + 29 6 0.000002201 0.000001045 0.000011540 + 30 6 0.000003129 -0.000002020 -0.000001630 + 31 6 -0.000001793 0.000002052 -0.000000597 + 32 6 0.000009521 0.000017649 0.000003733 + 33 6 -0.000002635 -0.000008247 -0.000000917 + 34 1 -0.000000432 0.000000436 0.000000772 + 35 1 -0.000013281 -0.000003581 -0.000008708 + 36 1 0.000002966 0.000003906 0.000001367 + 37 1 -0.000000987 0.000003021 0.000001926 + 38 16 -0.000011787 -0.000005040 -0.000001491 + 39 1 0.000002826 -0.000014396 -0.000009241 + 40 6 0.000008646 0.000021879 -0.000000050 + 41 1 -0.000003428 -0.000008250 0.000000233 + 42 1 -0.000003011 -0.000005488 0.000007184 + 43 1 -0.000001115 -0.000005611 0.000004470 + 44 16 0.000006397 0.000000838 -0.000000293 + 45 6 -0.000008554 0.000004813 -0.000012670 + 46 6 0.000005350 0.000001956 -0.000003738 + 47 6 0.000005132 0.000002243 0.000000498 + 48 6 -0.000002207 -0.000003098 0.000003863 + 49 1 0.000003609 0.000001601 -0.000003439 + 50 6 0.000000116 -0.000003658 -0.000000432 + 51 1 -0.000001195 0.000000206 -0.000002310 + 52 6 -0.000003863 -0.000007398 -0.000005118 + 53 1 -0.000000477 -0.000004248 -0.000001358 + 54 1 0.000000512 -0.000000238 -0.000001958 + 55 6 0.000004567 0.000001296 0.000003102 + 56 1 0.000004143 0.000002981 -0.000001229 + 57 1 0.000004698 -0.000000013 0.000001602 + 58 1 -0.000002210 0.000007240 -0.000002298 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000024942 RMS 0.000006309 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000044338 RMS 0.000007629 + Search for a local minimum. + Step number 84 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 65 66 67 68 69 + 70 71 72 73 74 + 75 76 77 78 79 + 80 81 82 83 84 + DE= -5.30D-06 DEPred=-3.65D-06 R= 1.45D+00 + TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 8.4090D-02 1.7461D-01 + Trust test= 1.45D+00 RLast= 5.82D-02 DXMaxT set to 8.41D-02 + ITU= 1 -1 0 -1 0 0 1 1 -1 -1 1 -1 -1 0 -1 1 -1 1 1 -1 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 -1 1 + ITU= 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 + ITU= 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 + ITU= 1 0 0 0 + Eigenvalues --- 0.00010 0.00024 0.00317 0.00475 0.00700 + Eigenvalues --- 0.00853 0.01052 0.01253 0.01404 0.01470 + Eigenvalues --- 0.01558 0.01633 0.01725 0.01765 0.01777 + Eigenvalues --- 0.01783 0.01803 0.01842 0.01865 0.01875 + Eigenvalues --- 0.02013 0.02082 0.02101 0.02179 0.02216 + Eigenvalues --- 0.02271 0.02291 0.02375 0.02393 0.02434 + Eigenvalues --- 0.02516 0.02534 0.02571 0.02592 0.02625 + Eigenvalues --- 0.02655 0.02732 0.02771 0.02853 0.02904 + Eigenvalues --- 0.02924 0.02945 0.02980 0.03068 0.03163 + Eigenvalues --- 0.03441 0.04017 0.04592 0.04875 0.05589 + Eigenvalues --- 0.05676 0.05805 0.05873 0.07272 0.08566 + Eigenvalues --- 0.10273 0.10325 0.10744 0.11123 0.11231 + Eigenvalues --- 0.11332 0.11370 0.11405 0.11582 0.11775 + Eigenvalues --- 0.11784 0.11918 0.12062 0.12175 0.12190 + Eigenvalues --- 0.12210 0.12310 0.12484 0.12571 0.12599 + Eigenvalues --- 0.12676 0.12923 0.13825 0.14278 0.14427 + Eigenvalues --- 0.14532 0.14780 0.15151 0.16352 0.16987 + Eigenvalues --- 0.17163 0.17458 0.17991 0.18093 0.18872 + Eigenvalues --- 0.19118 0.19190 0.19362 0.19405 0.19444 + Eigenvalues --- 0.19524 0.19623 0.19753 0.20037 0.21081 + Eigenvalues --- 0.21476 0.22190 0.22815 0.23706 0.24036 + Eigenvalues --- 0.25728 0.26952 0.27245 0.28486 0.28862 + Eigenvalues --- 0.29736 0.31613 0.32086 0.32476 0.33377 + Eigenvalues --- 0.33599 0.33847 0.34152 0.34385 0.34509 + Eigenvalues --- 0.34621 0.34704 0.35547 0.35717 0.35764 + Eigenvalues --- 0.35837 0.36008 0.36012 0.36022 0.36067 + Eigenvalues --- 0.36103 0.36156 0.36246 0.36257 0.36301 + Eigenvalues --- 0.36336 0.36580 0.36683 0.37121 0.37586 + Eigenvalues --- 0.38869 0.40372 0.41388 0.41964 0.42326 + Eigenvalues --- 0.42451 0.42662 0.42947 0.43680 0.45460 + Eigenvalues --- 0.46963 0.47107 0.47621 0.47802 0.47912 + Eigenvalues --- 0.48047 0.48253 0.48439 0.50712 0.51562 + Eigenvalues --- 0.51748 0.51835 0.58159 0.61509 0.73182 + Eigenvalues --- 0.78870 0.96953 1.24642 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 + RFO step: Lambda=-2.46506668D-07. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.65464 0.00000 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.34536 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00081409 RMS(Int)= 0.00000092 + Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62660 0.00000 0.00000 0.00000 0.00000 2.62660 + R2 2.62702 -0.00000 -0.00001 0.00000 -0.00001 2.62701 + R3 2.04879 -0.00000 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-0.00001 3.12070 + D130 -0.03126 -0.00000 -0.00023 0.00000 -0.00023 -0.03150 + D131 1.64784 -0.00000 0.00034 0.00000 0.00034 1.64818 + D132 -2.54842 -0.00000 0.00026 0.00000 0.00026 -2.54815 + D133 -0.44172 -0.00000 0.00043 0.00000 0.00043 -0.44129 + D134 -1.48290 0.00000 0.00057 0.00000 0.00057 -1.48233 + D135 0.60402 0.00000 0.00050 0.00000 0.00050 0.60452 + D136 2.71072 0.00000 0.00066 0.00000 0.00066 2.71138 + Item Value Threshold Converged? + Maximum Force 0.000044 0.000450 YES + RMS Force 0.000008 0.000300 YES + Maximum Displacement 0.005905 0.001800 NO + RMS Displacement 0.000814 0.001200 YES + Predicted change in Energy=-3.196276D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.095447 -1.188382 2.477688 + 2 6 0 2.121762 -2.074386 2.783634 + 3 6 0 2.953948 -2.545108 1.777623 + 4 6 0 2.771322 -2.151631 0.452320 + 5 6 0 1.735123 -1.267585 0.184244 + 6 6 0 0.895596 -0.772013 1.166494 + 7 1 0 0.448450 -0.804649 3.258438 + 8 1 0 2.278050 -2.391297 3.808514 + 9 1 0 3.762913 -3.231776 1.997828 + 10 1 0 0.109138 -0.065386 0.936763 + 11 53 0 1.469801 -0.687178 -1.855129 + 12 6 0 3.679568 -2.680649 -0.649117 + 13 8 0 3.385399 -2.265918 -1.813447 + 14 8 0 4.597382 -3.444528 -0.346191 + 15 6 0 -0.110852 0.647152 -1.427839 + 16 6 0 -1.393555 0.307539 -1.258091 + 17 6 0 -2.373429 1.356099 -0.874586 + 18 6 0 -3.590825 1.497131 -1.544568 + 19 6 0 -2.068076 2.213635 0.183381 + 20 6 0 -4.480305 2.494682 -1.169469 + 21 1 0 -3.837741 0.830954 -2.363972 + 22 6 0 -2.963407 3.207965 0.560153 + 23 1 0 -1.131914 2.090942 0.717750 + 24 6 0 -4.170241 3.350701 -0.115379 + 25 1 0 -5.419361 2.604111 -1.700684 + 26 1 0 -2.718198 3.866592 1.386121 + 27 1 0 -4.870578 4.124489 0.179554 + 28 6 0 -4.567807 -1.805300 -0.714112 + 29 6 0 -3.287625 -1.468416 -0.289652 + 30 6 0 -3.039307 -1.253630 1.065888 + 31 6 0 -4.077403 -1.352119 1.979699 + 32 6 0 -5.372037 -1.689428 1.571840 + 33 6 0 -5.596019 -1.923465 0.216161 + 34 1 0 -4.769313 -1.967225 -1.767284 + 35 1 0 -2.040184 -1.003717 1.405097 + 36 1 0 -3.877676 -1.172988 3.031764 + 37 1 0 -6.591450 -2.189795 -0.124874 + 38 16 0 -1.970398 -1.360490 -1.490908 + 39 1 0 0.223533 1.682882 -1.387235 + 40 6 0 -6.488950 -1.777905 2.575097 + 41 1 0 -6.774806 -0.779218 2.920904 + 42 1 0 -7.373788 -2.250517 2.143940 + 43 1 0 -6.183357 -2.351794 3.454041 + 44 16 0 1.725372 3.796654 -1.310522 + 45 6 0 2.249655 2.943965 0.147268 + 46 6 0 3.380780 2.107873 0.157046 + 47 6 0 1.565137 3.072079 1.370279 + 48 6 0 3.815261 1.474298 1.316997 + 49 1 0 3.934098 1.959675 -0.765272 + 50 6 0 2.005049 2.437427 2.526901 + 51 1 0 0.676268 3.694274 1.412666 + 52 6 0 3.146461 1.633451 2.531043 + 53 1 0 4.696119 0.838372 1.272858 + 54 1 0 1.443792 2.571137 3.448679 + 55 6 0 3.640629 0.978958 3.794223 + 56 1 0 4.276583 1.661485 4.369821 + 57 1 0 2.810449 0.684322 4.441998 + 58 1 0 4.232254 0.086914 3.573428 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1264600 0.0719421 0.0651937 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.8754524144 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.8189747182 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.8098791050 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.96D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000028 -0.000044 0.000026 Ang= -0.01 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72501168. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 201. + Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 2511 614. + Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 201. + Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3679 1352. + Error on total polarization charges = 0.06421 + SCF Done: E(RwB97XD) = -8986.06388227 A.U. after 10 cycles + NFock= 10 Conv=0.89D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000007587 0.000006025 0.000005232 + 2 6 0.000003268 -0.000008241 -0.000005768 + 3 6 0.000002542 0.000003698 0.000004780 + 4 6 -0.000005547 -0.000001243 -0.000007467 + 5 6 -0.000006252 0.000005034 -0.000004245 + 6 6 -0.000005892 0.000012221 0.000010467 + 7 1 0.000000613 0.000001688 -0.000000611 + 8 1 0.000000315 0.000001223 -0.000000713 + 9 1 0.000000669 0.000000956 0.000000734 + 10 1 0.000003040 0.000004015 -0.000002540 + 11 53 -0.000006278 0.000002235 -0.000008443 + 12 6 0.000004069 -0.000007303 0.000003262 + 13 8 0.000003509 -0.000007735 0.000005650 + 14 8 -0.000003604 0.000005083 0.000000377 + 15 6 0.000001553 -0.000009113 0.000013242 + 16 6 -0.000007593 -0.000000291 -0.000000522 + 17 6 0.000002512 -0.000002750 0.000000413 + 18 6 -0.000002840 -0.000001717 -0.000000629 + 19 6 0.000002717 -0.000001294 0.000003081 + 20 6 -0.000000949 -0.000003741 -0.000000980 + 21 1 -0.000000496 -0.000002641 0.000001614 + 22 6 -0.000000985 0.000001691 -0.000001384 + 23 1 0.000000520 0.000002553 -0.000000967 + 24 6 -0.000000111 -0.000002082 -0.000001610 + 25 1 -0.000000695 -0.000001173 -0.000000342 + 26 1 0.000001040 -0.000000166 -0.000002064 + 27 1 -0.000000049 -0.000000313 -0.000001026 + 28 6 -0.000003298 -0.000003219 0.000003652 + 29 6 0.000000352 0.000004905 0.000006049 + 30 6 0.000001487 -0.000003344 -0.000001547 + 31 6 0.000000071 0.000004262 -0.000000718 + 32 6 0.000005402 0.000006520 0.000004172 + 33 6 -0.000002041 -0.000001843 0.000000058 + 34 1 -0.000000898 0.000000148 0.000001615 + 35 1 -0.000010112 -0.000002036 -0.000006890 + 36 1 0.000002335 0.000002159 0.000001594 + 37 1 -0.000000713 0.000000722 0.000002448 + 38 16 -0.000002034 -0.000005871 0.000002053 + 39 1 0.000001177 -0.000008674 -0.000005879 + 40 6 0.000004543 0.000010589 0.000002774 + 41 1 -0.000001201 -0.000002216 0.000000869 + 42 1 -0.000000181 -0.000001262 0.000004704 + 43 1 -0.000000044 -0.000001228 0.000003052 + 44 16 0.000005761 0.000003320 0.000000474 + 45 6 0.000000065 -0.000003923 -0.000013109 + 46 6 0.000000625 0.000008373 -0.000006515 + 47 6 0.000001551 0.000000922 0.000005900 + 48 6 -0.000002476 -0.000001824 0.000005905 + 49 1 0.000003297 0.000001315 -0.000002552 + 50 6 -0.000003203 0.000003561 -0.000002527 + 51 1 -0.000000961 0.000000190 -0.000002480 + 52 6 0.000009225 -0.000016048 -0.000012603 + 53 1 -0.000000970 -0.000002628 -0.000001420 + 54 1 0.000000498 0.000000740 -0.000001636 + 55 6 0.000001683 0.000007735 0.000008696 + 56 1 0.000003836 0.000002961 0.000000080 + 57 1 -0.000000332 -0.000003966 -0.000001060 + 58 1 -0.000006107 0.000003039 -0.000004705 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000016048 RMS 0.000004498 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000045154 RMS 0.000006777 + Search for a local minimum. + Step number 85 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 64 65 66 67 68 + 69 70 71 72 73 + 74 75 76 77 78 + 79 80 81 82 83 + 84 85 + DE= -6.64D-09 DEPred=-3.20D-08 R= 2.08D-01 + Trust test= 2.08D-01 RLast= 7.63D-03 DXMaxT set to 8.41D-02 + ITU= 0 1 -1 0 -1 0 0 1 1 -1 -1 1 -1 -1 0 -1 1 -1 1 1 + ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 -1 + ITU= 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 + ITU= 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 0 + ITU= 1 1 0 0 0 + Eigenvalues --- 0.00008 0.00023 0.00317 0.00479 0.00720 + Eigenvalues --- 0.00882 0.01072 0.01237 0.01415 0.01509 + Eigenvalues --- 0.01567 0.01633 0.01725 0.01761 0.01773 + Eigenvalues --- 0.01783 0.01803 0.01842 0.01866 0.01878 + Eigenvalues --- 0.02015 0.02079 0.02101 0.02169 0.02219 + Eigenvalues --- 0.02270 0.02292 0.02376 0.02390 0.02432 + Eigenvalues --- 0.02509 0.02536 0.02569 0.02593 0.02631 + Eigenvalues --- 0.02659 0.02734 0.02777 0.02854 0.02908 + Eigenvalues --- 0.02921 0.02956 0.02977 0.03130 0.03192 + Eigenvalues --- 0.03466 0.03903 0.04669 0.04845 0.05589 + Eigenvalues --- 0.05691 0.05820 0.05895 0.07230 0.08734 + Eigenvalues --- 0.10268 0.10324 0.10744 0.11131 0.11234 + Eigenvalues --- 0.11332 0.11368 0.11404 0.11578 0.11777 + Eigenvalues --- 0.11788 0.11914 0.12064 0.12169 0.12187 + Eigenvalues --- 0.12213 0.12332 0.12491 0.12571 0.12604 + Eigenvalues --- 0.12675 0.12944 0.13768 0.14277 0.14442 + Eigenvalues --- 0.14528 0.14807 0.15062 0.16344 0.16987 + Eigenvalues --- 0.17173 0.17483 0.18049 0.18099 0.18787 + Eigenvalues --- 0.19119 0.19173 0.19353 0.19389 0.19441 + Eigenvalues --- 0.19524 0.19574 0.19709 0.20083 0.20732 + Eigenvalues --- 0.21474 0.22215 0.22482 0.23661 0.24097 + Eigenvalues --- 0.25734 0.26920 0.27274 0.28416 0.28844 + Eigenvalues --- 0.29724 0.31187 0.32109 0.32472 0.33360 + Eigenvalues --- 0.33588 0.33843 0.34156 0.34386 0.34478 + Eigenvalues --- 0.34616 0.34724 0.35552 0.35717 0.35764 + Eigenvalues --- 0.35837 0.36011 0.36011 0.36023 0.36064 + Eigenvalues --- 0.36101 0.36152 0.36236 0.36257 0.36294 + Eigenvalues --- 0.36340 0.36575 0.36677 0.37152 0.37548 + Eigenvalues --- 0.38942 0.40410 0.41225 0.41987 0.42345 + Eigenvalues --- 0.42462 0.42609 0.42958 0.43705 0.44743 + Eigenvalues --- 0.46976 0.47118 0.47556 0.47807 0.47915 + Eigenvalues --- 0.48042 0.48173 0.48414 0.50721 0.51459 + Eigenvalues --- 0.51692 0.51793 0.58378 0.61584 0.73598 + Eigenvalues --- 0.78887 0.98616 1.29479 + Eigenvalue 1 is 7.99D-05 Eigenvector: + D102 D104 D99 D103 D101 + 1 0.38282 0.37676 0.37385 0.37105 0.36779 + D100 D132 D131 D133 D135 + 1 0.36209 0.16379 0.16229 0.15935 0.15823 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 + RFO step: Lambda=-1.37672522D-07. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.56008 0.43992 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00035815 RMS(Int)= 0.00000018 + Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62660 0.00000 -0.00000 0.00000 -0.00000 2.62660 + R2 2.62701 0.00000 0.00000 0.00000 0.00000 2.62702 + R3 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 + R4 2.62269 -0.00001 0.00001 0.00000 0.00001 2.62269 + R5 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 + R6 2.63521 -0.00000 -0.00000 0.00000 -0.00000 2.63520 + R7 2.04792 -0.00000 0.00000 0.00000 0.00000 2.04792 + R8 2.62333 0.00001 0.00000 0.00000 0.00000 2.62333 + R9 2.87706 0.00000 -0.00001 0.00000 -0.00001 2.87706 + R10 2.61522 0.00002 -0.00001 0.00000 -0.00001 2.61521 + R11 4.03814 -0.00000 -0.00000 0.00000 -0.00000 4.03814 + R12 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 + R13 3.99152 -0.00001 0.00001 0.00000 0.00001 3.99153 + R14 8.54914 0.00001 0.00017 0.00000 0.00017 8.54931 + R15 2.40092 -0.00001 0.00000 0.00000 0.00000 2.40092 + R16 2.32802 -0.00001 0.00000 0.00000 0.00000 2.32802 + R17 2.52791 0.00001 -0.00000 0.00000 -0.00000 2.52791 + R18 2.05815 -0.00000 0.00000 0.00000 0.00000 2.05816 + R19 2.80719 -0.00001 0.00000 0.00000 0.00000 2.80719 + R20 3.36418 0.00001 -0.00001 0.00000 -0.00001 3.36417 + R21 2.63941 -0.00000 -0.00000 0.00000 -0.00000 2.63941 + R22 2.63744 0.00000 -0.00000 0.00000 -0.00000 2.63744 + R23 2.62324 -0.00000 0.00000 0.00000 0.00000 2.62324 + R24 2.04945 -0.00000 0.00000 0.00000 0.00000 2.04945 + R25 2.62683 0.00000 0.00000 0.00000 0.00000 2.62683 + R26 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 + R27 2.63209 0.00000 0.00000 0.00000 0.00000 2.63209 + R28 2.04928 -0.00000 -0.00000 0.00000 -0.00000 2.04928 + R29 2.62744 0.00000 -0.00000 0.00000 -0.00000 2.62744 + R30 2.04941 0.00000 -0.00000 0.00000 -0.00000 2.04941 + R31 2.04947 0.00000 -0.00000 0.00000 -0.00000 2.04947 + R32 2.62701 0.00000 -0.00001 0.00000 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change in Energy=-5.467218D-09 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.095432 -1.188290 2.477655 + 2 6 0 2.121822 -2.074179 2.783676 + 3 6 0 2.954055 -2.544905 1.777702 + 4 6 0 2.771419 -2.151513 0.452377 + 5 6 0 1.735174 -1.267541 0.184234 + 6 6 0 0.895580 -0.771998 1.166435 + 7 1 0 0.448378 -0.804577 3.258370 + 8 1 0 2.278121 -2.391012 3.808579 + 9 1 0 3.763061 -3.231511 1.997955 + 10 1 0 0.109061 -0.065454 0.936646 + 11 53 0 1.469910 -0.687225 -1.855171 + 12 6 0 3.679679 -2.680562 -0.649030 + 13 8 0 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1.682848 -1.387490 + 40 6 0 -6.488946 -1.777847 2.575064 + 41 1 0 -6.773847 -0.779236 2.921882 + 42 1 0 -7.374241 -2.249230 2.143507 + 43 1 0 -6.183815 -2.352870 3.453431 + 44 16 0 1.725498 3.796694 -1.310548 + 45 6 0 2.249589 2.944065 0.147345 + 46 6 0 3.380723 2.107994 0.157329 + 47 6 0 1.564864 3.072201 1.370241 + 48 6 0 3.815000 1.474420 1.317361 + 49 1 0 3.934206 1.959795 -0.764888 + 50 6 0 2.004572 2.437557 2.526939 + 51 1 0 0.675986 3.694394 1.412463 + 52 6 0 3.145976 1.633561 2.531280 + 53 1 0 4.695860 0.838487 1.273375 + 54 1 0 1.443148 2.571262 3.448617 + 55 6 0 3.639805 0.978947 3.794531 + 56 1 0 4.275834 1.661298 4.370253 + 57 1 0 2.809442 0.684478 4.442146 + 58 1 0 4.231223 0.086747 3.573793 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1264578 0.0719427 0.0651953 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.8852656562 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.8287863279 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.8196908839 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.96D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000012 0.000019 -0.000011 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72501168. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 611. + Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1366 72. + Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 205. + Iteration 1 A^-1*A deviation from orthogonality is 9.19D-15 for 1384 1352. + Error on total polarization charges = 0.06421 + SCF Done: E(RwB97XD) = -8986.06388227 A.U. after 10 cycles + NFock= 10 Conv=0.39D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000007356 0.000006907 0.000004850 + 2 6 0.000001284 -0.000011581 -0.000008275 + 3 6 0.000001927 0.000004769 0.000006920 + 4 6 -0.000006140 -0.000001520 -0.000009549 + 5 6 -0.000006432 0.000003688 -0.000005631 + 6 6 -0.000008237 0.000015568 0.000012642 + 7 1 0.000000878 0.000001555 -0.000001095 + 8 1 0.000000013 0.000001175 -0.000001130 + 9 1 0.000000726 0.000001445 0.000000831 + 10 1 0.000005480 0.000002983 -0.000001591 + 11 53 -0.000007372 0.000005312 -0.000011551 + 12 6 0.000006751 -0.000009713 0.000005006 + 13 8 0.000004896 -0.000009584 0.000006163 + 14 8 -0.000004636 0.000006753 -0.000000654 + 15 6 0.000005863 -0.000006019 0.000018386 + 16 6 -0.000009467 0.000000596 -0.000000481 + 17 6 0.000002735 -0.000003088 0.000000580 + 18 6 -0.000003527 -0.000002330 -0.000000685 + 19 6 0.000004245 -0.000001216 0.000003145 + 20 6 -0.000000770 -0.000004446 -0.000000603 + 21 1 -0.000000476 -0.000002925 0.000001528 + 22 6 -0.000001625 0.000001616 -0.000000988 + 23 1 0.000000342 0.000002900 -0.000000989 + 24 6 -0.000000086 -0.000002223 -0.000002332 + 25 1 -0.000000662 -0.000000995 -0.000000315 + 26 1 0.000001226 -0.000000436 -0.000001948 + 27 1 0.000000087 -0.000000264 -0.000000916 + 28 6 -0.000003366 -0.000003454 0.000003624 + 29 6 0.000001174 0.000003209 0.000008472 + 30 6 0.000002213 -0.000002764 -0.000001593 + 31 6 -0.000000762 0.000003296 -0.000000659 + 32 6 0.000007218 0.000011410 0.000003985 + 33 6 -0.000002297 -0.000004663 -0.000000382 + 34 1 -0.000000693 0.000000274 0.000001244 + 35 1 -0.000011505 -0.000002717 -0.000007691 + 36 1 0.000002613 0.000002925 0.000001495 + 37 1 -0.000000833 0.000001732 0.000002218 + 38 16 -0.000006323 -0.000005506 0.000000494 + 39 1 0.000001905 -0.000011189 -0.000007357 + 40 6 0.000006353 0.000015542 0.000001528 + 41 1 -0.000002193 -0.000004861 0.000000586 + 42 1 -0.000001416 -0.000003120 0.000005799 + 43 1 -0.000000515 -0.000003149 0.000003681 + 44 16 0.000006043 0.000002226 0.000000131 + 45 6 -0.000003734 -0.000000072 -0.000012910 + 46 6 0.000002702 0.000005542 -0.000005302 + 47 6 0.000003128 0.000001499 0.000003525 + 48 6 -0.000002358 -0.000002385 0.000004999 + 49 1 0.000003448 0.000001450 -0.000002934 + 50 6 -0.000001739 0.000000381 -0.000001599 + 51 1 -0.000001065 0.000000197 -0.000002406 + 52 6 0.000003459 -0.000012235 -0.000009300 + 53 1 -0.000000752 -0.000003341 -0.000001393 + 54 1 0.000000504 0.000000309 -0.000001779 + 55 6 0.000002941 0.000004897 0.000006235 + 56 1 0.000003971 0.000002967 -0.000000495 + 57 1 0.000001898 -0.000002214 0.000000116 + 58 1 -0.000004397 0.000004886 -0.000003646 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000018386 RMS 0.000005041 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000033747 RMS 0.000006374 + Search for a local minimum. + Step number 86 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 64 65 66 67 68 + 69 70 71 72 73 + 74 75 76 77 78 + 79 80 81 82 83 + 84 85 86 + DE= -3.45D-09 DEPred=-5.47D-09 R= 6.31D-01 + Trust test= 6.31D-01 RLast= 3.36D-03 DXMaxT set to 8.41D-02 + ITU= 0 0 1 -1 0 -1 0 0 1 1 -1 -1 1 -1 -1 0 -1 1 -1 1 + ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 + ITU= -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 1 + ITU= -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 0 + ITU= 0 1 1 0 0 0 + Eigenvalues --- 0.00008 0.00023 0.00317 0.00478 0.00727 + Eigenvalues --- 0.00874 0.01082 0.01244 0.01401 0.01489 + Eigenvalues --- 0.01569 0.01633 0.01727 0.01763 0.01779 + Eigenvalues --- 0.01783 0.01805 0.01842 0.01867 0.01886 + Eigenvalues --- 0.02015 0.02085 0.02104 0.02176 0.02219 + Eigenvalues --- 0.02271 0.02292 0.02377 0.02392 0.02433 + Eigenvalues --- 0.02513 0.02539 0.02570 0.02595 0.02635 + Eigenvalues --- 0.02660 0.02735 0.02778 0.02855 0.02908 + Eigenvalues --- 0.02923 0.02952 0.02987 0.03132 0.03202 + Eigenvalues --- 0.03471 0.03892 0.04649 0.04842 0.05595 + Eigenvalues --- 0.05695 0.05826 0.05929 0.07179 0.08664 + Eigenvalues --- 0.10305 0.10324 0.10744 0.11135 0.11234 + Eigenvalues --- 0.11334 0.11368 0.11409 0.11574 0.11777 + Eigenvalues --- 0.11785 0.11919 0.12064 0.12170 0.12188 + Eigenvalues --- 0.12217 0.12355 0.12498 0.12571 0.12611 + Eigenvalues --- 0.12675 0.12970 0.13778 0.14277 0.14463 + Eigenvalues --- 0.14529 0.14812 0.15084 0.16365 0.16989 + Eigenvalues --- 0.17176 0.17495 0.18059 0.18097 0.18748 + Eigenvalues --- 0.19111 0.19179 0.19347 0.19393 0.19444 + Eigenvalues --- 0.19525 0.19587 0.19701 0.20098 0.20757 + Eigenvalues --- 0.21506 0.22247 0.22431 0.23685 0.24158 + Eigenvalues --- 0.25745 0.26979 0.27317 0.28429 0.28838 + Eigenvalues --- 0.29748 0.31154 0.32160 0.32490 0.33364 + Eigenvalues --- 0.33596 0.33854 0.34163 0.34410 0.34528 + Eigenvalues --- 0.34619 0.34730 0.35558 0.35717 0.35765 + Eigenvalues --- 0.35839 0.36012 0.36014 0.36024 0.36071 + Eigenvalues --- 0.36102 0.36153 0.36241 0.36260 0.36294 + Eigenvalues --- 0.36348 0.36579 0.36691 0.37207 0.37584 + Eigenvalues --- 0.39019 0.40450 0.41255 0.42008 0.42400 + Eigenvalues --- 0.42497 0.42612 0.43001 0.44006 0.44741 + Eigenvalues --- 0.47002 0.47129 0.47573 0.47809 0.47916 + Eigenvalues --- 0.48045 0.48257 0.48404 0.50747 0.51464 + Eigenvalues --- 0.51687 0.51792 0.58472 0.61682 0.73787 + Eigenvalues --- 0.78921 0.99701 1.30133 + Eigenvalue 1 is 7.88D-05 Eigenvector: + D102 D104 D99 D103 D101 + 1 0.38629 0.38016 0.37771 0.37473 0.37158 + D100 D132 D131 D133 D135 + 1 0.36615 0.15611 0.15441 0.15111 0.14996 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 + RFO step: Lambda=-1.50088657D-07. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + DIIS inversion failure, remove point 3. + RFO-DIIS uses 2 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T RFO-DIIS coefs: -0.35669 1.35669 0.00000 0.00000 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00217521 RMS(Int)= 0.00000370 + Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000001 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62660 0.00000 0.00000 -0.00000 0.00000 2.62660 + R2 2.62702 -0.00000 -0.00000 0.00002 0.00001 2.62703 + R3 2.04879 -0.00000 -0.00000 0.00000 0.00000 2.04879 + R4 2.62269 -0.00001 -0.00001 -0.00002 -0.00003 2.62267 + R5 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 + R6 2.63520 -0.00000 0.00000 0.00000 0.00001 2.63521 + R7 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04792 + R8 2.62333 0.00001 -0.00000 0.00002 0.00002 2.62335 + R9 2.87706 0.00000 0.00001 -0.00002 -0.00001 2.87705 + R10 2.61521 0.00002 0.00001 0.00002 0.00003 2.61524 + R11 4.03814 -0.00000 0.00000 0.00005 0.00005 4.03819 + R12 2.04459 0.00000 -0.00001 0.00001 -0.00000 2.04459 + R13 3.99153 -0.00002 -0.00001 -0.00001 -0.00002 3.99150 + R14 8.54931 0.00001 -0.00023 0.00228 0.00205 8.55136 + R15 2.40092 -0.00001 -0.00000 -0.00001 -0.00001 2.40091 + R16 2.32802 -0.00001 -0.00000 -0.00001 -0.00001 2.32801 + R17 2.52791 0.00002 0.00001 -0.00001 -0.00001 2.52790 + R18 2.05816 -0.00000 -0.00000 -0.00000 -0.00001 2.05815 + R19 2.80719 -0.00001 -0.00000 -0.00002 -0.00002 2.80717 + R20 3.36417 0.00001 0.00001 -0.00001 0.00000 3.36417 + R21 2.63941 -0.00000 0.00000 -0.00000 -0.00000 2.63941 + R22 2.63744 0.00001 0.00000 0.00001 0.00001 2.63745 + R23 2.62324 -0.00000 -0.00000 -0.00001 -0.00001 2.62323 + R24 2.04945 0.00000 -0.00000 0.00000 0.00000 2.04945 + R25 2.62683 0.00000 -0.00000 0.00001 0.00001 2.62684 + R26 2.05016 -0.00000 -0.00000 0.00000 0.00000 2.05016 + R27 2.63209 0.00000 -0.00000 0.00001 0.00001 2.63210 + R28 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 + R29 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 + R30 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 + R31 2.04947 0.00000 0.00000 -0.00000 -0.00000 2.04947 + R32 2.62700 0.00000 0.00001 0.00000 0.00001 2.62701 + R33 2.62978 0.00000 -0.00001 -0.00000 -0.00001 2.62977 + R34 2.04928 0.00000 0.00000 0.00000 0.00000 2.04929 + R35 2.63568 -0.00001 -0.00001 -0.00003 -0.00004 2.63563 + R36 3.37503 0.00000 -0.00000 -0.00004 -0.00004 3.37499 + R37 2.62010 -0.00000 0.00001 -0.00000 0.00001 2.62011 + R38 2.04908 -0.00001 -0.00000 -0.00001 -0.00001 2.04908 + R39 2.64306 -0.00000 -0.00001 -0.00000 -0.00001 2.64305 + R40 2.05174 0.00000 -0.00000 -0.00000 -0.00000 2.05174 + R41 2.63398 0.00001 0.00002 0.00001 0.00003 2.63400 + R42 2.84204 0.00000 0.00000 0.00001 0.00001 2.84205 + R43 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 + R44 2.06895 -0.00001 -0.00000 0.00001 0.00000 2.06895 + R45 2.06334 0.00000 0.00001 0.00000 0.00001 2.06335 + R46 2.06602 0.00000 -0.00001 -0.00001 -0.00002 2.06600 + R47 3.34172 -0.00000 -0.00000 -0.00003 -0.00003 3.34169 + R48 2.65812 0.00000 0.00001 0.00002 0.00003 2.65816 + R49 2.65958 0.00001 -0.00001 0.00001 -0.00000 2.65958 + R50 2.62916 0.00001 -0.00001 0.00000 -0.00000 2.62915 + R51 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 + R52 2.62806 0.00000 0.00001 -0.00000 0.00001 2.62806 + R53 2.05191 0.00000 0.00000 0.00000 0.00000 2.05191 + R54 2.63650 -0.00000 0.00001 0.00001 0.00002 2.63652 + R55 2.05473 0.00000 0.00000 0.00001 0.00001 2.05474 + R56 2.63834 0.00000 -0.00001 0.00000 -0.00001 2.63833 + R57 2.05500 0.00000 -0.00000 0.00000 -0.00000 2.05500 + R58 2.84602 0.00001 -0.00000 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Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.094912 -1.184219 2.478135 + 2 6 0 2.120424 -2.070696 2.785397 + 3 6 0 2.952308 -2.543479 1.780117 + 4 6 0 2.770144 -2.151655 0.454260 + 5 6 0 1.734651 -1.267174 0.184825 + 6 6 0 0.895456 -0.769542 1.166337 + 7 1 0 0.448211 -0.798789 3.258297 + 8 1 0 2.276353 -2.386312 3.810730 + 9 1 0 3.760699 -3.230498 2.001333 + 10 1 0 0.109691 -0.062468 0.935606 + 11 53 0 1.470133 -0.689495 -1.855453 + 12 6 0 3.678328 -2.682791 -0.646198 + 13 8 0 3.385178 -2.268980 -1.811107 + 14 8 0 4.595222 -3.447269 -0.342010 + 15 6 0 -0.110473 0.645505 -1.430126 + 16 6 0 -1.393009 0.305941 -1.259077 + 17 6 0 -2.372899 1.354953 -0.876895 + 18 6 0 -3.590592 1.494595 -1.546623 + 19 6 0 -2.067316 2.214275 0.179561 + 20 6 0 -4.480169 2.492533 -1.172796 + 21 1 0 -3.837661 0.826994 -2.364821 + 22 6 0 -2.962727 3.209027 0.555038 + 23 1 0 -1.130908 2.092695 0.713759 + 24 6 0 -4.169874 3.350352 -0.120233 + 25 1 0 -5.419470 2.600853 -1.703802 + 26 1 0 -2.717342 3.869080 1.379814 + 27 1 0 -4.870276 4.124458 0.173715 + 28 6 0 -4.566771 -1.807754 -0.711694 + 29 6 0 -3.287111 -1.468512 -0.287529 + 30 6 0 -3.039602 -1.249946 1.067538 + 31 6 0 -4.078029 -1.346928 1.981133 + 32 6 0 -5.372149 -1.686563 1.573586 + 33 6 0 -5.595290 -1.924422 0.218426 + 34 1 0 -4.767627 -1.972665 -1.764528 + 35 1 0 -2.040845 -0.998243 1.406490 + 36 1 0 -3.878948 -1.164832 3.032810 + 37 1 0 -6.590300 -2.192661 -0.122346 + 38 16 0 -1.969391 -1.362725 -1.488407 + 39 1 0 0.223856 1.681321 -1.391329 + 40 6 0 -6.489467 -1.773403 2.576539 + 41 1 0 -6.777356 -0.773977 2.918513 + 42 1 0 -7.373204 -2.249174 2.146595 + 43 1 0 -6.183353 -2.343528 3.457741 + 44 16 0 1.727229 3.795737 -1.313328 + 45 6 0 2.250550 2.944639 0.145720 + 46 6 0 3.381924 2.108887 0.157294 + 47 6 0 1.564909 3.073695 1.368007 + 48 6 0 3.815310 1.476165 1.318123 + 49 1 0 3.936289 1.960245 -0.764323 + 50 6 0 2.003818 2.440009 2.525539 + 51 1 0 0.675872 3.695741 1.409044 + 52 6 0 3.145227 1.636042 2.531372 + 53 1 0 4.696243 0.840247 1.275293 + 54 1 0 1.441619 2.574286 3.446661 + 55 6 0 3.637962 0.982116 3.795418 + 56 1 0 4.278723 1.662494 4.368237 + 57 1 0 2.807246 0.693689 4.445281 + 58 1 0 4.224119 0.086173 3.575784 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1264210 0.0719464 0.0651993 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.7738020550 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.7173217384 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.7082273764 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.96D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000550 0.000070 0.000073 Ang= 0.06 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72412707. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 816. + Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 4913 3809. + Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 4909. + Iteration 1 A^-1*A deviation from orthogonality is 5.52D-15 for 1383 1351. + Error on total polarization charges = 0.06422 + SCF Done: E(RwB97XD) = -8986.06388294 A.U. after 12 cycles + NFock= 12 Conv=0.59D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000002819 0.000004379 0.000003278 + 2 6 0.000000156 0.000003392 -0.000000806 + 3 6 -0.000001107 0.000001170 0.000001551 + 4 6 -0.000002564 0.000001441 0.000005083 + 5 6 0.000009698 -0.000007029 -0.000002143 + 6 6 0.000002871 0.000007330 0.000001512 + 7 1 0.000000536 -0.000000180 -0.000000499 + 8 1 0.000000565 0.000001267 0.000000015 + 9 1 0.000000147 0.000002341 0.000001424 + 10 1 -0.000001543 -0.000004430 0.000003959 + 11 53 0.000005308 0.000007696 0.000007129 + 12 6 0.000003751 -0.000001764 -0.000003125 + 13 8 -0.000003828 -0.000000946 0.000002234 + 14 8 -0.000000462 -0.000001262 -0.000000661 + 15 6 0.000013122 0.000002569 0.000004135 + 16 6 -0.000006354 0.000000412 0.000002059 + 17 6 -0.000003131 -0.000001965 0.000000833 + 18 6 -0.000003002 -0.000002117 -0.000000470 + 19 6 0.000003444 -0.000000628 -0.000004557 + 20 6 0.000000252 -0.000002226 0.000001663 + 21 1 -0.000001371 -0.000000324 -0.000000172 + 22 6 -0.000002354 -0.000002115 0.000000498 + 23 1 -0.000002988 -0.000000005 -0.000000459 + 24 6 -0.000000037 -0.000000902 -0.000002721 + 25 1 -0.000000554 -0.000000249 -0.000000562 + 26 1 0.000000766 -0.000000404 -0.000001483 + 27 1 0.000000035 -0.000000200 -0.000001253 + 28 6 0.000000914 0.000003177 0.000000568 + 29 6 0.000002435 -0.000006037 0.000007585 + 30 6 0.000001914 0.000002909 0.000004429 + 31 6 -0.000000360 -0.000001524 0.000002195 + 32 6 0.000004082 0.000009463 0.000002517 + 33 6 -0.000001294 -0.000005546 0.000001925 + 34 1 -0.000001057 0.000000274 0.000002485 + 35 1 -0.000005616 -0.000000119 0.000000578 + 36 1 0.000002064 0.000001765 0.000001218 + 37 1 -0.000000547 0.000001640 0.000002364 + 38 16 -0.000008816 0.000001147 -0.000009970 + 39 1 0.000002551 -0.000004528 -0.000001741 + 40 6 0.000001388 0.000008441 0.000000490 + 41 1 0.000001161 -0.000001830 0.000001385 + 42 1 -0.000000106 -0.000000373 0.000003760 + 43 1 0.000000702 -0.000000581 0.000003776 + 44 16 0.000000587 -0.000003488 -0.000005195 + 45 6 -0.000013862 0.000009390 0.000000698 + 46 6 0.000000822 -0.000008753 0.000003293 + 47 6 0.000002607 0.000000477 -0.000014168 + 48 6 -0.000002205 -0.000004903 -0.000008793 + 49 1 -0.000003322 -0.000003519 -0.000004682 + 50 6 0.000001435 -0.000013418 0.000003189 + 51 1 0.000000813 0.000000934 -0.000002859 + 52 6 -0.000008635 0.000021894 0.000010281 + 53 1 0.000001702 -0.000001424 -0.000001444 + 54 1 0.000001918 0.000000512 -0.000003294 + 55 6 0.000012588 -0.000002576 -0.000005756 + 56 1 0.000002563 -0.000000377 -0.000008286 + 57 1 -0.000007843 -0.000005730 -0.000004952 + 58 1 -0.000002759 -0.000002548 0.000001945 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000021894 RMS 0.000004559 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000169774 RMS 0.000011304 + Search for a local minimum. + Step number 87 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 65 66 67 68 69 + 70 71 72 73 74 + 75 76 77 78 79 + 80 81 82 83 84 + 85 86 87 + DE= -6.67D-07 DEPred=-7.50D-08 R= 8.89D+00 + Trust test= 8.89D+00 RLast= 1.74D-02 DXMaxT set to 8.41D-02 + ITU= 0 0 0 1 -1 0 -1 0 0 1 1 -1 -1 1 -1 -1 0 -1 1 -1 + ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 + ITU= -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 1 + ITU= 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 0 + ITU= 0 0 1 1 0 0 0 + Eigenvalues --- 0.00010 0.00055 0.00310 0.00515 0.00741 + Eigenvalues --- 0.00853 0.01108 0.01232 0.01351 0.01498 + Eigenvalues --- 0.01559 0.01636 0.01679 0.01770 0.01783 + Eigenvalues --- 0.01787 0.01803 0.01843 0.01867 0.01888 + Eigenvalues --- 0.02022 0.02081 0.02109 0.02172 0.02218 + Eigenvalues --- 0.02279 0.02306 0.02378 0.02395 0.02436 + Eigenvalues --- 0.02512 0.02534 0.02574 0.02594 0.02642 + Eigenvalues --- 0.02661 0.02721 0.02778 0.02855 0.02892 + Eigenvalues --- 0.02921 0.02933 0.03033 0.03101 0.03210 + Eigenvalues --- 0.03511 0.03982 0.04383 0.04962 0.05614 + Eigenvalues --- 0.05715 0.05878 0.05891 0.06990 0.09241 + Eigenvalues --- 0.10320 0.10324 0.10746 0.11131 0.11263 + Eigenvalues --- 0.11334 0.11366 0.11416 0.11571 0.11781 + Eigenvalues --- 0.11791 0.11927 0.12060 0.12152 0.12189 + Eigenvalues --- 0.12219 0.12363 0.12510 0.12570 0.12627 + Eigenvalues --- 0.12682 0.12972 0.13831 0.14290 0.14465 + Eigenvalues --- 0.14529 0.14798 0.15124 0.16352 0.17006 + Eigenvalues --- 0.17178 0.17491 0.18025 0.18127 0.18817 + Eigenvalues --- 0.19105 0.19175 0.19344 0.19395 0.19441 + Eigenvalues --- 0.19523 0.19593 0.19686 0.20139 0.20707 + Eigenvalues --- 0.21638 0.22219 0.22421 0.23976 0.24391 + Eigenvalues --- 0.25769 0.27017 0.27444 0.28499 0.28821 + Eigenvalues --- 0.29774 0.31480 0.32203 0.32518 0.33464 + Eigenvalues --- 0.33605 0.33873 0.34165 0.34399 0.34557 + Eigenvalues --- 0.34609 0.34790 0.35580 0.35720 0.35769 + Eigenvalues --- 0.35841 0.36011 0.36022 0.36025 0.36080 + Eigenvalues --- 0.36112 0.36163 0.36242 0.36259 0.36301 + Eigenvalues --- 0.36366 0.36605 0.36708 0.37234 0.37573 + Eigenvalues --- 0.39075 0.40495 0.41419 0.42014 0.42404 + Eigenvalues --- 0.42492 0.42628 0.42998 0.44423 0.45402 + Eigenvalues --- 0.47018 0.47136 0.47681 0.47811 0.47932 + Eigenvalues --- 0.48047 0.48421 0.49126 0.50843 0.51592 + Eigenvalues --- 0.51746 0.51833 0.58393 0.61868 0.74683 + Eigenvalues --- 0.79027 1.00263 1.29855 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 + RFO step: Lambda=-1.29350128D-07. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + RFO-DIIS uses 3 points instead of 10 + DidBck=T Rises=F RFO-DIIS coefs: 0.35134 -2.00000 2.64866 0.00000 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00170059 RMS(Int)= 0.00000194 + Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000001 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62660 -0.00000 0.00001 -0.00002 -0.00001 2.62659 + R2 2.62703 -0.00000 -0.00002 0.00002 0.00001 2.62704 + R3 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 + R4 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 + R5 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 + R6 2.63521 0.00000 0.00000 -0.00001 -0.00000 2.63520 + R7 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04791 + R8 2.62335 -0.00000 -0.00002 0.00001 -0.00000 2.62335 + R9 2.87705 0.00000 0.00002 -0.00000 0.00002 2.87706 + R10 2.61524 0.00001 0.00000 -0.00000 -0.00000 2.61524 + R11 4.03819 0.00001 -0.00003 0.00007 0.00004 4.03823 + R12 2.04459 -0.00000 -0.00001 0.00001 -0.00000 2.04459 + R13 3.99150 -0.00000 -0.00001 -0.00005 -0.00006 3.99144 + R14 8.55136 -0.00002 -0.00178 0.00188 0.00010 8.55146 + R15 2.40091 -0.00000 -0.00000 -0.00001 -0.00001 2.40090 + R16 2.32801 0.00000 0.00000 -0.00000 -0.00000 2.32801 + R17 2.52790 0.00002 0.00002 -0.00001 0.00001 2.52791 + R18 2.05815 -0.00000 -0.00000 -0.00000 -0.00001 2.05814 + R19 2.80717 -0.00000 0.00001 0.00001 0.00002 2.80719 + R20 3.36417 0.00000 0.00002 0.00000 0.00003 3.36419 + R21 2.63941 0.00000 0.00001 -0.00000 0.00001 2.63941 + R22 2.63745 -0.00000 0.00000 0.00001 0.00001 2.63746 + R23 2.62323 -0.00000 0.00000 -0.00000 -0.00000 2.62323 + R24 2.04945 0.00000 -0.00000 -0.00001 -0.00001 2.04944 + R25 2.62684 -0.00000 -0.00001 0.00000 -0.00000 2.62684 + R26 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 + R27 2.63210 -0.00000 -0.00001 -0.00000 -0.00001 2.63209 + R28 2.04928 0.00000 0.00000 -0.00000 0.00000 2.04928 + R29 2.62744 -0.00000 -0.00000 0.00000 0.00000 2.62744 + R30 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 + R31 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 + R32 2.62701 0.00000 0.00001 0.00003 0.00004 2.62705 + R33 2.62977 0.00000 -0.00002 -0.00001 -0.00003 2.62974 + R34 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 + R35 2.63563 0.00000 -0.00000 -0.00002 -0.00002 2.63561 + R36 3.37499 0.00001 0.00002 0.00003 0.00005 3.37504 + R37 2.62011 -0.00000 0.00002 0.00002 0.00004 2.62015 + R38 2.04908 -0.00001 -0.00000 -0.00001 -0.00001 2.04907 + R39 2.64305 -0.00000 -0.00001 -0.00002 -0.00004 2.64301 + R40 2.05174 0.00000 -0.00000 -0.00000 -0.00000 2.05174 + R41 2.63400 0.00000 0.00001 0.00002 0.00004 2.63404 + R42 2.84205 0.00000 -0.00000 -0.00000 -0.00000 2.84205 + R43 2.05113 0.00000 0.00000 0.00000 0.00000 2.05114 + R44 2.06895 -0.00000 -0.00001 0.00001 0.00000 2.06895 + R45 2.06335 0.00000 0.00001 0.00000 0.00001 2.06337 + R46 2.06600 0.00000 -0.00000 -0.00001 -0.00002 2.06599 + R47 3.34169 -0.00001 0.00002 -0.00000 0.00001 3.34171 + R48 2.65816 0.00000 0.00000 -0.00004 -0.00003 2.65812 + R49 2.65958 -0.00001 -0.00001 0.00001 0.00000 2.65958 + R50 2.62915 -0.00001 -0.00001 0.00003 0.00002 2.62917 + R51 2.05172 0.00000 -0.00000 0.00000 0.00000 2.05172 + R52 2.62806 0.00001 0.00002 -0.00003 -0.00001 2.62805 + R53 2.05191 0.00000 -0.00000 0.00000 0.00000 2.05191 + R54 2.63652 0.00000 0.00001 -0.00003 -0.00002 2.63650 + R55 2.05474 0.00000 -0.00000 -0.00000 -0.00000 2.05474 + R56 2.63833 -0.00000 -0.00002 0.00003 0.00001 2.63834 + R57 2.05500 -0.00000 -0.00000 0.00000 0.00000 2.05500 + R58 2.84604 -0.00000 -0.00002 0.00002 0.00000 2.84604 + R59 2.07148 -0.00000 -0.00001 -0.00002 -0.00003 2.07145 + R60 2.06629 0.00000 0.00001 0.00002 0.00003 2.06633 + R61 2.06537 0.00000 -0.00002 0.00002 0.00000 2.06537 + A1 2.09984 -0.00000 -0.00002 0.00001 -0.00001 2.09983 + A2 2.10338 0.00000 -0.00000 -0.00000 -0.00001 2.10337 + A3 2.07991 0.00000 0.00002 -0.00001 0.00001 2.07992 + A4 2.09369 0.00000 0.00001 -0.00000 0.00001 2.09370 + A5 2.09542 -0.00000 -0.00000 0.00000 0.00000 2.09542 + A6 2.09404 -0.00000 -0.00001 0.00000 -0.00001 2.09403 + A7 2.11142 0.00000 0.00001 -0.00000 0.00000 2.11142 + A8 2.11207 -0.00000 -0.00001 0.00002 0.00001 2.11207 + A9 2.05969 0.00000 0.00001 -0.00001 -0.00001 2.05968 + A10 2.04991 -0.00000 -0.00003 0.00001 -0.00001 2.04990 + A11 2.10748 0.00001 0.00006 -0.00004 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Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.095586 -1.187010 2.477780 + 2 6 0 2.121703 -2.073139 2.783998 + 3 6 0 2.953774 -2.544353 1.778134 + 4 6 0 2.771179 -2.151319 0.452696 + 5 6 0 1.735077 -1.267238 0.184304 + 6 6 0 0.895681 -0.771145 1.166422 + 7 1 0 0.448717 -0.802832 3.258418 + 8 1 0 2.277952 -2.389731 3.808981 + 9 1 0 3.762642 -3.231067 1.998544 + 10 1 0 0.109371 -0.064423 0.936474 + 11 53 0 1.469664 -0.687826 -1.855389 + 12 6 0 3.679411 -2.680922 -0.648471 + 13 8 0 3.385322 -2.266716 -1.812998 + 14 8 0 4.597170 -3.444711 -0.345162 + 15 6 0 -0.110866 0.646709 -1.428481 + 16 6 0 -1.393543 0.307174 -1.258389 + 17 6 0 -2.373318 1.355874 -0.875011 + 18 6 0 -3.590929 1.496515 -1.544683 + 19 6 0 -2.067712 2.213913 0.182491 + 20 6 0 -4.480392 2.494142 -1.169758 + 21 1 0 -3.838035 0.829950 -2.363711 + 22 6 0 -2.963008 3.208354 0.559058 + 23 1 0 -1.131357 2.091602 0.716613 + 24 6 0 -4.170075 3.350661 -0.116150 + 25 1 0 -5.419625 2.603234 -1.700729 + 26 1 0 -2.717590 3.867397 1.384631 + 27 1 0 -4.870390 4.124519 0.178656 + 28 6 0 -4.567853 -1.805713 -0.713591 + 29 6 0 -3.287690 -1.468433 -0.289312 + 30 6 0 -3.039362 -1.253061 1.066103 + 31 6 0 -4.077433 -1.351198 1.980009 + 32 6 0 -5.372017 -1.688841 1.572348 + 33 6 0 -5.596006 -1.923565 0.216762 + 34 1 0 -4.769362 -1.968175 -1.766681 + 35 1 0 -2.040240 -1.002959 1.405148 + 36 1 0 -3.877671 -1.171591 3.031984 + 37 1 0 -6.591406 -2.190232 -0.124106 + 38 16 0 -1.970410 -1.360948 -1.490559 + 39 1 0 0.223586 1.682426 -1.388263 + 40 6 0 -6.489012 -1.776899 2.575554 + 41 1 0 -6.778526 -0.777724 2.916890 + 42 1 0 -7.372045 -2.254369 2.146033 + 43 1 0 -6.181844 -2.345961 3.457067 + 44 16 0 1.725663 3.797182 -1.310446 + 45 6 0 2.250063 2.944534 0.147317 + 46 6 0 3.381336 2.108650 0.157096 + 47 6 0 1.565410 3.072375 1.370285 + 48 6 0 3.815569 1.474636 1.316911 + 49 1 0 3.934922 1.960894 -0.765132 + 50 6 0 2.005136 2.437376 2.526777 + 51 1 0 0.676507 3.694523 1.412685 + 52 6 0 3.146467 1.633275 2.530850 + 53 1 0 4.696399 0.838671 1.272703 + 54 1 0 1.443685 2.570741 3.448489 + 55 6 0 3.639851 0.977671 3.793774 + 56 1 0 4.277238 1.658784 4.369450 + 57 1 0 2.809219 0.684179 4.441502 + 58 1 0 4.229535 0.084468 3.572420 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1264531 0.0719419 0.0651936 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.8251870222 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.7687024349 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.7596080448 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.97D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000475 -0.000086 -0.000043 Ang= -0.06 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72412707. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.31D-14 for 1229. + Iteration 1 A*A^-1 deviation from orthogonality is 5.88D-15 for 4913 3811. + Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 1229. + Iteration 1 A^-1*A deviation from orthogonality is 7.87D-15 for 1384 1352. + Error on total polarization charges = 0.06421 + SCF Done: E(RwB97XD) = -8986.06388237 A.U. after 13 cycles + NFock= 13 Conv=0.21D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000009133 0.000001726 -0.000004403 + 2 6 -0.000003287 -0.000006227 -0.000003461 + 3 6 0.000001044 0.000004368 0.000002613 + 4 6 -0.000006311 -0.000002590 -0.000000205 + 5 6 -0.000004131 -0.000006598 -0.000003640 + 6 6 0.000003840 0.000003724 0.000003470 + 7 1 0.000001329 0.000001368 -0.000000792 + 8 1 0.000002027 0.000002502 -0.000000016 + 9 1 0.000000162 0.000000929 0.000001906 + 10 1 -0.000001082 0.000000876 0.000000228 + 11 53 0.000010474 -0.000005151 0.000009464 + 12 6 0.000000538 0.000002528 -0.000005298 + 13 8 -0.000004483 0.000002612 -0.000002419 + 14 8 -0.000000032 -0.000002676 0.000005339 + 15 6 0.000006199 -0.000004039 0.000004489 + 16 6 -0.000007018 0.000005576 0.000006491 + 17 6 -0.000003130 -0.000002199 0.000000573 + 18 6 -0.000003252 -0.000000099 -0.000000052 + 19 6 0.000003248 -0.000003603 -0.000007903 + 20 6 -0.000000628 -0.000002606 0.000000454 + 21 1 -0.000001002 -0.000002434 -0.000000193 + 22 6 -0.000001954 -0.000001437 0.000001160 + 23 1 -0.000002604 -0.000001137 0.000000761 + 24 6 0.000000813 -0.000000477 -0.000002467 + 25 1 -0.000000298 -0.000000499 -0.000000428 + 26 1 0.000000455 -0.000000320 -0.000001562 + 27 1 0.000000187 -0.000000415 -0.000001218 + 28 6 0.000004529 0.000004144 -0.000000744 + 29 6 -0.000002105 -0.000006449 0.000006010 + 30 6 0.000001786 0.000008312 0.000004248 + 31 6 0.000003223 0.000000623 -0.000000034 + 32 6 -0.000001853 -0.000000912 0.000001599 + 33 6 0.000000949 -0.000001756 0.000002862 + 34 1 -0.000000396 -0.000000497 0.000002221 + 35 1 -0.000002779 -0.000000558 -0.000002419 + 36 1 0.000001351 0.000000013 0.000001305 + 37 1 -0.000000546 -0.000000833 0.000002963 + 38 16 -0.000005160 0.000000343 -0.000001672 + 39 1 0.000001660 -0.000001761 -0.000000660 + 40 6 -0.000001713 0.000000376 0.000002656 + 41 1 0.000002477 0.000003044 0.000002007 + 42 1 0.000001522 0.000003734 0.000002422 + 43 1 0.000002251 0.000002863 0.000001907 + 44 16 0.000002196 0.000000850 -0.000003421 + 45 6 -0.000005235 0.000001196 -0.000009242 + 46 6 0.000003012 -0.000002853 -0.000000924 + 47 6 0.000002408 0.000003365 -0.000003284 + 48 6 0.000001102 -0.000001830 -0.000000881 + 49 1 -0.000001770 -0.000003070 -0.000001731 + 50 6 -0.000000101 -0.000000314 0.000002209 + 51 1 -0.000000536 -0.000000542 -0.000000616 + 52 6 -0.000010185 0.000001322 -0.000000223 + 53 1 0.000000387 -0.000001181 -0.000001314 + 54 1 0.000000199 0.000000137 -0.000003081 + 55 6 -0.000013752 -0.000014640 -0.000009169 + 56 1 0.000001822 0.000001228 -0.000001372 + 57 1 0.000021215 0.000015033 0.000003336 + 58 1 0.000012070 0.000006914 0.000002153 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000021215 RMS 0.000004246 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000136838 RMS 0.000010846 + Search for a local minimum. + Step number 88 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 64 65 66 67 68 + 69 70 71 72 73 + 74 75 76 77 78 + 79 80 81 82 83 + 84 85 86 87 88 + DE= 5.69D-07 DEPred=-5.24D-08 R=-1.09D+01 + Trust test=-1.09D+01 RLast= 1.53D-02 DXMaxT set to 5.00D-02 + ITU= -1 0 0 0 1 -1 0 -1 0 0 1 1 -1 -1 1 -1 -1 0 -1 1 + ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 + ITU= 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 -1 + ITU= 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 1 + ITU= 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00015 0.00040 0.00306 0.00467 0.00717 + Eigenvalues --- 0.00824 0.01119 0.01208 0.01347 0.01496 + Eigenvalues --- 0.01634 0.01693 0.01755 0.01774 0.01791 + Eigenvalues --- 0.01797 0.01817 0.01845 0.01874 0.01905 + Eigenvalues --- 0.02035 0.02087 0.02112 0.02220 0.02224 + Eigenvalues --- 0.02265 0.02291 0.02378 0.02394 0.02440 + Eigenvalues --- 0.02505 0.02547 0.02572 0.02597 0.02613 + Eigenvalues --- 0.02639 0.02732 0.02773 0.02858 0.02901 + Eigenvalues --- 0.02924 0.02952 0.03026 0.03171 0.03253 + Eigenvalues --- 0.03617 0.03833 0.04630 0.04970 0.05598 + Eigenvalues --- 0.05681 0.05839 0.05922 0.06850 0.09056 + Eigenvalues --- 0.10263 0.10324 0.10744 0.11136 0.11255 + Eigenvalues --- 0.11324 0.11367 0.11414 0.11567 0.11777 + Eigenvalues --- 0.11784 0.11931 0.12066 0.12175 0.12203 + Eigenvalues --- 0.12219 0.12374 0.12499 0.12570 0.12617 + Eigenvalues --- 0.12692 0.12990 0.13777 0.14276 0.14465 + Eigenvalues --- 0.14531 0.14857 0.14904 0.16222 0.16968 + Eigenvalues --- 0.17144 0.17512 0.17721 0.18088 0.18965 + Eigenvalues --- 0.19056 0.19136 0.19308 0.19401 0.19446 + Eigenvalues --- 0.19523 0.19548 0.19674 0.20168 0.20529 + Eigenvalues --- 0.21509 0.22112 0.22310 0.23894 0.24423 + Eigenvalues --- 0.25752 0.27065 0.27535 0.28373 0.28728 + Eigenvalues --- 0.29777 0.31007 0.32204 0.32528 0.33421 + Eigenvalues --- 0.33600 0.33910 0.34166 0.34380 0.34504 + Eigenvalues --- 0.34616 0.34771 0.35572 0.35720 0.35768 + Eigenvalues --- 0.35839 0.36012 0.36019 0.36025 0.36090 + Eigenvalues --- 0.36113 0.36163 0.36255 0.36259 0.36298 + Eigenvalues --- 0.36377 0.36591 0.36739 0.37304 0.37595 + Eigenvalues --- 0.39059 0.40647 0.41310 0.42089 0.42463 + Eigenvalues --- 0.42514 0.42621 0.43114 0.44355 0.44556 + Eigenvalues --- 0.47017 0.47143 0.47664 0.47816 0.47917 + Eigenvalues --- 0.48049 0.48375 0.48563 0.50902 0.51467 + Eigenvalues --- 0.51649 0.51829 0.59535 0.62197 0.75202 + Eigenvalues --- 0.79119 1.00242 1.37823 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 + RFO step: Lambda=-1.44777948D-07. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00094220 RMS(Int)= 0.00000083 + Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62659 0.00000 0.00000 0.00002 0.00002 2.62661 + R2 2.62704 -0.00001 0.00000 -0.00003 -0.00003 2.62701 + R3 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 + R4 2.62267 -0.00000 0.00000 -0.00001 -0.00001 2.62266 + R5 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 + R6 2.63520 -0.00000 0.00000 0.00001 0.00001 2.63521 + R7 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 + R8 2.62335 -0.00001 0.00000 -0.00002 -0.00002 2.62333 + R9 2.87706 0.00000 0.00000 0.00002 0.00002 2.87708 + R10 2.61524 -0.00000 0.00000 0.00001 0.00001 2.61525 + R11 4.03823 -0.00002 0.00000 -0.00010 -0.00010 4.03814 + R12 2.04459 0.00000 0.00000 -0.00001 -0.00001 2.04458 + R13 3.99144 -0.00000 0.00000 0.00002 0.00002 3.99146 + R14 8.55146 0.00001 0.00000 -0.00187 -0.00187 8.54960 + R15 2.40090 0.00000 0.00000 0.00001 0.00001 2.40091 + R16 2.32801 0.00000 0.00000 0.00000 0.00000 2.32801 + R17 2.52791 0.00001 0.00000 0.00002 0.00002 2.52793 + R18 2.05814 0.00000 0.00000 -0.00000 -0.00000 2.05814 + R19 2.80719 -0.00001 0.00000 -0.00002 -0.00002 2.80717 + R20 3.36419 -0.00000 0.00000 0.00001 0.00001 3.36421 + R21 2.63941 0.00000 0.00000 0.00000 0.00000 2.63941 + R22 2.63746 -0.00001 0.00000 -0.00001 -0.00001 2.63745 + R23 2.62323 -0.00000 0.00000 -0.00000 -0.00000 2.62323 + R24 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 + R25 2.62684 -0.00000 0.00000 -0.00000 -0.00000 2.62683 + R26 2.05016 -0.00000 0.00000 -0.00001 -0.00001 2.05016 + R27 2.63209 0.00000 0.00000 0.00000 0.00000 2.63209 + R28 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 + R29 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 + R30 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 + R31 2.04947 -0.00000 0.00000 -0.00000 -0.00000 2.04947 + R32 2.62705 -0.00000 0.00000 -0.00002 -0.00002 2.62702 + R33 2.62974 0.00000 0.00000 0.00002 0.00002 2.62976 + R34 2.04928 0.00000 0.00000 0.00000 0.00000 2.04929 + R35 2.63561 -0.00000 0.00000 0.00002 0.00002 2.63563 + R36 3.37504 -0.00000 0.00000 -0.00000 -0.00000 3.37504 + R37 2.62015 -0.00000 0.00000 -0.00002 -0.00002 2.62013 + R38 2.04907 -0.00000 0.00000 -0.00001 -0.00001 2.04906 + R39 2.64301 0.00000 0.00000 0.00002 0.00002 2.64303 + R40 2.05174 -0.00000 0.00000 0.00000 0.00000 2.05174 + R41 2.63404 0.00000 0.00000 -0.00002 -0.00002 2.63402 + R42 2.84205 0.00000 0.00000 0.00000 0.00000 2.84205 + R43 2.05114 0.00000 0.00000 -0.00000 -0.00000 2.05114 + R44 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 + R45 2.06337 -0.00000 0.00000 -0.00000 -0.00000 2.06336 + R46 2.06599 -0.00000 0.00000 0.00003 0.00003 2.06601 + R47 3.34171 0.00000 0.00000 0.00000 0.00000 3.34171 + R48 2.65812 0.00001 0.00000 0.00003 0.00003 2.65816 + R49 2.65958 0.00001 0.00000 -0.00001 -0.00001 2.65957 + R50 2.62917 0.00000 0.00000 -0.00002 -0.00002 2.62915 + R51 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 + R52 2.62805 0.00001 0.00000 0.00003 0.00003 2.62808 + R53 2.05191 0.00000 0.00000 -0.00000 -0.00000 2.05191 + R54 2.63650 0.00000 0.00000 0.00003 0.00003 2.63652 + R55 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 + R56 2.63834 0.00000 0.00000 -0.00003 -0.00003 2.63831 + R57 2.05500 -0.00000 0.00000 -0.00001 -0.00001 2.05499 + R58 2.84604 0.00000 0.00000 -0.00001 -0.00001 2.84603 + R59 2.07145 0.00000 0.00000 0.00002 0.00002 2.07147 + R60 2.06633 -0.00001 0.00000 -0.00001 -0.00001 2.06631 + R61 2.06537 -0.00000 0.00000 -0.00003 -0.00003 2.06535 + A1 2.09983 -0.00000 0.00000 -0.00002 -0.00002 2.09981 + A2 2.10337 0.00000 0.00000 0.00000 0.00000 2.10338 + A3 2.07992 0.00000 0.00000 0.00002 0.00002 2.07993 + A4 2.09370 0.00000 0.00000 0.00002 0.00002 2.09371 + A5 2.09542 -0.00000 0.00000 -0.00001 -0.00001 2.09541 + A6 2.09403 -0.00000 0.00000 -0.00001 -0.00001 2.09403 + A7 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 + A8 2.11207 0.00000 0.00000 -0.00002 -0.00002 2.11206 + A9 2.05968 0.00000 0.00000 0.00002 0.00002 2.05970 + A10 2.04990 -0.00000 0.00000 -0.00002 -0.00002 2.04988 + A11 2.10750 0.00001 0.00000 0.00006 0.00006 2.10755 + A12 2.12579 -0.00001 0.00000 -0.00004 -0.00004 2.12575 + A13 2.14573 0.00001 0.00000 0.00002 0.00002 2.14575 + A14 2.03746 -0.00001 0.00000 0.00002 0.00002 2.03748 + A15 2.09999 0.00000 0.00000 -0.00004 -0.00004 2.09995 + A16 2.06573 -0.00000 0.00000 0.00000 0.00000 2.06573 + A17 2.09485 0.00000 0.00000 0.00001 0.00001 2.09485 + A18 2.12248 0.00000 0.00000 -0.00001 -0.00001 2.12248 + A19 1.64219 0.00000 0.00000 -0.00003 -0.00003 1.64216 + A20 1.71809 0.00004 0.00000 0.00040 0.00040 1.71849 + A21 0.91698 0.00001 0.00000 0.00006 0.00006 0.91704 + A22 1.99484 -0.00000 0.00000 -0.00000 -0.00000 1.99484 + A23 2.07374 -0.00000 0.00000 -0.00002 -0.00002 2.07373 + A24 2.21460 0.00001 0.00000 0.00002 0.00002 2.21462 + A25 2.19301 -0.00000 0.00000 0.00000 0.00000 2.19301 + A26 1.95899 -0.00000 0.00000 -0.00005 -0.00005 1.95895 + A27 2.13073 0.00000 0.00000 0.00004 0.00004 2.13076 + A28 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 + A29 2.13170 0.00000 0.00000 0.00004 0.00004 2.13174 + A30 2.07308 -0.00001 0.00000 -0.00005 -0.00005 2.07303 + A31 2.12037 0.00000 0.00000 0.00001 0.00001 2.12039 + A32 2.07731 -0.00001 0.00000 -0.00002 -0.00002 2.07729 + A33 2.08549 0.00000 0.00000 0.00001 0.00001 2.08550 + A34 2.09608 -0.00000 0.00000 -0.00001 -0.00001 2.09606 + A35 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09304 + A36 2.09403 0.00000 0.00000 0.00002 0.00002 2.09405 + A37 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 + A38 2.08599 -0.00000 0.00000 -0.00001 -0.00001 2.08598 + A39 2.09805 0.00000 0.00000 0.00001 0.00001 2.09806 + A40 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09844 + A41 2.08865 0.00000 0.00000 0.00001 0.00001 2.08865 + A42 2.09610 -0.00000 0.00000 -0.00001 -0.00001 2.09609 + A43 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09533 + A44 2.08887 -0.00000 0.00000 -0.00000 -0.00000 2.08887 + A45 2.09896 0.00000 0.00000 0.00001 0.00001 2.09896 + A46 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 + A47 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 + A48 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 + A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 + A50 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 + A51 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 + A52 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 + A53 2.08119 -0.00000 0.00000 -0.00005 -0.00005 2.08114 + A54 2.10951 -0.00000 0.00000 0.00005 0.00005 2.10955 + A55 2.09017 0.00000 0.00000 -0.00001 -0.00001 2.09016 + A56 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 + A57 2.09450 0.00000 0.00000 0.00001 0.00001 2.09450 + A58 2.11526 -0.00000 0.00000 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0.00000 0.00002 0.00002 2.12739 + A77 2.02548 -0.00000 0.00000 -0.00001 -0.00001 2.02547 + A78 2.12658 0.00000 0.00000 -0.00000 -0.00000 2.12657 + A79 2.07720 0.00000 0.00000 0.00000 0.00000 2.07720 + A80 2.07938 -0.00000 0.00000 0.00000 0.00000 2.07938 + A81 2.12625 0.00000 0.00000 0.00001 0.00001 2.12626 + A82 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 + A83 2.08059 -0.00000 0.00000 -0.00003 -0.00003 2.08056 + A84 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 + A85 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 + A86 2.08333 -0.00000 0.00000 -0.00001 -0.00001 2.08333 + A87 2.12220 -0.00000 0.00000 -0.00001 -0.00001 2.12219 + A88 2.07784 -0.00000 0.00000 -0.00000 -0.00000 2.07784 + A89 2.08314 0.00000 0.00000 0.00002 0.00002 2.08316 + A90 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 + A91 2.12119 -0.00001 0.00000 -0.00008 -0.00008 2.12111 + A92 2.11878 0.00001 0.00000 0.00007 0.00007 2.11885 + A93 1.93949 -0.00001 0.00000 -0.00021 -0.00021 1.93927 + A94 1.94413 0.00001 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2.14566 -0.00000 0.00000 0.00021 0.00021 2.14587 + D86 -1.02527 0.00000 0.00000 0.00042 0.00042 -1.02485 + D87 0.02165 -0.00000 0.00000 -0.00002 -0.00002 0.02162 + D88 -3.13025 -0.00000 0.00000 0.00002 0.00002 -3.13023 + D89 -3.12728 -0.00000 0.00000 -0.00003 -0.00003 -3.12730 + D90 0.00400 0.00000 0.00000 0.00002 0.00002 0.00402 + D91 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 + D92 -3.13055 0.00000 0.00000 -0.00018 -0.00018 -3.13072 + D93 -3.13320 0.00000 0.00000 -0.00004 -0.00004 -3.13323 + D94 0.02138 0.00000 0.00000 -0.00022 -0.00022 0.02116 + D95 -0.01769 -0.00000 0.00000 -0.00003 -0.00003 -0.01772 + D96 3.13821 -0.00000 0.00000 0.00006 0.00006 3.13827 + D97 3.11081 -0.00000 0.00000 0.00016 0.00016 3.11097 + D98 -0.01648 -0.00000 0.00000 0.00024 0.00024 -0.01623 + D99 1.26312 -0.00000 0.00000 -0.00306 -0.00306 1.26006 + D100 -2.92641 -0.00000 0.00000 -0.00290 -0.00290 -2.92931 + D101 -0.81455 -0.00000 0.00000 -0.00302 -0.00302 -0.81757 + D102 -1.86508 -0.00000 0.00000 -0.00325 -0.00325 -1.86834 + D103 0.22857 -0.00000 0.00000 -0.00309 -0.00309 0.22548 + D104 2.34043 0.00000 0.00000 -0.00321 -0.00321 2.33723 + D105 1.11105 0.00000 0.00000 -0.00012 -0.00012 1.11092 + D106 -2.04055 -0.00002 0.00000 -0.00024 -0.00024 -2.04079 + D107 3.10405 -0.00003 0.00000 -0.00042 -0.00042 3.10362 + D108 -0.02912 -0.00002 0.00000 -0.00030 -0.00030 -0.02943 + D109 -0.02809 -0.00001 0.00000 -0.00031 -0.00031 -0.02840 + D110 3.12192 0.00000 0.00000 -0.00019 -0.00019 3.12173 + D111 -3.10271 0.00003 0.00000 0.00037 0.00037 -3.10234 + D112 0.02527 0.00002 0.00000 0.00024 0.00024 0.02551 + D113 0.02945 0.00001 0.00000 0.00026 0.00026 0.02971 + D114 -3.12576 -0.00000 0.00000 0.00013 0.00013 -3.12563 + D115 0.00354 -0.00000 0.00000 0.00008 0.00008 0.00362 + D116 -3.14090 0.00001 0.00000 0.00024 0.00024 -3.14066 + D117 3.13670 -0.00001 0.00000 -0.00004 -0.00004 3.13666 + D118 -0.00774 -0.00000 0.00000 0.00012 0.00012 -0.00762 + D119 -0.00631 -0.00000 0.00000 0.00002 0.00002 -0.00629 + D120 3.13704 -0.00001 0.00000 -0.00018 -0.00018 3.13686 + D121 -3.13426 0.00001 0.00000 0.00015 0.00015 -3.13410 + D122 0.00909 0.00000 0.00000 -0.00004 -0.00004 0.00905 + D123 0.02043 0.00001 0.00000 0.00020 0.00020 0.02063 + D124 -3.11100 0.00002 0.00000 0.00075 0.00075 -3.11026 + D125 -3.11831 -0.00000 0.00000 0.00004 0.00004 -3.11826 + D126 0.03345 0.00001 0.00000 0.00059 0.00059 0.03403 + D127 -0.01907 -0.00001 0.00000 -0.00025 -0.00025 -0.01933 + D128 3.11238 -0.00002 0.00000 -0.00080 -0.00080 3.11158 + D129 3.12076 -0.00000 0.00000 -0.00006 -0.00006 3.12070 + D130 -0.03098 -0.00001 0.00000 -0.00060 -0.00060 -0.03158 + D131 1.64665 -0.00001 0.00000 0.00033 0.00033 1.64698 + D132 -2.54936 -0.00002 0.00000 0.00006 0.00006 -2.54930 + D133 -0.44310 0.00000 0.00000 0.00061 0.00061 -0.44249 + D134 -1.48435 0.00000 0.00000 0.00090 0.00090 -1.48345 + D135 0.60283 -0.00001 0.00000 0.00063 0.00063 0.60346 + D136 2.70909 0.00001 0.00000 0.00118 0.00118 2.71026 + Item Value Threshold Converged? + Maximum Force 0.000137 0.000450 YES + RMS Force 0.000011 0.000300 YES + Maximum Displacement 0.005931 0.001800 NO + RMS Displacement 0.000942 0.001200 YES + Predicted change in Energy=-7.239114D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.095247 -1.187754 2.477743 + 2 6 0 2.121162 -2.074202 2.783760 + 3 6 0 2.953224 -2.545277 1.777828 + 4 6 0 2.770798 -2.151828 0.452485 + 5 6 0 1.734884 -1.267481 0.184300 + 6 6 0 0.895554 -0.771446 1.166508 + 7 1 0 0.448424 -0.803655 3.258456 + 8 1 0 2.277283 -2.391113 3.808663 + 9 1 0 3.761959 -3.232185 1.998123 + 10 1 0 0.109437 -0.064468 0.936703 + 11 53 0 1.469699 -0.687369 -1.855171 + 12 6 0 3.679102 -2.681086 -0.648802 + 13 8 0 3.385235 -2.266311 -1.813186 + 14 8 0 4.596692 -3.445158 -0.345691 + 15 6 0 -0.110851 0.647043 -1.427904 + 16 6 0 -1.393563 0.307472 -1.258070 + 17 6 0 -2.373390 1.356082 -0.874611 + 18 6 0 -3.590967 1.496791 -1.544334 + 19 6 0 -2.067861 2.213956 0.183039 + 20 6 0 -4.480464 2.494348 -1.169305 + 21 1 0 -3.838006 0.830338 -2.363475 + 22 6 0 -2.963208 3.208301 0.559731 + 23 1 0 -1.131564 2.091528 0.717231 + 24 6 0 -4.170226 3.350706 -0.115543 + 25 1 0 -5.419667 2.603520 -1.700313 + 26 1 0 -2.717862 3.867195 1.385445 + 27 1 0 -4.870574 4.124502 0.179349 + 28 6 0 -4.567849 -1.805645 -0.713854 + 29 6 0 -3.287745 -1.468305 -0.289491 + 30 6 0 -3.039533 -1.252839 1.065942 + 31 6 0 -4.077660 -1.351018 1.979761 + 32 6 0 -5.372202 -1.688768 1.572016 + 33 6 0 -5.596070 -1.923560 0.216432 + 34 1 0 -4.769279 -1.968095 -1.766962 + 35 1 0 -2.040461 -1.002634 1.405044 + 36 1 0 -3.878000 -1.171321 3.031742 + 37 1 0 -6.591436 -2.190256 -0.124512 + 38 16 0 -1.970484 -1.360569 -1.490735 + 39 1 0 0.223620 1.682748 -1.387530 + 40 6 0 -6.489165 -1.777071 2.575240 + 41 1 0 -6.776720 -0.778195 2.919059 + 42 1 0 -7.373162 -2.251951 2.144834 + 43 1 0 -6.182825 -2.348812 3.455323 + 44 16 0 1.725646 3.796688 -1.310576 + 45 6 0 2.250119 2.943934 0.147101 + 46 6 0 3.381297 2.107891 0.156699 + 47 6 0 1.565748 3.071927 1.370205 + 48 6 0 3.815888 1.474185 1.316537 + 49 1 0 3.934573 1.959864 -0.765672 + 50 6 0 2.005804 2.437175 2.526728 + 51 1 0 0.676864 3.694093 1.412752 + 52 6 0 3.147216 1.633214 2.530677 + 53 1 0 4.696750 0.838268 1.272240 + 54 1 0 1.444644 2.570795 3.448577 + 55 6 0 3.641625 0.978665 3.793739 + 56 1 0 4.278593 1.660790 4.368696 + 57 1 0 2.811610 0.684945 4.442141 + 58 1 0 4.232272 0.086011 3.572808 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1264636 0.0719412 0.0651921 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.8693170949 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.8128386294 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.8037430218 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.97D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000042 -0.000017 0.000022 Ang= -0.01 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72412707. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1639. + Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 2810 798. + Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 406. + Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1384 1352. + Error on total polarization charges = 0.06421 + SCF Done: E(RwB97XD) = -8986.06388237 A.U. after 11 cycles + NFock= 11 Conv=0.47D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000004226 0.000001185 0.000003521 + 2 6 0.000005118 0.000003655 0.000002982 + 3 6 0.000002848 -0.000000052 -0.000001566 + 4 6 0.000000401 -0.000000460 0.000000212 + 5 6 -0.000001820 0.000002685 0.000000592 + 6 6 0.000000063 -0.000000282 0.000000266 + 7 1 0.000000474 0.000001299 0.000000402 + 8 1 0.000001011 0.000001154 0.000000761 + 9 1 0.000000167 -0.000000016 0.000000812 + 10 1 -0.000003114 0.000001814 0.000000644 + 11 53 -0.000000498 -0.000002441 -0.000000505 + 12 6 -0.000004402 -0.000003029 0.000004772 + 13 8 -0.000000594 -0.000002197 0.000001982 + 14 8 -0.000001084 0.000001171 0.000000604 + 15 6 -0.000012432 -0.000011194 -0.000004656 + 16 6 0.000000715 -0.000000118 -0.000001590 + 17 6 0.000000026 -0.000001358 -0.000000451 + 18 6 -0.000000546 0.000000495 -0.000000387 + 19 6 -0.000001448 -0.000001029 -0.000001386 + 20 6 -0.000001362 -0.000001389 -0.000000892 + 21 1 -0.000000949 -0.000000435 0.000000547 + 22 6 0.000000066 0.000000289 -0.000001119 + 23 1 0.000000519 0.000000294 -0.000000527 + 24 6 0.000000599 -0.000000563 -0.000000062 + 25 1 -0.000000684 -0.000001331 -0.000000506 + 26 1 0.000000223 0.000000434 -0.000002013 + 27 1 -0.000000305 -0.000000401 -0.000001450 + 28 6 0.000000132 -0.000000042 0.000001631 + 29 6 -0.000002102 0.000003114 0.000001046 + 30 6 -0.000000833 0.000000606 0.000001044 + 31 6 0.000002513 0.000003272 0.000000201 + 32 6 -0.000002489 -0.000005832 0.000001882 + 33 6 0.000000225 0.000003825 0.000003071 + 34 1 -0.000001087 -0.000000540 0.000002700 + 35 1 0.000000492 -0.000000218 -0.000001890 + 36 1 0.000001073 0.000000051 0.000001546 + 37 1 -0.000000169 -0.000001604 0.000003177 + 38 16 0.000004154 -0.000003455 0.000004245 + 39 1 -0.000001681 0.000000521 0.000001119 + 40 6 -0.000000800 -0.000004772 0.000005036 + 41 1 0.000001691 0.000005524 0.000001543 + 42 1 0.000003270 0.000004163 0.000001070 + 43 1 0.000001848 0.000004790 0.000001537 + 44 16 0.000003094 0.000002556 -0.000001215 + 45 6 0.000004424 -0.000007972 -0.000007477 + 46 6 -0.000002057 0.000007974 -0.000004855 + 47 6 -0.000001058 -0.000000658 0.000006168 + 48 6 -0.000000822 0.000001283 0.000002932 + 49 1 -0.000000213 -0.000000941 -0.000001734 + 50 6 -0.000002788 0.000007569 -0.000003269 + 51 1 -0.000000483 -0.000000152 -0.000002315 + 52 6 0.000013638 -0.000013476 -0.000014282 + 53 1 -0.000000714 -0.000000178 -0.000001464 + 54 1 0.000000599 0.000001492 -0.000001428 + 55 6 -0.000003447 0.000006484 0.000005494 + 56 1 0.000001301 0.000001644 0.000000339 + 57 1 -0.000000044 -0.000001073 -0.000001705 + 58 1 -0.000004885 -0.000002132 -0.000005135 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000014282 RMS 0.000003356 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000071296 RMS 0.000005912 + Search for a local minimum. + Step number 89 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 64 65 66 67 68 + 69 70 71 72 73 + 74 75 76 77 78 + 79 80 81 82 83 + 84 85 86 87 88 + 89 + DE= -3.04D-09 DEPred=-7.24D-08 R= 4.21D-02 + Trust test= 4.21D-02 RLast= 8.30D-03 DXMaxT set to 5.00D-02 + ITU= -1 -1 0 0 0 1 -1 0 -1 0 0 1 1 -1 -1 1 -1 -1 0 -1 + ITU= 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 + ITU= 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 1 + ITU= -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 1 + ITU= 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00013 0.00036 0.00258 0.00409 0.00712 + Eigenvalues --- 0.00767 0.01100 0.01249 0.01411 0.01513 + Eigenvalues --- 0.01630 0.01708 0.01754 0.01772 0.01791 + Eigenvalues --- 0.01798 0.01821 0.01844 0.01869 0.01911 + Eigenvalues --- 0.02028 0.02091 0.02112 0.02180 0.02233 + Eigenvalues --- 0.02271 0.02295 0.02378 0.02393 0.02436 + Eigenvalues --- 0.02514 0.02531 0.02573 0.02601 0.02626 + Eigenvalues --- 0.02641 0.02717 0.02755 0.02850 0.02861 + Eigenvalues --- 0.02913 0.02937 0.02977 0.03016 0.03272 + Eigenvalues --- 0.03587 0.04168 0.04748 0.05057 0.05598 + Eigenvalues --- 0.05664 0.05809 0.06071 0.06894 0.09071 + Eigenvalues --- 0.10323 0.10359 0.10744 0.11138 0.11276 + Eigenvalues --- 0.11325 0.11366 0.11416 0.11570 0.11776 + Eigenvalues --- 0.11780 0.11934 0.12064 0.12185 0.12208 + Eigenvalues --- 0.12237 0.12378 0.12520 0.12571 0.12629 + Eigenvalues --- 0.12703 0.13012 0.13736 0.14281 0.14452 + Eigenvalues --- 0.14510 0.14792 0.14986 0.16304 0.17007 + Eigenvalues --- 0.17163 0.17524 0.17924 0.18078 0.18918 + Eigenvalues --- 0.19095 0.19159 0.19307 0.19405 0.19437 + Eigenvalues --- 0.19516 0.19549 0.19659 0.20181 0.20343 + Eigenvalues --- 0.21543 0.22305 0.22433 0.23771 0.24475 + Eigenvalues --- 0.25744 0.27096 0.27477 0.28413 0.28744 + Eigenvalues --- 0.29726 0.30993 0.32157 0.32477 0.33301 + Eigenvalues --- 0.33623 0.33856 0.34173 0.34337 0.34486 + Eigenvalues --- 0.34626 0.34712 0.35580 0.35720 0.35765 + Eigenvalues --- 0.35837 0.36010 0.36016 0.36028 0.36093 + Eigenvalues --- 0.36104 0.36151 0.36247 0.36263 0.36294 + Eigenvalues --- 0.36361 0.36606 0.36701 0.37272 0.37695 + Eigenvalues --- 0.39039 0.40537 0.40895 0.42184 0.42498 + Eigenvalues --- 0.42562 0.42669 0.43264 0.43427 0.44623 + Eigenvalues --- 0.47032 0.47147 0.47410 0.47824 0.47935 + Eigenvalues --- 0.48040 0.48254 0.48438 0.50810 0.51391 + Eigenvalues --- 0.51656 0.51817 0.59533 0.60874 0.74061 + Eigenvalues --- 0.79070 1.02213 1.41661 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 + RFO step: Lambda=-8.93492140D-08. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T RFO-DIIS coefs: 0.30669 0.32137 0.61070 -0.23875 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00096613 RMS(Int)= 0.00000141 + Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000001 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62661 0.00000 -0.00001 -0.00001 -0.00002 2.62659 + R2 2.62701 0.00001 0.00002 0.00001 0.00003 2.62704 + R3 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 + R4 2.62266 0.00000 -0.00000 0.00001 0.00001 2.62267 + R5 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 + R6 2.63521 -0.00000 -0.00000 -0.00000 -0.00001 2.63521 + R7 2.04791 0.00000 0.00000 -0.00000 0.00000 2.04791 + R8 2.62333 0.00000 0.00002 0.00000 0.00002 2.62335 + R9 2.87708 -0.00000 -0.00002 0.00001 -0.00001 2.87707 + R10 2.61525 0.00000 0.00000 -0.00002 -0.00001 2.61523 + R11 4.03814 0.00001 0.00006 -0.00005 0.00002 4.03815 + R12 2.04458 0.00000 0.00001 -0.00001 -0.00000 2.04458 + R13 3.99146 -0.00000 0.00000 -0.00007 -0.00007 3.99139 + R14 8.54960 0.00000 0.00175 0.00052 0.00227 8.55187 + R15 2.40091 -0.00000 -0.00000 0.00000 0.00000 2.40091 + R16 2.32801 -0.00000 -0.00000 -0.00000 -0.00001 2.32801 + R17 2.52793 -0.00001 -0.00002 0.00001 -0.00001 2.52792 + R18 2.05814 0.00000 0.00000 -0.00001 -0.00000 2.05814 + R19 2.80717 0.00000 -0.00000 -0.00000 -0.00001 2.80717 + R20 3.36421 -0.00000 -0.00002 0.00002 0.00000 3.36421 + R21 2.63941 0.00000 -0.00000 -0.00000 -0.00000 2.63941 + R22 2.63745 0.00000 0.00001 -0.00001 -0.00000 2.63745 + R23 2.62323 -0.00000 -0.00000 -0.00000 -0.00000 2.62323 + R24 2.04944 -0.00000 -0.00000 0.00000 0.00000 2.04944 + R25 2.62683 0.00000 0.00000 -0.00000 0.00000 2.62684 + R26 2.05016 0.00000 0.00000 0.00000 0.00001 2.05016 + R27 2.63209 0.00000 0.00001 -0.00000 0.00000 2.63209 + R28 2.04928 -0.00000 -0.00000 0.00000 -0.00000 2.04928 + R29 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62745 + R30 2.04941 0.00000 -0.00000 -0.00000 -0.00000 2.04941 + R31 2.04947 0.00000 -0.00000 0.00000 0.00000 2.04947 + R32 2.62702 -0.00000 0.00001 -0.00000 0.00001 2.62703 + R33 2.62976 0.00000 -0.00001 0.00000 -0.00000 2.62976 + R34 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04928 + R35 2.63563 -0.00000 -0.00002 0.00000 -0.00001 2.63562 + R36 3.37504 -0.00000 -0.00002 0.00002 -0.00001 3.37503 + R37 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 + R38 2.04906 -0.00000 0.00001 -0.00000 0.00001 2.04906 + R39 2.64303 0.00000 -0.00000 -0.00000 -0.00001 2.64302 + R40 2.05174 0.00000 -0.00000 0.00000 -0.00000 2.05174 + R41 2.63402 0.00000 0.00001 0.00000 0.00001 2.63403 + R42 2.84205 0.00000 -0.00000 -0.00000 -0.00000 2.84205 + R43 2.05114 -0.00000 -0.00000 -0.00000 -0.00000 2.05113 + R44 2.06893 0.00000 0.00002 0.00000 0.00002 2.06895 + R45 2.06336 -0.00000 -0.00000 -0.00000 -0.00001 2.06336 + R46 2.06601 -0.00000 -0.00002 -0.00000 -0.00002 2.06600 + R47 3.34171 -0.00000 -0.00001 0.00002 0.00001 3.34172 + R48 2.65816 -0.00001 -0.00000 0.00001 0.00001 2.65816 + R49 2.65957 0.00001 0.00001 -0.00002 -0.00001 2.65956 + R50 2.62915 0.00000 0.00001 -0.00001 -0.00001 2.62914 + R51 2.05172 -0.00000 0.00000 -0.00001 -0.00001 2.05171 + R52 2.62808 -0.00000 -0.00002 0.00002 0.00000 2.62808 + R53 2.05191 0.00000 0.00000 0.00000 0.00000 2.05191 + R54 2.63652 -0.00001 -0.00001 0.00000 -0.00000 2.63652 + R55 2.05474 -0.00000 0.00000 -0.00000 0.00000 2.05474 + R56 2.63831 0.00001 0.00001 -0.00002 -0.00000 2.63831 + R57 2.05499 0.00000 0.00000 -0.00000 0.00000 2.05500 + R58 2.84603 0.00000 0.00001 -0.00000 0.00001 2.84604 + R59 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 + R60 2.06631 0.00000 -0.00001 0.00000 -0.00000 2.06631 + R61 2.06535 0.00000 0.00002 0.00001 0.00003 2.06537 + A1 2.09981 0.00000 0.00002 -0.00001 0.00001 2.09982 + A2 2.10338 -0.00000 0.00000 -0.00000 0.00000 2.10338 + A3 2.07993 -0.00000 -0.00002 0.00001 -0.00001 2.07992 + A4 2.09371 -0.00000 -0.00002 0.00000 -0.00001 2.09370 + A5 2.09541 0.00000 0.00001 -0.00000 0.00001 2.09542 + A6 2.09403 0.00000 0.00001 -0.00000 0.00001 2.09403 + A7 2.11142 0.00000 0.00000 0.00000 0.00000 2.11143 + A8 2.11206 0.00000 0.00001 -0.00000 0.00001 2.11207 + A9 2.05970 -0.00000 -0.00001 -0.00000 -0.00001 2.05969 + A10 2.04988 0.00000 0.00002 -0.00001 0.00001 2.04989 + A11 2.10755 -0.00001 -0.00007 0.00003 -0.00004 2.10751 + A12 2.12575 0.00000 0.00005 -0.00002 0.00003 2.12578 + A13 2.14575 -0.00000 -0.00003 0.00002 -0.00001 2.14574 + A14 2.03748 -0.00000 -0.00004 0.00001 -0.00003 2.03746 + A15 2.09995 0.00001 0.00007 -0.00003 0.00004 2.09999 + A16 2.06573 -0.00000 0.00000 -0.00000 0.00000 2.06573 + A17 2.09485 -0.00000 -0.00002 0.00001 -0.00000 2.09485 + A18 2.12248 0.00000 0.00001 -0.00001 0.00000 2.12248 + A19 1.64216 -0.00001 -0.00007 -0.00003 -0.00010 1.64206 + A20 1.71849 -0.00003 -0.00054 0.00021 -0.00033 1.71816 + A21 0.91704 0.00001 0.00006 -0.00028 -0.00022 0.91682 + A22 1.99484 0.00000 0.00002 -0.00001 0.00001 1.99485 + A23 2.07373 -0.00000 -0.00000 0.00000 -0.00000 2.07373 + A24 2.21462 -0.00000 -0.00001 0.00000 -0.00001 2.21461 + A25 2.19301 0.00000 -0.00006 0.00002 -0.00004 2.19297 + A26 1.95895 0.00000 0.00005 0.00001 0.00006 1.95901 + A27 2.13076 -0.00000 0.00002 -0.00003 -0.00002 2.13075 + A28 2.07837 -0.00000 0.00001 -0.00000 0.00001 2.07838 + A29 2.13174 -0.00000 -0.00009 0.00005 -0.00004 2.13171 + A30 2.07303 0.00000 0.00008 -0.00005 0.00003 2.07306 + A31 2.12039 0.00000 -0.00002 0.00001 -0.00001 2.12037 + A32 2.07729 -0.00000 0.00001 -0.00001 0.00000 2.07730 + A33 2.08550 -0.00000 0.00001 0.00000 0.00001 2.08551 + A34 2.09606 0.00000 0.00000 0.00000 0.00000 2.09607 + A35 2.09304 0.00000 -0.00001 -0.00000 -0.00001 2.09303 + A36 2.09405 -0.00000 0.00000 0.00000 0.00001 2.09405 + A37 2.09907 0.00000 -0.00001 -0.00000 -0.00001 2.09906 + A38 2.08598 0.00000 0.00001 -0.00000 0.00001 2.08599 + A39 2.09806 -0.00000 -0.00000 0.00000 0.00000 2.09806 + A40 2.09844 0.00000 -0.00001 -0.00000 -0.00001 2.09843 + A41 2.08865 -0.00000 -0.00000 0.00000 0.00000 2.08865 + A42 2.09609 0.00000 0.00001 -0.00000 0.00001 2.09610 + A43 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09534 + A44 2.08887 0.00000 0.00000 0.00000 0.00000 2.08888 + A45 2.09896 -0.00000 -0.00000 -0.00000 -0.00001 2.09896 + A46 2.09189 -0.00000 0.00000 0.00000 0.00000 2.09190 + A47 2.09503 -0.00000 -0.00000 0.00000 -0.00000 2.09503 + A48 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 + A49 2.09079 -0.00000 -0.00001 -0.00000 -0.00001 2.09078 + A50 2.09883 0.00000 0.00000 0.00001 0.00001 2.09884 + A51 2.09353 0.00000 0.00001 -0.00001 0.00000 2.09353 + A52 2.09212 0.00000 0.00001 -0.00001 0.00001 2.09213 + A53 2.08114 0.00001 0.00000 0.00006 0.00006 2.08121 + A54 2.10955 -0.00001 -0.00002 -0.00005 -0.00007 2.10948 + A55 2.09016 0.00000 -0.00000 0.00001 0.00001 2.09017 + A56 2.09850 -0.00000 -0.00002 -0.00000 -0.00002 2.09848 + A57 2.09450 0.00000 0.00002 -0.00001 0.00001 2.09452 + A58 2.11527 -0.00000 -0.00000 -0.00001 -0.00001 2.11526 + A59 2.08195 0.00000 0.00001 0.00000 0.00001 2.08196 + A60 2.08592 0.00000 -0.00000 0.00000 0.00000 2.08592 + A61 2.06333 -0.00000 0.00000 0.00000 0.00001 2.06333 + A62 2.10264 -0.00000 0.00002 -0.00002 0.00000 2.10265 + A63 2.11714 0.00000 -0.00003 0.00001 -0.00001 2.11713 + A64 2.11437 -0.00000 0.00000 0.00000 0.00000 2.11437 + A65 2.08106 -0.00000 -0.00000 0.00000 0.00000 2.08106 + A66 2.08767 0.00000 0.00000 -0.00000 -0.00000 2.08766 + A67 1.77995 -0.00001 0.00010 -0.00010 0.00000 1.77995 + A68 1.92941 -0.00000 -0.00003 -0.00003 -0.00006 1.92935 + A69 1.94322 -0.00000 -0.00002 0.00003 0.00001 1.94323 + A70 1.93861 0.00000 0.00004 0.00000 0.00004 1.93866 + A71 1.88383 -0.00000 -0.00005 -0.00000 -0.00005 1.88378 + A72 1.87331 -0.00000 0.00001 -0.00002 -0.00001 1.87330 + A73 1.89307 0.00000 0.00004 0.00003 0.00007 1.89314 + A74 1.20045 -0.00007 0.00039 -0.00033 0.00005 1.20050 + A75 2.13028 -0.00001 0.00002 -0.00004 -0.00002 2.13026 + A76 2.12739 0.00001 -0.00002 0.00004 0.00002 2.12742 + A77 2.02547 0.00000 0.00000 -0.00000 0.00000 2.02547 + A78 2.12657 0.00000 0.00001 -0.00000 0.00001 2.12658 + A79 2.07720 -0.00000 -0.00000 0.00001 0.00000 2.07721 + A80 2.07938 -0.00000 -0.00000 -0.00000 -0.00001 2.07937 + A81 2.12626 -0.00000 -0.00001 0.00000 -0.00000 2.12625 + A82 2.07629 0.00000 -0.00001 -0.00000 -0.00001 2.07628 + A83 2.08056 0.00000 0.00001 -0.00000 0.00001 2.08057 + A84 2.12215 -0.00000 -0.00001 0.00000 -0.00000 2.12214 + A85 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 + A86 2.08333 0.00000 0.00001 -0.00000 0.00000 2.08333 + A87 2.12219 -0.00000 0.00001 -0.00000 0.00001 2.12220 + A88 2.07784 -0.00000 0.00000 -0.00001 -0.00000 2.07783 + A89 2.08316 0.00000 -0.00002 0.00001 -0.00000 2.08316 + A90 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 + A91 2.12111 0.00001 0.00003 -0.00003 -0.00001 2.12110 + A92 2.11885 -0.00001 -0.00002 0.00003 0.00001 2.11886 + A93 1.93927 0.00001 0.00015 0.00001 0.00016 1.93943 + A94 1.94429 -0.00000 -0.00009 -0.00002 -0.00010 1.94418 + A95 1.94212 -0.00001 -0.00014 -0.00002 -0.00015 1.94197 + A96 1.87257 -0.00000 0.00008 0.00005 0.00013 1.87270 + A97 1.87574 0.00000 0.00011 0.00001 0.00013 1.87587 + A98 1.88673 -0.00000 -0.00011 -0.00003 -0.00015 1.88658 + D1 0.00232 -0.00000 0.00003 -0.00001 0.00002 0.00234 + D2 3.13461 0.00000 0.00003 0.00000 0.00003 3.13464 + D3 -3.12705 -0.00000 0.00001 -0.00003 -0.00001 -3.12706 + D4 0.00523 0.00000 0.00002 -0.00002 -0.00000 0.00523 + D5 0.00686 -0.00000 -0.00007 -0.00003 -0.00009 0.00677 + D6 -3.11805 0.00000 0.00005 -0.00006 -0.00002 -3.11807 + D7 3.13639 -0.00000 -0.00005 -0.00001 -0.00006 3.13633 + D8 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0.00005 0.00011 -0.00890 + D26 3.11562 0.00000 -0.00006 0.00009 0.00003 3.11565 + D27 3.12901 0.00001 0.00007 0.00011 0.00018 3.12918 + D28 -0.02954 0.00001 -0.00005 0.00014 0.00010 -0.02944 + D29 -3.09210 -0.00001 -0.00027 0.00021 -0.00006 -3.09217 + D30 -2.17207 0.00001 -0.00021 -0.00008 -0.00029 -2.17237 + D31 0.05285 -0.00001 -0.00028 0.00016 -0.00013 0.05272 + D32 0.97287 0.00000 -0.00022 -0.00014 -0.00035 0.97252 + D33 -1.43136 -0.00001 0.00065 -0.00057 0.00008 -1.43129 + D34 1.74243 -0.00002 0.00025 -0.00034 -0.00009 1.74233 + D35 -3.13362 0.00002 0.00128 -0.00087 0.00041 -3.13321 + D36 0.04017 0.00001 0.00087 -0.00063 0.00024 0.04041 + D37 0.21313 -0.00002 -0.00023 0.00051 0.00028 0.21340 + D38 1.76076 -0.00000 0.00010 0.00026 0.00036 1.76112 + D39 3.07286 -0.00000 -0.00022 0.00006 -0.00016 3.07270 + D40 -0.07842 -0.00000 -0.00009 0.00003 -0.00006 -0.07848 + D41 -0.10391 -0.00000 0.00022 -0.00020 0.00002 -0.10389 + D42 3.02800 0.00000 0.00035 -0.00023 0.00012 3.02812 + D43 2.29825 -0.00000 -0.00022 0.00015 -0.00007 2.29818 + D44 -0.84798 -0.00000 -0.00024 0.00015 -0.00010 -0.84808 + D45 -0.83399 -0.00000 -0.00034 0.00017 -0.00017 -0.83415 + D46 2.30297 -0.00000 -0.00037 0.00017 -0.00019 2.30277 + D47 2.57186 -0.00000 0.00056 -0.00037 0.00019 2.57205 + D48 -0.57938 -0.00000 0.00069 -0.00040 0.00029 -0.57910 + D49 -3.13191 -0.00000 -0.00003 0.00001 -0.00002 -3.13193 + D50 0.00144 -0.00000 -0.00001 0.00001 -0.00000 0.00144 + D51 0.01434 -0.00000 -0.00000 0.00001 0.00000 0.01434 + D52 -3.13549 -0.00000 0.00001 0.00001 0.00003 -3.13546 + D53 3.13646 0.00000 -0.00000 -0.00000 -0.00001 3.13646 + D54 -0.01810 0.00000 0.00006 -0.00001 0.00005 -0.01805 + D55 -0.00967 0.00000 -0.00003 -0.00000 -0.00003 -0.00970 + D56 3.11895 0.00000 0.00003 -0.00001 0.00003 3.11897 + D57 -0.01149 0.00000 0.00001 -0.00001 0.00001 -0.01148 + D58 3.13124 0.00000 0.00002 0.00001 0.00002 3.13126 + D59 3.13835 0.00000 -0.00000 -0.00001 -0.00001 3.13833 + D60 -0.00211 0.00000 -0.00000 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-3.13845 0.00000 0.00004 0.00001 0.00005 -3.13840 + D79 -3.11442 -0.00000 -0.00004 -0.00000 -0.00004 -3.11447 + D80 0.01283 0.00000 0.00003 0.00000 0.00003 0.01286 + D81 -0.02185 -0.00000 -0.00006 0.00000 -0.00006 -0.02191 + D82 3.12710 -0.00000 -0.00004 -0.00002 -0.00006 3.12704 + D83 -3.13413 0.00000 0.00014 -0.00006 0.00008 -3.13405 + D84 0.01482 0.00000 0.00016 -0.00008 0.00008 0.01489 + D85 2.14587 0.00000 0.00036 -0.00028 0.00008 2.14595 + D86 -1.02485 -0.00000 0.00016 -0.00022 -0.00006 -1.02491 + D87 0.02162 0.00000 0.00005 -0.00001 0.00004 0.02166 + D88 -3.13023 -0.00000 -0.00000 -0.00002 -0.00002 -3.13026 + D89 -3.12730 0.00000 0.00003 0.00000 0.00004 -3.12727 + D90 0.00402 -0.00000 -0.00002 -0.00000 -0.00002 0.00400 + D91 -0.00193 0.00000 -0.00003 0.00002 -0.00001 -0.00194 + D92 -3.13072 0.00000 0.00009 0.00011 0.00020 -3.13052 + D93 -3.13323 0.00000 0.00002 0.00003 0.00005 -3.13318 + D94 0.02116 0.00000 0.00015 0.00012 0.00026 0.02142 + D95 -0.01772 0.00000 0.00002 -0.00001 0.00001 -0.01771 + D96 3.13827 -0.00000 -0.00005 -0.00002 -0.00007 3.13820 + D97 3.11097 -0.00000 -0.00010 -0.00011 -0.00021 3.11076 + D98 -0.01623 -0.00000 -0.00017 -0.00011 -0.00028 -0.01652 + D99 1.26006 -0.00000 0.00134 -0.00008 0.00126 1.26132 + D100 -2.92931 -0.00000 0.00125 -0.00009 0.00116 -2.92814 + D101 -0.81757 0.00000 0.00132 -0.00003 0.00129 -0.81628 + D102 -1.86834 0.00000 0.00147 0.00002 0.00149 -1.86685 + D103 0.22548 -0.00000 0.00138 0.00001 0.00138 0.22687 + D104 2.33723 0.00000 0.00145 0.00006 0.00151 2.33873 + D105 1.11092 -0.00000 0.00035 -0.00045 -0.00010 1.11082 + D106 -2.04079 0.00001 0.00043 -0.00040 0.00002 -2.04077 + D107 3.10362 0.00002 0.00037 0.00001 0.00038 3.10400 + D108 -0.02943 0.00001 0.00030 -0.00006 0.00023 -0.02919 + D109 -0.02840 0.00000 0.00030 -0.00003 0.00026 -0.02814 + D110 3.12173 -0.00000 0.00022 -0.00011 0.00012 3.12185 + D111 -3.10234 -0.00001 -0.00029 -0.00005 -0.00034 -3.10268 + D112 0.02551 -0.00001 -0.00016 -0.00005 -0.00021 0.02530 + D113 0.02971 -0.00000 -0.00022 -0.00001 -0.00023 0.02948 + D114 -3.12563 0.00000 -0.00009 -0.00001 -0.00010 -3.12573 + D115 0.00362 -0.00000 -0.00010 0.00005 -0.00005 0.00357 + D116 -3.14066 -0.00001 -0.00024 0.00004 -0.00020 -3.14086 + D117 3.13666 0.00001 -0.00003 0.00013 0.00010 3.13676 + D118 -0.00762 0.00000 -0.00017 0.00012 -0.00005 -0.00767 + D119 -0.00629 -0.00000 -0.00005 0.00003 -0.00003 -0.00632 + D120 3.13686 0.00000 0.00016 0.00001 0.00017 3.13703 + D121 -3.13410 -0.00001 -0.00018 0.00003 -0.00016 -3.13426 + D122 0.00905 -0.00000 0.00003 0.00001 0.00004 0.00909 + D123 0.02063 -0.00001 -0.00017 -0.00003 -0.00021 0.02043 + D124 -3.11026 -0.00001 -0.00046 0.00003 -0.00043 -3.11069 + D125 -3.11826 0.00000 -0.00004 -0.00002 -0.00006 -3.11832 + D126 0.03403 -0.00000 -0.00033 0.00004 -0.00029 0.03375 + D127 -0.01933 0.00001 0.00025 -0.00001 0.00024 -0.01908 + D128 3.11158 0.00001 0.00054 -0.00007 0.00047 3.11205 + D129 3.12070 -0.00000 0.00004 0.00001 0.00005 3.12075 + D130 -0.03158 0.00000 0.00033 -0.00005 0.00027 -0.03131 + D131 1.64698 0.00000 -0.00356 -0.00015 -0.00371 1.64327 + D132 -2.54930 0.00000 -0.00342 -0.00010 -0.00351 -2.55281 + D133 -0.44249 -0.00000 -0.00371 -0.00016 -0.00388 -0.44637 + D134 -1.48345 -0.00000 -0.00386 -0.00009 -0.00395 -1.48740 + D135 0.60346 0.00000 -0.00372 -0.00003 -0.00375 0.59971 + D136 2.71026 -0.00001 -0.00401 -0.00010 -0.00411 2.70615 + Item Value Threshold Converged? + Maximum Force 0.000071 0.000450 YES + RMS Force 0.000006 0.000300 YES + Maximum Displacement 0.009072 0.001800 NO + RMS Displacement 0.000966 0.001200 YES + Predicted change in Energy=-4.216903D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.095388 -1.186242 2.478006 + 2 6 0 2.121207 -2.072647 2.784431 + 3 6 0 2.953085 -2.544428 1.778672 + 4 6 0 2.770589 -2.151698 0.453130 + 5 6 0 1.734770 -1.267344 0.184533 + 6 6 0 0.895577 -0.770688 1.166535 + 7 1 0 0.448697 -0.801597 3.258561 + 8 1 0 2.277396 -2.388985 3.809502 + 9 1 0 3.761744 -3.231332 1.999261 + 10 1 0 0.109521 -0.063747 0.936413 + 11 53 0 1.469667 -0.688211 -1.855236 + 12 6 0 3.678771 -2.681698 -0.647891 + 13 8 0 3.385029 -2.267412 -1.812480 + 14 8 0 4.596167 -3.445850 -0.344407 + 15 6 0 -0.110762 0.646440 -1.428451 + 16 6 0 -1.393449 0.306944 -1.258333 + 17 6 0 -2.373212 1.355681 -0.875070 + 18 6 0 -3.590837 1.496232 -1.544735 + 19 6 0 -2.067587 2.213812 0.182343 + 20 6 0 -4.480299 2.493889 -1.169892 + 21 1 0 -3.837944 0.829555 -2.363674 + 22 6 0 -2.962885 3.208283 0.558830 + 23 1 0 -1.131237 2.091526 0.716481 + 24 6 0 -4.169963 3.350514 -0.116374 + 25 1 0 -5.419549 2.602920 -1.700844 + 26 1 0 -2.717466 3.867399 1.384344 + 27 1 0 -4.870279 4.124393 0.178377 + 28 6 0 -4.567763 -1.806046 -0.713266 + 29 6 0 -3.287680 -1.468405 -0.289065 + 30 6 0 -3.039455 -1.252362 1.066266 + 31 6 0 -4.077559 -1.350197 1.980152 + 32 6 0 -5.372079 -1.688213 1.572574 + 33 6 0 -5.595957 -1.923613 0.217092 + 34 1 0 -4.769192 -1.969008 -1.766294 + 35 1 0 -2.040378 -1.001975 1.405228 + 36 1 0 -3.877885 -1.170073 3.032057 + 37 1 0 -6.591298 -2.190588 -0.123704 + 38 16 0 -1.970338 -1.361211 -1.490262 + 39 1 0 0.223718 1.682154 -1.388427 + 40 6 0 -6.489081 -1.775889 2.575804 + 41 1 0 -6.777482 -0.776682 2.917982 + 42 1 0 -7.372662 -2.252104 2.146023 + 43 1 0 -6.182398 -2.345956 3.456841 + 44 16 0 1.725160 3.797136 -1.311067 + 45 6 0 2.250027 2.944705 0.146664 + 46 6 0 3.381278 2.108752 0.156141 + 47 6 0 1.565859 3.072754 1.369870 + 48 6 0 3.815948 1.474938 1.315887 + 49 1 0 3.934469 1.960771 -0.766285 + 50 6 0 2.006022 2.437928 2.526313 + 51 1 0 0.676985 3.694928 1.412526 + 52 6 0 3.147322 1.633809 2.530073 + 53 1 0 4.696754 0.838953 1.271450 + 54 1 0 1.444926 2.571467 3.448214 + 55 6 0 3.641513 0.978691 3.792930 + 56 1 0 4.281777 1.659009 4.366365 + 57 1 0 2.811458 0.688276 4.442767 + 58 1 0 4.228568 0.083729 3.571692 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1264522 0.0719453 0.0651927 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.8491872001 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.7927046555 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.7836097451 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.97D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000148 -0.000006 0.000005 Ang= 0.02 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72383232. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1022. + Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1352 837. + Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 410. + Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3620 1352. + Error on total polarization charges = 0.06421 + SCF Done: E(RwB97XD) = -8986.06388261 A.U. after 11 cycles + NFock= 11 Conv=0.66D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000002718 0.000003181 -0.000001378 + 2 6 0.000001324 0.000001484 0.000001048 + 3 6 -0.000000135 -0.000000004 -0.000000204 + 4 6 0.000002335 0.000005266 0.000004952 + 5 6 0.000006251 -0.000011166 -0.000000289 + 6 6 0.000005893 0.000000479 0.000006390 + 7 1 0.000000520 0.000000795 -0.000000017 + 8 1 0.000001628 0.000001704 0.000000410 + 9 1 -0.000000177 0.000000839 0.000001918 + 10 1 -0.000002306 0.000001440 0.000003571 + 11 53 0.000007667 -0.000007676 0.000004850 + 12 6 -0.000007865 -0.000000312 -0.000002693 + 13 8 -0.000002592 0.000002096 0.000001219 + 14 8 0.000002803 -0.000003361 0.000002968 + 15 6 -0.000007820 -0.000000391 -0.000009737 + 16 6 -0.000002887 -0.000000515 0.000001857 + 17 6 -0.000002055 -0.000002477 -0.000000363 + 18 6 -0.000002431 0.000000305 -0.000000470 + 19 6 0.000002214 0.000001519 -0.000005821 + 20 6 -0.000000728 -0.000002402 0.000000853 + 21 1 -0.000001103 0.000000258 -0.000000305 + 22 6 -0.000002133 -0.000002221 0.000000865 + 23 1 -0.000001175 0.000000087 -0.000000431 + 24 6 0.000001415 -0.000000066 -0.000001370 + 25 1 -0.000000528 -0.000000685 -0.000000836 + 26 1 0.000000575 0.000000117 -0.000001670 + 27 1 -0.000000163 -0.000000282 -0.000001687 + 28 6 0.000002252 0.000001357 0.000000813 + 29 6 0.000000450 -0.000006130 0.000006540 + 30 6 0.000000178 0.000003617 0.000005999 + 31 6 0.000002552 -0.000003053 0.000000791 + 32 6 -0.000000864 0.000006553 -0.000001195 + 33 6 0.000000940 -0.000002776 0.000004533 + 34 1 -0.000000661 -0.000000272 0.000002105 + 35 1 -0.000001644 0.000000707 -0.000000171 + 36 1 0.000001643 0.000002024 0.000000857 + 37 1 -0.000000460 0.000001156 0.000002000 + 38 16 -0.000003699 0.000002998 -0.000003078 + 39 1 0.000000364 0.000002643 0.000001762 + 40 6 0.000001452 0.000001993 0.000003933 + 41 1 0.000001090 0.000001950 0.000001335 + 42 1 0.000001010 0.000000852 0.000001900 + 43 1 0.000000075 0.000001100 0.000002884 + 44 16 0.000002857 0.000001420 0.000000567 + 45 6 -0.000001962 -0.000004977 -0.000007474 + 46 6 -0.000001735 -0.000001753 0.000002576 + 47 6 -0.000001390 0.000002685 -0.000007308 + 48 6 -0.000002643 -0.000000982 -0.000007023 + 49 1 -0.000000466 -0.000001720 -0.000003633 + 50 6 -0.000003207 -0.000002106 0.000000538 + 51 1 -0.000000500 -0.000000594 -0.000000656 + 52 6 0.000003285 0.000011518 0.000001587 + 53 1 0.000000333 -0.000001062 -0.000001450 + 54 1 0.000001758 0.000000408 -0.000003007 + 55 6 -0.000005044 -0.000010842 -0.000005984 + 56 1 0.000000996 0.000000934 -0.000003630 + 57 1 0.000005724 0.000004089 -0.000000893 + 58 1 0.000001509 0.000000251 0.000001153 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000011518 RMS 0.000003275 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000072469 RMS 0.000005243 + Search for a local minimum. + Step number 90 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 64 65 66 67 68 + 69 70 71 72 73 + 74 75 76 77 78 + 79 80 81 82 83 + 84 85 86 87 88 + 89 90 + DE= -2.40D-07 DEPred=-4.22D-08 R= 5.69D+00 + Trust test= 5.69D+00 RLast= 1.03D-02 DXMaxT set to 5.00D-02 + ITU= 0 -1 -1 0 0 0 1 -1 0 -1 0 0 1 1 -1 -1 1 -1 -1 0 + ITU= -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 + ITU= 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 0 + ITU= 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 1 + ITU= 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- -0.40412 0.00004 0.00010 0.00130 0.00375 + Eigenvalues --- 0.00626 0.00775 0.01068 0.01250 0.01431 + Eigenvalues --- 0.01590 0.01638 0.01699 0.01766 0.01784 + Eigenvalues --- 0.01789 0.01800 0.01836 0.01861 0.01907 + Eigenvalues --- 0.01989 0.02014 0.02085 0.02117 0.02185 + Eigenvalues --- 0.02231 0.02292 0.02300 0.02378 0.02394 + Eigenvalues --- 0.02474 0.02509 0.02519 0.02574 0.02606 + Eigenvalues --- 0.02625 0.02691 0.02724 0.02800 0.02814 + Eigenvalues --- 0.02863 0.02919 0.02924 0.02938 0.03003 + Eigenvalues --- 0.03304 0.03526 0.04416 0.04877 0.05448 + Eigenvalues --- 0.05660 0.05781 0.05824 0.06818 0.07853 + Eigenvalues --- 0.09944 0.10326 0.10738 0.11001 0.11129 + Eigenvalues --- 0.11283 0.11361 0.11374 0.11564 0.11591 + Eigenvalues --- 0.11784 0.11827 0.11991 0.12070 0.12187 + Eigenvalues --- 0.12209 0.12331 0.12391 0.12507 0.12574 + Eigenvalues --- 0.12654 0.12696 0.13293 0.14167 0.14358 + Eigenvalues --- 0.14510 0.14628 0.14974 0.15898 0.17008 + Eigenvalues --- 0.17077 0.17481 0.17995 0.18028 0.18138 + Eigenvalues --- 0.18861 0.19168 0.19307 0.19360 0.19436 + Eigenvalues --- 0.19521 0.19571 0.19765 0.19958 0.20024 + Eigenvalues --- 0.21233 0.21431 0.22245 0.23521 0.23649 + Eigenvalues --- 0.25026 0.25772 0.27557 0.28050 0.28891 + Eigenvalues --- 0.29225 0.30862 0.31640 0.32385 0.33077 + Eigenvalues --- 0.33489 0.33815 0.33861 0.34162 0.34350 + Eigenvalues --- 0.34571 0.34714 0.34965 0.35719 0.35728 + Eigenvalues --- 0.35797 0.35894 0.36007 0.36025 0.36074 + Eigenvalues --- 0.36106 0.36125 0.36161 0.36250 0.36291 + Eigenvalues --- 0.36380 0.36454 0.36652 0.36797 0.37225 + Eigenvalues --- 0.38264 0.38884 0.41014 0.41442 0.42184 + Eigenvalues --- 0.42322 0.42665 0.42905 0.43104 0.44301 + Eigenvalues --- 0.46935 0.47070 0.47262 0.47491 0.47827 + Eigenvalues --- 0.47961 0.48039 0.48406 0.50837 0.51416 + Eigenvalues --- 0.51641 0.51774 0.59021 0.61585 0.70109 + Eigenvalues --- 0.78997 0.93507 1.18194 + Eigenvalue 2 is 3.59D-05 Eigenvector: + D136 D133 D134 D131 D135 + 1 -0.38263 -0.37814 -0.37167 -0.36717 -0.35256 + D132 R14 D104 D102 D103 + 1 -0.34806 0.26485 0.13207 0.12865 0.11977 + Use linear search instead of GDIIS. + RFO step: Lambda=-4.04116493D-01 EMin=-4.04116484D-01 + I= 1 Eig= -4.04D-01 Dot1= 6.58D-06 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + Mixed 1 eigenvectors in step. Raw Step.Grad= 6.58D-06. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -2.43D-07. + Quartic linear search produced a step of 0.02367. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size not scaled. + Iteration 1 RMS(Cart)= 0.11737103 RMS(Int)= 0.00076054 + Iteration 2 RMS(Cart)= 0.00347879 RMS(Int)= 0.00001393 + Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00001392 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001392 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62659 0.00000 -0.00000 0.00644 0.00644 2.63304 + R2 2.62704 -0.00000 0.00000 -0.00765 -0.00765 2.61939 + R3 2.04879 -0.00000 0.00000 0.00097 0.00097 2.04975 + R4 2.62267 0.00000 0.00000 -0.00230 -0.00230 2.62037 + R5 2.04862 -0.00000 0.00000 -0.00077 -0.00077 2.04785 + R6 2.63521 -0.00000 -0.00000 0.00047 0.00047 2.63567 + R7 2.04791 -0.00000 0.00000 0.00042 0.00042 2.04834 + R8 2.62335 -0.00001 0.00000 -0.01591 -0.01591 2.60744 + R9 2.87707 -0.00000 -0.00000 0.00469 0.00469 2.88176 + R10 2.61523 0.00001 -0.00000 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0.00386 0.00000 0.00000 -0.00004 -0.00004 0.00382 + D66 -3.13405 0.00000 -0.00000 -0.00053 -0.00053 -3.13457 + D67 -3.13889 0.00000 -0.00000 0.00081 0.00081 -3.13808 + D68 0.00639 0.00000 -0.00000 0.00032 0.00032 0.00671 + D69 0.00081 0.00000 -0.00000 0.00086 0.00086 0.00167 + D70 3.13871 0.00000 -0.00000 0.00135 0.00135 3.14006 + D71 -3.13445 0.00000 -0.00000 -0.00107 -0.00108 -3.13553 + D72 0.00345 0.00000 -0.00000 -0.00058 -0.00058 0.00286 + D73 0.00265 -0.00000 0.00000 0.00006 0.00006 0.00271 + D74 3.11527 0.00000 -0.00000 0.00153 0.00153 3.11679 + D75 3.13454 -0.00000 0.00000 -0.00200 -0.00200 3.13254 + D76 -0.03603 0.00000 -0.00000 -0.00052 -0.00053 -0.03656 + D77 0.01745 0.00000 -0.00000 -0.00089 -0.00090 0.01655 + D78 -3.13840 -0.00000 0.00000 -0.00187 -0.00189 -3.14029 + D79 -3.11447 0.00000 -0.00000 0.00118 0.00117 -3.11330 + D80 0.01286 -0.00000 0.00000 0.00020 0.00019 0.01305 + D81 -0.02191 0.00000 -0.00000 0.00034 0.00035 -0.02156 + D82 3.12704 0.00000 -0.00000 0.00151 0.00151 3.12854 + D83 -3.13405 -0.00000 0.00000 -0.00056 -0.00056 -3.13461 + D84 0.01489 -0.00000 0.00000 0.00061 0.00060 0.01549 + D85 2.14595 -0.00000 0.00000 -0.00707 -0.00707 2.13888 + D86 -1.02491 -0.00000 -0.00000 -0.00592 -0.00592 -1.03083 + D87 0.02166 -0.00000 0.00000 0.00012 0.00012 0.02178 + D88 -3.13026 -0.00000 -0.00000 0.00120 0.00118 -3.12907 + D89 -3.12727 -0.00000 0.00000 -0.00105 -0.00106 -3.12832 + D90 0.00400 0.00000 -0.00000 0.00002 0.00001 0.00401 + D91 -0.00194 0.00000 -0.00000 -0.00095 -0.00095 -0.00289 + D92 -3.13052 -0.00000 0.00000 -0.01072 -0.01076 -3.14128 + D93 -3.13318 -0.00000 0.00000 -0.00202 -0.00201 -3.13519 + D94 0.02142 -0.00000 0.00001 -0.01179 -0.01182 0.00960 + D95 -0.01771 -0.00000 0.00000 0.00135 0.00136 -0.01635 + D96 3.13820 0.00000 -0.00000 0.00236 0.00238 3.14058 + D97 3.11076 0.00000 -0.00000 0.01135 0.01129 3.12205 + D98 -0.01652 0.00000 -0.00001 0.01236 0.01231 -0.00421 + D99 1.26132 0.00000 0.00003 0.00669 0.00673 1.26806 + D100 -2.92814 0.00000 0.00003 0.01252 0.01254 -2.91561 + D101 -0.81628 -0.00000 0.00003 -0.00263 -0.00258 -0.81886 + D102 -1.86685 -0.00000 0.00004 -0.00343 -0.00339 -1.87024 + D103 0.22687 -0.00000 0.00003 0.00240 0.00241 0.22928 + D104 2.33873 -0.00000 0.00004 -0.01275 -0.01271 2.32602 + D105 1.11082 -0.00001 -0.00000 0.01876 0.01875 1.12958 + D106 -2.04077 -0.00000 0.00000 0.01873 0.01873 -2.02203 + D107 3.10400 0.00001 0.00001 -0.00275 -0.00275 3.10125 + D108 -0.02919 0.00000 0.00001 0.00148 0.00148 -0.02771 + D109 -0.02814 0.00000 0.00001 -0.00269 -0.00269 -0.03083 + D110 3.12185 -0.00000 0.00000 0.00155 0.00154 3.12339 + D111 -3.10268 -0.00001 -0.00001 0.00337 0.00336 -3.09932 + D112 0.02530 -0.00000 -0.00001 0.00220 0.00219 0.02748 + D113 0.02948 0.00000 -0.00001 0.00332 0.00331 0.03279 + D114 -3.12573 0.00000 -0.00000 0.00214 0.00215 -3.12358 + D115 0.00357 -0.00000 -0.00000 -0.00170 -0.00170 0.00187 + D116 -3.14086 -0.00000 -0.00000 0.00104 0.00104 -3.13981 + D117 3.13676 0.00000 0.00000 -0.00596 -0.00597 3.13078 + D118 -0.00767 0.00000 -0.00000 -0.00322 -0.00323 -0.01090 + D119 -0.00632 -0.00000 -0.00000 0.00031 0.00033 -0.00599 + D120 3.13703 0.00000 0.00000 -0.00209 -0.00206 3.13497 + D121 -3.13426 -0.00000 -0.00000 0.00139 0.00138 -3.13288 + D122 0.00909 -0.00000 0.00000 -0.00101 -0.00101 0.00808 + D123 0.02043 0.00000 -0.00000 0.00521 0.00521 0.02564 + D124 -3.11069 -0.00000 -0.00001 0.00145 0.00147 -3.10922 + D125 -3.11832 0.00000 -0.00000 0.00247 0.00245 -3.11587 + D126 0.03375 -0.00000 -0.00001 -0.00130 -0.00128 0.03246 + D127 -0.01908 0.00000 0.00001 -0.00444 -0.00442 -0.02351 + D128 3.11205 0.00000 0.00001 -0.00085 -0.00080 3.11125 + D129 3.12075 -0.00000 0.00000 -0.00203 -0.00203 3.11872 + D130 -0.03131 0.00000 0.00001 0.00156 0.00159 -0.02971 + D131 1.64327 0.00000 -0.00009 0.00228 0.00218 1.64545 + D132 -2.55281 -0.00000 -0.00008 -0.00687 -0.00699 -2.55980 + D133 -0.44637 0.00000 -0.00009 0.00560 0.00556 -0.44081 + D134 -1.48740 -0.00000 -0.00009 -0.00154 -0.00165 -1.48904 + D135 0.59971 -0.00000 -0.00009 -0.01070 -0.01082 0.58889 + D136 2.70615 -0.00000 -0.00010 0.00178 0.00173 2.70788 + Item Value Threshold Converged? + Maximum Force 0.000072 0.000450 YES + RMS Force 0.000005 0.000300 YES + Maximum Displacement 0.418631 0.001800 NO + RMS Displacement 0.118521 0.001200 NO + Predicted change in Energy=-3.163686D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.037816 -1.387132 2.408393 + 2 6 0 2.037268 -2.333966 2.622883 + 3 6 0 2.861892 -2.725190 1.578993 + 4 6 0 2.697538 -2.191191 0.301055 + 5 6 0 1.694261 -1.261362 0.120228 + 6 6 0 0.860268 -0.835066 1.149414 + 7 1 0 0.398154 -1.064072 3.222642 + 8 1 0 2.178502 -2.757942 3.610124 + 9 1 0 3.648618 -3.455226 1.730726 + 10 1 0 0.092619 -0.078757 0.989927 + 11 53 0 1.464309 -0.498421 -1.863637 + 12 6 0 3.587900 -2.621588 -0.859775 + 13 8 0 3.308684 -2.072526 -1.970129 + 14 8 0 4.490587 -3.438471 -0.640160 + 15 6 0 -0.108496 0.828054 -1.324619 + 16 6 0 -1.399648 0.497220 -1.184044 + 17 6 0 -2.357866 1.529797 -0.703690 + 18 6 0 -3.575769 1.755619 -1.352439 + 19 6 0 -2.034543 2.290125 0.426957 + 20 6 0 -4.443181 2.733595 -0.886164 + 21 1 0 -3.840676 1.171410 -2.226283 + 22 6 0 -2.909589 3.263161 0.892954 + 23 1 0 -1.100342 2.108498 0.947215 + 24 6 0 -4.114242 3.487802 0.237791 + 25 1 0 -5.381158 2.908580 -1.401843 + 26 1 0 -2.648550 3.842417 1.772283 + 27 1 0 -4.798816 4.246370 0.601715 + 28 6 0 -4.597575 -1.676301 -0.912531 + 29 6 0 -3.332859 -1.390517 -0.411134 + 30 6 0 -3.127588 -1.345729 0.966099 + 31 6 0 -4.192699 -1.561368 1.827904 + 32 6 0 -5.473276 -1.850411 1.342139 + 33 6 0 -5.652145 -1.912845 -0.039198 + 34 1 0 -4.764379 -1.704042 -1.984410 + 35 1 0 -2.143705 -1.135917 1.361857 + 36 1 0 -4.025406 -1.512866 2.899566 + 37 1 0 -6.634823 -2.136184 -0.445065 + 38 16 0 -2.000891 -1.131830 -1.573264 + 39 1 0 0.237762 1.855742 -1.187770 + 40 6 0 -6.627062 -2.083482 2.281302 + 41 1 0 -6.949786 -1.148999 2.743694 + 42 1 0 -7.482903 -2.515032 1.752826 + 43 1 0 -6.343957 -2.770651 3.085877 + 44 16 0 1.864917 3.916729 -0.942782 + 45 6 0 2.375636 2.851908 0.363524 + 46 6 0 3.474374 1.990123 0.233511 + 47 6 0 1.706742 2.828556 1.604703 + 48 6 0 3.902670 1.187005 1.280493 + 49 1 0 4.010658 1.961498 -0.712242 + 50 6 0 2.143222 2.021524 2.653040 + 51 1 0 0.838974 3.462642 1.755975 + 52 6 0 3.261373 1.191281 2.520986 + 53 1 0 4.761784 0.536981 1.128335 + 54 1 0 1.602480 2.038460 3.594601 + 55 6 0 3.770364 0.340006 3.657996 + 56 1 0 4.444170 0.919696 4.300087 + 57 1 0 2.956580 -0.018084 4.289493 + 58 1 0 4.328549 -0.526362 3.301881 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1288229 0.0718239 0.0645194 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5065.6637135522 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5065.6064557194 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5065.5973969032 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.00D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.26D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.998589 -0.052087 -0.000424 0.010315 Ang= -6.09 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 70625712. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1825. + Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1352 73. + Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 201. + Iteration 1 A^-1*A deviation from orthogonality is 9.19D-13 for 3340 3316. + Error on total polarization charges = 0.06438 + SCF Done: E(RwB97XD) = -8986.06231674 A.U. after 16 cycles + NFock= 16 Conv=0.57D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.68 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000674592 -0.002504065 0.001364343 + 2 6 -0.001317250 0.000522377 -0.000118101 + 3 6 0.000116401 -0.000465775 0.000669572 + 4 6 0.001360943 -0.004426109 -0.002098828 + 5 6 -0.005271243 0.008156908 0.000992436 + 6 6 -0.001986571 0.000819791 -0.006620451 + 7 1 0.000394308 -0.000424162 -0.000004648 + 8 1 -0.000009125 -0.000037893 0.000264805 + 9 1 -0.000030699 0.000174764 0.000005248 + 10 1 0.002180005 -0.004489258 0.000826121 + 11 53 -0.004010465 0.007032469 0.000168895 + 12 6 0.005680746 -0.005843742 0.008237065 + 13 8 0.001150692 -0.002775897 -0.000065839 + 14 8 -0.004255607 0.005818684 -0.003776692 + 15 6 0.000628620 -0.000638938 0.000419303 + 16 6 0.002177905 0.002246676 0.001557713 + 17 6 -0.000219947 0.001233565 0.001521472 + 18 6 0.001106042 -0.000945266 0.001005276 + 19 6 -0.001170701 -0.002846392 -0.001672875 + 20 6 -0.000133622 0.000806918 0.000138431 + 21 1 -0.000118265 -0.000442830 -0.000179878 + 22 6 0.000430825 0.000269578 0.000104985 + 23 1 0.000145868 -0.000638959 -0.000139412 + 24 6 -0.000852264 0.000145304 -0.000507032 + 25 1 0.000038142 -0.000055728 0.000017210 + 26 1 -0.000154581 -0.000106785 -0.000134720 + 27 1 -0.000015280 -0.000087388 0.000008736 + 28 6 -0.000076853 0.000056790 -0.001440074 + 29 6 0.000343558 0.002192767 -0.002562628 + 30 6 -0.000603246 0.000527620 -0.000684618 + 31 6 -0.001513739 0.000525900 0.000781697 + 32 6 -0.000113899 -0.000462760 -0.000157360 + 33 6 -0.001376567 0.000203057 0.000301258 + 34 1 -0.000070185 0.000162904 0.000520684 + 35 1 0.002519626 -0.000126225 0.000725538 + 36 1 -0.000041338 -0.000131824 0.000075567 + 37 1 0.000577715 -0.000086560 0.000419585 + 38 16 0.000847371 -0.002401434 -0.000477501 + 39 1 -0.001334172 -0.002645219 0.000134130 + 40 6 -0.000483941 -0.003951696 0.000113235 + 41 1 0.000387482 0.001912744 0.000315430 + 42 1 0.001527043 0.000803045 0.000361840 + 43 1 0.000178925 0.001048248 -0.000824144 + 44 16 -0.001088819 0.001496987 -0.003184398 + 45 6 -0.002428943 0.003321869 0.003127936 + 46 6 0.001614796 -0.000958690 -0.002770877 + 47 6 0.001827233 -0.003232399 0.001777049 + 48 6 0.001535971 -0.001239257 0.003398532 + 49 1 -0.000430297 0.000344960 0.001162498 + 50 6 0.002346353 -0.001819543 -0.001237598 + 51 1 -0.000018847 0.000223440 -0.000831833 + 52 6 -0.000363921 -0.001277212 -0.001514015 + 53 1 -0.000248882 0.000325445 0.000114190 + 54 1 -0.000581991 0.000496276 0.000806191 + 55 6 0.001980801 0.004959845 -0.000121809 + 56 1 0.000227054 -0.000050154 0.000240106 + 57 1 -0.001392884 0.000314374 0.000773313 + 58 1 -0.000284873 -0.001031142 -0.001325062 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008237065 RMS 0.002036423 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.030765715 RMS 0.002884836 + Search for a local minimum. + Step number 91 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 62 63 64 65 66 + 67 68 69 70 71 + 72 73 75 76 77 + 78 79 80 81 82 + 83 84 85 86 87 + 88 89 90 91 74 + ITU= 0 0 -1 -1 0 0 0 1 -1 0 -1 0 0 1 1 -1 -1 1 -1 -1 + ITU= 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 -1 0 + ITU= 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 -1 0 + ITU= 1 1 1 0 0 0 1 1 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00009 0.00013 0.00147 0.00409 0.00498 + Eigenvalues --- 0.00736 0.01020 0.01143 0.01194 0.01570 + Eigenvalues --- 0.01616 0.01636 0.01708 0.01769 0.01782 + Eigenvalues --- 0.01793 0.01822 0.01839 0.01860 0.01890 + Eigenvalues --- 0.02006 0.02089 0.02101 0.02192 0.02242 + Eigenvalues --- 0.02279 0.02307 0.02376 0.02388 0.02438 + Eigenvalues --- 0.02510 0.02540 0.02569 0.02591 0.02625 + Eigenvalues --- 0.02636 0.02708 0.02752 0.02782 0.02874 + Eigenvalues --- 0.02896 0.02913 0.02938 0.03001 0.03194 + Eigenvalues --- 0.03405 0.03794 0.04430 0.04982 0.05632 + Eigenvalues --- 0.05667 0.05776 0.06057 0.06971 0.09344 + Eigenvalues --- 0.09978 0.10330 0.10743 0.11093 0.11240 + Eigenvalues --- 0.11320 0.11369 0.11405 0.11559 0.11771 + Eigenvalues --- 0.11780 0.11919 0.12057 0.12181 0.12184 + Eigenvalues --- 0.12225 0.12376 0.12502 0.12570 0.12642 + Eigenvalues --- 0.12691 0.12879 0.13799 0.14322 0.14426 + Eigenvalues --- 0.14519 0.14739 0.15020 0.16159 0.17009 + Eigenvalues --- 0.17197 0.17477 0.18033 0.18087 0.18736 + Eigenvalues --- 0.19070 0.19146 0.19340 0.19379 0.19455 + Eigenvalues --- 0.19521 0.19613 0.19690 0.20075 0.20878 + Eigenvalues --- 0.21449 0.22140 0.22452 0.23884 0.24149 + Eigenvalues --- 0.25713 0.26402 0.27730 0.27969 0.28743 + Eigenvalues --- 0.29368 0.31030 0.31984 0.32486 0.33295 + Eigenvalues --- 0.33677 0.33839 0.34172 0.34312 0.34522 + Eigenvalues --- 0.34655 0.34750 0.35563 0.35719 0.35765 + Eigenvalues --- 0.35811 0.35997 0.36014 0.36030 0.36087 + Eigenvalues --- 0.36114 0.36149 0.36254 0.36272 0.36306 + Eigenvalues --- 0.36395 0.36558 0.36722 0.37273 0.37657 + Eigenvalues --- 0.38730 0.40739 0.41344 0.41647 0.42156 + Eigenvalues --- 0.42439 0.42712 0.42932 0.43449 0.44139 + Eigenvalues --- 0.46909 0.47084 0.47368 0.47806 0.47875 + Eigenvalues --- 0.47946 0.48051 0.48371 0.50911 0.51538 + Eigenvalues --- 0.51623 0.51776 0.59303 0.62091 0.73629 + Eigenvalues --- 0.78995 1.03388 1.56978 + RFO step: Lambda=-2.22715644D-05 EMin= 9.37339491D-05 + Quartic linear search produced a step of -0.97863. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.521 + Iteration 1 RMS(Cart)= 0.10996151 RMS(Int)= 0.00069493 + Iteration 2 RMS(Cart)= 0.00370127 RMS(Int)= 0.00000407 + Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000401 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63304 -0.00268 -0.00624 -0.00006 -0.00631 2.62673 + R2 2.61939 0.00159 0.00751 0.00000 0.00752 2.62690 + R3 2.04975 -0.00042 -0.00094 -0.00005 -0.00099 2.04877 + R4 2.62037 -0.00143 0.00230 -0.00021 0.00209 2.62246 + R5 2.04785 0.00026 0.00076 -0.00003 0.00073 2.04857 + R6 2.63567 0.00095 -0.00045 0.00010 -0.00035 2.63532 + R7 2.04834 -0.00016 -0.00040 -0.00004 -0.00043 2.04790 + R8 2.60744 0.01072 0.01551 0.00023 0.01574 2.62318 + R9 2.88176 -0.00029 -0.00442 -0.00026 -0.00468 2.87708 + R10 2.62971 -0.00544 -0.01425 0.00033 -0.01392 2.61578 + R11 4.04007 0.00018 -0.00268 0.00123 -0.00144 4.03863 + R12 2.05861 -0.00500 -0.01366 -0.00033 -0.01399 2.04462 + R13 4.01930 -0.00424 -0.02737 -0.00124 -0.02861 3.99069 + R14 8.55652 0.00281 -0.02281 0.04621 0.02340 8.57992 + R15 2.39952 -0.00085 0.00135 -0.00002 0.00132 2.40084 + R16 2.33775 -0.00801 -0.00951 -0.00014 -0.00965 2.32809 + R17 2.53272 -0.00340 -0.00475 0.00008 -0.00467 2.52805 + R18 2.06557 -0.00288 -0.00735 -0.00011 -0.00746 2.05811 + R19 2.81254 -0.00213 -0.00522 -0.00028 -0.00550 2.80705 + R20 3.36286 -0.00172 0.00156 0.00015 0.00171 3.36456 + R21 2.64235 -0.00126 -0.00287 -0.00003 -0.00291 2.63944 + R22 2.64629 -0.00373 -0.00868 0.00002 -0.00867 2.63762 + R23 2.62274 0.00043 0.00048 -0.00009 0.00039 2.62313 + R24 2.04848 0.00043 0.00095 0.00001 0.00097 2.04945 + R25 2.62506 0.00066 0.00176 0.00002 0.00178 2.62684 + R26 2.04962 0.00027 0.00054 0.00000 0.00055 2.05017 + R27 2.63229 -0.00048 -0.00021 0.00005 -0.00016 2.63213 + R28 2.04959 -0.00006 -0.00030 -0.00001 -0.00031 2.04927 + R29 2.62590 0.00082 0.00154 -0.00001 0.00153 2.62743 + R30 2.05007 -0.00022 -0.00065 0.00000 -0.00065 2.04942 + R31 2.04973 -0.00007 -0.00026 0.00001 -0.00025 2.04948 + R32 2.62704 0.00091 0.00038 -0.00054 -0.00016 2.62689 + R33 2.62582 0.00150 0.00346 0.00054 0.00400 2.62982 + R34 2.05061 -0.00050 -0.00132 0.00005 -0.00128 2.04933 + R35 2.63270 0.00074 0.00248 0.00037 0.00285 2.63556 + R36 3.37601 -0.00147 -0.00068 -0.00034 -0.00102 3.37499 + R37 2.62098 -0.00001 -0.00039 -0.00059 -0.00098 2.62000 + R38 2.04289 0.00262 0.00606 -0.00011 0.00595 2.04884 + R39 2.64521 -0.00139 -0.00263 0.00058 -0.00205 2.64316 + R40 2.05172 0.00003 -0.00004 0.00007 0.00003 2.05175 + R41 2.63478 0.00050 -0.00027 -0.00049 -0.00076 2.63403 + R42 2.84564 -0.00116 -0.00355 0.00001 -0.00354 2.84209 + R43 2.05300 -0.00067 -0.00179 -0.00004 -0.00184 2.05116 + R44 2.06250 0.00196 0.00660 -0.00020 0.00641 2.06891 + R45 2.06835 -0.00169 -0.00476 -0.00019 -0.00495 2.06341 + R46 2.06983 -0.00118 -0.00418 0.00038 -0.00379 2.06603 + R47 3.32780 0.00364 0.01368 0.00011 0.01379 3.34159 + R48 2.65020 0.00317 0.00774 0.00060 0.00834 2.65854 + R49 2.66478 -0.00187 -0.00509 -0.00031 -0.00540 2.65937 + R50 2.62162 0.00320 0.00750 -0.00035 0.00715 2.62877 + R51 2.05526 -0.00127 -0.00347 -0.00004 -0.00351 2.05176 + R52 2.63264 -0.00183 -0.00460 0.00054 -0.00406 2.62859 + R53 2.05100 0.00019 0.00089 0.00005 0.00094 2.05194 + R54 2.63893 -0.00108 -0.00250 0.00028 -0.00222 2.63670 + R55 2.05604 -0.00041 -0.00130 0.00008 -0.00121 2.05482 + R56 2.64359 -0.00296 -0.00510 -0.00040 -0.00550 2.63809 + R57 2.05210 0.00108 0.00286 -0.00001 0.00285 2.05494 + R58 2.85125 -0.00210 -0.00517 0.00012 -0.00505 2.84621 + R59 2.07210 0.00026 -0.00061 -0.00002 -0.00062 2.07148 + R60 2.06081 0.00156 0.00542 0.00005 0.00546 2.06627 + R61 2.06057 0.00112 0.00476 0.00008 0.00485 2.06541 + A1 2.09711 0.00124 0.00256 -0.00001 0.00255 2.09966 + A2 2.10580 -0.00100 -0.00235 0.00011 -0.00224 2.10357 + A3 2.08021 -0.00024 -0.00021 -0.00010 -0.00030 2.07990 + A4 2.09718 -0.00044 -0.00336 -0.00002 -0.00338 2.09381 + A5 2.09392 0.00020 0.00140 0.00004 0.00144 2.09536 + A6 2.09202 0.00025 0.00198 -0.00002 0.00196 2.09398 + A7 2.10793 0.00149 0.00343 0.00021 0.00364 2.11157 + A8 2.11329 -0.00079 -0.00112 -0.00031 -0.00143 2.11186 + A9 2.06196 -0.00070 -0.00230 0.00010 -0.00221 2.05975 + A10 2.05304 -0.00184 -0.00319 -0.00007 -0.00327 2.04977 + A11 2.11836 -0.00923 -0.01044 -0.00070 -0.01113 2.10723 + A12 2.11177 0.01107 0.01364 0.00077 0.01441 2.12618 + A13 2.14753 -0.00218 -0.00159 -0.00023 -0.00182 2.14571 + A14 2.02673 0.01024 0.01076 0.00012 0.01089 2.03762 + A15 2.10890 -0.00808 -0.00914 0.00010 -0.00904 2.09986 + A16 2.06345 0.00172 0.00222 0.00014 0.00235 2.06580 + A17 2.09410 -0.00012 0.00088 -0.00034 0.00054 2.09464 + A18 2.12554 -0.00159 -0.00313 0.00019 -0.00294 2.12260 + A19 1.63778 0.00096 0.00390 -0.00053 0.00335 1.64113 + A20 1.72110 0.00967 0.00011 -0.00294 -0.00280 1.71830 + A21 0.93447 -0.00098 -0.01671 -0.00615 -0.02286 0.91161 + A22 1.99898 0.00353 -0.00386 -0.00037 -0.00423 1.99476 + A23 2.06834 -0.00020 0.00508 0.00009 0.00517 2.07351 + A24 2.21583 -0.00332 -0.00119 0.00027 -0.00091 2.21492 + A25 2.19570 -0.00004 -0.00224 -0.00086 -0.00310 2.19260 + A26 1.96475 -0.00068 -0.00634 0.00066 -0.00568 1.95907 + A27 2.12248 0.00072 0.00829 0.00022 0.00851 2.13099 + A28 2.07468 0.00215 0.00359 -0.00014 0.00345 2.07812 + A29 2.12764 0.00074 0.00470 -0.00022 0.00448 2.13212 + A30 2.08079 -0.00288 -0.00827 0.00038 -0.00789 2.07290 + A31 2.12125 -0.00023 -0.00099 -0.00037 -0.00136 2.11989 + A32 2.08131 -0.00101 -0.00379 0.00009 -0.00370 2.07761 + A33 2.08062 0.00125 0.00478 0.00028 0.00506 2.08567 + A34 2.09705 0.00001 -0.00092 -0.00010 -0.00102 2.09603 + A35 2.09420 -0.00023 -0.00117 -0.00015 -0.00132 2.09288 + A36 2.09191 0.00022 0.00209 0.00025 0.00234 2.09425 + A37 2.10103 -0.00032 -0.00194 -0.00024 -0.00219 2.09884 + A38 2.08890 -0.00047 -0.00290 0.00026 -0.00264 2.08625 + A39 2.09319 0.00078 0.00484 -0.00002 0.00482 2.09802 + A40 2.10020 -0.00053 -0.00177 -0.00007 -0.00184 2.09836 + A41 2.08800 0.00023 0.00068 0.00007 0.00075 2.08875 + A42 2.09498 0.00030 0.00109 0.00000 0.00109 2.09608 + A43 2.09575 -0.00004 -0.00040 0.00002 -0.00038 2.09538 + A44 2.08788 0.00007 0.00099 -0.00006 0.00093 2.08881 + A45 2.09954 -0.00002 -0.00060 0.00003 -0.00057 2.09897 + A46 2.09166 -0.00036 0.00024 0.00012 0.00035 2.09201 + A47 2.09480 0.00016 0.00024 -0.00001 0.00024 2.09503 + A48 2.09673 0.00020 -0.00048 -0.00011 -0.00059 2.09613 + A49 2.09296 -0.00096 -0.00217 -0.00008 -0.00225 2.09071 + A50 2.09597 0.00072 0.00284 0.00007 0.00291 2.09888 + A51 2.09419 0.00024 -0.00065 0.00002 -0.00063 2.09356 + A52 2.09117 0.00038 0.00081 0.00022 0.00103 2.09220 + A53 2.06398 0.00377 0.01784 -0.00097 0.01687 2.08085 + A54 2.12769 -0.00416 -0.01868 0.00073 -0.01795 2.10974 + A55 2.08990 -0.00001 0.00047 -0.00017 0.00029 2.09020 + A56 2.09698 0.00009 0.00143 -0.00030 0.00113 2.09811 + A57 2.09627 -0.00008 -0.00189 0.00048 -0.00141 2.09486 + A58 2.11650 -0.00004 -0.00134 0.00006 -0.00128 2.11522 + A59 2.08064 0.00005 0.00126 0.00002 0.00128 2.08192 + A60 2.08601 -0.00002 0.00006 -0.00009 -0.00002 2.08599 + A61 2.06056 0.00085 0.00271 0.00002 0.00273 2.06329 + A62 2.11353 -0.00232 -0.00968 -0.00132 -0.01099 2.10254 + A63 2.10908 0.00147 0.00686 0.00131 0.00817 2.11726 + A64 2.11495 -0.00022 -0.00048 -0.00008 -0.00056 2.11439 + A65 2.07908 0.00035 0.00202 -0.00004 0.00198 2.08106 + A66 2.08906 -0.00013 -0.00152 0.00011 -0.00141 2.08765 + A67 1.81541 -0.01259 -0.03614 0.00092 -0.03522 1.78018 + A68 1.93720 -0.00056 -0.00873 0.00044 -0.00828 1.92892 + A69 1.93800 0.00028 0.00510 0.00028 0.00538 1.94339 + A70 1.93606 0.00017 0.00348 -0.00047 0.00301 1.93906 + A71 1.88697 -0.00004 -0.00452 0.00096 -0.00356 1.88341 + A72 1.87799 -0.00019 -0.00408 -0.00080 -0.00489 1.87310 + A73 1.88538 0.00034 0.00861 -0.00043 0.00818 1.89356 + A74 1.14495 0.03077 0.05540 -0.00320 0.05220 1.19716 + A75 2.12941 0.00095 0.00091 -0.00185 -0.00094 2.12847 + A76 2.12394 0.00054 0.00323 0.00216 0.00539 2.12932 + A77 2.02980 -0.00152 -0.00414 -0.00031 -0.00445 2.02535 + A78 2.12662 -0.00044 -0.00014 0.00047 0.00033 2.12695 + A79 2.07499 0.00040 0.00217 -0.00028 0.00189 2.07688 + A80 2.08151 0.00003 -0.00200 -0.00018 -0.00218 2.07933 + A81 2.12153 0.00143 0.00458 -0.00007 0.00451 2.12604 + A82 2.08548 -0.00156 -0.00907 0.00022 -0.00885 2.07663 + A83 2.07608 0.00011 0.00450 -0.00014 0.00437 2.08045 + A84 2.12569 -0.00111 -0.00350 -0.00023 -0.00374 2.12195 + A85 2.07613 0.00067 0.00158 0.00012 0.00169 2.07782 + A86 2.08137 0.00044 0.00193 0.00011 0.00204 2.08341 + A87 2.12139 0.00086 0.00075 0.00029 0.00103 2.12242 + A88 2.07993 -0.00063 -0.00210 -0.00017 -0.00227 2.07766 + A89 2.08187 -0.00023 0.00135 -0.00012 0.00123 2.08311 + A90 2.04062 0.00075 0.00259 -0.00003 0.00256 2.04318 + A91 2.10920 0.00236 0.01167 -0.00063 0.01105 2.12024 + A92 2.13335 -0.00311 -0.01430 0.00067 -0.01363 2.11972 + A93 1.92869 0.00084 0.01023 0.00116 0.01139 1.94008 + A94 1.94970 -0.00035 -0.00513 -0.00052 -0.00566 1.94404 + A95 1.95504 -0.00188 -0.01289 -0.00099 -0.01389 1.94115 + A96 1.86822 0.00016 0.00444 0.00071 0.00514 1.87336 + A97 1.87206 0.00059 0.00364 0.00092 0.00456 1.87662 + A98 1.88622 0.00077 0.00051 -0.00119 -0.00070 1.88552 + D1 0.00373 0.00015 -0.00172 0.00120 -0.00052 0.00321 + D2 3.13326 0.00004 0.00078 0.00112 0.00189 3.13516 + D3 -3.12513 0.00003 -0.00182 0.00028 -0.00155 -3.12668 + D4 0.00440 -0.00009 0.00067 0.00019 0.00086 0.00526 + D5 0.00958 0.00005 -0.00209 -0.00188 -0.00397 0.00561 + D6 -3.11780 -0.00059 0.00002 -0.00038 -0.00036 -3.11816 + D7 3.13864 0.00017 -0.00200 -0.00097 -0.00297 3.13566 + D8 0.01125 -0.00048 0.00011 0.00053 0.00064 0.01189 + D9 -0.01137 -0.00027 0.00128 -0.00001 0.00127 -0.01010 + D10 3.13388 -0.00006 0.00107 -0.00018 0.00089 3.13477 + D11 -3.14092 -0.00016 -0.00121 0.00007 -0.00114 3.14113 + D12 0.00433 0.00005 -0.00142 -0.00010 -0.00152 0.00281 + D13 0.00519 0.00022 0.00298 -0.00043 0.00255 0.00774 + D14 -3.13121 0.00029 -0.00194 -0.00053 -0.00247 -3.13367 + D15 -3.13995 0.00001 0.00319 -0.00027 0.00292 -3.13703 + D16 0.00683 0.00008 -0.00173 -0.00037 -0.00209 0.00474 + D17 0.00881 -0.00005 -0.00709 -0.00031 -0.00739 0.00142 + D18 -3.12472 0.00183 -0.01333 0.00014 -0.01320 -3.13792 + D19 -3.13795 -0.00018 -0.00219 -0.00021 -0.00240 -3.14035 + D20 0.01169 0.00170 -0.00843 0.00023 -0.00820 0.00349 + D21 3.11940 -0.00049 -0.00244 0.00409 0.00164 3.12105 + D22 -0.03020 0.00051 0.00776 0.00338 0.01114 -0.01906 + D23 -0.01682 -0.00038 -0.00753 0.00399 -0.00354 -0.02036 + D24 3.11676 0.00062 0.00268 0.00328 0.00595 3.12271 + D25 -0.01621 -0.00008 0.00671 0.00146 0.00817 -0.00804 + D26 3.11090 0.00060 0.00460 -0.00007 0.00453 3.11543 + D27 3.11696 -0.00196 0.01326 0.00100 0.01426 3.13122 + D28 -0.03911 -0.00128 0.01115 -0.00053 0.01062 -0.02849 + D29 -3.10635 0.00077 0.01516 -0.00247 0.01269 -3.09366 + D30 -2.16935 -0.00036 -0.00122 -0.00869 -0.00991 -2.17926 + D31 0.04311 0.00258 0.00905 -0.00204 0.00702 0.05012 + D32 0.98010 0.00145 -0.00732 -0.00825 -0.01558 0.96452 + D33 -1.42076 0.00648 -0.01789 0.00017 -0.01772 -1.43848 + D34 1.74488 0.00600 -0.00683 -0.00072 -0.00755 1.73733 + D35 -3.12902 -0.00487 -0.01566 0.00322 -0.01244 -3.14146 + D36 0.03662 -0.00535 -0.00460 0.00233 -0.00227 0.03435 + D37 0.24530 0.00896 -0.03170 0.00586 -0.02586 0.21943 + D38 1.78836 0.00282 -0.02972 0.00632 -0.02338 1.76498 + D39 3.06427 -0.00069 0.01010 -0.00158 0.00852 3.07279 + D40 -0.09028 -0.00012 0.01227 0.00013 0.01241 -0.07788 + D41 -0.10339 -0.00019 -0.00219 -0.00061 -0.00280 -0.10619 + D42 3.02524 0.00038 -0.00002 0.00110 0.00109 3.02633 + D43 2.30131 0.00066 -0.00323 0.00245 -0.00079 2.30052 + D44 -0.84402 0.00048 -0.00372 0.00133 -0.00239 -0.84641 + D45 -0.82767 0.00007 -0.00542 0.00079 -0.00463 -0.83231 + D46 2.31018 -0.00010 -0.00591 -0.00033 -0.00624 2.30394 + D47 2.57339 -0.00069 -0.00777 0.00256 -0.00520 2.56819 + D48 -0.58121 -0.00008 -0.00552 0.00428 -0.00125 -0.58245 + D49 -3.13245 -0.00007 0.00114 -0.00127 -0.00013 -3.13259 + D50 0.00078 -0.00006 0.00127 -0.00098 0.00030 0.00108 + D51 0.01287 0.00011 0.00166 -0.00016 0.00150 0.01437 + D52 -3.13708 0.00012 0.00179 0.00014 0.00193 -3.13515 + D53 3.13782 0.00003 -0.00196 0.00124 -0.00072 3.13710 + D54 -0.01649 0.00009 -0.00197 0.00080 -0.00117 -0.01766 + D55 -0.00742 -0.00015 -0.00245 0.00015 -0.00230 -0.00972 + D56 3.12146 -0.00008 -0.00247 -0.00029 -0.00276 3.11870 + D57 -0.01116 -0.00002 -0.00043 0.00007 -0.00036 -0.01151 + D58 3.13074 -0.00000 0.00046 0.00019 0.00065 3.13139 + D59 3.13878 -0.00003 -0.00055 -0.00022 -0.00077 3.13801 + D60 -0.00250 -0.00001 0.00034 -0.00011 0.00023 -0.00227 + D61 0.00019 0.00010 0.00205 -0.00005 0.00200 0.00219 + D62 3.13742 0.00003 0.00003 -0.00016 -0.00013 3.13729 + D63 -3.12866 0.00005 0.00212 0.00038 0.00251 -3.12615 + D64 0.00857 -0.00002 0.00010 0.00028 0.00038 0.00895 + D65 0.00382 -0.00001 0.00005 0.00003 0.00008 0.00389 + D66 -3.13457 0.00002 0.00054 0.00019 0.00074 -3.13384 + D67 -3.13808 -0.00003 -0.00084 -0.00009 -0.00093 -3.13901 + D68 0.00671 0.00000 -0.00035 0.00008 -0.00027 0.00644 + D69 0.00167 -0.00003 -0.00085 -0.00004 -0.00089 0.00078 + D70 3.14006 -0.00007 -0.00135 -0.00020 -0.00155 3.13851 + D71 -3.13553 0.00004 0.00118 0.00007 0.00124 -3.13428 + D72 0.00286 0.00001 0.00068 -0.00010 0.00058 0.00345 + D73 0.00271 -0.00019 0.00006 -0.00007 -0.00001 0.00270 + D74 3.11679 -0.00031 -0.00138 -0.00088 -0.00228 3.11452 + D75 3.13254 -0.00003 0.00242 -0.00014 0.00228 3.13482 + D76 -0.03656 -0.00015 0.00097 -0.00096 0.00001 -0.03655 + D77 0.01655 0.00008 0.00061 0.00084 0.00145 0.01800 + D78 -3.14029 0.00010 0.00224 0.00036 0.00261 -3.13769 + D79 -3.11330 -0.00008 -0.00176 0.00092 -0.00085 -3.11415 + D80 0.01305 -0.00007 -0.00013 0.00044 0.00030 0.01335 + D81 -0.02156 0.00018 -0.00005 -0.00076 -0.00081 -0.02237 + D82 3.12854 0.00004 -0.00160 -0.00131 -0.00291 3.12564 + D83 -3.13461 0.00018 0.00082 0.00012 0.00093 -3.13369 + D84 0.01549 0.00004 -0.00073 -0.00043 -0.00117 0.01432 + D85 2.13888 0.00037 0.00351 0.01275 0.01625 2.15513 + D86 -1.03083 0.00032 0.00238 0.01191 0.01428 -1.01655 + D87 0.02178 -0.00007 -0.00067 0.00083 0.00016 0.02194 + D88 -3.12907 -0.00011 -0.00197 0.00018 -0.00179 -3.13086 + D89 -3.12832 0.00006 0.00089 0.00138 0.00227 -3.12605 + D90 0.00401 0.00003 -0.00041 0.00073 0.00032 0.00432 + D91 -0.00289 -0.00002 0.00133 -0.00008 0.00125 -0.00164 + D92 -3.14128 0.00016 0.01405 -0.00098 0.01307 -3.12821 + D93 -3.13519 0.00001 0.00263 0.00057 0.00320 -3.13199 + D94 0.00960 0.00019 0.01535 -0.00032 0.01502 0.02463 + D95 -0.01635 0.00001 -0.00132 -0.00076 -0.00208 -0.01843 + D96 3.14058 -0.00001 -0.00299 -0.00028 -0.00327 3.13731 + D97 3.12205 -0.00017 -0.01416 0.00012 -0.01404 3.10801 + D98 -0.00421 -0.00019 -0.01583 0.00061 -0.01523 -0.01943 + D99 1.26806 -0.00018 0.05752 -0.06127 -0.00375 1.26431 + D100 -2.91561 -0.00041 0.04937 -0.05958 -0.01020 -2.92581 + D101 -0.81886 0.00031 0.06609 -0.06025 0.00584 -0.81302 + D102 -1.87024 0.00000 0.07064 -0.06219 0.00845 -1.86179 + D103 0.22928 -0.00023 0.06249 -0.06050 0.00200 0.23127 + D104 2.32602 0.00049 0.07921 -0.06116 0.01804 2.34406 + D105 1.12958 0.00290 -0.01883 -0.00499 -0.02381 1.10576 + D106 -2.02203 -0.00140 -0.01822 -0.00577 -0.02399 -2.04602 + D107 3.10125 -0.00467 0.00218 0.00205 0.00423 3.10548 + D108 -0.02771 -0.00321 -0.00154 0.00096 -0.00058 -0.02829 + D109 -0.03083 -0.00060 0.00157 0.00278 0.00434 -0.02649 + D110 3.12339 0.00087 -0.00215 0.00169 -0.00047 3.12291 + D111 -3.09932 0.00466 -0.00275 -0.00197 -0.00473 -3.10405 + D112 0.02748 0.00315 -0.00196 -0.00051 -0.00248 0.02501 + D113 0.03279 0.00060 -0.00216 -0.00272 -0.00487 0.02792 + D114 -3.12358 -0.00091 -0.00136 -0.00126 -0.00262 -3.12620 + D115 0.00187 -0.00007 0.00183 -0.00026 0.00156 0.00342 + D116 -3.13981 0.00086 -0.00035 -0.00167 -0.00202 3.14135 + D117 3.13078 -0.00154 0.00558 0.00083 0.00641 3.13719 + D118 -0.01090 -0.00061 0.00341 -0.00058 0.00283 -0.00807 + D119 -0.00599 0.00010 -0.00051 0.00014 -0.00037 -0.00636 + D120 3.13497 -0.00082 0.00146 0.00186 0.00332 3.13829 + D121 -3.13288 0.00162 -0.00119 -0.00132 -0.00252 -3.13539 + D122 0.00808 0.00070 0.00078 0.00040 0.00118 0.00926 + D123 0.02564 0.00080 -0.00434 -0.00236 -0.00669 0.01895 + D124 -3.10922 0.00138 0.00047 -0.00356 -0.00310 -3.11232 + D125 -3.11587 -0.00013 -0.00216 -0.00095 -0.00310 -3.11897 + D126 0.03246 0.00044 0.00265 -0.00215 0.00049 0.03295 + D127 -0.02351 -0.00086 0.00358 0.00241 0.00600 -0.01751 + D128 3.11125 -0.00141 -0.00110 0.00362 0.00251 3.11376 + D129 3.11872 0.00007 0.00161 0.00068 0.00229 3.12101 + D130 -0.02971 -0.00049 -0.00308 0.00189 -0.00119 -0.03090 + D131 1.64545 -0.00050 0.00224 -0.02642 -0.02418 1.62127 + D132 -2.55980 0.00003 0.01128 -0.02510 -0.01383 -2.57363 + D133 -0.44081 -0.00058 -0.00069 -0.02771 -0.02839 -0.46920 + D134 -1.48904 0.00008 0.00718 -0.02768 -0.02050 -1.50954 + D135 0.58889 0.00062 0.01622 -0.02636 -0.01015 0.57874 + D136 2.70788 0.00001 0.00425 -0.02898 -0.02471 2.68317 + Item Value Threshold Converged? + Maximum Force 0.030766 0.000450 NO + RMS Force 0.002885 0.000300 NO + Maximum Displacement 0.411513 0.001800 NO + RMS Displacement 0.111645 0.001200 NO + Predicted change in Energy=-4.912932D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.103498 -1.179807 2.483555 + 2 6 0 2.126794 -2.069765 2.788445 + 3 6 0 2.953137 -2.547382 1.781035 + 4 6 0 2.767619 -2.157421 0.455031 + 5 6 0 1.734388 -1.269772 0.187814 + 6 6 0 0.900268 -0.767462 1.171670 + 7 1 0 0.461308 -0.790287 3.265392 + 8 1 0 2.285481 -2.384044 3.813741 + 9 1 0 3.759895 -3.236787 2.000753 + 10 1 0 0.116247 -0.057866 0.942682 + 11 53 0 1.465718 -0.692530 -1.852289 + 12 6 0 3.671131 -2.692912 -0.647185 + 13 8 0 3.378722 -2.276247 -1.811223 + 14 8 0 4.584149 -3.462739 -0.344655 + 15 6 0 -0.110348 0.645435 -1.421616 + 16 6 0 -1.394437 0.309188 -1.255101 + 17 6 0 -2.371170 1.359417 -0.868450 + 18 6 0 -3.588332 1.504952 -1.537927 + 19 6 0 -2.063734 2.213117 0.192141 + 20 6 0 -4.475647 2.503208 -1.159799 + 21 1 0 -3.836652 0.841422 -2.359057 + 22 6 0 -2.957009 3.208191 0.571830 + 23 1 0 -1.127922 2.086850 0.726304 + 24 6 0 -4.163597 3.355392 -0.103167 + 25 1 0 -5.414608 2.616172 -1.690439 + 26 1 0 -2.710435 3.863767 1.399824 + 27 1 0 -4.862309 4.129677 0.194324 + 28 6 0 -4.571456 -1.808720 -0.714282 + 29 6 0 -3.292166 -1.466273 -0.291797 + 30 6 0 -3.042988 -1.248773 1.063093 + 31 6 0 -4.079582 -1.349440 1.978279 + 32 6 0 -5.373507 -1.692117 1.572464 + 33 6 0 -5.598065 -1.929577 0.217453 + 34 1 0 -4.773560 -1.973101 -1.766984 + 35 1 0 -2.044098 -0.995940 1.400404 + 36 1 0 -3.879011 -1.168703 3.029916 + 37 1 0 -6.592725 -2.200968 -0.121890 + 38 16 0 -1.976846 -1.356134 -1.494908 + 39 1 0 0.227260 1.679987 -1.378324 + 40 6 0 -6.489557 -1.779907 2.576782 + 41 1 0 -6.782103 -0.780159 2.913751 + 42 1 0 -7.371467 -2.261824 2.149871 + 43 1 0 -6.180040 -2.343762 3.460845 + 44 16 0 1.709121 3.808662 -1.309769 + 45 6 0 2.246088 2.953610 0.141925 + 46 6 0 3.376537 2.116198 0.137438 + 47 6 0 1.575455 3.079736 1.372690 + 48 6 0 3.822108 1.477755 1.290253 + 49 1 0 3.919955 1.970541 -0.791173 + 50 6 0 2.026700 2.440156 2.522542 + 51 1 0 0.688030 3.703113 1.426844 + 52 6 0 3.165813 1.633205 2.511699 + 53 1 0 4.701191 0.840205 1.234531 + 54 1 0 1.475231 2.571386 3.450531 + 55 6 0 3.671603 0.970805 3.766243 + 56 1 0 4.337442 1.638419 4.325313 + 57 1 0 2.848765 0.698332 4.432781 + 58 1 0 4.234429 0.062904 3.534888 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1263319 0.0720024 0.0651021 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5054.9651126013 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5054.9086560747 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5054.8995565788 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.99D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000622 -0.000295 0.000332 Ang= 0.09 deg. + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.998595 0.052022 -0.000448 -0.010033 Ang= 6.07 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72501168. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 201. + Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 4915 3815. + Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 201. + Iteration 1 A^-1*A deviation from orthogonality is 4.17D-14 for 1388 1355. + Error on total polarization charges = 0.06422 + SCF Done: E(RwB97XD) = -8986.06387613 A.U. after 14 cycles + NFock= 14 Conv=0.90D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000037615 -0.000099344 0.000002605 + 2 6 -0.000056271 0.000096457 0.000050199 + 3 6 -0.000041223 -0.000060662 -0.000013878 + 4 6 0.000087339 0.000010398 0.000097532 + 5 6 -0.000069815 0.000150244 0.000078978 + 6 6 0.000069612 -0.000077203 -0.000155906 + 7 1 -0.000000662 -0.000005168 0.000010792 + 8 1 0.000015994 0.000005501 0.000018837 + 9 1 -0.000003999 -0.000011092 -0.000016266 + 10 1 -0.000066745 -0.000013733 -0.000019187 + 11 53 0.000130767 -0.000122397 0.000162418 + 12 6 -0.000001344 0.000048077 -0.000011896 + 13 8 -0.000041501 -0.000038581 -0.000016770 + 14 8 -0.000014983 0.000024462 -0.000060997 + 15 6 -0.000127389 -0.000055538 -0.000140100 + 16 6 0.000096340 -0.000012182 0.000121932 + 17 6 -0.000049057 0.000006971 0.000017796 + 18 6 0.000030066 -0.000006954 0.000042809 + 19 6 -0.000069144 -0.000018307 -0.000093067 + 20 6 -0.000002691 0.000038203 0.000016918 + 21 1 -0.000011346 0.000012753 -0.000003756 + 22 6 0.000012765 -0.000021917 0.000008195 + 23 1 0.000015743 -0.000011148 -0.000014781 + 24 6 -0.000016904 0.000014807 -0.000005887 + 25 1 -0.000000691 0.000000099 -0.000003173 + 26 1 -0.000003167 0.000004434 -0.000009284 + 27 1 -0.000002921 -0.000001086 -0.000009564 + 28 6 -0.000052467 -0.000002248 -0.000011162 + 29 6 0.000055278 0.000020101 -0.000039619 + 30 6 -0.000035150 -0.000093534 -0.000012753 + 31 6 -0.000055764 -0.000059174 0.000030967 + 32 6 0.000060833 0.000133937 -0.000011146 + 33 6 -0.000014490 -0.000012991 0.000028915 + 34 1 -0.000004782 0.000005494 0.000011048 + 35 1 0.000140462 0.000030750 0.000037291 + 36 1 -0.000002293 0.000045639 -0.000016427 + 37 1 0.000012663 0.000037424 -0.000009455 + 38 16 0.000115713 0.000031200 -0.000026949 + 39 1 -0.000075241 0.000073921 0.000018516 + 40 6 -0.000011861 -0.000051794 0.000012646 + 41 1 0.000008463 0.000028846 0.000001712 + 42 1 0.000015237 -0.000032848 0.000015986 + 43 1 -0.000016942 -0.000018001 -0.000028692 + 44 16 -0.000113244 0.000127020 0.000063309 + 45 6 0.000212689 -0.000171833 -0.000001746 + 46 6 -0.000000430 -0.000014983 -0.000018865 + 47 6 -0.000059429 -0.000060124 -0.000051157 + 48 6 -0.000028830 0.000021397 -0.000025280 + 49 1 -0.000030795 -0.000009368 0.000014946 + 50 6 -0.000070984 -0.000034553 -0.000024683 + 51 1 0.000018004 0.000005170 -0.000005307 + 52 6 0.000082852 0.000098024 0.000040474 + 53 1 -0.000008649 0.000023679 -0.000001230 + 54 1 0.000011396 0.000016459 0.000004027 + 55 6 -0.000102957 -0.000048044 -0.000050211 + 56 1 -0.000007512 -0.000017042 -0.000024740 + 57 1 -0.000016152 0.000043871 -0.000010315 + 58 1 0.000133224 0.000026512 0.000035398 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000212689 RMS 0.000057440 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000403001 RMS 0.000067214 + Search for a local minimum. + Step number 92 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 62 63 64 65 66 + 67 68 69 70 71 + 72 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-0.01772 + D96 3.13731 0.00001 0.00021 0.00000 0.00021 3.13752 + D97 3.10801 0.00004 -0.00042 0.00000 -0.00042 3.10759 + D98 -0.01943 0.00004 -0.00093 0.00000 -0.00093 -0.02036 + D99 1.26431 0.00001 0.06081 0.00000 0.06081 1.32512 + D100 -2.92581 0.00004 0.05898 0.00000 0.05898 -2.86683 + D101 -0.81302 -0.00000 0.05999 0.00000 0.05999 -0.75303 + D102 -1.86179 -0.00002 0.06198 0.00000 0.06198 -1.79981 + D103 0.23127 0.00001 0.06015 0.00000 0.06015 0.29143 + D104 2.34406 -0.00003 0.06116 0.00000 0.06116 2.40523 + D105 1.10576 0.00014 0.00445 0.00000 0.00445 1.11021 + D106 -2.04602 0.00010 0.00522 0.00000 0.00522 -2.04080 + D107 3.10548 -0.00010 -0.00195 0.00000 -0.00195 3.10353 + D108 -0.02829 -0.00006 -0.00096 0.00000 -0.00096 -0.02926 + D109 -0.02649 -0.00006 -0.00266 0.00000 -0.00266 -0.02916 + D110 3.12291 -0.00002 -0.00168 0.00000 -0.00168 3.12124 + D111 -3.10405 0.00008 0.00186 0.00000 0.00186 -3.10219 + D112 0.02501 0.00004 0.00046 0.00000 0.00046 0.02547 + D113 0.02792 0.00004 0.00260 0.00000 0.00260 0.03052 + D114 -3.12620 -0.00000 0.00119 0.00000 0.00119 -3.12501 + D115 0.00342 0.00003 0.00030 0.00000 0.00030 0.00372 + D116 3.14135 0.00004 0.00162 0.00000 0.00162 -3.14022 + D117 3.13719 -0.00002 -0.00069 0.00000 -0.00069 3.13650 + D118 -0.00807 -0.00000 0.00064 0.00000 0.00064 -0.00743 + D119 -0.00636 0.00002 -0.00015 0.00000 -0.00015 -0.00651 + D120 3.13829 -0.00003 -0.00178 0.00000 -0.00178 3.13651 + D121 -3.13539 0.00006 0.00126 0.00000 0.00126 -3.13413 + D122 0.00926 0.00000 -0.00037 0.00000 -0.00037 0.00889 + D123 0.01895 0.00003 0.00220 0.00000 0.00220 0.02114 + D124 -3.11232 0.00003 0.00348 0.00000 0.00348 -3.10884 + D125 -3.11897 0.00002 0.00087 0.00000 0.00087 -3.11809 + D126 0.03295 0.00002 0.00215 0.00000 0.00215 0.03511 + D127 -0.01751 -0.00006 -0.00227 0.00000 -0.00227 -0.01978 + D128 3.11376 -0.00006 -0.00354 0.00000 -0.00354 3.11022 + D129 3.12101 -0.00000 -0.00064 0.00000 -0.00064 3.12038 + D130 -0.03090 0.00000 -0.00190 0.00000 -0.00190 -0.03281 + D131 1.62127 0.00002 0.02574 0.00000 0.02574 1.64701 + D132 -2.57363 -0.00002 0.02466 0.00000 0.02466 -2.54898 + D133 -0.46920 0.00008 0.02693 0.00000 0.02693 -0.44227 + D134 -1.50954 0.00002 0.02707 0.00000 0.02707 -1.48247 + D135 0.57874 -0.00002 0.02598 0.00000 0.02598 0.60472 + D136 2.68317 0.00007 0.02826 0.00000 0.02826 2.71143 + Item Value Threshold Converged? + Maximum Force 0.000403 0.000450 YES + RMS Force 0.000067 0.000300 YES + Maximum Displacement 0.090597 0.001800 NO + RMS Displacement 0.018043 0.001200 NO + Predicted change in Energy=-5.756232D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.100996 -1.190301 2.479473 + 2 6 0 2.128150 -2.076341 2.782625 + 3 6 0 2.957866 -2.546825 1.774447 + 4 6 0 2.771751 -2.153358 0.449622 + 5 6 0 1.734901 -1.269238 0.184437 + 6 6 0 0.898023 -0.773559 1.168852 + 7 1 0 0.456035 -0.806633 3.261942 + 8 1 0 2.287154 -2.393230 3.807095 + 9 1 0 3.767637 -3.233249 1.992475 + 10 1 0 0.111163 -0.066703 0.941045 + 11 53 0 1.465805 -0.685950 -1.853192 + 12 6 0 3.678139 -2.681029 -0.654121 + 13 8 0 3.381859 -2.265343 -1.817560 + 14 8 0 4.596405 -3.445288 -0.353493 + 15 6 0 -0.113094 0.648298 -1.419737 + 16 6 0 -1.396972 0.310503 -1.255528 + 17 6 0 -2.375624 1.358990 -0.868679 + 18 6 0 -3.590851 1.506241 -1.541256 + 19 6 0 -2.071322 2.210221 0.194659 + 20 6 0 -4.479114 2.503880 -1.163529 + 21 1 0 -3.836999 0.844777 -2.364708 + 22 6 0 -2.965429 3.204692 0.574009 + 23 1 0 -1.136909 2.082602 0.730953 + 24 6 0 -4.170042 3.353700 -0.104158 + 25 1 0 -5.416446 2.618193 -1.696753 + 26 1 0 -2.721112 3.858415 1.404124 + 27 1 0 -4.869416 4.127563 0.192857 + 28 6 0 -4.575405 -1.793977 -0.716250 + 29 6 0 -3.291185 -1.467520 -0.295145 + 30 6 0 -3.035046 -1.267060 1.060907 + 31 6 0 -4.068976 -1.369285 1.979380 + 32 6 0 -5.367166 -1.695800 1.575001 + 33 6 0 -5.599269 -1.915677 0.218040 + 34 1 0 -4.783057 -1.945270 -1.769795 + 35 1 0 -2.032909 -1.025669 1.397369 + 36 1 0 -3.862673 -1.201991 3.032095 + 37 1 0 -6.597729 -2.174185 -0.120204 + 38 16 0 -1.978249 -1.354353 -1.500823 + 39 1 0 0.223409 1.683077 -1.373947 + 40 6 0 -6.481266 -1.784304 2.581355 + 41 1 0 -6.805359 -0.782893 2.883269 + 42 1 0 -7.347513 -2.306729 2.170200 + 43 1 0 -6.156159 -2.307882 3.484094 + 44 16 0 1.723268 3.790727 -1.314945 + 45 6 0 2.251063 2.940982 0.143334 + 46 6 0 3.381894 2.104493 0.151966 + 47 6 0 1.569245 3.071425 1.367604 + 48 6 0 3.819119 1.473298 1.312262 + 49 1 0 3.932887 1.954294 -0.771422 + 50 6 0 2.011941 2.439278 2.524467 + 51 1 0 0.680397 3.693608 1.410660 + 52 6 0 3.153467 1.635418 2.527568 + 53 1 0 4.699819 0.837222 1.267394 + 54 1 0 1.452867 2.575005 3.447289 + 55 6 0 3.651691 0.985132 3.791302 + 56 1 0 4.289503 1.669647 4.362487 + 57 1 0 2.823698 0.692296 4.442708 + 58 1 0 4.242715 0.092457 3.571238 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1264761 0.0719329 0.0651867 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.7015898880 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.6451573871 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.6360571821 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.01D-06 NBF= 948 + NBsUse= 942 1.00D-06 EigRej= 9.03D-07 NBFU= 942 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000017 -0.000008 0.000009 Ang= 0.00 deg. + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000605 0.000287 -0.000322 Ang= -0.09 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72471675. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 203. + Iteration 1 A*A^-1 deviation from orthogonality is 6.46D-15 for 4914 3815. + Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 203. + Iteration 1 A^-1*A deviation from orthogonality is 6.35D-15 for 1381 1349. + Error on total polarization charges = 0.06418 + SCF Done: E(RwB97XD) = -8986.06393506 A.U. after 11 cycles + NFock= 11 Conv=0.33D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000049498 0.000021836 -0.000007114 + 2 6 0.000029357 0.000029870 0.000010884 + 3 6 -0.000020111 -0.000038716 -0.000011884 + 4 6 0.000088942 0.000045548 -0.000012189 + 5 6 0.000067616 0.000023467 0.000007669 + 6 6 -0.000033279 0.000016325 0.000058290 + 7 1 -0.000002988 -0.000002235 0.000000922 + 8 1 -0.000001745 -0.000006074 0.000001035 + 9 1 -0.000005694 0.000003395 0.000008679 + 10 1 -0.000009769 -0.000011663 0.000016733 + 11 53 -0.000048949 -0.000070768 -0.000036308 + 12 6 -0.000090534 -0.000061672 0.000020474 + 13 8 -0.000009247 0.000050339 0.000047112 + 14 8 0.000033471 0.000007466 -0.000001602 + 15 6 -0.000088421 -0.000068637 -0.000119278 + 16 6 0.000007911 -0.000042509 -0.000024230 + 17 6 0.000014956 -0.000005088 -0.000004372 + 18 6 -0.000006252 -0.000000376 0.000004797 + 19 6 0.000000927 0.000026448 0.000015043 + 20 6 0.000005783 -0.000003741 -0.000000760 + 21 1 0.000003140 -0.000001076 0.000009086 + 22 6 -0.000004180 0.000003631 -0.000004853 + 23 1 0.000013884 0.000010552 -0.000009830 + 24 6 0.000004461 -0.000006053 0.000006852 + 25 1 -0.000003254 -0.000001411 -0.000001094 + 26 1 0.000004672 0.000002665 -0.000004572 + 27 1 -0.000000526 0.000001679 -0.000002236 + 28 6 -0.000011008 -0.000017849 0.000014356 + 29 6 0.000016928 0.000038886 0.000021424 + 30 6 0.000002615 -0.000026184 0.000002248 + 31 6 0.000011688 0.000012411 -0.000013839 + 32 6 0.000000993 0.000001569 -0.000005005 + 33 6 -0.000006654 -0.000006278 0.000010662 + 34 1 0.000002927 -0.000004659 -0.000005156 + 35 1 -0.000021442 -0.000009114 -0.000003446 + 36 1 0.000005149 0.000007918 -0.000002963 + 37 1 -0.000001063 0.000003793 -0.000001903 + 38 16 0.000032561 0.000010363 0.000031491 + 39 1 -0.000028072 0.000056171 0.000008491 + 40 6 -0.000002753 0.000007962 0.000001997 + 41 1 0.000005244 0.000004200 0.000013169 + 42 1 -0.000001658 0.000008972 -0.000001038 + 43 1 -0.000008363 -0.000013098 -0.000007208 + 44 16 0.000073839 0.000050269 0.000017469 + 45 6 -0.000023668 -0.000037007 -0.000031978 + 46 6 0.000028540 0.000020771 0.000029342 + 47 6 -0.000025208 0.000008951 -0.000028740 + 48 6 0.000013973 0.000023834 -0.000081525 + 49 1 -0.000006570 -0.000007409 0.000003479 + 50 6 -0.000008648 -0.000002688 0.000026162 + 51 1 0.000000622 -0.000004395 0.000005448 + 52 6 0.000008673 0.000051787 0.000032879 + 53 1 0.000002025 -0.000008145 -0.000003521 + 54 1 0.000015243 -0.000006685 -0.000002161 + 55 6 -0.000057390 -0.000098815 -0.000020892 + 56 1 -0.000018586 -0.000008612 0.000008998 + 57 1 -0.000014372 0.000000361 -0.000004980 + 58 1 0.000014766 0.000019516 0.000019490 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000119278 RMS 0.000028424 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000977803 RMS 0.000074377 + Search for a local minimum. + Step number 93 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 62 63 64 65 66 + 67 68 69 70 71 + 72 73 75 76 77 + 78 79 80 81 82 + 83 84 85 86 87 + 88 89 90 91 74 + 92 93 + ITU= 0 -1 0 0 -1 -1 0 0 0 1 -1 0 -1 0 0 1 1 -1 -1 1 + ITU= -1 -1 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 0 + ITU= -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 -1 + ITU= -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00005 0.00068 0.00207 0.00397 0.00583 + Eigenvalues --- 0.00724 0.00945 0.01143 0.01293 0.01562 + Eigenvalues --- 0.01627 0.01648 0.01697 0.01760 0.01786 + Eigenvalues --- 0.01793 0.01807 0.01844 0.01878 0.01899 + Eigenvalues --- 0.02004 0.02082 0.02103 0.02232 0.02237 + Eigenvalues --- 0.02276 0.02312 0.02378 0.02397 0.02419 + Eigenvalues --- 0.02516 0.02534 0.02570 0.02607 0.02632 + Eigenvalues --- 0.02640 0.02720 0.02766 0.02846 0.02888 + Eigenvalues --- 0.02910 0.02928 0.02964 0.03088 0.03192 + Eigenvalues --- 0.03425 0.03951 0.04400 0.04680 0.05583 + Eigenvalues --- 0.05652 0.05758 0.05980 0.06906 0.09431 + Eigenvalues --- 0.10241 0.10328 0.10747 0.11093 0.11237 + Eigenvalues --- 0.11330 0.11370 0.11444 0.11562 0.11776 + Eigenvalues --- 0.11788 0.11928 0.12044 0.12153 0.12186 + Eigenvalues --- 0.12219 0.12377 0.12500 0.12573 0.12664 + Eigenvalues --- 0.12695 0.12845 0.14102 0.14277 0.14417 + Eigenvalues --- 0.14524 0.14806 0.15094 0.16024 0.16988 + Eigenvalues --- 0.17191 0.17480 0.18010 0.18087 0.18736 + Eigenvalues --- 0.19082 0.19178 0.19329 0.19395 0.19444 + Eigenvalues --- 0.19520 0.19542 0.19655 0.20124 0.20735 + Eigenvalues --- 0.21488 0.22189 0.22635 0.23953 0.24484 + Eigenvalues --- 0.25406 0.25992 0.27401 0.28076 0.28643 + Eigenvalues --- 0.29401 0.31317 0.32049 0.32461 0.33285 + Eigenvalues --- 0.33675 0.33883 0.34172 0.34301 0.34573 + Eigenvalues --- 0.34652 0.34733 0.35572 0.35718 0.35763 + Eigenvalues --- 0.35813 0.35981 0.36010 0.36028 0.36081 + Eigenvalues --- 0.36097 0.36147 0.36238 0.36280 0.36293 + Eigenvalues --- 0.36340 0.36542 0.36687 0.37230 0.37677 + Eigenvalues --- 0.38903 0.41035 0.41439 0.41897 0.42038 + Eigenvalues --- 0.42457 0.42617 0.43235 0.43377 0.44464 + Eigenvalues --- 0.46931 0.47101 0.47539 0.47816 0.47833 + Eigenvalues --- 0.48010 0.48123 0.48316 0.50857 0.51582 + Eigenvalues --- 0.51609 0.51753 0.58680 0.61350 0.74671 + Eigenvalues --- 0.78768 1.08384 1.41039 + Eigenvalue 1 is 5.45D-05 Eigenvector: + D102 D104 D103 D99 D101 + 1 0.41816 0.41630 0.40123 0.39311 0.39125 + D100 D132 D131 D133 D135 + 1 0.37617 0.06813 0.06518 0.05822 0.05717 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 + RFO step: Lambda=-1.25893900D-05. + DidBck=T Rises=F RFO-DIIS coefs: -0.23356 1.23356 + Iteration 1 RMS(Cart)= 0.02629268 RMS(Int)= 0.00078638 + Iteration 2 RMS(Cart)= 0.00082840 RMS(Int)= 0.00000179 + Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000155 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62666 0.00000 0.00009 -0.00010 -0.00001 2.62665 + R2 2.62706 0.00001 -0.00019 -0.00008 -0.00028 2.62678 + R3 2.04879 -0.00000 -0.00003 0.00003 -0.00000 2.04879 + R4 2.62271 0.00000 -0.00031 0.00010 -0.00021 2.62250 + R5 2.04862 0.00000 -0.00006 0.00003 -0.00003 2.04859 + R6 2.63521 -0.00001 0.00013 -0.00010 0.00003 2.63525 + R7 2.04793 -0.00000 -0.00003 -0.00001 -0.00004 2.04788 + R8 2.62328 -0.00000 -0.00013 0.00000 -0.00013 2.62315 + R9 2.87724 -0.00006 -0.00020 0.00017 -0.00003 2.87722 + R10 2.61516 0.00007 0.00077 -0.00031 0.00046 2.61562 + R11 4.03737 0.00012 0.00155 -0.00066 0.00088 4.03826 + R12 2.04465 -0.00001 -0.00004 0.00009 0.00005 2.04470 + R13 3.99132 0.00001 -0.00078 0.00223 0.00146 3.99277 + R14 8.53450 0.00000 0.05603 -0.03793 0.01810 8.55260 + R15 2.40090 -0.00003 -0.00006 0.00002 -0.00004 2.40085 + R16 2.32803 0.00001 0.00008 0.00007 0.00014 2.32817 + R17 2.52787 -0.00006 0.00023 -0.00014 0.00009 2.52795 + R18 2.05807 0.00003 0.00006 0.00014 0.00020 2.05826 + R19 2.80721 0.00003 -0.00020 0.00015 -0.00005 2.80716 + R20 3.36445 -0.00002 0.00014 -0.00019 -0.00005 3.36440 + R21 2.63941 -0.00001 0.00003 0.00005 0.00008 2.63949 + R22 2.63742 0.00004 0.00025 -0.00027 -0.00002 2.63740 + R23 2.62323 0.00000 -0.00013 0.00009 -0.00003 2.62320 + R24 2.04946 -0.00001 -0.00001 0.00000 -0.00001 2.04945 + R25 2.62686 -0.00000 -0.00003 -0.00001 -0.00003 2.62683 + R26 2.05018 0.00000 -0.00001 -0.00003 -0.00004 2.05014 + R27 2.63207 0.00000 0.00007 -0.00001 0.00006 2.63213 + R28 2.04928 0.00000 -0.00000 0.00001 0.00001 2.04928 + R29 2.62747 -0.00001 -0.00005 -0.00000 -0.00006 2.62741 + R30 2.04940 0.00000 0.00002 0.00000 0.00002 2.04943 + R31 2.04947 0.00000 0.00001 -0.00001 0.00000 2.04947 + R32 2.62742 0.00001 -0.00065 -0.00001 -0.00067 2.62675 + R33 2.62937 -0.00000 0.00055 0.00012 0.00067 2.63004 + R34 2.04926 0.00001 0.00009 -0.00003 0.00006 2.04931 + R35 2.63525 -0.00003 0.00038 0.00028 0.00066 2.63591 + R36 3.37530 0.00001 -0.00039 0.00041 0.00002 3.37532 + R37 2.62056 -0.00000 -0.00069 -0.00005 -0.00074 2.61982 + R38 2.04907 -0.00002 -0.00029 0.00015 -0.00014 2.04893 + R39 2.64253 0.00002 0.00077 0.00003 0.00080 2.64333 + R40 2.05169 -0.00000 0.00008 0.00004 0.00012 2.05181 + R41 2.63450 -0.00001 -0.00058 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+ D95 -0.01772 0.00000 -0.00088 0.00152 0.00063 -0.01708 + D96 3.13752 -0.00000 -0.00026 0.00268 0.00242 3.13995 + D97 3.10759 0.00001 0.00052 0.00838 0.00891 3.11650 + D98 -0.02036 0.00000 0.00114 0.00955 0.01070 -0.00966 + D99 1.32512 -0.00001 -0.07501 -0.03338 -0.10839 1.21672 + D100 -2.86683 -0.00001 -0.07276 -0.03052 -0.10328 -2.97010 + D101 -0.75303 -0.00001 -0.07400 -0.03426 -0.10826 -0.86129 + D102 -1.79981 -0.00001 -0.07645 -0.04041 -0.11687 -1.91668 + D103 0.29143 -0.00001 -0.07420 -0.03754 -0.11175 0.17968 + D104 2.40523 -0.00002 -0.07545 -0.04128 -0.11673 2.28850 + D105 1.11021 0.00003 -0.00549 0.00637 0.00088 1.11109 + D106 -2.04080 0.00015 -0.00644 0.00561 -0.00083 -2.04163 + D107 3.10353 0.00016 0.00240 -0.00402 -0.00162 3.10192 + D108 -0.02926 0.00010 0.00119 -0.00166 -0.00047 -0.02973 + D109 -0.02916 0.00004 0.00328 -0.00328 0.00000 -0.02916 + D110 3.12124 -0.00002 0.00207 -0.00092 0.00115 3.12238 + D111 -3.10219 -0.00017 -0.00229 0.00415 0.00185 -3.10034 + D112 0.02547 -0.00010 -0.00056 0.00232 0.00175 0.02722 + D113 0.03052 -0.00005 -0.00320 0.00344 0.00024 0.03076 + D114 -3.12501 0.00002 -0.00147 0.00161 0.00014 -3.12488 + D115 0.00372 0.00001 -0.00037 -0.00034 -0.00071 0.00302 + D116 -3.14022 -0.00005 -0.00200 0.00183 -0.00017 -3.14038 + D117 3.13650 0.00008 0.00085 -0.00270 -0.00185 3.13465 + D118 -0.00743 0.00001 -0.00079 -0.00053 -0.00132 -0.00875 + D119 -0.00651 0.00000 0.00018 0.00003 0.00021 -0.00630 + D120 3.13651 0.00005 0.00219 -0.00238 -0.00018 3.13633 + D121 -3.13413 -0.00006 -0.00156 0.00187 0.00031 -3.13382 + D122 0.00889 -0.00002 0.00046 -0.00054 -0.00009 0.00881 + D123 0.02114 -0.00006 -0.00271 0.00383 0.00112 0.02227 + D124 -3.10884 -0.00009 -0.00429 0.00555 0.00126 -3.10758 + D125 -3.11809 0.00000 -0.00108 0.00166 0.00058 -3.11751 + D126 0.03511 -0.00003 -0.00265 0.00338 0.00072 0.03583 + D127 -0.01978 0.00005 0.00280 -0.00368 -0.00088 -0.02066 + D128 3.11022 0.00008 0.00436 -0.00539 -0.00102 3.10920 + D129 3.12038 0.00000 0.00078 -0.00126 -0.00048 3.11990 + D130 -0.03281 0.00004 0.00235 -0.00297 -0.00063 -0.03343 + D131 1.64701 0.00003 -0.03176 0.02774 -0.00402 1.64299 + D132 -2.54898 0.00003 -0.03042 0.02621 -0.00420 -2.55318 + D133 -0.44227 0.00002 -0.03322 0.02969 -0.00353 -0.44580 + D134 -1.48247 -0.00000 -0.03339 0.02952 -0.00387 -1.48634 + D135 0.60472 -0.00001 -0.03205 0.02800 -0.00405 0.60067 + D136 2.71143 -0.00001 -0.03485 0.03148 -0.00338 2.70805 + Item Value Threshold Converged? + Maximum Force 0.000978 0.000450 NO + RMS Force 0.000074 0.000300 YES + Maximum Displacement 0.155688 0.001800 NO + RMS Displacement 0.026270 0.001200 NO + Predicted change in Energy=-7.914645D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.091149 -1.211474 2.467050 + 2 6 0 2.115189 -2.103101 2.764279 + 3 6 0 2.948847 -2.562686 1.754483 + 4 6 0 2.769078 -2.153604 0.433497 + 5 6 0 1.734364 -1.265499 0.173701 + 6 6 0 0.894627 -0.779126 1.160662 + 7 1 0 0.443710 -0.835432 3.251169 + 8 1 0 2.269170 -2.432171 3.785653 + 9 1 0 3.756742 -3.252614 1.968253 + 10 1 0 0.110398 -0.067522 0.938513 + 11 53 0 1.472258 -0.662867 -1.859698 + 12 6 0 3.679772 -2.670080 -0.671976 + 13 8 0 3.389224 -2.240994 -1.831966 + 14 8 0 4.596366 -3.438150 -0.375684 + 15 6 0 -0.113297 0.663490 -1.422575 + 16 6 0 -1.394871 0.318259 -1.255479 + 17 6 0 -2.379035 1.361208 -0.867741 + 18 6 0 -3.595581 1.502118 -1.539378 + 19 6 0 -2.078829 2.213172 0.196158 + 20 6 0 -4.489385 2.494018 -1.159675 + 21 1 0 -3.838497 0.840339 -2.363530 + 22 6 0 -2.978697 3.201555 0.577735 + 23 1 0 -1.143636 2.089973 0.732086 + 24 6 0 -4.184616 3.344303 -0.099393 + 25 1 0 -5.427634 2.603675 -1.692275 + 26 1 0 -2.737645 3.855532 1.408619 + 27 1 0 -4.888445 4.113529 0.199139 + 28 6 0 -4.561034 -1.811675 -0.721791 + 29 6 0 -3.283400 -1.468318 -0.295294 + 30 6 0 -3.038411 -1.252420 1.060809 + 31 6 0 -4.077109 -1.357400 1.972978 + 32 6 0 -5.369240 -1.702483 1.563184 + 33 6 0 -5.589910 -1.936556 0.207087 + 34 1 0 -4.760438 -1.972816 -1.775499 + 35 1 0 -2.041551 -0.995684 1.401321 + 36 1 0 -3.880062 -1.176737 3.025321 + 37 1 0 -6.583527 -2.207306 -0.135812 + 38 16 0 -1.965671 -1.350976 -1.495345 + 39 1 0 0.218354 1.699838 -1.374457 + 40 6 0 -6.485126 -1.805051 2.566364 + 41 1 0 -6.751323 -0.815002 2.949831 + 42 1 0 -7.379333 -2.246601 2.121691 + 43 1 0 -6.187811 -2.416928 3.422541 + 44 16 0 1.707461 3.817393 -1.263728 + 45 6 0 2.243694 2.942460 0.176142 + 46 6 0 3.377903 2.110650 0.165205 + 47 6 0 1.566678 3.048493 1.405457 + 48 6 0 3.822694 1.460975 1.312219 + 49 1 0 3.926036 1.979955 -0.762897 + 50 6 0 2.017144 2.398091 2.549232 + 51 1 0 0.675389 3.665951 1.463648 + 52 6 0 3.162223 1.599487 2.533346 + 53 1 0 4.705695 0.829289 1.252348 + 54 1 0 1.461662 2.515347 3.476698 + 55 6 0 3.670184 0.930037 3.783137 + 56 1 0 4.311036 1.606830 4.360191 + 57 1 0 2.847391 0.625871 4.435797 + 58 1 0 4.261270 0.042075 3.545447 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1267044 0.0719283 0.0651882 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5056.8796618268 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5056.8231468548 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5056.8140482766 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.97D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999991 -0.004132 0.000196 -0.000529 Ang= -0.48 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72383232. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 410. + Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 2572 974. + Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 410. + Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 2678 377. + Error on total polarization charges = 0.06422 + SCF Done: E(RwB97XD) = -8986.06387174 A.U. after 15 cycles + NFock= 15 Conv=0.27D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000057132 -0.000041478 0.000050745 + 2 6 0.000018386 0.000092574 0.000040199 + 3 6 -0.000023435 -0.000040163 -0.000009327 + 4 6 0.000042546 -0.000088399 -0.000012748 + 5 6 -0.000026627 0.000150714 0.000123071 + 6 6 -0.000078222 -0.000089356 -0.000203093 + 7 1 0.000005162 -0.000001728 0.000008727 + 8 1 -0.000013310 -0.000015579 0.000012436 + 9 1 0.000003943 -0.000010261 -0.000020304 + 10 1 -0.000010688 -0.000043285 -0.000099790 + 11 53 -0.000197484 0.000121563 0.000079392 + 12 6 0.000064962 -0.000055600 0.000068738 + 13 8 -0.000014366 0.000058301 -0.000003257 + 14 8 -0.000068956 0.000060411 -0.000045536 + 15 6 0.000114278 -0.000206421 0.000025710 + 16 6 0.000066327 -0.000038393 0.000022167 + 17 6 0.000026235 0.000049288 0.000019943 + 18 6 0.000044025 -0.000023501 0.000023710 + 19 6 -0.000054568 -0.000029481 0.000073917 + 20 6 0.000012041 0.000031874 -0.000012762 + 21 1 -0.000001664 -0.000021126 0.000010304 + 22 6 0.000022812 0.000020394 -0.000020569 + 23 1 0.000030453 0.000008879 -0.000024888 + 24 6 -0.000020920 -0.000007387 -0.000002160 + 25 1 -0.000007914 -0.000006472 0.000011382 + 26 1 -0.000003566 0.000001422 -0.000012604 + 27 1 0.000000703 -0.000001623 0.000001719 + 28 6 -0.000014043 0.000018263 -0.000009138 + 29 6 0.000036678 0.000098604 -0.000071180 + 30 6 0.000006109 -0.000005883 -0.000066075 + 31 6 -0.000019009 0.000073411 0.000013283 + 32 6 -0.000012899 -0.000205289 0.000068599 + 33 6 -0.000021160 0.000081363 -0.000032544 + 34 1 -0.000009053 -0.000022776 0.000019197 + 35 1 0.000018164 -0.000032361 0.000032248 + 36 1 -0.000013513 -0.000030054 0.000003457 + 37 1 0.000008914 -0.000042935 0.000023674 + 38 16 0.000000438 -0.000016694 0.000022570 + 39 1 -0.000086075 0.000014033 -0.000061923 + 40 6 -0.000080135 -0.000107568 -0.000026930 + 41 1 0.000028461 0.000062887 0.000009458 + 42 1 0.000038783 0.000065843 0.000002243 + 43 1 0.000050824 0.000061296 -0.000034554 + 44 16 -0.000026868 0.000031190 -0.000147585 + 45 6 0.000020854 0.000072693 0.000114200 + 46 6 0.000064052 0.000035793 -0.000027871 + 47 6 -0.000012528 -0.000067381 0.000040576 + 48 6 0.000006891 0.000023843 0.000024653 + 49 1 -0.000050779 -0.000027696 0.000046693 + 50 6 0.000101795 0.000010920 0.000007381 + 51 1 0.000024828 0.000013298 -0.000045354 + 52 6 -0.000012202 -0.000022772 -0.000052063 + 53 1 0.000009753 0.000021243 -0.000009404 + 54 1 0.000004272 0.000005706 0.000014346 + 55 6 0.000037307 0.000068413 0.000007142 + 56 1 -0.000040559 -0.000015345 0.000027780 + 57 1 -0.000021501 0.000020590 0.000023240 + 58 1 -0.000025085 -0.000057800 -0.000021236 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000206421 RMS 0.000055705 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000731946 RMS 0.000065380 + Search for a local minimum. + Step number 94 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 66 67 68 69 70 + 71 72 73 75 76 + 77 78 79 80 81 + 82 83 84 85 86 + 87 88 89 90 91 + 74 92 93 94 + DE= 6.33D-05 DEPred=-7.91D-06 R=-8.00D+00 + Trust test=-8.00D+00 RLast= 2.76D-01 DXMaxT set to 5.00D-02 + ITU= -1 0 -1 0 0 -1 -1 0 0 0 1 -1 0 -1 0 0 1 1 -1 -1 + ITU= 1 -1 -1 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 0 + ITU= 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 0 + ITU= -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00010 0.00064 0.00203 0.00458 0.00651 + Eigenvalues --- 0.00768 0.01084 0.01112 0.01380 0.01588 + Eigenvalues --- 0.01628 0.01682 0.01730 0.01744 0.01787 + Eigenvalues --- 0.01796 0.01807 0.01832 0.01849 0.01928 + Eigenvalues --- 0.01977 0.02077 0.02115 0.02152 0.02248 + Eigenvalues --- 0.02272 0.02343 0.02366 0.02392 0.02432 + Eigenvalues --- 0.02518 0.02526 0.02578 0.02600 0.02623 + Eigenvalues --- 0.02646 0.02716 0.02766 0.02839 0.02863 + Eigenvalues --- 0.02910 0.02928 0.02969 0.03084 0.03237 + Eigenvalues --- 0.03420 0.03966 0.04411 0.05081 0.05555 + Eigenvalues --- 0.05682 0.05751 0.05963 0.07042 0.09080 + Eigenvalues --- 0.10112 0.10326 0.10745 0.11108 0.11258 + Eigenvalues --- 0.11329 0.11365 0.11432 0.11563 0.11779 + Eigenvalues --- 0.11785 0.11929 0.12053 0.12134 0.12186 + Eigenvalues --- 0.12217 0.12395 0.12468 0.12571 0.12647 + Eigenvalues --- 0.12701 0.12838 0.14028 0.14258 0.14411 + Eigenvalues --- 0.14539 0.14772 0.15109 0.16074 0.17039 + Eigenvalues --- 0.17169 0.17473 0.17901 0.18066 0.18760 + Eigenvalues --- 0.18981 0.19163 0.19309 0.19391 0.19431 + Eigenvalues --- 0.19514 0.19523 0.19606 0.20178 0.20635 + Eigenvalues --- 0.21413 0.22250 0.22688 0.23967 0.24952 + Eigenvalues --- 0.25439 0.25779 0.27414 0.28116 0.28661 + Eigenvalues --- 0.29424 0.31543 0.32065 0.32447 0.33282 + Eigenvalues --- 0.33642 0.33872 0.34164 0.34282 0.34451 + Eigenvalues --- 0.34649 0.34706 0.35575 0.35719 0.35765 + Eigenvalues --- 0.35812 0.35978 0.36012 0.36033 0.36076 + Eigenvalues --- 0.36093 0.36144 0.36242 0.36257 0.36287 + Eigenvalues --- 0.36337 0.36549 0.36686 0.37183 0.37682 + Eigenvalues --- 0.38875 0.41004 0.41479 0.41779 0.42232 + Eigenvalues --- 0.42402 0.42572 0.43326 0.43514 0.44914 + Eigenvalues --- 0.46998 0.47087 0.47550 0.47786 0.47840 + Eigenvalues --- 0.48024 0.48063 0.48382 0.50723 0.51549 + Eigenvalues --- 0.51605 0.51763 0.58205 0.61232 0.71191 + Eigenvalues --- 0.78820 1.11159 1.39927 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 + RFO step: Lambda=-1.15066679D-05. + DidBck=T Rises=T En-DIIS coefs: 0.42894 0.00000 0.57106 + Iteration 1 RMS(Cart)= 0.01311680 RMS(Int)= 0.00005460 + Iteration 2 RMS(Cart)= 0.00007721 RMS(Int)= 0.00000038 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000038 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62665 0.00002 0.00005 -0.00022 -0.00018 2.62648 + R2 2.62678 0.00010 0.00007 0.00039 0.00046 2.62724 + R3 2.04879 0.00000 -0.00001 0.00003 0.00002 2.04881 + R4 2.62250 0.00008 -0.00002 0.00034 0.00032 2.62282 + R5 2.04859 0.00001 -0.00001 0.00006 0.00005 2.04864 + R6 2.63525 -0.00001 0.00004 -0.00018 -0.00014 2.63511 + R7 2.04788 0.00000 0.00001 0.00002 0.00003 2.04792 + R8 2.62315 -0.00001 0.00001 0.00032 0.00033 2.62348 + R9 2.87722 -0.00006 -0.00008 -0.00007 -0.00014 2.87707 + R10 2.61562 -0.00027 0.00009 -0.00081 -0.00072 2.61490 + R11 4.03826 -0.00010 0.00021 -0.00047 -0.00026 4.03800 + R12 2.04470 -0.00000 -0.00005 -0.00009 -0.00014 2.04456 + R13 3.99277 -0.00026 -0.00119 -0.00056 -0.00175 3.99102 + R14 8.55260 0.00014 0.01560 -0.01533 0.00027 8.55287 + R15 2.40085 0.00002 -0.00000 0.00012 0.00012 2.40097 + R16 2.32817 -0.00010 -0.00005 -0.00021 -0.00026 2.32792 + R17 2.52795 -0.00012 0.00005 -0.00009 -0.00003 2.52792 + R18 2.05826 -0.00003 -0.00009 -0.00003 -0.00011 2.05815 + R19 2.80716 0.00002 -0.00006 0.00013 0.00007 2.80723 + R20 3.36440 -0.00000 0.00009 -0.00043 -0.00033 3.36407 + R21 2.63949 -0.00005 -0.00003 -0.00006 -0.00009 2.63940 + R22 2.63740 0.00001 0.00013 -0.00010 0.00002 2.63743 + R23 2.62320 0.00002 -0.00004 0.00010 0.00006 2.62326 + R24 2.04945 0.00001 0.00000 -0.00002 -0.00002 2.04943 + R25 2.62683 0.00002 0.00001 -0.00001 -0.00000 2.62683 + R26 2.05014 0.00001 0.00002 0.00003 0.00005 2.05019 + R27 2.63213 -0.00001 -0.00000 -0.00008 -0.00008 2.63205 + R28 2.04928 -0.00000 -0.00001 -0.00000 -0.00001 2.04928 + R29 2.62741 0.00001 0.00001 0.00004 0.00005 2.62746 + R30 2.04943 -0.00001 -0.00000 -0.00003 -0.00003 2.04940 + R31 2.04947 -0.00000 0.00001 -0.00001 -0.00000 2.04947 + R32 2.62675 0.00003 0.00008 0.00021 0.00029 2.62703 + R33 2.63004 0.00000 -0.00013 -0.00008 -0.00021 2.62983 + R34 2.04931 -0.00001 0.00001 -0.00006 -0.00005 2.04926 + R35 2.63591 -0.00003 -0.00020 -0.00001 -0.00022 2.63570 + R36 3.37532 -0.00007 -0.00019 -0.00010 -0.00029 3.37502 + R37 2.61982 0.00001 0.00010 0.00018 0.00028 2.62010 + R38 2.04893 0.00003 -0.00005 0.00026 0.00021 2.04914 + R39 2.64333 -0.00003 -0.00010 -0.00020 -0.00030 2.64303 + R40 2.05181 -0.00001 -0.00003 -0.00003 -0.00006 2.05174 + R41 2.63377 -0.00001 0.00015 0.00004 0.00019 2.63396 + R42 2.84219 -0.00004 -0.00006 -0.00013 -0.00019 2.84200 + R43 2.05117 -0.00002 -0.00000 -0.00006 -0.00006 2.05110 + R44 2.06846 0.00006 0.00026 0.00027 0.00053 2.06898 + R45 2.06345 -0.00004 -0.00002 -0.00016 -0.00018 2.06327 + R46 2.06649 -0.00005 -0.00026 -0.00021 -0.00047 2.06602 + R47 3.34128 0.00013 0.00018 0.00042 0.00060 3.34188 + R48 2.65804 0.00001 0.00028 -0.00033 -0.00005 2.65800 + R49 2.65962 -0.00002 -0.00014 0.00009 -0.00005 2.65957 + R50 2.62907 0.00003 -0.00017 0.00037 0.00020 2.62927 + R51 2.05181 -0.00005 -0.00003 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0.00019 -0.00016 0.00002 0.02164 + D88 -3.12960 -0.00000 -0.00072 0.00027 -0.00045 -3.13005 + D89 -3.12833 0.00003 0.00130 -0.00057 0.00073 -3.12760 + D90 0.00364 0.00002 0.00039 -0.00013 0.00026 0.00390 + D91 -0.00273 0.00000 0.00062 0.00001 0.00063 -0.00209 + D92 -3.13638 0.00005 0.00467 0.00049 0.00516 -3.13122 + D93 -3.13467 0.00001 0.00153 -0.00043 0.00111 -3.13357 + D94 0.01486 0.00006 0.00558 0.00005 0.00563 0.02049 + D95 -0.01708 -0.00000 -0.00077 0.00042 -0.00035 -0.01744 + D96 3.13995 -0.00002 -0.00150 0.00002 -0.00148 3.13846 + D97 3.11650 -0.00005 -0.00485 -0.00007 -0.00491 3.11158 + D98 -0.00966 -0.00006 -0.00558 -0.00046 -0.00604 -0.01570 + D99 1.21672 -0.00004 0.02718 0.00497 0.03214 1.24886 + D100 -2.97010 -0.00006 0.02529 0.00467 0.02996 -2.94014 + D101 -0.86129 0.00002 0.02756 0.00522 0.03278 -0.82851 + D102 -1.91668 0.00001 0.03134 0.00546 0.03680 -1.87988 + D103 0.17968 -0.00001 0.02946 0.00516 0.03462 0.21430 + D104 2.28850 0.00006 0.03173 0.00571 0.03744 2.32594 + D105 1.11109 -0.00008 -0.00305 0.00217 -0.00088 1.11022 + D106 -2.04163 -0.00011 -0.00251 0.00312 0.00061 -2.04102 + D107 3.10192 0.00001 0.00204 -0.00008 0.00196 3.10388 + D108 -0.02973 -0.00004 0.00082 -0.00072 0.00010 -0.02964 + D109 -0.02916 0.00003 0.00152 -0.00097 0.00055 -0.02860 + D110 3.12238 -0.00001 0.00030 -0.00161 -0.00131 3.12107 + D111 -3.10034 0.00001 -0.00212 -0.00001 -0.00213 -3.10247 + D112 0.02722 -0.00000 -0.00126 -0.00098 -0.00224 0.02498 + D113 0.03076 -0.00001 -0.00162 0.00089 -0.00073 0.03003 + D114 -3.12488 -0.00003 -0.00076 -0.00007 -0.00083 -3.12571 + D115 0.00302 -0.00001 0.00023 0.00040 0.00064 0.00365 + D116 -3.14038 -0.00002 -0.00083 0.00060 -0.00023 -3.14061 + D117 3.13465 0.00003 0.00145 0.00106 0.00251 3.13716 + D118 -0.00875 0.00002 0.00039 0.00125 0.00164 -0.00711 + D119 -0.00630 -0.00003 -0.00004 -0.00024 -0.00028 -0.00658 + D120 3.13633 0.00001 0.00112 -0.00075 0.00037 3.13670 + D121 -3.13382 -0.00001 -0.00090 0.00073 -0.00016 -3.13399 + D122 0.00881 0.00002 0.00026 0.00023 0.00049 0.00929 + D123 0.02227 -0.00003 -0.00190 0.00028 -0.00161 0.02065 + D124 -3.10758 -0.00004 -0.00271 -0.00094 -0.00364 -3.11122 + D125 -3.11751 -0.00001 -0.00083 0.00008 -0.00074 -3.11826 + D126 0.03583 -0.00003 -0.00164 -0.00113 -0.00277 0.03305 + D127 -0.02066 0.00005 0.00180 -0.00036 0.00144 -0.01922 + D128 3.10920 0.00006 0.00260 0.00087 0.00347 3.11267 + D129 3.11990 0.00001 0.00064 0.00015 0.00078 3.12068 + D130 -0.03343 0.00003 0.00144 0.00138 0.00282 -0.03061 + D131 1.64299 0.00002 -0.01241 0.02244 0.01003 1.65303 + D132 -2.55318 0.00001 -0.01168 0.02192 0.01024 -2.54294 + D133 -0.44580 -0.00002 -0.01336 0.02229 0.00893 -0.43687 + D134 -1.48634 0.00000 -0.01325 0.02116 0.00791 -1.47843 + D135 0.60067 -0.00001 -0.01253 0.02064 0.00812 0.60879 + D136 2.70805 -0.00004 -0.01421 0.02102 0.00681 2.71486 + Item Value Threshold Converged? + Maximum Force 0.000732 0.000450 NO + RMS Force 0.000065 0.000300 YES + Maximum Displacement 0.061388 0.001800 NO + RMS Displacement 0.013125 0.001200 NO + Predicted change in Energy=-5.130261D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.091616 -1.196620 2.475094 + 2 6 0 2.118036 -2.083240 2.778591 + 3 6 0 2.951029 -2.550216 1.771408 + 4 6 0 2.769088 -2.152054 0.447466 + 5 6 0 1.732559 -1.267523 0.181845 + 6 6 0 0.892218 -0.775827 1.165116 + 7 1 0 0.443965 -0.815957 3.256819 + 8 1 0 2.273779 -2.403725 3.802451 + 9 1 0 3.760142 -3.237356 1.989594 + 10 1 0 0.105271 -0.069206 0.937108 + 11 53 0 1.467599 -0.681480 -1.855881 + 12 6 0 3.677940 -2.676903 -0.655472 + 13 8 0 3.382885 -2.259852 -1.818776 + 14 8 0 4.596879 -3.440228 -0.354782 + 15 6 0 -0.112316 0.652083 -1.424792 + 16 6 0 -1.395160 0.312679 -1.255649 + 17 6 0 -2.374287 1.360270 -0.867535 + 18 6 0 -3.593019 1.503238 -1.534659 + 19 6 0 -2.066825 2.215007 0.192076 + 20 6 0 -4.481736 2.499802 -1.155117 + 21 1 0 -3.841677 0.839328 -2.355363 + 22 6 0 -2.961283 3.208451 0.573225 + 23 1 0 -1.129474 2.091066 0.724100 + 24 6 0 -4.169528 3.353007 -0.099409 + 25 1 0 -5.421885 2.610586 -1.684115 + 26 1 0 -2.714307 3.864972 1.400334 + 27 1 0 -4.869234 4.126029 0.199012 + 28 6 0 -4.571621 -1.796830 -0.720645 + 29 6 0 -3.290383 -1.465803 -0.294719 + 30 6 0 -3.041027 -1.259697 1.061994 + 31 6 0 -4.079026 -1.360812 1.975619 + 32 6 0 -5.374670 -1.692355 1.566284 + 33 6 0 -5.599827 -1.917681 0.209339 + 34 1 0 -4.774007 -1.952086 -1.774641 + 35 1 0 -2.041176 -1.014155 1.402342 + 36 1 0 -3.878489 -1.188234 3.028625 + 37 1 0 -6.596103 -2.179245 -0.132868 + 38 16 0 -1.972922 -1.353993 -1.495361 + 39 1 0 0.222244 1.687614 -1.380728 + 40 6 0 -6.491096 -1.784494 2.569723 + 41 1 0 -6.768066 -0.788054 2.929043 + 42 1 0 -7.380328 -2.244141 2.133728 + 43 1 0 -6.189135 -2.372355 3.440654 + 44 16 0 1.722210 3.802643 -1.297013 + 45 6 0 2.253456 2.942052 0.153698 + 46 6 0 3.384143 2.105432 0.153909 + 47 6 0 1.574418 3.063908 1.380397 + 48 6 0 3.823489 1.465510 1.308605 + 49 1 0 3.933034 1.961488 -0.771690 + 50 6 0 2.019247 2.423134 2.531670 + 51 1 0 0.686134 3.686419 1.429883 + 52 6 0 3.160287 1.618582 2.526441 + 53 1 0 4.703804 0.829414 1.257125 + 54 1 0 1.462203 2.552254 3.456668 + 55 6 0 3.658816 0.956476 3.783919 + 56 1 0 4.294117 1.636389 4.363251 + 57 1 0 2.830420 0.654814 4.430795 + 58 1 0 4.252043 0.067384 3.555459 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1266416 0.0719205 0.0651630 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5056.3025878574 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5056.2460956212 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5056.2370012882 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.94D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999996 0.002835 -0.000000 0.000816 Ang= 0.34 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72530667. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 1230. + Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 2164 515. + Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 1230. + Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 4899 4832. + Error on total polarization charges = 0.06421 + SCF Done: E(RwB97XD) = -8986.06387871 A.U. after 15 cycles + NFock= 15 Conv=0.15D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000016346 0.000057631 -0.000033143 + 2 6 0.000004444 -0.000052663 -0.000021193 + 3 6 0.000020055 0.000032041 0.000006834 + 4 6 -0.000031408 0.000028467 -0.000038283 + 5 6 0.000038572 -0.000142077 -0.000040862 + 6 6 0.000015611 0.000016326 0.000115731 + 7 1 0.000000835 0.000002554 -0.000006680 + 8 1 0.000000257 0.000004089 -0.000008023 + 9 1 0.000000700 0.000005401 0.000011891 + 10 1 0.000025645 0.000016812 0.000023041 + 11 53 0.000004776 -0.000000015 -0.000082082 + 12 6 -0.000035390 -0.000010352 -0.000008563 + 13 8 0.000011866 0.000019365 0.000016347 + 14 8 0.000033034 -0.000039345 0.000045354 + 15 6 -0.000001497 0.000079384 0.000024133 + 16 6 -0.000046894 0.000012601 -0.000042359 + 17 6 0.000010558 -0.000019056 -0.000016797 + 18 6 -0.000021898 0.000013551 -0.000020137 + 19 6 0.000039592 0.000018223 0.000008479 + 20 6 -0.000002458 -0.000029141 -0.000005009 + 21 1 0.000004344 0.000000492 -0.000004161 + 22 6 -0.000012563 0.000003938 0.000000297 + 23 1 -0.000011345 0.000004597 0.000010729 + 24 6 0.000013397 -0.000005980 0.000001211 + 25 1 0.000001637 0.000000285 -0.000003499 + 26 1 0.000002991 -0.000001472 0.000003098 + 27 1 0.000000640 -0.000000210 0.000000144 + 28 6 0.000018478 -0.000016226 0.000019632 + 29 6 -0.000024653 -0.000035860 0.000043713 + 30 6 0.000016050 0.000034367 0.000019341 + 31 6 0.000022477 0.000000631 -0.000011042 + 32 6 -0.000010556 0.000008528 -0.000007598 + 33 6 0.000015761 -0.000013338 -0.000003045 + 34 1 0.000003181 0.000001894 -0.000006956 + 35 1 -0.000041776 -0.000009210 -0.000019029 + 36 1 0.000004608 -0.000002435 0.000005016 + 37 1 -0.000007697 0.000000404 0.000000575 + 38 16 -0.000053143 -0.000001546 0.000014733 + 39 1 0.000030283 -0.000024463 0.000007592 + 40 6 0.000022981 0.000065793 -0.000003884 + 41 1 -0.000008753 -0.000030526 -0.000000967 + 42 1 -0.000021034 -0.000009067 0.000002062 + 43 1 0.000000217 -0.000010059 0.000021338 + 44 16 0.000036875 -0.000039420 -0.000007359 + 45 6 -0.000068144 0.000017178 -0.000040283 + 46 6 0.000008062 0.000008513 0.000013982 + 47 6 0.000039453 0.000043007 0.000005615 + 48 6 -0.000023131 0.000015253 -0.000006310 + 49 1 0.000016427 0.000000968 -0.000012361 + 50 6 -0.000013858 0.000008709 0.000020131 + 51 1 -0.000005608 -0.000004162 0.000017334 + 52 6 -0.000047482 -0.000006569 -0.000013966 + 53 1 -0.000002297 -0.000014598 -0.000000407 + 54 1 -0.000002976 -0.000006656 -0.000010120 + 55 6 -0.000026434 -0.000054489 -0.000013051 + 56 1 0.000009559 0.000010043 0.000010442 + 57 1 0.000049638 0.000013608 0.000016145 + 58 1 0.000014336 0.000034279 0.000002229 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000142077 RMS 0.000027389 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000143901 RMS 0.000025995 + Search for a local minimum. + Step number 95 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 65 66 67 68 69 + 70 71 72 73 75 + 76 77 78 79 80 + 81 82 83 84 85 + 86 87 88 89 90 + 91 74 92 93 94 + 95 + DE= -6.97D-06 DEPred=-5.13D-06 R= 1.36D+00 + TightC=F SS= 1.41D+00 RLast= 9.08D-02 DXNew= 8.4090D-02 2.7249D-01 + Trust test= 1.36D+00 RLast= 9.08D-02 DXMaxT set to 8.41D-02 + ITU= 1 -1 0 -1 0 0 -1 -1 0 0 0 1 -1 0 -1 0 0 1 1 -1 + ITU= -1 1 -1 -1 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 0 + ITU= 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 0 + ITU= 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00011 0.00049 0.00199 0.00436 0.00656 + Eigenvalues --- 0.00811 0.01107 0.01290 0.01481 0.01502 + Eigenvalues --- 0.01628 0.01693 0.01758 0.01775 0.01796 + Eigenvalues --- 0.01798 0.01842 0.01855 0.01882 0.01936 + Eigenvalues --- 0.02017 0.02097 0.02116 0.02229 0.02248 + Eigenvalues --- 0.02276 0.02329 0.02372 0.02396 0.02454 + Eigenvalues --- 0.02512 0.02542 0.02577 0.02593 0.02626 + Eigenvalues --- 0.02646 0.02713 0.02765 0.02863 0.02910 + Eigenvalues --- 0.02926 0.02951 0.02999 0.03114 0.03271 + Eigenvalues --- 0.03566 0.03913 0.04420 0.05043 0.05515 + Eigenvalues --- 0.05680 0.05746 0.05913 0.06849 0.09321 + Eigenvalues --- 0.10078 0.10326 0.10746 0.11111 0.11268 + Eigenvalues --- 0.11315 0.11369 0.11424 0.11564 0.11778 + Eigenvalues --- 0.11789 0.11924 0.12060 0.12141 0.12183 + Eigenvalues --- 0.12220 0.12393 0.12531 0.12575 0.12640 + Eigenvalues --- 0.12709 0.12927 0.14035 0.14285 0.14469 + Eigenvalues --- 0.14535 0.14796 0.15057 0.16081 0.17058 + Eigenvalues --- 0.17145 0.17492 0.17760 0.18065 0.18869 + Eigenvalues --- 0.19030 0.19172 0.19346 0.19398 0.19445 + Eigenvalues --- 0.19522 0.19542 0.19689 0.20156 0.20556 + Eigenvalues --- 0.21669 0.22082 0.22404 0.23894 0.24725 + Eigenvalues --- 0.25409 0.26640 0.27318 0.28104 0.28754 + Eigenvalues --- 0.29428 0.31190 0.32017 0.32432 0.33272 + Eigenvalues --- 0.33680 0.33868 0.34151 0.34206 0.34624 + Eigenvalues --- 0.34674 0.34715 0.35513 0.35719 0.35762 + Eigenvalues --- 0.35834 0.35980 0.36010 0.36024 0.36081 + Eigenvalues --- 0.36094 0.36141 0.36241 0.36267 0.36292 + Eigenvalues --- 0.36333 0.36537 0.36685 0.37180 0.37783 + Eigenvalues --- 0.38828 0.41145 0.41492 0.41939 0.42246 + Eigenvalues --- 0.42495 0.42607 0.43261 0.43693 0.45003 + Eigenvalues --- 0.47001 0.47108 0.47576 0.47821 0.47876 + Eigenvalues --- 0.48012 0.48059 0.48411 0.50843 0.51528 + Eigenvalues --- 0.51635 0.51759 0.59280 0.61759 0.71787 + Eigenvalues --- 0.78915 1.09747 1.30208 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 + RFO step: Lambda=-1.99814079D-06. + EnCoef did 2 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.39520 0.18449 0.00000 0.42031 + Iteration 1 RMS(Cart)= 0.00604444 RMS(Int)= 0.00002424 + Iteration 2 RMS(Cart)= 0.00002746 RMS(Int)= 0.00000015 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62648 0.00000 0.00014 0.00000 0.00014 2.62662 + R2 2.62724 -0.00007 -0.00023 0.00000 -0.00023 2.62702 + R3 2.04881 -0.00000 -0.00002 0.00000 -0.00002 2.04879 + R4 2.62282 -0.00004 -0.00021 0.00000 -0.00021 2.62261 + R5 2.04864 -0.00001 -0.00004 0.00000 -0.00004 2.04860 + 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-0.00060 3.11099 + D98 -0.01570 0.00000 -0.00045 0.00000 -0.00045 -0.01616 + D99 1.24886 0.00000 0.00056 0.00000 0.00056 1.24943 + D100 -2.94014 0.00001 0.00050 0.00000 0.00050 -2.93965 + D101 -0.82851 -0.00000 0.00046 0.00000 0.00046 -0.82805 + D102 -1.87988 0.00000 0.00081 0.00000 0.00081 -1.87906 + D103 0.21430 0.00001 0.00075 0.00000 0.00075 0.21505 + D104 2.32594 -0.00000 0.00071 0.00000 0.00071 2.32665 + D105 1.11022 -0.00002 -0.00171 0.00000 -0.00171 1.10851 + D106 -2.04102 -0.00003 -0.00221 0.00000 -0.00221 -2.04323 + D107 3.10388 -0.00001 0.00031 0.00000 0.00031 3.10419 + D108 -0.02964 -0.00000 0.00055 0.00000 0.00055 -0.02909 + D109 -0.02860 0.00001 0.00078 0.00000 0.00078 -0.02782 + D110 3.12107 0.00001 0.00102 0.00000 0.00102 3.12209 + D111 -3.10247 0.00001 -0.00027 0.00000 -0.00027 -3.10274 + D112 0.02498 0.00001 0.00043 0.00000 0.00043 0.02540 + D113 0.03003 -0.00000 -0.00075 0.00000 -0.00075 0.02928 + D114 -3.12571 -0.00000 -0.00005 0.00000 -0.00005 -3.12576 + D115 0.00365 -0.00001 -0.00021 0.00000 -0.00021 0.00344 + D116 -3.14061 0.00000 -0.00047 0.00000 -0.00047 -3.14108 + D117 3.13716 -0.00002 -0.00045 0.00000 -0.00045 3.13671 + D118 -0.00711 -0.00000 -0.00071 0.00000 -0.00071 -0.00782 + D119 -0.00658 0.00001 0.00014 0.00000 0.00014 -0.00643 + D120 3.13670 -0.00000 0.00060 0.00000 0.00060 3.13730 + D121 -3.13399 0.00000 -0.00056 0.00000 -0.00056 -3.13455 + D122 0.00929 -0.00001 -0.00010 0.00000 -0.00010 0.00919 + D123 0.02065 0.00001 -0.00042 0.00000 -0.00042 0.02023 + D124 -3.11122 0.00003 0.00021 0.00000 0.00021 -3.11101 + D125 -3.11826 -0.00000 -0.00016 0.00000 -0.00016 -3.11842 + D126 0.03305 0.00002 0.00047 0.00000 0.00047 0.03352 + D127 -0.01922 -0.00001 0.00045 0.00000 0.00045 -0.01877 + D128 3.11267 -0.00003 -0.00018 0.00000 -0.00018 3.11249 + D129 3.12068 -0.00000 -0.00001 0.00000 -0.00001 3.12068 + D130 -0.03061 -0.00002 -0.00064 0.00000 -0.00064 -0.03126 + D131 1.65303 -0.00001 -0.01520 0.00000 -0.01520 1.63783 + D132 -2.54294 -0.00003 -0.01479 0.00000 -0.01479 -2.55773 + D133 -0.43687 0.00000 -0.01524 0.00000 -0.01524 -0.45211 + D134 -1.47843 0.00001 -0.01454 0.00000 -0.01454 -1.49297 + D135 0.60879 -0.00001 -0.01413 0.00000 -0.01413 0.59466 + D136 2.71486 0.00003 -0.01457 0.00000 -0.01457 2.70028 + Item Value Threshold Converged? + Maximum Force 0.000144 0.000450 YES + RMS Force 0.000026 0.000300 YES + Maximum Displacement 0.031332 0.001800 NO + RMS Displacement 0.006045 0.001200 NO + Predicted change in Energy=-1.834291D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.096498 -1.192227 2.477236 + 2 6 0 2.121164 -2.081173 2.780192 + 3 6 0 2.951493 -2.551293 1.772424 + 4 6 0 2.768460 -2.154600 0.448127 + 5 6 0 1.733654 -1.268098 0.182883 + 6 6 0 0.896030 -0.772889 1.167082 + 7 1 0 0.451174 -0.808665 3.259454 + 8 1 0 2.277812 -2.400605 3.804223 + 9 1 0 3.759390 -3.239900 1.990461 + 10 1 0 0.110815 -0.064096 0.939718 + 11 53 0 1.467672 -0.682751 -1.855085 + 12 6 0 3.675415 -2.682416 -0.654978 + 13 8 0 3.382304 -2.263334 -1.818001 + 14 8 0 4.591436 -3.449352 -0.354309 + 15 6 0 -0.111669 0.651351 -1.423085 + 16 6 0 -1.394805 0.312202 -1.255408 + 17 6 0 -2.373857 1.360059 -0.868000 + 18 6 0 -3.591531 1.503707 -1.536945 + 19 6 0 -2.067740 2.213881 0.192791 + 20 6 0 -4.480599 2.500135 -1.157989 + 21 1 0 -3.838992 0.840325 -2.358447 + 22 6 0 -2.962700 3.207090 0.573385 + 23 1 0 -1.131429 2.089115 0.726435 + 24 6 0 -4.169824 3.352404 -0.101071 + 25 1 0 -5.419902 2.611611 -1.688340 + 26 1 0 -2.716982 3.862770 1.401545 + 27 1 0 -4.869874 4.125268 0.196964 + 28 6 0 -4.569613 -1.804597 -0.718137 + 29 6 0 -3.289846 -1.466481 -0.293558 + 30 6 0 -3.041354 -1.253736 1.062278 + 31 6 0 -4.078889 -1.355348 1.976299 + 32 6 0 -5.373176 -1.694083 1.568365 + 33 6 0 -5.597270 -1.926167 0.212387 + 34 1 0 -4.771342 -1.964808 -1.771538 + 35 1 0 -2.042449 -1.003052 1.401373 + 36 1 0 -3.878970 -1.177815 3.028608 + 37 1 0 -6.592387 -2.193568 -0.128740 + 38 16 0 -1.973239 -1.354387 -1.495140 + 39 1 0 0.223636 1.686626 -1.378626 + 40 6 0 -6.489346 -1.786287 2.572141 + 41 1 0 -6.770869 -0.789429 2.926522 + 42 1 0 -7.376480 -2.252038 2.138234 + 43 1 0 -6.184995 -2.368574 3.446042 + 44 16 0 1.714008 3.807897 -1.296354 + 45 6 0 2.248569 2.947018 0.152819 + 46 6 0 3.379811 2.110946 0.149019 + 47 6 0 1.573427 3.067786 1.381729 + 48 6 0 3.822776 1.469875 1.301538 + 49 1 0 3.926270 1.968698 -0.778321 + 50 6 0 2.021990 2.425766 2.531052 + 51 1 0 0.684943 3.689735 1.434771 + 52 6 0 3.162973 1.621296 2.521511 + 53 1 0 4.703074 0.833975 1.246739 + 54 1 0 1.467570 2.553611 3.457774 + 55 6 0 3.666297 0.957741 3.776364 + 56 1 0 4.315546 1.632041 4.346794 + 57 1 0 2.841136 0.667886 4.432637 + 58 1 0 4.246420 0.060843 3.544896 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1265227 0.0719562 0.0651421 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.8439546972 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.7874735000 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.7783761076 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.97D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000291 -0.000203 -0.000136 Ang= 0.04 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72589683. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1228. + Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 2575 977. + Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 1228. + Iteration 1 A^-1*A deviation from orthogonality is 4.43D-15 for 1388 1356. + Error on total polarization charges = 0.06422 + SCF Done: E(RwB97XD) = -8986.06388041 A.U. after 13 cycles + NFock= 13 Conv=0.48D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000011689 -0.000026018 -0.000004639 + 2 6 -0.000014554 0.000040531 0.000024229 + 3 6 -0.000013075 -0.000020505 -0.000005529 + 4 6 0.000032353 -0.000001267 0.000023656 + 5 6 -0.000019592 0.000036069 0.000043846 + 6 6 0.000019889 -0.000043632 -0.000056626 + 7 1 0.000001072 -0.000001461 0.000003408 + 8 1 0.000004415 0.000000970 0.000007749 + 9 1 -0.000000624 -0.000004995 -0.000005779 + 10 1 -0.000020746 -0.000006443 -0.000016731 + 11 53 0.000019311 -0.000031009 0.000047839 + 12 6 -0.000002683 0.000005844 0.000004272 + 13 8 -0.000015759 0.000001821 -0.000001856 + 14 8 -0.000006345 0.000007298 -0.000015794 + 15 6 -0.000035602 -0.000029173 -0.000044419 + 16 6 0.000034293 -0.000007137 0.000038256 + 17 6 -0.000011615 0.000004188 0.000004773 + 18 6 0.000012166 -0.000002034 0.000014494 + 19 6 -0.000024431 -0.000006763 -0.000022785 + 20 6 0.000000056 0.000010421 0.000002742 + 21 1 -0.000003390 0.000001376 -0.000001242 + 22 6 0.000004651 -0.000003761 -0.000000170 + 23 1 0.000007307 -0.000002818 -0.000006061 + 24 6 -0.000005667 0.000002583 -0.000002366 + 25 1 -0.000001095 -0.000001031 -0.000000599 + 26 1 -0.000000864 0.000001551 -0.000004970 + 27 1 -0.000000820 -0.000000869 -0.000003647 + 28 6 -0.000015463 -0.000003751 0.000000408 + 29 6 0.000019043 0.000012768 -0.000013476 + 30 6 -0.000007861 -0.000025902 -0.000008695 + 31 6 -0.000017101 -0.000011263 0.000010839 + 32 6 0.000016053 0.000020676 0.000002304 + 33 6 -0.000003314 0.000005139 0.000006111 + 34 1 -0.000002176 -0.000001546 0.000005055 + 35 1 0.000047795 0.000002528 0.000013158 + 36 1 -0.000001525 0.000012519 -0.000004213 + 37 1 0.000004072 0.000007562 0.000000796 + 38 16 0.000027629 0.000009847 -0.000000264 + 39 1 -0.000034812 0.000024255 -0.000000607 + 40 6 -0.000007737 -0.000017460 0.000001010 + 41 1 0.000003443 0.000012488 0.000001644 + 42 1 0.000006102 -0.000005522 0.000007610 + 43 1 0.000001671 0.000001621 -0.000009738 + 44 16 -0.000039121 0.000041721 -0.000004642 + 45 6 0.000066864 -0.000051799 0.000005105 + 46 6 0.000016275 0.000002199 -0.000007528 + 47 6 -0.000008552 -0.000019157 -0.000011971 + 48 6 -0.000018978 0.000022052 -0.000010510 + 49 1 -0.000016082 -0.000008792 0.000010868 + 50 6 -0.000016235 -0.000008445 -0.000000276 + 51 1 0.000009455 0.000003378 -0.000002799 + 52 6 0.000010875 0.000032759 0.000001435 + 53 1 -0.000003076 0.000008139 -0.000002486 + 54 1 0.000004194 0.000005231 0.000000228 + 55 6 -0.000042037 -0.000029830 -0.000028524 + 56 1 -0.000006812 -0.000005058 0.000000127 + 57 1 0.000014169 0.000032186 0.000009251 + 58 1 0.000046278 0.000007725 0.000007732 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000066864 RMS 0.000018502 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000227641 RMS 0.000026581 + Search for a local minimum. + Step number 96 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 65 66 67 68 69 + 70 71 72 73 75 + 76 77 78 79 80 + 81 82 83 84 85 + 86 87 88 89 90 + 91 74 92 93 94 + 95 96 + DE= -1.70D-06 DEPred=-1.83D-07 R= 9.27D+00 + TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 1.4142D-01 1.2295D-01 + Trust test= 9.27D+00 RLast= 4.10D-02 DXMaxT set to 1.23D-01 + ITU= 1 1 -1 0 -1 0 0 -1 -1 0 0 0 1 -1 0 -1 0 0 1 1 + ITU= -1 -1 1 -1 -1 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 1 + ITU= 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 1 + ITU= 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00011 0.00022 0.00121 0.00345 0.00676 + Eigenvalues --- 0.00784 0.01073 0.01350 0.01466 0.01510 + Eigenvalues --- 0.01627 0.01687 0.01741 0.01778 0.01790 + Eigenvalues --- 0.01813 0.01843 0.01858 0.01873 0.01923 + Eigenvalues --- 0.02020 0.02098 0.02117 0.02220 0.02261 + Eigenvalues --- 0.02268 0.02349 0.02364 0.02395 0.02427 + Eigenvalues --- 0.02474 0.02540 0.02578 0.02602 0.02627 + Eigenvalues --- 0.02650 0.02711 0.02771 0.02859 0.02908 + Eigenvalues --- 0.02926 0.02928 0.02993 0.03112 0.03283 + Eigenvalues --- 0.03512 0.04012 0.04327 0.05026 0.05563 + Eigenvalues --- 0.05676 0.05746 0.05874 0.06928 0.09487 + Eigenvalues --- 0.10080 0.10326 0.10747 0.11128 0.11253 + Eigenvalues --- 0.11330 0.11371 0.11418 0.11568 0.11785 + Eigenvalues --- 0.11790 0.11937 0.12041 0.12110 0.12185 + Eigenvalues --- 0.12220 0.12396 0.12549 0.12580 0.12640 + Eigenvalues --- 0.12708 0.12913 0.14116 0.14278 0.14499 + Eigenvalues --- 0.14564 0.14816 0.15048 0.16231 0.17064 + Eigenvalues --- 0.17175 0.17490 0.17969 0.18120 0.18827 + Eigenvalues --- 0.19099 0.19223 0.19356 0.19399 0.19446 + Eigenvalues --- 0.19523 0.19609 0.19772 0.20120 0.20688 + Eigenvalues --- 0.21889 0.22022 0.22594 0.23563 0.24242 + Eigenvalues --- 0.25477 0.27138 0.27529 0.28047 0.28874 + Eigenvalues --- 0.29432 0.31259 0.32104 0.32443 0.33318 + Eigenvalues --- 0.33650 0.33900 0.34165 0.34358 0.34602 + Eigenvalues --- 0.34683 0.34841 0.35515 0.35716 0.35764 + Eigenvalues --- 0.35842 0.35973 0.36014 0.36031 0.36088 + Eigenvalues --- 0.36119 0.36155 0.36249 0.36258 0.36299 + Eigenvalues --- 0.36405 0.36548 0.36697 0.37287 0.37619 + Eigenvalues --- 0.38699 0.40462 0.41541 0.41891 0.42311 + Eigenvalues --- 0.42440 0.42716 0.43047 0.44018 0.44953 + Eigenvalues --- 0.46978 0.47109 0.47472 0.47806 0.47816 + Eigenvalues --- 0.48027 0.48053 0.48100 0.51027 0.51512 + Eigenvalues --- 0.51586 0.51728 0.59723 0.62447 0.72419 + Eigenvalues --- 0.79022 1.08200 1.35581 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 + RFO step: Lambda=-1.36886881D-06. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.71338 0.28662 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00173286 RMS(Int)= 0.00000199 + Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000002 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62662 -0.00000 -0.00004 0.00000 -0.00004 2.62658 + R2 2.62702 0.00001 0.00007 0.00000 0.00007 2.62708 + R3 2.04879 -0.00000 0.00001 0.00000 0.00001 2.04879 + R4 2.62261 0.00004 0.00006 0.00000 0.00006 2.62267 + R5 2.04860 0.00001 0.00001 0.00000 0.00001 2.04861 + R6 2.63522 -0.00000 -0.00003 0.00000 -0.00003 2.63519 + R7 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 + R8 2.62329 -0.00002 0.00005 0.00000 0.00005 2.62335 + R9 2.87710 -0.00001 -0.00001 0.00000 -0.00001 2.87709 + R10 2.61541 -0.00009 -0.00014 0.00000 -0.00014 2.61526 + R11 4.03831 -0.00002 -0.00009 0.00000 -0.00009 4.03822 + R12 2.04461 0.00001 -0.00001 0.00000 -0.00001 2.04460 + R13 3.99120 0.00001 -0.00005 0.00000 -0.00005 3.99115 + R14 8.56419 0.00003 -0.00324 0.00000 -0.00324 8.56094 + R15 2.40089 0.00001 0.00002 0.00000 0.00002 2.40092 + R16 2.32804 -0.00002 -0.00004 0.00000 -0.00004 2.32800 + R17 2.52798 -0.00008 -0.00002 0.00000 -0.00002 2.52796 + R18 2.05816 -0.00000 -0.00000 0.00000 -0.00000 2.05815 + R19 2.80714 0.00002 0.00003 0.00000 0.00003 2.80716 + R20 3.36434 -0.00005 -0.00008 0.00000 -0.00008 3.36426 + R21 2.63944 -0.00000 -0.00001 0.00000 -0.00001 2.63943 + R22 2.63750 -0.00002 -0.00002 0.00000 -0.00002 2.63748 + R23 2.62319 0.00001 0.00002 0.00000 0.00002 2.62321 + R24 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 + R25 2.62683 0.00000 -0.00000 0.00000 -0.00000 2.62683 + R26 2.05017 0.00001 0.00000 0.00000 0.00000 2.05018 + R27 2.63210 -0.00001 -0.00001 0.00000 -0.00001 2.63208 + R28 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 + R29 2.62744 -0.00000 0.00001 0.00000 0.00001 2.62744 + R30 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 + R31 2.04947 0.00000 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D87 0.02176 -0.00000 -0.00004 0.00000 -0.00004 0.02173 + D88 -3.13031 0.00000 0.00007 0.00000 0.00007 -3.13023 + D89 -3.12708 -0.00001 -0.00015 0.00000 -0.00015 -3.12723 + D90 0.00403 -0.00000 -0.00004 0.00000 -0.00004 0.00399 + D91 -0.00202 -0.00000 -0.00002 0.00000 -0.00002 -0.00204 + D92 -3.13091 -0.00001 -0.00009 0.00000 -0.00009 -3.13100 + D93 -3.13311 -0.00001 -0.00013 0.00000 -0.00013 -3.13324 + D94 0.02119 -0.00001 -0.00020 0.00000 -0.00020 0.02099 + D95 -0.01779 0.00000 0.00010 0.00000 0.00010 -0.01769 + D96 3.13825 0.00000 0.00006 0.00000 0.00006 3.13831 + D97 3.11099 0.00001 0.00017 0.00000 0.00017 3.11116 + D98 -0.01616 0.00001 0.00013 0.00000 0.00013 -0.01603 + D99 1.24943 0.00000 -0.00016 0.00000 -0.00016 1.24927 + D100 -2.93965 0.00001 -0.00014 0.00000 -0.00014 -2.93979 + D101 -0.82805 0.00000 -0.00013 0.00000 -0.00013 -0.82818 + D102 -1.87906 -0.00000 -0.00023 0.00000 -0.00023 -1.87930 + D103 0.21505 0.00000 -0.00021 0.00000 -0.00021 0.21483 + D104 2.32665 -0.00000 -0.00020 0.00000 -0.00020 2.32645 + D105 1.10851 0.00002 0.00049 0.00000 0.00049 1.10900 + D106 -2.04323 -0.00001 0.00063 0.00000 0.00063 -2.04260 + D107 3.10419 -0.00004 -0.00009 0.00000 -0.00009 3.10410 + D108 -0.02909 -0.00003 -0.00016 0.00000 -0.00016 -0.02925 + D109 -0.02782 -0.00001 -0.00022 0.00000 -0.00022 -0.02804 + D110 3.12209 -0.00000 -0.00029 0.00000 -0.00029 3.12180 + D111 -3.10274 0.00003 0.00008 0.00000 0.00008 -3.10266 + D112 0.02540 0.00001 -0.00012 0.00000 -0.00012 0.02528 + D113 0.02928 0.00001 0.00022 0.00000 0.00022 0.02949 + D114 -3.12576 -0.00001 0.00002 0.00000 0.00002 -3.12575 + D115 0.00344 0.00000 0.00006 0.00000 0.00006 0.00350 + D116 -3.14108 0.00001 0.00014 0.00000 0.00014 -3.14095 + D117 3.13671 -0.00001 0.00013 0.00000 0.00013 3.13684 + D118 -0.00782 0.00000 0.00020 0.00000 0.00020 -0.00761 + D119 -0.00643 0.00000 -0.00004 0.00000 -0.00004 -0.00647 + D120 3.13730 -0.00001 -0.00017 0.00000 -0.00017 3.13713 + D121 -3.13455 0.00002 0.00016 0.00000 0.00016 -3.13439 + D122 0.00919 0.00000 0.00003 0.00000 0.00003 0.00922 + D123 0.02023 0.00001 0.00012 0.00000 0.00012 0.02035 + D124 -3.11101 0.00002 -0.00006 0.00000 -0.00006 -3.11107 + D125 -3.11842 0.00000 0.00005 0.00000 0.00005 -3.11837 + D126 0.03352 0.00001 -0.00013 0.00000 -0.00013 0.03339 + D127 -0.01877 -0.00002 -0.00013 0.00000 -0.00013 -0.01890 + D128 3.11249 -0.00002 0.00005 0.00000 0.00005 3.11254 + D129 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 + D130 -0.03126 -0.00000 0.00018 0.00000 0.00018 -0.03107 + D131 1.63783 0.00000 0.00436 0.00000 0.00436 1.64218 + D132 -2.55773 -0.00002 0.00424 0.00000 0.00424 -2.55349 + D133 -0.45211 0.00002 0.00437 0.00000 0.00437 -0.44774 + D134 -1.49297 0.00001 0.00417 0.00000 0.00417 -1.48880 + D135 0.59466 -0.00002 0.00405 0.00000 0.00405 0.59871 + D136 2.70028 0.00003 0.00418 0.00000 0.00418 2.70446 + Item Value Threshold Converged? + Maximum Force 0.000228 0.000450 YES + RMS Force 0.000027 0.000300 YES + Maximum Displacement 0.008997 0.001800 NO + RMS Displacement 0.001733 0.001200 NO + Predicted change in Energy=-2.915812D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.095096 -1.193483 2.476624 + 2 6 0 2.120265 -2.081763 2.779735 + 3 6 0 2.951359 -2.550984 1.772135 + 4 6 0 2.768639 -2.153871 0.447939 + 5 6 0 1.733339 -1.267934 0.182586 + 6 6 0 0.894936 -0.773729 1.166519 + 7 1 0 0.449104 -0.810750 3.258701 + 8 1 0 2.276654 -2.401495 3.803718 + 9 1 0 3.759604 -3.239170 1.990215 + 10 1 0 0.109224 -0.065559 0.938971 + 11 53 0 1.467650 -0.682389 -1.855313 + 12 6 0 3.676138 -2.680839 -0.655119 + 13 8 0 3.382468 -2.262338 -1.818222 + 14 8 0 4.592997 -3.446741 -0.354443 + 15 6 0 -0.111855 0.651559 -1.423575 + 16 6 0 -1.394908 0.312338 -1.255477 + 17 6 0 -2.373981 1.360119 -0.867868 + 18 6 0 -3.591959 1.503572 -1.536291 + 19 6 0 -2.067477 2.214204 0.192585 + 20 6 0 -4.480925 2.500039 -1.157167 + 21 1 0 -3.839763 0.840038 -2.357563 + 22 6 0 -2.962293 3.207481 0.573337 + 23 1 0 -1.130868 2.089675 0.725764 + 24 6 0 -4.169739 3.352578 -0.100596 + 25 1 0 -5.420471 2.611317 -1.687131 + 26 1 0 -2.716214 3.863403 1.401196 + 27 1 0 -4.869690 4.125487 0.197549 + 28 6 0 -4.570193 -1.802372 -0.718856 + 29 6 0 -3.290001 -1.466286 -0.293889 + 30 6 0 -3.041258 -1.255442 1.062201 + 31 6 0 -4.078926 -1.356910 1.976109 + 32 6 0 -5.373605 -1.693584 1.567771 + 33 6 0 -5.598007 -1.923734 0.211514 + 34 1 0 -4.772113 -1.961164 -1.772429 + 35 1 0 -2.042079 -1.006231 1.401656 + 36 1 0 -3.878827 -1.180795 3.028619 + 37 1 0 -6.593459 -2.189463 -0.129925 + 38 16 0 -1.973150 -1.354275 -1.495202 + 39 1 0 0.223237 1.686908 -1.379231 + 40 6 0 -6.489848 -1.785768 2.571451 + 41 1 0 -6.770065 -0.789024 2.927246 + 42 1 0 -7.377587 -2.249771 2.136944 + 43 1 0 -6.186180 -2.369654 3.444504 + 44 16 0 1.716363 3.806391 -1.296548 + 45 6 0 2.249973 2.945595 0.153067 + 46 6 0 3.381056 2.109365 0.150417 + 47 6 0 1.573713 3.066676 1.381344 + 48 6 0 3.822985 1.468624 1.303562 + 49 1 0 3.928213 1.966630 -0.776424 + 50 6 0 2.021206 2.425013 2.531228 + 51 1 0 0.685285 3.688787 1.433366 + 52 6 0 3.162207 1.620519 2.522923 + 53 1 0 4.703289 0.832667 1.249715 + 54 1 0 1.466033 2.553224 3.457457 + 55 6 0 3.664157 0.957380 3.778532 + 56 1 0 4.309425 1.633305 4.351529 + 57 1 0 2.838043 0.664141 4.432116 + 58 1 0 4.248046 0.062703 3.547907 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1265567 0.0719459 0.0651481 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.9750264721 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.9185421446 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.9094456182 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.96D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000083 0.000058 0.000039 Ang= -0.01 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72560172. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.14D-14 for 202. + Iteration 1 A*A^-1 deviation from orthogonality is 4.48D-15 for 3202 752. + Iteration 1 A^-1*A deviation from unit magnitude is 1.12D-14 for 202. + Iteration 1 A^-1*A deviation from orthogonality is 8.02D-15 for 1388 1356. + Error on total polarization charges = 0.06421 + SCF Done: E(RwB97XD) = -8986.06388037 A.U. after 12 cycles + NFock= 12 Conv=0.58D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000012066 -0.000001544 -0.000012965 + 2 6 -0.000005798 0.000016392 0.000011767 + 3 6 -0.000003389 -0.000005749 -0.000002599 + 4 6 0.000014233 0.000007109 0.000006101 + 5 6 -0.000003358 -0.000014781 0.000019817 + 6 6 0.000018559 -0.000026411 -0.000007617 + 7 1 0.000001041 -0.000000336 0.000000504 + 8 1 0.000003079 0.000001756 0.000003306 + 9 1 -0.000000214 -0.000002027 -0.000000716 + 10 1 -0.000007355 0.000000398 -0.000005264 + 11 53 0.000015194 -0.000021990 0.000010573 + 12 6 -0.000012051 0.000001204 0.000000553 + 13 8 -0.000007783 0.000006798 0.000003339 + 14 8 0.000004811 -0.000006000 0.000001797 + 15 6 -0.000026075 0.000001938 -0.000024790 + 16 6 0.000011085 -0.000001521 0.000015115 + 17 6 -0.000005257 -0.000002487 -0.000001379 + 18 6 0.000002378 0.000002395 0.000004599 + 19 6 -0.000006137 0.000000427 -0.000013874 + 20 6 -0.000000667 -0.000000930 0.000000511 + 21 1 -0.000001200 0.000001062 -0.000002053 + 22 6 -0.000000297 -0.000001539 -0.000000043 + 23 1 0.000001934 -0.000000872 -0.000001241 + 24 6 -0.000000187 0.000000134 -0.000001332 + 25 1 -0.000000312 -0.000000652 -0.000001426 + 26 1 0.000000233 0.000000684 -0.000002654 + 27 1 -0.000000403 -0.000000681 -0.000002559 + 28 6 -0.000005624 -0.000007214 0.000005842 + 29 6 0.000006490 -0.000001112 0.000002891 + 30 6 -0.000001059 -0.000008607 -0.000000680 + 31 6 -0.000005782 -0.000007875 0.000004544 + 32 6 0.000008423 0.000017181 -0.000000588 + 33 6 0.000002181 -0.000000110 0.000003519 + 34 1 -0.000000607 -0.000000619 0.000001554 + 35 1 0.000022421 -0.000000974 0.000003751 + 36 1 0.000000244 0.000008266 -0.000001575 + 37 1 0.000000701 0.000005493 0.000000774 + 38 16 0.000004450 0.000006690 0.000004225 + 39 1 -0.000016108 0.000010291 0.000001814 + 40 6 0.000001030 0.000006411 -0.000000454 + 41 1 -0.000000064 0.000000153 0.000000904 + 42 1 -0.000001659 -0.000006582 0.000006047 + 43 1 0.000001266 -0.000001686 -0.000000813 + 44 16 -0.000017398 0.000018327 -0.000005673 + 45 6 0.000028187 -0.000032147 -0.000007849 + 46 6 0.000014051 0.000003900 -0.000001305 + 47 6 0.000005450 -0.000001318 -0.000006842 + 48 6 -0.000020144 0.000020227 -0.000009452 + 49 1 -0.000006825 -0.000006044 0.000004336 + 50 6 -0.000015554 -0.000003362 0.000005547 + 51 1 0.000005046 0.000001140 0.000003028 + 52 6 -0.000006199 0.000021082 -0.000002802 + 53 1 -0.000002907 0.000001624 -0.000001913 + 54 1 0.000002075 0.000001795 -0.000002761 + 55 6 -0.000033974 -0.000035029 -0.000023256 + 56 1 -0.000001854 -0.000000485 0.000003080 + 57 1 0.000031092 0.000031295 0.000013087 + 58 1 0.000022652 0.000006508 0.000003548 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000035029 RMS 0.000010267 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000140135 RMS 0.000014893 + Search for a local minimum. + Step number 97 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 65 66 67 68 69 + 70 71 72 73 75 + 76 77 78 79 80 + 81 82 83 84 85 + 86 87 88 89 90 + 91 74 92 93 94 + 95 96 97 + DE= 4.43D-08 DEPred=-2.92D-07 R=-1.52D-01 + Trust test=-1.52D-01 RLast= 1.17D-02 DXMaxT set to 6.15D-02 + ITU= -1 1 1 -1 0 -1 0 0 -1 -1 0 0 0 1 -1 0 -1 0 0 1 + ITU= 1 -1 -1 1 -1 -1 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 1 + ITU= 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 1 + ITU= 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00001 0.00014 0.00086 0.00423 0.00455 + Eigenvalues --- 0.00779 0.01081 0.01142 0.01345 0.01471 + Eigenvalues --- 0.01567 0.01633 0.01708 0.01749 0.01783 + Eigenvalues --- 0.01796 0.01812 0.01844 0.01869 0.01885 + Eigenvalues --- 0.02012 0.02064 0.02107 0.02130 0.02238 + Eigenvalues --- 0.02270 0.02325 0.02340 0.02395 0.02410 + Eigenvalues --- 0.02470 0.02496 0.02548 0.02571 0.02606 + Eigenvalues --- 0.02644 0.02672 0.02765 0.02800 0.02863 + Eigenvalues --- 0.02912 0.02920 0.02937 0.03044 0.03257 + Eigenvalues --- 0.03462 0.03870 0.04546 0.05115 0.05605 + Eigenvalues --- 0.05715 0.05739 0.06010 0.06770 0.09697 + Eigenvalues --- 0.10089 0.10328 0.10747 0.11048 0.11226 + Eigenvalues --- 0.11294 0.11374 0.11410 0.11559 0.11764 + Eigenvalues --- 0.11791 0.11912 0.12014 0.12179 0.12191 + Eigenvalues --- 0.12219 0.12372 0.12525 0.12582 0.12633 + Eigenvalues --- 0.12705 0.12875 0.14175 0.14341 0.14510 + Eigenvalues --- 0.14621 0.14799 0.15114 0.15182 0.16979 + Eigenvalues --- 0.17142 0.17349 0.17488 0.18068 0.18765 + Eigenvalues --- 0.18923 0.19232 0.19293 0.19376 0.19398 + Eigenvalues --- 0.19521 0.19527 0.19756 0.20213 0.20398 + Eigenvalues --- 0.21981 0.22330 0.22671 0.24012 0.24904 + Eigenvalues --- 0.25382 0.26729 0.27717 0.28154 0.29293 + Eigenvalues --- 0.29350 0.30842 0.32083 0.32479 0.33490 + Eigenvalues --- 0.33701 0.33916 0.34182 0.34444 0.34589 + Eigenvalues --- 0.34727 0.35025 0.35464 0.35720 0.35768 + Eigenvalues --- 0.35835 0.35958 0.36015 0.36019 0.36087 + Eigenvalues --- 0.36129 0.36173 0.36237 0.36260 0.36296 + Eigenvalues --- 0.36445 0.36572 0.36724 0.37578 0.38024 + Eigenvalues --- 0.38807 0.40416 0.41596 0.41641 0.42239 + Eigenvalues --- 0.42396 0.42769 0.43787 0.44021 0.45583 + Eigenvalues --- 0.46975 0.47098 0.47508 0.47816 0.47971 + Eigenvalues --- 0.48035 0.48049 0.48924 0.51137 0.51419 + Eigenvalues --- 0.51690 0.51949 0.59442 0.63805 0.66627 + Eigenvalues --- 0.78856 1.20317 1.35163 + Eigenvalue 1 is 1.14D-05 Eigenvector: + D136 D134 D135 D133 D131 + 1 -0.35118 -0.34250 -0.34014 -0.32848 -0.31981 + D132 D102 D104 D99 D101 + 1 -0.31745 0.19553 0.19272 0.19200 0.18919 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 + RFO step: Lambda=-1.41795219D-06. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.45776 0.54224 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 + Iteration 1 RMS(Cart)= 0.00093958 RMS(Int)= 0.00000059 + Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62658 -0.00000 0.00002 0.00000 0.00002 2.62660 + R2 2.62708 -0.00001 -0.00004 0.00000 -0.00004 2.62705 + R3 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 + R4 2.62267 0.00001 -0.00003 0.00000 -0.00003 2.62263 + R5 2.04861 0.00000 -0.00001 0.00000 -0.00001 2.04861 + R6 2.63519 -0.00000 0.00002 0.00000 0.00002 2.63521 + R7 2.04791 0.00000 -0.00000 0.00000 -0.00000 2.04791 + R8 2.62335 -0.00001 -0.00003 0.00000 -0.00003 2.62332 + R9 2.87709 -0.00001 0.00000 0.00000 0.00000 2.87710 + R10 2.61526 -0.00003 0.00008 0.00000 0.00008 2.61534 + R11 4.03822 0.00000 0.00005 0.00000 0.00005 4.03827 + R12 2.04460 0.00001 0.00001 0.00000 0.00001 2.04461 + R13 3.99115 0.00002 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0.00000 -0.00002 0.00000 -0.00002 0.00920 + D123 0.02035 0.00001 -0.00007 0.00000 -0.00007 0.02029 + D124 -3.11107 0.00002 0.00003 0.00000 0.00003 -3.11104 + D125 -3.11837 0.00000 -0.00002 0.00000 -0.00002 -3.11840 + D126 0.03339 0.00001 0.00007 0.00000 0.00007 0.03346 + D127 -0.01890 -0.00001 0.00007 0.00000 0.00007 -0.01883 + D128 3.11254 -0.00001 -0.00003 0.00000 -0.00003 3.11251 + D129 3.12068 0.00000 -0.00000 0.00000 -0.00000 3.12068 + D130 -0.03107 -0.00001 -0.00010 0.00000 -0.00010 -0.03117 + D131 1.64218 -0.00001 -0.00236 0.00000 -0.00236 1.63982 + D132 -2.55349 -0.00003 -0.00230 0.00000 -0.00230 -2.55579 + D133 -0.44774 0.00001 -0.00237 0.00000 -0.00237 -0.45011 + D134 -1.48880 0.00000 -0.00226 0.00000 -0.00226 -1.49106 + D135 0.59871 -0.00002 -0.00220 0.00000 -0.00220 0.59652 + D136 2.70446 0.00001 -0.00227 0.00000 -0.00227 2.70220 + Item Value Threshold Converged? + Maximum Force 0.000140 0.000450 YES + RMS Force 0.000015 0.000300 YES + Maximum Displacement 0.004877 0.001800 NO + RMS Displacement 0.000940 0.001200 YES + Predicted change in Energy=-3.966785D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.095856 -1.192801 2.476956 + 2 6 0 2.120753 -2.081443 2.779983 + 3 6 0 2.951431 -2.551151 1.772292 + 4 6 0 2.768542 -2.154267 0.448041 + 5 6 0 1.733509 -1.268023 0.182747 + 6 6 0 0.895529 -0.773273 1.166825 + 7 1 0 0.450226 -0.809619 3.259110 + 8 1 0 2.277281 -2.401012 3.803992 + 9 1 0 3.759488 -3.239566 1.990348 + 10 1 0 0.110086 -0.064766 0.939376 + 11 53 0 1.467662 -0.682586 -1.855189 + 12 6 0 3.675746 -2.681694 -0.655042 + 13 8 0 3.382379 -2.262878 -1.818102 + 14 8 0 4.592151 -3.448157 -0.354370 + 15 6 0 -0.111754 0.651446 -1.423309 + 16 6 0 -1.394852 0.312264 -1.255440 + 17 6 0 -2.373914 1.360087 -0.867940 + 18 6 0 -3.591727 1.503645 -1.536645 + 19 6 0 -2.067619 2.214029 0.192697 + 20 6 0 -4.480748 2.500091 -1.157613 + 21 1 0 -3.839345 0.840193 -2.358042 + 22 6 0 -2.962514 3.207269 0.573363 + 23 1 0 -1.131172 2.089372 0.726128 + 24 6 0 -4.169785 3.352484 -0.100853 + 25 1 0 -5.420163 2.611476 -1.687787 + 26 1 0 -2.716630 3.863060 1.401385 + 27 1 0 -4.869790 4.125368 0.197232 + 28 6 0 -4.569879 -1.803579 -0.718466 + 29 6 0 -3.289917 -1.466391 -0.293710 + 30 6 0 -3.041310 -1.254517 1.062243 + 31 6 0 -4.078906 -1.356062 1.976212 + 32 6 0 -5.373372 -1.693854 1.568093 + 33 6 0 -5.597608 -1.925053 0.211987 + 34 1 0 -4.771695 -1.963140 -1.771946 + 35 1 0 -2.042279 -1.004507 1.401503 + 36 1 0 -3.878904 -1.179179 3.028614 + 37 1 0 -6.592879 -2.191689 -0.129283 + 38 16 0 -1.973198 -1.354336 -1.495169 + 39 1 0 0.223454 1.686755 -1.378903 + 40 6 0 -6.489576 -1.786049 2.571826 + 41 1 0 -6.770501 -0.789243 2.926854 + 42 1 0 -7.376987 -2.251000 2.137644 + 43 1 0 -6.185537 -2.369068 3.445338 + 44 16 0 1.715086 3.807207 -1.296443 + 45 6 0 2.249212 2.946366 0.152932 + 46 6 0 3.380381 2.110222 0.149658 + 47 6 0 1.573558 3.067278 1.381552 + 48 6 0 3.822872 1.469302 1.302464 + 49 1 0 3.927160 1.967751 -0.777453 + 50 6 0 2.021632 2.425421 2.531133 + 51 1 0 0.685100 3.689301 1.434127 + 52 6 0 3.162623 1.620940 2.522157 + 53 1 0 4.703173 0.833376 1.248101 + 54 1 0 1.466867 2.553434 3.457629 + 55 6 0 3.665318 0.957576 3.777357 + 56 1 0 4.312746 1.632622 4.348964 + 57 1 0 2.839718 0.666172 4.432399 + 58 1 0 4.247166 0.061693 3.546273 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1265383 0.0719515 0.0651448 + Basis read from rwf: (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.9039159751 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.8474333483 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.8383363511 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.96D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000045 -0.000032 -0.000021 Ang= 0.01 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72560172. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 408. + Iteration 1 A*A^-1 deviation from orthogonality is 5.22D-15 for 4904 54. + Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 408. + Iteration 1 A^-1*A deviation from orthogonality is 4.40D-15 for 1453 1356. + Error on total polarization charges = 0.06421 + SCF Done: E(RwB97XD) = -8986.06388046 A.U. after 12 cycles + NFock= 12 Conv=0.30D-08 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000011733 -0.000014739 -0.000008430 + 2 6 -0.000010003 0.000029931 0.000018666 + 3 6 -0.000008605 -0.000013795 -0.000004288 + 4 6 0.000024087 0.000002537 0.000015661 + 5 6 -0.000012220 0.000012833 0.000032884 + 6 6 0.000019275 -0.000035746 -0.000034261 + 7 1 0.000001059 -0.000000951 0.000002077 + 8 1 0.000003781 0.000001309 0.000005738 + 9 1 -0.000000433 -0.000003636 -0.000003462 + 10 1 -0.000014611 -0.000003292 -0.000011477 + 11 53 0.000017430 -0.000026865 0.000030778 + 12 6 -0.000006968 0.000003715 0.000002561 + 13 8 -0.000012103 0.000004094 0.000000526 + 14 8 -0.000001254 0.000001222 -0.000007735 + 15 6 -0.000031264 -0.000014931 -0.000035434 + 16 6 0.000023676 -0.000004574 0.000027659 + 17 6 -0.000008703 0.000001133 0.000001962 + 18 6 0.000007683 -0.000000009 0.000009967 + 19 6 -0.000016063 -0.000003468 -0.000018712 + 20 6 -0.000000276 0.000005223 0.000001720 + 21 1 -0.000002390 0.000001226 -0.000001611 + 22 6 0.000002386 -0.000002744 -0.000000113 + 23 1 0.000004840 -0.000001949 -0.000003854 + 24 6 -0.000003155 0.000001463 -0.000001890 + 25 1 -0.000000737 -0.000000857 -0.000000978 + 26 1 -0.000000363 0.000001154 -0.000003909 + 27 1 -0.000000630 -0.000000782 -0.000003149 + 28 6 -0.000010945 -0.000005327 0.000002888 + 29 6 0.000013293 0.000006425 -0.000005980 + 30 6 -0.000004759 -0.000017983 -0.000005031 + 31 6 -0.000011922 -0.000009715 0.000007953 + 32 6 0.000012564 0.000019074 0.000000976 + 33 6 -0.000000796 0.000002741 0.000004929 + 34 1 -0.000001455 -0.000001128 0.000003447 + 35 1 0.000036213 0.000000911 0.000008834 + 36 1 -0.000000714 0.000010575 -0.000003007 + 37 1 0.000002528 0.000006613 0.000000790 + 38 16 0.000017016 0.000008413 0.000001809 + 39 1 -0.000026245 0.000017861 0.000000508 + 40 6 -0.000003727 -0.000006533 0.000000333 + 41 1 0.000001837 0.000006842 0.000001306 + 42 1 0.000002550 -0.000006011 0.000006897 + 43 1 0.000001487 0.000000111 -0.000005651 + 44 16 -0.000029184 0.000031001 -0.000005138 + 45 6 0.000049164 -0.000042818 -0.000000821 + 46 6 0.000015271 0.000002969 -0.000004673 + 47 6 -0.000002114 -0.000010987 -0.000009609 + 48 6 -0.000019508 0.000021230 -0.000010042 + 49 1 -0.000011851 -0.000007539 0.000007890 + 50 6 -0.000015928 -0.000006096 0.000002381 + 51 1 0.000007428 0.000002347 -0.000000126 + 52 6 0.000003007 0.000027348 -0.000000480 + 53 1 -0.000003005 0.000005157 -0.000002226 + 54 1 0.000003218 0.000003655 -0.000001143 + 55 6 -0.000037773 -0.000031939 -0.000025997 + 56 1 -0.000004513 -0.000002899 0.000001466 + 57 1 0.000022231 0.000031975 0.000011087 + 58 1 0.000033927 0.000006232 0.000005537 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000049164 RMS 0.000014058 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000178676 RMS 0.000020295 + Search for a local minimum. + Step number 98 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 65 66 67 68 69 + 70 71 72 73 75 + 76 77 78 79 80 + 81 82 83 84 85 + 86 87 88 89 90 + 91 74 92 93 94 + 95 96 97 98 + DE= -8.86D-08 DEPred=-3.97D-08 R= 2.23D+00 + Trust test= 2.23D+00 RLast= 6.37D-03 DXMaxT set to 6.15D-02 + ITU= 0 -1 1 1 -1 0 -1 0 0 -1 -1 0 0 0 1 -1 0 -1 0 0 + ITU= 1 1 -1 -1 1 -1 -1 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 1 0 1 1 0 -1 -1 1 0 0 -1 -1 1 1 + ITU= 1 1 0 0 0 -1 0 0 1 -1 1 1 -1 0 0 1 0 1 1 1 + ITU= 1 1 0 0 -1 -1 0 1 1 1 0 0 0 1 1 0 0 0 + Eigenvalues --- 0.00001 0.00011 0.00028 0.00305 0.00462 + Eigenvalues --- 0.00789 0.00917 0.01204 0.01358 0.01406 + Eigenvalues --- 0.01567 0.01624 0.01671 0.01740 0.01770 + Eigenvalues --- 0.01789 0.01814 0.01844 0.01865 0.01880 + Eigenvalues --- 0.01999 0.02046 0.02101 0.02123 0.02226 + Eigenvalues --- 0.02243 0.02278 0.02347 0.02381 0.02394 + Eigenvalues --- 0.02465 0.02522 0.02542 0.02573 0.02609 + Eigenvalues --- 0.02644 0.02690 0.02766 0.02825 0.02859 + Eigenvalues --- 0.02901 0.02915 0.02929 0.03007 0.03278 + Eigenvalues --- 0.03449 0.03847 0.03944 0.05226 0.05439 + Eigenvalues --- 0.05680 0.05717 0.05901 0.07130 0.09248 + Eigenvalues --- 0.09773 0.10321 0.10744 0.11090 0.11225 + Eigenvalues --- 0.11294 0.11368 0.11393 0.11566 0.11746 + Eigenvalues --- 0.11791 0.11921 0.11964 0.12085 0.12183 + Eigenvalues --- 0.12218 0.12401 0.12536 0.12586 0.12612 + Eigenvalues --- 0.12703 0.12821 0.14172 0.14264 0.14492 + Eigenvalues --- 0.14539 0.14809 0.14853 0.15210 0.17021 + Eigenvalues --- 0.17113 0.17413 0.17542 0.18073 0.18709 + Eigenvalues --- 0.18925 0.19192 0.19288 0.19351 0.19395 + Eigenvalues --- 0.19488 0.19523 0.19762 0.20091 0.20420 + Eigenvalues --- 0.21631 0.21975 0.22667 0.23511 0.24616 + Eigenvalues --- 0.25018 0.26558 0.27028 0.28010 0.28752 + Eigenvalues --- 0.29352 0.30546 0.32055 0.32468 0.33334 + Eigenvalues --- 0.33519 0.33858 0.34159 0.34349 0.34581 + Eigenvalues --- 0.34698 0.34914 0.35549 0.35718 0.35750 + Eigenvalues --- 0.35826 0.35964 0.36010 0.36027 0.36075 + Eigenvalues --- 0.36088 0.36142 0.36198 0.36269 0.36285 + Eigenvalues --- 0.36343 0.36524 0.36700 0.37219 0.37588 + Eigenvalues --- 0.38502 0.40404 0.41584 0.41749 0.42021 + Eigenvalues --- 0.42336 0.42653 0.43048 0.44425 0.44747 + Eigenvalues --- 0.46985 0.47073 0.47421 0.47626 0.47815 + Eigenvalues --- 0.48018 0.48051 0.48106 0.51002 0.51304 + Eigenvalues --- 0.51528 0.51728 0.59654 0.62905 0.67058 + Eigenvalues --- 0.78944 1.10466 1.35084 + Eigenvalue 1 is 9.25D-06 Eigenvector: + D135 D132 D134 D131 D136 + 1 -0.33306 -0.32810 -0.31507 -0.31011 -0.30950 + D133 D35 D100 D99 D101 + 1 -0.30454 0.22667 0.19002 0.18739 0.17988 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 + RFO step: Lambda=-1.09127707D-05. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + RFO-DIIS uses 2 points instead of 7 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.68788 0.00000 0.31212 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00024758 RMS(Int)= 0.00000004 + Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62660 -0.00000 0.00001 0.00000 0.00001 2.62660 + R2 2.62705 0.00000 -0.00001 0.00000 -0.00001 2.62704 + R3 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 + R4 2.62263 0.00003 -0.00001 0.00000 -0.00001 2.62263 + R5 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 + R6 2.63521 -0.00000 0.00000 0.00000 0.00000 2.63521 + R7 2.04791 0.00000 -0.00000 0.00000 -0.00000 2.04791 + R8 2.62332 -0.00002 -0.00001 0.00000 -0.00001 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-0.00002 -0.00058 0.00000 -0.00058 0.59594 + D136 2.70220 0.00002 -0.00060 0.00000 -0.00060 2.70160 + Item Value Threshold Converged? + Maximum Force 0.000179 0.000450 YES + RMS Force 0.000020 0.000300 YES + Maximum Displacement 0.001286 0.001800 YES + RMS Displacement 0.000248 0.001200 YES + Predicted change in Energy=-3.330006D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3899 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.3902 -DE/DX = 0.0 ! + ! R3 R(1,7) 1.0842 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.3878 -DE/DX = 0.0 ! + ! R5 R(2,8) 1.0841 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.3945 -DE/DX = 0.0 ! + ! R7 R(3,9) 1.0837 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.3882 -DE/DX = 0.0 ! + ! R9 R(4,12) 1.5225 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.384 -DE/DX = -0.0001 ! + ! R11 R(5,11) 2.137 -DE/DX = 0.0 ! + ! R12 R(6,10) 1.082 -DE/DX = 0.0 ! + ! R13 R(11,15) 2.112 -DE/DX = 0.0 ! + ! R14 R(11,44) 4.5312 -DE/DX = 0.0 ! + ! R15 R(12,13) 1.2705 -DE/DX = 0.0 ! + ! R16 R(12,14) 1.2319 -DE/DX = 0.0 ! + ! R17 R(15,16) 1.3377 -DE/DX = -0.0001 ! + ! R18 R(15,39) 1.0891 -DE/DX = 0.0 ! + ! R19 R(16,17) 1.4855 -DE/DX = 0.0 ! + ! R20 R(16,38) 1.7803 -DE/DX = 0.0 ! + ! R21 R(17,18) 1.3967 -DE/DX = 0.0 ! + ! R22 R(17,19) 1.3957 -DE/DX = 0.0 ! + ! R23 R(18,20) 1.3881 -DE/DX = 0.0 ! + ! R24 R(18,21) 1.0845 -DE/DX = 0.0 ! + ! R25 R(19,22) 1.3901 -DE/DX = 0.0 ! + ! R26 R(19,23) 1.0849 -DE/DX = 0.0 ! + ! R27 R(20,24) 1.3928 -DE/DX = 0.0 ! + ! R28 R(20,25) 1.0844 -DE/DX = 0.0 ! + ! R29 R(22,24) 1.3904 -DE/DX = 0.0 ! + ! R30 R(22,26) 1.0845 -DE/DX = 0.0 ! + ! R31 R(24,27) 1.0845 -DE/DX = 0.0 ! + ! R32 R(28,29) 1.3901 -DE/DX = 0.0 ! + ! R33 R(28,33) 1.3917 -DE/DX = 0.0 ! + ! R34 R(28,34) 1.0844 -DE/DX = 0.0 ! + ! R35 R(29,30) 1.3947 -DE/DX = 0.0 ! + ! R36 R(29,38) 1.786 -DE/DX = 0.0 ! + ! R37 R(30,31) 1.3865 -DE/DX = 0.0 ! + ! R38 R(30,35) 1.0843 -DE/DX = 0.0 ! + ! R39 R(31,32) 1.3987 -DE/DX = 0.0 ! + ! R40 R(31,36) 1.0857 -DE/DX = 0.0 ! + ! R41 R(32,33) 1.3938 -DE/DX = 0.0 ! + ! R42 R(32,40) 1.504 -DE/DX = 0.0 ! + ! R43 R(33,37) 1.0854 -DE/DX = 0.0 ! + ! R44 R(40,41) 1.0948 -DE/DX = 0.0 ! + ! R45 R(40,42) 1.0919 -DE/DX = 0.0 ! + ! R46 R(40,43) 1.0933 -DE/DX = 0.0 ! + ! R47 R(44,45) 1.7683 -DE/DX = 0.0 ! + ! R48 R(45,46) 1.4067 -DE/DX = 0.0 ! + ! R49 R(45,47) 1.4074 -DE/DX = 0.0 ! + ! R50 R(46,48) 1.3912 -DE/DX = 0.0 ! + ! R51 R(46,49) 1.0857 -DE/DX = 0.0 ! + ! R52 R(47,50) 1.3908 -DE/DX = 0.0 ! + ! R53 R(47,51) 1.0858 -DE/DX = 0.0 ! + ! R54 R(48,52) 1.3952 -DE/DX = 0.0 ! + ! R55 R(48,53) 1.0873 -DE/DX = 0.0 ! + ! R56 R(50,52) 1.3961 -DE/DX = 0.0 ! + ! R57 R(50,54) 1.0874 -DE/DX = 0.0 ! + ! R58 R(52,55) 1.5061 -DE/DX = 0.0 ! + ! R59 R(55,56) 1.0962 -DE/DX = 0.0 ! + ! R60 R(55,57) 1.0934 -DE/DX = 0.0 ! + ! R61 R(55,58) 1.093 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 120.3088 -DE/DX = 0.0 ! + ! A2 A(2,1,7) 120.5166 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 119.1711 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 119.9624 -DE/DX = 0.0 ! + ! A5 A(1,2,8) 120.0576 -DE/DX = 0.0 ! + ! A6 A(3,2,8) 119.9778 -DE/DX = 0.0 ! + ! A7 A(2,3,4) 120.9767 -DE/DX = 0.0 ! + ! A8 A(2,3,9) 121.0104 -DE/DX = 0.0 ! + ! A9 A(4,3,9) 118.0126 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 117.4493 -DE/DX = 0.0 ! + ! A11 A(3,4,12) 120.7495 -DE/DX = 0.0001 ! + ! A12 A(5,4,12) 121.8012 -DE/DX = -0.0001 ! + ! A13 A(4,5,6) 122.9415 -DE/DX = 0.0 ! + ! A14 A(4,5,11) 116.7375 -DE/DX = 0.0 ! + ! A15 A(6,5,11) 120.3207 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 118.3578 -DE/DX = 0.0 ! + ! A17 A(1,6,10) 120.0227 -DE/DX = 0.0 ! + ! A18 A(5,6,10) 121.6122 -DE/DX = 0.0 ! + ! A19 A(5,11,15) 94.075 -DE/DX = 0.0 ! + ! A20 A(5,11,44) 98.4569 -DE/DX = 0.0001 ! + ! A21 A(15,11,44) 52.393 -DE/DX = 0.0 ! + ! A22 A(4,12,13) 114.297 -DE/DX = 0.0 ! + ! A23 A(4,12,14) 118.8128 -DE/DX = 0.0 ! + ! A24 A(13,12,14) 126.8901 -DE/DX = 0.0 ! + ! A25 A(11,15,16) 125.6462 -DE/DX = 0.0 ! + ! A26 A(11,15,39) 112.2468 -DE/DX = 0.0 ! + ! A27 A(16,15,39) 122.0802 -DE/DX = 0.0 ! + ! A28 A(15,16,17) 119.0814 -DE/DX = 0.0 ! + ! A29 A(15,16,38) 122.1435 -DE/DX = 0.0 ! + ! A30 A(17,16,38) 118.773 -DE/DX = 0.0 ! + ! A31 A(16,17,18) 121.4848 -DE/DX = 0.0 ! + ! A32 A(16,17,19) 119.0236 -DE/DX = 0.0 ! + ! A33 A(18,17,19) 119.4911 -DE/DX = 0.0 ! + ! A34 A(17,18,20) 120.0964 -DE/DX = 0.0 ! + ! A35 A(17,18,21) 119.9212 -DE/DX = 0.0 ! + ! A36 A(20,18,21) 119.9808 -DE/DX = 0.0 ! + ! A37 A(17,19,22) 120.2651 -DE/DX = 0.0 ! + ! A38 A(17,19,23) 119.5228 -DE/DX = 0.0 ! + ! A39 A(22,19,23) 120.2079 -DE/DX = 0.0 ! + ! A40 A(18,20,24) 120.2305 -DE/DX = 0.0 ! + ! A41 A(18,20,25) 119.672 -DE/DX = 0.0 ! + ! A42 A(24,20,25) 120.0975 -DE/DX = 0.0 ! + ! A43 A(19,22,24) 120.0549 -DE/DX = 0.0 ! + ! A44 A(19,22,26) 119.6827 -DE/DX = 0.0 ! + ! A45 A(24,22,26) 120.2614 -DE/DX = 0.0 ! + ! A46 A(20,24,22) 119.8576 -DE/DX = 0.0 ! + ! A47 A(20,24,27) 120.0367 -DE/DX = 0.0 ! + ! A48 A(22,24,27) 120.1053 -DE/DX = 0.0 ! + ! A49 A(29,28,33) 119.792 -DE/DX = 0.0 ! + ! A50 A(29,28,34) 120.2568 -DE/DX = 0.0 ! + ! A51 A(33,28,34) 119.9488 -DE/DX = 0.0 ! + ! A52 A(28,29,30) 119.8695 -DE/DX = 0.0 ! + ! A53 A(28,29,38) 119.2416 -DE/DX = 0.0 ! + ! A54 A(30,29,38) 120.8677 -DE/DX = 0.0 ! + ! A55 A(29,30,31) 119.7593 -DE/DX = 0.0 ! + ! A56 A(29,30,35) 120.2283 -DE/DX = 0.0 ! + ! A57 A(31,30,35) 120.0111 -DE/DX = 0.0 ! + ! A58 A(30,31,32) 121.1953 -DE/DX = 0.0 ! + ! A59 A(30,31,36) 119.2867 -DE/DX = 0.0 ! + ! A60 A(32,31,36) 119.5153 -DE/DX = 0.0 ! + ! A61 A(31,32,33) 118.2189 -DE/DX = 0.0 ! + ! A62 A(31,32,40) 120.4606 -DE/DX = 0.0 ! + ! A63 A(33,32,40) 121.3164 -DE/DX = 0.0 ! + ! A64 A(28,33,32) 121.1454 -DE/DX = 0.0 ! + ! A65 A(28,33,37) 119.2345 -DE/DX = 0.0 ! + ! A66 A(32,33,37) 119.615 -DE/DX = 0.0 ! + ! A67 A(16,38,29) 101.9846 -DE/DX = -0.0001 ! + ! A68 A(32,40,41) 110.5518 -DE/DX = 0.0 ! + ! A69 A(32,40,42) 111.3407 -DE/DX = 0.0 ! + ! A70 A(32,40,43) 111.0703 -DE/DX = 0.0 ! + ! A71 A(41,40,42) 107.9457 -DE/DX = 0.0 ! + ! A72 A(41,40,43) 107.3249 -DE/DX = 0.0 ! + ! A73 A(42,40,43) 108.4596 -DE/DX = 0.0 ! + ! A74 A(11,44,45) 68.6048 -DE/DX = 0.0002 ! + ! A75 A(44,45,46) 122.0294 -DE/DX = 0.0001 ! + ! A76 A(44,45,47) 121.9177 -DE/DX = -0.0001 ! + ! A77 A(46,45,47) 116.0507 -DE/DX = 0.0 ! + ! A78 A(45,46,48) 121.8486 -DE/DX = 0.0 ! + ! A79 A(45,46,49) 119.0101 -DE/DX = 0.0 ! + ! A80 A(48,46,49) 119.1396 -DE/DX = 0.0 ! + ! A81 A(45,47,50) 121.8215 -DE/DX = 0.0 ! + ! A82 A(45,47,51) 118.9671 -DE/DX = 0.0 ! + ! A83 A(50,47,51) 119.2069 -DE/DX = 0.0 ! + ! A84 A(46,48,52) 121.5877 -DE/DX = 0.0 ! + ! A85 A(46,48,53) 119.0453 -DE/DX = 0.0 ! + ! A86 A(52,48,53) 119.3668 -DE/DX = 0.0 ! + ! A87 A(47,50,52) 121.5955 -DE/DX = 0.0 ! + ! A88 A(47,50,54) 119.0481 -DE/DX = 0.0 ! + ! A89 A(52,50,54) 119.3563 -DE/DX = 0.0 ! + ! A90 A(48,52,50) 117.065 -DE/DX = 0.0 ! + ! A91 A(48,52,55) 121.5175 -DE/DX = 0.0 ! + ! A92 A(50,52,55) 121.4148 -DE/DX = 0.0 ! + ! A93 A(52,55,56) 111.1303 -DE/DX = 0.0 ! + ! A94 A(52,55,57) 111.3854 -DE/DX = 0.0 ! + ! A95 A(52,55,58) 111.2549 -DE/DX = 0.0 ! + ! A96 A(56,55,57) 107.3185 -DE/DX = 0.0 ! + ! A97 A(56,55,58) 107.4941 -DE/DX = 0.0 ! + ! A98 A(57,55,58) 108.0695 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 0.155 -DE/DX = 0.0 ! + ! D2 D(6,1,2,8) 179.6105 -DE/DX = 0.0 ! + ! D3 D(7,1,2,3) -179.156 -DE/DX = 0.0 ! + ! D4 D(7,1,2,8) 0.2996 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) 0.3711 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) -178.6637 -DE/DX = 0.0 ! + ! D7 D(7,1,6,5) 179.6913 -DE/DX = 0.0 ! + ! D8 D(7,1,6,10) 0.6565 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) -0.5746 -DE/DX = 0.0 ! + ! D10 D(1,2,3,9) 179.6186 -DE/DX = 0.0 ! + ! D11 D(8,2,3,4) 179.9693 -DE/DX = 0.0 ! + ! D12 D(8,2,3,9) 0.1626 -DE/DX = 0.0 ! + ! D13 D(2,3,4,5) 0.4429 -DE/DX = 0.0 ! + ! D14 D(2,3,4,12) -179.4938 -DE/DX = 0.0 ! + ! D15 D(9,3,4,5) -179.7447 -DE/DX = 0.0 ! + ! D16 D(9,3,4,12) 0.3186 -DE/DX = 0.0 ! + ! D17 D(3,4,5,6) 0.1044 -DE/DX = 0.0 ! + ! D18 D(3,4,5,11) -179.7058 -DE/DX = 0.0 ! + ! D19 D(12,4,5,6) -179.9596 -DE/DX = 0.0 ! + ! D20 D(12,4,5,11) 0.2301 -DE/DX = 0.0 ! + ! D21 D(3,4,12,13) 178.5825 -DE/DX = 0.0 ! + ! D22 D(3,4,12,14) -1.3117 -DE/DX = 0.0 ! + ! D23 D(5,4,12,13) -1.3514 -DE/DX = 0.0 ! + ! D24 D(5,4,12,14) 178.7544 -DE/DX = 0.0 ! + ! D25 D(4,5,6,1) -0.5081 -DE/DX = 0.0 ! + ! D26 D(4,5,6,10) 178.5106 -DE/DX = 0.0 ! + ! D27 D(11,5,6,1) 179.2956 -DE/DX = 0.0 ! + ! D28 D(11,5,6,10) -1.6857 -DE/DX = 0.0 ! + ! D29 D(4,5,11,15) -177.2018 -DE/DX = 0.0 ! + ! D30 D(4,5,11,44) -124.6411 -DE/DX = 0.0 ! + ! D31 D(6,5,11,15) 2.9827 -DE/DX = 0.0 ! + ! D32 D(6,5,11,44) 55.5434 -DE/DX = 0.0 ! + ! D33 D(5,11,15,16) -82.1132 -DE/DX = 0.0001 ! + ! D34 D(5,11,15,39) 99.7498 -DE/DX = 0.0001 ! + ! D35 D(44,11,15,16) -179.6538 -DE/DX = 0.0 ! + ! D36 D(44,11,15,39) 2.2091 -DE/DX = 0.0 ! + ! D37 D(5,11,44,45) 12.5561 -DE/DX = 0.0 ! + ! D38 D(15,11,44,45) 101.1899 -DE/DX = 0.0 ! + ! D39 D(11,15,16,17) 176.0492 -DE/DX = 0.0 ! + ! D40 D(11,15,16,38) -4.4966 -DE/DX = 0.0 ! + ! D41 D(39,15,16,17) -5.9859 -DE/DX = 0.0 ! + ! D42 D(39,15,16,38) 173.4683 -DE/DX = 0.0 ! + ! D43 D(15,16,17,18) 131.7537 -DE/DX = 0.0 ! + ! D44 D(15,16,17,19) -48.5287 -DE/DX = 0.0 ! + ! D45 D(38,16,17,18) -47.7191 -DE/DX = 0.0 ! + ! D46 D(38,16,17,19) 131.9986 -DE/DX = 0.0 ! + ! D47 D(15,16,38,29) 147.2975 -DE/DX = 0.0 ! + ! D48 D(17,16,38,29) -33.2467 -DE/DX = 0.0 ! + ! D49 D(16,17,18,20) -179.4653 -DE/DX = 0.0 ! + ! D50 D(16,17,18,21) 0.0699 -DE/DX = 0.0 ! + ! D51 D(19,17,18,20) 0.8184 -DE/DX = 0.0 ! + ! D52 D(19,17,18,21) -179.6464 -DE/DX = 0.0 ! + ! D53 D(16,17,19,22) 179.7253 -DE/DX = 0.0 ! + ! D54 D(16,17,19,23) -1.0234 -DE/DX = 0.0 ! + ! D55 D(18,17,19,22) -0.5514 -DE/DX = 0.0 ! + ! D56 D(18,17,19,23) 178.6999 -DE/DX = 0.0 ! + ! D57 D(17,18,20,24) -0.6576 -DE/DX = 0.0 ! + ! D58 D(17,18,20,25) 179.4109 -DE/DX = 0.0 ! + ! D59 D(21,18,20,24) 179.8075 -DE/DX = 0.0 ! + ! D60 D(21,18,20,25) -0.124 -DE/DX = 0.0 ! + ! D61 D(17,19,22,24) 0.1214 -DE/DX = 0.0 ! + ! D62 D(17,19,22,26) 179.7584 -DE/DX = 0.0 ! + ! D63 D(23,19,22,24) -179.1247 -DE/DX = 0.0 ! + ! D64 D(23,19,22,26) 0.5123 -DE/DX = 0.0 ! + ! D65 D(18,20,24,22) 0.223 -DE/DX = 0.0 ! + ! D66 D(18,20,24,27) -179.5619 -DE/DX = 0.0 ! + ! D67 D(25,20,24,22) -179.8458 -DE/DX = 0.0 ! + ! D68 D(25,20,24,27) 0.3693 -DE/DX = 0.0 ! + ! D69 D(19,22,24,20) 0.0457 -DE/DX = 0.0 ! + ! D70 D(19,22,24,27) 179.8304 -DE/DX = 0.0 ! + ! D71 D(26,22,24,20) -179.5893 -DE/DX = 0.0 ! + ! D72 D(26,22,24,27) 0.1955 -DE/DX = 0.0 ! + ! D73 D(33,28,29,30) 0.1429 -DE/DX = 0.0 ! + ! D74 D(33,28,29,38) 178.486 -DE/DX = 0.0 ! + ! D75 D(34,28,29,30) 179.5847 -DE/DX = 0.0 ! + ! D76 D(34,28,29,38) -2.0722 -DE/DX = 0.0 ! + ! D77 D(29,28,33,32) 1.0088 -DE/DX = 0.0 ! + ! D78 D(29,28,33,37) -179.8149 -DE/DX = 0.0 ! + ! D79 D(34,28,33,32) -178.4348 -DE/DX = 0.0 ! + ! D80 D(34,28,33,37) 0.7415 -DE/DX = 0.0 ! + ! D81 D(28,29,30,31) -1.2532 -DE/DX = 0.0 ! + ! D82 D(28,29,30,35) 179.1664 -DE/DX = 0.0 ! + ! D83 D(38,29,30,31) -179.5689 -DE/DX = 0.0 ! + ! D84 D(38,29,30,35) 0.8508 -DE/DX = 0.0 ! + ! D85 D(28,29,38,16) 123.0815 -DE/DX = 0.0 ! + ! D86 D(30,29,38,16) -58.5925 -DE/DX = 0.0 ! + ! D87 D(29,30,31,32) 1.2461 -DE/DX = 0.0 ! + ! D88 D(29,30,31,36) -179.3515 -DE/DX = 0.0 ! + ! D89 D(35,30,31,32) -179.1726 -DE/DX = 0.0 ! + ! D90 D(35,30,31,36) 0.2298 -DE/DX = 0.0 ! + ! D91 D(30,31,32,33) -0.1162 -DE/DX = 0.0 ! + ! D92 D(30,31,32,40) -179.3902 -DE/DX = 0.0 ! + ! D93 D(36,31,32,33) -179.5173 -DE/DX = 0.0 ! + ! D94 D(36,31,32,40) 1.2087 -DE/DX = 0.0 ! + ! D95 D(31,32,33,28) -1.0166 -DE/DX = 0.0 ! + ! D96 D(31,32,33,37) 179.8102 -DE/DX = 0.0 ! + ! D97 D(40,32,33,28) 178.2509 -DE/DX = 0.0 ! + ! D98 D(40,32,33,37) -0.9223 -DE/DX = 0.0 ! + ! D99 D(31,32,40,41) 71.5826 -DE/DX = 0.0 ! + ! D100 D(31,32,40,42) -168.433 -DE/DX = 0.0 ! + ! D101 D(31,32,40,43) -47.447 -DE/DX = 0.0 ! + ! D102 D(33,32,40,41) -107.6686 -DE/DX = 0.0 ! + ! D103 D(33,32,40,42) 12.3158 -DE/DX = 0.0 ! + ! D104 D(33,32,40,43) 133.3018 -DE/DX = 0.0 ! + ! D105 D(11,44,45,46) 63.5256 -DE/DX = 0.0 ! + ! D106 D(11,44,45,47) -117.052 -DE/DX = 0.0 ! + ! D107 D(44,45,46,48) 177.8546 -DE/DX = 0.0 ! + ! D108 D(44,45,46,49) -1.6708 -DE/DX = 0.0 ! + ! D109 D(47,45,46,48) -1.5998 -DE/DX = 0.0 ! + ! D110 D(47,45,46,49) 178.8748 -DE/DX = 0.0 ! + ! D111 D(44,45,47,50) -177.7719 -DE/DX = 0.0 ! + ! D112 D(44,45,47,51) 1.4523 -DE/DX = 0.0 ! + ! D113 D(46,45,47,50) 1.6831 -DE/DX = 0.0 ! + ! D114 D(46,45,47,51) -179.0927 -DE/DX = 0.0 ! + ! D115 D(45,46,48,52) 0.1987 -DE/DX = 0.0 ! + ! D116 D(45,46,48,53) -179.9674 -DE/DX = 0.0 ! + ! D117 D(49,46,48,52) 179.7235 -DE/DX = 0.0 ! + ! D118 D(49,46,48,53) -0.4426 -DE/DX = 0.0 ! + ! D119 D(45,47,50,52) -0.3697 -DE/DX = 0.0 ! + ! D120 D(45,47,50,54) 179.7497 -DE/DX = 0.0 ! + ! D121 D(51,47,50,52) -179.5921 -DE/DX = 0.0 ! + ! D122 D(51,47,50,54) 0.5273 -DE/DX = 0.0 ! + ! D123 D(46,48,52,50) 1.1624 -DE/DX = 0.0 ! + ! D124 D(46,48,52,55) -178.2494 -DE/DX = 0.0 ! + ! D125 D(53,48,52,50) -178.671 -DE/DX = 0.0 ! + ! D126 D(53,48,52,55) 1.9172 -DE/DX = 0.0 ! + ! D127 D(47,50,52,48) -1.0787 -DE/DX = 0.0 ! + ! D128 D(47,50,52,55) 178.3338 -DE/DX = 0.0 ! + ! D129 D(54,50,52,48) 178.8016 -DE/DX = 0.0 ! + ! D130 D(54,50,52,55) -1.786 -DE/DX = 0.0 ! + ! D131 D(48,52,55,56) 93.9549 -DE/DX = 0.0 ! + ! D132 D(48,52,55,57) -146.4359 -DE/DX = 0.0 ! + ! D133 D(48,52,55,58) -25.7892 -DE/DX = 0.0 ! + ! D134 D(50,52,55,56) -85.4314 -DE/DX = 0.0 ! + ! D135 D(50,52,55,57) 34.1779 -DE/DX = 0.0 ! + ! D136 D(50,52,55,58) 154.8245 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.095856 -1.192801 2.476956 + 2 6 0 2.120753 -2.081443 2.779983 + 3 6 0 2.951431 -2.551151 1.772292 + 4 6 0 2.768542 -2.154267 0.448041 + 5 6 0 1.733509 -1.268023 0.182747 + 6 6 0 0.895529 -0.773273 1.166825 + 7 1 0 0.450226 -0.809619 3.259110 + 8 1 0 2.277281 -2.401012 3.803992 + 9 1 0 3.759488 -3.239566 1.990348 + 10 1 0 0.110086 -0.064766 0.939376 + 11 53 0 1.467662 -0.682586 -1.855189 + 12 6 0 3.675746 -2.681694 -0.655042 + 13 8 0 3.382379 -2.262878 -1.818102 + 14 8 0 4.592151 -3.448157 -0.354370 + 15 6 0 -0.111754 0.651446 -1.423309 + 16 6 0 -1.394852 0.312264 -1.255440 + 17 6 0 -2.373914 1.360087 -0.867940 + 18 6 0 -3.591727 1.503645 -1.536645 + 19 6 0 -2.067619 2.214029 0.192697 + 20 6 0 -4.480748 2.500091 -1.157613 + 21 1 0 -3.839345 0.840193 -2.358042 + 22 6 0 -2.962514 3.207269 0.573363 + 23 1 0 -1.131172 2.089372 0.726128 + 24 6 0 -4.169785 3.352484 -0.100853 + 25 1 0 -5.420163 2.611476 -1.687787 + 26 1 0 -2.716630 3.863060 1.401385 + 27 1 0 -4.869790 4.125368 0.197232 + 28 6 0 -4.569879 -1.803579 -0.718466 + 29 6 0 -3.289917 -1.466391 -0.293710 + 30 6 0 -3.041310 -1.254517 1.062243 + 31 6 0 -4.078906 -1.356062 1.976212 + 32 6 0 -5.373372 -1.693854 1.568093 + 33 6 0 -5.597608 -1.925053 0.211987 + 34 1 0 -4.771695 -1.963140 -1.771946 + 35 1 0 -2.042279 -1.004507 1.401503 + 36 1 0 -3.878904 -1.179179 3.028614 + 37 1 0 -6.592879 -2.191689 -0.129283 + 38 16 0 -1.973198 -1.354336 -1.495169 + 39 1 0 0.223454 1.686755 -1.378903 + 40 6 0 -6.489576 -1.786049 2.571826 + 41 1 0 -6.770501 -0.789243 2.926854 + 42 1 0 -7.376987 -2.251000 2.137644 + 43 1 0 -6.185537 -2.369068 3.445338 + 44 16 0 1.715086 3.807207 -1.296443 + 45 6 0 2.249212 2.946366 0.152932 + 46 6 0 3.380381 2.110222 0.149658 + 47 6 0 1.573558 3.067278 1.381552 + 48 6 0 3.822872 1.469302 1.302464 + 49 1 0 3.927160 1.967751 -0.777453 + 50 6 0 2.021632 2.425421 2.531133 + 51 1 0 0.685100 3.689301 1.434127 + 52 6 0 3.162623 1.620940 2.522157 + 53 1 0 4.703173 0.833376 1.248101 + 54 1 0 1.466867 2.553434 3.457629 + 55 6 0 3.665318 0.957576 3.777357 + 56 1 0 4.312746 1.632622 4.348964 + 57 1 0 2.839718 0.666172 4.432399 + 58 1 0 4.247166 0.061693 3.546273 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1265383 0.0719515 0.0651448 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- **********-176.59146-165.96033-165.95947-165.95794 + Alpha occ. eigenvalues -- -89.03505 -88.91954 -36.01364 -31.49475 -31.49199 + Alpha occ. eigenvalues -- -31.48751 -23.13831 -23.13812 -23.13489 -23.13296 + Alpha occ. eigenvalues -- -23.13237 -19.20695 -19.19036 -10.38071 -10.35048 + Alpha occ. eigenvalues -- -10.34524 -10.32387 -10.31615 -10.30976 -10.30559 + Alpha occ. eigenvalues -- -10.30213 -10.30185 -10.29748 -10.29533 -10.29518 + Alpha occ. eigenvalues -- -10.29516 -10.29467 -10.29328 -10.29327 -10.29250 + Alpha occ. eigenvalues -- -10.29070 -10.29001 -10.28949 -10.28825 -10.28802 + Alpha occ. eigenvalues -- -10.27783 -10.27150 -10.27125 -10.27071 -10.26698 + Alpha occ. eigenvalues -- -10.26629 -10.26434 -8.07576 -7.96035 -6.52053 + Alpha occ. eigenvalues -- -6.02503 -6.02089 -6.01504 -5.91013 -5.90301 + Alpha occ. eigenvalues -- -5.90203 -4.92474 -4.91905 -4.90817 -2.17999 + Alpha occ. eigenvalues -- -2.17972 -2.16992 -2.16508 -2.16323 -1.14512 + Alpha occ. eigenvalues -- -1.05589 -0.98655 -0.97899 -0.97170 -0.94769 + Alpha occ. eigenvalues -- -0.93709 -0.89365 -0.87643 -0.86566 -0.86464 + Alpha occ. eigenvalues -- -0.85419 -0.85276 -0.84679 -0.83069 -0.82962 + Alpha occ. eigenvalues -- -0.78966 -0.78479 -0.76190 -0.72431 -0.71555 + Alpha occ. eigenvalues -- -0.71027 -0.70788 -0.70384 -0.69245 -0.68420 + Alpha occ. eigenvalues -- -0.67755 -0.64448 -0.64290 -0.63919 -0.61669 + Alpha occ. eigenvalues -- -0.59202 -0.57468 -0.56314 -0.56034 -0.56006 + Alpha occ. eigenvalues -- -0.55442 -0.55323 -0.54798 -0.53935 -0.53717 + Alpha occ. eigenvalues -- -0.53164 -0.52666 -0.51917 -0.51581 -0.51452 + Alpha occ. eigenvalues -- -0.51055 -0.50854 -0.50623 -0.50461 -0.49693 + Alpha occ. eigenvalues -- -0.49227 -0.48534 -0.48247 -0.46725 -0.46379 + Alpha occ. eigenvalues -- -0.45696 -0.45530 -0.45179 -0.44973 -0.44814 + Alpha occ. eigenvalues -- -0.44385 -0.43885 -0.43348 -0.42629 -0.42547 + Alpha occ. eigenvalues -- -0.42340 -0.41362 -0.40213 -0.39972 -0.38986 + Alpha occ. eigenvalues -- -0.37935 -0.35188 -0.34782 -0.34487 -0.34200 + Alpha occ. eigenvalues -- -0.34027 -0.33349 -0.33236 -0.32707 -0.32572 + Alpha occ. eigenvalues -- -0.32107 -0.31837 -0.30034 -0.25782 -0.23726 + Alpha virt. eigenvalues -- 0.00024 0.02575 0.03002 0.03947 0.04309 + Alpha virt. eigenvalues -- 0.04716 0.05670 0.05995 0.06318 0.06464 + Alpha virt. eigenvalues -- 0.06903 0.06922 0.06972 0.07708 0.07913 + Alpha virt. eigenvalues -- 0.08105 0.08226 0.08554 0.08712 0.09274 + Alpha virt. eigenvalues -- 0.09609 0.09665 0.10124 0.10359 0.10491 + Alpha virt. eigenvalues -- 0.10833 0.11064 0.11284 0.11550 0.11671 + Alpha virt. eigenvalues -- 0.11729 0.12152 0.12497 0.12624 0.13093 + Alpha virt. eigenvalues -- 0.13258 0.13477 0.13653 0.14088 0.14254 + Alpha virt. eigenvalues -- 0.14593 0.14800 0.14875 0.15246 0.15602 + Alpha virt. eigenvalues -- 0.15900 0.16158 0.16358 0.16739 0.16972 + Alpha virt. eigenvalues -- 0.17388 0.17453 0.17675 0.17970 0.18026 + Alpha virt. eigenvalues -- 0.18147 0.18612 0.18960 0.19058 0.19499 + Alpha virt. eigenvalues -- 0.19671 0.19703 0.20262 0.20307 0.20546 + Alpha virt. eigenvalues -- 0.20743 0.21005 0.21289 0.21466 0.21792 + Alpha virt. eigenvalues -- 0.22046 0.22179 0.22514 0.22679 0.22789 + Alpha virt. eigenvalues -- 0.22826 0.23159 0.23399 0.23500 0.23681 + Alpha virt. eigenvalues -- 0.23978 0.24069 0.24253 0.24435 0.24652 + Alpha virt. eigenvalues -- 0.24841 0.25148 0.25308 0.25645 0.25715 + Alpha virt. eigenvalues -- 0.25758 0.26219 0.26370 0.26541 0.26659 + Alpha virt. eigenvalues -- 0.26876 0.27011 0.27263 0.27506 0.27635 + Alpha virt. eigenvalues -- 0.27825 0.28064 0.28194 0.28288 0.28554 + Alpha virt. eigenvalues -- 0.29012 0.29026 0.29140 0.29359 0.29655 + Alpha virt. eigenvalues -- 0.29811 0.29952 0.30193 0.30313 0.30488 + Alpha virt. eigenvalues -- 0.30775 0.30847 0.31023 0.31361 0.31369 + Alpha virt. eigenvalues -- 0.31446 0.31647 0.31747 0.32136 0.32460 + Alpha virt. eigenvalues -- 0.32753 0.33042 0.33162 0.33366 0.33420 + Alpha virt. eigenvalues -- 0.33546 0.33740 0.34075 0.34106 0.34350 + Alpha virt. eigenvalues -- 0.34925 0.35066 0.35123 0.35218 0.35446 + Alpha virt. eigenvalues -- 0.35598 0.35887 0.36072 0.36274 0.36334 + Alpha virt. eigenvalues -- 0.36533 0.36796 0.36999 0.37236 0.37316 + Alpha virt. eigenvalues -- 0.37653 0.37741 0.38019 0.38181 0.38437 + Alpha virt. eigenvalues -- 0.38696 0.38862 0.39135 0.39454 0.39821 + Alpha virt. eigenvalues -- 0.39958 0.40357 0.40731 0.40786 0.41139 + Alpha virt. eigenvalues -- 0.41224 0.41746 0.41893 0.42203 0.42319 + Alpha virt. eigenvalues -- 0.42983 0.43304 0.43579 0.44253 0.44489 + Alpha virt. eigenvalues -- 0.44568 0.44930 0.45506 0.46089 0.46380 + Alpha virt. eigenvalues -- 0.46551 0.46809 0.47103 0.47598 0.48041 + Alpha virt. eigenvalues -- 0.48318 0.48760 0.49106 0.49873 0.50155 + Alpha virt. eigenvalues -- 0.50814 0.51035 0.51330 0.52078 0.52464 + Alpha virt. eigenvalues -- 0.53344 0.53800 0.54149 0.55229 0.55458 + Alpha virt. eigenvalues -- 0.56415 0.57030 0.57151 0.58373 0.58809 + Alpha virt. eigenvalues -- 0.59357 0.60274 0.60387 0.60739 0.61317 + Alpha virt. eigenvalues -- 0.61627 0.62060 0.62378 0.62722 0.62953 + Alpha virt. eigenvalues -- 0.63475 0.63808 0.64035 0.64157 0.64704 + Alpha virt. eigenvalues -- 0.65176 0.65856 0.66133 0.66619 0.66713 + Alpha virt. eigenvalues -- 0.67016 0.67214 0.67617 0.68238 0.68702 + Alpha virt. eigenvalues -- 0.69052 0.69194 0.69617 0.70094 0.70303 + Alpha virt. eigenvalues -- 0.70905 0.71106 0.71811 0.72107 0.72241 + Alpha virt. eigenvalues -- 0.72718 0.72973 0.73394 0.73622 0.73843 + Alpha virt. eigenvalues -- 0.74381 0.75030 0.75232 0.75654 0.76001 + Alpha virt. eigenvalues -- 0.76500 0.76812 0.77114 0.77431 0.77504 + Alpha virt. eigenvalues -- 0.77907 0.78073 0.78174 0.78300 0.78444 + Alpha virt. eigenvalues -- 0.78935 0.79668 0.79809 0.80079 0.80589 + Alpha virt. eigenvalues -- 0.80622 0.80891 0.80957 0.81355 0.81627 + Alpha virt. eigenvalues -- 0.81702 0.82306 0.82366 0.82733 0.83190 + Alpha virt. eigenvalues -- 0.83375 0.83617 0.83942 0.83976 0.84177 + Alpha virt. eigenvalues -- 0.84481 0.84875 0.85282 0.85730 0.85983 + Alpha virt. eigenvalues -- 0.86652 0.87133 0.87374 0.87697 0.88150 + Alpha virt. eigenvalues -- 0.88611 0.89067 0.89164 0.89722 0.90072 + Alpha virt. eigenvalues -- 0.90533 0.91487 0.91958 0.92395 0.92607 + Alpha virt. eigenvalues -- 0.92729 0.92916 0.93432 0.94240 0.94494 + Alpha virt. eigenvalues -- 0.94592 0.95160 0.95248 0.95882 0.96276 + Alpha virt. eigenvalues -- 0.96595 0.97160 0.97628 0.97944 0.98455 + Alpha virt. eigenvalues -- 0.98996 0.99646 1.00061 1.00314 1.00897 + Alpha virt. eigenvalues -- 1.01544 1.01874 1.02165 1.02676 1.02816 + Alpha virt. eigenvalues -- 1.03288 1.03895 1.04686 1.04964 1.05296 + Alpha virt. eigenvalues -- 1.05771 1.06314 1.06789 1.07302 1.07490 + Alpha virt. eigenvalues -- 1.07794 1.07958 1.08893 1.09189 1.09566 + Alpha virt. eigenvalues -- 1.10503 1.10983 1.11386 1.11774 1.11885 + Alpha virt. eigenvalues -- 1.12130 1.13008 1.13137 1.13935 1.14287 + Alpha virt. eigenvalues -- 1.14712 1.14911 1.15705 1.16093 1.16168 + Alpha virt. eigenvalues -- 1.16849 1.17147 1.17915 1.18458 1.19256 + Alpha virt. eigenvalues -- 1.19665 1.19869 1.20284 1.20346 1.21132 + Alpha virt. eigenvalues -- 1.21499 1.21722 1.22085 1.22265 1.22898 + Alpha virt. eigenvalues -- 1.23586 1.24029 1.24565 1.25191 1.25831 + Alpha virt. eigenvalues -- 1.26827 1.27337 1.27711 1.29472 1.30073 + Alpha virt. eigenvalues -- 1.31260 1.31401 1.31456 1.32678 1.33597 + Alpha virt. eigenvalues -- 1.33874 1.35530 1.38076 1.38417 1.39829 + Alpha virt. eigenvalues -- 1.40669 1.41840 1.42286 1.43437 1.43946 + Alpha virt. eigenvalues -- 1.44851 1.45455 1.46714 1.46781 1.47963 + Alpha virt. eigenvalues -- 1.48224 1.49227 1.49819 1.51171 1.52423 + Alpha virt. eigenvalues -- 1.53666 1.55067 1.56483 1.57335 1.58364 + Alpha virt. eigenvalues -- 1.59269 1.59498 1.60195 1.60612 1.60845 + Alpha virt. eigenvalues -- 1.61751 1.61945 1.62418 1.63009 1.63287 + Alpha virt. eigenvalues -- 1.63823 1.64205 1.64465 1.65235 1.65439 + Alpha virt. eigenvalues -- 1.65764 1.66013 1.66201 1.67068 1.67446 + Alpha virt. eigenvalues -- 1.68360 1.68742 1.68903 1.69414 1.69830 + Alpha virt. eigenvalues -- 1.70284 1.70603 1.70759 1.71565 1.72451 + Alpha virt. eigenvalues -- 1.74029 1.74389 1.74584 1.75160 1.75720 + Alpha virt. eigenvalues -- 1.75901 1.76202 1.76644 1.77927 1.78017 + Alpha virt. eigenvalues -- 1.78539 1.78991 1.79493 1.80358 1.80831 + Alpha virt. eigenvalues -- 1.81272 1.81770 1.82239 1.83475 1.84069 + Alpha virt. eigenvalues -- 1.84661 1.85700 1.86301 1.86644 1.86929 + Alpha virt. eigenvalues -- 1.87774 1.88239 1.88405 1.88638 1.89185 + Alpha virt. eigenvalues -- 1.90001 1.90653 1.90715 1.91720 1.92322 + Alpha virt. eigenvalues -- 1.92670 1.93784 1.94513 1.95015 1.95412 + Alpha virt. eigenvalues -- 1.96044 1.96518 1.98003 1.99195 1.99567 + Alpha virt. eigenvalues -- 2.00049 2.00863 2.01747 2.01818 2.02199 + Alpha virt. eigenvalues -- 2.02790 2.02947 2.03327 2.03455 2.03840 + Alpha virt. eigenvalues -- 2.04547 2.04761 2.05365 2.05579 2.06106 + Alpha virt. eigenvalues -- 2.06438 2.06689 2.07028 2.07350 2.07930 + Alpha virt. eigenvalues -- 2.08178 2.09066 2.09435 2.09847 2.10024 + Alpha virt. eigenvalues -- 2.10593 2.10936 2.12061 2.12663 2.12952 + Alpha virt. eigenvalues -- 2.13469 2.13680 2.14697 2.16014 2.16518 + Alpha virt. eigenvalues -- 2.17091 2.17509 2.18418 2.18752 2.19170 + Alpha virt. eigenvalues -- 2.19721 2.20471 2.21424 2.21934 2.22766 + Alpha virt. eigenvalues -- 2.23936 2.25574 2.27011 2.27564 2.28500 + Alpha virt. eigenvalues -- 2.29669 2.31524 2.31814 2.33012 2.33584 + Alpha virt. eigenvalues -- 2.34437 2.34882 2.37435 2.38514 2.39367 + Alpha virt. eigenvalues -- 2.40982 2.42788 2.43077 2.45171 2.45524 + Alpha virt. eigenvalues -- 2.47031 2.47783 2.48352 2.48968 2.49604 + Alpha virt. eigenvalues -- 2.50806 2.51326 2.51753 2.54281 2.54988 + Alpha virt. eigenvalues -- 2.56266 2.56517 2.57304 2.58120 2.59209 + Alpha virt. eigenvalues -- 2.60549 2.60883 2.61478 2.62468 2.63216 + Alpha virt. eigenvalues -- 2.64059 2.68057 2.68866 2.69950 2.70335 + Alpha virt. eigenvalues -- 2.71442 2.72446 2.72827 2.73079 2.73763 + Alpha virt. eigenvalues -- 2.74567 2.74989 2.75300 2.76753 2.78050 + Alpha virt. eigenvalues -- 2.78518 2.80607 2.80845 2.81365 2.82855 + Alpha virt. eigenvalues -- 2.83082 2.83532 2.84301 2.84435 2.85138 + Alpha virt. eigenvalues -- 2.85545 2.85871 2.86434 2.86897 2.87764 + Alpha virt. eigenvalues -- 2.88404 2.88499 2.89319 2.89795 2.90207 + Alpha virt. eigenvalues -- 2.91120 2.91720 2.92261 2.92509 2.93187 + Alpha virt. eigenvalues -- 2.93300 2.94085 2.94654 2.95398 2.96166 + Alpha virt. eigenvalues -- 2.96740 2.97049 2.98439 2.98664 2.99349 + Alpha virt. eigenvalues -- 2.99578 3.00031 3.00397 3.00924 3.02223 + Alpha virt. eigenvalues -- 3.02868 3.03276 3.04011 3.04430 3.04930 + Alpha virt. eigenvalues -- 3.05186 3.05547 3.05682 3.06322 3.06607 + Alpha virt. eigenvalues -- 3.07371 3.08181 3.09091 3.09705 3.10023 + Alpha virt. eigenvalues -- 3.10309 3.12163 3.12462 3.15087 3.16540 + Alpha virt. eigenvalues -- 3.17930 3.20349 3.20725 3.21793 3.23047 + Alpha virt. eigenvalues -- 3.23401 3.24665 3.26160 3.27663 3.28395 + Alpha virt. eigenvalues -- 3.29125 3.30877 3.31030 3.32826 3.35187 + Alpha virt. eigenvalues -- 3.36200 3.37913 3.38318 3.38871 3.40749 + Alpha virt. eigenvalues -- 3.48499 3.48990 3.49499 3.50066 3.50642 + Alpha virt. eigenvalues -- 3.50808 3.52840 3.55100 3.56524 3.57224 + Alpha virt. eigenvalues -- 3.60935 3.63738 3.65080 3.66480 3.66689 + Alpha virt. eigenvalues -- 3.68181 3.68937 3.69984 3.71231 3.73414 + Alpha virt. eigenvalues -- 3.74147 3.74980 3.75664 3.77519 3.82304 + Alpha virt. eigenvalues -- 3.87389 3.90853 3.93206 3.93330 3.94504 + Alpha virt. eigenvalues -- 3.95116 3.96343 3.97268 3.99427 4.10016 + Alpha virt. eigenvalues -- 4.10621 4.11054 4.14216 4.14497 4.15080 + Alpha virt. eigenvalues -- 4.19393 4.21337 4.22597 4.25364 4.26178 + Alpha virt. eigenvalues -- 4.26683 4.27266 4.27657 4.28448 4.29422 + Alpha virt. eigenvalues -- 4.32860 4.36678 4.43684 4.43898 4.44294 + Alpha virt. eigenvalues -- 4.45668 4.55689 4.79761 4.95380 4.95472 + Alpha virt. eigenvalues -- 4.95673 4.95962 5.17229 5.21307 5.33047 + Alpha virt. eigenvalues -- 5.39271 5.76931 6.04371 6.23576 6.34786 + Alpha virt. eigenvalues -- 6.44734 8.16855 8.18202 17.57218 17.60585 + Alpha virt. eigenvalues -- 17.64196 17.70303 17.75453 17.76783 23.70482 + Alpha virt. eigenvalues -- 23.74158 23.74984 23.76497 23.86537 24.00455 + Alpha virt. eigenvalues -- 24.07261 24.09041 24.09580 24.10763 24.10902 + Alpha virt. eigenvalues -- 24.12038 24.12473 24.12797 24.12943 24.15442 + Alpha virt. eigenvalues -- 24.20409 24.20663 24.21159 24.21768 24.23693 + Alpha virt. eigenvalues -- 24.24144 24.24565 24.25605 24.32079 24.32955 + Alpha virt. eigenvalues -- 24.33429 24.34016 24.35136 28.21259 28.56989 + Alpha virt. eigenvalues -- 28.61519 28.66467 28.68556 28.70343 28.76826 + Alpha virt. eigenvalues -- 28.79746 28.88383 50.10539 50.23266 128.08494 + Alpha virt. eigenvalues -- 128.14741 128.20673 151.96003 189.43944 189.44925 + Alpha virt. eigenvalues -- 1902.37444 + Condensed to atoms (all electrons): + Mulliken charges: + 1 + 1 C -0.451243 + 2 C -0.508639 + 3 C -0.331026 + 4 C 0.020951 + 5 C 0.125493 + 6 C 0.446513 + 7 H 0.215148 + 8 H 0.205591 + 9 H 0.195681 + 10 H 0.239278 + 11 I 0.804486 + 12 C 0.134008 + 13 O -0.451473 + 14 O -0.454983 + 15 C -0.116386 + 16 C -0.066589 + 17 C 0.288812 + 18 C -0.408795 + 19 C -0.054398 + 20 C -0.413548 + 21 H 0.211245 + 22 C -0.407672 + 23 H 0.222368 + 24 C -0.204946 + 25 H 0.193315 + 26 H 0.195389 + 27 H 0.192737 + 28 C -0.270841 + 29 C 0.660586 + 30 C -0.519147 + 31 C -0.202605 + 32 C 0.391290 + 33 C -0.686070 + 34 H 0.208322 + 35 H 0.236027 + 36 H 0.187788 + 37 H 0.185484 + 38 S -0.174128 + 39 H 0.207949 + 40 C -0.597016 + 41 H 0.205082 + 42 H 0.176610 + 43 H 0.186868 + 44 S -0.843215 + 45 C 1.275430 + 46 C -0.769684 + 47 C -0.897718 + 48 C -0.586907 + 49 H 0.185076 + 50 C -0.641569 + 51 H 0.198007 + 52 C 0.826836 + 53 H 0.173537 + 54 H 0.168412 + 55 C -0.652122 + 56 H 0.195229 + 57 H 0.179321 + 58 H 0.171851 + Sum of Mulliken charges = -1.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.236095 + 2 C -0.303048 + 3 C -0.135345 + 4 C 0.020951 + 5 C 0.125493 + 6 C 0.685791 + 11 I 0.804486 + 12 C 0.134008 + 13 O -0.451473 + 14 O -0.454983 + 15 C 0.091563 + 16 C -0.066589 + 17 C 0.288812 + 18 C -0.197550 + 19 C 0.167969 + 20 C -0.220233 + 22 C -0.212283 + 24 C -0.012209 + 28 C -0.062519 + 29 C 0.660586 + 30 C -0.283120 + 31 C -0.014817 + 32 C 0.391290 + 33 C -0.500586 + 38 S -0.174128 + 40 C -0.028456 + 44 S -0.843215 + 45 C 1.275430 + 46 C -0.584608 + 47 C -0.699711 + 48 C -0.413370 + 50 C -0.473158 + 52 C 0.826836 + 55 C -0.105721 + Electronic spatial extent (au): = 18374.0983 + Charge= -1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -22.6674 Y= -7.0540 Z= 9.9454 Tot= 25.7387 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -278.2255 YY= -334.3672 ZZ= -228.1207 + XY= 5.0731 XZ= 18.4077 YZ= 7.3465 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.0123 YY= -54.1294 ZZ= 52.1171 + XY= 5.0731 XZ= 18.4077 YZ= 7.3465 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -448.6023 YYY= -221.8807 ZZZ= -14.2630 XYY= -277.9040 + XXY= 70.7592 XXZ= 59.6574 XZZ= -32.3585 YZZ= -62.6665 + YYZ= 94.2589 XYZ= -23.1903 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14298.4776 YYYY= -8201.8862 ZZZZ= -3961.4312 XXXY= 697.8947 + XXXZ= 80.8522 YYYX= -364.7848 YYYZ= 379.4710 ZZZX= -91.4533 + ZZZY= 56.8112 XXYY= -4280.1904 XXZZ= -2985.3124 YYZZ= -1931.9666 + XXYZ= -177.0269 YYXZ= 176.2022 ZZXY= -60.1644 + N-N= 5.055838336351D+03 E-N=-3.141414254905D+04 KE= 8.979000584740D+03 + 1\1\GINC-SHAS0122\FOpt\RwB97XD\Gen\C29H24I1O2S2(1-)\JVALEGRE@COLOSTATE + .EDU\17-Mar-2019\0\\# opt=(calcfc,maxcycles=200,maxstep=5) freq=norama + n wb97xd/gen scrf=(solvent=n,n-dimethylacetamide,smd) geom=connectivit + y\\Title Card Required\\-1,1\C,0.7664370774,-1.3156735689,1.9916102986 + \C,1.432443032,-2.4658025594,2.3985027516\C,1.9176508275,-3.357331727, + 1.452012596\C,1.7378887221,-3.125180776,0.088781912\C,1.0659796577,-1. + 9677857617,-0.2801025968\C,0.5802603748,-1.0541627442,0.639009231\H,0. + 3956864222,-0.6063266073,2.722911364\H,1.5809033951,-2.6625500419,3.45 + 41877089\H,2.4447219942,-4.2560823035,1.7501089608\H,0.0802578309,-0.1 + 468609124,0.3268604977\I,0.7947163146,-1.639542998,-2.3742060831\C,2.2 + 623235219,-4.1124545548,-0.9447801767\O,2.0066343572,-3.7947580135,-2. + 1480552143\O,2.8713249841,-5.1106216027,-0.5569055923\C,-0.1407818191, + 0.2358047628,-2.1122305887\C,-1.4317256187,0.4289342142,-1.8194331453\ + C,-1.9186870275,1.8117069001,-1.5797293309\C,-3.0725300937,2.296504917 + 4,-2.1997797088\C,-1.2067515948,2.6390913404,-0.7099211392\C,-3.495458 + 0119,3.5973910385,-1.9636521142\H,-3.6342879366,1.6576823645,-2.872467 + 7923\C,-1.6360809456,3.9394779644,-0.4713023534\H,-0.3223928982,2.2561 + 341503,-0.2116492437\C,-2.7801990717,4.4210322426,-1.0976086855\H,-4.3 + 869464787,3.9697933815,-2.4561516918\H,-1.0779119493,4.5729307881,0.20 + 93782031\H,-3.1174430513,5.4345628265,-0.909902924\C,-5.069583502,-0.2 + 436426092,-0.7426059896\C,-3.7139964179,-0.3481839465,-0.4530005625\C, + -3.2515609324,-0.0426892688,0.8268945735\C,-4.1439626049,0.3888399686, + 1.7962542112\C,-5.511287705,0.5007412215,1.5238417741\C,-5.9580855408, + 0.1684436269,0.2460674397\H,-5.4350822726,-0.4731351214,-1.7374694783\ + H,-2.1973323507,-0.1351793917,1.06292974\H,-3.7740618628,0.6347065717, + 2.7869914654\H,-7.0150198679,0.2440067914,0.0108986445\S,-2.5923475592 + ,-0.9174548183,-1.7209290828\H,0.5458728001,1.0654292138,-2.2748028886 + \C,-6.4628255299,0.9836582183,2.58367893\H,-6.325011864,2.0545313308,2 + .764852692\H,-7.5015968021,0.823438395,2.2879142548\H,-6.2894406265,0. + 4680358336,3.5320706584\S,2.6971333413,2.4631598,-2.657573436\C,3.0504 + 658369,1.6940997141,-1.1049212114\C,3.7984583976,0.5062864762,-1.01382 + 56644\C,2.6093462574,2.2417431963,0.1141510941\C,4.1115372365,-0.07191 + 13323,0.2122275418\H,4.1471841437,0.0323595763,-1.9262858262\C,2.92689 + 08615,1.6601208777,1.3369207104\H,2.0151694784,3.1504392851,0.09803249 + 45\C,3.6946721342,0.4967772759,1.4161341909\H,4.6929693851,-0.99056446 + 7,0.2295474979\H,2.5655145793,2.1236950383,2.2518259799\C,4.0672804834 + ,-0.1089976975,2.743718495\H,4.9748290311,0.3537549353,3.1484401805\H, + 3.2734279544,0.0306641261,3.4825722482\H,4.2587005033,-1.18100054,2.65 + 03271798\\Version=ES64L-G16RevB.01\State=1-A\HF=-8986.0638805\RMSD=3.0 + 08e-09\RMSF=1.406e-05\Dipole=-8.8059585,1.3733199,4.8075542\Quadrupole + =2.507066,-35.2557857,32.7487198,-8.1600903,20.4099579,12.2039116\PG=C + 01 [X(C29H24I1O2S2)]\\@ + + + I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, + BUT YOU ARE ABSOLUTELY RIGHT. + M.S.GORDON, IN A NDSU FACULTY MEETING + Job cpu time: 32 days 7 hours 46 minutes 45.8 seconds. + Elapsed time: 1 days 8 hours 32 minutes 34.2 seconds. + File lengths (MBytes): RWF= 6040 Int= 0 D2E= 0 Chk= 104 Scr= 16 + Normal termination of Gaussian 16 at Sun Mar 17 09:36:01 2019. + Link1: Proceeding to internal job step number 2. + ------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq + ------------------------------------------------------------------- + 1/6=200,8=5,10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=2,71=2,74=-58,82=7,116=1,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/6=200,8=5,10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + ------------------- + Title Card Required + ------------------- + Charge = -1 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + C,0,0.7664370774,-1.3156735689,1.9916102986 + C,0,1.432443032,-2.4658025594,2.3985027516 + C,0,1.9176508275,-3.357331727,1.452012596 + C,0,1.7378887221,-3.125180776,0.088781912 + C,0,1.0659796577,-1.9677857617,-0.2801025968 + C,0,0.5802603748,-1.0541627442,0.639009231 + H,0,0.3956864222,-0.6063266073,2.722911364 + H,0,1.5809033951,-2.6625500419,3.4541877089 + H,0,2.4447219942,-4.2560823035,1.7501089608 + H,0,0.0802578309,-0.1468609124,0.3268604977 + I,0,0.7947163146,-1.639542998,-2.3742060831 + C,0,2.2623235219,-4.1124545548,-0.9447801767 + O,0,2.0066343572,-3.7947580135,-2.1480552143 + O,0,2.8713249841,-5.1106216027,-0.5569055923 + C,0,-0.1407818191,0.2358047628,-2.1122305887 + C,0,-1.4317256187,0.4289342142,-1.8194331453 + C,0,-1.9186870275,1.8117069001,-1.5797293309 + C,0,-3.0725300937,2.2965049174,-2.1997797088 + C,0,-1.2067515948,2.6390913404,-0.7099211392 + C,0,-3.4954580119,3.5973910385,-1.9636521142 + H,0,-3.6342879366,1.6576823645,-2.8724677923 + C,0,-1.6360809456,3.9394779644,-0.4713023534 + H,0,-0.3223928982,2.2561341503,-0.2116492437 + C,0,-2.7801990717,4.4210322426,-1.0976086855 + H,0,-4.3869464787,3.9697933815,-2.4561516918 + H,0,-1.0779119493,4.5729307881,0.2093782031 + H,0,-3.1174430513,5.4345628265,-0.909902924 + C,0,-5.069583502,-0.2436426092,-0.7426059896 + C,0,-3.7139964179,-0.3481839465,-0.4530005625 + C,0,-3.2515609324,-0.0426892688,0.8268945735 + C,0,-4.1439626049,0.3888399686,1.7962542112 + C,0,-5.511287705,0.5007412215,1.5238417741 + C,0,-5.9580855408,0.1684436269,0.2460674397 + H,0,-5.4350822726,-0.4731351214,-1.7374694783 + H,0,-2.1973323507,-0.1351793917,1.06292974 + H,0,-3.7740618628,0.6347065717,2.7869914654 + H,0,-7.0150198679,0.2440067914,0.0108986445 + S,0,-2.5923475592,-0.9174548183,-1.7209290828 + H,0,0.5458728001,1.0654292138,-2.2748028886 + C,0,-6.4628255299,0.9836582183,2.58367893 + H,0,-6.325011864,2.0545313308,2.764852692 + H,0,-7.5015968021,0.823438395,2.2879142548 + H,0,-6.2894406265,0.4680358336,3.5320706584 + S,0,2.6971333413,2.4631598,-2.657573436 + C,0,3.0504658369,1.6940997141,-1.1049212114 + C,0,3.7984583976,0.5062864762,-1.0138256644 + C,0,2.6093462574,2.2417431963,0.1141510941 + C,0,4.1115372365,-0.0719113323,0.2122275418 + H,0,4.1471841437,0.0323595763,-1.9262858262 + C,0,2.9268908615,1.6601208777,1.3369207104 + H,0,2.0151694784,3.1504392851,0.0980324945 + C,0,3.6946721342,0.4967772759,1.4161341909 + H,0,4.6929693851,-0.990564467,0.2295474979 + H,0,2.5655145793,2.1236950383,2.2518259799 + C,0,4.0672804834,-0.1089976975,2.743718495 + H,0,4.9748290311,0.3537549353,3.1484401805 + H,0,3.2734279544,0.0306641261,3.4825722482 + H,0,4.2587005033,-1.18100054,2.6503271798 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3899 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.3902 calculate D2E/DX2 analytically ! + ! R3 R(1,7) 1.0842 calculate D2E/DX2 analytically ! + ! R4 R(2,3) 1.3878 calculate D2E/DX2 analytically ! + ! R5 R(2,8) 1.0841 calculate D2E/DX2 analytically ! + ! R6 R(3,4) 1.3945 calculate D2E/DX2 analytically ! + ! R7 R(3,9) 1.0837 calculate D2E/DX2 analytically ! + ! R8 R(4,5) 1.3882 calculate D2E/DX2 analytically ! + ! R9 R(4,12) 1.5225 calculate D2E/DX2 analytically ! + ! R10 R(5,6) 1.384 calculate D2E/DX2 analytically ! + ! R11 R(5,11) 2.137 calculate D2E/DX2 analytically ! + ! R12 R(6,10) 1.082 calculate D2E/DX2 analytically ! + ! R13 R(11,15) 2.112 calculate D2E/DX2 analytically ! + ! R14 R(11,44) 4.5312 calculate D2E/DX2 analytically ! + ! R15 R(12,13) 1.2705 calculate D2E/DX2 analytically ! + ! R16 R(12,14) 1.2319 calculate D2E/DX2 analytically ! + ! R17 R(15,16) 1.3377 calculate D2E/DX2 analytically ! + ! R18 R(15,39) 1.0891 calculate D2E/DX2 analytically ! + ! R19 R(16,17) 1.4855 calculate D2E/DX2 analytically ! + ! R20 R(16,38) 1.7803 calculate D2E/DX2 analytically ! + ! R21 R(17,18) 1.3967 calculate D2E/DX2 analytically ! + ! R22 R(17,19) 1.3957 calculate D2E/DX2 analytically ! + ! R23 R(18,20) 1.3881 calculate D2E/DX2 analytically ! + ! R24 R(18,21) 1.0845 calculate D2E/DX2 analytically ! + ! R25 R(19,22) 1.3901 calculate D2E/DX2 analytically ! + ! R26 R(19,23) 1.0849 calculate D2E/DX2 analytically ! + ! R27 R(20,24) 1.3928 calculate D2E/DX2 analytically ! + ! R28 R(20,25) 1.0844 calculate D2E/DX2 analytically ! + ! R29 R(22,24) 1.3904 calculate D2E/DX2 analytically ! + ! R30 R(22,26) 1.0845 calculate D2E/DX2 analytically ! + ! R31 R(24,27) 1.0845 calculate D2E/DX2 analytically ! + ! R32 R(28,29) 1.3901 calculate D2E/DX2 analytically ! + ! R33 R(28,33) 1.3917 calculate D2E/DX2 analytically ! + ! R34 R(28,34) 1.0844 calculate D2E/DX2 analytically ! + ! R35 R(29,30) 1.3947 calculate D2E/DX2 analytically ! + ! R36 R(29,38) 1.786 calculate D2E/DX2 analytically ! + ! R37 R(30,31) 1.3865 calculate D2E/DX2 analytically ! + ! R38 R(30,35) 1.0843 calculate D2E/DX2 analytically ! + ! R39 R(31,32) 1.3987 calculate D2E/DX2 analytically ! + ! R40 R(31,36) 1.0857 calculate D2E/DX2 analytically ! + ! R41 R(32,33) 1.3938 calculate D2E/DX2 analytically ! + ! R42 R(32,40) 1.504 calculate D2E/DX2 analytically ! + ! R43 R(33,37) 1.0854 calculate D2E/DX2 analytically ! + ! R44 R(40,41) 1.0948 calculate D2E/DX2 analytically ! + ! R45 R(40,42) 1.0919 calculate D2E/DX2 analytically ! + ! R46 R(40,43) 1.0933 calculate D2E/DX2 analytically ! + ! R47 R(44,45) 1.7683 calculate D2E/DX2 analytically ! + ! R48 R(45,46) 1.4067 calculate D2E/DX2 analytically ! + ! R49 R(45,47) 1.4074 calculate D2E/DX2 analytically ! + ! R50 R(46,48) 1.3912 calculate D2E/DX2 analytically ! + ! R51 R(46,49) 1.0857 calculate D2E/DX2 analytically ! + ! R52 R(47,50) 1.3908 calculate D2E/DX2 analytically ! + ! R53 R(47,51) 1.0858 calculate D2E/DX2 analytically ! + ! R54 R(48,52) 1.3952 calculate D2E/DX2 analytically ! + ! R55 R(48,53) 1.0873 calculate D2E/DX2 analytically ! + ! R56 R(50,52) 1.3961 calculate D2E/DX2 analytically ! + ! R57 R(50,54) 1.0874 calculate D2E/DX2 analytically ! + ! R58 R(52,55) 1.5061 calculate D2E/DX2 analytically ! + ! R59 R(55,56) 1.0962 calculate D2E/DX2 analytically ! + ! R60 R(55,57) 1.0934 calculate D2E/DX2 analytically ! + ! R61 R(55,58) 1.093 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 120.3088 calculate D2E/DX2 analytically ! + ! A2 A(2,1,7) 120.5166 calculate D2E/DX2 analytically ! + ! A3 A(6,1,7) 119.1711 calculate D2E/DX2 analytically ! + ! A4 A(1,2,3) 119.9624 calculate D2E/DX2 analytically ! + ! A5 A(1,2,8) 120.0576 calculate D2E/DX2 analytically ! + ! A6 A(3,2,8) 119.9778 calculate D2E/DX2 analytically ! + ! A7 A(2,3,4) 120.9767 calculate D2E/DX2 analytically ! + ! A8 A(2,3,9) 121.0104 calculate D2E/DX2 analytically ! + ! A9 A(4,3,9) 118.0126 calculate D2E/DX2 analytically ! + ! A10 A(3,4,5) 117.4493 calculate D2E/DX2 analytically ! + ! A11 A(3,4,12) 120.7495 calculate D2E/DX2 analytically ! + ! A12 A(5,4,12) 121.8012 calculate D2E/DX2 analytically ! + ! A13 A(4,5,6) 122.9415 calculate D2E/DX2 analytically ! + ! A14 A(4,5,11) 116.7375 calculate D2E/DX2 analytically ! + ! A15 A(6,5,11) 120.3207 calculate D2E/DX2 analytically ! + ! A16 A(1,6,5) 118.3578 calculate D2E/DX2 analytically ! + ! A17 A(1,6,10) 120.0227 calculate D2E/DX2 analytically ! + ! A18 A(5,6,10) 121.6122 calculate D2E/DX2 analytically ! + ! A19 A(5,11,15) 94.075 calculate D2E/DX2 analytically ! + ! A20 A(5,11,44) 98.4569 calculate D2E/DX2 analytically ! + ! A21 A(15,11,44) 52.393 calculate D2E/DX2 analytically ! + ! A22 A(4,12,13) 114.297 calculate D2E/DX2 analytically ! + ! A23 A(4,12,14) 118.8128 calculate D2E/DX2 analytically ! + ! A24 A(13,12,14) 126.8901 calculate D2E/DX2 analytically ! + ! A25 A(11,15,16) 125.6462 calculate D2E/DX2 analytically ! + ! A26 A(11,15,39) 112.2468 calculate D2E/DX2 analytically ! + ! A27 A(16,15,39) 122.0802 calculate D2E/DX2 analytically ! + ! A28 A(15,16,17) 119.0814 calculate D2E/DX2 analytically ! + ! A29 A(15,16,38) 122.1435 calculate D2E/DX2 analytically ! + ! A30 A(17,16,38) 118.773 calculate D2E/DX2 analytically ! + ! A31 A(16,17,18) 121.4848 calculate D2E/DX2 analytically ! + ! A32 A(16,17,19) 119.0236 calculate D2E/DX2 analytically ! + ! A33 A(18,17,19) 119.4911 calculate D2E/DX2 analytically ! + ! A34 A(17,18,20) 120.0964 calculate D2E/DX2 analytically ! + ! A35 A(17,18,21) 119.9212 calculate D2E/DX2 analytically ! + ! A36 A(20,18,21) 119.9808 calculate D2E/DX2 analytically ! + ! A37 A(17,19,22) 120.2651 calculate D2E/DX2 analytically ! + ! A38 A(17,19,23) 119.5228 calculate D2E/DX2 analytically ! + ! A39 A(22,19,23) 120.2079 calculate D2E/DX2 analytically ! + ! A40 A(18,20,24) 120.2305 calculate D2E/DX2 analytically ! + ! A41 A(18,20,25) 119.672 calculate D2E/DX2 analytically ! + ! A42 A(24,20,25) 120.0975 calculate D2E/DX2 analytically ! + ! A43 A(19,22,24) 120.0549 calculate D2E/DX2 analytically ! + ! A44 A(19,22,26) 119.6827 calculate D2E/DX2 analytically ! + ! A45 A(24,22,26) 120.2614 calculate D2E/DX2 analytically ! + ! A46 A(20,24,22) 119.8576 calculate D2E/DX2 analytically ! + ! A47 A(20,24,27) 120.0367 calculate D2E/DX2 analytically ! + ! A48 A(22,24,27) 120.1053 calculate D2E/DX2 analytically ! + ! A49 A(29,28,33) 119.792 calculate D2E/DX2 analytically ! + ! A50 A(29,28,34) 120.2568 calculate D2E/DX2 analytically ! + ! A51 A(33,28,34) 119.9488 calculate D2E/DX2 analytically ! + ! A52 A(28,29,30) 119.8695 calculate D2E/DX2 analytically ! + ! A53 A(28,29,38) 119.2416 calculate D2E/DX2 analytically ! + ! A54 A(30,29,38) 120.8677 calculate D2E/DX2 analytically ! + ! A55 A(29,30,31) 119.7593 calculate D2E/DX2 analytically ! + ! A56 A(29,30,35) 120.2283 calculate D2E/DX2 analytically ! + ! A57 A(31,30,35) 120.0111 calculate D2E/DX2 analytically ! + ! A58 A(30,31,32) 121.1953 calculate D2E/DX2 analytically ! + ! A59 A(30,31,36) 119.2867 calculate D2E/DX2 analytically ! + ! A60 A(32,31,36) 119.5153 calculate D2E/DX2 analytically ! + ! A61 A(31,32,33) 118.2189 calculate D2E/DX2 analytically ! + ! A62 A(31,32,40) 120.4606 calculate D2E/DX2 analytically ! + ! A63 A(33,32,40) 121.3164 calculate D2E/DX2 analytically ! + ! A64 A(28,33,32) 121.1454 calculate D2E/DX2 analytically ! + ! A65 A(28,33,37) 119.2345 calculate D2E/DX2 analytically ! + ! A66 A(32,33,37) 119.615 calculate D2E/DX2 analytically ! + ! A67 A(16,38,29) 101.9846 calculate D2E/DX2 analytically ! + ! A68 A(32,40,41) 110.5518 calculate D2E/DX2 analytically ! + ! A69 A(32,40,42) 111.3407 calculate D2E/DX2 analytically ! + ! A70 A(32,40,43) 111.0703 calculate D2E/DX2 analytically ! + ! A71 A(41,40,42) 107.9457 calculate D2E/DX2 analytically ! + ! A72 A(41,40,43) 107.3249 calculate D2E/DX2 analytically ! + ! A73 A(42,40,43) 108.4596 calculate D2E/DX2 analytically ! + ! A74 A(11,44,45) 68.6048 calculate D2E/DX2 analytically ! + ! A75 A(44,45,46) 122.0294 calculate D2E/DX2 analytically ! + ! A76 A(44,45,47) 121.9177 calculate D2E/DX2 analytically ! + ! A77 A(46,45,47) 116.0507 calculate D2E/DX2 analytically ! + ! A78 A(45,46,48) 121.8486 calculate D2E/DX2 analytically ! + ! A79 A(45,46,49) 119.0101 calculate D2E/DX2 analytically ! + ! A80 A(48,46,49) 119.1396 calculate D2E/DX2 analytically ! + ! A81 A(45,47,50) 121.8215 calculate D2E/DX2 analytically ! + ! A82 A(45,47,51) 118.9671 calculate D2E/DX2 analytically ! + ! A83 A(50,47,51) 119.2069 calculate D2E/DX2 analytically ! + ! A84 A(46,48,52) 121.5877 calculate D2E/DX2 analytically ! + ! A85 A(46,48,53) 119.0453 calculate D2E/DX2 analytically ! + ! A86 A(52,48,53) 119.3668 calculate D2E/DX2 analytically ! + ! A87 A(47,50,52) 121.5955 calculate D2E/DX2 analytically ! + ! A88 A(47,50,54) 119.0481 calculate D2E/DX2 analytically ! + ! A89 A(52,50,54) 119.3563 calculate D2E/DX2 analytically ! + ! A90 A(48,52,50) 117.065 calculate D2E/DX2 analytically ! + ! A91 A(48,52,55) 121.5175 calculate D2E/DX2 analytically ! + ! A92 A(50,52,55) 121.4148 calculate D2E/DX2 analytically ! + ! A93 A(52,55,56) 111.1303 calculate D2E/DX2 analytically ! + ! A94 A(52,55,57) 111.3854 calculate D2E/DX2 analytically ! + ! A95 A(52,55,58) 111.2549 calculate D2E/DX2 analytically ! + ! A96 A(56,55,57) 107.3185 calculate D2E/DX2 analytically ! + ! A97 A(56,55,58) 107.4941 calculate D2E/DX2 analytically ! + ! A98 A(57,55,58) 108.0695 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) 0.155 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,8) 179.6105 calculate D2E/DX2 analytically ! + ! D3 D(7,1,2,3) -179.156 calculate D2E/DX2 analytically ! + ! D4 D(7,1,2,8) 0.2996 calculate D2E/DX2 analytically ! + ! D5 D(2,1,6,5) 0.3711 calculate D2E/DX2 analytically ! + ! D6 D(2,1,6,10) -178.6637 calculate D2E/DX2 analytically ! + ! D7 D(7,1,6,5) 179.6913 calculate D2E/DX2 analytically ! + ! D8 D(7,1,6,10) 0.6565 calculate D2E/DX2 analytically ! + ! D9 D(1,2,3,4) -0.5746 calculate D2E/DX2 analytically ! + ! D10 D(1,2,3,9) 179.6186 calculate D2E/DX2 analytically ! + ! D11 D(8,2,3,4) 179.9693 calculate D2E/DX2 analytically ! + ! D12 D(8,2,3,9) 0.1626 calculate D2E/DX2 analytically ! + ! D13 D(2,3,4,5) 0.4429 calculate D2E/DX2 analytically ! + ! D14 D(2,3,4,12) -179.4938 calculate D2E/DX2 analytically ! + ! D15 D(9,3,4,5) -179.7447 calculate D2E/DX2 analytically ! + ! D16 D(9,3,4,12) 0.3186 calculate D2E/DX2 analytically ! + ! D17 D(3,4,5,6) 0.1044 calculate D2E/DX2 analytically ! + ! D18 D(3,4,5,11) -179.7058 calculate D2E/DX2 analytically ! + ! D19 D(12,4,5,6) -179.9596 calculate D2E/DX2 analytically ! + ! D20 D(12,4,5,11) 0.2301 calculate D2E/DX2 analytically ! + ! D21 D(3,4,12,13) 178.5825 calculate D2E/DX2 analytically ! + ! D22 D(3,4,12,14) -1.3117 calculate D2E/DX2 analytically ! + ! D23 D(5,4,12,13) -1.3514 calculate D2E/DX2 analytically ! + ! D24 D(5,4,12,14) 178.7544 calculate D2E/DX2 analytically ! + ! D25 D(4,5,6,1) -0.5081 calculate D2E/DX2 analytically ! + ! D26 D(4,5,6,10) 178.5106 calculate D2E/DX2 analytically ! + ! D27 D(11,5,6,1) 179.2956 calculate D2E/DX2 analytically ! + ! D28 D(11,5,6,10) -1.6857 calculate D2E/DX2 analytically ! + ! D29 D(4,5,11,15) -177.2018 calculate D2E/DX2 analytically ! + ! D30 D(4,5,11,44) -124.6411 calculate D2E/DX2 analytically ! + ! D31 D(6,5,11,15) 2.9827 calculate D2E/DX2 analytically ! + ! D32 D(6,5,11,44) 55.5434 calculate D2E/DX2 analytically ! + ! D33 D(5,11,15,16) -82.1132 calculate D2E/DX2 analytically ! + ! D34 D(5,11,15,39) 99.7498 calculate D2E/DX2 analytically ! + ! D35 D(44,11,15,16) -179.6538 calculate D2E/DX2 analytically ! + ! D36 D(44,11,15,39) 2.2091 calculate D2E/DX2 analytically ! + ! D37 D(5,11,44,45) 12.5561 calculate D2E/DX2 analytically ! + ! D38 D(15,11,44,45) 101.1899 calculate D2E/DX2 analytically ! + ! D39 D(11,15,16,17) 176.0492 calculate D2E/DX2 analytically ! + ! D40 D(11,15,16,38) -4.4966 calculate D2E/DX2 analytically ! + ! D41 D(39,15,16,17) -5.9859 calculate D2E/DX2 analytically ! + ! D42 D(39,15,16,38) 173.4683 calculate D2E/DX2 analytically ! + ! D43 D(15,16,17,18) 131.7537 calculate D2E/DX2 analytically ! + ! D44 D(15,16,17,19) -48.5287 calculate D2E/DX2 analytically ! + ! D45 D(38,16,17,18) -47.7191 calculate D2E/DX2 analytically ! + ! D46 D(38,16,17,19) 131.9986 calculate D2E/DX2 analytically ! + ! D47 D(15,16,38,29) 147.2975 calculate D2E/DX2 analytically ! + ! D48 D(17,16,38,29) -33.2467 calculate D2E/DX2 analytically ! + ! D49 D(16,17,18,20) -179.4653 calculate D2E/DX2 analytically ! + ! D50 D(16,17,18,21) 0.0699 calculate D2E/DX2 analytically ! + ! D51 D(19,17,18,20) 0.8184 calculate D2E/DX2 analytically ! + ! D52 D(19,17,18,21) -179.6464 calculate D2E/DX2 analytically ! + ! D53 D(16,17,19,22) 179.7253 calculate D2E/DX2 analytically ! + ! D54 D(16,17,19,23) -1.0234 calculate D2E/DX2 analytically ! + ! D55 D(18,17,19,22) -0.5514 calculate D2E/DX2 analytically ! + ! D56 D(18,17,19,23) 178.6999 calculate D2E/DX2 analytically ! + ! D57 D(17,18,20,24) -0.6576 calculate D2E/DX2 analytically ! + ! D58 D(17,18,20,25) 179.4109 calculate D2E/DX2 analytically ! + ! D59 D(21,18,20,24) 179.8075 calculate D2E/DX2 analytically ! + ! D60 D(21,18,20,25) -0.124 calculate D2E/DX2 analytically ! + ! D61 D(17,19,22,24) 0.1214 calculate D2E/DX2 analytically ! + ! D62 D(17,19,22,26) 179.7584 calculate D2E/DX2 analytically ! + ! D63 D(23,19,22,24) -179.1247 calculate D2E/DX2 analytically ! + ! D64 D(23,19,22,26) 0.5123 calculate D2E/DX2 analytically ! + ! D65 D(18,20,24,22) 0.223 calculate D2E/DX2 analytically ! + ! D66 D(18,20,24,27) -179.5619 calculate D2E/DX2 analytically ! + ! D67 D(25,20,24,22) -179.8458 calculate D2E/DX2 analytically ! + ! D68 D(25,20,24,27) 0.3693 calculate D2E/DX2 analytically ! + ! D69 D(19,22,24,20) 0.0457 calculate D2E/DX2 analytically ! + ! D70 D(19,22,24,27) 179.8304 calculate D2E/DX2 analytically ! + ! D71 D(26,22,24,20) -179.5893 calculate D2E/DX2 analytically ! + ! D72 D(26,22,24,27) 0.1955 calculate D2E/DX2 analytically ! + ! D73 D(33,28,29,30) 0.1429 calculate D2E/DX2 analytically ! + ! D74 D(33,28,29,38) 178.486 calculate D2E/DX2 analytically ! + ! D75 D(34,28,29,30) 179.5847 calculate D2E/DX2 analytically ! + ! D76 D(34,28,29,38) -2.0722 calculate D2E/DX2 analytically ! + ! D77 D(29,28,33,32) 1.0088 calculate D2E/DX2 analytically ! + ! D78 D(29,28,33,37) -179.8149 calculate D2E/DX2 analytically ! + ! D79 D(34,28,33,32) -178.4348 calculate D2E/DX2 analytically ! + ! D80 D(34,28,33,37) 0.7415 calculate D2E/DX2 analytically ! + ! D81 D(28,29,30,31) -1.2532 calculate D2E/DX2 analytically ! + ! D82 D(28,29,30,35) 179.1664 calculate D2E/DX2 analytically ! + ! D83 D(38,29,30,31) -179.5689 calculate D2E/DX2 analytically ! + ! D84 D(38,29,30,35) 0.8508 calculate D2E/DX2 analytically ! + ! D85 D(28,29,38,16) 123.0815 calculate D2E/DX2 analytically ! + ! D86 D(30,29,38,16) -58.5925 calculate D2E/DX2 analytically ! + ! D87 D(29,30,31,32) 1.2461 calculate D2E/DX2 analytically ! + ! D88 D(29,30,31,36) -179.3515 calculate D2E/DX2 analytically ! + ! D89 D(35,30,31,32) -179.1726 calculate D2E/DX2 analytically ! + ! D90 D(35,30,31,36) 0.2298 calculate D2E/DX2 analytically ! + ! D91 D(30,31,32,33) -0.1162 calculate D2E/DX2 analytically ! + ! D92 D(30,31,32,40) -179.3902 calculate D2E/DX2 analytically ! + ! D93 D(36,31,32,33) -179.5173 calculate D2E/DX2 analytically ! + ! D94 D(36,31,32,40) 1.2087 calculate D2E/DX2 analytically ! + ! D95 D(31,32,33,28) -1.0166 calculate D2E/DX2 analytically ! + ! D96 D(31,32,33,37) 179.8102 calculate D2E/DX2 analytically ! + ! D97 D(40,32,33,28) 178.2509 calculate D2E/DX2 analytically ! + ! D98 D(40,32,33,37) -0.9223 calculate D2E/DX2 analytically ! + ! D99 D(31,32,40,41) 71.5826 calculate D2E/DX2 analytically ! + ! D100 D(31,32,40,42) -168.433 calculate D2E/DX2 analytically ! + ! D101 D(31,32,40,43) -47.447 calculate D2E/DX2 analytically ! + ! D102 D(33,32,40,41) -107.6686 calculate D2E/DX2 analytically ! + ! D103 D(33,32,40,42) 12.3158 calculate D2E/DX2 analytically ! + ! D104 D(33,32,40,43) 133.3018 calculate D2E/DX2 analytically ! + ! D105 D(11,44,45,46) 63.5256 calculate D2E/DX2 analytically ! + ! D106 D(11,44,45,47) -117.052 calculate D2E/DX2 analytically ! + ! D107 D(44,45,46,48) 177.8546 calculate D2E/DX2 analytically ! + ! D108 D(44,45,46,49) -1.6708 calculate D2E/DX2 analytically ! + ! D109 D(47,45,46,48) -1.5998 calculate D2E/DX2 analytically ! + ! D110 D(47,45,46,49) 178.8748 calculate D2E/DX2 analytically ! + ! D111 D(44,45,47,50) -177.7719 calculate D2E/DX2 analytically ! + ! D112 D(44,45,47,51) 1.4523 calculate D2E/DX2 analytically ! + ! D113 D(46,45,47,50) 1.6831 calculate D2E/DX2 analytically ! + ! D114 D(46,45,47,51) -179.0927 calculate D2E/DX2 analytically ! + ! D115 D(45,46,48,52) 0.1987 calculate D2E/DX2 analytically ! + ! D116 D(45,46,48,53) -179.9674 calculate D2E/DX2 analytically ! + ! D117 D(49,46,48,52) 179.7235 calculate D2E/DX2 analytically ! + ! D118 D(49,46,48,53) -0.4426 calculate D2E/DX2 analytically ! + ! D119 D(45,47,50,52) -0.3697 calculate D2E/DX2 analytically ! + ! D120 D(45,47,50,54) 179.7497 calculate D2E/DX2 analytically ! + ! D121 D(51,47,50,52) -179.5921 calculate D2E/DX2 analytically ! + ! D122 D(51,47,50,54) 0.5273 calculate D2E/DX2 analytically ! + ! D123 D(46,48,52,50) 1.1624 calculate D2E/DX2 analytically ! + ! D124 D(46,48,52,55) -178.2494 calculate D2E/DX2 analytically ! + ! D125 D(53,48,52,50) -178.671 calculate D2E/DX2 analytically ! + ! D126 D(53,48,52,55) 1.9172 calculate D2E/DX2 analytically ! + ! D127 D(47,50,52,48) -1.0787 calculate D2E/DX2 analytically ! + ! D128 D(47,50,52,55) 178.3338 calculate D2E/DX2 analytically ! + ! D129 D(54,50,52,48) 178.8016 calculate D2E/DX2 analytically ! + ! D130 D(54,50,52,55) -1.786 calculate D2E/DX2 analytically ! + ! D131 D(48,52,55,56) 93.9549 calculate D2E/DX2 analytically ! + ! D132 D(48,52,55,57) -146.4359 calculate D2E/DX2 analytically ! + ! D133 D(48,52,55,58) -25.7892 calculate D2E/DX2 analytically ! + ! D134 D(50,52,55,56) -85.4314 calculate D2E/DX2 analytically ! + ! D135 D(50,52,55,57) 34.1779 calculate D2E/DX2 analytically ! + ! D136 D(50,52,55,58) 154.8245 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Stoichiometry C29H24IO2S2(1-) + Framework group C1[X(C29H24IO2S2)] + Deg. of freedom 168 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.095856 -1.192801 2.476956 + 2 6 0 2.120753 -2.081443 2.779983 + 3 6 0 2.951431 -2.551151 1.772292 + 4 6 0 2.768542 -2.154267 0.448041 + 5 6 0 1.733509 -1.268023 0.182747 + 6 6 0 0.895529 -0.773273 1.166825 + 7 1 0 0.450226 -0.809619 3.259110 + 8 1 0 2.277281 -2.401012 3.803992 + 9 1 0 3.759488 -3.239566 1.990348 + 10 1 0 0.110086 -0.064766 0.939376 + 11 53 0 1.467662 -0.682586 -1.855189 + 12 6 0 3.675746 -2.681694 -0.655042 + 13 8 0 3.382379 -2.262878 -1.818102 + 14 8 0 4.592151 -3.448157 -0.354370 + 15 6 0 -0.111754 0.651446 -1.423309 + 16 6 0 -1.394852 0.312264 -1.255440 + 17 6 0 -2.373914 1.360087 -0.867940 + 18 6 0 -3.591727 1.503645 -1.536645 + 19 6 0 -2.067619 2.214029 0.192697 + 20 6 0 -4.480748 2.500091 -1.157613 + 21 1 0 -3.839345 0.840193 -2.358042 + 22 6 0 -2.962514 3.207269 0.573363 + 23 1 0 -1.131172 2.089372 0.726128 + 24 6 0 -4.169785 3.352484 -0.100853 + 25 1 0 -5.420163 2.611476 -1.687787 + 26 1 0 -2.716630 3.863060 1.401385 + 27 1 0 -4.869790 4.125368 0.197232 + 28 6 0 -4.569879 -1.803579 -0.718466 + 29 6 0 -3.289917 -1.466391 -0.293710 + 30 6 0 -3.041310 -1.254517 1.062243 + 31 6 0 -4.078906 -1.356062 1.976212 + 32 6 0 -5.373372 -1.693854 1.568093 + 33 6 0 -5.597608 -1.925053 0.211987 + 34 1 0 -4.771695 -1.963140 -1.771946 + 35 1 0 -2.042279 -1.004507 1.401503 + 36 1 0 -3.878904 -1.179179 3.028614 + 37 1 0 -6.592879 -2.191689 -0.129283 + 38 16 0 -1.973198 -1.354336 -1.495169 + 39 1 0 0.223454 1.686755 -1.378903 + 40 6 0 -6.489576 -1.786049 2.571826 + 41 1 0 -6.770501 -0.789243 2.926854 + 42 1 0 -7.376987 -2.251000 2.137644 + 43 1 0 -6.185537 -2.369068 3.445338 + 44 16 0 1.715086 3.807207 -1.296443 + 45 6 0 2.249212 2.946366 0.152932 + 46 6 0 3.380381 2.110222 0.149658 + 47 6 0 1.573558 3.067278 1.381552 + 48 6 0 3.822872 1.469302 1.302464 + 49 1 0 3.927160 1.967751 -0.777453 + 50 6 0 2.021632 2.425421 2.531133 + 51 1 0 0.685100 3.689301 1.434127 + 52 6 0 3.162623 1.620940 2.522157 + 53 1 0 4.703173 0.833376 1.248101 + 54 1 0 1.466867 2.553434 3.457629 + 55 6 0 3.665318 0.957576 3.777357 + 56 1 0 4.312746 1.632622 4.348964 + 57 1 0 2.839718 0.666172 4.432399 + 58 1 0 4.247166 0.061693 3.546273 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1265383 0.0719515 0.0651448 + Basis read from chk: "Aro_anti_DATS_NH_TS_opt.chk" (5D, 7F) + There are 986 symmetry adapted cartesian basis functions of A symmetry. + There are 948 symmetry adapted basis functions of A symmetry. + 948 basis functions, 1501 primitive gaussians, 986 cartesian basis functions + 150 alpha electrons 150 beta electrons + nuclear repulsion energy 5055.9039159751 Hartrees. + NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 5055.8474333483 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 58. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 5055.8383363511 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 948 RedAO= T EigKep= 1.23D-06 NBF= 948 + NBsUse= 941 1.00D-06 EigRej= 9.96D-07 NBFU= 941 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 72560172. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 408. + Iteration 1 A*A^-1 deviation from orthogonality is 6.20D-15 for 4904 54. + Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 408. + Iteration 1 A^-1*A deviation from orthogonality is 7.12D-15 for 1388 1356. + Error on total polarization charges = 0.06421 + SCF Done: E(RwB97XD) = -8986.06388046 A.U. after 2 cycles + NFock= 2 Conv=0.52D-09 -V/T= 2.0008 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.71 + (included in total energy above) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 941 + NBasis= 948 NAE= 150 NBE= 150 NFC= 0 NFV= 0 + NROrb= 941 NOA= 150 NOB= 150 NVA= 791 NVB= 791 + + **** Warning!!: The largest alpha MO coefficient is 0.11881772D+03 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 59 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.7810, EpsInf= 2.0678) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=11111111111111111111111111111111111111111111111111 + IDoAtm=11111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.7810, EpsInf= 2.0678) + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Defaulting to unpruned grid for atomic number 53. + CalDSu exits because no D1Ps are significant. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 174 vectors produced by pass 0 Test12= 1.19D-13 1.00D-09 XBig12= 2.60D+02 3.83D+00. + AX will form 174 AO Fock derivatives at one time. + 174 vectors produced by pass 1 Test12= 1.19D-13 1.00D-09 XBig12= 2.38D+01 6.39D-01. + 174 vectors produced by pass 2 Test12= 1.19D-13 1.00D-09 XBig12= 9.21D-01 1.21D-01. + 174 vectors produced by pass 3 Test12= 1.19D-13 1.00D-09 XBig12= 2.00D-02 1.64D-02. + 174 vectors produced by pass 4 Test12= 1.19D-13 1.00D-09 XBig12= 3.74D-04 1.53D-03. + 174 vectors produced by pass 5 Test12= 1.19D-13 1.00D-09 XBig12= 4.83D-06 1.47D-04. + 174 vectors produced by pass 6 Test12= 1.19D-13 1.00D-09 XBig12= 4.43D-08 1.04D-05. + 113 vectors produced by pass 7 Test12= 1.19D-13 1.00D-09 XBig12= 3.41D-10 9.44D-07. + 7 vectors produced by pass 8 Test12= 1.19D-13 1.00D-09 XBig12= 2.53D-12 8.41D-08. + 3 vectors produced by pass 9 Test12= 1.19D-13 1.00D-09 XBig12= 1.83D-14 7.36D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 + Solved reduced A of dimension 1341 with 177 vectors. + Isotropic polarizability for W= 0.000000 652.68 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- **********-176.59146-165.96033-165.95947-165.95794 + Alpha occ. eigenvalues -- -89.03505 -88.91954 -36.01364 -31.49475 -31.49199 + Alpha occ. eigenvalues -- -31.48751 -23.13831 -23.13812 -23.13489 -23.13296 + Alpha occ. eigenvalues -- -23.13237 -19.20695 -19.19036 -10.38071 -10.35048 + Alpha occ. eigenvalues -- -10.34524 -10.32387 -10.31615 -10.30976 -10.30559 + Alpha occ. eigenvalues -- -10.30213 -10.30185 -10.29748 -10.29533 -10.29518 + Alpha occ. eigenvalues -- -10.29516 -10.29467 -10.29328 -10.29327 -10.29250 + Alpha occ. eigenvalues -- -10.29070 -10.29001 -10.28949 -10.28825 -10.28802 + Alpha occ. eigenvalues -- -10.27783 -10.27150 -10.27125 -10.27071 -10.26698 + Alpha occ. eigenvalues -- -10.26629 -10.26434 -8.07576 -7.96035 -6.52053 + Alpha occ. eigenvalues -- -6.02503 -6.02089 -6.01504 -5.91013 -5.90301 + Alpha occ. eigenvalues -- -5.90203 -4.92474 -4.91905 -4.90817 -2.17999 + Alpha occ. eigenvalues -- -2.17972 -2.16992 -2.16508 -2.16323 -1.14512 + Alpha occ. eigenvalues -- -1.05589 -0.98655 -0.97899 -0.97170 -0.94769 + Alpha occ. eigenvalues -- -0.93709 -0.89365 -0.87643 -0.86566 -0.86464 + Alpha occ. eigenvalues -- -0.85419 -0.85276 -0.84679 -0.83069 -0.82962 + Alpha occ. eigenvalues -- -0.78966 -0.78479 -0.76190 -0.72431 -0.71555 + Alpha occ. eigenvalues -- -0.71027 -0.70788 -0.70384 -0.69245 -0.68420 + Alpha occ. eigenvalues -- -0.67755 -0.64448 -0.64290 -0.63919 -0.61669 + Alpha occ. eigenvalues -- -0.59202 -0.57468 -0.56314 -0.56034 -0.56006 + Alpha occ. eigenvalues -- -0.55442 -0.55323 -0.54798 -0.53935 -0.53717 + Alpha occ. eigenvalues -- -0.53164 -0.52666 -0.51917 -0.51581 -0.51452 + Alpha occ. eigenvalues -- -0.51055 -0.50854 -0.50623 -0.50461 -0.49693 + Alpha occ. eigenvalues -- -0.49227 -0.48534 -0.48247 -0.46725 -0.46379 + Alpha occ. eigenvalues -- -0.45696 -0.45530 -0.45179 -0.44973 -0.44814 + Alpha occ. eigenvalues -- -0.44385 -0.43885 -0.43348 -0.42629 -0.42547 + Alpha occ. eigenvalues -- -0.42340 -0.41362 -0.40213 -0.39972 -0.38986 + Alpha occ. eigenvalues -- -0.37935 -0.35188 -0.34782 -0.34487 -0.34200 + Alpha occ. eigenvalues -- -0.34027 -0.33349 -0.33236 -0.32707 -0.32572 + Alpha occ. eigenvalues -- -0.32107 -0.31837 -0.30034 -0.25782 -0.23726 + Alpha virt. eigenvalues -- 0.00024 0.02575 0.03002 0.03947 0.04309 + Alpha virt. eigenvalues -- 0.04716 0.05670 0.05995 0.06318 0.06464 + Alpha virt. eigenvalues -- 0.06903 0.06922 0.06972 0.07708 0.07913 + Alpha virt. eigenvalues -- 0.08105 0.08226 0.08554 0.08712 0.09274 + Alpha virt. eigenvalues -- 0.09609 0.09665 0.10124 0.10359 0.10491 + Alpha virt. eigenvalues -- 0.10833 0.11064 0.11284 0.11550 0.11671 + Alpha virt. eigenvalues -- 0.11729 0.12152 0.12497 0.12624 0.13093 + Alpha virt. eigenvalues -- 0.13258 0.13477 0.13653 0.14088 0.14254 + Alpha virt. eigenvalues -- 0.14593 0.14800 0.14875 0.15246 0.15602 + Alpha virt. eigenvalues -- 0.15900 0.16158 0.16358 0.16739 0.16972 + Alpha virt. eigenvalues -- 0.17388 0.17453 0.17675 0.17970 0.18026 + Alpha virt. eigenvalues -- 0.18147 0.18612 0.18960 0.19058 0.19499 + Alpha virt. eigenvalues -- 0.19671 0.19703 0.20262 0.20307 0.20546 + Alpha virt. eigenvalues -- 0.20743 0.21005 0.21289 0.21466 0.21792 + Alpha virt. eigenvalues -- 0.22046 0.22179 0.22514 0.22679 0.22789 + Alpha virt. eigenvalues -- 0.22826 0.23159 0.23399 0.23500 0.23681 + Alpha virt. eigenvalues -- 0.23978 0.24069 0.24253 0.24435 0.24652 + Alpha virt. eigenvalues -- 0.24841 0.25148 0.25308 0.25645 0.25715 + Alpha virt. eigenvalues -- 0.25758 0.26219 0.26370 0.26541 0.26659 + Alpha virt. eigenvalues -- 0.26876 0.27011 0.27263 0.27506 0.27635 + Alpha virt. eigenvalues -- 0.27825 0.28064 0.28194 0.28288 0.28554 + Alpha virt. eigenvalues -- 0.29012 0.29026 0.29140 0.29359 0.29655 + Alpha virt. eigenvalues -- 0.29811 0.29952 0.30193 0.30313 0.30488 + Alpha virt. eigenvalues -- 0.30775 0.30847 0.31023 0.31361 0.31369 + Alpha virt. eigenvalues -- 0.31446 0.31647 0.31747 0.32136 0.32460 + Alpha virt. eigenvalues -- 0.32753 0.33042 0.33162 0.33366 0.33420 + Alpha virt. eigenvalues -- 0.33546 0.33740 0.34075 0.34106 0.34350 + Alpha virt. eigenvalues -- 0.34925 0.35066 0.35123 0.35218 0.35446 + Alpha virt. eigenvalues -- 0.35598 0.35887 0.36072 0.36274 0.36334 + Alpha virt. eigenvalues -- 0.36533 0.36796 0.36999 0.37236 0.37316 + Alpha virt. eigenvalues -- 0.37653 0.37741 0.38019 0.38181 0.38437 + Alpha virt. eigenvalues -- 0.38696 0.38862 0.39135 0.39454 0.39821 + Alpha virt. eigenvalues -- 0.39958 0.40357 0.40731 0.40786 0.41139 + Alpha virt. eigenvalues -- 0.41224 0.41746 0.41893 0.42203 0.42319 + Alpha virt. eigenvalues -- 0.42983 0.43304 0.43579 0.44253 0.44489 + Alpha virt. eigenvalues -- 0.44568 0.44930 0.45506 0.46089 0.46380 + Alpha virt. eigenvalues -- 0.46551 0.46809 0.47103 0.47598 0.48041 + Alpha virt. eigenvalues -- 0.48318 0.48760 0.49106 0.49873 0.50155 + Alpha virt. eigenvalues -- 0.50814 0.51035 0.51330 0.52078 0.52464 + Alpha virt. eigenvalues -- 0.53344 0.53800 0.54149 0.55229 0.55458 + Alpha virt. eigenvalues -- 0.56415 0.57030 0.57151 0.58373 0.58809 + Alpha virt. eigenvalues -- 0.59357 0.60274 0.60387 0.60739 0.61317 + Alpha virt. eigenvalues -- 0.61627 0.62060 0.62378 0.62722 0.62953 + Alpha virt. eigenvalues -- 0.63475 0.63808 0.64035 0.64157 0.64704 + Alpha virt. eigenvalues -- 0.65176 0.65856 0.66133 0.66619 0.66713 + Alpha virt. eigenvalues -- 0.67016 0.67214 0.67617 0.68238 0.68702 + Alpha virt. eigenvalues -- 0.69052 0.69194 0.69617 0.70094 0.70303 + Alpha virt. eigenvalues -- 0.70905 0.71106 0.71811 0.72107 0.72241 + Alpha virt. eigenvalues -- 0.72718 0.72973 0.73394 0.73622 0.73843 + Alpha virt. eigenvalues -- 0.74381 0.75030 0.75232 0.75654 0.76001 + Alpha virt. eigenvalues -- 0.76500 0.76812 0.77114 0.77431 0.77504 + Alpha virt. eigenvalues -- 0.77907 0.78073 0.78174 0.78300 0.78444 + Alpha virt. eigenvalues -- 0.78935 0.79668 0.79809 0.80079 0.80589 + Alpha virt. eigenvalues -- 0.80622 0.80891 0.80957 0.81355 0.81627 + Alpha virt. eigenvalues -- 0.81702 0.82306 0.82366 0.82733 0.83190 + Alpha virt. eigenvalues -- 0.83375 0.83617 0.83942 0.83976 0.84177 + Alpha virt. eigenvalues -- 0.84481 0.84875 0.85282 0.85730 0.85983 + Alpha virt. eigenvalues -- 0.86652 0.87133 0.87374 0.87697 0.88150 + Alpha virt. eigenvalues -- 0.88611 0.89067 0.89164 0.89722 0.90072 + Alpha virt. eigenvalues -- 0.90533 0.91487 0.91958 0.92395 0.92607 + Alpha virt. eigenvalues -- 0.92729 0.92916 0.93432 0.94240 0.94494 + Alpha virt. eigenvalues -- 0.94592 0.95160 0.95248 0.95882 0.96276 + Alpha virt. eigenvalues -- 0.96595 0.97160 0.97628 0.97944 0.98455 + Alpha virt. eigenvalues -- 0.98996 0.99646 1.00061 1.00314 1.00897 + Alpha virt. eigenvalues -- 1.01544 1.01874 1.02165 1.02676 1.02816 + Alpha virt. eigenvalues -- 1.03288 1.03895 1.04686 1.04964 1.05296 + Alpha virt. eigenvalues -- 1.05771 1.06314 1.06789 1.07302 1.07490 + Alpha virt. eigenvalues -- 1.07794 1.07958 1.08893 1.09189 1.09566 + Alpha virt. eigenvalues -- 1.10503 1.10983 1.11386 1.11774 1.11885 + Alpha virt. eigenvalues -- 1.12130 1.13008 1.13137 1.13935 1.14287 + Alpha virt. eigenvalues -- 1.14712 1.14911 1.15705 1.16093 1.16168 + Alpha virt. eigenvalues -- 1.16849 1.17147 1.17915 1.18458 1.19256 + Alpha virt. eigenvalues -- 1.19665 1.19869 1.20284 1.20346 1.21132 + Alpha virt. eigenvalues -- 1.21499 1.21722 1.22085 1.22265 1.22898 + Alpha virt. eigenvalues -- 1.23586 1.24029 1.24565 1.25191 1.25831 + Alpha virt. eigenvalues -- 1.26827 1.27337 1.27711 1.29472 1.30073 + Alpha virt. eigenvalues -- 1.31260 1.31401 1.31456 1.32678 1.33597 + Alpha virt. eigenvalues -- 1.33874 1.35530 1.38076 1.38417 1.39829 + Alpha virt. eigenvalues -- 1.40669 1.41840 1.42286 1.43437 1.43946 + Alpha virt. eigenvalues -- 1.44851 1.45455 1.46714 1.46781 1.47963 + Alpha virt. eigenvalues -- 1.48224 1.49227 1.49819 1.51171 1.52423 + Alpha virt. eigenvalues -- 1.53666 1.55067 1.56483 1.57335 1.58364 + Alpha virt. eigenvalues -- 1.59269 1.59498 1.60195 1.60612 1.60845 + Alpha virt. eigenvalues -- 1.61751 1.61945 1.62418 1.63009 1.63287 + Alpha virt. eigenvalues -- 1.63823 1.64205 1.64465 1.65235 1.65439 + Alpha virt. eigenvalues -- 1.65764 1.66013 1.66201 1.67068 1.67446 + Alpha virt. eigenvalues -- 1.68360 1.68742 1.68903 1.69414 1.69830 + Alpha virt. eigenvalues -- 1.70284 1.70603 1.70759 1.71565 1.72451 + Alpha virt. eigenvalues -- 1.74029 1.74389 1.74584 1.75160 1.75720 + Alpha virt. eigenvalues -- 1.75901 1.76202 1.76644 1.77927 1.78017 + Alpha virt. eigenvalues -- 1.78539 1.78991 1.79493 1.80358 1.80831 + Alpha virt. eigenvalues -- 1.81272 1.81770 1.82239 1.83475 1.84069 + Alpha virt. eigenvalues -- 1.84661 1.85700 1.86301 1.86644 1.86929 + Alpha virt. eigenvalues -- 1.87774 1.88239 1.88405 1.88638 1.89185 + Alpha virt. eigenvalues -- 1.90001 1.90653 1.90715 1.91720 1.92322 + Alpha virt. eigenvalues -- 1.92670 1.93784 1.94513 1.95015 1.95412 + Alpha virt. eigenvalues -- 1.96044 1.96518 1.98003 1.99195 1.99567 + Alpha virt. eigenvalues -- 2.00049 2.00863 2.01747 2.01818 2.02199 + Alpha virt. eigenvalues -- 2.02790 2.02947 2.03327 2.03455 2.03840 + Alpha virt. eigenvalues -- 2.04547 2.04761 2.05365 2.05579 2.06106 + Alpha virt. eigenvalues -- 2.06438 2.06689 2.07028 2.07350 2.07930 + Alpha virt. eigenvalues -- 2.08178 2.09066 2.09435 2.09847 2.10024 + Alpha virt. eigenvalues -- 2.10593 2.10936 2.12061 2.12663 2.12952 + Alpha virt. eigenvalues -- 2.13469 2.13680 2.14697 2.16014 2.16518 + Alpha virt. eigenvalues -- 2.17091 2.17509 2.18418 2.18752 2.19170 + Alpha virt. eigenvalues -- 2.19721 2.20471 2.21424 2.21934 2.22766 + Alpha virt. eigenvalues -- 2.23936 2.25574 2.27011 2.27564 2.28500 + Alpha virt. eigenvalues -- 2.29669 2.31524 2.31814 2.33012 2.33584 + Alpha virt. eigenvalues -- 2.34437 2.34882 2.37435 2.38514 2.39367 + Alpha virt. eigenvalues -- 2.40982 2.42788 2.43077 2.45171 2.45524 + Alpha virt. eigenvalues -- 2.47031 2.47783 2.48352 2.48968 2.49604 + Alpha virt. eigenvalues -- 2.50806 2.51326 2.51753 2.54281 2.54988 + Alpha virt. eigenvalues -- 2.56266 2.56517 2.57304 2.58120 2.59209 + Alpha virt. eigenvalues -- 2.60549 2.60883 2.61478 2.62468 2.63216 + Alpha virt. eigenvalues -- 2.64059 2.68057 2.68866 2.69950 2.70335 + Alpha virt. eigenvalues -- 2.71442 2.72446 2.72827 2.73079 2.73763 + Alpha virt. eigenvalues -- 2.74567 2.74989 2.75300 2.76753 2.78050 + Alpha virt. eigenvalues -- 2.78518 2.80607 2.80845 2.81365 2.82855 + Alpha virt. eigenvalues -- 2.83082 2.83532 2.84301 2.84435 2.85138 + Alpha virt. eigenvalues -- 2.85545 2.85871 2.86434 2.86897 2.87764 + Alpha virt. eigenvalues -- 2.88404 2.88499 2.89319 2.89795 2.90207 + Alpha virt. eigenvalues -- 2.91120 2.91720 2.92261 2.92509 2.93187 + Alpha virt. eigenvalues -- 2.93300 2.94085 2.94654 2.95398 2.96166 + Alpha virt. eigenvalues -- 2.96740 2.97049 2.98439 2.98664 2.99349 + Alpha virt. eigenvalues -- 2.99578 3.00031 3.00397 3.00924 3.02223 + Alpha virt. eigenvalues -- 3.02868 3.03276 3.04011 3.04430 3.04930 + Alpha virt. eigenvalues -- 3.05186 3.05547 3.05682 3.06322 3.06607 + Alpha virt. eigenvalues -- 3.07371 3.08181 3.09091 3.09705 3.10023 + Alpha virt. eigenvalues -- 3.10309 3.12163 3.12462 3.15087 3.16540 + Alpha virt. eigenvalues -- 3.17930 3.20349 3.20725 3.21793 3.23047 + Alpha virt. eigenvalues -- 3.23401 3.24665 3.26160 3.27663 3.28395 + Alpha virt. eigenvalues -- 3.29125 3.30877 3.31030 3.32826 3.35187 + Alpha virt. eigenvalues -- 3.36200 3.37913 3.38318 3.38871 3.40749 + Alpha virt. eigenvalues -- 3.48499 3.48990 3.49499 3.50066 3.50642 + Alpha virt. eigenvalues -- 3.50808 3.52840 3.55100 3.56524 3.57224 + Alpha virt. eigenvalues -- 3.60935 3.63738 3.65080 3.66480 3.66689 + Alpha virt. eigenvalues -- 3.68181 3.68937 3.69984 3.71231 3.73414 + Alpha virt. eigenvalues -- 3.74147 3.74980 3.75664 3.77519 3.82304 + Alpha virt. eigenvalues -- 3.87389 3.90853 3.93206 3.93330 3.94504 + Alpha virt. eigenvalues -- 3.95116 3.96343 3.97268 3.99427 4.10016 + Alpha virt. eigenvalues -- 4.10621 4.11054 4.14216 4.14497 4.15080 + Alpha virt. eigenvalues -- 4.19393 4.21337 4.22597 4.25364 4.26178 + Alpha virt. eigenvalues -- 4.26683 4.27266 4.27657 4.28448 4.29422 + Alpha virt. eigenvalues -- 4.32860 4.36678 4.43684 4.43898 4.44294 + Alpha virt. eigenvalues -- 4.45668 4.55689 4.79761 4.95380 4.95472 + Alpha virt. eigenvalues -- 4.95673 4.95962 5.17229 5.21307 5.33047 + Alpha virt. eigenvalues -- 5.39271 5.76931 6.04371 6.23576 6.34786 + Alpha virt. eigenvalues -- 6.44734 8.16855 8.18202 17.57218 17.60585 + Alpha virt. eigenvalues -- 17.64196 17.70303 17.75453 17.76783 23.70482 + Alpha virt. eigenvalues -- 23.74158 23.74984 23.76497 23.86537 24.00455 + Alpha virt. eigenvalues -- 24.07261 24.09041 24.09580 24.10763 24.10902 + Alpha virt. eigenvalues -- 24.12038 24.12473 24.12797 24.12943 24.15442 + Alpha virt. eigenvalues -- 24.20409 24.20663 24.21159 24.21768 24.23693 + Alpha virt. eigenvalues -- 24.24144 24.24565 24.25605 24.32079 24.32955 + Alpha virt. eigenvalues -- 24.33429 24.34016 24.35136 28.21259 28.56989 + Alpha virt. eigenvalues -- 28.61519 28.66467 28.68556 28.70343 28.76826 + Alpha virt. eigenvalues -- 28.79746 28.88383 50.10539 50.23266 128.08494 + Alpha virt. eigenvalues -- 128.14741 128.20673 151.96003 189.43944 189.44925 + Alpha virt. eigenvalues -- 1902.37444 + Condensed to atoms (all electrons): + Mulliken charges: + 1 + 1 C -0.451243 + 2 C -0.508639 + 3 C -0.331026 + 4 C 0.020951 + 5 C 0.125493 + 6 C 0.446513 + 7 H 0.215148 + 8 H 0.205591 + 9 H 0.195681 + 10 H 0.239278 + 11 I 0.804486 + 12 C 0.134008 + 13 O -0.451473 + 14 O -0.454983 + 15 C -0.116386 + 16 C -0.066589 + 17 C 0.288812 + 18 C -0.408795 + 19 C -0.054398 + 20 C -0.413548 + 21 H 0.211245 + 22 C -0.407672 + 23 H 0.222368 + 24 C -0.204946 + 25 H 0.193315 + 26 H 0.195389 + 27 H 0.192737 + 28 C -0.270841 + 29 C 0.660586 + 30 C -0.519147 + 31 C -0.202605 + 32 C 0.391290 + 33 C -0.686070 + 34 H 0.208322 + 35 H 0.236027 + 36 H 0.187788 + 37 H 0.185484 + 38 S -0.174128 + 39 H 0.207949 + 40 C -0.597016 + 41 H 0.205082 + 42 H 0.176610 + 43 H 0.186868 + 44 S -0.843215 + 45 C 1.275430 + 46 C -0.769684 + 47 C -0.897718 + 48 C -0.586907 + 49 H 0.185076 + 50 C -0.641569 + 51 H 0.198007 + 52 C 0.826836 + 53 H 0.173537 + 54 H 0.168412 + 55 C -0.652122 + 56 H 0.195229 + 57 H 0.179321 + 58 H 0.171851 + Sum of Mulliken charges = -1.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.236095 + 2 C -0.303048 + 3 C -0.135345 + 4 C 0.020951 + 5 C 0.125493 + 6 C 0.685791 + 11 I 0.804486 + 12 C 0.134008 + 13 O -0.451473 + 14 O -0.454983 + 15 C 0.091563 + 16 C -0.066589 + 17 C 0.288812 + 18 C -0.197550 + 19 C 0.167969 + 20 C -0.220233 + 22 C -0.212283 + 24 C -0.012209 + 28 C -0.062519 + 29 C 0.660586 + 30 C -0.283120 + 31 C -0.014817 + 32 C 0.391290 + 33 C -0.500586 + 38 S -0.174128 + 40 C -0.028456 + 44 S -0.843215 + 45 C 1.275430 + 46 C -0.584608 + 47 C -0.699711 + 48 C -0.413370 + 50 C -0.473158 + 52 C 0.826836 + 55 C -0.105721 + APT charges: + 1 + 1 C 0.021478 + 2 C -0.063879 + 3 C -0.058893 + 4 C -0.365690 + 5 C 0.245783 + 6 C -0.286991 + 7 H 0.062609 + 8 H 0.066109 + 9 H 0.093336 + 10 H 0.131179 + 11 I 1.402491 + 12 C 1.821418 + 13 O -1.537798 + 14 O -1.336076 + 15 C -0.649026 + 16 C 0.562444 + 17 C -0.106757 + 18 C -0.071926 + 19 C -0.091801 + 20 C -0.093371 + 21 H 0.086404 + 22 C -0.082688 + 23 H 0.090236 + 24 C -0.041999 + 25 H 0.056350 + 26 H 0.061449 + 27 H 0.061989 + 28 C -0.064481 + 29 C 0.116539 + 30 C -0.121902 + 31 C -0.136187 + 32 C 0.181241 + 33 C -0.145998 + 34 H 0.086902 + 35 H 0.089852 + 36 H 0.052847 + 37 H 0.051506 + 38 S -0.196190 + 39 H 0.181384 + 40 C 0.028120 + 41 H -0.017094 + 42 H -0.011864 + 43 H -0.014172 + 44 S -1.144563 + 45 C 0.501157 + 46 C -0.248556 + 47 C -0.254532 + 48 C 0.023238 + 49 H 0.048086 + 50 C 0.018923 + 51 H 0.045634 + 52 C -0.084658 + 53 H 0.030969 + 54 H 0.029195 + 55 C 0.089358 + 56 H -0.055841 + 57 H -0.031382 + 58 H -0.023912 + Sum of APT charges = -1.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.084086 + 2 C 0.002230 + 3 C 0.034443 + 4 C -0.365690 + 5 C 0.245783 + 6 C -0.155812 + 11 I 1.402491 + 12 C 1.821418 + 13 O -1.537798 + 14 O -1.336076 + 15 C -0.467641 + 16 C 0.562444 + 17 C -0.106757 + 18 C 0.014478 + 19 C -0.001565 + 20 C -0.037020 + 22 C -0.021239 + 24 C 0.019990 + 28 C 0.022421 + 29 C 0.116539 + 30 C -0.032050 + 31 C -0.083340 + 32 C 0.181241 + 33 C -0.094493 + 38 S -0.196190 + 40 C -0.015010 + 44 S -1.144563 + 45 C 0.501157 + 46 C -0.200470 + 47 C -0.208898 + 48 C 0.054207 + 50 C 0.048118 + 52 C -0.084658 + 55 C -0.021777 + Electronic spatial extent (au): = 18374.0983 + Charge= -1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -22.6674 Y= -7.0540 Z= 9.9454 Tot= 25.7387 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -278.2255 YY= -334.3672 ZZ= -228.1207 + XY= 5.0731 XZ= 18.4077 YZ= 7.3465 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.0123 YY= -54.1294 ZZ= 52.1171 + XY= 5.0731 XZ= 18.4077 YZ= 7.3465 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -448.6023 YYY= -221.8807 ZZZ= -14.2630 XYY= -277.9040 + XXY= 70.7592 XXZ= 59.6574 XZZ= -32.3585 YZZ= -62.6665 + YYZ= 94.2589 XYZ= -23.1903 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14298.4776 YYYY= -8201.8862 ZZZZ= -3961.4312 XXXY= 697.8947 + XXXZ= 80.8522 YYYX= -364.7848 YYYZ= 379.4710 ZZZX= -91.4533 + ZZZY= 56.8112 XXYY= -4280.1904 XXZZ= -2985.3124 YYZZ= -1931.9666 + XXYZ= -177.0269 YYXZ= 176.2022 ZZXY= -60.1644 + N-N= 5.055838336351D+03 E-N=-3.141414254918D+04 KE= 8.979000584768D+03 + Exact polarizability: 724.625 -94.312 553.584 -2.372 -28.876 679.837 + Approx polarizability: 518.519 -63.306 422.242 -1.306 -8.512 515.843 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Full mass-weighted force constant matrix: + Low frequencies --- -18.1817 -6.7053 0.0123 0.0138 0.0161 2.8851 + Low frequencies --- 9.5988 16.9687 18.0188 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 1494.0042857 509.6856569 640.6411648 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 13.8308 16.3539 17.7906 + Red. masses -- 6.0268 7.6653 7.4539 + Frc consts -- 0.0007 0.0012 0.0014 + IR Inten -- 6.7929 2.5226 3.4689 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 0.00 -0.04 -0.02 -0.08 -0.05 -0.08 -0.07 0.02 + 2 6 0.04 0.02 -0.05 -0.06 -0.12 -0.06 -0.11 -0.11 0.01 + 3 6 0.04 0.03 -0.06 -0.06 -0.13 -0.06 -0.11 -0.10 0.01 + 4 6 0.02 0.02 -0.06 -0.03 -0.08 -0.05 -0.07 -0.04 0.02 + 5 6 0.01 0.01 -0.05 0.01 -0.04 -0.04 -0.04 -0.00 0.03 + 6 6 0.01 0.00 -0.04 0.01 -0.03 -0.04 -0.04 -0.01 0.04 + 7 1 0.03 -0.01 -0.04 -0.02 -0.07 -0.05 -0.08 -0.08 0.03 + 8 1 0.06 0.02 -0.05 -0.09 -0.16 -0.06 -0.14 -0.16 0.00 + 9 1 0.05 0.04 -0.07 -0.09 -0.16 -0.06 -0.13 -0.13 -0.00 + 10 1 0.00 -0.01 -0.03 0.04 0.01 -0.03 -0.01 0.02 0.05 + 11 53 -0.01 0.01 -0.04 0.05 0.02 -0.03 0.01 0.08 0.05 + 12 6 0.02 0.03 -0.07 -0.02 -0.07 -0.05 -0.06 -0.02 0.02 + 13 8 -0.01 0.02 -0.06 0.03 -0.00 -0.04 -0.00 0.06 0.03 + 14 8 0.03 0.04 -0.07 -0.07 -0.14 -0.06 -0.10 -0.08 0.00 + 15 6 -0.01 0.00 -0.03 0.04 0.01 -0.04 0.00 0.06 0.05 + 16 6 -0.01 -0.00 -0.00 0.05 -0.02 0.01 0.01 0.05 0.05 + 17 6 -0.01 -0.00 -0.01 0.03 -0.03 -0.03 -0.01 0.03 0.04 + 18 6 -0.02 -0.02 0.00 0.03 -0.08 -0.04 -0.03 -0.02 0.05 + 19 6 -0.01 0.02 -0.02 0.00 0.00 -0.05 -0.02 0.07 0.01 + 20 6 -0.02 -0.02 -0.00 0.01 -0.09 -0.07 -0.05 -0.03 0.04 + 21 1 -0.02 -0.03 0.02 0.05 -0.10 -0.02 -0.02 -0.04 0.07 + 22 6 -0.01 0.02 -0.03 -0.02 -0.01 -0.08 -0.04 0.05 -0.00 + 23 1 0.00 0.03 -0.03 0.00 0.03 -0.04 -0.01 0.11 0.00 + 24 6 -0.02 -0.00 -0.02 -0.02 -0.05 -0.09 -0.05 0.01 0.01 + 25 1 -0.03 -0.03 0.01 0.01 -0.12 -0.08 -0.06 -0.07 0.05 + 26 1 -0.00 0.03 -0.04 -0.04 0.02 -0.10 -0.04 0.08 -0.02 + 27 1 -0.02 -0.00 -0.02 -0.04 -0.06 -0.12 -0.07 -0.01 0.01 + 28 6 0.01 -0.02 0.06 0.09 -0.05 0.09 0.07 -0.13 0.01 + 29 6 0.01 0.00 0.04 0.07 0.00 0.10 0.03 -0.00 0.03 + 30 6 0.01 0.03 0.04 0.02 0.11 0.10 -0.03 0.08 0.03 + 31 6 0.02 0.03 0.04 -0.00 0.17 0.07 -0.05 0.02 0.00 + 32 6 0.02 0.01 0.06 0.01 0.12 0.06 -0.01 -0.11 -0.02 + 33 6 0.02 -0.02 0.06 0.06 0.01 0.07 0.05 -0.18 -0.01 + 34 1 0.01 -0.04 0.06 0.12 -0.13 0.10 0.11 -0.19 0.01 + 35 1 0.01 0.05 0.03 0.01 0.15 0.11 -0.06 0.18 0.05 + 36 1 0.02 0.06 0.04 -0.04 0.25 0.06 -0.09 0.08 0.00 + 37 1 0.02 -0.04 0.07 0.07 -0.03 0.06 0.08 -0.28 -0.03 + 38 16 -0.00 -0.01 0.03 0.10 -0.06 0.13 0.04 0.03 0.06 + 39 1 -0.01 0.00 -0.04 0.01 0.02 -0.09 -0.01 0.07 0.03 + 40 6 0.03 0.01 0.07 -0.02 0.18 0.03 -0.02 -0.18 -0.04 + 41 1 0.03 0.01 0.06 -0.03 0.21 -0.04 -0.07 -0.20 -0.02 + 42 1 0.03 0.01 0.07 -0.00 0.16 0.03 0.01 -0.20 -0.07 + 43 1 0.04 0.02 0.07 -0.04 0.24 0.08 -0.01 -0.19 -0.05 + 44 16 0.17 -0.11 -0.05 -0.11 0.10 0.07 0.14 0.00 -0.13 + 45 6 0.06 -0.06 0.02 -0.09 0.06 0.05 0.09 -0.00 -0.12 + 46 6 0.05 -0.07 0.14 -0.09 0.07 0.02 0.09 -0.01 -0.08 + 47 6 -0.03 -0.01 -0.04 -0.09 0.02 0.05 0.05 -0.01 -0.14 + 48 6 -0.04 -0.03 0.20 -0.08 0.03 -0.01 0.04 -0.03 -0.07 + 49 1 0.12 -0.11 0.18 -0.09 0.11 0.01 0.12 -0.00 -0.06 + 50 6 -0.12 0.04 0.02 -0.09 -0.02 0.03 -0.00 -0.02 -0.13 + 51 1 -0.03 0.00 -0.13 -0.10 0.01 0.07 0.05 -0.00 -0.17 + 52 6 -0.13 0.03 0.14 -0.09 -0.02 -0.00 -0.01 -0.03 -0.10 + 53 1 -0.04 -0.04 0.29 -0.08 0.04 -0.03 0.03 -0.03 -0.05 + 54 1 -0.19 0.08 -0.02 -0.09 -0.06 0.03 -0.04 -0.03 -0.15 + 55 6 -0.23 0.08 0.21 -0.09 -0.06 -0.03 -0.06 -0.06 -0.09 + 56 1 -0.28 0.10 0.24 -0.07 -0.09 -0.01 -0.04 -0.09 -0.07 + 57 1 -0.28 0.10 0.15 -0.09 -0.07 -0.03 -0.09 -0.02 -0.10 + 58 1 -0.20 0.07 0.29 -0.10 -0.06 -0.06 -0.10 -0.08 -0.07 + 4 5 6 + A A A + Frequencies -- 19.9735 24.0788 29.9397 + Red. masses -- 6.3487 5.6458 4.9129 + Frc consts -- 0.0015 0.0019 0.0026 + IR Inten -- 4.7391 3.8030 1.4002 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.06 -0.00 -0.03 0.09 -0.01 -0.00 0.12 -0.03 + 2 6 0.06 -0.01 -0.01 -0.04 0.08 0.00 -0.02 0.11 0.00 + 3 6 0.09 0.05 -0.01 -0.04 0.06 0.01 -0.03 0.06 0.01 + 4 6 0.07 0.06 -0.01 -0.04 0.04 0.00 -0.03 0.02 -0.00 + 5 6 0.02 0.00 -0.00 -0.03 0.04 -0.01 -0.01 0.03 -0.03 + 6 6 -0.01 -0.06 0.00 -0.02 0.07 -0.02 -0.00 0.07 -0.04 + 7 1 -0.02 -0.11 0.00 -0.02 0.10 -0.02 0.01 0.15 -0.04 + 8 1 0.07 -0.02 -0.02 -0.04 0.09 0.00 -0.02 0.14 0.01 + 9 1 0.13 0.10 -0.02 -0.05 0.05 0.02 -0.04 0.05 0.03 + 10 1 -0.05 -0.10 0.01 -0.01 0.07 -0.03 0.01 0.08 -0.06 + 11 53 -0.01 0.02 0.01 -0.02 0.01 -0.02 0.00 -0.02 -0.04 + 12 6 0.10 0.12 -0.01 -0.04 0.02 0.01 -0.04 -0.04 0.01 + 13 8 0.05 0.09 -0.01 -0.03 0.01 0.01 -0.02 -0.05 0.00 + 14 8 0.17 0.20 -0.02 -0.05 0.01 0.02 -0.07 -0.06 0.04 + 15 6 -0.03 -0.01 0.02 -0.03 0.01 -0.04 0.01 -0.01 -0.06 + 16 6 -0.02 -0.03 0.04 -0.03 0.01 -0.04 0.02 -0.01 -0.02 + 17 6 -0.03 -0.04 0.02 -0.04 0.02 -0.07 0.03 -0.02 0.03 + 18 6 -0.03 -0.06 0.01 -0.04 -0.03 -0.07 -0.01 -0.03 0.11 + 19 6 -0.05 -0.02 0.01 -0.04 0.07 -0.11 0.08 -0.03 0.03 + 20 6 -0.05 -0.07 -0.01 -0.05 -0.02 -0.12 -0.01 -0.05 0.18 + 21 1 -0.01 -0.08 0.01 -0.04 -0.07 -0.04 -0.05 -0.02 0.12 + 22 6 -0.07 -0.03 -0.01 -0.05 0.08 -0.16 0.08 -0.05 0.10 + 23 1 -0.05 0.01 0.02 -0.04 0.10 -0.11 0.11 -0.02 -0.03 + 24 6 -0.07 -0.05 -0.02 -0.05 0.04 -0.16 0.04 -0.07 0.18 + 25 1 -0.05 -0.09 -0.02 -0.05 -0.05 -0.12 -0.05 -0.07 0.25 + 26 1 -0.09 -0.01 -0.02 -0.05 0.12 -0.19 0.12 -0.06 0.09 + 27 1 -0.08 -0.06 -0.03 -0.06 0.05 -0.19 0.04 -0.09 0.24 + 28 6 -0.02 -0.02 -0.00 0.03 -0.12 0.05 0.04 -0.13 -0.03 + 29 6 -0.04 -0.01 0.05 0.01 -0.00 0.02 0.01 -0.01 -0.01 + 30 6 -0.10 0.05 0.05 0.00 0.09 0.00 -0.06 0.11 -0.02 + 31 6 -0.15 0.10 0.00 0.02 0.07 0.02 -0.09 0.12 -0.05 + 32 6 -0.13 0.10 -0.05 0.04 -0.06 0.05 -0.05 0.00 -0.07 + 33 6 -0.06 0.03 -0.05 0.04 -0.14 0.07 0.02 -0.12 -0.06 + 34 1 0.04 -0.07 -0.00 0.03 -0.19 0.06 0.09 -0.23 -0.03 + 35 1 -0.12 0.06 0.09 -0.01 0.18 -0.02 -0.08 0.20 -0.00 + 36 1 -0.20 0.15 0.00 0.02 0.14 0.01 -0.14 0.22 -0.06 + 37 1 -0.05 0.02 -0.09 0.06 -0.24 0.09 0.05 -0.22 -0.08 + 38 16 0.02 -0.05 0.10 -0.01 0.00 -0.01 0.03 -0.02 0.02 + 39 1 -0.04 -0.00 -0.01 -0.03 0.02 -0.06 0.01 -0.01 -0.07 + 40 6 -0.19 0.16 -0.10 0.06 -0.10 0.07 -0.08 0.02 -0.11 + 41 1 -0.23 0.19 -0.21 0.06 -0.11 0.11 -0.18 0.04 -0.23 + 42 1 -0.16 0.11 -0.12 0.06 -0.09 0.08 -0.03 -0.10 -0.10 + 43 1 -0.23 0.24 -0.04 0.09 -0.12 0.04 -0.08 0.14 -0.04 + 44 16 0.03 -0.05 -0.00 0.01 -0.03 0.11 0.00 0.00 0.01 + 45 6 0.04 -0.07 -0.01 0.04 -0.05 0.09 0.01 0.02 0.02 + 46 6 0.05 -0.06 -0.03 0.03 -0.06 0.04 -0.01 -0.01 0.02 + 47 6 0.05 -0.08 -0.01 0.09 -0.04 0.11 0.04 0.06 0.03 + 48 6 0.06 -0.06 -0.03 0.07 -0.07 0.03 0.00 0.01 0.02 + 49 1 0.04 -0.04 -0.03 -0.01 -0.07 0.02 -0.03 -0.04 0.01 + 50 6 0.06 -0.09 -0.02 0.13 -0.05 0.10 0.05 0.08 0.04 + 51 1 0.04 -0.09 0.00 0.10 -0.03 0.15 0.05 0.08 0.04 + 52 6 0.07 -0.08 -0.03 0.12 -0.06 0.05 0.03 0.05 0.03 + 53 1 0.07 -0.05 -0.04 0.06 -0.08 -0.01 -0.01 -0.01 0.02 + 54 1 0.06 -0.10 -0.01 0.17 -0.04 0.12 0.07 0.11 0.05 + 55 6 0.09 -0.07 -0.04 0.16 -0.07 0.03 0.04 0.07 0.04 + 56 1 0.09 -0.07 -0.04 0.17 -0.07 0.02 0.03 0.08 0.03 + 57 1 0.10 -0.08 -0.03 0.18 -0.08 0.05 0.04 0.06 0.04 + 58 1 0.09 -0.07 -0.04 0.16 -0.06 0.01 0.05 0.07 0.04 + 7 8 9 + A A A + Frequencies -- 33.7849 36.9994 40.0556 + Red. masses -- 5.5914 1.0783 5.7412 + Frc consts -- 0.0038 0.0009 0.0054 + IR Inten -- 2.1826 0.2907 4.6989 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.06 -0.09 0.01 0.02 -0.00 0.01 -0.18 -0.02 -0.05 + 2 6 0.09 -0.05 -0.01 0.02 -0.01 0.00 -0.19 -0.01 -0.00 + 3 6 0.10 -0.02 -0.02 0.01 -0.01 -0.00 -0.11 0.03 0.04 + 4 6 0.06 -0.02 -0.02 0.00 -0.01 -0.00 -0.04 0.04 0.04 + 5 6 0.03 -0.05 0.01 0.00 -0.00 0.00 -0.05 0.02 -0.02 + 6 6 0.02 -0.08 0.02 0.01 -0.00 0.01 -0.11 -0.01 -0.06 + 7 1 0.05 -0.11 0.02 0.02 -0.00 0.01 -0.23 -0.04 -0.09 + 8 1 0.12 -0.05 -0.01 0.02 -0.01 -0.00 -0.25 -0.03 -0.00 + 9 1 0.12 0.01 -0.03 0.01 -0.01 -0.01 -0.10 0.05 0.08 + 10 1 -0.00 -0.11 0.03 0.01 -0.00 0.01 -0.09 -0.01 -0.09 + 11 53 -0.01 -0.05 0.01 -0.00 0.00 0.01 0.02 -0.01 -0.04 + 12 6 0.06 0.01 -0.03 -0.00 -0.01 -0.01 0.06 0.10 0.09 + 13 8 -0.01 -0.04 -0.03 -0.01 -0.00 -0.01 0.08 0.05 0.07 + 14 8 0.12 0.08 -0.04 -0.01 -0.01 -0.02 0.12 0.20 0.15 + 15 6 0.02 -0.02 0.04 -0.00 0.00 0.01 -0.00 -0.01 -0.09 + 16 6 0.01 0.02 0.04 -0.00 0.00 0.01 0.00 -0.00 -0.06 + 17 6 0.04 0.05 0.02 -0.00 0.01 0.00 0.03 0.01 -0.02 + 18 6 0.04 0.07 0.02 0.00 0.01 -0.01 -0.00 0.02 0.04 + 19 6 0.08 0.09 -0.02 -0.01 0.01 -0.00 0.08 -0.01 -0.02 + 20 6 0.08 0.13 -0.02 0.00 0.01 -0.02 0.03 0.03 0.09 + 21 1 0.01 0.05 0.05 0.00 0.00 -0.01 -0.04 0.04 0.04 + 22 6 0.12 0.14 -0.06 -0.01 0.01 -0.01 0.11 -0.01 0.03 + 23 1 0.07 0.07 -0.01 -0.01 0.01 0.00 0.10 -0.03 -0.06 + 24 6 0.13 0.17 -0.06 -0.00 0.01 -0.02 0.08 0.01 0.08 + 25 1 0.09 0.15 -0.02 0.01 0.01 -0.02 0.00 0.04 0.13 + 26 1 0.16 0.17 -0.09 -0.01 0.01 -0.01 0.15 -0.02 0.03 + 27 1 0.16 0.21 -0.09 0.00 0.02 -0.02 0.10 0.02 0.12 + 28 6 0.00 -0.11 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.04 + 29 6 -0.04 0.03 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 + 30 6 -0.08 0.14 0.01 0.00 -0.01 -0.00 0.04 0.03 -0.01 + 31 6 -0.09 0.09 -0.01 0.01 -0.02 0.00 0.07 0.02 0.02 + 32 6 -0.05 -0.07 -0.01 0.01 -0.02 0.00 0.06 0.00 0.06 + 33 6 -0.00 -0.16 -0.00 0.00 -0.01 0.00 0.03 -0.02 0.07 + 34 1 0.04 -0.19 0.02 -0.00 -0.00 0.00 -0.03 -0.03 0.05 + 35 1 -0.11 0.25 0.01 0.01 -0.02 -0.00 0.04 0.04 -0.03 + 36 1 -0.13 0.17 -0.01 0.01 -0.03 0.00 0.09 0.04 0.02 + 37 1 0.03 -0.28 -0.00 0.00 -0.02 0.01 0.02 -0.03 0.10 + 38 16 -0.03 0.04 0.02 -0.00 0.01 -0.01 -0.02 0.00 -0.04 + 39 1 0.04 -0.02 0.04 0.00 0.00 0.02 0.00 -0.01 -0.09 + 40 6 -0.05 -0.15 -0.02 -0.01 0.01 -0.01 0.08 0.01 0.09 + 41 1 -0.03 -0.18 0.08 -0.38 0.07 -0.46 -0.07 0.04 -0.10 + 42 1 -0.06 -0.10 -0.06 0.18 -0.48 0.14 0.15 -0.20 0.18 + 43 1 -0.05 -0.24 -0.08 0.15 0.50 0.26 0.18 0.22 0.20 + 44 16 -0.06 0.04 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 + 45 6 -0.06 0.03 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.02 + 46 6 -0.06 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.05 -0.03 + 47 6 -0.05 0.03 0.01 0.00 0.00 0.00 -0.03 -0.04 -0.02 + 48 6 -0.06 0.01 -0.01 0.00 0.01 0.00 -0.06 -0.07 -0.04 + 49 1 -0.07 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.04 -0.03 + 50 6 -0.05 0.02 -0.00 0.00 0.00 0.00 -0.05 -0.07 -0.03 + 51 1 -0.05 0.03 0.01 -0.00 0.00 0.00 -0.02 -0.02 -0.01 + 52 6 -0.05 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.09 -0.04 + 53 1 -0.06 0.01 -0.02 0.00 0.01 0.00 -0.07 -0.09 -0.04 + 54 1 -0.05 0.01 0.00 0.00 0.00 0.00 -0.05 -0.07 -0.03 + 55 6 -0.05 0.01 -0.01 0.00 0.01 0.00 -0.08 -0.12 -0.05 + 56 1 -0.06 0.01 -0.01 0.00 0.01 0.00 -0.06 -0.14 -0.03 + 57 1 -0.05 -0.00 -0.01 0.00 0.01 0.00 -0.08 -0.11 -0.05 + 58 1 -0.04 0.02 -0.02 0.00 0.01 0.00 -0.09 -0.12 -0.06 + 10 11 12 + A A A + Frequencies -- 51.2716 63.9050 69.6561 + Red. masses -- 5.2302 4.1691 6.7774 + Frc consts -- 0.0081 0.0100 0.0194 + IR Inten -- 1.9917 1.8592 13.7467 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.04 0.05 -0.04 -0.02 0.05 -0.02 -0.02 -0.02 -0.01 + 2 6 -0.05 0.05 -0.02 -0.02 0.05 -0.00 -0.02 -0.02 -0.01 + 3 6 -0.04 0.03 -0.00 -0.02 0.04 0.01 -0.01 -0.01 -0.00 + 4 6 -0.03 0.02 -0.01 -0.01 0.02 0.00 -0.01 -0.02 -0.00 + 5 6 -0.02 0.02 -0.03 -0.00 0.03 -0.02 -0.02 -0.03 -0.01 + 6 6 -0.03 0.03 -0.04 -0.01 0.04 -0.03 -0.02 -0.02 -0.01 + 7 1 -0.05 0.06 -0.05 -0.02 0.06 -0.03 -0.03 -0.02 -0.01 + 8 1 -0.06 0.06 -0.01 -0.03 0.06 0.00 -0.03 -0.02 -0.01 + 9 1 -0.05 0.03 0.01 -0.03 0.03 0.02 -0.00 -0.00 0.01 + 10 1 -0.03 0.03 -0.05 -0.00 0.04 -0.03 -0.01 -0.02 -0.01 + 11 53 0.01 0.01 -0.04 0.01 0.01 -0.02 -0.03 -0.06 -0.02 + 12 6 -0.02 0.01 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.00 + 13 8 0.01 0.01 0.00 0.01 0.01 0.01 -0.10 -0.14 -0.02 + 14 8 -0.03 -0.00 0.02 -0.04 -0.03 0.02 0.11 0.13 0.03 + 15 6 -0.00 0.00 -0.05 0.00 0.00 -0.03 0.04 0.03 -0.01 + 16 6 0.02 -0.02 0.04 0.01 -0.01 0.00 0.04 0.04 0.00 + 17 6 0.02 -0.01 0.03 0.02 -0.00 0.00 0.02 0.03 -0.02 + 18 6 0.01 -0.03 0.04 0.11 0.13 -0.13 0.07 0.05 -0.11 + 19 6 0.06 0.05 -0.03 -0.06 -0.13 0.13 -0.09 -0.04 0.07 + 20 6 0.05 0.02 -0.00 0.12 0.15 -0.13 0.00 -0.02 -0.10 + 21 1 -0.01 -0.07 0.08 0.17 0.22 -0.22 0.15 0.10 -0.18 + 22 6 0.10 0.09 -0.08 -0.05 -0.13 0.13 -0.16 -0.11 0.09 + 23 1 0.07 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-0.08 -0.06 -0.04 + 13 14 15 + A A A + Frequencies -- 71.6723 85.6472 91.3455 + Red. masses -- 4.5843 7.7702 6.5024 + Frc consts -- 0.0139 0.0336 0.0320 + IR Inten -- 4.3658 11.5888 0.7276 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.02 -0.00 -0.03 -0.05 -0.01 0.02 -0.03 -0.02 + 2 6 -0.02 0.01 0.00 -0.05 -0.08 -0.02 0.03 0.00 -0.00 + 3 6 -0.01 0.01 0.01 -0.04 -0.06 -0.02 0.05 -0.00 0.01 + 4 6 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.06 -0.01 0.00 + 5 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.05 -0.02 -0.01 + 6 6 0.00 0.02 -0.01 -0.01 -0.01 -0.00 0.02 -0.04 -0.03 + 7 1 -0.01 0.02 -0.01 -0.04 -0.07 -0.01 -0.00 -0.03 -0.03 + 8 1 -0.02 0.01 0.00 -0.08 -0.12 -0.03 0.03 0.02 0.00 + 9 1 -0.01 0.01 0.02 -0.05 -0.08 -0.03 0.05 0.01 0.02 + 10 1 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.07 -0.05 + 11 53 -0.02 -0.04 -0.01 0.00 0.00 -0.00 0.07 -0.02 -0.02 + 12 6 -0.01 -0.01 0.01 0.03 0.04 -0.01 0.07 -0.02 0.02 + 13 8 -0.06 -0.09 -0.00 0.14 0.18 0.02 0.19 0.10 0.03 + 14 8 0.03 0.04 0.02 -0.04 -0.05 -0.03 -0.03 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-0.10 -0.16 -0.05 0.07 0.11 0.02 0.00 0.01 0.00 + 51 1 -0.17 -0.26 -0.07 0.13 0.17 0.03 0.00 0.01 0.01 + 52 6 0.01 -0.01 -0.01 0.04 0.07 0.02 0.00 0.01 0.00 + 53 1 0.24 0.31 0.07 0.04 0.05 0.02 0.01 0.01 0.00 + 54 1 -0.20 -0.32 -0.09 0.07 0.12 0.02 0.00 0.00 0.00 + 55 6 -0.00 -0.04 -0.02 -0.01 0.01 0.01 0.01 0.01 0.00 + 56 1 0.02 -0.06 -0.01 0.01 -0.04 0.04 -0.00 0.02 0.01 + 57 1 -0.01 -0.03 -0.02 -0.03 0.02 -0.02 0.01 0.00 0.00 + 58 1 -0.02 -0.05 -0.03 -0.04 -0.01 -0.01 0.02 0.02 0.01 + 16 17 18 + A A A + Frequencies -- 97.6836 130.9320 139.8190 + Red. masses -- 6.4128 12.1566 4.2536 + Frc consts -- 0.0361 0.1228 0.0490 + IR Inten -- 0.4541 7.2562 1.0234 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.07 0.11 0.03 -0.07 -0.09 -0.02 -0.07 -0.09 -0.01 + 2 6 0.16 0.22 0.05 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 + 3 6 0.15 0.20 0.05 0.01 0.02 0.00 0.01 0.01 0.00 + 4 6 0.06 0.09 0.03 0.03 0.02 0.00 -0.02 -0.02 -0.00 + 5 6 0.01 0.03 0.01 -0.01 -0.02 -0.01 -0.06 -0.07 -0.01 + 6 6 -0.00 0.01 0.01 -0.06 -0.08 -0.02 -0.09 -0.11 -0.01 + 7 1 0.07 0.11 0.02 -0.11 -0.13 -0.04 -0.09 -0.12 -0.01 + 8 1 0.24 0.32 0.07 -0.04 -0.04 -0.01 0.02 0.02 0.01 + 9 1 0.20 0.27 0.06 0.04 0.05 0.01 0.04 0.05 0.01 + 10 1 -0.05 -0.05 -0.01 -0.09 -0.12 -0.04 -0.11 -0.14 -0.02 + 11 53 -0.00 0.00 0.01 -0.11 -0.11 -0.03 0.01 0.01 0.00 + 12 6 -0.01 -0.00 0.01 0.10 0.08 0.03 -0.02 -0.01 -0.00 + 13 8 0.03 0.05 0.02 0.35 0.37 0.07 -0.03 -0.02 -0.00 + 14 8 -0.12 -0.14 -0.01 -0.09 -0.15 0.02 -0.00 0.00 -0.01 + 15 6 -0.01 -0.01 0.00 0.02 0.04 0.01 -0.00 0.00 -0.02 + 16 6 -0.01 -0.02 0.00 0.01 0.11 0.05 -0.00 -0.00 -0.02 + 17 6 -0.01 -0.02 0.01 -0.00 0.10 0.04 -0.00 -0.00 -0.02 + 18 6 -0.00 -0.00 0.00 0.01 0.08 0.01 -0.01 0.00 -0.01 + 19 6 -0.00 -0.02 0.01 -0.06 0.11 0.06 0.01 -0.01 -0.02 + 20 6 0.01 0.02 -0.01 -0.03 0.05 -0.01 0.00 0.00 0.00 + 21 1 -0.01 0.00 0.00 0.05 0.09 -0.00 -0.02 0.01 -0.01 + 22 6 0.01 -0.01 0.00 -0.11 0.07 0.05 0.02 -0.01 -0.00 + 23 1 -0.01 -0.04 0.01 -0.07 0.14 0.08 0.01 -0.02 -0.02 + 24 6 0.02 0.02 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1 -0.02 0.06 0.01 0.00 0.17 -0.16 -0.00 0.01 0.02 + 43 1 -0.02 0.03 0.01 -0.08 0.06 -0.09 0.00 0.01 0.01 + 44 16 0.09 0.14 0.03 -0.00 -0.00 0.00 0.09 0.12 0.04 + 45 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.05 -0.08 -0.02 + 46 6 -0.06 -0.08 -0.04 0.01 0.02 0.01 -0.08 -0.11 -0.03 + 47 6 -0.04 -0.05 -0.03 -0.00 -0.00 0.00 -0.09 -0.12 -0.04 + 48 6 -0.11 -0.15 -0.06 0.02 0.03 0.01 -0.04 -0.05 -0.02 + 49 1 -0.06 -0.06 -0.04 0.01 0.02 0.01 -0.10 -0.13 -0.04 + 50 6 -0.09 -0.12 -0.05 0.01 0.01 0.01 -0.05 -0.06 -0.02 + 51 1 -0.01 -0.02 -0.02 -0.01 -0.02 -0.00 -0.11 -0.15 -0.05 + 52 6 -0.11 -0.16 -0.07 0.02 0.03 0.01 0.02 0.04 0.00 + 53 1 -0.13 -0.18 -0.08 0.03 0.05 0.02 -0.02 -0.03 -0.01 + 54 1 -0.10 -0.14 -0.05 0.00 0.01 0.01 -0.03 -0.04 -0.02 + 55 6 -0.12 -0.18 -0.07 0.04 0.07 0.02 0.18 0.27 0.06 + 56 1 -0.13 -0.18 -0.06 0.02 0.09 0.02 0.07 0.47 -0.04 + 57 1 -0.12 -0.18 -0.08 0.05 0.04 0.02 0.26 0.19 0.13 + 58 1 -0.11 -0.17 -0.07 0.07 0.08 0.03 0.35 0.36 0.15 + 19 20 21 + A A A + Frequencies -- 151.0655 153.3666 170.7573 + Red. masses -- 6.0216 4.6762 4.8043 + Frc consts -- 0.0810 0.0648 0.0825 + IR Inten -- 10.1627 2.0695 2.8741 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.07 -0.06 -0.06 0.16 0.20 0.01 -0.06 -0.00 -0.04 + 2 6 -0.00 0.05 -0.01 -0.04 -0.04 -0.02 -0.04 0.03 -0.01 + 3 6 0.05 0.08 0.02 -0.13 -0.17 -0.03 -0.01 0.04 0.01 + 4 6 0.04 0.00 0.00 -0.04 -0.08 -0.02 0.00 0.02 -0.00 + 5 6 0.01 -0.05 -0.04 0.07 0.06 -0.00 -0.00 -0.00 -0.03 + 6 6 -0.05 -0.10 -0.08 0.18 0.21 0.01 -0.03 -0.01 -0.04 + 7 1 -0.14 -0.10 -0.10 0.27 0.34 0.03 -0.09 -0.01 -0.06 + 8 1 0.01 0.10 0.01 -0.10 -0.09 -0.03 -0.05 0.04 -0.01 + 9 1 0.09 0.14 0.06 -0.25 -0.31 -0.05 0.00 0.06 0.03 + 10 1 -0.09 -0.15 -0.11 0.28 0.32 0.03 -0.03 -0.02 -0.05 + 11 53 0.06 0.01 -0.04 0.01 -0.02 -0.01 -0.00 0.00 -0.03 + 12 6 0.03 -0.08 0.03 0.04 -0.01 0.01 0.01 -0.01 0.01 + 13 8 0.01 -0.17 0.00 0.08 0.02 0.01 0.03 -0.02 0.00 + 14 8 0.03 -0.06 0.09 0.08 0.05 0.04 -0.01 -0.02 0.04 + 15 6 0.01 0.01 0.03 0.00 -0.01 0.03 0.03 -0.02 0.15 + 16 6 -0.00 0.06 0.06 -0.00 0.01 0.05 0.04 -0.05 0.18 + 17 6 -0.00 0.08 0.06 -0.00 0.02 0.05 0.02 -0.09 0.23 + 18 6 0.01 0.05 0.03 0.01 0.00 0.03 0.06 -0.16 0.15 + 19 6 -0.06 0.11 0.06 -0.03 0.04 0.04 -0.05 -0.01 0.19 + 20 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.05 -0.10 -0.04 + 21 1 0.05 0.04 0.03 0.03 -0.01 0.03 0.11 -0.24 0.20 + 22 6 -0.11 0.08 0.03 -0.05 0.04 0.01 -0.06 0.06 -0.01 + 23 1 -0.07 0.15 0.09 -0.04 0.06 0.06 -0.08 0.04 0.26 + 24 6 -0.10 0.05 -0.01 -0.04 0.02 -0.02 0.01 0.04 -0.13 + 25 1 -0.02 -0.01 -0.05 -0.00 -0.02 -0.03 0.10 -0.14 -0.12 + 26 1 -0.16 0.10 0.03 -0.07 0.06 0.00 -0.11 0.15 -0.06 + 27 1 -0.13 0.03 -0.03 -0.05 0.02 -0.04 0.03 0.11 -0.30 + 28 6 -0.02 -0.14 0.04 -0.02 -0.04 0.01 -0.04 0.06 -0.04 + 29 6 -0.03 -0.07 0.02 -0.03 -0.02 0.00 -0.03 0.01 -0.06 + 30 6 -0.02 -0.13 0.03 -0.02 -0.04 0.00 -0.01 0.07 -0.07 + 31 6 -0.01 -0.14 0.04 -0.02 -0.04 0.01 0.01 0.10 -0.06 + 32 6 -0.03 -0.07 0.04 -0.02 -0.02 0.00 0.01 0.06 -0.02 + 33 6 -0.02 -0.15 0.05 -0.02 -0.04 0.01 -0.03 0.08 -0.02 + 34 1 -0.03 -0.15 0.05 -0.03 -0.04 0.01 -0.07 0.05 -0.04 + 35 1 -0.02 -0.14 0.03 -0.01 -0.04 -0.01 -0.01 0.08 -0.10 + 36 1 -0.01 -0.14 0.04 -0.02 -0.05 0.01 0.03 0.12 -0.06 + 37 1 -0.02 -0.14 0.05 -0.02 -0.04 0.01 -0.04 0.07 0.01 + 38 16 -0.08 0.10 -0.04 -0.04 0.03 -0.01 -0.00 -0.00 -0.03 + 39 1 0.04 0.01 0.04 0.02 -0.02 0.04 0.03 -0.03 0.24 + 40 6 -0.08 0.18 0.01 -0.04 0.05 -0.01 0.08 -0.08 0.04 + 41 1 0.12 0.26 -0.04 0.02 0.07 -0.02 -0.03 -0.12 0.07 + 42 1 -0.17 0.36 -0.00 -0.06 0.10 -0.01 0.11 -0.19 0.09 + 43 1 -0.24 0.16 0.05 -0.09 0.04 0.00 0.21 -0.06 0.01 + 44 16 -0.02 -0.02 -0.01 0.04 0.05 0.02 0.00 0.00 0.00 + 45 6 0.02 0.02 0.01 -0.04 -0.05 -0.02 0.00 0.00 -0.00 + 46 6 0.02 0.03 0.01 -0.06 -0.08 -0.02 0.00 -0.00 -0.00 + 47 6 0.02 0.03 0.01 -0.06 -0.07 -0.02 -0.00 -0.00 -0.00 + 48 6 0.02 0.02 0.01 -0.05 -0.06 -0.02 0.00 -0.00 -0.00 + 49 1 0.03 0.04 0.01 -0.07 -0.09 -0.03 0.00 0.00 -0.00 + 50 6 0.02 0.02 0.01 -0.04 -0.05 -0.02 -0.00 -0.00 -0.01 + 51 1 0.02 0.03 0.01 -0.06 -0.08 -0.03 -0.00 -0.00 -0.01 + 52 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.00 0.00 -0.00 + 53 1 0.02 0.02 0.01 -0.05 -0.06 -0.02 0.00 0.00 -0.00 + 54 1 0.01 0.02 0.01 -0.04 -0.05 -0.02 -0.00 -0.00 -0.01 + 55 6 -0.01 -0.01 -0.00 0.02 0.04 0.00 0.01 0.02 0.00 + 56 1 -0.05 -0.01 0.04 0.09 0.05 -0.09 -0.09 0.07 0.05 + 57 1 -0.02 -0.06 -0.04 0.05 0.12 0.08 0.00 -0.07 -0.04 + 58 1 0.03 0.01 -0.01 -0.03 -0.00 0.03 0.10 0.08 0.01 + 22 23 24 + A A A + Frequencies -- 177.5268 178.9643 201.9451 + Red. masses -- 1.0443 11.6813 5.8475 + Frc consts -- 0.0194 0.2204 0.1405 + IR Inten -- 3.1025 142.0357 1.6884 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.01 -0.00 0.08 -0.03 -0.03 -0.11 -0.13 -0.04 + 2 6 0.00 0.00 0.00 0.07 -0.03 -0.01 -0.14 -0.17 -0.05 + 3 6 0.01 0.01 0.00 0.05 -0.06 -0.01 0.07 0.08 0.01 + 4 6 0.00 0.01 0.00 0.08 -0.09 -0.03 0.22 0.26 0.04 + 5 6 -0.01 -0.00 -0.00 0.08 -0.08 -0.05 0.24 0.28 0.05 + 6 6 -0.01 -0.01 -0.00 0.09 -0.07 -0.05 0.13 0.15 0.02 + 7 1 -0.02 -0.02 -0.00 0.08 0.00 -0.05 -0.28 -0.34 -0.08 + 8 1 0.00 0.01 0.00 0.07 -0.01 -0.00 -0.35 -0.43 -0.09 + 9 1 0.02 0.02 0.00 0.05 -0.06 -0.01 0.03 0.03 0.00 + 10 1 -0.02 -0.02 -0.00 0.09 -0.07 -0.06 0.12 0.15 0.02 + 11 53 0.00 -0.00 -0.00 -0.10 0.10 -0.02 -0.02 -0.01 0.00 + 12 6 -0.00 0.00 -0.00 0.18 -0.19 0.09 0.05 0.03 0.00 + 13 8 -0.01 0.01 -0.00 0.29 -0.31 0.04 -0.05 -0.10 -0.02 + 14 8 -0.01 0.00 -0.01 0.16 -0.16 0.33 -0.05 -0.10 -0.01 + 15 6 0.00 -0.00 0.01 -0.11 0.07 -0.06 0.00 0.00 0.00 + 16 6 0.00 -0.00 0.01 -0.10 -0.02 -0.06 0.00 -0.00 -0.00 + 17 6 0.00 -0.00 0.01 -0.12 -0.04 -0.04 0.01 -0.00 -0.01 + 18 6 0.01 -0.01 0.01 -0.14 0.03 0.00 0.01 -0.00 -0.01 + 19 6 -0.00 0.00 0.01 -0.06 -0.07 -0.03 0.01 -0.00 -0.01 + 20 6 0.00 -0.01 -0.00 -0.06 0.09 0.03 0.01 -0.01 -0.00 + 21 1 0.01 -0.01 0.01 -0.21 0.05 0.00 0.01 0.00 -0.01 + 22 6 -0.00 0.00 0.00 0.02 -0.02 0.00 0.01 -0.01 -0.00 + 23 1 -0.00 0.00 0.01 -0.06 -0.14 -0.04 0.01 -0.00 -0.02 + 24 6 -0.00 -0.00 -0.01 0.02 0.08 0.02 0.01 -0.01 0.00 + 25 1 0.01 -0.01 -0.01 -0.07 0.16 0.05 0.00 -0.01 0.00 + 26 1 -0.01 0.01 -0.00 0.08 -0.04 0.00 0.01 -0.01 -0.00 + 27 1 -0.00 -0.00 -0.01 0.09 0.14 0.02 0.00 -0.02 0.01 + 28 6 -0.00 0.00 -0.00 0.02 0.04 -0.02 -0.01 -0.01 0.00 + 29 6 -0.00 0.00 -0.00 0.02 -0.01 -0.01 -0.01 0.00 0.00 + 30 6 -0.00 0.00 -0.00 0.02 0.04 -0.02 -0.01 -0.01 0.00 + 31 6 0.00 0.00 -0.00 0.01 0.07 -0.02 -0.01 -0.01 0.00 + 32 6 0.00 0.00 -0.00 0.02 0.04 -0.03 -0.01 -0.01 0.00 + 33 6 -0.00 -0.00 -0.00 0.01 0.06 -0.03 -0.01 -0.01 0.00 + 34 1 -0.00 0.00 -0.00 0.03 0.03 -0.02 -0.01 -0.00 0.00 + 35 1 -0.00 0.00 -0.00 0.02 0.04 -0.02 -0.00 -0.00 -0.00 + 36 1 0.00 0.00 -0.00 0.01 0.07 -0.02 -0.01 -0.02 0.00 + 37 1 -0.00 -0.00 0.00 0.01 0.07 -0.03 -0.01 -0.01 0.00 + 38 16 -0.00 0.00 -0.00 0.05 -0.07 0.03 -0.01 0.00 -0.00 + 39 1 0.00 -0.00 0.01 -0.12 0.07 -0.10 -0.00 0.01 0.00 + 40 6 0.00 -0.00 0.00 0.05 -0.07 -0.01 -0.01 0.01 -0.00 + 41 1 0.00 -0.00 0.00 -0.04 -0.10 0.02 -0.00 0.01 -0.01 + 42 1 0.00 -0.00 0.00 0.08 -0.14 -0.01 -0.02 0.02 -0.00 + 43 1 0.00 -0.00 0.00 0.12 -0.06 -0.03 -0.03 0.01 0.00 + 44 16 0.01 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 0.01 + 45 6 -0.01 0.00 0.01 0.00 0.01 0.00 -0.02 -0.03 -0.01 + 46 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.04 -0.05 -0.01 + 47 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.01 + 48 6 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.02 -0.02 -0.01 + 49 1 -0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.05 -0.07 -0.02 + 50 6 -0.01 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 + 51 1 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 + 52 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.01 0.00 + 53 1 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 + 54 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 + 55 6 0.02 0.01 -0.00 0.00 0.00 -0.00 0.02 0.03 0.01 + 56 1 0.49 -0.19 -0.30 0.14 -0.06 -0.09 0.02 0.04 -0.01 + 57 1 0.05 0.51 0.26 0.01 0.15 0.08 0.03 0.03 0.02 + 58 1 -0.45 -0.30 0.01 -0.14 -0.09 0.00 0.02 0.03 0.01 + 25 26 27 + A A A + Frequencies -- 218.6225 248.8298 251.3743 + Red. masses -- 7.3428 5.0115 7.8777 + Frc consts -- 0.2068 0.1828 0.2933 + IR Inten -- 27.9895 1.4232 17.8117 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.03 0.01 -0.03 0.00 -0.00 0.01 -0.15 0.16 -0.24 + 2 6 -0.04 0.01 -0.01 0.00 -0.00 0.00 -0.17 0.18 -0.14 + 3 6 0.00 0.01 0.02 0.00 0.00 -0.00 -0.08 0.07 -0.04 + 4 6 0.03 0.01 0.02 -0.00 0.00 0.00 0.06 -0.06 -0.09 + 5 6 0.03 0.01 -0.00 -0.00 0.00 0.00 0.06 -0.06 -0.12 + 6 6 0.01 0.02 -0.03 -0.00 -0.00 0.01 -0.03 0.04 -0.26 + 7 1 -0.06 -0.00 -0.05 0.00 -0.01 0.01 -0.19 0.23 -0.30 + 8 1 -0.07 0.00 -0.00 0.01 -0.00 0.00 -0.23 0.26 -0.11 + 9 1 -0.01 0.01 0.05 0.00 0.00 -0.01 -0.12 0.08 0.14 + 10 1 0.02 0.02 -0.06 0.00 0.00 0.01 0.00 0.02 -0.39 + 11 53 0.09 -0.06 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.12 + 12 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.10 -0.06 -0.12 + 13 8 -0.07 0.00 -0.01 0.00 0.01 0.00 0.09 -0.04 -0.10 + 14 8 0.01 0.01 -0.09 -0.00 0.00 0.00 0.12 -0.06 -0.15 + 15 6 -0.10 -0.04 -0.05 0.02 0.02 -0.01 0.02 -0.02 0.15 + 16 6 -0.12 0.00 -0.02 0.02 0.02 0.04 0.00 -0.01 0.02 + 17 6 -0.21 -0.01 0.02 0.05 0.08 -0.02 0.01 0.01 -0.03 + 18 6 -0.25 0.09 0.09 0.06 0.09 -0.04 0.02 0.01 -0.04 + 19 6 -0.20 -0.03 0.05 0.03 0.11 -0.03 0.03 0.00 -0.04 + 20 6 -0.16 0.20 0.07 0.01 0.03 0.00 0.01 -0.01 -0.00 + 21 1 -0.35 0.10 0.10 0.09 0.11 -0.07 0.02 0.03 -0.04 + 22 6 -0.11 0.07 0.04 -0.02 0.05 0.01 0.03 -0.01 -0.01 + 23 1 -0.22 -0.08 0.06 0.05 0.16 -0.05 0.04 0.00 -0.05 + 24 6 -0.08 0.23 0.02 -0.06 -0.03 0.07 0.01 -0.03 0.02 + 25 1 -0.15 0.26 0.07 0.01 0.00 0.00 0.00 -0.00 0.02 + 26 1 -0.03 0.05 0.04 -0.04 0.04 0.03 0.03 -0.02 -0.00 + 27 1 0.02 0.34 -0.03 -0.12 -0.11 0.13 -0.01 -0.06 0.06 + 28 6 0.03 0.01 -0.03 -0.15 -0.07 -0.10 -0.00 -0.00 0.00 + 29 6 0.04 -0.06 -0.01 -0.12 -0.07 -0.14 -0.00 -0.00 0.00 + 30 6 0.03 0.01 -0.02 -0.09 -0.06 -0.16 -0.00 -0.00 0.00 + 31 6 0.02 0.08 -0.03 -0.03 -0.02 -0.12 -0.00 -0.00 0.00 + 32 6 0.03 0.07 -0.04 -0.04 -0.01 -0.04 -0.00 -0.00 0.00 + 33 6 0.02 0.08 -0.04 -0.12 -0.04 -0.03 -0.00 -0.00 0.00 + 34 1 0.05 0.00 -0.03 -0.20 -0.11 -0.08 -0.00 -0.00 0.00 + 35 1 0.04 -0.00 -0.03 -0.06 -0.08 -0.20 -0.00 0.00 0.00 + 36 1 0.01 0.11 -0.03 0.03 -0.01 -0.13 -0.00 -0.01 0.00 + 37 1 0.01 0.10 -0.04 -0.14 -0.05 0.03 -0.00 0.00 0.00 + 38 16 0.05 -0.08 0.04 0.13 -0.06 0.13 0.01 -0.01 0.01 + 39 1 -0.08 -0.04 -0.09 0.02 0.02 -0.08 0.03 -0.02 0.18 + 40 6 0.06 -0.07 -0.02 0.15 0.05 0.18 -0.00 0.00 0.00 + 41 1 -0.05 -0.12 0.03 0.24 0.08 0.17 -0.00 0.00 -0.00 + 42 1 0.10 -0.16 -0.01 0.04 0.02 0.42 -0.00 0.00 -0.00 + 43 1 0.15 -0.07 -0.05 0.35 0.12 0.15 -0.01 0.00 0.00 + 44 16 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 + 45 6 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.01 0.00 + 46 6 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.01 0.00 + 47 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 + 48 6 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 + 49 1 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.01 0.00 + 50 6 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 + 51 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 + 52 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 53 1 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 + 54 1 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 + 55 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.01 -0.00 + 56 1 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.02 0.01 -0.02 + 57 1 -0.00 -0.00 -0.00 0.02 -0.02 -0.00 0.01 0.02 0.01 + 58 1 -0.00 -0.00 -0.00 0.02 0.00 -0.02 -0.00 0.00 -0.00 + 28 29 30 + A A A + Frequencies -- 251.5331 294.1596 302.3690 + Red. masses -- 4.6905 4.6889 8.6975 + Frc consts -- 0.1748 0.2390 0.4685 + IR Inten -- 0.1082 5.2893 2.0524 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.05 -0.05 -0.02 + 2 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.11 -0.05 -0.20 + 3 6 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.05 -0.29 + 4 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.14 0.15 -0.21 + 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.16 0.13 -0.05 + 6 6 0.00 0.00 0.00 0.01 -0.00 0.00 -0.10 0.07 0.04 + 7 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.13 -0.14 0.09 + 8 1 0.01 0.00 0.00 -0.01 -0.01 0.01 0.22 -0.12 -0.24 + 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.06 -0.47 + 10 1 0.00 0.00 0.00 0.00 -0.00 0.02 -0.13 0.08 0.15 + 11 53 -0.00 0.00 -0.00 -0.00 0.01 -0.03 0.03 -0.04 0.07 + 12 6 -0.00 -0.00 0.00 -0.01 0.01 0.02 -0.08 0.08 -0.08 + 13 8 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.16 -0.10 -0.21 + 14 8 -0.00 0.00 0.00 -0.02 0.01 0.03 -0.19 0.10 0.30 + 15 6 -0.00 -0.00 -0.00 -0.01 -0.10 0.20 -0.00 -0.01 -0.05 + 16 6 -0.00 -0.00 -0.00 -0.02 -0.07 0.08 0.00 0.00 -0.00 + 17 6 -0.00 -0.01 0.00 0.04 0.06 -0.02 0.01 0.01 0.02 + 18 6 -0.00 -0.01 0.00 0.08 0.13 -0.08 0.01 0.00 0.02 + 19 6 -0.00 -0.01 0.00 0.05 0.14 -0.08 -0.01 0.02 0.02 + 20 6 0.00 -0.00 -0.00 0.01 0.05 -0.01 0.00 0.00 0.00 + 21 1 -0.00 -0.01 0.01 0.12 0.18 -0.13 0.02 -0.00 0.02 + 22 6 0.00 -0.00 0.00 -0.01 0.07 -0.01 -0.02 0.02 0.01 + 23 1 -0.00 -0.01 0.01 0.07 0.21 -0.10 -0.01 0.03 0.03 + 24 6 0.00 0.00 -0.01 -0.09 -0.06 0.11 -0.01 0.01 -0.00 + 25 1 0.00 -0.00 -0.00 0.01 0.03 -0.01 0.01 -0.01 -0.01 + 26 1 0.00 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-0.01 + 44 16 0.16 -0.08 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 + 45 6 -0.14 0.08 0.10 0.01 0.01 0.00 -0.00 -0.01 -0.00 + 46 6 -0.15 0.10 0.07 0.00 0.01 0.00 -0.00 -0.00 -0.00 + 47 6 -0.13 0.05 0.12 0.00 0.01 0.00 -0.00 -0.01 -0.00 + 48 6 -0.10 0.08 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.00 + 49 1 -0.18 0.14 0.04 0.01 0.01 0.00 -0.00 -0.00 -0.00 + 50 6 -0.07 0.01 0.11 -0.01 -0.01 -0.00 0.00 0.00 0.00 + 51 1 -0.14 0.04 0.18 0.01 0.01 0.00 -0.01 -0.01 -0.01 + 52 6 -0.05 0.03 0.03 -0.01 -0.01 -0.00 0.01 0.01 0.00 + 53 1 -0.10 0.10 -0.04 -0.01 -0.01 -0.00 0.01 0.01 0.00 + 54 1 -0.04 -0.02 0.13 -0.01 -0.01 -0.00 0.00 0.01 -0.00 + 55 6 0.20 -0.11 -0.14 0.01 0.01 0.00 -0.00 -0.00 0.00 + 56 1 0.19 -0.12 -0.11 0.00 0.03 -0.02 0.01 -0.02 0.01 + 57 1 0.35 -0.37 -0.06 0.02 0.01 0.01 -0.01 0.00 -0.00 + 58 1 0.30 0.03 -0.41 0.02 0.01 0.01 -0.01 -0.01 -0.00 + 31 32 33 + A A A + Frequencies -- 309.5976 325.2028 352.6960 + Red. masses -- 3.9743 4.9874 5.8212 + Frc consts -- 0.2244 0.3108 0.4266 + IR Inten -- 3.1690 16.8050 3.1646 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 + 2 6 0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 + 3 6 0.01 0.01 0.01 0.00 0.01 -0.02 -0.00 -0.01 -0.00 + 4 6 -0.00 -0.01 0.00 -0.03 0.02 -0.01 -0.00 0.01 0.00 + 5 6 -0.01 -0.02 -0.00 -0.01 0.01 -0.02 0.01 0.01 -0.01 + 6 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 + 7 1 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.01 + 8 1 0.01 0.03 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 + 9 1 0.02 0.03 0.02 0.01 0.01 -0.04 -0.01 -0.02 -0.01 + 10 1 -0.01 -0.02 -0.01 -0.01 -0.00 0.03 -0.01 -0.02 0.00 + 11 53 -0.00 0.00 0.00 0.01 -0.00 -0.03 0.00 -0.01 -0.02 + 12 6 0.00 -0.01 0.00 -0.04 0.03 0.02 -0.01 0.01 0.01 + 13 8 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 + 14 8 0.01 -0.00 -0.01 -0.05 0.03 0.08 -0.02 0.01 0.03 + 15 6 -0.00 -0.00 -0.01 0.04 -0.08 0.39 0.12 0.11 0.20 + 16 6 -0.00 -0.00 0.01 -0.01 -0.05 0.05 0.08 0.13 -0.05 + 17 6 0.01 0.00 0.01 -0.06 -0.03 -0.08 -0.05 -0.01 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0.20 -0.03 -0.07 -0.16 0.12 + 36 1 -0.00 0.02 -0.00 0.04 -0.13 0.02 -0.11 0.03 -0.01 + 37 1 -0.00 0.01 0.00 0.04 -0.10 0.00 -0.05 0.06 -0.05 + 38 16 -0.00 -0.00 -0.01 0.01 -0.04 0.05 0.13 0.14 -0.08 + 39 1 -0.01 -0.00 -0.02 0.05 -0.10 0.54 0.17 0.10 0.25 + 40 6 -0.00 -0.01 0.00 0.02 0.07 -0.04 -0.07 -0.04 0.17 + 41 1 -0.02 -0.02 0.01 0.19 0.16 -0.15 -0.15 -0.10 0.27 + 42 1 0.01 -0.02 -0.00 -0.05 0.20 -0.03 -0.07 -0.14 0.28 + 43 1 0.01 -0.01 -0.01 -0.12 0.11 0.04 0.14 -0.04 0.09 + 44 16 0.04 0.05 0.02 0.01 0.00 0.00 -0.00 -0.01 0.00 + 45 6 -0.13 -0.18 -0.06 -0.01 -0.01 -0.00 0.00 0.00 0.00 + 46 6 -0.09 -0.11 -0.04 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 + 47 6 -0.09 -0.12 -0.04 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 + 48 6 0.10 0.14 0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 + 49 1 -0.14 -0.19 -0.06 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 + 50 6 0.10 0.13 0.03 0.00 0.01 0.00 0.00 0.01 0.00 + 51 1 -0.15 -0.20 -0.06 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 + 52 6 0.15 0.21 0.05 0.01 0.02 0.00 0.00 0.01 -0.00 + 53 1 0.13 0.18 0.04 0.00 0.01 0.00 -0.01 -0.01 -0.00 + 54 1 0.12 0.17 0.04 0.01 0.01 0.00 0.00 0.01 0.00 + 55 6 -0.09 -0.13 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 + 56 1 -0.04 -0.42 0.27 -0.00 -0.03 0.01 0.00 -0.01 0.00 + 57 1 -0.24 -0.16 -0.24 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 + 58 1 -0.24 -0.18 -0.19 -0.02 -0.01 -0.02 -0.00 -0.00 -0.01 + 34 35 36 + A A A + Frequencies -- 375.5655 378.5231 387.7769 + Red. masses -- 3.3415 2.9363 9.4890 + Frc consts -- 0.2777 0.2479 0.8407 + IR Inten -- 0.5906 0.4009 16.5903 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 6 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 7 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 8 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 9 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 10 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 11 53 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 13 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 14 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 15 6 -0.03 -0.04 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 + 16 6 -0.03 -0.02 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 17 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 18 6 -0.00 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 + 19 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 + 20 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 21 1 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.00 + 22 6 0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 23 1 0.02 -0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.01 + 24 6 0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 25 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 + 26 1 0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 + 27 1 0.01 -0.03 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 28 6 0.12 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 29 6 0.06 -0.01 0.12 -0.00 0.00 -0.00 0.00 0.00 0.00 + 30 6 0.02 -0.01 0.13 0.00 -0.00 -0.00 0.00 0.00 0.00 + 31 6 -0.10 -0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 32 6 -0.06 0.01 -0.17 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 33 6 -0.01 -0.00 -0.18 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 34 1 0.29 0.02 -0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 + 35 1 -0.01 -0.02 0.22 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 36 1 -0.27 -0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 37 1 0.02 0.00 -0.27 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 38 16 -0.11 0.04 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 39 1 -0.04 -0.04 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 + 40 6 0.18 0.04 0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 41 1 0.29 0.05 0.11 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 42 1 0.05 -0.01 0.40 0.00 0.00 -0.00 0.00 0.00 0.00 + 43 1 0.49 0.11 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 44 16 0.00 0.00 -0.00 -0.06 0.04 0.02 0.11 -0.19 0.33 + 45 6 0.00 0.00 -0.00 0.11 -0.06 -0.08 0.06 -0.08 0.11 + 46 6 0.00 0.00 0.00 0.11 -0.06 0.04 0.08 0.00 -0.10 + 47 6 0.00 0.00 -0.00 0.03 -0.01 -0.13 -0.08 0.08 -0.02 + 48 6 -0.00 -0.00 0.00 -0.08 -0.01 0.14 0.02 0.03 -0.13 + 49 1 0.00 0.00 0.00 0.23 -0.14 0.12 -0.01 0.11 -0.16 + 50 6 -0.00 0.00 0.00 -0.10 0.11 -0.00 -0.11 0.12 -0.06 + 51 1 0.00 0.00 -0.00 0.03 -0.00 -0.28 -0.06 0.12 -0.21 + 52 6 -0.00 -0.00 0.00 -0.12 0.06 0.10 -0.12 0.14 -0.24 + 53 1 -0.00 -0.00 0.00 -0.11 -0.06 0.27 0.00 0.00 0.02 + 54 1 -0.00 0.00 -0.00 -0.19 0.23 -0.07 -0.02 0.07 -0.00 + 55 6 0.00 -0.00 0.00 0.14 -0.08 -0.08 -0.11 0.15 -0.32 + 56 1 0.00 0.00 -0.00 0.23 -0.14 -0.11 -0.10 0.15 -0.32 + 57 1 0.00 -0.00 0.00 0.33 -0.30 0.07 -0.08 0.11 -0.30 + 58 1 0.00 0.00 -0.00 0.17 0.03 -0.41 -0.10 0.17 -0.36 + 37 38 39 + A A A + Frequencies -- 407.2676 418.5077 419.6179 + Red. masses -- 5.2401 4.8774 3.3503 + Frc consts -- 0.5121 0.5033 0.3476 + IR Inten -- 4.3687 5.1427 2.0678 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.01 -0.04 -0.09 0.03 0.19 0.04 -0.01 -0.08 + 2 6 0.01 -0.01 -0.02 -0.06 0.03 0.09 0.03 -0.01 -0.04 + 3 6 0.02 -0.00 -0.00 -0.08 0.07 0.03 0.03 -0.04 -0.02 + 4 6 -0.00 -0.01 0.00 -0.02 0.02 -0.02 0.02 -0.00 0.01 + 5 6 0.01 -0.01 -0.03 -0.06 0.03 0.11 0.03 -0.01 -0.05 + 6 6 0.02 -0.00 -0.03 -0.06 0.03 0.17 0.02 -0.02 -0.08 + 7 1 0.01 -0.01 -0.05 -0.08 0.02 0.20 0.04 -0.00 -0.09 + 8 1 -0.00 0.00 -0.01 0.01 -0.03 0.06 -0.00 0.01 -0.03 + 9 1 0.04 0.01 -0.01 -0.08 0.07 0.07 0.02 -0.05 -0.04 + 10 1 0.03 0.01 -0.03 -0.06 0.04 0.15 0.01 -0.04 -0.07 + 11 53 0.01 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 0.00 0.01 + 12 6 -0.02 0.01 0.02 0.07 -0.03 -0.11 -0.03 0.02 0.05 + 13 8 -0.03 0.02 0.03 0.14 -0.09 -0.15 -0.07 0.04 0.07 + 14 8 -0.02 0.01 0.03 0.07 -0.03 -0.11 -0.03 0.01 0.05 + 15 6 -0.01 0.00 0.04 0.01 0.00 0.02 -0.01 0.01 -0.02 + 16 6 -0.02 0.04 0.07 0.01 -0.00 0.00 -0.00 -0.00 -0.01 + 17 6 -0.03 0.01 -0.05 -0.00 -0.00 -0.01 0.01 0.00 0.01 + 18 6 -0.04 -0.04 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0.04 0.00 + 36 1 0.11 0.23 -0.03 -0.05 0.17 -0.02 0.00 -0.03 0.00 + 37 1 0.02 -0.25 0.18 0.04 -0.18 0.01 -0.01 0.04 -0.01 + 38 16 -0.10 0.13 0.17 0.00 -0.00 -0.00 0.00 -0.01 -0.01 + 39 1 -0.01 0.00 -0.06 0.02 -0.00 0.03 -0.01 0.01 -0.03 + 40 6 0.06 -0.03 -0.14 -0.00 0.00 0.01 -0.00 0.00 0.01 + 41 1 -0.12 -0.12 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 + 42 1 0.17 -0.10 -0.30 -0.01 0.01 0.02 -0.01 0.00 0.01 + 43 1 0.03 -0.11 -0.18 0.00 0.01 0.01 -0.00 0.00 0.01 + 44 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 + 45 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 + 46 6 0.00 0.00 0.00 0.03 0.05 0.01 0.10 0.16 0.04 + 47 6 -0.00 -0.00 -0.00 -0.04 -0.05 -0.01 -0.11 -0.15 -0.03 + 48 6 -0.00 -0.00 -0.00 -0.03 -0.05 -0.02 -0.10 -0.15 -0.05 + 49 1 0.00 0.01 0.00 0.07 0.11 0.03 0.22 0.35 0.08 + 50 6 0.00 0.00 0.00 0.04 0.04 0.01 0.12 0.14 0.04 + 51 1 -0.01 -0.01 -0.00 -0.08 -0.11 -0.02 -0.23 -0.31 -0.06 + 52 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 + 53 1 -0.01 -0.01 -0.00 -0.08 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0.38 0.46 0.09 + 10 1 0.02 -0.03 -0.08 -0.02 -0.04 -0.02 0.38 0.46 0.08 + 11 53 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 + 12 6 -0.03 0.02 0.05 -0.00 0.01 0.01 -0.06 -0.07 -0.01 + 13 8 -0.07 0.04 0.07 -0.02 0.01 0.02 0.02 0.04 0.01 + 14 8 -0.03 0.01 0.05 -0.01 0.00 0.01 0.02 0.03 0.01 + 15 6 -0.01 0.01 -0.03 0.01 0.00 -0.01 -0.00 -0.00 -0.00 + 16 6 0.00 -0.00 -0.02 0.01 -0.01 -0.02 0.00 -0.00 0.00 + 17 6 0.01 0.00 0.02 0.01 -0.01 0.01 -0.00 -0.00 0.00 + 18 6 0.08 0.11 -0.09 -0.03 -0.04 0.07 -0.00 0.00 -0.00 + 19 6 -0.07 -0.09 0.12 0.03 0.07 -0.05 -0.00 0.00 -0.00 + 20 6 -0.06 -0.10 0.10 0.04 0.06 -0.05 0.00 0.00 -0.00 + 21 1 0.18 0.23 -0.22 -0.08 -0.10 0.13 -0.00 0.00 -0.00 + 22 6 0.05 0.11 -0.09 -0.05 -0.04 0.05 -0.00 0.00 -0.00 + 23 1 -0.15 -0.19 0.24 0.08 0.16 -0.11 0.00 0.00 -0.00 + 24 6 -0.01 0.01 0.00 -0.02 0.01 0.01 -0.00 -0.00 0.00 + 25 1 -0.14 -0.22 0.20 0.09 0.11 -0.12 0.00 0.00 -0.00 + 26 1 0.13 0.24 -0.22 -0.09 -0.10 0.11 0.00 0.00 -0.00 + 27 1 -0.01 0.01 -0.01 -0.03 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-0.17 -0.03 0.00 0.01 0.00 + 2 6 -0.02 -0.03 -0.01 0.16 0.19 0.04 -0.00 -0.01 -0.00 + 3 6 0.01 0.01 -0.01 -0.07 -0.09 -0.01 0.00 0.00 -0.00 + 4 6 0.02 0.03 0.00 -0.13 -0.17 -0.03 0.00 0.01 0.00 + 5 6 -0.04 -0.03 -0.01 0.22 0.26 0.05 -0.01 -0.01 -0.00 + 6 6 -0.01 -0.01 -0.00 0.03 0.02 0.00 -0.00 0.00 0.00 + 7 1 0.06 0.07 0.02 -0.35 -0.43 -0.08 0.01 0.01 0.00 + 8 1 -0.05 -0.07 -0.02 0.34 0.43 0.09 -0.01 -0.01 -0.00 + 9 1 0.01 0.01 -0.01 -0.12 -0.15 -0.02 0.00 0.01 -0.00 + 10 1 -0.00 0.00 -0.00 -0.04 -0.06 -0.01 -0.00 0.00 0.00 + 11 53 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 + 12 6 0.02 0.01 0.01 -0.08 -0.09 -0.02 0.00 0.00 0.00 + 13 8 -0.01 -0.01 0.01 0.03 0.03 -0.00 -0.00 -0.00 0.00 + 14 8 0.00 -0.01 -0.01 0.03 0.05 0.01 0.00 -0.00 -0.00 + 15 6 -0.12 0.03 -0.06 -0.02 0.01 -0.01 -0.00 0.01 -0.01 + 16 6 -0.08 -0.04 0.20 -0.01 -0.01 0.03 -0.00 -0.00 0.00 + 17 6 -0.18 -0.17 0.16 -0.03 -0.03 0.03 -0.01 -0.01 0.01 + 18 6 -0.04 -0.01 -0.08 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 + 19 6 0.02 -0.02 -0.05 0.00 -0.00 -0.01 0.00 0.00 -0.00 + 20 6 0.04 0.07 -0.10 0.01 0.01 -0.02 0.00 0.00 -0.00 + 21 1 0.06 0.13 -0.22 0.01 0.02 -0.04 0.00 0.00 -0.01 + 22 6 0.11 0.04 -0.09 0.02 0.01 -0.01 0.00 0.00 -0.00 + 23 1 0.12 0.05 -0.22 0.02 0.01 -0.04 0.00 0.00 -0.01 + 24 6 -0.03 -0.16 0.12 -0.01 -0.03 0.02 -0.00 -0.01 0.00 + 25 1 0.13 0.28 -0.21 0.02 0.05 -0.04 0.01 0.01 -0.01 + 26 1 0.22 0.20 -0.24 0.04 0.03 -0.04 0.01 0.01 -0.01 + 27 1 -0.08 -0.26 0.24 -0.02 -0.04 0.04 -0.01 -0.01 0.01 + 28 6 0.01 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 29 6 0.04 -0.05 -0.02 0.00 -0.01 -0.00 0.00 -0.00 0.00 + 30 6 -0.02 0.03 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 31 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 + 32 6 -0.01 -0.07 0.04 0.00 -0.01 0.00 0.00 -0.00 0.00 + 33 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 + 34 1 -0.04 0.13 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 + 35 1 -0.05 0.13 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 + 36 1 -0.00 0.12 -0.03 -0.00 0.02 -0.00 -0.00 0.00 -0.00 + 37 1 -0.00 0.10 -0.02 -0.00 0.02 -0.00 -0.00 0.00 -0.00 + 38 16 0.06 0.12 -0.02 0.00 0.01 -0.00 -0.00 0.00 0.00 + 39 1 -0.14 0.04 -0.18 -0.03 0.02 -0.04 0.00 0.01 -0.00 + 40 6 -0.04 -0.00 0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 + 41 1 0.01 0.03 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.00 + 42 1 -0.06 0.04 0.04 -0.01 0.01 0.00 -0.00 0.00 -0.00 + 43 1 -0.09 0.02 0.07 -0.01 0.00 0.01 -0.00 0.00 0.00 + 44 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 + 45 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.15 0.20 0.06 + 46 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 + 47 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.01 + 48 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.06 -0.02 + 49 1 0.02 0.02 0.01 -0.01 -0.02 -0.00 -0.25 -0.32 -0.10 + 50 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.06 -0.02 + 51 1 0.02 0.02 0.01 -0.01 -0.01 -0.00 -0.24 -0.33 -0.10 + 52 6 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.12 0.17 0.04 + 53 1 0.02 0.02 0.01 -0.02 -0.02 -0.00 -0.27 -0.36 -0.10 + 54 1 0.01 0.02 0.01 -0.01 -0.01 -0.00 -0.25 -0.35 -0.11 + 55 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 56 1 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.02 -0.17 0.18 + 57 1 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.09 -0.02 -0.12 + 58 1 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.08 -0.03 -0.09 + 46 47 48 + A A A + Frequencies -- 512.4749 539.0135 574.2733 + Red. masses -- 2.7931 8.0849 5.5501 + Frc consts -- 0.4322 1.3840 1.0784 + IR Inten -- 37.1367 3.6622 21.5712 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.00 -0.00 -0.03 0.04 0.01 0.01 -0.00 + 2 6 0.00 -0.00 -0.00 0.06 0.00 -0.18 -0.01 -0.01 0.01 + 3 6 0.00 0.00 -0.00 -0.05 0.07 -0.26 0.01 0.00 0.01 + 4 6 -0.00 -0.00 -0.00 -0.12 0.09 -0.12 0.00 -0.01 0.01 + 5 6 -0.00 0.00 -0.00 -0.19 0.16 -0.02 -0.00 -0.01 -0.00 + 6 6 -0.00 0.00 0.00 -0.16 0.12 0.08 0.00 -0.01 -0.00 + 7 1 0.00 -0.00 0.00 0.09 -0.15 0.18 0.02 0.02 -0.00 + 8 1 0.00 -0.00 -0.01 0.21 -0.07 -0.22 -0.02 -0.01 0.01 + 9 1 0.00 0.00 -0.01 -0.01 0.07 -0.41 0.02 0.02 0.02 + 10 1 -0.00 0.00 0.00 -0.18 0.14 0.21 0.01 0.00 -0.01 + 11 53 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 + 12 6 0.00 -0.00 0.00 0.13 -0.14 0.18 -0.00 0.01 -0.00 + 13 8 -0.00 0.00 0.01 -0.08 0.01 0.33 0.01 0.01 -0.01 + 14 8 0.00 -0.00 -0.00 0.25 -0.17 -0.14 -0.01 0.00 0.00 + 15 6 -0.00 0.00 -0.01 0.02 0.01 0.05 0.19 0.37 0.02 + 16 6 0.01 -0.03 -0.02 0.02 0.00 0.01 0.20 0.10 -0.10 + 17 6 -0.03 -0.07 0.06 0.01 0.00 -0.02 -0.04 -0.16 0.07 + 18 6 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.02 -0.02 0.03 + 19 6 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.07 -0.04 -0.03 + 20 6 0.02 0.04 -0.02 -0.00 0.00 0.01 0.05 0.08 -0.02 + 21 1 0.02 0.06 -0.03 -0.02 -0.01 0.00 -0.00 0.14 -0.10 + 22 6 0.00 0.03 -0.03 -0.00 -0.01 0.00 0.01 0.05 -0.07 + 23 1 0.02 0.07 -0.04 -0.01 -0.01 -0.01 0.01 0.11 -0.12 + 24 6 -0.04 -0.02 0.04 0.00 0.01 -0.00 -0.09 -0.02 0.10 + 25 1 0.06 0.08 -0.09 -0.01 -0.01 0.02 0.17 0.22 -0.20 + 26 1 0.05 0.08 -0.09 0.00 -0.02 0.01 0.19 0.17 -0.22 + 27 1 -0.06 -0.04 0.07 0.00 0.01 0.00 -0.09 -0.02 0.11 + 28 6 0.04 -0.03 0.01 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0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 47 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 48 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 49 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 + 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 + 52 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 53 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.01 + 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 + 55 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 56 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 + 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 49 50 51 + A A A + Frequencies -- 592.3770 624.7092 640.3479 + Red. masses -- 6.7406 5.8550 5.4272 + Frc consts -- 1.3936 1.3463 1.3112 + IR Inten -- 3.7560 6.0028 45.9642 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 2 6 -0.00 0.01 -0.01 -0.00 -0.00 0.01 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0.14 -0.12 0.06 0.01 -0.00 0.00 + 21 1 -0.24 0.09 0.00 -0.12 -0.21 -0.13 -0.00 -0.00 -0.01 + 22 6 -0.09 -0.02 -0.05 0.02 0.13 0.23 -0.00 0.01 0.01 + 23 1 -0.21 -0.04 -0.06 -0.16 -0.13 -0.09 -0.01 0.00 -0.01 + 24 6 -0.10 0.19 0.07 0.16 0.01 -0.00 0.00 0.00 0.01 + 25 1 0.02 -0.06 0.13 0.00 -0.08 0.31 0.01 0.00 0.00 + 26 1 0.11 -0.19 0.03 -0.03 -0.02 0.36 0.01 0.01 0.01 + 27 1 -0.10 0.18 0.08 -0.02 -0.10 -0.15 -0.01 -0.00 -0.01 + 28 6 0.01 -0.00 -0.01 0.02 0.03 0.03 -0.01 -0.00 0.00 + 29 6 0.01 -0.00 -0.01 0.02 0.04 -0.01 -0.00 -0.00 0.00 + 30 6 -0.00 -0.00 -0.01 0.03 0.03 -0.01 -0.00 -0.00 0.01 + 31 6 0.00 -0.00 -0.01 0.01 -0.03 -0.04 -0.00 0.00 0.01 + 32 6 -0.00 -0.00 0.01 -0.03 0.03 -0.01 0.00 0.00 -0.00 + 33 6 0.01 0.01 0.00 0.00 -0.03 0.00 -0.00 -0.00 0.00 + 34 1 -0.01 0.01 -0.01 0.04 -0.02 0.03 -0.00 -0.00 0.00 + 35 1 -0.01 0.01 -0.01 0.04 -0.03 0.02 -0.00 -0.00 0.00 + 36 1 0.02 0.01 -0.01 0.04 -0.13 -0.03 -0.01 0.00 0.01 + 37 1 0.01 0.03 -0.01 0.04 -0.13 -0.02 -0.01 -0.00 0.01 + 38 16 -0.02 0.05 -0.01 -0.03 -0.09 -0.03 0.00 0.00 -0.00 + 39 1 0.10 -0.10 -0.48 -0.12 0.27 -0.22 -0.00 -0.00 0.01 + 40 6 -0.01 -0.00 0.01 -0.02 0.00 0.02 0.01 0.00 -0.01 + 41 1 -0.02 -0.00 0.01 -0.05 -0.02 0.05 0.01 0.00 -0.01 + 42 1 -0.01 -0.00 0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 + 43 1 -0.02 -0.00 0.02 0.00 -0.01 -0.00 0.01 0.00 -0.01 + 44 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 -0.08 0.14 + 45 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.09 -0.16 + 46 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.12 0.12 -0.10 + 47 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.07 -0.20 + 48 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.14 0.11 -0.08 + 49 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.13 -0.06 + 50 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 -0.21 + 51 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 0.09 -0.13 + 52 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.07 0.10 + 53 1 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.10 0.17 -0.29 + 54 1 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.10 0.17 -0.31 + 55 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.11 -0.14 0.27 + 56 1 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.12 -0.16 0.29 + 57 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.12 -0.15 0.28 + 58 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.11 -0.14 0.27 + 52 53 54 + A A A + Frequencies -- 646.1412 651.0075 653.2382 + Red. masses -- 5.9745 5.4531 6.8863 + Frc consts -- 1.4696 1.3617 1.7313 + IR Inten -- 3.5758 8.8394 0.6077 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 + 2 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.02 + 3 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.04 -0.02 0.02 + 4 6 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.02 + 5 6 0.00 0.00 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.03 + 6 6 0.02 -0.03 -0.00 0.00 0.00 -0.00 -0.04 0.03 -0.00 + 7 1 -0.00 0.03 -0.01 0.00 0.00 -0.01 0.03 -0.01 0.01 + 8 1 0.02 -0.01 0.02 -0.01 -0.00 0.00 -0.04 0.01 -0.01 + 9 1 -0.02 0.03 -0.02 0.00 0.00 0.00 0.04 -0.02 0.03 + 10 1 0.04 -0.01 0.01 -0.01 -0.01 0.00 -0.05 0.02 -0.00 + 11 53 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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-0.02 -0.02 -0.10 + 30 6 0.11 0.04 -0.07 -0.13 0.02 0.17 -0.25 -0.06 -0.02 + 31 6 0.04 -0.03 -0.15 -0.05 -0.00 0.23 -0.05 0.02 0.22 + 32 6 -0.05 0.01 -0.00 0.08 0.06 -0.06 0.04 0.01 0.09 + 33 6 -0.02 -0.02 0.00 -0.10 -0.04 0.02 0.32 0.07 -0.04 + 34 1 0.06 0.02 0.07 -0.11 -0.07 0.00 0.00 -0.02 -0.27 + 35 1 0.10 0.02 -0.01 -0.09 -0.05 0.11 -0.22 -0.06 -0.10 + 36 1 0.08 -0.08 -0.15 -0.19 -0.14 0.28 0.08 0.07 0.19 + 37 1 0.02 -0.06 -0.09 -0.13 -0.15 0.22 0.30 0.10 -0.00 + 38 16 -0.07 -0.07 0.01 0.12 0.00 -0.13 -0.06 -0.03 0.01 + 39 1 -0.06 0.26 -0.24 -0.09 0.02 -0.15 -0.02 0.10 -0.03 + 40 6 -0.08 -0.00 0.06 0.21 0.02 -0.18 -0.03 0.01 0.09 + 41 1 -0.11 -0.02 0.08 0.21 0.01 -0.16 0.01 0.02 0.09 + 42 1 -0.07 -0.01 0.04 0.20 0.01 -0.16 -0.06 0.00 0.14 + 43 1 -0.09 -0.02 0.05 0.26 0.02 -0.20 0.01 0.03 0.09 + 44 16 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.00 + 45 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.05 -0.02 -0.04 + 46 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.03 0.03 -0.18 + 47 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.13 -0.11 0.06 + 48 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.14 0.12 -0.07 + 49 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.08 -0.01 -0.15 + 50 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.03 -0.02 0.17 + 51 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.14 -0.10 -0.00 + 52 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 0.02 0.03 + 53 1 -0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.14 0.10 -0.02 + 54 1 -0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.08 0.02 0.14 + 55 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.02 0.01 0.02 + 56 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.03 0.02 0.03 + 57 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.04 0.04 0.01 + 58 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.03 -0.01 0.06 + 55 56 57 + A A A + Frequencies -- 653.3522 659.8414 697.2633 + Red. masses -- 6.9373 6.7841 4.6921 + Frc consts -- 1.7447 1.7403 1.3440 + IR Inten -- 0.2642 14.2248 15.3205 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.00 0.03 -0.03 0.15 0.15 0.15 0.01 + 2 6 -0.00 -0.00 0.00 -0.05 -0.01 0.22 -0.11 -0.16 -0.01 + 3 6 0.01 0.00 0.00 -0.27 0.25 -0.11 0.13 0.15 0.05 + 4 6 -0.00 -0.00 0.00 -0.04 0.05 -0.18 -0.13 -0.12 -0.01 + 5 6 0.00 0.00 -0.00 0.07 0.01 -0.29 0.14 0.21 0.02 + 6 6 -0.00 0.00 -0.00 0.30 -0.24 0.01 -0.14 -0.14 -0.04 + 7 1 0.00 0.00 -0.00 -0.17 0.15 -0.10 0.20 0.21 0.02 + 8 1 -0.01 -0.01 0.00 0.18 -0.21 0.12 -0.32 -0.37 -0.04 + 9 1 0.01 0.00 0.00 -0.24 0.25 -0.22 0.20 0.23 0.03 + 10 1 -0.02 -0.01 0.00 0.25 -0.28 0.04 -0.34 -0.37 -0.06 + 11 53 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 + 12 6 -0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.15 -0.18 -0.02 + 13 8 0.00 0.00 -0.00 -0.06 0.05 0.03 0.06 0.03 0.01 + 14 8 0.00 0.00 -0.00 0.01 -0.01 0.04 0.04 0.05 -0.02 + 15 6 -0.00 0.06 0.00 -0.00 -0.02 -0.01 -0.00 -0.01 0.00 + 16 6 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.00 -0.01 -0.00 + 17 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 + 18 6 -0.00 0.02 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 + 19 6 0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 + 20 6 -0.02 0.00 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 + 21 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 + 22 6 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 + 23 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 + 24 6 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.01 0.00 + 25 1 -0.03 -0.01 0.01 0.03 0.01 -0.01 0.00 -0.01 0.00 + 26 1 -0.02 -0.03 0.00 0.01 0.03 -0.01 0.00 -0.01 0.00 + 27 1 0.02 -0.00 0.02 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 + 28 6 0.07 -0.01 -0.18 0.01 -0.01 -0.05 -0.00 -0.00 0.01 + 29 6 -0.01 -0.01 -0.06 -0.01 -0.00 -0.01 0.00 0.00 -0.00 + 30 6 -0.16 -0.04 -0.01 -0.04 -0.01 0.01 0.01 0.00 -0.00 + 31 6 -0.03 0.01 0.14 -0.01 0.01 0.05 0.00 0.00 -0.01 + 32 6 0.02 0.00 0.05 0.01 -0.00 0.01 0.00 -0.00 -0.00 + 33 6 0.20 0.04 -0.02 0.04 0.01 -0.01 -0.01 0.00 0.00 + 34 1 0.00 -0.01 -0.17 -0.01 -0.01 -0.04 0.00 -0.00 0.01 + 35 1 -0.14 -0.04 -0.06 -0.03 -0.01 -0.02 -0.00 -0.01 0.02 + 36 1 0.05 0.04 0.12 -0.00 0.02 0.04 0.01 0.00 -0.02 + 37 1 0.19 0.06 -0.00 0.03 0.02 0.01 -0.01 0.00 -0.00 + 38 16 -0.04 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 39 1 -0.01 0.06 -0.02 0.00 -0.02 -0.02 -0.01 -0.00 -0.01 + 40 6 -0.02 0.00 0.06 0.00 0.00 0.01 0.00 -0.00 -0.00 + 41 1 0.00 0.01 0.06 0.01 0.00 0.00 0.00 0.00 -0.01 + 42 1 -0.04 0.00 0.09 -0.00 0.00 0.02 0.00 0.00 -0.01 + 43 1 0.01 0.02 0.06 0.01 0.01 0.01 -0.01 -0.00 -0.00 + 44 16 -0.02 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 + 45 6 -0.08 0.04 0.06 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 + 46 6 -0.06 -0.05 0.30 0.00 0.00 -0.02 0.00 0.00 0.00 + 47 6 -0.21 0.19 -0.10 0.01 -0.01 0.01 0.00 0.00 0.00 + 48 6 0.22 -0.19 0.11 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 + 49 1 -0.13 0.02 0.24 0.01 0.00 -0.02 0.01 0.01 0.00 + 50 6 0.06 0.04 -0.29 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 + 51 1 -0.22 0.16 0.00 0.02 -0.01 -0.00 0.01 0.01 0.00 + 52 6 0.07 -0.04 -0.05 -0.00 0.00 0.00 0.00 0.01 0.00 + 53 1 0.23 -0.16 0.02 -0.02 0.01 -0.00 -0.00 -0.00 0.00 + 54 1 0.12 -0.03 -0.24 -0.01 0.01 0.01 -0.00 -0.01 -0.00 + 55 6 0.03 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 56 1 0.05 -0.03 -0.04 -0.00 0.00 0.01 -0.00 -0.00 0.01 + 57 1 0.07 -0.06 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 + 58 1 0.04 0.01 -0.10 -0.00 -0.00 0.01 -0.00 0.00 -0.00 + 58 59 60 + A A A + Frequencies -- 702.3737 717.9444 723.6436 + Red. masses -- 7.9819 1.9680 3.3438 + Frc consts -- 2.3200 0.5977 1.0317 + IR Inten -- 44.7312 56.5233 1.4537 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.18 -0.16 -0.22 -0.00 0.00 0.01 0.00 0.00 0.00 + 2 6 0.10 -0.09 0.29 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 + 3 6 -0.06 -0.03 0.17 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 4 6 -0.19 0.16 0.16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 5 6 -0.18 0.13 -0.24 0.00 -0.00 0.00 0.00 0.00 0.00 + 6 6 -0.03 0.09 -0.14 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 7 1 0.10 -0.07 -0.32 -0.00 0.00 0.01 0.00 0.00 0.00 + 8 1 -0.07 0.11 0.38 0.01 0.00 -0.01 -0.00 -0.01 -0.00 + 9 1 0.03 -0.04 -0.17 -0.00 0.00 0.00 0.00 0.00 0.00 + 10 1 -0.08 0.15 0.23 0.01 0.00 -0.01 -0.01 -0.01 -0.00 + 11 53 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 12 6 -0.05 0.08 0.12 0.00 0.00 -0.00 -0.00 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-0.00 -0.00 -0.01 -0.00 0.09 0.14 0.04 + 49 1 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.29 -0.38 -0.10 + 50 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.10 0.13 0.03 + 51 1 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.25 -0.36 -0.11 + 52 6 0.00 -0.00 0.00 0.01 0.01 0.00 -0.13 -0.18 -0.04 + 53 1 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.17 0.24 0.05 + 54 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.17 0.25 0.06 + 55 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.01 + 56 1 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.05 0.20 -0.23 + 57 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.10 0.00 0.16 + 58 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.10 0.02 0.12 + 61 62 63 + A A A + Frequencies -- 729.1351 732.4134 768.2652 + Red. masses -- 3.0524 3.6570 1.4583 + Frc consts -- 0.9561 1.1558 0.5071 + IR Inten -- 41.4726 39.1168 137.7376 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.03 -0.03 -0.01 + 2 6 -0.00 0.01 -0.01 0.00 -0.00 0.02 -0.05 -0.06 -0.01 + 3 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.02 -0.02 -0.00 + 4 6 0.01 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0.00 -0.00 0.00 0.00 0.00 0.00 + 58 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 64 65 66 + A A A + Frequencies -- 793.3521 816.0861 823.3965 + Red. masses -- 2.0248 4.9351 4.8324 + Frc consts -- 0.7509 1.9365 1.9303 + IR Inten -- 75.4103 4.6415 1.2975 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.03 0.00 + 2 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 + 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 4 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.05 -0.07 -0.01 + 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 + 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.02 0.00 + 7 1 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.13 -0.15 -0.04 + 8 1 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.07 -0.08 -0.01 + 9 1 0.00 0.00 -0.00 0.01 0.01 0.00 0.06 0.07 0.02 + 10 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.15 -0.16 -0.02 + 11 53 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 12 6 0.00 -0.00 -0.00 0.01 0.01 0.00 0.09 0.10 0.01 + 13 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 + 14 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.00 + 15 6 0.07 -0.04 -0.05 0.00 0.00 0.00 0.01 -0.00 0.00 + 16 6 0.04 0.01 -0.05 0.00 0.00 -0.00 0.00 0.02 -0.01 + 17 6 -0.10 -0.12 0.14 -0.00 -0.00 0.00 -0.01 -0.01 0.01 + 18 6 0.00 0.05 -0.08 -0.00 0.00 -0.00 0.01 0.00 -0.00 + 19 6 0.03 0.06 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 + 20 6 -0.04 0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 + 21 1 -0.05 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 + 22 6 0.01 0.02 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.01 + 23 1 -0.01 -0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 + 24 6 0.07 0.06 -0.08 0.00 0.00 -0.00 0.00 0.01 -0.00 + 25 1 -0.28 -0.28 0.35 -0.01 -0.01 0.01 -0.01 -0.03 0.02 + 26 1 -0.25 -0.29 0.36 -0.00 -0.00 0.00 -0.01 -0.03 0.02 + 27 1 -0.18 -0.32 0.30 -0.01 -0.01 0.01 -0.02 -0.02 0.03 + 28 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.08 0.06 0.24 + 29 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.12 -0.01 -0.10 + 30 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.23 -0.06 -0.12 + 31 6 0.01 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0.00 -0.00 + 49 1 0.01 0.01 0.00 -0.05 -0.18 0.33 -0.01 -0.01 -0.01 + 50 6 -0.00 -0.00 -0.00 0.19 -0.09 -0.09 -0.00 0.00 0.00 + 51 1 0.00 0.01 0.00 0.16 -0.29 0.18 -0.02 -0.02 -0.01 + 52 6 0.00 0.00 0.00 0.02 -0.03 0.05 -0.00 -0.00 -0.00 + 53 1 0.00 0.01 0.00 -0.23 0.01 -0.05 -0.01 -0.02 -0.01 + 54 1 0.00 0.01 0.00 -0.00 -0.12 -0.21 -0.02 -0.02 -0.00 + 55 6 0.00 0.00 0.00 -0.09 0.10 -0.21 0.00 -0.00 0.00 + 56 1 0.00 -0.00 0.00 -0.10 0.17 -0.27 -0.00 0.01 -0.01 + 57 1 -0.00 -0.00 -0.00 -0.09 0.14 -0.20 0.01 -0.00 0.01 + 58 1 -0.00 -0.00 -0.00 -0.06 0.13 -0.21 0.01 -0.00 0.01 + 67 68 69 + A A A + Frequencies -- 827.3243 828.8135 835.7353 + Red. masses -- 1.5534 3.1605 1.4078 + Frc consts -- 0.6265 1.2791 0.5793 + IR Inten -- 91.6855 0.9414 81.2137 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.01 -0.00 0.06 0.08 0.02 0.00 0.00 0.00 + 2 6 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 + 3 6 -0.00 -0.00 -0.00 0.02 0.02 0.00 0.00 0.00 -0.00 + 4 6 0.02 0.02 0.00 -0.13 -0.16 -0.03 -0.00 -0.01 -0.00 + 5 6 -0.00 -0.00 -0.00 0.02 0.03 0.01 0.00 0.00 0.00 + 6 6 -0.00 -0.00 -0.00 0.02 0.02 0.01 0.00 -0.00 0.00 + 7 1 0.05 0.06 0.01 -0.34 -0.42 -0.07 -0.01 -0.01 -0.00 + 8 1 0.03 0.04 0.01 -0.24 -0.29 -0.06 -0.01 -0.01 -0.00 + 9 1 -0.01 -0.01 -0.00 0.08 0.09 0.02 -0.00 -0.00 -0.00 + 10 1 0.04 0.05 0.01 -0.30 -0.37 -0.08 -0.00 -0.01 -0.01 + 11 53 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 12 6 -0.03 -0.03 -0.01 0.18 0.25 0.05 0.00 0.01 0.00 + 13 8 0.01 0.01 0.00 -0.04 -0.07 -0.00 0.00 -0.00 0.00 + 14 8 0.01 0.01 0.00 -0.05 -0.06 -0.02 -0.00 -0.00 -0.00 + 15 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 + 16 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 + 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 + 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 + 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 + 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 + 21 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 + 22 6 -0.00 -0.00 -0.00 0.00 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0.00 -0.01 -0.04 -0.00 0.04 0.00 0.03 -0.01 + 41 1 0.01 0.00 -0.01 -0.05 -0.00 0.04 -0.14 -0.07 0.14 + 42 1 0.01 0.00 -0.01 -0.04 -0.00 0.04 0.07 -0.10 -0.02 + 43 1 0.01 0.00 -0.01 -0.06 -0.01 0.05 0.14 -0.06 -0.11 + 44 16 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 45 6 0.07 0.10 0.02 0.02 0.03 0.01 -0.00 -0.00 -0.00 + 46 6 -0.07 -0.07 -0.00 -0.02 -0.02 -0.01 0.00 0.00 -0.00 + 47 6 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 -0.00 0.00 0.00 + 48 6 -0.05 -0.04 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 + 49 1 0.29 0.37 0.14 0.09 0.12 0.04 -0.00 -0.00 -0.00 + 50 6 -0.02 -0.06 -0.02 -0.01 -0.02 -0.00 -0.00 0.00 0.00 + 51 1 0.28 0.34 0.13 0.08 0.11 0.03 -0.00 -0.00 -0.00 + 52 6 0.03 0.04 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 + 53 1 0.26 0.37 0.10 0.08 0.11 0.03 -0.00 -0.00 -0.00 + 54 1 0.26 0.35 0.09 0.07 0.10 0.03 -0.00 -0.00 -0.00 + 55 6 0.00 0.03 -0.02 0.00 0.01 -0.00 -0.00 -0.00 0.00 + 56 1 0.03 -0.12 0.13 0.01 -0.04 0.04 -0.00 0.00 -0.00 + 57 1 -0.07 -0.00 -0.13 -0.02 -0.00 -0.03 0.00 -0.00 0.00 + 58 1 -0.09 -0.01 -0.10 -0.02 -0.01 -0.02 0.00 0.00 0.00 + 70 71 72 + A A A + Frequencies -- 846.0963 850.3124 860.1669 + Red. masses -- 8.9554 1.2626 1.2872 + Frc consts -- 3.7772 0.5379 0.5611 + IR Inten -- 96.3622 0.1737 51.4428 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.11 -0.06 -0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 2 6 0.04 -0.07 0.24 0.00 0.00 0.00 -0.00 -0.00 -0.01 + 3 6 -0.01 -0.00 0.12 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 4 6 -0.02 0.00 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 5 6 -0.10 0.09 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 6 6 -0.17 0.14 -0.05 -0.00 0.00 -0.00 0.01 -0.00 0.00 + 7 1 0.05 -0.09 -0.15 -0.00 -0.00 -0.00 0.00 0.01 0.00 + 8 1 -0.19 0.01 0.31 -0.01 -0.01 0.00 0.02 0.01 -0.01 + 9 1 -0.00 -0.04 0.01 -0.00 -0.00 -0.00 0.01 0.02 -0.00 + 10 1 -0.24 0.15 0.19 -0.00 0.00 0.00 -0.00 -0.02 -0.02 + 11 53 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 12 6 0.26 -0.13 -0.29 0.00 -0.00 -0.00 -0.01 0.00 0.01 + 13 8 -0.25 0.22 -0.18 -0.00 0.00 -0.00 0.01 -0.01 0.01 + 14 8 0.16 -0.17 0.26 0.00 -0.00 0.00 -0.01 0.01 -0.01 + 15 6 -0.01 0.01 -0.03 0.00 -0.00 0.00 -0.03 0.02 -0.11 + 16 6 0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.06 + 17 6 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.02 0.03 -0.03 + 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 + 19 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 + 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 + 21 1 -0.01 -0.02 0.02 -0.00 -0.00 0.00 -0.04 -0.05 0.05 + 22 6 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 + 23 1 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.01 + 24 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.02 + 25 1 0.01 0.02 -0.02 -0.00 -0.00 0.00 0.01 0.03 -0.01 + 26 1 0.03 0.01 -0.03 0.00 0.00 -0.00 0.06 0.04 -0.07 + 27 1 0.02 0.03 -0.02 -0.00 -0.00 0.00 0.05 0.07 -0.05 + 28 6 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.02 0.00 + 29 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 + 30 6 0.01 0.01 0.01 0.00 -0.00 0.00 -0.01 0.03 -0.01 + 31 6 0.01 0.00 0.01 0.00 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0.03 0.01 -0.30 -0.41 -0.12 -0.01 -0.02 -0.00 + 50 6 0.00 0.01 0.00 -0.04 -0.06 -0.02 0.00 -0.00 -0.00 + 51 1 -0.03 -0.03 -0.01 0.31 0.42 0.13 -0.00 -0.00 0.00 + 52 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 53 1 0.02 0.03 0.01 -0.25 -0.34 -0.09 -0.02 -0.02 -0.01 + 54 1 -0.02 -0.03 -0.01 0.27 0.38 0.11 -0.00 -0.01 -0.00 + 55 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 56 1 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 + 57 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 + 58 1 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 0.00 + 73 74 75 + A A A + Frequencies -- 861.5740 877.4974 914.2151 + Red. masses -- 1.2553 1.2431 1.3785 + Frc consts -- 0.5490 0.5640 0.6788 + IR Inten -- 7.9320 0.5379 0.3351 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.03 -0.00 + 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.05 0.01 + 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 0.07 0.01 + 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.05 -0.01 + 5 6 0.00 0.00 0.00 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23 1 0.00 0.01 -0.01 0.22 0.32 -0.31 -0.00 -0.00 0.01 + 24 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 25 1 -0.00 -0.00 0.01 -0.21 -0.31 0.31 -0.00 0.01 -0.00 + 26 1 0.03 0.03 -0.04 0.21 0.31 -0.30 -0.00 0.01 0.00 + 27 1 0.02 0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.01 + 28 6 -0.02 0.07 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 + 29 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 30 6 0.02 -0.07 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 31 6 0.01 -0.06 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 + 32 6 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 33 6 -0.01 0.06 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 + 34 1 0.10 -0.45 0.04 -0.00 0.02 -0.00 -0.01 0.01 0.01 + 35 1 -0.10 0.46 -0.05 0.00 -0.02 0.00 0.01 -0.01 -0.02 + 36 1 -0.09 0.42 -0.05 0.00 -0.01 0.00 -0.00 -0.03 0.00 + 37 1 0.10 -0.46 0.06 -0.00 0.02 -0.00 0.01 0.00 -0.00 + 38 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 39 1 0.04 -0.03 0.34 -0.01 0.01 -0.09 -0.01 0.00 0.03 + 40 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 41 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 + 42 1 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 + 43 1 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 + 44 16 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 45 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 46 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 47 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 48 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 49 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 50 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 51 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 + 52 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 53 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 54 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 + 55 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 56 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 57 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 58 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 76 77 78 + A A A + Frequencies -- 935.9419 963.5041 964.3198 + Red. masses -- 4.0982 1.3071 1.4934 + Frc consts -- 2.1152 0.7149 0.8182 + IR Inten -- 57.5836 0.5945 3.7837 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 3 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 4 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 6 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 7 1 0.03 0.04 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 + 8 1 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 9 1 -0.04 -0.04 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 + 10 1 0.03 0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 11 53 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 13 8 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 14 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 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A + Frequencies -- 1006.4508 1007.8845 1015.2615 + Red. masses -- 1.4159 1.3718 1.4155 + Frc consts -- 0.8450 0.8211 0.8596 + IR Inten -- 2.0252 0.3241 3.0854 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 + 2 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 + 3 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 + 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 6 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 + 7 1 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.00 0.00 0.00 + 8 1 0.00 0.01 0.00 -0.04 -0.05 -0.01 0.04 0.05 0.01 + 9 1 -0.00 -0.01 -0.00 0.05 0.07 0.02 -0.04 -0.05 -0.01 + 10 1 -0.00 -0.00 0.00 0.05 0.06 0.02 -0.03 -0.04 -0.01 + 11 53 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 13 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 14 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 21 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 + 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 + 23 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 + 24 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 25 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 + 26 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 + 27 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 28 6 -0.00 -0.00 -0.00 0.02 -0.08 0.01 -0.00 0.01 0.04 + 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.03 + 30 6 -0.00 0.00 0.00 -0.02 0.09 -0.01 0.03 0.01 -0.01 + 31 6 -0.00 -0.00 -0.00 0.02 -0.10 0.01 0.05 0.01 0.06 + 32 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 -0.01 -0.04 + 33 6 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-0.00 -0.00 + 51 1 -0.01 0.06 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 + 52 6 0.04 -0.02 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 + 53 1 -0.07 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 54 1 -0.04 0.05 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 55 6 0.11 -0.06 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 56 1 -0.24 0.13 0.10 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 57 1 -0.30 0.39 -0.38 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 58 1 0.06 -0.26 0.60 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 85 86 87 + A A A + Frequencies -- 1016.6795 1021.6077 1022.2449 + Red. masses -- 1.3761 6.7350 6.1969 + Frc consts -- 0.8380 4.1415 3.8153 + IR Inten -- 0.5994 38.0638 9.3956 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 0.18 -0.09 -0.20 0.10 -0.05 -0.11 + 2 6 -0.00 -0.00 -0.00 0.00 -0.06 0.08 0.00 -0.03 0.04 + 3 6 0.00 -0.00 0.00 -0.22 0.22 -0.09 -0.13 0.13 -0.05 + 4 6 -0.00 0.00 0.00 0.05 -0.03 -0.05 0.03 -0.02 -0.03 + 5 6 -0.00 0.00 -0.00 0.09 -0.14 0.38 0.05 -0.08 0.21 + 6 6 0.00 0.00 0.00 -0.06 0.05 -0.04 -0.03 0.03 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1031.9712 1034.6834 + Red. masses -- 1.3361 1.3162 3.0047 + Frc consts -- 0.8373 0.8259 1.8952 + IR Inten -- 0.8136 0.3081 8.9082 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.05 0.08 0.03 0.01 0.01 0.00 -0.00 0.00 0.00 + 2 6 -0.07 -0.08 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 + 3 6 0.05 0.03 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 + 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 + 5 6 -0.01 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 6 6 -0.03 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 7 1 -0.38 -0.45 -0.06 -0.04 -0.04 -0.01 -0.01 -0.01 0.00 + 8 1 0.37 0.47 0.09 0.04 0.04 0.01 0.01 0.01 0.00 + 9 1 -0.21 -0.29 -0.04 -0.02 -0.03 -0.00 -0.00 -0.01 0.00 + 10 1 0.21 0.25 0.06 0.02 0.03 0.00 0.01 0.01 0.00 + 11 53 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 13 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 14 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 16 6 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4.4482 + Frc consts -- 1.0587 1.4089 3.2056 + IR Inten -- 16.3688 5.6146 195.3190 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.00 0.12 -0.08 -0.07 0.00 -0.00 -0.00 + 2 6 -0.00 0.00 -0.00 -0.05 0.08 -0.17 0.00 -0.00 0.00 + 3 6 -0.00 0.00 0.00 -0.07 0.04 0.07 -0.00 0.00 -0.00 + 4 6 -0.00 -0.00 0.00 -0.02 0.01 0.04 0.00 -0.00 -0.00 + 5 6 -0.00 0.00 -0.00 -0.03 0.03 -0.03 0.00 -0.00 0.00 + 6 6 0.00 -0.00 0.00 0.06 -0.07 0.10 -0.00 0.00 -0.00 + 7 1 0.00 0.00 0.00 0.26 -0.24 0.11 0.00 -0.01 0.00 + 8 1 -0.00 0.00 -0.00 -0.20 0.18 -0.13 0.01 -0.00 -0.00 + 9 1 -0.00 0.00 0.00 -0.23 0.06 0.64 -0.00 0.00 0.01 + 10 1 -0.00 -0.00 0.00 -0.03 -0.05 0.45 0.00 0.01 -0.00 + 11 53 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 12 6 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 + 13 8 0.00 -0.00 -0.00 -0.01 0.01 -0.03 -0.00 -0.00 0.00 + 14 8 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 + 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 16 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 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0.01 -0.01 -0.00 -0.00 0.00 0.00 + 9 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 + 10 1 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 -0.00 0.00 + 11 53 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 13 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 14 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 15 6 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 + 16 6 0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 + 17 6 0.04 0.01 0.04 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 + 18 6 0.03 -0.09 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 19 6 -0.09 0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 20 6 -0.07 0.03 -0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 + 21 1 0.37 -0.28 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 + 22 6 -0.00 -0.06 -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 + 23 1 -0.21 0.37 0.26 -0.01 0.03 0.02 0.00 -0.00 -0.00 + 24 6 0.05 0.02 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 25 1 -0.14 0.23 0.14 -0.01 0.02 0.01 0.00 -0.00 -0.00 + 26 1 0.19 -0.16 -0.05 -0.00 0.00 0.00 0.00 0.00 0.00 + 27 1 0.36 0.16 0.41 0.02 0.01 0.02 -0.00 -0.00 -0.00 + 28 6 0.00 0.00 0.00 -0.03 -0.02 -0.11 -0.00 0.00 0.00 + 29 6 -0.01 -0.00 0.01 0.28 0.03 -0.26 -0.00 -0.00 0.00 + 30 6 -0.00 -0.00 -0.00 0.09 0.03 0.07 0.00 -0.00 -0.00 + 31 6 0.00 -0.00 -0.00 -0.03 0.01 0.11 -0.00 -0.00 0.00 + 32 6 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 + 33 6 0.00 0.00 -0.00 -0.13 -0.02 0.03 0.00 0.00 -0.00 + 34 1 0.01 0.00 0.00 -0.44 -0.10 -0.04 -0.00 -0.00 0.00 + 35 1 0.00 -0.00 -0.01 -0.05 0.03 0.52 0.00 0.00 -0.00 + 36 1 0.01 0.00 -0.00 -0.29 -0.04 0.18 -0.00 -0.00 0.00 + 37 1 0.00 0.00 -0.01 -0.25 -0.02 0.34 0.00 0.00 -0.00 + 38 16 0.00 0.00 -0.00 -0.04 -0.00 0.03 0.00 -0.00 -0.00 + 39 1 -0.08 0.02 -0.03 -0.05 0.01 0.01 -0.00 0.00 -0.00 + 40 6 -0.00 -0.00 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 + 41 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 + 42 1 -0.00 -0.00 0.00 0.05 -0.01 -0.05 0.00 0.00 -0.00 + 43 1 0.00 0.00 -0.00 0.01 -0.02 -0.03 -0.00 -0.00 0.00 + 44 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 45 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.04 0.02 0.02 + 46 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.02 -0.07 + 47 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.04 0.04 + 48 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.04 0.05 + 49 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.25 0.26 -0.27 + 50 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 -0.07 + 51 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.14 0.44 + 52 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.02 + 53 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.14 0.49 + 54 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.30 0.29 -0.28 + 55 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 -0.02 + 56 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 0.03 0.02 + 57 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.09 -0.08 + 58 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.06 0.11 + 100 101 102 + A A A + Frequencies -- 1132.7610 1142.6013 1176.8726 + Red. masses -- 1.8202 1.3031 1.1086 + Frc consts -- 1.3761 1.0024 0.9047 + IR Inten -- 8.3204 14.6178 0.3062 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.01 0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 + 2 6 0.05 -0.05 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 + 3 6 -0.05 0.03 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 4 6 0.10 -0.07 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 5 6 0.03 -0.01 -0.11 -0.00 -0.00 0.01 0.00 -0.00 0.00 + 6 6 -0.11 0.10 -0.06 0.00 -0.01 0.01 -0.00 -0.00 0.00 + 7 1 0.15 -0.16 0.28 -0.03 0.01 -0.03 0.00 -0.00 0.00 + 8 1 0.45 -0.34 -0.12 -0.03 0.03 0.01 -0.00 0.00 0.00 + 9 1 -0.20 0.04 0.61 0.02 -0.00 -0.04 0.00 0.00 -0.00 + 10 1 -0.13 0.09 -0.10 0.02 0.02 0.03 0.00 0.00 -0.00 + 11 53 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 12 6 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 13 8 0.01 -0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 14 8 -0.03 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 16 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 17 6 0.00 -0.00 -0.00 -0.00 0.00 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-0.00 0.04 -0.18 -0.01 0.35 -0.00 0.00 -0.00 + 36 1 0.05 0.01 -0.02 0.46 0.09 -0.17 0.00 0.00 -0.00 + 37 1 -0.02 0.00 0.03 -0.22 0.01 0.47 0.00 -0.00 -0.00 + 38 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 39 1 0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 + 40 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 -0.00 0.00 0.00 + 41 1 0.01 0.00 0.00 0.07 0.00 0.01 -0.00 -0.00 0.00 + 42 1 -0.01 -0.00 0.01 -0.06 -0.01 0.08 -0.00 -0.00 0.00 + 43 1 0.01 0.00 -0.00 0.08 0.04 -0.03 -0.00 0.00 0.00 + 44 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 45 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 46 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 47 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 48 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 49 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 50 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 51 1 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 + 52 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 53 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 54 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 55 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 56 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 57 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 58 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 103 104 105 + A A A + Frequencies -- 1181.2873 1190.0179 1199.3800 + Red. masses -- 1.1930 2.1538 1.1189 + Frc consts -- 0.9808 1.7970 0.9483 + IR Inten -- 2.2758 12.8178 1.5202 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 -0.03 0.05 -0.00 -0.01 0.05 0.00 -0.00 0.00 + 2 6 -0.05 0.03 0.03 0.02 -0.00 -0.08 -0.00 -0.00 -0.00 + 3 6 -0.00 0.00 -0.02 -0.06 0.04 0.03 -0.00 0.00 0.00 + 4 6 0.04 -0.03 -0.03 -0.12 0.06 0.20 -0.00 0.00 0.00 + 5 6 0.01 -0.01 -0.03 0.01 -0.01 0.03 0.00 -0.00 -0.00 + 6 6 -0.02 0.02 -0.03 0.04 -0.02 -0.09 0.00 -0.00 -0.00 + 7 1 0.36 -0.38 0.49 0.21 -0.24 0.34 0.00 -0.00 0.00 + 8 1 -0.46 0.33 0.19 0.35 -0.24 -0.21 0.00 -0.00 -0.00 + 9 1 0.06 0.00 -0.25 -0.01 0.05 -0.17 -0.00 0.00 -0.00 + 10 1 0.02 0.02 -0.20 0.20 -0.03 -0.61 0.00 0.00 -0.00 + 11 53 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 12 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 + 13 8 0.00 -0.01 0.01 -0.02 0.03 -0.08 -0.00 0.00 -0.00 + 14 8 -0.02 0.01 -0.00 0.05 -0.04 0.01 0.00 -0.00 0.00 + 15 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 18 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 20 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 21 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 + 22 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 23 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 + 24 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 25 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 + 26 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 + 27 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 28 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 + 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 30 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 32 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 33 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 + 34 1 0.00 0.00 -0.00 0.05 0.01 -0.01 -0.00 -0.00 0.00 + 35 1 0.00 -0.00 0.00 0.01 -0.01 -0.03 -0.00 -0.00 0.00 + 36 1 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 + 37 1 -0.00 -0.00 0.00 -0.02 0.00 0.05 0.00 -0.00 -0.00 + 38 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 39 1 0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 + 40 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 42 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 43 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 44 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 45 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 + 46 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.02 + 47 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.05 + 48 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.05 + 49 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.30 0.29 -0.23 + 50 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.03 0.02 + 51 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.11 -0.46 + 52 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 53 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.10 0.50 + 54 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.34 -0.31 0.24 + 55 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 56 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 57 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 + 58 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 + 106 107 108 + A A A + Frequencies -- 1203.7829 1209.0354 1243.7177 + Red. masses -- 1.1152 1.1125 2.6153 + Frc consts -- 0.9521 0.9581 2.3835 + IR Inten -- 1.0565 3.7636 1.8829 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 4 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 + 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 7 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 + 8 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 + 9 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.00 -0.00 0.00 + 10 1 0.00 0.00 -0.01 0.02 0.02 -0.01 -0.00 -0.00 0.00 + 11 53 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 13 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 14 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 15 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 + 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 17 6 -0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 + 18 6 0.05 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 19 6 0.01 -0.04 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 20 6 -0.01 0.03 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 21 1 0.45 -0.25 0.07 -0.02 0.02 -0.00 -0.01 0.01 -0.00 + 22 6 -0.04 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 23 1 0.13 -0.39 -0.31 -0.01 0.02 0.02 -0.00 0.02 0.01 + 24 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 25 1 -0.11 0.36 0.28 0.01 -0.03 -0.02 -0.01 0.01 0.01 + 26 1 -0.42 0.23 -0.06 0.03 -0.02 0.00 -0.01 0.01 0.00 + 27 1 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 28 6 -0.00 -0.00 -0.00 -0.04 -0.01 -0.00 0.00 -0.00 0.00 + 29 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 + 30 6 -0.00 0.00 0.00 -0.01 0.00 0.05 0.00 0.00 0.00 + 31 6 0.00 0.00 0.00 0.05 0.01 -0.01 0.00 0.00 -0.00 + 32 6 -0.00 -0.00 0.00 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 + 33 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.04 0.00 0.00 0.00 + 34 1 -0.03 -0.01 0.01 -0.43 -0.09 0.08 0.00 0.00 -0.00 + 35 1 -0.01 0.00 0.03 -0.15 0.01 0.46 0.00 -0.00 0.00 + 36 1 0.04 0.01 -0.01 0.54 0.11 -0.12 -0.00 -0.00 0.00 + 37 1 0.01 -0.00 -0.03 0.16 -0.02 -0.46 0.00 0.00 -0.00 + 38 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 39 1 0.02 -0.01 0.00 0.02 -0.00 -0.00 0.06 -0.02 -0.01 + 40 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 + 41 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 + 42 1 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.00 0.00 -0.00 + 43 1 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 + 44 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 45 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 + 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.01 -0.10 + 47 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 0.06 -0.02 + 48 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 0.05 + 49 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.17 0.20 -0.25 + 50 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.03 0.04 + 51 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.06 0.14 -0.33 + 52 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.11 -0.15 0.26 + 53 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.07 0.07 -0.42 + 54 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.28 0.25 -0.16 + 55 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.05 -0.10 + 56 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.14 -0.20 + 57 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.14 0.13 -0.21 + 58 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.10 -0.28 + 109 110 111 + A A A + Frequencies -- 1245.6413 1246.2144 1275.5470 + Red. masses -- 2.8131 2.1687 1.6224 + Frc consts -- 2.5717 1.9845 1.5552 + IR Inten -- 7.4109 56.8726 54.5652 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 + 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 + 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 + 4 6 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 + 5 6 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 + 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 + 7 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 8 1 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.02 -0.01 -0.01 + 9 1 0.01 0.00 -0.04 0.00 0.00 -0.03 0.01 0.00 -0.05 + 10 1 0.01 0.02 0.03 -0.01 -0.00 0.01 -0.01 0.00 0.04 + 11 53 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 12 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 + 13 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 + 14 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 15 6 -0.02 0.00 0.00 -0.10 0.02 0.01 -0.00 0.07 0.01 + 16 6 -0.01 0.03 0.01 -0.07 0.09 0.04 -0.03 -0.16 -0.03 + 17 6 0.04 -0.04 -0.01 0.16 -0.17 -0.07 -0.09 0.08 -0.00 + 18 6 0.01 -0.01 -0.00 0.03 -0.03 -0.01 -0.01 0.01 0.01 + 19 6 0.00 -0.01 -0.00 0.02 -0.03 -0.01 -0.01 0.03 0.03 + 20 6 -0.02 0.01 -0.01 -0.07 0.03 -0.02 0.03 -0.00 0.02 + 21 1 -0.05 0.02 -0.01 -0.22 0.10 -0.05 0.17 -0.07 0.02 + 22 6 -0.00 0.01 0.01 -0.00 0.05 0.05 0.01 -0.03 -0.02 + 23 1 -0.01 0.05 0.04 -0.04 0.21 0.17 0.00 -0.02 -0.02 + 24 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 + 25 1 -0.03 0.05 0.03 -0.14 0.22 0.12 0.08 -0.13 -0.08 + 26 1 -0.04 0.03 0.01 -0.17 0.14 0.04 0.07 -0.06 -0.02 + 27 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.01 0.03 + 28 6 -0.03 0.00 0.11 0.01 -0.00 -0.02 -0.00 0.00 0.00 + 29 6 0.02 0.01 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.00 + 30 6 -0.11 -0.02 -0.01 0.02 0.00 0.01 -0.00 -0.00 -0.01 + 31 6 0.04 0.00 -0.04 -0.00 0.00 0.01 -0.01 -0.00 0.00 + 32 6 0.26 0.03 -0.20 -0.04 -0.01 0.03 0.01 0.00 0.00 + 33 6 0.05 0.00 -0.06 -0.01 0.00 0.01 -0.00 -0.00 -0.00 + 34 1 -0.32 -0.05 0.18 0.06 0.01 -0.03 -0.02 -0.01 0.01 + 35 1 -0.24 -0.02 0.35 0.04 0.00 -0.05 -0.00 -0.00 -0.01 + 36 1 -0.25 -0.06 0.01 0.04 0.01 -0.00 -0.02 -0.00 0.01 + 37 1 -0.10 0.02 0.39 0.02 -0.00 -0.07 -0.02 -0.00 0.03 + 38 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 + 39 1 0.11 -0.04 -0.02 0.73 -0.24 -0.11 0.89 -0.21 -0.13 + 40 6 -0.10 -0.01 0.07 0.02 0.00 -0.01 -0.00 -0.00 0.00 + 41 1 -0.17 -0.06 0.17 0.03 0.01 -0.03 0.00 -0.00 0.01 + 42 1 -0.22 0.00 0.27 0.04 0.00 -0.05 -0.01 -0.00 0.01 + 43 1 -0.22 0.01 0.15 0.03 -0.00 -0.02 0.00 0.00 0.00 + 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 45 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 + 46 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 47 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 + 48 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 49 1 0.00 -0.00 0.00 0.01 -0.02 0.02 0.02 -0.01 0.01 + 50 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 51 1 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 -0.00 -0.00 + 52 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 + 53 1 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 -0.00 0.01 + 54 1 0.00 -0.00 0.00 0.02 -0.02 0.01 0.00 -0.00 0.00 + 55 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 56 1 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 + 57 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 + 58 1 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 + 112 113 114 + A A A + Frequencies -- 1282.3354 1288.3216 1316.0849 + Red. masses -- 4.7078 1.4999 5.4628 + Frc consts -- 4.5611 1.4668 5.5748 + IR Inten -- 15.3851 1.6595 2.6452 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 -0.02 0.02 -0.02 -0.00 -0.00 -0.00 + 2 6 0.00 -0.00 -0.00 -0.01 0.02 -0.03 -0.00 0.00 -0.00 + 3 6 -0.00 0.00 0.00 -0.05 0.04 0.03 -0.00 0.00 0.00 + 4 6 -0.00 -0.00 0.00 0.05 -0.06 0.10 0.00 -0.00 0.00 + 5 6 0.00 -0.00 -0.00 0.09 -0.06 -0.08 0.00 -0.00 -0.00 + 6 6 -0.00 0.00 0.00 -0.04 0.03 0.02 -0.00 0.00 0.00 + 7 1 0.00 -0.00 0.01 0.05 -0.05 0.08 0.00 0.00 0.00 + 8 1 0.00 -0.00 -0.00 0.17 -0.12 -0.11 0.00 -0.00 -0.00 + 9 1 0.00 0.00 -0.02 0.12 0.03 -0.61 0.00 0.00 -0.01 + 10 1 -0.01 0.00 0.02 -0.23 0.04 0.66 -0.01 -0.01 0.01 + 11 53 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 12 6 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 + 13 8 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 + 14 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 15 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 + 16 6 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.02 0.01 + 17 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 0.02 + 18 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 + 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 + 20 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 + 21 1 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.04 0.03 -0.01 + 22 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 + 23 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 + 24 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 + 25 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.02 0.04 0.03 + 26 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 + 27 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 + 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.19 -0.05 -0.03 + 29 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.25 0.10 0.27 + 30 6 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.04 -0.02 -0.20 + 31 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.23 -0.05 0.02 + 32 6 0.00 0.00 0.00 -0.01 -0.00 0.01 0.12 0.06 0.22 + 33 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.22 + 34 1 -0.00 -0.00 0.00 0.03 0.01 -0.01 -0.31 -0.04 -0.02 + 35 1 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.09 -0.01 -0.36 + 36 1 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.36 0.06 -0.11 + 37 1 -0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.16 -0.01 0.27 + 38 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 + 39 1 0.07 -0.02 -0.01 -0.08 0.02 0.01 -0.03 -0.00 -0.01 + 40 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.06 + 41 1 0.00 0.00 0.00 0.01 0.00 -0.00 0.20 -0.01 0.09 + 42 1 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.08 -0.03 0.11 + 43 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.17 0.12 -0.03 + 44 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 45 6 0.30 -0.16 -0.20 -0.00 0.00 0.00 0.00 -0.00 0.00 + 46 6 -0.15 0.12 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 47 6 -0.07 -0.00 0.17 0.00 0.00 -0.00 0.00 -0.00 0.00 + 48 6 -0.04 -0.01 0.17 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 49 1 -0.34 0.26 -0.14 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 50 6 -0.13 0.11 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 51 1 -0.10 -0.04 0.47 0.00 0.00 -0.01 0.00 0.00 -0.00 + 52 6 0.16 -0.08 -0.12 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 53 1 -0.02 0.07 -0.22 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 54 1 0.15 -0.15 0.16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 55 6 -0.04 0.02 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 56 1 0.14 -0.07 -0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 57 1 0.07 -0.14 0.10 -0.00 0.00 -0.00 0.00 0.00 0.00 + 58 1 -0.00 0.08 -0.15 0.00 -0.00 0.00 0.00 0.00 0.00 + 115 116 117 + A A A + Frequencies -- 1324.0881 1324.5731 1334.1028 + Red. masses -- 1.4565 4.1183 6.8815 + Frc consts -- 1.5045 4.2572 7.2162 + IR Inten -- 0.0702 2.6793 38.2667 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.14 0.15 -0.18 + 2 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.21 -0.15 -0.07 + 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.07 0.00 0.28 + 4 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.20 0.20 -0.21 + 5 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.22 -0.17 -0.08 + 6 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.06 -0.00 0.26 + 7 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.21 -0.24 0.31 + 8 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.19 0.14 0.08 + 9 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.08 + 10 1 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.10 -0.03 -0.35 + 11 53 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.03 -0.01 -0.08 + 13 8 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.02 0.08 + 14 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 + 15 6 -0.00 0.00 0.00 -0.02 0.02 0.01 0.01 -0.01 -0.01 + 16 6 -0.00 -0.00 -0.00 -0.01 -0.05 -0.03 0.00 0.02 0.01 + 17 6 0.00 0.00 0.00 0.19 0.13 0.24 -0.01 -0.01 -0.02 + 18 6 -0.00 0.00 -0.00 -0.15 0.06 -0.04 0.01 -0.01 0.00 + 19 6 0.00 -0.00 -0.00 0.01 -0.11 -0.11 -0.00 0.01 0.01 + 20 6 0.00 -0.00 -0.00 0.04 -0.16 -0.13 -0.01 0.01 0.01 + 21 1 -0.00 0.00 -0.00 -0.26 0.12 -0.05 0.01 -0.01 0.00 + 22 6 -0.00 0.00 -0.00 -0.19 0.08 -0.05 0.01 -0.00 0.01 + 23 1 0.00 -0.01 -0.00 0.06 -0.27 -0.25 -0.01 0.02 0.02 + 24 6 0.00 0.00 0.00 0.10 0.04 0.11 -0.01 -0.00 -0.01 + 25 1 -0.00 0.01 0.00 -0.12 0.34 0.26 0.01 -0.02 -0.02 + 26 1 0.01 -0.00 0.00 0.42 -0.26 0.03 -0.04 0.02 -0.00 + 27 1 -0.00 -0.00 -0.00 -0.06 -0.03 -0.08 0.00 0.00 0.00 + 28 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 + 29 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.01 0.00 0.01 + 30 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 + 31 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 + 32 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 + 33 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 + 34 1 0.00 0.00 -0.00 0.02 0.00 0.00 -0.11 -0.02 0.02 + 35 1 -0.00 0.00 0.00 -0.01 0.00 0.02 0.04 -0.01 -0.11 + 36 1 -0.00 -0.00 0.00 -0.03 -0.00 0.01 0.10 0.02 -0.02 + 37 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.03 0.01 0.10 + 38 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 39 1 0.00 -0.00 -0.00 0.18 -0.04 -0.05 -0.12 0.03 0.03 + 40 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 + 41 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.02 + 42 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 + 43 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.00 + 44 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 45 6 0.03 -0.02 -0.02 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-0.00 0.00 0.00 -0.02 0.02 -0.03 + 2 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.08 -0.07 0.02 + 3 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.02 0.02 -0.03 + 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.07 -0.03 -0.15 + 5 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.07 -0.05 -0.01 + 6 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.07 0.04 0.11 + 7 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.09 0.09 -0.11 + 8 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.35 0.24 0.19 + 9 1 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.06 0.03 0.10 + 10 1 0.02 0.01 -0.03 -0.00 -0.00 -0.00 -0.01 0.03 -0.14 + 11 53 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.23 0.08 0.58 + 13 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 0.10 -0.38 + 14 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.19 -0.15 0.02 + 15 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 + 16 6 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.02 -0.00 + 17 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 -0.00 0.01 0.01 + 18 6 0.00 -0.00 0.00 -0.10 0.07 0.00 -0.00 0.00 0.00 + 19 6 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-0.00 0.00 + 37 1 0.15 -0.02 -0.43 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 38 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 39 1 -0.00 0.00 0.00 -0.02 0.01 0.01 0.16 -0.04 -0.03 + 40 6 -0.03 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 41 1 0.11 -0.01 0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 42 1 -0.05 -0.03 0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 + 43 1 0.08 0.10 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 44 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 45 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 46 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 47 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 48 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 49 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 50 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 51 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 52 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 53 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 54 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 55 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 56 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 + 57 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 58 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 121 122 123 + A A A + Frequencies -- 1412.2713 1412.2844 1427.1995 + Red. masses -- 1.2743 1.2784 2.5775 + Frc consts -- 1.4975 1.5023 3.0932 + IR Inten -- 2.1348 1.7748 0.1605 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 + 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 6 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 7 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 8 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 9 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 10 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 + 11 53 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 12 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 13 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 14 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 16 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 17 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 23 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 26 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 28 6 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 30 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 + 31 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 32 6 -0.02 -0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 + 33 6 -0.01 0.00 0.02 -0.00 0.00 0.01 0.00 0.00 -0.00 + 34 1 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 35 1 0.03 -0.00 -0.06 0.01 -0.00 -0.02 -0.00 0.00 0.00 + 36 1 0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 + 37 1 0.02 -0.00 -0.07 0.01 -0.00 -0.02 -0.00 0.00 0.00 + 38 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 39 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 40 6 0.10 -0.00 -0.10 0.03 -0.00 -0.03 0.00 0.00 0.00 + 41 1 -0.33 -0.29 0.42 -0.09 -0.08 0.12 -0.00 0.00 -0.00 + 42 1 -0.22 0.13 0.38 -0.06 0.04 0.11 -0.00 0.00 0.00 + 43 1 -0.42 0.26 0.27 -0.12 0.07 0.07 0.00 -0.00 -0.00 + 44 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 45 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.07 -0.04 -0.05 + 46 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.03 -0.07 0.15 + 47 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.07 0.08 -0.12 + 48 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.06 0.09 -0.15 + 49 1 0.01 -0.01 0.01 -0.04 0.04 -0.04 -0.26 0.21 -0.05 + 50 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.05 -0.08 0.15 + 51 1 0.00 -0.00 0.01 -0.01 0.02 -0.05 -0.13 -0.00 0.30 + 52 6 -0.00 0.00 -0.01 0.01 -0.01 0.02 0.08 -0.04 -0.06 + 53 1 0.00 -0.00 0.01 -0.00 0.01 -0.05 -0.13 -0.03 0.46 + 54 1 0.01 -0.01 0.01 -0.04 0.04 -0.03 -0.36 0.29 -0.13 + 55 6 0.01 -0.02 0.03 -0.05 0.06 -0.12 -0.05 0.02 0.04 + 56 1 -0.01 0.12 -0.10 0.05 -0.43 0.37 0.26 -0.10 -0.18 + 57 1 -0.10 0.03 -0.10 0.37 -0.11 0.36 -0.08 -0.16 -0.10 + 58 1 -0.03 0.00 -0.14 0.13 -0.01 0.52 0.11 0.11 0.02 + 124 125 126 + A A A + Frequencies -- 1434.6110 1472.5599 1474.5048 + Red. masses -- 2.3074 1.0569 1.0495 + Frc consts -- 2.7980 1.3503 1.3444 + IR Inten -- 1.1484 14.9050 13.6706 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 + 8 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 + 9 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 + 11 53 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 13 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 14 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 15 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 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0.37 0.00 -0.00 -0.03 0.00 0.00 -0.00 + 38 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 39 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 40 6 0.07 0.01 0.03 0.01 -0.05 0.02 -0.00 0.00 0.00 + 41 1 -0.35 -0.01 -0.24 -0.45 -0.11 -0.12 -0.00 0.00 -0.00 + 42 1 -0.10 0.17 0.16 -0.23 0.63 -0.22 -0.00 -0.00 0.00 + 43 1 -0.11 -0.25 -0.10 0.49 0.18 -0.01 -0.00 -0.00 -0.00 + 44 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 45 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 + 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 47 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 + 48 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 49 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 + 50 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 + 51 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 + 52 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 + 53 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 54 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.03 + 55 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.01 + 56 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.18 -0.32 0.12 + 57 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.22 0.55 0.01 + 58 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.56 0.39 -0.17 + 127 128 129 + A A A + Frequencies -- 1478.3481 1480.6346 1482.6955 + Red. masses -- 2.2372 1.1542 1.1108 + Frc consts -- 2.8807 1.4908 1.4388 + IR Inten -- 46.4189 23.7944 19.2101 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.05 -0.07 0.12 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 2 6 0.11 -0.07 -0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 + 3 6 -0.07 0.07 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 + 4 6 0.03 -0.05 0.13 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 5 6 0.05 -0.02 -0.10 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 6 6 -0.09 0.06 0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 7 1 -0.34 0.35 -0.40 0.00 -0.00 0.00 0.01 -0.01 0.01 + 8 1 -0.45 0.34 0.10 0.00 -0.00 -0.00 0.01 -0.01 -0.00 + 9 1 -0.10 0.08 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 10 1 0.01 0.06 -0.36 -0.00 -0.00 0.00 -0.00 -0.00 0.01 + 11 53 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 12 6 0.03 -0.02 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 + 13 8 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 + 14 8 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 16 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 + 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 + 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 + 20 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 + 21 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.00 0.01 + 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 + 23 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.01 0.02 + 24 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 + 25 1 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.03 0.03 + 26 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.03 -0.01 0.01 + 27 1 -0.01 -0.00 -0.01 0.01 0.01 0.01 0.03 0.02 0.04 + 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.04 0.00 -0.00 -0.00 + 29 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 0.00 0.00 0.00 + 30 6 0.00 0.00 0.00 0.03 0.01 0.00 -0.00 -0.00 0.00 + 31 6 -0.00 -0.00 0.00 -0.03 -0.00 0.02 0.00 0.00 -0.00 + 32 6 0.00 0.00 -0.00 -0.02 -0.02 -0.03 0.00 0.00 0.00 + 33 6 0.00 0.00 -0.00 0.03 0.00 -0.04 -0.00 -0.00 0.00 + 34 1 0.00 0.00 -0.00 0.03 0.01 0.04 -0.00 -0.00 -0.00 + 35 1 -0.00 -0.00 0.00 0.02 0.01 0.05 -0.00 -0.00 -0.00 + 36 1 0.00 0.00 -0.00 0.10 0.02 0.00 -0.00 -0.00 -0.00 + 37 1 0.00 0.00 0.00 -0.04 0.01 0.17 0.00 -0.00 -0.00 + 38 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 39 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 40 6 -0.00 -0.00 0.00 -0.04 -0.02 -0.00 0.00 0.00 0.00 + 41 1 -0.00 -0.00 0.00 0.26 -0.10 0.47 -0.00 0.00 -0.00 + 42 1 0.00 0.00 -0.00 0.20 -0.00 -0.48 -0.00 0.00 0.00 + 43 1 0.00 0.00 0.00 0.13 0.51 0.30 -0.00 -0.00 -0.00 + 44 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 45 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 0.02 + 46 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.02 + 47 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 + 48 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 + 49 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.03 + 50 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.02 + 51 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.01 + 52 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 + 53 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.02 0.02 -0.12 + 54 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.06 0.04 + 55 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.03 0.02 + 56 1 0.01 0.02 -0.02 -0.00 -0.00 0.00 0.51 -0.15 -0.39 + 57 1 0.01 -0.05 -0.02 -0.00 0.00 0.00 -0.20 -0.37 -0.40 + 58 1 -0.03 -0.02 0.02 0.00 0.00 -0.00 0.18 0.05 0.40 + 130 131 132 + A A A + Frequencies -- 1482.8159 1500.7854 1520.9155 + Red. masses -- 2.2502 2.4292 2.5304 + Frc consts -- 2.9150 3.2236 3.4487 + IR Inten -- 14.7072 27.7429 216.9450 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 -0.06 0.04 0.08 -0.00 0.00 -0.00 + 2 6 0.00 -0.00 -0.00 0.08 -0.07 0.03 -0.00 0.00 0.00 + 3 6 -0.00 0.00 -0.00 0.03 0.01 -0.15 0.00 -0.00 -0.00 + 4 6 -0.00 0.00 0.00 -0.13 0.10 0.06 -0.00 0.00 0.00 + 5 6 0.00 -0.00 -0.00 0.11 -0.10 0.05 0.00 -0.00 0.00 + 6 6 -0.00 0.00 -0.00 0.02 0.01 -0.17 0.00 -0.00 -0.00 + 7 1 -0.01 0.01 -0.01 -0.01 -0.02 0.18 0.00 -0.00 0.00 + 8 1 -0.01 0.01 0.00 -0.29 0.20 0.18 0.00 -0.00 0.00 + 9 1 -0.00 0.00 0.01 -0.14 0.02 0.48 -0.00 -0.00 0.00 + 10 1 -0.00 0.00 0.00 -0.20 0.03 0.62 -0.00 -0.00 0.00 + 11 53 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 + 13 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 14 8 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 + 15 6 0.03 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 16 6 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 17 6 -0.10 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 + 18 6 -0.02 0.08 0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 19 6 0.10 -0.05 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 20 6 0.10 -0.11 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 21 1 0.18 -0.01 0.11 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 22 6 -0.09 0.11 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 23 1 0.05 0.15 0.18 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 + 24 6 -0.08 -0.04 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 + 25 1 -0.02 0.31 0.29 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 + 26 1 0.37 -0.13 0.13 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 27 1 0.40 0.19 0.45 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 + 28 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 29 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 31 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 32 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 33 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 34 1 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 + 35 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 36 1 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 + 37 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 + 38 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 39 1 -0.03 0.02 0.03 -0.01 0.00 -0.00 0.01 -0.00 -0.00 + 40 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 41 1 -0.02 0.01 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 42 1 -0.01 0.00 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 43 1 -0.01 -0.03 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 44 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 45 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.07 -0.12 + 46 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.13 -0.11 0.07 + 47 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.03 0.18 + 48 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.06 0.02 0.08 + 49 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.31 0.30 -0.26 + 50 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.09 -0.06 -0.02 + 51 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.13 -0.50 + 52 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 0.07 -0.13 + 53 1 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.03 0.12 -0.38 + 54 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.22 0.22 -0.26 + 55 6 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.03 0.04 + 56 1 -0.09 0.03 0.07 0.00 -0.01 0.00 0.01 0.01 0.01 + 57 1 0.04 0.06 0.07 -0.00 0.01 -0.00 -0.03 0.04 0.01 + 58 1 -0.03 -0.01 -0.07 0.01 0.01 -0.00 0.04 0.01 -0.03 + 133 134 135 + A A A + Frequencies -- 1531.1604 1539.4811 1607.7780 + Red. masses -- 2.3127 2.4796 5.8477 + Frc consts -- 3.1946 3.4625 8.9060 + IR Inten -- 30.3878 69.2725 2.9789 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 8 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 9 1 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 + 10 1 -0.00 0.00 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 + 11 53 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 13 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 14 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 15 6 0.05 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 + 16 6 -0.03 -0.04 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 + 17 6 -0.09 0.11 0.04 -0.01 0.01 0.00 -0.00 0.00 -0.00 + 18 6 0.12 -0.03 0.05 0.01 -0.00 0.00 0.00 -0.00 0.00 + 19 6 -0.02 -0.08 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 20 6 0.00 -0.11 -0.11 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 + 21 1 -0.39 0.27 -0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 + 22 6 0.14 -0.05 0.05 0.01 -0.00 0.00 0.00 -0.00 -0.00 + 23 1 -0.17 0.34 0.23 -0.01 0.02 0.01 -0.00 -0.00 -0.00 + 24 6 -0.07 0.08 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 + 25 1 -0.16 0.36 0.25 -0.01 0.02 0.01 -0.00 0.00 0.00 + 26 1 -0.40 0.25 -0.02 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 + 27 1 -0.09 0.09 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 28 6 0.01 0.00 -0.00 -0.16 -0.04 0.00 0.00 0.00 -0.00 + 29 6 -0.00 -0.00 0.00 0.10 0.01 -0.10 0.00 0.00 -0.00 + 30 6 0.00 -0.00 -0.01 -0.02 0.02 0.17 0.00 0.00 0.00 + 31 6 0.00 0.00 0.00 -0.12 -0.03 -0.04 -0.00 -0.00 -0.00 + 32 6 -0.00 -0.00 0.01 0.12 0.01 -0.10 0.00 0.00 -0.00 + 33 6 -0.00 -0.00 -0.00 0.01 0.02 0.11 -0.00 -0.00 0.00 + 34 1 -0.02 -0.00 0.01 0.44 0.09 -0.14 0.00 0.00 -0.00 + 35 1 -0.01 0.00 0.02 0.22 -0.01 -0.47 0.00 0.00 -0.00 + 36 1 -0.02 -0.00 0.01 0.41 0.07 -0.17 0.00 0.00 -0.00 + 37 1 -0.01 -0.00 0.01 0.20 -0.00 -0.36 0.00 -0.00 -0.00 + 38 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 39 1 -0.01 0.03 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 + 40 6 0.00 0.00 -0.00 -0.04 -0.01 0.03 -0.00 -0.00 0.00 + 41 1 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.00 0.00 + 42 1 -0.00 0.00 0.00 -0.02 0.01 -0.02 -0.00 -0.00 0.00 + 43 1 -0.00 -0.00 -0.00 0.02 0.02 0.03 0.00 0.00 0.00 + 44 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 45 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.22 0.12 0.14 + 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.18 -0.13 -0.00 + 47 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.11 -0.03 -0.18 + 48 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.14 0.05 0.18 + 49 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.12 0.16 -0.24 + 50 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.20 0.13 0.04 + 51 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.08 -0.13 0.26 + 52 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.29 -0.16 -0.20 + 53 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.12 0.15 -0.22 + 54 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.08 -0.12 0.26 + 55 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.02 + 56 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.14 0.04 0.11 + 57 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.15 0.00 0.23 + 58 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.02 -0.27 + 136 137 138 + A A A + Frequencies -- 1621.8779 1635.0350 1638.5239 + Red. masses -- 8.2678 6.5800 6.5022 + Frc consts -- 12.8138 10.3641 10.2852 + IR Inten -- 163.3157 45.0527 2.7201 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.01 -0.01 0.20 -0.21 0.28 0.01 -0.02 0.02 + 2 6 0.02 -0.01 -0.00 -0.13 0.13 -0.13 -0.01 0.01 -0.01 + 3 6 -0.01 0.00 0.00 0.01 -0.06 0.28 -0.00 -0.00 0.02 + 4 6 0.01 -0.01 0.00 -0.12 0.14 -0.25 -0.01 0.01 -0.02 + 5 6 -0.01 0.01 0.01 0.12 -0.11 0.05 0.01 -0.01 0.01 + 6 6 0.01 -0.01 -0.00 -0.06 0.09 -0.21 -0.00 0.01 -0.02 + 7 1 0.01 -0.01 0.02 -0.26 0.28 -0.34 -0.02 0.02 -0.02 + 8 1 -0.02 0.01 0.01 0.08 -0.02 -0.24 0.00 0.00 -0.02 + 9 1 -0.01 0.01 -0.00 0.17 -0.08 -0.29 0.01 -0.01 -0.02 + 10 1 0.02 -0.01 -0.04 -0.16 0.10 0.11 -0.02 0.00 0.01 + 11 53 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 12 6 0.01 -0.01 0.00 -0.10 0.08 -0.02 -0.01 0.01 -0.00 + 13 8 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.00 0.00 + 14 8 -0.01 0.01 -0.00 0.07 -0.06 0.01 0.00 -0.00 0.00 + 15 6 -0.47 -0.08 0.07 -0.01 0.00 -0.00 -0.10 -0.01 0.02 + 16 6 0.54 0.07 -0.09 0.00 0.00 -0.00 0.12 0.01 -0.02 + 17 6 -0.03 0.08 0.08 -0.00 0.00 0.00 0.02 0.03 0.05 + 18 6 -0.08 0.04 -0.01 -0.00 0.00 -0.00 -0.04 0.01 -0.02 + 19 6 -0.02 -0.04 -0.06 -0.00 0.00 -0.00 -0.01 -0.03 -0.03 + 20 6 0.07 -0.02 0.03 0.00 -0.00 -0.00 0.03 0.01 0.03 + 21 1 0.08 -0.05 0.02 0.00 -0.00 0.00 0.05 -0.04 -0.00 + 22 6 0.11 -0.02 0.05 0.00 -0.00 0.00 0.05 -0.00 0.03 + 23 1 -0.10 0.11 0.10 -0.00 -0.00 0.00 -0.04 0.05 0.03 + 24 6 -0.12 -0.02 -0.10 -0.00 0.00 -0.00 -0.06 -0.02 -0.06 + 25 1 0.06 0.04 0.07 0.00 0.00 0.00 0.04 -0.01 0.01 + 26 1 -0.09 0.10 0.04 -0.00 0.00 -0.00 -0.03 0.05 0.02 + 27 1 0.12 0.09 0.18 0.00 0.00 0.00 0.06 0.04 0.08 + 28 6 -0.08 -0.02 -0.01 -0.02 -0.01 -0.01 0.23 0.06 0.08 + 29 6 0.05 0.01 0.07 0.02 0.01 0.02 -0.22 -0.08 -0.23 + 30 6 -0.02 -0.01 -0.06 -0.00 -0.00 -0.02 0.06 0.04 0.21 + 31 6 0.08 0.02 0.02 0.02 0.00 0.01 -0.20 -0.05 -0.09 + 32 6 -0.09 -0.03 -0.08 -0.02 -0.01 -0.02 0.22 0.08 0.27 + 33 6 0.03 0.02 0.05 0.01 0.00 0.02 -0.06 -0.04 -0.22 + 34 1 0.09 0.01 -0.06 0.02 0.00 -0.02 -0.24 -0.03 0.21 + 35 1 -0.08 -0.01 0.08 -0.02 -0.00 0.01 0.21 0.02 -0.17 + 36 1 -0.09 -0.01 0.07 -0.02 -0.00 0.02 0.18 0.01 -0.19 + 37 1 0.07 0.01 -0.02 0.02 0.00 -0.02 -0.23 -0.03 0.19 + 38 16 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 39 1 0.13 -0.35 -0.11 -0.00 -0.00 -0.00 0.03 -0.07 -0.02 + 40 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.03 + 41 1 0.01 -0.01 0.05 0.00 -0.00 0.01 -0.03 0.03 -0.14 + 42 1 0.06 -0.02 -0.08 0.01 -0.00 -0.02 -0.15 0.04 0.21 + 43 1 -0.04 0.04 0.05 -0.01 0.01 0.01 0.11 -0.10 -0.13 + 44 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 45 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 47 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 48 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 49 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 50 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 51 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 52 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 53 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 54 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 55 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 56 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 57 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 58 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 139 140 141 + A A A + Frequencies -- 1651.3619 1659.8664 1662.6126 + Red. masses -- 6.3297 6.6759 6.1121 + Frc consts -- 10.1699 10.8369 9.9547 + IR Inten -- 29.4671 22.6413 52.3230 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.01 -0.13 0.09 0.08 -0.01 0.01 0.01 + 2 6 0.01 -0.01 -0.01 0.27 -0.18 -0.16 0.02 -0.01 -0.01 + 3 6 -0.01 0.00 0.02 -0.15 0.07 0.27 -0.01 0.01 0.02 + 4 6 0.00 -0.00 -0.01 0.15 -0.10 -0.11 0.01 -0.01 -0.01 + 5 6 -0.01 0.01 0.01 -0.24 0.17 0.15 -0.02 0.01 0.01 + 6 6 0.01 -0.00 -0.01 0.15 -0.07 -0.26 0.01 -0.01 -0.02 + 7 1 -0.01 0.00 0.00 -0.09 0.04 0.17 -0.01 0.00 0.01 + 8 1 -0.01 0.01 -0.00 -0.32 0.25 0.05 -0.02 0.02 0.00 + 9 1 0.00 0.00 -0.02 -0.01 0.07 -0.32 -0.00 0.00 -0.03 + 10 1 0.00 -0.00 0.01 -0.02 -0.06 0.40 -0.00 -0.00 0.03 + 11 53 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 12 6 0.01 -0.01 0.00 0.02 -0.02 0.03 0.00 -0.00 0.00 + 13 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 + 14 8 -0.01 0.00 -0.00 -0.03 0.02 -0.01 -0.00 0.00 -0.00 + 15 6 -0.13 -0.03 0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 + 16 6 0.17 0.03 -0.01 -0.03 -0.01 0.00 -0.00 0.00 0.00 + 17 6 -0.21 -0.09 -0.21 0.01 0.00 0.01 0.00 -0.00 0.00 + 18 6 0.16 0.01 0.11 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 + 19 6 0.04 0.15 0.18 -0.00 -0.01 -0.01 -0.00 0.00 0.00 + 20 6 -0.06 -0.14 -0.19 0.00 0.01 0.01 0.00 -0.00 -0.00 + 21 1 -0.16 0.20 0.08 0.00 -0.01 -0.01 0.00 -0.00 0.00 + 22 6 -0.15 -0.03 -0.13 0.00 0.00 0.00 0.00 -0.00 0.00 + 23 1 0.17 -0.24 -0.11 -0.00 0.01 0.00 -0.00 0.00 -0.00 + 24 6 0.22 0.12 0.27 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 + 25 1 -0.19 0.19 0.06 0.01 -0.01 -0.01 0.00 0.00 0.00 + 26 1 0.07 -0.17 -0.12 0.00 0.01 0.01 -0.00 0.00 0.00 + 27 1 -0.30 -0.12 -0.32 0.01 0.00 0.01 0.00 0.00 0.00 + 28 6 0.02 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 29 6 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 30 6 0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 31 6 -0.01 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 + 32 6 0.02 0.01 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 33 6 0.00 -0.00 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 + 34 1 -0.02 -0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 35 1 0.02 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 36 1 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 + 37 1 -0.03 -0.00 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 + 38 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 39 1 0.03 -0.11 -0.00 0.02 0.01 -0.00 -0.01 0.01 0.00 + 40 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 41 1 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 + 42 1 -0.02 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 43 1 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 + 44 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 45 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.05 0.10 + 46 6 -0.00 0.00 0.00 0.01 -0.01 0.02 -0.11 0.13 -0.19 + 47 6 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.05 0.10 -0.24 + 48 6 -0.00 0.00 -0.00 -0.00 0.01 -0.03 0.02 -0.10 0.33 + 49 1 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.18 -0.14 0.01 + 50 6 -0.00 0.00 -0.00 -0.02 0.02 -0.02 0.19 -0.19 0.21 + 51 1 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.11 0.01 0.21 + 52 6 0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.08 0.12 -0.23 + 53 1 -0.00 -0.00 0.00 -0.01 -0.00 0.04 0.08 0.06 -0.45 + 54 1 0.00 -0.00 0.00 0.03 -0.02 0.01 -0.33 0.27 -0.16 + 55 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.04 + 56 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.05 + 57 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.04 + 58 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 + 142 143 144 + A A A + Frequencies -- 1670.1813 1671.6363 1708.1286 + Red. masses -- 6.2483 6.0478 12.3753 + Frc consts -- 10.2693 9.9570 21.2739 + IR Inten -- 9.7211 3.5734 1487.3052 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.05 0.06 + 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 0.05 -0.01 + 3 6 0.00 -0.00 -0.00 -0.00 0.00 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0.00 -0.00 + 57 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 58 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 145 146 147 + A A A + Frequencies -- 3033.2052 3045.2221 3097.2468 + Red. masses -- 1.0402 1.0379 1.0972 + Frc consts -- 5.6388 5.6706 6.2013 + IR Inten -- 72.3926 33.9334 38.4545 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 8 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 9 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 11 53 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 12 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 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0.00 0.00 -0.00 -0.00 + 163 164 165 + A A A + Frequencies -- 3208.3710 3210.5535 3216.3188 + Red. masses -- 1.0963 1.0921 1.0999 + Frc consts -- 6.6489 6.6325 6.7038 + IR Inten -- 22.5470 5.1996 18.8377 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 0.04 -0.02 -0.04 -0.00 0.00 0.00 + 2 6 0.00 -0.00 0.00 -0.01 0.01 -0.03 -0.00 0.00 -0.00 + 3 6 -0.00 0.00 -0.00 0.04 -0.03 0.01 -0.00 0.00 -0.00 + 4 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 5 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 6 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 + 7 1 0.01 -0.00 -0.01 -0.39 0.23 0.47 0.00 -0.00 -0.00 + 8 1 -0.00 0.00 -0.01 0.06 -0.12 0.39 0.00 -0.00 0.00 + 9 1 0.01 -0.01 0.00 -0.45 0.38 -0.13 0.01 -0.01 0.00 + 10 1 -0.01 0.01 -0.00 0.11 -0.09 0.03 0.01 -0.00 0.00 + 11 53 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 13 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 14 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 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0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 51 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 52 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 53 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 54 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 55 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 56 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 57 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 58 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 166 167 168 + A A A + Frequencies -- 3217.4138 3220.4547 3237.6944 + Red. masses -- 1.0936 1.0968 1.0925 + Frc consts -- 6.6697 6.7024 6.7475 + IR Inten -- 1.7726 12.6612 11.5111 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.01 0.01 0.02 + 2 6 -0.00 0.00 -0.00 -0.01 0.02 -0.05 0.00 -0.00 0.01 + 3 6 -0.00 0.00 -0.00 -0.05 0.04 -0.01 0.00 -0.00 0.00 + 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 6 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.06 0.06 -0.02 + 7 1 0.02 -0.01 -0.03 -0.16 0.10 0.20 0.12 -0.07 -0.15 + 8 1 0.00 -0.01 0.03 0.08 -0.17 0.56 -0.01 0.02 -0.06 + 9 1 0.06 -0.05 0.02 0.55 -0.47 0.15 -0.03 0.03 -0.01 + 10 1 0.06 -0.06 0.02 0.09 -0.08 0.03 0.70 -0.63 0.21 + 11 53 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 13 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 14 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 17 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 21 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 23 1 0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.00 0.01 + 24 6 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-0.00 + 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 43 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 44 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 45 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 46 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 47 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 48 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 49 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 50 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 51 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 52 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 53 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 54 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 55 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 56 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 57 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 58 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 53 and mass 126.90040 + Atom 12 has atomic number 6 and mass 12.00000 + Atom 13 has atomic number 8 and mass 15.99491 + Atom 14 has atomic number 8 and mass 15.99491 + Atom 15 has atomic number 6 and mass 12.00000 + Atom 16 has atomic number 6 and mass 12.00000 + Atom 17 has atomic number 6 and mass 12.00000 + Atom 18 has atomic number 6 and mass 12.00000 + Atom 19 has atomic number 6 and mass 12.00000 + Atom 20 has atomic number 6 and mass 12.00000 + Atom 21 has atomic number 1 and mass 1.00783 + Atom 22 has atomic number 6 and mass 12.00000 + Atom 23 has atomic number 1 and mass 1.00783 + Atom 24 has atomic number 6 and mass 12.00000 + Atom 25 has atomic number 1 and mass 1.00783 + Atom 26 has atomic number 1 and mass 1.00783 + Atom 27 has atomic number 1 and mass 1.00783 + Atom 28 has atomic number 6 and mass 12.00000 + Atom 29 has atomic number 6 and mass 12.00000 + Atom 30 has atomic number 6 and mass 12.00000 + Atom 31 has atomic number 6 and mass 12.00000 + Atom 32 has atomic number 6 and mass 12.00000 + Atom 33 has atomic number 6 and mass 12.00000 + Atom 34 has atomic number 1 and mass 1.00783 + Atom 35 has atomic number 1 and mass 1.00783 + Atom 36 has atomic number 1 and mass 1.00783 + Atom 37 has atomic number 1 and mass 1.00783 + Atom 38 has atomic number 16 and mass 31.97207 + Atom 39 has atomic number 1 and mass 1.00783 + Atom 40 has atomic number 6 and mass 12.00000 + Atom 41 has atomic number 1 and mass 1.00783 + Atom 42 has atomic number 1 and mass 1.00783 + Atom 43 has atomic number 1 and mass 1.00783 + Atom 44 has atomic number 16 and mass 31.97207 + Atom 45 has atomic number 6 and mass 12.00000 + Atom 46 has atomic number 6 and mass 12.00000 + Atom 47 has atomic number 6 and mass 12.00000 + Atom 48 has atomic number 6 and mass 12.00000 + Atom 49 has atomic number 1 and mass 1.00783 + Atom 50 has atomic number 6 and mass 12.00000 + Atom 51 has atomic number 1 and mass 1.00783 + Atom 52 has atomic number 6 and mass 12.00000 + Atom 53 has atomic number 1 and mass 1.00783 + Atom 54 has atomic number 1 and mass 1.00783 + Atom 55 has atomic number 6 and mass 12.00000 + Atom 56 has atomic number 1 and mass 1.00783 + Atom 57 has atomic number 1 and mass 1.00783 + Atom 58 has atomic number 1 and mass 1.00783 + Molecular mass: 595.02217 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- ****************************** + X 0.99970 0.01594 0.01874 + Y -0.01504 0.99877 -0.04718 + Z -0.01947 0.04688 0.99871 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.00607 0.00345 0.00313 + Rotational constants (GHZ): 0.12654 0.07195 0.06514 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 1173072.8 (Joules/Mol) + 280.37113 (Kcal/Mol) + Warning -- explicit consideration of 48 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 23.53 25.60 28.74 34.64 43.08 + (Kelvin) 48.61 53.23 57.63 73.77 91.95 + 100.22 103.12 123.23 131.43 140.54 + 188.38 201.17 217.35 220.66 245.68 + 255.42 257.49 290.55 314.55 358.01 + 361.67 361.90 423.23 435.04 445.44 + 467.89 507.45 540.36 544.61 557.92 + 585.97 602.14 603.74 605.83 607.75 + 637.81 695.01 699.34 721.56 737.34 + 775.52 826.25 852.30 898.82 921.32 + 929.65 936.65 939.86 940.03 949.36 + 1003.21 1010.56 1032.96 1041.16 1049.06 + 1053.78 1105.36 1141.46 1174.17 1184.68 + 1190.34 1192.48 1202.44 1217.34 1223.41 + 1237.59 1239.61 1262.52 1315.35 1346.61 + 1386.27 1387.44 1413.12 1427.07 1441.64 + 1448.06 1450.12 1460.73 1462.78 1469.87 + 1470.78 1483.82 1484.78 1488.68 1493.59 + 1525.91 1532.66 1536.28 1541.74 1591.21 + 1602.74 1618.80 1624.51 1629.79 1643.95 + 1693.26 1699.61 1712.17 1725.64 1731.98 + 1739.53 1789.43 1792.20 1793.02 1835.23 + 1844.99 1853.61 1893.55 1905.07 1905.77 + 1919.48 1922.94 1951.89 1993.58 2031.94 + 2031.96 2053.42 2064.09 2118.69 2121.48 + 2127.01 2130.30 2133.27 2133.44 2159.30 + 2188.26 2203.00 2214.97 2313.23 2333.52 + 2352.45 2357.47 2375.94 2388.18 2392.13 + 2403.02 2405.11 2457.62 4364.11 4381.40 + 4456.25 4477.12 4487.90 4497.58 4512.04 + 4548.18 4551.13 4578.93 4584.89 4585.04 + 4587.19 4588.88 4596.55 4602.13 4605.51 + 4614.20 4616.13 4619.27 4627.57 4629.14 + 4633.52 4658.32 + + Zero-point correction= 0.446800 (Hartree/Particle) + Thermal correction to Energy= 0.478966 + Thermal correction to Enthalpy= 0.479911 + Thermal correction to Gibbs Free Energy= 0.377244 + Sum of electronic and zero-point Energies= -8985.617081 + Sum of electronic and thermal Energies= -8985.584914 + Sum of electronic and thermal Enthalpies= -8985.583970 + Sum of electronic and thermal Free Energies= -8985.686636 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 300.556 119.924 216.080 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 45.034 + Rotational 0.889 2.981 37.536 + Vibrational 298.778 113.963 133.510 + Vibration 1 0.593 1.986 7.034 + Vibration 2 0.593 1.986 6.867 + Vibration 3 0.593 1.986 6.637 + Vibration 4 0.593 1.985 6.266 + Vibration 5 0.594 1.984 5.833 + Vibration 6 0.594 1.983 5.594 + Vibration 7 0.594 1.982 5.414 + Vibration 8 0.594 1.981 5.256 + Vibration 9 0.596 1.977 4.768 + Vibration 10 0.597 1.972 4.333 + Vibration 11 0.598 1.969 4.163 + Vibration 12 0.598 1.968 4.107 + Vibration 13 0.601 1.959 3.757 + Vibration 14 0.602 1.955 3.631 + Vibration 15 0.603 1.951 3.500 + Vibration 16 0.612 1.922 2.932 + Vibration 17 0.615 1.914 2.806 + Vibration 18 0.618 1.901 2.659 + Vibration 19 0.619 1.899 2.630 + Vibration 20 0.626 1.878 2.427 + Vibration 21 0.628 1.870 2.354 + Vibration 22 0.629 1.868 2.339 + Vibration 23 0.639 1.837 2.115 + Vibration 24 0.646 1.813 1.970 + Vibration 25 0.662 1.765 1.739 + Vibration 26 0.663 1.760 1.721 + Vibration 27 0.664 1.760 1.720 + Vibration 28 0.689 1.685 1.450 + Vibration 29 0.694 1.669 1.404 + Vibration 30 0.699 1.655 1.364 + Vibration 31 0.709 1.625 1.284 + Vibration 32 0.729 1.570 1.154 + Vibration 33 0.746 1.522 1.057 + Vibration 34 0.749 1.516 1.045 + Vibration 35 0.756 1.496 1.009 + Vibration 36 0.772 1.454 0.936 + Vibration 37 0.781 1.430 0.897 + Vibration 38 0.782 1.428 0.893 + Vibration 39 0.784 1.424 0.888 + Vibration 40 0.785 1.422 0.884 + Vibration 41 0.803 1.376 0.816 + Vibration 42 0.839 1.288 0.702 + Vibration 43 0.842 1.281 0.694 + Vibration 44 0.857 1.247 0.654 + Vibration 45 0.868 1.222 0.628 + Vibration 46 0.894 1.164 0.567 + Vibration 47 0.931 1.087 0.496 + Vibration 48 0.950 1.048 0.463 + Q Log10(Q) Ln(Q) + Total Bot 0.301959-173 -173.520052 -399.544685 + Total V=0 0.984978D+32 31.993427 73.667587 + Vib (Bot) 0.148524-189 -189.828203 -437.095590 + Vib (Bot) 1 0.126680D+02 1.102708 2.539079 + Vib (Bot) 2 0.116444D+02 1.066118 2.454828 + Vib (Bot) 3 0.103710D+02 1.015819 2.339010 + Vib (Bot) 4 0.860125D+01 0.934561 2.151907 + Vib (Bot) 5 0.691538D+01 0.839816 1.933748 + Vib (Bot) 6 0.612685D+01 0.787237 1.812681 + Vib (Bot) 7 0.559332D+01 0.747670 1.721573 + Vib (Bot) 8 0.516538D+01 0.713102 1.641978 + Vib (Bot) 9 0.403141D+01 0.605457 1.394116 + Vib (Bot) 10 0.322988D+01 0.509187 1.172446 + Vib (Bot) 11 0.296101D+01 0.471440 1.085530 + Vib (Bot) 12 0.287692D+01 0.458928 1.056720 + Vib (Bot) 13 0.240238D+01 0.380641 0.876459 + Vib (Bot) 14 0.225032D+01 0.352244 0.811071 + Vib (Bot) 15 0.210187D+01 0.322606 0.742828 + Vib (Bot) 16 0.155667D+01 0.192195 0.442546 + Vib (Bot) 17 0.145435D+01 0.162668 0.374558 + Vib (Bot) 18 0.134184D+01 0.127702 0.294044 + Vib (Bot) 19 0.132082D+01 0.120844 0.278253 + Vib (Bot) 20 0.117990D+01 0.071844 0.165426 + Vib (Bot) 21 0.113234D+01 0.053977 0.124287 + Vib (Bot) 22 0.112269D+01 0.050261 0.115731 + Vib (Bot) 23 0.986636D+00 -0.005843 -0.013455 + Vib (Bot) 24 0.905293D+00 -0.043211 -0.099497 + Vib (Bot) 25 0.784791D+00 -0.105246 -0.242337 + Vib (Bot) 26 0.775911D+00 -0.110188 -0.253717 + Vib (Bot) 27 0.775363D+00 -0.110495 -0.254425 + Vib (Bot) 28 0.648617D+00 -0.188012 -0.432913 + Vib (Bot) 29 0.628114D+00 -0.201962 -0.465034 + Vib (Bot) 30 0.610912D+00 -0.214022 -0.492803 + Vib (Bot) 31 0.576238D+00 -0.239398 -0.551234 + Vib (Bot) 32 0.522194D+00 -0.282168 -0.649717 + Vib (Bot) 33 0.482909D+00 -0.316135 -0.727928 + Vib (Bot) 34 0.478153D+00 -0.320433 -0.737825 + Vib (Bot) 35 0.463710D+00 -0.333754 -0.768496 + Vib (Bot) 36 0.435298D+00 -0.361213 -0.831724 + Vib (Bot) 37 0.420038D+00 -0.376711 -0.867410 + Vib (Bot) 38 0.418572D+00 -0.378230 -0.870906 + Vib (Bot) 39 0.416665D+00 -0.380213 -0.875472 + Vib (Bot) 40 0.414922D+00 -0.382033 -0.879664 + Vib (Bot) 41 0.388940D+00 -0.410117 -0.944329 + Vib (Bot) 42 0.345319D+00 -0.461780 -1.063287 + Vib (Bot) 43 0.342287D+00 -0.465610 -1.072107 + Vib (Bot) 44 0.327276D+00 -0.485086 -1.116951 + Vib (Bot) 45 0.317136D+00 -0.498754 -1.148423 + Vib (Bot) 46 0.294209D+00 -0.531344 -1.223466 + Vib (Bot) 47 0.266868D+00 -0.573704 -1.321003 + Vib (Bot) 48 0.254043D+00 -0.595094 -1.370254 + Vib (V=0) 0.484480D+16 15.685276 36.116683 + Vib (V=0) 1 0.131779D+02 1.119845 2.578538 + Vib (V=0) 2 0.121552D+02 1.084761 2.497754 + Vib (V=0) 3 0.108830D+02 1.036749 2.387202 + Vib (V=0) 4 0.911577D+01 0.959793 2.210006 + Vib (V=0) 5 0.743343D+01 0.871190 2.005988 + Vib (V=0) 6 0.664722D+01 0.822640 1.894199 + Vib (V=0) 7 0.611562D+01 0.786441 1.810846 + Vib (V=0) 8 0.568952D+01 0.755076 1.738626 + Vib (V=0) 9 0.456230D+01 0.659184 1.517826 + Vib (V=0) 10 0.376836D+01 0.576152 1.326639 + Vib (V=0) 11 0.350293D+01 0.544431 1.253599 + Vib (V=0) 12 0.342005D+01 0.534032 1.229654 + Vib (V=0) 13 0.295386D+01 0.470390 1.083112 + Vib (V=0) 14 0.280520D+01 0.447963 1.031473 + Vib (V=0) 15 0.266052D+01 0.424967 0.978523 + Vib (V=0) 16 0.213499D+01 0.329397 0.758464 + Vib (V=0) 17 0.203790D+01 0.309182 0.711918 + Vib (V=0) 18 0.193197D+01 0.286001 0.658541 + Vib (V=0) 19 0.191229D+01 0.281554 0.648302 + Vib (V=0) 20 0.178147D+01 0.250777 0.577436 + Vib (V=0) 21 0.173782D+01 0.240004 0.552631 + Vib (V=0) 22 0.172900D+01 0.237795 0.547543 + Vib (V=0) 23 0.160610D+01 0.205772 0.473807 + Vib (V=0) 24 0.153419D+01 0.185880 0.428005 + Vib (V=0) 25 0.143054D+01 0.155499 0.358049 + Vib (V=0) 26 0.142306D+01 0.153223 0.352809 + Vib (V=0) 27 0.142260D+01 0.153082 0.352485 + Vib (V=0) 28 0.131897D+01 0.120233 0.276848 + Vib (V=0) 29 0.130282D+01 0.114886 0.264535 + Vib (V=0) 30 0.128944D+01 0.110401 0.254207 + Vib (V=0) 31 0.126292D+01 0.101377 0.233428 + Vib (V=0) 32 0.122297D+01 0.087416 0.201283 + Vib (V=0) 33 0.119513D+01 0.077414 0.178252 + Vib (V=0) 34 0.119183D+01 0.076215 0.175491 + Vib (V=0) 35 0.118193D+01 0.072591 0.167148 + Vib (V=0) 36 0.116294D+01 0.065556 0.150948 + Vib (V=0) 37 0.115302D+01 0.061836 0.142382 + Vib (V=0) 38 0.115208D+01 0.061481 0.141565 + Vib (V=0) 39 0.115085D+01 0.061020 0.140504 + Vib (V=0) 40 0.114974D+01 0.060599 0.139535 + Vib (V=0) 41 0.113346D+01 0.054407 0.125277 + Vib (V=0) 42 0.110766D+01 0.044405 0.102246 + Vib (V=0) 43 0.110594D+01 0.043731 0.100693 + Vib (V=0) 44 0.109759D+01 0.040439 0.093114 + Vib (V=0) 45 0.109209D+01 0.038260 0.088097 + Vib (V=0) 46 0.108014D+01 0.033479 0.077088 + Vib (V=0) 47 0.106676D+01 0.028067 0.064627 + Vib (V=0) 48 0.106084D+01 0.025648 0.059058 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.570497D+09 8.756254 20.162019 + Rotational 0.356367D+08 7.551897 17.388886 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000011733 -0.000014739 -0.000008431 + 2 6 -0.000010002 0.000029930 0.000018666 + 3 6 -0.000008605 -0.000013795 -0.000004287 + 4 6 0.000024086 0.000002538 0.000015661 + 5 6 -0.000012219 0.000012832 0.000032884 + 6 6 0.000019275 -0.000035745 -0.000034260 + 7 1 0.000001059 -0.000000951 0.000002077 + 8 1 0.000003781 0.000001309 0.000005738 + 9 1 -0.000000433 -0.000003636 -0.000003462 + 10 1 -0.000014611 -0.000003292 -0.000011476 + 11 53 0.000017430 -0.000026865 0.000030778 + 12 6 -0.000006968 0.000003714 0.000002561 + 13 8 -0.000012103 0.000004094 0.000000526 + 14 8 -0.000001253 0.000001222 -0.000007735 + 15 6 -0.000031264 -0.000014931 -0.000035434 + 16 6 0.000023675 -0.000004573 0.000027659 + 17 6 -0.000008703 0.000001132 0.000001961 + 18 6 0.000007684 -0.000000010 0.000009967 + 19 6 -0.000016062 -0.000003468 -0.000018711 + 20 6 -0.000000276 0.000005223 0.000001720 + 21 1 -0.000002390 0.000001226 -0.000001611 + 22 6 0.000002385 -0.000002744 -0.000000113 + 23 1 0.000004841 -0.000001949 -0.000003854 + 24 6 -0.000003156 0.000001463 -0.000001891 + 25 1 -0.000000737 -0.000000857 -0.000000978 + 26 1 -0.000000363 0.000001154 -0.000003909 + 27 1 -0.000000630 -0.000000783 -0.000003149 + 28 6 -0.000010946 -0.000005327 0.000002888 + 29 6 0.000013293 0.000006424 -0.000005982 + 30 6 -0.000004757 -0.000017984 -0.000005030 + 31 6 -0.000011921 -0.000009715 0.000007954 + 32 6 0.000012562 0.000019074 0.000000975 + 33 6 -0.000000796 0.000002741 0.000004929 + 34 1 -0.000001455 -0.000001128 0.000003447 + 35 1 0.000036213 0.000000910 0.000008834 + 36 1 -0.000000714 0.000010575 -0.000003007 + 37 1 0.000002528 0.000006613 0.000000790 + 38 16 0.000017016 0.000008413 0.000001809 + 39 1 -0.000026245 0.000017861 0.000000508 + 40 6 -0.000003727 -0.000006533 0.000000333 + 41 1 0.000001837 0.000006842 0.000001306 + 42 1 0.000002551 -0.000006011 0.000006897 + 43 1 0.000001487 0.000000111 -0.000005651 + 44 16 -0.000029184 0.000031001 -0.000005138 + 45 6 0.000049162 -0.000042816 -0.000000820 + 46 6 0.000015272 0.000002968 -0.000004673 + 47 6 -0.000002114 -0.000010988 -0.000009611 + 48 6 -0.000019508 0.000021230 -0.000010045 + 49 1 -0.000011851 -0.000007539 0.000007890 + 50 6 -0.000015927 -0.000006098 0.000002382 + 51 1 0.000007428 0.000002347 -0.000000126 + 52 6 0.000003006 0.000027350 -0.000000478 + 53 1 -0.000003005 0.000005157 -0.000002226 + 54 1 0.000003218 0.000003655 -0.000001143 + 55 6 -0.000037773 -0.000031939 -0.000025998 + 56 1 -0.000004513 -0.000002899 0.000001466 + 57 1 0.000022231 0.000031975 0.000011087 + 58 1 0.000033926 0.000006232 0.000005537 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000049162 RMS 0.000014058 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000178676 RMS 0.000020295 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- -0.00648 0.00009 0.00149 0.00216 0.00443 + Eigenvalues --- 0.00528 0.00719 0.01125 0.01177 0.01398 + Eigenvalues --- 0.01538 0.01585 0.01619 0.01712 0.01727 + Eigenvalues --- 0.01741 0.01756 0.01778 0.01819 0.01840 + Eigenvalues --- 0.01884 0.01941 0.01951 0.02053 0.02089 + Eigenvalues --- 0.02153 0.02246 0.02295 0.02308 0.02327 + Eigenvalues --- 0.02362 0.02375 0.02428 0.02495 0.02563 + Eigenvalues --- 0.02577 0.02583 0.02597 0.02711 0.02764 + Eigenvalues --- 0.02812 0.02828 0.02883 0.02891 0.02907 + Eigenvalues --- 0.02930 0.03148 0.03410 0.04034 0.04955 + Eigenvalues --- 0.05559 0.05670 0.05742 0.05819 0.06830 + Eigenvalues --- 0.10117 0.10557 0.10772 0.11025 0.11178 + Eigenvalues --- 0.11296 0.11313 0.11401 0.11501 0.11737 + Eigenvalues --- 0.11812 0.11905 0.11948 0.12075 0.12078 + Eigenvalues --- 0.12188 0.12224 0.12226 0.12406 0.12522 + Eigenvalues --- 0.12648 0.12672 0.13676 0.14158 0.14465 + Eigenvalues --- 0.14516 0.14541 0.14590 0.15233 0.16925 + Eigenvalues --- 0.17160 0.17593 0.17864 0.18182 0.18217 + Eigenvalues --- 0.18597 0.18668 0.19226 0.19270 0.19350 + Eigenvalues --- 0.19423 0.19499 0.19629 0.19731 0.19860 + Eigenvalues --- 0.20331 0.21111 0.21205 0.21783 0.23262 + Eigenvalues --- 0.25262 0.25533 0.26847 0.27863 0.28501 + Eigenvalues --- 0.28746 0.28766 0.30007 0.32257 0.32497 + Eigenvalues --- 0.33296 0.33531 0.33647 0.34007 0.34161 + Eigenvalues --- 0.34192 0.34474 0.34660 0.35143 0.35285 + Eigenvalues --- 0.35608 0.35689 0.35813 0.35926 0.36004 + Eigenvalues --- 0.36058 0.36136 0.36169 0.36212 0.36232 + Eigenvalues --- 0.36292 0.36337 0.36502 0.36541 0.36877 + Eigenvalues --- 0.37503 0.40153 0.40726 0.41024 0.41961 + Eigenvalues --- 0.42244 0.42436 0.42458 0.42987 0.45175 + Eigenvalues --- 0.45919 0.46743 0.47274 0.47680 0.47771 + Eigenvalues --- 0.47940 0.48038 0.48111 0.49725 0.50267 + Eigenvalues --- 0.51465 0.51741 0.51842 0.55814 0.62669 + Eigenvalues --- 0.78573 0.99401 1.45193 + Eigenvalue 1 is -6.48D-03 should be greater than 0.000000 Eigenvector: + D37 R14 D38 A74 D35 + 1 -0.52864 -0.40007 -0.39035 0.30882 0.29226 + D36 A20 A21 D30 D32 + 1 0.26996 -0.14745 0.13412 0.12036 0.11416 + Angle between quadratic step and forces= 86.51 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00417087 RMS(Int)= 0.00001731 + Iteration 2 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000003 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62660 -0.00000 0.00000 -0.00002 -0.00002 2.62658 + R2 2.62705 0.00000 0.00000 0.00000 0.00000 2.62705 + R3 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 + R4 2.62263 0.00003 0.00000 0.00007 0.00007 2.62271 + R5 2.04861 0.00000 0.00000 0.00001 0.00001 2.04862 + R6 2.63521 -0.00000 0.00000 -0.00001 -0.00001 2.63520 + R7 2.04791 0.00000 0.00000 0.00001 0.00001 2.04791 + R8 2.62332 -0.00002 0.00000 0.00001 0.00001 2.62333 + R9 2.87710 -0.00001 0.00000 -0.00002 -0.00002 2.87708 + R10 2.61534 -0.00006 0.00000 -0.00014 -0.00014 2.61520 + R11 4.03827 -0.00001 0.00000 0.00003 0.00003 4.03830 + R12 2.04461 0.00001 0.00000 -0.00000 -0.00000 2.04460 + R13 3.99118 0.00002 0.00000 0.00012 0.00012 3.99130 + R14 8.56270 0.00002 0.00000 0.00503 0.00503 8.56773 + R15 2.40090 0.00001 0.00000 0.00002 0.00002 2.40092 + R16 2.32802 -0.00001 0.00000 -0.00001 -0.00001 2.32801 + R17 2.52797 -0.00006 0.00000 -0.00004 -0.00004 2.52793 + R18 2.05815 -0.00000 0.00000 0.00002 0.00002 2.05817 + R19 2.80715 0.00002 0.00000 0.00001 0.00001 2.80716 + R20 3.36430 -0.00004 0.00000 -0.00009 -0.00009 3.36421 + R21 2.63943 -0.00000 0.00000 -0.00002 -0.00002 2.63941 + R22 2.63749 -0.00001 0.00000 -0.00006 -0.00006 2.63743 + R23 2.62320 0.00001 0.00000 0.00002 0.00002 2.62322 + R24 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 + R25 2.62683 -0.00000 0.00000 0.00000 0.00000 2.62684 + R26 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 + R27 2.63209 -0.00000 0.00000 0.00000 0.00000 2.63209 + R28 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 + R29 2.62744 -0.00000 0.00000 -0.00001 -0.00001 2.62743 + R30 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 + R31 2.04947 0.00000 0.00000 -0.00000 -0.00000 2.04947 + R32 2.62693 0.00000 0.00000 0.00010 0.00010 2.62704 + R33 2.62986 -0.00001 0.00000 -0.00012 -0.00012 2.62974 + R34 2.04929 -0.00000 0.00000 -0.00001 -0.00001 2.04929 + R35 2.63568 0.00001 0.00000 -0.00008 -0.00008 2.63560 + R36 3.37506 -0.00003 0.00000 -0.00004 -0.00004 3.37502 + R37 2.62002 0.00001 0.00000 0.00012 0.00012 2.62014 + R38 2.04899 0.00004 0.00000 0.00006 0.00006 2.04905 + R39 2.64312 -0.00000 0.00000 -0.00011 -0.00011 2.64301 + R40 2.05176 -0.00000 0.00000 -0.00002 -0.00002 2.05174 + R41 2.63395 -0.00000 0.00000 0.00009 0.00009 2.63404 + R42 2.84207 -0.00001 0.00000 -0.00002 -0.00002 2.84205 + R43 2.05114 -0.00000 0.00000 0.00000 0.00000 2.05114 + R44 2.06887 0.00001 0.00000 0.00010 0.00010 2.06897 + R45 2.06335 -0.00000 0.00000 0.00001 0.00001 2.06336 + R46 2.06610 -0.00001 0.00000 -0.00012 -0.00012 2.06598 + R47 3.34168 0.00002 0.00000 0.00010 0.00010 3.34178 + R48 2.65820 -0.00002 0.00000 -0.00006 -0.00006 2.65815 + R49 2.65951 0.00000 0.00000 0.00001 0.00001 2.65952 + R50 2.62905 -0.00001 0.00000 -0.00001 -0.00001 2.62905 + R51 2.05172 -0.00001 0.00000 -0.00003 -0.00003 2.05170 + R52 2.62820 -0.00001 0.00000 -0.00002 -0.00002 2.62819 + R53 2.05193 -0.00000 0.00000 -0.00001 -0.00001 2.05192 + R54 2.63654 0.00000 0.00000 -0.00000 -0.00000 2.63654 + R55 2.05476 -0.00001 0.00000 -0.00001 -0.00001 2.05474 + R56 2.63827 -0.00002 0.00000 -0.00002 -0.00002 2.63825 + 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Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3899 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.3902 -DE/DX = 0.0 ! + ! R3 R(1,7) 1.0842 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.3879 -DE/DX = 0.0 ! + ! R5 R(2,8) 1.0841 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.3945 -DE/DX = 0.0 ! + ! R7 R(3,9) 1.0837 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.3882 -DE/DX = 0.0 ! + ! R9 R(4,12) 1.5225 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.3839 -DE/DX = -0.0001 ! + ! R11 R(5,11) 2.137 -DE/DX = 0.0 ! + ! R12 R(6,10) 1.082 -DE/DX = 0.0 ! + ! R13 R(11,15) 2.1121 -DE/DX = 0.0 ! + ! R14 R(11,44) 4.5338 -DE/DX = 0.0 ! + ! R15 R(12,13) 1.2705 -DE/DX = 0.0 ! + ! R16 R(12,14) 1.2319 -DE/DX = 0.0 ! + ! R17 R(15,16) 1.3377 -DE/DX = -0.0001 ! + ! R18 R(15,39) 1.0891 -DE/DX = 0.0 ! + ! R19 R(16,17) 1.4855 -DE/DX = 0.0 ! + ! R20 R(16,38) 1.7803 -DE/DX = 0.0 ! + ! R21 R(17,18) 1.3967 -DE/DX = 0.0 ! + ! R22 R(17,19) 1.3957 -DE/DX = 0.0 ! + ! R23 R(18,20) 1.3881 -DE/DX = 0.0 ! + ! R24 R(18,21) 1.0845 -DE/DX = 0.0 ! + ! R25 R(19,22) 1.3901 -DE/DX = 0.0 ! + ! R26 R(19,23) 1.0849 -DE/DX = 0.0 ! + ! R27 R(20,24) 1.3928 -DE/DX = 0.0 ! + ! R28 R(20,25) 1.0844 -DE/DX = 0.0 ! + ! R29 R(22,24) 1.3904 -DE/DX = 0.0 ! + ! R30 R(22,26) 1.0845 -DE/DX = 0.0 ! + ! R31 R(24,27) 1.0845 -DE/DX = 0.0 ! + ! R32 R(28,29) 1.3902 -DE/DX = 0.0 ! + ! R33 R(28,33) 1.3916 -DE/DX = 0.0 ! + ! R34 R(28,34) 1.0844 -DE/DX = 0.0 ! + ! R35 R(29,30) 1.3947 -DE/DX = 0.0 ! + ! R36 R(29,38) 1.786 -DE/DX = 0.0 ! + ! R37 R(30,31) 1.3865 -DE/DX = 0.0 ! + ! R38 R(30,35) 1.0843 -DE/DX = 0.0 ! + ! R39 R(31,32) 1.3986 -DE/DX = 0.0 ! + ! R40 R(31,36) 1.0857 -DE/DX = 0.0 ! + ! R41 R(32,33) 1.3939 -DE/DX = 0.0 ! + ! R42 R(32,40) 1.5039 -DE/DX = 0.0 ! + ! R43 R(33,37) 1.0854 -DE/DX = 0.0 ! + ! R44 R(40,41) 1.0948 -DE/DX = 0.0 ! + ! R45 R(40,42) 1.0919 -DE/DX = 0.0 ! + ! R46 R(40,43) 1.0933 -DE/DX = 0.0 ! + ! R47 R(44,45) 1.7684 -DE/DX = 0.0 ! + ! R48 R(45,46) 1.4066 -DE/DX = 0.0 ! + ! R49 R(45,47) 1.4074 -DE/DX = 0.0 ! + ! R50 R(46,48) 1.3912 -DE/DX = 0.0 ! + ! R51 R(46,49) 1.0857 -DE/DX = 0.0 ! + ! R52 R(47,50) 1.3908 -DE/DX = 0.0 ! + ! R53 R(47,51) 1.0858 -DE/DX = 0.0 ! + ! R54 R(48,52) 1.3952 -DE/DX = 0.0 ! + ! R55 R(48,53) 1.0873 -DE/DX = 0.0 ! + ! R56 R(50,52) 1.3961 -DE/DX = 0.0 ! + ! R57 R(50,54) 1.0874 -DE/DX = 0.0 ! + ! R58 R(52,55) 1.5061 -DE/DX = 0.0 ! + ! R59 R(55,56) 1.0962 -DE/DX = 0.0 ! + ! R60 R(55,57) 1.0934 -DE/DX = 0.0 ! + ! R61 R(55,58) 1.093 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 120.3094 -DE/DX = 0.0 ! + ! A2 A(2,1,7) 120.5146 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 119.1725 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 119.9606 -DE/DX = 0.0 ! + ! A5 A(1,2,8) 120.0593 -DE/DX = 0.0 ! + ! A6 A(3,2,8) 119.9779 -DE/DX = 0.0 ! + ! A7 A(2,3,4) 120.9757 -DE/DX = 0.0 ! + ! A8 A(2,3,9) 121.0136 -DE/DX = 0.0 ! + ! A9 A(4,3,9) 118.0104 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 117.4492 -DE/DX = 0.0 ! + ! A11 A(3,4,12) 120.7562 -DE/DX = 0.0001 ! + ! A12 A(5,4,12) 121.7946 -DE/DX = -0.0001 ! + ! A13 A(4,5,6) 122.9426 -DE/DX = 0.0 ! + ! A14 A(4,5,11) 116.7393 -DE/DX = 0.0 ! + ! A15 A(6,5,11) 120.3178 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 118.3589 -DE/DX = 0.0 ! + ! A17 A(1,6,10) 120.0256 -DE/DX = 0.0 ! + ! A18 A(5,6,10) 121.6084 -DE/DX = 0.0 ! + ! A19 A(5,11,15) 94.09 -DE/DX = 0.0 ! + ! A20 A(5,11,44) 98.4507 -DE/DX = 0.0001 ! + ! A21 A(15,11,44) 52.3384 -DE/DX = 0.0 ! + ! A22 A(4,12,13) 114.2956 -DE/DX = 0.0 ! + ! A23 A(4,12,14) 118.8161 -DE/DX = 0.0 ! + ! A24 A(13,12,14) 126.8882 -DE/DX = 0.0 ! + ! A25 A(11,15,16) 125.6456 -DE/DX = 0.0 ! + ! A26 A(11,15,39) 112.2648 -DE/DX = 0.0 ! + ! A27 A(16,15,39) 122.0643 -DE/DX = 0.0 ! + ! A28 A(15,16,17) 119.0807 -DE/DX = 0.0 ! + ! A29 A(15,16,38) 122.1405 -DE/DX = 0.0 ! + ! A30 A(17,16,38) 118.7766 -DE/DX = 0.0 ! + ! A31 A(16,17,18) 121.4925 -DE/DX = 0.0 ! + ! A32 A(16,17,19) 119.0164 -DE/DX = 0.0 ! + ! A33 A(18,17,19) 119.4905 -DE/DX = 0.0 ! + ! A34 A(17,18,20) 120.0958 -DE/DX = 0.0 ! + ! A35 A(17,18,21) 119.9225 -DE/DX = 0.0 ! + ! A36 A(20,18,21) 119.98 -DE/DX = 0.0 ! + ! A37 A(17,19,22) 120.2675 -DE/DX = 0.0 ! + ! A38 A(17,19,23) 119.5197 -DE/DX = 0.0 ! + ! A39 A(22,19,23) 120.2087 -DE/DX = 0.0 ! + ! A40 A(18,20,24) 120.2313 -DE/DX = 0.0 ! + ! A41 A(18,20,25) 119.6716 -DE/DX = 0.0 ! + ! A42 A(24,20,25) 120.097 -DE/DX = 0.0 ! + ! A43 A(19,22,24) 120.0537 -DE/DX = 0.0 ! + ! A44 A(19,22,26) 119.6834 -DE/DX = 0.0 ! + ! A45 A(24,22,26) 120.2619 -DE/DX = 0.0 ! + ! A46 A(20,24,22) 119.8567 -DE/DX = 0.0 ! + ! A47 A(20,24,27) 120.0366 -DE/DX = 0.0 ! + ! A48 A(22,24,27) 120.1064 -DE/DX = 0.0 ! + ! A49 A(29,28,33) 119.7925 -DE/DX = 0.0 ! + ! A50 A(29,28,34) 120.2547 -DE/DX = 0.0 ! + ! A51 A(33,28,34) 119.9504 -DE/DX = 0.0 ! + ! A52 A(28,29,30) 119.8702 -DE/DX = 0.0 ! + ! A53 A(28,29,38) 119.2455 -DE/DX = 0.0 ! + ! A54 A(30,29,38) 120.8634 -DE/DX = 0.0 ! + ! A55 A(29,30,31) 119.7578 -DE/DX = 0.0 ! + ! A56 A(29,30,35) 120.2321 -DE/DX = 0.0 ! + ! A57 A(31,30,35) 120.0088 -DE/DX = 0.0 ! + ! A58 A(30,31,32) 121.195 -DE/DX = 0.0 ! + ! A59 A(30,31,36) 119.2869 -DE/DX = 0.0 ! + ! A60 A(32,31,36) 119.5155 -DE/DX = 0.0 ! + ! A61 A(31,32,33) 118.2206 -DE/DX = 0.0 ! + ! A62 A(31,32,40) 120.4756 -DE/DX = 0.0 ! + ! A63 A(33,32,40) 121.2995 -DE/DX = 0.0 ! + ! A64 A(28,33,32) 121.1445 -DE/DX = 0.0 ! + ! A65 A(28,33,37) 119.2364 -DE/DX = 0.0 ! + ! A66 A(32,33,37) 119.6141 -DE/DX = 0.0 ! + ! A67 A(16,38,29) 101.9818 -DE/DX = -0.0001 ! + ! A68 A(32,40,41) 110.5417 -DE/DX = 0.0 ! + ! A69 A(32,40,42) 111.3377 -DE/DX = 0.0 ! + ! A70 A(32,40,43) 111.0803 -DE/DX = 0.0 ! + ! A71 A(41,40,42) 107.9285 -DE/DX = 0.0 ! + ! A72 A(41,40,43) 107.3345 -DE/DX = 0.0 ! + ! A73 A(42,40,43) 108.4704 -DE/DX = 0.0 ! + ! A74 A(11,44,45) 68.6027 -DE/DX = 0.0002 ! + ! A75 A(44,45,46) 122.0451 -DE/DX = 0.0001 ! + ! A76 A(44,45,47) 121.9024 -DE/DX = -0.0001 ! + ! A77 A(46,45,47) 116.0503 -DE/DX = 0.0 ! + ! A78 A(45,46,48) 121.8441 -DE/DX = 0.0 ! + ! A79 A(45,46,49) 119.0161 -DE/DX = 0.0 ! + ! A80 A(48,46,49) 119.1382 -DE/DX = 0.0 ! + ! A81 A(45,47,50) 121.8266 -DE/DX = 0.0 ! + ! A82 A(45,47,51) 118.9651 -DE/DX = 0.0 ! + ! A83 A(50,47,51) 119.2038 -DE/DX = 0.0 ! + ! A84 A(46,48,52) 121.5929 -DE/DX = 0.0 ! + ! A85 A(46,48,53) 119.0425 -DE/DX = 0.0 ! + ! A86 A(52,48,53) 119.3644 -DE/DX = 0.0 ! + ! A87 A(47,50,52) 121.5908 -DE/DX = 0.0 ! + ! A88 A(47,50,54) 119.0501 -DE/DX = 0.0 ! + ! A89 A(52,50,54) 119.359 -DE/DX = 0.0 ! + ! A90 A(48,52,50) 117.0643 -DE/DX = 0.0 ! + ! A91 A(48,52,55) 121.5175 -DE/DX = 0.0 ! + ! A92 A(50,52,55) 121.4154 -DE/DX = 0.0 ! + ! A93 A(52,55,56) 111.1214 -DE/DX = 0.0 ! + ! A94 A(52,55,57) 111.3913 -DE/DX = 0.0 ! + ! A95 A(52,55,58) 111.2682 -DE/DX = 0.0 ! + ! A96 A(56,55,57) 107.3015 -DE/DX = 0.0 ! + ! A97 A(56,55,58) 107.4794 -DE/DX = 0.0 ! + ! A98 A(57,55,58) 108.0898 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 0.1439 -DE/DX = 0.0 ! + ! D2 D(6,1,2,8) 179.6083 -DE/DX = 0.0 ! + ! D3 D(7,1,2,3) -179.1639 -DE/DX = 0.0 ! + ! D4 D(7,1,2,8) 0.3004 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) 0.3797 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) -178.6657 -DE/DX = 0.0 ! + ! D7 D(7,1,6,5) 179.6968 -DE/DX = 0.0 ! + ! D8 D(7,1,6,10) 0.6514 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) -0.563 -DE/DX = 0.0 ! + ! D10 D(1,2,3,9) 179.6294 -DE/DX = 0.0 ! + ! D11 D(8,2,3,4) 179.9722 -DE/DX = 0.0 ! + ! D12 D(8,2,3,9) 0.1646 -DE/DX = 0.0 ! + ! D13 D(2,3,4,5) 0.4332 -DE/DX = 0.0 ! + ! D14 D(2,3,4,12) -179.4887 -DE/DX = 0.0 ! + ! D15 D(9,3,4,5) -179.7535 -DE/DX = 0.0 ! + ! D16 D(9,3,4,12) 0.3246 -DE/DX = 0.0 ! + ! D17 D(3,4,5,6) 0.1118 -DE/DX = 0.0 ! + ! D18 D(3,4,5,11) -179.6933 -DE/DX = 0.0 ! + ! D19 D(12,4,5,6) -179.9671 -DE/DX = 0.0 ! + ! D20 D(12,4,5,11) 0.2278 -DE/DX = 0.0 ! + ! D21 D(3,4,12,13) 178.5854 -DE/DX = 0.0 ! + ! D22 D(3,4,12,14) -1.3084 -DE/DX = 0.0 ! + ! D23 D(5,4,12,13) -1.333 -DE/DX = 0.0 ! + ! D24 D(5,4,12,14) 178.7731 -DE/DX = 0.0 ! + ! D25 D(4,5,6,1) -0.5151 -DE/DX = 0.0 ! + ! D26 D(4,5,6,10) 178.5144 -DE/DX = 0.0 ! + ! D27 D(11,5,6,1) 179.2832 -DE/DX = 0.0 ! + ! D28 D(11,5,6,10) -1.6872 -DE/DX = 0.0 ! + ! D29 D(4,5,11,15) -177.2348 -DE/DX = 0.0 ! + ! D30 D(4,5,11,44) -124.7271 -DE/DX = 0.0 ! + ! D31 D(6,5,11,15) 2.9547 -DE/DX = 0.0 ! + ! D32 D(6,5,11,44) 55.4623 -DE/DX = 0.0 ! + ! D33 D(5,11,15,16) -81.9413 -DE/DX = 0.0001 ! + ! D34 D(5,11,15,39) 99.8678 -DE/DX = 0.0001 ! + ! D35 D(44,11,15,16) -179.4642 -DE/DX = 0.0 ! + ! D36 D(44,11,15,39) 2.3448 -DE/DX = 0.0 ! + ! D37 D(5,11,44,45) 12.5684 -DE/DX = 0.0 ! + ! D38 D(15,11,44,45) 101.217 -DE/DX = 0.0 ! + ! D39 D(11,15,16,17) 176.0197 -DE/DX = 0.0 ! + ! D40 D(11,15,16,38) -4.5219 -DE/DX = 0.0 ! + ! D41 D(39,15,16,17) -5.9559 -DE/DX = 0.0 ! + ! D42 D(39,15,16,38) 173.5025 -DE/DX = 0.0 ! + ! D43 D(15,16,17,18) 131.6654 -DE/DX = 0.0 ! + ! D44 D(15,16,17,19) -48.6111 -DE/DX = 0.0 ! + ! D45 D(38,16,17,18) -47.8114 -DE/DX = 0.0 ! + ! D46 D(38,16,17,19) 131.9121 -DE/DX = 0.0 ! + ! D47 D(15,16,38,29) 147.3879 -DE/DX = 0.0 ! + ! D48 D(17,16,38,29) -33.1521 -DE/DX = 0.0 ! + ! D49 D(16,17,18,20) -179.4608 -DE/DX = 0.0 ! + ! D50 D(16,17,18,21) 0.0704 -DE/DX = 0.0 ! + ! D51 D(19,17,18,20) 0.817 -DE/DX = 0.0 ! + ! D52 D(19,17,18,21) -179.6518 -DE/DX = 0.0 ! + ! D53 D(16,17,19,22) 179.7219 -DE/DX = 0.0 ! + ! D54 D(16,17,19,23) -1.0211 -DE/DX = 0.0 ! + ! D55 D(18,17,19,22) -0.549 -DE/DX = 0.0 ! + ! D56 D(18,17,19,23) 178.708 -DE/DX = 0.0 ! + ! D57 D(17,18,20,24) -0.658 -DE/DX = 0.0 ! + ! D58 D(17,18,20,25) 179.4084 -DE/DX = 0.0 ! + ! D59 D(21,18,20,24) 179.811 -DE/DX = 0.0 ! + ! D60 D(21,18,20,25) -0.1226 -DE/DX = 0.0 ! + ! D61 D(17,19,22,24) 0.1197 -DE/DX = 0.0 ! + ! D62 D(17,19,22,26) 179.7617 -DE/DX = 0.0 ! + ! D63 D(23,19,22,24) -179.1321 -DE/DX = 0.0 ! + ! D64 D(23,19,22,26) 0.5099 -DE/DX = 0.0 ! + ! D65 D(18,20,24,22) 0.2241 -DE/DX = 0.0 ! + ! D66 D(18,20,24,27) -179.564 -DE/DX = 0.0 ! + ! D67 D(25,20,24,22) -179.8425 -DE/DX = 0.0 ! + ! D68 D(25,20,24,27) 0.3694 -DE/DX = 0.0 ! + ! D69 D(19,22,24,20) 0.0455 -DE/DX = 0.0 ! + ! D70 D(19,22,24,27) 179.8335 -DE/DX = 0.0 ! + ! D71 D(26,22,24,20) -179.5943 -DE/DX = 0.0 ! + ! D72 D(26,22,24,27) 0.1936 -DE/DX = 0.0 ! + ! D73 D(33,28,29,30) 0.1526 -DE/DX = 0.0 ! + ! D74 D(33,28,29,38) 178.5072 -DE/DX = 0.0 ! + ! D75 D(34,28,29,30) 179.5944 -DE/DX = 0.0 ! + ! D76 D(34,28,29,38) -2.051 -DE/DX = 0.0 ! + ! D77 D(29,28,33,32) 1.0013 -DE/DX = 0.0 ! + ! D78 D(29,28,33,37) -179.8193 -DE/DX = 0.0 ! + ! D79 D(34,28,33,32) -178.4422 -DE/DX = 0.0 ! + ! D80 D(34,28,33,37) 0.7373 -DE/DX = 0.0 ! + ! D81 D(28,29,30,31) -1.2553 -DE/DX = 0.0 ! + ! D82 D(28,29,30,35) 179.167 -DE/DX = 0.0 ! + ! D83 D(38,29,30,31) -179.5828 -DE/DX = 0.0 ! + ! D84 D(38,29,30,35) 0.8395 -DE/DX = 0.0 ! + ! D85 D(28,29,38,16) 122.9038 -DE/DX = 0.0 ! + ! D86 D(30,29,38,16) -58.7584 -DE/DX = 0.0 ! + ! D87 D(29,30,31,32) 1.2382 -DE/DX = 0.0 ! + ! D88 D(29,30,31,36) -179.3503 -DE/DX = 0.0 ! + ! D89 D(35,30,31,32) -179.1832 -DE/DX = 0.0 ! + ! D90 D(35,30,31,36) 0.2282 -DE/DX = 0.0 ! + ! D91 D(30,31,32,33) -0.1062 -DE/DX = 0.0 ! + ! D92 D(30,31,32,40) -179.355 -DE/DX = 0.0 ! + ! D93 D(36,31,32,33) -179.5164 -DE/DX = 0.0 ! + ! D94 D(36,31,32,40) 1.2348 -DE/DX = 0.0 ! + ! D95 D(31,32,33,28) -1.0189 -DE/DX = 0.0 ! + ! D96 D(31,32,33,37) 179.8047 -DE/DX = 0.0 ! + ! D97 D(40,32,33,28) 178.2235 -DE/DX = 0.0 ! + ! D98 D(40,32,33,37) -0.953 -DE/DX = 0.0 ! + ! D99 D(31,32,40,41) 72.4283 -DE/DX = 0.0 ! + ! D100 D(31,32,40,42) -167.6179 -DE/DX = 0.0 ! + ! D101 D(31,32,40,43) -46.6133 -DE/DX = 0.0 ! + ! D102 D(33,32,40,41) -106.7971 -DE/DX = 0.0 ! + ! D103 D(33,32,40,42) 13.1568 -DE/DX = 0.0 ! + ! D104 D(33,32,40,43) 134.1614 -DE/DX = 0.0 ! + ! D105 D(11,44,45,46) 63.4473 -DE/DX = 0.0 ! + ! D106 D(11,44,45,47) -117.1183 -DE/DX = 0.0 ! + ! D107 D(44,45,46,48) 177.8648 -DE/DX = 0.0 ! + ! D108 D(44,45,46,49) -1.6728 -DE/DX = 0.0 ! + ! D109 D(47,45,46,48) -1.6008 -DE/DX = 0.0 ! + ! D110 D(47,45,46,49) 178.8617 -DE/DX = 0.0 ! + ! D111 D(44,45,47,50) -177.7893 -DE/DX = 0.0 ! + ! D112 D(44,45,47,51) 1.4327 -DE/DX = 0.0 ! + ! D113 D(46,45,47,50) 1.6771 -DE/DX = 0.0 ! + ! D114 D(46,45,47,51) -179.1009 -DE/DX = 0.0 ! + ! D115 D(45,46,48,52) 0.2001 -DE/DX = 0.0 ! + ! D116 D(45,46,48,53) -179.9651 -DE/DX = 0.0 ! + ! D117 D(49,46,48,52) 179.7371 -DE/DX = 0.0 ! + ! D118 D(49,46,48,53) -0.4281 -DE/DX = 0.0 ! + ! D119 D(45,47,50,52) -0.3564 -DE/DX = 0.0 ! + ! D120 D(45,47,50,54) 179.7458 -DE/DX = 0.0 ! + ! D121 D(51,47,50,52) -179.5767 -DE/DX = 0.0 ! + ! D122 D(51,47,50,54) 0.5256 -DE/DX = 0.0 ! + ! D123 D(46,48,52,50) 1.1676 -DE/DX = 0.0 ! + ! D124 D(46,48,52,55) -178.2352 -DE/DX = 0.0 ! + ! D125 D(53,48,52,50) -178.6666 -DE/DX = 0.0 ! + ! D126 D(53,48,52,55) 1.9305 -DE/DX = 0.0 ! + ! D127 D(47,50,52,48) -1.091 -DE/DX = 0.0 ! + ! D128 D(47,50,52,55) 178.3125 -DE/DX = 0.0 ! + ! D129 D(54,50,52,48) 178.8064 -DE/DX = 0.0 ! + ! D130 D(54,50,52,55) -1.7901 -DE/DX = 0.0 ! + ! D131 D(48,52,55,56) 93.9358 -DE/DX = 0.0 ! + ! D132 D(48,52,55,57) -146.4785 -DE/DX = 0.0 ! + ! D133 D(48,52,55,58) -25.7928 -DE/DX = 0.0 ! + ! D134 D(50,52,55,56) -85.4411 -DE/DX = 0.0 ! + ! D135 D(50,52,55,57) 34.1446 -DE/DX = 0.0 ! + ! D136 D(50,52,55,58) 154.8303 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.101264D+02 0.257387D+02 0.858550D+02 + x -0.880596D+01 -0.223825D+02 -0.746600D+02 + y 0.137332D+01 0.349063D+01 0.116435D+02 + z 0.480755D+01 0.122196D+02 0.407601D+02 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.652682D+03 0.967175D+02 0.107613D+03 + aniso 0.229788D+03 0.340511D+02 0.378870D+02 + xx 0.636560D+03 0.943285D+02 0.104955D+03 + yx -0.129126D+03 -0.191344D+02 -0.212899D+02 + yy 0.636920D+03 0.943817D+02 0.105014D+03 + zx 0.121055D+02 0.179385D+01 0.199593D+01 + zy -0.429555D+01 -0.636535D+00 -0.708241D+00 + zz 0.684566D+03 0.101442D+03 0.112870D+03 + + ---------------------------------------------------------------------- + + + 6 3.77970290 -2.84984436 0.19010780 + 6 4.88775880 -4.99980014 -0.83406079 + 6 3.64439135 -6.34764333 -2.70904462 + 6 1.27374147 -5.59220808 -3.57717605 + 6 0.22380758 -3.43932554 -2.50734550 + 6 1.42505161 -2.04331247 -0.65042159 + 1 4.74729882 -1.76953652 1.63725371 + 1 6.72954325 -5.61507904 -0.18133458 + 1 4.48372797 -8.02160043 -3.53808301 + 1 0.58883752 -0.34570543 0.12371880 + 53 -3.41762454 -2.33108644 -3.85619333 + 6 -0.09106432 -7.09048307 -5.61927712 + 8 -2.25583673 -6.22787381 -6.19720707 + 8 0.95621802 -8.96059430 -6.52788630 + 6 -3.56505214 0.96009900 -1.60322338 + 6 -4.24331260 1.05038461 0.83038806 + 6 -4.08879781 3.49583707 2.20005092 + 6 -6.09684815 4.38508663 3.66414262 + 6 -1.87889613 4.92453924 2.02251352 + 6 -5.90162756 6.68831897 4.90438371 + 1 -7.81605128 3.28044738 3.82006333 + 6 -1.68555117 7.22523361 3.27538118 + 1 -0.30369759 4.21582613 0.91811550 + 6 -3.69541821 8.11150275 4.71704782 + 1 -7.47549995 7.37477828 6.02297188 + 1 0.04267032 8.31726144 3.13115244 + 1 -3.54430354 9.90384215 5.69939718 + 6 -5.92485212 -1.03047025 7.60225878 + 6 -4.21661282 -1.09492639 5.60762884 + 6 -1.64139659 -0.78295499 6.07426142 + 6 -0.80487591 -0.36094037 8.52102230 + 6 -2.49455694 -0.28892953 10.55225257 + 6 -5.05594046 -0.64909980 10.05495598 + 1 -7.93093339 -1.25900879 7.25152480 + 1 -0.29683757 -0.85673361 4.52988665 + 1 1.20095209 -0.10012247 8.86501693 + 1 -6.40412499 -0.60754049 11.60021636 + 16 -5.35351855 -1.66282759 2.48097799 + 1 -3.07461747 2.65374055 -2.66485089 + 6 -1.55603549 0.19685853 13.19053526 + 1 -0.96959164 2.16967245 13.40104970 + 1 -3.02270638 -0.18331625 14.59115717 + 1 0.08419274 -0.98222771 13.62432195 + 16 -1.51168650 5.68532067 -6.18524860 + 6 1.24891664 3.90561246 -5.57000698 + 6 1.90781036 1.77865440 -7.02188311 + 6 2.92884858 4.54851534 -3.61105618 + 6 4.12348799 0.43274352 -6.58458854 + 1 0.65781010 1.18077700 -8.53502976 + 6 5.14272446 3.19773017 -3.18492381 + 1 2.49260802 6.15862585 -2.41621446 + 6 5.80400998 1.12247193 -4.67370807 + 1 4.54846375 -1.19818226 -7.75996078 + 1 6.38353065 3.77374934 -1.65144787 + 6 8.23717834 -0.29192678 -4.25021743 + 1 9.80779851 0.60506834 -5.25991365 + 1 8.74153471 -0.34061609 -2.24700440 + 1 8.09795211 -2.23959246 -4.92330210 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.101264D+02 0.257387D+02 0.858550D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.101264D+02 0.257387D+02 0.858550D+02 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.652682D+03 0.967175D+02 0.107613D+03 + aniso 0.229788D+03 0.340511D+02 0.378870D+02 + xx 0.672464D+03 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2019. diff --git a/goodvibes/examples/pes/Int-II_Oax_cis_a.log b/goodvibes/examples/pes/Int-II_Oax_cis_a.log new file mode 100755 index 0000000..e8e74ef --- /dev/null +++ b/goodvibes/examples/pes/Int-II_Oax_cis_a.log @@ -0,0 +1,83243 @@ +Job Start Time: Sat Mar 16 14:00:10 MDT 2019 +SLURM Job ID: 2007614 +SLURM Job Name: Int-II_Oax_cis_S-1_a + Entering Gaussian System, Link 0=/projects/rpaton@colostate.edu/g16/g16 + Initial command: + /projects/rpaton@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/jvalegre@colostate.edu/2007614/Gau-123645.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/2007614/" + Entering Link 1 = /projects/rpaton@colostate.edu/g16/l1.exe PID= 123650. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 16-Mar-2019 + ****************************************** + %chk=Aro_anti_DATS_NH_TS_opt.chk + %mem=98GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ---------------------------------------------------------------------- + # opt=(calcfc,maxcycles=200,maxstep=5) freq=noraman wb97xd/gen scrf=(s + olvent=n,n-dimethylacetamide,smd) geom=connectivity + ---------------------------------------------------------------------- + 1/6=200,8=5,10=4,18=20,19=15,26=3,38=1,57=2/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,25=1,30=1,70=32201,71=2,72=147,74=-58,140=1/1,2,3; + 4//1; + 5/5=2,38=5,53=147/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1,13=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/10=1,18=20,25=1/1,2,3,16; + 1/6=200,8=5,10=4,18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=147,74=-58,82=7/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=147/2; + 7//1,2,3,16; + 1/6=200,8=5,18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ------------------- + Title Card Required + ------------------- + Symbolic Z-matrix: + Charge = -1 Multiplicity = 1 + C -0.46088 -2.95813 1.91725 + C -1.80763 -3.15798 2.20086 + C -2.78043 -2.58007 1.39619 + C -2.42787 -1.78895 0.30446 + C -1.07476 -1.59181 0.06551 + C -0.08045 -2.16621 0.83865 + H 0.30423 -3.415 2.53463 + H -2.09845 -3.77015 3.04705 + H -3.83437 -2.73345 1.59677 + H 0.96841 -2.01016 0.62095 + I -0.57809 -0.27861 -1.53802 + C -3.4923 -1.17816 -0.59606 + O -3.03013 -0.59648 -1.62757 + O -4.67731 -1.29903 -0.28363 + C 1.48719 -0.19614 -1.10898 + C 2.15436 0.29942 -0.05599 + C 3.63467 0.09949 -0.01668 + C 4.50379 1.1782 0.16726 + C 4.15961 -1.18543 -0.17474 + C 5.87785 0.97343 0.17224 + H 4.10652 2.17998 0.28735 + C 5.53468 -1.38692 -0.15903 + H 3.48645 -2.02668 -0.29864 + C 6.39598 -0.30834 0.01198 + H 6.54547 1.81819 0.30081 + H 5.93195 -2.38913 -0.27594 + H 7.46888 -0.46607 0.02343 + C -0.17575 2.84657 0.2577 + C -0.01747 1.75318 1.10605 + C -1.12388 1.20356 1.74998 + C -2.38823 1.72236 1.50715 + C -2.57189 2.79236 0.62902 + C -1.44666 3.34977 0.0164 + H 0.68589 3.28603 -0.23298 + H -1.0039 0.35501 2.41434 + H -3.24889 1.27568 1.99506 + H -1.56703 4.18728 -0.6633 + S 1.60706 1.09342 1.42817 + C -3.94869 3.33716 0.36941 + H -4.67059 2.52714 0.23707 + H -4.28764 3.94325 1.21596 + H -3.96532 3.96697 -0.52234 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.3911 calculate D2E/DX2 analytically ! + ! R3 R(1,7) 1.0841 calculate D2E/DX2 analytically ! + ! R4 R(2,3) 1.3885 calculate D2E/DX2 analytically ! + ! R5 R(2,8) 1.0841 calculate D2E/DX2 analytically ! + ! R6 R(3,4) 1.3936 calculate D2E/DX2 analytically ! + ! R7 R(3,9) 1.0838 calculate D2E/DX2 analytically ! + ! R8 R(4,5) 1.3881 calculate D2E/DX2 analytically ! + ! R9 R(4,12) 1.5222 calculate D2E/DX2 analytically ! + ! R10 R(5,6) 1.3843 calculate D2E/DX2 analytically ! + ! R11 R(5,11) 2.1313 calculate D2E/DX2 analytically ! + ! R12 R(6,10) 1.0825 calculate D2E/DX2 analytically ! + ! R13 R(11,15) 2.111 calculate D2E/DX2 analytically ! + ! R14 R(12,13) 1.2712 calculate D2E/DX2 analytically ! + ! R15 R(12,14) 1.2314 calculate D2E/DX2 analytically ! + ! R16 R(15,16) 1.3414 calculate D2E/DX2 analytically ! + ! R17 R(16,17) 1.4943 calculate D2E/DX2 analytically ! + ! R18 R(16,38) 1.7699 calculate D2E/DX2 analytically ! + ! R19 R(17,18) 1.3974 calculate D2E/DX2 analytically ! + ! R20 R(17,19) 1.397 calculate D2E/DX2 analytically ! + ! R21 R(18,20) 1.3892 calculate D2E/DX2 analytically ! + ! R22 R(18,21) 1.0844 calculate D2E/DX2 analytically ! + ! R23 R(19,22) 1.3898 calculate D2E/DX2 analytically ! + ! R24 R(19,23) 1.0845 calculate D2E/DX2 analytically ! + ! R25 R(20,24) 1.3918 calculate D2E/DX2 analytically ! + ! R26 R(20,25) 1.0844 calculate D2E/DX2 analytically ! + ! R27 R(22,24) 1.3908 calculate D2E/DX2 analytically ! + ! R28 R(22,26) 1.0844 calculate D2E/DX2 analytically ! + ! R29 R(24,27) 1.0845 calculate D2E/DX2 analytically ! + ! R30 R(28,29) 1.3929 calculate D2E/DX2 analytically ! + ! R31 R(28,33) 1.388 calculate D2E/DX2 analytically ! + ! R32 R(28,34) 1.0846 calculate D2E/DX2 analytically ! + ! R33 R(29,30) 1.3932 calculate D2E/DX2 analytically ! + ! R34 R(29,38) 1.7827 calculate D2E/DX2 analytically ! + ! R35 R(30,31) 1.3881 calculate D2E/DX2 analytically ! + ! R36 R(30,35) 1.0843 calculate D2E/DX2 analytically ! + ! R37 R(31,32) 1.3963 calculate D2E/DX2 analytically ! + ! R38 R(31,36) 1.0855 calculate D2E/DX2 analytically ! + ! R39 R(32,33) 1.3972 calculate D2E/DX2 analytically ! + ! R40 R(32,39) 1.5033 calculate D2E/DX2 analytically ! + ! R41 R(33,37) 1.0853 calculate D2E/DX2 analytically ! + ! R42 R(39,40) 1.0931 calculate D2E/DX2 analytically ! + ! R43 R(39,41) 1.0949 calculate D2E/DX2 analytically ! + ! R44 R(39,42) 1.0919 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 120.3142 calculate D2E/DX2 analytically ! + ! A2 A(2,1,7) 120.4472 calculate D2E/DX2 analytically ! + ! A3 A(6,1,7) 119.2384 calculate D2E/DX2 analytically ! + ! A4 A(1,2,3) 120.0318 calculate D2E/DX2 analytically ! + ! A5 A(1,2,8) 120.0054 calculate D2E/DX2 analytically ! + ! A6 A(3,2,8) 119.9617 calculate D2E/DX2 analytically ! + ! A7 A(2,3,4) 120.8671 calculate D2E/DX2 analytically ! + ! A8 A(2,3,9) 121.0098 calculate D2E/DX2 analytically ! + ! A9 A(4,3,9) 118.1228 calculate D2E/DX2 analytically ! + ! A10 A(3,4,5) 117.5217 calculate D2E/DX2 analytically ! + ! A11 A(3,4,12) 120.9535 calculate D2E/DX2 analytically ! + ! A12 A(5,4,12) 121.5222 calculate D2E/DX2 analytically ! + ! A13 A(4,5,6) 123.0307 calculate D2E/DX2 analytically ! + ! A14 A(4,5,11) 116.3702 calculate D2E/DX2 analytically ! + ! A15 A(6,5,11) 120.5625 calculate D2E/DX2 analytically ! + ! A16 A(1,6,5) 118.217 calculate D2E/DX2 analytically ! + ! A17 A(1,6,10) 120.1953 calculate D2E/DX2 analytically ! + ! A18 A(5,6,10) 121.5877 calculate D2E/DX2 analytically ! + ! A19 A(5,11,15) 95.6899 calculate D2E/DX2 analytically ! + ! A20 A(4,12,13) 114.1684 calculate D2E/DX2 analytically ! + ! A21 A(4,12,14) 118.9099 calculate D2E/DX2 analytically ! + ! A22 A(13,12,14) 126.9159 calculate D2E/DX2 analytically ! + ! A23 A(11,15,16) 131.3422 calculate D2E/DX2 analytically ! + ! A24 A(15,16,17) 117.6412 calculate D2E/DX2 analytically ! + ! A25 A(15,16,38) 132.0787 calculate D2E/DX2 analytically ! + ! A26 A(17,16,38) 110.1385 calculate D2E/DX2 analytically ! + ! A27 A(16,17,18) 121.085 calculate D2E/DX2 analytically ! + ! A28 A(16,17,19) 119.4947 calculate D2E/DX2 analytically ! + ! A29 A(18,17,19) 119.4191 calculate D2E/DX2 analytically ! + ! A30 A(17,18,20) 120.1216 calculate D2E/DX2 analytically ! + ! A31 A(17,18,21) 119.9917 calculate D2E/DX2 analytically ! + ! A32 A(20,18,21) 119.8763 calculate D2E/DX2 analytically ! + ! A33 A(17,19,22) 120.2539 calculate D2E/DX2 analytically ! + ! A34 A(17,19,23) 119.5479 calculate D2E/DX2 analytically ! + ! A35 A(22,19,23) 120.1946 calculate D2E/DX2 analytically ! + ! A36 A(18,20,24) 120.2341 calculate D2E/DX2 analytically ! + ! A37 A(18,20,25) 119.6397 calculate D2E/DX2 analytically ! + ! A38 A(24,20,25) 120.1261 calculate D2E/DX2 analytically ! + ! A39 A(19,22,24) 120.1095 calculate D2E/DX2 analytically ! + ! A40 A(19,22,26) 119.6847 calculate D2E/DX2 analytically ! + ! A41 A(24,22,26) 120.2052 calculate D2E/DX2 analytically ! + ! A42 A(20,24,22) 119.8552 calculate D2E/DX2 analytically ! + ! A43 A(20,24,27) 120.068 calculate D2E/DX2 analytically ! + ! A44 A(22,24,27) 120.0765 calculate D2E/DX2 analytically ! + ! A45 A(29,28,33) 119.636 calculate D2E/DX2 analytically ! + ! A46 A(29,28,34) 120.2204 calculate D2E/DX2 analytically ! + ! A47 A(33,28,34) 120.1231 calculate D2E/DX2 analytically ! + ! A48 A(28,29,30) 120.062 calculate D2E/DX2 analytically ! + ! A49 A(28,29,38) 120.271 calculate D2E/DX2 analytically ! + ! A50 A(30,29,38) 119.616 calculate D2E/DX2 analytically ! + ! A51 A(29,30,31) 119.6755 calculate D2E/DX2 analytically ! + ! A52 A(29,30,35) 120.2675 calculate D2E/DX2 analytically ! + ! A53 A(31,30,35) 120.0302 calculate D2E/DX2 analytically ! + ! A54 A(30,31,32) 121.0799 calculate D2E/DX2 analytically ! + ! A55 A(30,31,36) 119.3254 calculate D2E/DX2 analytically ! + ! A56 A(32,31,36) 119.5852 calculate D2E/DX2 analytically ! + ! A57 A(31,32,33) 118.3942 calculate D2E/DX2 analytically ! + ! A58 A(31,32,39) 120.45 calculate D2E/DX2 analytically ! + ! A59 A(33,32,39) 121.1506 calculate D2E/DX2 analytically ! + ! A60 A(28,33,32) 121.1 calculate D2E/DX2 analytically ! + ! A61 A(28,33,37) 119.352 calculate D2E/DX2 analytically ! + ! A62 A(32,33,37) 119.5474 calculate D2E/DX2 analytically ! + ! A63 A(16,38,29) 107.2346 calculate D2E/DX2 analytically ! + ! A64 A(32,39,40) 110.9293 calculate D2E/DX2 analytically ! + ! A65 A(32,39,41) 110.5243 calculate D2E/DX2 analytically ! + ! A66 A(32,39,42) 111.349 calculate D2E/DX2 analytically ! + ! A67 A(40,39,41) 107.4196 calculate D2E/DX2 analytically ! + ! A68 A(40,39,42) 108.5734 calculate D2E/DX2 analytically ! + ! A69 A(41,39,42) 107.9054 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) 0.8187 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,8) -179.55 calculate D2E/DX2 analytically ! + ! D3 D(7,1,2,3) -179.3298 calculate D2E/DX2 analytically ! + ! D4 D(7,1,2,8) 0.3015 calculate D2E/DX2 analytically ! + ! D5 D(2,1,6,5) -0.0668 calculate D2E/DX2 analytically ! + ! D6 D(2,1,6,10) 179.8648 calculate D2E/DX2 analytically ! + ! D7 D(7,1,6,5) -179.9201 calculate D2E/DX2 analytically ! + ! D8 D(7,1,6,10) 0.0114 calculate D2E/DX2 analytically ! + ! D9 D(1,2,3,4) -0.4225 calculate D2E/DX2 analytically ! + ! D10 D(1,2,3,9) 179.3846 calculate D2E/DX2 analytically ! + ! D11 D(8,2,3,4) 179.9461 calculate D2E/DX2 analytically ! + ! D12 D(8,2,3,9) -0.2469 calculate D2E/DX2 analytically ! + ! D13 D(2,3,4,5) -0.7016 calculate D2E/DX2 analytically ! + ! D14 D(2,3,4,12) 178.7172 calculate D2E/DX2 analytically ! + ! D15 D(9,3,4,5) 179.486 calculate D2E/DX2 analytically ! + ! D16 D(9,3,4,12) -1.0952 calculate D2E/DX2 analytically ! + ! D17 D(3,4,5,6) 1.5042 calculate D2E/DX2 analytically ! + ! D18 D(3,4,5,11) -176.3038 calculate D2E/DX2 analytically ! + ! D19 D(12,4,5,6) -177.9111 calculate D2E/DX2 analytically ! + ! D20 D(12,4,5,11) 4.2809 calculate D2E/DX2 analytically ! + ! D21 D(3,4,12,13) -173.1622 calculate D2E/DX2 analytically ! + ! D22 D(3,4,12,14) 6.0179 calculate D2E/DX2 analytically ! + ! D23 D(5,4,12,13) 6.2332 calculate D2E/DX2 analytically ! + ! D24 D(5,4,12,14) -174.5868 calculate D2E/DX2 analytically ! + ! D25 D(4,5,6,1) -1.1283 calculate D2E/DX2 analytically ! + ! D26 D(4,5,6,10) 178.9412 calculate D2E/DX2 analytically ! + ! D27 D(11,5,6,1) 176.591 calculate D2E/DX2 analytically ! + ! D28 D(11,5,6,10) -3.3396 calculate D2E/DX2 analytically ! + ! D29 D(4,5,11,15) 170.8573 calculate D2E/DX2 analytically ! + ! D30 D(6,5,11,15) -7.0085 calculate D2E/DX2 analytically ! + ! D31 D(5,11,15,16) -65.2684 calculate D2E/DX2 analytically ! + ! D32 D(11,15,16,17) 175.3236 calculate D2E/DX2 analytically ! + ! D33 D(11,15,16,38) 0.1378 calculate D2E/DX2 analytically ! + ! D34 D(15,16,17,18) 127.1613 calculate D2E/DX2 analytically ! + ! D35 D(15,16,17,19) -52.4309 calculate D2E/DX2 analytically ! + ! D36 D(38,16,17,18) -56.6429 calculate D2E/DX2 analytically ! + ! D37 D(38,16,17,19) 123.7649 calculate D2E/DX2 analytically ! + ! D38 D(15,16,38,29) -22.0836 calculate D2E/DX2 analytically ! + ! D39 D(17,16,38,29) 162.4582 calculate D2E/DX2 analytically ! + ! D40 D(16,17,18,20) -178.6337 calculate D2E/DX2 analytically ! + ! D41 D(16,17,18,21) 0.189 calculate D2E/DX2 analytically ! + ! D42 D(19,17,18,20) 0.9588 calculate D2E/DX2 analytically ! + ! D43 D(19,17,18,21) 179.7815 calculate D2E/DX2 analytically ! + ! D44 D(16,17,19,22) 179.1234 calculate D2E/DX2 analytically ! + ! D45 D(16,17,19,23) -1.5651 calculate D2E/DX2 analytically ! + ! D46 D(18,17,19,22) -0.4757 calculate D2E/DX2 analytically ! + ! D47 D(18,17,19,23) 178.8358 calculate D2E/DX2 analytically ! + ! D48 D(17,18,20,24) -0.8532 calculate D2E/DX2 analytically ! + ! D49 D(17,18,20,25) 179.0901 calculate D2E/DX2 analytically ! + ! D50 D(21,18,20,24) -179.6772 calculate D2E/DX2 analytically ! + ! D51 D(21,18,20,25) 0.2661 calculate D2E/DX2 analytically ! + ! D52 D(17,19,22,24) -0.1163 calculate D2E/DX2 analytically ! + ! D53 D(17,19,22,26) 179.5928 calculate D2E/DX2 analytically ! + ! D54 D(23,19,22,24) -179.4234 calculate D2E/DX2 analytically ! + ! D55 D(23,19,22,26) 0.2858 calculate D2E/DX2 analytically ! + ! D56 D(18,20,24,22) 0.2558 calculate D2E/DX2 analytically ! + ! D57 D(18,20,24,27) -179.5601 calculate D2E/DX2 analytically ! + ! D58 D(25,20,24,22) -179.6872 calculate D2E/DX2 analytically ! + ! D59 D(25,20,24,27) 0.4968 calculate D2E/DX2 analytically ! + ! D60 D(19,22,24,20) 0.2292 calculate D2E/DX2 analytically ! + ! D61 D(19,22,24,27) -179.9549 calculate D2E/DX2 analytically ! + ! D62 D(26,22,24,20) -179.4785 calculate D2E/DX2 analytically ! + ! D63 D(26,22,24,27) 0.3375 calculate D2E/DX2 analytically ! + ! D64 D(33,28,29,30) -2.589 calculate D2E/DX2 analytically ! + ! D65 D(33,28,29,38) -179.9842 calculate D2E/DX2 analytically ! + ! D66 D(34,28,29,30) 179.0571 calculate D2E/DX2 analytically ! + ! D67 D(34,28,29,38) 1.6619 calculate D2E/DX2 analytically ! + ! D68 D(29,28,33,32) 1.121 calculate D2E/DX2 analytically ! + ! D69 D(29,28,33,37) -178.5938 calculate D2E/DX2 analytically ! + ! D70 D(34,28,33,32) 179.4765 calculate D2E/DX2 analytically ! + ! D71 D(34,28,33,37) -0.2383 calculate D2E/DX2 analytically ! + ! D72 D(28,29,30,31) 2.1425 calculate D2E/DX2 analytically ! + ! D73 D(28,29,30,35) -179.7425 calculate D2E/DX2 analytically ! + ! D74 D(38,29,30,31) 179.5548 calculate D2E/DX2 analytically ! + ! D75 D(38,29,30,35) -2.3302 calculate D2E/DX2 analytically ! + ! D76 D(28,29,38,16) -70.689 calculate D2E/DX2 analytically ! + ! D77 D(30,29,38,16) 111.9042 calculate D2E/DX2 analytically ! + ! D78 D(29,30,31,32) -0.214 calculate D2E/DX2 analytically ! + ! D79 D(29,30,31,36) 178.6587 calculate D2E/DX2 analytically ! + ! D80 D(35,30,31,32) -178.3336 calculate D2E/DX2 analytically ! + ! D81 D(35,30,31,36) 0.5391 calculate D2E/DX2 analytically ! + ! D82 D(30,31,32,33) -1.2321 calculate D2E/DX2 analytically ! + ! D83 D(30,31,32,39) 179.5898 calculate D2E/DX2 analytically ! + ! D84 D(36,31,32,33) 179.8982 calculate D2E/DX2 analytically ! + ! D85 D(36,31,32,39) 0.72 calculate D2E/DX2 analytically ! + ! D86 D(31,32,33,28) 0.7756 calculate D2E/DX2 analytically ! + ! D87 D(31,32,33,37) -179.5102 calculate D2E/DX2 analytically ! + ! D88 D(39,32,33,28) 179.9477 calculate D2E/DX2 analytically ! + ! D89 D(39,32,33,37) -0.3381 calculate D2E/DX2 analytically ! + ! D90 D(31,32,39,40) -43.3109 calculate D2E/DX2 analytically ! + ! D91 D(31,32,39,41) 75.7288 calculate D2E/DX2 analytically ! + ! D92 D(31,32,39,42) -164.3506 calculate D2E/DX2 analytically ! + ! D93 D(33,32,39,40) 137.5339 calculate D2E/DX2 analytically ! + ! D94 D(33,32,39,41) -103.4264 calculate D2E/DX2 analytically ! + ! D95 D(33,32,39,42) 16.4942 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 200 maximum allowed number of steps= 252. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.460883 -2.958126 1.917252 + 2 6 0 -1.807634 -3.157980 2.200863 + 3 6 0 -2.780434 -2.580072 1.396194 + 4 6 0 -2.427871 -1.788945 0.304459 + 5 6 0 -1.074756 -1.591811 0.065513 + 6 6 0 -0.080454 -2.166205 0.838651 + 7 1 0 0.304229 -3.415004 2.534625 + 8 1 0 -2.098453 -3.770152 3.047048 + 9 1 0 -3.834366 -2.733453 1.596774 + 10 1 0 0.968410 -2.010156 0.620952 + 11 53 0 -0.578089 -0.278605 -1.538019 + 12 6 0 -3.492300 -1.178162 -0.596060 + 13 8 0 -3.030128 -0.596478 -1.627566 + 14 8 0 -4.677309 -1.299031 -0.283629 + 15 6 0 1.487187 -0.196139 -1.108977 + 16 6 0 2.154357 0.299417 -0.055993 + 17 6 0 3.634673 0.099486 -0.016677 + 18 6 0 4.503785 1.178195 0.167263 + 19 6 0 4.159608 -1.185430 -0.174744 + 20 6 0 5.877849 0.973432 0.172238 + 21 1 0 4.106521 2.179984 0.287351 + 22 6 0 5.534676 -1.386917 -0.159028 + 23 1 0 3.486446 -2.026680 -0.298644 + 24 6 0 6.395977 -0.308338 0.011980 + 25 1 0 6.545466 1.818194 0.300811 + 26 1 0 5.931952 -2.389127 -0.275939 + 27 1 0 7.468877 -0.466072 0.023427 + 28 6 0 -0.175747 2.846566 0.257701 + 29 6 0 -0.017469 1.753175 1.106048 + 30 6 0 -1.123882 1.203561 1.749980 + 31 6 0 -2.388232 1.722362 1.507149 + 32 6 0 -2.571885 2.792355 0.629018 + 33 6 0 -1.446660 3.349769 0.016399 + 34 1 0 0.685886 3.286031 -0.232979 + 35 1 0 -1.003901 0.355006 2.414338 + 36 1 0 -3.248888 1.275680 1.995058 + 37 1 0 -1.567027 4.187276 -0.663302 + 38 16 0 1.607056 1.093421 1.428165 + 39 6 0 -3.948689 3.337162 0.369406 + 40 1 0 -4.670586 2.527140 0.237068 + 41 1 0 -4.287636 3.943253 1.215964 + 42 1 0 -3.965319 3.966974 -0.522344 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390725 0.000000 + 3 C 2.407227 1.388456 0.000000 + 4 C 2.799487 2.419772 1.393581 0.000000 + 5 C 2.381721 2.747674 2.378384 1.388120 0.000000 + 6 C 1.391131 2.412963 2.787836 2.436812 1.384308 + 7 H 1.084105 2.153468 3.392386 3.883565 3.364840 + 8 H 2.148828 1.084140 2.146324 3.399337 3.831798 + 9 H 3.396111 2.157033 1.083758 2.130822 3.356122 + 10 H 2.149865 3.394118 3.870353 3.418161 2.158252 + 11 I 4.374068 4.876661 4.330898 3.016214 2.131315 + 12 C 4.321400 3.818450 2.537948 1.522169 2.540335 + 13 O 4.974348 4.765779 3.624930 2.348917 2.771405 + 14 O 5.037333 4.226515 2.839191 2.376096 3.631254 + 15 C 4.536696 5.530225 5.492869 4.456738 3.144977 + 16 C 4.620039 5.722269 5.895122 5.048564 3.744152 + 17 C 5.464673 6.719172 7.094352 6.357967 5.004594 + 18 C 6.694740 7.922875 8.288226 7.541260 6.229238 + 19 C 5.372880 6.718812 7.251004 6.632401 5.255610 + 20 C 7.660401 8.958266 9.438820 8.754039 7.411517 + 21 H 7.065262 8.193450 8.444988 7.645323 6.412588 + 22 C 6.536541 7.912981 8.543032 7.986151 6.616418 + 23 H 4.621601 5.962773 6.515559 5.949739 4.596334 + 24 C 7.593943 8.956054 9.554232 8.951985 7.580371 + 25 H 8.632209 9.906906 10.369041 9.671207 8.351723 + 26 H 6.782491 8.162529 8.873452 8.401412 7.060188 + 27 H 8.525139 9.901578 10.554708 9.988723 8.617582 + 28 C 6.043994 6.518704 6.126089 5.153854 4.532587 + 29 C 4.801148 5.340670 5.147348 4.358807 3.659167 + 30 C 4.217486 4.437776 4.145505 3.570015 3.264038 + 31 C 5.078368 4.963474 4.321698 3.711780 3.845423 + 32 C 6.259705 6.201715 5.430932 4.595040 4.666888 + 33 C 6.661422 6.874080 6.232640 5.239479 4.955798 + 34 H 6.702840 7.325743 7.005765 5.978269 5.194449 + 35 H 3.393937 3.610073 3.578739 3.328033 3.051573 + 36 H 5.069925 4.666574 3.930001 3.595013 4.083197 + 37 H 7.677212 7.887593 7.177108 6.114968 5.845626 + 38 S 4.574998 5.507411 5.722381 5.084426 4.032295 + 39 C 7.361472 7.079917 6.118233 5.347343 5.713722 + 40 H 7.115670 6.661349 5.567752 4.864453 5.470391 + 41 H 7.922429 7.586036 6.697605 6.094888 6.502543 + 42 H 8.135706 7.926943 6.924489 6.014811 6.292934 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.140983 0.000000 + 8 H 3.394405 2.482255 0.000000 + 9 H 3.871482 4.297912 2.488259 0.000000 + 10 H 1.082525 2.465133 4.288260 4.953993 0.000000 + 11 I 3.075587 5.215545 5.960306 5.143593 3.170344 + 12 C 3.830838 5.405394 4.683317 2.710066 4.698007 + 13 O 4.152932 6.032069 5.726451 3.950928 4.800273 + 14 O 4.810673 6.102099 4.883682 2.510784 5.761780 + 15 C 3.183067 5.003630 6.550033 6.486754 2.559774 + 16 C 3.445876 4.891952 6.654070 6.913374 2.683068 + 17 C 4.434762 5.472900 7.565001 8.149559 3.459208 + 18 C 5.714107 6.658690 8.738927 9.320368 4.782289 + 19 C 4.468447 5.213025 7.498270 8.332963 3.390730 + 20 C 6.767777 7.476930 9.715324 10.492732 5.762442 + 21 H 6.060037 7.128222 9.028939 9.429429 5.245598 + 22 C 5.756070 6.223060 8.615300 9.626783 4.674140 + 23 H 3.746423 4.481223 6.739766 7.595158 2.680753 + 24 C 6.788167 7.288656 9.661839 10.632623 5.720622 + 25 H 7.750324 8.445669 10.653111 11.407801 6.772172 + 26 H 6.118908 6.373614 8.799823 9.950205 5.058140 + 27 H 7.781224 8.144599 10.563760 11.635280 6.708003 + 28 C 5.047223 6.679971 7.433587 6.805529 5.002879 + 29 C 3.928996 5.371629 6.213302 5.910951 3.920451 + 30 C 3.643430 4.897582 5.231634 4.782288 3.997545 + 31 C 4.570961 5.890465 5.711652 4.685469 5.097458 + 32 C 5.553242 7.101738 7.009815 5.750214 5.966395 + 33 C 5.741828 7.427599 7.765497 6.723415 5.909894 + 34 H 5.609148 7.260108 8.264432 7.746926 5.372021 + 35 H 3.113206 3.992324 4.314545 4.268316 3.563739 + 36 H 4.819006 5.909170 5.281156 4.071187 5.520008 + 37 H 6.695706 8.457127 8.796009 7.625304 6.818058 + 38 S 3.717577 4.821567 6.325023 6.654507 3.269809 + 39 C 6.743180 8.268448 7.817100 6.194503 7.268765 + 40 H 6.592321 8.083108 7.359874 5.497445 7.247944 + 41 H 7.427531 8.773143 8.224476 6.702900 7.963864 + 42 H 7.386499 9.059122 8.722893 7.028765 7.834213 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.192039 0.000000 + 13 O 2.474178 1.271206 0.000000 + 14 O 4.406628 1.231450 2.238962 0.000000 + 15 C 2.110981 5.101249 4.564575 6.316532 0.000000 + 16 C 3.161767 5.861710 5.491025 7.019866 1.341442 + 17 C 4.494975 7.263733 6.891945 8.433040 2.427387 + 18 C 5.554790 8.370929 7.945484 9.520107 3.552104 + 19 C 5.012646 7.663502 7.358659 8.838318 2.998887 + 20 C 6.794977 9.644653 9.222579 10.806631 4.720945 + 21 H 5.596625 8.354618 7.893504 9.464948 3.802184 + 22 C 6.363636 9.039960 8.725667 10.213123 4.324641 + 23 H 4.594808 7.036429 6.802738 8.196133 2.829232 + 24 C 7.144297 9.945066 9.571969 11.121444 5.036403 + 25 H 7.650026 10.513766 10.061873 11.662304 5.624164 + 26 H 6.959007 9.507126 9.239013 10.665120 5.025842 + 27 H 8.199202 11.001738 10.628824 12.178585 6.093916 + 28 C 3.626732 5.284588 4.853481 6.143539 3.727092 + 29 C 3.381348 4.854313 4.697832 5.741191 3.312122 + 30 C 3.647690 4.097061 4.275714 4.798476 4.117096 + 31 C 4.068604 3.749066 3.951644 4.192323 5.054071 + 32 C 4.254652 4.255935 4.097114 4.690967 5.331772 + 33 C 4.041748 5.006187 4.558822 5.669079 4.737868 + 34 H 4.000924 6.125201 5.552253 7.056148 3.678989 + 35 H 4.025407 4.195859 4.620379 4.848586 4.350061 + 36 H 4.693783 3.576938 4.083655 3.723162 5.850785 + 37 H 4.656954 5.700800 5.094583 6.318035 5.361080 + 38 S 3.931356 5.938098 5.804888 6.938826 2.848583 + 39 C 5.298395 4.639889 4.506126 4.738315 6.649705 + 40 H 5.269883 3.976396 3.990608 3.861445 6.866313 + 41 H 6.258534 5.490435 5.502376 5.466458 7.475861 + 42 H 5.525384 5.167360 4.787608 5.319278 6.885163 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.494274 0.000000 + 18 C 2.518314 1.397427 0.000000 + 19 C 2.497980 1.396979 2.412913 0.000000 + 20 C 3.790881 2.414810 1.389246 2.780905 0.000000 + 21 H 2.732281 2.154889 1.084353 3.397405 2.146304 + 22 C 3.779007 2.416541 2.783703 1.389840 2.408060 + 23 H 2.691481 2.149897 3.394594 1.084527 3.865386 + 24 C 4.285479 2.791405 2.411283 2.409461 1.391788 + 25 H 4.660025 3.395213 2.143804 3.865259 1.084374 + 26 H 4.641861 3.396749 3.868058 2.144838 3.392726 + 27 H 5.369954 3.875898 3.393534 3.392346 2.150741 + 28 C 3.466375 4.705426 4.968869 5.936270 6.337346 + 29 C 2.860171 4.163333 4.653349 5.265339 6.019533 + 30 C 3.850437 5.194603 5.846048 6.109591 7.180979 + 31 C 5.010319 6.421149 7.042110 7.359227 8.406603 + 32 C 5.387146 6.796310 7.272127 7.860140 8.655353 + 33 C 4.719874 6.032029 6.336110 7.213516 7.701928 + 34 H 3.332806 4.346976 4.379443 5.662517 5.698140 + 35 H 4.010015 5.243233 6.005130 5.978136 7.264155 + 36 H 5.861310 7.267319 7.965819 8.102525 9.311893 + 37 H 5.415992 6.647243 6.826358 7.867592 8.151877 + 38 S 1.769945 2.680803 3.160395 3.778624 4.453249 + 39 C 6.830522 8.254634 8.726186 9.300238 10.108756 + 40 H 7.185296 8.656513 9.273274 9.587757 10.662443 + 41 H 7.509640 8.891396 9.275473 9.979649 10.641724 + 42 H 7.149748 8.542426 8.943074 9.627177 10.311726 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.868031 0.000000 + 23 H 4.292308 2.150357 0.000000 + 24 C 3.392519 1.390833 3.393311 0.000000 + 25 H 2.465669 3.392033 4.949748 2.151257 0.000000 + 26 H 4.952400 1.084399 2.472323 2.151255 4.290756 + 27 H 4.286806 2.149972 4.289404 1.084493 2.479415 + 28 C 4.333939 7.120742 6.121250 7.293926 6.799567 + 29 C 4.226077 6.502839 5.342086 6.824889 6.612469 + 30 C 5.518134 7.395355 5.990529 7.864780 7.829225 + 31 C 6.624133 8.672729 7.199170 9.139015 9.015287 + 32 C 6.715120 9.154434 7.796604 9.508816 9.175118 + 33 C 5.681517 8.438366 7.303492 8.653827 8.142524 + 34 H 3.632468 6.734440 6.006026 6.751639 6.064170 + 35 H 5.828467 7.239440 5.761590 7.808300 7.975015 + 36 H 7.605003 9.427646 7.844194 9.973221 9.954605 + 37 H 6.092792 9.042129 8.017719 9.169296 8.506151 + 38 S 2.954556 4.908916 4.031006 5.186933 5.117042 + 39 C 8.138317 10.608034 9.192297 10.974039 10.603738 + 40 H 8.784114 10.937281 9.357427 11.426260 11.238616 + 41 H 8.627474 11.259624 9.918190 11.561366 11.077431 + 42 H 8.306837 10.910823 9.565706 11.221419 10.759714 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.479899 0.000000 + 28 C 8.062335 8.334790 0.000000 + 29 C 7.379984 7.883052 1.392928 0.000000 + 30 C 8.172916 8.922117 2.413570 1.393152 0.000000 + 31 C 9.450355 10.205551 2.778497 2.404651 1.388057 + 32 C 9.999097 10.573599 2.425344 2.798659 2.424363 + 33 C 9.352235 9.697809 1.388042 2.403962 2.777714 + 34 H 7.728549 7.755836 1.084577 2.153451 3.397656 + 35 H 7.929307 8.841866 3.397763 2.153961 1.084349 + 36 H 10.142784 11.035919 3.863973 3.385323 2.140307 + 37 H 9.981674 10.186894 2.140423 3.384757 3.863012 + 38 S 5.808342 6.226255 2.760777 1.782727 2.752039 + 39 C 11.438266 12.039315 3.806344 4.301877 3.799707 + 40 H 11.698148 12.504860 4.506222 4.796420 4.076748 + 41 H 12.114652 12.612688 4.362181 4.800297 4.219055 + 42 H 11.765063 12.275610 4.027982 4.810206 4.568771 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.396326 0.000000 + 33 C 2.399447 1.397191 0.000000 + 34 H 3.863070 3.405852 2.148023 0.000000 + 35 H 2.146864 3.403911 3.861962 4.295879 0.000000 + 36 H 1.085499 2.150512 3.385995 4.948546 2.462398 + 37 H 3.385415 2.150729 1.085311 2.464353 4.947249 + 38 S 4.045260 4.581327 4.050848 2.900947 2.887021 + 39 C 2.517353 1.503264 2.526840 4.673839 4.663344 + 40 H 2.733114 2.151397 3.334533 5.430345 4.785734 + 41 H 2.936815 2.147760 3.140434 5.221810 5.009444 + 42 H 3.412379 2.155695 2.648552 4.709684 5.517283 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.286365 0.000000 + 38 S 4.892318 4.901120 0.000000 + 39 C 2.717016 2.731573 6.084542 0.000000 + 40 H 2.584165 3.633015 6.548515 1.093062 0.000000 + 41 H 2.966805 3.315554 6.550875 1.094939 1.763594 + 42 H 3.754151 2.412510 6.566061 1.091860 1.774043 + 41 42 + 41 H 0.000000 + 42 H 1.768097 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.450471 -2.966821 1.900123 + 2 6 0 -1.796723 -3.166192 2.186432 + 3 6 0 -2.770910 -2.584524 1.386162 + 4 6 0 -2.420227 -1.790084 0.296229 + 5 6 0 -1.067503 -1.593591 0.054560 + 6 6 0 -0.071889 -2.171662 0.823256 + 7 1 0 0.315690 -3.426604 2.514028 + 8 1 0 -2.086083 -3.780913 3.031268 + 9 1 0 -3.824501 -2.737455 1.588863 + 10 1 0 0.976595 -2.015999 0.603458 + 11 53 0 -0.573435 -0.275498 -1.545762 + 12 6 0 -3.486247 -1.175118 -0.599549 + 13 8 0 -3.026031 -0.590441 -1.630237 + 14 8 0 -4.670600 -1.295776 -0.284559 + 15 6 0 1.492997 -0.196694 -1.121622 + 16 6 0 2.163334 0.294581 -0.068643 + 17 6 0 3.643527 0.092934 -0.033714 + 18 6 0 4.514260 1.170084 0.151694 + 19 6 0 4.166679 -1.192001 -0.197441 + 20 6 0 5.888110 0.963835 0.152532 + 21 1 0 4.118379 2.171885 0.276164 + 22 6 0 5.541564 -1.395011 -0.185853 + 23 1 0 3.492302 -2.032106 -0.322497 + 24 6 0 6.404453 -0.317939 -0.013358 + 25 1 0 6.556958 1.807442 0.282287 + 26 1 0 5.937465 -2.397244 -0.307148 + 27 1 0 7.477207 -0.476859 -0.005133 + 28 6 0 -0.163229 2.843146 0.259502 + 29 6 0 -0.004007 1.746721 1.103747 + 30 6 0 -1.109398 1.196115 1.748588 + 31 6 0 -2.373791 1.717088 1.510683 + 32 6 0 -2.558487 2.790243 0.636638 + 33 6 0 -1.434198 3.348522 0.023089 + 34 1 0 0.697647 3.283347 -0.231847 + 35 1 0 -0.988669 0.345189 2.409770 + 36 1 0 -3.233704 1.269679 1.999234 + 37 1 0 -1.555363 4.188453 -0.653472 + 38 16 0 1.620606 1.084143 1.419558 + 39 6 0 -3.935348 3.337398 0.382322 + 40 1 0 -4.658447 2.528602 0.249055 + 41 1 0 -4.271521 3.940983 1.231772 + 42 1 0 -3.953531 3.970242 -0.507249 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2595066 0.1186176 0.1040997 + General basis read from cards: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3402.6975269536 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3402.6609265503 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3402.6553033331 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.02D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.72D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38449200. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2024. + Iteration 1 A*A^-1 deviation from orthogonality is 4.79D-15 for 2594 2287. + Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3570. + Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1753 1370. + Restarting incremental Fock formation. + Error on total polarization charges = 0.06573 + SCF Done: E(RwB97XD) = -8316.23843455 A.U. after 22 cycles + NFock= 22 Conv=0.35D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.53 + (included in total energy above) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 713 + NBasis= 716 NAE= 117 NBE= 117 NFC= 0 NFV= 0 + NROrb= 713 NOA= 117 NOB= 117 NVA= 596 NVB= 596 + + **** Warning!!: The largest alpha MO coefficient is 0.15491463D+03 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 43 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.7810, EpsInf= 2.0678) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=111111111111111111111111111111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.7810, EpsInf= 2.0678) + Differentiating once with respect to nuclear coordinates. + Defaulting to unpruned grid for atomic number 53. + CalDSu exits because no D1Ps are significant. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 123 vectors produced by pass 0 Test12= 6.97D-14 1.00D-09 XBig12= 2.56D-01 7.01D-02. + AX will form 123 AO Fock derivatives at one time. + 123 vectors produced by pass 1 Test12= 6.97D-14 1.00D-09 XBig12= 1.28D-02 2.74D-02. + 123 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 5.49D-04 3.22D-03. + 123 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 8.57D-06 4.16D-04. + 123 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 1.44D-07 4.99D-05. + 123 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 1.56D-09 3.84D-06. + 122 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 1.41D-11 2.62D-07. + 91 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 1.12D-13 1.82D-08. + 15 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 8.74D-16 2.38D-09. + InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 + Solved reduced A of dimension 966 with 129 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- **********-176.56427-165.93309-165.93217-165.93083 + Alpha occ. eigenvalues -- -89.00816 -35.98663 -31.46763 -31.46481 -31.46082 + Alpha occ. eigenvalues -- -23.11109 -23.11089 -23.10799 -23.10603 -23.10553 + Alpha occ. eigenvalues -- -19.19653 -19.18463 -10.37317 -10.33154 -10.31336 + Alpha occ. eigenvalues -- -10.30800 -10.29829 -10.29746 -10.29734 -10.29576 + Alpha occ. eigenvalues -- -10.29358 -10.29070 -10.28977 -10.28935 -10.28897 + Alpha occ. eigenvalues -- -10.28469 -10.28423 -10.28395 -10.28371 -10.28354 + Alpha occ. eigenvalues -- -10.28304 -10.28299 -10.26902 -10.25244 -8.04967 + Alpha occ. eigenvalues -- -6.49390 -5.99891 -5.99443 -5.98927 -4.89813 + Alpha occ. eigenvalues -- -4.89191 -4.88231 -2.15307 -2.15284 -2.14401 + Alpha occ. eigenvalues -- -2.13873 -2.13730 -1.13770 -1.04845 -0.97413 + Alpha occ. eigenvalues -- -0.97081 -0.96444 -0.91313 -0.87840 -0.86764 + Alpha occ. eigenvalues -- -0.85934 -0.84903 -0.84599 -0.83061 -0.80403 + Alpha occ. eigenvalues -- -0.77631 -0.74264 -0.71838 -0.70432 -0.70157 + Alpha occ. eigenvalues -- -0.69533 -0.68061 -0.66950 -0.63515 -0.62341 + Alpha occ. eigenvalues -- -0.59276 -0.58157 -0.55886 -0.55671 -0.55384 + Alpha occ. eigenvalues -- -0.54555 -0.53935 -0.53595 -0.52618 -0.52040 + Alpha occ. eigenvalues -- -0.51534 -0.50629 -0.50354 -0.50209 -0.49936 + Alpha occ. eigenvalues -- -0.49771 -0.49308 -0.47004 -0.46405 -0.46124 + Alpha occ. eigenvalues -- -0.45662 -0.44674 -0.44390 -0.43704 -0.42318 + Alpha occ. eigenvalues -- -0.42231 -0.42043 -0.41417 -0.40015 -0.38662 + Alpha occ. eigenvalues -- -0.37863 -0.34264 -0.34020 -0.33765 -0.33489 + Alpha occ. eigenvalues -- -0.33280 -0.33194 -0.32158 -0.32135 -0.30917 + Alpha occ. eigenvalues -- -0.27361 -0.23730 + Alpha virt. eigenvalues -- 0.02042 0.02975 0.04425 0.04770 0.05313 + Alpha virt. eigenvalues -- 0.05528 0.05767 0.06355 0.07025 0.07611 + Alpha virt. eigenvalues -- 0.08052 0.08497 0.08585 0.08924 0.09234 + Alpha virt. eigenvalues -- 0.09572 0.10180 0.10336 0.10530 0.10812 + Alpha virt. eigenvalues -- 0.10948 0.11461 0.11938 0.12248 0.12379 + Alpha virt. eigenvalues -- 0.12774 0.13123 0.13230 0.13907 0.14104 + Alpha virt. eigenvalues -- 0.14309 0.14689 0.14958 0.15278 0.15452 + Alpha virt. eigenvalues -- 0.15842 0.16029 0.16555 0.16776 0.17254 + Alpha virt. eigenvalues -- 0.17511 0.17849 0.17966 0.18759 0.18916 + Alpha virt. eigenvalues -- 0.19297 0.19579 0.19977 0.20149 0.20324 + Alpha virt. eigenvalues -- 0.20592 0.20800 0.21267 0.21396 0.22021 + Alpha virt. eigenvalues -- 0.22224 0.22451 0.22708 0.22874 0.23401 + Alpha virt. eigenvalues -- 0.23613 0.23795 0.23967 0.24391 0.24419 + Alpha virt. eigenvalues -- 0.24533 0.25058 0.25158 0.25403 0.25810 + Alpha virt. eigenvalues -- 0.26047 0.26257 0.26680 0.26718 0.27060 + Alpha virt. eigenvalues -- 0.27181 0.27503 0.27695 0.27910 0.28066 + Alpha virt. eigenvalues -- 0.28175 0.28472 0.28898 0.28977 0.29156 + Alpha virt. eigenvalues -- 0.29259 0.29594 0.29872 0.30107 0.30405 + Alpha virt. eigenvalues -- 0.30703 0.31004 0.31323 0.31360 0.31707 + Alpha virt. eigenvalues -- 0.31888 0.32018 0.32253 0.32598 0.33328 + Alpha virt. eigenvalues -- 0.33447 0.33578 0.33710 0.34032 0.34388 + Alpha virt. eigenvalues -- 0.34617 0.35090 0.35450 0.35559 0.36013 + Alpha virt. eigenvalues -- 0.36101 0.36397 0.36694 0.36969 0.37247 + Alpha virt. eigenvalues -- 0.37555 0.38019 0.38338 0.38380 0.38726 + Alpha virt. eigenvalues -- 0.38869 0.39278 0.40014 0.40322 0.40843 + Alpha virt. eigenvalues -- 0.41053 0.41349 0.41513 0.42217 0.42882 + Alpha virt. eigenvalues -- 0.43692 0.43887 0.44302 0.44583 0.44765 + Alpha virt. eigenvalues -- 0.45414 0.46017 0.46188 0.46646 0.47431 + Alpha virt. eigenvalues -- 0.48281 0.48532 0.49284 0.50345 0.51132 + Alpha virt. eigenvalues -- 0.51983 0.52625 0.52889 0.54157 0.54671 + Alpha virt. eigenvalues -- 0.55832 0.56074 0.56879 0.57088 0.57351 + Alpha virt. eigenvalues -- 0.58452 0.59161 0.59981 0.60488 0.61410 + Alpha virt. eigenvalues -- 0.61572 0.62214 0.62648 0.62746 0.63329 + Alpha virt. eigenvalues -- 0.63826 0.64445 0.64613 0.64784 0.64989 + Alpha virt. eigenvalues -- 0.65742 0.65901 0.66673 0.67228 0.67663 + Alpha virt. eigenvalues -- 0.67982 0.68679 0.69232 0.69364 0.69681 + Alpha virt. eigenvalues -- 0.70333 0.70873 0.71425 0.72101 0.72509 + Alpha virt. eigenvalues -- 0.73515 0.73812 0.74108 0.74245 0.75286 + Alpha virt. eigenvalues -- 0.76012 0.76583 0.76654 0.77334 0.78031 + Alpha virt. eigenvalues -- 0.78473 0.78813 0.78888 0.79293 0.79593 + Alpha virt. eigenvalues -- 0.79803 0.80550 0.80890 0.81124 0.81475 + Alpha virt. eigenvalues -- 0.81553 0.82068 0.82206 0.82797 0.83282 + Alpha virt. eigenvalues -- 0.83926 0.84062 0.84574 0.84913 0.85883 + Alpha virt. eigenvalues -- 0.85938 0.86290 0.86684 0.86996 0.87477 + Alpha virt. eigenvalues -- 0.88109 0.88416 0.89712 0.90346 0.90910 + Alpha virt. eigenvalues -- 0.91139 0.91645 0.92120 0.92631 0.92840 + Alpha virt. eigenvalues -- 0.93166 0.94110 0.94569 0.94687 0.94981 + Alpha virt. eigenvalues -- 0.95886 0.96791 0.97265 0.97652 0.98703 + Alpha virt. eigenvalues -- 0.99048 0.99396 1.00706 1.01484 1.02155 + Alpha virt. eigenvalues -- 1.02780 1.03226 1.03623 1.04891 1.05460 + Alpha virt. eigenvalues -- 1.05867 1.06501 1.06878 1.07497 1.08318 + Alpha virt. eigenvalues -- 1.09433 1.09649 1.10193 1.11220 1.11490 + Alpha virt. eigenvalues -- 1.11641 1.12669 1.13235 1.13583 1.14456 + Alpha virt. eigenvalues -- 1.14711 1.15147 1.16062 1.16892 1.17161 + Alpha virt. eigenvalues -- 1.17811 1.18577 1.18871 1.19801 1.20662 + Alpha virt. eigenvalues -- 1.21605 1.21672 1.22049 1.23141 1.23644 + Alpha virt. eigenvalues -- 1.24144 1.25697 1.26683 1.26978 1.28814 + Alpha virt. eigenvalues -- 1.29643 1.31203 1.32060 1.33236 1.34943 + Alpha virt. eigenvalues -- 1.35676 1.38476 1.38753 1.40285 1.41781 + Alpha virt. eigenvalues -- 1.43809 1.44616 1.45276 1.46632 1.47442 + Alpha virt. eigenvalues -- 1.48248 1.48727 1.49005 1.51386 1.52707 + Alpha virt. eigenvalues -- 1.54799 1.56827 1.58483 1.59328 1.59883 + Alpha virt. eigenvalues -- 1.60235 1.60731 1.61757 1.61971 1.62680 + Alpha virt. eigenvalues -- 1.62847 1.64051 1.65026 1.65270 1.65367 + Alpha virt. eigenvalues -- 1.66240 1.66442 1.66548 1.67006 1.67685 + Alpha virt. eigenvalues -- 1.67994 1.68602 1.69035 1.70848 1.71591 + Alpha virt. eigenvalues -- 1.71787 1.73018 1.73935 1.74289 1.75398 + Alpha virt. eigenvalues -- 1.76163 1.77053 1.77454 1.78430 1.79809 + Alpha virt. eigenvalues -- 1.80048 1.81611 1.82072 1.83573 1.84372 + Alpha virt. eigenvalues -- 1.84905 1.85365 1.85759 1.86482 1.86820 + Alpha virt. eigenvalues -- 1.87688 1.88568 1.88824 1.90364 1.91569 + Alpha virt. eigenvalues -- 1.91892 1.92540 1.92899 1.93374 1.95032 + Alpha virt. eigenvalues -- 1.95713 1.98227 1.99181 2.00157 2.01145 + Alpha virt. eigenvalues -- 2.01613 2.02107 2.02275 2.02496 2.02814 + Alpha virt. eigenvalues -- 2.03283 2.04372 2.04711 2.05535 2.05750 + Alpha virt. eigenvalues -- 2.06011 2.07187 2.07348 2.07990 2.08773 + Alpha virt. eigenvalues -- 2.09526 2.10719 2.10933 2.11031 2.11688 + Alpha virt. eigenvalues -- 2.12029 2.13244 2.14807 2.16268 2.16787 + Alpha virt. eigenvalues -- 2.17489 2.18401 2.18665 2.19035 2.19459 + Alpha virt. eigenvalues -- 2.19922 2.22185 2.22943 2.26885 2.28452 + Alpha virt. eigenvalues -- 2.29780 2.32226 2.34250 2.34889 2.35666 + Alpha virt. eigenvalues -- 2.37970 2.41862 2.43326 2.44100 2.45587 + Alpha virt. eigenvalues -- 2.47016 2.47839 2.48576 2.50199 2.50779 + Alpha virt. eigenvalues -- 2.51284 2.52420 2.52772 2.54536 2.55046 + Alpha virt. eigenvalues -- 2.56143 2.56882 2.58835 2.60955 2.61547 + Alpha virt. eigenvalues -- 2.67563 2.68091 2.69175 2.69859 2.72191 + Alpha virt. eigenvalues -- 2.73108 2.73651 2.74077 2.75215 2.76842 + Alpha virt. eigenvalues -- 2.79326 2.80042 2.80556 2.80641 2.81360 + Alpha virt. eigenvalues -- 2.83077 2.83339 2.84282 2.84907 2.85463 + Alpha virt. eigenvalues -- 2.86112 2.86578 2.86778 2.87287 2.88321 + Alpha virt. eigenvalues -- 2.89967 2.90586 2.91493 2.91938 2.92452 + Alpha virt. eigenvalues -- 2.92931 2.93497 2.94604 2.95295 2.95427 + Alpha virt. eigenvalues -- 2.95742 2.96712 2.97897 2.98861 2.99878 + Alpha virt. eigenvalues -- 3.00901 3.01206 3.02533 3.03148 3.03676 + Alpha virt. eigenvalues -- 3.04360 3.04921 3.05660 3.06363 3.07382 + Alpha virt. eigenvalues -- 3.07461 3.09609 3.10050 3.10978 3.13908 + Alpha virt. eigenvalues -- 3.17889 3.17933 3.20063 3.21637 3.22332 + Alpha virt. eigenvalues -- 3.25529 3.26581 3.28943 3.31769 3.32622 + Alpha virt. eigenvalues -- 3.33497 3.34630 3.36967 3.39194 3.39900 + Alpha virt. eigenvalues -- 3.42380 3.46115 3.47389 3.49562 3.50481 + Alpha virt. eigenvalues -- 3.51197 3.52209 3.55468 3.57988 3.61258 + Alpha virt. eigenvalues -- 3.62802 3.64809 3.65303 3.66777 3.69086 + Alpha virt. eigenvalues -- 3.71445 3.73489 3.74471 3.75040 3.78859 + Alpha virt. eigenvalues -- 3.83952 3.88074 3.91698 3.94193 3.94694 + Alpha virt. eigenvalues -- 3.97393 4.10089 4.10569 4.13746 4.14036 + Alpha virt. eigenvalues -- 4.18197 4.18733 4.22134 4.23412 4.25251 + Alpha virt. eigenvalues -- 4.26722 4.26995 4.27189 4.28434 4.34924 + Alpha virt. eigenvalues -- 4.37085 4.39738 4.44238 4.44648 4.57336 + Alpha virt. eigenvalues -- 4.80881 4.95500 4.95627 4.96193 5.22836 + Alpha virt. eigenvalues -- 5.24745 5.33497 5.40802 5.80942 6.05725 + Alpha virt. eigenvalues -- 6.27485 6.36291 6.44505 8.18157 17.60246 + Alpha virt. eigenvalues -- 17.68205 17.77722 23.65596 23.72198 23.75494 + Alpha virt. eigenvalues -- 23.82910 24.01438 24.08060 24.08728 24.09959 + Alpha virt. eigenvalues -- 24.10847 24.12793 24.13113 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16 C 1.008645 -0.221374 0.190540 0.008584 -0.028662 -0.000634 + 17 C -0.219540 -0.036155 0.352375 -0.022355 0.002733 0.000012 + 18 C 0.092962 -0.000312 -0.197887 0.011808 -0.000218 -0.000035 + 19 C 0.021809 -0.014788 0.089678 -0.003176 -0.000473 -0.000007 + 20 C 0.025216 -0.012223 -0.022680 0.002861 0.000252 -0.000001 + 21 H -0.000059 0.000071 0.001177 -0.000118 -0.000004 -0.000000 + 22 C 0.000750 -0.004395 0.003235 -0.000074 0.000305 0.000001 + 23 H 0.000087 -0.000003 0.000005 0.000001 -0.000001 -0.000000 + 24 C 0.002827 0.000262 -0.001947 0.000270 -0.000041 -0.000000 + 25 H -0.000004 -0.000001 0.000012 -0.000000 0.000000 0.000000 + 26 H -0.000003 0.000000 0.000000 -0.000000 -0.000000 0.000000 + 27 H 0.000001 -0.000000 -0.000001 0.000000 -0.000000 -0.000000 + 28 C -1.758066 1.436418 -2.158850 0.392223 0.020803 -0.013168 + 29 C -3.058707 -1.305837 -0.951076 0.008351 0.061775 0.046068 + 30 C 0.906579 -1.364078 0.368082 0.013454 0.367174 -0.014987 + 31 C 11.966445 -0.094030 -1.469054 0.000163 -0.090509 0.361622 + 32 C -0.094030 9.517832 -0.832121 -0.007290 0.003670 -0.019972 + 33 C -1.469054 -0.832121 10.994114 -0.070848 -0.039104 0.013953 + 34 H 0.000163 -0.007290 -0.070848 0.444287 -0.000003 -0.000001 + 35 H -0.090509 0.003670 -0.039104 -0.000003 0.433483 -0.004103 + 36 H 0.361622 -0.019972 0.013953 -0.000001 -0.004103 0.445605 + 37 H 0.008005 -0.001368 0.359267 -0.005016 0.000017 -0.000108 + 38 S -0.976294 0.015975 0.361410 0.006005 0.031326 0.005438 + 39 C 0.013710 -1.608355 0.183603 0.002511 -0.003072 -0.002599 + 40 H 0.144156 -0.092819 -0.110342 -0.000002 0.000032 -0.001164 + 41 H -0.059165 0.099624 -0.018678 0.000003 0.000009 -0.000168 + 42 H -0.067688 -0.187530 0.164030 -0.000006 0.000010 0.000174 + 37 38 39 40 41 42 + 1 C 0.000030 -0.335286 -0.003404 -0.000011 0.000016 0.000036 + 2 C 0.000000 0.025695 -0.003770 0.000023 0.000018 0.000007 + 3 C -0.000236 0.118936 -0.020737 0.000006 -0.000305 0.000435 + 4 C -0.001118 0.417897 -0.087692 -0.002309 0.000185 0.001820 + 5 C 0.000501 0.812417 0.087860 -0.003086 0.000208 -0.001199 + 6 C 0.000466 -1.011917 0.022324 0.000181 0.000105 -0.000228 + 7 H -0.000000 -0.000467 -0.000005 -0.000000 -0.000000 -0.000000 + 8 H 0.000000 0.000054 -0.000004 -0.000000 -0.000000 0.000000 + 9 H 0.000000 -0.000038 0.000144 0.000004 -0.000000 -0.000000 + 10 H 0.000000 0.024379 -0.000019 0.000000 -0.000000 0.000000 + 11 I -0.000554 -0.093708 0.024780 -0.000217 0.000025 -0.000007 + 12 C 0.000296 -0.061504 -0.001259 0.007873 -0.000437 -0.000857 + 13 O 0.000089 -0.016514 0.013676 -0.000513 -0.000090 -0.000021 + 14 O 0.000001 0.000105 -0.002757 0.000111 0.000047 -0.000005 + 15 C 0.001479 0.858193 0.008110 -0.000386 0.000163 -0.000059 + 16 C -0.000116 -2.741899 -0.023383 0.000360 -0.000150 0.000022 + 17 C -0.000245 1.160282 -0.014284 0.000047 -0.000003 0.000012 + 18 C -0.000096 0.710535 0.005622 -0.000002 -0.000000 -0.000001 + 19 C 0.000017 -1.076463 -0.001137 0.000001 -0.000001 -0.000000 + 20 C -0.000006 -0.527379 0.000070 0.000000 0.000000 -0.000000 + 21 H -0.000000 0.006697 0.000008 0.000000 -0.000000 0.000000 + 22 C 0.000000 0.069746 -0.000270 0.000000 -0.000000 -0.000000 + 23 H -0.000000 -0.002354 -0.000001 0.000000 0.000000 0.000000 + 24 C -0.000000 -0.069799 0.000079 -0.000000 0.000000 0.000000 + 25 H -0.000000 -0.000744 -0.000000 -0.000000 0.000000 0.000000 + 26 H 0.000000 0.000326 -0.000000 -0.000000 0.000000 0.000000 + 27 H -0.000000 -0.000527 -0.000000 0.000000 -0.000000 -0.000000 + 28 C -0.015741 1.948283 -0.105204 0.010940 0.000882 0.020617 + 29 C 0.023330 -3.452381 -0.193938 0.006090 -0.009343 0.013375 + 30 C -0.008677 -0.955453 0.016629 0.030493 -0.027945 0.002816 + 31 C 0.008005 -0.976294 0.013710 0.144156 -0.059165 -0.067688 + 32 C -0.001368 0.015975 -1.608355 -0.092819 0.099624 -0.187530 + 33 C 0.359267 0.361410 0.183603 -0.110342 -0.018678 0.164030 + 34 H -0.005016 0.006005 0.002511 -0.000002 0.000003 -0.000006 + 35 H 0.000017 0.031326 -0.003072 0.000032 0.000009 0.000010 + 36 H -0.000108 0.005438 -0.002599 -0.001164 -0.000168 0.000174 + 37 H 0.462194 0.003033 -0.009279 0.000295 0.000236 0.000242 + 38 S 0.003033 20.920292 -0.155281 0.000342 -0.000598 0.000790 + 39 C -0.009279 -0.155281 7.333474 0.377035 0.387320 0.428880 + 40 H 0.000295 0.000342 0.377035 0.499363 -0.026846 -0.023038 + 41 H 0.000236 -0.000598 0.387320 -0.026846 0.465089 -0.021070 + 42 H 0.000242 0.000790 0.428880 -0.023038 -0.021070 0.490964 + Mulliken charges: + 1 + 1 C -0.284460 + 2 C -0.317873 + 3 C -0.423729 + 4 C 0.439357 + 5 C 0.246957 + 6 C -0.233265 + 7 H 0.194592 + 8 H 0.193224 + 9 H 0.191316 + 10 H 0.249738 + 11 I 0.754300 + 12 C -0.255342 + 13 O -0.396276 + 14 O -0.417033 + 15 C -2.026574 + 16 C 0.384747 + 17 C 1.599238 + 18 C -0.876534 + 19 C 0.270134 + 20 C -0.466895 + 21 H 0.206004 + 22 C -0.590723 + 23 H 0.201463 + 24 C -0.241800 + 25 H 0.186847 + 26 H 0.187365 + 27 H 0.187433 + 28 C -0.454304 + 29 C 1.008873 + 30 C -0.524415 + 31 C -0.330432 + 32 C 0.413180 + 33 C -0.736735 + 34 H 0.206559 + 35 H 0.205757 + 36 H 0.183451 + 37 H 0.183059 + 38 S -0.019552 + 39 C -0.669385 + 40 H 0.183384 + 41 H 0.210870 + 42 H 0.177480 + Sum of Mulliken charges = -1.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.089869 + 2 C -0.124649 + 3 C -0.232413 + 4 C 0.439357 + 5 C 0.246957 + 6 C 0.016473 + 11 I 0.754300 + 12 C -0.255342 + 13 O -0.396276 + 14 O -0.417033 + 15 C -2.026574 + 16 C 0.384747 + 17 C 1.599238 + 18 C -0.670530 + 19 C 0.471597 + 20 C -0.280048 + 22 C -0.403358 + 24 C -0.054366 + 28 C -0.247745 + 29 C 1.008873 + 30 C -0.318658 + 31 C -0.146981 + 32 C 0.413180 + 33 C -0.553676 + 38 S -0.019552 + 39 C -0.097651 + APT charges: + 1 + 1 C -0.406349 + 2 C -0.991304 + 3 C -0.236642 + 4 C -0.176222 + 5 C -0.251445 + 6 C -0.431519 + 7 H 0.689148 + 8 H 1.033321 + 9 H 0.923659 + 10 H 0.275957 + 11 I 0.874098 + 12 C -1.123491 + 13 O -0.329859 + 14 O 0.119846 + 15 C -2.442959 + 16 C 1.291779 + 17 C -1.214782 + 18 C 0.024866 + 19 C 0.256546 + 20 C -0.852353 + 21 H 0.250672 + 22 C -0.779923 + 23 H 0.064779 + 24 C -0.795379 + 25 H 1.087002 + 26 H 0.900059 + 27 H 1.437670 + 28 C -0.792609 + 29 C 0.293135 + 30 C -0.361368 + 31 C -0.314986 + 32 C 0.584164 + 33 C -1.208547 + 34 H 0.498946 + 35 H 0.309368 + 36 H 0.641915 + 37 H 0.793557 + 38 S -0.577243 + 39 C -1.872034 + 40 H 0.370733 + 41 H 0.846510 + 42 H 0.591285 + Sum of APT charges = -1.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.282799 + 2 C 0.042017 + 3 C 0.687017 + 4 C -0.176222 + 5 C -0.251445 + 6 C -0.155562 + 11 I 0.874098 + 12 C -1.123491 + 13 O -0.329859 + 14 O 0.119846 + 15 C -2.442959 + 16 C 1.291779 + 17 C -1.214782 + 18 C 0.275538 + 19 C 0.321324 + 20 C 0.234649 + 22 C 0.120136 + 24 C 0.642291 + 28 C -0.293663 + 29 C 0.293135 + 30 C -0.052000 + 31 C 0.326929 + 32 C 0.584164 + 33 C -0.414990 + 38 S -0.577243 + 39 C -0.063506 + Electronic spatial extent (au): = 10957.2120 + Charge= -1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 5.6731 Y= 2.5816 Z= 5.7960 Tot= 8.5113 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -240.1518 YY= -172.6652 ZZ= -196.7779 + XY= -16.7900 XZ= -10.0080 YZ= -14.9987 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -36.9535 YY= 30.5331 ZZ= 6.4204 + XY= -16.7900 XZ= -10.0080 YZ= -14.9987 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 247.0850 YYY= 2.9211 ZZZ= -54.0693 XYY= -5.2209 + XXY= 70.6832 XXZ= 52.8635 XZZ= -53.0749 YZZ= -22.3098 + YYZ= -17.9108 XYZ= 13.4969 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10316.1734 YYYY= -3579.0739 ZZZZ= -1685.7938 XXXY= -368.7278 + XXXZ= -137.6656 YYYX= -77.2545 YYYZ= -141.5241 ZZZX= 33.5552 + ZZZY= -83.1343 XXYY= -2091.7467 XXZZ= -2116.6209 YYZZ= -841.5055 + XXYZ= -30.6828 YYXZ= -9.1773 ZZXY= 21.0516 + N-N= 3.402655303333D+03 E-N=-2.653138140258D+04 KE= 8.311195235388D+03 + Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 + Approx polarizability: 450.427 1.655 334.691 2.566 -33.857 325.130 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000154155 -0.000142625 -0.000290223 + 2 6 -0.000244358 -0.000363532 0.000553094 + 3 6 -0.001291011 -0.000190609 -0.000177793 + 4 6 0.000067830 -0.003003611 0.002362527 + 5 6 -0.007299020 0.005357553 -0.002855974 + 6 6 -0.000003185 -0.000834491 0.000948522 + 7 1 0.000029608 -0.000219234 0.000245375 + 8 1 -0.000065231 -0.000098712 0.000192841 + 9 1 -0.000146554 -0.000168901 0.000415625 + 10 1 -0.000158600 0.001611547 -0.000513536 + 11 53 0.009504174 0.002421044 0.010179683 + 12 6 0.004487566 0.002509908 -0.005055888 + 13 8 -0.008588150 -0.004120687 0.002644908 + 14 8 -0.004478082 -0.000749427 0.002122627 + 15 6 0.022530889 -0.006334359 -0.019866166 + 16 6 -0.018003964 -0.006914635 -0.015105261 + 17 6 -0.001974088 0.003005794 0.000960231 + 18 6 0.001479437 -0.002155918 -0.000055472 + 19 6 0.002172750 0.000919394 0.001350054 + 20 6 0.000963078 0.000248006 0.000004754 + 21 1 -0.000380511 -0.000007823 0.000215409 + 22 6 -0.000194053 -0.000157247 -0.000086121 + 23 1 -0.000235922 0.000809180 -0.000254479 + 24 6 0.001481918 0.000289881 -0.000024976 + 25 1 0.000546658 0.000161825 -0.000084766 + 26 1 0.000411105 -0.000275978 -0.000037438 + 27 1 0.000282747 0.000012327 -0.000002092 + 28 6 -0.001598283 -0.000580539 0.000623784 + 29 6 0.004477776 -0.000950476 0.000297113 + 30 6 -0.000330287 0.001344476 -0.000938975 + 31 6 -0.000453513 0.000572954 0.000041654 + 32 6 0.000106826 -0.000206121 -0.000021680 + 33 6 -0.000345010 0.000180409 -0.000123435 + 34 1 0.000144695 -0.000251313 0.000015714 + 35 1 0.000267041 -0.000005973 -0.000205584 + 36 1 -0.000339411 -0.000012575 -0.000005889 + 37 1 -0.000249501 0.000204531 -0.000124482 + 38 16 -0.002034949 0.007798616 0.022620124 + 39 6 -0.000170881 0.000098894 0.000285098 + 40 1 -0.000156165 0.000034469 -0.000118323 + 41 1 -0.000248676 0.000134415 -0.000040765 + 42 1 -0.000118846 0.000029562 -0.000089820 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.022620124 RMS 0.004601108 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.030925578 RMS 0.004853060 + Search for a local minimum. + Step number 1 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- -0.00207 -0.00001 0.00331 0.00536 0.01010 + Eigenvalues --- 0.01602 0.01681 0.01696 0.01731 0.01757 + Eigenvalues --- 0.01760 0.01820 0.01832 0.01856 0.02101 + Eigenvalues --- 0.02186 0.02306 0.02336 0.02369 0.02420 + Eigenvalues --- 0.02454 0.02526 0.02548 0.02586 0.02619 + Eigenvalues --- 0.02709 0.02785 0.02869 0.02872 0.02912 + Eigenvalues --- 0.02933 0.02958 0.03439 0.05445 0.05558 + Eigenvalues --- 0.05751 0.07756 0.09384 0.10534 0.10696 + Eigenvalues --- 0.11111 0.11161 0.11170 0.11388 0.11582 + Eigenvalues --- 0.11773 0.12097 0.12210 0.12223 0.12230 + Eigenvalues --- 0.12297 0.12480 0.12589 0.12622 0.14499 + Eigenvalues --- 0.14575 0.14630 0.15122 0.17138 0.17653 + Eigenvalues --- 0.18262 0.18467 0.18745 0.19237 0.19244 + Eigenvalues --- 0.19424 0.19505 0.19539 0.19976 0.20182 + Eigenvalues --- 0.21035 0.21197 0.21832 0.22936 0.25009 + Eigenvalues --- 0.26070 0.26674 0.27840 0.28648 0.29202 + Eigenvalues --- 0.32527 0.32881 0.33630 0.34186 0.34663 + Eigenvalues --- 0.34750 0.35824 0.36028 0.36078 0.36106 + Eigenvalues --- 0.36156 0.36162 0.36246 0.36267 0.36289 + Eigenvalues --- 0.36340 0.36453 0.36513 0.37205 0.40015 + Eigenvalues --- 0.42269 0.42289 0.42504 0.42579 0.42616 + Eigenvalues --- 0.47224 0.47352 0.47582 0.47774 0.47838 + Eigenvalues --- 0.48028 0.48301 0.51583 0.51663 0.51718 + Eigenvalues --- 0.55241 0.56507 0.79161 1.07235 1.70906 + RFO step: Lambda=-1.88399655D-02 EMin=-2.06941186D-03 + Linear search not attempted -- first point. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.160 + Iteration 1 RMS(Cart)= 0.07728515 RMS(Int)= 0.00109519 + Iteration 2 RMS(Cart)= 0.00431531 RMS(Int)= 0.00000412 + Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000342 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62809 -0.00223 0.00000 0.00016 0.00016 2.62825 + R2 2.62886 -0.00066 0.00000 -0.00002 -0.00002 2.62884 + R3 2.04866 0.00025 0.00000 0.00011 0.00011 2.04877 + R4 2.62380 -0.00107 0.00000 0.00054 0.00054 2.62435 + R5 2.04873 0.00022 0.00000 0.00015 0.00015 2.04888 + R6 2.63349 0.00241 0.00000 0.00001 0.00001 2.63350 + R7 2.04801 0.00025 0.00000 0.00013 0.00013 2.04813 + R8 2.62317 0.01367 0.00000 0.00025 0.00025 2.62341 + R9 2.87648 0.00523 0.00000 0.00193 0.00193 2.87841 + R10 2.61596 0.00157 0.00000 0.00014 0.00014 2.61610 + R11 4.02760 0.00478 0.00000 0.00190 0.00190 4.02950 + R12 2.04568 0.00018 0.00000 0.00057 0.00057 2.04625 + R13 3.98918 0.00561 0.00000 0.00095 0.00095 3.99012 + R14 2.40223 -0.00715 0.00000 -0.00305 -0.00305 2.39918 + R15 2.32710 0.00492 0.00000 0.00238 0.00238 2.32948 + R16 2.53496 0.00152 0.00000 0.00258 0.00258 2.53754 + R17 2.82377 0.00418 0.00000 0.00195 0.00195 2.82572 + R18 3.34471 0.02273 0.00000 0.01167 0.01167 3.35638 + R19 2.64075 0.00114 0.00000 0.00075 0.00075 2.64150 + R20 2.63991 0.00029 0.00000 0.00028 0.00028 2.64019 + R21 2.62529 0.00193 0.00000 0.00004 0.00004 2.62533 + R22 2.04913 0.00015 0.00000 0.00004 0.00004 2.04917 + R23 2.62642 0.00148 0.00000 0.00058 0.00058 2.62700 + R24 2.04946 -0.00045 0.00000 -0.00004 -0.00004 2.04942 + R25 2.63010 -0.00037 0.00000 0.00036 0.00036 2.63046 + R26 2.04917 0.00045 0.00000 0.00011 0.00011 2.04928 + R27 2.62829 0.00044 0.00000 -0.00034 -0.00034 2.62796 + R28 2.04922 0.00041 0.00000 0.00013 0.00013 2.04935 + R29 2.04940 0.00028 0.00000 0.00007 0.00007 2.04946 + R30 2.63225 0.00024 0.00000 0.00066 0.00066 2.63291 + R31 2.62302 0.00104 0.00000 -0.00013 -0.00013 2.62289 + R32 2.04955 0.00001 0.00000 0.00015 0.00015 2.04970 + R33 2.63268 0.00010 0.00000 -0.00026 -0.00026 2.63241 + R34 3.36887 -0.00063 0.00000 0.00018 0.00018 3.36904 + R35 2.62305 0.00116 0.00000 0.00067 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orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.505070 -2.952801 1.953486 + 2 6 0 -1.854829 -3.110449 2.249549 + 3 6 0 -2.817840 -2.528389 1.435653 + 4 6 0 -2.452525 -1.773916 0.322371 + 5 6 0 -1.096171 -1.615559 0.072435 + 6 6 0 -0.112239 -2.197400 0.853361 + 7 1 0 0.251823 -3.413914 2.577899 + 8 1 0 -2.155873 -3.693740 3.112493 + 9 1 0 -3.874055 -2.650472 1.645845 + 10 1 0 0.938705 -2.072110 0.624592 + 11 53 0 -0.554901 -0.359135 -1.563171 + 12 6 0 -3.507791 -1.159310 -0.588005 + 13 8 0 -3.040498 -0.625636 -1.640948 + 14 8 0 -4.692962 -1.236459 -0.257875 + 15 6 0 1.513584 -0.246072 -1.154581 + 16 6 0 2.152094 0.227030 -0.072168 + 17 6 0 3.640098 0.084815 -0.032720 + 18 6 0 4.466579 1.186378 0.206852 + 19 6 0 4.217973 -1.168935 -0.247506 + 20 6 0 5.847745 1.036578 0.209189 + 21 1 0 4.029402 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2.800515 2.420243 1.393586 0.000000 + 5 C 2.382429 2.747741 2.378186 1.388251 0.000000 + 6 C 1.391122 2.412388 2.787274 2.436849 1.384380 + 7 H 1.084161 2.153575 3.392891 3.884649 3.365786 + 8 H 2.148822 1.084218 2.146634 3.399781 3.831939 + 9 H 3.396484 2.157153 1.083824 2.130888 3.356085 + 10 H 2.150828 3.394475 3.870096 3.417704 2.157322 + 11 I 4.369950 4.878152 4.338145 3.026194 2.132318 + 12 C 4.323438 3.819809 2.538819 1.523191 2.541703 + 13 O 4.976349 4.766138 3.624296 2.349230 2.774173 + 14 O 5.037300 4.225401 2.837817 2.375943 3.631767 + 15 C 4.589273 5.580230 5.538910 4.499524 3.192473 + 16 C 4.612496 5.708289 5.879295 5.036066 3.737281 + 17 C 5.509495 6.753716 7.119685 6.379735 5.033346 + 18 C 6.700809 7.911734 8.268750 7.526665 6.230017 + 19 C 5.507602 6.847165 7.360965 6.722076 5.342467 + 20 C 7.701686 8.982791 9.450162 8.763913 7.434413 + 21 H 7.017704 8.122362 8.368933 7.584899 6.375912 + 22 C 6.688613 8.060053 8.667187 8.084860 6.710028 + 23 H 4.810297 6.147533 6.677847 6.082040 4.718966 + 24 C 7.698754 9.050865 9.629777 9.012201 7.643669 + 25 H 8.650114 9.903438 10.353092 9.659412 8.358475 + 26 H 6.982234 8.363313 9.045417 8.536004 7.181010 + 27 H 8.643257 10.011092 10.642540 10.057784 8.687993 + 28 C 5.963330 6.423292 6.035406 5.084189 4.478994 + 29 C 4.704516 5.224523 5.033848 4.268069 3.589653 + 30 C 4.144504 4.330467 4.030365 3.482194 3.215549 + 31 C 5.045811 4.899197 4.247025 3.664111 3.835662 + 32 C 6.230527 6.151274 5.378292 4.565819 4.662304 + 33 C 6.608928 6.805710 6.167170 5.195370 4.929559 + 34 H 6.612110 7.225495 6.914253 5.907054 5.132964 + 35 H 3.306297 3.475231 3.434939 3.221042 2.993201 + 36 H 5.060769 4.622207 3.869664 3.564221 4.092310 + 37 H 7.629299 7.828131 7.123768 6.082042 5.824802 + 38 S 4.437550 5.361728 5.590047 4.978015 3.937725 + 39 C 7.357053 7.059041 6.097800 5.348511 5.731790 + 40 H 7.137304 6.668186 5.572729 4.887392 5.507994 + 41 H 7.909525 7.554853 6.668657 6.090872 6.516085 + 42 H 8.131894 7.911328 6.912289 6.021539 6.311022 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.141606 0.000000 + 8 H 3.393987 2.482155 0.000000 + 9 H 3.870991 4.298190 2.488295 0.000000 + 10 H 1.082827 2.467317 4.289026 4.953799 0.000000 + 11 I 3.068354 5.208736 5.961924 5.154104 3.154592 + 12 C 3.832094 5.407484 4.684518 2.710683 4.698396 + 13 O 4.155325 6.034280 5.726345 3.949404 4.801980 + 14 O 4.810539 6.101953 4.882052 2.508823 5.761314 + 15 C 3.237718 5.055558 6.599943 6.530711 2.613496 + 16 C 3.444077 4.887776 6.638756 6.895365 2.691437 + 17 C 4.480365 5.526014 7.600205 8.170793 3.518793 + 18 C 5.730053 6.674483 8.724401 9.292917 4.820597 + 19 C 4.584799 5.362199 7.634798 8.441602 3.511392 + 20 C 6.811386 7.532065 9.739763 10.496271 5.825390 + 21 H 6.034226 7.088904 8.948949 9.341876 5.250362 + 22 C 5.881364 6.396250 8.775425 9.750650 4.799764 + 23 H 3.906642 4.683915 6.935204 7.757658 2.837812 + 24 C 6.878450 7.412316 9.764736 10.704605 5.819742 + 25 H 7.776867 8.477278 10.646240 11.381046 6.822889 + 26 H 6.275786 6.600229 9.021526 10.125536 5.204403 + 27 H 7.880163 8.284107 10.684171 11.720289 6.813237 + 28 C 4.988750 6.600081 7.329499 6.709905 4.962394 + 29 C 3.858281 5.281004 6.090053 5.792857 3.878491 + 30 C 3.603123 4.835657 5.116433 4.656467 3.991529 + 31 C 4.565781 5.863409 5.635893 4.592359 5.114349 + 32 C 5.546750 7.073651 6.948310 5.684321 5.975194 + 33 C 5.710837 7.374724 7.687299 6.650259 5.893233 + 34 H 5.538346 7.167206 8.155483 7.652808 5.313938 + 35 H 3.067789 3.924129 4.173637 4.114755 3.563473 + 36 H 4.834774 5.905652 5.223151 3.983256 5.554899 + 37 H 6.666942 8.406375 8.726690 7.566258 6.798900 + 38 S 3.606304 4.685167 6.171927 6.521417 3.183239 + 39 C 6.756954 8.262860 7.784991 6.161310 7.291903 + 40 H 6.627640 8.104253 7.356974 5.488496 7.289932 + 41 H 7.435697 8.758225 8.179535 6.659904 7.982758 + 42 H 7.398325 9.052815 8.697457 7.007951 7.852430 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.211041 0.000000 + 13 O 2.501052 1.269591 0.000000 + 14 O 4.426855 1.232708 2.239785 0.000000 + 15 C 2.111483 5.135097 4.595681 6.348714 0.000000 + 16 C 3.145553 5.849985 5.491003 7.002220 1.342809 + 17 C 4.487470 7.276572 6.908074 8.440163 2.426957 + 18 C 5.544083 8.350128 7.940653 9.485953 3.553251 + 19 C 5.016680 7.733269 7.410954 8.911197 2.998029 + 20 C 6.788457 9.642795 9.229670 10.793116 4.721229 + 21 H 5.579827 8.293488 7.862925 9.383262 3.804573 + 22 C 6.369269 9.116186 8.781639 10.293476 4.323576 + 23 H 4.604768 7.142536 6.877495 8.311745 2.827947 + 24 C 7.145127 9.987044 9.606689 11.160214 5.036195 + 25 H 7.640924 10.491363 10.055879 11.623102 5.624636 + 26 H 6.969197 9.614331 9.313677 10.783204 5.024041 + 27 H 8.201420 11.050607 10.667682 12.225259 6.093507 + 28 C 3.639176 5.231889 4.844913 6.074157 3.716240 + 29 C 3.386510 4.782463 4.670463 5.651838 3.334888 + 30 C 3.674381 4.021734 4.248162 4.698009 4.175603 + 31 C 4.122263 3.701969 3.951793 4.111312 5.113587 + 32 C 4.313219 4.232501 4.119486 4.639006 5.367244 + 33 C 4.080329 4.974939 4.573010 5.617450 4.740340 + 34 H 3.995753 6.073839 5.542311 6.991480 3.631796 + 35 H 4.041405 4.105178 4.576393 4.731276 4.424505 + 36 H 4.753942 3.537543 4.086859 3.639907 5.924400 + 37 H 4.694538 5.683355 5.120639 6.283139 5.345588 + 38 S 3.904828 5.856527 5.763141 6.843167 2.858746 + 39 C 5.369025 4.647482 4.552849 4.717989 6.687411 + 40 H 5.349611 4.000227 4.045088 3.855403 6.921137 + 41 H 6.326442 5.495191 5.546597 5.442412 7.512306 + 42 H 5.593566 5.184450 4.842458 5.315124 6.907651 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.495305 0.000000 + 18 C 2.520921 1.397823 0.000000 + 19 C 2.499464 1.397126 2.411586 0.000000 + 20 C 3.793727 2.416212 1.389267 2.780111 0.000000 + 21 H 2.734424 2.154562 1.084372 3.396142 2.146132 + 22 C 3.781393 2.418068 2.783085 1.390147 2.407567 + 23 H 2.691871 2.149319 3.393332 1.084506 3.864568 + 24 C 4.288754 2.793674 2.411550 2.409577 1.391981 + 25 H 4.662762 3.396416 2.143918 3.864524 1.084433 + 26 H 4.643779 3.398016 3.867504 2.145215 3.392440 + 27 H 5.373264 3.878204 3.393918 3.392687 2.151140 + 28 C 3.435891 4.644979 4.874047 5.893750 6.237053 + 29 C 2.863097 4.152524 4.611604 5.278116 5.979737 + 30 C 3.884109 5.224983 5.833756 6.180100 7.175530 + 31 C 5.038751 6.440941 7.010630 7.424714 8.379225 + 32 C 5.393102 6.780664 7.204462 7.881759 8.583922 + 33 C 4.699288 5.979321 6.238105 7.185010 7.594700 + 34 H 3.271991 4.244197 4.249038 5.566982 5.558272 + 35 H 4.063777 5.308488 6.029355 6.090997 7.301639 + 36 H 5.901644 7.306471 7.950045 8.196744 9.304044 + 37 H 5.380977 6.570678 6.703369 7.808899 8.012182 + 38 S 1.776119 2.685612 3.162814 3.786165 4.456604 + 39 C 6.837103 8.237831 8.651612 9.324493 10.027633 + 40 H 7.206678 8.664050 9.224264 9.642925 10.612321 + 41 H 7.514031 8.868627 9.188392 10.000498 10.545531 + 42 H 7.144471 8.507382 8.852546 9.626069 10.209462 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.867437 0.000000 + 23 H 4.291112 2.150311 0.000000 + 24 C 3.392661 1.390655 3.393171 0.000000 + 25 H 2.465480 3.391637 4.948989 2.151362 0.000000 + 26 H 4.951869 1.084468 2.472249 2.151104 4.290616 + 27 H 4.287046 2.150086 4.289473 1.084530 2.479777 + 28 C 4.219402 7.062759 6.104772 7.211314 6.683675 + 29 C 4.159251 6.506666 5.377154 6.806377 6.557673 + 30 C 5.466355 7.458410 6.092816 7.894568 7.800239 + 31 C 6.548806 8.727729 7.304513 9.152619 8.958314 + 32 C 6.609812 9.159732 7.857904 9.472783 9.073611 + 33 C 5.556863 8.390319 7.308761 8.571398 8.010853 + 34 H 3.495438 6.621177 5.933147 6.619918 5.915998 + 35 H 5.808661 7.350435 5.905478 7.885856 7.988898 + 36 H 7.539278 9.514528 7.982773 10.013822 9.913820 + 37 H 5.949119 8.958667 7.993499 9.050281 8.340709 + 38 S 2.952649 4.916611 4.039360 5.193242 5.118565 + 39 C 8.023616 10.613884 9.261303 10.932357 10.487283 + 40 H 8.691581 10.978768 9.458266 11.419782 11.153548 + 41 H 8.496599 11.259531 9.987672 11.508308 10.940883 + 42 H 8.182623 10.888004 9.607409 11.152979 10.623258 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.480076 0.000000 + 28 C 8.013999 8.247266 0.000000 + 29 C 7.394781 7.862589 1.393276 0.000000 + 30 C 8.255346 8.951216 2.412458 1.393014 0.000000 + 31 C 9.529402 10.217084 2.777563 2.405507 1.388412 + 32 C 10.024960 10.531971 2.425516 2.800481 2.424699 + 33 C 9.317954 9.607944 1.387974 2.405044 2.777155 + 34 H 7.620403 7.618723 1.084656 2.153440 3.396708 + 35 H 8.062555 8.921472 3.396934 2.153587 1.084421 + 36 H 10.259496 11.076281 3.863072 3.385740 2.140278 + 37 H 9.909614 10.057113 2.140389 3.385667 3.862528 + 38 S 5.816606 6.232445 2.762246 1.782820 2.752262 + 39 C 11.467962 11.990454 3.806832 4.303876 3.800367 + 40 H 11.767074 12.494012 4.506797 4.798306 4.076971 + 41 H 12.140515 12.550797 4.362794 4.802865 4.221198 + 42 H 11.762575 12.197649 4.028920 4.812316 4.569151 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.395996 0.000000 + 33 C 2.398685 1.397350 0.000000 + 34 H 3.862215 3.405869 2.147682 0.000000 + 35 H 2.146961 3.403944 3.861434 4.295297 0.000000 + 36 H 1.085538 2.150317 3.385525 4.947725 2.461791 + 37 H 3.384834 2.150893 1.085389 2.463770 4.946788 + 38 S 4.046125 4.583194 4.052369 2.902637 2.887022 + 39 C 2.517540 1.503442 2.527442 4.674112 4.663592 + 40 H 2.733209 2.151576 3.335090 5.430937 4.784893 + 41 H 2.938142 2.148363 3.141278 5.221908 5.011968 + 42 H 3.412359 2.155969 2.649521 4.710439 5.517114 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.286194 0.000000 + 38 S 4.892526 4.902577 0.000000 + 39 C 2.717449 2.732310 6.086590 0.000000 + 40 H 2.584076 3.633855 6.551085 1.093097 0.000000 + 41 H 2.968931 3.316200 6.552455 1.094965 1.763601 + 42 H 3.754281 2.413813 6.568685 1.091899 1.773825 + 41 42 + 41 H 0.000000 + 42 H 1.767998 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.526416 -2.913925 1.960565 + 2 6 0 -1.878497 -3.060611 2.251621 + 3 6 0 -2.833899 -2.475333 1.431091 + 4 6 0 -2.458530 -1.728466 0.316025 + 5 6 0 -1.100042 -1.580913 0.071120 + 6 6 0 -0.123580 -2.166268 0.858769 + 7 1 0 0.224534 -3.377634 2.590209 + 8 1 0 -2.187322 -3.637878 3.115865 + 9 1 0 -3.891832 -2.588934 1.637360 + 10 1 0 0.929182 -2.049506 0.633886 + 11 53 0 -0.542943 -0.335702 -1.567743 + 12 6 0 -3.505545 -1.110417 -0.601517 + 13 8 0 -3.030035 -0.584799 -1.654834 + 14 8 0 -4.692612 -1.177628 -0.276056 + 15 6 0 1.524568 -0.235582 -1.150926 + 16 6 0 2.161904 0.237780 -0.067936 + 17 6 0 3.648673 0.085125 -0.021573 + 18 6 0 4.482006 1.181820 0.216598 + 19 6 0 4.218457 -1.173665 -0.228352 + 20 6 0 5.862042 1.022178 0.225433 + 21 1 0 4.051148 2.163976 0.376584 + 22 6 0 5.599497 -1.331311 -0.208782 + 23 1 0 3.574430 -2.030470 -0.393481 + 24 6 0 6.423813 -0.233995 0.015544 + 25 1 0 6.500377 1.882045 0.396169 + 26 1 0 6.030141 -2.314426 -0.364032 + 27 1 0 7.501230 -0.357109 0.030413 + 28 6 0 -0.120407 2.785778 0.254736 + 29 6 0 -0.016391 1.682980 1.099862 + 30 6 0 -1.153334 1.176118 1.725113 + 31 6 0 -2.392319 1.748493 1.470183 + 32 6 0 -2.521558 2.828386 0.595007 + 33 6 0 -1.366479 3.340906 -0.001402 + 34 1 0 0.764601 3.192357 -0.222689 + 35 1 0 -1.077531 0.318451 2.384378 + 36 1 0 -3.276399 1.334455 1.944913 + 37 1 0 -1.443601 4.185136 -0.679191 + 38 16 0 1.576117 0.959806 1.445382 + 39 6 0 -3.871765 3.429956 0.320430 + 40 1 0 -4.624491 2.650539 0.176293 + 41 1 0 -4.196574 4.047170 1.164524 + 42 1 0 -3.851791 4.062360 -0.569463 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2608972 0.1177931 0.1045202 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3402.8603177214 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3402.8234457252 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3402.8178482877 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.01D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.50D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999973 0.005636 0.003602 0.003124 Ang= 0.85 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37956747. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 414. + Iteration 1 A*A^-1 deviation from orthogonality is 4.50D-15 for 2696 404. + Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 414. + Iteration 1 A^-1*A deviation from orthogonality is 5.18D-15 for 2675 1907. + Error on total polarization charges = 0.06568 + SCF Done: E(RwB97XD) = -8316.24178928 A.U. after 17 cycles + NFock= 17 Conv=0.96D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.51 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000133615 -0.000165500 -0.000277225 + 2 6 -0.000193499 -0.000262838 0.000476741 + 3 6 -0.001085752 -0.000169171 -0.000182342 + 4 6 0.000011724 -0.002508959 0.002128971 + 5 6 -0.006310719 0.004760168 -0.002703483 + 6 6 -0.000005104 -0.000731121 0.000696742 + 7 1 0.000019701 -0.000176164 0.000218256 + 8 1 -0.000058548 -0.000081072 0.000162093 + 9 1 -0.000129508 -0.000122149 0.000333847 + 10 1 -0.000239035 0.001134476 -0.000310754 + 11 53 0.008201026 0.001212907 0.008946125 + 12 6 0.003841639 0.001817792 -0.004526373 + 13 8 -0.007451153 -0.003175418 0.002487199 + 14 8 -0.003856250 -0.000454486 0.001908712 + 15 6 0.019654993 -0.004033934 -0.017004484 + 16 6 -0.014998449 -0.005781354 -0.013169989 + 17 6 -0.001762043 0.002572346 0.000780846 + 18 6 0.001364245 -0.001839754 -0.000198681 + 19 6 0.001820004 0.000810045 0.001189119 + 20 6 0.000757332 0.000240810 0.000008587 + 21 1 -0.000348379 -0.000030405 0.000198336 + 22 6 -0.000188553 -0.000112755 -0.000093338 + 23 1 -0.000247865 0.000682154 -0.000216819 + 24 6 0.001283900 0.000302544 0.000010623 + 25 1 0.000453745 0.000175739 -0.000047485 + 26 1 0.000364510 -0.000217115 -0.000043876 + 27 1 0.000242312 0.000030361 0.000002701 + 28 6 -0.001457771 -0.000576369 0.000387859 + 29 6 0.003889137 -0.000646531 0.000098872 + 30 6 -0.000192669 0.001252290 -0.000654502 + 31 6 -0.000315025 0.000548268 0.000103145 + 32 6 0.000096618 -0.000228734 -0.000073053 + 33 6 -0.000286070 0.000151144 -0.000078486 + 34 1 0.000110320 -0.000215188 -0.000006774 + 35 1 0.000232798 0.000020935 -0.000172850 + 36 1 -0.000292801 -0.000003522 -0.000007658 + 37 1 -0.000207525 0.000190678 -0.000102440 + 38 16 -0.002300893 0.005333670 0.019702811 + 39 6 -0.000108716 0.000090720 0.000238886 + 40 1 -0.000134743 0.000048938 -0.000096281 + 41 1 -0.000208850 0.000124862 -0.000036835 + 42 1 -0.000097698 0.000031690 -0.000076743 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.019702811 RMS 0.003938314 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.025701084 RMS 0.004153059 + Search for a local minimum. + Step number 2 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -3.35D-03 DEPred=-3.37D-03 R= 9.94D-01 + TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 8.4090D-02 5.0370D-01 + Trust test= 9.94D-01 RLast= 1.68D-01 DXMaxT set to 8.41D-02 + ITU= 1 0 + Use linear search instead of GDIIS. + Linear search step of 0.100 exceeds DXMaxT= 0.084 but not scaled. + Quartic linear search produced a step of 2.00000. + Iteration 1 RMS(Cart)= 0.14861705 RMS(Int)= 0.00404291 + Iteration 2 RMS(Cart)= 0.01748832 RMS(Int)= 0.00004418 + Iteration 3 RMS(Cart)= 0.00011104 RMS(Int)= 0.00002056 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002056 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62825 -0.00200 0.00033 0.00000 0.00033 2.62858 + R2 2.62884 -0.00058 -0.00003 0.00000 -0.00003 2.62881 + R3 2.04877 0.00022 0.00021 0.00000 0.00021 2.04898 + R4 2.62435 -0.00099 0.00109 0.00000 0.00109 2.62544 + R5 2.04888 0.00019 0.00030 0.00000 0.00030 2.04917 + R6 2.63350 0.00200 0.00002 0.00000 0.00002 2.63351 + R7 2.04813 0.00021 0.00025 0.00000 0.00025 2.04838 + R8 2.62341 0.01181 0.00050 0.00000 0.00050 2.62391 + R9 2.87841 0.00452 0.00386 0.00000 0.00386 2.88228 + R10 2.61610 0.00146 0.00028 0.00000 0.00028 2.61637 + R11 4.02950 0.00431 0.00379 0.00000 0.00379 4.03329 + R12 2.04625 -0.00004 0.00114 0.00000 0.00114 2.04739 + R13 3.99012 0.00510 0.00190 0.00000 0.00190 3.99202 + R14 2.39918 -0.00614 -0.00610 0.00000 -0.00610 2.39308 + R15 2.32948 0.00425 0.00475 0.00000 0.00475 2.33423 + R16 2.53754 0.00121 0.00517 0.00000 0.00517 2.54271 + R17 2.82572 0.00351 0.00390 0.00000 0.00390 2.82961 + R18 3.35638 0.01930 0.02334 0.00000 0.02334 3.37971 + R19 2.64150 0.00090 0.00150 0.00000 0.00150 2.64300 + R20 2.64019 0.00022 0.00056 0.00000 0.00056 2.64074 + R21 2.62533 0.00157 0.00008 0.00000 0.00008 2.62541 + R22 2.04917 0.00014 0.00007 0.00000 0.00007 2.04924 + R23 2.62700 0.00128 0.00116 0.00000 0.00116 2.62816 + R24 2.04942 -0.00036 -0.00008 0.00000 -0.00008 2.04934 + R25 2.63046 -0.00033 0.00073 0.00000 0.00073 2.63119 + R26 2.04928 0.00040 0.00022 0.00000 0.00022 2.04950 + R27 2.62796 0.00042 -0.00067 0.00000 -0.00067 2.62728 + R28 2.04935 0.00035 0.00026 0.00000 0.00026 2.04961 + R29 2.04946 0.00024 0.00014 0.00000 0.00014 2.04960 + R30 2.63291 0.00019 0.00132 0.00000 0.00132 2.63423 + R31 2.62289 0.00084 -0.00026 0.00000 -0.00026 2.62263 + R32 2.04970 0.00001 0.00030 0.00000 0.00030 2.05000 + R33 2.63241 0.00005 -0.00052 0.00000 -0.00052 2.63189 + R34 3.36904 -0.00052 0.00035 0.00000 0.00035 3.36939 + R35 2.62372 0.00096 0.00134 0.00000 0.00134 2.62506 + R36 2.04926 -0.00010 0.00027 0.00000 0.00027 2.04953 + R37 2.63805 -0.00038 -0.00125 0.00000 -0.00125 2.63680 + R38 2.05137 0.00023 0.00015 0.00000 0.00015 2.05152 + R39 2.64061 -0.00028 0.00060 0.00000 0.00060 2.64121 + R40 2.84109 0.00061 0.00067 0.00000 0.00067 2.84177 + R41 2.05109 0.00023 0.00030 0.00000 0.00030 2.05139 + R42 2.06565 0.00007 0.00013 0.00000 0.00013 2.06579 + R43 2.06918 0.00010 0.00010 0.00000 0.00010 2.06928 + R44 2.06339 0.00008 0.00015 0.00000 0.00015 2.06354 + A1 2.09895 0.00016 -0.00185 0.00000 -0.00185 2.09710 + A2 2.10217 -0.00027 -0.00005 0.00000 -0.00005 2.10212 + A3 2.08206 0.00011 0.00190 0.00000 0.00190 2.08396 + A4 2.09521 -0.00038 0.00052 0.00000 0.00052 2.09573 + A5 2.09425 0.00020 -0.00049 0.00000 -0.00048 2.09376 + A6 2.09370 0.00018 -0.00005 0.00000 -0.00005 2.09366 + A7 2.10984 0.00330 0.00063 0.00000 0.00062 2.11046 + A8 2.11169 -0.00197 -0.00065 0.00000 -0.00065 2.11105 + A9 2.06164 -0.00134 0.00002 0.00000 0.00003 2.06167 + A10 2.05070 -0.00220 -0.00087 0.00000 -0.00088 2.04983 + A11 2.11099 -0.01502 -0.00010 0.00000 -0.00010 2.11089 + A12 2.12146 0.01722 0.00099 0.00000 0.00099 2.12245 + A13 2.14708 -0.00528 -0.00043 0.00000 -0.00045 2.14663 + A14 2.04128 0.02161 0.02048 0.00000 0.02047 2.06175 + A15 2.09431 -0.01634 -0.01980 0.00000 -0.01982 2.07449 + A16 2.06419 0.00438 0.00184 0.00000 0.00183 2.06603 + A17 2.09899 -0.00123 0.00238 0.00000 0.00238 2.10137 + A18 2.11999 -0.00315 -0.00422 0.00000 -0.00422 2.11577 + A19 1.70297 0.02041 0.06574 0.00000 0.06574 1.76871 + A20 1.99358 0.00922 0.00193 0.00000 0.00193 1.99551 + A21 2.07233 -0.00555 -0.00609 0.00000 -0.00609 2.06624 + A22 2.21716 -0.00370 0.00412 0.00000 0.00412 2.22129 + A23 2.26617 -0.02570 -0.05238 0.00000 -0.05238 2.21379 + A24 2.04985 -0.00132 -0.00675 0.00000 -0.00679 2.04306 + A25 2.31033 0.01047 0.01024 0.00000 0.01021 2.32054 + A26 1.92092 -0.00912 -0.00272 0.00000 -0.00275 1.91817 + A27 2.11525 0.00089 0.00383 0.00000 0.00383 2.11907 + A28 2.08620 0.00204 0.00126 0.00000 0.00126 2.08746 + A29 2.08171 -0.00293 -0.00509 0.00000 -0.00509 2.07662 + A30 2.09801 0.00198 0.00299 0.00000 0.00299 2.10101 + A31 2.09310 -0.00131 -0.00230 0.00000 -0.00230 2.09081 + A32 2.09190 -0.00067 -0.00068 0.00000 -0.00068 2.09122 + A33 2.10046 0.00156 0.00327 0.00000 0.00327 2.10373 + A34 2.08537 -0.00137 -0.00226 0.00000 -0.00226 2.08311 + A35 2.09729 -0.00018 -0.00101 0.00000 -0.00101 2.09628 + A36 2.09860 -0.00005 0.00024 0.00000 0.00023 2.09883 + A37 2.08818 0.00030 0.00015 0.00000 0.00015 2.08834 + A38 2.09640 -0.00026 -0.00039 0.00000 -0.00039 2.09602 + A39 2.09631 0.00049 0.00001 0.00000 0.00001 2.09632 + A40 2.08896 0.00000 0.00014 0.00000 0.00014 2.08911 + A41 2.09790 -0.00049 -0.00016 0.00000 -0.00016 2.09773 + A42 2.09114 -0.00106 -0.00145 0.00000 -0.00145 2.08969 + A43 2.09590 0.00048 0.00064 0.00000 0.00064 2.09655 + A44 2.09613 0.00058 0.00080 0.00000 0.00080 2.09694 + A45 2.08924 0.00114 0.00240 0.00000 0.00240 2.09164 + A46 2.09760 -0.00079 -0.00128 0.00000 -0.00128 2.09632 + A47 2.09597 -0.00036 -0.00114 0.00000 -0.00114 2.09483 + A48 2.09362 -0.00188 -0.00372 0.00000 -0.00373 2.08989 + A49 2.10054 0.00097 0.00282 0.00000 0.00282 2.10335 + A50 2.08802 0.00091 0.00065 0.00000 0.00064 2.08866 + A51 2.08969 0.00110 0.00192 0.00000 0.00191 2.09160 + A52 2.09855 -0.00082 -0.00102 0.00000 -0.00102 2.09754 + A53 2.09446 -0.00028 -0.00093 0.00000 -0.00093 2.09353 + A54 2.11370 0.00012 0.00092 0.00000 0.00091 2.11462 + A55 2.08200 0.00011 -0.00124 0.00000 -0.00124 2.08076 + A56 2.08727 -0.00024 0.00023 0.00000 0.00022 2.08749 + A57 2.06551 -0.00057 -0.00172 0.00000 -0.00172 2.06379 + A58 2.10269 0.00032 0.00087 0.00000 0.00088 2.10356 + A59 2.11491 0.00025 0.00087 0.00000 0.00087 2.11578 + A60 2.11373 0.00008 0.00027 0.00000 0.00027 2.11400 + A61 2.08302 0.00016 -0.00012 0.00000 -0.00012 2.08290 + A62 2.08643 -0.00024 -0.00014 0.00000 -0.00014 2.08629 + A63 1.86960 -0.00006 -0.00400 0.00000 -0.00400 1.86560 + A64 1.93607 0.00013 -0.00001 0.00000 -0.00001 1.93606 + A65 1.92961 0.00030 0.00119 0.00000 0.00119 1.93080 + A66 1.94353 0.00002 0.00024 0.00000 0.00024 1.94377 + A67 1.87476 -0.00015 -0.00013 0.00000 -0.00013 1.87463 + A68 1.89453 -0.00016 -0.00088 0.00000 -0.00088 1.89365 + A69 1.88307 -0.00016 -0.00047 0.00000 -0.00047 1.88260 + D1 0.01553 0.00028 0.00249 0.00000 0.00250 0.01803 + D2 -3.13330 0.00015 0.00088 0.00000 0.00089 -3.13240 + D3 -3.12921 0.00003 0.00137 0.00000 0.00136 -3.12785 + D4 0.00515 -0.00010 -0.00023 0.00000 -0.00024 0.00490 + D5 -0.00048 -0.00002 0.00137 0.00000 0.00135 0.00087 + D6 3.13829 -0.00057 -0.00188 0.00000 -0.00193 3.13636 + D7 -3.13896 0.00022 0.00247 0.00000 0.00248 -3.13648 + D8 -0.00019 -0.00033 -0.00077 0.00000 -0.00080 -0.00099 + D9 -0.00819 0.00001 -0.00163 0.00000 -0.00162 -0.00980 + D10 3.12977 -0.00028 -0.00217 0.00000 -0.00218 3.12759 + D11 3.14064 0.00014 -0.00002 0.00000 -0.00001 3.14063 + D12 -0.00459 -0.00015 -0.00056 0.00000 -0.00058 -0.00517 + D13 -0.01376 -0.00047 -0.00304 0.00000 -0.00306 -0.01682 + D14 3.11892 -0.00069 -0.00056 0.00000 -0.00060 3.11832 + D15 3.13137 -0.00019 -0.00251 0.00000 -0.00251 3.12886 + D16 -0.01913 -0.00042 -0.00003 0.00000 -0.00005 -0.01918 + D17 0.02983 0.00059 0.00715 0.00000 0.00716 0.03698 + D18 -3.07717 0.00119 -0.00017 0.00000 -0.00030 -3.07747 + D19 -3.10280 0.00099 0.00466 0.00000 0.00469 -3.09811 + D20 0.07339 0.00159 -0.00266 0.00000 -0.00277 0.07062 + D21 -3.01242 0.00260 0.01966 0.00000 0.01967 -2.99275 + D22 0.11397 0.00044 0.01788 0.00000 0.01789 0.13186 + D23 0.11990 0.00226 0.02223 0.00000 0.02222 0.14213 + D24 -3.03689 0.00010 0.02045 0.00000 0.02044 -3.01645 + D25 -0.02288 -0.00041 -0.00637 0.00000 -0.00637 -0.02924 + D26 3.12157 0.00015 -0.00309 0.00000 -0.00307 3.11850 + D27 3.08311 -0.00029 0.00203 0.00000 0.00191 3.08502 + D28 -0.05563 0.00026 0.00531 0.00000 0.00521 -0.05042 + D29 2.95756 0.00321 -0.04892 0.00000 -0.04892 2.90864 + D30 -0.15054 0.00359 -0.05643 0.00000 -0.05643 -0.20696 + D31 -1.05645 0.00828 0.16539 0.00000 0.16539 -0.89107 + D32 3.06830 0.00364 0.01666 0.00000 0.01669 3.08499 + D33 0.00409 0.00345 0.00337 0.00000 0.00334 0.00742 + D34 2.21881 -0.00047 -0.00114 0.00000 -0.00109 2.21772 + D35 -0.91540 -0.00050 -0.00061 0.00000 -0.00056 -0.91596 + D36 -0.98362 0.00046 0.00998 0.00000 0.00992 -0.97369 + D37 2.16536 0.00043 0.01051 0.00000 0.01046 2.17582 + D38 -0.45030 -0.00175 -0.12973 0.00000 -0.12967 -0.57997 + D39 2.76439 -0.00212 -0.14208 0.00000 -0.14213 2.62226 + D40 -3.11622 0.00014 0.00304 0.00000 0.00304 -3.11318 + D41 0.00532 0.00010 0.00405 0.00000 0.00405 0.00938 + D42 0.01801 0.00019 0.00254 0.00000 0.00254 0.02055 + D43 3.13955 0.00015 0.00355 0.00000 0.00355 -3.14009 + D44 3.12479 -0.00014 -0.00301 0.00000 -0.00300 3.12179 + D45 -0.02872 0.00014 -0.00281 0.00000 -0.00281 -0.03153 + D46 -0.00956 -0.00018 -0.00252 0.00000 -0.00252 -0.01208 + D47 3.12011 0.00010 -0.00233 0.00000 -0.00232 3.11779 + D48 -0.01548 -0.00010 -0.00118 0.00000 -0.00119 -0.01667 + D49 3.12539 -0.00012 -0.00065 0.00000 -0.00065 3.12473 + D50 -3.13704 -0.00005 -0.00217 0.00000 -0.00218 -3.13922 + D51 0.00383 -0.00008 -0.00164 0.00000 -0.00164 0.00218 + D52 -0.00146 0.00008 0.00114 0.00000 0.00114 -0.00032 + D53 3.13455 0.00013 0.00013 0.00000 0.00014 3.13469 + D54 -3.13106 -0.00020 0.00095 0.00000 0.00095 -3.13011 + D55 0.00496 -0.00014 -0.00006 0.00000 -0.00005 0.00491 + D56 0.00432 -0.00005 -0.00029 0.00000 -0.00030 0.00402 + D57 -3.13352 -0.00003 0.00079 0.00000 0.00079 -3.13273 + D58 -3.13655 -0.00003 -0.00083 0.00000 -0.00083 -3.13738 + D59 0.00880 -0.00000 0.00025 0.00000 0.00025 0.00905 + D60 0.00415 0.00005 0.00030 0.00000 0.00030 0.00445 + D61 -3.14120 0.00002 -0.00079 0.00000 -0.00079 3.14120 + D62 -3.13184 -0.00001 0.00130 0.00000 0.00131 -3.13053 + D63 0.00600 -0.00003 0.00022 0.00000 0.00022 0.00622 + D64 -0.04469 0.00005 0.00099 0.00000 0.00099 -0.04371 + D65 -3.13778 0.00020 0.00707 0.00000 0.00708 -3.13070 + D66 3.12607 0.00005 0.00188 0.00000 0.00188 3.12795 + D67 0.03299 0.00020 0.00797 0.00000 0.00797 0.04096 + D68 0.02161 0.00006 0.00408 0.00000 0.00408 0.02568 + D69 -3.11636 0.00001 0.00138 0.00000 0.00138 -3.11497 + D70 3.13405 0.00005 0.00319 0.00000 0.00319 3.13724 + D71 -0.00391 -0.00001 0.00049 0.00000 0.00049 -0.00342 + D72 0.03427 -0.00012 -0.00626 0.00000 -0.00625 0.02801 + D73 -3.14078 -0.00002 -0.00737 0.00000 -0.00737 3.13503 + D74 3.12770 -0.00027 -0.01224 0.00000 -0.01223 3.11547 + D75 -0.04735 -0.00017 -0.01336 0.00000 -0.01335 -0.06069 + D76 -1.17339 0.00086 0.12074 0.00000 0.12073 -1.05266 + D77 2.01656 0.00108 0.12692 0.00000 0.12694 2.14349 + D78 -0.00044 0.00009 0.00659 0.00000 0.00660 0.00616 + D79 3.11905 0.00004 0.00173 0.00000 0.00174 3.12079 + D80 -3.10865 0.00000 0.00771 0.00000 0.00772 -3.10094 + D81 0.01083 -0.00005 0.00285 0.00000 0.00286 0.01369 + D82 -0.02235 -0.00003 -0.00170 0.00000 -0.00169 -0.02405 + D83 3.13265 -0.00001 -0.00357 0.00000 -0.00356 3.12908 + D84 3.14141 0.00002 0.00319 0.00000 0.00320 -3.13857 + D85 0.01323 0.00004 0.00132 0.00000 0.00133 0.01456 + D86 0.01171 -0.00003 -0.00366 0.00000 -0.00366 0.00805 + D87 -3.13352 0.00002 -0.00096 0.00000 -0.00096 -3.13448 + D88 3.13979 -0.00005 -0.00178 0.00000 -0.00177 3.13802 + D89 -0.00544 0.00000 0.00093 0.00000 0.00093 -0.00451 + D90 -0.75487 -0.00008 0.00210 0.00000 0.00211 -0.75276 + D91 1.32307 0.00001 0.00270 0.00000 0.00270 1.32577 + D92 -2.86693 0.00002 0.00306 0.00000 0.00306 -2.86387 + D93 2.40052 -0.00005 0.00020 0.00000 0.00020 2.40072 + D94 -1.80473 0.00004 0.00080 0.00000 0.00079 -1.80394 + D95 0.28846 0.00005 0.00116 0.00000 0.00115 0.28961 + Item Value Threshold Converged? + Maximum Force 0.025701 0.000450 NO + RMS Force 0.004153 0.000300 NO + Maximum Displacement 0.585014 0.001800 NO + RMS Displacement 0.151884 0.001200 NO + Predicted change in Energy=-5.538179D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.593884 -2.921176 2.030599 + 2 6 0 -1.947929 -2.999892 2.339143 + 3 6 0 -2.889185 -2.425604 1.493896 + 4 6 0 -2.497820 -1.755177 0.336541 + 5 6 0 -1.136633 -1.668192 0.076589 + 6 6 0 -0.175759 -2.249132 0.886615 + 7 1 0 0.144890 -3.378229 2.679415 + 8 1 0 -2.269819 -3.517183 3.236174 + 9 1 0 -3.948665 -2.489612 1.713822 + 10 1 0 0.878215 -2.181236 0.645046 + 11 53 0 -0.506973 -0.544515 -1.625239 + 12 6 0 -3.532137 -1.150601 -0.607396 + 13 8 0 -3.054695 -0.721922 -1.699162 + 14 8 0 -4.715867 -1.143292 -0.254539 + 15 6 0 1.564322 -0.356038 -1.255358 + 16 6 0 2.145289 0.076527 -0.121403 + 17 6 0 3.641602 0.052508 -0.070602 + 18 6 0 4.377768 1.191434 0.271496 + 19 6 0 4.323940 -1.127231 -0.379496 + 20 6 0 5.766557 1.154243 0.279197 + 21 1 0 3.861692 2.113572 0.514959 + 22 6 0 5.714071 -1.164930 -0.361352 + 23 1 0 3.758673 -2.019876 -0.623875 + 24 6 0 6.438532 -0.024141 -0.034717 + 25 1 0 6.325887 2.048655 0.531047 + 26 1 0 6.229646 -2.089578 -0.597104 + 27 1 0 7.522651 -0.052997 -0.020035 + 28 6 0 -0.091120 2.573078 0.282871 + 29 6 0 -0.053788 1.449592 1.107219 + 30 6 0 -1.221959 1.003453 1.720451 + 31 6 0 -2.422514 1.659892 1.480845 + 32 6 0 -2.485152 2.761213 0.626372 + 33 6 0 -1.299824 3.209035 0.036521 + 34 1 0 0.817558 2.933262 -0.187655 + 35 1 0 -1.202232 0.126541 2.358354 + 36 1 0 -3.330344 1.291779 1.948713 + 37 1 0 -1.323386 4.068242 -0.626517 + 38 16 0 1.491561 0.628549 1.449116 + 39 6 0 -3.795356 3.451336 0.364632 + 40 1 0 -4.595956 2.723359 0.209367 + 41 1 0 -4.080401 4.074624 1.218636 + 42 1 0 -3.737101 4.095219 -0.515387 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390983 0.000000 + 3 C 2.408745 1.389320 0.000000 + 4 C 2.802563 2.421179 1.393596 0.000000 + 5 C 2.383842 2.747868 2.377787 1.388514 0.000000 + 6 C 1.391105 2.411238 2.786147 2.436912 1.384526 + 7 H 1.084272 2.153791 3.393901 3.886807 3.367674 + 8 H 2.148813 1.084375 2.147252 3.400665 3.832213 + 9 H 3.397227 2.157396 1.083957 2.131021 3.356007 + 10 H 2.152753 3.395181 3.869569 3.416769 2.155451 + 11 I 4.361333 4.880733 4.352290 3.045940 2.134324 + 12 C 4.327503 3.822523 2.540560 1.525234 2.544440 + 13 O 4.980305 4.766759 3.622920 2.349854 2.779871 + 14 O 5.037209 4.223225 2.835157 2.375608 3.632641 + 15 C 4.694177 5.678583 5.628075 4.581782 3.284964 + 16 C 4.595694 5.680940 5.849426 5.012316 3.722131 + 17 C 5.585444 6.809323 7.158203 6.412955 5.080748 + 18 C 6.687699 7.864910 8.208887 7.480672 6.214826 + 19 C 5.762966 7.087608 7.564690 6.887919 5.506224 + 20 C 7.754461 9.000751 9.445246 8.761732 7.460645 + 21 H 6.891880 7.951532 8.193704 7.445968 6.283085 + 22 C 6.971092 8.328626 8.890853 8.262602 6.883111 + 23 H 5.177193 6.504246 6.988818 6.335311 4.957656 + 24 C 7.881193 9.209942 9.752435 9.110032 7.752317 + 25 H 8.650497 9.859669 10.289005 9.610659 8.349292 + 26 H 7.359140 8.736301 9.361532 8.783631 7.409015 + 27 H 8.849276 10.195185 10.785527 10.170270 8.809165 + 28 C 5.787413 6.223663 5.855132 4.952664 4.373102 + 29 C 4.499772 4.990322 4.817276 4.103387 3.457648 + 30 C 3.986650 4.115407 3.819608 3.339621 3.138033 + 31 C 4.963094 4.761879 4.112084 3.602472 3.834262 + 32 C 6.151284 6.034278 5.274364 4.525698 4.662659 + 33 C 6.484920 6.653787 6.033172 5.115526 4.880120 + 34 H 6.417731 7.016761 6.729414 5.766105 5.006203 + 35 H 3.125074 3.214189 3.179079 3.050760 2.903759 + 36 H 5.024332 4.525698 3.770997 3.546285 4.132632 + 37 H 7.512949 7.690494 7.008417 6.018221 5.782379 + 38 S 4.157854 5.078171 5.340487 4.778612 3.750500 + 39 C 7.323509 6.994999 6.052669 5.365833 5.775928 + 40 H 7.155016 6.656094 5.574487 4.947286 5.591982 + 41 H 7.858519 7.473403 6.614207 6.104854 6.553624 + 42 H 8.098868 7.854303 6.875850 6.040591 6.350573 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.142851 0.000000 + 8 H 3.393151 2.481957 0.000000 + 9 H 3.870003 4.298744 2.488370 0.000000 + 10 H 1.083433 2.471683 4.290550 4.953398 0.000000 + 11 I 3.053659 5.194700 5.964706 5.174743 3.122787 + 12 C 3.834594 5.411652 4.686916 2.711917 4.699151 + 13 O 4.160155 6.038647 5.725999 3.946184 4.805486 + 14 O 4.810165 6.101638 4.878892 2.505119 5.760237 + 15 C 3.346600 5.160510 6.698309 6.615224 2.722797 + 16 C 3.436867 4.876630 6.609180 6.862171 2.700077 + 17 C 4.559173 5.617788 7.656525 8.201140 3.624648 + 18 C 5.740250 6.678109 8.668957 9.217369 4.874558 + 19 C 4.807180 5.646980 7.890665 8.641415 3.746149 + 20 C 6.874812 7.609697 9.754450 10.474797 5.929179 + 21 H 5.955865 6.975626 8.758188 9.144848 5.231007 + 22 C 6.117435 6.720174 9.067403 9.971439 5.042938 + 23 H 4.220650 5.080972 7.313318 8.067746 3.151703 + 24 C 7.039054 7.630619 9.936571 10.818031 6.002687 + 25 H 7.801846 8.501251 10.591621 11.294301 6.897978 + 26 H 6.576936 7.029969 9.432550 10.445019 5.494466 + 27 H 8.056708 8.530859 10.885585 11.854723 7.008585 + 28 C 4.860594 6.420060 7.110556 6.523734 4.865623 + 29 C 3.707304 5.081253 5.840557 5.572734 3.776923 + 30 C 3.516977 4.689032 4.881760 4.431306 3.963517 + 31 C 4.547690 5.780207 5.468693 4.427392 5.132995 + 32 C 5.523095 6.987478 6.802624 5.558379 5.978327 + 33 C 5.637177 7.243213 7.511370 6.504173 5.845441 + 34 H 5.384974 6.964732 7.928603 7.465926 5.182197 + 35 H 2.977161 3.768452 3.897055 3.847411 3.548171 + 36 H 4.859785 5.866869 5.090028 3.838803 5.610112 + 37 H 6.596652 8.278583 8.564741 7.441419 6.746843 + 38 S 3.373042 4.402434 5.876109 6.276070 2.986237 + 39 C 6.772686 8.217464 7.689816 6.094151 7.324395 + 40 H 6.687486 8.112098 7.315521 5.464196 7.362841 + 41 H 7.439514 8.690914 8.061279 6.584205 8.003292 + 42 H 7.409424 9.007166 8.612537 6.955151 7.876652 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.248840 0.000000 + 13 O 2.554960 1.266361 0.000000 + 14 O 4.466781 1.235224 2.241424 0.000000 + 15 C 2.112487 5.198565 4.654691 6.407978 0.000000 + 16 C 3.111545 5.828825 5.492420 6.970018 1.345544 + 17 C 4.470348 7.293706 6.934864 8.444587 2.426036 + 18 C 5.520129 8.296033 7.923757 9.403289 3.555479 + 19 C 5.022863 7.859416 7.506666 9.040684 2.996225 + 20 C 6.772728 9.621022 9.233005 10.744522 4.721715 + 21 H 5.543565 8.159853 7.796074 9.207269 3.809318 + 22 C 6.378379 9.249492 8.881287 10.430507 4.321339 + 23 H 4.623327 7.342466 7.018754 8.527756 2.825297 + 24 C 7.144270 10.050428 9.663262 11.212556 5.035677 + 25 H 7.619848 10.426501 10.032210 11.520677 5.625504 + 26 H 6.987584 9.806844 9.449021 10.991681 5.020330 + 27 H 8.203240 11.124660 10.730665 12.289225 6.092581 + 28 C 3.678751 5.147714 4.854715 5.957223 3.699508 + 29 C 3.412941 4.669027 4.647224 5.505671 3.385314 + 30 C 3.755137 3.923741 4.246127 4.551538 4.297327 + 31 C 4.263387 3.672994 4.023076 4.016076 5.238859 + 32 C 4.462150 4.233278 4.226667 4.582276 5.445769 + 33 C 4.180813 4.940068 4.641615 5.540471 4.752055 + 34 H 3.989482 5.981134 5.535283 6.873249 3.537957 + 35 H 4.099112 3.981861 4.540368 4.559091 4.576638 + 36 H 4.910859 3.541135 4.175880 3.564206 6.077757 + 37 H 4.789729 5.667033 5.205158 6.229557 5.320578 + 38 S 3.849919 5.712456 5.692440 6.676378 2.879042 + 39 C 5.544355 4.710833 4.714224 4.726660 6.771013 + 40 H 5.546581 4.099558 4.229412 3.896226 7.041103 + 41 H 6.495650 5.562191 5.707230 5.459003 7.590410 + 42 H 5.761305 5.250629 5.007180 5.335544 6.961777 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.497367 0.000000 + 18 C 2.526133 1.398615 0.000000 + 19 C 2.502431 1.397421 2.408920 0.000000 + 20 C 3.799412 2.419011 1.389309 2.778516 0.000000 + 21 H 2.738713 2.153905 1.084411 3.393601 2.145788 + 22 C 3.786158 2.421119 2.781844 1.390761 2.406579 + 23 H 2.692654 2.148160 3.390793 1.084464 3.862923 + 24 C 4.295297 2.798210 2.412082 2.409809 1.392365 + 25 H 4.668230 3.398819 2.144146 3.863048 1.084551 + 26 H 4.647609 3.400545 3.866389 2.145969 3.391863 + 27 H 5.379877 3.882812 3.394686 3.393368 2.151938 + 28 C 3.376053 4.517901 4.677609 5.798601 6.027063 + 29 C 2.868931 4.122501 4.517053 5.292905 5.886363 + 30 C 3.948415 5.269383 5.787205 6.301316 7.137178 + 31 C 5.093042 6.462521 6.922847 7.532832 8.292197 + 32 C 5.404414 6.734981 7.049100 7.905409 8.413893 + 33 C 4.659007 5.864540 6.030006 7.113578 7.363070 + 34 H 3.150904 4.035799 3.989972 5.368345 5.279721 + 35 H 4.166245 5.419229 6.051890 6.293357 7.344596 + 36 H 5.978694 7.363522 7.889114 8.358243 9.249855 + 37 H 5.312310 6.409857 6.448690 7.677646 7.718743 + 38 S 1.788468 2.695188 3.167620 3.801178 4.463256 + 39 C 6.849587 8.188395 8.480318 9.350934 9.834334 + 40 H 7.249795 8.664248 9.103756 9.733363 10.480872 + 41 H 7.519290 8.801642 8.986128 10.012307 10.313766 + 42 H 7.134958 8.425355 8.654608 9.605875 9.979991 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.866239 0.000000 + 23 H 4.288700 2.150217 0.000000 + 24 C 3.392943 1.390299 3.392891 0.000000 + 25 H 2.465102 3.390844 4.947462 2.151572 0.000000 + 26 H 4.950794 1.084607 2.472101 2.150801 4.290334 + 27 H 4.287524 2.150314 4.289612 1.084603 2.480500 + 28 C 3.986193 6.934549 6.061214 7.034398 6.443181 + 29 C 4.015299 6.500817 5.437716 6.754711 6.433592 + 30 C 5.341262 7.559385 6.280372 7.925887 7.712140 + 31 C 6.374167 8.807799 7.495172 9.146094 8.808392 + 32 C 6.380774 9.144258 7.962868 9.371626 8.840318 + 33 C 5.298130 8.275542 7.305205 8.386933 7.729327 + 34 H 3.229909 6.387581 5.777025 6.353343 5.625011 + 35 H 5.743668 7.543206 6.173441 8.008169 7.981613 + 36 H 7.379457 9.652630 8.236469 10.054679 9.789047 + 37 H 5.657626 8.773950 7.930479 8.794611 7.995627 + 38 S 2.948807 4.931931 4.056012 5.205793 5.121548 + 39 C 7.774484 10.595573 9.379481 10.815308 10.219333 + 40 H 8.485107 11.033638 9.643256 11.374017 10.947390 + 41 H 8.210830 11.219670 10.098954 11.358641 10.623943 + 42 H 7.920239 10.817465 9.674336 10.988343 10.322169 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.480430 0.000000 + 28 C 7.903594 8.059624 0.000000 + 29 C 7.410262 7.805826 1.393974 0.000000 + 30 C 8.394303 8.978507 2.410219 1.392737 0.000000 + 31 C 9.655893 10.202595 2.775689 2.407215 1.389121 + 32 C 10.048621 10.416033 2.425856 2.804121 2.425363 + 33 C 9.228743 9.406387 1.387838 2.407205 2.776018 + 34 H 7.395084 7.341943 1.084815 2.153420 3.394799 + 35 H 8.299321 9.045030 3.395253 2.152842 1.084566 + 36 H 10.455055 11.111791 3.861260 3.386567 2.140216 + 37 H 9.745148 9.777771 2.140323 3.387483 3.861539 + 38 S 5.833068 6.244754 2.765176 1.783006 2.752702 + 39 C 11.494666 11.854350 3.807806 4.307870 3.801678 + 40 H 11.874697 12.434687 4.507942 4.802074 4.077415 + 41 H 12.148720 12.377496 4.364020 4.807996 4.225471 + 42 H 11.730066 12.009792 4.030795 4.816533 4.569894 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.395333 0.000000 + 33 C 2.397154 1.397667 0.000000 + 34 H 3.860496 3.405897 2.147000 0.000000 + 35 H 2.147155 3.403989 3.860337 4.294112 0.000000 + 36 H 1.085617 2.149924 3.384577 4.946072 2.460578 + 37 H 3.383668 2.151222 1.085546 2.462604 4.945820 + 38 S 4.047797 4.586874 4.055387 2.906029 2.887083 + 39 C 2.517915 1.503799 2.528646 4.674655 4.664062 + 40 H 2.733399 2.151934 3.336202 5.432110 4.783197 + 41 H 2.940795 2.149569 3.142969 5.222104 5.016989 + 42 H 3.412316 2.156516 2.651461 4.711950 5.516734 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.285842 0.000000 + 38 S 4.892877 4.905473 0.000000 + 39 C 2.718315 2.733787 6.090626 0.000000 + 40 H 2.583897 3.635537 6.556148 1.093169 0.000000 + 41 H 2.973185 3.317494 6.555557 1.095017 1.763616 + 42 H 3.754533 2.416423 6.573887 1.091977 1.773387 + 41 42 + 41 H 0.000000 + 42 H 1.767800 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.683309 -2.719115 2.159951 + 2 6 0 -2.043589 -2.755299 2.448335 + 3 6 0 -2.958293 -2.200846 1.561707 + 4 6 0 -2.533699 -1.592523 0.381972 + 5 6 0 -1.166894 -1.546001 0.141870 + 6 6 0 -0.232149 -2.109124 0.993960 + 7 1 0 0.034726 -3.161262 2.841550 + 8 1 0 -2.391176 -3.224071 3.362285 + 9 1 0 -4.022353 -2.232556 1.765994 + 10 1 0 0.826844 -2.074407 0.767783 + 11 53 0 -0.485408 -0.514953 -1.598204 + 12 6 0 -3.539166 -1.010402 -0.606213 + 13 8 0 -3.034831 -0.642310 -1.707950 + 14 8 0 -4.728052 -0.962196 -0.274543 + 15 6 0 1.583182 -0.353015 -1.201579 + 16 6 0 2.154829 0.118871 -0.078621 + 17 6 0 3.649245 0.065959 -0.000955 + 18 6 0 4.404229 1.203751 0.301620 + 19 6 0 4.310818 -1.140699 -0.244020 + 20 6 0 5.791578 1.137953 0.334980 + 21 1 0 3.904344 2.146662 0.493924 + 22 6 0 5.699327 -1.206553 -0.200182 + 23 1 0 3.730411 -2.031611 -0.457248 + 24 6 0 6.442903 -0.067366 0.086662 + 25 1 0 6.365966 2.031096 0.555488 + 26 1 0 6.198531 -2.151608 -0.384679 + 27 1 0 7.525760 -0.118156 0.121355 + 28 6 0 -0.033285 2.677503 0.172960 + 29 6 0 -0.033725 1.592471 1.048099 + 30 6 0 -1.221117 1.199421 1.660739 + 31 6 0 -2.403114 1.869114 1.370819 + 32 6 0 -2.427960 2.931156 0.466162 + 33 6 0 -1.223760 3.326599 -0.122904 + 34 1 0 0.890524 2.996670 -0.297711 + 35 1 0 -1.230779 0.352467 2.338130 + 36 1 0 -3.326204 1.541887 1.839211 + 37 1 0 -1.217907 4.154799 -0.824661 + 38 16 0 1.487709 0.755873 1.453631 + 39 6 0 -3.718475 3.635764 0.150709 + 40 1 0 -4.532015 2.918314 0.014933 + 41 1 0 -4.003832 4.303381 0.970418 + 42 1 0 -3.631962 4.237254 -0.756560 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2614420 0.1165788 0.1053788 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3401.9483903722 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3401.9110620510 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3401.9055719026 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.11D-06 NBF= 716 + NBsUse= 712 1.00D-06 EigRej= 9.83D-07 NBFU= 712 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999638 0.025027 0.007191 0.006835 Ang= 3.09 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37361523. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3505. + Iteration 1 A*A^-1 deviation from orthogonality is 5.49D-15 for 3502 1010. + Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3516. + Iteration 1 A^-1*A deviation from orthogonality is 1.33D-14 for 1793 1724. + Error on total polarization charges = 0.06570 + SCF Done: E(RwB97XD) = -8316.24669741 A.U. after 19 cycles + NFock= 19 Conv=0.71D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.45 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000108175 -0.000376606 -0.000205168 + 2 6 0.000142013 -0.000130604 0.000334824 + 3 6 -0.000823746 -0.000268375 -0.000328850 + 4 6 -0.000341114 -0.001576773 0.001614598 + 5 6 -0.004357968 0.002551435 -0.002842716 + 6 6 0.000208738 -0.001275780 0.000424611 + 7 1 0.000000565 -0.000071614 0.000154056 + 8 1 -0.000084774 -0.000047603 0.000085441 + 9 1 -0.000038815 -0.000051154 0.000212367 + 10 1 -0.000792429 0.000113607 -0.000210196 + 11 53 0.005148951 0.000214405 0.005947646 + 12 6 0.002397118 0.000507007 -0.003060008 + 13 8 -0.005520777 -0.001480208 0.001980838 + 14 8 -0.002553961 -0.000099127 0.001249172 + 15 6 0.013769436 -0.000678348 -0.009422294 + 16 6 -0.008729225 -0.003532918 -0.009597364 + 17 6 -0.001372675 0.001497274 0.000462402 + 18 6 0.001026711 -0.001233861 -0.000493478 + 19 6 0.001174511 0.000585115 0.000725998 + 20 6 0.000265556 0.000146772 0.000067519 + 21 1 -0.000254674 -0.000023171 0.000192000 + 22 6 -0.000244551 -0.000092434 -0.000010863 + 23 1 -0.000285424 0.000413777 -0.000176504 + 24 6 0.000994774 0.000331636 0.000015437 + 25 1 0.000306605 0.000192924 -0.000000305 + 26 1 0.000271206 -0.000134910 -0.000060952 + 27 1 0.000180979 0.000064130 0.000013993 + 28 6 -0.001169278 -0.000665431 -0.000174402 + 29 6 0.003140727 0.000186998 -0.000701351 + 30 6 0.000124094 0.001109840 -0.000061564 + 31 6 0.000093370 0.000218030 0.000164917 + 32 6 0.000242161 -0.000253542 -0.000227858 + 33 6 -0.000342875 0.000217600 0.000071652 + 34 1 0.000027767 -0.000210189 -0.000043886 + 35 1 0.000197748 0.000401559 0.000134556 + 36 1 -0.000175118 0.000094839 0.000032189 + 37 1 -0.000133637 0.000140178 -0.000050095 + 38 16 -0.002041441 0.002915885 0.013732654 + 39 6 -0.000051642 0.000107711 0.000199031 + 40 1 -0.000109681 0.000086739 -0.000066023 + 41 1 -0.000150242 0.000092382 -0.000021543 + 42 1 -0.000030810 0.000012805 -0.000060481 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013769436 RMS 0.002599131 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021253868 RMS 0.003027830 + Search for a local minimum. + Step number 3 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 3 + ITU= 0 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00706 -0.00001 0.00331 0.00539 0.00994 + Eigenvalues --- 0.01588 0.01681 0.01693 0.01731 0.01758 + Eigenvalues --- 0.01760 0.01819 0.01832 0.01856 0.02101 + Eigenvalues --- 0.02180 0.02306 0.02329 0.02368 0.02420 + Eigenvalues --- 0.02458 0.02529 0.02548 0.02586 0.02625 + Eigenvalues --- 0.02709 0.02783 0.02868 0.02872 0.02912 + Eigenvalues --- 0.02932 0.02958 0.03438 0.04036 0.05558 + Eigenvalues --- 0.05751 0.07706 0.09338 0.10535 0.10696 + Eigenvalues --- 0.11141 0.11156 0.11170 0.11389 0.11580 + Eigenvalues --- 0.11789 0.12054 0.12208 0.12223 0.12229 + Eigenvalues --- 0.12470 0.12562 0.12580 0.12630 0.12897 + Eigenvalues --- 0.14500 0.14575 0.14693 0.15843 0.17172 + Eigenvalues --- 0.18239 0.18662 0.18716 0.19025 0.19244 + Eigenvalues --- 0.19300 0.19485 0.19545 0.19968 0.20100 + Eigenvalues --- 0.20533 0.21575 0.21956 0.24639 0.25086 + Eigenvalues --- 0.26294 0.27273 0.28358 0.28645 0.29214 + Eigenvalues --- 0.32552 0.32990 0.33630 0.34186 0.34667 + Eigenvalues --- 0.35510 0.35831 0.36029 0.36079 0.36105 + Eigenvalues --- 0.36156 0.36164 0.36245 0.36268 0.36291 + Eigenvalues --- 0.36347 0.36460 0.36513 0.37325 0.40044 + Eigenvalues --- 0.42269 0.42294 0.42513 0.42572 0.42619 + Eigenvalues --- 0.47056 0.47369 0.47623 0.47785 0.47986 + Eigenvalues --- 0.48194 0.48704 0.51579 0.51637 0.51714 + Eigenvalues --- 0.55284 0.57119 0.78902 1.01333 1.75356 + RFO step: Lambda=-1.69840325D-02 EMin=-7.06416852D-03 + Quartic linear search produced a step of 0.78832. + Maximum step size ( 0.084) exceeded in Quadratic search. + -- Step size scaled by 0.136 + Iteration 1 RMS(Cart)= 0.08061157 RMS(Int)= 0.00114880 + Iteration 2 RMS(Cart)= 0.00438666 RMS(Int)= 0.00004444 + Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00004441 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004441 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62858 -0.00180 0.00026 -0.00050 -0.00024 2.62834 + R2 2.62881 -0.00042 -0.00003 -0.00032 -0.00035 2.62846 + R3 2.04898 0.00013 0.00017 0.00011 0.00028 2.04925 + R4 2.62544 -0.00081 0.00086 -0.00015 0.00071 2.62614 + R5 2.04917 0.00012 0.00023 0.00012 0.00035 2.04952 + R6 2.63351 0.00131 0.00001 0.00126 0.00128 2.63479 + R7 2.04838 0.00008 0.00020 -0.00005 0.00015 2.04853 + R8 2.62391 0.00908 0.00039 0.00289 0.00329 2.62720 + R9 2.88228 0.00331 0.00304 0.00532 0.00837 2.89064 + R10 2.61637 0.00152 0.00022 0.00218 0.00240 2.61877 + R11 4.03329 0.00420 0.00299 -0.00127 0.00172 4.03501 + R12 2.04739 -0.00072 0.00090 0.00003 0.00093 2.04832 + R13 3.99202 0.00581 0.00149 0.04122 0.04271 4.03473 + R14 2.39308 -0.00429 -0.00481 -0.00727 -0.01208 2.38099 + R15 2.33423 0.00280 0.00375 0.00460 0.00835 2.34258 + R16 2.54271 0.00123 0.00407 0.00149 0.00556 2.54827 + R17 2.82961 0.00207 0.00307 0.00460 0.00767 2.83729 + R18 3.37971 0.01282 0.01840 0.02082 0.03922 3.41894 + R19 2.64300 0.00043 0.00118 0.00045 0.00163 2.64463 + R20 2.64074 0.00011 0.00044 0.00033 0.00077 2.64152 + R21 2.62541 0.00085 0.00006 0.00061 0.00067 2.62608 + R22 2.04924 0.00015 0.00006 0.00019 0.00024 2.04948 + R23 2.62816 0.00091 0.00091 0.00036 0.00127 2.62943 + R24 2.04934 -0.00016 -0.00006 -0.00024 -0.00031 2.04903 + R25 2.63119 -0.00022 0.00057 -0.00018 0.00039 2.63158 + R26 2.04950 0.00032 0.00018 0.00034 0.00052 2.05002 + R27 2.62728 0.00045 -0.00053 0.00051 -0.00002 2.62726 + R28 2.04961 0.00025 0.00021 0.00030 0.00050 2.05011 + R29 2.04960 0.00018 0.00011 0.00014 0.00025 2.04985 + R30 2.63423 0.00011 0.00104 -0.00025 0.00079 2.63501 + R31 2.62263 0.00051 -0.00020 0.00057 0.00037 2.62300 + R32 2.05000 -0.00003 0.00024 -0.00001 0.00023 2.05023 + R33 2.63189 -0.00023 -0.00041 0.00061 0.00020 2.63209 + R34 3.36939 -0.00055 0.00028 -0.00224 -0.00197 3.36743 + R35 2.62506 0.00040 0.00106 -0.00036 0.00070 2.62575 + R36 2.04953 -0.00024 0.00022 -0.00027 -0.00006 2.04947 + R37 2.63680 -0.00021 -0.00099 0.00045 -0.00054 2.63626 + R38 2.05152 0.00013 0.00012 0.00018 0.00030 2.05182 + R39 2.64121 -0.00043 0.00047 -0.00050 -0.00003 2.64117 + R40 2.84177 0.00044 0.00053 0.00028 0.00081 2.84258 + R41 2.05139 0.00015 0.00023 0.00010 0.00033 2.05172 + R42 2.06579 0.00004 0.00011 0.00003 0.00014 2.06592 + R43 2.06928 0.00007 0.00008 0.00006 0.00014 2.06942 + R44 2.06354 0.00006 0.00012 0.00006 0.00018 2.06371 + A1 2.09710 0.00018 -0.00146 -0.00102 -0.00248 2.09462 + A2 2.10212 -0.00021 -0.00004 0.00073 0.00069 2.10281 + A3 2.08396 0.00003 0.00150 0.00029 0.00179 2.08575 + A4 2.09573 -0.00027 0.00041 -0.00113 -0.00072 2.09501 + A5 2.09376 0.00019 -0.00038 0.00099 0.00061 2.09437 + A6 2.09366 0.00009 -0.00004 0.00015 0.00011 2.09377 + A7 2.11046 0.00255 0.00049 0.00328 0.00377 2.11423 + A8 2.11105 -0.00148 -0.00051 -0.00057 -0.00108 2.10997 + A9 2.06167 -0.00107 0.00002 -0.00271 -0.00269 2.05898 + A10 2.04983 -0.00150 -0.00069 -0.00165 -0.00234 2.04749 + A11 2.11089 -0.01133 -0.00008 -0.00667 -0.00675 2.10414 + A12 2.12245 0.01283 0.00078 0.00831 0.00908 2.13153 + A13 2.14663 -0.00435 -0.00035 -0.00284 -0.00321 2.14342 + A14 2.06175 0.01478 0.01614 0.01357 0.02969 2.09145 + A15 2.07449 -0.01042 -0.01562 -0.01067 -0.02632 2.04817 + A16 2.06603 0.00337 0.00144 0.00350 0.00494 2.07097 + A17 2.10137 -0.00127 0.00188 -0.00014 0.00174 2.10311 + A18 2.11577 -0.00210 -0.00333 -0.00335 -0.00668 2.10909 + A19 1.76871 0.02125 0.05182 0.01273 0.06455 1.83326 + A20 1.99551 0.00683 0.00152 0.00406 0.00558 2.00109 + A21 2.06624 -0.00398 -0.00480 -0.00764 -0.01244 2.05380 + A22 2.22129 -0.00288 0.00325 0.00360 0.00685 2.22813 + A23 2.21379 -0.00718 -0.04129 -0.04733 -0.08862 2.12517 + A24 2.04306 -0.00326 -0.00535 -0.01441 -0.01981 2.02325 + A25 2.32054 0.01080 0.00805 0.03297 0.04099 2.36153 + A26 1.91817 -0.00742 -0.00217 -0.01831 -0.02054 1.89763 + A27 2.11907 0.00023 0.00302 0.00057 0.00359 2.12266 + A28 2.08746 0.00163 0.00099 0.00275 0.00374 2.09120 + A29 2.07662 -0.00186 -0.00401 -0.00333 -0.00734 2.06929 + A30 2.10101 0.00140 0.00236 0.00239 0.00475 2.10576 + A31 2.09081 -0.00091 -0.00181 -0.00106 -0.00287 2.08794 + A32 2.09122 -0.00049 -0.00054 -0.00133 -0.00187 2.08935 + A33 2.10373 0.00091 0.00258 0.00174 0.00432 2.10805 + A34 2.08311 -0.00090 -0.00178 -0.00189 -0.00367 2.07944 + A35 2.09628 -0.00001 -0.00079 0.00016 -0.00064 2.09564 + A36 2.09883 -0.00003 0.00018 0.00005 0.00023 2.09906 + A37 2.08834 0.00018 0.00012 0.00002 0.00014 2.08847 + A38 2.09602 -0.00015 -0.00030 -0.00007 -0.00037 2.09565 + A39 2.09632 0.00036 0.00001 0.00068 0.00069 2.09701 + A40 2.08911 -0.00000 0.00011 -0.00014 -0.00003 2.08908 + A41 2.09773 -0.00036 -0.00013 -0.00054 -0.00066 2.09707 + A42 2.08969 -0.00078 -0.00114 -0.00152 -0.00267 2.08702 + A43 2.09655 0.00031 0.00051 0.00067 0.00118 2.09773 + A44 2.09694 0.00047 0.00063 0.00085 0.00148 2.09842 + A45 2.09164 0.00078 0.00189 0.00109 0.00298 2.09462 + A46 2.09632 -0.00054 -0.00101 -0.00092 -0.00194 2.09438 + A47 2.09483 -0.00024 -0.00090 -0.00017 -0.00106 2.09377 + A48 2.08989 -0.00122 -0.00294 -0.00195 -0.00489 2.08500 + A49 2.10335 0.00084 0.00222 0.00239 0.00460 2.10795 + A50 2.08866 0.00036 0.00050 -0.00032 0.00018 2.08883 + A51 2.09160 0.00070 0.00151 0.00153 0.00303 2.09464 + A52 2.09754 -0.00049 -0.00080 -0.00137 -0.00218 2.09536 + A53 2.09353 -0.00020 -0.00073 -0.00005 -0.00078 2.09275 + A54 2.11462 0.00012 0.00072 -0.00043 0.00028 2.11490 + A55 2.08076 0.00009 -0.00098 0.00087 -0.00011 2.08065 + A56 2.08749 -0.00021 0.00018 -0.00038 -0.00020 2.08729 + A57 2.06379 -0.00035 -0.00136 -0.00028 -0.00164 2.06214 + A58 2.10356 0.00031 0.00069 0.00035 0.00104 2.10460 + A59 2.11578 0.00004 0.00068 -0.00009 0.00060 2.11638 + A60 2.11400 -0.00003 0.00021 0.00002 0.00023 2.11422 + A61 2.08290 0.00016 -0.00010 0.00025 0.00015 2.08305 + A62 2.08629 -0.00012 -0.00011 -0.00027 -0.00038 2.08591 + A63 1.86560 -0.00146 -0.00315 0.00243 -0.00072 1.86488 + A64 1.93606 0.00016 -0.00001 0.00039 0.00038 1.93644 + A65 1.93080 0.00023 0.00094 0.00029 0.00123 1.93203 + A66 1.94377 -0.00006 0.00019 -0.00032 -0.00013 1.94364 + A67 1.87463 -0.00014 -0.00010 -0.00013 -0.00024 1.87439 + A68 1.89365 -0.00012 -0.00069 -0.00019 -0.00088 1.89277 + A69 1.88260 -0.00009 -0.00037 -0.00005 -0.00042 1.88217 + D1 0.01803 0.00029 0.00197 -0.00166 0.00032 0.01835 + D2 -3.13240 0.00006 0.00070 -0.00071 0.00002 -3.13239 + D3 -3.12785 0.00022 0.00107 -0.00095 0.00010 -3.12774 + D4 0.00490 -0.00001 -0.00019 0.00000 -0.00020 0.00470 + D5 0.00087 0.00008 0.00106 -0.00092 0.00011 0.00098 + D6 3.13636 0.00003 -0.00152 0.00144 -0.00016 3.13620 + D7 -3.13648 0.00015 0.00195 -0.00163 0.00033 -3.13616 + D8 -0.00099 0.00010 -0.00063 0.00073 0.00006 -0.00093 + D9 -0.00980 -0.00010 -0.00127 0.00149 0.00024 -0.00956 + D10 3.12759 -0.00032 -0.00172 0.00143 -0.00030 3.12728 + D11 3.14063 0.00013 -0.00001 0.00053 0.00055 3.14118 + D12 -0.00517 -0.00008 -0.00045 0.00047 0.00000 -0.00516 + D13 -0.01682 -0.00038 -0.00241 0.00124 -0.00121 -0.01804 + D14 3.11832 -0.00056 -0.00048 -0.00216 -0.00269 3.11563 + D15 3.12886 -0.00017 -0.00198 0.00130 -0.00069 3.12817 + D16 -0.01918 -0.00035 -0.00004 -0.00210 -0.00217 -0.02135 + D17 0.03698 0.00061 0.00564 -0.00410 0.00156 0.03854 + D18 -3.07747 0.00003 -0.00023 -0.00650 -0.00691 -3.08438 + D19 -3.09811 0.00089 0.00370 -0.00061 0.00312 -3.09499 + D20 0.07062 0.00030 -0.00218 -0.00301 -0.00535 0.06527 + D21 -2.99275 0.00153 0.01551 -0.00120 0.01432 -2.97842 + D22 0.13186 0.00025 0.01410 -0.00062 0.01349 0.14535 + D23 0.14213 0.00128 0.01752 -0.00478 0.01272 0.15485 + D24 -3.01645 0.00001 0.01611 -0.00420 0.01190 -3.00455 + D25 -0.02924 -0.00052 -0.00502 0.00389 -0.00111 -0.03036 + D26 3.11850 -0.00048 -0.00242 0.00149 -0.00088 3.11762 + D27 3.08502 0.00044 0.00151 0.00666 0.00798 3.09300 + D28 -0.05042 0.00049 0.00411 0.00427 0.00822 -0.04220 + D29 2.90864 0.00070 -0.03857 0.03721 -0.00135 2.90729 + D30 -0.20696 0.00006 -0.04448 0.03481 -0.00968 -0.21664 + D31 -0.89107 -0.00713 0.13038 -0.07525 0.05513 -0.83593 + D32 3.08499 -0.00059 0.01316 0.00261 0.01591 3.10091 + D33 0.00742 -0.00302 0.00263 -0.00221 0.00028 0.00771 + D34 2.21772 -0.00122 -0.00086 -0.00570 -0.00636 2.21136 + D35 -0.91596 -0.00118 -0.00044 -0.00488 -0.00512 -0.92107 + D36 -0.97369 0.00130 0.00782 -0.00009 0.00753 -0.96616 + D37 2.17582 0.00134 0.00824 0.00072 0.00877 2.18459 + D38 -0.57997 -0.00161 -0.10222 0.03902 -0.06303 -0.64300 + D39 2.62226 -0.00397 -0.11205 0.03450 -0.07771 2.54455 + D40 -3.11318 0.00009 0.00240 -0.00051 0.00189 -3.11129 + D41 0.00938 0.00012 0.00319 -0.00012 0.00307 0.01245 + D42 0.02055 0.00006 0.00200 -0.00129 0.00071 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40 H 7.282468 8.662577 9.022984 9.787353 10.387739 + 41 H 7.532928 8.759644 8.856988 10.014853 10.157701 + 42 H 7.140307 8.383024 8.538385 9.602405 9.841137 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863803 0.000000 + 23 H 4.284966 2.150300 0.000000 + 24 C 3.392920 1.390288 3.393346 0.000000 + 25 H 2.464028 3.389779 4.945609 2.151763 0.000000 + 26 H 4.948619 1.084873 2.472198 2.150611 4.289988 + 27 H 4.287893 2.151315 4.290723 1.084736 2.481676 + 28 C 3.847504 6.867822 6.050746 6.935332 6.297288 + 29 C 3.913776 6.491094 5.479860 6.712051 6.337989 + 30 C 5.242799 7.599861 6.388499 7.918112 7.623749 + 31 C 6.250198 8.837829 7.605632 9.118293 8.685882 + 32 C 6.234798 9.130335 8.030983 9.301645 8.682091 + 33 C 5.144142 8.214941 7.316847 8.281327 7.556791 + 34 H 3.086721 6.269942 5.705073 6.215712 5.466824 + 35 H 5.672852 7.627081 6.322251 8.042198 7.929449 + 36 H 7.260189 9.709475 8.378933 10.046833 9.673808 + 37 H 5.493009 8.679800 7.910789 8.656375 7.796348 + 38 S 2.929819 4.934929 4.072728 5.201628 5.102918 + 39 C 7.618478 10.580069 9.455083 10.736168 10.041106 + 40 H 8.350521 11.060388 9.758286 11.335290 10.802787 + 41 H 8.032585 11.183302 10.164641 11.251903 10.410130 + 42 H 7.762813 10.780463 9.725415 10.891544 10.134822 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.481390 0.000000 + 28 C 7.848269 7.952686 0.000000 + 29 C 7.414523 7.757689 1.394390 0.000000 + 30 C 8.458118 8.964403 2.407243 1.392844 0.000000 + 31 C 9.713565 10.165699 2.773898 2.409739 1.389489 + 32 C 10.058278 10.333977 2.426166 2.808395 2.425627 + 33 C 9.184023 9.288756 1.388033 2.409808 2.774257 + 34 H 7.282776 7.198051 1.084937 2.152718 3.392149 + 35 H 8.410060 9.074961 3.392416 2.151592 1.084535 + 36 H 10.545396 11.095309 3.859621 3.388547 2.140608 + 37 H 9.663687 9.624546 2.140735 3.389703 3.859946 + 38 S 5.838682 6.238893 2.768140 1.781966 2.751994 + 39 C 11.505921 11.760289 3.808767 4.312578 3.802836 + 40 H 11.933274 12.384306 4.509227 4.807213 4.079220 + 41 H 12.139570 12.251590 4.365495 4.813689 4.228474 + 42 H 11.716285 11.896882 4.032138 4.820987 4.570416 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.395046 0.000000 + 33 C 2.395716 1.397649 0.000000 + 34 H 3.858824 3.405838 2.146630 0.000000 + 35 H 2.146986 3.403811 3.858556 4.291636 0.000000 + 36 H 1.085776 2.149673 3.383562 4.944553 2.460160 + 37 H 3.382558 2.151120 1.085723 2.462087 4.944210 + 38 S 4.048524 4.590025 4.058513 2.909900 2.884518 + 39 C 2.518795 1.504230 2.529436 4.675095 4.664768 + 40 H 2.735035 2.152637 3.337176 5.433006 4.784583 + 41 H 2.943234 2.150883 3.144227 5.222889 5.019544 + 42 H 3.412767 2.156876 2.652607 4.712659 5.516933 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.285263 0.000000 + 38 S 4.892513 4.908856 0.000000 + 39 C 2.719390 2.734430 6.094200 0.000000 + 40 H 2.585633 3.636397 6.560282 1.093240 0.000000 + 41 H 2.976086 3.318144 6.559356 1.095090 1.763579 + 42 H 3.755298 2.417592 6.578047 1.092070 1.772959 + 41 42 + 41 H 0.000000 + 42 H 1.767662 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.775624 -2.668129 2.216441 + 2 6 0 -2.136325 -2.656618 2.504261 + 3 6 0 -3.033685 -2.099794 1.600967 + 4 6 0 -2.595012 -1.535734 0.403722 + 5 6 0 -1.225714 -1.534224 0.163261 + 6 6 0 -0.309786 -2.102654 1.034116 + 7 1 0 -0.070347 -3.112206 2.910229 + 8 1 0 -2.498405 -3.089980 3.430202 + 9 1 0 -4.098307 -2.095206 1.805153 + 10 1 0 0.749476 -2.102825 0.804208 + 11 53 0 -0.457100 -0.597772 -1.595012 + 12 6 0 -3.597225 -0.956840 -0.596438 + 13 8 0 -3.104729 -0.645537 -1.713602 + 14 8 0 -4.780356 -0.864693 -0.238085 + 15 6 0 1.646816 -0.443486 -1.265866 + 16 6 0 2.151332 0.037221 -0.111394 + 17 6 0 3.648551 0.037315 0.000955 + 18 6 0 4.359541 1.196869 0.330304 + 19 6 0 4.363486 -1.140025 -0.237095 + 20 6 0 5.747683 1.182747 0.393753 + 21 1 0 3.822066 2.119227 0.521622 + 22 6 0 5.752897 -1.156570 -0.163954 + 23 1 0 3.820887 -2.049064 -0.471495 + 24 6 0 6.449569 0.005163 0.148975 + 25 1 0 6.283359 2.094703 0.635064 + 26 1 0 6.289696 -2.081545 -0.346215 + 27 1 0 7.532690 -0.006407 0.207017 + 28 6 0 0.030696 2.631114 0.113241 + 29 6 0 -0.021300 1.565817 1.011440 + 30 6 0 -1.227682 1.251941 1.632842 + 31 6 0 -2.373676 1.978086 1.332693 + 32 6 0 -2.346237 3.019906 0.405324 + 33 6 0 -1.124359 3.336495 -0.194849 + 34 1 0 0.968390 2.890588 -0.366853 + 35 1 0 -1.280289 0.421990 2.328996 + 36 1 0 -3.311040 1.710362 1.810794 + 37 1 0 -1.076388 4.147770 -0.914799 + 38 16 0 1.452616 0.659327 1.437175 + 39 6 0 -3.598562 3.786073 0.077635 + 40 1 0 -4.450307 3.110921 -0.040154 + 41 1 0 -3.845164 4.486937 0.882122 + 42 1 0 -3.483488 4.361190 -0.843568 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2592049 0.1160379 0.1048176 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3391.8532214733 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3391.8161319314 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3391.8107887097 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.09D-06 NBF= 716 + NBsUse= 712 1.00D-06 EigRej= 9.84D-07 NBFU= 712 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999916 0.011205 0.003241 0.005662 Ang= 1.49 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37488675. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3526. + Iteration 1 A*A^-1 deviation from orthogonality is 6.29D-15 for 3508 89. + Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3526. + Iteration 1 A^-1*A deviation from orthogonality is 7.82D-14 for 2448 2405. + Error on total polarization charges = 0.06534 + SCF Done: E(RwB97XD) = -8316.24975098 A.U. after 17 cycles + NFock= 17 Conv=0.75D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.35 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000231375 -0.000361725 -0.000186768 + 2 6 0.000180020 0.000017684 0.000060151 + 3 6 -0.000120231 -0.000385932 -0.000193571 + 4 6 -0.000298406 -0.000194878 0.000167819 + 5 6 -0.000731310 0.000577465 -0.001474794 + 6 6 -0.000101453 -0.001450605 0.000303605 + 7 1 -0.000004119 0.000018960 0.000029801 + 8 1 -0.000065691 -0.000006060 -0.000009861 + 9 1 0.000029496 0.000072082 -0.000025525 + 10 1 -0.001193921 -0.000788755 0.000350090 + 11 53 -0.000605466 -0.000681935 0.000300740 + 12 6 -0.000255062 -0.000691300 0.000545361 + 13 8 -0.002149030 0.000082388 -0.000154760 + 14 8 -0.000145614 0.000280961 0.000015735 + 15 6 0.004776762 0.001298331 0.001367868 + 16 6 0.000121433 -0.000193409 -0.004005786 + 17 6 -0.000017012 0.000471913 0.000072540 + 18 6 0.000311949 -0.000281747 -0.000620998 + 19 6 0.000163172 0.000205851 0.000229859 + 20 6 -0.000240413 0.000042203 0.000011603 + 21 1 -0.000059709 -0.000010985 0.000207683 + 22 6 -0.000156464 -0.000039543 0.000020449 + 23 1 -0.000167263 0.000003323 -0.000166357 + 24 6 0.000356522 0.000109167 -0.000031684 + 25 1 0.000068534 0.000080712 -0.000005950 + 26 1 0.000040593 -0.000032276 -0.000037865 + 27 1 0.000034775 0.000038855 0.000017922 + 28 6 -0.000430655 -0.000491315 -0.000529402 + 29 6 0.001567529 0.001108825 -0.001273553 + 30 6 0.000277481 0.000335107 0.000384624 + 31 6 0.000162914 -0.000211335 0.000077863 + 32 6 0.000145986 -0.000000572 -0.000231912 + 33 6 -0.000286159 0.000073211 0.000140291 + 34 1 -0.000082135 -0.000111870 -0.000103891 + 35 1 0.000016157 0.000093062 0.000107185 + 36 1 -0.000059925 0.000056260 0.000064552 + 37 1 -0.000012085 0.000010315 -0.000002890 + 38 16 -0.000822748 0.000836053 0.004515022 + 39 6 0.000004884 0.000057837 0.000098185 + 40 1 -0.000040097 0.000066143 -0.000010728 + 41 1 -0.000033469 0.000018364 -0.000004721 + 42 1 0.000051606 -0.000020826 -0.000017931 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004776762 RMS 0.000829742 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.016114129 RMS 0.001989839 + Search for a local minimum. + Step number 4 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 4 + DE= -3.05D-03 DEPred=-3.85D-03 R= 7.94D-01 + TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 1.4142D-01 6.2535D-01 + Trust test= 7.94D-01 RLast= 2.08D-01 DXMaxT set to 1.41D-01 + ITU= 1 0 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00507 -0.00001 0.00331 0.00538 0.01023 + Eigenvalues --- 0.01610 0.01680 0.01701 0.01731 0.01758 + Eigenvalues --- 0.01760 0.01820 0.01831 0.01856 0.02101 + Eigenvalues --- 0.02188 0.02306 0.02339 0.02369 0.02420 + Eigenvalues --- 0.02461 0.02530 0.02548 0.02586 0.02627 + Eigenvalues --- 0.02708 0.02787 0.02871 0.02873 0.02912 + Eigenvalues --- 0.02933 0.02958 0.03436 0.05557 0.05606 + Eigenvalues --- 0.05752 0.08107 0.09375 0.10533 0.10697 + Eigenvalues --- 0.11141 0.11169 0.11171 0.11387 0.11584 + Eigenvalues --- 0.11783 0.12101 0.12210 0.12221 0.12230 + Eigenvalues --- 0.12445 0.12492 0.12581 0.12641 0.14161 + Eigenvalues --- 0.14501 0.14576 0.15425 0.17157 0.17576 + Eigenvalues --- 0.18320 0.18703 0.18817 0.19198 0.19245 + Eigenvalues --- 0.19476 0.19490 0.19546 0.19959 0.20104 + Eigenvalues --- 0.20719 0.21410 0.21940 0.24355 0.25091 + Eigenvalues --- 0.26155 0.26982 0.27917 0.28642 0.29264 + Eigenvalues --- 0.32539 0.32956 0.33630 0.34186 0.34667 + Eigenvalues --- 0.34836 0.35825 0.36029 0.36078 0.36106 + Eigenvalues --- 0.36156 0.36163 0.36247 0.36267 0.36290 + Eigenvalues --- 0.36337 0.36454 0.36512 0.37146 0.40025 + Eigenvalues --- 0.42269 0.42290 0.42508 0.42576 0.42617 + Eigenvalues --- 0.46913 0.47369 0.47567 0.47784 0.47969 + Eigenvalues --- 0.48195 0.48268 0.51574 0.51640 0.51713 + Eigenvalues --- 0.55293 0.57174 0.79018 1.02729 1.73196 + RFO step: Lambda=-5.70274851D-03 EMin=-5.07242343D-03 + Quartic linear search produced a step of 0.21382. + Iteration 1 RMS(Cart)= 0.14840722 RMS(Int)= 0.00536952 + Iteration 2 RMS(Cart)= 0.04498734 RMS(Int)= 0.00027590 + Iteration 3 RMS(Cart)= 0.00054230 RMS(Int)= 0.00003999 + Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003999 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62834 -0.00117 -0.00005 -0.00127 -0.00133 2.62701 + R2 2.62846 -0.00024 -0.00007 -0.00087 -0.00094 2.62752 + R3 2.04925 0.00001 0.00006 0.00000 0.00006 2.04931 + R4 2.62614 -0.00072 0.00015 -0.00161 -0.00146 2.62468 + R5 2.04952 0.00002 0.00007 -0.00003 0.00005 2.04957 + R6 2.63479 0.00032 0.00027 0.00225 0.00252 2.63731 + R7 2.04853 -0.00004 0.00003 -0.00028 -0.00025 2.04828 + R8 2.62720 0.00406 0.00070 0.00542 0.00613 2.63332 + R9 2.89064 0.00136 0.00179 0.00717 0.00896 2.89960 + R10 2.61877 0.00119 0.00051 0.00473 0.00524 2.62402 + R11 4.03501 0.00263 0.00037 -0.00744 -0.00708 4.02794 + R12 2.04832 -0.00128 0.00020 -0.00112 -0.00093 2.04740 + R13 4.03473 0.00598 0.00913 0.09738 0.10652 4.14125 + R14 2.38099 -0.00062 -0.00258 -0.00797 -0.01055 2.37044 + R15 2.34258 0.00015 0.00178 0.00469 0.00647 2.34905 + R16 2.54827 0.00007 0.00119 -0.00375 -0.00256 2.54571 + R17 2.83729 0.00033 0.00164 0.00604 0.00768 2.84497 + R18 3.41894 0.00318 0.00839 0.02712 0.03550 3.45444 + R19 2.64463 -0.00012 0.00035 -0.00076 -0.00041 2.64422 + R20 2.64152 -0.00013 0.00017 -0.00015 0.00002 2.64153 + R21 2.62608 -0.00004 0.00014 0.00081 0.00095 2.62704 + R22 2.04948 0.00007 0.00005 0.00044 0.00049 2.04997 + R23 2.62943 0.00015 0.00027 -0.00022 0.00005 2.62948 + R24 2.04903 0.00012 -0.00007 -0.00012 -0.00018 2.04885 + R25 2.63158 0.00003 0.00008 -0.00041 -0.00032 2.63126 + R26 2.05002 0.00010 0.00011 0.00045 0.00056 2.05059 + R27 2.62726 0.00021 -0.00000 0.00132 0.00131 2.62857 + R28 2.05011 0.00006 0.00011 0.00035 0.00045 2.05057 + R29 2.04985 0.00004 0.00005 0.00010 0.00015 2.05000 + R30 2.63501 -0.00002 0.00017 -0.00169 -0.00152 2.63349 + R31 2.62300 0.00013 0.00008 0.00123 0.00130 2.62431 + R32 2.05023 -0.00006 0.00005 -0.00022 -0.00017 2.05007 + R33 2.63209 -0.00009 0.00004 0.00183 0.00188 2.63397 + R34 3.36743 -0.00036 -0.00042 -0.00454 -0.00496 3.36247 + R35 2.62575 -0.00007 0.00015 -0.00098 -0.00083 2.62493 + R36 2.04947 -0.00001 -0.00001 -0.00015 -0.00016 2.04932 + R37 2.63626 0.00009 -0.00012 0.00160 0.00148 2.63774 + R38 2.05182 0.00006 0.00006 0.00038 0.00044 2.05226 + R39 2.64117 -0.00025 -0.00001 -0.00124 -0.00125 2.63992 + R40 2.84258 0.00006 0.00017 -0.00015 0.00002 2.84261 + R41 2.05172 0.00001 0.00007 -0.00002 0.00005 2.05176 + R42 2.06592 -0.00001 0.00003 -0.00012 -0.00009 2.06583 + R43 2.06942 0.00002 0.00003 0.00007 0.00010 2.06952 + R44 2.06371 0.00000 0.00004 0.00001 0.00004 2.06376 + A1 2.09462 0.00022 -0.00053 -0.00098 -0.00153 2.09309 + A2 2.10281 -0.00012 0.00015 0.00186 0.00201 2.10482 + A3 2.08575 -0.00009 0.00038 -0.00087 -0.00048 2.08527 + A4 2.09501 -0.00023 -0.00015 -0.00319 -0.00337 2.09165 + A5 2.09437 0.00018 0.00013 0.00264 0.00277 2.09714 + A6 2.09377 0.00005 0.00002 0.00058 0.00062 2.09439 + A7 2.11423 0.00128 0.00081 0.00671 0.00751 2.12174 + A8 2.10997 -0.00059 -0.00023 0.00053 0.00031 2.11028 + A9 2.05898 -0.00069 -0.00058 -0.00725 -0.00782 2.05116 + A10 2.04749 -0.00036 -0.00050 -0.00197 -0.00248 2.04501 + A11 2.10414 -0.00526 -0.00144 -0.01448 -0.01593 2.08820 + A12 2.13153 0.00562 0.00194 0.01640 0.01833 2.14987 + A13 2.14342 -0.00255 -0.00069 -0.00718 -0.00789 2.13553 + A14 2.09145 0.00336 0.00635 0.01243 0.01875 2.11020 + A15 2.04817 -0.00080 -0.00563 -0.00508 -0.01073 2.03744 + A16 2.07097 0.00162 0.00106 0.00704 0.00808 2.07905 + A17 2.10311 -0.00125 0.00037 -0.00388 -0.00352 2.09959 + A18 2.10909 -0.00037 -0.00143 -0.00311 -0.00455 2.10454 + A19 1.83326 0.01611 0.01380 0.00022 0.01402 1.84728 + A20 2.00109 0.00312 0.00119 0.00505 0.00625 2.00734 + A21 2.05380 -0.00139 -0.00266 -0.00944 -0.01210 2.04170 + A22 2.22813 -0.00173 0.00146 0.00438 0.00585 2.23398 + A23 2.12517 0.01099 -0.01895 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5.255609 4.847230 4.058154 3.673101 4.177958 + 37 H 7.758617 7.959656 7.203289 6.099721 5.837365 + 38 S 4.640908 5.539567 5.708142 5.058904 4.026056 + 39 C 7.500382 7.215051 6.209919 5.392514 5.768399 + 40 H 7.253589 6.796656 5.668279 4.925070 5.540414 + 41 H 8.093049 7.756941 6.818230 6.158246 6.571975 + 42 H 8.248294 8.035781 6.993192 6.039914 6.325616 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.143190 0.000000 + 8 H 3.391390 2.487018 0.000000 + 9 H 3.858747 4.298204 2.488014 0.000000 + 10 H 1.083435 2.470659 4.289683 4.942117 0.000000 + 11 I 3.022334 5.161908 5.974153 5.213814 3.057167 + 12 C 3.859243 5.429217 4.681062 2.681612 4.727212 + 13 O 4.218198 6.080578 5.724663 3.903790 4.875657 + 14 O 4.808078 6.080657 4.827097 2.439285 5.764697 + 15 C 3.475013 5.250222 6.848060 6.792432 2.794753 + 16 C 3.641797 5.109850 6.844783 7.043274 2.895393 + 17 C 4.772209 5.867961 7.898211 8.386360 3.841536 + 18 C 5.999021 7.040916 9.012166 9.450898 5.133303 + 19 C 4.967232 5.772480 8.028902 8.784612 3.908905 + 20 C 7.129929 7.965739 10.089933 10.705092 6.186953 + 21 H 6.237614 7.404461 9.169911 9.410296 5.504360 + 22 C 6.285230 6.866031 9.218855 10.120448 5.214679 + 23 H 4.313734 5.068187 7.348168 8.165751 3.233734 + 24 C 7.258156 7.893770 10.187999 11.012924 6.226835 + 25 H 8.075692 8.911961 10.980538 11.547593 7.171671 + 26 H 6.703965 7.086598 9.509953 10.560989 5.622124 + 27 H 8.273991 8.792558 11.136430 12.049520 7.230248 + 28 C 5.098541 6.786599 7.511515 6.801128 5.060114 + 29 C 4.011287 5.504930 6.305439 5.915638 4.014021 + 30 C 3.773412 5.083377 5.373032 4.816661 4.131016 + 31 C 4.696419 6.074003 5.872269 4.748411 5.219428 + 32 C 5.649601 7.255552 7.146028 5.800142 6.060182 + 33 C 5.804589 7.547399 7.864979 6.740448 5.972955 + 34 H 5.633636 7.339790 8.319750 7.726913 5.401226 + 35 H 3.279274 4.219332 4.480043 4.310406 3.731461 + 36 H 4.960261 6.112445 5.474529 4.169704 5.653754 + 37 H 6.742530 8.561636 8.886456 7.639076 6.862646 + 38 S 3.772731 4.919347 6.368041 6.624459 3.356090 + 39 C 6.843039 8.427177 7.969572 6.270719 7.362470 + 40 H 6.696950 8.236012 7.507254 5.581920 7.346014 + 41 H 7.548148 8.968652 8.420495 6.810617 8.076666 + 42 H 7.463091 9.190794 8.848621 7.084868 7.904847 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.373062 0.000000 + 13 O 2.749265 1.254383 0.000000 + 14 O 4.599889 1.243064 2.244672 0.000000 + 15 C 2.191454 5.434374 4.936146 6.644984 0.000000 + 16 C 3.076255 5.984198 5.667798 7.115251 1.347132 + 17 C 4.468717 7.462717 7.134169 8.599408 2.396637 + 18 C 5.482819 8.450493 8.082185 9.548921 3.519787 + 19 C 5.086291 8.057963 7.767299 9.218175 2.973341 + 20 C 6.756150 9.784724 9.409336 10.896475 4.681840 + 21 H 5.465552 8.292162 7.905981 9.337361 3.779391 + 22 C 6.441657 9.449093 9.142868 10.608720 4.289831 + 23 H 4.725329 7.553465 7.313528 8.714208 2.814173 + 24 C 7.173833 10.238009 9.889820 11.382766 4.999858 + 25 H 7.581503 10.576598 10.179800 11.661870 5.582716 + 26 H 7.077042 10.015958 9.737068 11.176623 4.990461 + 27 H 8.237191 11.314324 10.961303 12.460816 6.054686 + 28 C 3.589662 5.244893 4.881897 6.069288 3.816272 + 29 C 3.356784 4.832837 4.752771 5.664950 3.499815 + 30 C 3.695468 4.078303 4.321638 4.702377 4.399636 + 31 C 4.174490 3.730486 3.978559 4.096616 5.339113 + 32 C 4.353869 4.228171 4.106884 4.616184 5.552945 + 33 C 4.071709 4.966391 4.568694 5.600508 4.864602 + 34 H 3.908260 6.080614 5.576780 6.987368 3.646959 + 35 H 4.077567 4.190695 4.678176 4.749048 4.671560 + 36 H 4.831106 3.570434 4.105636 3.618669 6.170814 + 37 H 4.676388 5.657846 5.091297 6.261946 5.428070 + 38 S 3.839961 5.918915 5.874662 6.860893 2.974445 + 39 C 5.434986 4.623738 4.500050 4.686380 6.875104 + 40 H 5.446894 3.972357 3.982293 3.821740 7.139244 + 41 H 6.388140 5.482953 5.501021 5.410732 7.698625 + 42 H 5.646757 5.142781 4.768510 5.282673 7.062733 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.505495 0.000000 + 18 C 2.535140 1.399261 0.000000 + 19 C 2.516534 1.397839 2.401941 0.000000 + 20 C 3.812635 2.425663 1.390167 2.775602 0.000000 + 21 H 2.742985 2.152483 1.084799 3.387714 2.144508 + 22 C 3.801907 2.426418 2.776973 1.391461 2.403663 + 23 H 2.702584 2.144492 3.383473 1.084204 3.859792 + 24 C 4.314247 2.809143 2.413103 2.412240 1.392403 + 25 H 4.678904 3.404423 2.145467 3.860690 1.085123 + 26 H 4.662476 3.404773 3.862034 2.146679 3.389917 + 27 H 5.399021 3.893958 3.396742 3.396721 2.153483 + 28 C 3.415656 4.553127 4.698882 5.844768 6.045262 + 29 C 2.889118 4.123767 4.506554 5.302145 5.870635 + 30 C 3.946577 5.252781 5.769412 6.287197 7.113267 + 31 C 5.091261 6.454949 6.917684 7.527546 8.282498 + 32 C 5.417468 6.750052 7.062692 7.928222 8.425738 + 33 C 4.688932 5.898900 6.056365 7.159865 7.388776 + 34 H 3.209550 4.094866 4.028942 5.439769 5.315611 + 35 H 4.153788 5.383611 6.016792 6.256021 7.300683 + 36 H 5.968187 7.346079 7.878040 8.339370 9.233256 + 37 H 5.349065 6.458401 6.488201 7.741608 7.760455 + 38 S 1.828009 2.690555 3.146610 3.801612 4.435871 + 39 C 6.861527 8.206671 8.498862 9.377868 9.852666 + 40 H 7.251496 8.672819 9.113481 9.751195 10.491092 + 41 H 7.537364 8.822687 9.010817 10.036963 10.335816 + 42 H 7.150638 8.452923 8.679307 9.647143 10.007347 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.861746 0.000000 + 23 H 4.282437 2.150623 0.000000 + 24 C 3.392662 1.390982 3.394719 0.000000 + 25 H 2.462892 3.389332 4.944881 2.151788 0.000000 + 26 H 4.946818 1.085113 2.472386 2.151101 4.290167 + 27 H 4.287940 2.152833 4.292591 1.084815 2.482545 + 28 C 3.992848 6.975377 6.115034 7.066133 6.447774 + 29 C 3.997885 6.501742 5.457492 6.748087 6.408341 + 30 C 5.325732 7.538771 6.272549 7.904091 7.683917 + 31 C 6.371526 8.798458 7.492698 9.137828 8.795272 + 32 C 6.390265 9.164948 7.989281 9.390309 8.845432 + 33 C 5.312897 8.319775 7.356978 8.424888 7.743844 + 34 H 3.245009 6.453942 5.855416 6.407321 5.642024 + 35 H 5.715670 7.497253 6.143061 7.962492 7.935398 + 36 H 7.374992 9.629541 8.218186 10.035711 9.771522 + 37 H 5.681208 8.838555 7.999346 8.851910 8.024486 + 38 S 2.923380 4.921079 4.070004 5.186710 5.086444 + 39 C 7.788827 10.622121 9.408858 10.840746 10.231555 + 40 H 8.491387 11.051352 9.663462 11.391133 10.952371 + 41 H 8.235759 11.243012 10.124224 11.383502 10.641836 + 42 H 7.935448 10.860289 9.719176 11.027510 10.341094 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.483009 0.000000 + 28 C 7.948401 8.088639 0.000000 + 29 C 7.413901 7.795932 1.393584 0.000000 + 30 C 8.373261 8.953675 2.405791 1.393837 0.000000 + 31 C 9.645334 10.191987 2.774894 2.412166 1.389052 + 32 C 10.070825 10.433326 2.426779 2.810133 2.424743 + 33 C 9.276945 9.442985 1.388722 2.410203 2.772223 + 34 H 7.466544 7.392661 1.084849 2.151595 3.391026 + 35 H 8.251302 8.995384 3.390203 2.150828 1.084451 + 36 H 10.428501 11.090166 3.860859 3.391693 2.141917 + 37 H 9.815533 9.834889 2.141232 3.389805 3.857942 + 38 S 5.825059 6.222418 2.771238 1.779342 2.746417 + 39 C 11.523004 11.879207 3.808922 4.314362 3.802723 + 40 H 11.894059 12.451497 4.511243 4.813037 4.083898 + 41 H 12.171578 12.400966 4.364443 4.812290 4.224896 + 42 H 11.777364 12.049546 4.030688 4.821666 4.569822 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.395831 0.000000 + 33 C 2.395751 1.396985 0.000000 + 34 H 3.859718 3.406019 2.147102 0.000000 + 35 H 2.146538 3.403492 3.856612 4.289568 0.000000 + 36 H 1.086008 2.150241 3.383514 4.945685 2.462117 + 37 H 3.382511 2.150150 1.085747 2.462417 4.942325 + 38 S 4.044852 4.589210 4.060496 2.917067 2.873591 + 39 C 2.520091 1.504242 2.528301 4.674492 4.665809 + 40 H 2.738488 2.153558 3.337230 5.433471 4.793066 + 41 H 2.943503 2.150741 3.142249 5.222097 5.014194 + 42 H 3.413587 2.156047 2.650235 4.709814 5.518342 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.284943 0.000000 + 38 S 4.888227 4.912421 0.000000 + 39 C 2.720747 2.732211 6.093379 0.000000 + 40 H 2.589532 3.634215 6.561131 1.093191 0.000000 + 41 H 2.976364 3.316150 6.556671 1.095141 1.763557 + 42 H 3.756680 2.413320 6.577293 1.092093 1.773032 + 41 42 + 41 H 0.000000 + 42 H 1.767752 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.877075 -3.118052 1.825302 + 2 6 0 -2.238813 -3.152335 2.102826 + 3 6 0 -3.121010 -2.410600 1.327803 + 4 6 0 -2.675379 -1.621537 0.266430 + 5 6 0 -1.302543 -1.590186 0.029433 + 6 6 0 -0.401198 -2.330228 0.783118 + 7 1 0 -0.178399 -3.699520 2.416722 + 8 1 0 -2.613383 -3.760347 2.919124 + 9 1 0 -4.186582 -2.428817 1.525464 + 10 1 0 0.659004 -2.298118 0.562272 + 11 53 0 -0.486895 -0.378097 -1.522603 + 12 6 0 -3.692855 -0.854862 -0.588759 + 13 8 0 -3.233256 -0.365281 -1.648266 + 14 8 0 -4.861817 -0.808751 -0.168511 + 15 6 0 1.685354 -0.421371 -1.236359 + 16 6 0 2.199107 0.065316 -0.090079 + 17 6 0 3.699627 -0.019063 -0.001565 + 18 6 0 4.482315 1.113046 0.250744 + 19 6 0 4.346071 -1.243351 -0.194396 + 20 6 0 5.869353 1.026669 0.285796 + 21 1 0 4.001169 2.072670 0.406977 + 22 6 0 5.733912 -1.333281 -0.149965 + 23 1 0 3.749140 -2.130080 -0.375736 + 24 6 0 6.501669 -0.197876 0.087173 + 25 1 0 6.458555 1.919594 0.467505 + 26 1 0 6.214838 -2.294588 -0.298526 + 27 1 0 7.583800 -0.266050 0.121371 + 28 6 0 0.065058 2.714905 0.213588 + 29 6 0 0.087556 1.638653 1.098603 + 30 6 0 -1.090558 1.254944 1.737036 + 31 6 0 -2.279840 1.919541 1.466139 + 32 6 0 -2.322912 2.977672 0.556827 + 33 6 0 -1.130693 3.366458 -0.058825 + 34 1 0 0.977472 3.026977 -0.283411 + 35 1 0 -1.082746 0.421731 2.431103 + 36 1 0 -3.193344 1.597758 1.957442 + 37 1 0 -1.138456 4.190424 -0.765838 + 38 16 0 1.603743 0.788865 1.479518 + 39 6 0 -3.617026 3.688124 0.268262 + 40 1 0 -4.438222 2.975829 0.152761 + 41 1 0 -3.880651 4.361044 1.091071 + 42 1 0 -3.546781 4.285555 -0.643225 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2596035 0.1152104 0.1008647 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3368.2342602779 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3368.1985695266 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3368.1929559423 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.05D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.88D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999157 -0.040309 -0.003207 0.007131 Ang= -4.71 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 39117963. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3600. + Iteration 1 A*A^-1 deviation from orthogonality is 6.51D-15 for 1718 989. + Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3600. + Iteration 1 A^-1*A deviation from orthogonality is 4.94D-14 for 1504 1475. + Error on total polarization charges = 0.06452 + SCF Done: E(RwB97XD) = -8316.24886906 A.U. after 19 cycles + NFock= 19 Conv=0.79D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.52 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000424328 0.000368650 0.000014856 + 2 6 -0.000333197 0.000138511 -0.000075489 + 3 6 0.000326187 -0.000295138 0.000031982 + 4 6 0.000563067 0.000673101 -0.000417250 + 5 6 0.000286939 0.000062270 0.001994834 + 6 6 -0.000000480 0.000407464 0.000213539 + 7 1 -0.000015109 0.000021838 -0.000017318 + 8 1 0.000030701 -0.000001940 -0.000048363 + 9 1 0.000040781 -0.000040559 0.000035557 + 10 1 0.000596006 0.000374879 0.000549275 + 11 53 -0.002079660 -0.001684207 -0.003608482 + 12 6 -0.001512921 -0.001422832 0.003162447 + 13 8 0.000274183 0.001060064 -0.002320779 + 14 8 0.001399771 0.000651562 -0.001132152 + 15 6 -0.002087574 0.002138564 0.002590848 + 16 6 0.004526235 0.001330671 0.002347184 + 17 6 0.000878428 -0.000064853 -0.000139460 + 18 6 -0.000118557 0.000756767 -0.000133093 + 19 6 -0.000553382 -0.000216294 0.000189605 + 20 6 -0.000299684 -0.000059680 -0.000082413 + 21 1 0.000066436 -0.000015198 -0.000051931 + 22 6 0.000168003 0.000103730 -0.000083325 + 23 1 0.000080729 -0.000289804 -0.000022155 + 24 6 -0.000505219 -0.000258595 0.000029354 + 25 1 -0.000184764 -0.000080424 0.000014392 + 26 1 -0.000109896 0.000095831 0.000038649 + 27 1 -0.000086664 -0.000019505 -0.000005384 + 28 6 0.000482875 0.000589480 0.000182775 + 29 6 -0.001442692 0.000615447 0.000838715 + 30 6 -0.000080149 -0.000032270 0.000467582 + 31 6 0.000037236 0.000290578 0.000346408 + 32 6 -0.000009288 -0.000144399 0.000114420 + 33 6 0.000481997 -0.000074226 -0.000119409 + 34 1 0.000034826 0.000025195 -0.000083191 + 35 1 -0.000239009 -0.000501296 -0.000342615 + 36 1 0.000172422 0.000039359 -0.000021699 + 37 1 0.000058531 -0.000058368 0.000022901 + 38 16 -0.001466882 -0.004313326 -0.004404632 + 39 6 0.000112132 -0.000049897 -0.000121522 + 40 1 0.000057856 -0.000048630 0.000016416 + 41 1 0.000066621 -0.000059059 0.000006032 + 42 1 -0.000041163 -0.000013460 0.000022885 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004526235 RMS 0.001063213 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.013580477 RMS 0.001346894 + Search for a local minimum. + Step number 5 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 5 4 + DE= 8.82D-04 DEPred=-2.24D-03 R=-3.93D-01 + Trust test=-3.93D-01 RLast= 3.83D-01 DXMaxT set to 7.07D-02 + ITU= -1 1 0 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.02023 -0.00001 0.00348 0.00534 0.01019 + Eigenvalues --- 0.01661 0.01689 0.01720 0.01735 0.01759 + Eigenvalues --- 0.01763 0.01822 0.01853 0.01864 0.02102 + Eigenvalues --- 0.02187 0.02305 0.02339 0.02370 0.02420 + Eigenvalues --- 0.02495 0.02538 0.02548 0.02587 0.02662 + Eigenvalues --- 0.02710 0.02788 0.02872 0.02883 0.02913 + Eigenvalues --- 0.02948 0.02961 0.03428 0.05558 0.05751 + Eigenvalues --- 0.06008 0.07911 0.09609 0.10533 0.10697 + Eigenvalues --- 0.11138 0.11169 0.11175 0.11386 0.11584 + Eigenvalues --- 0.11774 0.12077 0.12207 0.12222 0.12230 + Eigenvalues --- 0.12338 0.12472 0.12579 0.12666 0.13314 + Eigenvalues --- 0.14501 0.14576 0.15564 0.17164 0.18075 + Eigenvalues --- 0.18421 0.18635 0.18796 0.19241 0.19273 + Eigenvalues --- 0.19484 0.19540 0.19796 0.19962 0.20096 + Eigenvalues --- 0.20854 0.21685 0.22843 0.24409 0.24924 + Eigenvalues --- 0.25967 0.26861 0.27990 0.28645 0.29173 + Eigenvalues --- 0.32330 0.32651 0.33104 0.33631 0.34186 + Eigenvalues --- 0.34668 0.35824 0.36030 0.36078 0.36106 + Eigenvalues --- 0.36156 0.36160 0.36247 0.36268 0.36294 + Eigenvalues --- 0.36312 0.36453 0.36510 0.36807 0.40053 + Eigenvalues --- 0.42063 0.42288 0.42347 0.42529 0.42593 + Eigenvalues --- 0.42630 0.47348 0.47441 0.47768 0.47791 + Eigenvalues --- 0.48025 0.48223 0.51577 0.51622 0.51711 + Eigenvalues --- 0.55258 0.56307 0.79028 1.02231 1.69203 + RFO step: Lambda=-2.17751601D-02 EMin=-2.02263841D-02 + I= 1 Eig= -2.02D-02 Dot1= -1.01D-03 + I= 1 Stepn= -1.77D-01 RXN= 1.77D-01 EDone=F + Mixed 1 eigenvectors in step. Raw Step.Grad= 1.01D-03. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.77D-01 in eigenvector direction(s). Step.Grad= -4.54D-05. + Quartic linear search produced a step of -0.65018. + Iteration 1 RMS(Cart)= 0.14994781 RMS(Int)= 0.00480519 + Iteration 2 RMS(Cart)= 0.02680658 RMS(Int)= 0.00009836 + Iteration 3 RMS(Cart)= 0.00023797 RMS(Int)= 0.00004235 + Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004235 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62701 0.00032 0.00086 -0.00027 0.00060 2.62761 + R2 2.62752 -0.00033 0.00061 -0.00021 0.00040 2.62792 + R3 2.04931 -0.00003 -0.00004 -0.00002 -0.00006 2.04926 + R4 2.62468 -0.00003 0.00095 -0.00021 0.00075 2.62543 + R5 2.04957 -0.00004 -0.00003 0.00001 -0.00002 2.04955 + R6 2.63731 0.00006 -0.00164 0.00029 -0.00135 2.63596 + R7 2.04828 -0.00003 0.00016 -0.00004 0.00012 2.04840 + R8 2.63332 -0.00128 -0.00398 0.00107 -0.00293 2.63040 + R9 2.89960 0.00018 -0.00583 0.00088 -0.00495 2.89466 + R10 2.62402 0.00021 -0.00341 0.00116 -0.00226 2.62176 + R11 4.02794 -0.00036 0.00460 0.00325 0.00785 4.03579 + R12 2.04740 0.00048 0.00060 -0.00043 0.00018 2.04757 + R13 4.14125 0.00017 -0.06925 0.00529 -0.06397 4.07728 + R14 2.37044 0.00250 0.00686 -0.00027 0.00659 2.37703 + R15 2.34905 -0.00171 -0.00421 0.00060 -0.00361 2.34544 + R16 2.54571 -0.00100 0.00167 -0.00197 -0.00031 2.54541 + R17 2.84497 -0.00067 -0.00500 -0.00050 -0.00550 2.83948 + R18 3.45444 -0.00355 -0.02308 0.00688 -0.01620 3.43824 + R19 2.64422 -0.00009 0.00027 0.00007 0.00034 2.64456 + R20 2.64153 -0.00012 -0.00001 -0.00020 -0.00022 2.64132 + R21 2.62704 -0.00065 -0.00062 -0.00047 -0.00109 2.62594 + R22 2.04997 -0.00005 -0.00032 0.00009 -0.00022 2.04975 + R23 2.62948 -0.00037 -0.00003 0.00033 0.00030 2.62978 + R24 2.04885 0.00021 0.00012 0.00033 0.00045 2.04929 + R25 2.63126 0.00010 0.00021 0.00043 0.00064 2.63190 + R26 2.05059 -0.00016 -0.00037 0.00009 -0.00028 2.05031 + R27 2.62857 -0.00027 -0.00085 -0.00013 -0.00098 2.62759 + R28 2.05057 -0.00014 -0.00029 0.00004 -0.00025 2.05032 + R29 2.05000 -0.00009 -0.00010 0.00001 -0.00009 2.04992 + R30 2.63349 -0.00002 0.00099 -0.00022 0.00077 2.63426 + R31 2.62431 -0.00064 -0.00085 -0.00008 -0.00093 2.62338 + R32 2.05007 0.00008 0.00011 0.00006 0.00017 2.05024 + R33 2.63397 0.00012 -0.00122 -0.00033 -0.00155 2.63242 + R34 3.36247 0.00026 0.00322 -0.00076 0.00246 3.36493 + R35 2.62493 -0.00029 0.00054 0.00067 0.00121 2.62614 + R36 2.04932 0.00014 0.00010 0.00018 0.00028 2.04960 + R37 2.63774 0.00006 -0.00096 -0.00042 -0.00139 2.63635 + R38 2.05226 -0.00017 -0.00029 0.00014 -0.00014 2.05212 + R39 2.63992 0.00020 0.00082 0.00018 0.00099 2.64091 + R40 2.84261 -0.00023 -0.00001 0.00018 0.00017 2.84278 + R41 2.05176 -0.00006 -0.00003 0.00006 0.00003 2.05179 + R42 2.06583 -0.00001 0.00006 -0.00001 0.00005 2.06589 + R43 2.06952 -0.00005 -0.00006 0.00005 -0.00002 2.06950 + R44 2.06376 -0.00003 -0.00003 0.00001 -0.00002 2.06374 + A1 2.09309 -0.00015 0.00099 -0.00067 0.00032 2.09341 + A2 2.10482 0.00008 -0.00131 0.00030 -0.00100 2.10382 + A3 2.08527 0.00007 0.00031 0.00036 0.00068 2.08595 + A4 2.09165 0.00014 0.00219 -0.00019 0.00200 2.09365 + A5 2.09714 -0.00009 -0.00180 0.00021 -0.00159 2.09555 + A6 2.09439 -0.00005 -0.00040 -0.00003 -0.00044 2.09395 + A7 2.12174 -0.00007 -0.00488 0.00101 -0.00387 2.11787 + A8 2.11028 -0.00003 -0.00020 0.00008 -0.00011 2.11016 + A9 2.05116 0.00010 0.00508 -0.00111 0.00398 2.05514 + A10 2.04501 -0.00034 0.00161 -0.00026 0.00134 2.04635 + A11 2.08820 0.00103 0.01036 -0.00243 0.00794 2.09614 + A12 2.14987 -0.00069 -0.01192 0.00266 -0.00924 2.14062 + A13 2.13553 0.00091 0.00513 -0.00167 0.00345 2.13898 + A14 2.11020 -0.00136 -0.01219 0.00669 -0.00548 2.10472 + A15 2.03744 0.00044 0.00698 -0.00497 0.00203 2.03948 + A16 2.07905 -0.00048 -0.00525 0.00163 -0.00363 2.07542 + A17 2.09959 -0.00008 0.00229 -0.00148 0.00082 2.10041 + A18 2.10454 0.00056 0.00296 -0.00016 0.00281 2.10736 + A19 1.84728 -0.00799 -0.00912 0.03703 0.02792 1.87519 + A20 2.00734 0.00027 -0.00406 0.00090 -0.00317 2.00418 + A21 2.04170 0.00082 0.00787 -0.00077 0.00709 2.04879 + A22 2.23398 -0.00108 -0.00380 -0.00015 -0.00395 2.23003 + A23 2.07377 0.00152 0.03342 0.01820 0.05162 2.12539 + A24 1.99313 0.00158 0.01958 0.00042 0.02001 2.01314 + A25 2.41796 -0.00410 -0.03669 -0.01119 -0.04789 2.37007 + A26 1.87163 0.00246 0.01690 0.01115 0.02806 1.89969 + A27 2.12089 -0.00029 0.00115 -0.00001 0.00115 2.12204 + A28 2.09660 -0.00056 -0.00351 0.00058 -0.00292 2.09368 + A29 2.06555 0.00085 0.00243 -0.00060 0.00183 2.06738 + A30 2.10874 -0.00060 -0.00194 0.00047 -0.00148 2.10727 + A31 2.08701 0.00035 0.00060 -0.00058 0.00003 2.08704 + A32 2.08733 0.00025 0.00131 0.00012 0.00144 2.08877 + A33 2.11000 -0.00048 -0.00127 0.00042 -0.00085 2.10915 + A34 2.07690 0.00046 0.00165 -0.00026 0.00140 2.07830 + A35 2.09627 0.00002 -0.00041 -0.00016 -0.00056 2.09571 + A36 2.09919 0.00000 -0.00008 0.00006 -0.00002 2.09916 + A37 2.08846 -0.00012 0.00001 0.00004 0.00005 2.08851 + A38 2.09554 0.00012 0.00007 -0.00010 -0.00002 2.09551 + A39 2.09810 -0.00015 -0.00071 -0.00006 -0.00076 2.09734 + A40 2.08856 0.00003 0.00034 0.00000 0.00034 2.08890 + A41 2.09652 0.00013 0.00036 0.00005 0.00041 2.09693 + A42 2.08464 0.00038 0.00155 -0.00030 0.00125 2.08588 + A43 2.09875 -0.00017 -0.00066 0.00001 -0.00066 2.09809 + A44 2.09979 -0.00021 -0.00089 0.00029 -0.00060 2.09919 + A45 2.09534 -0.00029 -0.00046 -0.00010 -0.00057 2.09477 + A46 2.09384 0.00018 0.00035 0.00039 0.00073 2.09458 + A47 2.09365 0.00011 0.00008 -0.00028 -0.00020 2.09345 + A48 2.08271 0.00069 0.00149 -0.00049 0.00101 2.08371 + A49 2.11594 -0.00140 -0.00519 0.00529 0.00011 2.11605 + A50 2.08368 0.00070 0.00335 -0.00478 -0.00142 2.08226 + A51 2.09743 -0.00054 -0.00182 0.00075 -0.00108 2.09636 + A52 2.09275 0.00041 0.00170 -0.00030 0.00140 2.09416 + A53 2.09277 0.00013 -0.00002 -0.00043 -0.00044 2.09233 + A54 2.11317 -0.00004 0.00113 -0.00024 0.00088 2.11405 + A55 2.08311 -0.00004 -0.00160 -0.00017 -0.00177 2.08134 + A56 2.08676 0.00008 0.00035 0.00040 0.00075 2.08750 + A57 2.06205 0.00032 0.00006 -0.00058 -0.00051 2.06154 + A58 2.10546 -0.00023 -0.00056 0.00073 0.00017 2.10563 + A59 2.11557 -0.00009 0.00052 -0.00014 0.00039 2.11595 + A60 2.11509 -0.00015 -0.00056 0.00078 0.00022 2.11531 + A61 2.08282 0.00001 0.00015 -0.00051 -0.00036 2.08246 + A62 2.08527 0.00013 0.00042 -0.00027 0.00015 2.08541 + A63 1.85745 0.00520 0.00483 -0.02034 -0.01551 1.84193 + A64 1.93777 -0.00011 -0.00086 0.00045 -0.00041 1.93735 + A65 1.93176 -0.00010 0.00017 0.00035 0.00052 1.93228 + A66 1.94244 0.00010 0.00078 -0.00026 0.00053 1.94297 + A67 1.87436 0.00007 0.00002 -0.00014 -0.00011 1.87424 + A68 1.89292 0.00002 -0.00010 -0.00031 -0.00041 1.89251 + A69 1.88222 0.00003 -0.00003 -0.00012 -0.00015 1.88208 + D1 0.01262 -0.00018 0.00373 0.00251 0.00624 0.01886 + D2 -3.13439 -0.00003 0.00130 0.00041 0.00170 -3.13269 + D3 -3.13166 -0.00023 0.00255 0.00236 0.00493 -3.12674 + D4 0.00451 -0.00007 0.00012 0.00026 0.00039 0.00490 + D5 -0.00424 0.00000 0.00339 0.00087 0.00428 0.00005 + D6 3.14036 -0.00038 -0.00270 0.00192 -0.00075 3.13961 + D7 3.14002 0.00005 0.00456 0.00102 0.00558 -3.13759 + D8 0.00143 -0.00034 -0.00153 0.00207 0.00055 0.00198 + D9 -0.00085 0.00007 -0.00566 -0.00153 -0.00721 -0.00806 + D10 3.13575 0.00017 -0.00551 -0.00321 -0.00873 3.12702 + D11 -3.13704 -0.00008 -0.00323 0.00057 -0.00267 -3.13971 + D12 -0.00043 0.00002 -0.00308 -0.00111 -0.00419 -0.00462 + D13 -0.01861 0.00022 0.00037 -0.00278 -0.00240 -0.02101 + D14 3.10794 0.00021 0.00500 -0.00476 0.00022 3.10816 + D15 3.12781 0.00011 0.00024 -0.00116 -0.00091 3.12689 + D16 -0.02883 0.00010 0.00486 -0.00314 0.00171 -0.02712 + D17 0.02744 -0.00039 0.00722 0.00629 0.01351 0.04095 + D18 -3.10874 0.00049 0.01584 -0.00425 0.01165 -3.09709 + D19 -3.09853 -0.00039 0.00230 0.00839 0.01065 -3.08788 + D20 0.04848 0.00048 0.01092 -0.00215 0.00879 0.05727 + D21 -2.93524 0.00013 -0.02808 0.01183 -0.01626 -2.95150 + D22 0.18831 0.00030 -0.02793 0.01043 -0.01750 0.17080 + D23 0.19036 0.00013 -0.02309 0.00970 -0.01338 0.17698 + D24 -2.96928 0.00029 -0.02294 0.00830 -0.01463 -2.98391 + D25 -0.01642 0.00028 -0.00906 -0.00543 -0.01451 -0.03093 + D26 3.12216 0.00067 -0.00295 -0.00649 -0.00946 3.11270 + D27 3.11997 -0.00056 -0.01754 0.00473 -0.01274 3.10723 + D28 -0.02464 -0.00018 -0.01142 0.00367 -0.00769 -0.03232 + D29 2.97264 0.00144 -0.04249 -0.03769 -0.08021 2.89243 + D30 -0.16384 0.00226 -0.03433 -0.04767 -0.08197 -0.24581 + D31 -1.07661 0.01358 0.15649 0.04862 0.20511 -0.87151 + D32 3.13884 0.00071 -0.02467 0.01562 -0.00922 3.12962 + D33 0.03563 0.00320 -0.01816 -0.00012 -0.01811 0.01752 + D34 2.17975 0.00059 0.02056 -0.00335 0.01698 2.19673 + D35 -0.94335 0.00060 0.01448 -0.00143 0.01282 -0.93053 + D36 -0.98845 -0.00128 0.01449 0.00713 0.02186 -0.96659 + D37 2.17164 -0.00127 0.00842 0.00905 0.01770 2.18934 + D38 -0.53462 -0.00278 -0.07047 -0.06280 -0.13345 -0.66807 + D39 2.64363 -0.00040 -0.06442 -0.07771 -0.14195 2.50168 + D40 -3.10430 0.00000 -0.00455 0.00319 -0.00135 -3.10565 + D41 0.02205 -0.00001 -0.00624 0.00411 -0.00213 0.01992 + D42 0.01912 -0.00002 0.00139 0.00131 0.00270 0.02182 + D43 -3.13772 -0.00003 -0.00031 0.00223 0.00192 -3.13580 + D44 3.11278 -0.00001 0.00452 -0.00306 0.00146 3.11424 + D45 -0.03388 -0.00003 0.00107 -0.00251 -0.00143 -0.03531 + D46 -0.01090 0.00001 -0.00136 -0.00121 -0.00257 -0.01346 + D47 3.12563 -0.00000 -0.00480 -0.00066 -0.00546 3.12017 + D48 -0.01531 0.00000 -0.00100 -0.00057 -0.00156 -0.01687 + D49 3.12471 0.00002 -0.00009 -0.00035 -0.00044 3.12427 + D50 3.14153 0.00002 0.00071 -0.00148 -0.00077 3.14077 + D51 -0.00163 0.00003 0.00161 -0.00126 0.00036 -0.00128 + D52 -0.00120 0.00001 0.00093 0.00036 0.00129 0.00009 + D53 3.13741 -0.00002 -0.00140 0.00027 -0.00113 3.13628 + D54 -3.13767 0.00002 0.00440 -0.00020 0.00421 -3.13346 + D55 0.00094 -0.00001 0.00207 -0.00028 0.00179 0.00273 + D56 0.00283 0.00003 0.00057 -0.00032 0.00024 0.00307 + D57 -3.13425 0.00001 0.00107 0.00034 0.00141 -3.13284 + D58 -3.13718 0.00001 -0.00034 -0.00055 -0.00088 -3.13806 + D59 0.00892 -0.00001 0.00016 0.00012 0.00028 0.00920 + D60 0.00534 -0.00003 -0.00052 0.00043 -0.00010 0.00525 + D61 -3.14076 -0.00001 -0.00102 -0.00024 -0.00127 3.14116 + D62 -3.13325 -0.00000 0.00182 0.00051 0.00233 -3.13092 + D63 0.00384 0.00002 0.00131 -0.00016 0.00116 0.00499 + D64 -0.03666 -0.00011 -0.00444 0.00328 -0.00116 -0.03782 + D65 -3.13363 0.00016 0.00358 0.00276 0.00637 -3.12726 + D66 3.13374 -0.00006 -0.00308 0.00312 0.00004 3.13378 + D67 0.03678 0.00021 0.00494 0.00260 0.00757 0.04435 + D68 0.01813 0.00010 0.00568 0.00067 0.00637 0.02450 + D69 -3.11965 0.00008 0.00335 -0.00059 0.00276 -3.11689 + D70 3.13091 0.00005 0.00433 0.00084 0.00518 3.13609 + D71 -0.00686 0.00003 0.00199 -0.00043 0.00157 -0.00529 + D72 0.02786 -0.00000 -0.00117 -0.00515 -0.00633 0.02153 + D73 -3.13655 -0.00018 -0.00704 -0.00440 -0.01145 3.13519 + D74 3.12565 -0.00032 -0.00932 -0.00438 -0.01367 3.11199 + D75 -0.03875 -0.00050 -0.01519 -0.00363 -0.01879 -0.05754 + D76 -1.08773 -0.00093 0.06373 0.07535 0.13908 -0.94865 + D77 2.09852 -0.00065 0.07181 0.07472 0.14654 2.24506 + D78 -0.00020 0.00012 0.00566 0.00315 0.00882 0.00862 + D79 3.12216 -0.00003 -0.00024 0.00224 0.00200 3.12416 + D80 -3.11898 0.00030 0.01150 0.00239 0.01391 -3.10507 + D81 0.00338 0.00014 0.00560 0.00148 0.00709 0.01047 + D82 -0.01835 -0.00012 -0.00439 0.00077 -0.00362 -0.02197 + D83 3.13881 -0.00015 -0.00695 0.00001 -0.00694 3.13187 + D84 -3.14067 0.00004 0.00156 0.00169 0.00325 -3.13741 + D85 0.01649 0.00000 -0.00100 0.00093 -0.00007 0.01643 + D86 0.00939 0.00001 -0.00131 -0.00268 -0.00399 0.00540 + D87 -3.13603 0.00003 0.00103 -0.00141 -0.00037 -3.13640 + D88 3.13532 0.00004 0.00126 -0.00190 -0.00065 3.13467 + D89 -0.01010 0.00006 0.00360 -0.00063 0.00297 -0.00713 + D90 -0.75530 0.00004 0.00175 0.00082 0.00258 -0.75272 + D91 1.32461 -0.00001 0.00134 0.00117 0.00251 1.32712 + D92 -2.86573 0.00003 0.00193 0.00108 0.00302 -2.86272 + D93 2.40234 0.00000 -0.00088 0.00004 -0.00084 2.40150 + D94 -1.80093 -0.00005 -0.00130 0.00039 -0.00091 -1.80184 + D95 0.29191 -0.00001 -0.00070 0.00030 -0.00040 0.29151 + Item Value Threshold Converged? + Maximum Force 0.013580 0.000450 NO + RMS Force 0.001347 0.000300 NO + Maximum Displacement 0.585419 0.001800 NO + RMS Displacement 0.157367 0.001200 NO + Predicted change in Energy=-1.290058D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.754518 -3.119747 2.028449 + 2 6 0 -2.111312 -3.156710 2.330372 + 3 6 0 -3.024652 -2.520602 1.498877 + 4 6 0 -2.610443 -1.829411 0.360278 + 5 6 0 -1.242742 -1.781757 0.106039 + 6 6 0 -0.311607 -2.427089 0.906878 + 7 1 0 -0.034773 -3.624563 2.663344 + 8 1 0 -2.458099 -3.689383 3.209178 + 9 1 0 -4.086967 -2.551015 1.712290 + 10 1 0 0.744359 -2.392504 0.666519 + 11 53 0 -0.484925 -0.684496 -1.562111 + 12 6 0 -3.645395 -1.175488 -0.560390 + 13 8 0 -3.191089 -0.767342 -1.660053 + 14 8 0 -4.818283 -1.126964 -0.157345 + 15 6 0 1.642650 -0.464495 -1.278779 + 16 6 0 2.161152 -0.015196 -0.119634 + 17 6 0 3.660848 0.066392 -0.074678 + 18 6 0 4.320419 1.251886 0.268834 + 19 6 0 4.430845 -1.054665 -0.397126 + 20 6 0 5.708349 1.319592 0.263646 + 21 1 0 3.740790 2.131447 0.527552 + 22 6 0 5.820984 -0.990646 -0.392993 + 23 1 0 3.930359 -1.984146 -0.645292 + 24 6 0 6.464810 0.197517 -0.065670 + 25 1 0 6.201395 2.252190 0.517302 + 26 1 0 6.400280 -1.873727 -0.641520 + 27 1 0 7.548337 0.249244 -0.061516 + 28 6 0 -0.001945 2.474865 0.233077 + 29 6 0 -0.001064 1.400009 1.120714 + 30 6 0 -1.179998 1.055032 1.777678 + 31 6 0 -2.349902 1.762302 1.528003 + 32 6 0 -2.374042 2.817169 0.615333 + 33 6 0 -1.180217 3.162502 -0.023860 + 34 1 0 0.912282 2.756865 -0.278546 + 35 1 0 -1.191750 0.216775 2.465824 + 36 1 0 -3.264640 1.471065 2.035631 + 37 1 0 -1.172620 3.983172 -0.734721 + 38 16 0 1.495572 0.508937 1.490533 + 39 6 0 -3.649430 3.567405 0.344140 + 40 1 0 -4.494792 2.881003 0.247470 + 41 1 0 -3.877481 4.253623 1.166583 + 42 1 0 -3.576390 4.156512 -0.572517 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390472 0.000000 + 3 C 2.406850 1.389319 0.000000 + 4 C 2.809310 2.427370 1.394892 0.000000 + 5 C 2.392539 2.755462 2.379306 1.391947 0.000000 + 6 C 1.390636 2.407825 2.778457 2.437343 1.387375 + 7 H 1.084420 2.154478 3.393242 3.893683 3.375639 + 8 H 2.149603 1.084575 2.147594 3.405721 3.840001 + 9 H 3.395383 2.156874 1.083966 2.128091 3.355804 + 10 H 2.151829 3.392238 3.861952 3.415488 2.153073 + 11 I 4.346867 4.889622 4.380770 3.086136 2.135648 + 12 C 4.340438 3.825592 2.536777 1.531786 2.566015 + 13 O 5.007568 4.774776 3.616692 2.355181 2.818541 + 14 O 5.026237 4.199559 2.811123 2.374009 3.644533 + 15 C 4.871811 5.862271 5.807466 4.757973 3.460980 + 16 C 4.770077 5.841711 5.982408 5.127360 3.841635 + 17 C 5.836958 7.034947 7.339246 6.566000 5.243425 + 18 C 6.925490 8.065533 8.348338 7.585487 6.338632 + 19 C 6.085719 7.393082 7.831235 7.124159 5.742075 + 20 C 8.036847 9.244227 9.619678 8.895385 7.613204 + 21 H 7.073579 8.090851 8.267783 7.486958 6.350309 + 22 C 7.323502 8.661978 9.174160 8.506463 7.125385 + 23 H 5.512401 6.836028 7.297769 6.619457 5.231294 + 24 C 8.216343 9.515342 9.994292 9.308604 7.959483 + 25 H 8.917735 10.081891 10.433743 9.712499 8.476853 + 26 H 7.737728 9.106338 9.686542 9.066350 7.680045 + 27 H 9.200840 10.518102 11.040606 10.377839 9.024196 + 28 C 5.923631 6.368886 5.974420 5.034604 4.435599 + 29 C 4.671174 5.165279 4.965509 4.220933 3.562999 + 30 C 4.203891 4.348745 4.033068 3.517842 3.293279 + 31 C 5.160436 4.989729 4.335828 3.785746 3.975945 + 32 C 6.314010 6.220741 5.449381 4.659576 4.763333 + 33 C 6.622676 6.807480 6.165901 5.206947 4.946360 + 34 H 6.529549 7.135750 6.819848 5.818214 5.038960 + 35 H 3.393353 3.499192 3.433329 3.260812 3.092785 + 36 H 5.232238 4.778424 4.034738 3.758714 4.288619 + 37 H 7.632913 7.826484 7.121661 6.087075 5.826336 + 38 S 4.303441 5.210749 5.441562 4.858468 3.829160 + 39 C 7.478998 7.178067 6.227969 5.495942 5.870466 + 40 H 7.291813 6.817143 5.736259 5.074594 5.686578 + 41 H 8.053713 7.706283 6.835778 6.265686 6.670264 + 42 H 8.226295 8.003526 7.012770 6.134691 6.416338 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.143772 0.000000 + 8 H 3.391372 2.484884 0.000000 + 9 H 3.862304 4.298522 2.487925 0.000000 + 10 H 1.083528 2.472312 4.289843 4.945753 0.000000 + 11 I 3.026974 5.167312 5.973940 5.213473 3.065163 + 12 C 3.851431 5.424669 4.683907 2.692979 4.717667 + 13 O 4.199441 6.067768 5.725820 3.918773 4.851994 + 14 O 4.809680 6.089028 4.844578 2.461357 5.763968 + 15 C 3.528171 5.323544 6.881701 6.791802 2.882418 + 16 C 3.603539 5.059110 6.776292 6.987512 2.876966 + 17 C 4.791794 5.897248 7.895003 8.370945 3.886058 + 18 C 5.949590 6.962839 8.888761 9.339688 5.121321 + 19 C 5.106351 5.992713 8.210038 8.901788 4.063414 + 20 C 7.119778 7.949005 10.022818 10.631481 6.211534 + 21 H 6.111142 7.207506 8.916244 9.197980 5.428079 + 22 C 6.431306 7.111160 9.423483 10.248632 5.372140 + 23 H 4.538690 5.418516 7.653573 8.375981 3.469611 + 24 C 7.331728 8.018753 10.268931 11.047877 6.322015 + 25 H 8.029110 8.833545 10.841372 11.417056 7.167614 + 26 H 6.910367 7.442947 9.828294 10.769470 5.828339 + 27 H 8.359382 8.940626 11.240062 12.098270 7.335051 + 28 C 4.957726 6.565843 7.272401 6.643413 4.943290 + 29 C 3.845626 5.256155 6.024999 5.714469 3.891670 + 30 C 3.692907 4.898424 5.117833 4.632312 4.101625 + 31 C 4.700153 5.972198 5.706043 4.653607 5.251573 + 32 C 5.642772 7.152793 7.005021 5.740630 6.071881 + 33 C 5.732737 7.389003 7.683348 6.641361 5.919350 + 34 H 5.456785 7.090434 8.067081 7.558406 5.238066 + 35 H 3.192958 4.016652 4.173043 4.075630 3.714075 + 36 H 5.018973 6.065600 5.353312 4.117997 5.733560 + 37 H 6.672902 8.409469 8.722092 7.561539 6.803493 + 38 S 3.496683 4.561060 6.017570 6.370026 3.108324 + 39 C 6.884162 8.376686 7.892318 6.284770 7.411466 + 40 H 6.790412 8.249280 7.489313 5.640819 7.445414 + 41 H 7.577256 8.892273 8.323352 6.829698 8.110640 + 42 H 7.496080 9.141060 8.781222 7.104361 7.943154 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.351580 0.000000 + 13 O 2.709203 1.257870 0.000000 + 14 O 4.576804 1.241155 2.243929 0.000000 + 15 C 2.157604 5.383774 4.858201 6.590913 0.000000 + 16 C 3.087139 5.937722 5.620062 7.067529 1.346971 + 17 C 4.468078 7.426936 7.082201 8.563094 2.409320 + 18 C 5.494840 8.368629 8.013778 9.452853 3.537162 + 19 C 5.065473 8.078794 7.731198 9.252518 2.983227 + 20 C 6.760651 9.715812 9.341087 10.815399 4.700207 + 21 H 5.491165 8.165487 7.825570 9.183902 3.795251 + 22 C 6.420674 9.469663 9.103448 10.642749 4.303478 + 23 H 4.693014 7.619265 7.295572 8.804067 2.818556 + 24 C 7.163526 10.214996 9.834094 11.360935 5.016286 + 25 H 7.593086 10.481874 10.103327 11.545871 5.602538 + 26 H 7.047539 10.070239 9.708545 11.253809 5.002707 + 27 H 8.225385 11.295060 10.905230 12.443328 6.071926 + 28 C 3.665724 5.218179 4.926103 6.026832 3.691915 + 29 C 3.431738 4.768694 4.754612 5.587899 3.454813 + 30 C 3.829265 4.064476 4.379900 4.662888 4.429247 + 31 C 4.360478 3.830183 4.155767 4.157061 5.364431 + 32 C 4.535601 4.352008 4.323618 4.703991 5.521847 + 33 C 4.201076 5.018279 4.707909 5.626086 4.764295 + 34 H 3.929718 6.026214 5.582674 6.923740 3.451240 + 35 H 4.187618 4.137239 4.689212 4.673156 4.745524 + 36 H 5.031601 3.726734 4.321338 3.738008 6.230024 + 37 H 4.790054 5.723354 5.243839 6.303785 5.291831 + 38 S 3.829528 5.785596 5.789635 6.727290 2.939097 + 39 C 5.632632 4.828377 4.797593 4.863620 6.848080 + 40 H 5.662720 4.222468 4.318415 4.041326 7.154718 + 41 H 6.583329 5.701890 5.802681 5.620374 7.662394 + 42 H 5.828534 5.332461 5.057226 5.443324 7.006489 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.502586 0.000000 + 18 C 2.533543 1.399440 0.000000 + 19 C 2.511773 1.397725 2.403304 0.000000 + 20 C 3.809353 2.424301 1.389590 2.775920 0.000000 + 21 H 2.742659 2.152562 1.084680 3.388585 2.144771 + 22 C 3.797446 2.425869 2.778248 1.391618 2.404384 + 23 H 2.698736 2.145447 3.385215 1.084440 3.860325 + 24 C 4.309250 2.807041 2.412882 2.411397 1.392743 + 25 H 4.676568 3.403312 2.144858 3.860869 1.084977 + 26 H 4.657972 3.404388 3.863162 2.146920 3.390484 + 27 H 5.393984 3.891809 3.396156 3.395816 2.153353 + 28 C 3.317198 4.394487 4.492192 5.701260 5.826067 + 29 C 2.866434 4.076407 4.407137 5.288769 5.773944 + 30 C 3.988542 5.276592 5.707009 6.376689 7.057735 + 31 C 5.120920 6.447776 6.807292 7.590781 8.168844 + 32 C 5.397264 6.668042 6.883748 7.894470 8.227482 + 33 C 4.612124 5.746685 5.830362 7.029071 7.136619 + 34 H 3.044545 3.851600 3.765632 5.188652 5.036069 + 35 H 4.240325 5.479459 6.023473 6.436351 7.326470 + 36 H 6.024397 7.374883 7.791196 8.456838 9.147536 + 37 H 5.242071 6.256135 6.216150 7.542717 7.445745 + 38 S 1.819437 2.708164 3.166115 3.824126 4.462052 + 39 C 6.842002 8.116198 8.299747 9.338300 9.624302 + 40 H 7.268035 8.633672 8.964510 9.776093 10.321936 + 41 H 7.506149 8.712063 8.776215 9.982555 10.065385 + 42 H 7.108280 8.327937 8.456022 9.555257 9.744417 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862910 0.000000 + 23 H 4.283644 2.150618 0.000000 + 24 C 3.392975 1.390462 3.393974 0.000000 + 25 H 2.463587 3.389592 4.945278 2.151958 0.000000 + 26 H 4.947831 1.084980 2.472391 2.150772 4.290176 + 27 H 4.288018 2.151965 4.291689 1.084769 2.482151 + 28 C 3.769976 6.805016 6.009770 6.862543 6.213840 + 29 C 3.858538 6.473235 5.479724 6.682890 6.289739 + 30 C 5.189956 7.609886 6.420525 7.910522 7.583318 + 31 C 6.183341 8.833591 7.628943 9.093267 8.624743 + 32 C 6.153787 9.092559 8.024168 9.244006 8.594587 + 33 C 5.058008 8.148725 7.279571 8.199959 7.457193 + 34 H 3.006892 6.176754 5.632094 6.117692 5.372410 + 35 H 5.634964 7.668711 6.384285 8.064226 7.911905 + 36 H 7.196281 9.721461 8.419849 10.034919 9.618800 + 37 H 5.400353 8.588721 7.852215 8.550388 7.677236 + 38 S 2.932725 4.950314 4.087225 5.216520 5.111838 + 39 C 7.530669 10.536031 9.447323 10.668737 9.939746 + 40 H 8.274364 11.036988 9.769846 11.287694 10.718052 + 41 H 7.934107 11.135298 10.156527 11.177363 10.296167 + 42 H 7.671516 10.716161 9.698673 10.805380 10.020939 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482226 0.000000 + 28 C 7.788688 7.876988 0.000000 + 29 C 7.402703 7.727573 1.393993 0.000000 + 30 C 8.478842 8.956325 2.406143 1.393017 0.000000 + 31 C 9.720763 10.138592 2.774433 2.411262 1.389692 + 32 C 10.028605 10.271610 2.426960 2.809765 2.425266 + 33 C 9.121899 9.201964 1.388231 2.409737 2.772538 + 34 H 7.189733 7.097358 1.084939 2.152483 3.391449 + 35 H 8.465501 9.098220 3.391129 2.151068 1.084600 + 36 H 10.571918 11.082028 3.860310 3.390140 2.141344 + 37 H 9.573962 9.510547 2.140584 3.389382 3.858264 + 38 S 5.854819 6.253980 2.772837 1.780644 2.745787 + 39 C 11.470576 11.686092 3.809216 4.314076 3.803307 + 40 H 11.920586 12.331204 4.511189 4.811392 4.082103 + 41 H 12.101489 12.169330 4.365226 4.813713 4.228574 + 42 H 11.657722 11.802009 4.031572 4.821649 4.570042 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.395097 0.000000 + 33 C 2.395204 1.397511 0.000000 + 34 H 3.859354 3.406255 2.146615 0.000000 + 35 H 2.146969 3.403554 3.856936 4.290753 0.000000 + 36 H 1.085933 2.149979 3.383382 4.945237 2.460728 + 37 H 3.382037 2.150726 1.085763 2.461450 4.942630 + 38 S 4.044750 4.589970 4.061359 2.919426 2.873717 + 39 C 2.519663 1.504332 2.529107 4.674819 4.665667 + 40 H 2.737117 2.153365 3.337554 5.434018 4.788454 + 41 H 2.944623 2.151187 3.143713 5.222118 5.019693 + 42 H 3.413019 2.156494 2.651551 4.711009 5.517205 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.285099 0.000000 + 38 S 4.886966 4.913380 0.000000 + 39 C 2.721001 2.733385 6.094218 0.000000 + 40 H 2.588189 3.635424 6.561735 1.093220 0.000000 + 41 H 2.978833 3.317285 6.557234 1.095132 1.763499 + 42 H 3.756494 2.415464 6.579193 1.092082 1.772785 + 41 42 + 41 H 0.000000 + 42 H 1.767642 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.989501 -2.838827 2.122512 + 2 6 0 -2.353418 -2.777125 2.385833 + 3 6 0 -3.201698 -2.121915 1.501906 + 4 6 0 -2.713937 -1.508729 0.347863 + 5 6 0 -1.339721 -1.558366 0.132032 + 6 6 0 -0.473466 -2.225236 0.986254 + 7 1 0 -0.320711 -3.359578 2.798902 + 8 1 0 -2.756857 -3.247890 3.275731 + 9 1 0 -4.269073 -2.076080 1.685187 + 10 1 0 0.588560 -2.267693 0.775701 + 11 53 0 -0.469086 -0.585131 -1.557879 + 12 6 0 -3.680025 -0.832019 -0.629434 + 13 8 0 -3.171437 -0.501860 -1.731509 + 14 8 0 -4.857687 -0.692211 -0.263331 + 15 6 0 1.659932 -0.487141 -1.221828 + 16 6 0 2.175177 -0.020943 -0.067916 + 17 6 0 3.675293 -0.031928 0.017495 + 18 6 0 4.400119 1.123664 0.330010 + 19 6 0 4.380162 -1.212243 -0.234800 + 20 6 0 5.789182 1.103668 0.362652 + 21 1 0 3.871378 2.048429 0.534397 + 22 6 0 5.770944 -1.235647 -0.192629 + 23 1 0 3.827911 -2.118400 -0.458202 + 24 6 0 6.480664 -0.077112 0.103143 + 25 1 0 6.334065 2.013640 0.591187 + 26 1 0 6.298856 -2.163454 -0.386702 + 27 1 0 7.564784 -0.093490 0.136867 + 28 6 0 0.167493 2.613276 0.116185 + 29 6 0 0.075904 1.580448 1.047900 + 30 6 0 -1.139755 1.339426 1.683965 + 31 6 0 -2.254881 2.107233 1.370581 + 32 6 0 -2.187110 3.120496 0.414024 + 33 6 0 -0.957047 3.361715 -0.203872 + 34 1 0 1.111183 2.814524 -0.379839 + 35 1 0 -1.223483 0.534549 2.406128 + 36 1 0 -3.199567 1.896632 1.862988 + 37 1 0 -0.877986 4.148323 -0.948102 + 38 16 0 1.502003 0.614102 1.498578 + 39 6 0 -3.404141 3.936832 0.074251 + 40 1 0 -4.288885 3.301369 -0.018187 + 41 1 0 -3.609521 4.671433 0.860060 + 42 1 0 -3.269166 4.479420 -0.863845 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2552845 0.1151276 0.1024755 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3369.5370908817 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3369.5010228150 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3369.4955954020 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.01D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 7.27D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999860 -0.007773 0.001880 0.014664 Ang= -1.91 deg. + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999440 0.032242 0.004554 0.007703 Ang= 3.83 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38042163. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 852. + Iteration 1 A*A^-1 deviation from orthogonality is 4.56D-15 for 2442 117. + Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 852. + Iteration 1 A^-1*A deviation from orthogonality is 1.60D-13 for 2328 1823. + Error on total polarization charges = 0.06524 + SCF Done: E(RwB97XD) = -8316.25061069 A.U. after 17 cycles + NFock= 17 Conv=0.62D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.41 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000146838 0.000136520 -0.000034129 + 2 6 -0.000198438 -0.000080790 -0.000023708 + 3 6 0.000164356 -0.000400555 0.000014284 + 4 6 0.000288284 0.000783941 0.000075615 + 5 6 -0.000046044 0.000835451 0.000506798 + 6 6 -0.000018537 -0.000176683 0.000542446 + 7 1 0.000001760 -0.000011616 -0.000007261 + 8 1 -0.000036440 -0.000005570 -0.000028722 + 9 1 0.000036176 0.000014284 0.000049295 + 10 1 0.000067475 0.000277297 0.000372101 + 11 53 -0.000656568 -0.000104839 -0.000237059 + 12 6 -0.000500471 -0.000533705 0.000518525 + 13 8 -0.000680419 0.000151977 -0.000590495 + 14 8 0.000499710 0.000416539 -0.000077324 + 15 6 0.001683271 0.000816277 0.001304624 + 16 6 0.001282889 0.000617236 0.000022896 + 17 6 0.000243354 -0.000065731 -0.000206245 + 18 6 -0.000134287 0.000211658 -0.000347792 + 19 6 -0.000156217 -0.000106858 -0.000030104 + 20 6 -0.000207171 -0.000028899 -0.000006214 + 21 1 -0.000001763 0.000018410 0.000104321 + 22 6 -0.000004180 0.000028532 0.000062371 + 23 1 -0.000003500 -0.000036110 -0.000097742 + 24 6 -0.000036308 -0.000052219 -0.000009798 + 25 1 -0.000041349 -0.000004412 0.000003397 + 26 1 -0.000023111 0.000016168 -0.000000593 + 27 1 -0.000012312 0.000010374 -0.000006648 + 28 6 0.000041388 -0.000139936 -0.000230136 + 29 6 -0.000083935 0.000685697 -0.000177756 + 30 6 -0.000174453 -0.000428886 -0.000099845 + 31 6 -0.000161744 -0.000391695 -0.000172335 + 32 6 0.000184945 0.000127033 0.000079151 + 33 6 -0.000194296 -0.000013069 0.000107672 + 34 1 -0.000043426 -0.000055877 -0.000082774 + 35 1 -0.000127940 -0.000319762 -0.000069671 + 36 1 0.000045891 0.000056275 0.000005644 + 37 1 0.000034740 -0.000048677 -0.000005788 + 38 16 -0.001222144 -0.002189252 -0.001232609 + 39 6 0.000000742 -0.000008678 0.000018063 + 40 1 -0.000001048 0.000007581 0.000008406 + 41 1 0.000020425 0.000002916 -0.000013888 + 42 1 0.000023857 -0.000010348 -0.000006973 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002189252 RMS 0.000415591 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009500481 RMS 0.001247184 + Search for a local minimum. + Step number 6 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 3 5 4 6 + ITU= 0 -1 1 0 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00001 0.00323 0.00499 0.00657 0.01099 + Eigenvalues --- 0.01663 0.01698 0.01722 0.01740 0.01759 + Eigenvalues --- 0.01766 0.01823 0.01855 0.01932 0.02110 + Eigenvalues --- 0.02192 0.02306 0.02342 0.02380 0.02420 + Eigenvalues --- 0.02504 0.02541 0.02549 0.02590 0.02674 + Eigenvalues --- 0.02712 0.02788 0.02875 0.02885 0.02913 + Eigenvalues --- 0.02955 0.03015 0.03439 0.05558 0.05751 + Eigenvalues --- 0.06166 0.08070 0.09754 0.10534 0.10697 + Eigenvalues --- 0.11150 0.11169 0.11187 0.11387 0.11585 + Eigenvalues --- 0.11782 0.12098 0.12210 0.12223 0.12231 + Eigenvalues --- 0.12435 0.12478 0.12584 0.12683 0.14031 + Eigenvalues --- 0.14501 0.14578 0.15678 0.17174 0.18210 + Eigenvalues --- 0.18538 0.18698 0.18827 0.19242 0.19276 + Eigenvalues --- 0.19487 0.19542 0.19848 0.19974 0.20181 + Eigenvalues --- 0.20996 0.21706 0.22957 0.24488 0.25509 + Eigenvalues --- 0.26451 0.27564 0.28622 0.28723 0.29367 + Eigenvalues --- 0.32527 0.32922 0.33631 0.34186 0.34668 + Eigenvalues --- 0.35824 0.36027 0.36077 0.36105 0.36144 + Eigenvalues --- 0.36159 0.36245 0.36248 0.36270 0.36295 + Eigenvalues --- 0.36446 0.36493 0.36549 0.38646 0.40099 + Eigenvalues --- 0.42272 0.42290 0.42515 0.42581 0.42615 + Eigenvalues --- 0.46978 0.47377 0.47760 0.47788 0.48026 + Eigenvalues --- 0.48125 0.50645 0.51581 0.51623 0.51724 + Eigenvalues --- 0.55921 0.56281 0.79140 1.03314 2.09850 + RFO step: Lambda=-8.05396057D-04 EMin=-6.13353361D-06 + Quartic linear search produced a step of -0.16835. + Maximum step size ( 0.071) exceeded in Quadratic search. + -- Step size scaled by 0.947 + Iteration 1 RMS(Cart)= 0.12383674 RMS(Int)= 0.00293883 + Iteration 2 RMS(Cart)= 0.00995274 RMS(Int)= 0.00002256 + Iteration 3 RMS(Cart)= 0.00003956 RMS(Int)= 0.00001756 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001756 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62761 -0.00016 0.00012 -0.00041 -0.00029 2.62732 + R2 2.62792 -0.00019 0.00009 -0.00022 -0.00013 2.62779 + R3 2.04926 0.00000 -0.00000 0.00002 0.00002 2.04928 + R4 2.62543 -0.00026 0.00012 0.00003 0.00015 2.62558 + R5 2.04955 -0.00001 -0.00000 0.00009 0.00008 2.04963 + R6 2.63596 0.00031 -0.00020 -0.00006 -0.00025 2.63571 + R7 2.04840 -0.00002 0.00002 -0.00003 -0.00001 2.04839 + R8 2.63040 0.00058 -0.00054 0.00103 0.00049 2.63089 + R9 2.89466 0.00056 -0.00068 0.00206 0.00138 2.89604 + R10 2.62176 0.00065 -0.00050 0.00160 0.00110 2.62285 + R11 4.03579 0.00043 -0.00013 0.00615 0.00602 4.04181 + R12 2.04757 -0.00001 0.00013 -0.00042 -0.00029 2.04728 + R13 4.07728 0.00065 -0.00716 0.01327 0.00611 4.08339 + R14 2.37703 0.00032 0.00067 -0.00131 -0.00064 2.37639 + R15 2.34544 -0.00048 -0.00048 0.00143 0.00095 2.34639 + R16 2.54541 -0.00309 0.00048 -0.00220 -0.00172 2.54369 + R17 2.83948 -0.00040 -0.00037 -0.00172 -0.00209 2.83738 + R18 3.43824 -0.00184 -0.00325 0.00471 0.00146 3.43970 + R19 2.64456 -0.00016 0.00001 -0.00005 -0.00004 2.64452 + R20 2.64132 -0.00005 0.00003 -0.00025 -0.00022 2.64110 + R21 2.62594 -0.00024 0.00002 -0.00078 -0.00075 2.62519 + R22 2.04975 0.00004 -0.00004 0.00022 0.00018 2.04992 + R23 2.62978 -0.00009 -0.00006 0.00049 0.00043 2.63021 + R24 2.04929 0.00006 -0.00004 0.00029 0.00024 2.04954 + R25 2.63190 0.00008 -0.00005 0.00068 0.00062 2.63252 + R26 2.05031 -0.00003 -0.00005 0.00013 0.00008 2.05039 + R27 2.62759 -0.00000 -0.00006 -0.00013 -0.00019 2.62741 + R28 2.05032 -0.00002 -0.00003 0.00008 0.00005 2.05037 + R29 2.04992 -0.00001 -0.00001 0.00002 0.00001 2.04993 + R30 2.63426 -0.00010 0.00013 0.00006 0.00019 2.63445 + R31 2.62338 -0.00002 -0.00006 -0.00026 -0.00033 2.62305 + R32 2.05024 -0.00001 -0.00000 -0.00000 -0.00000 2.05024 + R33 2.63242 0.00033 -0.00006 0.00003 -0.00003 2.63239 + R34 3.36493 0.00022 0.00042 0.00070 0.00112 3.36605 + R35 2.62614 -0.00009 -0.00006 0.00081 0.00074 2.62688 + R36 2.04960 0.00020 -0.00002 0.00068 0.00066 2.05026 + R37 2.63635 0.00007 -0.00002 -0.00077 -0.00078 2.63557 + R38 2.05212 -0.00005 -0.00005 -0.00017 -0.00022 2.05189 + R39 2.64091 -0.00007 0.00004 -0.00021 -0.00017 2.64075 + R40 2.84278 -0.00005 -0.00003 0.00020 0.00017 2.84295 + R41 2.05179 -0.00003 -0.00001 0.00003 0.00001 2.05181 + R42 2.06589 -0.00001 0.00001 -0.00012 -0.00011 2.06577 + R43 2.06950 -0.00001 -0.00001 0.00009 0.00008 2.06958 + R44 2.06374 0.00000 -0.00000 0.00011 0.00011 2.06384 + A1 2.09341 -0.00002 0.00020 -0.00120 -0.00100 2.09241 + A2 2.10382 0.00001 -0.00017 0.00060 0.00043 2.10425 + A3 2.08595 0.00001 -0.00003 0.00059 0.00056 2.08651 + A4 2.09365 -0.00005 0.00023 -0.00041 -0.00018 2.09347 + A5 2.09555 0.00007 -0.00020 0.00063 0.00044 2.09598 + A6 2.09395 -0.00001 -0.00003 -0.00022 -0.00025 2.09370 + A7 2.11787 0.00047 -0.00061 0.00170 0.00108 2.11895 + A8 2.11016 -0.00027 -0.00003 -0.00051 -0.00055 2.10962 + A9 2.05514 -0.00019 0.00065 -0.00118 -0.00054 2.05460 + A10 2.04635 -0.00033 0.00019 -0.00042 -0.00023 2.04612 + A11 2.09614 -0.00124 0.00135 -0.00333 -0.00198 2.09416 + A12 2.14062 0.00157 -0.00153 0.00377 0.00224 2.14287 + A13 2.13898 -0.00037 0.00075 -0.00231 -0.00156 2.13742 + A14 2.10472 0.00060 -0.00224 0.00822 0.00599 2.11071 + A15 2.03948 -0.00024 0.00146 -0.00591 -0.00444 2.03504 + A16 2.07542 0.00032 -0.00075 0.00254 0.00179 2.07720 + A17 2.10041 -0.00032 0.00045 -0.00212 -0.00166 2.09875 + A18 2.10736 0.00000 0.00029 -0.00043 -0.00014 2.10721 + A19 1.87519 -0.00179 -0.00706 0.05299 0.04593 1.92112 + A20 2.00418 0.00121 -0.00052 0.00059 0.00006 2.00424 + A21 2.04879 -0.00046 0.00084 -0.00246 -0.00162 2.04717 + A22 2.23003 -0.00074 -0.00032 0.00178 0.00146 2.23149 + A23 2.12539 -0.00950 -0.00004 -0.00084 -0.00088 2.12451 + A24 2.01314 0.00295 0.00170 -0.00439 -0.00271 2.01043 + A25 2.37007 -0.00771 -0.00144 -0.01522 -0.01669 2.35338 + A26 1.89969 0.00473 -0.00035 0.02002 0.01964 1.91933 + A27 2.12204 -0.00027 0.00010 -0.00157 -0.00147 2.12057 + A28 2.09368 -0.00006 -0.00042 0.00161 0.00119 2.09487 + A29 2.06738 0.00033 0.00032 -0.00013 0.00019 2.06757 + A30 2.10727 -0.00018 -0.00025 0.00030 0.00005 2.10731 + A31 2.08704 0.00011 0.00015 -0.00054 -0.00039 2.08665 + A32 2.08877 0.00007 0.00010 0.00028 0.00038 2.08915 + A33 2.10915 -0.00019 -0.00019 -0.00000 -0.00019 2.10897 + A34 2.07830 0.00012 0.00019 -0.00030 -0.00011 2.07819 + A35 2.09571 0.00007 -0.00001 0.00031 0.00030 2.09600 + A36 2.09916 0.00002 -0.00002 0.00012 0.00011 2.09927 + A37 2.08851 -0.00004 -0.00001 0.00007 0.00006 2.08857 + A38 2.09551 0.00002 0.00002 -0.00019 -0.00017 2.09534 + A39 2.09734 -0.00004 -0.00005 0.00009 0.00003 2.09737 + A40 2.08890 0.00000 0.00003 -0.00008 -0.00004 2.08885 + A41 2.09693 0.00004 0.00002 -0.00001 0.00001 2.09695 + A42 2.08588 0.00006 0.00019 -0.00037 -0.00018 2.08571 + A43 2.09809 -0.00003 -0.00006 -0.00002 -0.00008 2.09801 + A44 2.09919 -0.00003 -0.00013 0.00039 0.00026 2.09945 + A45 2.09477 -0.00019 -0.00002 0.00014 0.00010 2.09487 + A46 2.09458 0.00012 -0.00003 0.00027 0.00024 2.09482 + A47 2.09345 0.00007 0.00005 -0.00035 -0.00029 2.09316 + A48 2.08371 0.00020 0.00022 -0.00038 -0.00019 2.08352 + A49 2.11605 0.00044 -0.00136 0.00592 0.00455 2.12060 + A50 2.08226 -0.00062 0.00111 -0.00594 -0.00484 2.07742 + A51 2.09636 -0.00011 -0.00029 0.00017 -0.00013 2.09622 + A52 2.09416 0.00012 0.00020 0.00063 0.00084 2.09499 + A53 2.09233 -0.00001 0.00007 -0.00088 -0.00081 2.09153 + A54 2.11405 -0.00010 0.00014 0.00025 0.00038 2.11443 + A55 2.08134 0.00007 -0.00012 -0.00010 -0.00021 2.08113 + A56 2.08750 0.00003 -0.00004 -0.00012 -0.00014 2.08736 + A57 2.06154 0.00014 0.00010 -0.00042 -0.00033 2.06120 + A58 2.10563 -0.00001 -0.00017 0.00125 0.00108 2.10670 + A59 2.11595 -0.00013 0.00007 -0.00078 -0.00070 2.11525 + A60 2.11531 0.00007 -0.00018 0.00063 0.00043 2.11574 + A61 2.08246 -0.00008 0.00010 -0.00088 -0.00078 2.08168 + A62 2.08541 0.00001 0.00008 0.00026 0.00034 2.08576 + A63 1.84193 -0.00245 0.00386 -0.01050 -0.00664 1.83530 + A64 1.93735 0.00002 -0.00015 0.00083 0.00068 1.93803 + A65 1.93228 -0.00001 -0.00004 0.00040 0.00036 1.93264 + A66 1.94297 -0.00004 0.00011 -0.00085 -0.00073 1.94223 + A67 1.87424 0.00001 0.00003 0.00012 0.00014 1.87439 + A68 1.89251 0.00001 0.00004 -0.00009 -0.00005 1.89246 + A69 1.88208 0.00001 0.00002 -0.00042 -0.00041 1.88167 + D1 0.01886 -0.00012 -0.00009 0.00044 0.00035 0.01921 + D2 -3.13269 0.00001 0.00005 0.00063 0.00067 -3.13201 + D3 -3.12674 -0.00016 -0.00017 -0.00105 -0.00122 -3.12795 + D4 0.00490 -0.00003 -0.00003 -0.00086 -0.00089 0.00401 + D5 0.00005 -0.00007 0.00016 -0.00140 -0.00124 -0.00119 + D6 3.13961 -0.00022 -0.00057 -0.00595 -0.00652 3.13309 + D7 -3.13759 -0.00003 0.00024 0.00007 0.00032 -3.13727 + D8 0.00198 -0.00018 -0.00049 -0.00448 -0.00496 -0.00298 + D9 -0.00806 0.00011 -0.00025 0.00280 0.00254 -0.00552 + D10 3.12702 0.00016 0.00004 0.00327 0.00331 3.13034 + D11 -3.13971 -0.00002 -0.00039 0.00261 0.00222 -3.13749 + D12 -0.00462 0.00003 -0.00009 0.00308 0.00299 -0.00163 + D13 -0.02101 0.00009 0.00050 -0.00488 -0.00438 -0.02539 + D14 3.10816 0.00010 0.00126 -0.00271 -0.00146 3.10670 + D15 3.12689 0.00005 0.00021 -0.00534 -0.00513 3.12177 + D16 -0.02712 0.00006 0.00097 -0.00317 -0.00221 -0.02933 + D17 0.04095 -0.00030 -0.00040 0.00384 0.00344 0.04439 + D18 -3.09709 0.00021 0.00214 0.00429 0.00645 -3.09064 + D19 -3.08788 -0.00029 -0.00120 0.00167 0.00046 -3.08742 + D20 0.05727 0.00022 0.00135 0.00212 0.00348 0.06074 + D21 -2.95150 0.00025 -0.00453 0.08108 0.07654 -2.87496 + D22 0.17080 0.00046 -0.00428 0.07660 0.07232 0.24312 + D23 0.17698 0.00025 -0.00372 0.08333 0.07961 0.25659 + D24 -2.98391 0.00045 -0.00348 0.07886 0.07538 -2.90852 + D25 -0.03093 0.00029 0.00010 -0.00081 -0.00072 -0.03165 + D26 3.11270 0.00044 0.00083 0.00376 0.00459 3.11729 + D27 3.10723 -0.00021 -0.00240 -0.00121 -0.00359 3.10364 + D28 -0.03232 -0.00006 -0.00166 0.00336 0.00172 -0.03061 + D29 2.89243 -0.00003 0.00250 -0.09545 -0.09295 2.79948 + D30 -0.24581 0.00046 0.00491 -0.09503 -0.09011 -0.33592 + D31 -0.87151 0.00839 0.00599 0.10800 0.11399 -0.75752 + D32 3.12962 0.00332 -0.00483 0.02875 0.02381 -3.12975 + D33 0.01752 0.00428 -0.00165 0.00784 0.00629 0.02381 + D34 2.19673 0.00033 0.00246 -0.00454 -0.00217 2.19456 + D35 -0.93053 0.00045 0.00159 0.00259 0.00409 -0.92644 + D36 -0.96659 -0.00059 0.00007 0.01037 0.01053 -0.95606 + D37 2.18934 -0.00046 -0.00080 0.01750 0.01679 2.20612 + D38 -0.66807 0.00107 0.00422 -0.08122 -0.07704 -0.74511 + D39 2.50168 0.00199 0.00722 -0.10093 -0.09368 2.40800 + D40 -3.10565 0.00007 -0.00095 0.00652 0.00557 -3.10008 + D41 0.01992 0.00012 -0.00126 0.00992 0.00866 0.02858 + D42 0.02182 -0.00006 -0.00009 -0.00050 -0.00059 0.02123 + D43 -3.13580 -0.00001 -0.00040 0.00291 0.00250 -3.13330 + D44 3.11424 -0.00007 0.00092 -0.00645 -0.00554 3.10871 + D45 -0.03531 -0.00004 0.00052 -0.00530 -0.00478 -0.04009 + D46 -0.01346 0.00006 0.00008 0.00047 0.00055 -0.01291 + D47 3.12017 0.00009 -0.00032 0.00163 0.00131 3.12147 + D48 -0.01687 0.00003 0.00000 0.00051 0.00051 -0.01636 + D49 3.12427 0.00002 0.00005 0.00054 0.00059 3.12487 + D50 3.14077 -0.00002 0.00031 -0.00289 -0.00258 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C 3.627536 6.704166 5.960002 6.734994 6.057916 + 29 C 3.762378 6.454666 5.499654 6.638019 6.205162 + 30 C 5.089417 7.642825 6.508149 7.900341 7.501368 + 31 C 6.046703 8.843340 7.714589 9.046833 8.490259 + 32 C 5.988767 9.042907 8.059848 9.137610 8.407686 + 33 C 4.889486 8.045032 7.250953 8.052671 7.256708 + 34 H 2.869362 6.015669 5.511159 5.945135 5.206460 + 35 H 5.569018 7.757588 6.517330 8.110862 7.880667 + 36 H 7.062732 9.761522 8.541342 10.010937 9.491273 + 37 H 5.219371 8.439004 7.785117 8.356777 7.438409 + 38 S 2.939607 4.980123 4.109214 5.246314 5.134177 + 39 C 7.349107 10.476989 9.489354 10.542101 9.718948 + 40 H 8.121361 11.032506 9.865128 11.212212 10.538469 + 41 H 7.715801 11.044644 10.178188 11.011664 10.026438 + 42 H 7.490926 10.627903 9.711680 10.653203 9.786146 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482398 0.000000 + 28 C 7.695464 7.741911 0.000000 + 29 C 7.396026 7.679532 1.394091 0.000000 + 30 C 8.533922 8.942291 2.406080 1.393003 0.000000 + 31 C 9.756518 10.083237 2.774166 2.411496 1.390083 + 32 C 9.999568 10.150703 2.427029 2.810252 2.425504 + 33 C 9.029823 9.040262 1.388058 2.409744 2.772254 + 34 H 7.029150 6.919394 1.084938 2.152716 3.391514 + 35 H 8.580766 9.145326 3.391675 2.151856 1.084951 + 36 H 10.644559 11.049689 3.859919 3.390199 2.141470 + 37 H 9.431115 9.297358 2.139956 3.389104 3.857968 + 38 S 5.886028 6.285264 2.776934 1.781238 2.742488 + 39 C 11.434865 11.539590 3.808908 4.314667 3.804137 + 40 H 11.945290 12.238821 4.513863 4.814596 4.082170 + 41 H 12.035123 11.979603 4.361692 4.812470 4.232831 + 42 H 11.587604 11.627016 4.031062 4.821701 4.569211 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394682 0.000000 + 33 C 2.394532 1.397423 0.000000 + 34 H 3.859078 3.406132 2.146280 0.000000 + 35 H 2.147120 3.403548 3.856783 4.291601 0.000000 + 36 H 1.085815 2.149420 3.382630 4.944834 2.460329 + 37 H 3.381553 2.150864 1.085770 2.460266 4.942409 + 38 S 4.042558 4.590342 4.063965 2.926600 2.869580 + 39 C 2.520156 1.504422 2.528611 4.674018 4.666258 + 40 H 2.735079 2.153883 3.339305 5.436980 4.785875 + 41 H 2.950735 2.151554 3.140448 5.216712 5.027192 + 42 H 3.411663 2.156095 2.651043 4.710186 5.515373 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.284601 0.000000 + 38 S 4.883445 4.916784 0.000000 + 39 C 2.721740 2.732884 6.094551 0.000000 + 40 H 2.583018 3.637597 6.567330 1.093161 0.000000 + 41 H 2.989607 3.312486 6.550207 1.095174 1.763577 + 42 H 3.754848 2.415435 6.581709 1.092138 1.772753 + 41 42 + 41 H 0.000000 + 42 H 1.767458 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.182476 -2.650570 2.310355 + 2 6 0 -2.541075 -2.460925 2.536703 + 3 6 0 -3.321827 -1.826011 1.578719 + 4 6 0 -2.771892 -1.362073 0.383863 + 5 6 0 -1.402055 -1.533662 0.204009 + 6 6 0 -0.604013 -2.183636 1.135180 + 7 1 0 -0.566212 -3.156067 3.045666 + 8 1 0 -2.993942 -2.815886 3.456111 + 9 1 0 -4.384404 -1.679557 1.735091 + 10 1 0 0.455589 -2.321247 0.956282 + 11 53 0 -0.419976 -0.784293 -1.542010 + 12 6 0 -3.671460 -0.707311 -0.670024 + 13 8 0 -3.155087 -0.598996 -1.811520 + 14 8 0 -4.813853 -0.373934 -0.315754 + 15 6 0 1.703422 -0.610145 -1.181372 + 16 6 0 2.186937 -0.102807 -0.032152 + 17 6 0 3.684267 -0.035055 0.056454 + 18 6 0 4.345774 1.161992 0.352877 + 19 6 0 4.451510 -1.178357 -0.183370 + 20 6 0 5.733522 1.217847 0.382671 + 21 1 0 3.767460 2.058406 0.549669 + 22 6 0 5.841806 -1.125708 -0.144057 + 23 1 0 3.948596 -2.115591 -0.395411 + 24 6 0 6.488037 0.073123 0.135764 + 25 1 0 6.228591 2.158758 0.599152 + 26 1 0 6.418989 -2.025806 -0.328238 + 27 1 0 7.571493 0.116248 0.167378 + 28 6 0 0.211059 2.510357 -0.004201 + 29 6 0 0.066880 1.530622 0.977033 + 30 6 0 -1.162615 1.376656 1.613502 + 31 6 0 -2.235627 2.187898 1.262979 + 32 6 0 -2.113196 3.154986 0.265537 + 33 6 0 -0.873084 3.299814 -0.362106 + 34 1 0 1.163736 2.638875 -0.507172 + 35 1 0 -1.292952 0.603250 2.363151 + 36 1 0 -3.190751 2.048251 1.760202 + 37 1 0 -0.752719 4.044502 -1.143035 + 38 16 0 1.443994 0.531197 1.503832 + 39 6 0 -3.283639 4.021382 -0.112228 + 40 1 0 -4.204106 3.434467 -0.169435 + 41 1 0 -3.441858 4.806512 0.634727 + 42 1 0 -3.122715 4.506191 -1.077541 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2563889 0.1144989 0.1029192 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3369.3616704235 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3369.3250941501 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3369.3197219673 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.00D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 7.58D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999526 0.029333 0.007103 0.006025 Ang= 3.53 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37892748. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 894. + Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 2411 123. + Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 894. + Iteration 1 A^-1*A deviation from orthogonality is 1.15D-11 for 1337 1296. + Error on total polarization charges = 0.06518 + SCF Done: E(RwB97XD) = -8316.25123016 A.U. after 19 cycles + NFock= 19 Conv=0.32D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000021469 0.000162139 0.000028972 + 2 6 -0.000183880 -0.000108208 -0.000099692 + 3 6 -0.000027728 -0.000413174 -0.000119998 + 4 6 0.000328813 0.001249539 0.000020203 + 5 6 0.000167922 -0.000275652 0.000429898 + 6 6 -0.000096245 0.000011457 0.000227993 + 7 1 -0.000002276 -0.000012933 -0.000007870 + 8 1 0.000001999 -0.000023003 -0.000020560 + 9 1 -0.000006913 0.000016188 0.000047763 + 10 1 -0.000107600 -0.000063556 0.000182387 + 11 53 -0.000389360 -0.000466125 -0.000483655 + 12 6 -0.000395934 -0.000828000 -0.000020568 + 13 8 -0.000295161 0.000418569 0.000234954 + 14 8 0.000363806 0.000215875 -0.000408392 + 15 6 -0.000361203 0.000740974 0.002173286 + 16 6 0.001027822 0.001187420 0.000704357 + 17 6 0.000304771 -0.000266789 -0.000168939 + 18 6 -0.000317855 0.000127422 -0.000035153 + 19 6 -0.000051228 -0.000122423 -0.000161239 + 20 6 0.000006760 -0.000056165 -0.000000022 + 21 1 -0.000020912 0.000048965 0.000048859 + 22 6 -0.000050669 0.000065690 0.000001540 + 23 1 0.000084499 0.000010397 -0.000036164 + 24 6 -0.000127797 -0.000020785 0.000037096 + 25 1 -0.000038298 -0.000041696 0.000004211 + 26 1 -0.000051563 0.000026357 0.000003142 + 27 1 -0.000031817 0.000003491 -0.000013316 + 28 6 0.000133816 -0.000173696 -0.000206335 + 29 6 0.000147254 0.000885939 -0.000003239 + 30 6 -0.000310958 -0.000337641 0.000060507 + 31 6 0.000245113 -0.000251275 0.000261356 + 32 6 -0.000033929 -0.000097238 -0.000466219 + 33 6 -0.000044307 0.000015948 0.000054638 + 34 1 -0.000000035 0.000030679 0.000019338 + 35 1 0.000061250 0.000107122 0.000158792 + 36 1 0.000092283 -0.000054761 -0.000065612 + 37 1 0.000009062 -0.000033886 0.000008426 + 38 16 -0.000003733 -0.001699446 -0.002443080 + 39 6 0.000007159 0.000005058 0.000043289 + 40 1 -0.000009482 -0.000002113 0.000010849 + 41 1 0.000011727 0.000004696 -0.000011713 + 42 1 -0.000056641 0.000014641 0.000009910 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002443080 RMS 0.000433501 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003129430 RMS 0.000505165 + Search for a local minimum. + Step number 7 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 3 4 6 7 + DE= -6.19D-04 DEPred=-5.53D-04 R= 1.12D+00 + TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 1.1892D-01 8.9207D-01 + Trust test= 1.12D+00 RLast= 2.97D-01 DXMaxT set to 1.19D-01 + ITU= 1 0 -1 1 0 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00001 0.00266 0.00462 0.00609 0.01114 + Eigenvalues --- 0.01663 0.01702 0.01735 0.01741 0.01759 + Eigenvalues --- 0.01766 0.01822 0.01855 0.01980 0.02113 + Eigenvalues --- 0.02204 0.02305 0.02345 0.02399 0.02420 + Eigenvalues --- 0.02504 0.02537 0.02549 0.02593 0.02678 + Eigenvalues --- 0.02712 0.02784 0.02874 0.02880 0.02912 + Eigenvalues --- 0.02955 0.03059 0.03413 0.05558 0.05751 + Eigenvalues --- 0.06318 0.08544 0.09741 0.10533 0.10698 + Eigenvalues --- 0.11094 0.11168 0.11181 0.11371 0.11552 + Eigenvalues --- 0.11601 0.11879 0.12159 0.12212 0.12227 + Eigenvalues --- 0.12233 0.12473 0.12582 0.12642 0.14059 + Eigenvalues --- 0.14501 0.14584 0.15420 0.17178 0.18195 + Eigenvalues --- 0.18500 0.18719 0.18869 0.19243 0.19272 + Eigenvalues --- 0.19486 0.19542 0.19925 0.19955 0.20270 + Eigenvalues --- 0.20643 0.21677 0.23256 0.24609 0.25339 + Eigenvalues --- 0.26921 0.28009 0.28212 0.28663 0.29362 + Eigenvalues --- 0.32525 0.33011 0.33633 0.34186 0.34669 + Eigenvalues --- 0.35823 0.36026 0.36076 0.36105 0.36133 + Eigenvalues --- 0.36158 0.36216 0.36249 0.36270 0.36291 + Eigenvalues --- 0.36433 0.36469 0.36567 0.38320 0.40043 + Eigenvalues --- 0.42273 0.42291 0.42516 0.42580 0.42702 + Eigenvalues --- 0.46896 0.47378 0.47770 0.47789 0.48026 + Eigenvalues --- 0.48120 0.50838 0.51583 0.51612 0.51719 + Eigenvalues --- 0.55745 0.56133 0.79583 1.06633 2.06953 + RFO step: Lambda=-8.88671771D-04 EMin=-6.12963813D-06 + Quartic linear search produced a step of 0.62615. + Iteration 1 RMS(Cart)= 0.26527435 RMS(Int)= 0.00903294 + Iteration 2 RMS(Cart)= 0.04839915 RMS(Int)= 0.00029248 + Iteration 3 RMS(Cart)= 0.00088686 RMS(Int)= 0.00009748 + Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00009748 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62732 0.00005 -0.00018 -0.00003 -0.00022 2.62710 + R2 2.62779 0.00001 -0.00008 -0.00051 -0.00059 2.62720 + R3 2.04928 -0.00000 0.00001 0.00008 0.00009 2.04937 + R4 2.62558 -0.00014 0.00009 -0.00054 -0.00045 2.62513 + R5 2.04963 -0.00001 0.00005 0.00006 0.00011 2.04974 + R6 2.63571 0.00008 -0.00016 0.00088 0.00072 2.63643 + R7 2.04839 0.00002 -0.00001 0.00006 0.00006 2.04845 + R8 2.63089 0.00012 0.00031 0.00110 0.00143 2.63232 + R9 2.89604 0.00025 0.00087 0.00112 0.00198 2.89802 + R10 2.62285 0.00011 0.00069 0.00151 0.00221 2.62506 + R11 4.04181 0.00033 0.00377 0.00880 0.01258 4.05439 + R12 2.04728 -0.00014 -0.00018 -0.00019 -0.00037 2.04691 + R13 4.08339 0.00063 0.00382 -0.00968 -0.00586 4.07753 + R14 2.37639 -0.00024 -0.00040 -0.00262 -0.00302 2.37337 + R15 2.34639 -0.00044 0.00059 0.00111 0.00170 2.34809 + R16 2.54369 -0.00175 -0.00107 -0.00499 -0.00607 2.53762 + R17 2.83738 -0.00033 -0.00131 -0.00241 -0.00372 2.83366 + R18 3.43970 -0.00272 0.00092 -0.00446 -0.00354 3.43616 + R19 2.64452 -0.00013 -0.00002 0.00037 0.00035 2.64488 + R20 2.64110 -0.00001 -0.00013 0.00015 0.00002 2.64112 + R21 2.62519 -0.00013 -0.00047 -0.00051 -0.00098 2.62421 + R22 2.04992 0.00006 0.00011 0.00013 0.00024 2.05016 + R23 2.63021 -0.00017 0.00027 -0.00012 0.00015 2.63036 + R24 2.04954 -0.00003 0.00015 -0.00006 0.00009 2.04963 + R25 2.63252 -0.00004 0.00039 0.00012 0.00050 2.63303 + R26 2.05039 -0.00005 0.00005 0.00000 0.00006 2.05045 + R27 2.62741 -0.00003 -0.00012 -0.00015 -0.00028 2.62713 + R28 2.05037 -0.00005 0.00003 -0.00001 0.00002 2.05039 + R29 2.04993 -0.00003 0.00001 -0.00005 -0.00004 2.04989 + R30 2.63445 -0.00007 0.00012 -0.00046 -0.00035 2.63410 + R31 2.62305 0.00006 -0.00020 0.00027 0.00007 2.62312 + R32 2.05024 -0.00000 -0.00000 0.00002 0.00002 2.05026 + R33 2.63239 0.00006 -0.00002 0.00024 0.00022 2.63261 + R34 3.36605 -0.00014 0.00070 0.00052 0.00122 3.36727 + R35 2.62688 -0.00044 0.00046 0.00006 0.00052 2.62740 + R36 2.05026 0.00001 0.00042 0.00011 0.00053 2.05079 + R37 2.63557 0.00022 -0.00049 -0.00010 -0.00059 2.63498 + R38 2.05189 -0.00010 -0.00014 -0.00023 -0.00037 2.05152 + R39 2.64075 0.00007 -0.00010 -0.00037 -0.00046 2.64028 + R40 2.84295 0.00004 0.00011 0.00049 0.00060 2.84354 + R41 2.05181 -0.00003 0.00001 -0.00002 -0.00002 2.05179 + R42 2.06577 0.00001 -0.00007 -0.00008 -0.00015 2.06563 + R43 2.06958 -0.00000 0.00005 0.00018 0.00023 2.06981 + R44 2.06384 -0.00001 0.00007 0.00012 0.00019 2.06403 + A1 2.09241 0.00009 -0.00062 -0.00108 -0.00171 2.09070 + A2 2.10425 -0.00004 0.00027 0.00022 0.00049 2.10474 + A3 2.08651 -0.00005 0.00035 0.00088 0.00123 2.08774 + A4 2.09347 -0.00000 -0.00011 -0.00043 -0.00055 2.09291 + A5 2.09598 -0.00000 0.00027 0.00019 0.00046 2.09644 + A6 2.09370 0.00001 -0.00016 0.00022 0.00007 2.09377 + A7 2.11895 0.00002 0.00068 0.00170 0.00239 2.12134 + A8 2.10962 -0.00004 -0.00034 -0.00036 -0.00070 2.10892 + A9 2.05460 0.00002 -0.00034 -0.00134 -0.00168 2.05292 + A10 2.04612 -0.00001 -0.00014 -0.00041 -0.00055 2.04557 + A11 2.09416 -0.00021 -0.00124 -0.00637 -0.00765 2.08651 + A12 2.14287 0.00022 0.00140 0.00666 0.00803 2.15089 + A13 2.13742 0.00000 -0.00098 -0.00234 -0.00335 2.13407 + A14 2.11071 -0.00148 0.00375 0.00947 0.01314 2.12386 + A15 2.03504 0.00148 -0.00278 -0.00701 -0.00987 2.02517 + A16 2.07720 -0.00009 0.00112 0.00268 0.00381 2.08102 + A17 2.09875 -0.00012 -0.00104 -0.00125 -0.00230 2.09644 + A18 2.10721 0.00022 -0.00009 -0.00142 -0.00153 2.10569 + A19 1.92112 0.00313 0.02876 0.08248 0.11123 2.03235 + A20 2.00424 0.00031 0.00004 0.00320 0.00323 2.00747 + A21 2.04717 0.00027 -0.00101 -0.00129 -0.00230 2.04487 + A22 2.23149 -0.00056 0.00091 -0.00174 -0.00083 2.23066 + A23 2.12451 0.00138 -0.00055 0.03502 0.03446 2.15897 + A24 2.01043 0.00074 -0.00170 0.00232 0.00043 2.01086 + A25 2.35338 -0.00237 -0.01045 -0.03250 -0.04313 2.31025 + A26 1.91933 0.00163 0.01230 0.03040 0.04250 1.96183 + A27 2.12057 -0.00055 -0.00092 -0.00367 -0.00462 2.11595 + A28 2.09487 0.00024 0.00074 0.00431 0.00502 2.09989 + A29 2.06757 0.00031 0.00012 -0.00081 -0.00070 2.06687 + A30 2.10731 -0.00018 0.00003 0.00057 0.00060 2.10792 + A31 2.08665 0.00011 -0.00024 0.00005 -0.00020 2.08645 + 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2.469750 4.286990 4.940758 0.000000 + 11 I 3.024720 5.164541 5.987097 5.238353 3.050131 + 12 C 3.857928 5.428993 4.678475 2.680570 4.726967 + 13 O 4.222171 6.077788 5.711869 3.890736 4.884415 + 14 O 4.805383 6.086381 4.839942 2.460361 5.760050 + 15 C 3.843514 5.674443 7.151198 6.948449 3.265463 + 16 C 3.891983 5.391482 7.036846 7.148298 3.221264 + 17 C 5.254207 6.518126 8.357808 8.620857 4.451381 + 18 C 6.241932 7.390793 9.117972 9.355967 5.536553 + 19 C 5.858070 7.035506 9.073495 9.457757 4.914778 + 20 C 7.528220 8.572745 10.411925 10.733265 6.750523 + 21 H 6.173423 7.314760 8.823227 8.958734 5.622428 + 22 C 7.214637 8.267795 10.373512 10.824610 6.251707 + 23 H 5.452112 6.650534 8.731547 9.139147 4.464740 + 24 C 7.958067 8.970710 10.990692 11.410057 7.062673 + 25 H 8.339348 9.328288 11.077559 11.372985 7.621519 + 26 H 7.824345 8.816146 11.006874 11.522693 6.814907 + 27 H 9.019769 9.968491 12.028913 12.489759 8.106919 + 28 C 4.769792 6.314277 6.949868 6.335192 4.815310 + 29 C 3.677037 5.001396 5.770961 5.541987 3.746246 + 30 C 3.535399 4.546495 4.791520 4.517780 3.953906 + 31 C 4.552926 5.583810 5.262868 4.437704 5.134821 + 32 C 5.482318 6.792683 6.535410 5.391932 5.971110 + 33 C 5.547725 7.082212 7.264501 6.256251 5.808348 + 34 H 5.267963 6.893408 7.783346 7.231544 5.115246 + 35 H 3.057711 3.631163 3.906771 4.117415 3.548028 + 36 H 4.897540 5.639003 4.865736 3.971350 5.625842 + 37 H 6.482595 8.112846 8.282751 7.115407 6.700520 + 38 S 3.388293 4.438309 5.943987 6.330108 2.967920 + 39 C 6.741131 7.997023 7.365505 5.893390 7.332308 + 40 H 6.676824 7.857495 6.913272 5.220503 7.399900 + 41 H 7.447527 8.513481 7.849980 6.560681 8.017491 + 42 H 7.331027 8.771329 8.228976 6.613161 7.864144 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.404978 0.000000 + 13 O 2.812750 1.255933 0.000000 + 14 O 4.614848 1.242557 2.243788 0.000000 + 15 C 2.157734 5.442611 4.926731 6.604036 0.000000 + 16 C 3.110373 6.018802 5.733163 7.093540 1.342852 + 17 C 4.474437 7.499302 7.152713 8.569880 2.401533 + 18 C 5.479928 8.269530 7.975478 9.244425 3.537060 + 19 C 5.081672 8.317114 7.877870 9.459995 2.962109 + 20 C 6.738918 9.631632 9.287599 10.617874 4.694320 + 21 H 5.469972 7.926737 7.723162 8.804230 3.805611 + 22 C 6.424203 9.676908 9.209118 10.810402 4.282856 + 23 H 4.729322 8.008688 7.537181 9.197143 2.790698 + 24 C 7.151017 10.273738 9.849014 11.340686 5.002543 + 25 H 7.562084 10.298553 9.989488 11.219547 5.600390 + 26 H 7.056491 10.373010 9.859309 11.541823 4.977609 + 27 H 8.208914 11.350078 10.905995 12.415583 6.057412 + 28 C 3.726029 5.055328 4.980578 5.740500 3.542552 + 29 C 3.545756 4.764429 4.931867 5.485650 3.430725 + 30 C 4.100960 4.262190 4.772833 4.747716 4.534448 + 31 C 4.735126 4.081267 4.677773 4.249516 5.485726 + 32 C 4.881175 4.414506 4.727647 4.566733 5.572262 + 33 C 4.394784 4.878550 4.864355 5.311790 4.689444 + 34 H 3.834210 5.758829 5.482887 6.549478 3.142836 + 35 H 4.448121 4.449188 5.122472 4.912635 4.906947 + 36 H 5.463349 4.156401 4.983712 4.043151 6.407112 + 37 H 4.933926 5.487817 5.299592 5.880090 5.157103 + 38 S 3.793577 5.789569 5.882685 6.680990 2.898368 + 39 C 6.035780 4.934157 5.281524 4.741479 6.923235 + 40 H 6.160873 4.436475 4.943892 4.004928 7.337786 + 41 H 6.968855 5.909676 6.336865 5.650024 7.686747 + 42 H 6.175568 5.264400 5.380171 5.120725 7.039537 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499509 0.000000 + 18 C 2.526661 1.399609 0.000000 + 19 C 2.513471 1.397620 2.402992 0.000000 + 20 C 3.802821 2.424098 1.388672 2.775719 0.000000 + 21 H 2.733624 2.152536 1.084900 3.388315 2.144139 + 22 C 3.797401 2.425940 2.777569 1.391928 2.404025 + 23 H 2.704574 2.145518 3.385219 1.084616 3.860308 + 24 C 4.306416 2.807719 2.412861 2.411876 1.393338 + 25 H 4.668843 3.403171 2.144127 3.860746 1.085050 + 26 H 4.659205 3.404228 3.862522 2.146821 3.390431 + 27 H 5.391093 3.892471 3.395969 3.396521 2.153936 + 28 C 3.170012 4.096627 4.085087 5.417038 5.372585 + 29 C 2.832207 3.960696 4.162725 5.243588 5.524191 + 30 C 4.049447 5.255063 5.484072 6.484897 6.829185 + 31 C 5.169796 6.364545 6.482728 7.635432 7.803835 + 32 C 5.381670 6.470481 6.455759 7.774310 7.719509 + 33 C 4.509997 5.449026 5.360441 6.751495 6.578242 + 34 H 2.782602 3.425982 3.319974 4.717974 4.538092 + 35 H 4.362885 5.573509 5.912793 6.701412 7.237978 + 36 H 6.112313 7.341988 7.489523 8.585521 8.808734 + 37 H 5.095144 5.879795 5.684137 7.140629 6.785704 + 38 S 1.818337 2.762854 3.201561 3.915455 4.521038 + 39 C 6.833687 7.899325 7.823274 9.198391 9.035488 + 40 H 7.345981 8.531946 8.591300 9.787107 9.856737 + 41 H 7.442716 8.409614 8.182789 9.756975 9.334141 + 42 H 7.074493 8.072842 7.969201 9.338707 9.125467 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862443 0.000000 + 23 H 4.283626 2.151128 0.000000 + 24 C 3.393209 1.390217 3.394507 0.000000 + 25 H 2.462890 3.389258 4.945337 2.152295 0.000000 + 26 H 4.947390 1.085017 2.472308 2.150618 4.290218 + 27 H 4.288023 2.152237 4.292505 1.084753 2.482467 + 28 C 3.347162 6.447970 5.806714 6.434484 5.725875 + 29 C 3.524709 6.381224 5.520772 6.504535 5.984702 + 30 C 4.811582 7.658486 6.664289 7.812847 7.248191 + 31 C 5.703116 8.787929 7.838449 8.867337 8.124072 + 32 C 5.619349 8.855890 8.059218 8.836982 7.958176 + 33 C 4.549085 7.758543 7.118897 7.688452 6.815907 + 34 H 2.665425 5.646892 5.206488 5.577359 4.905218 + 35 H 5.338121 7.896685 6.791139 8.136533 7.708856 + 36 H 6.711704 9.760385 8.737282 9.865216 9.120668 + 37 H 4.885266 8.050656 7.558492 7.899626 6.942027 + 38 S 2.914938 5.052972 4.181816 5.306454 5.156040 + 39 C 6.950478 10.253736 9.484631 10.185789 9.193934 + 40 H 7.768577 10.919209 9.971749 10.955433 10.086115 + 41 H 7.229770 10.744931 10.125762 10.560144 9.381799 + 42 H 7.124698 10.348216 9.641386 10.256865 9.261611 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482829 0.000000 + 28 C 7.447653 7.424914 0.000000 + 29 C 7.347776 7.537174 1.393906 0.000000 + 30 C 8.597702 8.841198 2.405825 1.393118 0.000000 + 31 C 9.751562 9.877682 2.773800 2.411721 1.390360 + 32 C 9.845476 9.813170 2.427705 2.811235 2.426018 + 33 C 8.755715 8.642429 1.388094 2.409436 2.771335 + 34 H 6.650455 6.542691 1.084949 2.153109 3.391664 + 35 H 8.782685 9.164700 3.391948 2.152790 1.085230 + 36 H 10.707922 10.876842 3.859334 3.389902 2.140973 + 37 H 9.039732 8.796014 2.138974 3.388204 3.856999 + 38 S 5.968370 6.348641 2.787373 1.781883 2.732732 + 39 C 11.245557 11.132585 3.809619 4.315938 3.805348 + 40 H 11.879037 11.936368 4.521566 4.820866 4.081770 + 41 H 11.771110 11.466559 4.353344 4.809118 4.239874 + 42 H 11.326798 11.174945 4.034357 4.824007 4.568578 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394370 0.000000 + 33 C 2.393149 1.397177 0.000000 + 34 H 3.858703 3.406319 2.145981 0.000000 + 35 H 2.147168 3.403801 3.856002 4.292527 0.000000 + 36 H 1.085618 2.149072 3.381347 4.944232 2.459100 + 37 H 3.380539 2.150869 1.085762 2.458224 4.941522 + 38 S 4.035568 4.590728 4.070560 2.945497 2.854477 + 39 C 2.520959 1.504738 2.528790 4.673917 4.667199 + 40 H 2.730580 2.155277 3.346014 5.445788 4.782341 + 41 H 2.962355 2.152061 3.131276 5.204329 5.038383 + 42 H 3.409554 2.156321 2.654502 4.713474 5.513318 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283923 0.000000 + 38 S 4.872439 4.925898 0.000000 + 39 C 2.723079 2.733444 6.094812 0.000000 + 40 H 2.571243 3.646698 6.573011 1.093083 0.000000 + 41 H 3.011899 3.299141 6.539915 1.095295 1.763649 + 42 H 3.751227 2.421463 6.588235 1.092236 1.772488 + 41 42 + 41 H 0.000000 + 42 H 1.766752 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.784906 -1.920998 2.763471 + 2 6 0 -3.125885 -1.554567 2.750711 + 3 6 0 -3.714991 -1.123199 1.568918 + 4 6 0 -2.989273 -1.037619 0.380464 + 5 6 0 -1.639557 -1.378046 0.432619 + 6 6 0 -1.034387 -1.835434 1.596332 + 7 1 0 -1.317043 -2.270950 3.677110 + 8 1 0 -3.715402 -1.615432 3.659166 + 9 1 0 -4.761976 -0.843905 1.539714 + 10 1 0 0.012142 -2.114765 1.601408 + 11 53 0 -0.377233 -1.249793 -1.297473 + 12 6 0 -3.698998 -0.609820 -0.909926 + 13 8 0 -3.083584 -0.882779 -1.970174 + 14 8 0 -4.807724 -0.061309 -0.792416 + 15 6 0 1.731277 -0.975495 -0.930367 + 16 6 0 2.222807 -0.299188 0.120470 + 17 6 0 3.712269 -0.126085 0.128655 + 18 6 0 4.295307 1.136777 0.284066 + 19 6 0 4.551531 -1.227545 -0.060467 + 20 6 0 5.673753 1.294909 0.226693 + 21 1 0 3.661449 2.002696 0.443494 + 22 6 0 5.933757 -1.071167 -0.110086 + 23 1 0 4.111900 -2.213664 -0.163839 + 24 6 0 6.500313 0.190641 0.029762 + 25 1 0 6.105790 2.284302 0.335226 + 26 1 0 6.567393 -1.940168 -0.253626 + 27 1 0 7.577319 0.314582 -0.007474 + 28 6 0 0.421817 2.265655 -0.355962 + 29 6 0 0.186358 1.543376 0.812731 + 30 6 0 -1.027630 1.697991 1.478392 + 31 6 0 -1.987136 2.574385 0.984039 + 32 6 0 -1.770438 3.295276 -0.189684 + 33 6 0 -0.553604 3.118924 -0.853249 + 34 1 0 1.358218 2.144866 -0.890450 + 35 1 0 -1.237308 1.115830 2.369935 + 36 1 0 -2.930041 2.679567 1.511707 + 37 1 0 -0.363019 3.660998 -1.774504 + 38 16 0 1.424956 0.494777 1.548546 + 39 6 0 -2.815788 4.240790 -0.716451 + 40 1 0 -3.817817 3.815404 -0.617381 + 41 1 0 -2.803324 5.183004 -0.158107 + 42 1 0 -2.643350 4.475580 -1.769123 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2540433 0.1130460 0.1011632 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3349.9066479268 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3349.8704972604 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3349.8652723128 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.06D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.12D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.995428 0.090346 0.016386 0.026320 Ang= 10.96 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38685843. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3591. + Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 2408 2007. + Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3591. + Iteration 1 A^-1*A deviation from orthogonality is 1.97D-14 for 1882 1864. + Error on total polarization charges = 0.06481 + SCF Done: E(RwB97XD) = -8316.25116380 A.U. after 19 cycles + NFock= 19 Conv=0.75D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.28 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000120701 0.000203279 -0.000097446 + 2 6 -0.000240154 -0.000141453 -0.000024774 + 3 6 0.000042298 0.000019722 0.000502936 + 4 6 0.000109976 0.001215017 -0.000262973 + 5 6 0.001238303 -0.001275802 0.000806643 + 6 6 -0.000128930 -0.000537976 0.000481581 + 7 1 0.000013086 -0.000088968 -0.000080334 + 8 1 -0.000009688 0.000051310 -0.000011492 + 9 1 0.000010577 0.000016991 0.000056523 + 10 1 -0.000637819 -0.000376411 0.000031467 + 11 53 -0.000273315 0.000346840 -0.002017344 + 12 6 0.000034090 0.000119849 -0.000493052 + 13 8 0.000686211 -0.000068978 -0.000106766 + 14 8 0.000171455 0.000097315 0.000392746 + 15 6 -0.002051711 0.000299355 0.002772035 + 16 6 0.000230938 0.001251786 0.001481942 + 17 6 0.000619670 -0.000573898 -0.000014924 + 18 6 -0.000810892 -0.000036809 0.000476643 + 19 6 -0.000119911 -0.000295285 -0.000170620 + 20 6 0.000502692 -0.000120418 -0.000110646 + 21 1 -0.000011981 0.000132200 -0.000114503 + 22 6 -0.000163699 -0.000150128 -0.000094484 + 23 1 0.000196284 -0.000011975 0.000011339 + 24 6 -0.000273951 0.000165720 0.000137706 + 25 1 -0.000088115 -0.000092170 0.000054172 + 26 1 -0.000046065 0.000030032 0.000052911 + 27 1 -0.000054891 -0.000012436 -0.000006776 + 28 6 0.000466435 -0.000369852 0.000070213 + 29 6 0.000265259 0.001179026 0.000689676 + 30 6 -0.000800265 -0.000157884 0.000104233 + 31 6 0.000583660 -0.001054358 0.000062600 + 32 6 -0.000245185 0.000240553 -0.000824097 + 33 6 -0.000519722 0.000010472 0.000291150 + 34 1 -0.000105611 0.000203097 0.000104913 + 35 1 0.000033310 0.000382034 0.000284605 + 36 1 -0.000190341 -0.000138571 0.000015941 + 37 1 0.000003247 0.000005652 0.000000718 + 38 16 0.001433838 -0.000459197 -0.004403398 + 39 6 0.000061519 0.000073973 -0.000030216 + 40 1 -0.000020041 -0.000023959 -0.000004279 + 41 1 0.000020766 -0.000044043 -0.000001162 + 42 1 -0.000052030 -0.000013653 -0.000013405 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004403398 RMS 0.000677106 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003674434 RMS 0.000726938 + Search for a local minimum. + Step number 8 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 7 8 + DE= 6.64D-05 DEPred=-5.69D-04 R=-1.17D-01 + Trust test=-1.17D-01 RLast= 5.04D-01 DXMaxT set to 5.95D-02 + ITU= -1 1 0 -1 1 0 1 0 + Eigenvalues --- -0.00001 0.00267 0.00545 0.00625 0.01493 + Eigenvalues --- 0.01678 0.01702 0.01732 0.01742 0.01760 + Eigenvalues --- 0.01803 0.01853 0.01874 0.02014 0.02119 + Eigenvalues --- 0.02262 0.02305 0.02350 0.02420 0.02461 + Eigenvalues --- 0.02507 0.02548 0.02588 0.02618 0.02707 + Eigenvalues --- 0.02719 0.02800 0.02874 0.02912 0.02928 + Eigenvalues --- 0.02960 0.03085 0.03386 0.05558 0.05751 + Eigenvalues --- 0.06314 0.08555 0.09730 0.10537 0.10697 + Eigenvalues --- 0.11163 0.11171 0.11223 0.11359 0.11586 + Eigenvalues --- 0.11730 0.11911 0.12162 0.12214 0.12226 + Eigenvalues --- 0.12233 0.12473 0.12587 0.12656 0.14307 + Eigenvalues --- 0.14500 0.14586 0.16559 0.17177 0.18187 + Eigenvalues --- 0.18489 0.18674 0.18855 0.19246 0.19275 + Eigenvalues --- 0.19481 0.19546 0.19760 0.19962 0.20264 + Eigenvalues --- 0.20646 0.21704 0.22180 0.24671 0.25301 + Eigenvalues --- 0.26576 0.27789 0.28222 0.28679 0.29310 + Eigenvalues --- 0.32534 0.32999 0.33633 0.34186 0.34669 + Eigenvalues --- 0.35825 0.36025 0.36074 0.36104 0.36132 + Eigenvalues --- 0.36157 0.36213 0.36249 0.36270 0.36293 + Eigenvalues --- 0.36430 0.36467 0.36580 0.38206 0.40038 + Eigenvalues --- 0.42272 0.42291 0.42512 0.42579 0.42678 + Eigenvalues --- 0.46847 0.47372 0.47762 0.47788 0.48024 + Eigenvalues --- 0.48101 0.50529 0.51594 0.51605 0.51719 + Eigenvalues --- 0.55645 0.56045 0.79466 1.06727 2.06391 + Eigenvalue 1 is -6.16D-06 should be greater than 0.000000 Eigenvector: + D94 D93 D95 D91 D90 + 1 -0.42425 -0.41600 -0.40781 -0.40741 -0.39916 + D92 D85 D89 D83 D88 + 1 -0.39098 -0.02110 0.02075 -0.01889 0.01875 + Use linear search instead of GDIIS. + Linear search step of 0.084 exceeds DXMaxT= 0.059 but not scaled. + RFO step: Lambda=-2.97815895D-04 EMin=-1.00000000D-04 + Quartic linear search produced a step of -0.57352. + Iteration 1 RMS(Cart)= 0.13121091 RMS(Int)= 0.00371049 + Iteration 2 RMS(Cart)= 0.00633962 RMS(Int)= 0.00003963 + Iteration 3 RMS(Cart)= 0.00001918 RMS(Int)= 0.00003709 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003709 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62710 0.00027 0.00013 0.00019 0.00032 2.62742 + R2 2.62720 -0.00001 0.00034 -0.00012 0.00022 2.62743 + R3 2.04937 -0.00001 -0.00005 0.00002 -0.00003 2.04934 + R4 2.62513 -0.00008 0.00026 -0.00008 0.00018 2.62531 + R5 2.04974 -0.00002 -0.00006 -0.00000 -0.00007 2.04968 + R6 2.63643 0.00031 -0.00041 0.00032 -0.00009 2.63634 + R7 2.04845 -0.00000 -0.00003 0.00007 0.00004 2.04848 + R8 2.63232 -0.00093 -0.00082 0.00012 -0.00070 2.63162 + R9 2.89802 -0.00029 -0.00114 0.00058 -0.00056 2.89746 + R10 2.62506 0.00022 -0.00127 0.00016 -0.00110 2.62396 + R11 4.05439 0.00049 -0.00721 0.00627 -0.00094 4.05345 + R12 2.04691 -0.00059 0.00021 -0.00038 -0.00017 2.04674 + R13 4.07753 -0.00090 0.00336 -0.00484 -0.00148 4.07605 + R14 2.37337 0.00039 0.00173 -0.00043 0.00130 2.37467 + R15 2.34809 -0.00003 -0.00098 -0.00006 -0.00103 2.34706 + R16 2.53762 -0.00131 0.00348 -0.00388 -0.00040 2.53723 + R17 2.83366 -0.00048 0.00213 -0.00126 0.00087 2.83453 + R18 3.43616 -0.00365 0.00203 -0.01193 -0.00990 3.42626 + R19 2.64488 -0.00017 -0.00020 -0.00013 -0.00033 2.64454 + R20 2.64112 0.00008 -0.00001 -0.00011 -0.00012 2.64100 + R21 2.62421 0.00012 0.00056 0.00007 0.00063 2.62484 + R22 2.05016 0.00005 -0.00014 0.00007 -0.00007 2.05009 + R23 2.63036 -0.00028 -0.00009 -0.00040 -0.00048 2.62988 + R24 2.04963 -0.00005 -0.00005 -0.00015 -0.00020 2.04943 + R25 2.63303 -0.00020 -0.00029 -0.00042 -0.00071 2.63232 + R26 2.05045 -0.00009 -0.00003 -0.00015 -0.00018 2.05027 + R27 2.62713 0.00012 0.00016 0.00013 0.00029 2.62742 + R28 2.05039 -0.00007 -0.00001 -0.00014 -0.00015 2.05024 + R29 2.04989 -0.00006 0.00002 -0.00009 -0.00006 2.04982 + R30 2.63410 -0.00015 0.00020 -0.00123 -0.00103 2.63307 + R31 2.62312 0.00051 -0.00004 0.00163 0.00159 2.62471 + R32 2.05026 -0.00012 -0.00001 -0.00017 -0.00018 2.05008 + R33 2.63261 0.00056 -0.00012 0.00169 0.00157 2.63418 + R34 3.36727 0.00039 -0.00070 0.00117 0.00047 3.36774 + R35 2.62740 -0.00071 -0.00030 -0.00219 -0.00249 2.62491 + R36 2.05079 -0.00009 -0.00030 -0.00005 -0.00035 2.05044 + R37 2.63498 0.00046 0.00034 0.00167 0.00200 2.63698 + R38 2.05152 0.00019 0.00021 -0.00003 0.00018 2.05171 + R39 2.64028 -0.00016 0.00027 -0.00168 -0.00142 2.63886 + R40 2.84354 -0.00001 -0.00034 0.00004 -0.00031 2.84324 + R41 2.05179 0.00000 0.00001 -0.00010 -0.00010 2.05170 + R42 2.06563 0.00003 0.00008 0.00075 0.00084 2.06647 + R43 2.06981 -0.00003 -0.00013 -0.00046 -0.00059 2.06922 + R44 2.06403 -0.00000 -0.00011 -0.00020 -0.00031 2.06372 + A1 2.09070 0.00013 0.00098 -0.00012 0.00086 2.09157 + A2 2.10474 -0.00002 -0.00028 0.00009 -0.00019 2.10455 + A3 2.08774 -0.00011 -0.00071 0.00003 -0.00068 2.08706 + A4 2.09291 -0.00008 0.00032 0.00001 0.00032 2.09323 + A5 2.09644 0.00007 -0.00026 -0.00005 -0.00032 2.09613 + A6 2.09377 0.00001 -0.00004 0.00005 0.00001 2.09377 + A7 2.12134 -0.00026 -0.00137 0.00019 -0.00118 2.12016 + A8 2.10892 0.00009 0.00040 -0.00058 -0.00018 2.10874 + A9 2.05292 0.00018 0.00096 0.00039 0.00135 2.05427 + A10 2.04557 0.00033 0.00031 -0.00025 0.00007 2.04565 + A11 2.08651 0.00136 0.00439 -0.00162 0.00278 2.08928 + A12 2.15089 -0.00169 -0.00460 0.00167 -0.00292 2.14797 + A13 2.13407 0.00011 0.00192 0.00004 0.00195 2.13602 + A14 2.12386 -0.00367 -0.00754 -0.00236 -0.00991 2.11395 + A15 2.02517 0.00357 0.00566 0.00239 0.00804 2.03321 + A16 2.08102 -0.00023 -0.00219 0.00019 -0.00200 2.07902 + A17 2.09644 -0.00006 0.00132 -0.00053 0.00079 2.09723 + A18 2.10569 0.00029 0.00088 0.00035 0.00122 2.10691 + A19 2.03235 -0.00139 -0.06380 0.02312 -0.04068 1.99168 + A20 2.00747 -0.00059 -0.00185 0.00015 -0.00170 2.00577 + A21 2.04487 -0.00013 0.00132 -0.00013 0.00119 2.04606 + A22 2.23066 0.00073 0.00048 -0.00003 0.00045 2.23110 + A23 2.15897 0.00013 -0.01977 0.01830 -0.00146 2.15751 + A24 2.01086 0.00156 -0.00025 0.00257 0.00239 2.01324 + A25 2.31025 -0.00230 0.02473 -0.01180 0.01299 2.32325 + A26 1.96183 0.00074 -0.02438 0.00914 -0.01517 1.94667 + A27 2.11595 -0.00066 0.00265 -0.00361 -0.00095 2.11500 + A28 2.09989 0.00016 -0.00288 0.00224 -0.00063 2.09926 + A29 2.06687 0.00051 0.00040 0.00134 0.00175 2.06862 + A30 2.10792 -0.00036 -0.00035 -0.00075 -0.00110 2.10682 + A31 2.08645 0.00024 0.00011 0.00075 0.00087 2.08732 + A32 2.08879 0.00012 0.00021 -0.00000 0.00021 2.08900 + A33 2.10900 -0.00030 -0.00002 -0.00111 -0.00113 2.10787 + A34 2.07833 0.00034 -0.00008 0.00125 0.00117 2.07950 + A35 2.09584 -0.00004 0.00009 -0.00014 -0.00004 2.09580 + A36 2.09954 -0.00002 -0.00015 -0.00011 -0.00026 2.09928 + A37 2.08856 -0.00007 0.00000 -0.00021 -0.00020 2.08836 + A38 2.09508 0.00009 0.00015 0.00031 0.00046 2.09555 + A39 2.09795 -0.00003 -0.00033 0.00032 -0.00001 2.09794 + A40 2.08823 0.00001 0.00036 -0.00016 0.00020 2.08843 + A41 2.09699 0.00002 -0.00003 -0.00017 -0.00019 2.09680 + A42 2.08494 0.00020 0.00044 0.00034 0.00078 2.08572 + A43 2.09819 -0.00010 -0.00010 -0.00014 -0.00024 2.09795 + A44 2.10003 -0.00010 -0.00033 -0.00020 -0.00053 2.09950 + A45 2.09461 -0.00024 0.00015 -0.00039 -0.00024 2.09438 + A46 2.09572 0.00028 -0.00052 0.00107 0.00054 2.09627 + A47 2.09259 -0.00004 0.00032 -0.00066 -0.00035 2.09225 + A48 2.08324 -0.00004 0.00016 0.00042 0.00058 2.08382 + A49 2.13381 0.00104 -0.00757 0.00377 -0.00383 2.12998 + A50 2.06432 -0.00094 0.00752 -0.00364 0.00385 2.06816 + A51 2.09606 0.00017 0.00009 -0.00066 -0.00055 2.09551 + A52 2.09598 0.00006 -0.00056 0.00076 0.00019 2.09617 + A53 2.09082 -0.00024 0.00041 -0.00003 0.00038 2.09119 + A54 2.11522 0.00005 -0.00046 0.00085 0.00039 2.11561 + A55 2.08018 -0.00006 0.00054 -0.00024 0.00031 2.08049 + A56 2.08751 0.00000 -0.00009 -0.00065 -0.00074 2.08677 + A57 2.05994 -0.00018 0.00072 -0.00053 0.00018 2.06012 + A58 2.10781 0.00006 -0.00064 -0.00262 -0.00325 2.10456 + A59 2.11541 0.00012 -0.00009 0.00317 0.00308 2.11849 + A60 2.11700 0.00023 -0.00072 0.00035 -0.00038 2.11662 + A61 2.08005 -0.00012 0.00094 -0.00069 0.00025 2.08029 + A62 2.08614 -0.00012 -0.00022 0.00035 0.00014 2.08627 + A63 1.81073 0.00138 0.01409 0.00344 0.01752 1.82826 + A64 1.93968 -0.00003 -0.00095 -0.00206 -0.00301 1.93668 + A65 1.93283 -0.00005 -0.00011 0.00125 0.00114 1.93397 + A66 1.94205 0.00007 0.00010 0.00120 0.00129 1.94335 + A67 1.87444 0.00002 -0.00003 -0.00142 -0.00146 1.87299 + A68 1.89202 -0.00003 0.00025 -0.00142 -0.00117 1.89085 + A69 1.88030 0.00002 0.00079 0.00245 0.00324 1.88353 + D1 0.01616 -0.00001 0.00175 -0.00096 0.00079 0.01695 + D2 -3.13730 0.00004 0.00303 -0.00091 0.00212 -3.13518 + D3 -3.12838 0.00004 0.00024 0.00086 0.00111 -3.12727 + D4 0.00134 0.00009 0.00153 0.00092 0.00244 0.00378 + D5 0.00419 -0.00011 -0.00309 -0.00073 -0.00382 0.00037 + D6 3.13615 0.00015 -0.00175 -0.00107 -0.00283 3.13332 + D7 -3.13448 -0.00016 -0.00160 -0.00254 -0.00413 -3.13862 + D8 -0.00252 0.00009 -0.00026 -0.00288 -0.00315 -0.00567 + D9 -0.00720 0.00009 0.00097 0.00157 0.00253 -0.00468 + D10 3.13023 0.00009 0.00006 0.00167 0.00172 3.13195 + D11 -3.13694 0.00004 -0.00031 0.00151 0.00120 -3.13574 + D12 0.00049 0.00003 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2.69508 + D30 -0.45732 -0.00298 0.06963 -0.05543 0.01420 -0.44312 + D31 -0.55609 -0.00157 -0.11552 0.04856 -0.06696 -0.62305 + D32 -3.05519 0.00071 -0.04276 0.01547 -0.02707 -3.08226 + D33 0.06059 0.00105 -0.02109 0.01107 -0.01024 0.05035 + D34 2.22851 0.00029 -0.01947 0.01585 -0.00344 2.22508 + D35 -0.87934 0.00016 -0.02702 0.01676 -0.01005 -0.88939 + D36 -0.89245 0.00007 -0.03648 0.01966 -0.01702 -0.90947 + D37 2.28289 -0.00006 -0.04402 0.02058 -0.02364 2.25925 + D38 -0.90845 0.00223 0.09368 -0.01849 0.07529 -0.83316 + D39 2.20788 0.00257 0.11478 -0.02286 0.09183 2.29970 + D40 -3.08779 -0.00013 -0.00705 -0.00084 -0.00787 -3.09566 + D41 0.04547 -0.00015 -0.00969 -0.00027 -0.00995 0.03552 + D42 0.02068 -0.00000 0.00031 -0.00172 -0.00141 0.01927 + D43 -3.12925 -0.00003 -0.00232 -0.00116 -0.00348 -3.13273 + D44 3.09489 0.00008 0.00792 -0.00063 0.00731 3.10220 + D45 -0.05222 0.00005 0.00696 -0.00006 0.00691 -0.04531 + D46 -0.01390 -0.00002 0.00057 0.00036 0.00092 -0.01298 + D47 3.12217 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-0.00007 -0.00424 -0.00422 -0.00846 -0.01606 + D83 3.14111 -0.00002 -0.00383 -0.00693 -0.01076 3.13035 + D84 -3.12429 0.00000 -0.00417 -0.00209 -0.00626 -3.13056 + D85 0.02441 0.00005 -0.00377 -0.00479 -0.00856 0.01585 + D86 -0.01361 0.00021 0.00542 0.00479 0.01021 -0.00340 + D87 3.13146 0.00001 0.00470 0.00236 0.00706 3.13852 + D88 3.12084 0.00017 0.00501 0.00748 0.01249 3.13333 + D89 -0.01727 -0.00004 0.00429 0.00505 0.00934 -0.00793 + D90 -0.71642 -0.00001 -0.01404 -0.10514 -0.11918 -0.83560 + D91 1.36554 -0.00004 -0.01477 -0.10744 -0.12222 1.24332 + D92 -2.82677 -0.00000 -0.01379 -0.10273 -0.11652 -2.94329 + D93 2.43251 0.00004 -0.01363 -0.10791 -0.12154 2.31097 + D94 -1.76871 0.00001 -0.01436 -0.11022 -0.12457 -1.89329 + D95 0.32216 0.00004 -0.01337 -0.10550 -0.11887 0.20329 + Item Value Threshold Converged? + Maximum Force 0.003674 0.000450 NO + RMS Force 0.000727 0.000300 NO + Maximum Displacement 0.550288 0.001800 NO + RMS Displacement 0.129722 0.001200 NO + Predicted change in Energy=-3.761342D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.151912 -3.059227 2.209294 + 2 6 0 -2.513357 -2.873276 2.421465 + 3 6 0 -3.278462 -2.208005 1.471702 + 4 6 0 -2.711500 -1.709889 0.298368 + 5 6 0 -1.339575 -1.881097 0.131575 + 6 6 0 -0.557078 -2.560484 1.055792 + 7 1 0 -0.547272 -3.588606 2.937466 + 8 1 0 -2.980608 -3.255375 3.322645 + 9 1 0 -4.342668 -2.062849 1.618247 + 10 1 0 0.504494 -2.695648 0.888826 + 11 53 0 -0.324339 -1.090985 -1.584822 + 12 6 0 -3.604729 -1.039101 -0.751922 + 13 8 0 -3.101924 -0.957896 -1.900701 + 14 8 0 -4.731455 -0.666592 -0.385430 + 15 6 0 1.770300 -0.689723 -1.262458 + 16 6 0 2.270246 -0.236251 -0.101809 + 17 6 0 3.741709 0.054759 -0.106419 + 18 6 0 4.236651 1.293354 0.317048 + 19 6 0 4.648107 -0.903583 -0.568139 + 20 6 0 5.596148 1.571894 0.257726 + 21 1 0 3.549341 2.047035 0.686506 + 22 6 0 6.011101 -0.627473 -0.620693 + 23 1 0 4.277409 -1.873202 -0.882123 + 24 6 0 6.490033 0.611744 -0.210702 + 25 1 0 5.959670 2.542692 0.577935 + 26 1 0 6.699197 -1.386324 -0.978130 + 27 1 0 7.552261 0.828007 -0.249707 + 28 6 0 0.096312 2.121510 0.206467 + 29 6 0 0.075739 1.087134 1.139795 + 30 6 0 -1.093857 0.833751 1.854588 + 31 6 0 -2.226102 1.607342 1.633180 + 32 6 0 -2.227840 2.632345 0.686295 + 33 6 0 -1.048939 2.873306 -0.022320 + 34 1 0 0.998781 2.325510 -0.359964 + 35 1 0 -1.129922 0.016119 2.566980 + 36 1 0 -3.132285 1.391865 2.191014 + 37 1 0 -1.023959 3.663092 -0.766890 + 38 16 0 1.526188 0.121073 1.512507 + 39 6 0 -3.466734 3.452128 0.447870 + 40 1 0 -4.344050 2.810069 0.330067 + 41 1 0 -3.661583 4.117962 1.295036 + 42 1 0 -3.369181 4.068452 -0.448373 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390369 0.000000 + 3 C 2.406416 1.389252 0.000000 + 4 C 2.811524 2.429048 1.395091 0.000000 + 5 C 2.395856 2.757858 2.379516 1.392592 0.000000 + 6 C 1.390374 2.406227 2.775456 2.436952 1.388540 + 7 H 1.084466 2.154865 3.393218 3.895934 3.378810 + 8 H 2.149919 1.084642 2.147485 3.406934 3.842468 + 9 H 3.394559 2.155999 1.084011 2.127762 3.355860 + 10 H 2.149304 3.389389 3.858536 3.415111 2.153489 + 11 I 4.353639 4.900888 4.395102 3.102899 2.144994 + 12 C 4.343503 3.824353 2.533237 1.533272 2.573023 + 13 O 5.011008 4.764054 3.600978 2.356656 2.843998 + 14 O 5.026969 4.203341 2.817105 2.374082 3.639666 + 15 C 5.119271 6.057137 5.938924 4.854220 3.610266 + 16 C 5.002155 6.016949 6.095237 5.210523 3.973763 + 17 C 6.245556 7.354552 7.542770 6.702368 5.442759 + 18 C 7.180680 8.206826 8.370763 7.569453 6.419177 + 19 C 6.782415 8.006496 8.288122 7.454178 6.107165 + 20 C 8.413811 9.497651 9.722144 8.932456 7.748762 + 21 H 7.105953 7.998490 8.083365 7.311857 6.296003 + 22 C 8.076572 9.325489 9.652574 8.837425 7.494659 + 23 H 6.359327 7.617634 7.921097 7.089787 5.707727 + 24 C 8.816561 10.006733 10.305580 9.503544 8.224000 + 25 H 9.198773 10.223674 10.426458 9.661873 8.546819 + 26 H 8.637024 9.931738 10.306819 9.502387 8.130073 + 27 H 9.844790 11.052209 11.379156 10.587072 9.303191 + 28 C 5.692927 6.055120 5.633349 4.750986 4.253027 + 29 C 4.454578 4.902137 4.713679 4.037331 3.439479 + 30 C 3.909535 4.009785 3.764490 3.392447 3.224833 + 31 C 4.823138 4.558492 3.961113 3.608512 3.899994 + 32 C 5.989252 5.779636 5.014943 4.386275 4.633345 + 33 C 6.339215 6.414032 5.746529 4.885962 4.765763 + 34 H 6.342079 6.862859 6.496351 5.521235 4.837877 + 35 H 3.096155 3.206816 3.280638 3.259922 3.094281 + 36 H 4.871800 4.315971 3.673941 3.657875 4.262321 + 37 H 7.352796 7.423478 6.675617 5.731622 5.625378 + 38 S 4.215690 5.109820 5.339563 4.773317 3.758757 + 39 C 7.131533 6.694382 5.755066 5.219114 5.750491 + 40 H 6.940452 6.326594 5.255462 4.805855 5.574343 + 41 H 7.658091 7.173888 6.340020 5.988309 6.537130 + 42 H 7.923590 7.560158 6.564208 5.863394 6.312905 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144255 0.000000 + 8 H 3.390427 2.486067 0.000000 + 9 H 3.859364 4.298059 2.486423 0.000000 + 10 H 1.083089 2.469921 4.287506 4.942416 0.000000 + 11 I 3.030913 5.170967 5.985280 5.229832 3.062816 + 12 C 3.856243 5.427670 4.680117 2.685203 4.724607 + 13 O 4.217272 6.070811 5.707580 3.891447 4.879293 + 14 O 4.805140 6.089925 4.849442 2.472935 5.758121 + 15 C 3.780306 5.604821 7.083563 6.895819 3.202190 + 16 C 3.838732 5.330467 6.957978 7.072884 3.185573 + 17 C 5.164281 6.398023 8.240450 8.533223 4.362891 + 18 C 6.194970 7.320248 9.045075 9.303867 5.492546 + 19 C 5.698808 6.818399 8.880676 9.325139 4.743814 + 20 C 7.454908 8.458922 10.308103 10.669698 6.673466 + 21 H 6.182902 7.321851 8.815044 8.946681 5.639598 + 22 C 7.048980 8.027519 10.163986 10.689888 6.072785 + 23 H 5.253583 6.388225 8.501134 8.977391 4.248243 + 24 C 7.831272 8.779383 10.822763 11.306898 6.926362 + 25 H 8.290884 9.246647 11.003617 11.332759 7.569399 + 26 H 7.626861 8.526033 10.755865 11.363171 6.601075 + 27 H 8.885245 9.760480 11.848081 12.382877 7.961370 + 28 C 4.803055 6.362230 6.934616 6.261512 4.882340 + 29 C 3.703057 5.048000 5.741383 5.447351 3.815266 + 30 C 3.528036 4.585697 4.736663 4.359005 3.993004 + 31 C 4.526565 5.614045 5.202845 4.236789 5.150334 + 32 C 5.467490 6.825856 6.494786 5.233152 5.991175 + 33 C 5.561504 7.125188 7.244368 6.156764 5.852913 + 34 H 5.319586 6.945508 7.780966 7.190417 5.197675 + 35 H 3.041500 3.670256 3.833893 3.942580 3.583462 + 36 H 4.851957 5.660793 4.785440 3.705151 5.624022 + 37 H 6.501772 8.156997 8.271515 7.034850 6.746194 + 38 S 3.426272 4.482350 5.915083 6.262921 3.060516 + 39 C 6.707248 8.018309 7.313772 5.705438 7.332139 + 40 H 6.611405 7.883977 6.899573 5.040312 7.357548 + 41 H 7.368638 8.472762 7.677306 6.226618 7.996655 + 42 H 7.356170 8.835022 8.246818 6.543046 7.908635 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.384874 0.000000 + 13 O 2.798655 1.256623 0.000000 + 14 O 4.587082 1.242011 2.244164 0.000000 + 15 C 2.156953 5.410513 4.921163 6.560681 0.000000 + 16 C 3.108339 5.965110 5.711129 7.020644 1.342642 + 17 C 4.475618 7.455424 7.147044 8.508390 2.403566 + 18 C 5.486786 8.250471 7.990071 9.206616 3.536993 + 19 C 5.078778 8.255994 7.863946 9.384334 2.968094 + 20 C 6.748191 9.617319 9.312095 10.586966 4.697125 + 21 H 5.478276 7.923006 7.743551 8.779772 3.801748 + 22 C 6.425123 9.625531 9.208411 10.745203 4.289537 + 23 H 4.720354 7.927217 7.505321 9.102870 2.798369 + 24 C 7.157037 10.243165 9.865370 11.295418 5.007583 + 25 H 7.574292 10.299295 10.025480 11.203915 5.602354 + 26 H 7.055874 10.312256 9.853764 11.468614 4.985992 + 27 H 8.216197 11.323282 10.928261 12.375052 6.063022 + 28 C 3.702133 4.960410 4.914429 5.606352 3.586504 + 29 C 3.511098 4.652452 4.850187 5.339567 3.435051 + 30 C 4.015758 4.075039 4.620014 4.527784 4.498927 + 31 C 4.610121 3.820076 4.453743 3.939842 5.443570 + 32 C 4.758621 4.176578 4.510698 4.277810 5.551478 + 33 C 4.322275 4.729832 4.735100 5.120903 4.709695 + 34 H 3.863077 5.715465 5.474524 6.464435 3.240582 + 35 H 4.371740 4.272384 4.979726 4.706788 4.855317 + 36 H 5.320343 3.846254 4.718520 3.665058 6.347821 + 37 H 4.874395 5.363881 5.192013 5.712898 5.196198 + 38 S 3.806178 5.727124 5.850948 6.586401 2.901278 + 39 C 5.886117 4.650773 5.009710 4.388367 6.892510 + 40 H 5.919721 4.066129 4.551567 3.570601 7.222877 + 41 H 6.823775 5.548744 6.024142 5.182716 7.691552 + 42 H 6.097735 5.121984 5.238784 4.927514 7.051045 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499970 0.000000 + 18 C 2.526239 1.399432 0.000000 + 19 C 2.513368 1.397556 2.404036 0.000000 + 20 C 3.802667 2.423478 1.389005 2.776477 0.000000 + 21 H 2.733298 2.152881 1.084863 3.389331 2.144535 + 22 C 3.796879 2.424884 2.778059 1.391673 2.404375 + 23 H 2.705032 2.146095 3.386259 1.084510 3.860960 + 24 C 4.305527 2.806135 2.412643 2.411778 1.392962 + 25 H 4.668664 3.402573 2.144225 3.861411 1.084956 + 26 H 4.658993 3.403430 3.862939 2.146649 3.390444 + 27 H 5.390195 3.890855 3.395737 3.396162 2.153424 + 28 C 3.221810 4.202175 4.223799 5.519967 5.527468 + 29 C 2.847594 4.007266 4.246484 5.271294 5.611413 + 30 C 4.036035 5.275895 5.566828 6.469782 6.917441 + 31 C 5.160055 6.407143 6.602875 7.642335 7.942337 + 32 C 5.392841 6.550409 6.612026 7.832946 7.907150 + 33 C 4.548917 5.558919 5.527104 6.857050 6.777114 + 34 H 2.871565 3.569908 3.465183 4.877290 4.699496 + 35 H 4.329812 5.557099 5.957653 6.637804 7.279637 + 36 H 6.090579 7.370064 7.604122 8.568344 8.941788 + 37 H 5.147717 6.013973 5.870655 7.284665 7.017746 + 38 S 1.813097 2.744787 3.185902 3.889137 4.499326 + 39 C 6.842458 7.988179 8.001223 9.265805 9.257822 + 40 H 7.294895 8.553464 8.713726 9.770203 10.017277 + 41 H 7.489789 8.560515 8.444937 9.886267 9.657332 + 42 H 7.103078 8.172602 8.132387 9.434637 9.333194 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862904 0.000000 + 23 H 4.284732 2.150784 0.000000 + 24 C 3.393039 1.390370 3.394329 0.000000 + 25 H 2.463159 3.389587 4.945896 2.152160 0.000000 + 26 H 4.947783 1.084939 2.472109 2.150575 4.290152 + 27 H 4.287877 2.152028 4.291984 1.084720 2.482233 + 28 C 3.487032 6.574636 5.884243 6.582788 5.890191 + 29 C 3.632188 6.423995 5.523203 6.572139 6.087280 + 30 C 4.939206 7.664373 6.608152 7.863212 7.369027 + 31 C 5.869008 8.827562 7.793368 8.964493 8.306340 + 32 C 5.806756 8.956271 8.067103 8.993818 8.188718 + 33 C 4.725392 7.903016 7.185998 7.873135 7.042031 + 34 H 2.770921 5.823353 5.352684 5.754401 5.053439 + 35 H 5.436571 7.846635 6.686185 8.132282 7.784741 + 36 H 6.880183 9.776755 8.660739 9.948158 9.305379 + 37 H 5.063504 8.241504 7.666050 8.128969 7.199647 + 38 S 2.912860 5.022481 4.156994 5.277307 5.137453 + 39 C 7.159368 10.373733 9.492090 10.374908 9.471066 + 40 H 7.938191 10.952159 9.885948 11.068081 10.310168 + 41 H 7.527049 10.943034 10.181437 10.845097 9.775695 + 42 H 7.296576 10.491478 9.693386 10.450332 9.508350 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482253 0.000000 + 28 C 7.570090 7.581056 0.000000 + 29 C 7.380636 7.608958 1.393362 0.000000 + 30 C 8.583980 8.898507 2.406476 1.393946 0.000000 + 31 C 9.769439 9.988443 2.773713 2.410916 1.389044 + 32 C 9.930358 9.989100 2.427524 2.810662 2.426060 + 33 C 8.893347 8.843957 1.388935 2.409527 2.772109 + 34 H 6.830416 6.723300 1.084855 2.152872 3.392450 + 35 H 8.708028 9.163689 3.392395 2.153497 1.085046 + 36 H 10.696722 10.974269 3.859359 3.389594 2.140062 + 37 H 9.229754 9.047471 2.139837 3.388265 3.857746 + 38 S 5.935953 6.318125 2.784247 1.782130 2.736706 + 39 C 11.348579 11.348607 3.811052 4.315215 3.803328 + 40 H 11.885890 12.074225 4.495131 4.812349 4.098018 + 41 H 11.950323 11.788143 4.392332 4.814312 4.206229 + 42 H 11.463309 11.393763 4.028528 4.824729 4.576464 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.395430 0.000000 + 33 C 2.393545 1.396427 0.000000 + 34 H 3.858530 3.405861 2.146448 0.000000 + 35 H 2.146062 3.403974 3.856754 4.293212 0.000000 + 36 H 1.085716 2.149649 3.381398 4.944178 2.458350 + 37 H 3.381063 2.150236 1.085712 2.458900 4.942300 + 38 S 4.037726 4.591496 4.069614 2.940042 2.859694 + 39 C 2.519398 1.504576 2.530188 4.675756 4.664491 + 40 H 2.762311 2.153329 3.314503 5.408953 4.810463 + 41 H 2.911728 2.152497 3.179702 5.260314 4.985205 + 42 H 3.420023 2.156973 2.644508 4.703696 5.525219 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.284006 0.000000 + 38 S 4.876131 4.923900 0.000000 + 39 C 2.719392 2.736293 6.095790 0.000000 + 40 H 2.634920 3.599162 6.564187 1.093526 0.000000 + 41 H 2.917968 3.378684 6.552509 1.094984 1.762813 + 42 H 3.766511 2.401216 6.587222 1.092073 1.771966 + 41 42 + 41 H 0.000000 + 42 H 1.768453 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.576227 -2.180899 2.644674 + 2 6 0 -2.920410 -1.833728 2.720638 + 3 6 0 -3.565107 -1.309939 1.607071 + 4 6 0 -2.892316 -1.114675 0.400629 + 5 6 0 -1.538479 -1.439164 0.366840 + 6 6 0 -0.876672 -1.983491 1.459435 + 7 1 0 -1.065995 -2.602945 3.503515 + 8 1 0 -3.468688 -1.980370 3.644941 + 9 1 0 -4.614877 -1.042693 1.647615 + 10 1 0 0.172522 -2.244924 1.396763 + 11 53 0 -0.363358 -1.110365 -1.397241 + 12 6 0 -3.658721 -0.594463 -0.821225 + 13 8 0 -3.093525 -0.794834 -1.925537 + 14 8 0 -4.758340 -0.055105 -0.615016 + 15 6 0 1.742611 -0.842149 -1.015926 + 16 6 0 2.227729 -0.208460 0.063790 + 17 6 0 3.719620 -0.058258 0.103933 + 18 6 0 4.316846 1.190935 0.307028 + 19 6 0 4.545196 -1.168280 -0.094655 + 20 6 0 5.698955 1.327909 0.288364 + 21 1 0 3.692615 2.062897 0.471181 + 22 6 0 5.930194 -1.032609 -0.105978 + 23 1 0 4.093443 -2.144131 -0.235348 + 24 6 0 6.512251 0.215885 0.082705 + 25 1 0 6.143390 2.306827 0.434411 + 26 1 0 6.554077 -1.907231 -0.257299 + 27 1 0 7.591639 0.323070 0.075575 + 28 6 0 0.293593 2.348657 -0.252963 + 29 6 0 0.120796 1.532471 0.863029 + 30 6 0 -1.102799 1.536568 1.530777 + 31 6 0 -2.137540 2.347538 1.082355 + 32 6 0 -1.987190 3.153832 -0.046587 + 33 6 0 -0.755929 3.138048 -0.705187 + 34 1 0 1.239339 2.350734 -0.784443 + 35 1 0 -1.257797 0.888017 2.386746 + 36 1 0 -3.087721 2.332855 1.607445 + 37 1 0 -0.613185 3.753890 -1.587871 + 38 16 0 1.444440 0.536063 1.519629 + 39 6 0 -3.122315 4.015970 -0.528210 + 40 1 0 -4.053699 3.445072 -0.577197 + 41 1 0 -3.290116 4.855342 0.154643 + 42 1 0 -2.917633 4.425250 -1.519783 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2604561 0.1130258 0.1024176 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3364.6060890993 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3364.5691663379 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3364.5638288943 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.03D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 7.97D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.997919 0.062367 0.011333 0.011833 Ang= 7.39 deg. + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999471 -0.028696 -0.005476 -0.014316 Ang= -3.73 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38685843. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 58. + Iteration 1 A*A^-1 deviation from orthogonality is 5.70D-15 for 1867 57. + Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3581. + Iteration 1 A^-1*A deviation from orthogonality is 1.25D-14 for 1890 1863. + EnCoef did 1 forward-backward iterations + Error on total polarization charges = 0.06489 + SCF Done: E(RwB97XD) = -8316.25149111 A.U. after 16 cycles + NFock= 16 Conv=0.82D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.35 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000049465 -0.000039509 0.000053779 + 2 6 0.000002590 -0.000049547 -0.000021755 + 3 6 -0.000054537 -0.000013045 -0.000109777 + 4 6 -0.000071379 0.000006233 -0.000132253 + 5 6 0.000040804 -0.000411055 0.000062970 + 6 6 0.000167939 0.000047513 -0.000242138 + 7 1 -0.000013765 -0.000003743 -0.000010749 + 8 1 0.000003743 0.000000191 0.000010628 + 9 1 -0.000010848 -0.000008632 0.000051481 + 10 1 -0.000011925 0.000014912 -0.000117855 + 11 53 0.000312221 -0.000484825 0.000019241 + 12 6 0.000095332 -0.000048375 -0.000134444 + 13 8 0.000532577 0.000239694 -0.000074200 + 14 8 -0.000274241 -0.000293264 0.000097820 + 15 6 -0.001245892 0.000092206 0.000166755 + 16 6 -0.000020894 0.001218214 0.000888686 + 17 6 0.000046232 -0.000198228 -0.000053497 + 18 6 -0.000096526 -0.000000073 0.000168948 + 19 6 -0.000092145 -0.000047166 -0.000092747 + 20 6 0.000055793 -0.000041101 -0.000035036 + 21 1 0.000034684 -0.000012584 -0.000028515 + 22 6 0.000019581 -0.000002318 -0.000056964 + 23 1 0.000037316 -0.000020597 0.000042349 + 24 6 -0.000045577 -0.000007696 0.000017426 + 25 1 -0.000018281 -0.000015027 -0.000003182 + 26 1 -0.000006081 0.000002603 0.000013240 + 27 1 -0.000011033 -0.000011722 0.000004168 + 28 6 0.000093057 -0.000205259 0.000049055 + 29 6 0.000046367 0.000272998 0.000017061 + 30 6 0.000134003 0.000486674 0.000223059 + 31 6 0.000333358 0.000163371 0.000153030 + 32 6 -0.000053444 -0.000027712 0.000022541 + 33 6 -0.000040483 -0.000043283 -0.000076389 + 34 1 0.000017992 0.000005221 -0.000029865 + 35 1 -0.000005663 0.000123582 -0.000018183 + 36 1 -0.000064800 -0.000095322 -0.000013148 + 37 1 -0.000001126 0.000004944 -0.000001547 + 38 16 0.000162685 -0.000753109 -0.000792345 + 39 6 -0.000032491 0.000009514 0.000039043 + 40 1 0.000050031 0.000150161 -0.000013934 + 41 1 0.000033728 -0.000002633 -0.000018453 + 42 1 0.000000563 -0.000002205 -0.000024304 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001245892 RMS 0.000237098 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006227777 RMS 0.000735185 + Search for a local minimum. + Step number 9 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 8 7 9 + DE= -2.61D-04 DEPred=-3.76D-04 R= 6.94D-01 + TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 1.0000D-01 1.2346D+00 + Trust test= 6.94D-01 RLast= 4.12D-01 DXMaxT set to 1.00D-01 + ITU= 1 -1 1 0 -1 1 0 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00001 0.00308 0.00544 0.00627 0.01529 + Eigenvalues --- 0.01680 0.01692 0.01706 0.01741 0.01760 + Eigenvalues --- 0.01796 0.01833 0.01855 0.02029 0.02119 + Eigenvalues --- 0.02263 0.02308 0.02351 0.02420 0.02472 + Eigenvalues --- 0.02503 0.02549 0.02589 0.02630 0.02708 + Eigenvalues --- 0.02748 0.02793 0.02875 0.02899 0.02914 + Eigenvalues --- 0.02958 0.03111 0.03765 0.05558 0.05751 + Eigenvalues --- 0.06146 0.08498 0.10533 0.10695 0.10953 + Eigenvalues --- 0.11155 0.11169 0.11328 0.11491 0.11607 + Eigenvalues --- 0.11778 0.12095 0.12204 0.12223 0.12232 + Eigenvalues --- 0.12450 0.12546 0.12593 0.12646 0.14063 + Eigenvalues --- 0.14499 0.14611 0.16538 0.17144 0.17820 + Eigenvalues --- 0.18240 0.18645 0.18754 0.19140 0.19260 + Eigenvalues --- 0.19377 0.19491 0.19547 0.20007 0.20307 + Eigenvalues --- 0.20739 0.21692 0.22077 0.24551 0.25606 + Eigenvalues --- 0.26825 0.27605 0.28586 0.28982 0.29710 + Eigenvalues --- 0.32542 0.32989 0.33633 0.34191 0.34670 + Eigenvalues --- 0.35824 0.36030 0.36080 0.36103 0.36152 + Eigenvalues --- 0.36162 0.36248 0.36268 0.36288 0.36295 + Eigenvalues --- 0.36447 0.36503 0.36746 0.39907 0.40046 + Eigenvalues --- 0.42289 0.42353 0.42541 0.42585 0.42665 + Eigenvalues --- 0.46900 0.47374 0.47749 0.47789 0.48017 + Eigenvalues --- 0.48095 0.50972 0.51598 0.51688 0.51894 + Eigenvalues --- 0.55649 0.56283 0.79259 1.03810 2.28918 + RFO step: Lambda=-2.76196590D-04 EMin=-6.58093961D-06 + Quartic linear search produced a step of -0.13527. + Iteration 1 RMS(Cart)= 0.06093437 RMS(Int)= 0.00503196 + Iteration 2 RMS(Cart)= 0.00540920 RMS(Int)= 0.00003901 + Iteration 3 RMS(Cart)= 0.00004996 RMS(Int)= 0.00001037 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001037 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62742 0.00014 -0.00001 0.00016 0.00015 2.62757 + R2 2.62743 0.00013 0.00005 -0.00016 -0.00011 2.62731 + R3 2.04934 -0.00001 -0.00001 -0.00000 -0.00001 2.04933 + R4 2.62531 0.00013 0.00004 -0.00023 -0.00019 2.62511 + R5 2.04968 0.00001 -0.00001 -0.00000 -0.00001 2.04967 + R6 2.63634 -0.00002 -0.00009 0.00076 0.00067 2.63701 + R7 2.04848 0.00002 -0.00001 0.00001 -0.00001 2.04848 + R8 2.63162 -0.00042 -0.00010 0.00022 0.00012 2.63174 + R9 2.89746 -0.00019 -0.00019 0.00045 0.00026 2.89772 + R10 2.62396 -0.00025 -0.00015 0.00049 0.00034 2.62430 + R11 4.05345 -0.00035 -0.00157 0.00430 0.00272 4.05617 + R12 2.04674 0.00000 0.00007 -0.00069 -0.00061 2.04613 + R13 4.07605 -0.00040 0.00099 -0.00958 -0.00859 4.06746 + R14 2.37467 0.00029 0.00023 -0.00005 0.00018 2.37485 + R15 2.34706 0.00019 -0.00009 0.00003 -0.00006 2.34700 + R16 2.53723 0.00078 0.00087 -0.00199 -0.00112 2.53611 + R17 2.83453 -0.00015 0.00039 -0.00178 -0.00140 2.83313 + R18 3.42626 -0.00075 0.00182 -0.01123 -0.00941 3.41685 + R19 2.64454 -0.00004 -0.00000 -0.00020 -0.00021 2.64434 + R20 2.64100 0.00003 0.00001 0.00010 0.00012 2.64112 + R21 2.62484 0.00002 0.00005 0.00008 0.00013 2.62497 + R22 2.05009 -0.00004 -0.00002 -0.00000 -0.00002 2.05007 + R23 2.62988 -0.00004 0.00004 -0.00028 -0.00024 2.62964 + R24 2.04943 -0.00001 0.00002 -0.00008 -0.00007 2.04936 + R25 2.63232 -0.00001 0.00003 -0.00028 -0.00026 2.63206 + R26 2.05027 -0.00002 0.00002 -0.00011 -0.00010 2.05017 + R27 2.62742 -0.00003 -0.00000 0.00015 0.00015 2.62756 + R28 2.05024 -0.00001 0.00002 -0.00009 -0.00008 2.05016 + R29 2.04982 -0.00001 0.00001 -0.00007 -0.00005 2.04977 + R30 2.63307 -0.00012 0.00019 0.00021 0.00040 2.63347 + R31 2.62471 -0.00011 -0.00022 -0.00060 -0.00082 2.62388 + R32 2.05008 0.00003 0.00002 -0.00007 -0.00005 2.05003 + R33 2.63418 -0.00018 -0.00024 -0.00060 -0.00085 2.63333 + R34 3.36774 -0.00000 -0.00023 0.00086 0.00064 3.36837 + R35 2.62491 0.00001 0.00027 0.00056 0.00082 2.62573 + R36 2.05044 -0.00011 -0.00002 -0.00004 -0.00007 2.05037 + R37 2.63698 0.00011 -0.00019 -0.00050 -0.00069 2.63629 + R38 2.05171 0.00006 0.00003 0.00011 0.00013 2.05184 + R39 2.63886 -0.00014 0.00025 0.00062 0.00087 2.63974 + R40 2.84324 0.00005 -0.00004 -0.00002 -0.00006 2.84318 + R41 2.05170 0.00001 0.00002 0.00016 0.00018 2.05187 + R42 2.06647 -0.00012 -0.00009 -0.00137 -0.00146 2.06500 + R43 2.06922 -0.00003 0.00005 0.00068 0.00073 2.06995 + R44 2.06372 0.00002 0.00002 0.00048 0.00050 2.06422 + A1 2.09157 -0.00002 0.00011 -0.00004 0.00007 2.09164 + A2 2.10455 -0.00000 -0.00004 0.00011 0.00007 2.10462 + A3 2.08706 0.00002 -0.00007 -0.00006 -0.00014 2.08692 + A4 2.09323 0.00004 0.00003 -0.00006 -0.00003 2.09321 + A5 2.09613 -0.00003 -0.00002 0.00015 0.00013 2.09626 + A6 2.09377 -0.00001 -0.00001 -0.00010 -0.00011 2.09367 + A7 2.12016 -0.00018 -0.00016 0.00028 0.00012 2.12028 + A8 2.10874 0.00003 0.00012 -0.00074 -0.00062 2.10812 + A9 2.05427 0.00015 0.00004 0.00045 0.00049 2.05476 + A10 2.04565 0.00004 0.00006 -0.00031 -0.00025 2.04540 + A11 2.08928 0.00065 0.00066 -0.00138 -0.00073 2.08855 + A12 2.14797 -0.00069 -0.00069 0.00144 0.00074 2.14871 + A13 2.13602 0.00035 0.00019 -0.00018 0.00001 2.13604 + A14 2.11395 -0.00055 -0.00044 -0.00173 -0.00217 2.11178 + A15 2.03321 0.00021 0.00025 0.00191 0.00216 2.03537 + A16 2.07902 -0.00023 -0.00025 0.00027 0.00002 2.07904 + A17 2.09723 0.00022 0.00021 -0.00024 -0.00004 2.09719 + A18 2.10691 0.00001 0.00004 -0.00002 0.00003 2.10693 + A19 1.99168 0.00131 -0.00954 0.01655 0.00701 1.99869 + A20 2.00577 -0.00038 -0.00021 0.00120 0.00099 2.00676 + A21 2.04606 0.00002 0.00015 -0.00126 -0.00111 2.04495 + A22 2.23110 0.00036 0.00005 0.00007 0.00012 2.23122 + A23 2.15751 0.00623 -0.00446 0.01522 0.01076 2.16827 + A24 2.01324 -0.00192 -0.00038 0.00269 0.00230 2.01554 + A25 2.32325 0.00316 0.00408 -0.01436 -0.01028 2.31296 + A26 1.94667 -0.00124 -0.00370 0.01172 0.00801 1.95468 + A27 2.11500 0.00016 0.00075 -0.00155 -0.00079 2.11421 + A28 2.09926 -0.00023 -0.00059 0.00050 -0.00010 2.09917 + A29 2.06862 0.00008 -0.00014 0.00105 0.00091 2.06953 + A30 2.10682 -0.00009 0.00007 -0.00070 -0.00063 2.10619 + A31 2.08732 0.00006 -0.00009 0.00059 0.00050 2.08782 + A32 2.08900 0.00003 0.00002 0.00011 0.00013 2.08912 + A33 2.10787 -0.00001 0.00015 -0.00075 -0.00060 2.10727 + A34 2.07950 0.00004 -0.00018 0.00078 0.00060 2.08010 + A35 2.09580 -0.00003 0.00003 -0.00003 -0.00001 2.09580 + A36 2.09928 0.00003 -0.00000 0.00001 0.00001 2.09929 + A37 2.08836 -0.00003 0.00003 -0.00020 -0.00017 2.08819 + A38 2.09555 -0.00000 -0.00003 0.00019 0.00016 2.09571 + A39 2.09794 -0.00003 -0.00008 0.00005 -0.00003 2.09791 + A40 2.08843 0.00002 0.00006 0.00005 0.00011 2.08854 + A41 2.09680 0.00002 0.00002 -0.00010 -0.00008 2.09672 + A42 2.08572 0.00004 -0.00000 0.00033 0.00033 2.08605 + A43 2.09795 -0.00001 0.00001 -0.00013 -0.00012 2.09783 + A44 2.09950 -0.00003 -0.00001 -0.00020 -0.00021 2.09929 + A45 2.09438 0.00014 0.00007 -0.00066 -0.00059 2.09378 + A46 2.09627 -0.00006 -0.00020 0.00105 0.00085 2.09712 + A47 2.09225 -0.00008 0.00012 -0.00042 -0.00030 2.09195 + A48 2.08382 -0.00002 -0.00004 0.00022 0.00017 2.08399 + A49 2.12998 -0.00094 -0.00127 0.00347 0.00219 2.13217 + A50 2.06816 0.00095 0.00125 -0.00320 -0.00196 2.06620 + A51 2.09551 -0.00006 0.00010 0.00013 0.00023 2.09574 + A52 2.09617 0.00006 -0.00016 0.00074 0.00058 2.09674 + A53 2.09119 0.00001 0.00004 -0.00084 -0.00079 2.09040 + A54 2.11561 0.00007 -0.00016 0.00015 -0.00001 2.11560 + A55 2.08049 -0.00007 0.00009 -0.00069 -0.00060 2.07989 + A56 2.08677 -0.00000 0.00008 0.00048 0.00056 2.08733 + A57 2.06012 -0.00009 0.00015 -0.00079 -0.00066 2.05947 + A58 2.10456 0.00032 0.00029 0.00483 0.00511 2.10967 + A59 2.11849 -0.00023 -0.00044 -0.00408 -0.00453 2.11396 + A60 2.11662 -0.00004 -0.00012 0.00102 0.00090 2.11752 + A61 2.08029 0.00002 0.00019 -0.00072 -0.00053 2.07976 + A62 2.08627 0.00002 -0.00007 -0.00030 -0.00037 2.08590 + A63 1.82826 0.00016 0.00095 -0.00604 -0.00509 1.82317 + A64 1.93668 0.00015 0.00018 0.00418 0.00436 1.94104 + A65 1.93397 -0.00004 -0.00018 -0.00217 -0.00236 1.93161 + A66 1.94335 -0.00004 -0.00015 -0.00128 -0.00144 1.94191 + A67 1.87299 -0.00002 0.00019 0.00232 0.00251 1.87549 + A68 1.89085 -0.00006 0.00022 0.00131 0.00153 1.89238 + A69 1.88353 0.00001 -0.00025 -0.00438 -0.00464 1.87889 + D1 0.01695 -0.00001 0.00031 0.00082 0.00113 0.01808 + D2 -3.13518 -0.00004 0.00043 0.00004 0.00047 -3.13471 + D3 -3.12727 0.00006 -0.00009 0.00227 0.00218 -3.12509 + D4 0.00378 0.00003 0.00003 0.00149 0.00152 0.00531 + D5 0.00037 0.00009 -0.00021 0.00027 0.00006 0.00043 + D6 3.13332 0.00014 -0.00003 0.00144 0.00140 3.13473 + D7 -3.13862 0.00002 0.00018 -0.00117 -0.00099 -3.13960 + D8 -0.00567 0.00007 0.00036 -0.00000 0.00036 -0.00531 + D9 -0.00468 -0.00007 -0.00011 -0.00110 -0.00122 -0.00590 + D10 3.13195 -0.00004 -0.00022 -0.00231 -0.00253 3.12942 + D11 -3.13574 -0.00004 -0.00024 -0.00033 -0.00056 -3.13631 + D12 0.00089 -0.00001 -0.00034 -0.00154 -0.00188 -0.00099 + D13 -0.02418 0.00006 -0.00016 0.00028 0.00011 -0.02406 + D14 3.09265 -0.00010 0.00190 -0.01061 -0.00871 3.08394 + D15 3.12223 0.00004 -0.00006 0.00145 0.00139 3.12362 + D16 -0.04413 -0.00013 0.00200 -0.00944 -0.00743 -0.05157 + D17 0.04240 0.00004 0.00027 0.00084 0.00111 0.04351 + D18 -3.09560 -0.00044 0.00067 -0.00045 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+ D36 -0.90947 -0.00002 -0.00630 0.01618 0.00983 -0.89964 + D37 2.25925 -0.00002 -0.00719 0.01601 0.00877 2.26802 + D38 -0.83316 -0.00251 0.01191 -0.04417 -0.03223 -0.86540 + D39 2.29970 -0.00241 0.01465 -0.03700 -0.02238 2.27732 + D40 -3.09566 0.00002 -0.00060 0.00018 -0.00042 -3.09608 + D41 0.03552 -0.00001 -0.00094 -0.00042 -0.00136 0.03416 + D42 0.01927 0.00002 0.00026 0.00034 0.00060 0.01988 + D43 -3.13273 -0.00001 -0.00008 -0.00026 -0.00034 -3.13307 + D44 3.10220 -0.00001 0.00088 -0.00075 0.00014 3.10234 + D45 -0.04531 -0.00003 0.00071 -0.00082 -0.00011 -0.04542 + D46 -0.01298 -0.00002 0.00001 -0.00087 -0.00087 -0.01385 + D47 3.12269 -0.00003 -0.00016 -0.00095 -0.00111 3.12158 + D48 -0.01387 -0.00001 -0.00034 0.00032 -0.00001 -0.01388 + D49 3.12715 -0.00002 -0.00031 0.00032 0.00002 3.12716 + D50 3.13815 0.00002 0.00001 0.00092 0.00092 3.13907 + D51 -0.00403 0.00001 0.00003 0.00092 0.00095 -0.00307 + D52 0.00124 0.00001 -0.00021 0.00075 0.00054 0.00178 + D53 3.13687 -0.00001 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5.830891 8.816548 7.799789 8.941501 8.266261 + 32 C 5.772167 8.928270 8.052676 8.958675 8.146734 + 33 C 4.698764 7.861700 7.151735 7.831145 7.005660 + 34 H 2.769136 5.772925 5.297160 5.713927 5.038090 + 35 H 5.402038 7.861320 6.721503 8.130383 7.755798 + 36 H 6.839533 9.772086 8.676554 9.928412 9.262945 + 37 H 5.042802 8.186895 7.615907 8.077780 7.163688 + 38 S 2.910752 5.028946 4.162252 5.282910 5.140233 + 39 C 7.117814 10.339013 9.475996 10.330226 9.416689 + 40 H 7.925096 10.986273 9.950384 11.079781 10.288126 + 41 H 7.390362 10.836129 10.127050 10.707888 9.604061 + 42 H 7.312748 10.453168 9.634399 10.431146 9.524082 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482027 0.000000 + 28 C 7.532284 7.545760 0.000000 + 29 C 7.370442 7.590708 1.393574 0.000000 + 30 C 8.587720 8.883066 2.406391 1.393499 0.000000 + 31 C 9.763324 9.963029 2.774063 2.411063 1.389479 + 32 C 9.903940 9.951143 2.428165 2.810934 2.426113 + 33 C 8.850553 8.800042 1.388500 2.408922 2.771355 + 34 H 6.775782 6.683844 1.084828 2.153559 3.392573 + 35 H 8.731137 9.160295 3.392514 2.153416 1.085011 + 36 H 10.698792 10.951804 3.859749 3.389437 2.140140 + 37 H 9.170771 8.993890 2.139199 3.387712 3.857074 + 38 S 5.943319 6.324323 2.786386 1.782467 2.735075 + 39 C 11.315574 11.299288 3.809157 4.315452 3.805900 + 40 H 11.928737 12.080294 4.535139 4.821576 4.070551 + 41 H 11.849562 11.637800 4.329666 4.808218 4.260603 + 42 H 11.415748 11.377359 4.041459 4.822680 4.562030 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.395063 0.000000 + 33 C 2.393156 1.396889 0.000000 + 34 H 3.858836 3.406240 2.145854 0.000000 + 35 H 2.145940 3.403641 3.855971 4.293722 0.000000 + 36 H 1.085787 2.149723 3.381464 4.944512 2.457464 + 37 H 3.380678 2.150500 1.085805 2.457718 4.941592 + 38 S 4.037317 4.592282 4.070614 2.944016 2.857098 + 39 C 2.522709 1.504544 2.527341 4.672434 4.667758 + 40 H 2.713447 2.155819 3.363352 5.464334 4.765151 + 41 H 2.993367 2.151071 3.097506 5.169266 5.069143 + 42 H 3.402155 2.156122 2.665125 4.723176 5.503418 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.284180 0.000000 + 38 S 4.874691 4.925409 0.000000 + 39 C 2.725783 2.731129 6.096506 0.000000 + 40 H 2.536221 3.674091 6.570853 1.092752 0.000000 + 41 H 3.068516 3.243195 6.549034 1.095369 1.764122 + 42 H 3.738556 2.442157 6.586574 1.092338 1.772530 + 41 42 + 41 H 0.000000 + 42 H 1.765985 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.622559 -2.139691 2.674316 + 2 6 0 -2.964909 -1.782042 2.733753 + 3 6 0 -3.597219 -1.273134 1.606397 + 4 6 0 -2.913337 -1.101843 0.402140 + 5 6 0 -1.561220 -1.434988 0.385142 + 6 6 0 -0.912092 -1.966304 1.491883 + 7 1 0 -1.122412 -2.552256 3.543624 + 8 1 0 -3.521602 -1.909509 3.655860 + 9 1 0 -4.645992 -1.000407 1.634062 + 10 1 0 0.135056 -2.237124 1.441709 + 11 53 0 -0.372283 -1.140375 -1.377474 + 12 6 0 -3.670124 -0.608418 -0.836868 + 13 8 0 -3.088712 -0.816068 -1.931481 + 14 8 0 -4.778839 -0.080415 -0.651206 + 15 6 0 1.727504 -0.854113 -1.000889 + 16 6 0 2.222175 -0.216904 0.071660 + 17 6 0 3.714206 -0.074197 0.105821 + 18 6 0 4.317301 1.170155 0.320229 + 19 6 0 4.533436 -1.186066 -0.108534 + 20 6 0 5.699994 1.301025 0.296523 + 21 1 0 3.697750 2.043113 0.496300 + 22 6 0 5.918804 -1.056133 -0.125152 + 23 1 0 4.076880 -2.158473 -0.257073 + 24 6 0 6.507099 0.187809 0.074496 + 25 1 0 6.149438 2.276217 0.451511 + 26 1 0 6.538291 -1.931658 -0.288544 + 27 1 0 7.586881 0.290306 0.063297 + 28 6 0 0.331992 2.336491 -0.280515 + 29 6 0 0.143338 1.549986 0.854328 + 30 6 0 -1.076513 1.599719 1.526138 + 31 6 0 -2.092711 2.427081 1.064116 + 32 6 0 -1.926535 3.205645 -0.081495 + 33 6 0 -0.698734 3.142756 -0.744705 + 34 1 0 1.273877 2.301222 -0.817599 + 35 1 0 -1.244734 0.974545 2.396833 + 36 1 0 -3.041508 2.445113 1.591745 + 37 1 0 -0.544537 3.734454 -1.641973 + 38 16 0 1.437723 0.523038 1.523008 + 39 6 0 -3.031931 4.099191 -0.574780 + 40 1 0 -4.010530 3.635925 -0.427012 + 41 1 0 -3.032785 5.049749 -0.030471 + 42 1 0 -2.914025 4.325748 -1.636840 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2573395 0.1131422 0.1020540 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3359.2057840161 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3359.1692785592 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3359.1639505214 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.04D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.14D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999971 0.006205 0.000857 0.004269 Ang= 0.87 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38664300. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3588. + Iteration 1 A*A^-1 deviation from orthogonality is 5.68D-15 for 1501 17. + Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3588. + Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 2029 296. + Error on total polarization charges = 0.06491 + SCF Done: E(RwB97XD) = -8316.25158382 A.U. after 15 cycles + NFock= 15 Conv=0.80D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.34 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000078213 -0.000056602 0.000042023 + 2 6 0.000093986 0.000031880 0.000006606 + 3 6 -0.000032811 0.000089653 -0.000086047 + 4 6 -0.000119082 -0.000280972 0.000064598 + 5 6 -0.000006488 0.000170724 0.000080085 + 6 6 -0.000065605 0.000180812 -0.000272351 + 7 1 -0.000011916 0.000014742 0.000015240 + 8 1 0.000012885 -0.000017425 -0.000002124 + 9 1 -0.000008533 0.000004662 -0.000046424 + 10 1 0.000171662 0.000029944 -0.000152198 + 11 53 0.000658732 -0.000061237 0.000404749 + 12 6 0.000204581 0.000244415 -0.000077212 + 13 8 0.000211593 -0.000033972 0.000164749 + 14 8 -0.000266772 0.000145838 0.000111971 + 15 6 -0.000699837 -0.000330265 -0.000896874 + 16 6 0.000096056 -0.000088457 0.000321284 + 17 6 -0.000247258 0.000225727 -0.000031098 + 18 6 0.000200202 -0.000056133 0.000018090 + 19 6 0.000024188 0.000089268 -0.000061405 + 20 6 -0.000050123 0.000031309 0.000030259 + 21 1 0.000022235 -0.000038924 0.000016285 + 22 6 0.000042401 0.000037743 -0.000005066 + 23 1 -0.000017246 -0.000000630 0.000052453 + 24 6 0.000049467 -0.000047895 -0.000017883 + 25 1 0.000029525 0.000016969 -0.000006874 + 26 1 0.000010628 -0.000010800 -0.000015531 + 27 1 0.000015279 -0.000009530 0.000012056 + 28 6 -0.000119469 0.000028043 -0.000007825 + 29 6 -0.000041492 -0.000387693 -0.000053534 + 30 6 0.000225004 0.000121968 0.000047036 + 31 6 -0.000111243 0.000081340 -0.000118052 + 32 6 -0.000083900 -0.000136015 0.000027453 + 33 6 0.000093923 0.000044794 -0.000045161 + 34 1 -0.000002539 -0.000014509 -0.000000754 + 35 1 -0.000032478 -0.000090516 -0.000051421 + 36 1 -0.000034701 0.000009443 0.000037135 + 37 1 0.000001968 0.000015156 0.000015034 + 38 16 -0.000160268 0.000089640 0.000519511 + 39 6 0.000097513 0.000096099 -0.000074918 + 40 1 -0.000022098 -0.000110332 0.000039562 + 41 1 -0.000013599 -0.000016680 0.000012041 + 42 1 -0.000036156 -0.000011580 -0.000015468 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000896874 RMS 0.000169211 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002713969 RMS 0.000323021 + Search for a local minimum. + Step number 10 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 8 7 9 10 + DE= -9.27D-05 DEPred=-1.41D-04 R= 6.59D-01 + TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 1.6818D-01 1.4758D+00 + Trust test= 6.59D-01 RLast= 4.92D-01 DXMaxT set to 1.68D-01 + ITU= 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- -0.00001 0.00286 0.00544 0.00638 0.01534 + Eigenvalues --- 0.01673 0.01705 0.01731 0.01745 0.01760 + Eigenvalues --- 0.01803 0.01835 0.01858 0.02028 0.02121 + Eigenvalues --- 0.02269 0.02305 0.02353 0.02420 0.02486 + Eigenvalues --- 0.02523 0.02549 0.02590 0.02644 0.02710 + Eigenvalues --- 0.02762 0.02799 0.02874 0.02879 0.02913 + Eigenvalues --- 0.02956 0.03089 0.03717 0.05558 0.05752 + Eigenvalues --- 0.05918 0.08264 0.10535 0.10696 0.11010 + Eigenvalues --- 0.11147 0.11171 0.11362 0.11574 0.11627 + Eigenvalues --- 0.11785 0.12094 0.12202 0.12222 0.12231 + Eigenvalues --- 0.12382 0.12497 0.12601 0.12736 0.13895 + Eigenvalues --- 0.14509 0.14708 0.16671 0.17146 0.18231 + Eigenvalues --- 0.18427 0.18622 0.18770 0.19261 0.19324 + Eigenvalues --- 0.19456 0.19547 0.19623 0.20008 0.20315 + Eigenvalues --- 0.21120 0.21719 0.22080 0.24578 0.25686 + Eigenvalues --- 0.26953 0.27951 0.28652 0.29107 0.29820 + Eigenvalues --- 0.32542 0.32970 0.33634 0.34194 0.34671 + Eigenvalues --- 0.35823 0.36031 0.36081 0.36105 0.36152 + Eigenvalues --- 0.36162 0.36250 0.36269 0.36289 0.36295 + Eigenvalues --- 0.36454 0.36503 0.36750 0.39940 0.40057 + Eigenvalues --- 0.42290 0.42362 0.42545 0.42588 0.42650 + Eigenvalues --- 0.47126 0.47372 0.47759 0.47794 0.48023 + Eigenvalues --- 0.48157 0.51482 0.51601 0.51687 0.52247 + Eigenvalues --- 0.56129 0.56373 0.79329 1.02040 2.47620 + Eigenvalue 1 is -7.32D-06 should be greater than 0.000000 Eigenvector: + D94 D93 D95 D91 D90 + 1 -0.42419 -0.41601 -0.40783 -0.40743 -0.39925 + D92 D85 D89 D83 D88 + 1 -0.39107 -0.02075 0.02053 -0.01854 0.01840 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.01087785D-04 EMin=-1.00000000D-04 + I= 1 Eig= -1.00D-04 Dot1= 3.62D-06 + I= 1 Stepn= 4.20D-01 RXN= 4.20D-01 EDone=F + Mixed 1 eigenvectors in step. Raw Step.Grad= 3.62D-06. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 4.20D-01 in eigenvector direction(s). Step.Grad= 6.48D-07. + Quartic linear search produced a step of -0.17781. + Iteration 1 RMS(Cart)= 0.04665170 RMS(Int)= 0.00472897 + Iteration 2 RMS(Cart)= 0.00519121 RMS(Int)= 0.00004364 + Iteration 3 RMS(Cart)= 0.00005651 RMS(Int)= 0.00000276 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000276 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62757 0.00005 -0.00003 0.00000 -0.00002 2.62755 + R2 2.62731 0.00010 0.00002 0.00001 0.00003 2.62735 + R3 2.04933 0.00000 0.00000 -0.00000 0.00000 2.04933 + R4 2.62511 0.00012 0.00003 0.00001 0.00004 2.62515 + R5 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 + R6 2.63701 -0.00015 -0.00012 0.00000 -0.00012 2.63690 + R7 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 + R8 2.63174 -0.00011 -0.00002 -0.00001 -0.00003 2.63171 + R9 2.89772 -0.00009 -0.00005 -0.00000 -0.00005 2.89767 + R10 2.62430 -0.00036 -0.00006 -0.00001 -0.00007 2.62423 + R11 4.05617 -0.00032 -0.00048 0.00007 -0.00041 4.05576 + R12 2.04613 0.00019 0.00011 -0.00000 0.00011 2.04624 + R13 4.06746 -0.00090 0.00153 -0.00083 0.00070 4.06817 + R14 2.37485 -0.00007 -0.00003 0.00002 -0.00001 2.37484 + R15 2.34700 0.00032 0.00001 -0.00000 0.00001 2.34701 + R16 2.53611 0.00042 0.00020 -0.00002 0.00018 2.53628 + R17 2.83313 0.00013 0.00025 -0.00010 0.00015 2.83328 + R18 3.41685 0.00030 0.00167 -0.00050 0.00117 3.41802 + R19 2.64434 0.00007 0.00004 -0.00000 0.00003 2.64437 + R20 2.64112 0.00002 -0.00002 0.00002 -0.00001 2.64111 + R21 2.62497 0.00004 -0.00002 -0.00000 -0.00003 2.62495 + R22 2.05007 -0.00003 0.00000 -0.00000 0.00000 2.05007 + R23 2.62964 0.00006 0.00004 -0.00001 0.00003 2.62968 + R24 2.04936 -0.00001 0.00001 -0.00001 0.00000 2.04936 + R25 2.63206 0.00003 0.00005 -0.00001 0.00004 2.63210 + R26 2.05017 0.00002 0.00002 -0.00000 0.00001 2.05019 + R27 2.62756 -0.00005 -0.00003 0.00000 -0.00002 2.62754 + R28 2.05016 0.00002 0.00001 -0.00000 0.00001 2.05017 + R29 2.04977 0.00001 0.00001 -0.00000 0.00001 2.04978 + R30 2.63347 0.00006 -0.00007 -0.00118 -0.00125 2.63222 + R31 2.62388 -0.00001 0.00015 0.00130 0.00145 2.62533 + R32 2.05003 -0.00000 0.00001 -0.00001 -0.00000 2.05003 + R33 2.63333 -0.00009 0.00015 0.00114 0.00129 2.63462 + R34 3.36837 -0.00008 -0.00011 0.00008 -0.00003 3.36834 + R35 2.62573 0.00011 -0.00015 -0.00130 -0.00145 2.62429 + R36 2.05037 0.00003 0.00001 -0.00000 0.00001 2.05038 + R37 2.63629 -0.00009 0.00012 0.00121 0.00133 2.63762 + R38 2.05184 0.00005 -0.00002 0.00018 0.00016 2.05200 + R39 2.63974 0.00006 -0.00016 -0.00126 -0.00142 2.63832 + R40 2.84318 -0.00003 0.00001 0.00010 0.00011 2.84328 + R41 2.05187 0.00000 -0.00003 -0.00012 -0.00015 2.05172 + R42 2.06500 0.00008 0.00026 0.00112 0.00138 2.06639 + R43 2.06995 -0.00001 -0.00013 -0.00071 -0.00084 2.06911 + R44 2.06422 0.00001 -0.00009 -0.00038 -0.00047 2.06375 + A1 2.09164 -0.00003 -0.00001 -0.00001 -0.00002 2.09162 + A2 2.10462 -0.00000 -0.00001 -0.00000 -0.00001 2.10461 + A3 2.08692 0.00003 0.00002 0.00001 0.00004 2.08696 + A4 2.09321 0.00004 0.00000 0.00002 0.00002 2.09323 + A5 2.09626 -0.00004 -0.00002 -0.00001 -0.00003 2.09623 + A6 2.09367 0.00000 0.00002 -0.00001 0.00001 2.09367 + A7 2.12028 -0.00013 -0.00002 -0.00001 -0.00004 2.12025 + A8 2.10812 0.00011 0.00011 -0.00003 0.00008 2.10820 + A9 2.05476 0.00003 -0.00009 0.00005 -0.00004 2.05472 + A10 2.04540 0.00002 0.00004 -0.00001 0.00004 2.04544 + A11 2.08855 0.00036 0.00013 0.00002 0.00016 2.08871 + A12 2.14871 -0.00038 -0.00013 -0.00002 -0.00015 2.14856 + A13 2.13604 0.00022 -0.00000 0.00003 0.00003 2.13606 + A14 2.11178 0.00007 0.00039 -0.00005 0.00033 2.11211 + A15 2.03537 -0.00029 -0.00038 0.00003 -0.00036 2.03501 + A16 2.07904 -0.00012 -0.00000 -0.00001 -0.00002 2.07902 + A17 2.09719 0.00020 0.00001 0.00005 0.00005 2.09725 + A18 2.10693 -0.00007 -0.00000 -0.00003 -0.00004 2.10689 + A19 1.99869 -0.00067 -0.00125 0.00076 -0.00049 1.99820 + A20 2.00676 -0.00039 -0.00018 -0.00000 -0.00018 2.00658 + A21 2.04495 0.00018 0.00020 -0.00004 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6.871359 6.506263 5.528217 4.839668 + 35 H 3.143475 3.260334 3.341634 3.321682 3.149527 + 36 H 4.913890 4.371433 3.750057 3.735207 4.319134 + 37 H 7.365775 7.441176 6.698453 5.754659 5.641685 + 38 S 4.216596 5.114223 5.345090 4.776547 3.757325 + 39 C 7.161275 6.732297 5.806035 5.273910 5.791784 + 40 H 6.972201 6.365252 5.307708 4.863197 5.618267 + 41 H 7.690155 7.217055 6.397499 6.046711 6.579582 + 42 H 7.950579 7.593940 6.609146 5.912387 6.350744 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144149 0.000000 + 8 H 3.390498 2.486279 0.000000 + 9 H 3.859438 4.297763 2.485738 0.000000 + 10 H 1.082821 2.469661 4.287366 4.942221 0.000000 + 11 I 3.033723 5.173781 5.986744 5.230059 3.066481 + 12 C 3.856571 5.427571 4.679780 2.685458 4.724754 + 13 O 4.216766 6.070960 5.709282 3.894477 4.877836 + 14 O 4.806117 6.089214 4.846157 2.468325 5.759626 + 15 C 3.795774 5.624894 7.095093 6.898110 3.225007 + 16 C 3.858224 5.354714 6.976969 7.085394 3.209301 + 17 C 5.185258 6.428543 8.264225 8.547300 4.388308 + 18 C 6.208178 7.336642 9.057522 9.313343 5.508748 + 19 C 5.727542 6.866566 8.918140 9.343964 4.778476 + 20 C 7.470369 8.480628 10.324890 10.680782 6.692126 + 21 H 6.189029 7.323970 8.815643 8.951606 5.647854 + 22 C 7.076930 8.076411 10.202670 10.709051 6.105723 + 23 H 5.288258 6.448125 8.547425 8.999504 4.290417 + 24 C 7.853237 8.815782 10.851628 11.322357 6.952275 + 25 H 8.302394 9.260173 11.013498 11.341137 7.583673 + 26 H 7.658659 8.584481 10.802625 11.385352 6.637976 + 27 H 8.907502 9.798284 11.878415 12.398868 7.987354 + 28 C 4.813771 6.372237 6.950905 6.284993 4.888998 + 29 C 3.722451 5.063221 5.762430 5.476119 3.829622 + 30 C 3.564575 4.611856 4.771868 4.409179 4.020562 + 31 C 4.563475 5.640995 5.242562 4.301154 5.178316 + 32 C 5.495542 6.847074 6.526163 5.284231 6.012738 + 33 C 5.577955 7.138646 7.265240 6.189143 5.864804 + 34 H 5.320788 6.950087 7.790818 7.203567 5.195736 + 35 H 3.089588 3.705605 3.878553 3.999932 3.619603 + 36 H 4.894552 5.692564 4.834954 3.790047 5.656445 + 37 H 6.513481 8.167570 8.289072 7.062081 6.754043 + 38 S 3.423348 4.482910 5.920631 6.270828 3.053767 + 39 C 6.737725 8.041911 7.349075 5.764508 7.356073 + 40 H 6.644838 7.909853 6.934717 5.100484 7.385344 + 41 H 7.399825 8.497806 7.718999 6.295200 8.019704 + 42 H 7.384202 8.856667 8.278307 6.594929 7.931102 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.383971 0.000000 + 13 O 2.792434 1.256712 0.000000 + 14 O 4.589362 1.241983 2.244297 0.000000 + 15 C 2.152781 5.405712 4.907193 6.560212 0.000000 + 16 C 3.111281 5.972677 5.707722 7.035497 1.342144 + 17 C 4.475934 7.461414 7.140462 8.522490 2.404135 + 18 C 5.495200 8.260866 7.990334 9.226518 3.542095 + 19 C 5.068708 8.255906 7.848117 9.391391 2.963597 + 20 C 6.754304 9.626306 9.309796 10.605650 4.701541 + 21 H 5.493965 7.938141 7.751382 8.805314 3.809405 + 22 C 6.416239 9.625380 9.192171 10.752575 4.286919 + 23 H 4.702230 7.923120 7.483756 9.104780 2.789262 + 24 C 7.155382 10.247134 9.855285 11.308112 5.008612 + 25 H 7.584553 10.311008 10.027417 11.226167 5.608473 + 26 H 7.042320 10.309055 9.832875 11.472209 4.981699 + 27 H 8.214224 11.326880 10.917427 12.387527 6.064155 + 28 C 3.711286 4.991393 4.931329 5.653096 3.559678 + 29 C 3.530394 4.689097 4.874333 5.388286 3.426203 + 30 C 4.051025 4.136219 4.667589 4.599241 4.503166 + 31 C 4.649731 3.901830 4.518732 4.038680 5.444243 + 32 C 4.791212 4.248438 4.568564 4.369957 5.541410 + 33 C 4.340411 4.775762 4.767791 5.184731 4.687051 + 34 H 3.856068 5.730524 5.473809 6.496267 3.198635 + 35 H 4.411255 4.334506 5.030184 4.775590 4.870612 + 36 H 5.364604 3.941857 4.795508 3.782944 6.354030 + 37 H 4.885139 5.401897 5.216730 5.770244 5.165962 + 38 S 3.802225 5.736374 5.848956 6.607717 2.891099 + 39 C 5.921456 4.732272 5.079044 4.496719 6.882842 + 40 H 5.958008 4.152322 4.627179 3.685368 7.219297 + 41 H 6.858164 5.633306 6.094267 5.298115 7.680118 + 42 H 6.131610 5.196670 5.304786 5.026132 7.037948 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499310 0.000000 + 18 C 2.525101 1.399341 0.000000 + 19 C 2.512787 1.397616 2.404556 0.000000 + 20 C 3.801478 2.423078 1.389062 2.776738 0.000000 + 21 H 2.732420 2.153055 1.084850 3.389866 2.144633 + 22 C 3.795944 2.424494 2.778353 1.391565 2.404525 + 23 H 2.705107 2.146436 3.386771 1.084476 3.861182 + 24 C 4.304204 2.805460 2.412603 2.411727 1.392848 + 25 H 4.667442 3.402172 2.144148 3.861630 1.084913 + 26 H 4.658315 3.403160 3.863196 2.146576 3.390465 + 27 H 5.388849 3.890156 3.395647 3.396014 2.153239 + 28 C 3.199209 4.174638 4.198601 5.489197 5.500408 + 29 C 2.839339 3.994998 4.227079 5.262783 5.592075 + 30 C 4.037740 5.270936 5.546120 6.473765 6.896077 + 31 C 5.157792 6.396270 6.576734 7.638634 7.913529 + 32 C 5.382424 6.530335 6.582675 7.814247 7.873339 + 33 C 4.529662 5.531127 5.498118 6.825382 6.743751 + 34 H 2.838384 3.533230 3.443167 4.831635 4.675411 + 35 H 4.340771 5.562078 5.941604 6.656788 7.263850 + 36 H 6.092312 7.362994 7.578254 8.571324 8.913059 + 37 H 5.123292 5.979699 5.840185 7.241531 6.980972 + 38 S 1.808738 2.747063 3.186850 3.894038 4.502487 + 39 C 6.831811 7.966036 7.968930 9.244115 9.219058 + 40 H 7.290113 8.538610 8.687911 9.757574 9.985998 + 41 H 7.476905 8.534880 8.406301 9.862213 9.611174 + 42 H 7.089286 8.145994 8.098802 9.404833 9.291608 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863185 0.000000 + 23 H 4.285303 2.150654 0.000000 + 24 C 3.393009 1.390435 3.394259 0.000000 + 25 H 2.463133 3.389708 4.946075 2.152104 0.000000 + 26 H 4.948029 1.084904 2.472039 2.150564 4.290121 + 27 H 4.287796 2.151963 4.291795 1.084697 2.482116 + 28 C 3.468690 6.542005 5.854326 6.551559 5.866258 + 29 C 3.608584 6.412767 5.519689 6.556165 6.065381 + 30 C 4.907537 7.663339 6.622333 7.851022 7.339724 + 31 C 5.833943 8.817803 7.799904 8.943539 8.269355 + 32 C 5.775230 8.931503 8.055058 8.962255 8.150377 + 33 C 4.701803 7.866946 7.156608 7.836174 7.009564 + 34 H 2.769386 5.778544 5.303475 5.718381 5.039658 + 35 H 5.404698 7.860129 6.718987 8.130363 7.757765 + 36 H 6.842592 9.773041 8.676491 9.930159 9.265872 + 37 H 5.044807 8.193487 7.622631 8.083550 7.167045 + 38 S 2.910704 5.028408 4.161947 5.282367 5.139792 + 39 C 7.125753 10.344424 9.477716 10.337808 9.426755 + 40 H 7.909313 10.932589 9.881269 11.039957 10.272644 + 41 H 7.485474 10.910140 10.166308 10.802132 9.721866 + 42 H 7.265802 10.453438 9.669067 10.406833 9.463282 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482065 0.000000 + 28 C 7.536367 7.549458 0.000000 + 29 C 7.371521 7.592438 1.392911 0.000000 + 30 C 8.588043 8.884840 2.406369 1.394180 0.000000 + 31 C 9.764235 9.965201 2.773917 2.410958 1.388714 + 32 C 9.907147 9.954913 2.428063 2.810913 2.426111 + 33 C 8.856048 8.805198 1.389267 2.409093 2.771492 + 34 H 6.781871 6.688158 1.084827 2.153046 3.392725 + 35 H 8.729270 9.160296 3.392300 2.153848 1.085017 + 36 H 10.699329 10.953628 3.859704 3.389686 2.139739 + 37 H 9.177981 8.999792 2.139756 3.387633 3.857140 + 38 S 5.942721 6.323702 2.785931 1.782450 2.735461 + 39 C 11.320473 11.307734 3.811359 4.315497 3.803742 + 40 H 11.868474 12.042684 4.494486 4.814155 4.102097 + 41 H 11.919329 11.740667 4.394649 4.813831 4.203376 + 42 H 11.424498 11.345941 4.027809 4.824595 4.577105 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.395768 0.000000 + 33 C 2.393166 1.396140 0.000000 + 34 H 3.858695 3.405964 2.146404 0.000000 + 35 H 2.145488 3.403907 3.856143 4.293671 0.000000 + 36 H 1.085870 2.150184 3.381286 4.944481 2.457436 + 37 H 3.380828 2.149932 1.085726 2.458131 4.941709 + 38 S 4.036895 4.592188 4.070936 2.943716 2.857199 + 39 C 2.520326 1.504601 2.529768 4.675339 4.664893 + 40 H 2.767444 2.153866 3.312006 5.406495 4.815985 + 41 H 2.908612 2.152355 3.182463 5.263352 4.980617 + 42 H 3.421368 2.156896 2.643071 4.701692 5.526280 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.284119 0.000000 + 38 S 4.874632 4.925501 0.000000 + 39 C 2.721009 2.735614 6.096514 0.000000 + 40 H 2.642992 3.594295 6.565186 1.093484 0.000000 + 41 H 2.913311 3.383797 6.553532 1.094927 1.762636 + 42 H 3.769000 2.398543 6.587740 1.092090 1.771638 + 41 42 + 41 H 0.000000 + 42 H 1.768527 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.618224 -2.141238 2.672840 + 2 6 0 -2.960727 -1.784354 2.733140 + 3 6 0 -3.593713 -1.274440 1.606591 + 4 6 0 -2.910434 -1.101761 0.402260 + 5 6 0 -1.558255 -1.434541 0.384274 + 6 6 0 -0.908360 -1.966458 1.490230 + 7 1 0 -1.117481 -2.554178 3.541627 + 8 1 0 -3.516982 -1.913047 3.655344 + 9 1 0 -4.642484 -1.001775 1.635016 + 10 1 0 0.138999 -2.236555 1.439343 + 11 53 0 -0.370086 -1.139305 -1.378490 + 12 6 0 -3.667259 -0.605370 -0.835507 + 13 8 0 -3.088053 -0.814995 -1.930908 + 14 8 0 -4.773828 -0.073413 -0.648297 + 15 6 0 1.730171 -0.854186 -1.001538 + 16 6 0 2.223336 -0.215858 0.071157 + 17 6 0 3.715237 -0.071072 0.105759 + 18 6 0 4.316716 1.174483 0.317825 + 19 6 0 4.536089 -1.182251 -0.105933 + 20 6 0 5.699234 1.307129 0.294511 + 21 1 0 3.695963 2.046981 0.491933 + 22 6 0 5.921317 -1.050591 -0.122110 + 23 1 0 4.080845 -2.155546 -0.252686 + 24 6 0 6.507933 0.194497 0.075236 + 25 1 0 6.147340 2.283235 0.447660 + 26 1 0 6.541982 -1.925677 -0.283412 + 27 1 0 7.587591 0.298368 0.064403 + 28 6 0 0.326583 2.336438 -0.279624 + 29 6 0 0.140379 1.547985 0.853456 + 30 6 0 -1.079904 1.593805 1.526174 + 31 6 0 -2.097759 2.418808 1.065886 + 32 6 0 -1.934216 3.199179 -0.079733 + 33 6 0 -0.706931 3.141063 -0.742757 + 34 1 0 1.268823 2.305581 -0.816355 + 35 1 0 -1.245457 0.967828 2.396810 + 36 1 0 -3.045998 2.435384 1.594736 + 37 1 0 -0.553869 3.735454 -1.638341 + 38 16 0 1.438414 0.525718 1.522189 + 39 6 0 -3.050227 4.079189 -0.573622 + 40 1 0 -3.993819 3.528329 -0.617166 + 41 1 0 -3.200688 4.930337 0.098519 + 42 1 0 -2.835668 4.471477 -1.569982 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2578910 0.1131203 0.1021143 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.0756385699 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.0390703823 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.0337299259 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.04D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.06D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000399 0.000021 -0.000731 Ang= -0.10 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38901603. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1725. + Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1725 207. + Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1725. + Iteration 1 A^-1*A deviation from orthogonality is 6.14D-15 for 2631 2627. + Error on total polarization charges = 0.06490 + SCF Done: E(RwB97XD) = -8316.25158071 A.U. after 14 cycles + NFock= 14 Conv=0.53D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.35 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000066692 -0.000049013 0.000038637 + 2 6 0.000074653 0.000023813 0.000000973 + 3 6 -0.000037429 0.000082232 -0.000076853 + 4 6 -0.000107086 -0.000217764 0.000038628 + 5 6 -0.000000748 0.000084241 0.000073225 + 6 6 -0.000040821 0.000142886 -0.000249443 + 7 1 -0.000011590 0.000011248 0.000010942 + 8 1 0.000011844 -0.000014107 -0.000001160 + 9 1 -0.000008620 0.000003182 -0.000031833 + 10 1 0.000136221 0.000022015 -0.000144218 + 11 53 0.000622485 -0.000102643 0.000316790 + 12 6 0.000198957 0.000185451 -0.000105441 + 13 8 0.000239330 0.000006321 0.000148364 + 14 8 -0.000277002 0.000088233 0.000111123 + 15 6 -0.000762095 -0.000265670 -0.000722057 + 16 6 0.000085530 0.000081460 0.000374553 + 17 6 -0.000197982 0.000164100 -0.000033925 + 18 6 0.000155842 -0.000050914 0.000040308 + 19 6 0.000009176 0.000071284 -0.000058563 + 20 6 -0.000028840 0.000021051 0.000020065 + 21 1 0.000021234 -0.000032843 0.000008781 + 22 6 0.000036176 0.000029186 -0.000013845 + 23 1 -0.000009323 -0.000004468 0.000047591 + 24 6 0.000034446 -0.000038675 -0.000012322 + 25 1 0.000022255 0.000011738 -0.000005802 + 26 1 0.000008421 -0.000008455 -0.000011360 + 27 1 0.000011131 -0.000009360 0.000010234 + 28 6 -0.000097551 -0.000005615 -0.000005383 + 29 6 -0.000016835 -0.000281614 -0.000038514 + 30 6 0.000206514 0.000179292 0.000091413 + 31 6 -0.000020519 0.000080934 -0.000048673 + 32 6 -0.000043059 -0.000083500 -0.000019385 + 33 6 0.000074411 0.000027777 -0.000038047 + 34 1 0.000002047 -0.000009510 -0.000003987 + 35 1 -0.000035762 -0.000074789 -0.000047262 + 36 1 -0.000040758 -0.000012764 0.000028171 + 37 1 -0.000002315 0.000013276 0.000006098 + 38 16 -0.000126981 -0.000018194 0.000327005 + 39 6 -0.000047976 -0.000003385 0.000039599 + 40 1 -0.000007652 -0.000056585 -0.000039272 + 41 1 0.000019426 0.000016368 -0.000011313 + 42 1 0.000017535 -0.000006221 -0.000013841 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000762095 RMS 0.000148431 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001491930 RMS 0.000212544 + Search for a local minimum. + Step number 11 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 8 7 9 11 10 + ITU= 0 1 1 -1 1 0 -1 1 0 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.25957 -0.00000 0.00313 0.00610 0.00680 + Eigenvalues --- 0.01578 0.01670 0.01708 0.01740 0.01759 + Eigenvalues --- 0.01765 0.01805 0.01848 0.01876 0.02057 + Eigenvalues --- 0.02122 0.02274 0.02306 0.02352 0.02420 + Eigenvalues --- 0.02492 0.02548 0.02579 0.02583 0.02696 + Eigenvalues --- 0.02710 0.02781 0.02806 0.02875 0.02912 + Eigenvalues --- 0.02934 0.02956 0.03210 0.05047 0.05561 + Eigenvalues --- 0.05827 0.06003 0.08238 0.10535 0.10696 + Eigenvalues --- 0.11074 0.11153 0.11172 0.11361 0.11585 + Eigenvalues --- 0.11655 0.11841 0.12126 0.12205 0.12223 + Eigenvalues --- 0.12231 0.12417 0.12507 0.12601 0.12857 + Eigenvalues --- 0.14175 0.14510 0.16070 0.17011 0.17401 + Eigenvalues --- 0.18235 0.18529 0.18726 0.18791 0.19263 + Eigenvalues --- 0.19330 0.19475 0.19548 0.19866 0.20030 + Eigenvalues --- 0.20357 0.21465 0.21724 0.23556 0.25476 + Eigenvalues --- 0.26144 0.26925 0.28222 0.28619 0.29552 + Eigenvalues --- 0.32414 0.32881 0.33622 0.34147 0.34657 + Eigenvalues --- 0.35365 0.35822 0.36031 0.36082 0.36106 + Eigenvalues --- 0.36156 0.36171 0.36250 0.36269 0.36291 + Eigenvalues --- 0.36340 0.36452 0.36529 0.37140 0.40037 + Eigenvalues --- 0.42060 0.42290 0.42504 0.42580 0.42654 + Eigenvalues --- 0.43546 0.47372 0.47502 0.47764 0.47791 + Eigenvalues --- 0.48025 0.48263 0.51593 0.51616 0.51714 + Eigenvalues --- 0.55685 0.56056 0.79214 1.00378 1.49485 + RFO step: Lambda=-2.59574063D-01 EMin=-2.59567739D-01 + I= 1 Eig= -2.60D-01 Dot1= 5.39D-04 + I= 1 Stepn= 4.20D-01 RXN= 4.20D-01 EDone=F + Mixed 1 eigenvectors in step. Raw Step.Grad= 5.39D-04. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 4.20D-01 in eigenvector direction(s). Step.Grad= 2.55D-05. + Skip linear search -- no minimum in search direction. + Maximum step size ( 0.168) exceeded in Quadratic search. + -- Step size not scaled. + Iteration 1 RMS(Cart)= 0.42391792 RMS(Int)= 0.01287769 + Iteration 2 RMS(Cart)= 0.20858350 RMS(Int)= 0.00215493 + Iteration 3 RMS(Cart)= 0.00638978 RMS(Int)= 0.00009065 + Iteration 4 RMS(Cart)= 0.00000722 RMS(Int)= 0.00009060 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009060 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62755 0.00006 0.00000 -0.00550 -0.00552 2.62203 + R2 2.62735 0.00009 0.00000 0.00247 0.00247 2.62981 + R3 2.04933 0.00000 0.00000 0.00040 0.00040 2.04974 + R4 2.62515 0.00011 0.00000 0.00345 0.00344 2.62859 + R5 2.04967 0.00000 0.00000 0.00011 0.00011 2.04978 + R6 2.63690 -0.00012 0.00000 -0.01123 -0.01123 2.62567 + R7 2.04848 0.00000 0.00000 -0.00023 -0.00023 2.04825 + R8 2.63171 -0.00013 0.00000 0.00626 0.00628 2.63800 + R9 2.89767 -0.00010 0.00000 0.00338 0.00338 2.90105 + R10 2.62423 -0.00033 0.00000 -0.00904 -0.00903 2.61521 + R11 4.05576 -0.00029 0.00000 -0.00111 -0.00111 4.05465 + R12 2.04624 0.00015 0.00000 0.00677 0.00677 2.05300 + R13 4.06817 -0.00081 0.00000 0.02144 0.02144 4.08961 + R14 2.37484 -0.00004 0.00000 -0.00822 -0.00822 2.36662 + R15 2.34701 0.00031 0.00000 0.00337 0.00337 2.35038 + R16 2.53628 0.00045 0.00000 0.02128 0.02128 2.55757 + R17 2.83328 0.00009 0.00000 0.00806 0.00806 2.84134 + R18 3.41802 0.00017 0.00000 0.10542 0.10542 3.52344 + R19 2.64437 0.00006 0.00000 0.00528 0.00529 2.64966 + R20 2.64111 0.00002 0.00000 -0.00061 -0.00060 2.64051 + R21 2.62495 0.00004 0.00000 -0.00219 -0.00220 2.62275 + R22 2.05007 -0.00003 0.00000 0.00006 0.00006 2.05013 + R23 2.62968 0.00004 0.00000 0.00403 0.00403 2.63371 + R24 2.04936 -0.00001 0.00000 0.00019 0.00019 2.04955 + R25 2.63210 0.00002 0.00000 0.00318 0.00317 2.63527 + R26 2.05019 0.00002 0.00000 0.00193 0.00193 2.05211 + R27 2.62754 -0.00004 0.00000 -0.00201 -0.00202 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2.31580 + D94 -1.90239 -0.00000 0.00000 -0.01563 -0.01563 -1.91803 + D95 0.19418 0.00000 0.00000 0.01073 0.01095 0.20513 + Item Value Threshold Converged? + Maximum Force 0.001492 0.000450 NO + RMS Force 0.000213 0.000300 YES + Maximum Displacement 2.632796 0.001800 NO + RMS Displacement 0.625955 0.001200 NO + Predicted change in Energy=-2.347597D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.168657 -2.361326 2.225541 + 2 6 0 -2.427407 -1.843313 2.494644 + 3 6 0 -3.092883 -1.100945 1.524651 + 4 6 0 -2.524924 -0.857537 0.280171 + 5 6 0 -1.241174 -1.356214 0.052064 + 6 6 0 -0.568305 -2.113747 0.994715 + 7 1 0 -0.644318 -2.951478 2.969387 + 8 1 0 -2.896041 -2.025389 3.455786 + 9 1 0 -4.080483 -0.693922 1.708489 + 10 1 0 0.423464 -2.504561 0.785129 + 11 53 0 -0.151205 -0.961571 -1.753467 + 12 6 0 -3.329769 -0.079229 -0.770168 + 13 8 0 -2.943976 -0.237248 -1.951103 + 14 8 0 -4.295487 0.598097 -0.375737 + 15 6 0 1.997639 -0.892225 -1.506279 + 16 6 0 2.423976 -0.460416 -0.296532 + 17 6 0 3.880841 -0.103219 -0.193134 + 18 6 0 4.299710 1.138640 0.305195 + 19 6 0 4.864916 -0.995938 -0.625678 + 20 6 0 5.643783 1.481918 0.348693 + 21 1 0 3.556630 1.846432 0.657086 + 22 6 0 6.216238 -0.658231 -0.577900 + 23 1 0 4.559838 -1.968032 -0.997522 + 24 6 0 6.613025 0.581938 -0.093251 + 25 1 0 5.940114 2.455284 0.728159 + 26 1 0 6.959232 -1.373430 -0.916833 + 27 1 0 7.664914 0.845886 -0.053050 + 28 6 0 -0.165024 1.749507 0.146919 + 29 6 0 -0.004984 0.670271 1.022921 + 30 6 0 -1.101313 0.221799 1.755320 + 31 6 0 -2.339101 0.844671 1.613066 + 32 6 0 -2.513920 1.905004 0.733071 + 33 6 0 -1.407591 2.350061 -0.000224 + 34 1 0 0.679432 2.103726 -0.433677 + 35 1 0 -0.996844 -0.632302 2.418392 + 36 1 0 -3.186323 0.481685 2.183693 + 37 1 0 -1.520226 3.175319 -0.695790 + 38 16 0 1.555949 -0.131033 1.320403 + 39 6 0 -3.873219 2.529018 0.607783 + 40 1 0 -4.622743 1.733492 0.494642 + 41 1 0 -4.134167 3.084959 1.514481 + 42 1 0 -3.955256 3.209154 -0.242261 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.387517 0.000000 + 3 C 2.404673 1.390991 0.000000 + 4 C 2.808078 2.425933 1.389444 0.000000 + 5 C 2.395728 2.758734 2.379601 1.395967 0.000000 + 6 C 1.391636 2.403993 2.771298 2.432486 1.383907 + 7 H 1.084673 2.152397 3.392227 3.892704 3.378147 + 8 H 2.147140 1.084695 2.150029 3.403841 3.843397 + 9 H 3.395041 2.161434 1.083890 2.118166 3.353215 + 10 H 2.151779 3.389270 3.857684 3.414770 2.151070 + 11 I 4.339012 4.899491 4.406694 3.127467 2.145627 + 12 C 4.341963 3.819063 2.523135 1.535171 2.582437 + 13 O 5.010771 4.755098 3.584551 2.353497 2.857323 + 14 O 5.030099 4.205864 2.818594 2.384110 3.651187 + 15 C 5.109812 6.040943 5.928197 4.862734 3.624035 + 16 C 4.783443 5.765326 5.844889 4.998190 3.789103 + 17 C 6.037091 7.074325 7.251143 6.467367 5.278746 + 18 C 6.770564 7.677228 7.820054 7.110624 6.081921 + 19 C 6.811589 7.976994 8.243877 7.446439 6.154142 + 20 C 8.043782 8.989237 9.186044 8.497383 7.452894 + 21 H 6.518713 7.266329 7.325007 6.666244 5.800165 + 22 C 8.080625 9.249732 9.553871 8.785438 7.516450 + 23 H 6.584716 7.812322 8.104156 7.284199 5.926863 + 24 C 8.636792 9.711254 9.982703 9.258166 8.091106 + 25 H 8.716451 9.571511 9.740442 9.101228 8.158157 + 26 H 8.770008 9.998398 10.347952 9.573305 8.257464 + 27 H 9.670066 10.750697 11.045791 10.336609 9.174895 + 28 C 4.714542 4.851655 4.312259 3.519029 3.288252 + 29 C 3.462805 3.788431 3.595005 3.039075 2.564639 + 30 C 2.626438 2.563165 2.401918 2.316829 2.326105 + 31 C 3.467489 2.830236 2.088402 2.169943 2.913085 + 32 C 4.715800 4.142524 3.161887 2.799442 3.566398 + 33 C 5.216156 4.984855 4.132178 3.408188 3.710378 + 34 H 5.515756 5.814347 5.323093 4.421149 3.986961 + 35 H 1.748209 1.875866 2.326323 2.637754 2.486616 + 36 H 3.486464 2.465413 1.716911 2.419578 3.421303 + 37 H 6.269946 6.015689 5.068534 4.269174 4.601298 + 38 S 3.635514 4.491978 4.753323 4.273571 3.306607 + 39 C 5.817840 4.976736 3.824422 3.659780 4.725623 + 40 H 5.629765 4.648983 3.381629 3.340700 4.601865 + 41 H 6.241945 5.306752 4.313486 4.433561 5.498371 + 42 H 6.699659 5.945788 4.737363 4.342437 5.319347 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.146369 0.000000 + 8 H 3.388662 2.482837 0.000000 + 9 H 3.854967 4.300424 2.495746 0.000000 + 10 H 1.086401 2.472019 4.287321 4.941309 0.000000 + 11 I 3.008984 5.148615 5.983489 5.243663 3.025811 + 12 C 3.857428 5.426391 4.672723 2.661796 4.731589 + 13 O 4.224086 6.071794 5.695102 3.859121 4.895643 + 14 O 4.808754 6.092648 4.849917 2.461613 5.765638 + 15 C 3.785651 5.590353 7.060754 6.878781 3.213753 + 16 C 3.654391 5.126992 6.695641 6.810479 3.057870 + 17 C 5.024749 6.212180 7.933188 8.206569 4.321677 + 18 C 5.895000 6.947690 8.468538 8.692247 5.341211 + 19 C 5.778846 6.862965 8.828962 9.249849 4.898246 + 20 C 7.206677 8.127930 9.740833 10.057071 6.582874 + 21 H 5.728185 6.783409 8.028741 8.116917 5.363232 + 22 C 7.114891 8.056641 10.058497 10.547573 6.230812 + 23 H 5.503463 6.617158 8.684779 9.143359 4.536001 + 24 C 7.747380 8.633297 10.479320 10.919029 6.971994 + 25 H 7.956545 8.809706 10.275895 10.549451 7.418675 + 26 H 7.801660 8.683715 10.801447 11.367909 6.847802 + 27 H 8.811534 9.622808 11.493038 11.976159 8.022882 + 28 C 3.975692 5.504117 5.714621 4.872337 4.341742 + 29 C 2.840578 4.161075 4.641511 4.352094 3.212424 + 30 C 2.513442 3.428190 3.341030 3.117080 3.270971 + 31 C 3.502900 4.372944 3.455871 2.325680 4.419796 + 32 C 4.472609 5.664092 4.796580 3.187472 5.298603 + 33 C 4.649719 6.124335 5.770966 4.396577 5.247560 + 34 H 4.624308 6.236043 6.705335 5.922204 4.773606 + 35 H 2.098853 2.409657 2.573679 3.164900 2.861848 + 36 H 3.873493 4.343467 2.826287 1.551578 4.889192 + 37 H 5.633665 7.192939 6.795278 5.225563 6.183210 + 38 S 2.923984 3.938938 5.288540 5.677747 2.683780 + 39 C 5.712043 6.785190 5.459727 3.412017 6.620412 + 40 H 5.611575 6.625795 5.087146 2.767636 6.596186 + 41 H 6.325509 7.122806 5.605111 3.784239 7.248909 + 42 H 6.429216 7.696127 6.495993 4.365216 7.271537 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.442190 0.000000 + 13 O 2.891933 1.252363 0.000000 + 14 O 4.637432 1.243767 2.237445 0.000000 + 15 C 2.164126 5.439127 5.004640 6.565258 0.000000 + 16 C 3.000896 5.785778 5.621595 6.802787 1.353407 + 17 C 4.407812 7.233702 7.048869 8.208381 2.427618 + 18 C 5.334756 7.800549 7.710703 8.639054 3.564461 + 19 C 5.141455 8.247066 7.956831 9.301419 3.001248 + 20 C 6.631109 9.176801 9.055066 10.004750 4.729888 + 21 H 5.238672 7.291619 7.307684 8.017531 3.822413 + 22 C 6.482153 9.565482 9.272132 10.588464 4.325877 + 23 H 4.876305 8.115736 7.759650 9.240585 2.825077 + 24 C 7.133971 9.987718 9.770310 10.912180 5.046939 + 25 H 7.411986 9.726226 9.662051 10.461130 5.633972 + 26 H 7.171325 10.371114 10.021684 11.438898 5.019602 + 27 H 8.200612 11.056815 10.831636 11.967318 6.103352 + 28 C 3.310831 3.768413 4.008923 4.319680 3.793273 + 29 C 3.223759 3.851119 4.278561 4.513299 3.584514 + 30 C 3.822912 3.381526 4.164577 3.858205 4.634930 + 31 C 4.402606 2.741317 3.773556 2.800639 5.617333 + 32 C 4.470184 2.619641 3.461067 2.472133 5.761366 + 33 C 3.952123 3.192027 3.586165 3.398578 4.937227 + 34 H 3.439164 4.577359 4.572946 5.198085 3.444396 + 35 H 4.269418 3.989404 4.799988 4.494673 4.943433 + 36 H 5.176500 3.010066 4.203824 2.791859 6.509760 + 37 H 4.484056 3.724522 3.904932 3.800866 5.438490 + 38 S 3.612872 5.314452 5.564473 6.135781 2.960512 + 39 C 5.622553 2.999507 3.881188 2.207732 7.116258 + 40 H 5.684365 2.560758 3.561424 1.467575 7.397806 + 41 H 6.551173 3.984816 4.946098 3.127847 7.908351 + 42 H 5.843757 3.388714 3.977501 2.636511 7.338665 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.503574 0.000000 + 18 C 2.537209 1.402140 0.000000 + 19 C 2.520577 1.397299 2.396332 0.000000 + 20 C 3.815250 2.431913 1.387900 2.774131 0.000000 + 21 H 2.741138 2.151540 1.084880 3.381740 2.141071 + 22 C 3.807827 2.431082 2.771584 1.393700 2.401357 + 23 H 2.706696 2.141403 3.378779 1.084577 3.858677 + 24 C 4.321568 2.818554 2.412489 2.414344 1.394527 + 25 H 4.681295 3.411059 2.145548 3.860034 1.085932 + 26 H 4.667645 3.407883 3.857059 2.147890 3.388949 + 27 H 5.406767 3.903797 3.396858 3.400031 2.156595 + 28 C 3.432686 4.462875 4.509109 5.782272 5.818467 + 29 C 2.986512 4.144479 4.389178 5.404633 5.746470 + 30 C 4.135599 5.359475 5.666967 6.538190 7.004486 + 31 C 5.294971 6.545879 6.772795 7.765158 8.107476 + 32 C 5.571186 6.766371 6.869930 8.044183 8.177706 + 33 C 4.761038 5.832950 5.842440 7.136613 7.113178 + 34 H 3.104363 3.895829 3.818866 5.211819 5.063945 + 35 H 4.370626 5.558040 5.971208 6.615045 7.269905 + 36 H 6.206007 7.479052 7.746033 8.654385 9.074055 + 37 H 5.379099 6.338217 6.246734 7.627210 7.435159 + 38 S 1.864522 2.774291 3.189191 3.935042 4.500691 + 39 C 7.029166 8.227733 8.295871 9.502723 9.577937 + 40 H 7.422630 8.726825 8.944267 9.935823 10.270645 + 41 H 7.671942 8.793223 8.739612 10.110267 9.976829 + 42 H 7.359571 8.507564 8.528259 9.778816 9.771086 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.856428 0.000000 + 23 H 4.277183 2.152980 0.000000 + 24 C 3.391681 1.389368 3.396414 0.000000 + 25 H 2.461046 3.387626 4.944579 2.153357 0.000000 + 26 H 4.941906 1.085553 2.473287 2.149794 4.289948 + 27 H 4.287585 2.153253 4.295539 1.085244 2.485032 + 28 C 3.757709 6.858795 6.119981 6.882067 6.173222 + 29 C 3.768591 6.559813 5.646277 6.712055 6.214285 + 30 C 5.053908 7.730778 6.664994 7.940902 7.458231 + 31 C 6.056159 8.958396 7.894418 9.117078 8.480715 + 32 C 6.071308 9.192631 8.248237 9.259289 8.471925 + 33 C 5.032811 8.216221 7.433084 8.213719 7.384469 + 34 H 3.087755 6.189138 5.652848 6.135084 5.398910 + 35 H 5.475440 7.810697 6.658031 8.105112 7.778911 + 36 H 7.047019 9.865797 8.724922 10.060902 9.450160 + 37 H 5.419472 8.634979 7.969460 8.557946 7.629073 + 38 S 2.890170 5.059623 4.215531 5.299129 5.124519 + 39 C 7.461301 10.647137 9.691075 10.688493 9.814348 + 40 H 8.181765 11.151421 10.012374 11.309915 10.590064 + 41 H 7.836928 11.203589 10.364777 11.151325 10.124521 + 42 H 7.687279 10.887084 9.994024 10.890960 9.971378 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.483843 0.000000 + 28 C 7.851072 7.884444 0.000000 + 29 C 7.512633 7.746992 1.399194 0.000000 + 30 C 8.640460 8.972537 2.407797 1.392650 0.000000 + 31 C 9.888344 10.141807 2.773973 2.413874 1.392955 + 32 C 10.159277 10.263935 2.425915 2.811288 2.423557 + 33 C 9.203710 9.196503 1.387908 2.415745 2.775831 + 34 H 7.194438 7.108024 1.084282 2.155201 3.391815 + 35 H 8.658645 9.127931 3.394780 2.151238 1.086309 + 36 H 10.769726 11.085351 3.857988 3.391736 2.144367 + 37 H 9.625029 9.497693 2.140016 3.394877 3.860921 + 38 S 5.978649 6.337208 2.806286 1.779633 2.715637 + 39 C 11.614454 11.678962 3.817164 4.311673 3.784648 + 40 H 12.074244 12.331842 4.471289 4.767936 4.034227 + 41 H 12.200492 12.111520 4.405423 4.808586 4.177785 + 42 H 11.856693 11.859561 4.080182 4.863256 4.589075 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.388978 0.000000 + 33 C 2.395123 1.399915 0.000000 + 34 H 3.858227 3.405625 2.145746 0.000000 + 35 H 2.152128 3.402903 3.861723 4.293023 0.000000 + 36 H 1.084048 2.140623 3.379972 4.942236 2.467765 + 37 H 3.381315 2.154709 1.085150 2.460794 4.946720 + 38 S 4.026048 4.588489 4.084415 2.973083 2.823757 + 39 C 2.490208 1.500928 2.545785 4.689578 4.641744 + 40 H 2.693677 2.129178 3.310929 5.395545 4.737609 + 41 H 2.872433 2.151301 3.204469 5.284777 4.947512 + 42 H 3.412473 2.174748 2.699485 4.768537 5.530647 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.280534 0.000000 + 38 S 4.858995 4.945689 0.000000 + 39 C 2.673368 2.766511 6.087656 0.000000 + 40 H 2.546216 3.622376 6.506501 1.098840 0.000000 + 41 H 2.850139 3.424347 6.538936 1.095109 1.762169 + 42 H 3.730362 2.477136 6.631149 1.091737 1.779366 + 41 42 + 41 H 0.000000 + 42 H 1.770190 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.398209 0.546497 3.072586 + 2 6 0 -2.681248 0.975662 2.764638 + 3 6 0 -3.286691 0.558123 1.583978 + 4 6 0 -2.634255 -0.283877 0.691836 + 5 6 0 -1.329557 -0.666735 1.007915 + 6 6 0 -0.714523 -0.279724 2.185690 + 7 1 0 -0.919611 0.855772 3.995522 + 8 1 0 -3.215138 1.627272 3.447959 + 9 1 0 -4.291385 0.872818 1.326346 + 10 1 0 0.295930 -0.605997 2.415469 + 11 53 0 -0.118421 -1.846488 -0.313088 + 12 6 0 -3.373454 -0.756321 -0.567979 + 13 8 0 -2.900849 -1.787307 -1.099134 + 14 8 0 -4.375873 -0.113702 -0.927357 + 15 6 0 2.005555 -1.457292 -0.169233 + 16 6 0 2.336386 -0.191177 0.176042 + 17 6 0 3.776061 0.196713 -0.017891 + 18 6 0 4.137882 1.340733 -0.743357 + 19 6 0 4.802991 -0.598512 0.497355 + 20 6 0 5.469628 1.663900 -0.963088 + 21 1 0 3.360076 1.981101 -1.145738 + 22 6 0 6.141745 -0.274514 0.284840 + 23 1 0 4.541189 -1.477520 1.076243 + 24 6 0 6.482560 0.855824 -0.447639 + 25 1 0 5.722135 2.549277 -1.538931 + 26 1 0 6.918648 -0.908491 0.700679 + 27 1 0 7.524432 1.111105 -0.612231 + 28 6 0 -0.312950 1.253018 -1.460619 + 29 6 0 -0.199369 1.367127 -0.070719 + 30 6 0 -1.338436 1.636666 0.683834 + 31 6 0 -2.572523 1.789980 0.056261 + 32 6 0 -2.700250 1.660825 -1.320788 + 33 6 0 -1.551092 1.389292 -2.072762 + 34 1 0 0.565474 1.036919 -2.058398 + 35 1 0 -1.268492 1.700720 1.765995 + 36 1 0 -3.452845 1.992732 0.655499 + 37 1 0 -1.626369 1.281638 -3.149932 + 38 16 0 1.348616 1.261521 0.800878 + 39 6 0 -4.056760 1.820364 -1.943052 + 40 1 0 -4.783312 1.223375 -1.374566 + 41 1 0 -4.391418 2.861809 -1.891475 + 42 1 0 -4.088036 1.505626 -2.987969 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.3297373 0.1151404 0.1082065 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3528.5493861204 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3528.5065870050 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3528.5024683869 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.17D-06 NBF= 716 + NBsUse= 711 1.00D-06 EigRej= 9.99D-07 NBFU= 711 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.935421 0.349959 -0.013523 -0.048297 Ang= 41.41 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 27816075. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 744. + Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1799 491. + Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 744. + Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 2168 104. + Error on total polarization charges = 0.06824 + SCF Done: E(RwB97XD) = -8315.99700779 A.U. after 20 cycles + NFock= 20 Conv=0.48D-08 -V/T= 2.0005 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.58 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001909323 -0.030801966 -0.008626825 + 2 6 -0.022843775 -0.026380003 -0.001093344 + 3 6 -0.031809531 -0.066368817 -0.005723540 + 4 6 -0.013458067 -0.043007003 -0.044198989 + 5 6 -0.019711245 -0.025476846 -0.019955947 + 6 6 0.002994466 -0.032511857 -0.003818653 + 7 1 -0.000124991 0.000481393 -0.000151956 + 8 1 -0.000074446 0.000872107 -0.000576836 + 9 1 -0.005318625 -0.017365178 -0.004667340 + 10 1 -0.005752172 -0.001971575 -0.000018927 + 11 53 -0.008928179 -0.010689862 -0.012084481 + 12 6 -0.000262355 -0.019404880 -0.014155005 + 13 8 0.003587335 0.002354550 -0.002149195 + 14 8 -0.010179462 -0.082914608 -0.043347030 + 15 6 -0.006450147 0.009365534 0.018251683 + 16 6 -0.004050744 0.008287061 0.001694495 + 17 6 0.001972928 -0.003365288 0.003128764 + 18 6 -0.004471595 0.000676028 0.000425080 + 19 6 -0.000430599 -0.001603247 -0.000698669 + 20 6 0.001896846 -0.001080226 -0.000795287 + 21 1 0.000179002 0.000088919 -0.000090629 + 22 6 -0.001011748 -0.001049916 -0.000831529 + 23 1 0.000852032 -0.000526122 -0.000083224 + 24 6 -0.001145942 0.000897600 0.000486787 + 25 1 -0.000663493 -0.000617149 -0.000134773 + 26 1 -0.000425612 0.000157884 0.000106775 + 27 1 -0.000426281 -0.000178956 -0.000023433 + 28 6 0.002339206 0.002186241 -0.000649351 + 29 6 -0.002841945 0.018019801 0.013266905 + 30 6 0.044361040 0.082363206 0.038651238 + 31 6 0.037590317 0.064030661 0.032436307 + 32 6 -0.002454148 0.020514886 0.009456905 + 33 6 0.001639482 -0.002969920 -0.000128121 + 34 1 0.000618573 0.000163867 -0.000905702 + 35 1 0.007533458 0.040806740 -0.001790529 + 36 1 0.012665867 0.031317057 0.008400337 + 37 1 -0.000380550 0.000064843 -0.000145763 + 38 16 0.016295446 0.007079410 -0.005507732 + 39 6 -0.003397459 0.037169052 0.027345217 + 40 1 0.005690707 0.031859840 0.015780268 + 41 1 0.006438274 0.008777095 0.003555386 + 42 1 0.001867455 0.000749644 -0.000633336 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.082914608 RMS 0.019862732 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 2.868209073 RMS 0.349194796 + Search for a local minimum. + Step number 12 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Iteration 1 RMS(Cart)= 0.44255947 RMS(Int)= 0.01348352 + Iteration 2 RMS(Cart)= 0.19152164 RMS(Int)= 0.00195062 + Iteration 3 RMS(Cart)= 0.00596197 RMS(Int)= 0.00000221 + Iteration 4 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000000 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Update second derivatives using D2CorX and points 8 7 9 11 10 + ITU= 0 0 1 1 -1 1 0 -1 1 0 1 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Maximum step size ( 0.168) exceeded in Quadratic search. + -- Step size scaled by 0.084 + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.17381225 RMS(Int)= 0.00206548 + Iteration 2 RMS(Cart)= 0.02781298 RMS(Int)= 0.00003291 + Iteration 3 RMS(Cart)= 0.00016618 RMS(Int)= 0.00000529 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000529 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62755 0.00006 0.00000 0.00030 -0.00522 2.62232 + R2 2.62735 0.00009 0.00000 0.00014 0.00260 2.62995 + R3 2.04933 0.00000 0.00000 -0.00001 0.00039 2.04973 + R4 2.62515 0.00011 0.00000 0.00016 0.00360 2.62875 + R5 2.04967 0.00000 0.00000 -0.00001 0.00010 2.04977 + R6 2.63690 -0.00012 0.00000 0.00042 -0.01081 2.62608 + R7 2.04848 0.00000 0.00000 -0.00004 -0.00027 2.04821 + R8 2.63171 -0.00013 0.00000 -0.00091 0.00537 2.63709 + R9 2.89767 -0.00010 0.00000 -0.00011 0.00328 2.90094 + R10 2.62423 -0.00033 0.00000 0.00029 -0.00873 2.61550 + R11 4.05576 -0.00029 0.00000 -0.00015 -0.00126 4.05450 + R12 2.04624 0.00015 0.00000 -0.00008 0.00669 2.05292 + R13 4.06817 -0.00081 0.00000 0.00249 0.02393 4.09209 + R14 2.37484 -0.00004 0.00000 0.00005 -0.00817 2.36667 + R15 2.34701 0.00031 0.00000 -0.00089 0.00248 2.34949 + R16 2.53628 0.00045 0.00000 0.00479 0.02607 2.56236 + R17 2.83328 0.00009 0.00000 -0.00009 0.00797 2.84126 + R18 3.41802 0.00017 0.00000 0.00212 0.10754 3.52555 + R19 2.64437 0.00006 0.00000 -0.00004 0.00525 2.64962 + R20 2.64111 0.00002 0.00000 0.00001 -0.00059 2.64052 + R21 2.62495 0.00004 0.00000 0.00000 -0.00220 2.62275 + R22 2.05007 -0.00003 0.00000 -0.00000 0.00005 2.05012 + R23 2.62968 0.00004 0.00000 -0.00004 0.00400 2.63367 + R24 2.04936 -0.00001 0.00000 0.00000 0.00020 2.04956 + R25 2.63210 0.00002 0.00000 -0.00001 0.00316 2.63526 + R26 2.05019 0.00002 0.00000 -0.00001 0.00191 2.05210 + R27 2.62754 -0.00004 0.00000 0.00001 -0.00201 2.62553 + R28 2.05017 0.00001 0.00000 -0.00001 0.00122 2.05139 + R29 2.04978 0.00001 0.00000 -0.00001 0.00103 2.05081 + R30 2.63222 0.00003 0.00000 0.00034 0.01222 2.64444 + R31 2.62533 -0.00003 0.00000 -0.00063 -0.00320 2.62214 + R32 2.05003 0.00000 0.00000 0.00002 -0.00101 2.04901 + R33 2.63462 -0.00009 0.00000 -0.00116 -0.00405 2.63057 + R34 3.36834 -0.00009 0.00000 0.00050 -0.00482 3.36352 + R35 2.62429 0.00008 0.00000 0.00101 0.00902 2.63331 + R36 2.05038 0.00002 0.00000 -0.00057 0.00188 2.05226 + R37 2.63762 -0.00003 0.00000 0.00037 -0.01246 2.62516 + R38 2.05200 0.00005 0.00000 -0.00028 -0.00372 2.04827 + R39 2.63832 0.00003 0.00000 -0.00092 0.00622 2.64454 + R40 2.84328 -0.00000 0.00000 0.00034 -0.00661 2.83668 + R41 2.05172 0.00001 0.00000 0.00000 -0.00109 2.05064 + R42 2.06639 0.00005 0.00000 -0.00050 0.00962 2.07601 + R43 2.06911 -0.00001 0.00000 0.00010 0.00045 2.06956 + R44 2.06375 0.00001 0.00000 0.00001 -0.00065 2.06310 + A1 2.09162 -0.00002 0.00000 -0.00002 -0.00130 2.09031 + A2 2.10461 -0.00000 0.00000 0.00001 -0.00016 2.10445 + A3 2.08696 0.00003 0.00000 0.00001 0.00144 2.08840 + A4 2.09323 0.00004 0.00000 -0.00008 -0.00120 2.09204 + A5 2.09623 -0.00004 0.00000 0.00005 -0.00048 2.09575 + A6 2.09367 0.00000 0.00000 0.00003 0.00167 2.09534 + A7 2.12025 -0.00014 0.00000 -0.00015 0.00020 2.12045 + A8 2.10820 0.00009 0.00000 0.00002 0.00720 2.11540 + A9 2.05472 0.00004 0.00000 0.00012 -0.00740 2.04732 + A10 2.04544 0.00003 0.00000 0.00018 0.00318 2.04861 + A11 2.08871 0.00037 0.00000 0.00113 -0.00778 2.08093 + A12 2.14856 -0.00039 0.00000 -0.00132 0.00499 2.15356 + A13 2.13606 0.00022 0.00000 0.00015 -0.00491 2.13115 + A14 2.11211 -0.00002 0.00000 -0.00053 0.02735 2.13946 + A15 2.03501 -0.00021 0.00000 0.00049 -0.02270 2.01231 + A16 2.07902 -0.00013 0.00000 -0.00011 0.00384 2.08287 + A17 2.09725 0.00019 0.00000 0.00005 -0.00228 2.09497 + A18 2.10689 -0.00006 0.00000 0.00006 -0.00159 2.10530 + A19 1.99820 -0.00035 0.00000 0.01945 0.01909 2.01729 + A20 2.00658 -0.00037 0.00000 -0.00028 -0.00297 2.00361 + A21 2.04511 0.00016 0.00000 0.00051 0.01117 2.05628 + A22 2.23124 0.00022 0.00000 -0.00027 -0.00851 2.22273 + A23 2.16689 -0.00149 0.00000 0.05000 -0.10702 2.05988 + A24 2.01529 0.00022 0.00000 -0.01540 -0.00153 2.01376 + A25 2.31409 -0.00073 0.00000 0.03163 0.04276 2.35685 + A26 1.95380 0.00051 0.00000 -0.01630 -0.04229 1.91151 + A27 2.11432 0.00028 0.00000 -0.00002 0.00835 2.12267 + A28 2.09919 -0.00015 0.00000 -0.00003 0.00597 2.10516 + A29 2.06938 -0.00013 0.00000 0.00006 -0.01435 2.05504 + A30 2.10628 0.00006 0.00000 -0.00005 0.01074 2.11702 + A31 2.08776 -0.00003 0.00000 0.00003 -0.00657 2.08119 + A32 2.08909 -0.00003 0.00000 0.00002 -0.00414 2.08495 + A33 2.10736 0.00009 0.00000 -0.00002 0.00726 2.11462 + A34 2.08001 -0.00006 0.00000 0.00003 -0.00778 2.07223 + A35 2.09579 -0.00003 0.00000 -0.00000 0.00052 2.09632 + A36 2.09929 0.00001 0.00000 0.00001 -0.00081 2.09848 + A37 2.08821 0.00001 0.00000 -0.00001 0.00261 2.09082 + A38 2.09568 -0.00002 0.00000 0.00000 -0.00181 2.09388 + A39 2.09791 0.00000 0.00000 -0.00001 0.00243 2.10034 + A40 2.08852 -0.00000 0.00000 0.00000 -0.00186 2.08666 + A41 2.09673 -0.00000 0.00000 0.00001 -0.00057 2.09617 + A42 2.08599 -0.00003 0.00000 0.00002 -0.00525 2.08074 + A43 2.09785 0.00002 0.00000 -0.00001 0.00229 2.10013 + A44 2.09933 0.00001 0.00000 -0.00001 0.00296 2.10229 + A45 2.09390 0.00006 0.00000 0.00105 0.00448 2.09838 + A46 2.09726 -0.00003 0.00000 -0.00055 -0.00556 2.09170 + A47 2.09172 -0.00003 0.00000 -0.00048 0.00119 2.09291 + A48 2.08393 -0.00004 0.00000 -0.00043 -0.00423 2.07970 + A49 2.13232 -0.00002 0.00000 -0.00455 0.01902 2.15134 + A50 2.06601 0.00007 0.00000 0.00475 -0.01520 2.05081 + A51 2.09569 0.00002 0.00000 -0.00058 0.00024 2.09593 + A52 2.09644 -0.00000 0.00000 0.00019 -0.00359 2.09285 + A53 2.09078 -0.00002 0.00000 0.00044 0.00333 2.09411 + A54 2.11568 0.00000 0.00000 0.00073 0.00024 2.11592 + A55 2.08024 -0.00000 0.00000 -0.00016 0.00362 2.08387 + A56 2.08694 0.00000 0.00000 -0.00055 -0.00374 2.08320 + A57 2.05954 -0.00001 0.00000 -0.00052 0.00581 2.06535 + A58 2.10542 0.00000 0.00000 0.00104 -0.02808 2.07734 + A59 2.11821 0.00000 0.00000 -0.00052 0.02228 2.14049 + A60 2.11735 -0.00003 0.00000 -0.00025 -0.00647 2.11089 + A61 2.07965 0.00002 0.00000 0.00013 0.00331 2.08297 + A62 2.08618 0.00001 0.00000 0.00012 0.00315 2.08933 + A63 1.82367 -0.00117 0.00000 0.01771 0.11486 1.93853 + A64 1.93744 -0.00005 0.00000 0.00052 -0.03476 1.90269 + A65 1.93380 0.00003 0.00000 -0.00024 0.00261 1.93641 + A66 1.94319 -0.00003 0.00000 -0.00009 0.03038 1.97357 + A67 1.87284 0.00004 0.00000 -0.00014 -0.00770 1.86514 + A68 1.89037 0.00001 0.00000 -0.00005 0.00568 1.89605 + A69 1.88370 0.00001 0.00000 0.00000 0.00281 1.88651 + D1 0.01774 -0.00002 0.00000 0.00010 0.00332 0.02106 + D2 -3.13487 0.00000 0.00000 -0.00041 0.00288 -3.13199 + D3 -3.12553 -0.00002 0.00000 0.00057 -0.00310 -3.12863 + D4 0.00504 0.00000 0.00000 0.00006 -0.00353 0.00150 + D5 0.00045 -0.00001 0.00000 0.00065 -0.00449 -0.00405 + D6 3.13459 0.00002 0.00000 0.00092 -0.00830 3.12630 + D7 -3.13948 -0.00001 0.00000 0.00019 0.00186 -3.13762 + D8 -0.00533 0.00003 0.00000 0.00046 -0.00194 -0.00727 + D9 -0.00557 0.00001 0.00000 -0.00045 0.00223 -0.00334 + D10 3.12999 0.00005 0.00000 -0.00093 0.00083 3.13082 + D11 -3.13615 -0.00002 0.00000 0.00006 0.00268 -3.13347 + D12 -0.00059 0.00003 0.00000 -0.00042 0.00128 0.00068 + D13 -0.02406 0.00004 0.00000 0.00001 -0.00631 -0.03037 + D14 3.08545 0.00016 0.00000 -0.00177 0.01218 3.09763 + D15 3.12339 -0.00001 0.00000 0.00048 -0.00501 3.11838 + D16 -0.05029 0.00011 0.00000 -0.00130 0.01348 -0.03681 + D17 0.04318 -0.00006 0.00000 0.00078 0.00497 0.04814 + D18 -3.09609 -0.00004 0.00000 -0.00357 0.02834 -3.06775 + D19 -3.06514 -0.00020 0.00000 0.00263 -0.01410 -3.07924 + D20 0.07878 -0.00018 0.00000 -0.00172 0.00927 0.08805 + D21 -2.82440 -0.00020 0.00000 0.00087 0.03612 -2.78828 + D22 0.29527 -0.00007 0.00000 -0.00044 0.02476 0.32002 + D23 0.28312 -0.00007 0.00000 -0.00102 0.05573 0.33885 + D24 -2.88039 0.00007 0.00000 -0.00233 0.04436 -2.83603 + D25 -0.03195 0.00006 0.00000 -0.00112 0.00040 -0.03155 + D26 3.11714 0.00002 0.00000 -0.00139 0.00422 3.12136 + D27 3.10741 0.00004 0.00000 0.00291 -0.02132 3.08609 + D28 -0.02669 -0.00000 0.00000 0.00264 -0.01749 -0.04418 + D29 2.68420 -0.00056 0.00000 0.00951 -0.06753 2.61667 + D30 -0.45519 -0.00054 0.00000 0.00544 -0.04565 -0.50084 + D31 -0.60292 0.00028 0.00000 -0.02889 0.04094 -0.56198 + D32 -3.09200 0.00064 0.00000 -0.02073 0.16440 -2.92760 + D33 0.04940 0.00050 0.00000 -0.02365 0.10862 0.15802 + D34 2.24107 -0.00001 0.00000 -0.00040 -0.02027 2.22080 + D35 -0.87436 -0.00000 0.00000 -0.00040 -0.01881 -0.89318 + D36 -0.90037 0.00011 0.00000 0.00039 0.02153 -0.87884 + D37 2.26738 0.00011 0.00000 0.00039 0.02299 2.29037 + D38 -0.86203 0.00073 0.00000 -0.01727 0.12992 -0.73211 + D39 2.27938 0.00059 0.00000 -0.02014 0.07645 2.35583 + D40 -3.09606 0.00002 0.00000 0.00001 -0.00065 -3.09671 + D41 0.03436 0.00001 0.00000 0.00000 0.00328 0.03764 + D42 0.01981 0.00001 0.00000 -0.00000 -0.00178 0.01802 + D43 -3.13295 0.00001 0.00000 -0.00000 0.00214 -3.13081 + D44 3.10237 -0.00001 0.00000 -0.00001 0.00016 3.10253 + D45 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0.690720 0.001800 NO + RMS Displacement 0.199436 0.001200 NO + Predicted change in Energy=-4.106350D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.297477 -2.496929 2.195883 + 2 6 0 -2.595687 -2.041644 2.377561 + 3 6 0 -3.239232 -1.356260 1.352286 + 4 6 0 -2.610124 -1.108237 0.138255 + 5 6 0 -1.290916 -1.541404 -0.001167 + 6 6 0 -0.637611 -2.242938 0.997166 + 7 1 0 -0.789049 -3.043030 2.983146 + 8 1 0 -3.111548 -2.229017 3.313152 + 9 1 0 -4.256334 -0.999777 1.467138 + 10 1 0 0.383745 -2.584971 0.855673 + 11 53 0 -0.118728 -1.130615 -1.750624 + 12 6 0 -3.388715 -0.398416 -0.978223 + 13 8 0 -2.922656 -0.561493 -2.129168 + 14 8 0 -4.411994 0.232584 -0.661164 + 15 6 0 2.014446 -0.949036 -1.425453 + 16 6 0 2.437474 -0.443939 -0.240336 + 17 6 0 3.893762 -0.074895 -0.180107 + 18 6 0 4.313265 1.196774 0.235605 + 19 6 0 4.876113 -0.988114 -0.571869 + 20 6 0 5.656043 1.547782 0.238527 + 21 1 0 3.571654 1.921497 0.554592 + 22 6 0 6.226203 -0.642363 -0.564437 + 23 1 0 4.570763 -1.982343 -0.879411 + 24 6 0 6.623476 0.626706 -0.161951 + 25 1 0 5.952753 2.543697 0.553722 + 26 1 0 6.967946 -1.373691 -0.870043 + 27 1 0 7.674456 0.897099 -0.153225 + 28 6 0 -0.114891 1.842666 0.181393 + 29 6 0 0.058144 0.806339 1.105697 + 30 6 0 -1.014844 0.425789 1.906724 + 31 6 0 -2.242273 1.074099 1.784582 + 32 6 0 -2.430243 2.091905 0.858008 + 33 6 0 -1.347274 2.467724 0.055299 + 34 1 0 0.711854 2.144523 -0.451903 + 35 1 0 -0.901639 -0.393935 2.610041 + 36 1 0 -3.071814 0.764944 2.409982 + 37 1 0 -1.469875 3.258750 -0.677368 + 38 16 0 1.616712 -0.009102 1.377653 + 39 6 0 -3.777377 2.746633 0.758617 + 40 1 0 -4.551711 1.968288 0.720452 + 41 1 0 -3.982888 3.356052 1.645046 + 42 1 0 -3.879553 3.383854 -0.121959 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.387674 0.000000 + 3 C 2.404827 1.391075 0.000000 + 4 C 2.808085 2.426097 1.389663 0.000000 + 5 C 2.395850 2.758806 2.379506 1.395485 0.000000 + 6 C 1.391710 2.404177 2.771414 2.432299 1.384061 + 7 H 1.084669 2.152544 3.392387 3.892703 3.378294 + 8 H 2.147305 1.084689 2.150116 3.404048 3.843464 + 9 H 3.395198 2.161506 1.083867 2.118420 3.353055 + 10 H 2.151841 3.389449 3.857761 3.414481 2.151209 + 11 I 4.339491 4.899715 4.406417 3.126566 2.145547 + 12 C 4.341887 3.819736 2.524101 1.535114 2.581050 + 13 O 5.009310 4.754826 3.585025 2.353256 2.855029 + 14 O 5.031220 4.207724 2.820245 2.384032 3.650172 + 15 C 5.145763 6.075363 5.956744 4.884381 3.647590 + 16 C 4.909153 5.893959 5.966051 5.105180 3.893909 + 17 C 6.201655 7.247255 7.407410 6.593153 5.391062 + 18 C 6.997611 7.925209 8.050166 7.297662 6.241837 + 19 C 6.931824 8.101658 8.348457 7.520801 6.218045 + 20 C 8.279031 9.249350 9.423366 8.682972 7.606626 + 21 H 6.776781 7.554190 7.600538 6.896883 5.995427 + 22 C 8.225846 9.404205 9.683901 8.876457 7.591616 + 23 H 6.645184 7.872064 8.146685 7.305124 5.943486 + 24 C 8.835042 9.927849 10.173401 9.399974 8.207567 + 25 H 8.981672 9.870540 10.016984 9.318374 8.334669 + 26 H 8.887000 10.122063 10.446316 9.634653 8.306135 + 27 H 9.875895 10.978019 11.245122 10.482314 9.292325 + 28 C 4.928363 5.105425 4.622297 3.864696 3.587240 + 29 C 3.733336 4.095298 3.950992 3.423624 2.925237 + 30 C 2.950555 2.967992 2.903619 2.832955 2.754290 + 31 C 3.716726 3.191298 2.662227 2.758314 3.306786 + 32 C 4.912277 4.407113 3.576118 3.285013 3.903483 + 33 C 5.406695 5.223584 4.459208 3.793305 4.009921 + 34 H 5.708875 6.039013 5.578679 4.686605 4.219041 + 35 H 2.179632 2.374613 2.823536 3.088506 2.878650 + 36 H 3.719398 2.846872 2.376185 2.980387 3.782125 + 37 H 6.435303 6.220467 5.343074 4.586500 4.850850 + 38 S 3.918070 4.782817 5.039411 4.539861 3.564182 + 39 C 5.975833 5.190854 4.180404 4.075212 5.014680 + 40 H 5.718837 4.759369 3.629661 3.684253 4.844734 + 41 H 6.463144 5.621034 4.779604 4.907624 5.825959 + 42 H 6.828112 6.109987 5.005207 4.675259 5.565410 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.146438 0.000000 + 8 H 3.388855 2.483047 0.000000 + 9 H 3.855058 4.300608 2.495863 0.000000 + 10 H 1.086359 2.472125 4.287537 4.941362 0.000000 + 11 I 3.009461 5.149295 5.983751 5.243175 3.026618 + 12 C 3.856552 5.426296 4.673737 2.663492 4.730291 + 13 O 4.221689 6.070096 5.695187 3.860597 4.892446 + 14 O 4.808766 6.093962 4.852404 2.464268 5.765286 + 15 C 3.817941 5.628511 7.097079 6.905964 3.246384 + 16 C 3.771466 5.249434 6.826816 6.930475 3.162761 + 17 C 5.159431 6.383158 8.118956 8.366174 4.437740 + 18 C 6.076411 7.180427 8.737001 8.931939 5.488826 + 19 C 5.868357 6.996776 8.968609 9.357311 4.976867 + 20 C 7.386147 8.375421 10.029365 10.307994 6.727380 + 21 H 5.937702 7.039895 8.336762 8.404997 5.528261 + 22 C 7.218892 8.219629 10.234586 10.683568 6.318604 + 23 H 5.542257 6.691187 8.755360 9.186368 4.572176 + 24 C 7.893149 8.848961 10.723907 11.120685 7.091169 + 25 H 8.157293 9.086556 10.609185 10.845091 7.576824 + 26 H 7.879503 8.820698 10.946547 11.471124 6.913537 + 27 H 8.959559 9.848469 11.752712 12.188825 8.142306 + 28 C 4.198914 5.672242 5.946971 5.184995 4.506358 + 29 C 3.129528 4.365798 4.912554 4.691206 3.416068 + 30 C 2.844592 3.639007 3.663632 3.568295 3.482160 + 31 C 3.767983 4.527601 3.742024 2.908294 4.598657 + 32 C 4.692948 5.794591 5.016201 3.641997 5.458178 + 33 C 4.856034 6.265166 5.982110 4.741252 5.400625 + 34 H 4.813592 6.400232 6.922563 6.184838 4.917878 + 35 H 2.467770 2.677609 2.957294 3.595448 3.087177 + 36 H 4.119313 4.476628 3.127474 2.325141 5.057539 + 37 H 5.810791 7.319515 6.981040 5.522527 6.319430 + 38 S 3.196368 4.191659 5.570513 5.956686 2.903063 + 39 C 5.900072 6.884681 5.632590 3.842783 6.763901 + 40 H 5.755968 6.662636 5.139410 3.074767 6.716337 + 41 H 6.554335 7.275944 5.893624 4.368027 7.415278 + 42 H 6.589644 7.778029 6.625265 4.677971 7.399889 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.438827 0.000000 + 13 O 2.886037 1.252390 0.000000 + 14 O 4.634367 1.243297 2.236899 0.000000 + 15 C 2.165442 5.449527 5.002038 6.578715 0.000000 + 16 C 3.047403 5.872906 5.684409 6.895650 1.355942 + 17 C 4.436344 7.333220 7.106277 8.325355 2.418024 + 18 C 5.385574 7.958549 7.812952 8.824058 3.556429 + 19 C 5.134025 8.295797 7.964169 9.368405 2.986515 + 20 C 6.669221 9.331442 9.145988 10.193358 4.718491 + 21 H 5.314916 7.495215 7.452776 8.250401 3.819089 + 22 C 6.473298 9.626909 9.282055 10.674555 4.309791 + 23 H 4.845181 8.116149 7.728650 9.254375 2.810808 + 24 C 7.146284 10.097581 9.818880 11.053784 5.032153 + 25 H 7.461465 9.912916 9.778190 10.688553 5.623752 + 26 H 7.145310 10.403042 10.003453 11.494641 5.002597 + 27 H 8.209569 11.169275 10.877988 12.115356 6.087897 + 28 C 3.545857 4.133410 4.359154 4.665551 3.861299 + 29 C 3.455669 4.204164 4.606571 4.840778 3.648998 + 30 C 4.074507 3.825898 4.571969 4.262863 4.708519 + 31 C 4.676311 3.334024 4.295989 3.376020 5.702373 + 32 C 4.746861 3.239152 4.025694 3.113245 5.849511 + 33 C 4.209361 3.667478 4.053378 3.860269 5.016776 + 34 H 3.619816 4.853680 4.831709 5.472944 3.494947 + 35 H 4.491218 4.365913 5.154870 4.838997 5.009681 + 36 H 5.442839 3.596354 4.731339 3.392850 6.596843 + 37 H 4.716354 4.140932 4.337344 4.220664 5.514126 + 38 S 3.749088 5.545810 5.762707 6.368711 2.983132 + 39 C 5.891948 3.613724 4.473650 2.956173 7.209255 + 40 H 5.946490 3.136772 4.144146 2.222848 7.498674 + 41 H 6.825868 4.618507 5.542196 3.906250 7.995609 + 42 H 6.097276 3.908922 4.528830 3.241102 7.430495 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.503528 0.000000 + 18 C 2.537135 1.402121 0.000000 + 19 C 2.520516 1.397305 2.396361 0.000000 + 20 C 3.815160 2.431865 1.387900 2.774130 0.000000 + 21 H 2.741088 2.151538 1.084879 3.381769 2.141083 + 22 C 3.807740 2.431052 2.771611 1.393679 2.401368 + 23 H 2.706663 2.141428 3.378809 1.084579 3.858678 + 24 C 4.321463 2.818495 2.412490 2.414322 1.394522 + 25 H 4.681206 3.411008 2.145535 3.860025 1.085924 + 26 H 4.667563 3.407857 3.857082 2.147869 3.388955 + 27 H 5.406658 3.903734 3.396851 3.400002 2.156582 + 28 C 3.452678 4.458365 4.475341 5.787127 5.778745 + 29 C 3.006029 4.140269 4.360683 5.408060 5.712984 + 30 C 4.157499 5.357234 5.637003 6.545680 6.967244 + 31 C 5.320222 6.544548 6.737170 7.776696 8.062137 + 32 C 5.597458 6.765038 6.831072 8.056917 8.128213 + 33 C 4.784297 5.829990 5.804268 7.146097 7.065856 + 34 H 3.118118 3.888987 3.786958 5.212375 5.027703 + 35 H 4.390538 5.557210 5.946724 6.622690 7.238614 + 36 H 6.232001 7.478845 7.710628 8.667998 9.027931 + 37 H 5.400766 6.334749 6.207251 7.636658 7.385457 + 38 S 1.865643 2.759692 3.166988 3.922091 4.476348 + 39 C 7.057056 8.227308 8.254338 9.518478 9.523505 + 40 H 7.455915 8.735652 8.911684 9.964651 10.227772 + 41 H 7.695170 8.783176 8.687644 10.112783 9.907428 + 42 H 7.387208 8.508275 8.487251 9.796847 9.717443 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.856454 0.000000 + 23 H 4.277213 2.152960 0.000000 + 24 C 3.391687 1.389372 3.396397 0.000000 + 25 H 2.461050 3.387629 4.944573 2.153349 0.000000 + 26 H 4.941927 1.085549 2.473263 2.149800 4.289947 + 27 H 4.287584 2.153247 4.295514 1.085240 2.485018 + 28 C 3.706225 6.851357 6.140956 6.855803 6.119345 + 29 C 3.727203 6.552330 5.664021 6.689005 6.170049 + 30 C 5.010126 7.725306 6.690341 7.916042 7.406994 + 31 C 6.002725 8.954285 7.928188 9.087941 8.416246 + 32 C 6.011977 9.188777 8.284456 9.228053 8.400675 + 33 C 4.974285 8.210619 7.463239 8.183484 7.317418 + 34 H 3.039939 6.179598 5.666124 6.110247 5.351415 + 35 H 5.440262 7.806738 6.681804 8.084121 7.735685 + 36 H 6.993980 9.863103 8.762230 10.031580 9.383628 + 37 H 5.359382 8.629081 7.999948 8.526174 7.557929 + 38 S 2.868177 5.041839 4.208852 5.276583 5.098716 + 39 C 7.398022 10.644594 9.733334 10.654543 9.734403 + 40 H 8.125193 11.163775 10.069090 11.289965 10.521534 + 41 H 7.766475 11.184573 10.394050 11.099979 10.028353 + 42 H 7.623430 10.887264 10.038807 10.858964 9.891241 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.483842 0.000000 + 28 C 7.849652 7.853660 0.000000 + 29 C 7.510089 7.720189 1.399376 0.000000 + 30 C 8.641383 8.942564 2.407119 1.392037 0.000000 + 31 C 9.892767 10.105837 2.772484 2.413400 1.393487 + 32 C 10.164766 10.225218 2.425033 2.811779 2.424686 + 33 C 9.206281 9.159801 1.387576 2.416348 2.776289 + 34 H 7.189670 7.079766 1.084292 2.155038 3.390966 + 35 H 8.660328 9.102297 3.394066 2.150556 1.086010 + 36 H 10.776321 11.048520 3.856357 3.391093 2.144625 + 37 H 9.627743 9.458905 2.139800 3.395361 3.861379 + 38 S 5.962377 6.313561 2.803307 1.779898 2.719216 + 39 C 11.622890 11.636009 3.816301 4.312358 3.786298 + 40 H 12.099628 12.304061 4.471213 4.769624 4.036827 + 41 H 12.190853 12.048812 4.403864 4.808521 4.179018 + 42 H 11.868534 11.818631 4.079211 4.863762 4.590453 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.389173 0.000000 + 33 C 2.394500 1.399429 0.000000 + 34 H 3.856752 3.404616 2.145163 0.000000 + 35 H 2.152627 3.403770 3.861914 4.292158 0.000000 + 36 H 1.083900 2.140342 3.379057 4.940624 2.468335 + 37 H 3.380901 2.154347 1.085151 2.460138 4.946923 + 38 S 4.028732 4.589347 4.082707 2.967177 2.830012 + 39 C 2.491288 1.501105 2.545162 4.688400 4.643361 + 40 H 2.695450 2.129514 3.310632 5.395424 4.740640 + 41 H 2.873415 2.151325 3.203573 5.282575 4.948505 + 42 H 3.413290 2.174848 2.698731 4.767161 5.532041 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.279837 0.000000 + 38 S 4.862831 4.942568 0.000000 + 39 C 2.674307 2.765662 6.088799 0.000000 + 40 H 2.548067 3.621727 6.510870 1.098577 0.000000 + 41 H 2.851144 3.423201 6.538446 1.095163 1.761909 + 42 H 3.731201 2.476021 6.630981 1.091744 1.779124 + 41 42 + 41 H 0.000000 + 42 H 1.770243 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.587314 -0.267947 3.121178 + 2 6 0 -2.888039 0.151901 2.881423 + 3 6 0 -3.452043 -0.025047 1.622186 + 4 6 0 -2.740091 -0.613811 0.584089 + 5 6 0 -1.420909 -0.988570 0.842338 + 6 6 0 -0.845608 -0.841154 2.092508 + 7 1 0 -1.140280 -0.146556 4.101960 + 8 1 0 -3.467617 0.607450 3.677108 + 9 1 0 -4.469291 0.285694 1.413824 + 10 1 0 0.177864 -1.158338 2.271605 + 11 53 0 -0.129187 -1.788025 -0.672819 + 12 6 0 -3.432412 -0.836599 -0.767811 + 13 8 0 -2.893248 -1.699310 -1.498230 + 14 8 0 -4.465314 -0.186416 -1.004794 + 15 6 0 1.980037 -1.367737 -0.420482 + 16 6 0 2.330553 -0.195521 0.164007 + 17 6 0 3.784776 0.170082 0.053718 + 18 6 0 4.193980 1.415443 -0.443846 + 19 6 0 4.777749 -0.743252 0.417431 + 20 6 0 5.538508 1.726124 -0.592137 + 21 1 0 3.443314 2.146811 -0.724142 + 22 6 0 6.129196 -0.433336 0.276417 + 23 1 0 4.479237 -1.704706 0.820926 + 24 6 0 6.517063 0.800657 -0.230706 + 25 1 0 5.827916 2.693586 -0.991501 + 26 1 0 6.879008 -1.160901 0.571119 + 27 1 0 7.568921 1.044778 -0.339084 + 28 6 0 -0.211006 1.721477 -1.172624 + 29 6 0 -0.114762 1.552116 0.213127 + 30 6 0 -1.244011 1.755432 1.001306 + 31 6 0 -2.451136 2.123835 0.410598 + 32 6 0 -2.562396 2.277252 -0.965587 + 33 6 0 -1.423146 2.069592 -1.751328 + 34 1 0 0.660283 1.560774 -1.797698 + 35 1 0 -1.189644 1.602455 2.075112 + 36 1 0 -3.324794 2.273763 1.034363 + 37 1 0 -1.485349 2.181367 -2.828914 + 38 16 0 1.410364 1.166848 1.045951 + 39 6 0 -3.890369 2.661488 -1.550538 + 40 1 0 -4.671582 2.024133 -1.114240 + 41 1 0 -4.145570 3.695777 -1.296565 + 42 1 0 -3.924574 2.560929 -2.637103 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2994786 0.1135144 0.1042607 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3438.3238887099 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3438.2819629622 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3438.2775209873 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.12D-06 NBF= 716 + NBsUse= 712 1.00D-06 EigRej= 9.43D-07 NBFU= 712 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.993651 -0.112059 0.007696 0.006366 Ang= -12.92 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 31434507. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 126. + Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 2003 937. + Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 249. + Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1458 1076. + Error on total polarization charges = 0.06599 + SCF Done: E(RwB97XD) = -8316.21087989 A.U. after 17 cycles + NFock= 17 Conv=0.58D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.79 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001445264 -0.008662845 -0.003412220 + 2 6 -0.006415408 -0.007178860 -0.002604768 + 3 6 -0.004289657 -0.015211287 -0.001291728 + 4 6 -0.002073171 -0.007236807 -0.011220563 + 5 6 -0.005167858 -0.006660133 -0.004293080 + 6 6 0.002420240 -0.012243034 0.000265436 + 7 1 0.000205773 0.000325718 -0.000109073 + 8 1 0.000061042 0.000517237 0.000043698 + 9 1 0.000239141 -0.000558932 0.000543652 + 10 1 -0.003128944 -0.000073014 0.000490423 + 11 53 -0.006557988 -0.004469780 -0.006408364 + 12 6 -0.001343172 -0.002084250 -0.000239448 + 13 8 0.004959678 -0.000483126 -0.004967734 + 14 8 -0.000948374 -0.005891822 0.000774928 + 15 6 -0.004363956 0.009699434 0.019608495 + 16 6 -0.005670536 0.008188949 -0.002395729 + 17 6 0.002676074 -0.002311267 0.002624691 + 18 6 -0.004046649 0.000746889 0.000370130 + 19 6 -0.000368671 -0.001656467 -0.000455552 + 20 6 0.001761927 -0.001045472 -0.000802591 + 21 1 0.000223877 0.000072713 -0.000118684 + 22 6 -0.000903432 -0.001029243 -0.000707850 + 23 1 0.000804440 -0.000463306 -0.000067993 + 24 6 -0.001102787 0.000813427 0.000472241 + 25 1 -0.000642538 -0.000612568 -0.000096594 + 26 1 -0.000422651 0.000170642 0.000132406 + 27 1 -0.000418510 -0.000177680 0.000005451 + 28 6 0.003768937 -0.003364135 0.000850830 + 29 6 -0.001038951 0.007019743 -0.003995827 + 30 6 0.005879193 0.021920885 0.013158121 + 31 6 0.014368746 0.010204399 0.009847398 + 32 6 0.000082067 0.005562413 -0.000459287 + 33 6 -0.002913256 -0.001838012 0.001421186 + 34 1 0.000622023 0.000119536 -0.000495834 + 35 1 0.001190234 0.012237299 -0.001462081 + 36 1 0.001840539 0.003153035 0.000721633 + 37 1 -0.000174000 0.000212790 -0.000298499 + 38 16 0.011092309 -0.002254520 -0.006674007 + 39 6 -0.006145042 -0.001454555 0.003982939 + 40 1 0.003918195 0.004199360 -0.002431308 + 41 1 0.002051297 0.002188340 0.000289377 + 42 1 0.001415083 -0.000391691 -0.000594222 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021920885 RMS 0.005201172 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.519565796 RMS 0.061437220 + Search for a local minimum. + Step number 13 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 8 7 9 11 13 + 10 + ITU= 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.95267. + Iteration 1 RMS(Cart)= 0.42365366 RMS(Int)= 0.01340458 + Iteration 2 RMS(Cart)= 0.06833137 RMS(Int)= 0.00049002 + Iteration 3 RMS(Cart)= 0.00105805 RMS(Int)= 0.00000700 + Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000699 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62232 0.00258 0.00500 0.00000 0.00500 2.62732 + R2 2.62995 0.00053 -0.00251 0.00000 -0.00251 2.62744 + R3 2.04973 -0.00015 -0.00038 0.00000 -0.00038 2.04935 + R4 2.62875 -0.00036 -0.00347 0.00000 -0.00347 2.62528 + R5 2.04977 -0.00008 -0.00009 0.00000 -0.00009 2.04967 + R6 2.62608 0.00447 0.01041 0.00000 0.01041 2.63649 + R7 2.04821 -0.00035 0.00025 0.00000 0.00025 2.04846 + R8 2.63709 -0.00717 -0.00509 0.00000 -0.00509 2.63199 + R9 2.90094 -0.00205 -0.00307 0.00000 -0.00307 2.89787 + R10 2.61550 0.00639 0.00838 0.00000 0.00838 2.62388 + R11 4.05450 0.00056 0.00160 0.00000 0.00160 4.05609 + R12 2.05292 -0.00298 -0.00647 0.00000 -0.00647 2.04645 + R13 4.09209 0.03385 -0.02346 0.00000 -0.02346 4.06863 + R14 2.36667 0.00647 0.00779 0.00000 0.00779 2.37446 + R15 2.34949 -0.00201 -0.00238 0.00000 -0.00238 2.34711 + R16 2.56236 0.04232 -0.02501 0.00000 -0.02501 2.53735 + R17 2.84126 -0.00365 -0.00774 0.00000 -0.00774 2.83352 + R18 3.52555 0.00961 -0.10356 0.00000 -0.10356 3.42199 + R19 2.64962 -0.00185 -0.00504 0.00000 -0.00504 2.64459 + R20 2.64052 0.00062 0.00056 0.00000 0.00056 2.64109 + R21 2.62275 -0.00002 0.00212 0.00000 0.00212 2.62487 + R22 2.05012 -0.00014 -0.00005 0.00000 -0.00005 2.05007 + R23 2.63367 -0.00213 -0.00384 0.00000 -0.00384 2.62983 + R24 2.04956 0.00022 -0.00019 0.00000 -0.00019 2.04937 + R25 2.63526 -0.00061 -0.00305 0.00000 -0.00305 2.63221 + R26 2.05210 -0.00076 -0.00184 0.00000 -0.00184 2.05026 + R27 2.62553 0.00037 0.00193 0.00000 0.00193 2.62747 + R28 2.05139 -0.00044 -0.00117 0.00000 -0.00117 2.05022 + R29 2.05081 -0.00045 -0.00098 0.00000 -0.00098 2.04982 + R30 2.64444 -0.00082 -0.01044 0.00000 -0.01044 2.63399 + R31 2.62214 -0.00350 0.00166 0.00000 0.00166 2.62380 + R32 2.04901 0.00080 0.00097 0.00000 0.00097 2.04998 + R33 2.63057 -0.01215 0.00263 0.00000 0.00263 2.63320 + R34 3.36352 0.00247 0.00463 0.00000 0.00463 3.36814 + R35 2.63331 -0.00027 -0.00722 0.00000 -0.00722 2.62609 + R36 2.05226 -0.01006 -0.00180 0.00000 -0.00180 2.05046 + R37 2.62516 0.00292 0.01060 0.00000 0.01060 2.63576 + R38 2.04827 -0.00189 0.00340 0.00000 0.00340 2.05167 + R39 2.64454 -0.00929 -0.00457 0.00000 -0.00457 2.63997 + R40 2.83668 0.00079 0.00619 0.00000 0.00619 2.84287 + R41 2.05064 0.00038 0.00118 0.00000 0.00118 2.05182 + R42 2.07601 -0.00565 -0.01049 0.00000 -0.01049 2.06552 + R43 2.06956 0.00107 0.00037 0.00000 0.00037 2.06993 + R44 2.06310 0.00012 0.00107 0.00000 0.00107 2.06417 + A1 2.09031 -0.00009 0.00126 0.00000 0.00126 2.09158 + A2 2.10445 0.00030 0.00016 0.00000 0.00016 2.10461 + A3 2.08840 -0.00018 -0.00140 0.00000 -0.00140 2.08699 + A4 2.09204 -0.00063 0.00112 0.00000 0.00112 2.09315 + A5 2.09575 0.00048 0.00048 0.00000 0.00048 2.09623 + A6 2.09534 0.00013 -0.00160 0.00000 -0.00160 2.09374 + A7 2.12045 0.00039 -0.00016 0.00000 -0.00016 2.12029 + A8 2.11540 -0.00096 -0.00693 0.00000 -0.00693 2.10847 + A9 2.04732 0.00055 0.00709 0.00000 0.00709 2.05441 + A10 2.04861 0.00032 -0.00306 0.00000 -0.00306 2.04555 + A11 2.08093 0.00666 0.00726 0.00000 0.00727 2.08820 + A12 2.15356 -0.00713 -0.00461 0.00000 -0.00461 2.14895 + A13 2.13115 0.00078 0.00465 0.00000 0.00465 2.13581 + A14 2.13946 -0.00715 -0.02637 0.00000 -0.02637 2.11309 + A15 2.01231 0.00730 0.02197 0.00000 0.02197 2.03428 + A16 2.08287 -0.00096 -0.00365 0.00000 -0.00365 2.07922 + A17 2.09497 0.00011 0.00212 0.00000 0.00212 2.09709 + A18 2.10530 0.00092 0.00156 0.00000 0.00156 2.10686 + A19 2.01729 0.21819 -0.01773 0.00000 -0.01773 1.99957 + A20 2.00361 -0.00159 0.00300 0.00000 0.00300 2.00661 + A21 2.05628 -0.00175 -0.01079 0.00000 -0.01079 2.04549 + A22 2.22273 0.00322 0.00809 0.00000 0.00809 2.23082 + A23 2.05988 0.51957 0.10326 0.00000 0.10326 2.16314 + A24 2.01376 -0.15688 0.00169 0.00000 0.00171 2.01547 + A25 2.35685 0.31852 -0.04181 0.00000 -0.04179 2.31506 + A26 1.91151 -0.16277 0.04112 0.00000 0.04114 1.95265 + A27 2.12267 -0.00107 -0.00806 0.00000 -0.00806 2.11461 + A28 2.10516 -0.00196 -0.00571 0.00000 -0.00571 2.09945 + A29 2.05504 0.00301 0.01380 0.00000 0.01380 2.06884 + A30 2.11702 -0.00247 -0.01032 0.00000 -0.01032 2.10670 + A31 2.08119 0.00143 0.00632 0.00000 0.00632 2.08751 + A32 2.08495 0.00104 0.00397 0.00000 0.00397 2.08893 + A33 2.11462 -0.00132 -0.00700 0.00000 -0.00700 2.10762 + A34 2.07223 0.00157 0.00750 0.00000 0.00750 2.07973 + A35 2.09632 -0.00026 -0.00050 0.00000 -0.00050 2.09582 + A36 2.09848 0.00043 0.00076 0.00000 0.00077 2.09925 + A37 2.09082 -0.00069 -0.00251 0.00000 -0.00251 2.08831 + A38 2.09388 0.00025 0.00175 0.00000 0.00175 2.09562 + A39 2.10034 -0.00058 -0.00232 0.00000 -0.00232 2.09802 + A40 2.08666 0.00012 0.00179 0.00000 0.00179 2.08845 + A41 2.09617 0.00046 0.00052 0.00000 0.00052 2.09669 + A42 2.08074 0.00092 0.00505 0.00000 0.00505 2.08580 + A43 2.10013 -0.00040 -0.00220 0.00000 -0.00220 2.09794 + A44 2.10229 -0.00052 -0.00285 0.00000 -0.00285 2.09944 + A45 2.09838 0.00649 -0.00438 0.00000 -0.00438 2.09400 + A46 2.09170 -0.00349 0.00516 0.00000 0.00516 2.09686 + A47 2.09291 -0.00292 -0.00091 0.00000 -0.00091 2.09200 + A48 2.07970 -0.00266 0.00408 0.00000 0.00408 2.08378 + A49 2.15134 -0.03680 -0.01826 0.00000 -0.01826 2.13308 + A50 2.05081 0.03746 0.01467 0.00000 0.01467 2.06548 + A51 2.09593 -0.00279 -0.00018 0.00000 -0.00018 2.09574 + A52 2.09285 0.00115 0.00371 0.00000 0.00371 2.09656 + A53 2.09411 0.00200 -0.00353 0.00000 -0.00353 2.09058 + A54 2.11592 0.00562 -0.00030 0.00000 -0.00030 2.11562 + A55 2.08387 -0.00203 -0.00379 0.00000 -0.00379 2.08008 + A56 2.08320 -0.00352 0.00394 0.00000 0.00394 2.08714 + A57 2.06535 -0.00469 -0.00560 0.00000 -0.00560 2.05975 + A58 2.07734 0.00833 0.03080 0.00000 0.03080 2.10814 + A59 2.14049 -0.00365 -0.02528 0.00000 -0.02528 2.11522 + A60 2.11089 -0.00211 0.00632 0.00000 0.00632 2.11721 + A61 2.08297 0.00117 -0.00305 0.00000 -0.00305 2.07991 + A62 2.08933 0.00095 -0.00327 0.00000 -0.00327 2.08606 + A63 1.93853 0.13075 -0.10990 0.00000 -0.10990 1.82863 + A64 1.90269 0.00170 0.03654 0.00000 0.03654 1.93922 + A65 1.93641 -0.00126 -0.00457 0.00000 -0.00456 1.93185 + A66 1.97357 -0.00297 -0.03016 0.00000 -0.03016 1.94341 + A67 1.86514 0.00236 0.00987 0.00000 0.00988 1.87502 + A68 1.89605 -0.00032 -0.00349 0.00000 -0.00351 1.89254 + A69 1.88651 0.00080 -0.00726 0.00000 -0.00724 1.87927 + D1 0.02106 0.00021 -0.00284 0.00000 -0.00284 0.01822 + D2 -3.13199 -0.00229 -0.00259 0.00000 -0.00259 -3.13458 + D3 -3.12863 0.00417 0.00338 0.00000 0.00337 -3.12526 + D4 0.00150 0.00166 0.00362 0.00000 0.00362 0.00512 + D5 -0.00405 0.00377 0.00427 0.00000 0.00426 0.00022 + D6 3.12630 0.01052 0.00803 0.00000 0.00803 3.13432 + D7 -3.13762 -0.00016 -0.00189 0.00000 -0.00189 -3.13951 + D8 -0.00727 0.00660 0.00187 0.00000 0.00187 -0.00541 + D9 -0.00334 -0.00152 -0.00244 0.00000 -0.00244 -0.00577 + D10 3.13082 -0.00497 -0.00134 0.00000 -0.00133 3.12949 + D11 -3.13347 0.00098 -0.00270 0.00000 -0.00270 -3.13617 + D12 0.00068 -0.00247 -0.00159 0.00000 -0.00159 -0.00091 + D13 -0.03037 -0.00128 0.00601 0.00000 0.00601 -0.02436 + D14 3.09763 -0.01273 -0.01304 0.00000 -0.01305 3.08458 + D15 3.11838 0.00205 0.00499 0.00000 0.00499 3.12337 + D16 -0.03681 -0.00941 -0.01406 0.00000 -0.01406 -0.05087 + D17 0.04814 0.00546 -0.00442 0.00000 -0.00442 0.04373 + D18 -3.06775 -0.04038 -0.02632 0.00000 -0.02633 -3.09408 + D19 -3.07924 0.01732 0.01525 0.00000 0.01525 -3.06398 + D20 0.08805 -0.02852 -0.00665 0.00000 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5.370791 7.662729 + 42 H 6.033708 4.997476 5.118457 4.805651 7.004410 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499433 0.000000 + 18 C 2.525508 1.399456 0.000000 + 19 C 2.513073 1.397603 2.404257 0.000000 + 20 C 3.801960 2.423427 1.389020 2.776664 0.000000 + 21 H 2.732691 2.153006 1.084852 3.389570 2.144495 + 22 C 3.796367 2.424731 2.778085 1.391648 2.404405 + 23 H 2.705197 2.146254 3.386485 1.084479 3.861111 + 24 C 4.304823 2.805954 2.412589 2.411840 1.392907 + 25 H 4.667923 3.402525 2.144205 3.861596 1.084953 + 26 H 4.658660 3.403332 3.862953 2.146629 3.390399 + 27 H 5.389490 3.890673 3.395688 3.396176 2.153364 + 28 C 3.208536 4.185547 4.209741 5.500397 5.511617 + 29 C 2.846378 4.001107 4.232226 5.269182 5.596769 + 30 C 4.042884 5.274603 5.549080 6.477490 6.898330 + 31 C 5.164865 6.402848 6.583238 7.645260 7.919651 + 32 C 5.390835 6.539767 6.592674 7.824065 7.883690 + 33 C 4.538341 5.541972 5.509905 6.836778 6.756264 + 34 H 2.847299 3.546191 3.457416 4.844795 4.690022 + 35 H 4.343793 5.562838 5.941603 6.657295 7.262776 + 36 H 6.098168 7.368150 7.583603 8.576240 8.917901 + 37 H 5.132301 5.992534 5.854976 7.255204 6.997458 + 38 S 1.810840 2.747922 3.186214 3.895805 4.501806 + 39 C 6.841168 7.975461 7.977213 9.254876 9.227427 + 40 H 7.349826 8.594156 8.728101 9.824000 10.025691 + 41 H 7.453645 8.489944 8.338411 9.822107 9.530955 + 42 H 7.081435 8.162115 8.146776 9.410526 9.351701 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862919 0.000000 + 23 H 4.285014 2.150747 0.000000 + 24 C 3.392948 1.390396 3.394353 0.000000 + 25 H 2.463052 3.389634 4.946045 2.152154 0.000000 + 26 H 4.947787 1.084929 2.472097 2.150525 4.290109 + 27 H 4.287783 2.152012 4.291944 1.084719 2.482233 + 28 C 3.478661 6.553780 5.864815 6.563460 5.876723 + 29 C 3.612679 6.418826 5.526305 6.561647 6.069181 + 30 C 4.910207 7.666486 6.626463 7.853661 7.341339 + 31 C 5.840231 8.824307 7.806484 8.949948 8.275061 + 32 C 5.784679 8.941962 8.064336 8.973070 8.160549 + 33 C 4.712715 7.879427 7.167110 7.849255 7.021912 + 34 H 2.782145 5.792968 5.315126 5.733505 5.053522 + 35 H 5.404906 7.859681 6.720116 8.129347 7.756157 + 36 H 6.848147 9.777745 8.681280 9.934955 9.270524 + 37 H 5.058567 8.209175 7.634796 8.100577 7.183919 + 38 S 2.908828 5.029666 4.164527 5.282735 5.138398 + 39 C 7.132413 10.355232 9.489114 10.347666 9.433959 + 40 H 7.936209 10.996217 9.956609 11.091742 10.301602 + 41 H 7.410174 10.855729 10.141905 10.729825 9.627393 + 42 H 7.328062 10.475007 9.654153 10.452920 9.542975 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482112 0.000000 + 28 C 7.548163 7.561397 0.000000 + 29 C 7.377694 7.597702 1.393848 0.000000 + 30 C 8.591192 8.887164 2.406426 1.393430 0.000000 + 31 C 9.770683 9.971469 2.773989 2.411173 1.389669 + 32 C 9.917661 9.965949 2.428017 2.810973 2.426045 + 33 C 8.868613 8.818646 1.388456 2.409274 2.771589 + 34 H 6.796149 6.703408 1.084803 2.153630 3.392498 + 35 H 8.728693 9.158796 3.392588 2.153281 1.085059 + 36 H 10.703813 10.958234 3.859590 3.389516 2.140353 + 37 H 9.193791 9.017648 2.139228 3.388074 3.857279 + 38 S 5.944327 6.323945 2.787193 1.782346 2.734328 + 39 C 11.331932 11.317585 3.809516 4.315329 3.804991 + 40 H 11.938339 12.093171 4.532358 4.819121 4.068703 + 41 H 11.869008 11.660983 4.333466 4.808468 4.256897 + 42 H 11.438566 11.400021 4.042950 4.824591 4.563587 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394784 0.000000 + 33 C 2.393221 1.397009 0.000000 + 34 H 3.858739 3.406164 2.145821 0.000000 + 35 H 2.146257 3.403647 3.856253 4.293649 0.000000 + 36 H 1.085698 2.149279 3.381352 4.944331 2.457979 + 37 H 3.380690 2.150682 1.085774 2.457833 4.941845 + 38 S 4.036917 4.592152 4.071194 2.945119 2.855818 + 39 C 2.521234 1.504381 2.528195 4.673214 4.666623 + 40 H 2.712223 2.154594 3.361182 5.461420 4.763600 + 41 H 2.987776 2.151096 3.102785 5.174995 5.063599 + 42 H 3.402994 2.157024 2.666312 4.724821 5.505094 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283977 0.000000 + 38 S 4.874137 4.926233 0.000000 + 39 C 2.723357 2.732775 6.096188 0.000000 + 40 H 2.536043 3.672124 6.567982 1.093027 0.000000 + 41 H 3.058385 3.252124 6.548860 1.095359 1.764028 + 42 H 3.738747 2.442997 6.588682 1.092310 1.772834 + 41 42 + 41 H 0.000000 + 42 H 1.766200 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.616968 -2.087484 2.700497 + 2 6 0 -2.958057 -1.724568 2.753013 + 3 6 0 -3.588382 -1.233995 1.616344 + 4 6 0 -2.903720 -1.086788 0.409664 + 5 6 0 -1.552481 -1.424290 0.399048 + 6 6 0 -0.905597 -1.937487 1.515334 + 7 1 0 -1.118359 -2.485785 3.577321 + 8 1 0 -3.515407 -1.833654 3.677082 + 9 1 0 -4.636242 -0.957295 1.638327 + 10 1 0 0.140953 -2.212216 1.470549 + 11 53 0 -0.359553 -1.164157 -1.366244 + 12 6 0 -3.658830 -0.612458 -0.837895 + 13 8 0 -3.079273 -0.843543 -1.928553 + 14 8 0 -4.764990 -0.075651 -0.662079 + 15 6 0 1.740581 -0.872269 -0.992396 + 16 6 0 2.228281 -0.215338 0.072241 + 17 6 0 3.719212 -0.059647 0.106667 + 18 6 0 4.312109 1.192729 0.302892 + 19 6 0 4.548361 -1.167538 -0.089252 + 20 6 0 5.693636 1.334902 0.279531 + 21 1 0 3.685080 2.063113 0.464662 + 22 6 0 5.932736 -1.026387 -0.105580 + 23 1 0 4.100092 -2.145851 -0.223620 + 24 6 0 6.510503 0.225186 0.075944 + 25 1 0 6.134703 2.316106 0.420321 + 26 1 0 6.559662 -1.899222 -0.254556 + 27 1 0 7.589443 0.336469 0.064998 + 28 6 0 0.303272 2.323279 -0.307847 + 29 6 0 0.128791 1.547861 0.837185 + 30 6 0 -1.088500 1.591741 1.513886 + 31 6 0 -2.116157 2.402270 1.046828 + 32 6 0 -1.963916 3.169036 -0.108298 + 33 6 0 -0.738455 3.112485 -0.776641 + 34 1 0 1.243155 2.292372 -0.848644 + 35 1 0 -1.245620 0.974851 2.392585 + 36 1 0 -3.062641 2.416178 1.578536 + 37 1 0 -0.595016 3.695484 -1.681320 + 38 16 0 1.437077 0.543881 1.513326 + 39 6 0 -3.082962 4.042946 -0.605470 + 40 1 0 -4.053601 3.563622 -0.454414 + 41 1 0 -3.099639 4.995357 -0.064687 + 42 1 0 -2.970153 4.267141 -1.668556 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2593317 0.1130330 0.1022535 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3362.3821796046 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3362.3454094255 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3362.3400841255 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.04D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.10D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999978 0.006110 0.000256 -0.002504 Ang= 0.76 deg. + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.972359 -0.230184 0.002103 0.039110 Ang= -27.01 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38556675. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3574. + Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1746 541. + Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3574. + Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3573 3480. + Error on total polarization charges = 0.06493 + SCF Done: E(RwB97XD) = -8316.25156362 A.U. after 13 cycles + NFock= 13 Conv=0.91D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.34 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000025653 -0.000069365 0.000024059 + 2 6 0.000024450 0.000033813 0.000010484 + 3 6 -0.000012268 -0.000033175 -0.000051375 + 4 6 -0.000121863 -0.000310659 -0.000197731 + 5 6 -0.000077304 -0.000046466 0.000000006 + 6 6 0.000069336 -0.000078262 -0.000114559 + 7 1 -0.000004831 0.000021330 0.000006636 + 8 1 0.000004133 -0.000006847 -0.000003963 + 9 1 -0.000008027 0.000007880 -0.000010698 + 10 1 0.000044277 0.000026669 -0.000103287 + 11 53 0.000336979 -0.000298667 -0.000003828 + 12 6 0.000137352 0.000197131 -0.000033894 + 13 8 0.000468717 0.000012765 -0.000034296 + 14 8 -0.000320925 0.000027312 0.000130900 + 15 6 -0.000846170 0.000075706 0.000150336 + 16 6 -0.000327651 0.000451813 0.000304265 + 17 6 -0.000100336 0.000084644 0.000070103 + 18 6 -0.000003286 -0.000004369 0.000050060 + 19 6 -0.000007808 0.000012446 -0.000076725 + 20 6 0.000037632 -0.000018093 -0.000016084 + 21 1 0.000024387 -0.000032107 0.000001654 + 22 6 -0.000004531 -0.000023073 -0.000040293 + 23 1 0.000029048 -0.000023958 0.000044080 + 24 6 -0.000003402 -0.000002742 0.000008336 + 25 1 -0.000008603 -0.000012703 -0.000009019 + 26 1 -0.000005571 -0.000001394 -0.000000550 + 27 1 -0.000008349 -0.000014189 0.000013387 + 28 6 0.000018071 -0.000127067 0.000089236 + 29 6 0.000021469 -0.000217989 -0.000387911 + 30 6 0.000071217 0.000419568 0.000219364 + 31 6 0.000307606 -0.000004232 0.000180606 + 32 6 0.000066075 0.000004977 -0.000070257 + 33 6 -0.000028970 0.000027701 0.000013148 + 34 1 0.000037495 -0.000020505 -0.000026262 + 35 1 -0.000060043 0.000005823 -0.000100957 + 36 1 -0.000050278 -0.000025850 0.000060753 + 37 1 -0.000008637 0.000014237 -0.000003600 + 38 16 0.000390099 -0.000075760 -0.000007356 + 39 6 -0.000153282 0.000001894 -0.000020480 + 40 1 0.000050870 0.000065829 -0.000033775 + 41 1 0.000017151 0.000002467 -0.000002739 + 42 1 0.000031425 -0.000046534 -0.000027773 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000846170 RMS 0.000149327 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003752314 RMS 0.000417085 + Search for a local minimum. + Step number 14 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 8 7 9 11 14 + 10 + ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.74971. + Iteration 1 RMS(Cart)= 0.01775220 RMS(Int)= 0.00002224 + Iteration 2 RMS(Cart)= 0.00005731 RMS(Int)= 0.00000006 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62732 0.00014 0.00019 0.00000 0.00019 2.62751 + R2 2.62744 0.00009 -0.00009 0.00000 -0.00009 2.62734 + R3 2.04935 -0.00001 -0.00001 0.00000 -0.00001 2.04934 + R4 2.62528 0.00012 -0.00013 0.00000 -0.00013 2.62515 + R5 2.04967 0.00000 -0.00000 0.00000 -0.00000 2.04967 + R6 2.63649 -0.00006 0.00039 0.00000 0.00039 2.63688 + R7 2.04846 0.00001 0.00001 0.00000 0.00001 2.04847 + R8 2.63199 -0.00034 -0.00019 0.00000 -0.00019 2.63180 + R9 2.89787 -0.00011 -0.00011 0.00000 -0.00011 2.89776 + R10 2.62388 -0.00013 0.00031 0.00000 0.00031 2.62419 + R11 4.05609 -0.00027 0.00006 0.00000 0.00006 4.05615 + R12 2.04645 0.00006 -0.00024 0.00000 -0.00024 2.04621 + R13 4.06863 -0.00036 -0.00087 0.00000 -0.00087 4.06776 + R14 2.37446 0.00022 0.00029 0.00000 0.00029 2.37475 + R15 2.34711 0.00034 -0.00009 0.00000 -0.00009 2.34703 + R16 2.53735 0.00042 -0.00093 0.00000 -0.00093 2.53642 + R17 2.83352 -0.00006 -0.00029 0.00000 -0.00029 2.83323 + R18 3.42199 -0.00041 -0.00386 0.00000 -0.00386 3.41813 + R19 2.64459 -0.00002 -0.00019 0.00000 -0.00019 2.64440 + R20 2.64109 0.00005 0.00002 0.00000 0.00002 2.64111 + R21 2.62487 0.00004 0.00008 0.00000 0.00008 2.62495 + R22 2.05007 -0.00004 -0.00000 0.00000 -0.00000 2.05007 + R23 2.62983 -0.00004 -0.00014 0.00000 -0.00014 2.62969 + R24 2.04937 -0.00000 -0.00001 0.00000 -0.00001 2.04936 + R25 2.63221 0.00000 -0.00011 0.00000 -0.00011 2.63210 + R26 2.05026 -0.00002 -0.00007 0.00000 -0.00007 2.05020 + R27 2.62747 -0.00002 0.00007 0.00000 0.00007 2.62754 + R28 2.05022 -0.00000 -0.00004 0.00000 -0.00004 2.05018 + R29 2.04982 -0.00001 -0.00004 0.00000 -0.00004 2.04979 + R30 2.63399 -0.00012 -0.00039 0.00000 -0.00039 2.63360 + R31 2.62380 -0.00004 0.00006 0.00000 0.00006 2.62386 + R32 2.04998 0.00004 0.00004 0.00000 0.00004 2.05002 + R33 2.63320 -0.00010 0.00010 0.00000 0.00010 2.63330 + R34 3.36814 -0.00017 0.00017 0.00000 0.00017 3.36832 + R35 2.62609 -0.00013 -0.00027 0.00000 -0.00027 2.62582 + R36 2.05046 -0.00007 -0.00007 0.00000 -0.00007 2.05040 + R37 2.63576 0.00013 0.00039 0.00000 0.00039 2.63616 + R38 2.05167 0.00008 0.00013 0.00000 0.00013 2.05180 + R39 2.63997 -0.00010 -0.00017 0.00000 -0.00017 2.63979 + R40 2.84287 0.00007 0.00023 0.00000 0.00023 2.84310 + R41 2.05182 0.00001 0.00004 0.00000 0.00004 2.05186 + R42 2.06552 -0.00008 -0.00039 0.00000 -0.00039 2.06513 + R43 2.06993 -0.00000 0.00001 0.00000 0.00001 2.06994 + R44 2.06417 0.00001 0.00004 0.00000 0.00004 2.06421 + A1 2.09158 -0.00002 0.00005 0.00000 0.00005 2.09162 + A2 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-0.00054 0.00011 0.00000 0.00011 2.00672 + A21 2.04549 0.00020 -0.00040 0.00000 -0.00040 2.04509 + A22 2.23082 0.00034 0.00030 0.00000 0.00030 2.23112 + A23 2.16314 0.00375 0.00385 0.00000 0.00385 2.16698 + A24 2.01547 -0.00117 0.00005 0.00000 0.00005 2.01553 + A25 2.31506 0.00199 -0.00157 0.00000 -0.00157 2.31349 + A26 1.95265 -0.00082 0.00152 0.00000 0.00152 1.95417 + A27 2.11461 0.00022 -0.00030 0.00000 -0.00030 2.11431 + A28 2.09945 -0.00021 -0.00021 0.00000 -0.00021 2.09924 + A29 2.06884 -0.00001 0.00051 0.00000 0.00051 2.06935 + A30 2.10670 -0.00004 -0.00038 0.00000 -0.00038 2.10631 + A31 2.08751 0.00002 0.00024 0.00000 0.00024 2.08774 + A32 2.08893 0.00002 0.00015 0.00000 0.00015 2.08907 + A33 2.10762 0.00004 -0.00026 0.00000 -0.00026 2.10736 + A34 2.07973 0.00000 0.00028 0.00000 0.00028 2.08001 + A35 2.09582 -0.00005 -0.00002 0.00000 -0.00002 2.09580 + A36 2.09925 0.00003 0.00003 0.00000 0.00003 2.09928 + A37 2.08831 -0.00002 -0.00009 0.00000 -0.00009 2.08822 + A38 2.09562 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8.264678 8.547297 4.390824 + 18 C 6.208125 7.335787 9.055281 9.311475 5.509791 + 19 C 5.731173 6.871572 8.921711 9.345939 4.783070 + 20 C 7.470917 8.480673 10.323306 10.679229 6.693818 + 21 H 6.187388 7.320639 8.810888 8.948070 5.647396 + 22 C 7.080505 8.081518 10.206204 10.710862 6.110241 + 23 H 5.293431 6.455513 8.553362 9.003091 4.296500 + 24 C 7.855401 8.818539 10.852734 11.322526 6.955485 + 25 H 8.302085 9.258753 11.010276 11.338450 7.584604 + 26 H 7.663274 8.591446 10.808011 11.388337 6.643414 + 27 H 8.909803 9.801310 11.879702 12.399082 7.990697 + 28 C 4.810118 6.367106 6.943746 6.278725 4.886930 + 29 C 3.719239 5.057708 5.755943 5.472012 3.827566 + 30 C 3.560954 4.604797 4.764076 4.405568 4.017829 + 31 C 4.559402 5.633369 5.232336 4.294110 5.175605 + 32 C 5.490730 6.839201 6.515175 5.274997 6.009632 + 33 C 5.573012 7.131774 7.255797 6.180630 5.861568 + 34 H 5.316711 6.945389 7.784068 7.196899 5.193251 + 35 H 3.086239 3.697919 3.871258 3.998328 3.616681 + 36 H 4.889367 5.683324 4.822487 3.781432 5.652531 + 37 H 6.507875 8.160526 8.278951 7.051904 6.750359 + 38 S 3.420650 4.479193 5.917027 6.268738 3.051387 + 39 C 6.739206 8.039362 7.344801 5.764409 7.358068 + 40 H 6.671794 7.884547 6.882306 5.089000 7.419073 + 41 H 7.474832 8.599381 7.867350 6.454071 8.073263 + 42 H 7.298216 8.783676 8.183381 6.465315 7.858945 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.384588 0.000000 + 13 O 2.792361 1.256666 0.000000 + 14 O 4.590609 1.241992 2.244199 0.000000 + 15 C 2.152564 5.406248 4.906587 6.561753 0.000000 + 16 C 3.111206 5.973648 5.707437 7.037946 1.342214 + 17 C 4.475903 7.462259 7.140004 8.524798 2.404343 + 18 C 5.495554 8.261361 7.989870 9.228717 3.542772 + 19 C 5.068377 8.257050 7.847631 9.393706 2.963348 + 20 C 6.754650 9.626786 9.309255 10.607763 4.702175 + 21 H 5.494524 7.938348 7.750946 8.807443 3.810271 + 22 C 6.416019 9.626412 9.191596 10.754794 4.286856 + 23 H 4.701559 7.924572 7.483332 9.107161 2.788498 + 24 C 7.155470 10.247871 9.854689 11.310255 5.008934 + 25 H 7.585073 10.311269 10.026869 11.228180 5.609269 + 26 H 7.041946 10.310261 9.832297 11.474432 4.981446 + 27 H 8.214324 11.327581 10.916783 12.389619 6.064482 + 28 C 3.710970 4.989827 4.929327 5.653852 3.559665 + 29 C 3.532094 4.690457 4.875299 5.391861 3.427663 + 30 C 4.053571 4.139827 4.670721 4.605448 4.504594 + 31 C 4.652172 3.904021 4.521173 4.043734 5.445846 + 32 C 4.792740 4.247780 4.568851 4.371813 5.542420 + 33 C 4.339838 4.773162 4.765326 5.184632 4.686467 + 34 H 3.853176 5.727044 5.469347 6.495103 3.196459 + 35 H 4.413807 4.339109 5.033922 4.782696 4.872256 + 36 H 5.366238 3.943810 4.797766 3.788257 6.355014 + 37 H 4.882649 5.396501 5.211190 5.767116 5.164253 + 38 S 3.801472 5.736972 5.848394 6.610456 2.890847 + 39 C 5.929198 4.742528 5.090085 4.510223 6.886262 + 40 H 6.076332 4.261199 4.778633 3.779565 7.310666 + 41 H 6.869705 5.735116 6.157059 5.433571 7.650010 + 42 H 6.033720 5.040936 5.144487 4.865158 6.989256 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499281 0.000000 + 18 C 2.525075 1.399357 0.000000 + 19 C 2.512795 1.397615 2.404550 0.000000 + 20 C 3.801467 2.423111 1.389061 2.776757 0.000000 + 21 H 2.732378 2.153061 1.084851 3.389858 2.144622 + 22 C 3.795943 2.424496 2.778325 1.391572 2.404517 + 23 H 2.705142 2.146433 3.386769 1.084475 3.861201 + 24 C 4.304203 2.805487 2.412592 2.411748 1.392847 + 25 H 4.667427 3.402208 2.144156 3.861653 1.084917 + 26 H 4.658328 3.403163 3.863170 2.146583 3.390452 + 27 H 5.388850 3.890186 3.395644 3.396034 2.153244 + 28 C 3.199399 4.174899 4.199223 5.489194 5.500913 + 29 C 2.840334 3.995530 4.226892 5.263617 5.591799 + 30 C 4.038437 5.270973 5.545013 6.474394 6.894823 + 31 C 5.158913 6.396913 6.576552 7.639665 7.913158 + 32 C 5.383040 6.530703 6.582824 7.814633 7.873323 + 33 C 4.529155 5.530652 5.498113 6.824571 6.743652 + 34 H 2.837255 3.532956 3.444668 4.830586 4.676885 + 35 H 4.341802 5.562476 5.940612 6.658022 7.262748 + 36 H 6.092985 7.363320 7.577844 8.572065 8.912511 + 37 H 5.122350 5.979200 5.841044 7.240249 6.981864 + 38 S 1.808799 2.747433 3.186856 3.894758 4.502659 + 39 C 6.832977 7.965252 7.965730 9.244080 9.214841 + 40 H 7.345728 8.588098 8.720012 9.817957 10.016548 + 41 H 7.443880 8.477417 8.323530 9.809349 9.514531 + 42 H 7.070224 8.148773 8.133425 9.395479 9.337020 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863158 0.000000 + 23 H 4.285302 2.150665 0.000000 + 24 C 3.392994 1.390434 3.394277 0.000000 + 25 H 2.463126 3.389708 4.946098 2.152109 0.000000 + 26 H 4.948003 1.084906 2.472053 2.150551 4.290115 + 27 H 4.287790 2.151966 4.291811 1.084700 2.482130 + 28 C 3.469681 6.542018 5.854157 6.551793 5.866916 + 29 C 3.607882 6.413335 5.520918 6.556276 6.064736 + 30 C 4.905681 7.663549 6.623712 7.850423 7.337857 + 31 C 5.833240 8.818502 7.801470 8.943629 8.268479 + 32 C 5.775309 8.931710 8.055601 8.962293 8.150208 + 33 C 4.702263 7.866148 7.155589 7.835690 7.009741 + 34 H 2.772392 5.777948 5.301661 5.718834 5.041957 + 35 H 5.402766 7.860919 6.721161 8.130135 7.755901 + 36 H 6.841701 9.773515 8.677743 9.930065 9.264859 + 37 H 5.046754 8.192484 7.620641 8.083500 7.168765 + 38 S 2.910272 5.029127 4.162822 5.282867 5.139775 + 39 C 7.121480 10.343088 9.479288 10.334610 9.421032 + 40 H 7.927893 10.988777 9.951948 11.082794 10.291523 + 41 H 7.395338 10.841064 10.130789 10.713410 9.609930 + 42 H 7.316586 10.458644 9.639348 10.436608 9.528823 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482048 0.000000 + 28 C 7.536266 7.549683 0.000000 + 29 C 7.372263 7.592467 1.393643 0.000000 + 30 C 8.588598 8.884104 2.406399 1.393482 0.000000 + 31 C 9.765177 9.965157 2.774045 2.411090 1.389526 + 32 C 9.907387 9.954866 2.428128 2.810944 2.426096 + 33 C 8.855084 8.804713 1.388489 2.409010 2.771414 + 34 H 6.780886 6.688747 1.084822 2.153576 3.392554 + 35 H 8.730534 9.159932 3.392533 2.153382 1.085023 + 36 H 10.700061 10.953430 3.859709 3.389457 2.140193 + 37 H 9.176545 8.999852 2.139206 3.387803 3.857125 + 38 S 5.943572 6.324230 2.786588 1.782437 2.734888 + 39 C 11.319685 11.303889 3.809247 4.315421 3.805672 + 40 H 11.931156 12.083539 4.534446 4.820961 4.070086 + 41 H 11.854460 11.643637 4.330620 4.808283 4.259677 + 42 H 11.421470 11.383045 4.041829 4.823158 4.562421 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394993 0.000000 + 33 C 2.393173 1.396919 0.000000 + 34 H 3.858811 3.406221 2.145845 0.000000 + 35 H 2.146020 3.403642 3.856042 4.293704 0.000000 + 36 H 1.085765 2.149612 3.381436 4.944467 2.457593 + 37 H 3.380681 2.150545 1.085798 2.457747 4.941655 + 38 S 4.037217 4.592249 4.070759 2.944292 2.856778 + 39 C 2.522340 1.504503 2.527555 4.672629 4.667474 + 40 H 2.713137 2.155513 3.362812 5.463609 4.764760 + 41 H 2.991968 2.151078 3.098830 5.170703 5.067757 + 42 H 3.402367 2.156348 2.665418 4.723583 5.503840 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.284129 0.000000 + 38 S 4.874552 4.925616 0.000000 + 39 C 2.725176 2.731541 6.096427 0.000000 + 40 H 2.536170 3.673604 6.570134 1.092821 0.000000 + 41 H 3.065982 3.245433 6.548994 1.095366 1.764099 + 42 H 3.738609 2.442360 6.587102 1.092331 1.772606 + 41 42 + 41 H 0.000000 + 42 H 1.766039 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.621112 -2.126902 2.680796 + 2 6 0 -2.963153 -1.767946 2.738552 + 3 6 0 -3.594980 -1.263528 1.608882 + 4 6 0 -2.910911 -1.098155 0.403983 + 5 6 0 -1.559007 -1.432381 0.388535 + 6 6 0 -0.910427 -1.959259 1.497646 + 7 1 0 -1.121340 -2.535974 3.551971 + 8 1 0 -3.520005 -1.890899 3.661178 + 9 1 0 -4.643530 -0.989813 1.635165 + 10 1 0 0.136576 -2.231048 1.448782 + 11 53 0 -0.369084 -1.146236 -1.374797 + 12 6 0 -3.667293 -0.609405 -0.837148 + 13 8 0 -3.086345 -0.822833 -1.930838 + 14 8 0 -4.775378 -0.079211 -0.653878 + 15 6 0 1.730788 -0.858565 -0.998877 + 16 6 0 2.223712 -0.216491 0.071779 + 17 6 0 3.715477 -0.070522 0.106050 + 18 6 0 4.316007 1.175861 0.316031 + 19 6 0 4.537209 -1.181403 -0.103774 + 20 6 0 5.698417 1.309577 0.292451 + 21 1 0 3.694570 2.048180 0.488590 + 22 6 0 5.922336 -1.048646 -0.120281 + 23 1 0 4.082736 -2.155307 -0.248863 + 24 6 0 6.507984 0.197229 0.074955 + 25 1 0 6.145755 2.286292 0.443982 + 26 1 0 6.543699 -1.923504 -0.280132 + 27 1 0 7.587561 0.301938 0.063849 + 28 6 0 0.324769 2.333275 -0.287198 + 29 6 0 0.139668 1.549412 0.850139 + 30 6 0 -1.079563 1.597584 1.523152 + 31 6 0 -2.098656 2.420768 1.059902 + 32 6 0 -1.935974 3.196512 -0.088037 + 33 6 0 -0.708737 3.135305 -0.752510 + 34 1 0 1.266170 2.299174 -0.825195 + 35 1 0 -1.245001 0.974381 2.395805 + 36 1 0 -3.046889 2.437692 1.588535 + 37 1 0 -0.557237 3.724929 -1.651591 + 38 16 0 1.437566 0.528159 1.520649 + 39 6 0 -3.044820 4.085180 -0.582263 + 40 1 0 -4.021447 3.617847 -0.433748 + 41 1 0 -3.049670 5.036183 -0.038758 + 42 1 0 -2.928166 4.311246 -1.644559 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2578367 0.1131140 0.1021045 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3359.9954358235 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3359.9588648277 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3359.9535368913 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.04D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.13D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999999 0.001489 0.000066 -0.000633 Ang= 0.19 deg. + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999988 -0.004621 -0.000190 0.001871 Ang= -0.57 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38621232. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2202. + Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 2392 2276. + Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2202. + Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2532 1648. + Error on total polarization charges = 0.06491 + SCF Done: E(RwB97XD) = -8316.25158653 A.U. after 8 cycles + NFock= 8 Conv=0.71D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.34 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000065784 -0.000059836 0.000037025 + 2 6 0.000077458 0.000032340 0.000008739 + 3 6 -0.000026804 0.000064499 -0.000075406 + 4 6 -0.000119481 -0.000282738 -0.000005514 + 5 6 -0.000023499 0.000112273 0.000059386 + 6 6 -0.000031304 0.000117221 -0.000233824 + 7 1 -0.000010314 0.000016214 0.000013241 + 8 1 0.000010943 -0.000014713 -0.000002861 + 9 1 -0.000008419 0.000005274 -0.000037384 + 10 1 0.000140535 0.000030974 -0.000141622 + 11 53 0.000579567 -0.000127479 0.000306804 + 12 6 0.000190280 0.000231422 -0.000067065 + 13 8 0.000275088 -0.000026918 0.000115620 + 14 8 -0.000284449 0.000115972 0.000119706 + 15 6 -0.000734243 -0.000216653 -0.000636986 + 16 6 -0.000011978 0.000042764 0.000316896 + 17 6 -0.000209867 0.000191104 -0.000004279 + 18 6 0.000149035 -0.000044006 0.000025249 + 19 6 0.000014796 0.000071559 -0.000063171 + 20 6 -0.000028222 0.000018121 0.000019169 + 21 1 0.000022950 -0.000037330 0.000012529 + 22 6 0.000031006 0.000022718 -0.000013149 + 23 1 -0.000005725 -0.000007259 0.000050104 + 24 6 0.000035941 -0.000036205 -0.000011984 + 25 1 0.000019912 0.000009506 -0.000007303 + 26 1 0.000006479 -0.000008259 -0.000012025 + 27 1 0.000009269 -0.000010896 0.000012303 + 28 6 -0.000086635 -0.000008266 0.000017647 + 29 6 -0.000020394 -0.000341246 -0.000140188 + 30 6 0.000186734 0.000192594 0.000090916 + 31 6 -0.000003249 0.000059245 -0.000037618 + 32 6 -0.000048575 -0.000100798 -0.000003264 + 33 6 0.000063536 0.000040958 -0.000029099 + 34 1 0.000006912 -0.000015998 -0.000007628 + 35 1 -0.000041616 -0.000067656 -0.000065035 + 36 1 -0.000039844 -0.000000584 0.000043415 + 37 1 -0.000000765 0.000014754 0.000010422 + 38 16 -0.000024381 0.000043125 0.000387254 + 39 6 0.000034892 0.000074392 -0.000060611 + 40 1 -0.000004672 -0.000067526 0.000019791 + 41 1 -0.000005856 -0.000012358 0.000008329 + 42 1 -0.000019256 -0.000020308 -0.000018528 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000734243 RMS 0.000144821 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001253163 RMS 0.000195078 + Search for a local minimum. + Step number 15 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 8 7 9 11 10 + 14 15 + ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- -0.00004 0.00356 0.00619 0.00849 0.01618 + Eigenvalues --- 0.01665 0.01707 0.01741 0.01759 0.01800 + Eigenvalues --- 0.01822 0.01847 0.01860 0.02074 0.02120 + Eigenvalues --- 0.02289 0.02309 0.02354 0.02420 0.02486 + Eigenvalues --- 0.02549 0.02576 0.02603 0.02702 0.02714 + Eigenvalues --- 0.02780 0.02865 0.02880 0.02911 0.02935 + Eigenvalues --- 0.02956 0.03499 0.04603 0.05569 0.05655 + Eigenvalues --- 0.06102 0.08375 0.10535 0.10696 0.11088 + Eigenvalues --- 0.11141 0.11171 0.11374 0.11584 0.11761 + Eigenvalues --- 0.12061 0.12193 0.12220 0.12231 0.12387 + Eigenvalues --- 0.12488 0.12604 0.12631 0.13208 0.13481 + Eigenvalues --- 0.14312 0.14518 0.17107 0.18031 0.18297 + Eigenvalues --- 0.18741 0.18788 0.19035 0.19273 0.19323 + Eigenvalues --- 0.19483 0.19538 0.19925 0.20094 0.20434 + Eigenvalues --- 0.20999 0.21692 0.24120 0.25180 0.25904 + Eigenvalues --- 0.27831 0.28279 0.28756 0.29433 0.32029 + Eigenvalues --- 0.32864 0.33531 0.33854 0.34214 0.34668 + Eigenvalues --- 0.35824 0.36032 0.36095 0.36105 0.36151 + Eigenvalues --- 0.36162 0.36250 0.36268 0.36287 0.36330 + Eigenvalues --- 0.36450 0.36571 0.36827 0.39800 0.42109 + Eigenvalues --- 0.42288 0.42460 0.42540 0.42609 0.44388 + Eigenvalues --- 0.47296 0.47373 0.47747 0.47789 0.48022 + Eigenvalues --- 0.48218 0.51594 0.51612 0.51694 0.54791 + Eigenvalues --- 0.56087 0.72708 0.79520 1.16951 3.26882 + Eigenvalue 1 is -4.48D-05 should be greater than 0.000000 Eigenvector: + D94 D93 D95 D91 D90 + 1 -0.42284 -0.41748 -0.40874 -0.40523 -0.39988 + D92 D85 D89 D88 D83 + 1 -0.39113 -0.02179 0.02144 0.02009 -0.02005 + Use linear search instead of GDIIS. + RFO step: Lambda=-2.59168243D-04 EMin=-1.00000000D-04 + Quartic linear search produced a step of -0.10179. + Iteration 1 RMS(Cart)= 0.06661656 RMS(Int)= 0.04758694 + Iteration 2 RMS(Cart)= 0.04736166 RMS(Int)= 0.01397427 + Iteration 3 RMS(Cart)= 0.01884112 RMS(Int)= 0.00072835 + Iteration 4 RMS(Cart)= 0.00076867 RMS(Int)= 0.00001350 + Iteration 5 RMS(Cart)= 0.00000108 RMS(Int)= 0.00001347 + Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001347 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62751 0.00007 -0.00002 -0.00008 -0.00009 2.62741 + R2 2.62734 0.00010 0.00001 0.00034 0.00035 2.62770 + R3 2.04934 -0.00000 0.00000 0.00001 0.00001 2.04935 + R4 2.62515 0.00012 0.00001 0.00048 0.00049 2.62565 + R5 2.04967 0.00000 0.00000 0.00002 0.00002 2.04968 + R6 2.63688 -0.00013 -0.00004 -0.00054 -0.00058 2.63631 + R7 2.04847 0.00000 -0.00000 0.00003 0.00003 2.04850 + R8 2.63180 -0.00017 0.00002 0.00029 0.00030 2.63211 + R9 2.89776 -0.00009 0.00001 0.00009 0.00010 2.89786 + R10 2.62419 -0.00030 -0.00003 -0.00061 -0.00064 2.62355 + R11 4.05615 -0.00031 -0.00001 0.00095 0.00094 4.05710 + R12 2.04621 0.00016 0.00002 0.00043 0.00046 2.04667 + R13 4.06776 -0.00077 0.00009 -0.01529 -0.01520 4.05255 + R14 2.37475 0.00000 -0.00003 0.00002 -0.00001 2.37474 + R15 2.34703 0.00033 0.00001 0.00049 0.00050 2.34753 + R16 2.53642 0.00042 0.00009 0.00064 0.00074 2.53715 + R17 2.83323 0.00008 0.00003 -0.00017 -0.00014 2.83309 + R18 3.41813 0.00012 0.00039 -0.00096 -0.00057 3.41756 + R19 2.64440 0.00005 0.00002 0.00019 0.00021 2.64461 + R20 2.64111 0.00002 -0.00000 0.00044 0.00044 2.64154 + R21 2.62495 0.00004 -0.00001 0.00014 0.00013 2.62508 + R22 2.05007 -0.00003 0.00000 -0.00012 -0.00012 2.04995 + R23 2.62969 0.00003 0.00001 -0.00009 -0.00007 2.62962 + R24 2.04936 -0.00001 0.00000 -0.00006 -0.00006 2.04930 + R25 2.63210 0.00002 0.00001 -0.00009 -0.00008 2.63202 + R26 2.05020 0.00001 0.00001 0.00004 0.00004 2.05024 + R27 2.62754 -0.00004 -0.00001 0.00002 0.00001 2.62755 + R28 2.05018 0.00001 0.00000 0.00004 0.00004 2.05022 + R29 2.04979 0.00001 0.00000 0.00001 0.00001 2.04980 + R30 2.63360 0.00002 0.00004 0.00333 0.00337 2.63697 + R31 2.62386 -0.00002 -0.00001 -0.00334 -0.00335 2.62052 + R32 2.05002 0.00001 -0.00000 0.00003 0.00002 2.05004 + R33 2.63330 -0.00009 -0.00001 -0.00343 -0.00344 2.62986 + R34 3.36832 -0.00011 -0.00002 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0.00003 0.00008 0.00010 2.10831 + A9 2.05467 0.00004 -0.00003 0.00026 0.00023 2.05491 + A10 2.04544 0.00003 0.00001 -0.00034 -0.00033 2.04511 + A11 2.08846 0.00043 -0.00003 0.00161 0.00158 2.09004 + A12 2.14877 -0.00045 0.00002 -0.00117 -0.00115 2.14762 + A13 2.13598 0.00024 -0.00002 0.00083 0.00081 2.13679 + A14 2.11211 -0.00010 0.00010 0.00098 0.00108 2.11318 + A15 2.03510 -0.00015 -0.00008 -0.00181 -0.00189 2.03320 + A16 2.07908 -0.00014 0.00001 -0.00043 -0.00042 2.07867 + A17 2.09717 0.00020 -0.00001 0.00133 0.00133 2.09849 + A18 2.10691 -0.00006 -0.00001 -0.00091 -0.00091 2.10600 + A19 1.99891 -0.00015 0.00007 0.01227 0.01233 2.01124 + A20 2.00672 -0.00043 -0.00001 -0.00158 -0.00160 2.00513 + A21 2.04509 0.00019 0.00004 0.00081 0.00085 2.04594 + A22 2.23112 0.00024 -0.00003 0.00072 0.00069 2.23182 + A23 2.16698 -0.00111 -0.00039 0.00877 0.00838 2.17536 + A24 2.01553 0.00012 -0.00001 0.00141 0.00141 2.01693 + A25 2.31349 -0.00049 0.00016 -0.00518 -0.00502 2.30846 + A26 1.95417 0.00037 -0.00015 0.00377 0.00362 1.95779 + A27 2.11431 0.00029 0.00003 0.00161 0.00164 2.11595 + A28 2.09924 -0.00016 0.00002 -0.00054 -0.00052 2.09872 + A29 2.06935 -0.00013 -0.00005 -0.00105 -0.00110 2.06826 + A30 2.10631 0.00006 0.00004 0.00050 0.00054 2.10685 + A31 2.08774 -0.00003 -0.00002 0.00000 -0.00002 2.08772 + A32 2.08907 -0.00003 -0.00002 -0.00051 -0.00052 2.08855 + A33 2.10736 0.00009 0.00003 0.00066 0.00069 2.10804 + A34 2.08001 -0.00006 -0.00003 -0.00033 -0.00036 2.07965 + A35 2.09580 -0.00003 0.00000 -0.00033 -0.00033 2.09547 + A36 2.09928 0.00001 -0.00000 0.00018 0.00018 2.09946 + A37 2.08822 0.00001 0.00001 -0.00012 -0.00011 2.08811 + A38 2.09569 -0.00002 -0.00001 -0.00007 -0.00007 2.09561 + A39 2.09794 -0.00000 0.00001 0.00004 0.00005 2.09799 + A40 2.08852 -0.00000 -0.00001 -0.00006 -0.00007 2.08845 + A41 2.09671 0.00000 -0.00000 0.00001 0.00001 2.09672 + A42 2.08598 -0.00003 -0.00002 -0.00036 -0.00037 2.08561 + A43 2.09786 0.00002 0.00001 0.00019 0.00020 2.09806 + A44 2.09933 0.00001 0.00001 0.00016 0.00017 2.09950 + A45 2.09384 0.00006 0.00002 0.00033 0.00034 2.09418 + A46 2.09706 -0.00004 -0.00002 -0.00068 -0.00070 2.09636 + A47 2.09196 -0.00002 0.00000 0.00026 0.00026 2.09223 + A48 2.08394 -0.00004 -0.00002 -0.00057 -0.00059 2.08335 + A49 2.13240 -0.00004 0.00007 0.00067 0.00074 2.13314 + A50 2.06602 0.00008 -0.00006 -0.00001 -0.00007 2.06595 + A51 2.09574 0.00002 0.00000 0.00033 0.00033 2.09607 + A52 2.09670 -0.00000 -0.00001 0.00097 0.00095 2.09765 + A53 2.09044 -0.00003 0.00001 -0.00141 -0.00140 2.08905 + A54 2.11561 0.00000 0.00000 0.00009 0.00011 2.11571 + A55 2.07994 -0.00000 0.00001 -0.00094 -0.00094 2.07900 + A56 2.08728 0.00000 -0.00001 0.00075 0.00073 2.08801 + A57 2.05954 -0.00000 0.00002 -0.00025 -0.00026 2.05928 + A58 2.10928 -0.00002 -0.00012 0.00843 0.00826 2.11754 + A59 2.11428 0.00002 0.00010 -0.00840 -0.00836 2.10591 + A60 2.11744 -0.00004 -0.00002 0.00006 0.00005 2.11750 + A61 2.07980 0.00003 0.00001 0.00033 0.00033 2.08013 + A62 2.08594 0.00001 0.00001 -0.00039 -0.00039 2.08555 + A63 1.82454 -0.00125 0.00042 -0.00270 -0.00228 1.82225 + A64 1.94058 -0.00010 -0.00014 0.00478 0.00464 1.94522 + A65 1.93167 0.00002 0.00002 -0.00443 -0.00443 1.92724 + A66 1.94228 0.00002 0.00011 -0.00009 0.00000 1.94229 + A67 1.87537 0.00002 -0.00004 0.00434 0.00430 1.87967 + A68 1.89242 0.00001 0.00001 0.00475 0.00474 1.89716 + A69 1.87898 0.00002 0.00003 -0.00947 -0.00947 1.86952 + D1 0.01811 -0.00002 0.00001 0.00019 0.00020 0.01832 + D2 -3.13468 0.00001 0.00001 0.00049 0.00050 -3.13418 + D3 -3.12513 -0.00002 -0.00001 -0.00035 -0.00036 -3.12549 + D4 0.00526 -0.00000 -0.00001 -0.00005 -0.00006 0.00520 + D5 0.00038 -0.00001 -0.00002 -0.00045 -0.00047 -0.00009 + D6 3.13462 0.00002 -0.00003 -0.00104 -0.00107 3.13355 + D7 -3.13958 -0.00001 0.00001 0.00008 0.00009 -3.13949 + D8 -0.00533 0.00003 -0.00001 -0.00050 -0.00051 -0.00585 + D9 -0.00587 0.00001 0.00001 0.00094 0.00095 -0.00492 + D10 3.12944 0.00006 0.00001 0.00113 0.00114 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Displacement 0.121395 0.001200 NO + Predicted change in Energy=-7.910283D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.231176 -3.089763 2.171756 + 2 6 0 -2.591787 -2.872966 2.358447 + 3 6 0 -3.324908 -2.193056 1.393679 + 4 6 0 -2.725790 -1.710162 0.230022 + 5 6 0 -1.354519 -1.910458 0.090251 + 6 6 0 -0.604162 -2.605606 1.028960 + 7 1 0 -0.652429 -3.632188 2.911283 + 8 1 0 -3.083773 -3.242768 3.251561 + 9 1 0 -4.388341 -2.025413 1.520592 + 10 1 0 0.456851 -2.764208 0.880331 + 11 53 0 -0.289635 -1.141413 -1.607946 + 12 6 0 -3.585252 -1.030110 -0.842555 + 13 8 0 -3.057994 -0.967727 -1.981546 + 14 8 0 -4.712456 -0.634959 -0.501275 + 15 6 0 1.778018 -0.689257 -1.262510 + 16 6 0 2.279255 -0.253196 -0.095806 + 17 6 0 3.743648 0.067963 -0.100560 + 18 6 0 4.220322 1.289328 0.388889 + 19 6 0 4.662958 -0.844535 -0.626097 + 20 6 0 5.573590 1.597479 0.330641 + 21 1 0 3.523750 2.007376 0.808359 + 22 6 0 6.019469 -0.538736 -0.678350 + 23 1 0 4.307745 -1.802778 -0.988876 + 24 6 0 6.479722 0.684124 -0.202845 + 25 1 0 5.922339 2.555048 0.702838 + 26 1 0 6.717644 -1.262414 -1.085675 + 27 1 0 7.537087 0.923111 -0.240977 + 28 6 0 0.108293 2.053290 0.222679 + 29 6 0 0.088903 1.030231 1.171458 + 30 6 0 -1.069591 0.805347 1.909048 + 31 6 0 -2.195427 1.595374 1.698105 + 32 6 0 -2.198075 2.607952 0.741392 + 33 6 0 -1.027177 2.819305 0.006077 + 34 1 0 1.001264 2.232006 -0.366837 + 35 1 0 -1.108775 -0.004685 2.629901 + 36 1 0 -3.095790 1.395675 2.270865 + 37 1 0 -1.005124 3.596055 -0.752523 + 38 16 0 1.523166 0.032156 1.522084 + 39 6 0 -3.405341 3.479652 0.528600 + 40 1 0 -4.274766 3.095333 1.065012 + 41 1 0 -3.212181 4.495968 0.891663 + 42 1 0 -3.655200 3.559183 -0.532322 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390366 0.000000 + 3 C 2.406907 1.389432 0.000000 + 4 C 2.812028 2.429046 1.395073 0.000000 + 5 C 2.395546 2.757167 2.379332 1.392852 0.000000 + 6 C 1.390517 2.406173 2.775910 2.437504 1.388323 + 7 H 1.084468 2.154798 3.393577 3.896430 3.378684 + 8 H 2.149769 1.084646 2.147503 3.406866 3.841778 + 9 H 3.394783 2.155912 1.084021 2.128152 3.356064 + 10 H 2.150163 3.389816 3.858943 3.415131 2.152714 + 11 I 4.355309 4.902087 4.396429 3.104263 2.146923 + 12 C 4.343952 3.824853 2.533962 1.533482 2.573191 + 13 O 5.009014 4.762648 3.600669 2.356396 2.843046 + 14 O 5.028963 4.205225 2.818476 2.374384 3.640405 + 15 C 5.158669 6.080716 5.946142 4.853265 3.624097 + 16 C 5.050849 6.050917 6.114594 5.222967 3.998180 + 17 C 6.315341 7.404967 7.570301 6.717488 5.471917 + 18 C 7.216223 8.222450 8.370609 7.567737 6.434801 + 19 C 6.899989 8.102676 8.348893 7.488380 6.152997 + 20 C 8.465505 9.527343 9.730441 8.934781 7.769305 + 21 H 7.102746 7.976235 8.055455 7.294609 6.297826 + 22 C 8.197725 9.424675 9.713262 8.870002 7.539766 + 23 H 6.505810 7.742959 8.005391 7.138971 5.765184 + 24 C 8.907238 10.074988 10.342041 9.521629 8.257911 + 25 H 9.230081 10.232045 10.417934 9.654311 8.559713 + 26 H 8.782585 10.055912 10.385862 9.545154 8.183066 + 27 H 9.940164 11.124806 11.417773 10.605782 9.338066 + 28 C 5.660749 6.009986 5.584762 4.711226 4.227133 + 29 C 4.440445 4.881597 4.700326 4.039623 3.449656 + 30 C 3.907302 4.006124 3.787147 3.448175 3.280977 + 31 C 4.806729 4.534228 3.964922 3.655561 3.947555 + 32 C 5.953553 5.728031 4.974425 4.380193 4.642370 + 33 C 6.296735 6.354809 5.685840 4.842676 4.741824 + 34 H 6.304718 6.811602 6.434000 5.457825 4.787343 + 35 H 3.121311 3.240378 3.350889 3.358990 3.184680 + 36 H 4.858576 4.299184 3.701478 3.734725 4.326387 + 37 H 7.300868 7.351454 6.595559 5.664100 5.581580 + 38 S 4.213650 5.106082 5.335905 4.770610 3.755658 + 39 C 7.112255 6.660778 5.738854 5.242625 5.783711 + 40 H 6.981672 6.334508 5.383058 5.117550 5.876730 + 41 H 7.943950 7.539067 6.708783 6.260224 6.718294 + 42 H 7.576042 7.131615 6.075099 5.404718 5.966381 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144607 0.000000 + 8 H 3.390340 2.485734 0.000000 + 9 H 3.859837 4.297998 2.485982 0.000000 + 10 H 1.083048 2.471570 4.288097 4.942838 0.000000 + 11 I 3.032501 5.172911 5.986461 5.231500 3.063042 + 12 C 3.856379 5.428035 4.680718 2.687013 4.723773 + 13 O 4.215102 6.068432 5.706302 3.892749 4.875635 + 14 O 4.806574 6.092023 4.851500 2.475147 5.758843 + 15 C 3.820734 5.655835 7.108746 6.896010 3.262311 + 16 C 3.887547 5.390263 6.993173 7.085925 3.252565 + 17 C 5.227547 6.487513 8.295261 8.552170 4.448188 + 18 C 6.233445 7.370718 9.060054 9.293941 5.553051 + 19 C 5.795096 6.966880 8.988860 9.377034 4.862695 + 20 C 7.504545 8.530677 10.339715 10.666837 6.745924 + 21 H 6.194185 7.325807 8.785933 8.909088 5.672659 + 22 C 7.145582 8.183467 10.277403 10.740953 6.190713 + 23 H 5.370570 6.569727 8.642304 9.053669 4.387216 + 24 C 7.907027 8.899209 10.900176 11.332547 7.024189 + 25 H 8.326700 9.294445 11.010028 11.311918 7.628732 + 26 H 7.738520 8.712605 10.899596 11.433184 6.731871 + 27 H 8.963510 9.887147 11.931263 12.410188 8.061227 + 28 C 4.781526 6.334978 6.885611 6.208068 4.874658 + 29 C 3.704045 5.031373 5.714125 5.431811 3.823337 + 30 C 3.553277 4.568393 4.716620 4.379293 4.016218 + 31 C 4.541818 5.583910 5.158489 4.236801 5.168103 + 32 C 5.459344 6.785041 6.427778 5.183868 5.994000 + 33 C 5.536686 7.085366 7.177150 6.087895 5.843139 + 34 H 5.284707 6.918782 7.730038 7.122910 5.178220 + 35 H 3.095551 3.666907 3.843469 4.008674 3.623140 + 36 H 4.874503 5.626682 4.740997 3.733288 5.644419 + 37 H 6.464910 8.111435 8.192861 6.943638 6.727298 + 38 S 3.424395 4.482243 5.911016 6.259354 3.060804 + 39 C 6.717688 7.989616 7.260086 5.679443 7.350240 + 40 H 6.780512 7.860635 6.809624 5.142226 7.533693 + 41 H 7.566569 8.757746 8.091578 6.656374 8.134622 + 42 H 7.053443 8.520027 7.804539 5.994969 7.673971 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.385159 0.000000 + 13 O 2.798848 1.256660 0.000000 + 14 O 4.587218 1.242258 2.244813 0.000000 + 15 C 2.144519 5.390474 4.897098 6.535188 0.000000 + 16 C 3.110417 5.962690 5.705505 7.013856 1.342604 + 17 C 4.472380 7.447758 7.132538 8.494727 2.405663 + 18 C 5.498688 8.235486 7.980422 9.180947 3.550601 + 19 C 5.057701 8.253136 7.839994 9.378587 2.958380 + 20 C 6.755521 9.600260 9.296813 10.558343 4.708891 + 21 H 5.504118 7.905046 7.743007 8.748267 3.822029 + 22 C 6.405636 9.618684 9.180560 10.733818 4.284135 + 23 H 4.685783 7.932076 7.479092 9.108545 2.777468 + 24 C 7.150601 10.229933 9.841769 11.273593 5.011495 + 25 H 7.588951 10.277932 10.013104 11.168031 5.618141 + 26 H 7.027757 10.308382 9.821024 11.462217 4.975910 + 27 H 8.209046 11.308554 10.902320 12.350978 6.067136 + 28 C 3.703467 4.927915 4.900053 5.566903 3.537702 + 29 C 3.547452 4.669118 4.882236 5.350135 3.425485 + 30 C 4.094808 4.155571 4.715322 4.599414 4.516802 + 31 C 4.695958 3.908930 4.566547 4.018345 5.456468 + 32 C 4.818638 4.203408 4.575951 4.287517 5.540444 + 33 C 4.340083 4.699140 4.734604 5.076478 4.667808 + 34 H 3.819258 5.648348 5.415085 6.394072 3.152674 + 35 H 4.463462 4.386614 5.098269 4.815395 4.894188 + 36 H 5.418164 3.977108 4.865193 3.797610 6.370689 + 37 H 4.866958 5.297789 5.152949 5.631067 5.135160 + 38 S 3.802709 5.728513 5.853393 6.589538 2.887793 + 39 C 5.968810 4.717031 5.118658 4.438380 6.888765 + 40 H 6.401249 4.597120 5.222117 4.069386 7.508440 + 41 H 6.824177 5.803811 6.175036 5.524266 7.511930 + 42 H 5.880442 4.600298 4.790597 4.325457 6.935580 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499205 0.000000 + 18 C 2.526272 1.399468 0.000000 + 19 C 2.512555 1.397845 2.404058 0.000000 + 20 C 3.802565 2.423642 1.389131 2.776334 0.000000 + 21 H 2.734313 2.153093 1.084786 3.389521 2.144312 + 22 C 3.796063 2.425136 2.778084 1.391534 2.404222 + 23 H 2.704358 2.146389 3.386296 1.084442 3.860730 + 24 C 4.305107 2.806459 2.412739 2.411757 1.392803 + 25 H 4.668633 3.402607 2.144173 3.861253 1.084941 + 26 H 4.658074 3.403675 3.862945 2.146525 3.390250 + 27 H 5.389765 3.891166 3.395847 3.396102 2.153332 + 28 C 3.183456 4.154735 4.185696 5.464685 5.485335 + 29 C 2.837390 3.987625 4.212857 5.260031 5.577682 + 30 C 4.044097 5.267783 5.525242 6.481604 6.873914 + 31 C 5.163149 6.390681 6.555116 7.641499 7.888446 + 32 C 5.378991 6.516479 6.561924 7.801503 7.847837 + 33 C 4.514768 5.508359 5.479381 6.797131 6.720738 + 34 H 2.807659 3.503521 3.438328 4.789606 4.668540 + 35 H 4.355454 5.568367 5.924177 6.679803 7.246208 + 36 H 6.100083 7.359646 7.555040 8.579574 8.886132 + 37 H 5.102466 5.951750 5.824869 7.201526 6.960390 + 38 S 1.808497 2.750418 3.184221 3.904044 4.502855 + 39 C 6.829251 7.946289 7.935224 9.226557 9.176217 + 40 H 7.450862 8.649769 8.711218 9.912887 9.988643 + 41 H 7.327040 8.305137 8.110328 9.635475 9.268536 + 42 H 7.067003 8.192557 8.247710 9.412400 9.474363 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862849 0.000000 + 23 H 4.285088 2.150402 0.000000 + 24 C 3.392830 1.390440 3.394114 0.000000 + 25 H 2.462582 3.389486 4.945651 2.152044 0.000000 + 26 H 4.947711 1.084929 2.471634 2.150582 4.290024 + 27 H 4.287611 2.152081 4.291674 1.084707 2.482220 + 28 C 3.465614 6.517090 5.828596 6.530758 5.855378 + 29 C 3.589545 6.407422 5.521921 6.546072 6.047616 + 30 C 4.873928 7.665244 6.641990 7.840084 7.307769 + 31 C 5.802619 8.813994 7.813997 8.927608 8.234662 + 32 C 5.753647 8.913211 8.048233 8.938504 8.120678 + 33 C 4.691889 7.835821 7.128462 7.807443 6.989355 + 34 H 2.791860 5.740770 5.253498 5.695291 5.046340 + 35 H 5.369050 7.876649 6.757764 8.129218 7.726731 + 36 H 6.806718 9.773830 8.698755 9.915441 9.226565 + 37 H 5.046876 8.151498 7.578248 8.050119 7.154825 + 38 S 2.900558 5.038310 4.174420 5.288467 5.137010 + 39 C 7.089300 10.316551 9.470929 10.298760 9.375013 + 40 H 7.878222 11.055182 10.093040 11.094161 10.217830 + 41 H 7.181420 10.631865 9.987989 10.471919 9.340358 + 42 H 7.466114 10.507782 9.610805 10.539979 9.708922 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482241 0.000000 + 28 C 7.509275 7.528564 0.000000 + 29 C 7.368247 7.581681 1.395424 0.000000 + 30 C 8.595640 8.871943 2.405953 1.391661 0.000000 + 31 C 9.765204 9.946547 2.773751 2.411412 1.391455 + 32 C 9.889790 9.928601 2.428177 2.811481 2.426166 + 33 C 8.822392 8.775147 1.386717 2.409260 2.771123 + 34 H 6.738301 6.666786 1.084835 2.154766 3.391673 + 35 H 8.754440 9.157165 3.392821 2.152334 1.085042 + 36 H 10.706786 10.935755 3.859232 3.388881 2.141233 + 37 H 9.129998 8.965249 2.137952 3.388518 3.856964 + 38 S 5.954739 6.330042 2.788423 1.782190 2.733122 + 39 C 11.294596 11.263431 3.804434 4.315399 3.809629 + 40 H 12.018673 12.080730 4.583294 4.828829 4.028596 + 41 H 11.647757 11.383977 4.176094 4.794452 4.387077 + 42 H 11.452069 11.502219 4.123302 4.828744 4.497697 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393061 0.000000 + 33 C 2.392859 1.398700 0.000000 + 34 H 3.858512 3.406651 2.144424 0.000000 + 35 H 2.146916 3.402780 3.855649 4.293657 0.000000 + 36 H 1.085628 2.148208 3.381590 4.943963 2.457263 + 37 H 3.380107 2.152037 1.085957 2.456619 4.941343 + 38 S 4.037644 4.592585 4.070716 2.946141 2.855824 + 39 C 2.526289 1.504205 2.522846 4.666540 4.672289 + 40 H 2.640897 2.157526 3.427007 5.534620 4.699201 + 41 H 3.177669 2.148394 2.893044 4.945954 5.263237 + 42 H 3.310934 2.156479 2.782768 4.844733 5.402323 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.284091 0.000000 + 38 S 4.873870 4.926202 0.000000 + 39 C 2.733912 2.723209 6.096099 0.000000 + 40 H 2.394349 3.774218 6.573279 1.091485 0.000000 + 41 H 3.395227 2.895564 6.538085 1.096369 1.766612 + 42 H 3.584908 2.659464 6.593632 1.092844 1.774963 + 41 42 + 41 H 0.000000 + 42 H 1.761126 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.683685 -2.009116 2.744763 + 2 6 0 -3.018453 -1.620534 2.767477 + 3 6 0 -3.624498 -1.151703 1.608414 + 4 6 0 -2.921139 -1.052949 0.407680 + 5 6 0 -1.576124 -1.414348 0.426720 + 6 6 0 -0.953470 -1.906339 1.565882 + 7 1 0 -1.204864 -2.390506 3.639941 + 8 1 0 -3.590112 -1.692436 3.686440 + 9 1 0 -4.667049 -0.854734 1.608323 + 10 1 0 0.088710 -2.200124 1.542543 + 11 53 0 -0.353292 -1.226875 -1.327936 + 12 6 0 -3.647534 -0.600225 -0.864703 + 13 8 0 -3.064003 -0.891621 -1.938841 + 14 8 0 -4.737770 -0.022214 -0.721541 + 15 6 0 1.733727 -0.901296 -0.957384 + 16 6 0 2.225855 -0.223436 0.091855 + 17 6 0 3.715714 -0.057740 0.113763 + 18 6 0 4.303513 1.197571 0.306628 + 19 6 0 4.549952 -1.160816 -0.089317 + 20 6 0 5.684108 1.347395 0.272063 + 21 1 0 3.673408 2.064559 0.474137 + 22 6 0 5.933221 -1.011981 -0.117258 + 23 1 0 4.106423 -2.141905 -0.218782 + 24 6 0 6.505541 0.242672 0.060563 + 25 1 0 6.120706 2.330945 0.410294 + 26 1 0 6.563716 -1.881323 -0.271500 + 27 1 0 7.583712 0.359969 0.041125 + 28 6 0 0.315938 2.283681 -0.356443 + 29 6 0 0.137191 1.553895 0.819426 + 30 6 0 -1.072425 1.644365 1.501603 + 31 6 0 -2.091053 2.455585 1.011231 + 32 6 0 -1.934989 3.175344 -0.171229 + 33 6 0 -0.714692 3.071291 -0.846808 + 34 1 0 1.249899 2.213571 -0.903862 + 35 1 0 -1.236189 1.060830 2.401594 + 36 1 0 -3.033931 2.501849 1.547354 + 37 1 0 -0.569917 3.614582 -1.775881 + 38 16 0 1.431997 0.550082 1.520883 + 39 6 0 -3.025157 4.072319 -0.690462 + 40 1 0 -3.956421 3.928822 -0.139556 + 41 1 0 -2.735946 5.124854 -0.587737 + 42 1 0 -3.214662 3.892948 -1.751698 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2581490 0.1132373 0.1021598 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.8860022346 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.8493413898 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.8439763313 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.06D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.43D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999857 0.016761 0.002056 0.000726 Ang= 1.94 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38815227. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1716. + Iteration 1 A*A^-1 deviation from orthogonality is 7.70D-15 for 1867 80. + Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3577. + Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3584 3583. + Error on total polarization charges = 0.06491 + SCF Done: E(RwB97XD) = -8316.25159234 A.U. after 17 cycles + NFock= 17 Conv=0.50D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000048263 -0.000004900 -0.000003741 + 2 6 -0.000049017 0.000005532 -0.000019420 + 3 6 -0.000052726 -0.000083177 0.000009692 + 4 6 0.000126240 0.000123867 0.000043222 + 5 6 0.000021933 0.000111389 -0.000190180 + 6 6 -0.000167152 -0.000057273 0.000362183 + 7 1 0.000004010 0.000012943 0.000001234 + 8 1 -0.000017500 0.000007490 -0.000011762 + 9 1 -0.000032425 0.000009736 -0.000007858 + 10 1 -0.000021695 -0.000004370 0.000071467 + 11 53 -0.000022743 -0.000039927 -0.000328729 + 12 6 -0.000001470 -0.000228125 -0.000163835 + 13 8 0.000008689 0.000161685 0.000145728 + 14 8 0.000056609 0.000043880 0.000016609 + 15 6 0.000120926 0.000072915 0.000155940 + 16 6 -0.000026441 -0.000160255 -0.000279284 + 17 6 -0.000027563 0.000032545 0.000100907 + 18 6 -0.000038462 0.000037553 -0.000077675 + 19 6 0.000025172 0.000006828 -0.000012048 + 20 6 0.000017135 -0.000010165 -0.000005700 + 21 1 -0.000011963 -0.000023222 0.000030016 + 22 6 -0.000038462 -0.000039255 -0.000000341 + 23 1 0.000010621 -0.000008672 -0.000010379 + 24 6 0.000012869 0.000019395 0.000002852 + 25 1 -0.000003141 -0.000006420 0.000003350 + 26 1 -0.000006390 0.000000060 -0.000006869 + 27 1 -0.000002398 -0.000003268 0.000008318 + 28 6 -0.000258336 -0.000280462 -0.000540586 + 29 6 -0.000063151 -0.000119592 -0.000066130 + 30 6 -0.000125587 -0.000318414 -0.000349513 + 31 6 -0.000001910 -0.000262126 -0.000206305 + 32 6 0.000454657 0.000917820 0.001648482 + 33 6 -0.000094191 -0.000414043 -0.000271477 + 34 1 -0.000005877 0.000114917 0.000113577 + 35 1 0.000073411 0.000032264 0.000042688 + 36 1 0.000114652 0.000290087 0.000303290 + 37 1 0.000110190 0.000346253 0.000266887 + 38 16 0.000055503 0.000119342 0.000212919 + 39 6 0.000752970 0.001248822 0.000087988 + 40 1 -0.000340732 -0.000574820 -0.000357078 + 41 1 -0.000169701 -0.000677444 -0.000288505 + 42 1 -0.000434813 -0.000399392 -0.000429934 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001648482 RMS 0.000279160 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001026636 RMS 0.000234586 + Search for a local minimum. + Step number 16 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 15 16 + DE= -5.81D-06 DEPred=-7.91D-05 R= 7.34D-02 + Trust test= 7.34D-02 RLast= 1.16D+00 DXMaxT set to 8.41D-02 + ITU= -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00009 0.00469 0.00622 0.00877 0.01655 + Eigenvalues --- 0.01702 0.01723 0.01759 0.01777 0.01806 + Eigenvalues --- 0.01840 0.01856 0.02052 0.02138 0.02220 + Eigenvalues --- 0.02302 0.02327 0.02354 0.02420 0.02487 + Eigenvalues --- 0.02550 0.02579 0.02631 0.02708 0.02776 + Eigenvalues --- 0.02832 0.02870 0.02880 0.02913 0.02955 + Eigenvalues --- 0.03208 0.03504 0.05643 0.05834 0.06049 + Eigenvalues --- 0.06383 0.09086 0.10537 0.10696 0.11139 + Eigenvalues --- 0.11162 0.11178 0.11377 0.11585 0.11773 + Eigenvalues --- 0.12115 0.12199 0.12229 0.12235 0.12465 + Eigenvalues --- 0.12556 0.12612 0.12938 0.13485 0.14081 + Eigenvalues --- 0.14489 0.14646 0.17132 0.18159 0.18362 + Eigenvalues --- 0.18750 0.18810 0.19080 0.19287 0.19407 + Eigenvalues --- 0.19505 0.19544 0.19959 0.20283 0.20650 + Eigenvalues --- 0.21339 0.21872 0.24144 0.25257 0.26276 + Eigenvalues --- 0.28138 0.28297 0.28942 0.30269 0.32387 + Eigenvalues --- 0.32870 0.33855 0.34248 0.34347 0.34711 + Eigenvalues --- 0.35828 0.36036 0.36103 0.36106 0.36153 + Eigenvalues --- 0.36165 0.36252 0.36271 0.36290 0.36347 + Eigenvalues --- 0.36462 0.36574 0.37183 0.39993 0.42148 + Eigenvalues --- 0.42289 0.42491 0.42584 0.42830 0.46476 + Eigenvalues --- 0.47357 0.47387 0.47763 0.47799 0.48027 + Eigenvalues --- 0.48322 0.51604 0.51673 0.51695 0.55067 + Eigenvalues --- 0.58616 0.76667 0.80252 1.33540 3.45426 + RFO step: Lambda=-6.56075837D-05 EMin= 8.95899906D-05 + Quartic linear search produced a step of -0.37300. + Iteration 1 RMS(Cart)= 0.02065512 RMS(Int)= 0.00021226 + Iteration 2 RMS(Cart)= 0.00024230 RMS(Int)= 0.00000547 + Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000547 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62741 0.00003 0.00004 0.00004 0.00008 2.62749 + R2 2.62770 0.00001 -0.00013 -0.00008 -0.00021 2.62749 + R3 2.04935 -0.00000 -0.00000 0.00000 -0.00000 2.04935 + R4 2.62565 -0.00006 -0.00018 -0.00002 -0.00020 2.62545 + R5 2.04968 -0.00000 -0.00001 -0.00000 -0.00001 2.04968 + R6 2.63631 0.00002 0.00022 -0.00006 0.00015 2.63646 + R7 2.04850 0.00003 -0.00001 0.00003 0.00002 2.04853 + R8 2.63211 -0.00008 -0.00011 0.00007 -0.00004 2.63207 + R9 2.89786 -0.00005 -0.00004 -0.00003 -0.00007 2.89780 + R10 2.62355 0.00026 0.00024 0.00028 0.00052 2.62407 + R11 4.05710 0.00020 -0.00035 0.00149 0.00114 4.05824 + R12 2.04667 -0.00003 -0.00017 0.00012 -0.00005 2.04661 + R13 4.05255 0.00007 0.00567 -0.00562 0.00005 4.05261 + R14 2.37474 -0.00012 0.00000 -0.00017 -0.00017 2.37457 + R15 2.34753 -0.00003 -0.00019 0.00023 0.00004 2.34757 + R16 2.53715 -0.00012 -0.00027 -0.00043 -0.00070 2.53645 + R17 2.83309 -0.00005 0.00005 -0.00006 -0.00001 2.83308 + R18 3.41756 0.00015 0.00021 0.00053 0.00075 3.41831 + R19 2.64461 -0.00003 -0.00008 0.00000 -0.00007 2.64454 + R20 2.64154 0.00001 -0.00016 0.00012 -0.00004 2.64150 + R21 2.62508 0.00000 -0.00005 0.00008 0.00003 2.62511 + R22 2.04995 0.00001 0.00005 -0.00001 0.00003 2.04998 + R23 2.62962 -0.00003 0.00003 -0.00004 -0.00002 2.62960 + R24 2.04930 0.00000 0.00002 0.00001 0.00004 2.04933 + R25 2.63202 -0.00000 0.00003 -0.00004 -0.00000 2.63201 + R26 2.05024 -0.00000 -0.00002 0.00002 0.00000 2.05024 + R27 2.62755 0.00003 -0.00000 0.00009 0.00008 2.62763 + R28 2.05022 -0.00000 -0.00002 0.00002 -0.00000 2.05022 + R29 2.04980 -0.00000 -0.00001 0.00000 -0.00001 2.04979 + R30 2.63697 0.00005 -0.00126 0.00106 -0.00020 2.63677 + R31 2.62052 -0.00011 0.00125 -0.00106 0.00019 2.62070 + R32 2.05004 -0.00005 -0.00001 -0.00008 -0.00009 2.04995 + R33 2.62986 -0.00006 0.00128 -0.00094 0.00034 2.63020 + R34 3.36785 -0.00005 0.00017 -0.00003 0.00015 3.36800 + R35 2.62947 -0.00006 -0.00136 0.00107 -0.00029 2.62918 + R36 2.05043 0.00000 -0.00001 0.00000 -0.00001 2.05042 + R37 2.63250 -0.00003 0.00136 -0.00121 0.00016 2.63266 + R38 2.05154 0.00001 0.00010 -0.00003 0.00006 2.05160 + R39 2.64316 0.00001 -0.00125 0.00094 -0.00031 2.64285 + R40 2.84254 0.00006 0.00021 0.00022 0.00043 2.84296 + R41 2.05216 0.00006 -0.00011 0.00019 0.00007 2.05223 + R42 2.06261 0.00030 0.00094 -0.00021 0.00073 2.06334 + R43 2.07184 -0.00076 -0.00071 -0.00082 -0.00153 2.07031 + R44 2.06518 0.00049 -0.00036 0.00107 0.00071 2.06588 + A1 2.09132 0.00003 0.00011 -0.00015 -0.00004 2.09128 + A2 2.10444 -0.00000 0.00007 0.00007 0.00014 2.10458 + A3 2.08743 -0.00002 -0.00018 0.00008 -0.00010 2.08733 + A4 2.09372 -0.00002 -0.00020 -0.00001 -0.00020 2.09352 + A5 2.09588 0.00003 0.00014 0.00006 0.00020 2.09608 + A6 2.09353 -0.00001 0.00006 -0.00005 0.00000 2.09353 + A7 2.11995 -0.00003 0.00012 0.00000 0.00013 2.12008 + A8 2.10831 0.00002 -0.00004 0.00018 0.00014 2.10845 + A9 2.05491 0.00000 -0.00009 -0.00017 -0.00026 2.05465 + A10 2.04511 0.00019 0.00012 0.00029 0.00042 2.04553 + A11 2.09004 -0.00002 -0.00059 -0.00024 -0.00083 2.08922 + A12 2.14762 -0.00017 0.00043 -0.00001 0.00042 2.14804 + A13 2.13679 -0.00021 -0.00030 -0.00056 -0.00086 2.13593 + A14 2.11318 -0.00061 -0.00040 0.00047 0.00007 2.11325 + A15 2.03320 0.00082 0.00071 0.00009 0.00079 2.03400 + A16 2.07867 0.00005 0.00016 0.00040 0.00056 2.07923 + A17 2.09849 -0.00009 -0.00049 0.00006 -0.00044 2.09805 + A18 2.10600 0.00004 0.00034 -0.00046 -0.00012 2.10588 + A19 2.01124 0.00103 -0.00460 0.00890 0.00430 2.01554 + A20 2.00513 0.00004 0.00060 -0.00023 0.00037 2.00550 + A21 2.04594 -0.00003 -0.00032 -0.00001 -0.00032 2.04562 + A22 2.23182 -0.00000 -0.00026 0.00023 -0.00002 2.23179 + A23 2.17536 0.00095 -0.00312 0.00489 0.00177 2.17713 + A24 2.01693 -0.00032 -0.00052 0.00061 0.00009 2.01702 + A25 2.30846 0.00066 0.00187 -0.00194 -0.00007 2.30839 + A26 1.95779 -0.00035 -0.00135 0.00133 -0.00002 1.95777 + A27 2.11595 -0.00008 -0.00061 0.00009 -0.00052 2.11543 + A28 2.09872 0.00006 0.00019 0.00018 0.00037 2.09909 + A29 2.06826 0.00002 0.00041 -0.00028 0.00013 2.06839 + A30 2.10685 -0.00001 -0.00020 0.00016 -0.00005 2.10681 + A31 2.08772 -0.00001 0.00001 -0.00009 -0.00008 2.08764 + A32 2.08855 0.00002 0.00020 -0.00006 0.00013 2.08868 + A33 2.10804 -0.00001 -0.00026 0.00017 -0.00008 2.10796 + A34 2.07965 0.00002 0.00014 0.00001 0.00014 2.07979 + A35 2.09547 -0.00001 0.00012 -0.00018 -0.00006 2.09541 + A36 2.09946 -0.00000 -0.00007 0.00005 -0.00001 2.09944 + A37 2.08811 -0.00000 0.00004 -0.00007 -0.00003 2.08808 + A38 2.09561 0.00001 0.00003 0.00002 0.00005 2.09566 + A39 2.09799 0.00000 -0.00002 0.00003 0.00001 2.09801 + A40 2.08845 -0.00000 0.00003 -0.00001 0.00002 2.08847 + A41 2.09672 0.00000 -0.00000 -0.00003 -0.00003 2.09669 + A42 2.08561 -0.00000 0.00014 -0.00014 0.00000 2.08561 + A43 2.09806 -0.00000 -0.00007 0.00005 -0.00003 2.09803 + A44 2.09950 0.00001 -0.00006 0.00009 0.00003 2.09953 + A45 2.09418 -0.00010 -0.00013 -0.00006 -0.00019 2.09399 + A46 2.09636 0.00009 0.00026 0.00011 0.00037 2.09673 + A47 2.09223 0.00002 -0.00010 -0.00001 -0.00011 2.09212 + A48 2.08335 0.00003 0.00022 -0.00036 -0.00015 2.08320 + A49 2.13314 0.00040 -0.00028 0.00152 0.00125 2.13439 + A50 2.06595 -0.00044 0.00003 -0.00126 -0.00124 2.06472 + A51 2.09607 0.00006 -0.00012 0.00036 0.00024 2.09630 + A52 2.09765 -0.00008 -0.00035 0.00010 -0.00025 2.09739 + A53 2.08905 0.00003 0.00052 -0.00045 0.00007 2.08912 + A54 2.11571 -0.00007 -0.00004 -0.00009 -0.00012 2.11559 + A55 2.07900 0.00004 0.00035 -0.00016 0.00019 2.07919 + A56 2.08801 0.00003 -0.00027 0.00025 -0.00003 2.08798 + A57 2.05928 0.00001 0.00010 -0.00022 -0.00013 2.05915 + A58 2.11754 0.00028 -0.00308 0.00340 0.00029 2.11783 + A59 2.10591 -0.00028 0.00312 -0.00290 0.00019 2.10610 + A60 2.11750 0.00008 -0.00002 0.00035 0.00034 2.11784 + A61 2.08013 -0.00000 -0.00012 0.00002 -0.00010 2.08003 + A62 2.08555 -0.00007 0.00015 -0.00037 -0.00023 2.08532 + A63 1.82225 0.00092 0.00085 -0.00046 0.00040 1.82265 + A64 1.94522 -0.00031 -0.00173 -0.00140 -0.00314 1.94208 + A65 1.92724 0.00034 0.00165 0.00301 0.00466 1.93191 + A66 1.94229 -0.00010 -0.00000 -0.00158 -0.00158 1.94071 + A67 1.87967 0.00028 -0.00160 0.00357 0.00196 1.88164 + A68 1.89716 -0.00035 -0.00177 -0.00263 -0.00441 1.89275 + A69 1.86952 0.00016 0.00353 -0.00085 0.00269 1.87221 + D1 0.01832 -0.00003 -0.00008 -0.00007 -0.00014 0.01817 + D2 -3.13418 -0.00002 -0.00019 0.00002 -0.00017 -3.13435 + D3 -3.12549 -0.00001 0.00013 -0.00024 -0.00011 -3.12560 + D4 0.00520 0.00000 0.00002 -0.00016 -0.00013 0.00507 + D5 -0.00009 0.00001 0.00018 0.00010 0.00027 0.00018 + D6 3.13355 0.00003 0.00040 -0.00038 0.00002 3.13358 + D7 -3.13949 -0.00000 -0.00003 0.00027 0.00024 -3.13926 + D8 -0.00585 0.00001 0.00019 -0.00021 -0.00001 -0.00586 + D9 -0.00492 -0.00000 -0.00035 0.00026 -0.00009 -0.00501 + D10 3.13058 0.00002 -0.00042 0.00055 0.00012 3.13070 + D11 -3.13562 -0.00002 -0.00024 0.00017 -0.00007 -3.13569 + D12 -0.00013 0.00001 -0.00031 0.00046 0.00015 0.00002 + D13 -0.02588 0.00005 0.00065 -0.00047 0.00018 -0.02570 + D14 3.08570 0.00003 -0.00060 0.00106 0.00046 3.08615 + D15 3.12163 0.00003 0.00072 -0.00075 -0.00004 3.12160 + D16 -0.04998 0.00001 -0.00053 0.00078 0.00025 -0.04973 + D17 0.04506 -0.00008 -0.00056 0.00049 -0.00007 0.04500 + D18 -3.09296 -0.00011 -0.00078 -0.00057 -0.00135 -3.09431 + D19 -3.06544 -0.00006 0.00075 -0.00109 -0.00034 -3.06578 + D20 0.07973 -0.00009 0.00053 -0.00215 -0.00162 0.07810 + D21 -2.80958 -0.00019 -0.00651 0.00640 -0.00011 -2.80969 + D22 0.30782 0.00007 -0.00570 0.00646 0.00076 0.30858 + D23 0.30016 -0.00020 -0.00784 0.00803 0.00018 0.30034 + D24 -2.86563 0.00006 -0.00703 0.00809 0.00106 -2.86458 + D25 -0.03268 0.00005 0.00015 -0.00031 -0.00016 -0.03284 + D26 3.11689 0.00003 -0.00007 0.00016 0.00009 3.11699 + D27 3.10550 0.00007 0.00036 0.00071 0.00107 3.10657 + D28 -0.02812 0.00006 0.00014 0.00118 0.00132 -0.02679 + D29 2.64910 0.00012 0.01254 -0.01611 -0.00357 2.64553 + D30 -0.48913 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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.254378 -3.076330 2.179600 + 2 6 0 -2.614947 -2.851616 2.357342 + 3 6 0 -3.338720 -2.172928 1.384839 + 4 6 0 -2.730303 -1.698977 0.222234 + 5 6 0 -1.359349 -1.906873 0.090927 + 6 6 0 -0.618460 -2.601402 1.037988 + 7 1 0 -0.682544 -3.617820 2.925163 + 8 1 0 -3.114138 -3.214261 3.249387 + 9 1 0 -4.401986 -1.998924 1.504493 + 10 1 0 0.442545 -2.766411 0.896660 + 11 53 0 -0.281387 -1.153559 -1.606832 + 12 6 0 -3.580908 -1.019666 -0.857798 + 13 8 0 -3.048048 -0.965066 -1.994480 + 14 8 0 -4.707381 -0.616528 -0.523431 + 15 6 0 1.785869 -0.700348 -1.260232 + 16 6 0 2.287797 -0.261344 -0.095356 + 17 6 0 3.750736 0.066283 -0.103680 + 18 6 0 4.222029 1.291903 0.380198 + 19 6 0 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4.198984 4.583098 4.278874 5.546941 + 33 C 4.346028 4.686351 4.731109 5.059107 4.673371 + 34 H 3.818860 5.635816 5.405410 6.378892 3.154941 + 35 H 4.475903 4.413657 5.124166 4.845292 4.898818 + 36 H 5.435036 4.001713 4.895382 3.825413 6.379175 + 37 H 4.873015 5.279395 5.144525 5.605967 5.142011 + 38 S 3.805482 5.737545 5.860744 6.599352 2.887793 + 39 C 5.965772 4.689114 5.104354 4.402723 6.888666 + 40 H 6.367974 4.530928 5.168392 3.994226 7.487901 + 41 H 6.839624 5.777215 6.168820 5.482358 7.536157 + 42 H 5.875763 4.584285 4.784095 4.306001 6.925541 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499199 0.000000 + 18 C 2.525862 1.399428 0.000000 + 19 C 2.512797 1.397823 2.404099 0.000000 + 20 C 3.802268 2.423588 1.389146 2.776393 0.000000 + 21 H 2.733599 2.153023 1.084803 3.389523 2.144421 + 22 C 3.796164 2.425051 2.778095 1.391525 2.404259 + 23 H 2.704932 2.146473 3.386387 1.084461 3.860810 + 24 C 4.305005 2.806378 2.412739 2.411797 1.392800 + 25 H 4.668224 3.402549 2.144167 3.861313 1.084942 + 26 H 4.658300 3.403614 3.862958 2.146529 3.390270 + 27 H 5.389660 3.891081 3.395838 3.396141 2.153310 + 28 C 3.185034 4.153604 4.180448 5.464709 5.479321 + 29 C 2.838199 3.986453 4.209028 5.259779 5.573472 + 30 C 4.046157 5.267243 5.521000 6.482544 6.868936 + 31 C 5.166174 6.390308 6.549488 7.643162 7.881516 + 32 C 5.382058 6.516048 6.555726 7.803123 7.840084 + 33 C 4.517592 5.507792 5.473159 6.798350 6.713077 + 34 H 2.809593 3.502731 3.433256 4.789730 4.662685 + 35 H 4.357320 5.567930 5.920543 6.680845 7.241959 + 36 H 6.103855 7.359661 7.549137 8.582040 8.878653 + 37 H 5.106015 5.951525 5.817970 7.203368 6.951528 + 38 S 1.808893 2.750738 3.184982 3.904004 4.503483 + 39 C 6.829564 7.945399 7.931716 9.226453 9.171837 + 40 H 7.439012 8.641227 8.707417 9.902040 9.986135 + 41 H 7.349863 8.329637 8.133787 9.660995 9.292396 + 42 H 7.055057 8.175156 8.223061 9.397056 9.446717 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862879 0.000000 + 23 H 4.285128 2.150372 0.000000 + 24 C 3.392900 1.390483 3.394150 0.000000 + 25 H 2.462700 3.389545 4.945732 2.152072 0.000000 + 26 H 4.947742 1.084929 2.471596 2.150601 4.290068 + 27 H 4.287689 2.152134 4.291703 1.084704 2.482234 + 28 C 3.457992 6.515380 5.830849 6.526520 5.847520 + 29 C 3.584074 6.406036 5.523354 6.543028 6.042266 + 30 C 4.867416 7.664601 6.645411 7.836890 7.300887 + 31 C 5.793966 8.813383 7.819077 8.923236 8.224789 + 32 C 5.744259 8.912326 8.053390 8.933514 8.109626 + 33 C 4.682533 7.834618 7.132880 7.802411 6.978636 + 34 H 2.784533 5.739109 5.255651 5.691168 5.038762 + 35 H 5.363388 7.876330 6.761163 8.126592 7.720782 + 36 H 6.797469 9.773724 8.705225 9.910921 9.215608 + 37 H 5.036502 8.150444 7.583788 8.044399 7.142113 + 38 S 2.901431 5.038331 4.174301 5.288778 5.137741 + 39 C 7.084551 10.315226 9.472456 10.295532 9.369071 + 40 H 7.877274 11.046173 10.079260 11.088904 10.218501 + 41 H 7.203230 10.657854 10.013549 10.497150 9.362971 + 42 H 7.438854 10.488422 9.600532 10.515091 9.677215 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482275 0.000000 + 28 C 7.508345 7.523722 0.000000 + 29 C 7.367459 7.578277 1.395318 0.000000 + 30 C 8.595958 8.868150 2.405915 1.391841 0.000000 + 31 C 9.765945 9.941201 2.773909 2.411598 1.391300 + 32 C 9.890288 9.922495 2.428349 2.811607 2.426020 + 33 C 8.822395 8.769097 1.386817 2.409122 2.770758 + 34 H 6.737314 6.662085 1.084786 2.154857 3.391794 + 35 H 8.755076 9.154022 3.392709 2.152336 1.085036 + 36 H 10.708321 10.930068 3.859451 3.389166 2.141239 + 37 H 9.130364 8.958214 2.138011 3.388422 3.856665 + 38 S 5.954666 6.330334 2.789343 1.782267 2.732350 + 39 C 11.293865 11.259604 3.805078 4.315993 3.809922 + 40 H 12.008230 12.076424 4.578820 4.825496 4.027281 + 41 H 11.674306 11.409265 4.200650 4.808207 4.386540 + 42 H 11.434304 11.475420 4.107487 4.820540 4.498879 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393146 0.000000 + 33 C 2.392693 1.398534 0.000000 + 34 H 3.858640 3.406650 2.144406 0.000000 + 35 H 2.146813 3.402711 3.855327 4.293767 0.000000 + 36 H 1.085662 2.148295 3.381480 4.944171 2.457369 + 37 H 3.379949 2.151778 1.085995 2.456513 4.941121 + 38 S 4.037042 4.592666 4.071302 2.948075 2.854168 + 39 C 2.526769 1.504432 2.523041 4.666857 4.672485 + 40 H 2.641895 2.155794 3.422323 5.529013 4.698543 + 41 H 3.167859 2.151332 2.917758 4.976336 5.256807 + 42 H 3.318704 2.155840 2.766153 4.824079 5.407434 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283977 0.000000 + 38 S 4.873021 4.927155 0.000000 + 39 C 2.734075 2.722895 6.096868 0.000000 + 40 H 2.398972 3.768486 6.569973 1.091873 0.000000 + 41 H 3.369656 2.928966 6.553143 1.095561 1.767537 + 42 H 3.602548 2.634780 6.584876 1.093219 1.772770 + 41 42 + 41 H 0.000000 + 42 H 1.762525 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.711567 -1.955076 2.769388 + 2 6 0 -3.044998 -1.561165 2.775109 + 3 6 0 -3.640283 -1.110977 1.603277 + 4 6 0 -2.927456 -1.036286 0.406300 + 5 6 0 -1.584037 -1.402300 0.441431 + 6 6 0 -0.972339 -1.876290 1.594414 + 7 1 0 -1.240756 -2.322086 3.674766 + 8 1 0 -3.623943 -1.614417 3.690770 + 9 1 0 -4.681603 -0.809985 1.589701 + 10 1 0 0.068788 -2.174438 1.584588 + 11 53 0 -0.348125 -1.252794 -1.308437 + 12 6 0 -3.643414 -0.603030 -0.878673 + 13 8 0 -3.054148 -0.915080 -1.943735 + 14 8 0 -4.731850 -0.017642 -0.752612 + 15 6 0 1.738160 -0.921230 -0.938898 + 16 6 0 2.230253 -0.228132 0.099876 + 17 6 0 3.719543 -0.056807 0.116057 + 18 6 0 4.302533 1.203862 0.287039 + 19 6 0 4.557723 -1.159599 -0.071598 + 20 6 0 5.682423 1.358764 0.246610 + 21 1 0 3.669149 2.070726 0.442509 + 22 6 0 5.940282 -1.005564 -0.105420 + 23 1 0 4.117978 -2.144442 -0.184568 + 24 6 0 6.507877 0.254148 0.050801 + 25 1 0 6.115261 2.346189 0.368018 + 26 1 0 6.573998 -1.874639 -0.247489 + 27 1 0 7.585500 0.375544 0.026787 + 28 6 0 0.316039 2.272176 -0.378334 + 29 6 0 0.140792 1.557674 0.807283 + 30 6 0 -1.065610 1.660156 1.493804 + 31 6 0 -2.084479 2.467425 0.997879 + 32 6 0 -1.932690 3.170292 -0.195349 + 33 6 0 -0.715201 3.055854 -0.873967 + 34 1 0 1.248279 2.195426 -0.927697 + 35 1 0 -1.225822 1.090024 2.402971 + 36 1 0 -3.023897 2.525011 1.539025 + 37 1 0 -0.572394 3.589241 -1.809109 + 38 16 0 1.436627 0.562948 1.519891 + 39 6 0 -3.032536 4.043881 -0.734326 + 40 1 0 -3.973094 3.866002 -0.209069 + 41 1 0 -2.778273 5.103039 -0.616902 + 42 1 0 -3.192704 3.864872 -1.800830 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2587529 0.1131058 0.1020832 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.4495601611 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.4128709808 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.4075156958 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.07D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.43D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999979 0.006432 0.000800 0.000188 Ang= 0.74 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38901603. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1512. + Iteration 1 A*A^-1 deviation from orthogonality is 4.96D-15 for 1922 320. + Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3590. + Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3601 3505. + Error on total polarization charges = 0.06490 + SCF Done: E(RwB97XD) = -8316.25167489 A.U. after 14 cycles + NFock= 14 Conv=0.63D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.36 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000016512 0.000004111 -0.000016848 + 2 6 -0.000027528 -0.000009851 -0.000013433 + 3 6 -0.000024918 -0.000063550 0.000022392 + 4 6 0.000083088 0.000140525 -0.000009472 + 5 6 0.000047693 -0.000073661 -0.000072785 + 6 6 -0.000104819 0.000021674 0.000213484 + 7 1 0.000000216 0.000009818 0.000003462 + 8 1 -0.000013523 0.000004809 -0.000003692 + 9 1 -0.000009743 -0.000007378 -0.000003229 + 10 1 -0.000030803 -0.000005931 0.000084521 + 11 53 0.000075678 -0.000000788 -0.000180879 + 12 6 0.000018254 -0.000116263 -0.000131939 + 13 8 0.000019038 0.000080679 0.000075574 + 14 8 0.000003189 0.000050386 0.000004000 + 15 6 -0.000069810 0.000076970 -0.000000065 + 16 6 -0.000017697 0.000000024 0.000035960 + 17 6 -0.000003678 -0.000044423 0.000043428 + 18 6 -0.000016702 0.000026635 -0.000014863 + 19 6 0.000015420 0.000008458 -0.000019786 + 20 6 0.000000407 -0.000004361 -0.000002471 + 21 1 -0.000003945 -0.000011759 0.000007742 + 22 6 -0.000010513 -0.000013964 0.000000164 + 23 1 0.000009297 -0.000003611 -0.000003488 + 24 6 0.000000513 -0.000004187 -0.000002100 + 25 1 -0.000002833 -0.000007077 0.000002614 + 26 1 -0.000003644 -0.000003605 0.000003733 + 27 1 -0.000001496 -0.000005073 0.000004271 + 28 6 -0.000089278 -0.000118920 -0.000236747 + 29 6 -0.000090836 -0.000102339 0.000070737 + 30 6 -0.000007166 -0.000051119 -0.000076101 + 31 6 0.000013525 -0.000094939 -0.000066631 + 32 6 0.000149716 0.000338814 0.000585787 + 33 6 -0.000011482 -0.000170238 -0.000131331 + 34 1 0.000007878 0.000034616 0.000038834 + 35 1 0.000047808 0.000028830 0.000016328 + 36 1 0.000048113 0.000098521 0.000101337 + 37 1 0.000037855 0.000125441 0.000091255 + 38 16 0.000003206 0.000044693 -0.000124052 + 39 6 0.000229882 0.000400260 0.000101931 + 40 1 -0.000164418 -0.000162444 -0.000132940 + 41 1 -0.000018415 -0.000232991 -0.000115431 + 42 1 -0.000104039 -0.000186794 -0.000149270 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000585787 RMS 0.000104218 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000930077 RMS 0.000169831 + Search for a local minimum. + Step number 17 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 + DE= -8.25D-05 DEPred=-5.79D-05 R= 1.43D+00 + TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.4142D-01 3.5245D-01 + Trust test= 1.43D+00 RLast= 1.17D-01 DXMaxT set to 1.41D-01 + ITU= 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00012 0.00442 0.00603 0.00870 0.01654 + Eigenvalues --- 0.01682 0.01704 0.01739 0.01760 0.01806 + Eigenvalues --- 0.01830 0.01842 0.01866 0.02082 0.02138 + Eigenvalues --- 0.02297 0.02307 0.02357 0.02420 0.02487 + Eigenvalues --- 0.02549 0.02577 0.02614 0.02671 0.02709 + Eigenvalues --- 0.02791 0.02870 0.02881 0.02910 0.02953 + Eigenvalues --- 0.02956 0.03544 0.05323 0.05655 0.06171 + Eigenvalues --- 0.06351 0.09085 0.10536 0.10696 0.11100 + Eigenvalues --- 0.11162 0.11179 0.11371 0.11584 0.11735 + Eigenvalues --- 0.11956 0.12192 0.12210 0.12235 0.12260 + Eigenvalues --- 0.12473 0.12583 0.12623 0.13347 0.14059 + Eigenvalues --- 0.14458 0.14541 0.17127 0.17972 0.18372 + Eigenvalues --- 0.18726 0.18790 0.18994 0.19281 0.19383 + Eigenvalues --- 0.19473 0.19538 0.19950 0.20239 0.20293 + Eigenvalues --- 0.20930 0.21880 0.24112 0.25252 0.26128 + Eigenvalues --- 0.28138 0.28282 0.28902 0.30277 0.32371 + Eigenvalues --- 0.32906 0.33629 0.34230 0.34354 0.34688 + Eigenvalues --- 0.35829 0.36036 0.36092 0.36106 0.36154 + Eigenvalues --- 0.36163 0.36251 0.36271 0.36289 0.36347 + Eigenvalues --- 0.36462 0.36571 0.37185 0.39954 0.42146 + Eigenvalues --- 0.42287 0.42491 0.42571 0.42855 0.46221 + Eigenvalues --- 0.47354 0.47392 0.47756 0.47797 0.48026 + Eigenvalues --- 0.48317 0.51586 0.51652 0.51694 0.55067 + Eigenvalues --- 0.58623 0.75504 0.79815 1.33543 3.44410 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 + RFO step: Lambda=-1.28717775D-04. + DidBck=T Rises=F RFO-DIIS coefs: -2.00000 3.00000 + Iteration 1 RMS(Cart)= 0.10441360 RMS(Int)= 0.01071845 + Iteration 2 RMS(Cart)= 0.01431798 RMS(Int)= 0.00039885 + Iteration 3 RMS(Cart)= 0.00044651 RMS(Int)= 0.00001518 + Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001518 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62749 0.00002 -0.00024 0.00036 0.00012 2.62761 + R2 2.62749 0.00001 0.00063 -0.00116 -0.00053 2.62695 + R3 2.04935 -0.00000 0.00001 -0.00000 0.00000 2.04935 + R4 2.62545 -0.00004 0.00060 -0.00101 -0.00041 2.62504 + R5 2.04968 0.00000 0.00003 -0.00004 -0.00001 2.04966 + R6 2.63646 0.00003 -0.00046 0.00074 0.00028 2.63674 + R7 2.04853 0.00001 -0.00007 0.00011 0.00004 2.04857 + R8 2.63207 -0.00007 0.00013 0.00016 0.00028 2.63235 + R9 2.89780 0.00002 0.00020 -0.00010 0.00009 2.89789 + R10 2.62407 0.00014 -0.00157 0.00295 0.00138 2.62546 + R11 4.05824 0.00012 -0.00342 0.00881 0.00539 4.06363 + R12 2.04661 -0.00004 0.00016 -0.00019 -0.00003 2.04658 + R13 4.05261 -0.00007 -0.00016 -0.01115 -0.01130 4.04130 + R14 2.37457 -0.00006 0.00051 -0.00109 -0.00058 2.37399 + R15 2.34757 0.00001 -0.00013 0.00062 0.00048 2.34806 + R16 2.53645 -0.00001 0.00210 -0.00413 -0.00203 2.53443 + R17 2.83308 -0.00003 0.00003 -0.00007 -0.00004 2.83304 + R18 3.41831 -0.00003 -0.00224 0.00277 0.00053 3.41884 + R19 2.64454 -0.00000 0.00022 -0.00028 -0.00006 2.64448 + R20 2.64150 0.00001 0.00013 -0.00004 0.00009 2.64159 + R21 2.62511 -0.00001 -0.00008 0.00023 0.00015 2.62525 + R22 2.04998 -0.00000 -0.00010 0.00014 0.00004 2.05002 + R23 2.62960 -0.00002 0.00005 -0.00013 -0.00008 2.62952 + R24 2.04933 -0.00000 -0.00011 0.00017 0.00006 2.04940 + R25 2.63201 0.00000 0.00001 -0.00009 -0.00007 2.63194 + R26 2.05024 -0.00000 -0.00001 0.00003 0.00002 2.05026 + R27 2.62763 0.00000 -0.00024 0.00050 0.00026 2.62789 + R28 2.05022 -0.00000 0.00000 0.00001 0.00001 2.05023 + R29 2.04979 -0.00000 0.00002 -0.00003 -0.00001 2.04978 + R30 2.63677 0.00000 0.00060 0.00133 0.00193 2.63870 + R31 2.62070 -0.00005 -0.00056 -0.00148 -0.00204 2.61866 + R32 2.04995 -0.00001 0.00027 -0.00049 -0.00021 2.04974 + R33 2.63020 -0.00007 -0.00102 -0.00071 -0.00173 2.62847 + R34 3.36800 -0.00011 -0.00044 0.00018 -0.00025 3.36774 + R35 2.62918 -0.00007 0.00088 0.00097 0.00184 2.63102 + R36 2.05042 -0.00001 0.00004 -0.00014 -0.00010 2.05032 + R37 2.63266 -0.00004 -0.00048 -0.00188 -0.00236 2.63030 + R38 2.05160 -0.00000 -0.00019 0.00012 -0.00008 2.05153 + R39 2.64285 0.00005 0.00094 0.00083 0.00177 2.64461 + R40 2.84296 -0.00001 -0.00128 0.00185 0.00057 2.84353 + R41 2.05223 0.00003 -0.00022 0.00066 0.00044 2.05267 + R42 2.06334 0.00014 -0.00220 0.00221 0.00001 2.06335 + R43 2.07031 -0.00026 0.00458 -0.00699 -0.00241 2.06790 + R44 2.06588 0.00015 -0.00212 0.00457 0.00244 2.06833 + A1 2.09128 0.00003 0.00011 -0.00037 -0.00026 2.09102 + A2 2.10458 -0.00001 -0.00041 0.00079 0.00038 2.10496 + A3 2.08733 -0.00002 0.00030 -0.00042 -0.00012 2.08721 + A4 2.09352 -0.00001 0.00061 -0.00105 -0.00044 2.09308 + A5 2.09608 0.00002 -0.00060 0.00117 0.00057 2.09665 + A6 2.09353 -0.00000 -0.00001 -0.00011 -0.00012 2.09341 + A7 2.12008 -0.00002 -0.00038 0.00080 0.00043 2.12050 + A8 2.10845 0.00001 -0.00041 0.00069 0.00027 2.10872 + A9 2.05465 0.00002 0.00078 -0.00148 -0.00070 2.05395 + A10 2.04553 0.00010 -0.00125 0.00227 0.00101 2.04654 + A11 2.08922 0.00008 0.00248 -0.00428 -0.00181 2.08741 + A12 2.14804 -0.00018 -0.00125 0.00213 0.00089 2.14892 + A13 2.13593 -0.00008 0.00258 -0.00497 -0.00239 2.13354 + A14 2.11325 -0.00062 -0.00021 0.00018 -0.00003 2.11322 + A15 2.03400 0.00071 -0.00238 0.00480 0.00242 2.03642 + A16 2.07923 -0.00000 -0.00167 0.00339 0.00171 2.08094 + A17 2.09805 -0.00007 0.00131 -0.00252 -0.00121 2.09685 + A18 2.10588 0.00008 0.00037 -0.00088 -0.00051 2.10536 + A19 2.01554 0.00093 -0.01290 0.03807 0.02517 2.04071 + A20 2.00550 -0.00002 -0.00111 0.00098 -0.00012 2.00537 + A21 2.04562 0.00002 0.00097 -0.00139 -0.00042 2.04520 + A22 2.23179 -0.00000 0.00007 0.00049 0.00057 2.23236 + A23 2.17713 0.00092 -0.00530 0.01800 0.01270 2.18983 + A24 2.01702 -0.00032 -0.00026 0.00180 0.00154 2.01856 + A25 2.30839 0.00064 0.00021 -0.00389 -0.00368 2.30472 + A26 1.95777 -0.00032 0.00006 0.00208 0.00214 1.95991 + A27 2.11543 -0.00006 0.00157 -0.00256 -0.00099 2.11444 + A28 2.09909 0.00005 -0.00111 0.00222 0.00111 2.10020 + A29 2.06839 0.00001 -0.00040 0.00025 -0.00015 2.06824 + A30 2.10681 -0.00001 0.00014 0.00001 0.00015 2.10696 + A31 2.08764 -0.00001 0.00024 -0.00048 -0.00024 2.08740 + A32 2.08868 0.00001 -0.00040 0.00050 0.00010 2.08878 + A33 2.10796 -0.00001 0.00025 -0.00018 0.00006 2.10802 + A34 2.07979 0.00001 -0.00043 0.00075 0.00032 2.08011 + A35 2.09541 -0.00001 0.00018 -0.00056 -0.00038 2.09503 + A36 2.09944 -0.00000 0.00004 -0.00003 0.00002 2.09946 + A37 2.08808 -0.00000 0.00010 -0.00028 -0.00019 2.08789 + A38 2.09566 0.00000 -0.00014 0.00031 0.00017 2.09583 + A39 2.09801 -0.00000 -0.00004 0.00014 0.00010 2.09810 + A40 2.08847 -0.00000 -0.00006 0.00010 0.00004 2.08850 + A41 2.09669 0.00000 0.00010 -0.00023 -0.00013 2.09656 + A42 2.08561 0.00000 -0.00001 -0.00015 -0.00016 2.08545 + A43 2.09803 -0.00000 0.00009 -0.00007 0.00001 2.09804 + A44 2.09953 -0.00000 -0.00008 0.00023 0.00015 2.09968 + A45 2.09399 -0.00009 0.00057 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9.112561 11.052746 11.390491 7.193439 + 25 H 8.408409 9.431060 11.085370 11.305828 7.743092 + 26 H 7.922746 8.989981 11.120258 11.551342 6.944802 + 27 H 9.106339 10.114055 12.094117 12.470155 8.236465 + 28 C 4.706696 6.246442 6.767874 6.083166 4.824156 + 29 C 3.653816 4.957230 5.652065 5.398060 3.772913 + 30 C 3.492588 4.436210 4.625504 4.386594 3.943826 + 31 C 4.449237 5.399692 4.969647 4.154847 5.082146 + 32 C 5.346210 6.601606 6.199850 4.995832 5.907001 + 33 C 5.432937 6.944523 6.987247 5.896185 5.772425 + 34 H 5.226490 6.866697 7.635591 6.993937 5.150599 + 35 H 3.073446 3.544071 3.825461 4.131153 3.558305 + 36 H 4.787341 5.413801 4.525864 3.692541 5.555107 + 37 H 6.358369 7.972378 7.984917 6.711223 6.662564 + 38 S 3.455955 4.518842 5.966839 6.313157 3.072639 + 39 C 6.568024 7.763692 6.961262 5.400186 7.234851 + 40 H 6.694493 7.649960 6.540195 4.976576 7.465960 + 41 H 7.468513 8.638252 7.922675 6.465382 8.060622 + 42 H 6.752823 8.136426 7.290849 5.443726 7.439541 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.388948 0.000000 + 13 O 2.811879 1.256264 0.000000 + 14 O 4.585780 1.242538 2.245006 0.000000 + 15 C 2.138565 5.379257 4.888946 6.508867 0.000000 + 16 C 3.114588 5.969679 5.715625 7.004302 1.341161 + 17 C 4.471462 7.443160 7.126026 8.468686 2.405669 + 18 C 5.491740 8.198120 7.950788 9.113381 3.548979 + 19 C 5.059762 8.271923 7.844104 9.380174 2.960565 + 20 C 6.747389 9.559415 9.259716 10.484194 4.708326 + 21 H 5.494885 7.847061 7.704249 8.655789 3.819000 + 22 C 6.404461 9.626052 9.172208 10.720122 4.286115 + 23 H 4.693932 7.979275 7.503733 9.145130 2.781447 + 24 C 7.145143 10.210207 9.814908 11.225229 5.012472 + 25 H 7.578241 10.218609 9.963745 11.069592 5.616978 + 26 H 7.028495 10.330032 9.819932 11.466037 4.978727 + 27 H 8.202741 11.285023 10.870462 12.296726 6.068347 + 28 C 3.700408 4.833901 4.859683 5.437361 3.527857 + 29 C 3.579718 4.674159 4.924334 5.332992 3.431999 + 30 C 4.180237 4.254836 4.850524 4.680739 4.549771 + 31 C 4.794026 3.991389 4.713311 4.073114 5.497199 + 32 C 4.884833 4.160488 4.631212 4.188151 5.568529 + 33 C 4.361325 4.579765 4.699237 4.902379 4.674411 + 34 H 3.775509 5.516590 5.321138 6.227509 3.116832 + 35 H 4.568235 4.568086 5.287927 4.994567 4.937003 + 36 H 5.541588 4.140734 5.078240 3.957332 6.423785 + 37 H 4.870387 5.123708 5.063942 5.389384 5.135991 + 38 S 3.816230 5.766603 5.897925 6.616905 2.884811 + 39 C 6.001393 4.601420 5.114734 4.246137 6.897915 + 40 H 6.550131 4.692436 5.428027 4.115798 7.581404 + 41 H 6.792383 5.658749 6.086274 5.318694 7.463111 + 42 H 5.814833 4.223826 4.578364 3.820770 6.915075 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499178 0.000000 + 18 C 2.525115 1.399398 0.000000 + 19 C 2.513613 1.397868 2.404005 0.000000 + 20 C 3.801898 2.423733 1.389225 2.776408 0.000000 + 21 H 2.732187 2.152866 1.084822 3.389392 2.144568 + 22 C 3.796689 2.425098 2.777993 1.391481 2.404232 + 23 H 2.706626 2.146738 3.386476 1.084495 3.860861 + 24 C 4.305216 2.806620 2.412789 2.411944 1.392763 + 25 H 4.667493 3.402595 2.144133 3.861339 1.084952 + 26 H 4.659081 3.403675 3.862864 2.146518 3.390217 + 27 H 5.389868 3.891317 3.395891 3.396304 2.153279 + 28 C 3.176428 4.137690 4.160092 5.448285 5.456260 + 29 C 2.839048 3.977785 4.187739 5.256559 5.550687 + 30 C 4.058569 5.262765 5.490719 6.490052 6.834292 + 31 C 5.180532 6.384809 6.514542 7.649875 7.839142 + 32 C 5.389794 6.505993 6.522491 7.800331 7.798869 + 33 C 4.514975 5.492181 5.445107 6.784099 6.678982 + 34 H 2.788633 3.481922 3.424269 4.761487 4.651978 + 35 H 4.375809 5.569244 5.891951 6.698187 7.209133 + 36 H 6.123017 7.356565 7.510711 8.594785 8.831058 + 37 H 5.100446 5.933953 5.792522 7.183358 6.918896 + 38 S 1.809172 2.752910 3.184883 3.908711 4.504333 + 39 C 6.830665 7.930683 7.897471 9.216652 9.128670 + 40 H 7.480772 8.644653 8.653257 9.928059 9.912635 + 41 H 7.303173 8.256294 8.043794 9.581718 9.184100 + 42 H 7.054467 8.196412 8.267001 9.412774 9.502001 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862795 0.000000 + 23 H 4.285209 2.150128 0.000000 + 24 C 3.392991 1.390620 3.394175 0.000000 + 25 H 2.462713 3.389636 4.945792 2.152148 0.000000 + 26 H 4.947665 1.084936 2.471247 2.150649 4.290160 + 27 H 4.287797 2.152341 4.291692 1.084698 2.482367 + 28 C 3.438572 6.495168 5.818383 6.503628 5.823315 + 29 C 3.554928 6.397483 5.528531 6.526332 6.013864 + 30 C 4.820950 7.661667 6.669975 7.815809 7.252598 + 31 C 5.742253 8.807221 7.845266 8.895634 8.165546 + 32 C 5.699957 8.897982 8.065715 8.902413 8.055032 + 33 C 4.651309 7.812519 7.126970 7.771844 6.938315 + 34 H 2.790959 5.712116 5.224030 5.671548 5.035382 + 35 H 5.315440 7.882331 6.799065 8.110729 7.671673 + 36 H 6.738967 9.771316 8.741996 9.881778 9.146812 + 37 H 5.013071 8.122960 7.569475 8.011494 7.105778 + 38 S 2.897852 5.042766 4.180509 5.291725 5.137063 + 39 C 7.042973 10.294319 9.475961 10.259815 9.313877 + 40 H 7.793706 11.045702 10.143353 11.043788 10.108327 + 41 H 7.118230 10.560315 9.947210 10.386592 9.245301 + 42 H 7.490410 10.517705 9.600962 10.562320 9.746130 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482424 0.000000 + 28 C 7.488482 7.499618 0.000000 + 29 C 7.361974 7.559969 1.396338 0.000000 + 30 C 8.600040 8.843206 2.405540 1.390927 0.000000 + 31 C 9.767503 9.908113 2.774289 2.412289 1.392275 + 32 C 9.881048 9.886208 2.428990 2.812233 2.425568 + 33 C 8.802014 8.735232 1.385738 2.408714 2.769379 + 34 H 6.707198 6.643180 1.084674 2.156003 3.391502 + 35 H 8.770259 9.133976 3.392556 2.151400 1.084982 + 36 H 10.715989 10.894091 3.859818 3.389444 2.142007 + 37 H 9.102683 8.921886 2.137187 3.388510 3.855553 + 38 S 5.959974 6.333220 2.793669 1.782133 2.727914 + 39 C 11.276857 11.218353 3.802385 4.316660 3.813145 + 40 H 12.023085 12.017956 4.582109 4.827342 4.025654 + 41 H 11.575432 11.289015 4.147851 4.826663 4.466466 + 42 H 11.459155 11.529645 4.146964 4.801679 4.431445 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.391897 0.000000 + 33 C 2.391987 1.399468 0.000000 + 34 H 3.858923 3.407161 2.143405 0.000000 + 35 H 2.147197 3.401811 3.853953 4.293893 0.000000 + 36 H 1.085622 2.147433 3.381245 4.944466 2.457502 + 37 H 3.379013 2.152165 1.086226 2.455512 4.940059 + 38 S 4.034875 4.592746 4.072924 2.955715 2.847240 + 39 C 2.531014 1.504731 2.519406 4.662358 4.676359 + 40 H 2.635901 2.154080 3.426353 5.533771 4.696417 + 41 H 3.265152 2.156273 2.828505 4.887318 5.366883 + 42 H 3.240918 2.153182 2.839357 4.891680 5.313098 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283506 0.000000 + 38 S 4.869079 4.930533 0.000000 + 39 C 2.741688 2.715242 6.097449 0.000000 + 40 H 2.389309 3.774165 6.568870 1.091878 0.000000 + 41 H 3.520707 2.750815 6.576747 1.094285 1.771859 + 42 H 3.485082 2.783484 6.564091 1.094512 1.768902 + 41 42 + 41 H 0.000000 + 42 H 1.762414 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.857491 -1.653877 2.890416 + 2 6 0 -3.179371 -1.231859 2.801244 + 3 6 0 -3.715261 -0.888083 1.566633 + 4 6 0 -2.954505 -0.951189 0.398672 + 5 6 0 -1.623691 -1.342970 0.524509 + 6 6 0 -1.071532 -1.710713 1.745217 + 7 1 0 -1.431799 -1.937584 3.846643 + 8 1 0 -3.795451 -1.179487 3.692386 + 9 1 0 -4.746263 -0.564696 1.479263 + 10 1 0 -0.038851 -2.030565 1.809725 + 11 53 0 -0.318794 -1.405905 -1.183536 + 12 6 0 -3.609000 -0.628108 -0.949981 + 13 8 0 -3.003506 -1.080241 -1.953551 + 14 8 0 -4.670514 0.017255 -0.925622 + 15 6 0 1.754832 -1.017955 -0.832775 + 16 6 0 2.246924 -0.240918 0.143325 + 17 6 0 3.732429 -0.039655 0.126016 + 18 6 0 4.290148 1.241829 0.197176 + 19 6 0 4.591924 -1.135413 0.005111 + 20 6 0 5.665788 1.422060 0.125913 + 21 1 0 3.640052 2.104189 0.299887 + 22 6 0 5.970208 -0.955580 -0.059797 + 23 1 0 4.172608 -2.134921 -0.030784 + 24 6 0 6.512476 0.323661 -0.002257 + 25 1 0 6.078419 2.424490 0.170528 + 26 1 0 6.620782 -1.819270 -0.148566 + 27 1 0 7.586816 0.465355 -0.050095 + 28 6 0 0.301105 2.181031 -0.518227 + 29 6 0 0.150724 1.580599 0.733423 + 30 6 0 -1.031774 1.768400 1.441312 + 31 6 0 -2.053290 2.546354 0.903054 + 32 6 0 -1.928419 3.130891 -0.353967 + 33 6 0 -0.732149 2.933825 -1.052976 + 34 1 0 1.216604 2.041837 -1.083032 + 35 1 0 -1.172442 1.289461 2.404647 + 36 1 0 -2.972757 2.674032 1.465953 + 37 1 0 -0.608308 3.380684 -2.035253 + 38 16 0 1.450846 0.639857 1.508461 + 39 6 0 -3.041101 3.938105 -0.965981 + 40 1 0 -3.894441 4.008688 -0.288467 + 41 1 0 -2.707520 4.952554 -1.204883 + 42 1 0 -3.386612 3.481738 -1.898885 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2603880 0.1129039 0.1017042 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3358.8456563708 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3358.8088497133 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3358.8034829442 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.65D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999271 0.037920 0.004265 0.000872 Ang= 4.37 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38341875. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 420. + Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 2319 724. + Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 420. + Iteration 1 A^-1*A deviation from orthogonality is 9.01D-14 for 2612 2555. + Error on total polarization charges = 0.06472 + SCF Done: E(RwB97XD) = -8316.25169440 A.U. after 16 cycles + NFock= 16 Conv=0.51D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000055016 0.000021161 -0.000040391 + 2 6 -0.000062513 0.000062578 -0.000045746 + 3 6 -0.000018801 -0.000073403 0.000063292 + 4 6 0.000233604 0.000637227 -0.000088253 + 5 6 -0.000082152 -0.000556313 0.000281303 + 6 6 0.000454987 0.000283485 -0.000569926 + 7 1 -0.000010517 -0.000002429 0.000022828 + 8 1 0.000014745 -0.000050485 0.000019368 + 9 1 -0.000015773 0.000003361 0.000092524 + 10 1 -0.000038239 -0.000035307 -0.000072943 + 11 53 -0.000420713 0.000165421 0.000299436 + 12 6 0.000053952 -0.000152410 -0.000207293 + 13 8 0.000170444 -0.000109782 -0.000070575 + 14 8 -0.000155787 0.000038679 0.000247833 + 15 6 0.000050606 0.000164816 0.000212513 + 16 6 0.000081246 0.000350606 0.000523603 + 17 6 0.000135036 -0.000256109 -0.000082583 + 18 6 -0.000043229 0.000011093 0.000079124 + 19 6 0.000002583 -0.000025820 -0.000055743 + 20 6 -0.000053544 -0.000003105 0.000004240 + 21 1 0.000005837 0.000024167 -0.000044691 + 22 6 0.000025896 0.000072740 0.000023533 + 23 1 0.000024114 0.000001446 0.000001852 + 24 6 -0.000029590 -0.000083478 -0.000037871 + 25 1 -0.000009938 -0.000015098 -0.000012344 + 26 1 -0.000008197 -0.000012416 0.000022283 + 27 1 -0.000000681 -0.000010796 -0.000011191 + 28 6 0.000468448 -0.000699585 0.000174325 + 29 6 0.000201179 0.000493618 -0.000079540 + 30 6 -0.000695420 0.000247206 0.000340288 + 31 6 0.000117206 -0.000458772 0.000292286 + 32 6 0.000511093 0.000627731 -0.001437039 + 33 6 -0.000507248 0.000156342 0.000185225 + 34 1 0.000114457 -0.000051869 -0.000000907 + 35 1 -0.000004469 0.000152403 0.000055391 + 36 1 -0.000040699 -0.000028814 0.000005652 + 37 1 -0.000016803 -0.000091573 0.000027160 + 38 16 -0.000280580 -0.000404824 -0.000809320 + 39 6 -0.000129707 -0.000428430 0.000391612 + 40 1 -0.000247992 0.000232611 0.000054980 + 41 1 0.000089642 -0.000047577 0.000126642 + 42 1 0.000172531 -0.000148300 0.000119061 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001437039 RMS 0.000269846 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002470969 RMS 0.000342511 + Search for a local minimum. + Step number 18 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 18 + DE= -1.95D-05 DEPred=-8.56D-05 R= 2.28D-01 + Trust test= 2.28D-01 RLast= 6.14D-01 DXMaxT set to 1.41D-01 + ITU= 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00015 0.00455 0.00594 0.00868 0.01313 + Eigenvalues --- 0.01658 0.01714 0.01740 0.01759 0.01796 + Eigenvalues --- 0.01826 0.01856 0.01938 0.02096 0.02166 + Eigenvalues --- 0.02304 0.02323 0.02359 0.02420 0.02487 + Eigenvalues --- 0.02547 0.02582 0.02620 0.02702 0.02715 + Eigenvalues --- 0.02804 0.02869 0.02882 0.02912 0.02956 + Eigenvalues --- 0.03029 0.03719 0.05170 0.05655 0.06291 + Eigenvalues --- 0.06981 0.09077 0.10541 0.10697 0.11154 + Eigenvalues --- 0.11169 0.11180 0.11386 0.11585 0.11765 + Eigenvalues --- 0.12133 0.12199 0.12233 0.12240 0.12432 + Eigenvalues --- 0.12504 0.12602 0.12801 0.13464 0.14025 + Eigenvalues --- 0.14474 0.14675 0.17127 0.18312 0.18510 + Eigenvalues --- 0.18769 0.18880 0.19105 0.19283 0.19413 + Eigenvalues --- 0.19485 0.19535 0.19925 0.20290 0.20852 + Eigenvalues --- 0.21675 0.22826 0.24222 0.25256 0.26088 + Eigenvalues --- 0.28138 0.28575 0.28890 0.30647 0.32425 + Eigenvalues --- 0.32907 0.33479 0.34245 0.34413 0.34715 + Eigenvalues --- 0.35829 0.36037 0.36092 0.36107 0.36154 + Eigenvalues --- 0.36188 0.36253 0.36271 0.36289 0.36347 + Eigenvalues --- 0.36462 0.36584 0.37196 0.40004 0.42174 + Eigenvalues --- 0.42297 0.42491 0.42585 0.42869 0.47290 + Eigenvalues --- 0.47380 0.47719 0.47754 0.47842 0.48026 + Eigenvalues --- 0.48540 0.51589 0.51693 0.51753 0.55146 + Eigenvalues --- 0.58626 0.76433 0.80467 1.33723 3.49682 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 + RFO step: Lambda=-7.84795442D-05. + DidBck=F Rises=F RFO-DIIS coefs: 0.90430 0.17212 -0.07642 + Iteration 1 RMS(Cart)= 0.02829785 RMS(Int)= 0.00013446 + Iteration 2 RMS(Cart)= 0.00036154 RMS(Int)= 0.00000141 + Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000141 + Variable Old X -DE/DX Delta X Delta X Delta X New 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Energy=-3.937128D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.333042 -3.039060 2.187467 + 2 6 0 -2.690555 -2.777700 2.336641 + 3 6 0 -3.378195 -2.093677 1.342191 + 4 6 0 -2.736568 -1.652147 0.184382 + 5 6 0 -1.369788 -1.899067 0.079500 + 6 6 0 -0.664545 -2.596961 1.051473 + 7 1 0 -0.788712 -3.583689 2.951138 + 8 1 0 -3.215413 -3.115375 3.223755 + 9 1 0 -4.438284 -1.889322 1.440406 + 10 1 0 0.394244 -2.790975 0.933339 + 11 53 0 -0.244970 -1.198339 -1.612833 + 12 6 0 -3.551301 -0.966981 -0.919347 + 13 8 0 -3.008203 -0.962216 -2.052236 + 14 8 0 -4.662815 -0.510272 -0.603504 + 15 6 0 1.812013 -0.725391 -1.257070 + 16 6 0 2.314194 -0.283416 -0.094370 + 17 6 0 3.771623 0.067131 -0.109393 + 18 6 0 4.224133 1.298810 0.376928 + 19 6 0 4.706760 -0.824058 -0.643367 + 20 6 0 5.569736 1.637185 0.309017 + 21 1 0 3.514499 2.000452 0.802320 + 22 6 0 6.055619 -0.487906 -0.705196 + 23 1 0 4.370747 -1.789596 -1.005216 + 24 6 0 6.492025 0.744614 -0.231880 + 25 1 0 5.899621 2.601980 0.679719 + 26 1 0 6.766809 -1.195357 -1.118440 + 27 1 0 7.543499 1.007105 -0.277352 + 28 6 0 0.109455 1.975907 0.221708 + 29 6 0 0.120773 0.975543 1.195028 + 30 6 0 -1.010094 0.774792 1.980367 + 31 6 0 -2.140984 1.563460 1.790691 + 32 6 0 -2.177512 2.547490 0.805991 + 33 6 0 -1.031125 2.739470 0.027597 + 34 1 0 0.983430 2.142179 -0.398901 + 35 1 0 -1.022810 -0.012248 2.727016 + 36 1 0 -3.018014 1.386333 2.405561 + 37 1 0 -1.032470 3.502326 -0.745558 + 38 16 0 1.561706 -0.018542 1.527770 + 39 6 0 -3.410305 3.375329 0.564228 + 40 1 0 -4.214450 3.094834 1.247809 + 41 1 0 -3.201867 4.440949 0.699557 + 42 1 0 -3.774506 3.241966 -0.459139 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390469 0.000000 + 3 C 2.406428 1.389125 0.000000 + 4 C 2.811719 2.429240 1.395405 0.000000 + 5 C 2.396761 2.758824 2.380328 1.392859 0.000000 + 6 C 1.390260 2.406043 2.775195 2.436760 1.388941 + 7 H 1.084485 2.155048 3.393268 3.896144 3.379631 + 8 H 2.150125 1.084652 2.147242 3.407068 3.843446 + 9 H 3.394485 2.155692 1.084065 2.128306 3.356759 + 10 H 2.148930 3.389015 3.858067 3.414652 2.153219 + 11 I 4.360555 4.906487 4.398965 3.105477 2.149471 + 12 C 4.343557 3.823748 2.532581 1.533447 2.574000 + 13 O 5.009444 4.760160 3.597114 2.356321 2.847172 + 14 O 5.027094 4.204223 2.818359 2.373830 3.638581 + 15 C 5.206656 6.115542 5.963776 4.860684 3.645242 + 16 C 5.109079 6.097441 6.143618 5.240355 4.026448 + 17 C 6.401687 7.472342 7.608948 6.737861 5.507788 + 18 C 7.278555 8.262647 8.380698 7.562842 6.450336 + 19 C 7.028446 8.210812 8.421452 7.534854 6.213100 + 20 C 8.546589 9.583052 9.749474 8.934759 7.791967 + 21 H 7.128391 7.980450 8.035084 7.266303 6.291659 + 22 C 8.334758 9.538946 9.786069 8.913437 7.598934 + 23 H 6.654893 7.874412 8.102400 7.207494 5.843145 + 24 C 9.022256 10.164831 10.390132 9.543829 8.300248 + 25 H 9.295485 10.270222 10.419497 9.639850 8.571114 + 26 H 8.940684 10.192307 10.477728 9.603133 8.254361 + 27 H 10.061797 11.220230 11.468267 10.628480 9.381890 + 28 C 5.576281 5.908450 5.475463 4.611293 4.150158 + 29 C 4.383554 4.826353 4.656666 4.011304 3.424844 + 30 C 3.833099 3.946021 3.774027 3.477974 3.300333 + 31 C 4.689711 4.409735 3.886707 3.643498 3.938529 + 32 C 5.816455 5.564508 4.823855 4.282043 4.577344 + 33 C 6.176375 6.206816 5.531383 4.713748 4.651173 + 34 H 6.237033 6.722096 6.324369 5.345607 4.700869 + 35 H 3.090137 3.252921 3.434811 3.477244 3.269529 + 36 H 4.740338 4.177458 3.656632 3.774283 4.349835 + 37 H 7.175145 7.189431 6.416881 5.507933 5.474445 + 38 S 4.235363 5.133123 5.361273 4.790461 3.771938 + 39 C 6.935007 6.443544 5.524154 5.086622 5.676084 + 40 H 6.841793 6.163965 5.256318 5.084176 5.864819 + 41 H 7.852192 7.419594 6.568516 6.132514 6.628482 + 42 H 7.239929 6.725156 5.645435 5.044183 5.701142 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144242 0.000000 + 8 H 3.390353 2.486466 0.000000 + 9 H 3.859162 4.297972 2.485750 0.000000 + 10 H 1.082881 2.469674 4.287291 4.942006 0.000000 + 11 I 3.038209 5.178357 5.990922 5.232936 3.070517 + 12 C 3.856725 5.427680 4.679072 2.684379 4.725117 + 13 O 4.218783 6.068938 5.702202 3.886284 4.882076 + 14 O 4.804101 6.090159 4.850716 2.475835 5.756504 + 15 C 3.868525 5.713375 7.145966 6.906325 3.327852 + 16 C 3.941869 5.458475 7.043188 7.108476 3.321181 + 17 C 5.303261 6.594846 8.370000 8.580919 4.545630 + 18 C 6.287385 7.456137 9.106937 9.291537 5.630629 + 19 C 5.904792 7.122937 9.108544 9.439742 4.995253 + 20 C 7.572680 8.641076 10.404872 10.671306 6.839890 + 21 H 6.217932 7.370052 8.793563 8.876050 5.719347 + 22 C 7.259105 8.354491 10.406358 10.802295 6.327724 + 23 H 5.498725 6.744741 8.785882 9.142760 4.535784 + 24 C 8.001851 9.048478 11.003422 11.366874 7.144303 + 25 H 8.381852 9.389123 11.056405 11.297023 7.710866 + 26 H 7.867530 8.907945 11.053772 11.514486 6.882250 + 27 H 9.062397 10.046107 12.041875 12.446008 8.185538 + 28 C 4.711551 6.258243 6.781459 6.091565 4.828115 + 29 C 3.660617 4.969676 5.655217 5.390053 3.785489 + 30 C 3.514394 4.470767 4.641426 4.375106 3.972798 + 31 C 4.476094 5.446872 5.009946 4.161970 5.111119 + 32 C 5.367933 6.642422 6.244266 5.019848 5.927002 + 33 C 5.446118 6.970523 7.018956 5.918655 5.782549 + 34 H 5.222916 6.866499 7.641714 7.002217 5.143735 + 35 H 3.101054 3.586115 3.831926 4.104173 3.598144 + 36 H 4.820685 5.474355 4.579714 3.698460 5.591140 + 37 H 6.369144 7.996036 8.019641 6.741504 6.667822 + 38 S 3.439665 4.501191 5.940337 6.285486 3.066383 + 39 C 6.591271 7.810123 7.017143 5.435162 7.254940 + 40 H 6.710954 7.696732 6.593112 4.992896 7.482092 + 41 H 7.489594 8.676851 7.966792 6.492297 8.080061 + 42 H 6.785785 8.193566 7.368316 5.511714 7.464172 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.386189 0.000000 + 13 O 2.807897 1.256349 0.000000 + 14 O 4.583616 1.242499 2.245176 0.000000 + 15 C 2.140426 5.379364 4.891100 6.511284 0.000000 + 16 C 3.113219 5.962539 5.711559 6.999238 1.341416 + 17 C 4.471550 7.439800 7.127428 8.468606 2.405270 + 18 C 5.492520 8.201921 7.957371 9.122054 3.547627 + 19 C 5.059602 8.263907 7.843765 9.374912 2.960731 + 20 C 6.748667 9.564720 9.268950 10.495206 4.706896 + 21 H 5.495346 7.854637 7.711778 8.668825 3.817035 + 22 C 6.405149 9.621241 9.175639 10.718940 4.285926 + 23 H 4.692934 7.965106 7.498648 9.132540 2.782640 + 24 C 7.146272 10.211296 9.822490 11.231354 5.011431 + 25 H 7.579855 10.228119 9.975790 11.085929 5.615254 + 26 H 7.029187 10.322556 9.822280 11.461710 4.978964 + 27 H 8.204129 11.287327 10.879653 12.304588 6.067233 + 28 C 3.683340 4.833604 4.850070 5.443953 3.518877 + 29 C 3.569820 4.661342 4.908169 5.322131 3.430197 + 30 C 4.170101 4.230821 4.824056 4.655120 4.549267 + 31 C 4.775603 3.966917 4.679657 4.048724 5.491254 + 32 C 4.859698 4.149168 4.601906 4.184892 5.557362 + 33 C 4.337671 4.581023 4.683697 4.914090 4.662516 + 34 H 3.760539 5.522818 5.320142 6.241590 3.105794 + 35 H 4.565757 4.538804 5.261698 4.958833 4.941430 + 36 H 5.524292 4.108223 5.038624 3.918795 6.418988 + 37 H 4.844437 5.133168 5.054014 5.412996 5.121163 + 38 S 3.810431 5.747239 5.881413 6.597635 2.884029 + 39 C 5.973055 4.590918 5.081522 4.246207 6.885175 + 40 H 6.509331 4.651309 5.367027 4.077399 7.562195 + 41 H 6.774360 5.655851 6.066634 5.324183 7.460458 + 42 H 5.788346 4.239911 4.560737 3.858656 6.898247 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499070 0.000000 + 18 C 2.524565 1.399395 0.000000 + 19 C 2.513576 1.397793 2.404266 0.000000 + 20 C 3.801313 2.423498 1.389156 2.776595 0.000000 + 21 H 2.731453 2.152919 1.084823 3.389594 2.144600 + 22 C 3.796471 2.424806 2.778072 1.391490 2.404313 + 23 H 2.706960 2.146831 3.386749 1.084482 3.861037 + 24 C 4.304652 2.806167 2.412698 2.411893 1.392792 + 25 H 4.666906 3.402430 2.144107 3.861504 1.084930 + 26 H 4.658984 3.403408 3.862925 2.146476 3.390267 + 27 H 5.389300 3.890862 3.395786 3.396206 2.153270 + 28 C 3.172589 4.143009 4.172904 5.451914 5.471473 + 29 C 2.838771 3.981888 4.196588 5.258282 5.560034 + 30 C 4.058969 5.266185 5.499341 6.490201 6.843339 + 31 C 5.178129 6.388133 6.525602 7.649606 7.852133 + 32 C 5.385174 6.510170 6.536387 7.801357 7.816360 + 33 C 4.510418 5.497868 5.460336 6.787654 6.698178 + 34 H 2.783376 3.487643 3.437345 4.766708 4.668015 + 35 H 4.378281 5.571185 5.896796 6.696751 7.213113 + 36 H 6.121288 7.359651 7.521417 8.593830 8.843522 + 37 H 5.094708 5.940083 5.809246 7.187962 6.941182 + 38 S 1.807688 2.751614 3.185651 3.905644 4.504564 + 39 C 6.825691 7.935870 7.914017 9.218453 9.150268 + 40 H 7.472430 8.647910 8.671438 9.925837 9.936617 + 41 H 7.305947 8.271290 8.069857 9.595317 9.217083 + 42 H 7.045115 8.194264 8.273639 9.407357 9.512111 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862877 0.000000 + 23 H 4.285418 2.150163 0.000000 + 24 C 3.392987 1.390534 3.394126 0.000000 + 25 H 2.462859 3.389649 4.945948 2.152153 0.000000 + 26 H 4.947730 1.084918 2.471244 2.150577 4.290123 + 27 H 4.287805 2.152183 4.291581 1.084696 2.482327 + 28 C 3.454278 6.502799 5.817471 6.516059 5.841897 + 29 C 3.566796 6.401166 5.527147 6.533165 6.025439 + 30 C 4.833423 7.663613 6.666577 7.821556 7.264603 + 31 C 5.757806 8.810327 7.839817 8.904502 8.183160 + 32 C 5.718238 8.904031 8.060427 8.915627 8.078303 + 33 C 4.670015 7.821437 7.124561 7.787462 6.962715 + 34 H 2.805232 5.721736 5.224977 5.685570 5.054084 + 35 H 5.323775 7.881020 6.795512 8.111760 7.677607 + 36 H 6.754351 9.773454 8.735773 9.889831 9.164090 + 37 H 5.032542 8.134162 7.567471 8.030372 7.134138 + 38 S 2.901037 5.040010 4.176526 5.290258 5.138465 + 39 C 7.063985 10.302415 9.470184 10.276702 9.342704 + 40 H 7.818746 11.050999 10.131111 11.060815 10.141995 + 41 H 7.146758 10.581492 9.953412 10.416429 9.285433 + 42 H 7.500815 10.516837 9.589576 10.568353 9.761932 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482240 0.000000 + 28 C 7.494883 7.513497 0.000000 + 29 C 7.364423 7.567414 1.395783 0.000000 + 30 C 8.600250 8.849588 2.406024 1.391373 0.000000 + 31 C 9.768464 9.918444 2.774220 2.411640 1.391720 + 32 C 9.884999 9.901740 2.428644 2.811491 2.425795 + 33 C 8.809315 8.753185 1.386229 2.408569 2.770146 + 34 H 6.715977 6.658653 1.084728 2.155418 3.391873 + 35 H 8.767293 9.134930 3.392839 2.151859 1.084932 + 36 H 10.715711 10.903550 3.859777 3.389119 2.141615 + 37 H 9.112410 8.943858 2.137651 3.388286 3.856243 + 38 S 5.956544 6.331845 2.791533 1.781911 2.729171 + 39 C 11.282561 11.238441 3.803211 4.315715 3.811726 + 40 H 12.024680 12.038858 4.582689 4.825800 4.023324 + 41 H 11.595151 11.322920 4.155673 4.826434 4.459265 + 42 H 11.456170 11.537976 4.141451 4.800640 4.436227 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.392581 0.000000 + 33 C 2.392339 1.398913 0.000000 + 34 H 3.858911 3.406993 2.144083 0.000000 + 35 H 2.147061 3.402342 3.854722 4.293939 0.000000 + 36 H 1.085643 2.147872 3.381334 4.944479 2.457682 + 37 H 3.379433 2.151775 1.086149 2.456426 4.940758 + 38 S 4.035067 4.592083 4.071844 2.952148 2.849202 + 39 C 2.529478 1.504509 2.520474 4.664031 4.674769 + 40 H 2.634215 2.154973 3.427647 5.535085 4.693461 + 41 H 3.255148 2.155416 2.838781 4.899761 5.356290 + 42 H 3.247694 2.152497 2.831176 4.883761 5.321027 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283616 0.000000 + 38 S 4.870115 4.928922 0.000000 + 39 C 2.738705 2.717677 6.096529 0.000000 + 40 H 2.385545 3.776845 6.567759 1.092067 0.000000 + 41 H 3.503560 2.770496 6.577584 1.094214 1.771421 + 42 H 3.496021 2.769221 6.561545 1.094399 1.768862 + 41 42 + 41 H 0.000000 + 42 H 1.762966 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.801107 -1.743926 2.860721 + 2 6 0 -3.126360 -1.326971 2.803653 + 3 6 0 -3.682426 -0.948961 1.588101 + 4 6 0 -2.938445 -0.972291 0.407803 + 5 6 0 -1.604575 -1.361943 0.502771 + 6 6 0 -1.031480 -1.761967 1.703063 + 7 1 0 -1.360115 -2.053863 3.801770 + 8 1 0 -3.729319 -1.305515 3.705013 + 9 1 0 -4.716385 -0.629125 1.526218 + 10 1 0 0.003342 -2.078514 1.742724 + 11 53 0 -0.325343 -1.360832 -1.224594 + 12 6 0 -3.615076 -0.617693 -0.921817 + 13 8 0 -3.019219 -1.034566 -1.946310 + 14 8 0 -4.682524 0.015562 -0.863969 + 15 6 0 1.751513 -0.984414 -0.869065 + 16 6 0 2.241747 -0.231853 0.127288 + 17 6 0 3.728278 -0.038438 0.122325 + 18 6 0 4.291637 1.238628 0.222500 + 19 6 0 4.582689 -1.135991 -0.016191 + 20 6 0 5.668452 1.413278 0.162214 + 21 1 0 3.645109 2.101987 0.338488 + 22 6 0 5.962184 -0.961724 -0.069753 + 23 1 0 4.158674 -2.132419 -0.074869 + 24 6 0 6.510302 0.313307 0.016537 + 25 1 0 6.085862 2.412471 0.228967 + 26 1 0 6.608998 -1.826690 -0.172285 + 27 1 0 7.585572 0.450473 -0.022791 + 28 6 0 0.292009 2.194547 -0.486249 + 29 6 0 0.142370 1.573078 0.754555 + 30 6 0 -1.041547 1.744349 1.465136 + 31 6 0 -2.065762 2.525226 0.937783 + 32 6 0 -1.942412 3.129868 -0.310607 + 33 6 0 -0.744424 2.951236 -1.010516 + 34 1 0 1.208913 2.068145 -1.051884 + 35 1 0 -1.179781 1.251069 2.421506 + 36 1 0 -2.986633 2.639811 1.501243 + 37 1 0 -0.621545 3.414332 -1.985279 + 38 16 0 1.444068 0.618213 1.508893 + 39 6 0 -3.060763 3.939618 -0.908219 + 40 1 0 -3.924340 3.973055 -0.240592 + 41 1 0 -2.740837 4.967145 -1.106060 + 42 1 0 -3.386298 3.510572 -1.860929 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2606503 0.1129899 0.1020401 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3361.3606067789 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3361.3237802146 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3361.3184076199 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.09D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.61D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999943 -0.010433 -0.001708 -0.001203 Ang= -1.22 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38256123. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 856. + Iteration 1 A*A^-1 deviation from orthogonality is 4.54D-15 for 2429 134. + Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 856. + Iteration 1 A^-1*A deviation from orthogonality is 1.61D-14 for 2424 2412. + Error on total polarization charges = 0.06482 + SCF Done: E(RwB97XD) = -8316.25174359 A.U. after 15 cycles + NFock= 15 Conv=0.43D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000028765 0.000018438 0.000000665 + 2 6 -0.000008013 0.000051253 -0.000008129 + 3 6 -0.000002072 0.000010206 -0.000032097 + 4 6 0.000019570 0.000040724 -0.000037782 + 5 6 -0.000009083 0.000037414 0.000057834 + 6 6 0.000096764 0.000032233 -0.000269959 + 7 1 -0.000008437 0.000000749 0.000005838 + 8 1 0.000002854 -0.000010948 0.000008503 + 9 1 0.000011100 0.000006208 0.000027669 + 10 1 0.000019494 0.000020036 -0.000086602 + 11 53 -0.000037091 -0.000061169 0.000219193 + 12 6 0.000031252 0.000076499 0.000003170 + 13 8 0.000065086 -0.000084837 -0.000132745 + 14 8 -0.000175220 -0.000019592 0.000083418 + 15 6 -0.000053009 0.000025173 -0.000174850 + 16 6 0.000084476 -0.000069752 0.000184112 + 17 6 -0.000018535 -0.000005033 -0.000004500 + 18 6 0.000055356 -0.000006847 0.000033829 + 19 6 0.000016598 0.000010610 -0.000000959 + 20 6 -0.000024643 0.000014286 0.000010421 + 21 1 0.000000970 0.000004216 -0.000023475 + 22 6 0.000025662 0.000009823 0.000009262 + 23 1 -0.000006933 0.000005996 0.000011045 + 24 6 0.000004699 -0.000024426 -0.000020348 + 25 1 0.000004594 -0.000000226 -0.000003253 + 26 1 0.000006039 -0.000008924 0.000005863 + 27 1 0.000003855 -0.000006940 -0.000001879 + 28 6 0.000104706 -0.000258964 0.000090498 + 29 6 0.000205266 0.000224505 -0.000097727 + 30 6 -0.000193690 0.000289319 0.000170585 + 31 6 0.000083618 -0.000157494 0.000148506 + 32 6 0.000164053 0.000088846 -0.000618077 + 33 6 -0.000221314 0.000092125 0.000103988 + 34 1 0.000013097 -0.000019800 0.000014251 + 35 1 -0.000050366 -0.000057596 -0.000021257 + 36 1 -0.000024985 -0.000038861 -0.000027006 + 37 1 -0.000014509 -0.000058241 -0.000016648 + 38 16 -0.000117973 -0.000135381 0.000062301 + 39 6 -0.000153819 -0.000286592 0.000184347 + 40 1 -0.000044270 0.000178377 0.000025299 + 41 1 0.000040710 0.000089330 0.000039413 + 42 1 0.000132909 -0.000014744 0.000077281 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000618077 RMS 0.000107600 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000570564 RMS 0.000096087 + Search for a local minimum. + Step number 19 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 18 19 + DE= -4.92D-05 DEPred=-3.94D-05 R= 1.25D+00 + TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 2.3784D-01 2.1666D-01 + Trust test= 1.25D+00 RLast= 7.22D-02 DXMaxT set to 2.17D-01 + ITU= 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00013 0.00463 0.00567 0.00849 0.01638 + Eigenvalues --- 0.01709 0.01732 0.01740 0.01761 0.01798 + Eigenvalues --- 0.01826 0.01855 0.01937 0.02097 0.02193 + Eigenvalues --- 0.02299 0.02322 0.02367 0.02421 0.02487 + Eigenvalues --- 0.02546 0.02572 0.02628 0.02707 0.02715 + Eigenvalues --- 0.02807 0.02872 0.02879 0.02913 0.02956 + Eigenvalues --- 0.03025 0.03673 0.05112 0.05655 0.06260 + Eigenvalues --- 0.06397 0.09064 0.10537 0.10697 0.11139 + Eigenvalues --- 0.11156 0.11180 0.11389 0.11586 0.11774 + Eigenvalues --- 0.12124 0.12201 0.12233 0.12244 0.12407 + Eigenvalues --- 0.12491 0.12599 0.12888 0.13737 0.14007 + Eigenvalues --- 0.14470 0.14597 0.17129 0.18292 0.18631 + Eigenvalues --- 0.18701 0.18832 0.19173 0.19303 0.19450 + Eigenvalues --- 0.19524 0.19541 0.19803 0.20288 0.20885 + Eigenvalues --- 0.21824 0.22622 0.24148 0.25262 0.26060 + Eigenvalues --- 0.28145 0.28191 0.28911 0.30757 0.32383 + Eigenvalues --- 0.32903 0.33666 0.34256 0.34346 0.34707 + Eigenvalues --- 0.35831 0.36038 0.36095 0.36107 0.36154 + Eigenvalues --- 0.36199 0.36251 0.36271 0.36294 0.36347 + Eigenvalues --- 0.36466 0.36574 0.37214 0.39964 0.42124 + Eigenvalues --- 0.42294 0.42491 0.42576 0.42848 0.46223 + Eigenvalues --- 0.47384 0.47410 0.47764 0.47798 0.48026 + Eigenvalues --- 0.48288 0.51588 0.51646 0.51706 0.55288 + Eigenvalues --- 0.58918 0.76011 0.79884 1.34633 3.49924 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 + RFO step: Lambda=-2.95789499D-05. + DidBck=F Rises=F RFO-DIIS coefs: 2.41218 -0.61099 -1.68877 0.88758 + Iteration 1 RMS(Cart)= 0.05880982 RMS(Int)= 0.00528689 + Iteration 2 RMS(Cart)= 0.00565825 RMS(Int)= 0.00004501 + Iteration 3 RMS(Cart)= 0.00005797 RMS(Int)= 0.00000941 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000941 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62761 0.00000 0.00002 0.00010 0.00011 2.62772 + R2 2.62721 0.00000 0.00013 0.00009 0.00021 2.62742 + R3 2.04938 0.00000 0.00005 0.00002 0.00006 2.04944 + R4 2.62506 0.00002 -0.00011 0.00021 0.00010 2.62517 + R5 2.04970 0.00001 0.00004 0.00004 0.00009 2.04978 + R6 2.63693 0.00001 0.00037 -0.00030 0.00006 2.63700 + R7 2.04859 -0.00001 0.00004 -0.00001 0.00003 2.04861 + R8 2.63212 0.00004 -0.00006 -0.00026 -0.00031 2.63181 + R9 2.89780 0.00005 0.00000 0.00025 0.00025 2.89804 + R10 2.62472 -0.00025 -0.00040 -0.00045 -0.00085 2.62387 + R11 4.06191 -0.00033 0.00088 -0.00332 -0.00244 4.05947 + R12 2.04635 0.00003 -0.00031 0.00015 -0.00016 2.04619 + R13 4.04482 -0.00001 -0.00413 0.00360 -0.00053 4.04429 + R14 2.37416 0.00014 -0.00008 0.00027 0.00018 2.37434 + R15 2.34798 0.00017 0.00024 0.00039 0.00064 2.34862 + R16 2.53491 0.00022 -0.00032 0.00018 -0.00014 2.53477 + R17 2.83283 0.00007 -0.00031 0.00043 0.00012 2.83295 + R18 3.41604 0.00013 -0.00420 0.00330 -0.00090 3.41513 + R19 2.64447 0.00003 0.00001 -0.00007 -0.00006 2.64441 + R20 2.64145 0.00001 -0.00009 -0.00014 -0.00023 2.64122 + R21 2.62513 -0.00000 -0.00009 -0.00002 -0.00011 2.62502 + R22 2.05002 -0.00001 0.00000 0.00009 0.00009 2.05011 + R23 2.62953 0.00002 -0.00003 0.00018 0.00015 2.62969 + R24 2.04937 -0.00001 -0.00001 0.00005 0.00004 2.04941 + R25 2.63200 0.00002 0.00003 0.00019 0.00022 2.63222 + R26 2.05022 0.00000 -0.00004 0.00004 -0.00000 2.05022 + R27 2.62773 -0.00002 -0.00010 -0.00002 -0.00012 2.62761 + R28 2.05020 0.00001 -0.00004 0.00005 0.00001 2.05021 + R29 2.04978 0.00000 -0.00001 0.00002 0.00000 2.04978 + R30 2.63765 -0.00018 0.00024 -0.00074 -0.00049 2.63716 + R31 2.61959 0.00018 -0.00049 0.00070 0.00021 2.61980 + R32 2.04984 -0.00000 0.00005 -0.00010 -0.00005 2.04979 + R33 2.62931 0.00018 -0.00050 0.00096 0.00047 2.62978 + R34 3.36732 0.00001 -0.00092 0.00072 -0.00021 3.36712 + R35 2.62997 -0.00019 0.00025 -0.00069 -0.00043 2.62954 + R36 2.05022 0.00003 -0.00020 0.00037 0.00017 2.05039 + R37 2.63160 0.00011 -0.00021 0.00072 0.00051 2.63211 + R38 2.05157 0.00001 -0.00006 0.00005 -0.00002 2.05155 + R39 2.64356 -0.00015 0.00021 -0.00097 -0.00077 2.64279 + R40 2.84311 -0.00005 -0.00052 0.00019 -0.00033 2.84278 + R41 2.05252 -0.00003 0.00008 -0.00003 0.00005 2.05258 + R42 2.06371 0.00001 -0.00014 -0.00014 -0.00028 2.06343 + R43 2.06777 0.00010 -0.00076 0.00000 -0.00076 2.06701 + R44 2.06811 -0.00011 0.00103 0.00000 0.00103 2.06914 + A1 2.09132 -0.00002 0.00025 -0.00036 -0.00012 2.09120 + A2 2.10468 0.00000 -0.00021 -0.00006 -0.00027 2.10441 + A3 2.08718 0.00002 -0.00004 0.00042 0.00038 2.08757 + A4 2.09329 0.00002 0.00012 0.00027 0.00038 2.09367 + A5 2.09630 -0.00003 -0.00021 -0.00032 -0.00053 2.09578 + A6 2.09355 0.00001 0.00009 0.00003 0.00013 2.09368 + A7 2.12020 0.00000 -0.00019 -0.00007 -0.00027 2.11994 + A8 2.10835 -0.00003 -0.00043 -0.00011 -0.00054 2.10780 + A9 2.05462 0.00003 0.00063 0.00019 0.00081 2.05544 + A10 2.04608 -0.00013 -0.00021 -0.00052 -0.00073 2.04535 + A11 2.08782 -0.00005 -0.00014 0.00064 0.00049 2.08830 + A12 2.14882 0.00018 0.00020 -0.00014 0.00004 2.14886 + A13 2.13487 0.00017 0.00072 0.00070 0.00141 2.13628 + A14 2.11180 0.00040 -0.00210 0.00291 0.00080 2.11259 + A15 2.03651 -0.00057 0.00136 -0.00361 -0.00226 2.03425 + A16 2.07995 -0.00004 -0.00052 -0.00031 -0.00083 2.07912 + A17 2.09707 0.00011 -0.00027 0.00165 0.00138 2.09845 + A18 2.10615 -0.00006 0.00080 -0.00136 -0.00056 2.10559 + A19 2.03093 -0.00048 0.00254 0.00095 0.00349 2.03442 + A20 2.00541 -0.00002 -0.00038 -0.00010 -0.00048 2.00493 + A21 2.04493 -0.00007 -0.00042 -0.00041 -0.00084 2.04409 + A22 2.23259 0.00009 0.00081 0.00046 0.00127 2.23387 + A23 2.18541 -0.00005 0.00237 -0.00037 0.00199 2.18740 + A24 2.01787 -0.00011 0.00018 -0.00216 -0.00198 2.01589 + A25 2.30533 0.00008 -0.00202 0.00228 0.00026 2.30559 + A26 1.95998 0.00003 0.00184 -0.00013 0.00171 1.96169 + A27 2.11380 0.00002 -0.00122 -0.00008 -0.00130 2.11250 + A28 2.10037 0.00002 0.00080 0.00010 0.00089 2.10126 + A29 2.06870 -0.00004 0.00041 -0.00010 0.00031 2.06901 + A30 2.10671 0.00002 -0.00019 0.00008 -0.00011 2.10660 + A31 2.08749 -0.00001 0.00001 -0.00033 -0.00032 2.08718 + A32 2.08893 -0.00001 0.00018 0.00023 0.00041 2.08934 + A33 2.10769 0.00002 -0.00035 0.00018 -0.00017 2.10751 + A34 2.08039 -0.00002 0.00052 -0.00018 0.00034 2.08073 + A35 2.09509 -0.00000 -0.00017 0.00001 -0.00016 2.09493 + A36 2.09938 0.00000 -0.00009 -0.00003 -0.00012 2.09926 + A37 2.08798 0.00000 0.00000 0.00011 0.00011 2.08809 + A38 2.09582 -0.00000 0.00008 -0.00008 0.00000 2.09583 + A39 2.09813 -0.00000 0.00010 -0.00014 -0.00005 2.09808 + A40 2.08845 0.00000 -0.00007 0.00012 0.00005 2.08849 + A41 2.09659 -0.00000 -0.00003 0.00003 0.00000 2.09660 + A42 2.08564 -0.00000 0.00013 -0.00000 0.00013 2.08576 + A43 2.09798 0.00001 -0.00004 -0.00000 -0.00005 2.09794 + A44 2.09955 -0.00000 -0.00009 0.00001 -0.00008 2.09947 + A45 2.09335 0.00001 -0.00043 0.00047 0.00004 2.09339 + A46 2.09704 -0.00003 -0.00021 -0.00008 -0.00028 2.09676 + A47 2.09253 0.00002 0.00063 -0.00036 0.00026 2.09280 + A48 2.08336 -0.00003 0.00076 -0.00076 -0.00000 2.08336 + A49 2.13720 -0.00004 -0.00004 0.00047 0.00042 2.13762 + A50 2.06162 0.00007 -0.00055 0.00036 -0.00020 2.06142 + A51 2.09642 0.00002 -0.00060 0.00042 -0.00018 2.09624 + A52 2.09744 0.00002 0.00036 0.00005 0.00041 2.09785 + A53 2.08904 -0.00004 0.00029 -0.00058 -0.00030 2.08875 + A54 2.11544 -0.00000 0.00009 0.00001 0.00008 2.11553 + A55 2.07921 -0.00000 -0.00006 0.00009 0.00004 2.07925 + A56 2.08814 0.00000 -0.00004 -0.00012 -0.00015 2.08800 + A57 2.05888 0.00001 0.00011 -0.00024 -0.00010 2.05877 + A58 2.12226 -0.00019 0.00161 -0.00039 0.00128 2.12354 + A59 2.10199 0.00018 -0.00200 0.00060 -0.00132 2.10066 + A60 2.11854 -0.00001 0.00000 0.00012 0.00010 2.11864 + A61 2.08009 0.00000 0.00023 -0.00030 -0.00006 2.08003 + A62 2.08456 0.00001 -0.00023 0.00018 -0.00004 2.08451 + A63 1.82430 -0.00013 0.00157 -0.00279 -0.00123 1.82307 + A64 1.94062 0.00025 0.00243 0.00069 0.00312 1.94374 + A65 1.93895 -0.00008 0.00098 0.00073 0.00170 1.94065 + A66 1.93467 -0.00015 -0.00378 -0.00101 -0.00477 1.92990 + A67 1.88913 -0.00010 0.00376 -0.00020 0.00352 1.89266 + A68 1.88491 0.00003 -0.00246 -0.00024 -0.00267 1.88224 + A69 1.87310 0.00005 -0.00102 0.00001 -0.00100 1.87209 + D1 0.01657 0.00002 -0.00131 0.00448 0.00317 0.01974 + D2 -3.13531 0.00000 -0.00094 0.00203 0.00109 -3.13421 + D3 -3.12738 0.00001 -0.00142 0.00359 0.00217 -3.12521 + D4 0.00393 -0.00001 -0.00104 0.00114 0.00010 0.00403 + D5 -0.00118 0.00001 -0.00195 0.00184 -0.00011 -0.00129 + D6 3.13344 -0.00002 0.00044 -0.00151 -0.00107 3.13237 + D7 -3.14045 0.00002 -0.00185 0.00273 0.00088 -3.13957 + D8 -0.00582 -0.00001 0.00054 -0.00063 -0.00009 -0.00591 + D9 -0.00329 -0.00002 0.00143 -0.00421 -0.00278 -0.00607 + D10 3.13305 -0.00002 0.00173 -0.00405 -0.00232 3.13074 + D11 -3.13462 -0.00000 0.00106 -0.00176 -0.00070 -3.13532 + D12 0.00172 0.00000 0.00136 -0.00160 -0.00024 0.00149 + D13 -0.02458 -0.00001 0.00171 -0.00238 -0.00067 -0.02525 + D14 3.08513 -0.00003 -0.00376 -0.00316 -0.00692 3.07821 + D15 3.12211 -0.00001 0.00142 -0.00253 -0.00112 3.12099 + D16 -0.05137 -0.00004 -0.00405 -0.00332 -0.00737 -0.05873 + D17 0.04073 0.00005 -0.00509 0.00899 0.00390 0.04463 + D18 -3.09573 0.00008 0.00159 0.00971 0.01130 -3.08443 + D19 -3.06777 0.00008 0.00059 0.00979 0.01037 -3.05739 + D20 0.07896 0.00011 0.00727 0.01051 0.01777 0.09673 + D21 -2.78923 0.00010 0.01555 -0.01431 0.00124 -2.78799 + D22 0.33017 -0.00007 0.01573 -0.01647 -0.00074 0.32943 + D23 0.31851 0.00007 0.00974 -0.01515 -0.00541 0.31310 + D24 -2.84527 -0.00010 0.00992 -0.01731 -0.00739 -2.85267 + D25 -0.02841 -0.00005 0.00528 -0.00882 -0.00354 -0.03195 + D26 3.12018 -0.00002 0.00288 -0.00546 -0.00258 3.11761 + D27 3.10826 -0.00008 -0.00113 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+ D45 -0.04783 -0.00002 -0.00032 -0.00306 -0.00338 -0.05121 + D46 -0.01349 -0.00000 0.00074 -0.00037 0.00036 -0.01313 + D47 3.12048 0.00000 0.00033 0.00035 0.00068 3.12116 + D48 -0.01333 -0.00001 0.00000 -0.00075 -0.00074 -0.01408 + D49 3.12795 -0.00002 -0.00001 -0.00130 -0.00131 3.12664 + D50 3.13902 0.00002 0.00066 0.00038 0.00104 3.14007 + D51 -0.00288 0.00001 0.00065 -0.00018 0.00047 -0.00241 + D52 0.00183 -0.00001 -0.00052 -0.00061 -0.00114 0.00069 + D53 3.13599 -0.00000 -0.00073 0.00050 -0.00022 3.13577 + D54 -3.13208 -0.00001 -0.00012 -0.00134 -0.00146 -3.13354 + D55 0.00208 -0.00000 -0.00032 -0.00023 -0.00055 0.00154 + D56 0.00131 -0.00000 0.00023 -0.00025 -0.00003 0.00128 + D57 -3.13344 -0.00000 0.00014 -0.00040 -0.00026 -3.13370 + D58 -3.13998 0.00001 0.00024 0.00031 0.00054 -3.13943 + D59 0.00846 0.00001 0.00015 0.00016 0.00031 0.00878 + D60 0.00441 0.00001 0.00003 0.00093 0.00096 0.00537 + D61 3.13915 0.00001 0.00012 0.00107 0.00119 3.14034 + D62 -3.12972 0.00000 0.00024 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7.283135 8.384939 10.419193 10.804414 6.362024 + 23 H 5.521889 6.768393 8.803275 9.158074 4.562972 + 24 C 8.023556 9.078269 11.008627 11.357079 7.179893 + 25 H 8.396523 9.411179 11.045152 11.267094 7.743769 + 26 H 7.894935 8.943283 11.074770 11.525022 6.917397 + 27 H 9.086054 10.080201 12.049886 12.436507 8.223224 + 28 C 4.674686 6.215551 6.716502 6.023871 4.805995 + 29 C 3.645333 4.938325 5.607179 5.351391 3.782349 + 30 C 3.516656 4.442113 4.595246 4.352068 3.982998 + 31 C 4.465257 5.407821 4.944904 4.114307 5.110119 + 32 C 5.335544 6.592651 6.163942 4.937891 5.908866 + 33 C 5.403995 6.920035 6.940299 5.832531 5.756324 + 34 H 5.180681 6.824606 7.578398 6.931859 5.115564 + 35 H 3.131131 3.572785 3.808263 4.116148 3.628440 + 36 H 4.821365 5.439882 4.519076 3.668512 5.597824 + 37 H 6.318694 7.941186 7.934495 6.642398 6.633912 + 38 S 3.437917 4.486990 5.915570 6.268193 3.074508 + 39 C 6.548289 7.751281 6.922824 5.330167 7.226813 + 40 H 6.771368 7.716576 6.599811 5.046949 7.541469 + 41 H 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4.918006 5.314561 3.429848 + 30 C 4.201027 4.259039 4.865762 4.678779 4.563782 + 31 C 4.798880 3.983590 4.714942 4.060805 5.500061 + 32 C 4.855882 4.116632 4.595352 4.144204 5.550778 + 33 C 4.310795 4.523086 4.647328 4.850837 4.641978 + 34 H 3.712242 5.465266 5.273327 6.183526 3.063560 + 35 H 4.613790 4.596025 5.325686 5.012116 4.967314 + 36 H 5.560066 4.151592 5.095468 3.961760 6.434881 + 37 H 4.800685 5.052221 4.991620 5.325201 5.090248 + 38 S 3.813561 5.749888 5.891080 6.599039 2.883675 + 39 C 5.956546 4.534171 5.052546 4.175164 6.871263 + 40 H 6.612189 4.791824 5.526688 4.223494 7.613776 + 41 H 6.663382 5.533579 5.928326 5.203786 7.362982 + 42 H 5.730105 4.020606 4.419753 3.584272 6.893149 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499131 0.000000 + 18 C 2.523666 1.399364 0.000000 + 19 C 2.514165 1.397671 2.404356 0.000000 + 20 C 3.800545 2.423348 1.389100 2.776729 0.000000 + 21 H 2.729673 2.152737 1.084872 3.389544 2.144840 + 22 C 3.796802 2.424650 2.778142 1.391571 2.404448 + 23 H 2.708354 2.146946 3.386938 1.084502 3.861198 + 24 C 4.304314 2.805888 2.412670 2.411876 1.392909 + 25 H 4.665941 3.402341 2.144123 3.861634 1.084928 + 26 H 4.659609 3.403296 3.863000 2.146583 3.390397 + 27 H 5.388947 3.890585 3.395751 3.396183 2.153348 + 28 C 3.158640 4.131055 4.161095 5.439980 5.459837 + 29 C 2.836958 3.977230 4.188759 5.254492 5.551666 + 30 C 4.065054 5.264880 5.489156 6.491996 6.831190 + 31 C 5.180543 6.383629 6.510818 7.648841 7.834630 + 32 C 5.379962 6.501117 6.519738 7.794781 7.797367 + 33 C 4.498537 5.485552 5.444557 6.776190 6.681236 + 34 H 2.759509 3.470816 3.427585 4.748102 4.659739 + 35 H 4.391095 5.574850 5.890335 6.704217 7.204414 + 36 H 6.127235 7.357055 7.506217 8.596123 8.824777 + 37 H 5.078252 5.924714 5.792350 7.172333 6.923067 + 38 S 1.807212 2.752808 3.193380 3.902908 4.511987 + 39 C 6.816844 7.924510 7.896498 9.208846 9.130258 + 40 H 7.495226 8.645025 8.629376 9.937378 9.880694 + 41 H 7.247464 8.209075 8.011817 9.525131 9.153947 + 42 H 7.049742 8.222917 8.321925 9.433351 9.572302 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862999 0.000000 + 23 H 4.285424 2.150154 0.000000 + 24 C 3.393202 1.390470 3.394067 0.000000 + 25 H 2.463317 3.389743 4.946106 2.152259 0.000000 + 26 H 4.947859 1.084924 2.471231 2.150527 4.290199 + 27 H 4.288086 2.152081 4.291485 1.084698 2.482404 + 28 C 3.442568 6.490844 5.806200 6.504081 5.831044 + 29 C 3.557265 6.395958 5.525633 6.525979 6.016141 + 30 C 4.818310 7.661553 6.674155 7.813472 7.248276 + 31 C 5.737248 8.805079 7.845808 8.891866 8.160214 + 32 C 5.697281 8.894047 8.058811 8.900075 8.055217 + 33 C 4.652245 7.808324 7.115543 7.771817 6.944306 + 34 H 2.800521 5.705732 5.204157 5.673651 5.050137 + 35 H 5.311959 7.884060 6.809748 8.107822 7.664016 + 36 H 6.732306 9.770221 8.746545 9.877230 9.138268 + 37 H 5.015199 8.117417 7.553151 8.012330 7.115545 + 38 S 2.913198 5.039463 4.170268 5.293962 5.148626 + 39 C 7.043288 10.289801 9.464727 10.259294 9.319084 + 40 H 7.756824 11.044316 10.168151 11.023698 10.061304 + 41 H 7.097856 10.507569 9.882345 10.345472 9.226512 + 42 H 7.552380 10.556892 9.601461 10.623628 9.833526 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482112 0.000000 + 28 C 7.483050 7.501620 0.000000 + 29 C 7.359892 7.559837 1.395525 0.000000 + 30 C 8.600271 8.840101 2.406013 1.391620 0.000000 + 31 C 9.765777 9.903916 2.774008 2.411530 1.391490 + 32 C 9.876831 9.884628 2.428457 2.811421 2.425885 + 33 C 8.796977 8.736826 1.386341 2.408470 2.770125 + 34 H 6.698982 6.647865 1.084701 2.154991 3.391771 + 35 H 8.772817 9.129397 3.393015 2.152406 1.085022 + 36 H 10.715819 10.888486 3.859562 3.389093 2.141424 + 37 H 9.095864 8.925227 2.137737 3.388151 3.856250 + 38 S 5.954283 6.336095 2.791531 1.781802 2.729119 + 39 C 11.271390 11.219449 3.802133 4.315181 3.811966 + 40 H 12.028063 11.992357 4.581097 4.832270 4.036348 + 41 H 11.517360 11.249972 4.108774 4.828676 4.506384 + 42 H 11.493481 11.600247 4.185552 4.789869 4.377370 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.392851 0.000000 + 33 C 2.392148 1.398506 0.000000 + 34 H 3.858677 3.406825 2.144322 0.000000 + 35 H 2.146747 3.402357 3.854742 4.294052 0.000000 + 36 H 1.085635 2.148017 3.381053 4.944244 2.457264 + 37 H 3.379324 2.151406 1.086176 2.456728 4.940805 + 38 S 4.034864 4.592082 4.071944 2.951886 2.849430 + 39 C 2.530461 1.504334 2.519019 4.662731 4.675001 + 40 H 2.648368 2.156917 3.422080 5.530762 4.711509 + 41 H 3.318151 2.156164 2.767512 4.827361 5.424733 + 42 H 3.174946 2.149339 2.902157 4.954831 5.236167 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283397 0.000000 + 38 S 4.869952 4.929021 0.000000 + 39 C 2.740274 2.715671 6.096118 0.000000 + 40 H 2.408837 3.764730 6.574232 1.091918 0.000000 + 41 H 3.605572 2.636172 6.584402 1.093812 1.773228 + 42 H 3.379898 2.905129 6.546601 1.094943 1.767461 + 41 42 + 41 H 0.000000 + 42 H 1.762430 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.820769 -1.660497 2.888830 + 2 6 0 -3.138323 -1.222163 2.814788 + 3 6 0 -3.684801 -0.871561 1.586676 + 4 6 0 -2.937277 -0.940850 0.410387 + 5 6 0 -1.609878 -1.346977 0.522926 + 6 6 0 -1.047362 -1.723788 1.735155 + 7 1 0 -1.388737 -1.951145 3.840172 + 8 1 0 -3.743415 -1.164598 3.713187 + 9 1 0 -4.713523 -0.537727 1.512423 + 10 1 0 -0.018052 -2.055974 1.786366 + 11 53 0 -0.317575 -1.397237 -1.192331 + 12 6 0 -3.605686 -0.624245 -0.933060 + 13 8 0 -3.010342 -1.081931 -1.940405 + 14 8 0 -4.667939 0.020058 -0.899405 + 15 6 0 1.756598 -1.005194 -0.839726 + 16 6 0 2.243993 -0.233869 0.143481 + 17 6 0 3.729045 -0.029513 0.127538 + 18 6 0 4.281229 1.255068 0.183775 + 19 6 0 4.592212 -1.123308 0.017814 + 20 6 0 5.655879 1.440028 0.108084 + 21 1 0 3.627165 2.115693 0.275821 + 22 6 0 5.969798 -0.938588 -0.050058 + 23 1 0 4.177012 -2.124867 -0.007347 + 24 6 0 6.506721 0.343360 -0.008459 + 25 1 0 6.064619 2.444528 0.139384 + 26 1 0 6.623821 -1.800561 -0.129531 + 27 1 0 7.580387 0.488771 -0.060094 + 28 6 0 0.279176 2.147243 -0.524958 + 29 6 0 0.142026 1.575411 0.740620 + 30 6 0 -1.031600 1.781999 1.459320 + 31 6 0 -2.058036 2.547485 0.914613 + 32 6 0 -1.948380 3.100093 -0.359213 + 33 6 0 -0.759915 2.888925 -1.065455 + 34 1 0 1.188647 1.994334 -1.095974 + 35 1 0 -1.161368 1.325942 2.435252 + 36 1 0 -2.970705 2.690246 1.484927 + 37 1 0 -0.646850 3.313079 -2.058978 + 38 16 0 1.444060 0.634629 1.511630 + 39 6 0 -3.074928 3.878486 -0.982121 + 40 1 0 -3.849891 4.112248 -0.249269 + 41 1 0 -2.715219 4.815799 -1.416263 + 42 1 0 -3.539471 3.303450 -1.789855 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2621166 0.1130637 0.1022732 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3364.0927446193 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3364.0557253608 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3364.0503591824 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.63D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999934 0.011500 0.000447 -0.000518 Ang= 1.32 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38470683. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3557. + Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1843 55. + Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 3557. + Iteration 1 A^-1*A deviation from orthogonality is 2.27D-13 for 2619 2559. + Error on total polarization charges = 0.06459 + SCF Done: E(RwB97XD) = -8316.25174473 A.U. after 15 cycles + NFock= 15 Conv=0.51D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000009503 -0.000042338 0.000009295 + 2 6 0.000061744 -0.000091611 -0.000024618 + 3 6 0.000034842 0.000030135 -0.000020086 + 4 6 -0.000164264 -0.000240064 0.000036249 + 5 6 0.000046625 0.000300156 -0.000072414 + 6 6 -0.000011994 0.000072093 0.000212814 + 7 1 -0.000003317 0.000002372 -0.000015315 + 8 1 -0.000003013 0.000019876 -0.000017458 + 9 1 -0.000004041 -0.000021610 -0.000067752 + 10 1 0.000095380 -0.000000320 0.000043270 + 11 53 -0.000058288 -0.000123331 -0.000305124 + 12 6 -0.000040572 0.000125293 0.000195377 + 13 8 -0.000167317 0.000109947 0.000146946 + 14 8 0.000178719 -0.000191950 -0.000314144 + 15 6 -0.000025316 -0.000071251 0.000051927 + 16 6 0.000099307 -0.000054857 -0.000040352 + 17 6 0.000032608 0.000011719 -0.000103151 + 18 6 0.000000217 -0.000044697 0.000028607 + 19 6 -0.000017808 -0.000018958 0.000045485 + 20 6 -0.000000451 -0.000008598 0.000035164 + 21 1 0.000006483 0.000026315 0.000026465 + 22 6 0.000023994 0.000034767 -0.000002836 + 23 1 -0.000028753 0.000009988 -0.000001035 + 24 6 0.000001883 -0.000030187 0.000022868 + 25 1 0.000006738 -0.000012302 0.000010938 + 26 1 -0.000000933 -0.000006335 0.000002921 + 27 1 0.000002306 -0.000003543 0.000003603 + 28 6 0.000163962 -0.000253911 0.000249035 + 29 6 0.000186944 0.000167347 -0.000355928 + 30 6 -0.000333998 0.000109107 0.000036629 + 31 6 -0.000021253 -0.000162803 0.000119747 + 32 6 0.000394009 0.000407959 -0.000559500 + 33 6 -0.000252510 0.000060382 0.000074403 + 34 1 -0.000020571 -0.000025986 -0.000036659 + 35 1 0.000014555 0.000082914 0.000074463 + 36 1 -0.000040130 0.000002879 0.000031648 + 37 1 0.000035844 -0.000054640 0.000053276 + 38 16 0.000005990 -0.000051024 0.000015703 + 39 6 -0.000081893 -0.000036221 0.000004531 + 40 1 -0.000089102 0.000007792 0.000122798 + 41 1 -0.000007165 -0.000088630 0.000163065 + 42 1 -0.000028964 0.000054123 0.000119146 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000559500 RMS 0.000127254 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001271772 RMS 0.000212392 + Search for a local minimum. + Step number 20 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 + DE= -1.14D-06 DEPred=-1.18D-05 R= 9.72D-02 + Trust test= 9.72D-02 RLast= 4.97D-01 DXMaxT set to 1.08D-01 + ITU= -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00023 0.00400 0.00624 0.00952 0.01653 + Eigenvalues --- 0.01698 0.01730 0.01741 0.01761 0.01812 + Eigenvalues --- 0.01827 0.01865 0.01928 0.02095 0.02203 + Eigenvalues --- 0.02277 0.02318 0.02370 0.02407 0.02489 + Eigenvalues --- 0.02516 0.02550 0.02611 0.02656 0.02714 + Eigenvalues --- 0.02800 0.02836 0.02874 0.02913 0.02954 + Eigenvalues --- 0.03078 0.03438 0.04695 0.05374 0.05687 + Eigenvalues --- 0.06436 0.09079 0.10533 0.10697 0.11064 + Eigenvalues --- 0.11166 0.11215 0.11394 0.11590 0.11771 + Eigenvalues --- 0.12041 0.12199 0.12230 0.12245 0.12321 + Eigenvalues --- 0.12475 0.12599 0.12863 0.13921 0.14268 + Eigenvalues --- 0.14339 0.14649 0.17095 0.17222 0.18639 + Eigenvalues --- 0.18733 0.18849 0.19217 0.19299 0.19428 + Eigenvalues --- 0.19455 0.19540 0.19746 0.20287 0.20931 + Eigenvalues --- 0.21764 0.21954 0.24164 0.25290 0.26197 + Eigenvalues --- 0.27781 0.28157 0.28967 0.30670 0.32377 + Eigenvalues --- 0.32919 0.33650 0.34214 0.34329 0.34684 + Eigenvalues --- 0.35842 0.36038 0.36089 0.36107 0.36155 + Eigenvalues --- 0.36191 0.36249 0.36271 0.36295 0.36346 + Eigenvalues --- 0.36467 0.36565 0.37245 0.39898 0.41960 + Eigenvalues --- 0.42304 0.42491 0.42581 0.42810 0.44839 + Eigenvalues --- 0.47373 0.47408 0.47780 0.47798 0.48034 + Eigenvalues --- 0.48291 0.51580 0.51643 0.51713 0.55279 + Eigenvalues --- 0.58937 0.76178 0.79392 1.37134 3.56536 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 + RFO step: Lambda=-6.05370502D-05. + DidBck=T Rises=F RFO-DIIS coefs: 0.42296 0.69976 -0.23597 0.03570 0.07754 + Iteration 1 RMS(Cart)= 0.04629834 RMS(Int)= 0.00269954 + Iteration 2 RMS(Cart)= 0.00281373 RMS(Int)= 0.00001053 + Iteration 3 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000497 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62772 -0.00005 -0.00008 -0.00001 -0.00010 2.62762 + R2 2.62742 -0.00004 -0.00001 -0.00008 -0.00009 2.62733 + R3 2.04944 -0.00001 -0.00003 -0.00001 -0.00004 2.04940 + R4 2.62517 0.00004 0.00001 -0.00003 -0.00002 2.62515 + R5 2.04978 -0.00002 -0.00004 -0.00001 -0.00005 2.04973 + R6 2.63700 -0.00007 -0.00006 -0.00005 -0.00011 2.63689 + R7 2.04861 -0.00001 -0.00002 -0.00002 -0.00004 2.04857 + R8 2.63181 0.00008 0.00013 0.00004 0.00017 2.63198 + R9 2.89804 0.00000 -0.00016 -0.00003 -0.00019 2.89785 + R10 2.62387 0.00023 0.00020 0.00014 0.00034 2.62421 + R11 4.05947 0.00008 0.00050 -0.00050 -0.00001 4.05947 + R12 2.04619 0.00009 0.00007 0.00008 0.00015 2.04634 + R13 4.04429 0.00004 0.00201 -0.00049 0.00153 4.04582 + R14 2.37434 -0.00021 -0.00001 0.00006 0.00005 2.37439 + R15 2.34862 -0.00031 -0.00043 -0.00000 -0.00044 2.34818 + R16 2.53477 0.00013 0.00043 0.00010 0.00053 2.53529 + R17 2.83295 0.00002 -0.00009 0.00021 0.00012 2.83307 + R18 3.41513 0.00012 0.00006 0.00122 0.00127 3.41641 + R19 2.64441 0.00002 0.00004 0.00004 0.00009 2.64450 + R20 2.64122 -0.00004 0.00011 0.00001 0.00012 2.64134 + R21 2.62502 0.00000 0.00003 0.00002 0.00005 2.62506 + R22 2.05011 0.00002 -0.00006 0.00002 -0.00004 2.05007 + R23 2.62969 0.00003 -0.00008 0.00004 -0.00004 2.62965 + R24 2.04941 -0.00000 -0.00003 -0.00000 -0.00003 2.04938 + R25 2.63222 -0.00000 -0.00011 0.00003 -0.00008 2.63213 + R26 2.05022 -0.00000 -0.00001 0.00001 0.00000 2.05022 + R27 2.62761 -0.00002 0.00001 -0.00000 0.00001 2.62762 + R28 2.05021 0.00000 -0.00001 0.00002 0.00000 2.05021 + R29 2.04978 0.00000 -0.00000 0.00001 0.00001 2.04979 + R30 2.63716 -0.00016 -0.00005 -0.00046 -0.00050 2.63666 + R31 2.61980 0.00035 0.00021 0.00053 0.00074 2.62054 + R32 2.04979 0.00000 0.00007 -0.00003 0.00004 2.04983 + R33 2.62978 0.00024 0.00000 0.00055 0.00056 2.63034 + R34 3.36712 0.00022 0.00008 0.00018 0.00027 3.36739 + R35 2.62954 -0.00018 -0.00006 -0.00046 -0.00052 2.62901 + R36 2.05039 -0.00001 -0.00010 0.00005 -0.00005 2.05034 + R37 2.63211 0.00008 0.00012 0.00041 0.00052 2.63263 + R38 2.05155 0.00005 0.00002 0.00008 0.00010 2.05165 + R39 2.64279 -0.00008 0.00014 -0.00050 -0.00036 2.64243 + R40 2.84278 0.00007 0.00004 0.00006 0.00010 2.84288 + R41 2.05258 -0.00007 -0.00010 -0.00005 -0.00015 2.05242 + R42 2.06343 0.00015 0.00015 0.00021 0.00036 2.06378 + R43 2.06701 -0.00010 0.00081 -0.00019 0.00062 2.06763 + R44 2.06914 -0.00010 -0.00095 -0.00005 -0.00100 2.06814 + A1 2.09120 -0.00002 0.00014 -0.00007 0.00007 2.09127 + A2 2.10441 0.00002 0.00007 0.00005 0.00012 2.10453 + A3 2.08757 0.00001 -0.00020 0.00002 -0.00018 2.08739 + A4 2.09367 0.00002 -0.00013 -0.00004 -0.00017 2.09350 + A5 2.09578 0.00000 0.00018 0.00006 0.00025 2.09602 + A6 2.09368 -0.00003 -0.00004 -0.00002 -0.00007 2.09361 + A7 2.11994 0.00004 0.00006 0.00008 0.00014 2.12008 + A8 2.10780 0.00003 0.00023 0.00012 0.00034 2.10814 + A9 2.05544 -0.00007 -0.00029 -0.00020 -0.00048 2.05495 + A10 2.04535 0.00001 0.00022 0.00006 0.00028 2.04563 + A11 2.08830 0.00001 0.00004 0.00007 0.00010 2.08841 + A12 2.14886 -0.00003 -0.00017 -0.00007 -0.00024 2.14862 + A13 2.13628 -0.00011 -0.00031 -0.00026 -0.00057 2.13570 + A14 2.11259 0.00024 -0.00064 0.00060 -0.00004 2.11256 + A15 2.03425 -0.00013 0.00098 -0.00031 0.00066 2.03491 + A16 2.07912 0.00005 0.00012 0.00020 0.00032 2.07945 + A17 2.09845 -0.00007 -0.00060 0.00007 -0.00053 2.09791 + A18 2.10559 0.00002 0.00049 -0.00027 0.00022 2.10581 + A19 2.03442 -0.00042 -0.00640 0.00010 -0.00630 2.02813 + A20 2.00493 0.00003 0.00027 -0.00011 0.00016 2.00509 + A21 2.04409 0.00023 0.00052 0.00019 0.00072 2.04481 + A22 2.23387 -0.00026 -0.00077 -0.00009 -0.00086 2.23301 + A23 2.18740 0.00097 -0.00327 -0.00009 -0.00336 2.18404 + A24 2.01589 -0.00014 0.00088 0.00034 0.00121 2.01710 + A25 2.30559 0.00076 0.00035 0.00072 0.00107 2.30666 + A26 1.96169 -0.00062 -0.00122 -0.00106 -0.00227 1.95942 + A27 2.11250 0.00002 0.00083 0.00030 0.00113 2.11363 + A28 2.10126 -0.00003 -0.00065 -0.00011 -0.00076 2.10050 + A29 2.06901 0.00000 -0.00012 -0.00018 -0.00029 2.06872 + A30 2.10660 -0.00000 0.00002 0.00009 0.00010 2.10670 + A31 2.08718 0.00003 0.00023 0.00001 0.00024 2.08742 + A32 2.08934 -0.00002 -0.00024 -0.00010 -0.00034 2.08901 + A33 2.10751 0.00000 0.00006 0.00015 0.00020 2.10771 + A34 2.08073 -0.00003 -0.00021 -0.00019 -0.00040 2.08032 + A35 2.09493 0.00003 0.00015 0.00005 0.00020 2.09512 + A36 2.09926 0.00000 0.00006 0.00002 0.00008 2.09934 + A37 2.08809 0.00000 -0.00003 -0.00001 -0.00004 2.08806 + A38 2.09583 -0.00001 -0.00003 -0.00002 -0.00004 2.09579 + A39 2.09808 0.00000 0.00002 -0.00003 -0.00001 2.09807 + A40 2.08849 -0.00000 -0.00004 0.00002 -0.00002 2.08847 + A41 2.09660 0.00000 0.00002 0.00001 0.00003 2.09663 + A42 2.08576 -0.00000 -0.00003 -0.00005 -0.00008 2.08568 + A43 2.09794 -0.00000 0.00002 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22 C 7.246239 8.332609 10.386916 10.792563 6.313793 + 23 H 5.483334 6.719558 8.765513 9.133221 4.517357 + 24 C 7.991018 9.030224 10.985655 11.357153 7.133560 + 25 H 8.374794 9.377770 11.042541 11.287875 7.705441 + 26 H 7.853594 8.883681 11.033008 11.504672 6.866661 + 27 H 9.051694 10.027844 12.023935 12.436225 8.174989 + 28 C 4.697027 6.243555 6.762972 6.074415 4.816478 + 29 C 3.654241 4.959118 5.639566 5.377984 3.783141 + 30 C 3.519426 4.468537 4.630832 4.368155 3.981442 + 31 C 4.479128 5.445842 5.001441 4.154523 5.116804 + 32 C 5.362908 6.636578 6.232616 5.006854 5.924651 + 33 C 5.433779 6.958743 7.002538 5.901308 5.772976 + 34 H 5.203518 6.848116 7.621018 6.983109 5.126158 + 35 H 3.116576 3.590481 3.824975 4.102691 3.616761 + 36 H 4.830452 5.479747 4.577671 3.698026 5.602599 + 37 H 6.353137 7.982034 8.001963 6.722066 6.653963 + 38 S 3.431614 4.486523 5.922625 6.273630 3.062652 + 39 C 6.585767 7.804467 7.005852 5.421133 7.251767 + 40 H 6.736467 7.714519 6.610976 5.024315 7.505870 + 41 H 7.485269 8.687026 7.978895 6.491719 8.075328 + 42 H 6.747677 8.149482 7.306444 5.440208 7.434738 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.386553 0.000000 + 13 O 2.806781 1.256474 0.000000 + 14 O 4.585456 1.242604 2.245608 0.000000 + 15 C 2.140954 5.380556 4.891628 6.515234 0.000000 + 16 C 3.112852 5.961761 5.710397 7.001793 1.341619 + 17 C 4.471338 7.439491 7.126966 8.471860 2.404969 + 18 C 5.489414 8.200480 7.954411 9.125157 3.544632 + 19 C 5.062204 8.264775 7.845908 9.378497 2.963044 + 20 C 6.745710 9.563430 9.266277 10.498507 4.704013 + 21 H 5.489960 7.851943 7.706367 8.671310 3.812442 + 22 C 6.406973 9.622103 9.177568 10.722830 4.287059 + 23 H 4.698351 7.966828 7.502887 9.136036 2.787809 + 24 C 7.145472 10.211065 9.822057 11.235032 5.010243 + 25 H 7.575443 10.226146 9.971595 11.089076 5.611344 + 26 H 7.032482 10.324118 9.825739 11.465787 4.981195 + 27 H 8.203161 11.287087 10.879170 12.308353 6.065873 + 28 C 3.667620 4.821504 4.834912 5.439275 3.511104 + 29 C 3.567929 4.658910 4.904685 5.324503 3.430916 + 30 C 4.177417 4.236509 4.829118 4.663953 4.555504 + 31 C 4.778626 3.970445 4.681767 4.057248 5.494938 + 32 C 4.852604 4.141904 4.592347 4.184708 5.555881 + 33 C 4.321871 4.566679 4.665703 4.907851 4.656159 + 34 H 3.737312 5.506922 5.299973 6.233615 3.090710 + 35 H 4.580389 4.550956 5.273647 4.971900 4.951632 + 36 H 5.532324 4.118738 5.047294 3.933687 6.425304 + 37 H 4.821989 5.113448 5.028792 5.402154 5.110586 + 38 S 3.810830 5.745387 5.879212 6.599177 2.885220 + 39 C 5.964905 4.581247 5.069761 4.243054 6.883621 + 40 H 6.538327 4.698854 5.412062 4.135690 7.581158 + 41 H 6.739722 5.631777 6.027461 5.312383 7.434085 + 42 H 5.767399 4.183561 4.515124 3.798006 6.899873 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499194 0.000000 + 18 C 2.524564 1.399411 0.000000 + 19 C 2.513731 1.397736 2.404245 0.000000 + 20 C 3.801303 2.423482 1.389124 2.776590 0.000000 + 21 H 2.731276 2.152906 1.084848 3.389559 2.144637 + 22 C 3.796663 2.424829 2.778112 1.391550 2.404359 + 23 H 2.707091 2.146742 3.386708 1.084484 3.861036 + 24 C 4.304711 2.806134 2.412709 2.411856 1.392866 + 25 H 4.666888 3.402444 2.144123 3.861497 1.084930 + 26 H 4.659205 3.403433 3.862972 2.146552 3.390335 + 27 H 5.389357 3.890834 3.395797 3.396180 2.153335 + 28 C 3.169342 4.143775 4.176181 5.452590 5.475917 + 29 C 2.839117 3.982567 4.198305 5.258237 5.561704 + 30 C 4.061992 5.267522 5.500281 6.490914 6.843641 + 31 C 5.179736 6.389124 6.526218 7.650452 7.852493 + 32 C 5.384839 6.511290 6.537905 7.802805 7.818489 + 33 C 4.508369 5.499306 5.463400 6.789520 6.702614 + 34 H 2.776871 3.488086 3.442369 4.767144 4.675003 + 35 H 4.383090 5.572663 5.897384 6.697170 7.212435 + 36 H 6.124062 7.360878 7.521595 8.594934 8.843025 + 37 H 5.090909 5.941138 5.812602 7.189815 6.946727 + 38 S 1.807886 2.751370 3.188551 3.902985 4.506827 + 39 C 6.825569 7.937715 7.916271 9.220965 9.153478 + 40 H 7.481860 8.652190 8.666643 9.934139 9.929304 + 41 H 7.290293 8.256911 8.057945 9.579502 9.205458 + 42 H 7.050484 8.209809 8.297207 9.422451 9.541055 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862943 0.000000 + 23 H 4.285338 2.150240 0.000000 + 24 C 3.393066 1.390477 3.394107 0.000000 + 25 H 2.462979 3.389661 4.945946 2.152196 0.000000 + 26 H 4.947804 1.084926 2.471366 2.150554 4.290151 + 27 H 4.287900 2.152114 4.291583 1.084701 2.482361 + 28 C 3.457817 6.505178 5.816576 6.519949 5.847410 + 29 C 3.569340 6.401516 5.526349 6.534213 6.027688 + 30 C 4.834814 7.663826 6.667357 7.821598 7.264886 + 31 C 5.758333 8.810993 7.840726 8.904933 8.183421 + 32 C 5.719163 8.906205 8.061428 8.918043 8.080624 + 33 C 4.672464 7.824922 7.125239 7.791978 6.967878 + 34 H 2.810840 5.725021 5.222926 5.691467 5.062794 + 35 H 5.325254 7.880259 6.796348 8.110568 7.676778 + 36 H 6.754378 9.773876 8.737394 9.889535 9.163138 + 37 H 5.034912 8.138403 7.567737 8.036131 7.140774 + 38 S 2.906948 5.038094 4.172119 5.290394 5.142191 + 39 C 7.065276 10.305961 9.472209 10.280493 9.346079 + 40 H 7.808522 11.055767 10.145050 11.058514 10.128871 + 41 H 7.136613 10.566337 9.936312 10.403083 9.275724 + 42 H 7.525050 10.538192 9.598717 10.595855 9.795385 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482188 0.000000 + 28 C 7.497019 7.517977 0.000000 + 29 C 7.364430 7.568553 1.395259 0.000000 + 30 C 8.600238 8.849376 2.405896 1.391914 0.000000 + 31 C 9.769099 9.918754 2.774012 2.411674 1.391213 + 32 C 9.887301 9.904447 2.428502 2.811619 2.425872 + 33 C 8.812855 8.758355 1.386730 2.408725 2.770192 + 34 H 6.718853 6.665482 1.084723 2.154854 3.391810 + 35 H 8.766135 9.133193 3.392756 2.152464 1.084995 + 36 H 10.716153 10.902890 3.859616 3.389357 2.141318 + 37 H 9.116827 8.950668 2.137923 3.388171 3.856233 + 38 S 5.953645 6.332118 2.791457 1.781944 2.729525 + 39 C 11.286415 11.242703 3.803880 4.315737 3.810820 + 40 H 12.032095 12.034708 4.583905 4.827435 4.024504 + 41 H 11.579186 11.309914 4.141443 4.825795 4.471289 + 42 H 11.476687 11.568570 4.156232 4.799665 4.420528 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393127 0.000000 + 33 C 2.392275 1.398313 0.000000 + 34 H 3.858698 3.406737 2.144470 0.000000 + 35 H 2.146569 3.402477 3.854809 4.293940 0.000000 + 36 H 1.085686 2.148246 3.381131 4.944312 2.457287 + 37 H 3.379531 2.151377 1.086096 2.456600 4.940786 + 38 S 4.034972 4.592297 4.072311 2.952027 2.849646 + 39 C 2.528697 1.504388 2.521037 4.664946 4.673523 + 40 H 2.635553 2.156351 3.428442 5.536277 4.694892 + 41 H 3.272525 2.154848 2.817666 4.878371 5.374506 + 42 H 3.227240 2.151342 2.852613 4.906464 5.297840 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283585 0.000000 + 38 S 4.870201 4.929127 0.000000 + 39 C 2.737035 2.719240 6.096602 0.000000 + 40 H 2.386516 3.777791 6.568986 1.092107 0.000000 + 41 H 3.532252 2.732849 6.578219 1.094140 1.771500 + 42 H 3.462254 2.809729 6.559873 1.094412 1.768689 + 41 42 + 41 H 0.000000 + 42 H 1.763010 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.784438 -1.740209 2.861709 + 2 6 0 -3.109372 -1.321490 2.810250 + 3 6 0 -3.671365 -0.945946 1.596612 + 4 6 0 -2.933042 -0.971861 0.412847 + 5 6 0 -1.598805 -1.361141 0.502946 + 6 6 0 -1.020256 -1.760839 1.700416 + 7 1 0 -1.339525 -2.049117 3.801263 + 8 1 0 -3.707736 -1.297668 3.714632 + 9 1 0 -4.705604 -0.626184 1.539339 + 10 1 0 0.014327 -2.078767 1.734703 + 11 53 0 -0.324965 -1.358629 -1.226792 + 12 6 0 -3.615945 -0.623059 -0.915135 + 13 8 0 -3.020376 -1.037778 -1.940822 + 14 8 0 -4.687904 0.002481 -0.854559 + 15 6 0 1.752390 -0.982732 -0.870445 + 16 6 0 2.240871 -0.229924 0.126854 + 17 6 0 3.727362 -0.035224 0.122322 + 18 6 0 4.289252 1.243214 0.213028 + 19 6 0 4.583007 -1.132808 -0.007477 + 20 6 0 5.665838 1.418984 0.151523 + 21 1 0 3.641593 2.106727 0.321557 + 22 6 0 5.962400 -0.957468 -0.061712 + 23 1 0 4.160044 -2.130088 -0.058872 + 24 6 0 6.508991 0.318792 0.014608 + 25 1 0 6.082134 2.419151 0.210146 + 26 1 0 6.610218 -1.822490 -0.157275 + 27 1 0 7.584107 0.456877 -0.025805 + 28 6 0 0.281946 2.183203 -0.492952 + 29 6 0 0.138950 1.572795 0.753524 + 30 6 0 -1.041556 1.750915 1.469140 + 31 6 0 -2.067908 2.527242 0.940565 + 32 6 0 -1.950829 3.121460 -0.314027 + 33 6 0 -0.757059 2.936531 -1.018296 + 34 1 0 1.195704 2.051363 -1.062416 + 35 1 0 -1.175505 1.265150 2.430028 + 36 1 0 -2.985777 2.647438 1.507825 + 37 1 0 -0.638870 3.390986 -1.997636 + 38 16 0 1.442754 0.620871 1.508016 + 39 6 0 -3.073332 3.925938 -0.910673 + 40 1 0 -3.911300 4.014078 -0.215880 + 41 1 0 -2.738379 4.933939 -1.173127 + 42 1 0 -3.442687 3.456124 -1.827510 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2610862 0.1130205 0.1021810 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3362.7247163574 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3362.6878428364 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3362.6824712579 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.09D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.58D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999943 -0.010650 -0.001011 -0.000178 Ang= -1.23 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38234700. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.32D-14 for 434. + Iteration 1 A*A^-1 deviation from orthogonality is 5.20D-15 for 2424 134. + Iteration 1 A^-1*A deviation from unit magnitude is 1.32D-14 for 434. + Iteration 1 A^-1*A deviation from orthogonality is 6.58D-15 for 2637 2549. + Error on total polarization charges = 0.06481 + SCF Done: E(RwB97XD) = -8316.25175482 A.U. after 15 cycles + NFock= 15 Conv=0.52D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000006802 0.000007398 0.000001679 + 2 6 0.000003495 -0.000013519 -0.000004461 + 3 6 0.000001641 0.000014322 -0.000025916 + 4 6 -0.000019129 0.000004668 0.000027270 + 5 6 -0.000003215 0.000061476 -0.000029296 + 6 6 -0.000040330 -0.000020731 0.000038708 + 7 1 -0.000004210 -0.000002878 -0.000009346 + 8 1 -0.000007166 0.000003869 -0.000007283 + 9 1 0.000004960 0.000004759 -0.000012211 + 10 1 0.000011230 0.000008542 0.000001061 + 11 53 0.000097205 -0.000064324 -0.000155517 + 12 6 -0.000050491 -0.000002760 0.000040597 + 13 8 -0.000076751 0.000029030 -0.000018340 + 14 8 0.000051890 0.000011162 -0.000026859 + 15 6 -0.000070948 0.000012372 0.000007323 + 16 6 0.000076160 -0.000036973 0.000085904 + 17 6 0.000006218 -0.000014352 -0.000015389 + 18 6 0.000004263 -0.000003299 0.000008471 + 19 6 -0.000002477 -0.000008795 0.000016592 + 20 6 -0.000001968 -0.000003324 0.000005865 + 21 1 0.000000278 0.000000081 0.000001086 + 22 6 0.000006643 -0.000002851 0.000000633 + 23 1 -0.000004132 0.000000150 -0.000001946 + 24 6 -0.000002356 -0.000004796 0.000002536 + 25 1 0.000002047 -0.000005300 0.000007404 + 26 1 0.000000841 -0.000003530 0.000004172 + 27 1 0.000000801 -0.000005145 0.000004575 + 28 6 -0.000060562 0.000048246 -0.000050704 + 29 6 -0.000013731 -0.000001622 0.000117678 + 30 6 0.000099502 0.000017223 -0.000004084 + 31 6 0.000005836 0.000063774 -0.000011660 + 32 6 -0.000089164 -0.000155168 0.000145745 + 33 6 0.000055054 -0.000003423 -0.000021213 + 34 1 -0.000008124 0.000003017 0.000005966 + 35 1 0.000009946 -0.000007286 -0.000003089 + 36 1 0.000011658 -0.000016890 -0.000021579 + 37 1 0.000005143 0.000000918 -0.000005717 + 38 16 -0.000033074 -0.000000709 -0.000017130 + 39 6 -0.000008286 0.000003669 -0.000032242 + 40 1 0.000069663 0.000019283 0.000001526 + 41 1 -0.000034411 0.000052124 -0.000035382 + 42 1 -0.000000754 0.000011592 -0.000015424 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000155517 RMS 0.000039148 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000371450 RMS 0.000065551 + Search for a local minimum. + Step number 21 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 18 19 20 21 + DE= -1.01D-05 DEPred=-2.91D-05 R= 3.46D-01 + Trust test= 3.46D-01 RLast= 3.55D-01 DXMaxT set to 1.08D-01 + ITU= 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 + ITU= 0 + Eigenvalues --- 0.00022 0.00496 0.00633 0.00969 0.01526 + Eigenvalues --- 0.01660 0.01724 0.01741 0.01763 0.01802 + Eigenvalues --- 0.01825 0.01866 0.01945 0.02095 0.02191 + Eigenvalues --- 0.02308 0.02342 0.02354 0.02423 0.02474 + Eigenvalues --- 0.02533 0.02561 0.02633 0.02709 0.02723 + Eigenvalues --- 0.02765 0.02818 0.02874 0.02913 0.02952 + Eigenvalues --- 0.03053 0.03210 0.04423 0.05655 0.05753 + Eigenvalues --- 0.06758 0.09049 0.10542 0.10697 0.11126 + Eigenvalues --- 0.11166 0.11201 0.11396 0.11589 0.11767 + Eigenvalues --- 0.12136 0.12205 0.12233 0.12246 0.12467 + Eigenvalues --- 0.12541 0.12716 0.12944 0.13828 0.14354 + Eigenvalues --- 0.14555 0.15027 0.17150 0.17522 0.18614 + Eigenvalues --- 0.18745 0.18900 0.19183 0.19256 0.19370 + Eigenvalues --- 0.19456 0.19556 0.19709 0.20306 0.20928 + Eigenvalues --- 0.21871 0.23858 0.24545 0.25810 0.26227 + Eigenvalues --- 0.28147 0.28866 0.29254 0.30802 0.32446 + Eigenvalues --- 0.32927 0.33612 0.34198 0.34508 0.34700 + Eigenvalues --- 0.35814 0.36038 0.36089 0.36107 0.36155 + Eigenvalues --- 0.36203 0.36250 0.36270 0.36294 0.36346 + Eigenvalues --- 0.36466 0.36564 0.37247 0.39955 0.41785 + Eigenvalues --- 0.42299 0.42494 0.42653 0.42848 0.45262 + Eigenvalues --- 0.47398 0.47408 0.47780 0.47795 0.48033 + Eigenvalues --- 0.48440 0.51596 0.51702 0.51719 0.55276 + Eigenvalues --- 0.58470 0.76223 0.79844 1.35287 3.57189 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 + RFO step: Lambda=-1.88452811D-05. + DidBck=F Rises=F RFO-DIIS coefs: 1.36385 0.25486 0.10295 -0.26943 -0.78910 + RFO-DIIS coefs: 0.33689 + Iteration 1 RMS(Cart)= 0.05502434 RMS(Int)= 0.00441531 + Iteration 2 RMS(Cart)= 0.00464450 RMS(Int)= 0.00002666 + Iteration 3 RMS(Cart)= 0.00003516 RMS(Int)= 0.00000299 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62762 -0.00003 0.00006 -0.00002 0.00004 2.62765 + R2 2.62733 -0.00003 0.00011 -0.00010 0.00002 2.62735 + R3 2.04940 -0.00000 0.00005 -0.00002 0.00003 2.04943 + R4 2.62515 -0.00000 -0.00004 0.00003 -0.00001 2.62513 + R5 2.04973 -0.00000 0.00006 -0.00002 0.00003 2.04976 + R6 2.63689 -0.00002 0.00022 -0.00018 0.00003 2.63692 + R7 2.04857 -0.00001 0.00002 -0.00002 0.00001 2.04858 + R8 2.63198 0.00011 -0.00016 0.00006 -0.00010 2.63188 + R9 2.89785 0.00005 0.00008 -0.00002 0.00006 2.89791 + R10 2.62421 0.00004 -0.00048 0.00028 -0.00020 2.62401 + R11 4.05947 0.00004 -0.00070 0.00022 -0.00047 4.05899 + R12 2.04634 0.00001 -0.00021 0.00016 -0.00005 2.04629 + R13 4.04582 0.00001 -0.00236 -0.00006 -0.00242 4.04340 + R14 2.37439 -0.00002 0.00004 -0.00003 0.00001 2.37441 + R15 2.34818 -0.00005 0.00039 -0.00009 0.00029 2.34847 + R16 2.53529 0.00013 -0.00023 0.00008 -0.00015 2.53514 + R17 2.83307 0.00000 -0.00005 0.00007 0.00002 2.83309 + R18 3.41641 0.00005 -0.00213 0.00150 -0.00063 3.41577 + R19 2.64450 0.00000 -0.00001 0.00001 0.00000 2.64450 + R20 2.64134 -0.00000 -0.00015 0.00002 -0.00013 2.64121 + R21 2.62506 -0.00001 -0.00008 0.00003 -0.00005 2.62501 + R22 2.05007 0.00000 0.00005 0.00001 0.00006 2.05012 + R23 2.62965 0.00001 0.00006 0.00003 0.00009 2.62974 + R24 2.04938 -0.00000 0.00001 0.00001 0.00002 2.04939 + R25 2.63213 -0.00000 0.00012 -0.00001 0.00010 2.63224 + R26 2.05022 0.00000 -0.00002 0.00002 -0.00000 2.05022 + R27 2.62762 0.00000 -0.00010 0.00005 -0.00005 2.62757 + R28 2.05021 -0.00000 -0.00001 0.00001 0.00000 2.05022 + R29 2.04979 -0.00000 -0.00000 0.00001 0.00000 2.04979 + R30 2.63666 0.00004 -0.00030 0.00027 -0.00003 2.63663 + R31 2.62054 -0.00003 0.00008 -0.00017 -0.00009 2.62045 + R32 2.04983 -0.00001 -0.00001 -0.00006 -0.00007 2.04976 + R33 2.63034 -0.00008 0.00020 -0.00017 0.00003 2.63037 + R34 3.36739 -0.00002 -0.00050 0.00033 -0.00017 3.36722 + R35 2.62901 0.00001 -0.00028 0.00029 0.00000 2.62902 + R36 2.05034 0.00000 -0.00002 0.00005 0.00003 2.05037 + R37 2.63263 -0.00006 0.00032 -0.00039 -0.00007 2.63256 + R38 2.05165 -0.00002 -0.00000 -0.00002 -0.00002 2.05163 + R39 2.64243 0.00006 -0.00046 0.00029 -0.00017 2.64226 + R40 2.84288 0.00004 -0.00036 0.00030 -0.00006 2.84282 + R41 2.05242 0.00000 0.00004 0.00002 0.00006 2.05249 + R42 2.06378 -0.00005 -0.00003 -0.00010 -0.00013 2.06365 + R43 2.06763 0.00004 -0.00092 -0.00004 -0.00096 2.06667 + R44 2.06814 0.00001 0.00098 0.00012 0.00111 2.06925 + A1 2.09127 -0.00001 0.00006 -0.00015 -0.00009 2.09118 + A2 2.10453 0.00001 -0.00020 0.00015 -0.00005 2.10448 + A3 2.08739 0.00000 0.00013 -0.00000 0.00013 2.08752 + A4 2.09350 -0.00000 0.00019 -0.00007 0.00013 2.09363 + A5 2.09602 0.00000 -0.00030 0.00013 -0.00016 2.09586 + A6 2.09361 -0.00000 0.00010 -0.00007 0.00003 2.09364 + A7 2.12008 0.00004 -0.00018 0.00013 -0.00005 2.12003 + A8 2.10814 -0.00001 -0.00041 0.00025 -0.00016 2.10798 + A9 2.05495 -0.00003 0.00059 -0.00038 0.00021 2.05516 + A10 2.04563 -0.00003 -0.00036 0.00016 -0.00021 2.04542 + A11 2.08841 -0.00015 0.00009 -0.00015 -0.00007 2.08834 + A12 2.14862 0.00018 0.00013 0.00007 0.00019 2.14881 + A13 2.13570 -0.00005 0.00083 -0.00048 0.00035 2.13605 + A14 2.11256 0.00015 -0.00059 0.00104 0.00045 2.11300 + A15 2.03491 -0.00010 -0.00027 -0.00054 -0.00081 2.03410 + A16 2.07945 0.00005 -0.00052 0.00037 -0.00015 2.07930 + A17 2.09791 -0.00002 0.00042 0.00008 0.00050 2.09841 + A18 2.10581 -0.00002 0.00011 -0.00045 -0.00035 2.10546 + A19 2.02813 -0.00002 0.00275 0.00067 0.00342 2.03155 + A20 2.00509 0.00011 -0.00040 0.00015 -0.00025 2.00484 + A21 2.04481 -0.00004 -0.00053 0.00016 -0.00037 2.04444 + A22 2.23301 -0.00007 0.00091 -0.00031 0.00059 2.23360 + A23 2.18404 0.00037 0.00197 0.00070 0.00267 2.18672 + A24 2.01710 -0.00013 -0.00061 0.00024 -0.00038 2.01673 + A25 2.30666 0.00025 -0.00065 0.00029 -0.00036 2.30630 + A26 1.95942 -0.00012 0.00126 -0.00053 0.00073 1.96015 + A27 2.11363 -0.00003 -0.00112 0.00026 -0.00086 2.11277 + A28 2.10050 0.00002 0.00077 -0.00011 0.00066 2.10116 + A29 2.06872 0.00000 0.00031 -0.00014 0.00016 2.06888 + A30 2.10670 0.00000 -0.00013 0.00009 -0.00004 2.10666 + A31 2.08742 -0.00000 -0.00012 0.00001 -0.00012 2.08730 + A32 2.08901 -0.00000 0.00024 -0.00009 0.00015 2.08916 + A33 2.10771 -0.00001 -0.00022 0.00010 -0.00012 2.10759 + A34 2.08032 -0.00000 0.00036 -0.00017 0.00019 2.08051 + A35 2.09512 0.00001 -0.00014 0.00007 -0.00006 2.09506 + A36 2.09934 -0.00000 -0.00009 0.00002 -0.00007 2.09927 + A37 2.08806 0.00000 0.00005 -0.00001 0.00004 2.08809 + A38 2.09579 0.00000 0.00004 -0.00001 0.00003 2.09582 + A39 2.09807 -0.00000 0.00002 -0.00001 0.00002 2.09808 + A40 2.08847 0.00000 -0.00001 0.00003 0.00002 2.08849 + A41 2.09663 -0.00000 -0.00001 -0.00002 -0.00003 2.09659 + A42 2.08568 0.00000 0.00011 -0.00006 0.00005 2.08573 + A43 2.09798 -0.00000 -0.00004 0.00001 -0.00003 2.09795 + A44 2.09951 -0.00000 -0.00007 0.00005 -0.00002 2.09949 + A45 2.09360 -0.00002 -0.00016 0.00009 -0.00007 2.09353 + A46 2.09690 0.00002 -0.00017 0.00017 0.00001 2.09690 + A47 2.09243 0.00001 0.00034 -0.00025 0.00009 2.09252 + A48 2.08316 -0.00000 0.00027 -0.00044 -0.00018 2.08298 + A49 2.13765 0.00018 0.00060 0.00134 0.00193 2.13958 + A50 2.06147 -0.00017 -0.00072 -0.00094 -0.00166 2.05981 + A51 2.09643 0.00003 -0.00028 0.00041 0.00013 2.09656 + A52 2.09755 -0.00003 0.00030 -0.00014 0.00015 2.09770 + A53 2.08890 -0.00000 -0.00001 -0.00027 -0.00028 2.08862 + A54 2.11551 -0.00001 0.00006 -0.00006 0.00000 2.11551 + A55 2.07941 -0.00001 0.00007 -0.00008 -0.00002 2.07940 + A56 2.08790 0.00001 -0.00013 0.00014 0.00001 2.08790 + A57 2.05885 -0.00001 -0.00002 -0.00020 -0.00023 2.05862 + A58 2.12063 0.00009 0.00090 0.00054 0.00144 2.12207 + A59 2.10363 -0.00008 -0.00102 -0.00035 -0.00137 2.10226 + A60 2.11845 0.00001 0.00008 0.00021 0.00030 2.11875 + A61 2.07988 -0.00001 0.00001 -0.00019 -0.00018 2.07969 + A62 2.08485 -0.00000 -0.00009 -0.00002 -0.00011 2.08474 + A63 1.82444 0.00035 0.00062 0.00040 0.00101 1.82546 + A64 1.94267 -0.00006 0.00229 -0.00174 0.00055 1.94322 + A65 1.93839 0.00008 0.00161 0.00122 0.00283 1.94121 + A66 1.93319 0.00000 -0.00410 0.00082 -0.00328 1.92991 + A67 1.88930 -0.00001 0.00346 0.00004 0.00349 1.89279 + A68 1.88458 0.00003 -0.00290 -0.00012 -0.00303 1.88155 + A69 1.87324 -0.00004 -0.00042 -0.00022 -0.00063 1.87260 + D1 0.01805 -0.00001 0.00060 -0.00006 0.00054 0.01859 + D2 -3.13482 0.00000 -0.00006 0.00011 0.00005 -3.13477 + D3 -3.12630 -0.00001 0.00014 0.00016 0.00029 -3.12601 + D4 0.00401 0.00000 -0.00053 0.00033 -0.00020 0.00381 + D5 -0.00082 -0.00000 -0.00087 0.00055 -0.00032 -0.00114 + D6 3.13361 -0.00001 -0.00003 0.00001 -0.00002 3.13359 + D7 -3.13967 -0.00000 -0.00041 0.00034 -0.00008 -3.13975 + D8 -0.00524 -0.00001 0.00043 -0.00021 0.00022 -0.00502 + D9 -0.00480 0.00001 -0.00046 0.00014 -0.00032 -0.00512 + D10 3.13153 0.00001 -0.00014 -0.00000 -0.00014 3.13139 + D11 -3.13513 0.00000 0.00020 -0.00004 0.00017 -3.13496 + D12 0.00120 0.00000 0.00053 -0.00017 0.00035 0.00155 + D13 -0.02490 -0.00000 0.00058 -0.00069 -0.00011 -0.02500 + D14 3.08285 0.00001 -0.00433 0.00159 -0.00274 3.08010 + D15 3.12180 -0.00000 0.00028 -0.00056 -0.00028 3.12152 + D16 -0.05364 0.00001 -0.00464 0.00172 -0.00292 -0.05656 + D17 0.04300 -0.00001 -0.00085 0.00119 0.00034 0.04335 + D18 -3.09229 0.00001 0.00461 -0.00213 0.00248 -3.08981 + D19 -3.06347 -0.00002 0.00425 -0.00116 0.00309 -3.06039 + D20 0.08441 -0.00000 0.00971 -0.00449 0.00522 0.08963 + D21 -2.79426 0.00001 0.00736 -0.00268 0.00468 -2.78958 + D22 0.32376 0.00002 0.00659 -0.00273 0.00386 0.32763 + D23 0.31140 0.00002 0.00214 -0.00027 0.00187 0.31327 + D24 -2.85377 0.00003 0.00137 -0.00031 0.00105 -2.85271 + D25 -0.03073 0.00001 0.00101 -0.00115 -0.00013 -0.03086 + D26 3.11806 0.00001 0.00016 -0.00060 -0.00043 3.11763 + D27 3.10484 -0.00000 -0.00422 0.00205 -0.00217 3.10266 + D28 -0.02956 -0.00000 -0.00507 0.00260 -0.00248 -0.03204 + D29 2.61219 -0.00007 -0.01752 0.00270 -0.01483 2.59736 + D30 -0.52346 -0.00005 -0.01236 -0.00045 -0.01281 -0.53627 + D31 -0.52173 0.00021 0.01490 0.00021 0.01511 -0.50662 + D32 -3.07315 0.00022 0.00189 0.00243 0.00432 -3.06883 + D33 0.06571 0.00021 0.00166 0.00211 0.00377 0.06948 + D34 2.24806 -0.00001 -0.00738 0.00088 -0.00650 2.24156 + D35 -0.86509 -0.00000 -0.00545 0.00037 -0.00508 -0.87017 + D36 -0.89135 0.00000 -0.00719 0.00114 -0.00605 -0.89740 + D37 2.27869 0.00000 -0.00526 0.00063 -0.00463 2.27405 + D38 -0.89322 0.00019 -0.00371 -0.00019 -0.00389 -0.89711 + D39 2.24571 0.00018 -0.00394 -0.00050 -0.00444 2.24127 + D40 -3.09403 0.00000 0.00185 -0.00040 0.00145 -3.09258 + D41 0.03574 0.00000 0.00079 -0.00013 0.00066 0.03641 + D42 0.01963 0.00000 -0.00004 0.00010 0.00006 0.01969 + D43 -3.13378 -0.00000 -0.00110 0.00038 -0.00072 -3.13450 + D44 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0.000371 0.000450 YES + RMS Force 0.000066 0.000300 YES + Maximum Displacement 0.370840 0.001800 NO + RMS Displacement 0.055450 0.001200 NO + Predicted change in Energy=-1.142326D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.349232 -3.018031 2.166876 + 2 6 0 -2.702687 -2.736428 2.316331 + 3 6 0 -3.381619 -2.045850 1.320379 + 4 6 0 -2.734399 -1.615658 0.161421 + 5 6 0 -1.371039 -1.880734 0.058063 + 6 6 0 -0.674975 -2.587370 1.029805 + 7 1 0 -0.812650 -3.569058 2.931477 + 8 1 0 -3.231528 -3.064826 3.204605 + 9 1 0 -4.438880 -1.827440 1.418795 + 10 1 0 0.380703 -2.796530 0.909967 + 11 53 0 -0.232654 -1.191812 -1.628073 + 12 6 0 -3.540727 -0.928380 -0.947241 + 13 8 0 -2.994679 -0.934156 -2.078852 + 14 8 0 -4.649941 -0.462459 -0.635772 + 15 6 0 1.822532 -0.723164 -1.260943 + 16 6 0 2.322290 -0.290952 -0.093399 + 17 6 0 3.778637 0.064756 -0.105487 + 18 6 0 4.223845 1.300756 0.376640 + 19 6 0 4.719043 -0.823612 -0.634556 + 20 6 0 5.567593 1.646202 0.308853 + 21 1 0 3.509465 2.000689 0.797016 + 22 6 0 6.066365 -0.480739 -0.695429 + 23 1 0 4.388596 -1.792156 -0.993515 + 24 6 0 6.495407 0.756154 -0.227061 + 25 1 0 5.891765 2.614586 0.675208 + 26 1 0 6.781948 -1.186161 -1.104562 + 27 1 0 7.545470 1.024237 -0.272664 + 28 6 0 0.097220 1.934574 0.216309 + 29 6 0 0.126833 0.954059 1.208490 + 30 6 0 -0.989226 0.770624 2.019807 + 31 6 0 -2.123055 1.555424 1.835418 + 32 6 0 -2.178776 2.518416 0.830312 + 33 6 0 -1.046858 2.695367 0.028765 + 34 1 0 0.959740 2.088693 -0.423104 + 35 1 0 -0.988495 -0.001223 2.782367 + 36 1 0 -2.987932 1.392447 2.471120 + 37 1 0 -1.061830 3.443253 -0.758710 + 38 16 0 1.568668 -0.042116 1.530600 + 39 6 0 -3.421809 3.329105 0.583847 + 40 1 0 -4.127142 3.236883 1.412426 + 41 1 0 -3.183578 4.387840 0.448349 + 42 1 0 -3.928051 2.990348 -0.326088 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390495 0.000000 + 3 C 2.406717 1.389161 0.000000 + 4 C 2.811972 2.429150 1.395400 0.000000 + 5 C 2.396041 2.757766 2.379735 1.392731 0.000000 + 6 C 1.390332 2.406031 2.775536 2.437118 1.388568 + 7 H 1.084512 2.154975 3.393435 3.896422 3.379162 + 8 H 2.149909 1.084688 2.147358 3.407080 3.842424 + 9 H 3.394562 2.155504 1.084061 2.128637 3.356498 + 10 H 2.149781 3.389508 3.858371 3.414475 2.152445 + 11 I 4.357002 4.903594 4.397583 3.104942 2.147927 + 12 C 4.343618 3.823906 2.533013 1.533508 2.573940 + 13 O 5.007618 4.759315 3.597271 2.356059 2.845809 + 14 O 5.027968 4.204479 2.818207 2.373749 3.639246 + 15 C 5.203504 6.109643 5.957845 4.856469 3.643987 + 16 C 5.101557 6.085848 6.132945 5.233535 4.023807 + 17 C 6.400176 7.464542 7.599803 6.731617 5.507344 + 18 C 7.274342 8.248521 8.362625 7.547778 6.444074 + 19 C 7.034733 8.212715 8.422373 7.537554 6.219833 + 20 C 8.546917 9.572614 9.733593 8.921018 7.787605 + 21 H 7.118357 7.958607 8.008460 7.243466 6.279396 + 22 C 8.343963 9.542279 9.786595 8.914913 7.605439 + 23 H 6.664346 7.882450 8.111393 7.218177 5.855514 + 24 C 9.028498 10.162279 10.382747 9.537597 8.301533 + 25 H 9.294272 10.256278 10.398632 9.621313 8.563707 + 26 H 8.954002 10.201183 10.484154 9.609789 8.264703 + 27 H 10.070105 11.219190 11.461435 10.622297 9.383622 + 28 C 5.515907 5.836765 5.400469 4.541501 4.091137 + 29 C 4.344511 4.780501 4.617489 3.985781 3.406340 + 30 C 3.808561 3.914497 3.761019 3.491930 3.320229 + 31 C 4.650286 4.357435 3.849470 3.637551 3.941028 + 32 C 5.755588 5.485993 4.745473 4.224536 4.538869 + 33 C 6.107853 6.122019 5.440451 4.631450 4.587663 + 34 H 6.173976 6.648283 6.243522 5.264081 4.628218 + 35 H 3.100015 3.261439 3.470583 3.538919 3.331777 + 36 H 4.714893 4.141610 3.647065 3.801012 4.376175 + 37 H 7.098580 7.094839 6.311440 5.407098 5.395143 + 38 S 4.216048 5.110887 5.344575 4.781953 3.767062 + 39 C 6.862047 6.348962 5.425332 5.010156 5.623569 + 40 H 6.885487 6.206977 5.335873 5.201145 5.968284 + 41 H 7.820811 7.380772 6.495538 6.027112 6.537021 + 42 H 6.997556 6.424940 5.326606 4.783070 5.514828 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144533 0.000000 + 8 H 3.390234 2.485924 0.000000 + 9 H 3.859506 4.297788 2.485546 0.000000 + 10 H 1.082850 2.471314 4.287839 4.942309 0.000000 + 11 I 3.034394 5.174669 5.988006 5.232568 3.064796 + 12 C 3.856617 5.427710 4.679512 2.685725 4.724068 + 13 O 4.216384 6.066907 5.701822 3.888086 4.877979 + 14 O 4.805179 6.091061 4.851052 2.475675 5.757132 + 15 C 3.867859 5.711365 7.139190 6.899689 3.330251 + 16 C 3.939380 5.451945 7.029659 7.096545 3.324820 + 17 C 5.306346 6.596034 8.360227 8.569214 4.556760 + 18 C 6.288289 7.457115 9.090560 9.269008 5.642866 + 19 C 5.914082 7.131178 9.108995 9.438828 5.009906 + 20 C 7.577107 8.647809 10.392483 10.650243 6.855876 + 21 H 6.214017 7.366050 8.769089 8.844059 5.728458 + 22 C 7.270487 8.367377 10.408582 10.800172 6.345623 + 23 H 5.510529 6.753954 8.792621 9.151219 4.549199 + 24 C 8.010820 9.060438 10.999522 11.355282 7.162682 + 25 H 8.384996 9.395605 11.040292 11.269727 7.727037 + 26 H 7.881916 8.924445 11.062007 11.518921 6.901272 + 27 H 9.072808 10.060967 12.039748 12.434538 8.205533 + 28 C 4.658974 6.204028 6.708537 6.014559 4.790081 + 29 C 3.635457 4.930508 5.604864 5.350393 3.771007 + 30 C 3.514965 4.437923 4.598080 4.360191 3.979075 + 31 C 4.461915 5.401743 4.944704 4.120727 5.105367 + 32 C 5.326374 6.583201 6.157771 4.933645 5.899655 + 33 C 5.389590 6.908227 6.930985 5.821836 5.742419 + 34 H 5.162247 6.812101 7.568735 6.919088 5.096839 + 35 H 3.139733 3.575277 3.820359 4.135160 3.632400 + 36 H 4.823495 5.436940 4.523784 3.685148 5.597538 + 37 H 6.302131 7.927930 7.922786 6.627684 6.618178 + 38 S 3.429730 4.480229 5.914470 6.268215 3.063208 + 39 C 6.538245 7.739750 6.912809 5.321797 7.217261 + 40 H 6.781282 7.721024 6.612531 5.073913 7.548193 + 41 H 7.435370 8.665994 7.946160 6.414612 8.033204 + 42 H 6.597870 7.958848 7.043867 5.149432 7.319915 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387665 0.000000 + 13 O 2.810404 1.256481 0.000000 + 14 O 4.585743 1.242759 2.246078 0.000000 + 15 C 2.139674 5.376344 4.890708 6.507819 0.000000 + 16 C 3.113601 5.959055 5.711909 6.995398 1.341539 + 17 C 4.470759 7.434242 7.125293 8.461683 2.404629 + 18 C 5.485631 8.185981 7.945525 9.103735 3.541784 + 19 C 5.063788 8.266351 7.848550 9.375943 2.965169 + 20 C 6.741578 9.548180 9.255911 10.475532 4.701450 + 21 H 5.484211 7.831161 7.693363 8.642678 3.807928 + 22 C 6.407268 9.620811 9.177252 10.716487 4.288203 + 23 H 4.703087 7.976366 7.511782 9.142823 2.792659 + 24 C 7.143123 10.201976 9.815703 11.219218 5.009297 + 25 H 7.569826 10.205726 9.957274 11.059586 5.607844 + 26 H 7.034112 10.327092 9.828285 11.464362 4.983435 + 27 H 8.200440 11.277035 10.871631 12.291060 6.064826 + 28 C 3.644839 4.773365 4.801793 5.385847 3.496076 + 29 C 3.574924 4.652069 4.910785 5.312758 3.433158 + 30 C 4.210770 4.266163 4.871050 4.687582 4.571729 + 31 C 4.807982 3.990272 4.720090 4.069863 5.508818 + 32 C 4.857658 4.110354 4.587940 4.140251 5.558026 + 33 C 4.303278 4.505942 4.627039 4.836908 4.645762 + 34 H 3.692623 5.443496 5.245622 6.166208 3.058255 + 35 H 4.630420 4.613403 5.341029 5.030169 4.977091 + 36 H 5.574347 4.168575 5.110321 3.981926 6.445516 + 37 H 4.788230 5.029080 4.963908 5.305114 5.092231 + 38 S 3.813631 5.747267 5.886257 6.598557 2.884612 + 39 C 5.958354 4.525986 5.044581 4.167942 6.879480 + 40 H 6.635135 4.823000 5.555993 4.260701 7.630695 + 41 H 6.644696 5.507941 5.894579 5.181789 7.355622 + 42 H 5.730758 3.986512 4.398306 3.541032 6.908931 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499206 0.000000 + 18 C 2.523961 1.399411 0.000000 + 19 C 2.514161 1.397669 2.404304 0.000000 + 20 C 3.800837 2.423430 1.389096 2.776695 0.000000 + 21 H 2.730172 2.152859 1.084879 3.389566 2.144728 + 22 C 3.796913 2.424726 2.778117 1.391597 2.404419 + 23 H 2.708032 2.146803 3.386823 1.084492 3.861152 + 24 C 4.304556 2.806003 2.412683 2.411884 1.392921 + 25 H 4.666268 3.402415 2.144120 3.861601 1.084929 + 26 H 4.659656 3.403355 3.862979 2.146607 3.390380 + 27 H 5.389199 3.890705 3.395769 3.396204 2.153369 + 28 C 3.162250 4.141570 4.178094 5.449111 5.478751 + 29 C 2.839894 3.981591 4.194959 5.257883 5.557903 + 30 C 4.069241 5.267603 5.491552 6.493964 6.832707 + 31 C 5.185608 6.388988 6.517363 7.653423 7.841219 + 32 C 5.385665 6.510524 6.533151 7.803518 7.812740 + 33 C 4.503797 5.497594 5.463174 6.787402 6.702997 + 34 H 2.761876 3.484735 3.451785 4.760105 4.686563 + 35 H 4.394915 5.574011 5.886524 6.702812 7.198235 + 36 H 6.132621 7.361258 7.510325 8.599628 8.828182 + 37 H 5.083227 5.938945 5.815297 7.186101 6.951140 + 38 S 1.807550 2.751756 3.191378 3.901730 4.509378 + 39 C 6.823353 7.935841 7.912848 9.219709 9.149707 + 40 H 7.503886 8.652617 8.634838 9.946495 9.886154 + 41 H 7.245631 8.213904 8.025282 9.528029 9.171643 + 42 H 7.063132 8.246259 8.354757 9.455881 9.611303 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862980 0.000000 + 23 H 4.285387 2.150250 0.000000 + 24 C 3.393148 1.390450 3.394111 0.000000 + 25 H 2.463140 3.389715 4.946062 2.152265 0.000000 + 26 H 4.947844 1.084928 2.471375 2.150512 4.290185 + 27 H 4.288008 2.152077 4.291567 1.084702 2.482420 + 28 C 3.461937 6.503514 5.811032 6.520894 5.852329 + 29 C 3.564680 6.400124 5.527490 6.531364 6.022971 + 30 C 4.821462 7.662883 6.675995 7.814625 7.249564 + 31 C 5.744721 8.810093 7.849251 8.897783 8.167328 + 32 C 5.711850 8.905344 8.064598 8.914317 8.072604 + 33 C 4.672565 7.823685 7.122294 7.791775 6.969139 + 34 H 2.827992 5.723090 5.209933 5.697167 5.080130 + 35 H 5.308570 7.880105 6.810127 8.101795 7.656406 + 36 H 6.737117 9.773236 8.749774 9.880221 9.141550 + 37 H 5.039645 8.137130 7.561202 8.038345 7.148098 + 38 S 2.911682 5.037546 4.169626 5.291443 5.145768 + 39 C 7.060644 10.304217 9.471948 10.277589 9.341389 + 40 H 7.760456 11.053115 10.178289 11.030888 10.065249 + 41 H 7.114554 10.515357 9.879733 10.359927 9.249743 + 42 H 7.586662 10.586463 9.616882 10.660671 9.877883 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482112 0.000000 + 28 C 7.494617 7.519590 0.000000 + 29 C 7.363512 7.565376 1.395245 0.000000 + 30 C 8.601269 8.840858 2.405774 1.391931 0.000000 + 31 C 9.770304 9.909921 2.773966 2.411778 1.391215 + 32 C 9.887477 9.900004 2.428585 2.811772 2.425841 + 33 C 8.811407 8.758518 1.386684 2.408620 2.769875 + 34 H 6.714697 6.672896 1.084685 2.154814 3.391694 + 35 H 8.768813 9.122135 3.392748 2.152583 1.085010 + 36 H 10.718455 10.891119 3.859564 3.389421 2.141301 + 37 H 9.114601 8.953965 2.137796 3.388049 3.855953 + 38 S 5.952411 6.333327 2.792817 1.781856 2.728130 + 39 C 11.285168 11.239539 3.803073 4.315539 3.811203 + 40 H 12.037724 11.999383 4.579513 4.832099 4.037061 + 41 H 11.523573 11.267038 4.103168 4.829853 4.513193 + 42 H 11.521863 11.640882 4.196625 4.789936 4.366588 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393088 0.000000 + 33 C 2.391999 1.398222 0.000000 + 34 H 3.858616 3.406757 2.144452 0.000000 + 35 H 2.146413 3.402333 3.854520 4.293997 0.000000 + 36 H 1.085675 2.148206 3.380897 4.944229 2.457018 + 37 H 3.379289 2.151251 1.086129 2.456463 4.940549 + 38 S 4.034088 4.592392 4.073119 2.954336 2.847399 + 39 C 2.529651 1.504358 2.519947 4.663748 4.673927 + 40 H 2.650017 2.156660 3.419928 5.528461 4.713085 + 41 H 3.327348 2.156448 2.757913 4.817944 5.434142 + 42 H 3.160558 2.149406 2.917912 4.971206 5.220439 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283395 0.000000 + 38 S 4.868794 4.930341 0.000000 + 39 C 2.738739 2.717534 6.096420 0.000000 + 40 H 2.412587 3.761989 6.573284 1.092036 0.000000 + 41 H 3.619704 2.617451 6.586321 1.093633 1.773262 + 42 H 3.355814 2.933855 6.546530 1.094998 1.767159 + 41 42 + 41 H 0.000000 + 42 H 1.762662 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.805385 -1.643768 2.897848 + 2 6 0 -3.126082 -1.215031 2.824223 + 3 6 0 -3.677140 -0.873848 1.595526 + 4 6 0 -2.931658 -0.944259 0.418054 + 5 6 0 -1.601576 -1.341911 0.529652 + 6 6 0 -1.034068 -1.708147 1.742881 + 7 1 0 -1.369338 -1.926378 3.849773 + 8 1 0 -3.729861 -1.157095 3.723468 + 9 1 0 -4.708091 -0.546976 1.521479 + 10 1 0 -0.002647 -2.033981 1.793569 + 11 53 0 -0.314799 -1.402215 -1.189115 + 12 6 0 -3.604096 -0.635946 -0.925233 + 13 8 0 -3.007566 -1.093325 -1.932060 + 14 8 0 -4.670204 0.001847 -0.892299 + 15 6 0 1.758755 -1.006821 -0.839485 + 16 6 0 2.245040 -0.227695 0.138378 + 17 6 0 3.730180 -0.023307 0.124064 + 18 6 0 4.282549 1.261460 0.175208 + 19 6 0 4.593537 -1.117785 0.023026 + 20 6 0 5.657480 1.445737 0.103139 + 21 1 0 3.628517 2.122829 0.260335 + 22 6 0 5.971402 -0.933716 -0.041392 + 23 1 0 4.178072 -2.119320 0.002057 + 24 6 0 6.508484 0.348295 -0.004745 + 25 1 0 6.066337 2.450305 0.130530 + 26 1 0 6.625490 -1.796250 -0.114004 + 27 1 0 7.582355 0.493211 -0.053539 + 28 6 0 0.261401 2.138540 -0.544211 + 29 6 0 0.136538 1.580849 0.728620 + 30 6 0 -1.030895 1.795067 1.455726 + 31 6 0 -2.062862 2.553304 0.912036 + 32 6 0 -1.965191 3.092251 -0.368858 + 33 6 0 -0.783188 2.874186 -1.083240 + 34 1 0 1.165563 1.980017 -1.122055 + 35 1 0 -1.150709 1.351320 2.438568 + 36 1 0 -2.970143 2.702457 1.489346 + 37 1 0 -0.678897 3.287906 -2.082057 + 38 16 0 1.444782 0.649788 1.501040 + 39 6 0 -3.099777 3.861407 -0.988702 + 40 1 0 -3.850353 4.132226 -0.243158 + 41 1 0 -2.742106 4.776970 -1.468128 + 42 1 0 -3.594902 3.262189 -1.759941 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2623359 0.1130301 0.1022818 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3364.5239110065 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3364.4869000411 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3364.4815418371 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.60D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999914 0.013100 0.000479 -0.000947 Ang= 1.51 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38685843. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1721. + Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1744 1721. + Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3570. + Iteration 1 A^-1*A deviation from orthogonality is 5.11D-15 for 2614 2571. + Error on total polarization charges = 0.06462 + SCF Done: E(RwB97XD) = -8316.25174295 A.U. after 15 cycles + NFock= 15 Conv=0.47D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.36 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000037043 -0.000015215 -0.000002011 + 2 6 0.000028505 -0.000026229 -0.000006330 + 3 6 0.000008555 0.000032695 -0.000008528 + 4 6 -0.000055888 -0.000049650 0.000052660 + 5 6 -0.000058694 0.000163797 -0.000033655 + 6 6 0.000018458 -0.000031811 0.000127468 + 7 1 -0.000000923 -0.000000608 -0.000012474 + 8 1 -0.000003047 0.000013167 -0.000012829 + 9 1 -0.000011139 -0.000015759 -0.000032614 + 10 1 0.000036545 -0.000007429 0.000038881 + 11 53 -0.000015241 -0.000077840 -0.000284934 + 12 6 -0.000057726 0.000006887 0.000087488 + 13 8 -0.000136557 0.000100146 0.000103862 + 14 8 0.000154756 -0.000247480 -0.000258906 + 15 6 0.000010343 -0.000011614 0.000152950 + 16 6 -0.000001636 -0.000035536 -0.000053951 + 17 6 0.000018614 0.000033115 -0.000044673 + 18 6 -0.000016003 -0.000025883 -0.000006147 + 19 6 -0.000016786 -0.000015162 0.000030413 + 20 6 0.000010235 -0.000017952 0.000011214 + 21 1 0.000002036 0.000001595 0.000028680 + 22 6 -0.000001323 0.000014454 -0.000010138 + 23 1 -0.000009013 -0.000003904 -0.000002770 + 24 6 -0.000002841 -0.000013749 0.000028527 + 25 1 0.000003892 -0.000011082 0.000006510 + 26 1 -0.000006229 -0.000005067 -0.000000536 + 27 1 0.000000167 -0.000006195 0.000006687 + 28 6 0.000189230 -0.000160883 0.000250802 + 29 6 0.000125770 0.000041072 -0.000296771 + 30 6 -0.000306703 0.000068499 0.000062413 + 31 6 0.000036259 -0.000162927 0.000151673 + 32 6 0.000316172 0.000329352 -0.000499201 + 33 6 -0.000210070 0.000042055 0.000063807 + 34 1 0.000010105 -0.000024567 -0.000029610 + 35 1 -0.000024727 0.000022745 0.000047115 + 36 1 -0.000021052 -0.000004656 0.000022537 + 37 1 0.000019783 -0.000047373 0.000030611 + 38 16 0.000062305 0.000082035 -0.000076615 + 39 6 -0.000095330 -0.000015074 0.000072025 + 40 1 -0.000070478 0.000025984 0.000071076 + 41 1 0.000015942 -0.000054582 0.000124034 + 42 1 0.000016692 0.000110629 0.000101262 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000499201 RMS 0.000104555 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001500097 RMS 0.000249265 + Search for a local minimum. + Step number 22 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + DE= 1.19D-05 DEPred=-1.14D-05 R=-1.04D+00 + Trust test=-1.04D+00 RLast= 4.42D-01 DXMaxT set to 5.42D-02 + ITU= -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 + ITU= 1 0 + Eigenvalues --- 0.00027 0.00497 0.00650 0.01066 0.01653 + Eigenvalues --- 0.01709 0.01735 0.01758 0.01796 0.01819 + Eigenvalues --- 0.01854 0.01870 0.01976 0.02094 0.02217 + Eigenvalues --- 0.02307 0.02326 0.02374 0.02422 0.02487 + Eigenvalues --- 0.02548 0.02611 0.02658 0.02695 0.02715 + Eigenvalues --- 0.02765 0.02814 0.02874 0.02914 0.02950 + Eigenvalues --- 0.02975 0.03554 0.04794 0.05660 0.05770 + Eigenvalues --- 0.06578 0.08981 0.10540 0.10697 0.11144 + Eigenvalues --- 0.11168 0.11210 0.11390 0.11587 0.11767 + Eigenvalues --- 0.12131 0.12203 0.12233 0.12246 0.12468 + Eigenvalues --- 0.12545 0.12733 0.12940 0.13849 0.14340 + Eigenvalues --- 0.14537 0.15014 0.17147 0.18070 0.18622 + Eigenvalues --- 0.18752 0.18912 0.19168 0.19262 0.19374 + Eigenvalues --- 0.19463 0.19562 0.19828 0.20302 0.20981 + Eigenvalues --- 0.21865 0.23763 0.24516 0.25656 0.26374 + Eigenvalues --- 0.28182 0.28876 0.29153 0.30779 0.32463 + Eigenvalues --- 0.32938 0.33704 0.34151 0.34442 0.34703 + Eigenvalues --- 0.35820 0.36038 0.36088 0.36107 0.36155 + Eigenvalues --- 0.36202 0.36251 0.36270 0.36311 0.36348 + Eigenvalues --- 0.36466 0.36569 0.37197 0.39947 0.41837 + Eigenvalues --- 0.42298 0.42492 0.42605 0.42837 0.45188 + Eigenvalues --- 0.47398 0.47453 0.47772 0.47798 0.48026 + Eigenvalues --- 0.48353 0.51597 0.51675 0.51706 0.55287 + Eigenvalues --- 0.58157 0.76434 0.79805 1.30919 3.54845 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 + RFO step: Lambda=-5.50732384D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.44740 0.55260 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.03229504 RMS(Int)= 0.00135930 + Iteration 2 RMS(Cart)= 0.00141434 RMS(Int)= 0.00000234 + Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000053 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62765 -0.00001 -0.00002 -0.00000 -0.00002 2.62763 + R2 2.62735 -0.00004 -0.00001 -0.00009 -0.00009 2.62725 + R3 2.04943 -0.00000 -0.00001 -0.00001 -0.00003 2.04940 + R4 2.62513 0.00002 0.00001 0.00001 0.00002 2.62515 + R5 2.04976 -0.00001 -0.00002 -0.00002 -0.00003 2.04973 + R6 2.63692 -0.00002 -0.00002 -0.00006 -0.00008 2.63684 + R7 2.04858 0.00000 -0.00001 -0.00002 -0.00002 2.04856 + R8 2.63188 0.00003 0.00005 -0.00004 0.00001 2.63189 + R9 2.89791 -0.00001 -0.00003 -0.00008 -0.00011 2.89780 + R10 2.62401 0.00019 0.00011 0.00019 0.00030 2.62432 + R11 4.05899 0.00012 0.00026 0.00004 0.00030 4.05929 + R12 2.04629 0.00003 0.00003 0.00007 0.00010 2.04639 + R13 4.04340 0.00010 0.00134 -0.00073 0.00061 4.04400 + R14 2.37441 -0.00015 -0.00001 -0.00001 -0.00001 2.37439 + R15 2.34847 -0.00030 -0.00016 -0.00017 -0.00033 2.34815 + R16 2.53514 0.00009 0.00008 0.00020 0.00028 2.53542 + R17 2.83309 -0.00002 -0.00001 0.00011 0.00010 2.83319 + R18 3.41577 0.00005 0.00035 0.00050 0.00085 3.41662 + R19 2.64450 -0.00002 -0.00000 0.00002 0.00002 2.64452 + R20 2.64121 -0.00003 0.00007 0.00003 0.00010 2.64131 + R21 2.62501 0.00000 0.00003 0.00001 0.00004 2.62505 + R22 2.05012 0.00001 -0.00003 -0.00000 -0.00003 2.05009 + R23 2.62974 -0.00001 -0.00005 0.00000 -0.00004 2.62969 + R24 2.04939 0.00000 -0.00001 -0.00001 -0.00001 2.04938 + R25 2.63224 -0.00001 -0.00006 -0.00001 -0.00007 2.63217 + R26 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 + R27 2.62757 -0.00001 0.00003 -0.00001 0.00002 2.62759 + R28 2.05022 -0.00000 -0.00000 0.00000 0.00000 2.05022 + R29 2.04979 -0.00000 -0.00000 0.00000 0.00000 2.04979 + R30 2.63663 -0.00015 0.00002 -0.00035 -0.00034 2.63629 + R31 2.62045 0.00023 0.00005 0.00042 0.00047 2.62092 + R32 2.04976 0.00002 0.00004 0.00002 0.00006 2.04982 + R33 2.63037 0.00025 -0.00002 0.00041 0.00039 2.63076 + R34 3.36722 0.00009 0.00009 -0.00010 -0.00001 3.36721 + R35 2.62902 -0.00012 -0.00000 -0.00033 -0.00033 2.62868 + R36 2.05037 0.00001 -0.00001 0.00001 -0.00000 2.05037 + R37 2.63256 0.00018 0.00004 0.00038 0.00042 2.63297 + R38 2.05163 0.00003 0.00001 0.00005 0.00006 2.05169 + R39 2.64226 -0.00010 0.00009 -0.00032 -0.00023 2.64203 + R40 2.84282 0.00009 0.00003 0.00018 0.00022 2.84304 + R41 2.05249 -0.00005 -0.00003 -0.00007 -0.00010 2.05238 + R42 2.06365 0.00009 0.00007 0.00009 0.00017 2.06382 + R43 2.06667 -0.00007 0.00053 -0.00003 0.00050 2.06716 + R44 2.06925 -0.00012 -0.00061 -0.00015 -0.00076 2.06848 + A1 2.09118 -0.00002 0.00005 -0.00004 0.00000 2.09119 + A2 2.10448 0.00001 0.00002 0.00007 0.00010 2.10458 + A3 2.08752 0.00000 -0.00007 -0.00003 -0.00010 2.08741 + A4 2.09363 0.00002 -0.00007 -0.00001 -0.00008 2.09354 + A5 2.09586 -0.00000 0.00009 0.00006 0.00015 2.09601 + A6 2.09364 -0.00002 -0.00002 -0.00005 -0.00007 2.09357 + A7 2.12003 0.00002 0.00003 0.00003 0.00006 2.12009 + A8 2.10798 0.00001 0.00009 0.00018 0.00027 2.10825 + A9 2.05516 -0.00003 -0.00011 -0.00021 -0.00032 2.05484 + A10 2.04542 0.00001 0.00012 0.00007 0.00018 2.04560 + A11 2.08834 -0.00001 0.00004 0.00010 0.00014 2.08847 + A12 2.14881 -0.00001 -0.00011 -0.00015 -0.00025 2.14856 + A13 2.13605 -0.00008 -0.00019 -0.00016 -0.00036 2.13570 + A14 2.11300 0.00019 -0.00025 0.00048 0.00023 2.11323 + A15 2.03410 -0.00012 0.00045 -0.00030 0.00015 2.03425 + A16 2.07930 0.00003 0.00008 0.00011 0.00019 2.07949 + A17 2.09841 -0.00006 -0.00027 -0.00008 -0.00035 2.09806 + A18 2.10546 0.00003 0.00019 -0.00003 0.00016 2.10562 + A19 2.03155 -0.00021 -0.00189 -0.00224 -0.00413 2.02741 + A20 2.00484 0.00006 0.00014 0.00013 0.00027 2.00511 + A21 2.04444 0.00013 0.00020 0.00016 0.00036 2.04480 + A22 2.23360 -0.00020 -0.00033 -0.00029 -0.00062 2.23298 + A23 2.18672 0.00150 -0.00148 -0.00017 -0.00164 2.18507 + A24 2.01673 -0.00036 0.00021 0.00047 0.00067 2.01740 + A25 2.30630 0.00099 0.00020 0.00068 0.00087 2.30717 + A26 1.96015 -0.00063 -0.00040 -0.00114 -0.00154 1.95861 + A27 2.11277 0.00002 0.00048 0.00033 0.00081 2.11358 + A28 2.10116 -0.00004 -0.00037 -0.00017 -0.00054 2.10062 + A29 2.06888 0.00002 -0.00009 -0.00013 -0.00022 2.06866 + A30 2.10666 -0.00001 0.00002 0.00006 0.00009 2.10675 + A31 2.08730 0.00001 0.00007 0.00006 0.00013 2.08742 + A32 2.08916 -0.00000 -0.00008 -0.00012 -0.00020 2.08895 + A33 2.10759 -0.00001 0.00007 0.00009 0.00016 2.10775 + A34 2.08051 -0.00000 -0.00010 -0.00015 -0.00025 2.08026 + A35 2.09506 0.00001 0.00004 0.00006 0.00009 2.09515 + A36 2.09927 0.00000 0.00004 0.00002 0.00006 2.09934 + A37 2.08809 0.00000 -0.00002 -0.00001 -0.00003 2.08806 + A38 2.09582 -0.00000 -0.00002 -0.00002 -0.00003 2.09579 + A39 2.09808 -0.00000 -0.00001 -0.00001 -0.00001 2.09807 + A40 2.08849 -0.00000 -0.00001 -0.00001 -0.00002 2.08847 + A41 2.09659 0.00001 0.00002 0.00002 0.00003 2.09663 + A42 2.08573 -0.00000 -0.00003 -0.00004 -0.00007 2.08566 + A43 2.09795 -0.00000 0.00002 0.00001 0.00003 2.09798 + A44 2.09949 0.00000 0.00001 0.00003 0.00004 2.09953 + A45 2.09353 0.00006 0.00004 0.00016 0.00020 2.09373 + A46 2.09690 -0.00004 -0.00000 -0.00001 -0.00001 2.09689 + A47 2.09252 -0.00002 -0.00005 -0.00014 -0.00019 2.09233 + A48 2.08298 -0.00006 0.00010 -0.00025 -0.00015 2.08283 + A49 2.13958 -0.00012 -0.00107 0.00076 -0.00031 2.13927 + A50 2.05981 0.00016 0.00092 -0.00060 0.00032 2.06013 + A51 2.09656 0.00000 -0.00007 0.00017 0.00010 2.09666 + A52 2.09770 0.00004 -0.00008 -0.00003 -0.00011 2.09759 + A53 2.08862 -0.00004 0.00015 -0.00012 0.00003 2.08865 + A54 2.11551 0.00005 -0.00000 0.00003 0.00003 2.11554 + A55 2.07940 -0.00003 0.00001 0.00002 0.00003 2.07942 + A56 2.08790 -0.00003 -0.00000 -0.00002 -0.00002 2.08788 + A57 2.05862 -0.00005 0.00013 -0.00011 0.00001 2.05864 + A58 2.12207 -0.00038 -0.00079 -0.00091 -0.00170 2.12037 + A59 2.10226 0.00043 0.00076 0.00105 0.00181 2.10407 + A60 2.11875 -0.00001 -0.00016 0.00003 -0.00013 2.11862 + A61 2.07969 -0.00002 0.00010 -0.00020 -0.00010 2.07959 + A62 2.08474 0.00003 0.00006 0.00017 0.00023 2.08497 + A63 1.82546 0.00126 -0.00056 0.00093 0.00037 1.82583 + A64 1.94322 0.00002 -0.00030 -0.00036 -0.00067 1.94255 + A65 1.94121 -0.00010 -0.00156 -0.00002 -0.00158 1.93963 + A66 1.92991 0.00014 0.00181 0.00054 0.00236 1.93226 + A67 1.89279 -0.00004 -0.00193 -0.00054 -0.00246 1.89033 + A68 1.88155 -0.00004 0.00167 0.00019 0.00187 1.88342 + A69 1.87260 0.00001 0.00035 0.00019 0.00054 1.87315 + D1 0.01859 0.00001 -0.00030 0.00000 -0.00030 0.01829 + D2 -3.13477 -0.00002 -0.00003 -0.00006 -0.00009 -3.13486 + D3 -3.12601 0.00003 -0.00016 0.00006 -0.00011 -3.12612 + D4 0.00381 -0.00000 0.00011 -0.00001 0.00010 0.00392 + D5 -0.00114 0.00005 0.00018 0.00032 0.00049 -0.00065 + D6 3.13359 0.00002 0.00001 0.00034 0.00035 3.13394 + D7 -3.13975 0.00003 0.00004 0.00026 0.00030 -3.13945 + D8 -0.00502 -0.00000 -0.00012 0.00028 0.00016 -0.00486 + D9 -0.00512 -0.00004 0.00018 -0.00011 0.00007 -0.00506 + D10 3.13139 -0.00007 0.00008 -0.00059 -0.00051 3.13088 + D11 -3.13496 -0.00001 -0.00009 -0.00005 -0.00014 -3.13510 + D12 0.00155 -0.00004 -0.00019 -0.00052 -0.00072 0.00084 + D13 -0.02500 0.00001 0.00006 -0.00010 -0.00004 -0.02504 + D14 3.08010 -0.00012 0.00152 0.00047 0.00199 3.08209 + D15 3.12152 0.00004 0.00016 0.00036 0.00052 3.12204 + D16 -0.05656 -0.00009 0.00161 0.00093 0.00254 -0.05401 + D17 0.04335 0.00005 -0.00019 0.00042 0.00023 0.04358 + D18 -3.08981 -0.00011 -0.00137 -0.00180 -0.00317 -3.09298 + D19 -3.06039 0.00019 -0.00171 -0.00017 -0.00188 -3.06227 + D20 0.08963 0.00003 -0.00289 -0.00239 -0.00528 0.08436 + D21 -2.78958 0.00002 -0.00259 -0.00441 -0.00700 -2.79657 + D22 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5.083068 + 35 H 5.318148 7.878140 6.801000 8.104585 7.666239 + 36 H 6.749650 9.774966 8.743884 9.887091 9.155848 + 37 H 5.046688 8.147612 7.570441 8.048889 7.157235 + 38 S 2.907570 5.036601 4.170731 5.289102 5.141600 + 39 C 7.069785 10.312673 9.477727 10.287408 9.352335 + 40 H 7.792574 11.060627 10.164349 11.052877 10.107426 + 41 H 7.131090 10.550466 9.916858 10.390833 9.270288 + 42 H 7.562493 10.570790 9.615230 10.636912 9.844640 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482193 0.000000 + 28 C 7.501807 7.526980 0.000000 + 29 C 7.365580 7.569904 1.395066 0.000000 + 30 C 8.600883 8.846459 2.405690 1.392137 0.000000 + 31 C 9.771711 9.917894 2.773931 2.411874 1.391038 + 32 C 9.892835 9.909495 2.428608 2.811959 2.425900 + 33 C 8.819646 8.768345 1.386933 2.408820 2.769960 + 34 H 6.725025 6.680119 1.084717 2.154673 3.391696 + 35 H 8.764870 9.125787 3.392616 2.152699 1.085009 + 36 H 10.718227 10.899246 3.859562 3.389571 2.141187 + 37 H 9.125524 8.964997 2.137912 3.388082 3.855981 + 38 S 5.951918 6.330705 2.792426 1.781850 2.728548 + 39 C 11.293449 11.250060 3.804251 4.316097 3.810711 + 40 H 12.040696 12.026102 4.582698 4.828663 4.027331 + 41 H 11.561655 11.298273 4.124723 4.827690 4.489792 + 42 H 11.508015 11.613777 4.175844 4.797641 4.398465 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393310 0.000000 + 33 C 2.392097 1.398103 0.000000 + 34 H 3.858611 3.406731 2.144585 0.000000 + 35 H 2.146271 3.402455 3.854608 4.293944 0.000000 + 36 H 1.085710 2.148423 3.380985 4.944255 2.456906 + 37 H 3.379453 2.151244 1.086075 2.456423 4.940576 + 38 S 4.034189 4.592446 4.073096 2.953874 2.848050 + 39 C 2.528739 1.504472 2.521248 4.665247 4.673222 + 40 H 2.638925 2.156355 3.426167 5.534204 4.699214 + 41 H 3.297130 2.155621 2.791515 4.851780 5.400773 + 42 H 3.198966 2.150891 2.882346 4.936817 5.265675 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283584 0.000000 + 38 S 4.869037 4.930059 0.000000 + 39 C 2.736966 2.719753 6.096793 0.000000 + 40 H 2.392901 3.774068 6.569283 1.092125 0.000000 + 41 H 3.571414 2.682801 6.581205 1.093895 1.771972 + 42 H 3.416308 2.865482 6.557236 1.094593 1.768105 + 41 42 + 41 H 0.000000 + 42 H 1.762899 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.783285 -1.693200 2.881345 + 2 6 0 -3.107905 -1.274482 2.822188 + 3 6 0 -3.668889 -0.918332 1.602251 + 4 6 0 -2.929782 -0.963672 0.419589 + 5 6 0 -1.595782 -1.351850 0.516937 + 6 6 0 -1.018372 -1.732907 1.721079 + 7 1 0 -1.339209 -1.987264 3.826043 + 8 1 0 -3.706922 -1.235811 3.725621 + 9 1 0 -4.703031 -0.599417 1.538935 + 10 1 0 0.015929 -2.051195 1.760942 + 11 53 0 -0.320002 -1.379465 -1.211038 + 12 6 0 -3.611761 -0.637044 -0.914461 + 13 8 0 -3.014012 -1.066308 -1.932870 + 14 8 0 -4.685416 -0.013485 -0.864887 + 15 6 0 1.755195 -0.994095 -0.858016 + 16 6 0 2.242234 -0.226390 0.128667 + 17 6 0 3.728280 -0.027934 0.121249 + 18 6 0 4.286812 1.253156 0.193590 + 19 6 0 4.586891 -1.125004 0.007900 + 20 6 0 5.662959 1.431646 0.130258 + 21 1 0 3.636854 2.116498 0.289084 + 22 6 0 5.965875 -0.946860 -0.048162 + 23 1 0 4.166537 -2.124024 -0.029102 + 24 6 0 6.509088 0.331785 0.009869 + 25 1 0 6.076593 2.433657 0.174489 + 26 1 0 6.616005 -1.811496 -0.130667 + 27 1 0 7.583865 0.472093 -0.031937 + 28 6 0 0.265797 2.163120 -0.523602 + 29 6 0 0.134822 1.578816 0.736415 + 30 6 0 -1.037965 1.774613 1.460488 + 31 6 0 -2.068070 2.542199 0.926933 + 32 6 0 -1.962955 3.110440 -0.340886 + 33 6 0 -0.777059 2.908411 -1.053296 + 34 1 0 1.173391 2.017995 -1.099644 + 35 1 0 -1.162719 1.309792 2.432918 + 36 1 0 -2.979291 2.676965 1.501634 + 37 1 0 -0.667565 3.343061 -2.042563 + 38 16 0 1.443489 0.640662 1.499466 + 39 6 0 -3.091931 3.901397 -0.943578 + 40 1 0 -3.889665 4.070831 -0.217183 + 41 1 0 -2.743708 4.873539 -1.304531 + 42 1 0 -3.522535 3.371282 -1.798968 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2613728 0.1130265 0.1021965 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.2014544747 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.1645538624 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.1591842800 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.09D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.56D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999978 -0.006673 -0.000581 0.000104 Ang= -0.77 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38449200. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3572. + Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 2457 1703. + Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3580. + Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3064 2397. + Error on total polarization charges = 0.06477 + SCF Done: E(RwB97XD) = -8316.25176392 A.U. after 15 cycles + NFock= 15 Conv=0.35D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000640 0.000014811 -0.000001073 + 2 6 -0.000018131 -0.000000030 -0.000006611 + 3 6 -0.000000587 -0.000007789 -0.000004052 + 4 6 0.000028208 0.000090797 0.000004427 + 5 6 -0.000009100 -0.000063458 -0.000018189 + 6 6 0.000011127 0.000016785 0.000031042 + 7 1 -0.000003505 -0.000004621 -0.000006219 + 8 1 -0.000005381 -0.000001145 -0.000006007 + 9 1 -0.000001918 0.000002564 0.000000815 + 10 1 -0.000014424 -0.000001936 0.000008413 + 11 53 0.000036923 0.000030179 -0.000114471 + 12 6 -0.000045998 -0.000055461 0.000014918 + 13 8 -0.000055015 0.000033750 -0.000019787 + 14 8 0.000092783 0.000100567 0.000009620 + 15 6 -0.000001815 0.000042334 0.000101924 + 16 6 0.000023681 -0.000015772 0.000037572 + 17 6 0.000021753 -0.000025576 0.000005986 + 18 6 -0.000018824 0.000005944 -0.000003318 + 19 6 -0.000006740 -0.000010891 0.000003845 + 20 6 0.000006222 -0.000010411 -0.000002669 + 21 1 -0.000001411 -0.000007175 0.000003606 + 22 6 -0.000007384 -0.000008486 -0.000001524 + 23 1 0.000005947 -0.000005565 -0.000006023 + 24 6 -0.000006530 0.000000114 0.000006045 + 25 1 -0.000000125 -0.000006716 0.000005841 + 26 1 -0.000002453 -0.000003400 0.000002864 + 27 1 -0.000000215 -0.000006067 0.000003860 + 28 6 -0.000030521 0.000013918 -0.000100255 + 29 6 -0.000063760 0.000000172 0.000195318 + 30 6 0.000053839 -0.000039888 -0.000010243 + 31 6 -0.000013231 0.000040992 -0.000015481 + 32 6 -0.000074867 -0.000069834 0.000111522 + 33 6 0.000062564 -0.000005862 -0.000015033 + 34 1 0.000006536 -0.000004250 -0.000006051 + 35 1 0.000013214 0.000001595 0.000010458 + 36 1 0.000011629 -0.000005166 -0.000016378 + 37 1 0.000007297 0.000004208 -0.000005952 + 38 16 0.000004888 0.000007853 -0.000134629 + 39 6 -0.000009855 -0.000032175 -0.000002955 + 40 1 0.000027790 -0.000013818 -0.000021852 + 41 1 0.000008831 0.000013926 -0.000013748 + 42 1 -0.000032083 -0.000015017 -0.000025555 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000195318 RMS 0.000038651 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000713716 RMS 0.000119799 + Search for a local minimum. + Step number 23 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 + DE= -2.10D-05 DEPred=-2.90D-05 R= 7.24D-01 + TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 9.1093D-02 7.4901D-01 + Trust test= 7.24D-01 RLast= 2.50D-01 DXMaxT set to 9.11D-02 + ITU= 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 + ITU= 0 1 0 + Eigenvalues --- 0.00019 0.00450 0.00684 0.01064 0.01221 + Eigenvalues --- 0.01678 0.01731 0.01745 0.01768 0.01803 + Eigenvalues --- 0.01826 0.01883 0.01964 0.01980 0.02111 + Eigenvalues --- 0.02233 0.02319 0.02353 0.02403 0.02434 + Eigenvalues --- 0.02508 0.02550 0.02647 0.02651 0.02709 + Eigenvalues --- 0.02753 0.02812 0.02879 0.02911 0.02937 + Eigenvalues --- 0.02957 0.03370 0.04462 0.05631 0.05787 + Eigenvalues --- 0.06462 0.08836 0.10541 0.10698 0.11112 + Eigenvalues --- 0.11170 0.11213 0.11382 0.11587 0.11785 + Eigenvalues --- 0.12127 0.12208 0.12233 0.12248 0.12471 + Eigenvalues --- 0.12565 0.12792 0.12993 0.13965 0.14435 + Eigenvalues --- 0.14678 0.16217 0.16936 0.17328 0.18680 + Eigenvalues --- 0.18785 0.18950 0.19100 0.19273 0.19416 + Eigenvalues --- 0.19490 0.19579 0.20081 0.20310 0.21069 + Eigenvalues --- 0.21858 0.23531 0.24810 0.26188 0.26799 + Eigenvalues --- 0.28147 0.28859 0.30667 0.32230 0.32630 + Eigenvalues --- 0.33231 0.33727 0.34145 0.34682 0.35794 + Eigenvalues --- 0.36023 0.36047 0.36107 0.36155 0.36200 + Eigenvalues --- 0.36241 0.36270 0.36308 0.36326 0.36463 + Eigenvalues --- 0.36540 0.37137 0.39836 0.41424 0.42262 + Eigenvalues --- 0.42401 0.42450 0.42847 0.44370 0.46703 + Eigenvalues --- 0.47397 0.47423 0.47786 0.47987 0.48042 + Eigenvalues --- 0.48676 0.51600 0.51712 0.52062 0.55284 + Eigenvalues --- 0.58930 0.76012 0.81421 1.21469 3.59570 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 + RFO step: Lambda=-1.93718120D-05. + DidBck=F Rises=F RFO-DIIS coefs: 0.99954 0.30685 0.45326 -0.13870 -0.35380 + RFO-DIIS coefs: 0.00426 -0.39967 0.12827 + Iteration 1 RMS(Cart)= 0.04421997 RMS(Int)= 0.00265561 + Iteration 2 RMS(Cart)= 0.00278287 RMS(Int)= 0.00000984 + Iteration 3 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000331 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62763 0.00000 0.00003 0.00001 0.00004 2.62767 + R2 2.62725 -0.00000 0.00002 -0.00005 -0.00003 2.62722 + R3 2.04940 0.00000 0.00003 -0.00001 0.00002 2.04942 + R4 2.62515 -0.00001 -0.00003 0.00001 -0.00002 2.62513 + R5 2.04973 0.00000 0.00003 -0.00001 0.00002 2.04975 + R6 2.63684 0.00001 0.00008 -0.00006 0.00002 2.63686 + R7 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 + R8 2.63189 0.00002 -0.00007 -0.00005 -0.00012 2.63177 + R9 2.89780 0.00002 0.00004 -0.00002 0.00001 2.89782 + R10 2.62432 0.00002 -0.00022 0.00017 -0.00004 2.62427 + R11 4.05929 0.00001 -0.00081 0.00065 -0.00016 4.05913 + R12 2.04639 -0.00001 -0.00007 0.00003 -0.00004 2.04635 + R13 4.04400 -0.00006 -0.00204 0.00002 -0.00202 4.04198 + R14 2.37439 -0.00001 0.00007 -0.00007 -0.00000 2.37439 + R15 2.34815 -0.00005 0.00026 -0.00014 0.00011 2.34826 + R16 2.53542 -0.00011 -0.00007 -0.00010 -0.00017 2.53525 + R17 2.83319 -0.00002 0.00011 -0.00006 0.00005 2.83323 + R18 3.41662 -0.00006 -0.00049 -0.00011 -0.00060 3.41603 + R19 2.64452 -0.00001 0.00002 -0.00006 -0.00004 2.64449 + R20 2.64131 0.00000 -0.00010 -0.00002 -0.00012 2.64119 + R21 2.62505 -0.00000 -0.00005 0.00001 -0.00003 2.62502 + R22 2.05009 -0.00000 0.00005 0.00001 0.00005 2.05015 + R23 2.62969 -0.00001 0.00008 -0.00001 0.00006 2.62976 + R24 2.04938 0.00000 0.00001 0.00001 0.00002 2.04940 + R25 2.63217 -0.00000 0.00010 -0.00004 0.00007 2.63224 + R26 2.05022 -0.00000 -0.00001 0.00000 -0.00000 2.05022 + R27 2.62759 0.00000 -0.00006 0.00003 -0.00003 2.62756 + R28 2.05022 -0.00000 0.00001 -0.00001 0.00000 2.05022 + R29 2.04979 -0.00000 0.00000 -0.00000 0.00000 2.04979 + R30 2.63629 0.00005 -0.00042 0.00021 -0.00021 2.63608 + R31 2.62092 -0.00001 0.00033 -0.00015 0.00019 2.62111 + R32 2.04982 0.00001 -0.00004 0.00002 -0.00002 2.04979 + R33 2.63076 -0.00005 0.00043 -0.00018 0.00026 2.63101 + R34 3.36721 -0.00004 -0.00017 -0.00005 -0.00022 3.36699 + R35 2.62868 -0.00002 -0.00041 0.00018 -0.00023 2.62845 + R36 2.05037 0.00001 0.00002 0.00001 0.00003 2.05040 + R37 2.63297 -0.00007 0.00037 -0.00021 0.00017 2.63315 + R38 2.05169 -0.00002 0.00004 -0.00005 -0.00001 2.05168 + R39 2.64203 0.00009 -0.00057 0.00025 -0.00032 2.64172 + R40 2.84304 -0.00001 -0.00016 0.00018 0.00002 2.84306 + R41 2.05238 0.00001 0.00001 0.00000 0.00001 2.05239 + R42 2.06382 -0.00003 0.00006 -0.00012 -0.00006 2.06375 + R43 2.06716 0.00001 -0.00079 0.00003 -0.00076 2.06640 + R44 2.06848 0.00004 0.00073 0.00006 0.00079 2.06927 + A1 2.09119 0.00000 -0.00003 -0.00004 -0.00007 2.09112 + A2 2.10458 -0.00000 -0.00008 0.00008 -0.00000 2.10458 + A3 2.08741 -0.00000 0.00011 -0.00004 0.00007 2.08749 + A4 2.09354 0.00000 0.00011 -0.00002 0.00009 2.09364 + A5 2.09601 0.00000 -0.00015 0.00006 -0.00010 2.09592 + A6 2.09357 -0.00000 0.00004 -0.00004 -0.00000 2.09357 + A7 2.12009 0.00001 -0.00005 0.00004 -0.00001 2.12007 + A8 2.10825 -0.00001 -0.00017 0.00007 -0.00010 2.10815 + A9 2.05484 -0.00000 0.00023 -0.00011 0.00012 2.05495 + A10 2.04560 -0.00002 -0.00021 0.00005 -0.00015 2.04545 + A11 2.08847 -0.00005 0.00008 -0.00016 -0.00008 2.08839 + A12 2.14856 0.00007 0.00006 0.00010 0.00016 2.14873 + A13 2.13570 0.00000 0.00036 -0.00012 0.00024 2.13594 + A14 2.11323 -0.00007 0.00020 0.00020 0.00040 2.11363 + A15 2.03425 0.00007 -0.00057 -0.00008 -0.00065 2.03359 + A16 2.07949 -0.00000 -0.00019 0.00008 -0.00010 2.07938 + A17 2.09806 -0.00001 0.00039 -0.00008 0.00031 2.09836 + A18 2.10562 0.00001 -0.00020 0.00000 -0.00020 2.10542 + A19 2.02741 -0.00022 0.00210 -0.00040 0.00171 2.02912 + A20 2.00511 0.00010 -0.00033 0.00028 -0.00005 2.00506 + A21 2.04480 -0.00004 -0.00023 -0.00001 -0.00025 2.04456 + A22 2.23298 -0.00005 0.00054 -0.00026 0.00028 2.23326 + A23 2.18507 -0.00051 0.00155 0.00077 0.00232 2.18739 + A24 2.01740 0.00011 -0.00020 -0.00001 -0.00021 2.01720 + A25 2.30717 -0.00028 0.00004 0.00017 0.00021 2.30738 + A26 1.95861 0.00017 0.00016 -0.00016 -0.00000 1.95861 + A27 2.11358 -0.00002 -0.00059 -0.00010 -0.00069 2.11289 + A28 2.10062 0.00000 0.00048 0.00001 0.00049 2.10111 + A29 2.06866 0.00002 0.00009 0.00010 0.00019 2.06885 + A30 2.10675 -0.00001 -0.00002 -0.00004 -0.00006 2.10669 + A31 2.08742 0.00000 -0.00008 -0.00000 -0.00009 2.08734 + A32 2.08895 0.00001 0.00010 0.00005 0.00014 2.08910 + A33 2.10775 -0.00001 -0.00005 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2.471190 4.287802 4.942234 0.000000 + 11 I 3.034121 5.174288 5.988109 5.232994 3.064159 + 12 C 3.856550 5.427694 4.679432 2.685507 4.724002 + 13 O 4.216200 6.067230 5.702584 3.888726 4.877535 + 14 O 4.805389 6.090960 4.850295 2.474400 5.757527 + 15 C 3.863043 5.705830 7.134902 6.897115 3.324660 + 16 C 3.933395 5.444632 7.023835 7.093012 3.318115 + 17 C 5.299814 6.587020 8.353262 8.565417 4.549276 + 18 C 6.281630 7.447432 9.083134 9.265415 5.635360 + 19 C 5.907177 7.121095 9.101171 9.434527 5.001876 + 20 C 7.569855 8.636587 10.383884 10.646331 6.847640 + 21 H 6.208046 7.357502 8.762507 8.841018 5.721884 + 22 C 7.263087 8.355859 10.399664 10.795640 6.337082 + 23 H 5.503991 6.744606 8.785175 9.146715 4.541618 + 24 C 8.003197 9.048351 10.990217 11.350918 7.153947 + 25 H 8.377777 9.384209 11.031543 11.265993 7.718897 + 26 H 7.874455 8.912529 11.052664 11.514095 6.892705 + 27 H 9.064923 10.048102 12.029783 12.430002 8.196536 + 28 C 4.640298 6.185281 6.687138 5.993367 4.774685 + 29 C 3.623721 4.915697 5.590509 5.340643 3.760875 + 30 C 3.511597 4.424858 4.586436 4.359740 3.975902 + 31 C 4.456714 5.386208 4.927496 4.115578 5.101160 + 32 C 5.314879 6.564826 6.134751 4.915432 5.891041 + 33 C 5.372019 6.888154 6.906053 5.796915 5.728769 + 34 H 5.140622 6.793257 7.546791 6.894647 5.078444 + 35 H 3.147322 3.568412 3.818904 4.148801 3.636968 + 36 H 4.824289 5.424123 4.510436 3.691339 5.597707 + 37 H 6.281990 7.906484 7.895247 6.597617 6.602405 + 38 S 3.424076 4.471760 5.908080 6.265369 3.057213 + 39 C 6.527075 7.719930 6.886199 5.300011 7.209180 + 40 H 6.790883 7.717760 6.609639 5.089899 7.556623 + 41 H 7.419716 8.651495 7.928308 6.393074 8.019814 + 42 H 6.570157 7.915655 6.981909 5.086733 7.300623 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.388465 0.000000 + 13 O 2.809232 1.256473 0.000000 + 14 O 4.587750 1.242646 2.245783 0.000000 + 15 C 2.138926 5.375627 4.888422 6.509177 0.000000 + 16 C 3.113457 5.957803 5.708883 6.996706 1.341596 + 17 C 4.470673 7.433398 7.122817 8.463585 2.405096 + 18 C 5.486014 8.185684 7.943137 9.106893 3.542495 + 19 C 5.063682 8.265553 7.846936 9.377291 2.965965 + 20 C 6.742275 9.548340 9.254313 10.479189 4.702585 + 21 H 5.484712 7.830955 7.690481 8.646393 3.808431 + 22 C 6.407555 9.620509 9.176286 10.718533 4.289375 + 23 H 4.702498 7.975073 7.510164 9.143038 2.793057 + 24 C 7.143785 10.202119 9.814736 11.222346 5.010635 + 25 H 7.570736 10.206202 9.955727 11.063969 5.609016 + 26 H 7.034346 10.326765 9.827769 11.466008 4.984630 + 27 H 8.201279 11.277440 10.871072 12.294521 6.066310 + 28 C 3.635003 4.754960 4.781992 5.371874 3.495432 + 29 C 3.576659 4.648469 4.906327 5.312807 3.436009 + 30 C 4.224630 4.277660 4.882155 4.701881 4.580132 + 31 C 4.822571 4.002506 4.733144 4.085644 5.518647 + 32 C 4.864740 4.106647 4.587122 4.139106 5.566394 + 33 C 4.298577 4.486901 4.608789 4.821044 4.649498 + 34 H 3.671630 5.417453 5.215698 6.145061 3.050362 + 35 H 4.650797 4.636421 5.362401 5.055397 4.987343 + 36 H 5.594865 4.193824 5.135066 4.012455 6.457621 + 37 H 4.777571 5.001802 4.936221 5.280378 5.093814 + 38 S 3.816016 5.747520 5.884709 6.601710 2.885461 + 39 C 5.967529 4.522961 5.046540 4.165937 6.890071 + 40 H 6.665417 4.861836 5.596363 4.307024 7.649509 + 41 H 6.631746 5.484902 5.868396 5.162316 7.349376 + 42 H 5.741908 3.959622 4.390439 3.503430 6.929796 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499282 0.000000 + 18 C 2.524108 1.399403 0.000000 + 19 C 2.514179 1.397656 2.404263 0.000000 + 20 C 3.801006 2.423444 1.389100 2.776673 0.000000 + 21 H 2.730377 2.152885 1.084890 3.389557 2.144704 + 22 C 3.796997 2.424742 2.778098 1.391607 2.404404 + 23 H 2.707887 2.146740 3.386756 1.084494 3.861131 + 24 C 4.304706 2.806032 2.412685 2.411884 1.392919 + 25 H 4.666453 3.402425 2.144127 3.861578 1.084928 + 26 H 4.659700 3.403360 3.862960 2.146610 3.390372 + 27 H 5.389356 3.890734 3.395771 3.396213 2.153367 + 28 C 3.164443 4.149960 4.191812 5.456599 5.494363 + 29 C 2.842067 3.984923 4.199985 5.260188 5.562912 + 30 C 4.073289 5.269693 5.492919 6.495270 6.833014 + 31 C 5.190582 6.393184 6.521312 7.657280 7.844801 + 32 C 5.391101 6.518196 6.542573 7.811330 7.823546 + 33 C 4.508112 5.507395 5.477431 6.797172 6.720003 + 34 H 2.761843 3.495737 3.472089 4.769739 4.709724 + 35 H 4.398995 5.573381 5.883247 6.701216 7.192509 + 36 H 6.138163 7.364507 7.512000 8.602622 8.828666 + 37 H 5.086989 5.950467 5.832962 7.198133 6.973347 + 38 S 1.807683 2.750522 3.190175 3.899579 4.507343 + 39 C 6.830170 7.945436 7.924216 9.230038 9.163173 + 40 H 7.512496 8.658037 8.634999 9.954495 9.885191 + 41 H 7.242789 8.215572 8.032276 9.528893 9.181733 + 42 H 7.079003 8.269793 8.383754 9.480305 9.645336 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862972 0.000000 + 23 H 4.285347 2.150297 0.000000 + 24 C 3.393136 1.390444 3.394135 0.000000 + 25 H 2.463098 3.389699 4.946039 2.152259 0.000000 + 26 H 4.947835 1.084929 2.471433 2.150514 4.290179 + 27 H 4.287985 2.152082 4.291612 1.084703 2.482411 + 28 C 3.477290 6.514115 5.814985 6.534941 5.869928 + 29 C 3.570872 6.403076 5.528467 6.535464 6.028607 + 30 C 4.823378 7.663284 6.677504 7.814601 7.249509 + 31 C 5.748813 8.813696 7.852956 8.901280 8.170705 + 32 C 5.721182 8.914732 8.070925 8.925050 8.084206 + 33 C 4.687306 7.836751 7.128926 7.808011 6.988174 + 34 H 2.850984 5.737813 5.214010 5.717525 5.106312 + 35 H 5.305877 7.875974 6.810147 8.095860 7.649463 + 36 H 6.738714 9.775004 8.753532 9.880883 9.141107 + 37 H 5.057444 8.154070 7.569092 8.059796 7.173410 + 38 S 2.911653 5.034852 4.167564 5.288772 5.143907 + 39 C 7.071344 10.316649 9.480755 10.291464 9.355761 + 40 H 7.757283 11.059288 10.189407 11.033064 10.060863 + 41 H 7.123167 10.519590 9.877190 10.368338 9.263313 + 42 H 7.614958 10.616233 9.636872 10.694830 9.914815 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482133 0.000000 + 28 C 7.504387 7.534706 0.000000 + 29 C 7.365917 7.569592 1.394952 0.000000 + 30 C 8.601368 8.840320 2.405597 1.392273 0.000000 + 31 C 9.773733 9.913210 2.773872 2.411954 1.390918 + 32 C 9.896751 9.911455 2.428701 2.812140 2.425912 + 33 C 8.824047 8.776184 1.387033 2.408789 2.769741 + 34 H 6.728050 6.694808 1.084704 2.154552 3.391638 + 35 H 8.764446 9.114931 3.392621 2.152934 1.085025 + 36 H 10.720171 10.891077 3.859502 3.389647 2.141072 + 37 H 9.131197 8.977747 2.137851 3.387950 3.855770 + 38 S 5.949453 6.330406 2.793600 1.781733 2.727264 + 39 C 11.297782 11.254520 3.804050 4.316063 3.810750 + 40 H 12.045513 12.000638 4.577666 4.832097 4.038515 + 41 H 11.527022 11.277312 4.097351 4.830423 4.519447 + 42 H 11.551578 11.677829 4.208276 4.791142 4.356897 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393401 0.000000 + 33 C 2.391879 1.397936 0.000000 + 34 H 3.858540 3.406768 2.144699 0.000000 + 35 H 2.146027 3.402392 3.854425 4.294034 0.000000 + 36 H 1.085704 2.148471 3.380770 4.944186 2.456557 + 37 H 3.379311 2.151115 1.086080 2.456336 4.940411 + 38 S 4.033236 4.592502 4.073897 2.955963 2.846013 + 39 C 2.529149 1.504484 2.520849 4.664884 4.673145 + 40 H 2.652676 2.156570 3.417394 5.525790 4.715578 + 41 H 3.336138 2.156780 2.748606 4.808531 5.442891 + 42 H 3.146859 2.149636 2.933555 4.988215 5.205783 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283470 0.000000 + 38 S 4.867626 4.931152 0.000000 + 39 C 2.737611 2.719288 6.096682 0.000000 + 40 H 2.418083 3.758530 6.572274 1.092091 0.000000 + 41 H 3.633425 2.599659 6.586853 1.093493 1.773184 + 42 H 3.332292 2.961623 6.548040 1.095012 1.766914 + 41 42 + 41 H 0.000000 + 42 H 1.762691 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.795377 -1.603721 2.914639 + 2 6 0 -3.117087 -1.178838 2.836816 + 3 6 0 -3.670572 -0.856219 1.604203 + 4 6 0 -2.926555 -0.941408 0.426819 + 5 6 0 -1.595443 -1.334339 0.542078 + 6 6 0 -1.025589 -1.682654 1.759635 + 7 1 0 -1.357368 -1.872058 3.869782 + 8 1 0 -3.719839 -1.109595 3.735941 + 9 1 0 -4.702495 -0.533258 1.526746 + 10 1 0 0.006528 -2.005874 1.813412 + 11 53 0 -0.310485 -1.418383 -1.177145 + 12 6 0 -3.601482 -0.653680 -0.919724 + 13 8 0 -3.002805 -1.119519 -1.921376 + 14 8 0 -4.671499 -0.022350 -0.894135 + 15 6 0 1.761267 -1.014768 -0.830821 + 16 6 0 2.245987 -0.221723 0.136654 + 17 6 0 3.730952 -0.015589 0.121268 + 18 6 0 4.281760 1.270377 0.156349 + 19 6 0 4.595797 -1.110304 0.037087 + 20 6 0 5.656662 1.455269 0.085218 + 21 1 0 3.626598 2.132095 0.228397 + 22 6 0 5.973615 -0.925532 -0.026518 + 23 1 0 4.181450 -2.112489 0.028767 + 24 6 0 6.509175 0.357463 -0.005704 + 25 1 0 6.064322 2.460584 0.100152 + 26 1 0 6.628839 -1.788225 -0.085803 + 27 1 0 7.583006 0.502957 -0.053657 + 28 6 0 0.242867 2.123050 -0.572746 + 29 6 0 0.130572 1.587473 0.710390 + 30 6 0 -1.030007 1.814825 1.445096 + 31 6 0 -2.066575 2.564456 0.898989 + 32 6 0 -1.980903 3.082553 -0.391670 + 33 6 0 -0.806523 2.851007 -1.113781 + 34 1 0 1.141127 1.954046 -1.156826 + 35 1 0 -1.140208 1.388801 2.436882 + 36 1 0 -2.967733 2.724757 1.482917 + 37 1 0 -0.711210 3.248014 -2.120195 + 38 16 0 1.445780 0.671794 1.489064 + 39 6 0 -3.121782 3.842841 -1.011211 + 40 1 0 -3.846160 4.156491 -0.256516 + 41 1 0 -2.765392 4.731607 -1.539233 + 42 1 0 -3.648369 3.219468 -1.741391 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2624541 0.1130325 0.1022699 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3364.7858961843 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3364.7488714544 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3364.7435256101 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.09D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.57D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999926 0.012118 0.000217 -0.001180 Ang= 1.40 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38793648. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3577. + Iteration 1 A*A^-1 deviation from orthogonality is 5.46D-15 for 1864 64. + Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3577. + Iteration 1 A^-1*A deviation from orthogonality is 5.45D-15 for 3088 2624. + Error on total polarization charges = 0.06463 + SCF Done: E(RwB97XD) = -8316.25172644 A.U. after 15 cycles + NFock= 15 Conv=0.36D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.35 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000026508 0.000001375 -0.000000957 + 2 6 -0.000000205 -0.000011760 -0.000015346 + 3 6 -0.000012866 0.000005972 -0.000003368 + 4 6 -0.000007221 0.000027214 0.000033817 + 5 6 -0.000012126 0.000075225 0.000022350 + 6 6 0.000014130 -0.000015487 0.000025521 + 7 1 -0.000001682 -0.000001783 -0.000007345 + 8 1 -0.000000562 0.000007686 -0.000006706 + 9 1 -0.000011338 -0.000007591 -0.000002587 + 10 1 0.000010808 -0.000012395 0.000025803 + 11 53 -0.000042949 -0.000065004 -0.000088536 + 12 6 -0.000028179 -0.000021668 0.000026463 + 13 8 -0.000068103 0.000048839 0.000048299 + 14 8 0.000090921 -0.000249969 -0.000161367 + 15 6 0.000041294 0.000028114 0.000147117 + 16 6 -0.000041763 -0.000024298 -0.000049873 + 17 6 0.000019149 0.000013376 -0.000020210 + 18 6 -0.000020855 -0.000011888 -0.000005405 + 19 6 -0.000016560 -0.000009225 0.000009947 + 20 6 0.000010472 -0.000017679 0.000000517 + 21 1 0.000004224 -0.000007007 0.000024683 + 22 6 -0.000008130 0.000010370 -0.000009655 + 23 1 0.000000619 -0.000009509 -0.000002001 + 24 6 -0.000004976 -0.000015414 0.000026108 + 25 1 0.000002168 -0.000009454 0.000003004 + 26 1 -0.000008722 -0.000005201 -0.000003831 + 27 1 0.000000117 -0.000007074 0.000004696 + 28 6 0.000207501 -0.000122550 0.000179489 + 29 6 0.000040663 -0.000006195 -0.000193595 + 30 6 -0.000249666 0.000026304 0.000086149 + 31 6 0.000029114 -0.000126847 0.000117445 + 32 6 0.000220727 0.000317634 -0.000411782 + 33 6 -0.000161176 -0.000001083 0.000051839 + 34 1 0.000007567 -0.000000764 -0.000004646 + 35 1 -0.000019659 0.000002383 0.000014054 + 36 1 -0.000015005 -0.000000991 0.000017697 + 37 1 0.000004079 -0.000027446 0.000018714 + 38 16 0.000052105 0.000140203 -0.000206660 + 39 6 -0.000039872 -0.000037774 0.000079036 + 40 1 -0.000077330 0.000021348 0.000052175 + 41 1 0.000045815 -0.000034139 0.000106912 + 42 1 0.000020964 0.000134149 0.000072035 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000411782 RMS 0.000083107 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001413044 RMS 0.000254471 + Search for a local minimum. + Step number 24 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 20 21 22 23 24 + DE= 3.75D-05 DEPred=-1.89D-05 R=-1.99D+00 + Trust test=-1.99D+00 RLast= 3.35D-01 DXMaxT set to 5.00D-02 + ITU= -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 + ITU= 1 0 1 0 + Eigenvalues --- 0.00042 0.00470 0.00685 0.00953 0.01539 + Eigenvalues --- 0.01720 0.01741 0.01759 0.01802 0.01824 + Eigenvalues --- 0.01827 0.01908 0.01930 0.02105 0.02167 + Eigenvalues --- 0.02259 0.02320 0.02398 0.02399 0.02444 + Eigenvalues --- 0.02512 0.02550 0.02628 0.02659 0.02714 + Eigenvalues --- 0.02768 0.02805 0.02879 0.02913 0.02931 + Eigenvalues --- 0.02957 0.03514 0.04807 0.05639 0.05747 + Eigenvalues --- 0.06265 0.08858 0.10538 0.10698 0.11114 + Eigenvalues --- 0.11170 0.11221 0.11389 0.11589 0.11793 + Eigenvalues --- 0.12122 0.12206 0.12233 0.12247 0.12471 + Eigenvalues --- 0.12565 0.12798 0.12976 0.13917 0.14400 + Eigenvalues --- 0.14768 0.16039 0.17134 0.18108 0.18671 + Eigenvalues --- 0.18840 0.18956 0.19242 0.19349 0.19457 + Eigenvalues --- 0.19508 0.19603 0.20070 0.20305 0.21008 + Eigenvalues --- 0.21916 0.23619 0.24877 0.26257 0.26697 + Eigenvalues --- 0.28143 0.28853 0.30445 0.32172 0.32624 + Eigenvalues --- 0.33044 0.33766 0.34161 0.34671 0.35830 + Eigenvalues --- 0.36019 0.36045 0.36106 0.36154 0.36198 + Eigenvalues --- 0.36242 0.36270 0.36297 0.36325 0.36464 + Eigenvalues --- 0.36536 0.37181 0.39832 0.41495 0.42264 + Eigenvalues --- 0.42407 0.42441 0.42828 0.44261 0.45681 + Eigenvalues --- 0.47404 0.47450 0.47784 0.47982 0.48061 + Eigenvalues --- 0.48494 0.51603 0.51711 0.52014 0.55285 + Eigenvalues --- 0.58891 0.75944 0.81013 1.20355 3.59157 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 + RFO step: Lambda=-5.47757623D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.31984 0.68016 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.03018320 RMS(Int)= 0.00133660 + Iteration 2 RMS(Cart)= 0.00138841 RMS(Int)= 0.00000225 + Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000035 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62767 0.00000 -0.00003 0.00001 -0.00002 2.62766 + R2 2.62722 -0.00002 0.00002 -0.00005 -0.00003 2.62719 + R3 2.04942 -0.00000 -0.00001 -0.00000 -0.00002 2.04940 + R4 2.62513 -0.00000 0.00001 -0.00001 0.00001 2.62513 + R5 2.04975 -0.00001 -0.00001 -0.00001 -0.00002 2.04973 + R6 2.63686 0.00000 -0.00001 -0.00002 -0.00003 2.63683 + R7 2.04856 0.00001 -0.00000 -0.00001 -0.00001 2.04855 + R8 2.63177 -0.00002 0.00008 -0.00006 0.00002 2.63179 + R9 2.89782 -0.00004 -0.00001 -0.00005 -0.00006 2.89776 + R10 2.62427 0.00008 0.00003 0.00008 0.00011 2.62438 + R11 4.05913 0.00006 0.00011 0.00001 0.00012 4.05925 + R12 2.04635 0.00001 0.00003 0.00000 0.00003 2.04638 + R13 4.04198 0.00009 0.00137 -0.00026 0.00111 4.04309 + R14 2.37439 -0.00007 0.00000 0.00000 0.00000 2.37439 + R15 2.34826 -0.00022 -0.00008 -0.00013 -0.00021 2.34805 + R16 2.53525 -0.00001 0.00012 -0.00001 0.00010 2.53535 + R17 2.83323 -0.00003 -0.00003 0.00005 0.00002 2.83325 + R18 3.41603 -0.00004 0.00041 -0.00016 0.00024 3.41627 + R19 2.64449 -0.00002 0.00002 -0.00003 -0.00000 2.64449 + R20 2.64119 -0.00002 0.00008 -0.00000 0.00008 2.64127 + R21 2.62502 0.00000 0.00002 0.00001 0.00003 2.62505 + R22 2.05015 0.00000 -0.00004 0.00000 -0.00004 2.05011 + R23 2.62976 -0.00002 -0.00004 -0.00001 -0.00006 2.62970 + R24 2.04940 0.00001 -0.00001 0.00000 -0.00001 2.04939 + R25 2.63224 -0.00001 -0.00005 -0.00002 -0.00006 2.63217 + R26 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 + R27 2.62756 -0.00001 0.00002 0.00000 0.00002 2.62758 + R28 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 + R29 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 + R30 2.63608 -0.00012 0.00015 -0.00028 -0.00013 2.63594 + R31 2.62111 0.00014 -0.00013 0.00034 0.00021 2.62132 + R32 2.04979 0.00001 0.00002 0.00001 0.00003 2.04982 + R33 2.63101 0.00021 -0.00017 0.00032 0.00015 2.63116 + R34 3.36699 0.00005 0.00015 -0.00018 -0.00003 3.36696 + R35 2.62845 -0.00003 0.00015 -0.00029 -0.00014 2.62831 + R36 2.05040 0.00001 -0.00002 0.00002 -0.00001 2.05039 + R37 2.63315 0.00020 -0.00012 0.00034 0.00022 2.63337 + R38 2.05168 0.00002 0.00001 0.00001 0.00002 2.05170 + R39 2.64172 -0.00011 0.00021 -0.00025 -0.00004 2.64168 + R40 2.84306 0.00004 -0.00002 0.00007 0.00006 2.84312 + R41 2.05239 -0.00003 -0.00001 -0.00004 -0.00005 2.05235 + R42 2.06375 0.00009 0.00004 0.00006 0.00011 2.06386 + R43 2.06640 -0.00004 0.00052 0.00002 0.00054 2.06694 + R44 2.06927 -0.00011 -0.00054 -0.00012 -0.00066 2.06861 + A1 2.09112 -0.00000 0.00005 -0.00002 0.00003 2.09115 + A2 2.10458 0.00000 0.00000 0.00004 0.00005 2.10462 + A3 2.08749 -0.00000 -0.00005 -0.00003 -0.00008 2.08741 + A4 2.09364 0.00001 -0.00006 0.00000 -0.00006 2.09358 + A5 2.09592 0.00000 0.00007 0.00002 0.00009 2.09600 + A6 2.09357 -0.00001 0.00000 -0.00002 -0.00002 2.09355 + 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Force 0.001413 0.000450 NO + RMS Force 0.000254 0.000300 YES + Maximum Displacement 0.204249 0.001800 NO + RMS Displacement 0.030202 0.001200 NO + Predicted change in Energy=-2.888559D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.330494 -3.014081 2.167187 + 2 6 0 -2.685787 -2.742673 2.318832 + 3 6 0 -3.371740 -2.058347 1.323374 + 4 6 0 -2.729939 -1.624270 0.162911 + 5 6 0 -1.364786 -1.878745 0.057242 + 6 6 0 -0.661741 -2.579606 1.028417 + 7 1 0 -0.788222 -3.560263 2.931230 + 8 1 0 -3.210598 -3.074099 3.208348 + 9 1 0 -4.430619 -1.848502 1.422843 + 10 1 0 0.395240 -2.781329 0.906912 + 11 53 0 -0.234898 -1.187334 -1.633758 + 12 6 0 -3.543201 -0.943282 -0.944456 + 13 8 0 -2.996112 -0.938240 -2.075560 + 14 8 0 -4.658250 -0.491980 -0.633186 + 15 6 0 1.820527 -0.720891 -1.266091 + 16 6 0 2.318732 -0.284369 -0.099357 + 17 6 0 3.776860 0.064440 -0.107793 + 18 6 0 4.227546 1.298382 0.374490 + 19 6 0 4.714285 -0.830487 -0.631145 + 20 6 0 5.573760 1.635316 0.312590 + 21 1 0 3.515790 2.003263 0.791012 + 22 6 0 6.063931 -0.496010 -0.686485 + 23 1 0 4.379429 -1.797614 -0.989827 + 24 6 0 6.498526 0.738769 -0.217639 + 25 1 0 5.902272 2.602089 0.679332 + 26 1 0 6.776970 -1.206511 -1.091245 + 27 1 0 7.550472 1.000157 -0.258449 + 28 6 0 0.086333 1.944051 0.205615 + 29 6 0 0.118969 0.963750 1.197401 + 30 6 0 -0.996472 0.777902 2.009740 + 31 6 0 -2.131026 1.561583 1.827864 + 32 6 0 -2.188475 2.527388 0.824963 + 33 6 0 -1.058906 2.704581 0.020695 + 34 1 0 0.947418 2.099142 -0.435551 + 35 1 0 -0.993659 0.005736 2.771989 + 36 1 0 -2.994742 1.397346 2.464881 + 37 1 0 -1.075453 3.452887 -0.766249 + 38 16 0 1.564502 -0.025631 1.523103 + 39 6 0 -3.430350 3.344008 0.591637 + 40 1 0 -4.156282 3.200526 1.394894 + 41 1 0 -3.195298 4.410270 0.526940 + 42 1 0 -3.910157 3.058233 -0.349854 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390496 0.000000 + 3 C 2.406685 1.389162 0.000000 + 4 C 2.811964 2.429150 1.395351 0.000000 + 5 C 2.396254 2.757935 2.379751 1.392683 0.000000 + 6 C 1.390251 2.405935 2.775393 2.437049 1.388762 + 7 H 1.084498 2.155050 3.393452 3.896398 3.379310 + 8 H 2.149978 1.084670 2.147288 3.407011 3.842572 + 9 H 3.394612 2.155638 1.084045 2.128384 3.356354 + 10 H 2.149564 3.389357 3.858275 3.414538 2.152740 + 11 I 4.357123 4.903968 4.398076 3.105505 2.148063 + 12 C 4.343570 3.823874 2.532947 1.533428 2.573710 + 13 O 5.008423 4.760563 3.598401 2.356319 2.845104 + 14 O 5.027627 4.203645 2.817221 2.373654 3.639603 + 15 C 5.193751 6.102961 5.954305 4.854367 3.638413 + 16 C 5.089735 6.077508 6.128021 5.230028 4.016822 + 17 C 6.382625 7.452127 7.593217 6.727812 5.499066 + 18 C 7.259678 8.240435 8.361648 7.549388 6.439640 + 19 C 7.009857 8.192672 8.409018 7.528418 6.207078 + 20 C 8.527905 9.560958 9.730715 8.921812 7.781854 + 21 H 7.110139 7.957243 8.013624 7.250010 6.279206 + 22 C 8.316349 9.520347 9.773041 8.906548 7.592820 + 23 H 6.636999 7.858603 8.093176 7.204302 5.839430 + 24 C 9.003602 10.144246 10.374041 9.533799 8.292081 + 25 H 9.277283 10.247399 10.399123 9.625168 8.560081 + 26 H 8.922761 10.175077 10.466725 9.598372 8.249794 + 27 H 10.043375 11.199650 11.452132 10.618475 9.373876 + 28 C 5.517087 5.840866 5.406186 4.546001 4.091642 + 29 C 4.343337 4.781405 4.618873 3.985510 3.403127 + 30 C 3.809921 3.917112 3.762619 3.490861 3.317481 + 31 C 4.657542 4.367542 3.859763 3.644231 3.944374 + 32 C 5.765898 5.500228 4.762090 4.238840 4.547733 + 33 C 6.114269 6.131945 5.452674 4.642362 4.593667 + 34 H 6.173182 6.650562 6.247692 5.267343 4.627387 + 35 H 3.098151 3.259202 3.466150 3.532545 3.325486 + 36 H 4.724302 4.154099 3.658822 3.807801 4.380212 + 37 H 7.105756 7.106044 6.325595 5.420164 5.402606 + 38 S 4.210307 5.106903 5.342126 4.779957 3.763444 + 39 C 6.878739 6.370656 5.452000 5.035689 5.641745 + 40 H 6.870434 6.191739 5.317553 5.179855 5.948173 + 41 H 7.828723 7.391554 6.519850 6.063394 6.566819 + 42 H 7.061385 6.501651 5.410081 4.856097 5.569416 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144384 0.000000 + 8 H 3.390176 2.486173 0.000000 + 9 H 3.859342 4.297954 2.485672 0.000000 + 10 H 1.082897 2.470867 4.287702 4.942193 0.000000 + 11 I 3.034434 5.174560 5.988377 5.232975 3.064784 + 12 C 3.856500 5.427655 4.679400 2.685337 4.724119 + 13 O 4.216402 6.067761 5.703295 3.889114 4.877847 + 14 O 4.805329 6.090692 4.849785 2.473706 5.757672 + 15 C 3.857621 5.699570 7.132349 6.897731 3.316442 + 16 C 3.927239 5.437748 7.021182 7.093472 3.308657 + 17 C 5.289909 6.573744 8.346963 8.565331 4.534687 + 18 C 6.274675 7.436483 9.081593 9.271771 5.622641 + 19 C 5.891962 7.100688 9.087313 9.427856 4.982524 + 20 C 7.560387 8.621261 10.379256 10.651631 6.832060 + 21 H 6.205709 7.352407 8.767407 8.853289 5.713457 + 22 C 7.246857 8.332437 10.384274 10.789535 6.316301 + 23 H 5.486184 6.722071 8.767131 9.134577 4.520959 + 24 C 7.989599 9.027389 10.979182 11.350390 7.134830 + 25 H 8.370071 9.370610 11.029933 11.275158 7.704569 + 26 H 7.855748 8.885527 11.032946 11.504035 6.870164 + 27 H 9.050479 10.025233 12.017440 12.429325 8.176494 + 28 C 4.658336 6.204136 6.713270 6.022288 4.787115 + 29 C 3.632277 4.929082 5.606616 5.353348 3.766475 + 30 C 3.513957 4.439841 4.601839 4.363004 3.977590 + 31 C 4.466246 5.408682 4.955881 4.132898 5.107941 + 32 C 5.334201 6.592159 6.172675 4.953088 5.904641 + 33 C 5.394059 6.913230 6.941473 5.836525 5.744139 + 34 H 5.159775 6.810031 7.571625 6.925373 5.091769 + 35 H 3.135954 3.575459 3.819765 4.131717 3.629777 + 36 H 4.829334 5.446476 4.537968 3.699069 5.601837 + 37 H 6.307373 7.933355 7.934595 6.644846 6.620261 + 38 S 3.423983 4.473450 5.910566 6.266928 3.056262 + 39 C 6.553256 7.753934 6.934519 5.352905 7.228713 + 40 H 6.764322 7.707946 6.599534 5.056553 7.532402 + 41 H 7.451762 8.666258 7.950218 6.442118 8.047077 + 42 H 6.651095 8.019755 7.124302 5.243032 7.363179 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.388152 0.000000 + 13 O 2.807408 1.256475 0.000000 + 14 O 4.588105 1.242536 2.245505 0.000000 + 15 C 2.139513 5.377963 4.889017 6.513641 0.000000 + 16 C 3.112998 5.959079 5.707933 7.000454 1.341652 + 17 C 4.470985 7.436317 7.123948 8.469754 2.405336 + 18 C 5.488647 8.194461 7.948991 9.120207 3.544392 + 19 C 5.062309 8.264197 7.845263 9.378646 2.964625 + 20 C 6.745082 9.557632 9.261164 10.493518 4.704329 + 21 H 5.488814 7.843682 7.698996 8.664267 3.811379 + 22 C 6.407066 9.620998 9.176572 10.722314 4.288706 + 23 H 4.698840 7.968690 7.504395 9.138463 2.789917 + 24 C 7.145226 10.207539 9.818980 11.232144 5.011341 + 25 H 7.574626 10.218772 9.965169 11.082445 5.611373 + 26 H 7.032849 10.324571 9.826188 11.466674 4.983245 + 27 H 8.202961 11.283490 10.876107 12.305275 6.067094 + 28 C 3.645826 4.778376 4.797168 5.398972 3.503608 + 29 C 3.573212 4.651431 4.902404 5.319024 3.435420 + 30 C 4.209183 4.263282 4.861417 4.691085 4.573066 + 31 C 4.809851 3.994289 4.715316 4.081758 5.513348 + 32 C 4.864250 4.124522 4.590849 4.164442 5.567398 + 33 C 4.308503 4.517759 4.627872 4.858070 4.656266 + 34 H 3.692491 5.448026 5.240872 6.178712 3.066709 + 35 H 4.627066 4.605732 5.329132 5.027143 4.975311 + 36 H 5.576392 4.171681 5.105935 3.991846 6.449333 + 37 H 4.794867 5.044585 4.968422 5.330677 5.104602 + 38 S 3.814861 5.746265 5.880683 6.602250 2.885921 + 39 C 5.974642 4.555565 5.063610 4.209838 6.895380 + 40 H 6.618406 4.797871 5.524439 4.242603 7.627621 + 41 H 6.690721 5.562963 5.951407 5.245777 7.396099 + 42 H 5.760276 4.062060 4.448071 3.639222 6.925461 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499292 0.000000 + 18 C 2.524520 1.399402 0.000000 + 19 C 2.513904 1.397697 2.404225 0.000000 + 20 C 3.801328 2.423473 1.389118 2.776602 0.000000 + 21 H 2.731111 2.152915 1.084871 3.389552 2.144647 + 22 C 3.796844 2.424806 2.778096 1.391576 2.404364 + 23 H 2.707272 2.146700 3.386683 1.084489 3.861053 + 24 C 4.304820 2.806109 2.412702 2.411860 1.392886 + 25 H 4.666878 3.402440 2.144128 3.861508 1.084928 + 26 H 4.659407 3.403403 3.862956 2.146569 3.390347 + 27 H 5.389473 3.890811 3.395789 3.396192 2.153346 + 28 C 3.168986 4.153451 4.194647 5.460419 5.497147 + 29 C 2.842242 3.986535 4.203519 5.261159 5.566744 + 30 C 4.070293 5.270453 5.498665 6.494146 6.839841 + 31 C 5.188647 6.394632 6.527864 7.656827 7.852720 + 32 C 5.392148 6.520841 6.548184 7.813044 7.830109 + 33 C 4.511837 5.511033 5.481710 6.800833 6.724641 + 34 H 2.770317 3.500454 3.472266 4.776010 4.709341 + 35 H 4.393259 5.572651 5.888966 6.697851 7.199664 + 36 H 6.134859 7.365452 7.519374 8.601030 8.837885 + 37 H 5.092379 5.954837 5.836521 7.203236 6.977069 + 38 S 1.807812 2.749993 3.188123 3.899963 4.505356 + 39 C 6.833340 7.949128 7.929383 9.233454 9.169051 + 40 H 7.503538 8.661862 8.657249 9.951927 9.914383 + 41 H 7.268866 8.240153 8.050200 9.558672 9.200147 + 42 H 7.073528 8.252977 8.357270 9.464791 9.612919 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862950 0.000000 + 23 H 4.285316 2.150288 0.000000 + 24 C 3.393086 1.390456 3.394126 0.000000 + 25 H 2.462998 3.389661 4.945961 2.152216 0.000000 + 26 H 4.947811 1.084927 2.471415 2.150543 4.290160 + 27 H 4.287918 2.152100 4.291615 1.084703 2.482374 + 28 C 3.479565 6.517778 5.818919 6.538201 5.872186 + 29 C 3.575491 6.404881 5.528166 6.538479 6.033170 + 30 C 4.831907 7.664318 6.673155 7.819063 7.258809 + 31 C 5.758183 8.815495 7.849179 8.906754 8.181421 + 32 C 5.728394 8.917826 8.070717 8.930294 8.092402 + 33 C 4.691810 7.840835 7.132069 7.812554 6.993018 + 34 H 2.847839 5.742516 5.222129 5.719519 5.103577 + 35 H 5.315028 7.875428 6.802456 8.099879 7.659904 + 36 H 6.749519 9.776270 8.747638 9.886949 9.154040 + 37 H 5.060236 8.159103 7.574529 8.064277 7.176504 + 38 S 2.908590 5.034719 4.168760 5.287635 5.141314 + 39 C 7.077161 10.320887 9.483140 10.296833 9.362476 + 40 H 7.788376 11.065680 10.174805 11.053752 10.101716 + 41 H 7.134573 10.548806 9.910344 10.392524 9.276774 + 42 H 7.586780 10.593791 9.628398 10.664805 9.876794 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482185 0.000000 + 28 C 7.508163 7.537882 0.000000 + 29 C 7.367287 7.572850 1.394882 0.000000 + 30 C 8.601186 8.845583 2.405668 1.392351 0.000000 + 31 C 9.774248 9.919642 2.773924 2.411921 1.390844 + 32 C 9.899144 9.917323 2.428708 2.812111 2.425957 + 33 C 8.828024 8.780909 1.387145 2.408842 2.769890 + 34 H 6.733569 6.696227 1.084719 2.154524 3.391730 + 35 H 8.762237 9.120011 3.392599 2.152919 1.085022 + 36 H 10.719723 10.898432 3.859559 3.389647 2.141015 + 37 H 9.136529 8.982223 2.137954 3.387974 3.855891 + 38 S 5.949716 6.329139 2.792921 1.781719 2.727832 + 39 C 11.301712 11.260316 3.804727 4.316276 3.810469 + 40 H 12.047359 12.025941 4.581800 4.829072 4.028839 + 41 H 11.559104 11.301207 4.117595 4.828290 4.497514 + 42 H 11.530498 11.644314 4.185914 4.797365 4.388297 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393517 0.000000 + 33 C 2.392017 1.397916 0.000000 + 34 H 3.858605 3.406774 2.144773 0.000000 + 35 H 2.146075 3.402533 3.854562 4.294001 0.000000 + 36 H 1.085712 2.148579 3.380883 4.944254 2.456670 + 37 H 3.379450 2.151121 1.086055 2.456419 4.940513 + 38 S 4.033491 4.592400 4.073519 2.954958 2.846908 + 39 C 2.528545 1.504514 2.521624 4.665796 4.672843 + 40 H 2.641072 2.156433 3.424635 5.532751 4.701624 + 41 H 3.307582 2.155866 2.780258 4.840434 5.411783 + 42 H 3.185549 2.150856 2.896897 4.952094 5.250677 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283587 0.000000 + 38 S 4.868112 4.930576 0.000000 + 39 C 2.736474 2.720523 6.096773 0.000000 + 40 H 2.396979 3.771701 6.569010 1.092147 0.000000 + 41 H 3.587973 2.661327 6.582193 1.093778 1.772093 + 42 H 3.394004 2.892176 6.556682 1.094664 1.767758 + 41 42 + 41 H 0.000000 + 42 H 1.762894 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.780167 -1.651447 2.898505 + 2 6 0 -3.104482 -1.232665 2.833006 + 3 6 0 -3.665052 -0.893989 1.607922 + 4 6 0 -2.925759 -0.956888 0.426188 + 5 6 0 -1.592048 -1.344335 0.529470 + 6 6 0 -1.015105 -1.708470 1.739098 + 7 1 0 -1.336472 -1.932185 3.847428 + 8 1 0 -3.703657 -1.180522 3.735657 + 9 1 0 -4.699052 -0.575628 1.539784 + 10 1 0 0.018933 -2.026973 1.783676 + 11 53 0 -0.315154 -1.397299 -1.197062 + 12 6 0 -3.607760 -0.650685 -0.912661 + 13 8 0 -3.009696 -1.094544 -1.924608 + 14 8 0 -4.681939 -0.027459 -0.872360 + 15 6 0 1.758307 -1.002204 -0.847524 + 16 6 0 2.243757 -0.221207 0.129416 + 17 6 0 3.729490 -0.020257 0.119874 + 18 6 0 4.285587 1.262723 0.175059 + 19 6 0 4.590109 -1.117245 0.022342 + 20 6 0 5.661469 1.442820 0.110545 + 21 1 0 3.633938 2.126090 0.258095 + 22 6 0 5.968824 -0.937379 -0.034908 + 23 1 0 4.171584 -2.117440 -0.001368 + 24 6 0 6.509672 0.342921 0.006118 + 25 1 0 6.073270 2.446083 0.141376 + 26 1 0 6.620584 -1.801889 -0.104896 + 27 1 0 7.584237 0.484582 -0.036576 + 28 6 0 0.249733 2.146027 -0.550690 + 29 6 0 0.130075 1.584661 0.720627 + 30 6 0 -1.036455 1.793633 1.451503 + 31 6 0 -2.070929 2.551962 0.913686 + 32 6 0 -1.976928 3.097929 -0.364975 + 33 6 0 -0.797676 2.882610 -1.084124 + 34 1 0 1.152170 1.990507 -1.132097 + 35 1 0 -1.152535 1.346588 2.433312 + 36 1 0 -2.976757 2.697709 1.494207 + 37 1 0 -0.696598 3.299782 -2.081754 + 38 16 0 1.444566 0.660455 1.490353 + 39 6 0 -3.112009 3.877446 -0.971196 + 40 1 0 -3.886748 4.090379 -0.231450 + 41 1 0 -2.761747 4.827204 -1.385476 + 42 1 0 -3.573900 3.315522 -1.789235 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2617163 0.1130252 0.1022098 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.7313112885 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.6943711521 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.6890019309 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.09D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.55D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999979 -0.006411 -0.000371 0.000260 Ang= -0.74 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38470683. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3574. + Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1337 186. + Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3573. + Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2142 1920. + Error on total polarization charges = 0.06473 + SCF Done: E(RwB97XD) = -8316.25176233 A.U. after 15 cycles + NFock= 15 Conv=0.25D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000006665 0.000002282 -0.000004538 + 2 6 -0.000011710 0.000005392 -0.000006907 + 3 6 -0.000007697 -0.000011362 0.000001535 + 4 6 0.000033525 0.000073286 -0.000004164 + 5 6 0.000002156 -0.000054062 -0.000005822 + 6 6 0.000010898 0.000023062 0.000013843 + 7 1 -0.000002857 -0.000000934 -0.000001111 + 8 1 -0.000002713 -0.000001819 -0.000004856 + 9 1 -0.000007437 0.000001348 0.000002269 + 10 1 -0.000006448 -0.000005171 0.000005521 + 11 53 -0.000002927 0.000002237 -0.000057007 + 12 6 0.000004087 -0.000043362 -0.000012263 + 13 8 -0.000005865 0.000010974 0.000002659 + 14 8 0.000046680 0.000110228 0.000000480 + 15 6 0.000004104 0.000022071 0.000052281 + 16 6 -0.000012831 -0.000005267 0.000009040 + 17 6 0.000005640 -0.000012815 0.000011036 + 18 6 -0.000010361 0.000005359 -0.000001521 + 19 6 -0.000003597 -0.000004274 -0.000005077 + 20 6 0.000003629 -0.000007828 -0.000001127 + 21 1 0.000001785 -0.000008204 0.000004468 + 22 6 -0.000006143 -0.000004649 -0.000001331 + 23 1 0.000006452 -0.000006270 -0.000001135 + 24 6 -0.000002444 -0.000005236 0.000003063 + 25 1 0.000000625 -0.000006199 0.000003583 + 26 1 -0.000002509 -0.000003791 0.000001088 + 27 1 0.000000405 -0.000006174 0.000003376 + 28 6 -0.000038639 0.000110030 -0.000019697 + 29 6 -0.000090760 -0.000077179 0.000140326 + 30 6 0.000085787 -0.000057987 -0.000007440 + 31 6 -0.000011039 0.000068471 -0.000031218 + 32 6 -0.000107492 -0.000083893 0.000139377 + 33 6 0.000070657 -0.000009098 -0.000022032 + 34 1 0.000008790 -0.000006821 -0.000011182 + 35 1 -0.000006288 -0.000003286 0.000004358 + 36 1 0.000004678 0.000001505 -0.000010192 + 37 1 0.000003800 0.000009977 -0.000011799 + 38 16 0.000024234 0.000023912 -0.000123070 + 39 6 0.000011189 0.000026318 0.000006555 + 40 1 0.000014490 -0.000042777 -0.000029172 + 41 1 0.000022995 0.000004184 -0.000003894 + 42 1 -0.000020184 -0.000032179 -0.000028305 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000140326 RMS 0.000036392 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000561537 RMS 0.000106328 + Search for a local minimum. + Step number 25 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 + DE= -3.59D-05 DEPred=-2.89D-05 R= 1.24D+00 + TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 8.4090D-02 7.3882D-01 + Trust test= 1.24D+00 RLast= 2.46D-01 DXMaxT set to 8.41D-02 + ITU= 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 + ITU= -1 1 0 1 0 + Eigenvalues --- 0.00047 0.00484 0.00714 0.00916 0.01462 + Eigenvalues --- 0.01712 0.01741 0.01755 0.01782 0.01803 + Eigenvalues --- 0.01825 0.01884 0.01960 0.02073 0.02116 + Eigenvalues --- 0.02236 0.02320 0.02373 0.02406 0.02433 + Eigenvalues --- 0.02509 0.02550 0.02641 0.02711 0.02767 + Eigenvalues --- 0.02777 0.02815 0.02884 0.02916 0.02955 + Eigenvalues --- 0.02965 0.03627 0.04802 0.05667 0.05879 + Eigenvalues --- 0.06610 0.08766 0.10544 0.10697 0.11122 + Eigenvalues --- 0.11170 0.11228 0.11392 0.11590 0.11782 + Eigenvalues --- 0.12131 0.12216 0.12234 0.12249 0.12471 + Eigenvalues --- 0.12573 0.12770 0.13036 0.13854 0.14629 + Eigenvalues --- 0.14804 0.15900 0.16910 0.17305 0.18684 + Eigenvalues --- 0.18805 0.18953 0.19189 0.19261 0.19402 + Eigenvalues --- 0.19484 0.19582 0.20104 0.20249 0.21413 + Eigenvalues --- 0.21961 0.23839 0.24724 0.26240 0.26419 + Eigenvalues --- 0.28164 0.28898 0.30928 0.32143 0.32608 + Eigenvalues --- 0.33125 0.33723 0.34096 0.34660 0.35807 + Eigenvalues --- 0.36009 0.36038 0.36108 0.36156 0.36203 + Eigenvalues --- 0.36244 0.36270 0.36290 0.36324 0.36470 + Eigenvalues --- 0.36542 0.37161 0.39731 0.41186 0.42141 + Eigenvalues --- 0.42301 0.42535 0.42811 0.43422 0.47350 + Eigenvalues --- 0.47432 0.47695 0.47788 0.47997 0.48097 + Eigenvalues --- 0.49029 0.51631 0.51722 0.52601 0.55457 + Eigenvalues --- 0.58698 0.75355 0.81214 1.29193 3.80570 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 + RFO step: Lambda=-3.63640240D-06. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 43 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.19920 0.00000 0.04894 0.00000 0.00000 + En-DIIS coefs: 0.40691 0.34494 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.02193416 RMS(Int)= 0.00044720 + Iteration 2 RMS(Cart)= 0.00047654 RMS(Int)= 0.00000063 + Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000058 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62766 0.00003 0.00001 0.00000 0.00001 2.62766 + R2 2.62719 0.00002 0.00010 0.00000 0.00010 2.62729 + R3 2.04940 0.00000 0.00001 0.00000 0.00001 2.04941 + R4 2.62513 0.00000 -0.00001 0.00000 -0.00001 2.62513 + R5 2.04973 0.00000 0.00001 0.00000 0.00001 2.04974 + R6 2.63683 0.00001 0.00010 0.00000 0.00010 2.63693 + R7 2.04855 0.00001 0.00004 0.00000 0.00004 2.04859 + R8 2.63179 -0.00006 0.00013 0.00000 0.00013 2.63192 + R9 2.89776 0.00000 0.00013 0.00000 0.00013 2.89789 + R10 2.62438 0.00000 -0.00009 0.00000 -0.00009 2.62429 + R11 4.05925 -0.00003 0.00101 0.00000 0.00101 4.06026 + R12 2.04638 -0.00000 -0.00009 0.00000 -0.00009 2.04629 + R13 4.04309 -0.00008 0.00113 0.00000 0.00113 4.04422 + R14 2.37439 -0.00001 -0.00010 0.00000 -0.00010 2.37429 + R15 2.34805 -0.00000 0.00021 0.00000 0.00021 2.34826 + R16 2.53535 -0.00010 -0.00039 0.00000 -0.00039 2.53496 + R17 2.83325 -0.00002 -0.00027 0.00000 -0.00027 2.83298 + R18 3.41627 -0.00003 -0.00053 0.00000 -0.00053 3.41574 + R19 2.64449 -0.00001 -0.00003 0.00000 -0.00003 2.64445 + R20 2.64127 0.00000 0.00004 0.00000 0.00004 2.64131 + R21 2.62505 0.00000 0.00001 0.00000 0.00001 2.62506 + R22 2.05011 -0.00000 -0.00003 0.00000 -0.00003 2.05008 + R23 2.62970 -0.00001 -0.00006 0.00000 -0.00006 2.62964 + R24 2.04939 0.00000 0.00001 0.00000 0.00001 2.04939 + R25 2.63217 0.00000 -0.00004 0.00000 -0.00004 2.63213 + R26 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 + R27 2.62758 -0.00000 0.00006 0.00000 0.00006 2.62764 + R28 2.05022 -0.00000 -0.00001 0.00000 -0.00001 2.05021 + R29 2.04979 -0.00000 -0.00001 0.00000 -0.00001 2.04978 + R30 2.63594 0.00006 0.00110 0.00000 0.00110 2.63704 + R31 2.62132 -0.00003 -0.00124 0.00000 -0.00124 2.62009 + R32 2.04982 0.00001 -0.00001 0.00000 -0.00001 2.04981 + R33 2.63116 -0.00004 -0.00122 0.00000 -0.00122 2.62994 + R34 3.36696 -0.00001 0.00020 0.00000 0.00020 3.36716 + R35 2.62831 0.00001 0.00109 0.00000 0.00109 2.62940 + R36 2.05039 0.00000 -0.00006 0.00000 -0.00006 2.05033 + R37 2.63337 -0.00008 -0.00114 0.00000 -0.00114 2.63222 + R38 2.05170 -0.00001 -0.00010 0.00000 -0.00010 2.05159 + R39 2.64168 0.00008 0.00112 0.00000 0.00112 2.64280 + R40 2.84312 -0.00003 -0.00015 0.00000 -0.00015 2.84297 + R41 2.05235 0.00002 0.00016 0.00000 0.00016 2.05250 + R42 2.06386 -0.00003 -0.00023 0.00000 -0.00023 2.06363 + R43 2.06694 0.00001 0.00032 0.00000 0.00032 2.06726 + R44 2.06861 0.00005 0.00004 0.00000 0.00004 2.06865 + A1 2.09115 0.00001 0.00009 0.00000 0.00009 2.09123 + A2 2.10462 -0.00001 -0.00007 0.00000 -0.00007 2.10455 + A3 2.08741 -0.00000 -0.00002 0.00000 -0.00002 2.08740 + A4 2.09358 0.00001 -0.00007 0.00000 -0.00007 2.09351 + A5 2.09600 -0.00000 0.00001 0.00000 0.00001 2.09601 + A6 2.09355 -0.00000 0.00005 0.00000 0.00005 2.09360 + A7 2.12009 -0.00003 -0.00003 0.00000 -0.00003 2.12007 + A8 2.10823 0.00001 -0.00013 0.00000 -0.00013 2.10810 + A9 2.05485 0.00002 0.00016 0.00000 0.00016 2.05501 + A10 2.04556 0.00002 0.00010 0.00000 0.00010 2.04565 + A11 2.08840 0.00009 -0.00024 0.00000 -0.00024 2.08816 + A12 2.14865 -0.00011 0.00014 0.00000 0.00015 2.14879 + A13 2.13576 0.00004 -0.00010 0.00000 -0.00010 2.13566 + A14 2.11358 -0.00025 -0.00103 0.00000 -0.00103 2.11255 + A15 2.03383 0.00020 0.00111 0.00000 0.00111 2.03495 + A16 2.07946 -0.00004 0.00003 0.00000 0.00003 2.07949 + A17 2.09811 0.00001 -0.00022 0.00000 -0.00022 2.09788 + A18 2.10560 0.00003 0.00019 0.00000 0.00019 2.10578 + A19 2.02664 -0.00013 0.00468 0.00000 0.00468 2.03133 + A20 2.00529 -0.00001 -0.00012 0.00000 -0.00012 2.00517 + A21 2.04467 0.00003 -0.00013 0.00000 -0.00013 2.04453 + A22 2.23293 -0.00002 0.00027 0.00000 0.00027 2.23320 + A23 2.18599 -0.00050 0.00033 0.00000 0.00033 2.18632 + A24 2.01744 0.00009 -0.00049 0.00000 -0.00049 2.01696 + A25 2.30785 -0.00025 -0.00182 0.00000 -0.00182 2.30603 + A26 1.95790 0.00017 0.00230 0.00000 0.00230 1.96020 + A27 2.11346 0.00001 -0.00026 0.00000 -0.00026 2.11319 + A28 2.10067 -0.00002 0.00013 0.00000 0.00014 2.10080 + A29 2.06875 0.00001 0.00008 0.00000 0.00008 2.06883 + A30 2.10671 -0.00001 -0.00004 0.00000 -0.00004 2.10666 + A31 2.08741 0.00000 -0.00007 0.00000 -0.00007 2.08735 + A32 2.08900 0.00001 0.00011 0.00000 0.00011 2.08912 + A33 2.10770 -0.00000 -0.00008 0.00000 -0.00008 2.10762 + A34 2.08031 0.00001 0.00020 0.00000 0.00020 2.08050 + A35 2.09516 -0.00001 -0.00012 0.00000 -0.00012 2.09504 + A36 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 + A37 2.08808 -0.00000 -0.00003 0.00000 -0.00003 2.08805 + A38 2.09579 -0.00000 0.00003 0.00000 0.00003 2.09582 + A39 2.09807 -0.00000 0.00002 0.00000 0.00002 2.09809 + A40 2.08846 -0.00000 0.00001 0.00000 0.00001 2.08847 + A41 2.09664 0.00000 -0.00003 0.00000 -0.00003 2.09660 + A42 2.08569 0.00000 0.00001 0.00000 0.00001 2.08570 + A43 2.09796 0.00000 -0.00000 0.00000 -0.00000 2.09796 + A44 2.09952 -0.00000 -0.00001 0.00000 -0.00001 2.09951 + A45 2.09372 -0.00004 -0.00027 0.00000 -0.00027 2.09346 + A46 2.09692 0.00002 -0.00002 0.00000 -0.00002 2.09690 + A47 2.09233 0.00002 0.00026 0.00000 0.00026 2.09259 + A48 2.08276 0.00002 0.00045 0.00000 0.00045 2.08322 + A49 2.14030 0.00016 -0.00221 0.00000 -0.00220 2.13809 + A50 2.05917 -0.00017 0.00181 0.00000 0.00181 2.06098 + A51 2.09670 0.00001 -0.00028 0.00000 -0.00028 2.09642 + A52 2.09761 0.00000 0.00004 0.00000 0.00004 2.09765 + A53 2.08860 -0.00001 0.00022 0.00000 0.00022 2.08882 + A54 2.11561 -0.00001 -0.00009 0.00000 -0.00009 2.11552 + A55 2.07942 0.00001 -0.00014 0.00000 -0.00014 2.07928 + A56 2.08783 -0.00000 0.00018 0.00000 0.00018 2.08801 + A57 2.05850 0.00001 0.00025 0.00000 0.00025 2.05875 + A58 2.11979 0.00003 0.00241 0.00000 0.00241 2.12220 + A59 2.10477 -0.00004 -0.00266 0.00000 -0.00266 2.10211 + A60 2.11874 0.00000 -0.00011 0.00000 -0.00011 2.11862 + A61 2.07938 -0.00000 0.00052 0.00000 0.00052 2.07990 + A62 2.08507 0.00000 -0.00041 0.00000 -0.00041 2.08466 + A63 1.82751 0.00023 -0.00300 0.00000 -0.00300 1.82451 + A64 1.94258 -0.00003 -0.00021 0.00000 -0.00021 1.94238 + A65 1.94004 -0.00000 -0.00015 0.00000 -0.00015 1.93990 + A66 1.93209 -0.00002 0.00001 0.00000 0.00001 1.93210 + A67 1.89064 0.00004 0.00029 0.00000 0.00029 1.89093 + A68 1.88276 -0.00001 0.00056 0.00000 0.00056 1.88332 + A69 1.87320 0.00002 -0.00049 0.00000 -0.00049 1.87271 + D1 0.01847 -0.00001 -0.00015 0.00000 -0.00015 0.01832 + D2 -3.13489 0.00001 0.00013 0.00000 0.00013 -3.13476 + D3 -3.12589 -0.00002 -0.00024 0.00000 -0.00024 -3.12614 + D4 0.00393 -0.00000 0.00004 0.00000 0.00004 0.00397 + D5 -0.00056 -0.00002 -0.00051 0.00000 -0.00051 -0.00108 + D6 3.13404 -0.00001 -0.00089 0.00000 -0.00089 3.13315 + D7 -3.13941 -0.00001 -0.00042 0.00000 -0.00042 -3.13983 + D8 -0.00480 -0.00000 -0.00080 0.00000 -0.00080 -0.00561 + D9 -0.00530 0.00002 0.00039 0.00000 0.00039 -0.00491 + D10 3.13050 0.00003 0.00100 0.00000 0.00100 3.13149 + D11 -3.13514 -0.00000 0.00011 0.00000 0.00011 -3.13503 + D12 0.00065 0.00001 0.00072 0.00000 0.00072 0.00137 + D13 -0.02501 0.00001 0.00005 0.00000 0.00005 -0.02496 + D14 3.08102 0.00006 0.00032 0.00000 0.00032 3.08135 + D15 3.12222 -0.00000 -0.00054 0.00000 -0.00054 3.12167 + D16 -0.05494 0.00004 -0.00027 0.00000 -0.00027 -0.05521 + D17 0.04382 -0.00004 -0.00074 0.00000 -0.00074 0.04307 + D18 -3.09259 0.00006 0.00222 0.00000 0.00222 -3.09037 + D19 -3.06088 -0.00009 -0.00102 0.00000 -0.00102 -3.06190 + D20 0.08589 0.00001 0.00194 0.00000 0.00194 0.08783 + D21 -2.79697 -0.00003 0.00635 0.00000 0.00634 -2.79063 + D22 0.32037 0.00009 0.00710 0.00000 0.00710 0.32746 + D23 0.30686 0.00002 0.00664 0.00000 0.00664 0.31350 + D24 -2.85899 0.00014 0.00739 0.00000 0.00739 -2.85160 + D25 -0.03162 0.00005 0.00099 0.00000 0.00099 -0.03063 + D26 3.11699 0.00004 0.00137 0.00000 0.00137 3.11836 + D27 3.10501 -0.00005 -0.00186 0.00000 -0.00186 3.10315 + D28 -0.02957 -0.00006 -0.00147 0.00000 -0.00147 -0.03104 + D29 2.60669 -0.00031 -0.00463 0.00000 -0.00463 2.60206 + D30 -0.53001 -0.00021 -0.00183 0.00000 -0.00183 -0.53184 + D31 -0.51379 0.00050 0.00131 0.00000 0.00131 -0.51248 + D32 -3.07255 0.00051 0.00164 0.00000 0.00164 -3.07091 + D33 0.06895 0.00056 -0.00125 0.00000 -0.00125 0.06770 + D34 2.24662 0.00001 0.00008 0.00000 0.00008 2.24670 + D35 -0.86766 0.00002 0.00187 0.00000 0.00187 -0.86579 + D36 -0.89490 -0.00003 0.00240 0.00000 0.00240 -0.89250 + D37 2.27401 -0.00003 0.00419 0.00000 0.00419 2.27819 + D38 -0.89101 0.00050 -0.00558 0.00000 -0.00558 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3.388159 3.856164 + 38 S 5.954043 6.332979 2.791854 1.781826 2.728854 + 39 C 11.282389 11.235670 3.803134 4.315639 3.811532 + 40 H 12.032806 12.018417 4.582777 4.829059 4.028600 + 41 H 11.554141 11.286108 4.126929 4.827970 4.488443 + 42 H 11.487732 11.588032 4.169512 4.795490 4.401472 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.392913 0.000000 + 33 C 2.392187 1.398509 0.000000 + 34 H 3.858741 3.406868 2.144342 0.000000 + 35 H 2.146699 3.402392 3.854694 4.293998 0.000000 + 36 H 1.085657 2.148099 3.381114 4.944329 2.457273 + 37 H 3.379394 2.151469 1.086138 2.456548 4.940721 + 38 S 4.034631 4.592169 4.072284 2.952685 2.848783 + 39 C 2.529658 1.504437 2.520152 4.663922 4.674416 + 40 H 2.639724 2.156124 3.426050 5.534228 4.700749 + 41 H 3.294392 2.155821 2.794932 4.855246 5.398677 + 42 H 3.204183 2.150808 2.875108 4.928255 5.270650 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283521 0.000000 + 38 S 4.869601 4.929352 0.000000 + 39 C 2.738812 2.717528 6.096449 0.000000 + 40 H 2.394162 3.773018 6.570430 1.092025 0.000000 + 41 H 3.567050 2.688383 6.581729 1.093948 1.772320 + 42 H 3.426060 2.853046 6.554417 1.094683 1.768035 + 41 42 + 41 H 0.000000 + 42 H 1.762731 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.804065 -1.689640 2.880739 + 2 6 0 -3.126019 -1.263472 2.815132 + 3 6 0 -3.679332 -0.905275 1.592309 + 4 6 0 -2.935050 -0.956076 0.413064 + 5 6 0 -1.603796 -1.351991 0.516835 + 6 6 0 -1.034008 -1.734732 1.724052 + 7 1 0 -1.366016 -1.985331 3.827747 + 8 1 0 -3.728927 -1.220512 3.715787 + 9 1 0 -4.711212 -0.580036 1.524176 + 10 1 0 -0.001576 -2.058155 1.769289 + 11 53 0 -0.319876 -1.383696 -1.205668 + 12 6 0 -3.609658 -0.627682 -0.924349 + 13 8 0 -3.013424 -1.067049 -1.939263 + 14 8 0 -4.676680 0.007679 -0.880149 + 15 6 0 1.755132 -0.996804 -0.852509 + 16 6 0 2.243093 -0.230334 0.134352 + 17 6 0 3.728851 -0.030685 0.123968 + 18 6 0 4.285993 1.250976 0.196195 + 19 6 0 4.588274 -1.126674 0.006387 + 20 6 0 5.661728 1.431161 0.128724 + 21 1 0 3.635206 2.113310 0.295013 + 22 6 0 5.966830 -0.946790 -0.053780 + 23 1 0 4.169110 -2.126193 -0.030822 + 24 6 0 6.508718 0.332451 0.004178 + 25 1 0 6.074319 2.433598 0.172991 + 26 1 0 6.617730 -1.810514 -0.139606 + 27 1 0 7.583187 0.474073 -0.040891 + 28 6 0 0.277111 2.164344 -0.516588 + 29 6 0 0.139390 1.576509 0.741506 + 30 6 0 -1.036393 1.770613 1.460328 + 31 6 0 -2.063851 2.540200 0.923566 + 32 6 0 -1.952756 3.110561 -0.342353 + 33 6 0 -0.762913 2.910471 -1.049507 + 34 1 0 1.187698 2.020629 -1.088238 + 35 1 0 -1.166149 1.302800 2.430646 + 36 1 0 -2.977966 2.673247 1.493956 + 37 1 0 -0.648987 3.347456 -2.037312 + 38 16 0 1.444130 0.634144 1.506035 + 39 6 0 -3.078301 3.900773 -0.952308 + 40 1 0 -3.887065 4.057068 -0.235376 + 41 1 0 -2.731503 4.878775 -1.298668 + 42 1 0 -3.493530 3.376913 -1.819190 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2614982 0.1130261 0.1021779 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.0273499703 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3362.9904208111 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3362.9850484168 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.61D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999983 -0.005444 0.000812 0.001682 Ang= -0.66 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38277552. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1447. + Iteration 1 A*A^-1 deviation from orthogonality is 5.31D-15 for 2431 135. + Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 1447. + Iteration 1 A^-1*A deviation from orthogonality is 4.63D-15 for 3483 872. + Error on total polarization charges = 0.06471 + SCF Done: E(RwB97XD) = -8316.25176404 A.U. after 15 cycles + NFock= 15 Conv=0.31D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000011616 -0.000008812 0.000002698 + 2 6 0.000017919 -0.000016987 -0.000014891 + 3 6 0.000017256 0.000008695 -0.000012392 + 4 6 -0.000049040 -0.000064893 -0.000006610 + 5 6 0.000007304 0.000098575 -0.000020638 + 6 6 0.000037280 0.000057423 0.000006263 + 7 1 -0.000004882 0.000000850 -0.000004746 + 8 1 -0.000001441 0.000001870 -0.000005941 + 9 1 0.000001298 -0.000006322 -0.000019104 + 10 1 0.000046169 0.000011091 -0.000011665 + 11 53 -0.000038200 -0.000043144 -0.000058877 + 12 6 -0.000005839 0.000060345 0.000078695 + 13 8 -0.000045082 0.000015631 0.000012125 + 14 8 0.000036886 0.000054685 -0.000059565 + 15 6 -0.000027010 -0.000015386 -0.000027334 + 16 6 0.000068042 -0.000050449 0.000050606 + 17 6 0.000008813 -0.000002630 -0.000036135 + 18 6 0.000015816 -0.000017286 0.000022167 + 19 6 -0.000001827 -0.000005667 0.000015219 + 20 6 -0.000007925 0.000000083 0.000018701 + 21 1 0.000002283 0.000010767 0.000001158 + 22 6 0.000017726 0.000014366 0.000003292 + 23 1 -0.000011701 0.000004960 0.000002977 + 24 6 0.000001064 -0.000020859 -0.000000428 + 25 1 0.000003886 -0.000006496 0.000004526 + 26 1 0.000001673 -0.000006314 0.000004198 + 27 1 0.000002291 -0.000005466 0.000001941 + 28 6 0.000059786 -0.000162569 0.000069906 + 29 6 0.000101649 0.000117235 -0.000094232 + 30 6 -0.000140991 0.000121400 0.000058389 + 31 6 0.000014193 -0.000076360 0.000075707 + 32 6 0.000154666 0.000123023 -0.000335641 + 33 6 -0.000127657 0.000053615 0.000053073 + 34 1 -0.000001322 -0.000018869 -0.000011831 + 35 1 -0.000000206 0.000019516 0.000024688 + 36 1 -0.000020369 -0.000009435 -0.000000328 + 37 1 0.000011651 -0.000034857 0.000011869 + 38 16 -0.000031894 -0.000074441 0.000008719 + 39 6 -0.000098126 -0.000163408 0.000057757 + 40 1 -0.000025771 0.000054369 0.000047772 + 41 1 0.000008234 -0.000001083 0.000048741 + 42 1 0.000015015 -0.000016767 0.000039170 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000335641 RMS 0.000057771 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000518488 RMS 0.000101680 + Search for a local minimum. + Step number 26 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 + DE= -1.71D-06 DEPred=-8.73D-06 R= 1.96D-01 + Trust test= 1.96D-01 RLast= 1.25D-01 DXMaxT set to 8.41D-02 + ITU= 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 + ITU= 0 -1 1 0 1 0 + Eigenvalues --- 0.00046 0.00436 0.00648 0.00694 0.01374 + Eigenvalues --- 0.01714 0.01741 0.01743 0.01763 0.01800 + Eigenvalues --- 0.01822 0.01882 0.01950 0.02093 0.02109 + Eigenvalues --- 0.02207 0.02324 0.02394 0.02402 0.02414 + Eigenvalues --- 0.02496 0.02549 0.02660 0.02696 0.02712 + Eigenvalues --- 0.02763 0.02810 0.02859 0.02886 0.02914 + Eigenvalues --- 0.02958 0.03891 0.04828 0.05647 0.05797 + Eigenvalues --- 0.06040 0.08589 0.10539 0.10697 0.11123 + Eigenvalues --- 0.11168 0.11238 0.11381 0.11590 0.11796 + Eigenvalues --- 0.12093 0.12212 0.12233 0.12252 0.12404 + Eigenvalues --- 0.12474 0.12575 0.12943 0.13588 0.14358 + Eigenvalues --- 0.14934 0.15706 0.17086 0.18220 0.18687 + Eigenvalues --- 0.18833 0.19055 0.19237 0.19333 0.19365 + Eigenvalues --- 0.19472 0.19602 0.20199 0.20221 0.21563 + Eigenvalues --- 0.21697 0.23388 0.24378 0.25797 0.26745 + Eigenvalues --- 0.28098 0.28856 0.30834 0.31304 0.32598 + Eigenvalues --- 0.33089 0.33670 0.34245 0.34643 0.35577 + Eigenvalues --- 0.35866 0.36037 0.36106 0.36156 0.36204 + Eigenvalues --- 0.36243 0.36257 0.36272 0.36319 0.36464 + Eigenvalues --- 0.36510 0.37064 0.37219 0.40002 0.41565 + Eigenvalues --- 0.42295 0.42506 0.42666 0.42885 0.45233 + Eigenvalues --- 0.47407 0.47641 0.47786 0.47806 0.48027 + Eigenvalues --- 0.48242 0.51597 0.51655 0.51718 0.55319 + Eigenvalues --- 0.58412 0.73521 0.79420 1.30867 3.95681 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 + RFO step: Lambda=-2.70193025D-05. + DIIS inversion failure, remove point 10. + RFO-DIIS uses 9 points instead of 10 + DidBck=T Rises=F RFO-DIIS coefs: -0.95954 0.87751 0.25110 -0.76497 -0.43308 + RFO-DIIS coefs: 1.13986 0.47239 0.29236 0.12437 0.00000 + Iteration 1 RMS(Cart)= 0.02052775 RMS(Int)= 0.00051801 + Iteration 2 RMS(Cart)= 0.00053890 RMS(Int)= 0.00000078 + Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000071 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62766 -0.00001 -0.00002 -0.00002 -0.00005 2.62762 + R2 2.62729 -0.00001 -0.00006 0.00005 -0.00001 2.62728 + R3 2.04941 -0.00000 -0.00002 0.00000 -0.00001 2.04940 + R4 2.62513 0.00002 0.00000 0.00004 0.00005 2.62517 + R5 2.04974 -0.00000 -0.00002 0.00001 -0.00001 2.04973 + R6 2.63693 -0.00003 -0.00008 -0.00003 -0.00011 2.63682 + R7 2.04859 -0.00001 -0.00003 -0.00000 -0.00003 2.04856 + R8 2.63192 0.00002 0.00002 0.00001 0.00003 2.63195 + R9 2.89789 0.00003 -0.00007 -0.00003 -0.00010 2.89779 + R10 2.62429 -0.00000 0.00017 -0.00013 0.00004 2.62432 + R11 4.06026 -0.00011 -0.00026 -0.00041 -0.00067 4.05959 + R12 2.04629 0.00005 0.00007 0.00002 0.00010 2.04639 + R13 4.04422 -0.00005 0.00064 -0.00044 0.00020 4.04442 + R14 2.37429 -0.00003 0.00005 0.00004 0.00009 2.37438 + R15 2.34826 -0.00003 -0.00022 0.00000 -0.00022 2.34805 + R16 2.53496 0.00004 0.00019 0.00016 0.00035 2.53531 + R17 2.83298 0.00003 0.00014 0.00000 0.00014 2.83312 + R18 3.41574 0.00006 0.00079 -0.00015 0.00064 3.41638 + R19 2.64445 0.00002 0.00001 0.00003 0.00004 2.64449 + R20 2.64131 -0.00001 0.00004 0.00001 0.00004 2.64135 + R21 2.62506 -0.00000 0.00003 -0.00002 0.00001 2.62508 + R22 2.05008 0.00001 -0.00001 -0.00000 -0.00001 2.05007 + R23 2.62964 0.00002 -0.00001 0.00001 0.00000 2.62964 + R24 2.04939 -0.00000 -0.00001 -0.00001 -0.00002 2.04938 + R25 2.63213 0.00001 -0.00003 0.00003 0.00000 2.63213 + R26 2.05022 -0.00000 0.00000 -0.00000 0.00000 2.05022 + R27 2.62764 -0.00001 0.00001 -0.00004 -0.00003 2.62761 + R28 2.05021 0.00000 0.00001 0.00000 0.00001 2.05021 + R29 2.04978 0.00000 0.00000 0.00000 0.00001 2.04979 + R30 2.63704 -0.00009 -0.00046 0.00001 -0.00044 2.63660 + R31 2.62009 0.00019 0.00060 -0.00001 0.00059 2.62068 + R32 2.04981 0.00000 0.00003 0.00000 0.00003 2.04984 + R33 2.62994 0.00010 0.00054 -0.00000 0.00053 2.63048 + R34 3.36716 0.00005 0.00007 0.00007 0.00014 3.36730 + R35 2.62940 -0.00017 -0.00048 0.00006 -0.00042 2.62898 + R36 2.05033 0.00000 0.00003 -0.00002 0.00001 2.05035 + R37 2.63222 -0.00001 0.00050 -0.00003 0.00047 2.63270 + R38 2.05159 0.00002 0.00005 0.00000 0.00005 2.05165 + R39 2.64280 -0.00001 -0.00041 0.00003 -0.00038 2.64242 + R40 2.84297 -0.00001 0.00008 -0.00002 0.00006 2.84303 + R41 2.05250 -0.00003 -0.00009 0.00001 -0.00008 2.05242 + R42 2.06363 0.00004 0.00015 -0.00004 0.00011 2.06374 + R43 2.06726 -0.00000 0.00036 0.00006 0.00041 2.06768 + R44 2.06865 -0.00003 -0.00055 -0.00001 -0.00057 2.06808 + A1 2.09123 -0.00001 -0.00002 0.00001 -0.00001 2.09122 + A2 2.10455 0.00001 0.00007 -0.00003 0.00003 2.10459 + A3 2.08740 0.00001 -0.00005 0.00003 -0.00002 2.08738 + A4 2.09351 0.00002 -0.00005 0.00004 -0.00000 2.09351 + A5 2.09601 -0.00001 0.00009 -0.00006 0.00004 2.09605 + A6 2.09360 -0.00001 -0.00004 0.00001 -0.00003 2.09357 + A7 2.12007 0.00001 0.00007 -0.00007 0.00000 2.12007 + A8 2.10810 0.00001 0.00013 -0.00001 0.00012 2.10821 + A9 2.05501 -0.00001 -0.00020 0.00007 -0.00012 2.05489 + A10 2.04565 -0.00005 0.00006 -0.00002 0.00005 2.04570 + A11 2.08816 0.00003 0.00010 0.00013 0.00023 2.08840 + A12 2.14879 0.00002 -0.00011 -0.00013 -0.00024 2.14855 + A13 2.13566 0.00005 -0.00019 0.00011 -0.00009 2.13557 + A14 2.11255 0.00010 0.00035 0.00005 0.00040 2.11295 + A15 2.03495 -0.00015 -0.00015 -0.00015 -0.00030 2.03465 + A16 2.07949 -0.00002 0.00012 -0.00008 0.00004 2.07953 + A17 2.09788 0.00002 -0.00011 0.00008 -0.00004 2.09785 + A18 2.10578 -0.00000 -0.00001 0.00000 -0.00000 2.10578 + A19 2.03133 -0.00046 -0.00290 -0.00071 -0.00361 2.02772 + A20 2.00517 0.00000 0.00015 -0.00011 0.00004 2.00521 + A21 2.04453 0.00007 0.00027 0.00003 0.00030 2.04483 + A22 2.23320 -0.00008 -0.00041 0.00007 -0.00034 2.23285 + A23 2.18632 -0.00042 -0.00115 -0.00019 -0.00134 2.18498 + A24 2.01696 0.00014 0.00037 -0.00008 0.00030 2.01725 + A25 2.30603 -0.00011 0.00108 -0.00011 0.00097 2.30700 + A26 1.96020 -0.00003 -0.00146 0.00019 -0.00127 1.95893 + A27 2.11319 0.00000 0.00055 0.00009 0.00063 2.11383 + A28 2.10080 0.00001 -0.00039 -0.00005 -0.00045 2.10036 + A29 2.06883 -0.00001 -0.00012 -0.00004 -0.00016 2.06867 + A30 2.10666 0.00001 0.00004 0.00001 0.00005 2.10671 + A31 2.08735 0.00001 0.00007 0.00003 0.00010 2.08744 + A32 2.08912 -0.00001 -0.00011 -0.00004 -0.00014 2.08897 + A33 2.10762 0.00001 0.00010 0.00003 0.00014 2.10776 + A34 2.08050 -0.00002 -0.00019 -0.00005 -0.00024 2.08027 + A35 2.09504 0.00001 0.00009 0.00001 0.00010 2.09514 + A36 2.09932 -0.00000 0.00003 0.00001 0.00004 2.09936 + A37 2.08805 0.00000 -0.00001 0.00001 0.00001 2.08806 + A38 2.09582 -0.00000 -0.00003 -0.00002 -0.00005 2.09577 + A39 2.09809 0.00000 -0.00003 -0.00001 -0.00004 2.09805 + A40 2.08847 0.00000 -0.00000 -0.00001 -0.00001 2.08846 + A41 2.09660 -0.00000 0.00003 0.00002 0.00005 2.09665 + A42 2.08570 -0.00000 -0.00003 -0.00000 -0.00003 2.08567 + A43 2.09796 0.00000 0.00002 0.00001 0.00002 2.09798 + A44 2.09951 0.00000 0.00002 -0.00001 0.00001 2.09952 + A45 2.09346 -0.00003 0.00016 0.00004 0.00020 2.09366 + A46 2.09690 0.00001 0.00004 -0.00003 0.00001 2.09691 + A47 2.09259 0.00002 -0.00020 -0.00002 -0.00021 2.09237 + A48 2.08322 -0.00004 -0.00018 -0.00008 -0.00026 2.08296 + A49 2.13809 0.00027 0.00029 0.00018 0.00047 2.13856 + A50 2.06098 -0.00023 -0.00018 -0.00010 -0.00028 2.06070 + A51 2.09642 0.00007 0.00012 0.00004 0.00017 2.09658 + A52 2.09765 -0.00002 -0.00011 0.00003 -0.00008 2.09757 + A53 2.08882 -0.00005 -0.00001 -0.00008 -0.00009 2.08873 + A54 2.11552 0.00000 0.00003 0.00002 0.00005 2.11557 + A55 2.07928 0.00000 0.00009 -0.00005 0.00005 2.07933 + A56 2.08801 -0.00000 -0.00010 0.00002 -0.00007 2.08794 + A57 2.05875 0.00000 -0.00002 -0.00006 -0.00008 2.05867 + A58 2.12220 -0.00033 -0.00179 0.00031 -0.00147 2.12072 + A59 2.10211 0.00033 0.00187 -0.00024 0.00163 2.10374 + A60 2.11862 -0.00001 -0.00006 0.00004 -0.00003 2.11859 + A61 2.07990 -0.00001 -0.00018 -0.00002 -0.00020 2.07970 + A62 2.08466 0.00002 0.00024 -0.00001 0.00023 2.08489 + A63 1.82451 0.00020 0.00098 0.00039 0.00137 1.82588 + A64 1.94238 0.00004 -0.00011 0.00006 -0.00005 1.94233 + A65 1.93990 -0.00003 -0.00144 0.00013 -0.00131 1.93858 + A66 1.93210 -0.00001 0.00165 -0.00034 0.00131 1.93340 + A67 1.89093 -0.00004 -0.00182 0.00001 -0.00180 1.88912 + A68 1.88332 0.00000 0.00124 0.00002 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2.405117 + 18 C 5.490149 8.199826 7.954367 9.124565 3.545260 + 19 C 5.061056 8.263663 7.844871 9.377449 2.962857 + 20 C 6.746275 9.562801 9.266262 10.497939 4.704657 + 21 H 5.491501 7.851557 7.706800 8.670983 3.813311 + 22 C 6.406005 9.621063 9.176677 10.721845 4.287097 + 23 H 4.696298 7.965497 7.501378 9.134772 2.787094 + 24 C 7.145298 10.210255 9.821653 11.234278 5.010654 + 25 H 7.576462 10.225693 9.971915 11.088689 5.612148 + 26 H 7.031009 10.322951 9.824577 11.464671 4.981047 + 27 H 8.202990 11.286309 10.878820 12.307628 6.066320 + 28 C 3.668723 4.814637 4.830915 5.431738 3.513778 + 29 C 3.571522 4.658157 4.905938 5.323655 3.433230 + 30 C 4.186064 4.243329 4.837903 4.670634 4.559812 + 31 C 4.789736 3.979374 4.693987 4.065720 5.501103 + 32 C 4.862645 4.144479 4.600454 4.185299 5.562804 + 33 C 4.326795 4.560868 4.664755 4.900125 4.661323 + 34 H 3.733309 5.496011 5.290647 6.222260 3.090766 + 35 H 4.589635 4.561950 5.285127 4.983420 4.955435 + 36 H 5.545369 4.133895 5.064602 3.949987 6.432025 + 37 H 4.825053 5.103972 5.024180 5.390120 5.115466 + 38 S 3.812367 5.745841 5.880114 6.599927 2.885431 + 39 C 5.977967 4.587655 5.082889 4.247018 6.892559 + 40 H 6.553833 4.712701 5.431547 4.149298 7.590581 + 41 H 6.750122 5.636258 6.037647 5.315216 7.440627 + 42 H 5.782345 4.186468 4.527580 3.795275 6.912063 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499224 0.000000 + 18 C 2.524728 1.399405 0.000000 + 19 C 2.513662 1.397745 2.404216 0.000000 + 20 C 3.801441 2.423490 1.389131 2.776552 0.000000 + 21 H 2.731544 2.152917 1.084848 3.389550 2.144621 + 22 C 3.796652 2.424861 2.778113 1.391546 2.404344 + 23 H 2.706883 2.146714 3.386663 1.084483 3.860996 + 24 C 4.304789 2.806168 2.412723 2.411840 1.392863 + 25 H 4.667061 3.402448 2.144128 3.861459 1.084929 + 26 H 4.659135 3.403452 3.862973 2.146541 3.390332 + 27 H 5.389437 3.890868 3.395811 3.396170 2.153337 + 28 C 3.171897 4.148282 4.182279 5.456907 5.482618 + 29 C 2.840644 3.984334 4.200608 5.259668 5.563994 + 30 C 4.064011 5.268576 5.500963 6.491717 6.843912 + 31 C 5.182825 6.391477 6.528067 7.652849 7.854099 + 32 C 5.388837 6.515550 6.542113 7.807444 7.823042 + 33 C 4.511976 5.504510 5.469655 6.795011 6.709763 + 34 H 2.778822 3.493994 3.451419 4.772647 4.684982 + 35 H 4.384443 5.572270 5.896230 6.696311 7.210433 + 36 H 6.127118 7.362661 7.522439 8.596759 8.843320 + 37 H 5.094578 5.947322 5.820380 7.196594 6.956072 + 38 S 1.807871 2.750933 3.188126 3.902295 4.506192 + 39 C 6.830557 7.942785 7.920679 9.226911 9.158287 + 40 H 7.486558 8.656136 8.669216 9.938986 9.931790 + 41 H 7.293224 8.259929 8.060436 9.583353 9.208402 + 42 H 7.058512 8.218717 8.305624 9.432654 9.550390 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862944 0.000000 + 23 H 4.285313 2.150244 0.000000 + 24 C 3.393062 1.390473 3.394099 0.000000 + 25 H 2.462951 3.389641 4.945905 2.152184 0.000000 + 26 H 4.947805 1.084927 2.471363 2.150566 4.290148 + 27 H 4.287889 2.152115 4.291585 1.084701 2.482350 + 28 C 3.464220 6.510514 5.819717 6.526299 5.854568 + 29 C 3.571984 6.403175 5.527292 6.536240 6.030137 + 30 C 4.835642 7.664263 6.668269 7.821809 7.264962 + 31 C 5.760001 8.813129 7.843291 8.906730 8.184695 + 32 C 5.722892 8.911161 8.065908 8.922975 8.085010 + 33 C 4.678458 7.831426 7.129868 7.799215 6.975360 + 34 H 2.820577 5.732302 5.226423 5.700611 5.073588 + 35 H 5.324452 7.878569 6.795917 8.108382 7.674453 + 36 H 6.755018 9.775091 8.739705 9.890077 9.162871 + 37 H 5.042198 8.146790 7.573339 8.045662 7.150762 + 38 S 2.906854 5.037283 4.171420 5.289596 5.141611 + 39 C 7.068677 10.312142 9.478407 10.286184 9.350349 + 40 H 7.810016 11.060316 10.150649 11.062015 10.130416 + 41 H 7.138186 10.570469 9.940382 10.406828 9.278246 + 42 H 7.532055 10.549108 9.608992 10.606407 9.804208 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482215 0.000000 + 28 C 7.502110 7.524647 0.000000 + 29 C 7.365892 7.570611 1.395229 0.000000 + 30 C 8.600570 8.849381 2.405791 1.391989 0.000000 + 31 C 9.771257 9.920392 2.773999 2.411829 1.391196 + 32 C 9.892392 9.909510 2.428653 2.811908 2.425928 + 33 C 8.819350 8.766010 1.386803 2.408800 2.770049 + 34 H 6.725660 6.675108 1.084729 2.154837 3.391762 + 35 H 8.764283 9.130581 3.392693 2.152550 1.084998 + 36 H 10.717420 10.903093 3.859600 3.389453 2.141249 + 37 H 9.125286 8.960938 2.137877 3.388156 3.856086 + 38 S 5.952748 6.331259 2.792073 1.781899 2.728923 + 39 C 11.293026 11.248522 3.804143 4.316142 3.811004 + 40 H 12.037149 12.038059 4.583837 4.827481 4.024350 + 41 H 11.583731 11.313826 4.140981 4.825447 4.471152 + 42 H 11.488218 11.579515 4.157797 4.801249 4.421266 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393163 0.000000 + 33 C 2.392167 1.398306 0.000000 + 34 H 3.858689 3.406835 2.144504 0.000000 + 35 H 2.146450 3.402467 3.854666 4.293967 0.000000 + 36 H 1.085685 2.148302 3.381069 4.944301 2.457027 + 37 H 3.379476 2.151392 1.086094 2.456450 4.940640 + 38 S 4.034543 4.592435 4.072754 2.953202 2.848745 + 39 C 2.528860 1.504467 2.521178 4.665140 4.673633 + 40 H 2.635409 2.156162 3.428317 5.536175 4.694651 + 41 H 3.272883 2.155079 2.817478 4.877649 5.374342 + 42 H 3.227294 2.151544 2.853682 4.908210 5.298404 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283614 0.000000 + 38 S 4.869476 4.929677 0.000000 + 39 C 2.737263 2.719438 6.096845 0.000000 + 40 H 2.386521 3.777834 6.568568 1.092084 0.000000 + 41 H 3.533068 2.732773 6.577195 1.094168 1.771390 + 42 H 3.461758 2.810896 6.562130 1.094383 1.768652 + 41 42 + 41 H 0.000000 + 42 H 1.763073 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.783966 -1.713346 2.873644 + 2 6 0 -3.108897 -1.295253 2.817298 + 3 6 0 -3.670243 -0.931754 1.599684 + 4 6 0 -2.931234 -0.969198 0.416698 + 5 6 0 -1.596921 -1.357073 0.511350 + 6 6 0 -1.019153 -1.745238 1.713054 + 7 1 0 -1.339543 -2.013039 3.816407 + 8 1 0 -3.707813 -1.262579 3.721033 + 9 1 0 -4.704552 -0.612957 1.538554 + 10 1 0 0.015425 -2.062853 1.751063 + 11 53 0 -0.321788 -1.372602 -1.217448 + 12 6 0 -3.613572 -0.634291 -0.915106 + 13 8 0 -3.017221 -1.058856 -1.936293 + 14 8 0 -4.686102 -0.009237 -0.861488 + 15 6 0 1.753829 -0.989338 -0.863273 + 16 6 0 2.241255 -0.226852 0.127182 + 17 6 0 3.727595 -0.030801 0.121633 + 18 6 0 4.288512 1.248735 0.202222 + 19 6 0 4.584172 -1.128795 0.001731 + 20 6 0 5.665030 1.424978 0.140408 + 21 1 0 3.640186 2.112668 0.303155 + 22 6 0 5.963479 -0.952928 -0.052891 + 23 1 0 4.161945 -2.126767 -0.041612 + 24 6 0 6.509095 0.324309 0.013326 + 25 1 0 6.080568 2.425892 0.191117 + 26 1 0 6.611974 -1.818267 -0.140687 + 27 1 0 7.584147 0.462834 -0.027316 + 28 6 0 0.273478 2.177786 -0.510393 + 29 6 0 0.135767 1.578225 0.741895 + 30 6 0 -1.041785 1.762914 1.460849 + 31 6 0 -2.069946 2.535442 0.930274 + 32 6 0 -1.957781 3.119656 -0.329495 + 33 6 0 -0.767394 2.927422 -1.037510 + 34 1 0 1.184641 2.040626 -1.082761 + 35 1 0 -1.172026 1.285336 2.426342 + 36 1 0 -2.985205 2.660959 1.500587 + 37 1 0 -0.653030 3.373501 -2.021144 + 38 16 0 1.442621 0.634594 1.501406 + 39 6 0 -3.081302 3.922367 -0.926803 + 40 1 0 -3.915122 4.018304 -0.228099 + 41 1 0 -2.745277 4.927438 -1.199057 + 42 1 0 -3.456994 3.446238 -1.837754 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2608356 0.1130419 0.1021217 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3362.2457788003 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3362.2089163182 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3362.2035459969 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.09D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.57D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999995 -0.003038 -0.000541 -0.000375 Ang= -0.36 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38256123. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.12D-14 for 569. + Iteration 1 A*A^-1 deviation from orthogonality is 8.11D-15 for 2549 410. + Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 569. + Iteration 1 A^-1*A deviation from orthogonality is 1.19D-14 for 2605 2549. + Error on total polarization charges = 0.06480 + SCF Done: E(RwB97XD) = -8316.25175340 A.U. after 14 cycles + NFock= 14 Conv=0.86D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000008169 0.000009335 -0.000003548 + 2 6 -0.000014802 0.000007502 -0.000006457 + 3 6 0.000007417 -0.000013037 0.000002056 + 4 6 0.000027886 0.000079596 -0.000014176 + 5 6 -0.000011541 -0.000065189 -0.000019879 + 6 6 0.000018216 0.000033995 0.000018770 + 7 1 -0.000004698 -0.000003423 -0.000005553 + 8 1 -0.000006132 -0.000005211 -0.000006327 + 9 1 -0.000000923 0.000003396 -0.000002822 + 10 1 -0.000003247 0.000012411 -0.000007917 + 11 53 -0.000000809 0.000051347 -0.000052740 + 12 6 -0.000015917 -0.000045193 -0.000017705 + 13 8 -0.000010468 0.000016913 -0.000017891 + 14 8 -0.000017635 0.000067508 0.000027623 + 15 6 -0.000009756 0.000035489 0.000014853 + 16 6 0.000039721 -0.000022862 0.000058328 + 17 6 0.000008552 -0.000021266 -0.000001903 + 18 6 -0.000004300 0.000003367 0.000004420 + 19 6 0.000001098 -0.000004463 0.000000042 + 20 6 -0.000000385 -0.000003507 0.000006320 + 21 1 -0.000003503 -0.000000241 -0.000004614 + 22 6 0.000001397 -0.000007500 0.000005431 + 23 1 0.000002629 -0.000001326 -0.000002789 + 24 6 -0.000001946 -0.000001409 -0.000004502 + 25 1 0.000000133 -0.000004812 0.000007288 + 26 1 0.000001368 -0.000002804 0.000005118 + 27 1 0.000000637 -0.000004895 0.000004553 + 28 6 -0.000051356 -0.000011017 -0.000118321 + 29 6 -0.000051194 0.000002712 0.000161387 + 30 6 0.000068778 -0.000016430 -0.000022232 + 31 6 0.000005355 0.000045702 -0.000014548 + 32 6 -0.000036813 -0.000100255 0.000153830 + 33 6 0.000056578 -0.000000458 -0.000016518 + 34 1 0.000005116 -0.000000659 0.000004166 + 35 1 0.000026290 0.000016298 0.000007427 + 36 1 0.000005899 -0.000005009 -0.000013699 + 37 1 0.000002434 0.000009565 0.000000300 + 38 16 -0.000031261 -0.000055139 -0.000025909 + 39 6 -0.000024075 -0.000050965 -0.000023042 + 40 1 0.000040281 0.000018658 0.000004202 + 41 1 -0.000008212 0.000019939 -0.000045195 + 42 1 -0.000002641 0.000013335 -0.000037827 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000161387 RMS 0.000033946 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000485461 RMS 0.000076229 + Search for a local minimum. + Step number 27 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 18 19 20 21 + 22 23 24 25 26 + 27 + DE= 1.06D-05 DEPred=-2.49D-05 R=-4.28D-01 + Trust test=-4.28D-01 RLast= 1.59D-01 DXMaxT set to 5.00D-02 + ITU= -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 + ITU= 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00008 0.00511 0.00575 0.00782 0.01449 + Eigenvalues --- 0.01692 0.01724 0.01755 0.01770 0.01803 + Eigenvalues --- 0.01859 0.01875 0.01926 0.02078 0.02150 + Eigenvalues --- 0.02276 0.02338 0.02349 0.02407 0.02444 + Eigenvalues --- 0.02497 0.02549 0.02629 0.02690 0.02744 + Eigenvalues --- 0.02805 0.02840 0.02874 0.02912 0.02958 + Eigenvalues --- 0.02970 0.03554 0.04470 0.05690 0.05925 + Eigenvalues --- 0.06913 0.08542 0.10543 0.10695 0.11134 + Eigenvalues --- 0.11164 0.11201 0.11379 0.11562 0.11722 + Eigenvalues --- 0.11814 0.12136 0.12231 0.12234 0.12274 + Eigenvalues --- 0.12470 0.12571 0.12920 0.13691 0.14360 + Eigenvalues --- 0.14528 0.15786 0.17141 0.17995 0.18520 + Eigenvalues --- 0.18721 0.18797 0.19060 0.19266 0.19420 + Eigenvalues --- 0.19502 0.19538 0.19901 0.20423 0.20825 + Eigenvalues --- 0.21923 0.22743 0.24406 0.25682 0.26962 + Eigenvalues --- 0.28088 0.28990 0.30001 0.31543 0.32322 + Eigenvalues --- 0.33052 0.33713 0.34284 0.34715 0.35751 + Eigenvalues --- 0.36022 0.36077 0.36104 0.36156 0.36186 + Eigenvalues --- 0.36247 0.36269 0.36293 0.36314 0.36443 + Eigenvalues --- 0.36528 0.37010 0.39648 0.40729 0.41191 + Eigenvalues --- 0.42249 0.42497 0.42748 0.43022 0.45599 + Eigenvalues --- 0.47306 0.47692 0.47785 0.48008 0.48063 + Eigenvalues --- 0.48536 0.51572 0.51649 0.51967 0.54211 + Eigenvalues --- 0.56273 0.68702 0.79917 1.18971 3.64636 + Eigenvalue 1 is 8.03D-05 Eigenvector: + D92 D91 D90 D95 D94 + 1 -0.42186 -0.42095 -0.40610 -0.39616 -0.39525 + D93 D77 D76 D31 D29 + 1 -0.38040 -0.07526 -0.07415 -0.03854 0.03737 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 + RFO step: Lambda=-7.04875776D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.806 + Iteration 1 RMS(Cart)= 0.07723119 RMS(Int)= 0.00605211 + Iteration 2 RMS(Cart)= 0.00657413 RMS(Int)= 0.00005524 + Iteration 3 RMS(Cart)= 0.00007332 RMS(Int)= 0.00000418 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000418 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62762 -0.00000 0.00000 0.00011 0.00011 2.62773 + R2 2.62728 -0.00000 0.00000 -0.00018 -0.00018 2.62710 + R3 2.04940 0.00000 0.00000 0.00004 0.00004 2.04943 + R4 2.62517 -0.00001 0.00000 -0.00009 -0.00009 2.62508 + R5 2.04973 0.00000 0.00000 0.00003 0.00003 2.04975 + R6 2.63682 0.00001 0.00000 0.00010 0.00010 2.63693 + R7 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04855 + R8 2.63195 0.00003 0.00000 -0.00039 -0.00039 2.63156 + R9 2.89779 0.00003 0.00000 -0.00012 -0.00012 2.89766 + R10 2.62432 -0.00001 0.00000 0.00010 0.00010 2.62442 + R11 4.05959 -0.00002 0.00000 -0.00010 -0.00010 4.05949 + R12 2.04639 -0.00000 0.00000 -0.00012 -0.00012 2.04627 + R13 4.04442 -0.00001 0.00000 -0.00507 -0.00507 4.03935 + R14 2.37438 0.00001 0.00000 -0.00002 -0.00002 2.37436 + R15 2.34805 0.00005 0.00000 -0.00003 -0.00003 2.34802 + R16 2.53531 -0.00001 0.00000 -0.00051 -0.00051 2.53480 + R17 2.83312 -0.00000 0.00000 0.00019 0.00019 2.83332 + R18 3.41638 -0.00001 0.00000 -0.00204 -0.00204 3.41434 + R19 2.64449 0.00000 0.00000 -0.00013 -0.00013 2.64436 + R20 2.64135 0.00000 0.00000 -0.00026 -0.00026 2.64109 + R21 2.62508 -0.00001 0.00000 -0.00007 -0.00007 2.62501 + R22 2.05007 0.00000 0.00000 0.00011 0.00011 2.05018 + R23 2.62964 0.00000 0.00000 0.00009 0.00009 2.62974 + R24 2.04938 -0.00000 0.00000 0.00004 0.00004 2.04942 + R25 2.63213 -0.00000 0.00000 0.00012 0.00012 2.63225 + R26 2.05022 0.00000 0.00000 -0.00003 -0.00003 2.05019 + R27 2.62761 0.00000 0.00000 -0.00009 -0.00009 2.62752 + R28 2.05021 -0.00000 0.00000 -0.00001 -0.00001 2.05020 + R29 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 + R30 2.63660 0.00003 0.00000 -0.00084 -0.00085 2.63575 + R31 2.62068 -0.00005 0.00000 0.00085 0.00085 2.62152 + R32 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 + R33 2.63048 -0.00008 0.00000 0.00099 0.00099 2.63147 + R34 3.36730 -0.00006 0.00000 -0.00097 -0.00097 3.36633 + R35 2.62898 -0.00000 0.00000 -0.00086 -0.00086 2.62812 + R36 2.05035 -0.00001 0.00000 -0.00001 -0.00001 2.05034 + R37 2.63270 -0.00005 0.00000 0.00090 0.00090 2.63360 + R38 2.05165 -0.00001 0.00000 0.00001 0.00001 2.05166 + R39 2.64242 0.00005 0.00000 -0.00098 -0.00097 2.64144 + R40 2.84303 0.00002 0.00000 0.00036 0.00036 2.84339 + R41 2.05242 0.00001 0.00000 -0.00001 -0.00001 2.05241 + R42 2.06374 -0.00003 0.00000 0.00010 0.00010 2.06384 + R43 2.06768 0.00001 0.00000 -0.00146 -0.00146 2.06622 + R44 2.06808 0.00004 0.00000 0.00122 0.00122 2.06930 + A1 2.09122 -0.00000 0.00000 -0.00013 -0.00013 2.09108 + A2 2.10459 0.00000 0.00000 0.00007 0.00007 2.10466 + A3 2.08738 -0.00000 0.00000 0.00006 0.00006 2.08744 + A4 2.09351 0.00000 0.00000 0.00017 0.00017 2.09368 + A5 2.09605 -0.00000 0.00000 -0.00015 -0.00015 2.09590 + A6 2.09357 0.00000 0.00000 -0.00003 -0.00003 2.09354 + A7 2.12007 0.00002 0.00000 -0.00006 -0.00006 2.12001 + A8 2.10821 -0.00001 0.00000 -0.00019 -0.00019 2.10802 + A9 2.05489 -0.00001 0.00000 0.00025 0.00025 2.05514 + A10 2.04570 -0.00003 0.00000 -0.00020 -0.00021 2.04549 + A11 2.08840 -0.00006 0.00000 -0.00031 -0.00032 2.08808 + A12 2.14855 0.00009 0.00000 0.00030 0.00029 2.14884 + A13 2.13557 0.00001 0.00000 0.00037 0.00037 2.13595 + A14 2.11295 0.00002 0.00000 0.00080 0.00080 2.11375 + A15 2.03465 -0.00003 0.00000 -0.00119 -0.00119 2.03346 + A16 2.07953 0.00000 0.00000 -0.00016 -0.00016 2.07937 + A17 2.09785 0.00001 0.00000 0.00031 0.00031 2.09816 + A18 2.10578 -0.00001 0.00000 -0.00015 -0.00015 2.10563 + A19 2.02772 -0.00012 0.00000 0.00075 0.00075 2.02847 + A20 2.00521 0.00004 0.00000 0.00028 0.00028 2.00549 + A21 2.04483 -0.00003 0.00000 -0.00064 -0.00064 2.04419 + A22 2.23285 -0.00001 0.00000 0.00034 0.00034 2.23319 + A23 2.18498 -0.00020 0.00000 0.00556 0.00556 2.19054 + A24 2.01725 0.00004 0.00000 -0.00040 -0.00040 2.01686 + A25 2.30700 -0.00010 0.00000 0.00185 0.00185 2.30885 + A26 1.95893 0.00006 0.00000 -0.00145 -0.00145 1.95748 + A27 2.11383 -0.00005 0.00000 -0.00133 -0.00133 2.11250 + A28 2.10036 0.00005 0.00000 0.00082 0.00082 2.10118 + A29 2.06867 0.00001 0.00000 0.00051 0.00051 2.06918 + A30 2.10671 0.00000 0.00000 -0.00021 -0.00021 2.10650 + A31 2.08744 -0.00000 0.00000 -0.00013 -0.00013 2.08732 + A32 2.08897 0.00000 0.00000 0.00033 0.00033 2.08930 + A33 2.10776 -0.00001 0.00000 -0.00034 -0.00034 2.10742 + A34 2.08027 0.00001 0.00000 0.00041 0.00041 2.08068 + A35 2.09514 0.00000 0.00000 -0.00008 -0.00008 2.09506 + A36 2.09936 -0.00000 0.00000 -0.00013 -0.00013 2.09923 + A37 2.08806 -0.00000 0.00000 0.00007 0.00007 2.08813 + A38 2.09577 0.00000 0.00000 0.00006 0.00006 2.09583 + A39 2.09805 0.00000 0.00000 0.00001 0.00001 2.09806 + A40 2.08846 0.00000 0.00000 -0.00001 -0.00001 2.08845 + A41 2.09665 -0.00000 0.00000 0.00000 0.00000 2.09666 + A42 2.08567 0.00000 0.00000 0.00016 0.00016 2.08583 + A43 2.09798 -0.00000 0.00000 -0.00008 -0.00008 2.09790 + A44 2.09952 -0.00000 0.00000 -0.00008 -0.00008 2.09944 + A45 2.09366 -0.00004 0.00000 -0.00011 -0.00011 2.09355 + A46 2.09691 0.00002 0.00000 -0.00004 -0.00005 2.09686 + A47 2.09237 0.00002 0.00000 0.00021 0.00021 2.09258 + A48 2.08296 0.00004 0.00000 -0.00028 -0.00028 2.08268 + A49 2.13856 0.00006 0.00000 0.00412 0.00412 2.14268 + A50 2.06070 -0.00010 0.00000 -0.00386 -0.00385 2.05684 + A51 2.09658 0.00000 0.00000 0.00015 0.00015 2.09673 + A52 2.09757 -0.00002 0.00000 0.00030 0.00030 2.09787 + A53 2.08873 0.00002 0.00000 -0.00039 -0.00039 2.08834 + A54 2.11557 -0.00002 0.00000 0.00022 0.00023 2.11579 + A55 2.07933 0.00001 0.00000 -0.00006 -0.00006 2.07927 + A56 2.08794 0.00001 0.00000 -0.00012 -0.00012 2.08781 + A57 2.05867 0.00002 0.00000 -0.00059 -0.00060 2.05806 + A58 2.12072 0.00008 0.00000 0.00046 0.00043 2.12115 + A59 2.10374 -0.00010 0.00000 -0.00001 -0.00005 2.10369 + A60 2.11859 -0.00000 0.00000 0.00059 0.00059 2.11919 + A61 2.07970 0.00000 0.00000 -0.00064 -0.00064 2.07906 + A62 2.08489 -0.00000 0.00000 0.00005 0.00005 2.08494 + A63 1.82588 -0.00018 0.00000 0.00596 0.00596 1.83183 + A64 1.94233 -0.00002 0.00000 -0.00005 -0.00006 1.94226 + A65 1.93858 0.00003 0.00000 0.00443 0.00442 1.94301 + A66 1.93340 -0.00000 0.00000 -0.00389 -0.00389 1.92951 + A67 1.88912 0.00000 0.00000 0.00360 0.00359 1.89271 + A68 1.88459 0.00002 0.00000 -0.00442 -0.00444 1.88015 + A69 1.87334 -0.00003 0.00000 0.00027 0.00028 1.87362 + D1 0.01817 -0.00001 0.00000 0.00094 0.00094 0.01911 + D2 -3.13476 0.00000 0.00000 -0.00011 -0.00011 -3.13487 + D3 -3.12618 -0.00001 0.00000 0.00058 0.00058 -3.12560 + D4 0.00407 -0.00000 0.00000 -0.00047 -0.00047 0.00361 + D5 -0.00062 -0.00001 0.00000 -0.00041 -0.00041 -0.00103 + D6 3.13374 -0.00001 0.00000 0.00020 0.00021 3.13394 + D7 -3.13948 -0.00001 0.00000 -0.00006 -0.00006 -3.13954 + D8 -0.00513 -0.00001 0.00000 0.00056 0.00056 -0.00457 + D9 -0.00490 0.00001 0.00000 -0.00091 -0.00091 -0.00581 + D10 3.13118 0.00002 0.00000 -0.00132 -0.00132 3.12986 + D11 -3.13517 0.00000 0.00000 0.00014 0.00014 -3.13503 + D12 0.00090 0.00001 0.00000 -0.00027 -0.00027 0.00063 + D13 -0.02513 0.00001 0.00000 0.00034 0.00034 -0.02479 + D14 3.08231 0.00003 0.00000 -0.00635 -0.00634 3.07596 + D15 3.12182 0.00000 0.00000 0.00074 0.00074 3.12256 + D16 -0.05393 0.00002 0.00000 -0.00595 -0.00595 -0.05987 + D17 0.04356 -0.00003 0.00000 0.00021 0.00021 0.04377 + D18 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-0.01032 -0.87479 + D36 -0.89135 0.00002 0.00000 -0.01402 -0.01402 -0.90537 + D37 2.27807 0.00003 0.00000 -0.01390 -0.01390 2.26418 + D38 -0.89310 0.00049 0.00000 0.00077 0.00077 -0.89233 + D39 2.24734 0.00041 0.00000 0.00513 0.00513 2.25247 + D40 -3.09454 0.00001 0.00000 -0.00010 -0.00010 -3.09465 + D41 0.03532 0.00000 0.00000 -0.00068 -0.00068 0.03465 + D42 0.01971 -0.00000 0.00000 -0.00022 -0.00022 0.01949 + D43 -3.13361 -0.00001 0.00000 -0.00079 -0.00079 -3.13440 + D44 3.10089 -0.00001 0.00000 0.00044 0.00044 3.10133 + D45 -0.04826 -0.00001 0.00000 0.00057 0.00057 -0.04769 + D46 -0.01358 0.00000 0.00000 0.00059 0.00059 -0.01300 + D47 3.12045 0.00000 0.00000 0.00072 0.00072 3.12117 + D48 -0.01380 0.00000 0.00000 -0.00022 -0.00022 -0.01402 + D49 3.12721 -0.00000 0.00000 -0.00028 -0.00028 3.12693 + D50 3.13953 0.00001 0.00000 0.00036 0.00036 3.13988 + D51 -0.00265 0.00000 0.00000 0.00030 0.00030 -0.00235 + D52 0.00150 -0.00000 0.00000 -0.00051 -0.00051 0.00099 + D53 3.13588 -0.00000 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-3.11167 + D89 0.01324 0.00002 0.00000 0.01711 0.01710 0.03035 + D90 0.06137 0.00003 0.00000 0.19309 0.19309 0.25446 + D91 2.16747 0.00004 0.00000 0.20064 0.20065 2.36811 + D92 -2.03548 0.00002 0.00000 0.20132 0.20131 -1.83417 + D93 -3.09187 0.00000 0.00000 0.17896 0.17896 -2.91291 + D94 -0.98578 0.00002 0.00000 0.18652 0.18652 -0.79926 + D95 1.09446 -0.00001 0.00000 0.18720 0.18719 1.28165 + Item Value Threshold Converged? + Maximum Force 0.000485 0.000450 NO + RMS Force 0.000076 0.000300 YES + Maximum Displacement 0.473941 0.001800 NO + RMS Displacement 0.078594 0.001200 NO + Predicted change in Energy=-4.421317D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.354739 -2.980656 2.161845 + 2 6 0 -2.706892 -2.689005 2.303986 + 3 6 0 -3.378682 -2.005875 1.298139 + 4 6 0 -2.725286 -1.592417 0.136558 + 5 6 0 -1.363345 -1.866486 0.040483 + 6 6 0 -0.674547 -2.566819 1.022223 + 7 1 0 -0.823737 -3.526389 2.934103 + 8 1 0 -3.240514 -3.004296 3.194141 + 9 1 0 -4.435161 -1.781091 1.390246 + 10 1 0 0.380078 -2.784203 0.907976 + 11 53 0 -0.214187 -1.203159 -1.648941 + 12 6 0 -3.525328 -0.918141 -0.984395 + 13 8 0 -2.974952 -0.939220 -2.113697 + 14 8 0 -4.634995 -0.446829 -0.683803 + 15 6 0 1.835200 -0.728657 -1.269601 + 16 6 0 2.330350 -0.290640 -0.102463 + 17 6 0 3.787378 0.062903 -0.109895 + 18 6 0 4.231510 1.302239 0.364372 + 19 6 0 4.729427 -0.832044 -0.624591 + 20 6 0 5.576422 1.644348 0.303035 + 21 1 0 3.515544 2.007143 0.773670 + 22 6 0 6.077843 -0.492404 -0.678979 + 23 1 0 4.399509 -1.803037 -0.977411 + 24 6 0 6.506113 0.747610 -0.218294 + 25 1 0 5.900060 2.615236 0.663138 + 26 1 0 6.794825 -1.202932 -1.076645 + 27 1 0 7.557050 1.013085 -0.258666 + 28 6 0 0.068603 1.906621 0.196355 + 29 6 0 0.124321 0.944200 1.204349 + 30 6 0 -0.973178 0.771400 2.043829 + 31 6 0 -2.112801 1.549864 1.872312 + 32 6 0 -2.194250 2.496790 0.853031 + 33 6 0 -1.082074 2.661738 0.022565 + 34 1 0 0.916042 2.052538 -0.464849 + 35 1 0 -0.952260 0.014176 2.820604 + 36 1 0 -2.961783 1.396511 2.531432 + 37 1 0 -1.116468 3.396425 -0.776587 + 38 16 0 1.576275 -0.038428 1.519959 + 39 6 0 -3.445979 3.299358 0.622710 + 40 1 0 -4.124987 3.228197 1.475145 + 41 1 0 -3.215906 4.354365 0.450838 + 42 1 0 -3.980139 2.933539 -0.260430 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390534 0.000000 + 3 C 2.406768 1.389134 0.000000 + 4 C 2.812010 2.429113 1.395402 0.000000 + 5 C 2.396169 2.757735 2.379645 1.392562 0.000000 + 6 C 1.390201 2.405883 2.775451 2.437087 1.388784 + 7 H 1.084514 2.155118 3.393536 3.896460 3.379273 + 8 H 2.149963 1.084683 2.147267 3.407004 3.842386 + 9 H 3.394602 2.155491 1.084047 2.128615 3.356367 + 10 H 2.149505 3.389291 3.858277 3.414488 2.152736 + 11 I 4.356885 4.903769 4.398143 3.105664 2.148190 + 12 C 4.343300 3.823512 2.532713 1.533378 2.573695 + 13 O 5.007276 4.759152 3.597413 2.356405 2.845627 + 14 O 5.027731 4.203786 2.817276 2.373257 3.639191 + 15 C 5.198273 6.102794 5.950558 4.849887 3.638910 + 16 C 5.093443 6.075933 6.123460 5.226013 4.018346 + 17 C 6.392607 7.454889 7.590442 6.724256 5.502282 + 18 C 7.265003 8.236113 8.350482 7.538431 6.438022 + 19 C 7.028359 8.205102 8.415236 7.531949 6.215646 + 20 C 8.537378 9.560075 9.721535 8.911942 7.781726 + 21 H 7.108082 7.944456 7.994356 7.232614 6.272649 + 22 C 8.336963 9.533872 9.778827 8.908996 7.601119 + 23 H 6.659811 7.877401 8.106758 7.214430 5.852403 + 24 C 9.019868 10.151438 10.372580 9.529973 8.296314 + 25 H 9.283977 10.242411 10.385227 9.611359 8.557487 + 26 H 8.947821 10.194102 10.477813 9.605003 8.260993 + 27 H 10.061253 11.208085 11.451113 10.614673 9.378425 + 28 C 5.456605 5.767605 5.329665 4.478020 4.038702 + 29 C 4.302199 4.735520 4.580696 3.961675 3.386398 + 30 C 3.773254 3.879156 3.749101 3.506451 3.335277 + 31 C 4.602619 4.302011 3.817775 3.641690 3.948256 + 32 C 5.693873 5.409302 4.677071 4.185326 4.515398 + 33 C 6.040487 6.039485 5.356129 4.561905 4.536987 + 34 H 6.114656 6.578323 6.166320 5.187163 4.561767 + 35 H 3.092729 3.263865 3.505143 3.595673 3.381561 + 36 H 4.677476 4.099773 3.642945 3.837323 4.405336 + 37 H 7.025548 7.003702 6.213449 5.320778 5.331678 + 38 S 4.202329 5.097625 5.335883 4.778296 3.764573 + 39 C 6.795646 6.263659 5.348479 4.968421 5.600205 + 40 H 6.833424 6.140948 5.289973 5.195122 5.969985 + 41 H 7.758480 7.300843 6.418494 5.975257 6.503796 + 42 H 6.909258 6.309547 5.214279 4.713442 5.475254 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144368 0.000000 + 8 H 3.390103 2.486164 0.000000 + 9 H 3.859407 4.297900 2.485448 0.000000 + 10 H 1.082840 2.470871 4.287619 4.942200 0.000000 + 11 I 3.034241 5.174287 5.988171 5.233286 3.064421 + 12 C 3.856372 5.427355 4.679030 2.685404 4.723923 + 13 O 4.216033 6.066421 5.701597 3.888261 4.877571 + 14 O 4.805208 6.090864 4.850120 2.474241 5.757433 + 15 C 3.863953 5.706871 7.132069 6.892012 3.329338 + 16 C 3.933868 5.444178 7.018978 7.086731 3.323012 + 17 C 5.301500 6.588726 8.349588 8.559257 4.555411 + 18 C 6.282656 7.448133 9.076616 9.255837 5.641635 + 19 C 5.909685 7.124705 9.100623 9.431326 5.007646 + 20 C 7.571378 8.638349 10.378185 10.637078 6.854196 + 21 H 6.208041 7.356412 8.753143 8.828623 5.727668 + 22 C 7.265815 8.360098 10.399155 10.791925 6.343130 + 23 H 5.507082 6.749236 8.787196 9.146457 4.546779 + 24 C 8.005386 9.051595 10.987185 11.344302 7.160342 + 25 H 8.379027 9.385429 11.024300 11.254917 7.725548 + 26 H 7.877624 8.917793 11.054074 11.512271 6.898414 + 27 H 9.067281 10.051775 12.026995 12.423342 8.203010 + 28 C 4.609338 6.148913 6.637325 5.942094 4.754709 + 29 C 3.605359 4.886413 5.556258 5.315134 3.748899 + 30 C 3.503793 4.391573 4.551913 4.350598 3.970363 + 31 C 4.442780 5.343915 4.874355 4.089132 5.092006 + 32 C 5.289448 6.518271 6.069383 4.859069 5.875294 + 33 C 5.338840 6.843735 6.842639 5.731708 5.707900 + 34 H 5.106840 6.760483 7.499116 6.839112 5.056281 + 35 H 3.157979 3.544714 3.806154 4.171271 3.642005 + 36 H 4.818417 5.382224 4.459145 3.683789 5.593033 + 37 H 6.244301 7.860043 7.826077 6.520396 6.578569 + 38 S 3.421506 4.463825 5.899213 6.260276 3.056909 + 39 C 6.500190 7.668736 6.811059 5.232452 7.192344 + 40 H 6.759651 7.658410 6.525427 5.019600 7.534338 + 41 H 7.395118 8.602055 7.853419 6.325574 8.006199 + 42 H 6.544163 7.867565 6.909341 5.015926 7.284864 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.389175 0.000000 + 13 O 2.812025 1.256456 0.000000 + 14 O 4.587708 1.242518 2.245615 0.000000 + 15 C 2.137531 5.371453 4.888190 6.502769 0.000000 + 16 C 3.114315 5.954874 5.710687 6.991307 1.341359 + 17 C 4.470358 7.429863 7.123804 8.457278 2.404680 + 18 C 5.485861 8.180329 7.943429 9.097956 3.540721 + 19 C 5.062247 8.263041 7.847699 9.372528 2.967031 + 20 C 6.741637 9.542833 9.254265 10.469952 4.701178 + 21 H 5.485069 7.824445 7.690545 8.635826 3.805668 + 22 C 6.405907 9.617453 9.176664 10.712935 4.290066 + 23 H 4.700745 7.974091 7.511325 9.140446 2.795594 + 24 C 7.142457 10.197619 9.814711 11.214618 5.010193 + 25 H 7.570329 10.199855 9.955441 11.053410 5.607155 + 26 H 7.032338 10.324493 9.828202 11.461535 4.985985 + 27 H 8.199800 11.272772 10.870864 12.286498 6.065906 + 28 C 3.627096 4.721206 4.764282 5.332657 3.494937 + 29 C 3.587061 4.645304 4.915506 5.305768 3.441799 + 30 C 4.255761 4.305596 4.921214 4.725777 4.595212 + 31 C 4.856243 4.030763 4.777773 4.108767 5.536243 + 32 C 4.885708 4.099958 4.606207 4.121164 5.580819 + 33 C 4.299371 4.449605 4.594944 4.773405 4.655637 + 34 H 3.644044 5.368484 5.177755 6.091698 3.037684 + 35 H 4.690788 4.686993 5.417340 5.104501 5.005149 + 36 H 5.637650 4.246909 5.199331 4.066359 6.478830 + 37 H 4.767735 4.945833 4.903025 5.211453 5.096245 + 38 S 3.821555 5.750829 5.893093 6.603274 2.885325 + 39 C 5.989786 4.514020 5.067083 4.141817 6.906272 + 40 H 6.685147 4.858090 5.618695 4.292666 7.662516 + 41 H 6.656235 5.473111 5.887015 5.133486 7.369579 + 42 H 5.763907 3.945430 4.409452 3.469145 6.946097 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499326 0.000000 + 18 C 2.523808 1.399334 0.000000 + 19 C 2.514221 1.397604 2.404399 0.000000 + 20 C 3.800735 2.423254 1.389096 2.776762 0.000000 + 21 H 2.729853 2.152824 1.084906 3.389635 2.144839 + 22 C 3.796944 2.424552 2.778177 1.391596 2.404472 + 23 H 2.708191 2.146863 3.386937 1.084506 3.861234 + 24 C 4.304460 2.805725 2.412661 2.411846 1.392928 + 25 H 4.666164 3.402265 2.144127 3.861654 1.084914 + 26 H 4.659704 3.403187 3.863029 2.146574 3.390432 + 27 H 5.389108 3.890425 3.395733 3.396153 2.153344 + 28 C 3.167451 4.162016 4.209905 5.467862 5.515091 + 29 C 2.845900 3.990226 4.207463 5.263749 5.570275 + 30 C 4.080171 5.272892 5.494646 6.497014 6.832983 + 31 C 5.198921 6.399399 6.525755 7.663164 7.848293 + 32 C 5.399512 6.529235 6.554092 7.823158 7.836612 + 33 C 4.514067 5.521146 5.495384 6.811672 6.741610 + 34 H 2.760810 3.511298 3.498984 4.784166 4.740823 + 35 H 4.405991 5.572644 5.879086 6.698285 7.184657 + 36 H 6.147402 7.369281 7.513222 8.607070 8.827691 + 37 H 5.092097 5.966956 5.855619 7.216478 7.002152 + 38 S 1.806790 2.748757 3.191087 3.895033 4.507084 + 39 C 6.839586 7.958191 7.937195 9.244539 9.178505 + 40 H 7.519470 8.668157 8.647205 9.964692 9.899482 + 41 H 7.255561 8.232682 8.049034 9.549016 9.201688 + 42 H 7.088198 8.282363 8.395397 9.495723 9.659573 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863069 0.000000 + 23 H 4.285458 2.150262 0.000000 + 24 C 3.393217 1.390424 3.394089 0.000000 + 25 H 2.463313 3.389736 4.946128 2.152266 0.000000 + 26 H 4.947922 1.084920 2.471338 2.150520 4.290204 + 27 H 4.288081 2.152025 4.291526 1.084700 2.482383 + 28 C 3.496398 6.529356 5.822030 6.554142 5.892870 + 29 C 3.579905 6.407431 5.530336 6.541393 6.036922 + 30 C 4.825866 7.663405 6.679924 7.813933 7.248961 + 31 C 5.752772 8.818536 7.859583 8.905050 8.173314 + 32 C 5.731299 8.928037 8.081874 8.938886 8.097403 + 33 C 4.704333 7.855265 7.140163 7.829590 7.011611 + 34 H 2.879827 5.759060 5.221372 5.745653 5.140956 + 35 H 5.303124 7.869311 6.809450 8.087036 7.640318 + 36 H 6.739315 9.776993 8.760007 9.880442 9.138276 + 37 H 5.078281 8.178669 7.582924 8.088984 7.205188 + 38 S 2.915831 5.030461 4.161893 5.286083 5.145016 + 39 C 7.082048 10.333200 9.494551 10.308387 9.371132 + 40 H 7.769218 11.071623 10.197812 11.047231 10.076539 + 41 H 7.136252 10.542363 9.896870 10.391057 9.282806 + 42 H 7.623177 10.633685 9.652342 10.711747 9.928375 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482097 0.000000 + 28 C 7.518770 7.555282 0.000000 + 29 C 7.369445 7.575659 1.394780 0.000000 + 30 C 8.601000 8.838816 2.405659 1.392513 0.000000 + 31 C 9.778549 9.916411 2.773920 2.411995 1.390743 + 32 C 9.910351 9.925981 2.428997 2.812425 2.426105 + 33 C 8.842481 8.799523 1.387250 2.408722 2.769612 + 34 H 6.747775 6.725025 1.084728 2.154404 3.391745 + 35 H 8.757124 9.104289 3.392667 2.153196 1.084991 + 36 H 10.722254 10.889330 3.859539 3.389658 2.140811 + 37 H 9.156019 9.009910 2.137879 3.387783 3.855650 + 38 S 5.944046 6.327626 2.794319 1.781386 2.725797 + 39 C 11.315144 11.272556 3.804442 4.316494 3.811154 + 40 H 12.057728 12.015939 4.579089 4.831831 4.036478 + 41 H 11.551255 11.301510 4.104170 4.832610 4.517199 + 42 H 11.570499 11.695934 4.201847 4.790578 4.361911 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393641 0.000000 + 33 C 2.391700 1.397790 0.000000 + 34 H 3.858612 3.407063 2.145032 0.000000 + 35 H 2.145798 3.402536 3.854278 4.294144 0.000000 + 36 H 1.085693 2.148663 3.380610 4.944249 2.456146 + 37 H 3.379221 2.150956 1.086090 2.456483 4.940279 + 38 S 4.031886 4.592274 4.074298 2.957619 2.843930 + 39 C 2.529743 1.504656 2.520869 4.665251 4.673520 + 40 H 2.650176 2.156322 3.419091 5.527903 4.712365 + 41 H 3.332064 2.157805 2.757107 4.817664 5.438485 + 42 H 3.154377 2.149406 2.924507 4.979009 5.213780 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283437 0.000000 + 38 S 4.865810 4.931856 0.000000 + 39 C 2.738338 2.719204 6.096631 0.000000 + 40 H 2.413267 3.761619 6.570938 1.092136 0.000000 + 41 H 3.625238 2.613783 6.588220 1.093395 1.773100 + 42 H 3.345743 2.946403 6.547985 1.095027 1.766359 + 41 42 + 41 H 0.000000 + 42 H 1.763150 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.797544 -1.499756 2.952395 + 2 6 0 -3.117789 -1.074179 2.855339 + 3 6 0 -3.666962 -0.795170 1.610245 + 4 6 0 -2.919774 -0.924942 0.438914 + 5 6 0 -1.590198 -1.316966 0.572223 + 6 6 0 -1.024743 -1.622536 1.803324 + 7 1 0 -1.362966 -1.734576 3.917885 + 8 1 0 -3.722914 -0.970816 3.749585 + 9 1 0 -4.697922 -0.472971 1.518227 + 10 1 0 0.006194 -1.946566 1.871996 + 11 53 0 -0.299537 -1.464016 -1.138711 + 12 6 0 -3.591782 -0.689792 -0.919157 + 13 8 0 -2.993165 -1.196853 -1.900599 + 14 8 0 -4.660206 -0.055503 -0.920250 + 15 6 0 1.767295 -1.034960 -0.802325 + 16 6 0 2.248518 -0.210411 0.139900 + 17 6 0 3.732854 -0.000011 0.118514 + 18 6 0 4.278871 1.288365 0.109187 + 19 6 0 4.601418 -1.094037 0.073765 + 20 6 0 5.653214 1.475496 0.033335 + 21 1 0 3.620431 2.149641 0.150206 + 22 6 0 5.978656 -0.906688 0.005543 + 23 1 0 4.190663 -2.097410 0.099804 + 24 6 0 6.509632 0.378146 -0.017845 + 25 1 0 6.057371 2.482125 0.013488 + 26 1 0 6.636971 -1.768595 -0.022531 + 27 1 0 7.583015 0.525660 -0.069463 + 28 6 0 0.212961 2.090630 -0.631113 + 29 6 0 0.121219 1.603423 0.672583 + 30 6 0 -1.027079 1.859934 1.417368 + 31 6 0 -2.071132 2.591221 0.861187 + 32 6 0 -2.006008 3.061733 -0.449009 + 33 6 0 -0.844366 2.800482 -1.181234 + 34 1 0 1.101529 1.898865 -1.222981 + 35 1 0 -1.121255 1.471899 2.426211 + 36 1 0 -2.961899 2.775473 1.453905 + 37 1 0 -0.764828 3.160065 -2.202980 + 38 16 0 1.447715 0.718474 1.466692 + 39 6 0 -3.156157 3.800351 -1.077969 + 40 1 0 -3.878831 4.123340 -0.325518 + 41 1 0 -2.810897 4.680951 -1.626469 + 42 1 0 -3.682286 3.157039 -1.791006 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2625552 0.1130907 0.1021765 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3364.7069224367 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3364.6698490857 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3364.6645153832 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.59D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999581 0.028757 0.000091 -0.003214 Ang= 3.32 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38836812. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1507. + Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2111 1506. + Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3594. + Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1869 54. + Error on total polarization charges = 0.06458 + SCF Done: E(RwB97XD) = -8316.25171271 A.U. after 16 cycles + NFock= 16 Conv=0.37D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.35 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000026290 -0.000009215 0.000008628 + 2 6 0.000002850 -0.000027570 -0.000028224 + 3 6 -0.000012498 0.000030325 0.000018851 + 4 6 -0.000112842 -0.000228624 -0.000051302 + 5 6 0.000017619 0.000150362 0.000029180 + 6 6 0.000010253 0.000084684 -0.000010723 + 7 1 -0.000009053 -0.000001124 -0.000008445 + 8 1 0.000001443 0.000018932 0.000003585 + 9 1 -0.000004420 -0.000021443 -0.000018116 + 10 1 0.000031176 -0.000024689 0.000013135 + 11 53 -0.000101085 -0.000123304 0.000181985 + 12 6 0.000050190 0.000051877 -0.000001267 + 13 8 0.000024333 0.000019556 0.000090345 + 14 8 0.000040621 -0.000269839 -0.000129449 + 15 6 0.000061717 0.000020529 -0.000134464 + 16 6 -0.000067746 -0.000104466 -0.000106440 + 17 6 -0.000012523 0.000090172 -0.000048222 + 18 6 0.000032364 -0.000031690 0.000001470 + 19 6 -0.000026942 0.000009997 0.000001061 + 20 6 0.000009803 -0.000007673 0.000018940 + 21 1 0.000010714 -0.000007706 0.000037525 + 22 6 0.000012742 0.000014887 -0.000003364 + 23 1 -0.000015722 -0.000004670 0.000013736 + 24 6 0.000002991 -0.000018333 0.000033363 + 25 1 0.000009300 0.000000291 0.000000242 + 26 1 -0.000006639 -0.000003235 -0.000017919 + 27 1 0.000003967 -0.000004699 0.000004602 + 28 6 0.000186428 -0.000104478 0.000151771 + 29 6 -0.000008169 -0.000024379 -0.000237699 + 30 6 -0.000110991 0.000106924 0.000125800 + 31 6 -0.000074764 -0.000060326 0.000058377 + 32 6 0.000100470 0.000272521 -0.000504875 + 33 6 -0.000081587 0.000037834 0.000036998 + 34 1 -0.000029444 -0.000003926 -0.000016152 + 35 1 0.000017524 0.000041390 0.000022687 + 36 1 -0.000041544 -0.000018098 -0.000001898 + 37 1 -0.000014155 -0.000051317 -0.000008024 + 38 16 0.000051516 0.000115244 0.000074206 + 39 6 -0.000173615 -0.000343039 0.000198106 + 40 1 -0.000031597 0.000102706 0.000082159 + 41 1 0.000126213 0.000020438 0.000063081 + 42 1 0.000104811 0.000305176 0.000056749 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000504875 RMS 0.000098694 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001842213 RMS 0.000337165 + Search for a local minimum. + Step number 28 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 20 21 22 23 + 24 25 26 27 28 + DE= 4.07D-05 DEPred=-4.42D-05 R=-9.20D-01 + Trust test=-9.20D-01 RLast= 4.78D-01 DXMaxT set to 5.00D-02 + ITU= -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 + ITU= -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00023 0.00346 0.00534 0.00652 0.01433 + Eigenvalues --- 0.01678 0.01715 0.01735 0.01767 0.01785 + Eigenvalues --- 0.01811 0.01862 0.01883 0.01910 0.02091 + Eigenvalues --- 0.02186 0.02209 0.02317 0.02391 0.02402 + Eigenvalues --- 0.02490 0.02542 0.02555 0.02679 0.02698 + Eigenvalues --- 0.02769 0.02810 0.02877 0.02893 0.02934 + Eigenvalues --- 0.02957 0.03114 0.04337 0.05499 0.05765 + Eigenvalues --- 0.06175 0.08541 0.10540 0.10695 0.11090 + Eigenvalues --- 0.11166 0.11191 0.11373 0.11579 0.11759 + Eigenvalues --- 0.11838 0.12119 0.12230 0.12233 0.12259 + Eigenvalues --- 0.12465 0.12547 0.12641 0.13610 0.14032 + Eigenvalues --- 0.14662 0.15633 0.16963 0.17498 0.18146 + Eigenvalues --- 0.18767 0.18934 0.19060 0.19247 0.19427 + Eigenvalues --- 0.19503 0.19534 0.19652 0.20341 0.20674 + Eigenvalues --- 0.21661 0.22573 0.24273 0.25703 0.26708 + Eigenvalues --- 0.28103 0.28896 0.29455 0.30682 0.32657 + Eigenvalues --- 0.32904 0.33665 0.34292 0.34735 0.35653 + Eigenvalues --- 0.36013 0.36058 0.36102 0.36150 0.36162 + Eigenvalues --- 0.36248 0.36266 0.36276 0.36301 0.36447 + Eigenvalues --- 0.36457 0.37018 0.37585 0.39982 0.41483 + Eigenvalues --- 0.42252 0.42447 0.42587 0.42944 0.43292 + Eigenvalues --- 0.47381 0.47580 0.47737 0.47787 0.48027 + Eigenvalues --- 0.48155 0.51627 0.51639 0.51718 0.54254 + Eigenvalues --- 0.56543 0.69844 0.79275 1.21906 3.67403 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 + RFO step: Lambda=-1.09410368D-04. + DIIS inversion failure, remove point 10. + RFO-DIIS uses 9 points instead of 10 + EnCoef did 17 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.43034 0.07746 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.49221 + Iteration 1 RMS(Cart)= 0.05354314 RMS(Int)= 0.00312964 + Iteration 2 RMS(Cart)= 0.00328546 RMS(Int)= 0.00001315 + Iteration 3 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000106 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62773 0.00003 -0.00007 0.00000 -0.00007 2.62766 + R2 2.62710 0.00001 0.00007 0.00000 0.00007 2.62717 + R3 2.04943 -0.00001 -0.00003 0.00000 -0.00003 2.04940 + R4 2.62508 0.00000 -0.00000 0.00000 -0.00000 2.62508 + R5 2.04975 -0.00001 -0.00003 0.00000 -0.00003 2.04972 + R6 2.63693 -0.00004 -0.00000 0.00000 -0.00001 2.63692 + R7 2.04855 -0.00000 0.00002 0.00000 0.00002 2.04857 + R8 2.63156 -0.00011 0.00031 0.00000 0.00031 2.63187 + R9 2.89766 -0.00011 0.00007 0.00000 0.00007 2.89774 + R10 2.62442 -0.00002 0.00014 0.00000 0.00014 2.62456 + R11 4.05949 -0.00005 0.00120 0.00000 0.00120 4.06069 + R12 2.04627 0.00003 0.00005 0.00000 0.00005 2.04632 + R13 4.03935 0.00010 0.00309 0.00000 0.00309 4.04243 + R14 2.37436 -0.00007 -0.00010 0.00000 -0.00010 2.37426 + R15 2.34802 -0.00017 -0.00002 0.00000 -0.00002 2.34800 + R16 2.53480 0.00016 0.00009 0.00000 0.00009 2.53489 + R17 2.83332 0.00003 -0.00025 0.00000 -0.00025 2.83306 + R18 3.41434 0.00016 0.00099 0.00000 0.00099 3.41533 + R19 2.64436 0.00001 0.00007 0.00000 0.00007 2.64442 + R20 2.64109 -0.00003 0.00020 0.00000 0.00020 2.64129 + R21 2.62501 0.00003 0.00006 0.00000 0.00006 2.62507 + R22 2.05018 0.00000 -0.00009 0.00000 -0.00009 2.05009 + R23 2.62974 0.00000 -0.00011 0.00000 -0.00011 2.62963 + R24 2.04942 0.00000 -0.00003 0.00000 -0.00003 2.04939 + R25 2.63225 0.00000 -0.00014 0.00000 -0.00014 2.63212 + R26 2.05019 0.00000 0.00002 0.00000 0.00002 2.05021 + R27 2.62752 -0.00001 0.00011 0.00000 0.00011 2.62763 + R28 2.05020 0.00000 -0.00000 0.00000 -0.00000 2.05020 + R29 2.04979 0.00000 -0.00000 0.00000 -0.00000 2.04978 + R30 2.63575 -0.00007 0.00100 0.00000 0.00100 2.63675 + R31 2.62152 0.00012 -0.00102 0.00000 -0.00102 2.62051 + R32 2.04984 -0.00001 -0.00000 0.00000 -0.00000 2.04984 + R33 2.63147 0.00017 -0.00114 0.00000 -0.00114 2.63033 + R34 3.36633 0.00017 0.00056 0.00000 0.00056 3.36690 + R35 2.62812 0.00010 0.00098 0.00000 0.00098 2.62910 + R36 2.05034 -0.00001 -0.00005 0.00000 -0.00005 2.05028 + R37 2.63360 0.00017 -0.00106 0.00000 -0.00106 2.63254 + R38 2.05166 0.00003 -0.00005 0.00000 -0.00005 2.05161 + R39 2.64144 -0.00008 0.00112 0.00000 0.00112 2.64256 + R40 2.84339 -0.00004 -0.00016 0.00000 -0.00016 2.84322 + R41 2.05241 -0.00003 0.00006 0.00000 0.00006 2.05247 + R42 2.06384 0.00008 -0.00007 0.00000 -0.00007 2.06377 + R43 2.06622 0.00004 0.00088 0.00000 0.00088 2.06709 + R44 2.06930 -0.00020 -0.00068 0.00000 -0.00068 2.06862 + A1 2.09108 0.00000 0.00013 0.00000 0.00013 2.09121 + A2 2.10466 -0.00000 0.00000 0.00000 0.00000 2.10466 + A3 2.08744 0.00000 -0.00013 0.00000 -0.00013 2.08731 + A4 2.09368 0.00001 -0.00021 0.00000 -0.00021 2.09347 + A5 2.09590 0.00000 0.00021 0.00000 0.00021 2.09611 + A6 2.09354 -0.00001 0.00001 0.00000 0.00001 2.09355 + A7 2.12001 -0.00006 0.00010 0.00000 0.00010 2.12011 + A8 2.10802 0.00004 0.00018 0.00000 0.00018 2.10820 + A9 2.05514 0.00002 -0.00027 0.00000 -0.00027 2.05487 + A10 2.04549 0.00007 0.00030 0.00000 0.00031 2.04580 + A11 2.08808 0.00018 -0.00011 0.00000 -0.00010 2.08798 + A12 2.14884 -0.00025 -0.00003 0.00000 -0.00003 2.14881 + A13 2.13595 0.00001 -0.00056 0.00000 -0.00056 2.13539 + A14 2.11375 -0.00001 -0.00102 0.00000 -0.00102 2.11273 + A15 2.03346 -0.00000 0.00159 0.00000 0.00159 2.03506 + A16 2.07937 -0.00004 0.00030 0.00000 0.00030 2.07967 + A17 2.09816 -0.00000 -0.00056 0.00000 -0.00056 2.09760 + A18 2.10563 0.00004 0.00026 0.00000 0.00026 2.10590 + A19 2.02847 0.00064 0.00115 0.00000 0.00115 2.02962 + A20 2.00549 -0.00010 -0.00006 0.00000 -0.00006 2.00543 + A21 2.04419 0.00009 0.00041 0.00000 0.00041 2.04461 + A22 2.23319 0.00000 -0.00032 0.00000 -0.00032 2.23287 + A23 2.19054 0.00184 -0.00296 0.00000 -0.00296 2.18758 + A24 2.01686 -0.00053 0.00053 0.00000 0.00053 2.01739 + A25 2.30885 0.00125 -0.00187 0.00000 -0.00187 2.30697 + A26 1.95748 -0.00072 0.00135 0.00000 0.00135 1.95882 + A27 2.11250 0.00017 0.00075 0.00000 0.00075 2.11324 + A28 2.10118 -0.00015 -0.00046 0.00000 -0.00046 2.10071 + A29 2.06918 -0.00002 -0.00028 0.00000 -0.00028 2.06890 + A30 2.10650 -0.00000 0.00012 0.00000 0.00012 2.10662 + A31 2.08732 0.00001 0.00010 0.00000 0.00010 2.08741 + A32 2.08930 -0.00001 -0.00021 0.00000 -0.00021 2.08910 + A33 2.10742 0.00003 0.00016 0.00000 0.00016 2.10758 + A34 2.08068 -0.00003 -0.00018 0.00000 -0.00018 2.08050 + A35 2.09506 0.00000 0.00002 0.00000 0.00002 2.09508 + A36 2.09923 0.00000 0.00008 0.00000 0.00008 2.09931 + A37 2.08813 0.00001 -0.00008 0.00000 -0.00008 2.08805 + A38 2.09583 -0.00001 -0.00001 0.00000 -0.00001 2.09582 + A39 2.09806 -0.00000 0.00003 0.00000 0.00003 2.09809 + A40 2.08845 -0.00001 0.00000 0.00000 0.00000 2.08845 + A41 2.09666 0.00001 -0.00003 0.00000 -0.00003 2.09662 + A42 2.08583 -0.00001 -0.00011 0.00000 -0.00011 2.08572 + A43 2.09790 0.00001 0.00005 0.00000 0.00005 2.09795 + A44 2.09944 0.00000 0.00006 0.00000 0.00006 2.09950 + A45 2.09355 0.00010 -0.00009 0.00000 -0.00009 2.09346 + A46 2.09686 -0.00003 0.00009 0.00000 0.00009 2.09695 + A47 2.09258 -0.00007 -0.00004 0.00000 -0.00004 2.09254 + A48 2.08268 -0.00006 0.00036 0.00000 0.00036 2.08304 + A49 2.14268 -0.00038 -0.00302 0.00000 -0.00302 2.13967 + A50 2.05684 0.00042 0.00265 0.00000 0.00265 2.05949 + A51 2.09673 -0.00003 -0.00016 0.00000 -0.00016 2.09657 + A52 2.09787 0.00001 -0.00024 0.00000 -0.00024 2.09764 + A53 2.08834 0.00002 0.00038 0.00000 0.00038 2.08872 + A54 2.11579 0.00004 -0.00019 0.00000 -0.00019 2.11560 + A55 2.07927 -0.00001 -0.00002 0.00000 -0.00002 2.07925 + A56 2.08781 -0.00003 0.00017 0.00000 0.00017 2.08799 + A57 2.05806 -0.00005 0.00045 0.00000 0.00045 2.05851 + A58 2.12115 -0.00019 0.00051 0.00000 0.00052 2.12167 + A59 2.10369 0.00024 -0.00084 0.00000 -0.00083 2.10286 + A60 2.11919 0.00001 -0.00037 0.00000 -0.00037 2.11882 + A61 2.07906 -0.00000 0.00056 0.00000 0.00056 2.07962 + A62 2.08494 -0.00000 -0.00019 0.00000 -0.00019 2.08475 + A63 1.83183 0.00094 -0.00417 0.00000 -0.00417 1.82766 + A64 1.94226 0.00009 -0.00080 0.00000 -0.00080 1.94146 + A65 1.94301 -0.00030 -0.00234 0.00000 -0.00234 1.94067 + A66 1.92951 0.00028 0.00284 0.00000 0.00284 1.93235 + A67 1.89271 -0.00001 -0.00204 0.00000 -0.00203 1.89068 + A68 1.88015 0.00002 0.00269 0.00000 0.00269 1.88284 + A69 1.87362 -0.00007 -0.00028 0.00000 -0.00028 1.87334 + D1 0.01911 0.00002 -0.00132 0.00000 -0.00132 0.01778 + D2 -3.13487 -0.00003 -0.00021 0.00000 -0.00021 -3.13508 + D3 -3.12560 0.00005 -0.00092 0.00000 -0.00092 -3.12652 + D4 0.00361 0.00001 0.00020 0.00000 0.00020 0.00380 + D5 -0.00103 0.00006 -0.00004 0.00000 -0.00004 -0.00108 + D6 3.13394 0.00005 -0.00026 0.00000 -0.00026 3.13368 + D7 -3.13954 0.00003 -0.00044 0.00000 -0.00044 -3.13998 + D8 -0.00457 0.00002 -0.00066 0.00000 -0.00066 -0.00523 + D9 -0.00581 -0.00005 0.00131 0.00000 0.00131 -0.00450 + D10 3.12986 -0.00009 0.00168 0.00000 0.00168 3.13153 + D11 -3.13503 -0.00000 0.00019 0.00000 0.00019 -3.13484 + D12 0.00063 -0.00004 0.00056 0.00000 0.00056 0.00119 + D13 -0.02479 -0.00001 0.00008 0.00000 0.00008 -0.02471 + D14 3.07596 -0.00016 0.00500 0.00000 0.00500 3.08097 + D15 3.12256 0.00003 -0.00028 0.00000 -0.00028 3.12228 + D16 -0.05987 -0.00012 0.00465 0.00000 0.00465 -0.05523 + D17 0.04377 0.00009 -0.00151 0.00000 -0.00151 0.04226 + D18 -3.08955 -0.00020 -0.00330 0.00000 -0.00330 -3.09285 + D19 -3.05544 0.00024 -0.00662 0.00000 -0.00662 -3.06206 + D20 0.09443 -0.00005 -0.00841 0.00000 -0.00841 0.08602 + D21 -2.78988 0.00002 -0.00003 0.00000 -0.00003 -2.78991 + D22 0.32681 -0.00018 0.00139 0.00000 0.00139 0.32820 + D23 0.30834 -0.00013 0.00521 0.00000 0.00521 0.31355 + D24 -2.85815 -0.00033 0.00662 0.00000 0.00662 -2.85153 + D25 -0.03144 -0.00012 0.00151 0.00000 0.00151 -0.02994 + D26 3.11680 -0.00011 0.00173 0.00000 0.00173 3.11853 + D27 3.10223 0.00016 0.00321 0.00000 0.00321 3.10544 + D28 -0.03272 0.00016 0.00344 0.00000 0.00343 -0.02928 + D29 2.58825 0.00113 0.01318 0.00000 0.01318 2.60143 + D30 -0.54553 0.00086 0.01149 0.00000 0.01149 -0.53404 + D31 -0.49489 -0.00072 -0.01434 0.00000 -0.01434 -0.50923 + D32 -3.07206 -0.00169 -0.00120 0.00000 -0.00120 -3.07326 + D33 0.07283 -0.00146 -0.00382 0.00000 -0.00382 0.06901 + D34 2.23885 0.00020 0.00952 0.00000 0.00952 2.24837 + D35 -0.87479 0.00014 0.00925 0.00000 0.00925 -0.86554 + D36 -0.90537 0.00002 0.01161 0.00000 0.01161 -0.89376 + D37 2.26418 -0.00004 0.01134 0.00000 0.01133 2.27551 + D38 -0.89233 -0.00176 -0.00183 0.00000 -0.00183 -0.89416 + D39 2.25247 -0.00154 -0.00438 0.00000 -0.00438 2.24809 + D40 -3.09465 -0.00007 -0.00038 0.00000 -0.00038 -3.09503 + D41 0.03465 -0.00002 0.00042 0.00000 0.00042 0.03507 + D42 0.01949 -0.00001 -0.00011 0.00000 -0.00011 0.01938 + D43 -3.13440 0.00004 0.00069 0.00000 0.00069 -3.13371 + D44 3.10133 0.00005 -0.00000 0.00000 -0.00000 3.10132 + D45 -0.04769 0.00005 -0.00011 0.00000 -0.00011 -0.04780 + D46 -0.01300 -0.00001 -0.00029 0.00000 -0.00029 -0.01329 + D47 3.12117 -0.00002 -0.00039 0.00000 -0.00039 3.12077 + D48 -0.01402 0.00001 0.00035 0.00000 0.00035 -0.01367 + D49 3.12693 0.00002 0.00052 0.00000 0.00052 3.12745 + D50 3.13988 -0.00003 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Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.341729 -3.013388 2.175547 + 2 6 0 -2.696934 -2.738747 2.322095 + 3 6 0 -3.377966 -2.055111 1.322831 + 4 6 0 -2.731460 -1.625775 0.163159 + 5 6 0 -1.366730 -1.884458 0.061789 + 6 6 0 -0.668376 -2.583562 1.037739 + 7 1 0 -0.803009 -3.558571 2.942810 + 8 1 0 -3.225405 -3.066672 3.210737 + 9 1 0 -4.436519 -1.841908 1.418686 + 10 1 0 0.388614 -2.787804 0.920891 + 11 53 0 -0.231481 -1.199769 -1.629322 + 12 6 0 -3.540050 -0.945538 -0.948070 + 13 8 0 -2.993675 -0.951672 -2.079436 + 14 8 0 -4.651065 -0.483077 -0.638866 + 15 6 0 1.822228 -0.726454 -1.262885 + 16 6 0 2.321169 -0.286504 -0.098035 + 17 6 0 3.778482 0.065185 -0.109445 + 18 6 0 4.227345 1.300289 0.371464 + 19 6 0 4.716685 -0.827888 -0.634597 + 20 6 0 5.572696 1.640148 0.306626 + 21 1 0 3.514900 2.003564 0.789496 + 22 6 0 6.065412 -0.490378 -0.692950 + 23 1 0 4.383315 -1.795868 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1.390238 2.405972 2.775323 2.436917 1.388857 + 7 H 1.084498 2.155075 3.393394 3.896290 3.379455 + 8 H 2.150045 1.084667 2.147259 3.407036 3.842938 + 9 H 3.394543 2.155603 1.084056 2.128447 3.356573 + 10 H 2.149218 3.389158 3.858176 3.414577 2.152981 + 11 I 4.358772 4.905162 4.398544 3.105538 2.148825 + 12 C 4.343454 3.823665 2.532669 1.533417 2.573850 + 13 O 5.008440 4.759744 3.597315 2.356353 2.846380 + 14 O 5.027434 4.204041 2.817858 2.373580 3.638906 + 15 C 5.202259 6.109356 5.957623 4.855765 3.642141 + 16 C 5.101166 6.087026 6.134082 5.233634 4.022388 + 17 C 6.396511 7.463607 7.600119 6.731493 5.504874 + 18 C 7.271665 8.250116 8.366873 7.551835 6.444548 + 19 C 7.026927 8.207018 8.417896 7.533120 6.213633 + 20 C 8.541519 9.572023 9.736630 8.924452 7.787069 + 21 H 7.118834 7.963998 8.016788 7.251304 6.283040 + 22 C 8.334242 9.535427 9.782083 8.911061 7.599331 + 23 H 6.655389 7.874303 8.103385 7.210007 5.846548 + 24 C 9.019928 10.157814 10.381728 9.537389 8.298034 + 25 H 9.289572 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5.711039 6.995940 1.341408 + 17 C 4.471011 7.435440 7.125796 8.463931 2.405005 + 18 C 5.489496 8.192517 7.951186 9.111933 3.544485 + 19 C 5.060841 8.263520 7.845542 9.374094 2.963598 + 20 C 6.745480 9.555217 9.262480 10.484623 4.704273 + 21 H 5.490665 7.841471 7.702321 8.654859 3.811877 + 22 C 6.405536 9.619623 9.176175 10.716615 4.287793 + 23 H 4.696528 7.968986 7.504289 9.136104 2.788546 + 24 C 7.144564 10.205381 9.819118 11.224440 5.010842 + 25 H 7.575527 10.215853 9.966811 11.072244 5.611544 + 26 H 7.030669 10.323440 9.825011 11.461893 4.982138 + 27 H 8.202189 11.281046 10.875855 12.297112 6.066595 + 28 C 3.657891 4.783882 4.811652 5.395182 3.507886 + 29 C 3.577339 4.653957 4.911008 5.314932 3.435428 + 30 C 4.208398 4.263583 4.866881 4.686195 4.570105 + 31 C 4.811468 3.994689 4.722776 4.074967 5.511557 + 32 C 4.870923 4.126997 4.603143 4.156733 5.567830 + 33 C 4.320102 4.522947 4.643853 4.852489 4.659201 + 34 H 3.708487 5.454827 5.256949 6.176031 3.074921 + 35 H 4.621887 4.604357 5.330764 5.023203 4.970378 + 36 H 5.574926 4.169457 5.109872 3.983995 6.446056 + 37 H 4.809729 5.050779 4.986888 5.325040 5.109624 + 38 S 3.815375 5.748568 5.886284 6.600123 2.884697 + 39 C 5.980338 4.556865 5.074738 4.200499 6.894697 + 40 H 6.590574 4.744525 5.482404 4.173785 7.610167 + 41 H 6.725750 5.584512 5.994806 5.251489 7.420892 + 42 H 5.769740 4.099238 4.480527 3.677227 6.915437 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499192 0.000000 + 18 C 2.524252 1.399369 0.000000 + 19 C 2.513860 1.397708 2.404319 0.000000 + 20 C 3.801075 2.423392 1.389129 2.776664 0.000000 + 21 H 2.730772 2.152878 1.084861 3.389609 2.144705 + 22 C 3.796688 2.424701 2.778121 1.391540 2.404384 + 23 H 2.707484 2.146836 3.386823 1.084493 3.861119 + 24 C 4.304580 2.805977 2.412684 2.411869 1.392856 + 25 H 4.666599 3.402360 2.144117 3.861565 1.084923 + 26 H 4.659306 3.403316 3.862973 2.146523 3.390343 + 27 H 5.389228 3.890674 3.395765 3.396180 2.153307 + 28 C 3.170081 4.151328 4.189251 5.458937 5.490817 + 29 C 2.841989 3.985680 4.201542 5.260800 5.564724 + 30 C 4.068680 5.269513 5.497659 6.493575 6.839181 + 31 C 5.187588 6.393467 6.526047 7.655999 7.850873 + 32 C 5.391619 6.518829 6.544445 7.811312 7.825621 + 33 C 4.511935 5.508226 5.475929 6.798425 6.717567 + 34 H 2.772859 3.497731 3.464399 4.774144 4.700121 + 35 H 4.391016 5.572320 5.889518 6.697885 7.201114 + 36 H 6.133213 7.364378 7.518289 8.600208 8.837094 + 37 H 5.093312 5.951906 5.829730 7.200624 6.968240 + 38 S 1.807316 2.750333 3.188160 3.900839 4.505756 + 39 C 6.831995 7.946003 7.924456 9.230392 9.163021 + 40 H 7.495485 8.659616 8.663459 9.946183 9.923332 + 41 H 7.283258 8.252174 8.056767 9.573213 9.205477 + 42 H 7.062598 8.233019 8.328812 9.445849 9.579342 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862965 0.000000 + 23 H 4.285427 2.150212 0.000000 + 24 C 3.393092 1.390482 3.394108 0.000000 + 25 H 2.463061 3.389686 4.946022 2.152204 0.000000 + 26 H 4.947818 1.084920 2.471294 2.150552 4.290160 + 27 H 4.287930 2.152110 4.291558 1.084698 2.482353 + 28 C 3.472847 6.514584 5.819424 6.532972 5.864519 + 29 C 3.572738 6.404071 5.528614 6.536962 6.030692 + 30 C 4.830458 7.663923 6.672787 7.818615 7.258118 + 31 C 5.755894 8.814421 7.848914 8.905224 8.179248 + 32 C 5.724133 8.915034 8.070204 8.926293 8.087037 + 33 C 4.685179 7.836630 7.131583 7.806335 6.984518 + 34 H 2.838049 5.738057 5.223083 5.712025 5.092488 + 35 H 5.315211 7.876347 6.802054 8.101390 7.661736 + 36 H 6.748130 9.775619 8.746970 9.886300 9.153258 + 37 H 5.052619 8.153998 7.574336 8.056460 7.165661 + 38 S 2.907817 5.035704 4.169868 5.288408 5.141501 + 39 C 7.071992 10.316494 9.481390 10.291113 9.355476 + 40 H 7.799148 11.063622 10.163725 11.058295 10.116144 + 41 H 7.137563 10.561496 9.927961 10.401095 9.278318 + 42 H 7.556803 10.568783 9.615756 10.633201 9.838484 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482176 0.000000 + 28 C 7.505501 7.532074 0.000000 + 29 C 7.366771 7.571228 1.395309 0.000000 + 30 C 8.600979 8.845269 2.405850 1.391912 0.000000 + 31 C 9.773404 9.918054 2.774075 2.411808 1.391259 + 32 C 9.896635 9.912871 2.428795 2.811923 2.425937 + 33 C 8.824247 8.773953 1.386713 2.408653 2.769910 + 34 H 6.729871 6.687931 1.084728 2.154937 3.391811 + 35 H 8.763277 9.121962 3.392755 2.152488 1.084962 + 36 H 10.719227 10.897921 3.859663 3.389378 2.141242 + 37 H 9.131892 8.973283 2.137767 3.388061 3.855978 + 38 S 5.950894 6.329981 2.792777 1.781684 2.727702 + 39 C 11.297507 11.253956 3.803827 4.316099 3.811437 + 40 H 12.042994 12.032399 4.582804 4.828192 4.026681 + 41 H 11.573386 11.308777 4.131305 4.829330 4.486717 + 42 H 11.506703 11.609694 4.168038 4.796464 4.404178 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393082 0.000000 + 33 C 2.392052 1.398382 0.000000 + 34 H 3.858767 3.407010 2.144524 0.000000 + 35 H 2.146471 3.402434 3.854529 4.294031 0.000000 + 36 H 1.085668 2.148246 3.381004 4.944369 2.456972 + 37 H 3.379347 2.151393 1.086119 2.456454 4.940545 + 38 S 4.033661 4.592194 4.072975 2.954587 2.846899 + 39 C 2.529549 1.504569 2.520703 4.664656 4.674155 + 40 H 2.637860 2.155648 3.426367 5.534544 4.698202 + 41 H 3.291636 2.156420 2.800322 4.861034 5.395365 + 42 H 3.207511 2.151095 2.872202 4.925612 5.274696 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283542 0.000000 + 38 S 4.868217 4.930249 0.000000 + 39 C 2.738429 2.718467 6.096621 0.000000 + 40 H 2.391349 3.774382 6.568692 1.092098 0.000000 + 41 H 3.561516 2.697393 6.582460 1.093858 1.772145 + 42 H 3.431411 2.847623 6.556058 1.094668 1.767771 + 41 42 + 41 H 0.000000 + 42 H 1.763053 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.797906 -1.639501 2.902407 + 2 6 0 -3.121039 -1.218323 2.828843 + 3 6 0 -3.674661 -0.882783 1.599776 + 4 6 0 -2.929748 -0.952143 0.421883 + 5 6 0 -1.597638 -1.343121 0.532780 + 6 6 0 -1.027348 -1.702832 1.746988 + 7 1 0 -1.359315 -1.917312 3.854560 + 8 1 0 -3.724569 -1.161414 3.728295 + 9 1 0 -4.707397 -0.561683 1.525419 + 10 1 0 0.005829 -2.022974 1.798490 + 11 53 0 -0.313911 -1.405852 -1.189300 + 12 6 0 -3.604933 -0.649131 -0.921128 + 13 8 0 -3.007868 -1.105047 -1.928206 + 14 8 0 -4.673245 -0.015516 -0.888396 + 15 6 0 1.758569 -1.006317 -0.841130 + 16 6 0 2.244680 -0.222329 0.132746 + 17 6 0 3.730266 -0.021151 0.121109 + 18 6 0 4.285921 1.262087 0.173862 + 19 6 0 4.591005 -1.118059 0.023585 + 20 6 0 5.661665 1.442521 0.107144 + 21 1 0 3.634073 2.125276 0.257060 + 22 6 0 5.969531 -0.937772 -0.035978 + 23 1 0 4.172877 -2.118464 0.001622 + 24 6 0 6.510025 0.342777 0.002757 + 25 1 0 6.073185 2.445944 0.136323 + 26 1 0 6.621479 -1.802131 -0.105957 + 27 1 0 7.584478 0.484722 -0.041654 + 28 6 0 0.256538 2.150382 -0.550588 + 29 6 0 0.132626 1.586448 0.719653 + 30 6 0 -1.035740 1.793923 1.447178 + 31 6 0 -2.068943 2.553253 0.907262 + 32 6 0 -1.971392 3.100538 -0.370096 + 33 6 0 -0.789388 2.886763 -1.086083 + 34 1 0 1.160999 1.996192 -1.129216 + 35 1 0 -1.154510 1.345574 2.428005 + 36 1 0 -2.976653 2.697433 1.485145 + 37 1 0 -0.685741 3.305492 -2.082867 + 38 16 0 1.445514 0.661765 1.491459 + 39 6 0 -3.103929 3.879705 -0.981639 + 40 1 0 -3.908771 4.039403 -0.260942 + 41 1 0 -2.764264 4.855842 -1.339843 + 42 1 0 -3.522721 3.344929 -1.840083 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2614968 0.1130239 0.1021189 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3362.8478494198 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3362.8109198795 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3362.8055476771 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.58D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999817 -0.018993 0.000248 0.002360 Ang= -2.19 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38535168. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3579. + Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2665 378. + Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3579. + Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3074 2616. + Error on total polarization charges = 0.06470 + SCF Done: E(RwB97XD) = -8316.25176148 A.U. after 16 cycles + NFock= 16 Conv=0.31D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000021925 -0.000006379 -0.000000868 + 2 6 0.000007436 0.000030350 -0.000006632 + 3 6 0.000007905 0.000008054 -0.000007920 + 4 6 -0.000006957 -0.000020293 -0.000036147 + 5 6 -0.000032311 0.000036752 0.000039608 + 6 6 0.000097880 0.000060589 -0.000124256 + 7 1 -0.000005111 0.000001422 0.000002611 + 8 1 0.000003358 -0.000006056 0.000000344 + 9 1 -0.000006452 -0.000003473 0.000004357 + 10 1 0.000031917 0.000008148 -0.000051591 + 11 53 -0.000107540 0.000027093 0.000202497 + 12 6 0.000061831 0.000046168 -0.000002692 + 13 8 0.000061438 -0.000038338 -0.000012718 + 14 8 -0.000080053 0.000076257 0.000002231 + 15 6 0.000012702 -0.000016436 -0.000126478 + 16 6 0.000007089 -0.000044905 0.000027826 + 17 6 -0.000022122 0.000029685 -0.000014592 + 18 6 0.000037214 -0.000014360 0.000016035 + 19 6 0.000005008 0.000010066 -0.000004249 + 20 6 -0.000012479 0.000005066 0.000016038 + 21 1 0.000001629 0.000002719 -0.000003870 + 22 6 0.000015871 0.000011707 0.000005050 + 23 1 -0.000007013 0.000002581 0.000010016 + 24 6 0.000007481 -0.000021524 -0.000007468 + 25 1 0.000005325 -0.000002306 -0.000000572 + 26 1 0.000002625 -0.000006630 0.000000844 + 27 1 0.000003455 -0.000005941 0.000001547 + 28 6 0.000038103 -0.000107838 0.000047094 + 29 6 0.000069876 0.000049304 -0.000068512 + 30 6 -0.000061279 0.000147411 0.000093116 + 31 6 0.000022726 -0.000034079 0.000064966 + 32 6 0.000067426 -0.000002273 -0.000370269 + 33 6 -0.000076548 0.000082068 0.000062999 + 34 1 0.000008426 -0.000029989 -0.000016475 + 35 1 -0.000039172 -0.000037233 -0.000000848 + 36 1 -0.000031204 -0.000021593 -0.000016860 + 37 1 -0.000009481 -0.000044728 -0.000020923 + 38 16 -0.000024020 -0.000069632 0.000063884 + 39 6 -0.000169040 -0.000306478 0.000158261 + 40 1 -0.000012559 0.000109870 0.000032483 + 41 1 0.000070843 0.000051946 0.000017040 + 42 1 0.000077700 0.000043228 0.000025094 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000370269 RMS 0.000066811 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000864489 RMS 0.000122878 + Search for a local minimum. + Step number 29 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 + DE= -4.88D-05 DEPred=-5.39D-05 R= 9.05D-01 + TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 8.4090D-02 1.0305D+00 + Trust test= 9.05D-01 RLast= 3.44D-01 DXMaxT set to 8.41D-02 + ITU= 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 + ITU= 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00021 0.00479 0.00599 0.00641 0.01397 + Eigenvalues --- 0.01640 0.01720 0.01753 0.01780 0.01785 + Eigenvalues --- 0.01829 0.01888 0.01905 0.01989 0.02090 + Eigenvalues --- 0.02200 0.02274 0.02333 0.02387 0.02410 + Eigenvalues --- 0.02497 0.02548 0.02632 0.02657 0.02726 + Eigenvalues --- 0.02763 0.02828 0.02879 0.02893 0.02941 + Eigenvalues --- 0.02958 0.03507 0.04524 0.05675 0.06098 + Eigenvalues --- 0.06357 0.08500 0.10540 0.10695 0.11112 + Eigenvalues --- 0.11165 0.11214 0.11384 0.11587 0.11816 + Eigenvalues --- 0.11958 0.12128 0.12216 0.12233 0.12283 + Eigenvalues --- 0.12467 0.12569 0.12815 0.13526 0.13955 + Eigenvalues --- 0.14996 0.16804 0.17128 0.17947 0.18408 + Eigenvalues --- 0.18750 0.19045 0.19146 0.19329 0.19429 + Eigenvalues --- 0.19515 0.19544 0.19708 0.20406 0.21079 + Eigenvalues --- 0.21853 0.22977 0.24508 0.25760 0.26510 + Eigenvalues --- 0.28271 0.28541 0.29454 0.30791 0.32596 + Eigenvalues --- 0.32944 0.33555 0.34267 0.34701 0.35650 + Eigenvalues --- 0.36021 0.36080 0.36103 0.36149 0.36172 + Eigenvalues --- 0.36250 0.36269 0.36290 0.36310 0.36442 + Eigenvalues --- 0.36484 0.37104 0.37984 0.39877 0.42101 + Eigenvalues --- 0.42263 0.42483 0.42623 0.43191 0.43539 + Eigenvalues --- 0.47492 0.47739 0.47787 0.47975 0.48029 + Eigenvalues --- 0.48131 0.51532 0.51658 0.51716 0.54518 + Eigenvalues --- 0.56698 0.70057 0.78820 1.39334 4.33816 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 + RFO step: Lambda=-1.62727922D-05. + DIIS inversion failure, remove point 10. + RFO-DIIS uses 9 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.25804 0.00000 0.00000 0.74196 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00981422 RMS(Int)= 0.00001534 + Iteration 2 RMS(Cart)= 0.00003819 RMS(Int)= 0.00000008 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62766 0.00005 0.00000 0.00000 0.00000 2.62766 + R2 2.62717 0.00002 0.00009 0.00000 0.00009 2.62726 + R3 2.04940 0.00000 0.00000 0.00000 0.00000 2.04941 + R4 2.62508 0.00004 0.00003 0.00000 0.00003 2.62511 + R5 2.04972 0.00000 0.00001 0.00000 0.00001 2.04974 + R6 2.63692 -0.00001 0.00001 0.00000 0.00001 2.63693 + R7 2.04857 0.00000 0.00001 0.00000 0.00001 2.04858 + R8 2.63187 -0.00009 0.00004 0.00000 0.00004 2.63190 + R9 2.89774 0.00001 0.00011 0.00000 0.00011 2.89785 + R10 2.62456 -0.00013 -0.00020 0.00000 -0.00020 2.62436 + R11 4.06069 -0.00025 -0.00032 0.00000 -0.00032 4.06037 + R12 2.04632 0.00004 -0.00002 0.00000 -0.00002 2.04630 + R13 4.04243 -0.00009 0.00132 0.00000 0.00132 4.04376 + R14 2.37426 0.00004 0.00002 0.00000 0.00002 2.37428 + R15 2.34800 0.00010 0.00019 0.00000 0.00019 2.34820 + R16 2.53489 -0.00001 0.00005 0.00000 0.00005 2.53495 + R17 2.83306 0.00004 -0.00006 0.00000 -0.00006 2.83300 + R18 3.41533 0.00004 0.00031 0.00000 0.00031 3.41564 + R19 2.64442 0.00002 0.00002 0.00000 0.00002 2.64445 + R20 2.64129 0.00000 0.00002 0.00000 0.00002 2.64130 + R21 2.62507 0.00000 -0.00001 0.00000 -0.00001 2.62507 + R22 2.05009 0.00000 -0.00001 0.00000 -0.00001 2.05008 + R23 2.62963 0.00001 0.00001 0.00000 0.00001 2.62964 + R24 2.04939 -0.00001 -0.00000 0.00000 -0.00000 2.04939 + R25 2.63212 0.00001 0.00001 0.00000 0.00001 2.63213 + R26 2.05021 0.00000 0.00001 0.00000 0.00001 2.05022 + R27 2.62763 -0.00002 0.00001 0.00000 0.00001 2.62764 + R28 2.05020 0.00000 0.00000 0.00000 0.00000 2.05021 + R29 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 + R30 2.63675 -0.00007 0.00022 0.00000 0.00022 2.63697 + R31 2.62051 0.00011 -0.00031 0.00000 -0.00031 2.62020 + R32 2.04984 0.00001 -0.00002 0.00000 -0.00002 2.04982 + R33 2.63033 0.00009 -0.00029 0.00000 -0.00029 2.63004 + R34 3.36690 -0.00000 0.00020 0.00000 0.00020 3.36709 + R35 2.62910 -0.00011 0.00022 0.00000 0.00022 2.62932 + R36 2.05028 0.00002 0.00004 0.00000 0.00004 2.05032 + R37 2.63254 -0.00002 -0.00024 0.00000 -0.00024 2.63231 + R38 2.05161 0.00002 -0.00002 0.00000 -0.00002 2.05160 + R39 2.64256 -0.00002 0.00018 0.00000 0.00018 2.64274 + R40 2.84322 -0.00006 -0.00019 0.00000 -0.00019 2.84304 + R41 2.05247 -0.00001 0.00003 0.00000 0.00003 2.05249 + R42 2.06377 0.00001 -0.00010 0.00000 -0.00010 2.06366 + R43 2.06709 0.00006 0.00013 0.00000 0.00013 2.06722 + R44 2.06862 -0.00006 0.00002 0.00000 0.00002 2.06864 + A1 2.09121 -0.00001 0.00002 0.00000 0.00002 2.09123 + A2 2.10466 -0.00000 -0.00008 0.00000 -0.00008 2.10458 + A3 2.08731 0.00001 0.00007 0.00000 0.00007 2.08737 + A4 2.09347 0.00003 0.00003 0.00000 0.00003 2.09350 + A5 2.09611 -0.00002 -0.00007 0.00000 -0.00007 2.09604 + A6 2.09355 -0.00001 0.00004 0.00000 0.00004 2.09359 + A7 2.12011 -0.00005 -0.00003 0.00000 -0.00003 2.12008 + A8 2.10820 0.00002 -0.00007 0.00000 -0.00007 2.10812 + A9 2.05487 0.00004 0.00011 0.00000 0.00011 2.05497 + A10 2.04580 -0.00005 -0.00011 0.00000 -0.00011 2.04569 + A11 2.08798 0.00020 0.00014 0.00000 0.00014 2.08812 + A12 2.14881 -0.00016 -0.00001 0.00000 -0.00001 2.14880 + A13 2.13539 0.00018 0.00020 0.00000 0.00020 2.13559 + A14 2.11273 -0.00006 -0.00013 0.00000 -0.00013 2.11260 + A15 2.03506 -0.00012 -0.00008 0.00000 -0.00008 2.03498 + A16 2.07967 -0.00010 -0.00013 0.00000 -0.00013 2.07954 + A17 2.09760 0.00010 0.00021 0.00000 0.00021 2.09781 + A18 2.10590 0.00000 -0.00008 0.00000 -0.00008 2.10581 + A19 2.02962 -0.00034 0.00126 0.00000 0.00126 2.03089 + A20 2.00543 -0.00013 -0.00019 0.00000 -0.00019 2.00524 + A21 2.04461 0.00010 -0.00005 0.00000 -0.00005 2.04455 + A22 2.23287 0.00003 0.00024 0.00000 0.00024 2.23311 + A23 2.18758 -0.00086 -0.00094 0.00000 -0.00094 2.18665 + A24 2.01739 0.00023 -0.00032 0.00000 -0.00032 2.01707 + A25 2.30697 -0.00039 -0.00070 0.00000 -0.00070 2.30627 + A26 1.95882 0.00015 0.00102 0.00000 0.00102 1.95984 + A27 2.11324 0.00004 -0.00004 0.00000 -0.00004 2.11321 + A28 2.10071 -0.00001 0.00007 0.00000 0.00007 2.10078 + A29 2.06890 -0.00003 -0.00005 0.00000 -0.00005 2.06885 + A30 2.10662 0.00001 0.00003 0.00000 0.00003 2.10665 + A31 2.08741 -0.00000 -0.00005 0.00000 -0.00005 2.08736 + A32 2.08910 -0.00001 0.00002 0.00000 0.00002 2.08911 + A33 2.10758 0.00002 0.00003 0.00000 0.00003 2.10761 + A34 2.08050 -0.00002 -0.00000 0.00000 -0.00000 2.08050 + A35 2.09508 -0.00000 -0.00003 0.00000 -0.00003 2.09505 + A36 2.09931 0.00000 0.00000 0.00000 0.00000 2.09932 + A37 2.08805 0.00000 0.00000 0.00000 0.00000 2.08805 + A38 2.09582 -0.00001 -0.00000 0.00000 -0.00000 2.09582 + A39 2.09809 0.00000 0.00000 0.00000 0.00000 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2.05869 + A58 2.12167 -0.00021 0.00039 0.00000 0.00039 2.12206 + A59 2.10286 0.00018 -0.00056 0.00000 -0.00056 2.10230 + A60 2.11882 -0.00002 -0.00015 0.00000 -0.00015 2.11867 + A61 2.07962 0.00000 0.00021 0.00000 0.00021 2.07983 + A62 2.08475 0.00002 -0.00006 0.00000 -0.00006 2.08468 + A63 1.82766 -0.00027 -0.00234 0.00000 -0.00234 1.82532 + A64 1.94146 0.00014 0.00068 0.00000 0.00068 1.94214 + A65 1.94067 -0.00013 -0.00057 0.00000 -0.00057 1.94010 + A66 1.93235 -0.00003 -0.00019 0.00000 -0.00019 1.93216 + A67 1.89068 -0.00004 0.00019 0.00000 0.00019 1.89086 + A68 1.88284 0.00003 0.00036 0.00000 0.00036 1.88320 + A69 1.87334 0.00002 -0.00047 0.00000 -0.00046 1.87287 + D1 0.01778 0.00000 0.00040 0.00000 0.00040 0.01818 + D2 -3.13508 0.00001 0.00024 0.00000 0.00024 -3.13484 + D3 -3.12652 -0.00001 0.00029 0.00000 0.00029 -3.12624 + D4 0.00380 -0.00000 0.00012 0.00000 0.00012 0.00393 + D5 -0.00108 -0.00001 -0.00000 0.00000 -0.00000 -0.00108 + D6 3.13368 -0.00001 -0.00039 0.00000 -0.00039 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4.981656 + 27 H 8.201762 11.281448 10.875272 12.297333 6.065669 + 28 C 3.661902 4.798055 4.822543 5.409968 3.506292 + 29 C 3.574002 4.656308 4.910788 5.317508 3.432325 + 30 C 4.196032 4.253290 4.854021 4.676429 4.563168 + 31 C 4.797702 3.983706 4.707421 4.064770 5.502953 + 32 C 4.862073 4.129336 4.598169 4.161904 5.559724 + 33 C 4.319854 4.537757 4.652753 4.869699 4.654259 + 34 H 3.720776 5.475186 5.276099 6.196592 3.078203 + 35 H 4.605352 4.584426 5.310372 5.003199 4.962655 + 36 H 5.557082 4.147917 5.085633 3.961065 6.436026 + 37 H 4.813591 5.072428 5.003131 5.349999 5.105834 + 38 S 3.813395 5.748162 5.885376 6.599506 2.884436 + 39 C 5.970034 4.558855 5.067721 4.206793 6.885085 + 40 H 6.581128 4.743537 5.473313 4.175164 7.602474 + 41 H 6.715106 5.587495 5.988886 5.259077 7.409978 + 42 H 5.758265 4.103461 4.473738 3.688378 6.904111 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499160 0.000000 + 18 C 2.524208 1.399381 0.000000 + 19 C 2.513886 1.397718 2.404299 0.000000 + 20 C 3.801025 2.423422 1.389125 2.776654 0.000000 + 21 H 2.730683 2.152853 1.084856 3.389575 2.144707 + 22 C 3.796696 2.424734 2.778110 1.391543 2.404381 + 23 H 2.707571 2.146842 3.386812 1.084492 3.861109 + 24 C 4.304565 2.806026 2.412687 2.411876 1.392861 + 25 H 4.666534 3.402388 2.144118 3.861559 1.084927 + 26 H 4.659333 3.403352 3.862966 2.146538 3.390340 + 27 H 5.389209 3.890723 3.395771 3.396190 2.153317 + 28 C 3.167020 4.143227 4.177153 5.451488 5.477220 + 29 C 2.839637 3.982239 4.196660 5.258276 5.559840 + 30 C 4.065298 5.267433 5.495754 6.492362 6.838049 + 31 C 5.183116 6.389288 6.521650 7.652312 7.846646 + 32 C 5.386420 6.511461 6.535400 7.803926 7.815313 + 33 C 4.507386 5.498985 5.463138 6.789154 6.702476 + 34 H 2.771067 3.487169 3.447154 4.764429 4.680671 + 35 H 4.388097 5.572947 5.891732 6.699621 7.205213 + 36 H 6.128528 7.361141 7.515717 8.597494 8.835304 + 37 H 5.088867 5.940882 5.813933 7.189001 6.948661 + 38 S 1.807478 2.751375 3.189089 3.902600 4.507281 + 39 C 6.825913 7.937285 7.913993 9.221183 9.150678 + 40 H 7.491284 8.653290 8.655070 9.940024 9.913442 + 41 H 7.275994 8.241597 8.044313 9.561654 9.190543 + 42 H 7.055091 8.222559 8.316936 9.434330 9.565227 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862949 0.000000 + 23 H 4.285403 2.150196 0.000000 + 24 C 3.393097 1.390487 3.394103 0.000000 + 25 H 2.463073 3.389689 4.946016 2.152210 0.000000 + 26 H 4.947806 1.084922 2.471284 2.150549 4.290162 + 27 H 4.287942 2.152118 4.291553 1.084698 2.482366 + 28 C 3.459723 6.504696 5.814748 6.520482 5.849510 + 29 C 3.566897 6.400974 5.527247 6.532870 6.025278 + 30 C 4.827850 7.663271 6.671673 7.817999 7.257049 + 31 C 5.751152 8.810742 7.845637 8.901304 8.174936 + 32 C 5.715086 8.906201 8.064224 8.916160 8.075931 + 33 C 4.672156 7.824636 7.124881 7.791800 6.967837 + 34 H 2.819371 5.724487 5.217571 5.694408 5.071073 + 35 H 5.316580 7.879924 6.802822 8.106007 7.666497 + 36 H 6.745276 9.773625 8.744048 9.884716 9.151833 + 37 H 5.037042 8.138355 7.566028 8.037296 7.143718 + 38 S 2.907807 5.037832 4.171568 5.290470 5.142848 + 39 C 7.061975 10.305384 9.473641 10.278577 9.342185 + 40 H 7.790469 11.055834 10.159183 11.048811 10.104989 + 41 H 7.126020 10.547563 9.917926 10.385614 9.262341 + 42 H 7.546012 10.555116 9.605567 10.618331 9.823661 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482175 0.000000 + 28 C 7.496233 7.518762 0.000000 + 29 C 7.364152 7.567026 1.395423 0.000000 + 30 C 8.600694 8.844996 2.405911 1.391759 0.000000 + 31 C 9.769989 9.914212 2.774065 2.411700 1.391378 + 32 C 9.887952 9.902078 2.428634 2.811689 2.425887 + 33 C 8.812572 8.758243 1.386549 2.408610 2.770035 + 34 H 6.717266 6.669180 1.084718 2.155006 3.391799 + 35 H 8.767218 9.127514 3.392827 2.152374 1.084983 + 36 H 10.717460 10.896775 3.859643 3.389272 2.141357 + 37 H 9.116439 8.952221 2.137761 3.388134 3.856116 + 38 S 5.953232 6.332207 2.792092 1.781789 2.728557 + 39 C 11.286318 11.240421 3.803313 4.315758 3.811508 + 40 H 12.035463 12.022059 4.582787 4.828835 4.028102 + 41 H 11.559142 11.291999 4.128057 4.828322 4.488001 + 42 H 11.492653 11.593652 4.169130 4.795741 4.402171 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.392957 0.000000 + 33 C 2.392152 1.398476 0.000000 + 34 H 3.858748 3.406905 2.144389 0.000000 + 35 H 2.146640 3.402403 3.854651 4.294007 0.000000 + 36 H 1.085660 2.148137 3.381086 4.944339 2.457195 + 37 H 3.379382 2.151449 1.086133 2.456523 4.940676 + 38 S 4.034381 4.592176 4.072463 2.953176 2.848297 + 39 C 2.529630 1.504471 2.520294 4.664111 4.674349 + 40 H 2.639239 2.156001 3.426136 5.534314 4.700087 + 41 H 3.293684 2.155976 2.796322 4.856738 5.397827 + 42 H 3.205043 2.150882 2.874357 4.927571 5.271696 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283526 0.000000 + 38 S 4.869245 4.929584 0.000000 + 39 C 2.738713 2.717770 6.096495 0.000000 + 40 H 2.393426 3.773377 6.569982 1.092044 0.000000 + 41 H 3.565627 2.690706 6.581922 1.093925 1.772274 + 42 H 3.427444 2.851644 6.554841 1.094679 1.767967 + 41 42 + 41 H 0.000000 + 42 H 1.762814 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.802457 -1.676765 2.886402 + 2 6 0 -3.124719 -1.251873 2.818736 + 3 6 0 -3.678117 -0.899501 1.594267 + 4 6 0 -2.933674 -0.955080 0.415340 + 5 6 0 -1.602197 -1.349730 0.520955 + 6 6 0 -1.032274 -1.726552 1.730012 + 7 1 0 -1.364265 -1.967859 3.834766 + 8 1 0 -3.727785 -1.205322 3.719103 + 9 1 0 -4.710219 -0.575321 1.524522 + 10 1 0 0.000352 -2.049137 1.776869 + 11 53 0 -0.318333 -1.389419 -1.201497 + 12 6 0 -3.608437 -0.633214 -0.923557 + 13 8 0 -3.011991 -1.076852 -1.936482 + 14 8 0 -4.675794 0.001713 -0.882314 + 15 6 0 1.756025 -0.999257 -0.849595 + 16 6 0 2.243508 -0.228254 0.133952 + 17 6 0 3.729222 -0.028207 0.123249 + 18 6 0 4.285978 1.253889 0.190467 + 19 6 0 4.588988 -1.124465 0.010830 + 20 6 0 5.661715 1.434136 0.123191 + 21 1 0 3.634914 2.116468 0.285265 + 22 6 0 5.967536 -0.944479 -0.049179 + 23 1 0 4.170093 -2.124236 -0.022457 + 24 6 0 6.509062 0.335128 0.003833 + 25 1 0 6.074028 2.436849 0.163577 + 26 1 0 6.618710 -1.808393 -0.130926 + 27 1 0 7.583527 0.476830 -0.041064 + 28 6 0 0.271796 2.160812 -0.525384 + 29 6 0 0.137640 1.579099 0.735893 + 30 6 0 -1.036238 1.776604 1.456999 + 31 6 0 -2.065192 2.543539 0.919415 + 32 6 0 -1.957596 3.107989 -0.349501 + 33 6 0 -0.769765 2.904418 -1.058974 + 34 1 0 1.180810 2.014433 -1.098865 + 35 1 0 -1.163159 1.313774 2.430070 + 36 1 0 -2.977663 2.679417 1.491771 + 37 1 0 -0.658494 3.336727 -2.049132 + 38 16 0 1.444493 0.641288 1.502326 + 39 6 0 -3.084961 3.895341 -0.959875 + 40 1 0 -3.892720 4.052484 -0.241967 + 41 1 0 -2.740015 4.872888 -1.309284 + 42 1 0 -3.501106 3.368660 -1.824601 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2614985 0.1130250 0.1021631 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3362.9808779514 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3362.9439487440 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3362.9385764026 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.60D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999987 -0.005002 0.000160 0.000897 Ang= -0.58 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38170467. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 1605. + Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1872 59. + Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 131. + Iteration 1 A^-1*A deviation from orthogonality is 4.06D-15 for 1777 557. + Error on total polarization charges = 0.06471 + SCF Done: E(RwB97XD) = -8316.25176402 A.U. after 14 cycles + NFock= 14 Conv=0.52D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000015378 -0.000008558 0.000001654 + 2 6 0.000015121 -0.000004414 -0.000012590 + 3 6 0.000015578 0.000007920 -0.000009827 + 4 6 -0.000038557 -0.000051814 -0.000016113 + 5 6 -0.000005095 0.000079758 -0.000006383 + 6 6 0.000058618 0.000066242 -0.000021055 + 7 1 -0.000004823 0.000001133 -0.000002610 + 8 1 -0.000000205 -0.000000413 -0.000004421 + 9 1 -0.000001093 -0.000005610 -0.000013292 + 10 1 0.000041613 0.000009949 -0.000022585 + 11 53 -0.000056861 -0.000014818 0.000006040 + 12 6 0.000012203 0.000056796 0.000057367 + 13 8 -0.000015996 0.000002526 0.000007012 + 14 8 0.000004088 0.000063472 -0.000044409 + 15 6 -0.000016122 -0.000015225 -0.000052452 + 16 6 0.000052172 -0.000049327 0.000044301 + 17 6 0.000000800 0.000005365 -0.000029728 + 18 6 0.000021150 -0.000016407 0.000020338 + 19 6 0.000000077 -0.000001497 0.000009759 + 20 6 -0.000009096 0.000001298 0.000018464 + 21 1 0.000001771 0.000008770 -0.000000507 + 22 6 0.000017260 0.000013535 0.000003816 + 23 1 -0.000010298 0.000004459 0.000004742 + 24 6 0.000002733 -0.000020835 -0.000002916 + 25 1 0.000004154 -0.000005424 0.000003177 + 26 1 0.000001999 -0.000006381 0.000003496 + 27 1 0.000002585 -0.000005578 0.000001832 + 28 6 0.000051245 -0.000157022 0.000053593 + 29 6 0.000091272 0.000101453 -0.000081823 + 30 6 -0.000120336 0.000130842 0.000068257 + 31 6 0.000018400 -0.000065793 0.000074347 + 32 6 0.000134071 0.000086663 -0.000343928 + 33 6 -0.000113839 0.000062271 0.000056076 + 34 1 0.000001156 -0.000022047 -0.000013741 + 35 1 -0.000009230 0.000001325 0.000016363 + 36 1 -0.000023506 -0.000012592 -0.000005043 + 37 1 0.000006404 -0.000037592 0.000003350 + 38 16 -0.000028532 -0.000081133 0.000026634 + 39 6 -0.000119048 -0.000200860 0.000082634 + 40 1 -0.000022183 0.000068447 0.000043784 + 41 1 0.000024543 0.000012571 0.000040491 + 42 1 0.000031184 -0.000001454 0.000035900 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000343928 RMS 0.000056604 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000589720 RMS 0.000110732 + Search for a local minimum. + Step number 30 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 + DE= -2.54D-06 DEPred=-4.07D-06 R= 6.24D-01 + TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.4142D-01 6.7546D-02 + Trust test= 6.24D-01 RLast= 2.25D-02 DXMaxT set to 8.41D-02 + ITU= 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 + ITU= 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00025 0.00265 0.00573 0.00578 0.01454 + Eigenvalues --- 0.01586 0.01738 0.01744 0.01760 0.01795 + Eigenvalues --- 0.01832 0.01877 0.01896 0.01971 0.02095 + Eigenvalues --- 0.02181 0.02248 0.02336 0.02382 0.02418 + Eigenvalues --- 0.02476 0.02542 0.02567 0.02659 0.02725 + Eigenvalues --- 0.02798 0.02820 0.02876 0.02904 0.02922 + Eigenvalues --- 0.02957 0.03205 0.04134 0.05524 0.06003 + Eigenvalues --- 0.06515 0.08489 0.10542 0.10679 0.10789 + Eigenvalues --- 0.11166 0.11179 0.11394 0.11587 0.11816 + Eigenvalues --- 0.11847 0.12132 0.12191 0.12232 0.12258 + Eigenvalues --- 0.12468 0.12580 0.12751 0.13242 0.14106 + Eigenvalues --- 0.14832 0.16199 0.17287 0.17321 0.18673 + Eigenvalues --- 0.18714 0.19068 0.19209 0.19385 0.19480 + Eigenvalues --- 0.19562 0.19599 0.20139 0.20517 0.21254 + Eigenvalues --- 0.22135 0.23385 0.24583 0.25648 0.26690 + Eigenvalues --- 0.28196 0.28704 0.29740 0.30917 0.32413 + Eigenvalues --- 0.32988 0.33637 0.34204 0.34689 0.35644 + Eigenvalues --- 0.36021 0.36074 0.36103 0.36146 0.36189 + Eigenvalues --- 0.36242 0.36263 0.36272 0.36306 0.36446 + Eigenvalues --- 0.36487 0.36878 0.37931 0.39855 0.41383 + Eigenvalues --- 0.42285 0.42444 0.42626 0.42768 0.43587 + Eigenvalues --- 0.47571 0.47601 0.47785 0.47796 0.48016 + Eigenvalues --- 0.48154 0.51527 0.51677 0.51710 0.54912 + Eigenvalues --- 0.56883 0.69957 0.78970 1.36683 4.20537 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 + RFO step: Lambda=-2.47649043D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + RFO-DIIS uses 5 points instead of 10 + DidBck=T Rises=F RFO-DIIS coefs: -2.00000 0.63069 0.07638 0.23505 2.05788 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.02139625 RMS(Int)= 0.00012963 + Iteration 2 RMS(Cart)= 0.00018964 RMS(Int)= 0.00000075 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000075 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62766 0.00001 -0.00001 -0.00004 -0.00004 2.62762 + R2 2.62726 0.00000 -0.00000 0.00000 0.00000 2.62727 + R3 2.04941 -0.00000 -0.00000 0.00000 0.00000 2.04941 + R4 2.62511 0.00003 0.00001 0.00004 0.00005 2.62516 + R5 2.04974 -0.00000 0.00000 0.00001 0.00001 2.04975 + R6 2.63693 -0.00002 -0.00002 -0.00013 -0.00015 2.63678 + R7 2.04858 -0.00000 -0.00001 -0.00006 -0.00007 2.04852 + R8 2.63190 -0.00001 -0.00001 -0.00010 -0.00011 2.63179 + R9 2.89785 0.00003 -0.00002 -0.00017 -0.00019 2.89766 + R10 2.62436 -0.00003 -0.00002 -0.00025 -0.00027 2.62409 + R11 4.06037 -0.00015 -0.00028 -0.00249 -0.00277 4.05760 + R12 2.04630 0.00004 0.00002 0.00011 0.00013 2.04643 + R13 4.04376 -0.00007 -0.00007 -0.00118 -0.00125 4.04251 + R14 2.37428 -0.00001 0.00003 0.00024 0.00027 2.37456 + R15 2.34820 0.00001 -0.00003 -0.00012 -0.00015 2.34804 + R16 2.53495 0.00002 0.00008 0.00050 0.00058 2.53553 + R17 2.83300 0.00003 0.00005 0.00036 0.00041 2.83341 + R18 3.41564 0.00005 0.00010 0.00041 0.00051 3.41615 + R19 2.64445 0.00002 0.00001 0.00006 0.00007 2.64451 + R20 2.64130 -0.00001 -0.00000 -0.00006 -0.00006 2.64124 + R21 2.62507 -0.00000 -0.00000 -0.00003 -0.00003 2.62503 + R22 2.05008 0.00001 0.00000 0.00004 0.00004 2.05013 + R23 2.62964 0.00002 0.00001 0.00009 0.00010 2.62974 + R24 2.04939 -0.00001 -0.00000 -0.00001 -0.00001 2.04938 + R25 2.63213 0.00001 0.00001 0.00012 0.00013 2.63226 + R26 2.05022 0.00000 -0.00000 -0.00001 -0.00001 2.05021 + R27 2.62764 -0.00001 -0.00001 -0.00013 -0.00014 2.62750 + R28 2.05021 0.00000 0.00000 0.00002 0.00002 2.05023 + R29 2.04978 0.00000 0.00000 0.00001 0.00002 2.04980 + R30 2.63697 -0.00008 -0.00016 -0.00113 -0.00129 2.63568 + R31 2.62020 0.00017 0.00019 0.00131 0.00150 2.62170 + R32 2.04982 0.00001 0.00000 -0.00001 -0.00000 2.04982 + R33 2.63004 0.00009 0.00019 0.00133 0.00152 2.63156 + R34 3.36709 0.00003 0.00001 0.00004 0.00005 3.36714 + R35 2.62932 -0.00016 -0.00015 -0.00104 -0.00120 2.62813 + R36 2.05032 0.00001 0.00001 0.00002 0.00003 2.05035 + R37 2.63231 -0.00001 0.00017 0.00113 0.00130 2.63361 + R38 2.05160 0.00002 0.00001 0.00010 0.00012 2.05172 + R39 2.64274 -0.00001 -0.00016 -0.00117 -0.00133 2.64141 + R40 2.84304 -0.00002 0.00001 -0.00003 -0.00002 2.84302 + R41 2.05249 -0.00003 -0.00002 -0.00012 -0.00014 2.05235 + R42 2.06366 0.00003 0.00002 0.00018 0.00020 2.06387 + R43 2.06722 0.00001 0.00004 -0.00002 0.00002 2.06724 + R44 2.06864 -0.00004 -0.00008 -0.00017 -0.00025 2.06839 + A1 2.09123 -0.00001 -0.00001 -0.00009 -0.00010 2.09113 + A2 2.10458 0.00000 0.00000 -0.00002 -0.00002 2.10456 + A3 2.08737 0.00001 0.00001 0.00011 0.00012 2.08749 + A4 2.09350 0.00002 0.00002 0.00014 0.00016 2.09366 + A5 2.09604 -0.00001 -0.00001 -0.00014 -0.00015 2.09589 + A6 2.09359 -0.00001 -0.00000 -0.00001 -0.00001 2.09357 + A7 2.12008 -0.00001 -0.00001 -0.00006 -0.00007 2.12001 + A8 2.10812 0.00001 0.00001 -0.00006 -0.00005 2.10807 + A9 2.05497 -0.00000 0.00000 0.00011 0.00011 2.05509 + A10 2.04569 -0.00005 -0.00002 -0.00022 -0.00024 2.04545 + A11 2.08812 0.00008 0.00008 0.00040 0.00048 2.08859 + A12 2.14880 -0.00003 -0.00006 -0.00023 -0.00028 2.14851 + A13 2.13559 0.00009 0.00004 0.00039 0.00043 2.13601 + A14 2.11260 0.00005 0.00016 0.00106 0.00122 2.11381 + A15 2.03498 -0.00014 -0.00020 -0.00143 -0.00163 2.03335 + A16 2.07954 -0.00004 -0.00003 -0.00020 -0.00022 2.07932 + A17 2.09781 0.00004 0.00005 0.00052 0.00058 2.09839 + A18 2.10581 -0.00000 -0.00003 -0.00032 -0.00035 2.10546 + A19 2.03089 -0.00044 -0.00082 -0.00462 -0.00544 2.02544 + A20 2.00524 -0.00003 -0.00000 -0.00016 -0.00017 2.00507 + A21 2.04455 0.00009 0.00003 0.00010 0.00014 2.04469 + A22 2.23311 -0.00005 -0.00003 0.00002 -0.00001 2.23310 + A23 2.18665 -0.00059 -0.00017 -0.00037 -0.00055 2.18610 + A24 2.01707 0.00018 -0.00000 -0.00010 -0.00010 2.01697 + A25 2.30627 -0.00021 0.00031 0.00219 0.00250 2.30877 + A26 1.95984 0.00003 -0.00031 -0.00209 -0.00240 1.95744 + A27 2.11321 0.00001 0.00009 0.00040 0.00048 2.11369 + A28 2.10078 0.00001 -0.00006 -0.00030 -0.00037 2.10041 + A29 2.06885 -0.00002 -0.00002 -0.00007 -0.00009 2.06876 + A30 2.10665 0.00001 0.00001 0.00000 0.00001 2.10666 + A31 2.08736 0.00000 0.00001 0.00006 0.00007 2.08744 + A32 2.08911 -0.00001 -0.00002 -0.00007 -0.00009 2.08902 + A33 2.10761 0.00001 0.00002 0.00011 0.00013 2.10774 + A34 2.08050 -0.00002 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-0.00002 0.00000 0.00005 0.00005 2.09770 + A53 2.08879 -0.00005 -0.00004 -0.00038 -0.00042 2.08837 + A54 2.11554 -0.00000 0.00002 0.00012 0.00014 2.11568 + A55 2.07927 0.00001 0.00001 0.00015 0.00016 2.07943 + A56 2.08800 -0.00001 -0.00003 -0.00021 -0.00024 2.08776 + A57 2.05869 0.00001 -0.00004 -0.00035 -0.00039 2.05830 + A58 2.12206 -0.00030 -0.00035 -0.00199 -0.00234 2.11972 + A59 2.10230 0.00029 0.00040 0.00237 0.00277 2.10507 + A60 2.11867 -0.00001 0.00001 0.00022 0.00023 2.11890 + A61 2.07983 -0.00001 -0.00007 -0.00057 -0.00064 2.07919 + A62 2.08468 0.00002 0.00006 0.00034 0.00041 2.08509 + A63 1.82532 0.00004 0.00043 0.00425 0.00468 1.83000 + A64 1.94214 0.00007 0.00011 0.00094 0.00105 1.94319 + A65 1.94010 -0.00005 -0.00018 -0.00054 -0.00072 1.93938 + A66 1.93216 -0.00002 0.00007 -0.00038 -0.00030 1.93186 + A67 1.89086 -0.00004 -0.00025 -0.00071 -0.00096 1.88991 + A68 1.88320 0.00001 0.00012 0.00005 0.00017 1.88337 + A69 1.87287 0.00003 0.00013 0.00063 0.00076 1.87363 + D1 0.01818 -0.00001 0.00010 0.00021 0.00031 0.01849 + D2 -3.13484 0.00000 0.00004 -0.00008 -0.00004 -3.13488 + D3 -3.12624 -0.00002 0.00008 0.00023 0.00031 -3.12592 + D4 0.00393 0.00000 0.00002 -0.00006 -0.00004 0.00389 + D5 -0.00108 -0.00001 0.00011 0.00051 0.00062 -0.00045 + D6 3.13329 -0.00000 0.00012 0.00102 0.00114 3.13442 + D7 -3.13987 -0.00001 0.00013 0.00049 0.00062 -3.13926 + D8 -0.00551 -0.00000 0.00014 0.00099 0.00113 -0.00438 + D9 -0.00480 0.00001 -0.00012 -0.00038 -0.00051 -0.00531 + D10 3.13150 0.00002 -0.00021 -0.00081 -0.00102 3.13049 + D11 -3.13498 -0.00000 -0.00006 -0.00010 -0.00016 -3.13514 + D12 0.00132 0.00000 -0.00014 -0.00052 -0.00067 0.00066 + D13 -0.02489 0.00001 -0.00006 -0.00016 -0.00023 -0.02512 + D14 3.08125 0.00005 -0.00013 -0.00158 -0.00171 3.07954 + D15 3.12183 0.00000 0.00002 0.00025 0.00027 3.12210 + D16 -0.05521 0.00004 -0.00005 -0.00116 -0.00122 -0.05643 + D17 0.04286 -0.00004 0.00028 0.00093 0.00121 0.04407 + D18 -3.09101 0.00001 -0.00017 -0.00193 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D36 -0.89282 0.00002 -0.00053 -0.00539 -0.00592 -0.89874 + D37 2.27750 -0.00000 -0.00071 -0.00651 -0.00723 2.27027 + D38 -0.89596 0.00058 0.00080 0.00467 0.00546 -0.89050 + D39 2.24364 0.00056 0.00117 0.00786 0.00902 2.25266 + D40 -3.09388 -0.00002 -0.00012 -0.00074 -0.00086 -3.09474 + D41 0.03602 -0.00002 -0.00019 -0.00156 -0.00175 0.03428 + D42 0.01949 0.00000 0.00006 0.00036 0.00042 0.01992 + D43 -3.13379 0.00000 -0.00001 -0.00046 -0.00047 -3.13425 + D44 3.10028 0.00002 0.00013 0.00092 0.00105 3.10134 + D45 -0.04881 0.00002 0.00013 0.00091 0.00104 -0.04777 + D46 -0.01330 -0.00000 -0.00004 -0.00018 -0.00023 -0.01353 + D47 3.12079 -0.00001 -0.00005 -0.00019 -0.00024 3.12055 + D48 -0.01373 -0.00000 -0.00004 -0.00030 -0.00035 -0.01408 + D49 3.12729 -0.00000 -0.00006 -0.00047 -0.00053 3.12676 + D50 3.13956 -0.00000 0.00003 0.00051 0.00054 3.14010 + D51 -0.00261 -0.00000 0.00001 0.00035 0.00036 -0.00224 + D52 0.00130 0.00000 0.00001 -0.00005 -0.00004 0.00126 + D53 3.13579 -0.00000 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-0.00338 -0.00466 -3.12479 + D89 0.02122 -0.00002 -0.00120 -0.00321 -0.00442 0.01680 + D90 0.12364 0.00003 -0.00399 0.01732 0.01333 0.13697 + D91 2.23286 -0.00001 -0.00436 0.01670 0.01234 2.24519 + D92 -1.97050 -0.00001 -0.00427 0.01689 0.01262 -1.95788 + D93 -3.03591 0.00005 -0.00308 0.01977 0.01670 -3.01921 + D94 -0.92670 0.00000 -0.00345 0.01915 0.01570 -0.91099 + D95 1.15313 0.00000 -0.00336 0.01935 0.01599 1.16912 + Item Value Threshold Converged? + Maximum Force 0.000590 0.000450 NO + RMS Force 0.000111 0.000300 YES + Maximum Displacement 0.082742 0.001800 NO + RMS Displacement 0.021371 0.001200 NO + Predicted change in Energy=-1.099776D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.326726 -3.007690 2.165963 + 2 6 0 -2.682086 -2.736249 2.316766 + 3 6 0 -3.368216 -2.054649 1.319540 + 4 6 0 -2.726416 -1.623369 0.158067 + 5 6 0 -1.361156 -1.877686 0.053388 + 6 6 0 -0.657959 -2.575916 1.026127 + 7 1 0 -0.784442 -3.551759 2.931511 + 8 1 0 -3.206812 -3.065596 3.207117 + 9 1 0 -4.427147 -1.844953 1.418586 + 10 1 0 0.399031 -2.777836 0.904802 + 11 53 0 -0.231317 -1.191659 -1.638730 + 12 6 0 -3.539796 -0.947184 -0.952081 + 13 8 0 -2.993814 -0.949564 -2.083825 + 14 8 0 -4.654105 -0.493080 -0.642263 + 15 6 0 1.822540 -0.721533 -1.268817 + 16 6 0 2.318708 -0.283511 -0.101672 + 17 6 0 3.777373 0.063445 -0.108183 + 18 6 0 4.228807 1.298794 0.369817 + 19 6 0 4.714600 -0.835050 -0.625710 + 20 6 0 5.575570 1.633666 0.308906 + 21 1 0 3.517151 2.006603 0.781541 + 22 6 0 6.064847 -0.502716 -0.679833 + 23 1 0 4.379040 -1.803224 -0.980881 + 24 6 0 6.500143 0.733542 -0.215688 + 25 1 0 5.904719 2.601658 0.671826 + 26 1 0 6.777684 -1.216000 -1.080044 + 27 1 0 7.552493 0.993418 -0.255868 + 28 6 0 0.078421 1.942182 0.200963 + 29 6 0 0.116312 0.965438 1.195868 + 30 6 0 -0.995545 0.781910 2.013988 + 31 6 0 -2.131490 1.563896 1.834275 + 32 6 0 -2.194019 2.526621 0.828541 + 33 6 0 -1.068349 2.701365 0.018541 + 34 1 0 0.936332 2.095409 -0.444888 + 35 1 0 -0.988786 0.012882 2.779345 + 36 1 0 -2.992330 1.401118 2.475560 + 37 1 0 -1.088950 3.446559 -0.771259 + 38 16 0 1.563209 -0.022704 1.519794 + 39 6 0 -3.435924 3.344772 0.601160 + 40 1 0 -4.172857 3.175914 1.389328 + 41 1 0 -3.203940 4.413415 0.571458 + 42 1 0 -3.900443 3.084879 -0.355242 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390476 0.000000 + 3 C 2.406741 1.389177 0.000000 + 4 C 2.811961 2.429084 1.395324 0.000000 + 5 C 2.396053 2.757693 2.379653 1.392685 0.000000 + 6 C 1.390290 2.405940 2.775482 2.437086 1.388608 + 7 H 1.084503 2.155000 3.393476 3.896402 3.379159 + 8 H 2.149902 1.084680 2.147326 3.406979 3.842341 + 9 H 3.394575 2.155544 1.084028 2.128495 3.356358 + 10 H 2.149790 3.389493 3.858388 3.414503 2.152542 + 11 I 4.355867 4.902854 4.397299 3.104894 2.147191 + 12 C 4.343451 3.823844 2.533018 1.533376 2.573573 + 13 O 5.007571 4.759687 3.597816 2.356181 2.845112 + 14 O 5.028007 4.204346 2.817921 2.373619 3.639310 + 15 C 5.190579 6.099766 5.951532 4.852042 3.636047 + 16 C 5.084537 6.072291 6.123551 5.226468 4.013332 + 17 C 6.376162 7.446025 7.588423 6.724248 5.495323 + 18 C 7.255060 8.236057 8.358368 7.547119 6.437223 + 19 C 7.000816 8.184357 8.402579 7.523595 6.201860 + 20 C 8.522473 9.555969 9.727094 8.919305 7.779013 + 21 H 7.107947 7.955005 8.011960 7.248969 6.278199 + 22 C 8.307154 9.511946 9.766712 8.901924 7.587732 + 23 H 6.626396 7.848854 8.085488 7.198406 5.833104 + 24 C 8.996053 10.137363 10.368966 9.530169 8.288000 + 25 H 9.273135 10.243647 10.396541 9.623477 8.558033 + 26 H 8.912249 10.165468 10.459475 9.593060 8.243980 + 27 H 10.035669 11.192652 11.447030 10.614843 9.369739 + 28 C 5.507894 5.829643 5.394922 4.536751 4.084795 + 29 C 4.336957 4.773880 4.612826 3.982469 3.401695 + 30 C 3.807078 3.913251 3.762698 3.496531 3.324315 + 31 C 4.653715 4.362018 3.858538 3.649969 3.950881 + 32 C 5.759296 5.490976 4.754772 4.237382 4.548895 + 33 C 6.105038 6.119937 5.440741 4.633787 4.588535 + 34 H 6.162758 6.638117 6.234205 5.254387 4.616515 + 35 H 3.100693 3.261743 3.473817 3.545106 3.338225 + 36 H 4.723100 4.152020 3.663332 3.819556 4.390695 + 37 H 7.095149 7.092327 6.311084 5.408245 5.394601 + 38 S 4.204688 5.101081 5.337402 4.776748 3.760747 + 39 C 6.873943 6.363206 5.447422 5.038071 5.646130 + 40 H 6.851320 6.167350 5.292552 5.161523 5.935425 + 41 H 7.819154 7.378084 6.513253 6.069735 6.575880 + 42 H 7.078128 6.519935 5.431658 4.879490 5.589455 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144471 0.000000 + 8 H 3.390156 2.485999 0.000000 + 9 H 3.859418 4.297840 2.485564 0.000000 + 10 H 1.082922 2.471258 4.287839 4.942291 0.000000 + 11 I 3.033092 5.173308 5.987273 5.232490 3.063144 + 12 C 3.856301 5.427530 4.679474 2.685785 4.723734 + 13 O 4.215808 6.066823 5.702369 3.888836 4.877076 + 14 O 4.805300 6.091115 4.850796 2.475110 5.757405 + 15 C 3.854657 5.696428 7.129025 6.895128 3.313515 + 16 C 3.922703 5.432420 7.015658 7.089136 3.304513 + 17 C 5.284417 6.566551 8.340321 8.560792 4.529041 + 18 C 6.270933 7.431204 9.076706 9.268689 5.618923 + 19 C 5.884180 7.090401 9.078252 9.421814 4.974034 + 20 C 7.555917 8.614896 10.373665 10.648311 6.827371 + 21 H 6.204100 7.349929 8.764833 8.851677 5.712156 + 22 C 7.239101 8.321732 10.374989 10.783640 6.307829 + 23 H 5.476905 6.710121 8.756601 9.127327 4.510669 + 24 C 7.983298 9.018528 10.971510 11.345711 7.128032 + 25 H 8.366693 9.365660 11.025673 11.272863 7.701028 + 26 H 7.846918 8.873223 11.022292 11.497259 6.860478 + 27 H 9.044069 10.016111 12.009600 12.424649 8.169548 + 28 C 4.651490 6.195467 6.701310 6.010419 4.782964 + 29 C 3.628980 4.922284 5.597992 5.347048 3.765202 + 30 C 3.516366 4.434760 4.595276 4.362431 3.980819 + 31 C 4.467935 5.402628 4.947040 4.130749 5.110587 + 32 C 5.332392 6.584534 6.160865 4.944256 5.904828 + 33 C 5.388260 6.904169 6.928050 5.823286 5.741107 + 34 H 5.150429 6.800855 7.559017 6.911287 5.085162 + 35 H 3.144057 3.573734 3.818331 4.138301 3.637039 + 36 H 4.833937 5.441843 4.531303 3.703089 5.606449 + 37 H 6.299726 7.923363 7.919657 6.628656 6.615615 + 38 S 3.419969 4.467509 5.904181 6.262204 3.053568 + 39 C 6.553795 7.747453 6.923606 5.346396 7.230865 + 40 H 6.750553 7.689036 6.572218 5.027387 7.522238 + 41 H 7.452482 8.652619 7.929836 6.432808 8.050255 + 42 H 6.668319 8.034748 7.141419 5.265655 7.378660 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387814 0.000000 + 13 O 2.808578 1.256561 0.000000 + 14 O 4.587157 1.242531 2.245672 0.000000 + 15 C 2.139202 5.376419 4.890143 6.510890 0.000000 + 16 C 3.112862 5.956990 5.709243 6.996877 1.341743 + 17 C 4.470734 7.434682 7.125891 8.466687 2.405127 + 18 C 5.489019 8.194085 7.952467 9.118182 3.543581 + 19 C 5.061174 8.261607 7.845946 9.374959 2.964876 + 20 C 6.745049 9.557237 9.264588 10.491617 4.703340 + 21 H 5.489773 7.844157 7.703371 8.662855 3.810302 + 22 C 6.405920 9.618776 9.177702 10.719023 4.288585 + 23 H 4.697038 7.965023 7.503612 9.133939 2.790816 + 24 C 7.144509 10.206248 9.821304 11.229596 5.010619 + 25 H 7.574884 10.219110 9.969388 11.081200 5.610159 + 26 H 7.031275 10.321775 9.826533 11.462987 4.983331 + 27 H 8.202107 11.282265 10.878474 12.302845 6.066258 + 28 C 3.647104 4.771733 4.798029 5.388723 3.506791 + 29 C 3.578946 4.651767 4.908819 5.316285 3.439732 + 30 C 4.221536 4.273236 4.876797 4.697481 4.580256 + 31 C 4.823433 4.006573 4.734194 4.089985 5.521478 + 32 C 4.874960 4.129050 4.604933 4.163398 5.575138 + 33 C 4.313097 4.512434 4.632131 4.847555 4.661626 + 34 H 3.686934 5.436022 5.234885 6.163782 3.065842 + 35 H 4.641558 4.620922 5.347603 5.039639 4.983025 + 36 H 5.592233 4.190819 5.129688 4.008778 6.458249 + 37 H 4.795947 5.034314 4.967619 5.314859 5.108554 + 38 S 3.816157 5.745040 5.883162 6.599298 2.886515 + 39 C 5.988808 4.565548 5.083889 4.214163 6.905294 + 40 H 6.616689 4.783607 5.520190 4.221431 7.628933 + 41 H 6.718502 5.583008 5.988006 5.258306 7.417533 + 42 H 5.779153 4.091920 4.481820 3.667721 6.933681 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499375 0.000000 + 18 C 2.524771 1.399415 0.000000 + 19 C 2.513784 1.397684 2.404238 0.000000 + 20 C 3.801485 2.423442 1.389108 2.776569 0.000000 + 21 H 2.731475 2.152949 1.084880 3.389577 2.144657 + 22 C 3.796825 2.424842 2.778173 1.391597 2.404397 + 23 H 2.706936 2.146638 3.386660 1.084485 3.861016 + 24 C 4.304857 2.806077 2.412736 2.411797 1.392931 + 25 H 4.667116 3.402432 2.144142 3.861470 1.084924 + 26 H 4.659315 3.403433 3.863037 2.146592 3.390406 + 27 H 5.389510 3.890782 3.395824 3.396132 2.153395 + 28 C 3.172410 4.160225 4.203352 5.467226 5.506858 + 29 C 2.845001 3.989675 4.207861 5.263474 5.571061 + 30 C 4.073746 5.272622 5.501301 6.495253 6.841955 + 31 C 5.192790 6.398372 6.532097 7.659988 7.856869 + 32 C 5.396929 6.527037 6.555202 7.819507 7.837978 + 33 C 4.516203 5.518668 5.490943 6.809096 6.735425 + 34 H 2.772728 3.509097 3.484069 4.784935 4.722705 + 35 H 4.396320 5.572850 5.889200 6.696417 7.198665 + 36 H 6.138993 7.368445 7.522596 8.603203 8.840667 + 37 H 5.096460 5.963743 5.847520 7.213498 6.990648 + 38 S 1.807748 2.749592 3.189705 3.897994 4.506534 + 39 C 6.839166 7.956251 7.936475 9.241600 9.177163 + 40 H 7.505406 8.668112 8.668964 9.956662 9.928629 + 41 H 7.281061 8.253658 8.061467 9.575117 9.212802 + 42 H 7.077301 8.254633 8.354671 9.468790 9.609472 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863037 0.000000 + 23 H 4.285296 2.150325 0.000000 + 24 C 3.393139 1.390413 3.394081 0.000000 + 25 H 2.463048 3.389655 4.945920 2.152225 0.000000 + 26 H 4.947903 1.084933 2.471469 2.150547 4.290178 + 27 H 4.287976 2.152034 4.291579 1.084707 2.482380 + 28 C 3.487992 6.526150 5.824100 6.547742 5.882378 + 29 C 3.580698 6.407714 5.529428 6.542138 6.038004 + 30 C 4.835620 7.665251 6.673703 7.820431 7.261303 + 31 C 5.762932 8.818819 7.851726 8.910495 8.185896 + 32 C 5.734988 8.925298 8.076303 8.938345 8.100601 + 33 C 4.700178 7.850882 7.138922 7.823635 7.004313 + 34 H 2.858784 5.753879 5.228658 5.732645 5.117442 + 35 H 5.316918 7.873087 6.800816 8.097755 7.659230 + 36 H 6.753493 9.778218 8.749394 9.889162 9.157087 + 37 H 5.069598 8.172022 7.583078 8.078580 7.190810 + 38 S 2.912215 5.033241 4.165637 5.287450 5.143446 + 39 C 7.082971 10.329993 9.490962 10.305881 9.370422 + 40 H 7.802110 11.073588 10.175689 11.065903 10.119393 + 41 H 7.142124 10.566195 9.927635 10.408184 9.287637 + 42 H 7.581271 10.596378 9.635083 10.663980 9.870642 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482161 0.000000 + 28 C 7.516330 7.547887 0.000000 + 29 C 7.369689 7.576615 1.394740 0.000000 + 30 C 8.601614 8.846803 2.405555 1.392562 0.000000 + 31 C 9.777242 9.923389 2.773899 2.412121 1.390745 + 32 C 9.906632 9.925781 2.428869 2.812446 2.426034 + 33 C 8.838148 8.792684 1.387342 2.408934 2.769732 + 34 H 6.744646 6.709970 1.084717 2.154378 3.391680 + 35 H 8.759172 9.117423 3.392519 2.153139 1.084998 + 36 H 10.721232 10.900468 3.859541 3.389851 2.140939 + 37 H 9.149794 8.997669 2.138018 3.387950 3.855733 + 38 S 5.947593 6.329060 2.793687 1.781814 2.727425 + 39 C 11.311272 11.269811 3.805001 4.316629 3.810485 + 40 H 12.054089 12.039675 4.583413 4.829141 4.027005 + 41 H 11.578021 11.317317 4.125306 4.827267 4.488399 + 42 H 11.534527 11.642759 4.176899 4.799198 4.399472 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393646 0.000000 + 33 C 2.391860 1.397773 0.000000 + 34 H 3.858577 3.406855 2.144922 0.000000 + 35 H 2.145827 3.402515 3.854389 4.294028 0.000000 + 36 H 1.085721 2.148658 3.380723 4.944233 2.456354 + 37 H 3.379366 2.151005 1.086058 2.456398 4.940340 + 38 S 4.033236 4.592782 4.074237 2.956239 2.846123 + 39 C 2.528564 1.504460 2.521672 4.666020 4.672736 + 40 H 2.638894 2.156818 3.426694 5.534948 4.698428 + 41 H 3.296151 2.155463 2.792415 4.852623 5.398737 + 42 H 3.199464 2.150553 2.882283 4.937761 5.266930 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283517 0.000000 + 38 S 4.867617 4.931395 0.000000 + 39 C 2.736410 2.720695 6.097139 0.000000 + 40 H 2.392372 3.775165 6.568914 1.092150 0.000000 + 41 H 3.569918 2.685308 6.580592 1.093936 1.771756 + 42 H 3.416601 2.865027 6.559293 1.094545 1.768056 + 41 42 + 41 H 0.000000 + 42 H 1.763206 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.772873 -1.627103 2.908950 + 2 6 0 -3.097709 -1.210461 2.840794 + 3 6 0 -3.659861 -0.883670 1.613192 + 4 6 0 -2.921557 -0.956562 0.431446 + 5 6 0 -1.587282 -1.341381 0.537244 + 6 6 0 -1.008763 -1.693877 1.749389 + 7 1 0 -1.328063 -1.898565 3.860054 + 8 1 0 -3.696059 -1.150760 3.743536 + 9 1 0 -4.694298 -0.567169 1.543316 + 10 1 0 0.025629 -2.011081 1.795599 + 11 53 0 -0.312075 -1.409805 -1.188906 + 12 6 0 -3.605295 -0.665426 -0.909817 + 13 8 0 -3.009295 -1.122367 -1.917256 + 14 8 0 -4.679020 -0.041090 -0.875192 + 15 6 0 1.759920 -1.005807 -0.842779 + 16 6 0 2.243308 -0.216127 0.128312 + 17 6 0 3.729062 -0.014711 0.118908 + 18 6 0 4.284903 1.268898 0.160785 + 19 6 0 4.589951 -1.112575 0.034728 + 20 6 0 5.660826 1.448445 0.095829 + 21 1 0 3.633014 2.133064 0.233051 + 22 6 0 5.968743 -0.933205 -0.022719 + 23 1 0 4.171514 -2.112997 0.021514 + 24 6 0 6.509311 0.347532 0.004607 + 25 1 0 6.072505 2.452030 0.115791 + 26 1 0 6.620680 -1.798373 -0.082222 + 27 1 0 7.583903 0.488857 -0.038608 + 28 6 0 0.238248 2.141660 -0.567933 + 29 6 0 0.125513 1.592606 0.709225 + 30 6 0 -1.037213 1.809118 1.444357 + 31 6 0 -2.074539 2.562077 0.904746 + 32 6 0 -1.987238 3.096187 -0.379526 + 33 6 0 -0.812104 2.873344 -1.102831 + 34 1 0 1.137329 1.980093 -1.152878 + 35 1 0 -1.148037 1.372182 2.431284 + 36 1 0 -2.977319 2.713358 1.488604 + 37 1 0 -0.716378 3.280412 -2.105155 + 38 16 0 1.443099 0.675332 1.482165 + 39 6 0 -3.123728 3.874029 -0.985127 + 40 1 0 -3.911074 4.062883 -0.252180 + 41 1 0 -2.779241 4.836548 -1.374461 + 42 1 0 -3.566946 3.323582 -1.820947 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2613017 0.1130802 0.1021575 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.1870799839 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.1501669466 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.1447964002 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.09D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.54D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999971 0.007240 -0.000950 -0.002056 Ang= 0.87 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38621232. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3582. + Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 2284 699. + Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3582. + Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1851 73. + Error on total polarization charges = 0.06473 + SCF Done: E(RwB97XD) = -8316.25175646 A.U. after 15 cycles + NFock= 15 Conv=0.33D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000024538 -0.000001657 -0.000005762 + 2 6 -0.000000139 0.000009782 0.000014262 + 3 6 -0.000014395 0.000015242 0.000006720 + 4 6 0.000043094 0.000079032 0.000033015 + 5 6 -0.000098653 -0.000052169 0.000008347 + 6 6 0.000009457 -0.000052491 0.000146437 + 7 1 0.000000249 -0.000003938 -0.000009986 + 8 1 -0.000005879 0.000001771 -0.000014293 + 9 1 -0.000023394 0.000000953 -0.000010654 + 10 1 -0.000023248 -0.000006852 0.000036119 + 11 53 -0.000006727 0.000153548 -0.000138388 + 12 6 -0.000004807 -0.000148108 -0.000091835 + 13 8 -0.000021458 0.000074377 0.000100834 + 14 8 0.000149749 0.000149799 -0.000003330 + 15 6 0.000054856 0.000008959 0.000138922 + 16 6 -0.000072695 0.000039313 -0.000085105 + 17 6 -0.000001451 0.000036188 0.000006095 + 18 6 -0.000033048 0.000000629 -0.000037719 + 19 6 -0.000011253 -0.000004937 0.000000496 + 20 6 0.000019148 -0.000020095 -0.000002797 + 21 1 -0.000005820 -0.000016987 0.000026637 + 22 6 -0.000024054 -0.000013245 -0.000006845 + 23 1 0.000010450 -0.000011915 -0.000005353 + 24 6 -0.000001308 0.000012523 0.000022662 + 25 1 -0.000000760 -0.000005473 0.000008231 + 26 1 -0.000005515 0.000001472 -0.000000799 + 27 1 -0.000001792 -0.000003695 0.000011898 + 28 6 -0.000099489 0.000140567 -0.000135728 + 29 6 -0.000161848 -0.000217974 0.000154825 + 30 6 0.000192382 -0.000150337 -0.000065680 + 31 6 -0.000032016 0.000145568 -0.000080547 + 32 6 -0.000164213 -0.000184146 0.000393874 + 33 6 0.000189952 -0.000026953 -0.000072212 + 34 1 0.000013683 -0.000003937 -0.000018146 + 35 1 -0.000012660 -0.000061139 -0.000018008 + 36 1 0.000019748 0.000007642 -0.000003499 + 37 1 0.000006365 0.000027181 -0.000009311 + 38 16 0.000079948 0.000097156 -0.000064469 + 39 6 0.000003689 0.000007439 -0.000114335 + 40 1 0.000080683 -0.000071499 -0.000014328 + 41 1 -0.000004443 -0.000012471 -0.000049712 + 42 1 -0.000066924 0.000060874 -0.000050534 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000393874 RMS 0.000079168 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001389628 RMS 0.000203886 + Search for a local minimum. + Step number 31 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 + DE= 7.56D-06 DEPred=-1.10D-05 R=-6.87D-01 + Trust test=-6.87D-01 RLast= 4.76D-02 DXMaxT set to 5.00D-02 + ITU= -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 + ITU= 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00031 0.00247 0.00519 0.00659 0.01443 + Eigenvalues --- 0.01626 0.01721 0.01752 0.01760 0.01781 + Eigenvalues --- 0.01817 0.01848 0.01960 0.01978 0.02109 + Eigenvalues --- 0.02188 0.02317 0.02334 0.02380 0.02416 + Eigenvalues --- 0.02496 0.02548 0.02611 0.02682 0.02744 + Eigenvalues --- 0.02751 0.02822 0.02871 0.02896 0.02926 + Eigenvalues --- 0.02957 0.03383 0.04689 0.05628 0.05965 + Eigenvalues --- 0.06536 0.08461 0.10544 0.10691 0.11036 + Eigenvalues --- 0.11166 0.11186 0.11371 0.11586 0.11806 + Eigenvalues --- 0.11880 0.12134 0.12211 0.12233 0.12283 + Eigenvalues --- 0.12470 0.12578 0.12778 0.13270 0.14171 + Eigenvalues --- 0.14728 0.16739 0.17191 0.17964 0.18616 + Eigenvalues --- 0.18731 0.19005 0.19237 0.19369 0.19490 + Eigenvalues --- 0.19567 0.19589 0.20183 0.20500 0.21391 + Eigenvalues --- 0.22055 0.23122 0.24572 0.25656 0.26646 + Eigenvalues --- 0.28344 0.28770 0.29505 0.30955 0.32433 + Eigenvalues --- 0.32992 0.33418 0.34214 0.34683 0.35098 + Eigenvalues --- 0.35946 0.36040 0.36100 0.36149 0.36167 + Eigenvalues --- 0.36187 0.36254 0.36272 0.36299 0.36363 + Eigenvalues --- 0.36450 0.36648 0.37212 0.39955 0.41882 + Eigenvalues --- 0.42264 0.42461 0.42594 0.42783 0.43731 + Eigenvalues --- 0.47507 0.47601 0.47680 0.47792 0.48028 + Eigenvalues --- 0.48178 0.51574 0.51682 0.51718 0.54632 + Eigenvalues --- 0.56766 0.70518 0.79745 1.37557 4.12415 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 + RFO step: Lambda=-1.86262107D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + RFO-DIIS uses 7 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.37651 0.00000 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.62349 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.02545488 RMS(Int)= 0.00009426 + Iteration 2 RMS(Cart)= 0.00020904 RMS(Int)= 0.00000187 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000187 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62762 0.00005 0.00003 0.00026 0.00028 2.62790 + R2 2.62727 0.00001 0.00002 -0.00033 -0.00031 2.62695 + R3 2.04941 -0.00000 -0.00000 -0.00001 -0.00001 2.04940 + R4 2.62516 0.00002 -0.00002 -0.00006 -0.00009 2.62508 + R5 2.04975 -0.00001 -0.00000 -0.00003 -0.00003 2.04972 + R6 2.63678 -0.00001 0.00010 0.00016 0.00026 2.63704 + R7 2.04852 0.00002 0.00004 0.00006 0.00010 2.04862 + R8 2.63179 -0.00014 0.00008 -0.00073 -0.00065 2.63115 + R9 2.89766 -0.00005 0.00014 -0.00049 -0.00035 2.89731 + R10 2.62409 0.00014 0.00012 0.00062 0.00074 2.62483 + R11 4.05760 0.00016 0.00166 0.00229 0.00395 4.06155 + R12 2.04643 -0.00002 -0.00008 -0.00016 -0.00025 2.04618 + R13 4.04251 -0.00011 0.00107 -0.00410 -0.00303 4.03947 + R14 2.37456 -0.00010 -0.00017 -0.00035 -0.00051 2.37404 + R15 2.34804 -0.00008 0.00014 -0.00079 -0.00065 2.34739 + R16 2.53553 -0.00033 -0.00035 -0.00081 -0.00116 2.53436 + R17 2.83341 -0.00006 -0.00027 -0.00004 -0.00030 2.83310 + R18 3.41615 -0.00020 -0.00025 -0.00375 -0.00401 3.41214 + R19 2.64451 -0.00004 -0.00004 -0.00028 -0.00032 2.64419 + R20 2.64124 -0.00001 0.00004 -0.00006 -0.00001 2.64123 + R21 2.62503 0.00000 0.00002 0.00003 0.00005 2.62508 + R22 2.05013 0.00000 -0.00003 0.00001 -0.00002 2.05011 + R23 2.62974 -0.00002 -0.00006 -0.00017 -0.00024 2.62950 + R24 2.04938 0.00001 0.00001 0.00004 0.00005 2.04943 + R25 2.63226 -0.00002 -0.00008 -0.00015 -0.00023 2.63203 + R26 2.05021 -0.00000 0.00001 -0.00006 -0.00005 2.05016 + R27 2.62750 0.00001 0.00009 -0.00001 0.00008 2.62758 + R28 2.05023 -0.00000 -0.00001 -0.00006 -0.00007 2.05016 + R29 2.04980 -0.00000 -0.00001 -0.00002 -0.00003 2.04976 + R30 2.63568 0.00012 0.00085 -0.00020 0.00065 2.63633 + R31 2.62170 -0.00013 -0.00100 0.00028 -0.00072 2.62098 + R32 2.04982 0.00002 -0.00000 0.00022 0.00021 2.05003 + R33 2.63156 -0.00014 -0.00101 0.00035 -0.00066 2.63090 + R34 3.36714 -0.00013 0.00001 -0.00212 -0.00210 3.36504 + R35 2.62813 0.00008 0.00079 -0.00019 0.00061 2.62873 + R36 2.05035 0.00003 -0.00001 -0.00011 -0.00012 2.05022 + R37 2.63361 -0.00011 -0.00086 0.00058 -0.00028 2.63333 + R38 2.05172 -0.00002 -0.00008 -0.00006 -0.00014 2.05158 + R39 2.64141 0.00016 0.00087 0.00003 0.00090 2.64231 + R40 2.84302 0.00002 -0.00003 0.00068 0.00065 2.84367 + R41 2.05235 0.00003 0.00009 -0.00001 0.00009 2.05244 + R42 2.06387 -0.00005 -0.00015 -0.00005 -0.00020 2.06367 + R43 2.06724 -0.00001 0.00001 -0.00022 -0.00021 2.06703 + R44 2.06839 0.00006 0.00016 -0.00005 0.00011 2.06850 + A1 2.09113 0.00001 0.00006 0.00004 0.00010 2.09123 + A2 2.10456 0.00000 -0.00001 0.00017 0.00016 2.10472 + A3 2.08749 -0.00001 -0.00006 -0.00020 -0.00026 2.08723 + A4 2.09366 0.00001 -0.00009 0.00022 0.00012 2.09379 + A5 2.09589 0.00000 0.00008 -0.00003 0.00005 2.09594 + A6 2.09357 -0.00001 0.00002 -0.00020 -0.00019 2.09339 + A7 2.12001 -0.00005 0.00003 -0.00035 -0.00031 2.11970 + A8 2.10807 0.00003 0.00002 -0.00001 0.00001 2.10808 + A9 2.05509 0.00002 -0.00005 0.00035 0.00030 2.05539 + A10 2.04545 0.00008 0.00013 0.00018 0.00030 2.04575 + A11 2.08859 0.00016 -0.00027 -0.00032 -0.00059 2.08800 + A12 2.14851 -0.00024 0.00017 -0.00016 0.00000 2.14851 + A13 2.13601 -0.00000 -0.00022 0.00027 0.00004 2.13606 + A14 2.11381 -0.00045 -0.00079 -0.00055 -0.00134 2.11247 + A15 2.03335 0.00045 0.00100 0.00027 0.00126 2.03461 + A16 2.07932 -0.00005 0.00011 -0.00035 -0.00024 2.07908 + A17 2.09839 -0.00002 -0.00031 -0.00066 -0.00098 2.09741 + A18 2.10546 0.00006 0.00020 0.00102 0.00122 2.10668 + A19 2.02544 -0.00019 0.00367 -0.00501 -0.00134 2.02410 + A20 2.00507 0.00000 0.00006 0.00142 0.00148 2.00656 + A21 2.04469 0.00003 -0.00010 -0.00062 -0.00072 2.04397 + A22 2.23310 -0.00003 0.00006 -0.00076 -0.00070 2.23240 + A23 2.18610 -0.00139 0.00014 0.00486 0.00500 2.19109 + A24 2.01697 0.00048 -0.00001 0.00058 0.00057 2.01754 + A25 2.30877 -0.00088 -0.00171 0.00228 0.00056 2.30933 + A26 1.95744 0.00040 0.00172 -0.00287 -0.00116 1.95628 + A27 2.11369 -0.00002 -0.00031 -0.00026 -0.00057 2.11312 + A28 2.10041 -0.00000 0.00024 -0.00015 0.00009 2.10050 + A29 2.06876 0.00003 0.00004 0.00051 0.00055 2.06931 + A30 2.10666 -0.00001 0.00000 -0.00027 -0.00027 2.10639 + A31 2.08744 -0.00001 -0.00006 0.00009 0.00003 2.08747 + A32 2.08902 0.00002 0.00006 0.00021 0.00026 2.08929 + A33 2.10774 -0.00002 -0.00007 -0.00036 -0.00044 2.10730 + A34 2.08023 0.00002 0.00017 0.00047 0.00064 2.08087 + A35 2.09519 -0.00001 -0.00010 -0.00011 -0.00021 2.09498 + A36 2.09932 -0.00000 -0.00000 -0.00003 -0.00003 2.09929 + A37 2.08812 -0.00000 -0.00004 -0.00001 -0.00006 2.08806 + A38 2.09574 0.00000 0.00005 0.00004 0.00009 2.09583 + A39 2.09800 0.00000 0.00006 0.00006 0.00011 2.09812 + A40 2.08846 -0.00000 0.00001 -0.00016 -0.00015 2.08831 + A41 2.09670 0.00000 -0.00006 0.00009 0.00003 2.09673 + A42 2.08573 0.00000 -0.00002 0.00012 0.00010 2.08583 + A43 2.09797 -0.00000 -0.00001 -0.00007 -0.00008 2.09789 + A44 2.09947 0.00000 0.00003 -0.00005 -0.00002 2.09945 + A45 2.09379 -0.00005 -0.00021 -0.00029 -0.00050 2.09329 + A46 2.09689 0.00003 0.00000 -0.00035 -0.00035 2.09654 + A47 2.09228 0.00003 0.00019 0.00068 0.00087 2.09315 + A48 2.08252 0.00008 0.00044 0.00050 0.00093 2.08345 + A49 2.14136 0.00009 -0.00204 0.00121 -0.00084 2.14052 + A50 2.05834 -0.00016 0.00164 -0.00200 -0.00036 2.05798 + A51 2.09685 -0.00003 -0.00027 -0.00050 -0.00077 2.09608 + A52 2.09770 0.00001 -0.00003 0.00063 0.00060 2.09829 + A53 2.08837 0.00002 0.00028 -0.00003 0.00024 2.08861 + A54 2.11568 -0.00001 -0.00010 0.00045 0.00035 2.11603 + A55 2.07943 0.00000 -0.00009 -0.00047 -0.00056 2.07887 + A56 2.08776 0.00000 0.00016 0.00007 0.00023 2.08799 + A57 2.05830 0.00002 0.00028 -0.00041 -0.00013 2.05817 + A58 2.11972 0.00013 0.00154 0.00050 0.00204 2.12176 + A59 2.10507 -0.00015 -0.00185 -0.00009 -0.00194 2.10313 + A60 2.11890 -0.00001 -0.00018 0.00028 0.00010 2.11901 + A61 2.07919 0.00000 0.00044 -0.00023 0.00022 2.07941 + A62 2.08509 0.00001 -0.00027 -0.00005 -0.00032 2.08477 + A63 1.83000 -0.00055 -0.00342 0.00726 0.00384 1.83384 + A64 1.94319 -0.00015 -0.00051 -0.00154 -0.00205 1.94114 + A65 1.93938 0.00002 0.00032 0.00115 0.00147 1.94085 + A66 1.93186 0.00013 0.00015 0.00150 0.00165 1.93351 + A67 1.88991 0.00007 0.00064 -0.00040 0.00024 1.89014 + A68 1.88337 0.00000 -0.00003 -0.00003 -0.00005 1.88332 + A69 1.87363 -0.00007 -0.00057 -0.00072 -0.00129 1.87234 + D1 0.01849 -0.00001 -0.00011 0.00101 0.00091 0.01939 + D2 -3.13488 0.00001 0.00008 -0.00024 -0.00016 -3.13505 + D3 -3.12592 -0.00002 -0.00013 0.00103 0.00090 -3.12502 + D4 0.00389 -0.00000 0.00005 -0.00022 -0.00017 0.00372 + D5 -0.00045 -0.00003 -0.00039 -0.00058 -0.00097 -0.00143 + D6 3.13442 -0.00002 -0.00079 -0.00046 -0.00125 3.13317 + D7 -3.13926 -0.00002 -0.00036 -0.00060 -0.00097 -3.14022 + D8 -0.00438 -0.00001 -0.00077 -0.00048 -0.00124 -0.00562 + D9 -0.00531 0.00002 0.00025 -0.00115 -0.00090 -0.00621 + D10 3.13049 0.00004 0.00063 -0.00255 -0.00192 3.12857 + D11 -3.13514 -0.00000 0.00007 0.00009 0.00016 -3.13498 + D12 0.00066 0.00002 0.00044 -0.00130 -0.00086 -0.00020 + D13 -0.02512 0.00001 0.00010 0.00083 0.00093 -0.02419 + D14 3.07954 0.00009 0.00113 -0.00791 -0.00678 3.07275 + D15 3.12210 -0.00000 -0.00027 0.00218 0.00192 3.12402 + D16 -0.05643 0.00007 0.00076 -0.00656 -0.00579 -0.06222 + D17 0.04407 -0.00006 -0.00062 -0.00039 -0.00101 0.04306 + D18 -3.09312 0.00008 0.00171 0.00404 0.00574 -3.08737 + D19 -3.05921 -0.00015 -0.00168 0.00868 0.00701 -3.05221 + D20 0.08679 -0.00001 0.00065 0.01310 0.01376 0.10054 + D21 -2.79258 -0.00013 0.00122 0.00107 0.00229 -2.79029 + D22 0.32384 0.00015 0.00226 0.00248 0.00474 0.32858 + D23 0.30980 -0.00003 0.00231 -0.00820 -0.00589 0.30391 + D24 -2.85697 0.00025 0.00335 -0.00679 -0.00344 -2.86041 + D25 -0.03188 0.00007 0.00077 0.00028 0.00106 -0.03082 + D26 3.11646 0.00006 0.00118 0.00016 0.00134 3.11780 + D27 3.10550 -0.00006 -0.00147 -0.00395 -0.00542 3.10008 + D28 -0.02935 -0.00008 -0.00106 -0.00407 -0.00513 -0.03448 + D29 2.60519 -0.00048 -0.00195 -0.01591 -0.01786 2.58733 + D30 -0.53224 -0.00035 0.00025 -0.01174 -0.01148 -0.54372 + D31 -0.51051 0.00067 -0.00123 0.01363 0.01240 -0.49811 + D32 -3.07583 0.00085 0.00307 -0.00895 -0.00588 -3.08171 + D33 0.06737 0.00086 0.00020 0.00134 0.00154 0.06891 + D34 2.24414 0.00002 0.00160 0.00621 0.00781 2.25195 + D35 -0.87003 0.00001 0.00264 0.00189 0.00453 -0.86550 + D36 -0.89874 0.00002 0.00389 -0.00200 0.00189 -0.89685 + D37 2.27027 0.00000 0.00494 -0.00632 -0.00138 2.26889 + D38 -0.89050 0.00088 -0.00380 0.00771 0.00392 -0.88658 + D39 2.25266 0.00089 -0.00659 0.01773 0.01113 2.26380 + D40 -3.09474 -0.00002 0.00078 -0.00524 -0.00446 -3.09920 + D41 0.03428 0.00000 0.00130 -0.00327 -0.00197 0.03230 + D42 0.01992 -0.00001 -0.00024 -0.00101 -0.00125 0.01867 + D43 -3.13425 0.00002 0.00027 0.00097 0.00124 -3.13301 + D44 3.10134 0.00002 -0.00088 0.00459 0.00371 3.10505 + D45 -0.04777 0.00001 -0.00087 0.00413 0.00327 -0.04450 + D46 -0.01353 0.00000 0.00014 0.00039 0.00053 -0.01300 + D47 3.12055 -0.00000 0.00015 -0.00007 0.00009 3.12063 + D48 -0.01408 0.00001 0.00020 0.00050 0.00070 -0.01338 + D49 3.12676 0.00001 0.00029 0.00113 0.00142 3.12818 + D50 3.14010 -0.00002 -0.00031 -0.00148 -0.00179 3.13832 + D51 -0.00224 -0.00001 -0.00022 -0.00084 -0.00106 -0.00331 + D52 0.00126 0.00001 -0.00000 0.00074 0.00074 0.00200 + D53 3.13567 -0.00000 0.00010 -0.00038 -0.00029 3.13538 + D54 -3.13276 0.00001 -0.00002 0.00120 0.00118 -3.13158 + D55 0.00166 0.00000 0.00008 0.00008 0.00016 0.00181 + D56 0.00144 0.00000 -0.00006 0.00065 0.00059 0.00202 + D57 -3.13364 0.00000 0.00006 0.00063 0.00069 -3.13296 + D58 -3.13940 -0.00000 -0.00015 0.00002 -0.00014 -3.13954 + D59 0.00871 -0.00000 -0.00004 -0.00001 -0.00004 0.00867 + D60 0.00493 -0.00001 -0.00004 -0.00126 -0.00130 0.00363 + D61 3.14000 -0.00001 -0.00016 -0.00124 -0.00140 3.13860 + D62 -3.12945 -0.00000 -0.00014 -0.00013 -0.00027 -3.12972 + D63 0.00562 -0.00000 -0.00026 -0.00011 -0.00037 0.00526 + D64 -0.02114 -0.00001 -0.00098 0.00159 0.00061 -0.02053 + D65 -3.11454 -0.00019 -0.00207 0.00910 0.00703 -3.10751 + D66 -3.13987 0.00005 -0.00044 -0.00030 -0.00074 -3.14061 + D67 0.04992 -0.00013 -0.00153 0.00720 0.00567 0.05559 + D68 0.01808 -0.00002 0.00036 0.00070 0.00106 0.01914 + D69 -3.12351 0.00003 0.00061 -0.00144 -0.00083 -3.12434 + D70 3.13687 -0.00008 -0.00019 0.00258 0.00240 3.13927 + D71 -0.00471 -0.00002 0.00007 0.00043 0.00050 -0.00421 + D72 0.00366 0.00000 0.00022 -0.00210 -0.00188 0.00178 + D73 3.12027 -0.00007 -0.00070 0.00253 0.00184 3.12211 + D74 3.09935 0.00018 0.00116 -0.00917 -0.00801 3.09134 + D75 -0.06723 0.00011 0.00025 -0.00453 -0.00429 -0.07152 + D76 -0.61192 -0.00003 -0.00925 0.01979 0.01055 -0.60137 + D77 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8.194098 7.588190 8.110871 7.234635 + 38 S 2.907654 5.028315 4.163847 5.281358 5.137224 + 39 C 7.098016 10.343916 9.498981 10.323229 9.391000 + 40 H 7.816056 11.083470 10.179708 11.079618 10.137727 + 41 H 7.159273 10.584402 9.939104 10.430019 9.312296 + 42 H 7.596592 10.612789 9.645734 10.683451 9.892189 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482186 0.000000 + 28 C 7.527996 7.571328 0.000000 + 29 C 7.373033 7.583911 1.395083 0.000000 + 30 C 8.601139 8.844647 2.406203 1.392212 0.000000 + 31 C 9.781357 9.926677 2.774076 2.411563 1.391066 + 32 C 9.917804 9.942017 2.429023 2.812020 2.426420 + 33 C 8.852753 8.818797 1.386961 2.408557 2.770235 + 34 H 6.759922 6.743862 1.084831 2.154570 3.392063 + 35 H 8.753163 9.104529 3.393215 2.153131 1.084932 + 36 H 10.723094 10.897857 3.859647 3.389111 2.140819 + 37 H 9.170090 9.034416 2.137847 3.387869 3.856288 + 38 S 5.942738 6.322370 2.792338 1.780702 2.725855 + 39 C 11.324838 11.289077 3.804424 4.316505 3.812076 + 40 H 12.063076 12.055042 4.582902 4.828008 4.026651 + 41 H 11.596273 11.341620 4.131371 4.828522 4.486364 + 42 H 11.550964 11.664345 4.170534 4.799587 4.407199 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393496 0.000000 + 33 C 2.392048 1.398249 0.000000 + 34 H 3.858876 3.407505 2.145202 0.000000 + 35 H 2.146210 3.402854 3.854864 4.294367 0.000000 + 36 H 1.085647 2.148603 3.381002 4.944463 2.456295 + 37 H 3.379447 2.151275 1.086105 2.457117 4.940876 + 38 S 4.031555 4.591028 4.072342 2.954550 2.845317 + 39 C 2.530180 1.504804 2.520987 4.665650 4.674695 + 40 H 2.638033 2.155588 3.426317 5.534995 4.697962 + 41 H 3.291768 2.156728 2.801005 4.861453 5.394369 + 42 H 3.209619 2.152082 2.873208 4.928666 5.278273 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283702 0.000000 + 38 S 4.865795 4.929824 0.000000 + 39 C 2.739088 2.718791 6.095760 0.000000 + 40 H 2.391679 3.774563 6.566699 1.092047 0.000000 + 41 H 3.561524 2.698880 6.578912 1.093826 1.771734 + 42 H 3.433495 2.847643 6.560055 1.094603 1.767985 + 41 42 + 41 H 0.000000 + 42 H 1.762326 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.773799 -1.511515 2.954330 + 2 6 0 -3.095544 -1.088425 2.865858 + 3 6 0 -3.652885 -0.808623 1.624582 + 4 6 0 -2.912106 -0.934765 0.448724 + 5 6 0 -1.581242 -1.324498 0.573332 + 6 6 0 -1.007467 -1.630740 1.800656 + 7 1 0 -1.333054 -1.747431 3.916733 + 8 1 0 -3.695631 -0.988023 3.763805 + 9 1 0 -4.685409 -0.489502 1.539200 + 10 1 0 0.024594 -1.952168 1.863666 + 11 53 0 -0.300849 -1.461185 -1.147517 + 12 6 0 -3.593510 -0.703180 -0.905061 + 13 8 0 -2.999146 -1.206373 -1.890856 + 14 8 0 -4.663828 -0.072771 -0.899592 + 15 6 0 1.765182 -1.025683 -0.814084 + 16 6 0 2.245896 -0.201201 0.128130 + 17 6 0 3.730898 0.004161 0.112722 + 18 6 0 4.282219 1.290200 0.118955 + 19 6 0 4.595108 -1.093168 0.062611 + 20 6 0 5.657852 1.472136 0.053965 + 21 1 0 3.627300 2.153823 0.165645 + 22 6 0 5.973365 -0.910952 0.004298 + 23 1 0 4.180167 -2.095053 0.077116 + 24 6 0 6.509904 0.371798 -0.002452 + 25 1 0 6.066369 2.477158 0.047305 + 26 1 0 6.628138 -1.775371 -0.028178 + 27 1 0 7.584222 0.515233 -0.045083 + 28 6 0 0.204827 2.103283 -0.634678 + 29 6 0 0.112809 1.605619 0.665368 + 30 6 0 -1.036683 1.852090 1.411138 + 31 6 0 -2.081711 2.586363 0.859937 + 32 6 0 -2.015760 3.069390 -0.445500 + 33 6 0 -0.853503 2.814801 -1.179969 + 34 1 0 1.094547 1.917704 -1.226975 + 35 1 0 -1.130433 1.456317 2.416948 + 36 1 0 -2.973435 2.763308 1.453359 + 37 1 0 -0.774471 3.182441 -2.198899 + 38 16 0 1.445843 0.727147 1.454169 + 39 6 0 -3.160719 3.824208 -1.064977 + 40 1 0 -3.945618 4.022997 -0.332186 + 41 1 0 -2.826719 4.780258 -1.478337 + 42 1 0 -3.604030 3.252099 -1.886150 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2616123 0.1131586 0.1021205 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.8373478711 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.8003401477 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.7949643171 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.09D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.56D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999880 0.015400 -0.000061 -0.001824 Ang= 1.78 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38836812. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3590. + Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1909 50. + Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3590. + Iteration 1 A^-1*A deviation from orthogonality is 4.61D-15 for 3089 2626. + Error on total polarization charges = 0.06462 + SCF Done: E(RwB97XD) = -8316.25175062 A.U. after 15 cycles + NFock= 15 Conv=0.35D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000112946 -0.000027550 0.000030368 + 2 6 0.000025714 -0.000029711 -0.000032773 + 3 6 0.000030157 0.000005222 -0.000015847 + 4 6 -0.000237864 -0.000640432 -0.000203424 + 5 6 0.000257185 0.000282669 -0.000002226 + 6 6 -0.000045558 0.000216910 -0.000172254 + 7 1 -0.000010715 0.000012115 0.000017212 + 8 1 0.000009877 0.000011253 0.000022192 + 9 1 0.000030984 -0.000003448 -0.000019793 + 10 1 0.000075812 0.000015530 -0.000119505 + 11 53 -0.000071268 -0.000088532 0.000738853 + 12 6 0.000251967 0.000440911 0.000120752 + 13 8 0.000252546 -0.000210569 -0.000122402 + 14 8 -0.000412274 0.000086133 0.000102428 + 15 6 -0.000022035 -0.000141363 -0.000748917 + 16 6 0.000025327 -0.000264127 -0.000106374 + 17 6 -0.000114391 0.000130156 0.000055610 + 18 6 0.000145116 -0.000022083 0.000054756 + 19 6 0.000020319 0.000048246 -0.000031737 + 20 6 -0.000016594 0.000047782 0.000023106 + 21 1 0.000017932 0.000005368 -0.000027883 + 22 6 0.000042461 -0.000008242 0.000015005 + 23 1 -0.000033871 0.000022401 0.000033681 + 24 6 0.000035524 -0.000010219 -0.000031504 + 25 1 0.000016096 0.000017615 -0.000006432 + 26 1 0.000020545 -0.000006984 -0.000012613 + 27 1 0.000011850 -0.000000132 -0.000008507 + 28 6 -0.000062607 -0.000108265 0.000018536 + 29 6 0.000128118 0.000194839 -0.000216657 + 30 6 0.000050761 0.000325279 0.000066710 + 31 6 -0.000053940 0.000033378 0.000004802 + 32 6 -0.000025776 0.000070226 -0.000431550 + 33 6 -0.000087113 0.000068715 0.000095257 + 34 1 -0.000096210 0.000013889 0.000022716 + 35 1 -0.000021072 -0.000054730 -0.000045579 + 36 1 -0.000077115 -0.000007282 -0.000021469 + 37 1 -0.000021200 -0.000037712 -0.000032028 + 38 16 -0.000003735 -0.000213378 0.000668848 + 39 6 -0.000086436 -0.000272129 0.000204138 + 40 1 -0.000080316 0.000071347 0.000024412 + 41 1 0.000150500 0.000071627 0.000070066 + 42 1 0.000094245 -0.000044721 0.000020023 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000748917 RMS 0.000173622 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001064006 RMS 0.000139999 + Search for a local minimum. + Step number 32 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + DE= 5.84D-06 DEPred=-9.34D-06 R=-6.25D-01 + Trust test=-6.25D-01 RLast= 7.35D-02 DXMaxT set to 5.00D-02 + ITU= -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 + ITU= 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00023 0.00455 0.00638 0.00802 0.01015 + Eigenvalues --- 0.01602 0.01704 0.01753 0.01773 0.01781 + Eigenvalues --- 0.01825 0.01837 0.01883 0.01997 0.02109 + Eigenvalues --- 0.02233 0.02312 0.02328 0.02390 0.02415 + Eigenvalues --- 0.02506 0.02549 0.02615 0.02688 0.02721 + Eigenvalues --- 0.02750 0.02823 0.02888 0.02908 0.02945 + Eigenvalues --- 0.02957 0.03375 0.04691 0.05596 0.05957 + Eigenvalues --- 0.06605 0.08630 0.10547 0.10696 0.11126 + Eigenvalues --- 0.11168 0.11191 0.11396 0.11590 0.11818 + Eigenvalues --- 0.12130 0.12207 0.12231 0.12241 0.12461 + Eigenvalues --- 0.12503 0.12653 0.12853 0.13305 0.14073 + Eigenvalues --- 0.14887 0.17054 0.17168 0.18414 0.18727 + Eigenvalues --- 0.18760 0.19105 0.19249 0.19410 0.19502 + Eigenvalues --- 0.19559 0.19661 0.20198 0.20601 0.21749 + Eigenvalues --- 0.22605 0.23693 0.24678 0.25915 0.26978 + Eigenvalues --- 0.28549 0.28931 0.30839 0.31415 0.32938 + Eigenvalues --- 0.33259 0.33495 0.34294 0.34699 0.35303 + Eigenvalues --- 0.35890 0.36038 0.36112 0.36143 0.36159 + Eigenvalues --- 0.36229 0.36257 0.36272 0.36315 0.36364 + Eigenvalues --- 0.36500 0.36657 0.37397 0.39978 0.41910 + Eigenvalues --- 0.42286 0.42555 0.42639 0.42851 0.44970 + Eigenvalues --- 0.47439 0.47675 0.47793 0.47867 0.48028 + Eigenvalues --- 0.48844 0.51640 0.51746 0.51769 0.55256 + Eigenvalues --- 0.57061 0.71065 0.79787 1.44773 4.14942 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 + RFO step: Lambda=-2.07267690D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + RFO-DIIS uses 6 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.36740 0.00000 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.63260 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.02837257 RMS(Int)= 0.00013506 + Iteration 2 RMS(Cart)= 0.00032588 RMS(Int)= 0.00000095 + Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000095 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62790 0.00001 -0.00015 0.00000 -0.00015 2.62775 + R2 2.62695 0.00011 0.00022 0.00000 0.00022 2.62717 + R3 2.04940 -0.00000 0.00001 0.00000 0.00001 2.04941 + R4 2.62508 0.00002 0.00003 0.00000 0.00003 2.62511 + R5 2.04972 0.00001 0.00002 0.00000 0.00002 2.04973 + R6 2.63704 -0.00009 -0.00006 0.00000 -0.00006 2.63697 + R7 2.04862 -0.00003 -0.00002 0.00000 -0.00002 2.04860 + R8 2.63115 -0.00003 0.00049 0.00000 0.00049 2.63163 + R9 2.89731 0.00002 0.00036 0.00000 0.00036 2.89768 + R10 2.62483 -0.00034 -0.00035 0.00000 -0.00035 2.62449 + R11 4.06155 -0.00043 -0.00082 0.00000 -0.00082 4.06074 + R12 2.04618 0.00008 0.00007 0.00000 0.00007 2.04625 + R13 4.03947 -0.00011 0.00300 0.00000 0.00300 4.04248 + R14 2.37404 0.00022 0.00016 0.00000 0.00016 2.37420 + R15 2.34739 0.00043 0.00055 0.00000 0.00055 2.34794 + R16 2.53436 0.00038 0.00038 0.00000 0.00038 2.53474 + R17 2.83310 0.00019 -0.00008 0.00000 -0.00008 2.83303 + R18 3.41214 0.00051 0.00228 0.00000 0.00228 3.41442 + R19 2.64419 0.00011 0.00017 0.00000 0.00017 2.64436 + R20 2.64123 0.00001 0.00005 0.00000 0.00005 2.64128 + R21 2.62508 0.00005 -0.00001 0.00000 -0.00001 2.62507 + R22 2.05011 -0.00002 -0.00002 0.00000 -0.00002 2.05009 + R23 2.62950 0.00006 0.00009 0.00000 0.00009 2.62959 + R24 2.04943 -0.00002 -0.00002 0.00000 -0.00002 2.04940 + R25 2.63203 0.00004 0.00006 0.00000 0.00006 2.63209 + R26 2.05016 0.00002 0.00004 0.00000 0.00004 2.05020 + R27 2.62758 -0.00001 0.00004 0.00000 0.00004 2.62762 + R28 2.05016 0.00002 0.00003 0.00000 0.00003 2.05019 + R29 2.04976 0.00001 0.00001 0.00000 0.00001 2.04978 + R30 2.63633 0.00002 0.00045 0.00000 0.00045 2.63678 + R31 2.62098 0.00013 -0.00056 0.00000 -0.00056 2.62042 + R32 2.05003 -0.00009 -0.00014 0.00000 -0.00014 2.04989 + R33 2.63090 0.00005 -0.00060 0.00000 -0.00061 2.63029 + R34 3.36504 0.00036 0.00134 0.00000 0.00134 3.36638 + R35 2.62873 -0.00000 0.00042 0.00000 0.00042 2.62916 + R36 2.05022 0.00001 0.00007 0.00000 0.00007 2.05029 + R37 2.63333 -0.00013 -0.00070 0.00000 -0.00070 2.63263 + R38 2.05158 0.00005 0.00001 0.00000 0.00001 2.05159 + R39 2.64231 -0.00009 0.00031 0.00000 0.00031 2.64262 + R40 2.84367 -0.00021 -0.00044 0.00000 -0.00044 2.84323 + R41 2.05244 -0.00000 0.00004 0.00000 0.00004 2.05248 + R42 2.06367 0.00006 -0.00003 0.00000 -0.00003 2.06364 + R43 2.06703 0.00010 0.00015 0.00000 0.00015 2.06718 + R44 2.06850 -0.00005 0.00009 0.00000 0.00009 2.06860 + A1 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 + A2 2.10472 -0.00002 -0.00011 0.00000 -0.00011 2.10461 + A3 2.08723 0.00002 0.00011 0.00000 0.00011 2.08733 + A4 2.09379 0.00000 -0.00017 0.00000 -0.00017 2.09361 + A5 2.09594 -0.00001 0.00005 0.00000 0.00005 2.09599 + A6 2.09339 0.00001 0.00014 0.00000 0.00014 2.09352 + A7 2.11970 -0.00007 0.00023 0.00000 0.00023 2.11993 + A8 2.10808 0.00005 0.00001 0.00000 0.00001 2.10809 + A9 2.05539 0.00002 -0.00024 0.00000 -0.00024 2.05515 + A10 2.04575 0.00000 -0.00006 0.00000 -0.00006 2.04569 + A11 2.08800 0.00030 0.00010 0.00000 0.00011 2.08811 + A12 2.14851 -0.00030 0.00018 0.00000 0.00018 2.14869 + A13 2.13606 0.00015 -0.00025 0.00000 -0.00025 2.13581 + A14 2.11247 -0.00013 0.00005 0.00000 0.00005 2.11252 + A15 2.03461 -0.00001 0.00022 0.00000 0.00022 2.03482 + A16 2.07908 -0.00009 0.00026 0.00000 0.00026 2.07934 + A17 2.09741 0.00016 0.00030 0.00000 0.00030 2.09771 + A18 2.10668 -0.00007 -0.00056 0.00000 -0.00056 2.10611 + A19 2.02410 0.00106 0.00457 0.00000 0.00457 2.02867 + A20 2.00656 -0.00039 -0.00087 0.00000 -0.00087 2.00568 + A21 2.04397 0.00017 0.00036 0.00000 0.00036 2.04432 + A22 2.23240 0.00021 0.00051 0.00000 0.00051 2.23290 + A23 2.19109 -0.00011 -0.00302 0.00000 -0.00302 2.18807 + A24 2.01754 -0.00013 -0.00037 0.00000 -0.00037 2.01718 + A25 2.30933 0.00024 -0.00209 0.00000 -0.00209 2.30725 + A26 1.95628 -0.00010 0.00248 0.00000 0.00248 1.95876 + A27 2.11312 0.00027 0.00005 0.00000 0.00005 2.11317 + A28 2.10050 -0.00014 0.00019 0.00000 0.00019 2.10069 + A29 2.06931 -0.00013 -0.00030 0.00000 -0.00030 2.06901 + A30 2.10639 0.00006 0.00018 0.00000 0.00018 2.10656 + A31 2.08747 -0.00002 -0.00008 0.00000 -0.00008 2.08739 + A32 2.08929 -0.00004 -0.00011 0.00000 -0.00011 2.08918 + A33 2.10730 0.00009 0.00020 0.00000 0.00020 2.10750 + A34 2.08087 -0.00009 -0.00023 0.00000 -0.00023 2.08064 + A35 2.09498 -0.00000 0.00004 0.00000 0.00004 2.09502 + A36 2.09929 0.00000 0.00002 0.00000 0.00002 2.09931 + A37 2.08806 0.00001 -0.00001 0.00000 -0.00001 2.08805 + A38 2.09583 -0.00002 -0.00001 0.00000 -0.00001 2.09582 + A39 2.09812 -0.00000 -0.00002 0.00000 -0.00002 2.09810 + A40 2.08831 0.00001 0.00010 0.00000 0.00010 2.08841 + A41 2.09673 -0.00001 -0.00008 0.00000 -0.00008 2.09665 + A42 2.08583 -0.00002 -0.00008 0.00000 -0.00008 2.08575 + A43 2.09789 0.00002 0.00004 0.00000 0.00004 2.09793 + A44 2.09945 0.00000 0.00004 0.00000 0.00004 2.09948 + A45 2.09329 0.00006 0.00010 0.00000 0.00010 2.09340 + A46 2.09654 0.00002 0.00022 0.00000 0.00022 2.09677 + A47 2.09315 -0.00008 -0.00036 0.00000 -0.00035 2.09280 + A48 2.08345 -0.00021 -0.00015 0.00000 -0.00014 2.08330 + A49 2.14052 0.00036 -0.00154 0.00000 -0.00154 2.13899 + A50 2.05798 -0.00016 0.00190 0.00000 0.00190 2.05988 + A51 2.09608 0.00015 0.00021 0.00000 0.00021 2.09629 + A52 2.09829 -0.00008 -0.00041 0.00000 -0.00040 2.09789 + A53 2.08861 -0.00007 0.00013 0.00000 0.00013 2.08874 + A54 2.11603 -0.00001 -0.00033 0.00000 -0.00033 2.11570 + A55 2.07887 0.00005 0.00026 0.00000 0.00026 2.07913 + A56 2.08799 -0.00004 0.00001 0.00000 0.00001 2.08800 + A57 2.05817 -0.00001 0.00036 0.00000 0.00036 2.05854 + A58 2.12176 -0.00021 0.00027 0.00000 0.00027 2.12204 + A59 2.10313 0.00022 -0.00065 0.00000 -0.00065 2.10248 + A60 2.11901 0.00002 -0.00024 0.00000 -0.00024 2.11876 + A61 2.07941 -0.00001 0.00031 0.00000 0.00031 2.07972 + A62 2.08477 -0.00001 -0.00007 0.00000 -0.00007 2.08470 + A63 1.83384 -0.00015 -0.00590 0.00000 -0.00590 1.82794 + A64 1.94114 0.00019 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15 C 2.139186 5.374734 4.890049 6.506164 0.000000 + 16 C 3.113991 5.957444 5.711268 6.993806 1.341329 + 17 C 4.471102 7.433912 7.126261 8.461911 2.404764 + 18 C 5.490191 8.191364 7.952558 9.110161 3.544280 + 19 C 5.060148 8.261699 7.845269 9.371903 2.963346 + 20 C 6.746098 9.554188 9.264039 10.482995 4.704148 + 21 H 5.491849 7.840541 7.704229 8.653213 3.811673 + 22 C 6.405006 9.617980 9.176282 10.714572 4.287616 + 23 H 4.695248 7.966929 7.503240 9.133796 2.788375 + 24 C 7.144641 10.204097 9.820085 11.222652 5.010719 + 25 H 7.576491 10.215113 9.968934 11.070848 5.611464 + 26 H 7.029766 10.321645 9.824690 11.459764 4.981967 + 27 H 8.202305 11.279864 10.876999 12.295427 6.066525 + 28 C 3.653394 4.776376 4.807344 5.387338 3.503939 + 29 C 3.577829 4.650933 4.911074 5.311307 3.434957 + 30 C 4.213350 4.265563 4.871771 4.687084 4.572218 + 31 C 4.816258 3.997205 4.728561 4.076222 5.513333 + 32 C 4.872129 4.124285 4.604683 4.152506 5.567583 + 33 C 4.316695 4.515209 4.639984 4.843831 4.656244 + 34 H 3.699939 5.445113 5.249634 6.166362 3.067297 + 35 H 4.629415 4.609799 5.338215 5.027533 4.974254 + 36 H 5.581899 4.176277 5.118981 3.990034 6.449053 + 37 H 4.803718 5.040333 4.979866 5.313593 5.105169 + 38 S 3.816173 5.746972 5.886681 6.598109 2.884343 + 39 C 5.982422 4.555961 5.077991 4.197824 6.894895 + 40 H 6.598877 4.754036 5.495001 4.182795 7.613837 + 41 H 6.722364 5.580161 5.992745 5.246524 7.415800 + 42 H 5.771938 4.093404 4.481203 3.667337 6.917889 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499172 0.000000 + 18 C 2.524151 1.399334 0.000000 + 19 C 2.513825 1.397705 2.404360 0.000000 + 20 C 3.800978 2.423321 1.389127 2.776683 0.000000 + 21 H 2.730610 2.152831 1.084860 3.389622 2.144754 + 22 C 3.796612 2.424628 2.778127 1.391518 2.404386 + 23 H 2.707573 2.146919 3.386897 1.084498 3.861143 + 24 C 4.304473 2.805874 2.412667 2.411851 1.392844 + 25 H 4.666506 3.402295 2.144114 3.861578 1.084917 + 26 H 4.659227 3.403240 3.862974 2.146475 3.390345 + 27 H 5.389120 3.890568 3.395742 3.396152 2.153285 + 28 C 3.167953 4.151689 4.192247 5.458606 5.494571 + 29 C 2.841696 3.986244 4.203067 5.260868 5.566339 + 30 C 4.069631 5.270064 5.497944 6.493929 6.839204 + 31 C 5.188227 6.393984 6.526438 7.656421 7.851190 + 32 C 5.391273 6.519345 6.545857 7.811595 7.827504 + 33 C 4.510345 5.508638 5.478548 6.798322 6.721135 + 34 H 2.768743 3.497661 3.468826 4.773095 4.705718 + 35 H 4.393009 5.573029 5.889098 6.698533 7.200005 + 36 H 6.134420 7.364932 7.518096 8.600829 8.836553 + 37 H 5.091126 5.952357 5.833209 7.200457 6.973192 + 38 S 1.806834 2.749845 3.187833 3.900054 4.505222 + 39 C 6.831813 7.946502 7.925572 9.230830 9.164642 + 40 H 7.497102 8.660549 8.663205 9.947612 9.922833 + 41 H 7.279217 8.248833 8.054522 9.569519 9.203796 + 42 H 7.064706 8.236857 8.334207 9.449524 9.585865 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862971 0.000000 + 23 H 4.285474 2.150159 0.000000 + 24 C 3.393107 1.390477 3.394071 0.000000 + 25 H 2.463141 3.389679 4.946040 2.152189 0.000000 + 26 H 4.947817 1.084913 2.471178 2.150558 4.290154 + 27 H 4.287952 2.152094 4.291496 1.084695 2.482326 + 28 C 3.477216 6.515501 5.817698 6.535620 5.869553 + 29 C 3.574844 6.404500 5.528133 6.538034 6.032760 + 30 C 4.830738 7.664012 6.673308 7.818547 7.258042 + 31 C 5.756242 8.814743 7.849424 8.905495 8.179541 + 32 C 5.725868 8.915852 8.069951 8.927824 8.089494 + 33 C 4.688759 7.837719 7.130226 7.809035 6.989361 + 34 H 2.844863 5.739049 5.219881 5.715796 5.100085 + 35 H 5.314501 7.876182 6.803431 8.100436 7.660079 + 36 H 6.747640 9.775791 8.748086 9.885946 9.152327 + 37 H 5.057319 8.155538 7.572439 8.060278 7.172458 + 38 S 2.907750 5.034816 4.169112 5.287590 5.141090 + 39 C 7.073211 10.317417 9.481456 10.292584 9.357548 + 40 H 7.798180 11.064608 10.165935 11.058425 10.114946 + 41 H 7.135893 10.558344 9.923711 10.398872 9.277524 + 42 H 7.562432 10.573669 9.618326 10.639398 9.845971 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482179 0.000000 + 28 C 7.505932 7.535215 0.000000 + 29 C 7.366929 7.572404 1.395324 0.000000 + 30 C 8.600997 8.845059 2.406032 1.391892 0.000000 + 31 C 9.773684 9.918275 2.774067 2.411626 1.391289 + 32 C 9.897270 9.914684 2.428742 2.811760 2.426072 + 33 C 8.824933 8.777226 1.386664 2.408581 2.770136 + 34 H 6.730135 6.692455 1.084757 2.154861 3.391894 + 35 H 8.763161 9.120604 3.392987 2.152628 1.084969 + 36 H 10.719475 10.897337 3.859641 3.389190 2.141185 + 37 H 9.132913 8.977978 2.137792 3.388053 3.856210 + 38 S 5.949904 6.329099 2.792034 1.781413 2.727754 + 39 C 11.298349 11.255725 3.803609 4.315959 3.811733 + 40 H 12.044305 12.032335 4.582825 4.828670 4.027877 + 41 H 11.569982 11.306931 4.128563 4.828179 4.487686 + 42 H 11.511383 11.616562 4.169887 4.796998 4.403581 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393127 0.000000 + 33 C 2.392136 1.398414 0.000000 + 34 H 3.858791 3.407103 2.144658 0.000000 + 35 H 2.146520 3.402564 3.854758 4.294135 0.000000 + 36 H 1.085653 2.148284 3.381074 4.944379 2.456915 + 37 H 3.379414 2.151398 1.086126 2.456757 4.940780 + 38 S 4.033508 4.591760 4.072313 2.953371 2.847513 + 39 C 2.529850 1.504572 2.520459 4.664559 4.674522 + 40 H 2.639096 2.155927 3.426153 5.534514 4.699718 + 41 H 3.293433 2.156155 2.797162 4.857530 5.397107 + 42 H 3.206183 2.151276 2.874407 4.928405 5.273461 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283588 0.000000 + 38 S 4.868212 4.929534 0.000000 + 39 C 2.738914 2.717992 6.096213 0.000000 + 40 H 2.393237 3.773595 6.569066 1.092033 0.000000 + 41 H 3.565028 2.692236 6.580723 1.093903 1.772105 + 42 H 3.428799 2.851055 6.556511 1.094653 1.768017 + 41 42 + 41 H 0.000000 + 42 H 1.762582 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.792697 -1.625215 2.908820 + 2 6 0 -3.114599 -1.200083 2.834945 + 3 6 0 -3.669466 -0.870367 1.604848 + 4 6 0 -2.926524 -0.948611 0.426236 + 5 6 0 -1.595389 -1.342340 0.537563 + 6 6 0 -1.024061 -1.697306 1.752635 + 7 1 0 -1.353599 -1.899201 3.861849 + 8 1 0 -3.716429 -1.136202 3.735073 + 9 1 0 -4.701602 -0.547303 1.530430 + 10 1 0 0.008253 -2.020071 1.804298 + 11 53 0 -0.312845 -1.412232 -1.185152 + 12 6 0 -3.603710 -0.655457 -0.917917 + 13 8 0 -3.008187 -1.118276 -1.922716 + 14 8 0 -4.671973 -0.021689 -0.887877 + 15 6 0 1.758908 -1.007351 -0.838701 + 16 6 0 2.244203 -0.219426 0.132291 + 17 6 0 3.729683 -0.017633 0.120150 + 18 6 0 4.284650 1.266041 0.168394 + 19 6 0 4.590906 -1.114549 0.027159 + 20 6 0 5.660356 1.446830 0.101888 + 21 1 0 3.632313 2.129178 0.248217 + 22 6 0 5.969360 -0.933841 -0.032268 + 23 1 0 4.173322 -2.115260 0.008751 + 24 6 0 6.509250 0.347080 0.002172 + 25 1 0 6.071424 2.450525 0.127643 + 26 1 0 6.621718 -1.798167 -0.098647 + 27 1 0 7.583671 0.489330 -0.041956 + 28 6 0 0.250456 2.143001 -0.560410 + 29 6 0 0.129552 1.587573 0.713878 + 30 6 0 -1.036699 1.800209 1.443266 + 31 6 0 -2.070769 2.556831 0.901134 + 32 6 0 -1.976297 3.095800 -0.380034 + 33 6 0 -0.796454 2.876401 -1.097944 + 34 1 0 1.153469 1.984450 -1.140174 + 35 1 0 -1.153221 1.358264 2.427271 + 36 1 0 -2.976766 2.705428 1.480557 + 37 1 0 -0.695373 3.288459 -2.097774 + 38 16 0 1.444822 0.668519 1.487722 + 39 6 0 -3.109177 3.872953 -0.993509 + 40 1 0 -3.909235 4.044338 -0.270273 + 41 1 0 -2.767109 4.843535 -1.364433 + 42 1 0 -3.534804 3.331182 -1.844152 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2615441 0.1130675 0.1021624 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.3112309577 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.2742746342 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.2689008020 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.58D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999876 -0.015512 0.000698 0.002612 Ang= -1.80 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38556675. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3578. + Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 3513 1699. + Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3578. + Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3582 3411. + Error on total polarization charges = 0.06468 + SCF Done: E(RwB97XD) = -8316.25175925 A.U. after 15 cycles + NFock= 15 Conv=0.45D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000054012 -0.000022676 0.000011462 + 2 6 0.000030518 -0.000011677 -0.000013315 + 3 6 0.000025369 0.000002774 -0.000027840 + 4 6 -0.000101834 -0.000230568 -0.000054381 + 5 6 0.000093280 0.000169601 -0.000007580 + 6 6 0.000022096 0.000109153 -0.000055267 + 7 1 -0.000004665 0.000006617 0.000006063 + 8 1 0.000003894 0.000001963 0.000001197 + 9 1 0.000006720 -0.000002373 -0.000016943 + 10 1 0.000062807 0.000016698 -0.000058216 + 11 53 -0.000075841 -0.000040698 0.000241621 + 12 6 0.000097839 0.000207030 0.000096049 + 13 8 0.000070275 -0.000073963 -0.000032293 + 14 8 -0.000165399 0.000059970 -0.000036492 + 15 6 -0.000022181 -0.000089485 -0.000277055 + 16 6 0.000050127 -0.000096643 -0.000022446 + 17 6 -0.000041507 0.000043054 -0.000001847 + 18 6 0.000061239 -0.000018728 0.000032982 + 19 6 0.000010208 0.000015529 -0.000002896 + 20 6 -0.000013430 0.000016828 0.000021334 + 21 1 0.000004440 0.000010210 -0.000012632 + 22 6 0.000025990 0.000007344 0.000006908 + 23 1 -0.000018092 0.000011815 0.000013635 + 24 6 0.000015899 -0.000016954 -0.000015756 + 25 1 0.000008259 0.000001434 0.000000424 + 26 1 0.000009207 -0.000007382 0.000000621 + 27 1 0.000005742 -0.000003440 -0.000002060 + 28 6 0.000004432 -0.000088064 0.000097072 + 29 6 0.000128021 0.000119285 -0.000154308 + 30 6 -0.000075439 0.000177429 0.000051235 + 31 6 0.000004225 -0.000032990 0.000045050 + 32 6 0.000111960 0.000044827 -0.000365484 + 33 6 -0.000116064 0.000073714 0.000079528 + 34 1 -0.000026378 -0.000018668 -0.000009502 + 35 1 -0.000027516 -0.000025317 0.000001066 + 36 1 -0.000045866 -0.000008333 -0.000008149 + 37 1 -0.000000554 -0.000038651 -0.000009153 + 38 16 -0.000024364 -0.000145234 0.000224613 + 39 6 -0.000102476 -0.000183240 0.000118949 + 40 1 -0.000045790 0.000060141 0.000040286 + 41 1 0.000061084 0.000024492 0.000059347 + 42 1 0.000047775 -0.000024823 0.000034170 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000365484 RMS 0.000082581 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000547068 RMS 0.000095563 + Search for a local minimum. + Step number 33 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 + DE= -8.63D-06 DEPred=-5.09D-06 R= 1.70D+00 + TightC=F SS= 1.41D+00 RLast= 4.61D-02 DXNew= 8.4090D-02 1.3845D-01 + Trust test= 1.70D+00 RLast= 4.61D-02 DXMaxT set to 8.41D-02 + ITU= 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 + ITU= 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00022 0.00420 0.00670 0.00801 0.01245 + Eigenvalues --- 0.01570 0.01704 0.01755 0.01766 0.01792 + Eigenvalues --- 0.01814 0.01834 0.01885 0.02001 0.02100 + Eigenvalues --- 0.02223 0.02307 0.02329 0.02390 0.02418 + Eigenvalues --- 0.02510 0.02549 0.02617 0.02683 0.02719 + Eigenvalues --- 0.02732 0.02824 0.02889 0.02908 0.02935 + Eigenvalues --- 0.02958 0.03297 0.04692 0.05598 0.05892 + Eigenvalues --- 0.06228 0.08646 0.10543 0.10696 0.11140 + Eigenvalues --- 0.11163 0.11178 0.11388 0.11588 0.11823 + Eigenvalues --- 0.12124 0.12204 0.12232 0.12241 0.12463 + Eigenvalues --- 0.12520 0.12671 0.12858 0.13300 0.14108 + Eigenvalues --- 0.14810 0.16986 0.17166 0.18498 0.18722 + Eigenvalues --- 0.18748 0.19108 0.19225 0.19402 0.19495 + Eigenvalues --- 0.19574 0.19678 0.20239 0.20609 0.21352 + Eigenvalues --- 0.22513 0.23837 0.24702 0.25909 0.27590 + Eigenvalues --- 0.28563 0.29224 0.30492 0.31279 0.33008 + Eigenvalues --- 0.33235 0.33393 0.34316 0.34687 0.35723 + Eigenvalues --- 0.35995 0.36036 0.36113 0.36152 0.36212 + Eigenvalues --- 0.36251 0.36254 0.36272 0.36317 0.36440 + Eigenvalues --- 0.36519 0.37113 0.37876 0.39976 0.42051 + Eigenvalues --- 0.42349 0.42563 0.42682 0.42753 0.44412 + Eigenvalues --- 0.47504 0.47665 0.47791 0.47845 0.48030 + Eigenvalues --- 0.48915 0.51625 0.51737 0.51897 0.55127 + Eigenvalues --- 0.57028 0.70192 0.79660 1.42774 4.20984 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 + RFO step: Lambda=-1.27065752D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + RFO-DIIS uses 7 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.19295 0.00000 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.80705 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.01339366 RMS(Int)= 0.00002967 + Iteration 2 RMS(Cart)= 0.00006905 RMS(Int)= 0.00000009 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62775 0.00001 -0.00007 0.00000 -0.00007 2.62768 + R2 2.62717 0.00004 0.00010 0.00000 0.00010 2.62727 + R3 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 + R4 2.62511 0.00004 0.00001 0.00000 0.00001 2.62512 + R5 2.04973 0.00000 0.00001 0.00000 0.00001 2.04974 + R6 2.63697 -0.00005 -0.00003 0.00000 -0.00003 2.63694 + R7 2.04860 -0.00001 -0.00001 0.00000 -0.00001 2.04859 + R8 2.63163 -0.00000 0.00023 0.00000 0.00023 2.63186 + R9 2.89768 0.00005 0.00017 0.00000 0.00017 2.89785 + R10 2.62449 -0.00012 -0.00016 0.00000 -0.00016 2.62432 + R11 4.06074 -0.00024 -0.00038 0.00000 -0.00038 4.06035 + R12 2.04625 0.00007 0.00003 0.00000 0.00003 2.04628 + R13 4.04248 -0.00008 0.00141 0.00000 0.00141 4.04388 + R14 2.37420 0.00006 0.00007 0.00000 0.00007 2.37427 + R15 2.34794 0.00016 0.00026 0.00000 0.00026 2.34820 + R16 2.53474 0.00013 0.00018 0.00000 0.00018 2.53492 + R17 2.83303 0.00008 -0.00004 0.00000 -0.00004 2.83299 + R18 3.41442 0.00019 0.00107 0.00000 0.00107 3.41549 + R19 2.64436 0.00005 0.00008 0.00000 0.00008 2.64444 + R20 2.64128 0.00000 0.00002 0.00000 0.00002 2.64130 + R21 2.62507 0.00002 -0.00000 0.00000 -0.00000 2.62507 + R22 2.05009 0.00000 -0.00001 0.00000 -0.00001 2.05008 + R23 2.62959 0.00004 0.00004 0.00000 0.00004 2.62963 + R24 2.04940 -0.00001 -0.00001 0.00000 -0.00001 2.04939 + R25 2.63209 0.00002 0.00003 0.00000 0.00003 2.63212 + R26 2.05020 0.00001 0.00002 0.00000 0.00002 2.05021 + R27 2.62762 -0.00001 0.00002 0.00000 0.00002 2.62764 + R28 2.05019 0.00001 0.00001 0.00000 0.00001 2.05020 + R29 2.04978 0.00001 0.00001 0.00000 0.00001 2.04978 + R30 2.63678 -0.00005 0.00021 0.00000 0.00021 2.63699 + R31 2.62042 0.00015 -0.00026 0.00000 -0.00026 2.62015 + R32 2.04989 -0.00002 -0.00007 0.00000 -0.00007 2.04983 + R33 2.63029 0.00009 -0.00028 0.00000 -0.00028 2.63001 + R34 3.36638 0.00013 0.00063 0.00000 0.00063 3.36701 + R35 2.62916 -0.00012 0.00020 0.00000 0.00020 2.62935 + R36 2.05029 0.00002 0.00003 0.00000 0.00003 2.05033 + R37 2.63263 -0.00007 -0.00033 0.00000 -0.00033 2.63230 + R38 2.05159 0.00003 0.00001 0.00000 0.00001 2.05159 + R39 2.64262 -0.00006 0.00015 0.00000 0.00015 2.64276 + R40 2.84323 -0.00007 -0.00021 0.00000 -0.00021 2.84302 + R41 2.05248 -0.00002 0.00002 0.00000 0.00002 2.05250 + R42 2.06364 0.00005 -0.00001 0.00000 -0.00001 2.06363 + R43 2.06718 0.00003 0.00007 0.00000 0.00007 2.06725 + R44 2.06860 -0.00004 0.00004 0.00000 0.00004 2.06864 + A1 2.09123 -0.00001 0.00000 0.00000 0.00000 2.09123 + A2 2.10461 -0.00000 -0.00005 0.00000 -0.00005 2.10456 + A3 2.08733 0.00001 0.00005 0.00000 0.00005 2.08738 + A4 2.09361 0.00002 -0.00008 0.00000 -0.00008 2.09353 + A5 2.09599 -0.00002 0.00002 0.00000 0.00002 2.09601 + A6 2.09352 -0.00001 0.00006 0.00000 0.00006 2.09359 + A7 2.11993 -0.00003 0.00011 0.00000 0.00011 2.12004 + A8 2.10809 0.00003 0.00001 0.00000 0.00001 2.10810 + A9 2.05515 0.00000 -0.00011 0.00000 -0.00011 2.05504 + A10 2.04569 -0.00003 -0.00003 0.00000 -0.00003 2.04566 + A11 2.08811 0.00018 0.00005 0.00000 0.00005 2.08815 + A12 2.14869 -0.00015 0.00008 0.00000 0.00008 2.14877 + A13 2.13581 0.00011 -0.00012 0.00000 -0.00012 2.13569 + A14 2.11252 -0.00003 0.00002 0.00000 0.00002 2.11254 + A15 2.03482 -0.00008 0.00010 0.00000 0.00010 2.03493 + A16 2.07934 -0.00006 0.00012 0.00000 0.00012 2.07947 + A17 2.09771 0.00009 0.00014 0.00000 0.00014 2.09785 + A18 2.10611 -0.00003 -0.00026 0.00000 -0.00026 2.10585 + A19 2.02867 -0.00001 0.00214 0.00000 0.00214 2.03081 + A20 2.00568 -0.00019 -0.00041 0.00000 -0.00041 2.00527 + A21 2.04432 0.00018 0.00017 0.00000 0.00017 2.04449 + A22 2.23290 0.00001 0.00024 0.00000 0.00024 2.23314 + A23 2.18807 -0.00055 -0.00142 0.00000 -0.00142 2.18666 + A24 2.01718 0.00015 -0.00018 0.00000 -0.00018 2.01700 + A25 2.30725 -0.00016 -0.00098 0.00000 -0.00098 2.30626 + A26 1.95876 0.00001 0.00116 0.00000 0.00116 1.95992 + A27 2.11317 0.00007 0.00002 0.00000 0.00002 2.11319 + A28 2.10069 -0.00002 0.00009 0.00000 0.00009 2.10078 + A29 2.06901 -0.00005 -0.00014 0.00000 -0.00014 2.06887 + A30 2.10656 0.00003 0.00008 0.00000 0.00008 2.10665 + A31 2.08739 -0.00001 -0.00004 0.00000 -0.00004 2.08735 + A32 2.08918 -0.00002 -0.00005 0.00000 -0.00005 2.08913 + A33 2.10750 0.00004 0.00009 0.00000 0.00009 2.10760 + A34 2.08064 -0.00004 -0.00011 0.00000 -0.00011 2.08053 + A35 2.09502 0.00001 0.00002 0.00000 0.00002 2.09503 + A36 2.09931 0.00000 0.00001 0.00000 0.00001 2.09932 + A37 2.08805 0.00001 -0.00000 0.00000 -0.00000 2.08805 + A38 2.09582 -0.00001 -0.00000 0.00000 -0.00000 2.09582 + A39 2.09810 0.00000 -0.00001 0.00000 -0.00001 2.09809 + A40 2.08841 0.00000 0.00005 0.00000 0.00005 2.08846 + A41 2.09665 -0.00000 -0.00004 0.00000 -0.00004 2.09661 + A42 2.08575 -0.00001 -0.00004 0.00000 -0.00004 2.08571 + A43 2.09793 0.00001 0.00002 0.00000 0.00002 2.09795 + A44 2.09948 0.00000 0.00002 0.00000 0.00002 2.09950 + A45 2.09340 0.00000 0.00005 0.00000 0.00005 2.09345 + A46 2.09677 0.00000 0.00010 0.00000 0.00010 2.09687 + A47 2.09280 -0.00001 -0.00017 0.00000 -0.00017 2.09263 + A48 2.08330 -0.00009 -0.00007 0.00000 -0.00007 2.08323 + A49 2.13899 0.00031 -0.00072 0.00000 -0.00072 2.13826 + A50 2.05988 -0.00021 0.00089 0.00000 0.00089 2.06077 + A51 2.09629 0.00009 0.00010 0.00000 0.00010 2.09639 + A52 2.09789 -0.00002 -0.00019 0.00000 -0.00019 2.09770 + A53 2.08874 -0.00007 0.00006 0.00000 0.00006 2.08880 + A54 2.11570 -0.00000 -0.00015 0.00000 -0.00015 2.11555 + A55 2.07913 0.00003 0.00012 0.00000 0.00012 2.07925 + A56 2.08800 -0.00002 0.00001 0.00000 0.00001 2.08801 + A57 2.05854 0.00001 0.00017 0.00000 0.00017 2.05871 + A58 2.12204 -0.00028 0.00013 0.00000 0.00013 2.12217 + A59 2.10248 0.00027 -0.00030 0.00000 -0.00030 2.10218 + A60 2.11876 -0.00001 -0.00011 0.00000 -0.00011 2.11865 + A61 2.07972 -0.00001 0.00015 0.00000 0.00015 2.07987 + A62 2.08470 0.00002 -0.00003 0.00000 -0.00003 2.08467 + A63 1.82794 0.00007 -0.00277 0.00000 -0.00277 1.82517 + A64 1.94192 0.00010 0.00037 0.00000 0.00037 1.94229 + A65 1.94025 -0.00010 -0.00028 0.00000 -0.00028 1.93996 + A66 1.93262 -0.00005 -0.00042 0.00000 -0.00042 1.93220 + A67 1.89064 -0.00002 0.00023 0.00000 0.00023 1.89087 + A68 1.88332 0.00001 0.00000 0.00000 0.00000 1.88332 + A69 1.87257 0.00007 0.00011 0.00000 0.00011 1.87269 + D1 0.01872 -0.00001 -0.00032 0.00000 -0.00032 0.01840 + D2 -3.13486 0.00001 0.00009 0.00000 0.00009 -3.13478 + D3 -3.12573 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-0.89588 + D39 2.25007 0.00034 -0.00643 0.00000 -0.00643 2.24363 + D40 -3.09558 -0.00001 0.00169 0.00000 0.00169 -3.09389 + D41 0.03487 -0.00002 0.00120 0.00000 0.00120 0.03607 + D42 0.01922 0.00001 0.00026 0.00000 0.00026 0.01947 + D43 -3.13352 -0.00000 -0.00024 0.00000 -0.00024 -3.13376 + D44 3.10180 0.00001 -0.00152 0.00000 -0.00152 3.10028 + D45 -0.04745 0.00000 -0.00138 0.00000 -0.00138 -0.04883 + D46 -0.01319 -0.00000 -0.00009 0.00000 -0.00009 -0.01329 + D47 3.12074 -0.00001 0.00005 0.00000 0.00005 3.12078 + D48 -0.01361 -0.00001 -0.00011 0.00000 -0.00011 -0.01372 + D49 3.12758 -0.00001 -0.00028 0.00000 -0.00028 3.12730 + D50 3.13913 0.00001 0.00038 0.00000 0.00038 3.13952 + D51 -0.00286 0.00000 0.00021 0.00000 0.00021 -0.00265 + D52 0.00153 -0.00000 -0.00022 0.00000 -0.00022 0.00131 + D53 3.13566 -0.00000 0.00013 0.00000 0.00013 3.13579 + D54 -3.13234 0.00000 -0.00036 0.00000 -0.00036 -3.13270 + D55 0.00180 0.00000 -0.00001 0.00000 -0.00001 0.00179 + D56 0.00159 -0.00000 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2.23473 + D92 -1.97236 -0.00003 0.00343 0.00000 0.00343 -1.96892 + D93 -3.03696 0.00004 0.00310 0.00000 0.00310 -3.03386 + D94 -0.92808 0.00001 0.00345 0.00000 0.00345 -0.92463 + D95 1.15177 -0.00000 0.00313 0.00000 0.00313 1.15490 + Item Value Threshold Converged? + Maximum Force 0.000547 0.000450 NO + RMS Force 0.000096 0.000300 YES + Maximum Displacement 0.045139 0.001800 NO + RMS Displacement 0.013424 0.001200 NO + Predicted change in Energy=-4.668610D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.341417 -3.024784 2.175515 + 2 6 0 -2.696079 -2.749381 2.325699 + 3 6 0 -3.378805 -2.062744 1.329623 + 4 6 0 -2.734331 -1.630602 0.169849 + 5 6 0 -1.369881 -1.889530 0.065425 + 6 6 0 -0.669979 -2.592103 1.037592 + 7 1 0 -0.801658 -3.572661 2.940129 + 8 1 0 -3.222855 -3.079334 3.214607 + 9 1 0 -4.437029 -1.849175 1.428366 + 10 1 0 0.386671 -2.796384 0.917944 + 11 53 0 -0.236774 -1.196604 -1.623540 + 12 6 0 -3.544603 -0.947228 -0.938304 + 13 8 0 -2.999654 -0.950083 -2.070378 + 14 8 0 -4.655306 -0.485800 -0.626034 + 15 6 0 1.818502 -0.724644 -1.259676 + 16 6 0 2.318665 -0.287869 -0.094138 + 17 6 0 3.775474 0.065679 -0.107202 + 18 6 0 4.223479 1.300432 0.375424 + 19 6 0 4.713891 -0.824579 -0.636757 + 20 6 0 5.568065 1.642772 0.307906 + 21 1 0 3.510862 2.001518 0.796809 + 22 6 0 6.061895 -0.484650 -0.697705 + 23 1 0 4.381305 -1.792305 -0.995948 + 24 6 0 6.493816 0.750955 -0.228474 + 25 1 0 5.894482 2.610082 0.675097 + 26 1 0 6.775822 -1.191457 -1.107323 + 27 1 0 7.544516 1.016572 -0.273711 + 28 6 0 0.100704 1.950278 0.217385 + 29 6 0 0.123136 0.961763 1.202056 + 30 6 0 -0.998802 0.771060 2.003200 + 31 6 0 -2.131255 1.557808 1.817308 + 32 6 0 -2.179238 2.529882 0.820769 + 33 6 0 -1.041927 2.712421 0.027687 + 34 1 0 0.967738 2.109151 -0.414781 + 35 1 0 -1.003570 -0.007326 2.759036 + 36 1 0 -3.000873 1.389095 2.444962 + 37 1 0 -1.051604 3.466330 -0.754118 + 38 16 0 1.565493 -0.031949 1.528800 + 39 6 0 -3.417095 3.349951 0.578681 + 40 1 0 -4.171748 3.164569 1.345920 + 41 1 0 -3.187250 4.419459 0.573270 + 42 1 0 -3.858427 3.106970 -0.393175 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390508 0.000000 + 3 C 2.406658 1.389155 0.000000 + 4 C 2.811876 2.429159 1.395410 0.000000 + 5 C 2.396266 2.758076 2.379911 1.392721 0.000000 + 6 C 1.390292 2.406042 2.775471 2.437008 1.388732 + 7 H 1.084501 2.155028 3.393415 3.896314 3.379309 + 8 H 2.149999 1.084675 2.147310 3.407056 3.842719 + 9 H 3.394570 2.155570 1.084067 2.128572 3.356581 + 10 H 2.149404 3.389297 3.858305 3.414579 2.152823 + 11 I 4.358359 4.904669 4.398150 3.105220 2.148646 + 12 C 4.343517 3.823802 2.532856 1.533475 2.573873 + 13 O 5.008167 4.759739 3.597468 2.356294 2.846116 + 14 O 5.027621 4.204175 2.817943 2.373636 3.639037 + 15 C 5.203486 6.110312 5.958773 4.857221 3.643987 + 16 C 5.102766 6.087882 6.135017 5.235016 4.024443 + 17 C 6.398776 7.464889 7.601207 6.732881 5.507024 + 18 C 7.274331 8.251354 8.367566 7.552771 6.446521 + 19 C 7.029689 8.209060 8.419705 7.535005 6.216065 + 20 C 8.544881 9.573849 9.737620 8.925460 7.789162 + 21 H 7.121036 7.964588 8.016834 7.251746 6.284650 + 22 C 8.337668 9.537929 9.784030 8.912881 7.601799 + 23 H 6.657832 7.876465 8.105598 7.212316 5.849111 + 24 C 9.023649 10.160232 10.383314 9.538825 8.300377 + 25 H 9.293073 10.258951 10.404689 9.627830 8.566748 + 26 H 8.945819 10.194590 10.479231 9.605573 8.259244 + 27 H 10.064346 11.216467 11.461753 10.623510 9.382266 + 28 C 5.537620 5.861210 5.426638 4.567536 4.114588 + 29 C 4.357189 4.794073 4.628985 3.993861 3.413341 + 30 C 3.815169 3.921512 3.761457 3.484425 3.312312 + 31 C 4.663937 4.373712 3.860390 3.639200 3.941182 + 32 C 5.778547 5.513851 4.773898 4.247524 4.555964 + 33 C 6.133383 6.152102 5.473412 4.663293 4.613776 + 34 H 6.196703 6.673764 6.272168 5.294607 4.656663 + 35 H 3.091875 3.251343 3.451043 3.512043 3.306420 + 36 H 4.723212 4.151398 3.647191 3.790219 4.367117 + 37 H 7.127503 7.129139 6.350472 5.446467 5.427539 + 38 S 4.222017 5.116686 5.348820 4.784446 3.769415 + 39 C 6.891703 6.385435 5.464673 5.043731 5.648600 + 40 H 6.856172 6.173522 5.287138 5.142274 5.918956 + 41 H 7.835244 7.396250 6.528990 6.080388 6.585140 + 42 H 7.108581 6.560501 5.470285 4.901549 5.600731 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144407 0.000000 + 8 H 3.390275 2.486142 0.000000 + 9 H 3.859444 4.297878 2.485592 0.000000 + 10 H 1.082846 2.470620 4.287586 4.942249 0.000000 + 11 I 3.035902 5.176081 5.989074 5.232792 3.067103 + 12 C 3.856584 5.427604 4.679324 2.685342 4.724400 + 13 O 4.217000 6.067477 5.702157 3.887881 4.879149 + 14 O 4.804892 6.090717 4.850655 2.475276 5.757100 + 15 C 3.867477 5.710937 7.139962 6.900856 3.329305 + 16 C 3.939834 5.452801 7.031963 7.098950 3.324087 + 17 C 5.304376 6.593472 8.360749 8.571455 4.552616 + 18 C 6.287784 7.454981 9.093470 9.275404 5.639089 + 19 C 5.908777 7.125121 9.105430 9.436836 5.002994 + 20 C 7.574946 8.643073 10.393627 10.656033 6.850190 + 21 H 6.216009 7.366351 8.775178 8.854133 5.726701 + 22 C 7.264347 8.359307 10.404093 10.798589 6.337397 + 23 H 5.503675 6.747257 8.786835 9.145685 4.541834 + 24 C 8.006180 9.053046 10.997255 11.357340 7.155075 + 25 H 8.383691 9.391218 11.042844 11.277966 7.721712 + 26 H 7.874161 8.914606 11.055165 11.514788 6.891933 + 27 H 9.067523 10.052285 12.036655 12.436518 8.197159 + 28 C 4.679735 6.223379 6.732487 6.040971 4.806595 + 29 C 3.645002 4.943394 5.619296 5.361688 3.778073 + 30 C 3.514454 4.447990 4.608628 4.360902 3.977936 + 31 C 4.468225 5.417588 4.964587 4.132239 5.109578 + 32 C 5.344119 6.605335 6.187318 4.964165 5.912905 + 33 C 5.412599 6.931256 6.961131 5.856345 5.760242 + 34 H 5.185874 6.831484 7.593017 6.948168 5.116451 + 35 H 3.123415 3.575637 3.817067 4.117248 3.619562 + 36 H 4.823245 5.449840 4.539658 3.685432 5.596916 + 37 H 6.329333 7.953447 7.956810 6.669252 6.639729 + 38 S 3.434095 4.486858 5.920876 6.272373 3.066735 + 39 C 6.562412 7.767851 6.951370 5.365924 7.236102 + 40 H 6.745126 7.699953 6.586253 5.021434 7.516336 + 41 H 7.464197 8.669893 7.950461 6.448946 8.059783 + 42 H 6.685262 8.066736 7.189604 5.311889 7.388470 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387250 0.000000 + 13 O 2.809616 1.256410 0.000000 + 14 O 4.585159 1.242615 2.245634 0.000000 + 15 C 2.139931 5.377334 4.891083 6.509128 0.000000 + 16 C 3.113702 5.960308 5.712142 6.997025 1.341423 + 17 C 4.471104 7.436412 7.126583 8.464713 2.404692 + 18 C 5.488616 8.192738 7.951127 9.111881 3.543783 + 19 C 5.061742 8.264907 7.846643 9.375327 2.963325 + 20 C 6.744531 9.555201 9.262016 10.484292 4.703318 + 21 H 5.489158 7.841257 7.701918 8.654337 3.811191 + 22 C 6.406035 9.620638 9.176739 10.717441 4.287166 + 23 H 4.698445 7.971041 7.506150 9.138060 2.788801 + 24 C 7.144231 10.205760 9.818967 11.224551 5.009923 + 25 H 7.574094 10.215373 9.965845 11.071381 5.610469 + 26 H 7.031572 10.324697 9.825765 11.462996 4.981580 + 27 H 8.201747 11.281256 10.875443 12.297029 6.065574 + 28 C 3.661388 4.797855 4.822672 5.409756 3.505389 + 29 C 3.573804 4.655931 4.910783 5.317035 3.431962 + 30 C 4.195907 4.252771 4.853842 4.675745 4.562970 + 31 C 4.797423 3.983234 4.707200 4.064122 5.502545 + 32 C 4.861534 4.129026 4.598039 4.161549 5.558968 + 33 C 4.319178 4.537572 4.652796 4.869547 4.653255 + 34 H 3.720210 5.475103 5.276373 6.196534 3.077019 + 35 H 4.605358 4.583731 5.310026 5.002280 4.962729 + 36 H 5.556869 4.147354 5.085278 3.960227 6.435730 + 37 H 4.812774 5.072323 5.003213 5.349991 5.104641 + 38 S 3.813376 5.747818 5.885373 6.599063 2.884344 + 39 C 5.969538 4.558865 5.067748 4.206839 6.884284 + 40 H 6.581910 4.745299 5.474966 4.177036 7.602513 + 41 H 6.713527 5.586939 5.987992 5.258810 7.408039 + 42 H 5.757683 4.102704 4.473274 3.687444 6.903595 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499153 0.000000 + 18 C 2.524184 1.399375 0.000000 + 19 C 2.513882 1.397718 2.404305 0.000000 + 20 C 3.801002 2.423411 1.389125 2.776657 0.000000 + 21 H 2.730644 2.152842 1.084856 3.389574 2.144717 + 22 C 3.796682 2.424723 2.778110 1.391539 2.404381 + 23 H 2.707595 2.146859 3.386825 1.084493 3.861112 + 24 C 4.304543 2.806010 2.412684 2.411873 1.392859 + 25 H 4.666510 3.402378 2.144117 3.861561 1.084927 + 26 H 4.659320 3.403340 3.862965 2.146530 3.390340 + 27 H 5.389187 3.890707 3.395767 3.396185 2.153314 + 28 C 3.166339 4.142584 4.176668 5.450770 5.476751 + 29 C 2.839374 3.982046 4.196526 5.258068 5.559724 + 30 C 4.065187 5.267359 5.495645 6.492326 6.837957 + 31 C 5.182850 6.389024 6.521343 7.652073 7.846339 + 32 C 5.385899 6.510915 6.534881 7.803334 7.814775 + 33 C 4.506679 5.498253 5.462521 6.788320 6.701840 + 34 H 2.770112 3.486224 3.446491 4.763371 4.680042 + 35 H 4.388228 5.573142 5.891849 6.699901 7.205363 + 36 H 6.128353 7.360967 7.515458 8.597379 8.835047 + 37 H 5.088054 5.940000 5.813216 7.187948 6.947897 + 38 S 1.807399 2.751373 3.189108 3.902603 4.507312 + 39 C 6.825347 7.936619 7.913294 9.220462 9.149911 + 40 H 7.491232 8.652919 8.654289 9.939763 9.912482 + 41 H 7.274577 8.240022 8.042785 9.559923 9.188904 + 42 H 7.054844 8.222388 8.316943 9.434037 9.565257 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862949 0.000000 + 23 H 4.285410 2.150184 0.000000 + 24 C 3.393100 1.390487 3.394096 0.000000 + 25 H 2.463089 3.389688 4.946019 2.152207 0.000000 + 26 H 4.947805 1.084921 2.471261 2.150550 4.290161 + 27 H 4.287947 2.152116 4.291540 1.084698 2.482362 + 28 C 3.459413 6.504004 5.814005 6.519897 5.849164 + 29 C 3.566792 6.400786 5.527035 6.532719 6.025204 + 30 C 4.827679 7.663233 6.671678 7.817935 7.256944 + 31 C 5.750807 8.810484 7.845450 8.901016 8.174618 + 32 C 5.714629 8.905585 8.063652 8.915568 8.075433 + 33 C 4.671704 7.823794 7.124032 7.791045 6.967308 + 34 H 2.819045 5.723486 5.216469 5.693588 5.070658 + 35 H 5.316567 7.880209 6.803156 8.106232 7.666600 + 36 H 6.744936 9.773487 8.744010 9.884513 9.151534 + 37 H 5.036581 8.137278 7.564933 8.036350 7.143104 + 38 S 2.907794 5.037847 4.171571 5.290494 5.142887 + 39 C 7.061334 10.304591 9.472977 10.277764 9.341422 + 40 H 7.789525 11.055345 10.159215 11.048009 10.103784 + 41 H 7.124684 10.545727 9.916223 10.383822 9.260782 + 42 H 7.546159 10.554870 9.605176 10.618233 9.823815 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482175 0.000000 + 28 C 7.495502 7.518199 0.000000 + 29 C 7.363954 7.566886 1.395436 0.000000 + 30 C 8.600675 8.844935 2.405952 1.391742 0.000000 + 31 C 9.769746 9.913921 2.774063 2.411655 1.391394 + 32 C 9.887315 9.901484 2.428610 2.811637 2.425908 + 33 C 8.811680 8.757496 1.386525 2.408592 2.770089 + 34 H 6.716209 6.668405 1.084723 2.154998 3.391814 + 35 H 8.767544 9.127743 3.392879 2.152391 1.084986 + 36 H 10.717357 10.896567 3.859638 3.389227 2.141356 + 37 H 9.115280 8.951278 2.137765 3.388139 3.856173 + 38 S 5.953246 6.332232 2.791889 1.781746 2.728642 + 39 C 11.285502 11.239579 3.803226 4.315701 3.811571 + 40 H 12.035059 12.021145 4.582787 4.828983 4.028460 + 41 H 11.557231 11.290164 4.127245 4.828011 4.488298 + 42 H 11.492334 11.593582 4.169584 4.795781 4.401880 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.392954 0.000000 + 33 C 2.392177 1.398491 0.000000 + 34 H 3.858751 3.406913 2.144403 0.000000 + 35 H 2.146664 3.402426 3.854706 4.294024 0.000000 + 36 H 1.085656 2.148135 3.381106 4.944339 2.457204 + 37 H 3.379398 2.151455 1.086135 2.456588 4.940732 + 38 S 4.034415 4.592091 4.072290 2.952817 2.848538 + 39 C 2.529695 1.504463 2.520211 4.664045 4.674437 + 40 H 2.639603 2.156086 3.426070 5.534283 4.700550 + 41 H 3.294207 2.155886 2.795363 4.855687 5.398375 + 42 H 3.204569 2.150898 2.874973 4.928284 5.271193 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283534 0.000000 + 38 S 4.869334 4.929388 0.000000 + 39 C 2.738832 2.717617 6.096405 0.000000 + 40 H 2.393982 3.773130 6.570168 1.092027 0.000000 + 41 H 3.566661 2.689126 6.581537 1.093940 1.772278 + 42 H 3.426589 2.852661 6.554823 1.094677 1.768032 + 41 42 + 41 H 0.000000 + 42 H 1.762702 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.801849 -1.677313 2.886243 + 2 6 0 -3.123795 -1.251337 2.819054 + 3 6 0 -3.677415 -0.898601 1.594785 + 4 6 0 -2.933396 -0.954670 0.415608 + 5 6 0 -1.602163 -1.350171 0.520826 + 6 6 0 -1.032071 -1.727588 1.729599 + 7 1 0 -1.363592 -1.968843 3.834443 + 8 1 0 -3.726491 -1.204361 3.719648 + 9 1 0 -4.709346 -0.573775 1.525445 + 10 1 0 0.000340 -2.050890 1.776065 + 11 53 0 -0.318516 -1.389202 -1.201790 + 12 6 0 -3.608509 -0.633041 -0.923168 + 13 8 0 -3.012415 -1.076928 -1.936185 + 14 8 0 -4.675773 0.002033 -0.881692 + 15 6 0 1.755868 -0.998830 -0.849876 + 16 6 0 2.243315 -0.228212 0.133974 + 17 6 0 3.729019 -0.028145 0.123260 + 18 6 0 4.285738 1.253940 0.190888 + 19 6 0 4.588793 -1.124351 0.010401 + 20 6 0 5.661468 1.434238 0.123609 + 21 1 0 3.634649 2.116457 0.286059 + 22 6 0 5.967330 -0.944310 -0.049618 + 23 1 0 4.169936 -2.124128 -0.023202 + 24 6 0 6.508830 0.335289 0.003831 + 25 1 0 6.073763 2.436944 0.164326 + 26 1 0 6.618515 -1.808181 -0.131708 + 27 1 0 7.583290 0.477029 -0.041052 + 28 6 0 0.271959 2.160327 -0.525073 + 29 6 0 0.137485 1.578674 0.736212 + 30 6 0 -1.036470 1.776286 1.457131 + 31 6 0 -2.065218 2.543374 0.919330 + 32 6 0 -1.957334 3.107746 -0.349593 + 33 6 0 -0.769408 2.903999 -1.058885 + 34 1 0 1.181094 2.013801 -1.098334 + 35 1 0 -1.163673 1.313406 2.430145 + 36 1 0 -2.977777 2.679366 1.491512 + 37 1 0 -0.657963 3.336229 -2.049061 + 38 16 0 1.444269 0.640788 1.502570 + 39 6 0 -3.084313 3.895436 -0.960227 + 40 1 0 -3.891403 4.054592 -0.242037 + 41 1 0 -2.738430 4.872065 -1.311317 + 42 1 0 -3.501556 3.368108 -1.824028 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2615074 0.1130334 0.1021754 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.0808987805 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.0439645296 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.0385918766 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.60D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999973 -0.007165 0.000311 0.001261 Ang= -0.83 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38170467. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 134. + Iteration 1 A*A^-1 deviation from orthogonality is 6.38D-15 for 2280 894. + Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 131. + Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2770 855. + Error on total polarization charges = 0.06470 + SCF Done: E(RwB97XD) = -8316.25176385 A.U. after 15 cycles + NFock= 15 Conv=0.21D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000021187 -0.000012562 0.000003881 + 2 6 0.000020394 -0.000015277 -0.000014049 + 3 6 0.000019986 0.000006993 -0.000013542 + 4 6 -0.000059400 -0.000093452 -0.000017781 + 5 6 0.000021085 0.000108034 -0.000020047 + 6 6 0.000041303 0.000076842 0.000002072 + 7 1 -0.000004686 0.000002138 -0.000002345 + 8 1 -0.000000453 0.000001468 -0.000004772 + 9 1 0.000001616 -0.000005814 -0.000019249 + 10 1 0.000048479 0.000011663 -0.000021182 + 11 53 -0.000046563 -0.000028974 -0.000003231 + 12 6 0.000015048 0.000088812 0.000081716 + 13 8 -0.000020700 -0.000000910 0.000005200 + 14 8 -0.000005554 0.000059781 -0.000057460 + 15 6 -0.000025299 -0.000029486 -0.000074810 + 16 6 0.000064347 -0.000059101 0.000035984 + 17 6 -0.000000959 0.000005718 -0.000028590 + 18 6 0.000024377 -0.000017385 0.000023936 + 19 6 0.000000700 -0.000001459 0.000011232 + 20 6 -0.000009010 0.000003231 0.000019722 + 21 1 0.000002226 0.000010744 -0.000001921 + 22 6 0.000019330 0.000012839 0.000004059 + 23 1 -0.000012706 0.000006415 0.000004973 + 24 6 0.000003943 -0.000019851 -0.000004187 + 25 1 0.000004620 -0.000004996 0.000003708 + 26 1 0.000003225 -0.000006502 0.000003711 + 27 1 0.000002944 -0.000005062 0.000001160 + 28 6 0.000044766 -0.000159248 0.000061539 + 29 6 0.000104466 0.000120479 -0.000097519 + 30 6 -0.000127747 0.000135678 0.000058051 + 31 6 0.000014448 -0.000069187 0.000070597 + 32 6 0.000148986 0.000101226 -0.000339441 + 33 6 -0.000124468 0.000059482 0.000058844 + 34 1 -0.000005858 -0.000019913 -0.000012889 + 35 1 -0.000004782 0.000006648 0.000018317 + 36 1 -0.000025844 -0.000009314 -0.000002359 + 37 1 0.000009492 -0.000035964 0.000007662 + 38 16 -0.000028754 -0.000097789 0.000054527 + 39 6 -0.000102144 -0.000167318 0.000068845 + 40 1 -0.000029488 0.000055324 0.000046314 + 41 1 0.000018477 0.000003801 0.000050638 + 42 1 0.000021344 -0.000017753 0.000038685 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000339441 RMS 0.000059037 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000544605 RMS 0.000106604 + Search for a local minimum. + Step number 34 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 + DE= -4.60D-06 DEPred=-4.67D-06 R= 9.86D-01 + TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 1.4142D-01 6.4892D-02 + Trust test= 9.86D-01 RLast= 2.16D-02 DXMaxT set to 8.41D-02 + ITU= 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 + ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00027 0.00499 0.00676 0.00837 0.01405 + Eigenvalues --- 0.01672 0.01736 0.01755 0.01771 0.01788 + Eigenvalues --- 0.01822 0.01859 0.01912 0.02082 0.02111 + Eigenvalues --- 0.02229 0.02308 0.02369 0.02385 0.02415 + Eigenvalues --- 0.02498 0.02550 0.02614 0.02664 0.02712 + Eigenvalues --- 0.02800 0.02838 0.02881 0.02899 0.02930 + Eigenvalues --- 0.02957 0.03244 0.05010 0.05634 0.05960 + Eigenvalues --- 0.06181 0.08565 0.10540 0.10696 0.11115 + Eigenvalues --- 0.11161 0.11187 0.11378 0.11588 0.11815 + Eigenvalues --- 0.12117 0.12207 0.12233 0.12243 0.12462 + Eigenvalues --- 0.12517 0.12730 0.12827 0.13337 0.14253 + Eigenvalues --- 0.14963 0.16809 0.17162 0.17860 0.18732 + Eigenvalues --- 0.18791 0.19087 0.19209 0.19382 0.19489 + Eigenvalues --- 0.19551 0.19649 0.20166 0.20604 0.21378 + Eigenvalues --- 0.22657 0.24159 0.25144 0.25960 0.27353 + Eigenvalues --- 0.28478 0.29125 0.31221 0.31724 0.32925 + Eigenvalues --- 0.33077 0.33309 0.34258 0.34668 0.34846 + Eigenvalues --- 0.35913 0.36033 0.36109 0.36138 0.36156 + Eigenvalues --- 0.36251 0.36256 0.36274 0.36323 0.36352 + Eigenvalues --- 0.36472 0.36599 0.37404 0.40018 0.41602 + Eigenvalues --- 0.42284 0.42539 0.42642 0.42828 0.44600 + Eigenvalues --- 0.47458 0.47663 0.47773 0.47802 0.48027 + Eigenvalues --- 0.48914 0.51593 0.51676 0.51840 0.55490 + Eigenvalues --- 0.57883 0.71559 0.79439 1.38305 3.79209 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 + RFO step: Lambda=-1.98336376D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 10 + DidBck=T Rises=F RFO-DIIS coefs: -2.00000 0.56926 0.07809 0.31577 2.03687 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.02545841 RMS(Int)= 0.00010417 + Iteration 2 RMS(Cart)= 0.00021818 RMS(Int)= 0.00000054 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000054 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62768 -0.00000 0.00000 0.00001 0.00002 2.62770 + R2 2.62727 0.00000 -0.00010 0.00001 -0.00009 2.62718 + R3 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 + R4 2.62512 0.00003 -0.00001 0.00002 0.00001 2.62513 + R5 2.04974 -0.00000 -0.00001 -0.00000 -0.00001 2.04973 + R6 2.63694 -0.00003 -0.00005 -0.00004 -0.00009 2.63685 + R7 2.04859 -0.00001 -0.00003 0.00001 -0.00002 2.04857 + R8 2.63186 0.00002 -0.00012 -0.00007 -0.00019 2.63167 + R9 2.89785 0.00004 -0.00019 -0.00012 -0.00031 2.89753 + R10 2.62432 -0.00002 0.00012 -0.00006 0.00006 2.62438 + R11 4.06035 -0.00014 -0.00052 -0.00059 -0.00110 4.05925 + R12 2.04628 0.00005 0.00005 0.00002 0.00007 2.04635 + R13 4.04388 -0.00007 -0.00183 -0.00019 -0.00202 4.04186 + R14 2.37427 -0.00002 0.00005 0.00005 0.00010 2.37437 + R15 2.34820 0.00001 -0.00027 -0.00007 -0.00035 2.34786 + R16 2.53492 0.00005 0.00010 0.00005 0.00015 2.53507 + R17 2.83299 0.00004 0.00019 0.00006 0.00025 2.83324 + R18 3.41549 0.00008 -0.00036 -0.00023 -0.00059 3.41490 + R19 2.64444 0.00002 -0.00002 -0.00001 -0.00003 2.64441 + R20 2.64130 -0.00001 -0.00004 -0.00003 -0.00007 2.64124 + R21 2.62507 -0.00000 -0.00000 -0.00001 -0.00001 2.62506 + R22 2.05008 0.00001 0.00002 0.00001 0.00004 2.05012 + R23 2.62963 0.00002 0.00002 0.00001 0.00003 2.62966 + R24 2.04939 -0.00001 -0.00000 0.00000 0.00000 2.04939 + R25 2.63212 0.00001 0.00003 0.00002 0.00005 2.63217 + R26 2.05021 0.00000 -0.00001 -0.00001 -0.00002 2.05019 + R27 2.62764 -0.00001 -0.00006 -0.00003 -0.00009 2.62755 + R28 2.05020 0.00000 -0.00000 0.00000 -0.00000 2.05020 + R29 2.04978 0.00000 0.00000 0.00000 0.00001 2.04979 + R30 2.63699 -0.00008 -0.00064 -0.00011 -0.00075 2.63624 + R31 2.62015 0.00018 0.00079 0.00017 0.00096 2.62111 + R32 2.04983 -0.00000 0.00003 0.00002 0.00005 2.04988 + R33 2.63001 0.00009 0.00079 0.00018 0.00097 2.63098 + R34 3.36701 0.00006 -0.00031 -0.00020 -0.00051 3.36651 + R35 2.62935 -0.00016 -0.00061 -0.00012 -0.00073 2.62862 + R36 2.05033 0.00001 -0.00003 0.00000 -0.00003 2.05030 + R37 2.63230 -0.00003 0.00069 0.00011 0.00079 2.63310 + R38 2.05159 0.00002 0.00005 0.00001 0.00006 2.05165 + R39 2.64276 -0.00002 -0.00060 -0.00014 -0.00074 2.64202 + R40 2.84302 -0.00002 0.00020 -0.00008 0.00012 2.84314 + R41 2.05250 -0.00003 -0.00007 -0.00001 -0.00008 2.05242 + R42 2.06363 0.00004 0.00015 -0.00001 0.00014 2.06377 + R43 2.06725 0.00000 -0.00011 0.00007 -0.00004 2.06721 + R44 2.06864 -0.00003 -0.00011 -0.00004 -0.00015 2.06849 + A1 2.09123 -0.00001 -0.00004 0.00001 -0.00003 2.09120 + A2 2.10456 0.00000 0.00007 -0.00003 0.00004 2.10460 + A3 2.08738 0.00001 -0.00003 0.00002 -0.00001 2.08737 + A4 2.09353 0.00002 0.00005 0.00010 0.00015 2.09368 + A5 2.09601 -0.00001 0.00001 -0.00007 -0.00007 2.09594 + A6 2.09359 -0.00001 -0.00005 -0.00003 -0.00009 2.09350 + A7 2.12004 0.00000 -0.00002 -0.00011 -0.00013 2.11991 + A8 2.10810 0.00001 0.00004 -0.00005 -0.00000 2.10809 + A9 2.05504 -0.00001 -0.00002 0.00016 0.00014 2.05517 + A10 2.04566 -0.00004 0.00002 -0.00004 -0.00002 2.04564 + A11 2.08815 0.00007 0.00002 0.00016 0.00019 2.08834 + A12 2.14877 -0.00002 -0.00010 -0.00014 -0.00024 2.14853 + A13 2.13569 0.00007 -0.00000 0.00023 0.00023 2.13592 + A14 2.11254 0.00006 0.00049 -0.00016 0.00033 2.11287 + A15 2.03493 -0.00013 -0.00048 -0.00007 -0.00055 2.03438 + A16 2.07947 -0.00003 0.00001 -0.00019 -0.00019 2.07928 + A17 2.09785 0.00004 -0.00003 0.00019 0.00017 2.09801 + A18 2.10585 -0.00001 0.00002 0.00000 0.00003 2.10587 + A19 2.03081 -0.00039 -0.00329 -0.00182 -0.00511 2.02570 + A20 2.00527 -0.00004 0.00020 -0.00002 0.00019 2.00546 + A21 2.04449 0.00010 0.00005 0.00013 0.00018 2.04467 + A22 2.23314 -0.00006 -0.00026 -0.00012 -0.00038 2.23276 + A23 2.18666 -0.00051 0.00095 -0.00013 0.00082 2.18747 + A24 2.01700 0.00016 0.00027 0.00020 0.00047 2.01747 + A25 2.30626 -0.00015 0.00161 0.00074 0.00235 2.30861 + A26 1.95992 -0.00001 -0.00188 -0.00094 -0.00282 1.95710 + A27 2.11319 0.00001 0.00018 0.00008 0.00025 2.11344 + A28 2.10078 0.00001 -0.00019 -0.00010 -0.00030 2.10049 + A29 2.06887 -0.00002 0.00005 0.00005 0.00011 2.06897 + A30 2.10665 0.00001 -0.00005 -0.00004 -0.00008 2.10656 + A31 2.08735 0.00000 0.00007 0.00001 0.00009 2.08744 + A32 2.08913 -0.00001 -0.00003 0.00002 -0.00001 2.08912 + A33 2.10760 0.00001 -0.00001 -0.00002 -0.00003 2.10757 + A34 2.08053 -0.00002 -0.00006 0.00000 -0.00005 2.08048 + A35 2.09503 0.00001 0.00007 0.00002 0.00008 2.09512 + A36 2.09932 -0.00000 -0.00000 -0.00001 -0.00001 2.09931 + A37 2.08805 0.00000 0.00002 0.00002 0.00004 2.08809 + A38 2.09582 -0.00000 -0.00002 -0.00001 -0.00003 2.09579 + A39 2.09809 0.00000 -0.00003 -0.00001 -0.00004 2.09806 + A40 2.08846 0.00000 -0.00003 -0.00001 -0.00004 2.08842 + A41 2.09661 -0.00000 0.00005 0.00002 0.00007 2.09669 + A42 2.08571 -0.00000 0.00003 0.00002 0.00006 2.08576 + A43 2.09795 0.00000 -0.00001 -0.00001 -0.00002 2.09794 + A44 2.09950 0.00000 -0.00002 -0.00002 -0.00004 2.09946 + A45 2.09345 -0.00003 0.00009 0.00005 0.00014 2.09358 + A46 2.09687 0.00001 0.00000 -0.00010 -0.00009 2.09678 + A47 2.09263 0.00002 -0.00008 0.00004 -0.00003 2.09259 + A48 2.08323 -0.00004 -0.00030 -0.00003 -0.00033 2.08290 + A49 2.13826 0.00029 0.00204 0.00045 0.00249 2.14075 + A50 2.06077 -0.00024 -0.00184 -0.00042 -0.00226 2.05851 + A51 2.09639 0.00008 0.00019 -0.00005 0.00014 2.09654 + A52 2.09770 -0.00003 0.00006 0.00017 0.00023 2.09792 + A53 2.08880 -0.00005 -0.00021 -0.00013 -0.00034 2.08847 + A54 2.11555 -0.00000 0.00014 0.00008 0.00022 2.11577 + A55 2.07925 0.00001 -0.00000 0.00001 0.00001 2.07926 + A56 2.08801 -0.00001 -0.00009 -0.00009 -0.00019 2.08782 + A57 2.05871 0.00001 -0.00031 -0.00003 -0.00033 2.05837 + A58 2.12217 -0.00033 -0.00109 -0.00030 -0.00139 2.12078 + A59 2.10218 0.00032 0.00141 0.00034 0.00175 2.10393 + A60 2.11865 -0.00001 0.00022 -0.00002 0.00020 2.11885 + A61 2.07987 -0.00001 -0.00041 -0.00005 -0.00046 2.07940 + A62 2.08467 0.00002 0.00019 0.00007 0.00026 2.08493 + A63 1.82517 0.00014 0.00409 0.00197 0.00605 1.83123 + A64 1.94229 0.00005 -0.00031 0.00021 -0.00010 1.94219 + A65 1.93996 -0.00004 0.00031 -0.00047 -0.00015 1.93981 + A66 1.93220 -0.00002 0.00016 0.00029 0.00045 1.93265 + A67 1.89087 -0.00004 -0.00051 -0.00018 -0.00070 1.89018 + A68 1.88332 0.00000 -0.00024 0.00036 0.00012 1.88344 + A69 1.87269 0.00004 0.00059 -0.00020 0.00039 1.87307 + D1 0.01840 -0.00002 -0.00015 -0.00004 -0.00019 0.01821 + D2 -3.13478 0.00000 -0.00023 -0.00010 -0.00033 -3.13511 + D3 -3.12606 -0.00002 -0.00005 -0.00003 -0.00008 -3.12614 + D4 0.00395 0.00000 -0.00013 -0.00009 -0.00023 0.00373 + D5 -0.00110 -0.00001 0.00017 0.00008 0.00025 -0.00085 + D6 3.13315 0.00000 0.00068 0.00028 0.00096 3.13411 + D7 -3.13986 -0.00001 0.00008 0.00007 0.00015 -3.13972 + D8 -0.00561 0.00000 0.00059 0.00027 0.00085 -0.00475 + D9 -0.00500 0.00002 -0.00001 -0.00011 -0.00012 -0.00512 + D10 3.13129 0.00002 -0.00052 -0.00007 -0.00058 3.13070 + D11 -3.13503 -0.00000 0.00007 -0.00004 0.00003 -3.13500 + D12 0.00126 0.00000 -0.00044 -0.00000 -0.00044 0.00082 + D13 -0.02490 0.00001 0.00014 0.00020 0.00034 -0.02457 + D14 3.08074 0.00006 -0.00141 -0.00054 -0.00196 3.07878 + D15 3.12184 0.00001 0.00063 0.00017 0.00079 3.12263 + D16 -0.05570 0.00005 -0.00092 -0.00058 -0.00150 -0.05720 + D17 0.04307 -0.00004 -0.00011 -0.00015 -0.00027 0.04280 + D18 -3.09016 -0.00001 -0.00194 -0.00046 -0.00241 -3.09257 + D19 -3.06122 -0.00009 0.00149 0.00061 0.00211 -3.05911 + D20 0.08874 -0.00006 -0.00034 0.00030 -0.00004 0.08870 + D21 -2.79060 -0.00001 -0.00021 0.00057 0.00036 -2.79024 + D22 0.32754 0.00001 -0.00068 0.00062 -0.00006 0.32749 + D23 0.31282 0.00004 -0.00185 -0.00022 -0.00207 0.31074 + D24 -2.85222 0.00006 -0.00232 -0.00017 -0.00249 -2.85471 + D25 -0.03065 0.00004 -0.00004 0.00002 -0.00002 -0.03067 + D26 3.11832 0.00003 -0.00055 -0.00018 -0.00073 3.11759 + D27 3.10293 0.00001 0.00172 0.00032 0.00203 3.10497 + D28 -0.03129 -0.00000 0.00120 0.00012 0.00132 -0.02996 + D29 2.60102 -0.00009 -0.00044 0.00056 0.00012 2.60114 + D30 -0.53268 -0.00006 -0.00217 0.00027 -0.00190 -0.53458 + D31 -0.51147 0.00039 0.00340 0.00062 0.00403 -0.50744 + D32 -3.07167 0.00045 -0.00360 -0.00191 -0.00551 -3.07718 + D33 0.06778 0.00043 0.00068 0.00017 0.00085 0.06864 + D34 2.24708 0.00000 0.00046 -0.00017 0.00029 2.24736 + D35 -0.86577 -0.00002 -0.00118 -0.00115 -0.00233 -0.86810 + D36 -0.89280 0.00002 -0.00296 -0.00184 -0.00480 -0.89760 + D37 2.27753 -0.00000 -0.00460 -0.00282 -0.00742 2.27011 + D38 -0.89588 0.00054 0.00394 0.00280 0.00674 -0.88914 + D39 2.24363 0.00053 0.00811 0.00483 0.01294 2.25657 + D40 -3.09389 -0.00002 -0.00163 -0.00106 -0.00270 -3.09659 + D41 0.03607 -0.00002 -0.00163 -0.00099 -0.00262 0.03344 + D42 0.01947 0.00000 -0.00003 -0.00010 -0.00013 0.01934 + D43 -3.13376 0.00000 -0.00003 -0.00003 -0.00006 -3.13381 + D44 3.10028 0.00002 0.00157 0.00105 0.00262 3.10290 + D45 -0.04883 0.00002 0.00150 0.00087 0.00237 -0.04646 + D46 -0.01329 -0.00000 -0.00004 0.00010 0.00006 -0.01322 + D47 3.12078 -0.00001 -0.00010 -0.00009 -0.00019 3.12060 + D48 -0.01372 -0.00000 -0.00003 -0.00001 -0.00004 -0.01377 + D49 3.12730 -0.00000 0.00004 0.00006 0.00010 3.12740 + D50 3.13952 -0.00000 -0.00003 -0.00009 -0.00012 3.13940 + D51 -0.00265 -0.00000 0.00004 -0.00001 0.00002 -0.00262 + D52 0.00131 0.00000 0.00016 0.00002 0.00017 0.00148 + D53 3.13579 -0.00000 -0.00014 -0.00016 -0.00031 3.13549 + D54 -3.13270 0.00001 0.00022 0.00021 0.00043 -3.13227 + D55 0.00179 0.00000 -0.00008 0.00003 -0.00005 0.00174 + D56 0.00138 -0.00000 0.00015 0.00013 0.00028 0.00167 + D57 -3.13351 0.00000 0.00006 0.00010 0.00017 -3.13334 + D58 -3.13964 -0.00000 0.00008 0.00006 0.00014 -3.13950 + D59 0.00865 0.00000 -0.00001 0.00003 0.00003 0.00868 + D60 0.00478 0.00000 -0.00021 -0.00014 -0.00035 0.00443 + D61 3.13967 -0.00000 -0.00012 -0.00011 -0.00023 3.13944 + D62 -3.12967 0.00001 0.00009 0.00005 0.00014 -3.12954 + D63 0.00522 0.00000 0.00017 0.00008 0.00025 0.00547 + D64 -0.02256 -0.00002 0.00100 -0.00021 0.00079 -0.02176 + D65 -3.11713 -0.00013 0.00342 -0.00006 0.00336 -3.11377 + D66 -3.14058 0.00004 0.00022 0.00008 0.00030 -3.14028 + D67 0.04804 -0.00007 0.00264 0.00023 0.00287 0.05090 + D68 0.01868 0.00000 -0.00018 0.00012 -0.00006 0.01862 + D69 -3.12265 0.00004 -0.00083 0.00035 -0.00049 -3.12314 + D70 3.13676 -0.00006 0.00060 -0.00017 0.00043 3.13719 + D71 -0.00457 -0.00002 -0.00006 0.00006 0.00000 -0.00457 + D72 0.00386 0.00002 -0.00049 0.00018 -0.00032 0.00354 + D73 3.11936 -0.00002 0.00126 0.00009 0.00135 3.12071 + D74 3.10051 0.00014 -0.00270 0.00006 -0.00264 3.09787 + D75 -0.06717 0.00010 -0.00094 -0.00003 -0.00097 -0.06814 + D76 -0.62495 0.00029 0.00969 0.00379 0.01348 -0.61147 + D77 2.56309 0.00018 0.01204 0.00393 0.01596 2.57905 + D78 0.01941 0.00001 -0.00084 -0.00006 -0.00090 0.01851 + D79 3.13154 -0.00002 0.00096 -0.00011 0.00085 3.13238 + D80 -3.09623 0.00004 -0.00259 0.00003 -0.00256 -3.09879 + D81 0.01590 0.00001 -0.00079 -0.00003 -0.00082 0.01508 + D82 -0.02317 -0.00003 0.00162 -0.00003 0.00160 -0.02157 + D83 3.10108 -0.00002 0.00247 0.00113 0.00361 3.10469 + D84 -3.13515 0.00000 -0.00018 0.00002 -0.00016 -3.13531 + D85 -0.01090 0.00002 0.00067 0.00118 0.00185 -0.00905 + D86 0.00411 0.00002 -0.00111 -0.00000 -0.00112 0.00300 + D87 -3.13774 -0.00001 -0.00046 -0.00023 -0.00069 -3.13842 + D88 -3.12035 0.00002 -0.00193 -0.00115 -0.00308 -3.12342 + D89 0.02099 -0.00002 -0.00128 -0.00137 -0.00265 0.01834 + D90 0.12550 0.00003 -0.00292 0.00049 -0.00242 0.12307 + D91 2.23473 -0.00001 -0.00357 0.00009 -0.00349 2.23125 + D92 -1.96892 0.00000 -0.00252 -0.00029 -0.00281 -1.97173 + D93 -3.03386 0.00004 -0.00206 0.00168 -0.00038 -3.03424 + D94 -0.92463 -0.00000 -0.00272 0.00127 -0.00144 -0.92607 + D95 1.15490 0.00001 -0.00166 0.00090 -0.00076 1.15414 + Item Value Threshold Converged? + Maximum Force 0.000545 0.000450 NO + RMS Force 0.000107 0.000300 YES + Maximum Displacement 0.089588 0.001800 NO + RMS Displacement 0.025406 0.001200 NO + Predicted change in Energy=-9.855241D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.331452 -2.997694 2.169088 + 2 6 0 -2.686350 -2.722345 2.317309 + 3 6 0 -3.369407 -2.041805 1.317279 + 4 6 0 -2.724879 -1.615676 0.155370 + 5 6 0 -1.360384 -1.874519 0.052715 + 6 6 0 -0.660064 -2.571192 1.028863 + 7 1 0 -0.791510 -3.540818 2.936955 + 8 1 0 -3.213143 -3.047770 3.207868 + 9 1 0 -4.427912 -1.828936 1.414407 + 10 1 0 0.396595 -2.776130 0.910091 + 11 53 0 -0.227760 -1.194521 -1.641077 + 12 6 0 -3.535390 -0.941482 -0.957991 + 13 8 0 -2.989512 -0.950700 -2.089642 + 14 8 0 -4.647393 -0.480647 -0.650234 + 15 6 0 1.825026 -0.721845 -1.270448 + 16 6 0 2.321572 -0.281945 -0.104447 + 17 6 0 3.780280 0.064438 -0.111199 + 18 6 0 4.232077 1.299004 0.368315 + 19 6 0 4.717140 -0.834299 -0.628966 + 20 6 0 5.579217 1.632745 0.309279 + 21 1 0 3.520601 2.006670 0.780583 + 22 6 0 6.067640 -0.502910 -0.681459 + 23 1 0 4.381297 -1.801926 -0.985380 + 24 6 0 6.503535 0.732380 -0.215228 + 25 1 0 5.908828 2.599934 0.673898 + 26 1 0 6.780298 -1.216335 -1.081702 + 27 1 0 7.556186 0.991266 -0.253681 + 28 6 0 0.074432 1.937422 0.198964 + 29 6 0 0.116918 0.961927 1.195327 + 30 6 0 -0.991714 0.777303 2.017046 + 31 6 0 -2.129718 1.557302 1.839720 + 32 6 0 -2.197412 2.517684 0.832458 + 33 6 0 -1.074288 2.693582 0.018620 + 34 1 0 0.930406 2.091376 -0.449334 + 35 1 0 -0.981082 0.009609 2.783659 + 36 1 0 -2.988184 1.393870 2.483955 + 37 1 0 -1.099012 3.437534 -0.772279 + 38 16 0 1.567364 -0.021167 1.516887 + 39 6 0 -3.441721 3.332253 0.604924 + 40 1 0 -4.181965 3.152086 1.387393 + 41 1 0 -3.214966 4.402252 0.586435 + 42 1 0 -3.899840 3.079584 -0.356548 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390517 0.000000 + 3 C 2.406774 1.389158 0.000000 + 4 C 2.811881 2.429029 1.395362 0.000000 + 5 C 2.396120 2.757786 2.379765 1.392618 0.000000 + 6 C 1.390243 2.405987 2.775603 2.437101 1.388764 + 7 H 1.084501 2.155059 3.393515 3.896320 3.379203 + 8 H 2.149961 1.084669 2.147256 3.406911 3.842424 + 9 H 3.394643 2.155562 1.084057 2.128608 3.356488 + 10 H 2.149491 3.389352 3.858472 3.414653 2.152898 + 11 I 4.357399 4.903849 4.397694 3.104867 2.148061 + 12 C 4.343267 3.823602 2.532808 1.533309 2.573468 + 13 O 5.007607 4.759396 3.597492 2.356332 2.845557 + 14 O 5.027879 4.204427 2.818080 2.373468 3.638880 + 15 C 5.193578 6.101354 5.951534 4.851137 3.636792 + 16 C 5.088108 6.074516 6.124186 5.226186 4.014697 + 17 C 6.380139 7.448565 7.589126 6.723908 5.496621 + 18 C 7.256532 8.236168 8.357278 7.545857 6.437893 + 19 C 7.006772 8.188830 8.404653 7.523921 6.203470 + 20 C 8.523919 9.556076 9.726060 8.918180 7.779767 + 21 H 7.107322 7.953072 8.009394 7.246951 6.278330 + 22 C 8.312408 9.515821 9.768367 8.902074 7.589193 + 23 H 6.634457 7.855352 8.089078 7.199565 5.835221 + 24 C 8.999191 10.139175 10.369169 9.529656 8.289085 + 25 H 9.273116 10.242291 10.394485 9.621909 8.558506 + 26 H 8.918597 10.170486 10.461980 9.593655 8.245654 + 27 H 10.038512 11.194215 11.447096 10.614320 9.370796 + 28 C 5.496660 5.815731 5.380047 4.523555 4.075657 + 29 C 4.327192 4.763509 4.603449 3.975093 3.396087 + 30 C 3.793302 3.899934 3.753727 3.492284 3.320643 + 31 C 4.636131 4.342040 3.842310 3.641297 3.944953 + 32 C 5.740720 5.468249 4.732606 4.221532 4.538729 + 33 C 6.089439 6.100408 5.420145 4.616585 4.577178 + 34 H 6.153924 6.626247 6.220330 5.241089 4.607395 + 35 H 3.089390 3.254073 3.473134 3.548279 3.339440 + 36 H 4.704226 4.130630 3.648332 3.814317 4.386688 + 37 H 7.079395 7.071726 6.288411 5.388777 5.382085 + 38 S 4.205736 5.102070 5.338027 4.776980 3.761704 + 39 C 6.853326 6.337271 5.421548 5.019757 5.634480 + 40 H 6.823216 6.132744 5.257535 5.135420 5.916878 + 41 H 7.798180 7.350866 6.487207 6.053219 6.566748 + 42 H 7.064613 6.502649 5.414026 4.867038 5.582066 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144357 0.000000 + 8 H 3.390192 2.486121 0.000000 + 9 H 3.859568 4.297920 2.485503 0.000000 + 10 H 1.082883 2.470733 4.287631 4.942406 0.000000 + 11 I 3.034913 5.175066 5.988265 5.232565 3.065903 + 12 C 3.856299 5.427341 4.679175 2.685599 4.723999 + 13 O 4.216325 6.066845 5.701871 3.888271 4.878146 + 14 O 4.805054 6.091011 4.850994 2.475640 5.757228 + 15 C 3.857796 5.700448 7.130806 6.894442 3.318923 + 16 C 3.926220 5.437064 7.018140 7.089120 3.309951 + 17 C 5.288000 6.571939 8.343261 8.560768 4.534444 + 18 C 6.272782 7.433587 9.076828 9.266808 5.622380 + 19 C 5.888933 7.098329 9.083510 9.423198 4.980614 + 20 C 7.557746 8.617227 10.373747 10.646462 6.830719 + 21 H 6.204549 7.349753 8.762555 8.848302 5.714136 + 22 C 7.243273 8.328850 10.379601 10.784600 6.313581 + 23 H 5.483089 6.720594 8.764187 9.130271 4.518819 + 24 C 7.986145 9.022980 10.973648 11.345157 7.132370 + 25 H 8.367609 9.366151 11.023970 11.269934 7.703412 + 26 H 7.851696 8.881729 11.028302 11.499122 6.866722 + 27 H 9.046701 10.020179 12.011435 12.423955 8.173578 + 28 C 4.642825 6.185270 6.686837 5.994485 4.777767 + 29 C 3.621373 4.912558 5.587244 5.337826 3.759341 + 30 C 3.506981 4.419557 4.580828 4.354665 3.972358 + 31 C 4.456662 5.383824 4.924665 4.114510 5.101480 + 32 C 5.319650 6.565890 6.135842 4.920050 5.895707 + 33 C 5.376804 6.889441 6.907179 5.800705 5.733757 + 34 H 5.143365 6.793641 7.546850 6.895937 5.081889 + 35 H 3.137339 3.558788 3.809148 4.139533 3.628856 + 36 H 4.822775 5.420492 4.505865 3.688256 5.596667 + 37 H 6.288210 7.908880 7.897486 6.602944 6.608845 + 38 S 3.420853 4.468649 5.905336 6.262736 3.054296 + 39 C 6.539725 7.726648 6.894364 5.316550 7.220674 + 40 H 6.729654 7.661025 6.533832 4.987163 7.505650 + 41 H 7.439905 8.630785 7.897767 6.401911 8.042219 + 42 H 6.659338 8.021135 7.121873 5.244874 7.372456 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.386894 0.000000 + 13 O 2.808546 1.256464 0.000000 + 14 O 4.585253 1.242431 2.245310 0.000000 + 15 C 2.138860 5.374005 4.889093 6.506539 0.000000 + 16 C 3.113378 5.955462 5.709277 6.993128 1.341502 + 17 C 4.471006 7.432897 7.125646 8.462468 2.405227 + 18 C 5.490489 8.192216 7.953243 9.113155 3.544470 + 19 C 5.060254 8.259782 7.844719 9.371233 2.964535 + 20 C 6.746725 9.555557 9.265642 10.486689 4.704634 + 21 H 5.492019 7.842273 7.704920 8.657373 3.811364 + 22 C 6.405564 9.617016 9.176900 10.715102 4.288894 + 23 H 4.694921 7.963356 7.501520 9.131010 2.789688 + 24 C 7.145371 10.204583 9.821615 11.225144 5.011657 + 25 H 7.577249 10.217530 9.971188 11.075970 5.611784 + 26 H 7.030381 10.320090 9.825258 11.459474 4.983459 + 27 H 8.203191 11.280719 10.879050 12.298420 6.067517 + 28 C 3.645015 4.759984 4.792360 5.372507 3.506487 + 29 C 3.579701 4.647483 4.909080 5.309028 3.439878 + 30 C 4.225349 4.274968 4.882835 4.696894 4.581384 + 31 C 4.827621 4.005874 4.740170 4.085559 5.523373 + 32 C 4.876307 4.118461 4.603887 4.146175 5.576447 + 33 C 4.311444 4.497164 4.625327 4.825990 4.661852 + 34 H 3.682216 5.422204 5.225954 6.145528 3.064112 + 35 H 4.647119 4.629148 5.357709 5.047158 4.984481 + 36 H 5.597821 4.195271 5.139534 4.011226 6.460556 + 37 H 4.792685 5.014600 4.956414 5.287537 5.108680 + 38 S 3.817325 5.745441 5.885253 6.597783 2.885580 + 39 C 5.988802 4.551515 5.080243 4.191333 6.905893 + 40 H 6.610625 4.761953 5.508592 4.191098 7.625969 + 41 H 6.723769 5.571662 5.988849 5.236783 7.423335 + 42 H 5.779460 4.082099 4.480569 3.649703 6.932544 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499285 0.000000 + 18 C 2.524467 1.399360 0.000000 + 19 C 2.513755 1.397683 2.404337 0.000000 + 20 C 3.801244 2.423337 1.389120 2.776650 0.000000 + 21 H 2.731063 2.152899 1.084876 3.389637 2.144725 + 22 C 3.796682 2.424684 2.778166 1.391554 2.404401 + 23 H 2.707185 2.146795 3.386816 1.084493 3.861104 + 24 C 4.304642 2.805902 2.412697 2.411819 1.392885 + 25 H 4.666845 3.402327 2.144129 3.861544 1.084916 + 26 H 4.659223 3.403287 3.863019 2.146519 3.390381 + 27 H 5.389297 3.890601 3.395774 3.396131 2.153329 + 28 C 3.172899 4.163842 4.209783 5.470159 5.514314 + 29 C 2.845545 3.991581 4.210950 5.264647 5.574207 + 30 C 4.074383 5.273474 5.502588 6.495356 6.842907 + 31 C 5.193900 6.400219 6.534844 7.661177 7.859747 + 32 C 5.397863 6.530062 6.560407 7.821929 7.844284 + 33 C 4.516722 5.522327 5.497695 6.812192 6.743811 + 34 H 2.772533 3.513488 3.492483 4.788653 4.732576 + 35 H 4.397009 5.572592 5.888418 6.695367 7.196850 + 36 H 6.140170 7.369825 7.524434 8.603897 8.842320 + 37 H 5.097148 5.968442 5.856175 7.217806 7.001841 + 38 S 1.807086 2.748634 3.187909 3.897045 4.504298 + 39 C 6.839677 7.959193 7.942120 9.243898 9.184392 + 40 H 7.504276 8.670450 8.675745 9.957462 9.937374 + 41 H 7.285072 8.260557 8.070699 9.582117 9.224133 + 42 H 7.075973 8.254426 8.356074 9.468106 9.611929 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863026 0.000000 + 23 H 4.285420 2.150248 0.000000 + 24 C 3.393133 1.390438 3.394074 0.000000 + 25 H 2.463122 3.389668 4.946001 2.152202 0.000000 + 26 H 4.947878 1.084921 2.471316 2.150551 4.290163 + 27 H 4.287971 2.152052 4.291530 1.084700 2.482338 + 28 C 3.495591 6.530613 5.825331 6.554162 5.891066 + 29 C 3.584488 6.409302 5.529854 6.544557 6.041620 + 30 C 4.837475 7.665204 6.673546 7.820730 7.262472 + 31 C 5.766264 8.820289 7.852319 8.912708 8.189288 + 32 C 5.741036 8.928998 8.077312 8.943793 8.108207 + 33 C 4.708019 7.855878 7.140100 7.830990 7.014419 + 34 H 2.868620 5.759806 5.230085 5.741205 5.128836 + 35 H 5.316551 7.871099 6.800178 8.095383 7.657136 + 36 H 6.755833 9.778833 8.749780 9.890191 9.159023 + 37 H 5.079329 8.179013 7.584929 8.088689 7.204361 + 38 S 2.910223 5.031629 4.165413 5.285247 5.140925 + 39 C 7.089567 10.333983 9.491495 10.312134 9.379436 + 40 H 7.810872 11.076712 10.173581 11.072637 10.131044 + 41 H 7.151529 10.575204 9.933058 10.419207 9.300517 + 42 H 7.583347 10.596720 9.633369 10.665812 9.874302 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482161 0.000000 + 28 C 7.520302 7.554915 0.000000 + 29 C 7.370910 7.579129 1.395040 0.000000 + 30 C 8.601221 8.846953 2.405819 1.392255 0.000000 + 31 C 9.778352 9.925697 2.773959 2.411864 1.391006 + 32 C 9.909904 9.931884 2.428846 2.812148 2.426084 + 33 C 8.842664 8.800973 1.387033 2.408784 2.769955 + 34 H 6.749969 6.719336 1.084751 2.154606 3.391808 + 35 H 8.756883 9.114496 3.392820 2.152978 1.084972 + 36 H 10.721489 10.901398 3.859566 3.389513 2.141040 + 37 H 9.156297 9.009197 2.137901 3.388007 3.855993 + 38 S 5.946073 6.326604 2.793177 1.781479 2.727011 + 39 C 11.314771 11.277029 3.804430 4.316357 3.811088 + 40 H 12.056150 12.047675 4.583087 4.828466 4.026632 + 41 H 11.586911 11.329534 4.128639 4.827840 4.486619 + 42 H 11.534562 11.645265 4.172285 4.798659 4.403594 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393374 0.000000 + 33 C 2.391959 1.398098 0.000000 + 34 H 3.858674 3.407048 2.144862 0.000000 + 35 H 2.146099 3.402512 3.854587 4.294158 0.000000 + 36 H 1.085685 2.148423 3.380846 4.944295 2.456514 + 37 H 3.379374 2.151230 1.086093 2.456619 4.940575 + 38 S 4.032890 4.592139 4.073450 2.955432 2.846092 + 39 C 2.529135 1.504526 2.521188 4.665483 4.673499 + 40 H 2.638116 2.156124 3.426576 5.534891 4.697912 + 41 H 3.292753 2.155815 2.797225 4.857682 5.395678 + 42 H 3.205349 2.151215 2.876367 4.931170 5.273025 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283526 0.000000 + 38 S 4.867295 4.930766 0.000000 + 39 C 2.737477 2.719570 6.096559 0.000000 + 40 H 2.391419 3.774952 6.568187 1.092098 0.000000 + 41 H 3.564038 2.693334 6.580505 1.093918 1.771873 + 42 H 3.426544 2.854049 6.558561 1.094597 1.768101 + 41 42 + 41 H 0.000000 + 42 H 1.762873 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.776073 -1.594194 2.922105 + 2 6 0 -3.100392 -1.176976 2.846971 + 3 6 0 -3.659975 -0.863007 1.614879 + 4 6 0 -2.919534 -0.949764 0.435364 + 5 6 0 -1.586144 -1.335600 0.547564 + 6 6 0 -1.009950 -1.674710 1.764803 + 7 1 0 -1.333188 -1.855544 3.876930 + 8 1 0 -3.700358 -1.106781 3.747870 + 9 1 0 -4.693929 -0.546047 1.539677 + 10 1 0 0.024036 -1.992194 1.816884 + 11 53 0 -0.308842 -1.422961 -1.177266 + 12 6 0 -3.600955 -0.673502 -0.910140 + 13 8 0 -3.005380 -1.144186 -1.911364 + 14 8 0 -4.672285 -0.044825 -0.884597 + 15 6 0 1.761907 -1.011149 -0.835022 + 16 6 0 2.245146 -0.211822 0.127882 + 17 6 0 3.730667 -0.009446 0.116655 + 18 6 0 4.285280 1.274888 0.149809 + 19 6 0 4.592398 -1.107273 0.041075 + 20 6 0 5.661159 1.455063 0.085416 + 21 1 0 3.632567 2.138933 0.215743 + 22 6 0 5.971056 -0.927120 -0.016114 + 23 1 0 4.174918 -2.108170 0.034621 + 24 6 0 6.510584 0.354230 0.003134 + 25 1 0 6.072009 2.459084 0.099123 + 26 1 0 6.623765 -1.792139 -0.068698 + 27 1 0 7.585126 0.496103 -0.039369 + 28 6 0 0.229858 2.132990 -0.584689 + 29 6 0 0.122512 1.595479 0.698157 + 30 6 0 -1.037455 1.816683 1.435665 + 31 6 0 -2.078054 2.563302 0.892884 + 32 6 0 -1.996803 3.084790 -0.396666 + 33 6 0 -0.823728 2.857277 -1.122485 + 34 1 0 1.127322 1.967630 -1.171118 + 35 1 0 -1.143749 1.389004 2.427107 + 36 1 0 -2.978787 2.718583 1.478785 + 37 1 0 -0.732746 3.255110 -2.128989 + 38 16 0 1.445380 0.689472 1.474582 + 39 6 0 -3.136989 3.853258 -1.007430 + 40 1 0 -3.928657 4.034833 -0.277381 + 41 1 0 -2.799217 4.818806 -1.395095 + 42 1 0 -3.572330 3.299881 -1.845520 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2617328 0.1130617 0.1021634 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.7546233599 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.7176535334 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.7122817547 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.09D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.55D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999931 0.011383 -0.000869 -0.002593 Ang= 1.34 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38578188. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2560. + Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1700 58. + Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2014. + Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 2433 795. + Error on total polarization charges = 0.06468 + SCF Done: E(RwB97XD) = -8316.25175910 A.U. after 15 cycles + NFock= 15 Conv=0.43D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000009893 -0.000010324 -0.000003772 + 2 6 0.000006787 0.000017274 0.000003585 + 3 6 0.000004543 0.000022797 0.000000289 + 4 6 -0.000034655 -0.000132004 -0.000028790 + 5 6 -0.000040585 0.000067056 0.000007144 + 6 6 0.000017854 -0.000003088 -0.000028416 + 7 1 -0.000001886 0.000001081 -0.000001500 + 8 1 0.000000878 -0.000000173 -0.000000811 + 9 1 -0.000002870 -0.000000971 -0.000007157 + 10 1 0.000003923 0.000000257 -0.000034197 + 11 53 -0.000004224 0.000054066 0.000197230 + 12 6 0.000072912 0.000076505 -0.000021512 + 13 8 0.000067979 -0.000039451 -0.000004019 + 14 8 -0.000066394 0.000028723 0.000016664 + 15 6 0.000007612 -0.000038228 -0.000170260 + 16 6 -0.000067873 -0.000042649 -0.000061440 + 17 6 -0.000043670 0.000059282 0.000022720 + 18 6 0.000036563 -0.000009448 -0.000002523 + 19 6 0.000005977 0.000015281 -0.000006264 + 20 6 -0.000000049 0.000004741 0.000005556 + 21 1 0.000004217 -0.000009198 0.000005057 + 22 6 0.000003174 -0.000004939 -0.000000438 + 23 1 -0.000005443 0.000000174 0.000008424 + 24 6 0.000009436 -0.000001760 -0.000000044 + 25 1 0.000004999 0.000001932 0.000000098 + 26 1 0.000002164 -0.000002288 -0.000005209 + 27 1 0.000002682 -0.000003302 0.000003568 + 28 6 -0.000031433 -0.000030779 -0.000030795 + 29 6 0.000015163 -0.000039046 -0.000079701 + 30 6 0.000045244 0.000062730 0.000020594 + 31 6 0.000009947 0.000032650 0.000016502 + 32 6 -0.000030666 -0.000013926 -0.000052918 + 33 6 0.000013189 0.000020502 0.000011551 + 34 1 -0.000009746 -0.000004703 -0.000001693 + 35 1 -0.000022835 -0.000052086 -0.000025968 + 36 1 -0.000012975 -0.000002361 -0.000000114 + 37 1 -0.000002689 -0.000006970 -0.000010076 + 38 16 0.000049639 0.000014740 0.000210827 + 39 6 -0.000052424 -0.000071146 0.000037798 + 40 1 0.000002060 0.000014823 0.000002054 + 41 1 0.000036443 0.000021540 0.000008010 + 42 1 0.000016925 0.000002686 -0.000000053 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000210827 RMS 0.000042709 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000340923 RMS 0.000057786 + Search for a local minimum. + Step number 35 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 + DE= 4.75D-06 DEPred=-9.86D-06 R=-4.82D-01 + Trust test=-4.82D-01 RLast= 3.26D-02 DXMaxT set to 5.00D-02 + ITU= -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 + ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00027 0.00444 0.00668 0.00950 0.01326 + Eigenvalues --- 0.01684 0.01725 0.01755 0.01769 0.01807 + Eigenvalues --- 0.01820 0.01849 0.01955 0.02089 0.02101 + Eigenvalues --- 0.02225 0.02310 0.02338 0.02394 0.02416 + Eigenvalues --- 0.02501 0.02549 0.02618 0.02692 0.02742 + Eigenvalues --- 0.02765 0.02826 0.02875 0.02910 0.02950 + Eigenvalues --- 0.02957 0.03471 0.04786 0.05664 0.06013 + Eigenvalues --- 0.06413 0.08665 0.10546 0.10696 0.11133 + Eigenvalues --- 0.11170 0.11201 0.11379 0.11585 0.11791 + Eigenvalues --- 0.12128 0.12186 0.12227 0.12234 0.12371 + Eigenvalues --- 0.12474 0.12601 0.12883 0.13363 0.14276 + Eigenvalues --- 0.14907 0.16994 0.17189 0.18021 0.18733 + Eigenvalues --- 0.18769 0.18947 0.19252 0.19373 0.19489 + Eigenvalues --- 0.19556 0.19606 0.20096 0.20295 0.21930 + Eigenvalues --- 0.22047 0.23760 0.25127 0.25961 0.27292 + Eigenvalues --- 0.28402 0.28974 0.30451 0.31333 0.32760 + Eigenvalues --- 0.33109 0.33323 0.34249 0.34691 0.35694 + Eigenvalues --- 0.35988 0.36032 0.36107 0.36151 0.36200 + Eigenvalues --- 0.36244 0.36256 0.36273 0.36338 0.36374 + Eigenvalues --- 0.36495 0.36931 0.37676 0.40161 0.42108 + Eigenvalues --- 0.42331 0.42560 0.42612 0.43027 0.44433 + Eigenvalues --- 0.47408 0.47716 0.47790 0.47865 0.48036 + Eigenvalues --- 0.48634 0.51632 0.51714 0.51833 0.55127 + Eigenvalues --- 0.57140 0.71932 0.79704 1.25760 3.68040 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 + RFO step: Lambda=-1.51091095D-06. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + RFO-DIIS uses 6 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.38225 0.00000 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.61775 + Iteration 1 RMS(Cart)= 0.00363025 RMS(Int)= 0.00000259 + Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000087 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62770 0.00004 -0.00002 0.00005 0.00003 2.62773 + R2 2.62718 0.00002 0.00007 -0.00010 -0.00003 2.62715 + R3 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 + R4 2.62513 0.00002 -0.00000 -0.00000 -0.00000 2.62513 + R5 2.04973 -0.00000 0.00001 -0.00001 -0.00000 2.04973 + R6 2.63685 -0.00003 0.00005 -0.00007 -0.00002 2.63683 + R7 2.04857 0.00000 0.00001 -0.00001 0.00000 2.04857 + R8 2.63167 -0.00010 0.00015 -0.00022 -0.00007 2.63160 + R9 2.89753 -0.00001 0.00022 -0.00023 -0.00002 2.89752 + R10 2.62438 -0.00006 -0.00006 0.00008 0.00002 2.62440 + R11 4.05925 -0.00009 0.00063 -0.00090 -0.00028 4.05897 + R12 2.04635 0.00001 -0.00004 0.00004 0.00000 2.04636 + R13 4.04186 -0.00006 0.00146 -0.00143 0.00003 4.04189 + R14 2.37437 0.00003 -0.00005 0.00005 -0.00000 2.37437 + R15 2.34786 0.00007 0.00025 -0.00024 0.00001 2.34786 + R16 2.53507 0.00003 -0.00007 0.00009 0.00003 2.53510 + R17 2.83324 0.00003 -0.00016 0.00024 0.00008 2.83332 + R18 3.41490 0.00007 0.00052 -0.00022 0.00030 3.41520 + R19 2.64441 0.00001 0.00003 -0.00002 0.00001 2.64442 + R20 2.64124 0.00000 0.00004 -0.00000 0.00004 2.64128 + R21 2.62506 0.00002 0.00001 0.00001 0.00002 2.62507 + R22 2.05012 -0.00001 -0.00002 0.00002 -0.00001 2.05011 + R23 2.62966 0.00001 -0.00001 -0.00001 -0.00002 2.62964 + R24 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 + R25 2.63217 0.00001 -0.00003 0.00002 -0.00001 2.63217 + R26 2.05019 0.00000 0.00001 -0.00001 0.00000 2.05020 + R27 2.62755 -0.00000 0.00006 -0.00006 0.00000 2.62755 + R28 2.05020 0.00000 0.00000 0.00000 0.00001 2.05021 + R29 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 + R30 2.63624 0.00001 0.00049 -0.00059 -0.00010 2.63615 + R31 2.62111 0.00002 -0.00063 0.00078 0.00014 2.62126 + R32 2.04988 -0.00001 -0.00004 0.00002 -0.00002 2.04986 + R33 2.63098 -0.00001 -0.00064 0.00077 0.00013 2.63111 + R34 3.36651 0.00001 0.00041 -0.00037 0.00004 3.36655 + R35 2.62862 -0.00000 0.00048 -0.00056 -0.00008 2.62854 + R36 2.05030 0.00002 0.00002 0.00001 0.00003 2.05033 + R37 2.63310 -0.00002 -0.00054 0.00063 0.00009 2.63318 + R38 2.05165 0.00001 -0.00003 0.00005 0.00002 2.05166 + R39 2.64202 0.00002 0.00048 -0.00056 -0.00008 2.64194 + R40 2.84314 -0.00003 -0.00010 0.00004 -0.00007 2.84307 + R41 2.05242 0.00000 0.00005 -0.00006 -0.00000 2.05241 + R42 2.06377 -0.00000 -0.00009 0.00012 0.00003 2.06380 + R43 2.06721 0.00003 0.00003 -0.00005 -0.00001 2.06719 + R44 2.06849 -0.00001 0.00010 -0.00009 0.00001 2.06850 + A1 2.09120 -0.00000 0.00002 -0.00004 -0.00002 2.09118 + A2 2.10460 -0.00000 -0.00003 0.00003 -0.00000 2.10460 + A3 2.08737 0.00000 0.00001 0.00001 0.00002 2.08740 + A4 2.09368 0.00001 -0.00011 0.00014 0.00004 2.09372 + A5 2.09594 -0.00001 0.00004 -0.00006 -0.00002 2.09592 + A6 2.09350 -0.00000 0.00006 -0.00008 -0.00002 2.09348 + A7 2.11991 -0.00005 0.00010 -0.00014 -0.00004 2.11987 + A8 2.10809 0.00003 0.00000 0.00001 0.00001 2.10810 + A9 2.05517 0.00002 -0.00010 0.00013 0.00003 2.05520 + A10 2.04564 0.00002 0.00001 -0.00002 -0.00001 2.04563 + A11 2.08834 0.00017 -0.00011 0.00024 0.00013 2.08847 + A12 2.14853 -0.00019 0.00016 -0.00026 -0.00010 2.14843 + A13 2.13592 0.00007 -0.00016 0.00021 0.00005 2.13597 + A14 2.11287 -0.00017 -0.00020 0.00032 0.00012 2.11299 + A15 2.03438 0.00009 0.00035 -0.00052 -0.00017 2.03421 + A16 2.07928 -0.00006 0.00013 -0.00018 -0.00005 2.07923 + A17 2.09801 0.00006 -0.00008 0.00023 0.00014 2.09816 + A18 2.10587 -0.00000 -0.00006 -0.00004 -0.00010 2.10577 + A19 2.02570 0.00034 0.00347 -0.00278 0.00069 2.02639 + A20 2.00546 -0.00012 -0.00018 0.00016 -0.00001 2.00545 + A21 2.04467 0.00006 -0.00009 0.00007 -0.00002 2.04465 + A22 2.23276 0.00006 0.00027 -0.00024 0.00003 2.23279 + A23 2.18747 -0.00025 -0.00071 0.00062 -0.00010 2.18738 + A24 2.01747 0.00004 -0.00032 0.00044 0.00013 2.01760 + A25 2.30861 -0.00005 -0.00159 0.00184 0.00025 2.30886 + A26 1.95710 0.00001 0.00191 -0.00229 -0.00038 1.95672 + A27 2.11344 0.00008 -0.00015 0.00048 0.00033 2.11377 + A28 2.10049 -0.00005 0.00020 -0.00041 -0.00021 2.10028 + A29 2.06897 -0.00003 -0.00009 -0.00002 -0.00011 2.06887 + A30 2.10656 0.00001 0.00006 -0.00002 0.00004 2.10660 + A31 2.08744 -0.00001 -0.00006 0.00008 0.00002 2.08746 + A32 2.08912 -0.00000 -0.00000 -0.00005 -0.00006 2.08907 + A33 2.10757 0.00003 0.00003 0.00005 0.00008 2.10765 + A34 2.08048 -0.00002 0.00002 -0.00011 -0.00010 2.08038 + A35 2.09512 -0.00001 -0.00005 0.00006 0.00001 2.09513 + A36 2.09931 0.00000 0.00001 0.00002 0.00002 2.09933 + A37 2.08809 0.00000 -0.00003 0.00002 -0.00001 2.08808 + A38 2.09579 -0.00001 0.00002 -0.00003 -0.00001 2.09577 + A39 2.09806 -0.00000 0.00002 -0.00003 -0.00001 2.09804 + A40 2.08842 0.00000 0.00003 -0.00004 -0.00001 2.08841 + A41 2.09669 0.00000 -0.00005 0.00007 0.00002 2.09671 + A42 2.08576 -0.00001 -0.00004 0.00001 -0.00003 2.08573 + A43 2.09794 0.00001 0.00001 0.00001 0.00002 2.09796 + A44 2.09946 0.00000 0.00003 -0.00002 0.00001 2.09948 + A45 2.09358 -0.00000 -0.00008 0.00012 0.00004 2.09363 + A46 2.09678 0.00000 0.00007 -0.00003 0.00004 2.09682 + A47 2.09259 -0.00000 -0.00000 -0.00008 -0.00008 2.09252 + A48 2.08290 -0.00002 0.00019 -0.00030 -0.00010 2.08280 + A49 2.14075 0.00009 -0.00164 0.00217 0.00053 2.14128 + A50 2.05851 -0.00007 0.00152 -0.00197 -0.00045 2.05806 + A51 2.09654 0.00002 -0.00007 0.00014 0.00006 2.09660 + A52 2.09792 -0.00001 -0.00017 0.00016 -0.00000 2.09792 + A53 2.08847 -0.00001 0.00022 -0.00028 -0.00007 2.08840 + A54 2.11577 -0.00000 -0.00016 0.00020 0.00004 2.11581 + A55 2.07926 0.00001 0.00001 0.00001 0.00002 2.07928 + A56 2.08782 -0.00001 0.00012 -0.00018 -0.00006 2.08776 + A57 2.05837 -0.00000 0.00023 -0.00032 -0.00009 2.05829 + A58 2.12078 -0.00003 0.00088 -0.00119 -0.00031 2.12047 + A59 2.10393 0.00003 -0.00113 0.00152 0.00040 2.10433 + A60 2.11885 -0.00000 -0.00014 0.00019 0.00005 2.11890 + A61 2.07940 -0.00000 0.00031 -0.00040 -0.00009 2.07931 + A62 2.08493 0.00000 -0.00017 0.00021 0.00004 2.08498 + A63 1.83123 -0.00030 -0.00415 0.00443 0.00029 1.83151 + A64 1.94219 0.00003 0.00012 -0.00006 0.00005 1.94224 + A65 1.93981 -0.00005 0.00005 -0.00022 -0.00016 1.93965 + A66 1.93265 -0.00001 -0.00034 0.00026 -0.00008 1.93257 + 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1.341517 + 17 C 4.471129 7.433391 7.126086 8.462926 2.405373 + 18 C 5.491595 8.193535 7.954919 9.114416 3.545369 + 19 C 5.059641 8.259698 7.844221 9.371167 2.964052 + 20 C 6.747853 9.556893 9.267349 10.487989 4.705508 + 21 H 5.493780 7.844227 7.707516 8.659248 3.812681 + 22 C 6.405286 9.617124 9.176711 10.715223 4.288748 + 23 H 4.693352 7.962583 7.499966 9.130308 2.788383 + 24 C 7.145908 10.205375 9.822480 11.225923 5.012121 + 25 H 7.578823 10.219305 9.973567 11.077711 5.612918 + 26 H 7.029653 10.319789 9.824447 11.459211 4.983003 + 27 H 8.203814 11.281575 10.880020 12.299271 6.068031 + 28 C 3.642032 4.755211 4.788771 5.367576 3.505763 + 29 C 3.579562 4.647488 4.909859 5.309058 3.440266 + 30 C 4.228137 4.279312 4.887900 4.701299 4.583248 + 31 C 4.830821 4.010162 4.745979 4.089858 5.525649 + 32 C 4.877616 4.117441 4.605632 4.144294 5.578187 + 33 C 4.309734 4.491663 4.622078 4.819698 4.662217 + 34 H 3.676605 5.415197 5.219389 6.138448 3.061509 + 35 H 4.650877 4.636250 5.364710 5.054678 4.986571 + 36 H 5.602414 4.203067 5.148279 4.019880 6.463420 + 37 H 4.789414 5.006167 4.950084 5.277926 5.108340 + 38 S 3.817635 5.746889 5.886675 6.599351 2.885896 + 39 C 5.990611 4.550057 5.082371 4.188351 6.908098 + 40 H 6.613638 4.764054 5.513806 4.192672 7.628467 + 41 H 6.724344 5.568892 5.989105 5.232557 7.424586 + 42 H 5.781434 4.077884 4.481381 3.642469 6.935558 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499328 0.000000 + 18 C 2.524744 1.399366 0.000000 + 19 C 2.513662 1.397706 2.404287 0.000000 + 20 C 3.801483 2.423380 1.389130 2.776593 0.000000 + 21 H 2.731491 2.152912 1.084870 3.389611 2.144695 + 22 C 3.796676 2.424755 2.778162 1.391544 2.404378 + 23 H 2.706878 2.146753 3.386745 1.084491 3.861043 + 24 C 4.304790 2.805991 2.412719 2.411803 1.392882 + 25 H 4.667133 3.402359 2.144134 3.861489 1.084918 + 26 H 4.659134 3.403343 3.863017 2.146508 3.390375 + 27 H 5.389448 3.890692 3.395801 3.396122 2.153339 + 28 C 3.173353 4.166129 4.214529 5.471758 5.519586 + 29 C 2.846001 3.992486 4.212586 5.265313 5.575927 + 30 C 4.075314 5.274010 5.502980 6.495881 6.843136 + 31 C 5.195138 6.401353 6.536230 7.662215 7.861140 + 32 C 5.399207 6.532155 6.563809 7.823705 7.848168 + 33 C 4.517710 5.524965 5.502728 6.814243 6.749662 + 34 H 2.772487 3.516554 3.499478 4.790655 4.740254 + 35 H 4.397789 5.572372 5.887328 6.695299 7.195286 + 36 H 6.141543 7.370699 7.525081 8.604794 8.842769 + 37 H 5.097965 5.971557 5.862541 7.220205 7.009538 + 38 S 1.807245 2.748461 3.187171 3.897173 4.503516 + 39 C 6.841295 7.961710 7.946119 9.246126 9.189095 + 40 H 7.505725 8.672319 8.678518 9.959163 9.940575 + 41 H 7.286121 8.262708 8.074610 9.583982 9.228965 + 42 H 7.078351 8.258099 8.361634 9.471411 9.618446 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863015 0.000000 + 23 H 4.285376 2.150244 0.000000 + 24 C 3.393122 1.390440 3.394064 0.000000 + 25 H 2.463067 3.389648 4.945942 2.152192 0.000000 + 26 H 4.947871 1.084924 2.471311 2.150567 4.290164 + 27 H 4.287956 2.152061 4.291532 1.084702 2.482341 + 28 C 3.501644 6.533344 5.825456 6.558457 5.897342 + 29 C 3.586540 6.410280 5.530005 6.545989 6.043584 + 30 C 4.837902 7.665582 6.674093 7.820988 7.262572 + 31 C 5.767832 8.821408 7.853127 8.913995 8.190756 + 32 C 5.745021 8.931462 8.078204 8.947198 8.112757 + 33 C 4.714155 7.859149 7.140658 7.835925 7.021460 + 34 H 2.877663 5.763535 5.229935 5.747306 5.137956 + 35 H 5.315275 7.870443 6.800635 8.094075 7.655093 + 36 H 6.756482 9.779533 8.750763 9.890702 9.159282 + 37 H 5.087042 8.183148 7.585348 8.095164 7.213828 + 38 S 2.909200 5.031519 4.165819 5.284762 5.139908 + 39 C 7.094115 10.337072 9.492717 10.316349 9.384980 + 40 H 7.813989 11.078934 10.174643 11.075549 10.134751 + 41 H 7.156059 10.578116 9.933803 10.423466 9.306425 + 42 H 7.589524 10.601180 9.635337 10.671744 9.881891 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482194 0.000000 + 28 C 7.522545 7.559591 0.000000 + 29 C 7.371708 7.580639 1.394989 0.000000 + 30 C 8.601570 8.847117 2.405760 1.392322 0.000000 + 31 C 9.779371 9.926992 2.773927 2.411928 1.390963 + 32 C 9.912089 9.935593 2.428906 2.812287 2.426114 + 33 C 8.845465 8.806421 1.387109 2.408838 2.769899 + 34 H 6.752967 6.725954 1.084740 2.154576 3.391784 + 35 H 8.756323 9.112898 3.392779 2.153049 1.084987 + 36 H 10.722175 10.901781 3.859542 3.389588 2.141021 + 37 H 9.159828 9.016471 2.137912 3.388003 3.855934 + 38 S 5.946081 6.326041 2.793552 1.781500 2.726724 + 39 C 11.317575 11.281678 3.804649 4.316464 3.810919 + 40 H 12.058185 12.050850 4.583187 4.828416 4.026297 + 41 H 11.589527 11.334354 4.128888 4.827881 4.486391 + 42 H 11.538656 11.651788 4.172552 4.798830 4.403404 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393421 0.000000 + 33 C 2.391898 1.398054 0.000000 + 34 H 3.858630 3.407048 2.144875 0.000000 + 35 H 2.146033 3.402520 3.854533 4.294172 0.000000 + 36 H 1.085694 2.148434 3.380780 4.944260 2.456442 + 37 H 3.379353 2.151215 1.086091 2.456528 4.940515 + 38 S 4.032667 4.592252 4.073772 2.956134 2.845613 + 39 C 2.528921 1.504490 2.521404 4.665709 4.673217 + 40 H 2.637807 2.156143 3.426739 5.535007 4.697419 + 41 H 3.292446 2.155662 2.797488 4.857956 5.395418 + 42 H 3.205109 2.151133 2.876571 4.931495 5.272607 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283508 0.000000 + 38 S 4.866962 4.931142 0.000000 + 39 C 2.737074 2.720019 6.096635 0.000000 + 40 H 2.390849 3.775386 6.567904 1.092115 0.000000 + 41 H 3.563535 2.693979 6.580457 1.093912 1.771896 + 42 H 3.426087 2.854480 6.558960 1.094603 1.768053 + 41 42 + 41 H 0.000000 + 42 H 1.763051 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.776501 -1.580622 2.927371 + 2 6 0 -3.100866 -1.163941 2.849794 + 3 6 0 -3.660134 -0.855989 1.616043 + 4 6 0 -2.919261 -0.948211 0.437226 + 5 6 0 -1.585704 -1.332638 0.551807 + 6 6 0 -1.009923 -1.666287 1.770759 + 7 1 0 -1.333977 -1.837560 3.883557 + 8 1 0 -3.701157 -1.089618 3.750145 + 9 1 0 -4.694180 -0.539773 1.538978 + 10 1 0 0.024089 -1.983413 1.824526 + 11 53 0 -0.307683 -1.428027 -1.171880 + 12 6 0 -3.600115 -0.678655 -0.909914 + 13 8 0 -3.004096 -1.154302 -1.908524 + 14 8 0 -4.671578 -0.050062 -0.887909 + 15 6 0 1.762963 -1.013446 -0.832273 + 16 6 0 2.246018 -0.210121 0.127411 + 17 6 0 3.731533 -0.007414 0.115594 + 18 6 0 4.286269 1.276945 0.145826 + 19 6 0 4.593311 -1.105442 0.043095 + 20 6 0 5.662202 1.456872 0.081657 + 21 1 0 3.633642 2.141223 0.209438 + 22 6 0 5.971999 -0.925546 -0.013949 + 23 1 0 4.175743 -2.106312 0.039059 + 24 6 0 6.511616 0.355807 0.002472 + 25 1 0 6.073107 2.460900 0.093165 + 26 1 0 6.624653 -1.790755 -0.064108 + 27 1 0 7.586192 0.497507 -0.039791 + 28 6 0 0.225357 2.128081 -0.593638 + 29 6 0 0.121600 1.597486 0.692323 + 30 6 0 -1.036448 1.822677 1.431765 + 31 6 0 -2.078301 2.566778 0.888042 + 32 6 0 -2.000553 3.081563 -0.404465 + 33 6 0 -0.829633 2.849801 -1.132331 + 34 1 0 1.121143 1.959565 -1.181712 + 35 1 0 -1.140394 1.399719 2.425494 + 36 1 0 -2.977383 2.725350 1.475611 + 37 1 0 -0.741326 3.242181 -2.141208 + 38 16 0 1.446423 0.696251 1.471015 + 39 6 0 -3.142478 3.847096 -1.015575 + 40 1 0 -3.931949 4.032440 -0.284071 + 41 1 0 -2.805624 4.810633 -1.408982 + 42 1 0 -3.580464 3.289467 -1.849466 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2618426 0.1130415 0.1021393 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.7781044979 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.7411353436 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.7357625783 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.09D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.55D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999998 0.001781 -0.000026 -0.000207 Ang= 0.21 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38449200. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1710. + Iteration 1 A*A^-1 deviation from orthogonality is 4.73D-15 for 2393 2278. + Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1710. + Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 3017 2386. + Error on total polarization charges = 0.06466 + SCF Done: E(RwB97XD) = -8316.25175938 A.U. after 12 cycles + NFock= 12 Conv=0.97D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000009641 -0.000010392 0.000000911 + 2 6 0.000006557 0.000007607 0.000001823 + 3 6 -0.000000741 0.000011679 0.000002658 + 4 6 -0.000025399 -0.000057794 -0.000018950 + 5 6 -0.000016225 -0.000004633 0.000007622 + 6 6 0.000017982 0.000022821 -0.000018106 + 7 1 -0.000001137 0.000001475 0.000000388 + 8 1 0.000000985 -0.000000981 0.000000119 + 9 1 -0.000001869 -0.000000922 -0.000004408 + 10 1 0.000001915 -0.000004240 -0.000021220 + 11 53 0.000001874 0.000068860 0.000107032 + 12 6 0.000043598 0.000043663 -0.000023834 + 13 8 0.000058851 -0.000028501 0.000005829 + 14 8 -0.000034916 0.000021394 0.000020671 + 15 6 -0.000023834 -0.000035897 -0.000091591 + 16 6 -0.000033406 -0.000002491 -0.000010496 + 17 6 -0.000031216 0.000035290 0.000022053 + 18 6 0.000017241 -0.000002060 -0.000003967 + 19 6 0.000000697 0.000007166 -0.000010567 + 20 6 0.000002227 0.000000736 -0.000000125 + 21 1 0.000004329 -0.000009282 0.000002414 + 22 6 -0.000000695 -0.000003820 -0.000003192 + 23 1 0.000001672 -0.000002459 0.000007425 + 24 6 0.000004874 0.000000568 -0.000000212 + 25 1 0.000002338 0.000001451 -0.000000580 + 26 1 0.000000558 -0.000000779 -0.000003494 + 27 1 0.000001243 -0.000002292 0.000002570 + 28 6 -0.000026127 -0.000003009 -0.000035647 + 29 6 -0.000014492 -0.000057454 -0.000023054 + 30 6 0.000049915 0.000032830 0.000017368 + 31 6 0.000001101 0.000013805 -0.000005203 + 32 6 -0.000042745 -0.000062812 0.000004219 + 33 6 0.000025986 0.000013886 0.000000658 + 34 1 -0.000004297 -0.000004603 -0.000002377 + 35 1 -0.000006350 -0.000018445 -0.000012077 + 36 1 -0.000007262 -0.000006308 -0.000002146 + 37 1 -0.000005218 -0.000005024 -0.000010834 + 38 16 0.000028182 0.000013489 0.000095394 + 39 6 -0.000043351 -0.000051214 0.000012821 + 40 1 0.000019303 0.000015584 0.000000946 + 41 1 0.000015001 0.000029352 -0.000009433 + 42 1 0.000022489 0.000033757 -0.000001405 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000107032 RMS 0.000025897 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000269856 RMS 0.000042664 + Search for a local minimum. + Step number 36 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 + DE= -2.81D-07 DEPred=-7.21D-07 R= 3.90D-01 + Trust test= 3.90D-01 RLast= 6.13D-03 DXMaxT set to 5.00D-02 + ITU= 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 + ITU= -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00024 0.00456 0.00645 0.00909 0.01096 + Eigenvalues --- 0.01683 0.01705 0.01752 0.01765 0.01799 + Eigenvalues --- 0.01829 0.01872 0.01891 0.02050 0.02097 + Eigenvalues --- 0.02211 0.02301 0.02343 0.02398 0.02415 + Eigenvalues --- 0.02511 0.02548 0.02639 0.02695 0.02726 + Eigenvalues --- 0.02765 0.02832 0.02873 0.02911 0.02957 + Eigenvalues --- 0.02985 0.03463 0.04605 0.05578 0.05957 + Eigenvalues --- 0.06303 0.08617 0.10544 0.10696 0.11131 + Eigenvalues --- 0.11167 0.11187 0.11390 0.11590 0.11821 + Eigenvalues --- 0.12128 0.12202 0.12220 0.12233 0.12375 + Eigenvalues --- 0.12473 0.12599 0.12905 0.13616 0.14342 + Eigenvalues --- 0.14816 0.16676 0.17149 0.18327 0.18652 + Eigenvalues --- 0.18759 0.18884 0.19240 0.19368 0.19490 + Eigenvalues --- 0.19555 0.19764 0.19976 0.20440 0.21392 + Eigenvalues --- 0.21860 0.23483 0.24829 0.25960 0.27381 + Eigenvalues --- 0.28412 0.28938 0.30024 0.31634 0.32624 + Eigenvalues --- 0.32992 0.33312 0.34214 0.34684 0.35625 + Eigenvalues --- 0.36027 0.36039 0.36105 0.36153 0.36174 + Eigenvalues --- 0.36249 0.36269 0.36312 0.36333 0.36437 + Eigenvalues --- 0.36492 0.37010 0.38134 0.40087 0.40711 + Eigenvalues --- 0.42265 0.42546 0.42647 0.42866 0.44268 + Eigenvalues --- 0.47366 0.47685 0.47726 0.47791 0.48035 + Eigenvalues --- 0.48301 0.51640 0.51668 0.51767 0.54887 + Eigenvalues --- 0.56941 0.71550 0.78763 1.00572 3.62697 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 + RFO step: Lambda=-1.87152481D-06. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + RFO-DIIS uses 7 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 78 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.38985 0.00000 0.35701 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.25314 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.01729995 RMS(Int)= 0.00005095 + Iteration 2 RMS(Cart)= 0.00012696 RMS(Int)= 0.00000033 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000033 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62773 0.00003 -0.00003 0.00000 -0.00003 2.62769 + R2 2.62715 0.00002 0.00007 0.00000 0.00007 2.62722 + R3 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 + R4 2.62513 0.00002 -0.00000 0.00000 -0.00000 2.62512 + R5 2.04973 0.00000 0.00001 0.00000 0.00001 2.04973 + R6 2.63683 -0.00001 0.00006 0.00000 0.00006 2.63690 + R7 2.04857 0.00000 0.00001 0.00000 0.00001 2.04858 + R8 2.63160 -0.00008 0.00017 0.00000 0.00017 2.63177 + R9 2.89752 -0.00002 0.00020 0.00000 0.00020 2.89772 + R10 2.62440 -0.00004 -0.00004 0.00000 -0.00004 2.62436 + R11 4.05897 -0.00005 0.00085 0.00000 0.00085 4.05982 + R12 2.04636 0.00001 -0.00004 0.00000 -0.00004 2.04632 + R13 4.04189 -0.00007 0.00119 0.00000 0.00119 4.04307 + R14 2.37437 0.00002 -0.00006 0.00000 -0.00006 2.37431 + R15 2.34786 0.00004 0.00021 0.00000 0.00021 2.34807 + R16 2.53510 0.00000 -0.00010 0.00000 -0.00010 2.53500 + R17 2.83332 0.00001 -0.00020 0.00000 -0.00020 2.83312 + R18 3.41520 0.00001 0.00022 0.00000 0.00022 3.41541 + R19 2.64442 0.00000 0.00001 0.00000 0.00001 2.64443 + R20 2.64128 0.00001 0.00001 0.00000 0.00001 2.64129 + R21 2.62507 0.00001 -0.00001 0.00000 -0.00001 2.62507 + R22 2.05011 -0.00001 -0.00002 0.00000 -0.00002 2.05009 + R23 2.62964 -0.00000 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3.356531 + 10 H 2.149462 3.389333 3.858370 3.414586 2.152833 + 11 I 4.357904 4.904291 4.397948 3.105074 2.148363 + 12 C 4.343422 3.823737 2.532860 1.533407 2.573682 + 13 O 5.007924 4.759581 3.597463 2.356297 2.845902 + 14 O 5.027747 4.204324 2.818057 2.373574 3.638919 + 15 C 5.200121 6.107288 5.956338 4.855146 3.641454 + 16 C 5.097573 6.083249 6.131333 5.231997 4.020886 + 17 C 6.392078 7.459149 7.597069 6.729828 5.503239 + 18 C 7.267642 8.245864 8.364128 7.550650 6.443436 + 19 C 7.021586 8.201965 8.414426 7.531046 6.211447 + 20 C 8.536933 9.567327 9.733672 8.923189 7.785779 + 21 H 7.115739 7.960405 8.014520 7.250559 6.282484 + 22 C 8.328536 9.530031 9.778498 8.909051 7.597168 + 23 H 6.649779 7.869147 8.099714 7.207571 5.843952 + 24 C 9.014561 10.152575 10.378370 9.535740 8.296266 + 25 H 9.285326 10.252729 10.401249 9.626143 8.563806 + 26 H 8.936039 10.185981 10.473059 9.601231 8.254210 + 27 H 10.054675 11.208309 11.456597 10.620419 9.378081 + 28 C 5.519901 5.841648 5.406617 4.548558 4.097439 + 29 C 4.344458 4.781410 4.618640 3.986314 3.405861 + 30 C 3.805444 3.912464 3.758846 3.488511 3.315765 + 31 C 4.651119 4.359584 3.852677 3.640399 3.942406 + 32 C 5.761383 5.493443 4.755629 4.236064 4.547908 + 33 C 6.113912 6.129328 5.450038 4.642798 4.597378 + 34 H 6.178475 6.653490 6.249908 5.271476 4.635169 + 35 H 3.090433 3.253034 3.461664 3.528583 3.320571 + 36 H 4.713892 4.141694 3.647745 3.801017 4.375185 + 37 H 7.106180 7.103735 6.323042 5.420976 5.407220 + 38 S 4.216055 5.111652 5.345412 4.782249 3.766691 + 39 C 6.873814 6.363261 5.444918 5.032625 5.641592 + 40 H 6.840135 6.154041 5.272822 5.138280 5.916841 + 41 H 7.818077 7.375393 6.509923 6.068037 6.576460 + 42 H 7.088167 6.533945 5.444548 4.885572 5.591605 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144384 0.000000 + 8 H 3.390233 2.486139 0.000000 + 9 H 3.859489 4.297903 2.485559 0.000000 + 10 H 1.082863 2.470707 4.287626 4.942309 0.000000 + 11 I 3.035427 5.175595 5.988701 5.232693 3.066472 + 12 C 3.856454 5.427502 4.679284 2.685475 4.724187 + 13 O 4.216716 6.067198 5.702019 3.888015 4.878689 + 14 O 4.804935 6.090860 4.850856 2.475523 5.757096 + 15 C 3.864140 5.707394 7.136890 6.898723 3.325667 + 16 C 3.934896 5.447213 7.027202 7.095688 3.318809 + 17 C 5.298395 6.585695 8.354622 8.567900 4.545828 + 18 C 6.282108 7.446794 9.087425 9.272733 5.632543 + 19 C 5.901642 7.115685 9.097793 9.432104 4.994870 + 20 C 7.568400 8.633116 10.386294 10.652976 6.842566 + 21 H 6.211578 7.359733 8.770532 8.852600 5.721581 + 22 C 7.256639 8.348288 10.395375 10.793726 6.328580 + 23 H 5.496417 6.738228 8.779077 9.140178 4.533751 + 24 C 7.998689 9.041775 10.988661 11.353232 7.146418 + 25 H 8.377454 9.381289 11.035731 11.275526 7.714381 + 26 H 7.865984 8.902837 11.045624 11.509225 6.882695 + 27 H 9.059694 10.040155 12.027393 12.432259 8.188124 + 28 C 4.663584 6.206921 6.712906 6.021069 4.793816 + 29 C 3.634721 4.930220 5.606055 5.352213 3.769567 + 30 C 3.510715 4.435224 4.596941 4.359236 3.974659 + 31 C 4.462444 5.402016 4.946874 4.125032 5.105118 + 32 C 5.332785 6.587397 6.164329 4.944839 5.904666 + 33 C 5.396604 6.912717 6.937386 5.832012 5.748246 + 34 H 5.167575 6.815497 7.573398 6.925739 5.101538 + 35 H 3.128744 3.567662 3.814260 4.128328 3.622393 + 36 H 4.822094 5.435775 4.524236 3.687216 5.595685 + 37 H 6.311025 7.933714 7.930570 6.639973 6.625899 + 38 S 3.429091 4.480011 5.915521 6.269540 3.061646 + 39 C 6.551528 7.748668 6.925239 5.343513 7.228416 + 40 H 6.736946 7.681223 6.561562 5.005174 7.510288 + 41 H 7.452807 8.651762 7.926265 6.427593 8.051376 + 42 H 6.672893 8.045583 7.158645 5.281461 7.380502 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387084 0.000000 + 13 O 2.809208 1.256432 0.000000 + 14 O 4.585157 1.242544 2.245511 0.000000 + 15 C 2.139503 5.376097 4.890266 6.508157 0.000000 + 16 C 3.113543 5.958647 5.711146 6.995746 1.341463 + 17 C 4.471111 7.435292 7.126362 8.464102 2.404976 + 18 C 5.489769 8.193109 7.952558 9.112964 3.544427 + 19 C 5.060942 8.262943 7.845703 9.373793 2.963626 + 20 C 6.745826 9.555926 9.264055 10.485835 4.704199 + 21 H 5.490940 7.842470 7.704033 8.656347 3.811796 + 22 C 6.405766 9.619340 9.176732 10.716673 4.287806 + 23 H 4.696484 7.967805 7.503761 9.135114 2.788641 + 24 C 7.144898 10.205682 9.820319 11.225188 5.010807 + 25 H 7.575932 10.216970 9.968802 11.073953 5.611452 + 26 H 7.030856 10.322860 9.825273 11.461617 4.982156 + 27 H 8.202568 11.281455 10.877211 12.298009 6.066559 + 28 C 3.653937 4.781298 4.809413 5.393382 3.505722 + 29 C 3.576081 4.652716 4.910408 5.314026 3.435289 + 30 C 4.208511 4.263200 4.867152 4.685817 4.570956 + 31 C 4.810501 3.993744 4.722328 4.074182 5.511683 + 32 C 4.867887 4.124458 4.600928 4.154762 5.566656 + 33 C 4.315604 4.519695 4.640750 4.850129 4.656973 + 34 H 3.703370 5.451850 5.254143 6.173981 3.071204 + 35 H 4.623149 4.604389 5.331470 5.022926 4.972056 + 36 H 5.574687 4.169144 5.109927 3.983588 6.446644 + 37 H 4.803813 5.046585 4.982457 5.321938 5.106339 + 38 S 3.815044 5.747550 5.885889 6.599296 2.884974 + 39 C 5.977814 4.555230 5.073288 4.199368 6.893781 + 40 H 6.594038 4.751958 5.489570 4.182363 7.612650 + 41 H 6.718101 5.579925 5.988554 5.248495 7.414995 + 42 H 5.766972 4.092914 4.476273 3.669792 6.916180 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499223 0.000000 + 18 C 2.524409 1.399373 0.000000 + 19 C 2.513798 1.397713 2.404297 0.000000 + 20 C 3.801196 2.423402 1.389127 2.776631 0.000000 + 21 H 2.730984 2.152872 1.084861 3.389589 2.144706 + 22 C 3.796684 2.424738 2.778130 1.391542 2.404380 + 23 H 2.707309 2.146814 3.386791 1.084492 3.861084 + 24 C 4.304646 2.806007 2.412699 2.411846 1.392868 + 25 H 4.666760 3.402373 2.144124 3.861532 1.084923 + 26 H 4.659252 3.403344 3.862985 2.146523 3.390354 + 27 H 5.389295 3.890705 3.395781 3.396162 2.153325 + 28 C 3.169225 4.151931 4.191566 5.459155 5.493598 + 29 C 2.842027 3.986186 4.202846 5.260977 5.566106 + 30 C 4.069191 5.270028 5.498606 6.493791 6.840095 + 31 C 5.187737 6.393966 6.527314 7.656174 7.852307 + 32 C 5.391236 6.519392 6.546366 7.811505 7.828037 + 33 C 4.511153 5.508882 5.478397 6.798688 6.720716 + 34 H 2.771226 3.498253 3.467306 4.774259 4.703672 + 35 H 4.391961 5.572864 5.890151 6.698116 7.201516 + 36 H 6.133578 7.364890 7.519387 8.600403 8.838272 + 37 H 5.092108 5.952545 5.832662 7.200835 6.972191 + 38 S 1.807359 2.750240 3.188351 3.900491 4.505829 + 39 C 6.831733 7.946648 7.926370 9.230756 9.165527 + 40 H 7.496932 8.660669 8.664052 9.947512 9.923844 + 41 H 7.279462 8.249335 8.055668 9.569836 9.205066 + 42 H 7.064092 8.236441 8.334480 9.448804 9.586155 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862975 0.000000 + 23 H 4.285395 2.150211 0.000000 + 24 C 3.393108 1.390469 3.394085 0.000000 + 25 H 2.463077 3.389673 4.945988 2.152202 0.000000 + 26 H 4.947831 1.084922 2.471287 2.150557 4.290163 + 27 H 4.287949 2.152095 4.291540 1.084699 2.482355 + 28 C 3.475962 6.515650 5.818681 6.535113 5.868062 + 29 C 3.574532 6.404576 5.528276 6.537974 6.032423 + 30 C 4.831770 7.664249 6.672674 7.819244 7.259265 + 31 C 5.757605 8.814924 7.848562 8.906279 8.181118 + 32 C 5.726649 8.915937 8.069539 8.928170 8.090225 + 33 C 4.688394 7.837863 7.130775 7.808814 6.988630 + 34 H 2.841976 5.739344 5.221992 5.714731 5.096996 + 35 H 5.316151 7.876436 6.802150 8.101560 7.662217 + 36 H 6.749618 9.776019 8.746737 9.887138 9.154793 + 37 H 5.056383 8.155502 7.573212 8.059599 7.170910 + 38 S 2.908345 5.035383 4.169332 5.288260 5.141721 + 39 C 7.074352 10.317600 9.480932 10.293176 9.358754 + 40 H 7.799396 11.064829 10.165323 11.059134 10.116344 + 41 H 7.137318 10.558948 9.923592 10.399877 9.279111 + 42 H 7.563111 10.573157 9.617137 10.639312 9.846600 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482183 0.000000 + 28 C 7.506268 7.534517 0.000000 + 29 C 7.367072 7.572331 1.395259 0.000000 + 30 C 8.601123 8.845914 2.405867 1.391972 0.000000 + 31 C 9.773682 9.919236 2.774010 2.411773 1.391222 + 32 C 9.897251 9.915067 2.428732 2.811904 2.425983 + 33 C 8.825157 8.776850 1.386759 2.408692 2.770002 + 34 H 6.730803 6.691030 1.084728 2.154835 3.391799 + 35 H 8.763196 9.122035 3.392827 2.152643 1.084986 + 36 H 10.719409 10.898834 3.859602 3.389379 2.141226 + 37 H 9.133019 8.977025 2.137821 3.388084 3.856065 + 38 S 5.950457 6.329820 2.792590 1.781661 2.727874 + 39 C 11.298369 11.256391 3.803804 4.316014 3.811302 + 40 H 12.044353 12.033169 4.582944 4.828726 4.027527 + 41 H 11.570446 11.308023 4.128093 4.828041 4.487482 + 42 H 11.510659 11.616512 4.170628 4.796961 4.402549 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393137 0.000000 + 33 C 2.392062 1.398317 0.000000 + 34 H 3.858703 3.406964 2.144584 0.000000 + 35 H 2.146412 3.402457 3.854625 4.294078 0.000000 + 36 H 1.085672 2.148252 3.380974 4.944308 2.456905 + 37 H 3.379376 2.151360 1.086118 2.456548 4.940634 + 38 S 4.033727 4.592178 4.072914 2.954202 2.847338 + 39 C 2.529377 1.504475 2.520698 4.664712 4.673940 + 40 H 2.638811 2.156087 3.426348 5.534575 4.699214 + 41 H 3.293389 2.155821 2.796434 4.856840 5.397086 + 42 H 3.204900 2.150986 2.875440 4.929357 5.271874 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283522 0.000000 + 38 S 4.868389 4.930123 0.000000 + 39 C 2.738117 2.718592 6.096524 0.000000 + 40 H 2.392620 3.774073 6.569244 1.092065 0.000000 + 41 H 3.565182 2.691418 6.581222 1.093925 1.772128 + 42 H 3.426610 2.853112 6.556448 1.094649 1.768024 + 41 42 + 41 H 0.000000 + 42 H 1.762866 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.792029 -1.639946 2.902567 + 2 6 0 -3.115011 -1.217857 2.831209 + 3 6 0 -3.670805 -0.882522 1.603043 + 4 6 0 -2.927919 -0.952417 0.423917 + 5 6 0 -1.595705 -1.343396 0.532897 + 6 6 0 -1.023410 -1.703750 1.745851 + 7 1 0 -1.352103 -1.917999 3.854035 + 8 1 0 -3.716853 -1.160440 3.731767 + 9 1 0 -4.703616 -0.561208 1.530580 + 10 1 0 0.009689 -2.024465 1.795254 + 11 53 0 -0.314222 -1.404343 -1.190342 + 12 6 0 -3.605215 -0.650872 -0.918349 + 13 8 0 -3.009068 -1.107017 -1.925901 + 14 8 0 -4.674157 -0.018310 -0.884499 + 15 6 0 1.758707 -1.004543 -0.843070 + 16 6 0 2.244451 -0.221078 0.131485 + 17 6 0 3.730084 -0.019977 0.120368 + 18 6 0 4.286021 1.263129 0.173448 + 19 6 0 4.590658 -1.117054 0.023231 + 20 6 0 5.661835 1.443254 0.107390 + 21 1 0 3.634322 2.126463 0.256320 + 22 6 0 5.969259 -0.937100 -0.035617 + 23 1 0 4.172308 -2.117363 0.001133 + 24 6 0 6.510014 0.343315 0.003418 + 25 1 0 6.073579 2.446580 0.136739 + 26 1 0 6.621031 -1.801622 -0.105269 + 27 1 0 7.584524 0.485015 -0.040440 + 28 6 0 0.253708 2.148282 -0.551937 + 29 6 0 0.131305 1.586213 0.719221 + 30 6 0 -1.036482 1.794252 1.447630 + 31 6 0 -2.070460 2.552345 0.907553 + 32 6 0 -1.974413 3.097705 -0.370801 + 33 6 0 -0.793087 2.883380 -1.087616 + 34 1 0 1.157650 1.993457 -1.131207 + 35 1 0 -1.154539 1.346700 2.428932 + 36 1 0 -2.977785 2.696872 1.485961 + 37 1 0 -0.690718 3.300332 -2.085274 + 38 16 0 1.445198 0.662562 1.490499 + 39 6 0 -3.107415 3.876635 -0.981556 + 40 1 0 -3.907847 4.045243 -0.258031 + 41 1 0 -2.765281 4.848665 -1.348672 + 42 1 0 -3.532516 3.337598 -1.834189 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2616380 0.1130321 0.1021600 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.3245298209 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.2875837420 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.2822109906 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.58D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999966 -0.008074 0.000557 0.001690 Ang= -0.95 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38427723. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1514. + Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 2407 2304. + Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3570. + Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2994 2392. + Error on total polarization charges = 0.06469 + SCF Done: E(RwB97XD) = -8316.25176332 A.U. after 15 cycles + NFock= 15 Conv=0.34D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000018134 -0.000014543 0.000000661 + 2 6 0.000016452 -0.000000354 -0.000004731 + 3 6 0.000012722 0.000005532 -0.000009935 + 4 6 -0.000036705 -0.000045814 -0.000011025 + 5 6 -0.000002207 0.000046436 -0.000013442 + 6 6 0.000037668 0.000054287 -0.000009045 + 7 1 -0.000002502 0.000002278 0.000000183 + 8 1 0.000000256 -0.000000841 -0.000003421 + 9 1 -0.000002034 -0.000004667 -0.000012959 + 10 1 0.000028947 0.000004236 -0.000019690 + 11 53 -0.000034357 0.000015188 0.000028511 + 12 6 0.000027977 0.000065249 0.000034362 + 13 8 0.000015397 -0.000011283 0.000010045 + 14 8 -0.000035666 0.000050460 -0.000043414 + 15 6 -0.000022512 -0.000037107 -0.000069624 + 16 6 0.000021914 -0.000025264 0.000014152 + 17 6 -0.000013610 0.000015490 -0.000007971 + 18 6 0.000019744 -0.000010844 0.000011547 + 19 6 0.000001787 0.000002312 0.000001778 + 20 6 -0.000005324 0.000001459 0.000012237 + 21 1 0.000001615 0.000003080 -0.000001580 + 22 6 0.000010801 0.000006274 0.000001125 + 23 1 -0.000005874 0.000002861 0.000005543 + 24 6 0.000004645 -0.000011305 -0.000004182 + 25 1 0.000003590 -0.000003045 0.000002065 + 26 1 0.000002097 -0.000004445 0.000001781 + 27 1 0.000002186 -0.000004088 0.000001847 + 28 6 0.000011706 -0.000072441 0.000043593 + 29 6 0.000059017 0.000043131 -0.000063391 + 30 6 -0.000058602 0.000093176 0.000040548 + 31 6 0.000019931 -0.000042489 0.000042333 + 32 6 0.000083529 0.000002315 -0.000200991 + 33 6 -0.000065101 0.000049850 0.000040247 + 34 1 0.000000469 -0.000020160 -0.000015875 + 35 1 -0.000012315 -0.000006019 0.000011001 + 36 1 -0.000020460 -0.000009440 -0.000003570 + 37 1 0.000002882 -0.000025805 -0.000002654 + 38 16 -0.000000532 -0.000061987 0.000061560 + 39 6 -0.000088072 -0.000126292 0.000055274 + 40 1 -0.000008305 0.000043001 0.000028620 + 41 1 0.000019078 0.000015745 0.000024387 + 42 1 0.000027899 0.000015873 0.000024100 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000200991 RMS 0.000036695 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000413420 RMS 0.000079318 + Search for a local minimum. + Step number 37 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + DE= -3.94D-06 DEPred=-4.78D-06 R= 8.24D-01 + TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 8.4090D-02 6.5949D-02 + Trust test= 8.24D-01 RLast= 2.20D-02 DXMaxT set to 6.59D-02 + ITU= 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 + ITU= 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00010 0.00517 0.00712 0.00941 0.01232 + Eigenvalues --- 0.01684 0.01704 0.01756 0.01763 0.01786 + Eigenvalues --- 0.01846 0.01877 0.01896 0.02038 0.02090 + Eigenvalues --- 0.02177 0.02319 0.02328 0.02413 0.02435 + Eigenvalues --- 0.02517 0.02547 0.02634 0.02708 0.02736 + Eigenvalues --- 0.02759 0.02824 0.02874 0.02915 0.02944 + Eigenvalues --- 0.02957 0.03365 0.04384 0.05607 0.05956 + Eigenvalues --- 0.06542 0.08760 0.10542 0.10696 0.11140 + Eigenvalues --- 0.11152 0.11175 0.11386 0.11588 0.11816 + Eigenvalues --- 0.12127 0.12192 0.12233 0.12247 0.12469 + Eigenvalues --- 0.12549 0.12652 0.13004 0.13667 0.14374 + Eigenvalues --- 0.14816 0.16032 0.17233 0.17918 0.18654 + Eigenvalues --- 0.18742 0.19206 0.19228 0.19396 0.19471 + Eigenvalues --- 0.19584 0.19604 0.19730 0.20561 0.21044 + Eigenvalues --- 0.21807 0.23539 0.24721 0.26283 0.27244 + Eigenvalues --- 0.28250 0.28829 0.29217 0.31575 0.32643 + Eigenvalues --- 0.33050 0.33354 0.34238 0.34684 0.35553 + Eigenvalues --- 0.35998 0.36033 0.36100 0.36155 0.36172 + Eigenvalues --- 0.36240 0.36248 0.36274 0.36328 0.36378 + Eigenvalues --- 0.36476 0.36984 0.37514 0.40009 0.40588 + Eigenvalues --- 0.42280 0.42549 0.42714 0.42957 0.43118 + Eigenvalues --- 0.47309 0.47524 0.47765 0.47791 0.48032 + Eigenvalues --- 0.48197 0.51635 0.51693 0.51750 0.54741 + Eigenvalues --- 0.57427 0.70297 0.78746 0.97933 3.67458 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 + RFO step: Lambda=-1.32951840D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + RFO-DIIS uses 8 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 12 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.38752 0.00000 0.00000 0.05297 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.55951 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00676418 RMS(Int)= 0.00000798 + Iteration 2 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000005 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62769 0.00001 -0.00002 0.00000 -0.00002 2.62768 + R2 2.62722 0.00001 0.00003 0.00000 0.00003 2.62725 + R3 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 + R4 2.62512 0.00003 -0.00000 0.00000 -0.00000 2.62512 + R5 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 + R6 2.63690 -0.00002 0.00002 0.00000 0.00002 2.63692 + R7 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 + R8 2.63177 -0.00002 0.00008 0.00000 0.00008 2.63185 + R9 2.89772 0.00003 0.00008 0.00000 0.00008 2.89780 + R10 2.62436 -0.00003 -0.00001 0.00000 -0.00001 2.62436 + R11 4.05982 -0.00010 0.00034 0.00000 0.00034 4.06016 + R12 2.04632 0.00003 -0.00001 0.00000 -0.00001 2.04630 + R13 4.04307 -0.00006 0.00043 0.00000 0.00043 4.04350 + R14 2.37431 -0.00000 -0.00002 0.00000 -0.00002 2.37429 + R15 2.34807 0.00004 0.00008 0.00000 0.00008 2.34815 + R16 2.53500 0.00003 -0.00003 0.00000 -0.00003 2.53496 + R17 2.83312 0.00002 -0.00007 0.00000 -0.00007 2.83305 + R18 3.41541 0.00005 0.00013 0.00000 0.00013 3.41554 + R19 2.64443 0.00001 0.00001 0.00000 0.00001 2.64444 + R20 2.64129 -0.00000 0.00001 0.00000 0.00001 2.64130 + R21 2.62507 0.00000 -0.00000 0.00000 -0.00000 2.62507 + R22 2.05009 0.00000 -0.00001 0.00000 -0.00001 2.05008 + R23 2.62963 0.00001 0.00000 0.00000 0.00000 2.62963 + R24 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 + R25 2.63214 0.00000 -0.00001 0.00000 -0.00001 2.63213 + R26 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 + R27 2.62760 -0.00001 0.00002 0.00000 0.00002 2.62763 + R28 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 + R29 2.04978 0.00000 -0.00000 0.00000 -0.00000 2.04978 + R30 2.63666 -0.00004 0.00019 0.00000 0.00019 2.63685 + R31 2.62059 0.00009 -0.00025 0.00000 -0.00025 2.62035 + R32 2.04984 0.00001 -0.00001 0.00000 -0.00001 2.04983 + R33 2.63045 0.00005 -0.00025 0.00000 -0.00025 2.63020 + R34 3.36685 0.00001 0.00014 0.00000 0.00014 3.36700 + R35 2.62903 -0.00011 0.00018 0.00000 0.00018 2.62921 + R36 2.05033 0.00001 -0.00000 0.00000 -0.00000 2.05032 + R37 2.63265 -0.00002 -0.00021 0.00000 -0.00021 2.63244 + R38 2.05162 0.00002 -0.00001 0.00000 -0.00001 2.05161 + R39 2.64244 -0.00001 0.00019 0.00000 0.00019 2.64262 + R40 2.84305 -0.00000 -0.00001 0.00000 -0.00001 2.84304 + R41 2.05246 -0.00001 0.00002 0.00000 0.00002 2.05248 + R42 2.06370 0.00002 -0.00003 0.00000 -0.00003 2.06368 + R43 2.06722 0.00002 0.00000 0.00000 0.00000 2.06722 + R44 2.06859 -0.00003 0.00003 0.00000 0.00003 2.06862 + A1 2.09121 -0.00001 0.00001 0.00000 0.00001 2.09122 + A2 2.10458 0.00000 -0.00000 0.00000 -0.00000 2.10458 + A3 2.08739 0.00001 -0.00001 0.00000 -0.00001 2.08738 + A4 2.09360 0.00002 -0.00006 0.00000 -0.00006 2.09354 + A5 2.09598 -0.00001 0.00003 0.00000 0.00003 2.09602 + A6 2.09355 -0.00001 0.00002 0.00000 0.00002 2.09357 + A7 2.11998 -0.00002 0.00006 0.00000 0.00006 2.12004 + A8 2.10811 0.00001 0.00001 0.00000 0.00001 2.10811 + A9 2.05509 0.00000 -0.00007 0.00000 -0.00007 2.05502 + A10 2.04566 -0.00002 0.00002 0.00000 0.00002 2.04568 + A11 2.08827 0.00012 -0.00009 0.00000 -0.00009 2.08818 + A12 2.14865 -0.00010 0.00009 0.00000 0.00009 2.14874 + A13 2.13577 0.00007 -0.00011 0.00000 -0.00011 2.13567 + A14 2.11273 -0.00006 -0.00009 0.00000 -0.00009 2.11265 + A15 2.03466 -0.00001 0.00019 0.00000 0.00019 2.03485 + A16 2.07939 -0.00004 0.00009 0.00000 0.00009 2.07948 + A17 2.09796 0.00004 -0.00009 0.00000 -0.00009 2.09787 + A18 2.10581 0.00001 0.00000 0.00000 0.00000 2.10581 + A19 2.02911 -0.00015 0.00108 0.00000 0.00108 2.03019 + A20 2.00533 -0.00009 -0.00005 0.00000 -0.00005 2.00528 + A21 2.04457 0.00011 -0.00002 0.00000 -0.00002 2.04456 + A22 2.23300 -0.00003 0.00007 0.00000 0.00007 2.23307 + A23 2.18694 -0.00036 -0.00018 0.00000 -0.00018 2.18676 + A24 2.01725 0.00010 -0.00012 0.00000 -0.00012 2.01714 + A25 2.30728 -0.00012 -0.00062 0.00000 -0.00062 2.30666 + A26 1.95866 0.00002 0.00073 0.00000 0.00073 1.95939 + A27 2.11342 0.00001 -0.00013 0.00000 -0.00013 2.11329 + A28 2.10058 0.00000 0.00012 0.00000 0.00012 2.10070 + A29 2.06886 -0.00002 -0.00001 0.00000 -0.00001 2.06886 + A30 2.10663 0.00001 0.00001 0.00000 0.00001 2.10664 + A31 2.08740 -0.00000 -0.00002 0.00000 -0.00002 2.08738 + A32 2.08910 -0.00001 0.00001 0.00000 0.00001 2.08911 + A33 2.10762 0.00001 -0.00001 0.00000 -0.00001 2.10761 + A34 2.08046 -0.00001 0.00003 0.00000 0.00003 2.08049 + A35 2.09508 0.00000 -0.00002 0.00000 -0.00002 2.09506 + A36 2.09932 0.00000 -0.00000 0.00000 -0.00000 2.09932 + A37 2.08806 0.00000 -0.00001 0.00000 -0.00001 2.08805 + A38 2.09580 -0.00000 0.00001 0.00000 0.00001 2.09581 + A39 2.09807 0.00000 0.00001 0.00000 0.00001 2.09808 + A40 2.08844 0.00000 0.00001 0.00000 0.00001 2.08845 + A41 2.09665 -0.00000 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0.00012 0.01926 + D79 3.13194 -0.00002 -0.00025 0.00000 -0.00025 3.13169 + D80 -3.09702 0.00003 0.00040 0.00000 0.00040 -3.09662 + D81 0.01578 0.00001 0.00003 0.00000 0.00003 0.01581 + D82 -0.02251 -0.00001 -0.00038 0.00000 -0.00038 -0.02289 + D83 3.10244 0.00000 -0.00092 0.00000 -0.00092 3.10153 + D84 -3.13517 0.00000 -0.00001 0.00000 -0.00001 -3.13518 + D85 -0.01022 0.00002 -0.00054 0.00000 -0.00054 -0.01076 + D86 0.00360 0.00001 0.00033 0.00000 0.00033 0.00393 + D87 -3.13806 -0.00001 0.00022 0.00000 0.00022 -3.13784 + D88 -3.12153 0.00000 0.00085 0.00000 0.00085 -3.12068 + D89 0.01999 -0.00002 0.00074 0.00000 0.00074 0.02073 + D90 0.12404 0.00002 -0.00015 0.00000 -0.00015 0.12390 + D91 2.23284 -0.00001 0.00011 0.00000 0.00011 2.23295 + D92 -1.97040 -0.00002 0.00002 0.00000 0.00002 -1.97038 + D93 -3.03461 0.00003 -0.00069 0.00000 -0.00069 -3.03530 + D94 -0.92581 0.00001 -0.00043 0.00000 -0.00043 -0.92624 + D95 1.15413 -0.00001 -0.00052 0.00000 -0.00052 1.15361 + Item Value Threshold Converged? + Maximum Force 0.000413 0.000450 YES + RMS Force 0.000079 0.000300 YES + Maximum Displacement 0.023777 0.001800 NO + RMS Displacement 0.006774 0.001200 NO + Predicted change in Energy=-4.013451D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.340440 -3.019853 2.174908 + 2 6 0 -2.695303 -2.744923 2.324127 + 3 6 0 -3.377827 -2.059523 1.327065 + 4 6 0 -2.732981 -1.628266 0.167184 + 5 6 0 -1.368385 -1.886743 0.063643 + 6 6 0 -0.668656 -2.588053 1.036869 + 7 1 0 -0.800802 -3.566705 2.940339 + 8 1 0 -3.222388 -3.074241 3.213085 + 9 1 0 -4.436193 -1.846326 1.425052 + 10 1 0 0.388110 -2.792150 0.917829 + 11 53 0 -0.234993 -1.196594 -1.626135 + 12 6 0 -3.542945 -0.946255 -0.941999 + 13 8 0 -2.997553 -0.950208 -2.073868 + 14 8 0 -4.653908 -0.484827 -0.630769 + 15 6 0 1.819895 -0.724526 -1.261407 + 16 6 0 2.319504 -0.286897 -0.095926 + 17 6 0 3.776635 0.065489 -0.108020 + 18 6 0 4.225353 1.300188 0.374086 + 19 6 0 4.714769 -0.826207 -0.635650 + 20 6 0 5.570386 1.641044 0.307934 + 21 1 0 3.512976 2.002413 0.793984 + 22 6 0 6.063209 -0.487758 -0.695247 + 23 1 0 4.381578 -1.793901 -0.994363 + 24 6 0 6.495859 0.747776 -0.226520 + 25 1 0 5.897382 2.608316 0.674706 + 26 1 0 6.776890 -1.195697 -1.103339 + 27 1 0 7.546899 1.012232 -0.270667 + 28 6 0 0.096261 1.948337 0.214074 + 29 6 0 0.122395 0.962074 1.200803 + 30 6 0 -0.997187 0.772311 2.005630 + 31 6 0 -2.130714 1.557758 1.821355 + 32 6 0 -2.182318 2.527823 0.822939 + 33 6 0 -1.047545 2.709338 0.026128 + 34 1 0 0.961281 2.106504 -0.421022 + 35 1 0 -0.999151 -0.004276 2.763323 + 36 1 0 -2.998335 1.389853 2.451995 + 37 1 0 -1.059954 3.461540 -0.757270 + 38 16 0 1.566214 -0.029743 1.526794 + 39 6 0 -3.421565 3.346572 0.583454 + 40 1 0 -4.174060 3.160870 1.352766 + 41 1 0 -3.192825 4.416297 0.576983 + 42 1 0 -3.865209 3.102492 -0.387062 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390506 0.000000 + 3 C 2.406660 1.389152 0.000000 + 4 C 2.811875 2.429145 1.395397 0.000000 + 5 C 2.396280 2.758074 2.379905 1.392715 0.000000 + 6 C 1.390279 2.406021 2.775458 2.437003 1.388750 + 7 H 1.084500 2.155035 3.393421 3.896312 3.379319 + 8 H 2.149999 1.084673 2.147297 3.407033 3.842716 + 9 H 3.394574 2.155576 1.084063 2.128547 3.356563 + 10 H 2.149414 3.389298 3.858302 3.414572 2.152828 + 11 I 4.358235 4.904592 4.398118 3.105202 2.148542 + 12 C 4.343494 3.823778 2.532840 1.533449 2.573819 + 13 O 5.008148 4.759697 3.597434 2.356284 2.846092 + 14 O 5.027648 4.204233 2.818007 2.373635 3.638989 + 15 C 5.202355 6.109425 5.958080 4.856572 3.643025 + 16 C 5.101071 6.086612 6.134059 5.234129 4.023120 + 17 C 6.396526 7.463226 7.600096 6.731986 5.505625 + 18 C 7.272123 8.249913 8.366850 7.552289 6.445371 + 19 C 7.026868 8.206761 8.418042 7.533712 6.214379 + 20 C 8.542193 9.572009 9.736700 8.924914 7.787907 + 21 H 7.119393 7.963747 8.016649 7.251668 6.283838 + 22 C 8.334465 9.535353 9.782298 8.911650 7.600109 + 23 H 6.654977 7.873948 8.103576 7.210657 5.847227 + 24 C 9.020502 10.157864 10.381918 9.537927 8.298868 + 25 H 9.290477 10.257290 10.404028 9.627532 8.565648 + 26 H 8.942343 10.191666 10.477181 9.604113 8.257414 + 27 H 10.060981 11.213914 11.460281 10.622611 9.380730 + 28 C 5.530993 5.854216 5.419500 4.560581 4.107999 + 29 C 4.352529 4.789896 4.625748 3.991416 3.410472 + 30 C 3.811428 3.918670 3.761273 3.486493 3.313559 + 31 C 4.658761 4.368593 3.858022 3.640021 3.941483 + 32 C 5.771766 5.506230 4.767297 4.243385 4.552737 + 33 C 6.125902 6.143686 5.464859 4.655685 4.607419 + 34 H 6.190016 6.666543 6.264139 5.286025 4.648469 + 35 H 3.091345 3.252841 3.456151 3.519013 3.311841 + 36 H 4.719205 4.147837 3.647969 3.794709 4.370017 + 37 H 7.119324 7.119659 6.340277 5.436888 5.419701 + 38 S 4.220124 5.115513 5.348218 4.784025 3.768439 + 39 C 6.884415 6.376811 5.457173 5.039488 5.645648 + 40 H 6.848843 6.165116 5.280828 5.139858 5.917098 + 41 H 7.828219 7.388038 6.521739 6.075864 6.581824 + 42 H 7.100793 6.550686 5.460968 4.895835 5.597298 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144392 0.000000 + 8 H 3.390257 2.486160 0.000000 + 9 H 3.859427 4.297890 2.485590 0.000000 + 10 H 1.082857 2.470626 4.287595 4.942242 0.000000 + 11 I 3.035756 5.175930 5.989002 5.232780 3.066889 + 12 C 3.856548 5.427582 4.679295 2.685321 4.724350 + 13 O 4.216988 6.067458 5.702099 3.887821 4.879110 + 14 O 4.804874 6.090747 4.850724 2.475374 5.757069 + 15 C 3.866225 5.709702 7.139107 6.900299 3.327784 + 16 C 3.937975 5.450904 7.030747 7.098214 3.321788 + 17 C 5.302138 6.590770 8.359065 8.570641 4.549787 + 18 C 6.285621 7.452150 9.091996 9.275099 5.636251 + 19 C 5.906157 7.121766 9.103015 9.435425 4.999820 + 20 C 7.572466 8.639573 10.391664 10.655577 6.846982 + 21 H 6.214292 7.364142 8.774371 8.854396 5.724330 + 22 C 7.261506 8.355360 10.401311 10.797167 6.333955 + 23 H 5.501040 6.744018 8.784201 9.143817 4.538806 + 24 C 8.003385 9.049033 10.994681 11.356355 7.151587 + 25 H 8.381305 9.387739 11.041061 11.277838 7.718563 + 26 H 7.871169 8.910355 11.051968 11.513006 6.888417 + 27 H 9.064604 10.047951 12.033841 12.435486 8.193540 + 28 C 4.673428 6.217148 6.725607 6.033993 4.801318 + 29 C 3.640885 4.938432 5.615041 5.358929 3.774238 + 30 C 3.512617 4.442894 4.604935 4.361317 3.975895 + 31 C 4.465510 5.411184 4.958234 4.130385 5.107106 + 32 C 5.339394 6.598123 6.178807 4.957385 5.909163 + 33 C 5.406248 6.924032 6.952440 5.847564 5.755224 + 34 H 5.178900 6.825612 7.586167 6.940142 5.110563 + 35 H 3.125024 3.572335 3.817035 4.122788 3.619749 + 36 H 4.822212 5.443813 4.534048 3.687127 5.595608 + 37 H 6.322153 7.945797 7.947091 6.658450 6.634114 + 38 S 3.432146 4.484526 5.919734 6.272099 3.064255 + 39 C 6.557734 7.759942 6.941287 5.357607 7.232519 + 40 H 6.740754 7.691522 6.575947 5.014574 7.512723 + 41 H 7.459480 8.662305 7.940910 6.440934 8.056114 + 42 H 6.680407 8.058559 7.178183 5.300998 7.385138 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387220 0.000000 + 13 O 2.809433 1.256422 0.000000 + 14 O 4.585214 1.242586 2.245579 0.000000 + 15 C 2.139728 5.376917 4.890688 6.508862 0.000000 + 16 C 3.113606 5.959774 5.711684 6.996693 1.341446 + 17 C 4.471094 7.436087 7.126417 8.464643 2.404840 + 18 C 5.489034 8.192987 7.951550 9.112481 3.544085 + 19 C 5.061461 8.264266 7.846258 9.374896 2.963479 + 20 C 6.745015 9.555587 9.262675 10.485069 4.703715 + 21 H 5.489799 7.841830 7.702567 8.655304 3.811477 + 22 C 6.405962 9.620255 9.176703 10.717312 4.287460 + 23 H 4.697726 7.969900 7.505246 9.137061 2.788744 + 24 C 7.144498 10.205843 9.819405 11.224973 5.010320 + 25 H 7.574776 10.216089 9.966826 11.072558 5.610907 + 26 H 7.031345 10.324110 9.825575 11.462626 4.981846 + 27 H 8.202075 11.281444 10.876037 12.297583 6.066009 + 28 C 3.658783 4.791554 4.817461 5.403532 3.506017 + 29 C 3.574794 4.654893 4.910638 5.316131 3.433454 + 30 C 4.200863 4.257096 4.859099 4.680022 4.566180 + 31 C 4.802645 3.987556 4.713180 4.068363 5.506319 + 32 C 4.864290 4.127411 4.599217 4.159097 5.562371 + 33 C 4.318162 4.530745 4.648096 4.862105 4.655253 + 34 H 3.714004 5.466150 5.267614 6.187838 3.075418 + 35 H 4.612256 4.592126 5.318536 5.010793 4.966310 + 36 H 5.563894 4.156103 5.095029 3.969733 6.440132 + 37 H 4.809750 5.062412 4.995122 5.339131 5.105960 + 38 S 3.814034 5.747908 5.885576 6.599402 2.884640 + 39 C 5.973013 4.557423 5.069859 4.203883 6.888414 + 40 H 6.586167 4.746865 5.479685 4.178011 7.606425 + 41 H 6.716178 5.584518 5.988699 5.254945 7.411821 + 42 H 5.761590 4.099288 4.474653 3.681073 6.908759 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499184 0.000000 + 18 C 2.524284 1.399378 0.000000 + 19 C 2.513852 1.397716 2.404298 0.000000 + 20 C 3.801091 2.423414 1.389126 2.776645 0.000000 + 21 H 2.730798 2.152860 1.084858 3.389580 2.144707 + 22 C 3.796690 2.424735 2.778118 1.391542 2.404381 + 23 H 2.707471 2.146832 3.386805 1.084492 3.861099 + 24 C 4.304595 2.806018 2.412692 2.411864 1.392864 + 25 H 4.666620 3.402382 2.144120 3.861549 1.084926 + 26 H 4.659301 3.403348 3.862973 2.146532 3.390345 + 27 H 5.389242 3.890715 3.395775 3.396179 2.153320 + 28 C 3.167835 4.146566 4.182715 5.454424 5.483546 + 29 C 2.840550 3.983761 4.199054 5.259316 5.562267 + 30 C 4.066805 5.268443 5.496865 6.492924 6.838851 + 31 C 5.184897 6.391097 6.523842 7.653809 7.848841 + 32 C 5.388261 6.514514 6.539634 7.806843 7.820231 + 33 C 4.508807 5.502785 5.469025 6.792812 6.709521 + 34 H 2.771070 3.491409 3.454926 4.768179 4.689550 + 35 H 4.389607 5.572936 5.891140 6.699065 7.203806 + 36 H 6.130482 7.362597 7.517142 8.598631 8.836462 + 37 H 5.090077 5.945357 5.821158 7.193538 6.957748 + 38 S 1.807427 2.750936 3.188804 3.901784 4.506721 + 39 C 6.828142 7.940889 7.918768 9.224870 9.156413 + 40 H 7.493476 8.656144 8.658528 9.942930 9.917448 + 41 H 7.277267 8.244521 8.048644 9.564746 9.196101 + 42 H 7.058569 8.227943 8.323752 9.439942 9.573364 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862959 0.000000 + 23 H 4.285401 2.150201 0.000000 + 24 C 3.393101 1.390480 3.394096 0.000000 + 25 H 2.463075 3.389682 4.946006 2.152207 0.000000 + 26 H 4.947816 1.084922 2.471284 2.150552 4.290162 + 27 H 4.287945 2.152109 4.291547 1.084699 2.482361 + 28 C 3.466000 6.508909 5.816236 6.526126 5.856685 + 29 C 3.569852 6.402366 5.527639 6.534846 6.028049 + 30 C 4.829369 7.663662 6.672070 7.818493 7.257917 + 31 C 5.753646 8.812366 7.846771 8.903236 8.177334 + 32 C 5.719551 8.909957 8.066263 8.920800 8.081460 + 33 C 4.678429 7.829727 7.127127 7.798365 6.975878 + 34 H 2.828113 5.730190 5.219225 5.702239 5.081096 + 35 H 5.316426 7.878603 6.802588 8.104314 7.664863 + 36 H 6.746955 9.774566 8.745101 9.885668 9.152988 + 37 H 5.044514 8.144952 7.568760 8.045900 7.154234 + 38 S 2.908015 5.036885 4.170702 5.289616 5.142414 + 39 C 7.066749 10.310097 9.476444 10.284215 9.348589 + 40 H 7.793894 11.059319 10.161580 11.052798 10.109353 + 41 H 7.130336 10.551895 9.920043 10.391066 9.268776 + 42 H 7.552659 10.562120 9.610046 10.626485 9.832586 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482178 0.000000 + 28 C 7.500088 7.524843 0.000000 + 29 C 7.365280 7.569082 1.395360 0.000000 + 30 C 8.600873 8.845366 2.405896 1.391841 0.000000 + 31 C 9.771425 9.916165 2.774044 2.411726 1.391318 + 32 C 9.891539 9.907100 2.428671 2.811770 2.425925 + 33 C 8.817413 8.765427 1.386629 2.408641 2.770025 + 34 H 6.722455 6.677604 1.084722 2.154940 3.391800 + 35 H 8.765693 9.125423 3.392830 2.152479 1.084984 + 36 H 10.718232 10.897589 3.859627 3.389311 2.141306 + 37 H 9.122814 8.961796 2.137785 3.388115 3.856099 + 38 S 5.952158 6.331284 2.792274 1.781737 2.728297 + 39 C 11.290968 11.246593 3.803499 4.315854 3.811431 + 40 H 12.038913 12.026348 4.582848 4.828801 4.027898 + 41 H 11.563441 11.298134 4.128028 4.828197 4.487815 + 42 H 11.499642 11.602540 4.169735 4.796216 4.402303 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393026 0.000000 + 33 C 2.392118 1.398415 0.000000 + 34 H 3.858731 3.406928 2.144465 0.000000 + 35 H 2.146553 3.402425 3.854644 4.294035 0.000000 + 36 H 1.085664 2.148181 3.381044 4.944327 2.457083 + 37 H 3.379381 2.151415 1.086127 2.456536 4.940663 + 38 S 4.034130 4.592173 4.072629 2.953555 2.847938 + 39 C 2.529536 1.504472 2.520446 4.664341 4.674195 + 40 H 2.639092 2.156039 3.426215 5.534414 4.699773 + 41 H 3.293597 2.155911 2.796315 4.856722 5.397569 + 42 H 3.204962 2.150923 2.874809 4.928301 5.271739 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283525 0.000000 + 38 S 4.868918 4.929783 0.000000 + 39 C 2.738489 2.718081 6.096502 0.000000 + 40 H 2.393143 3.773634 6.569707 1.092051 0.000000 + 41 H 3.565509 2.690898 6.581631 1.093926 1.772218 + 42 H 3.427076 2.852267 6.555464 1.094667 1.767993 + 41 42 + 41 H 0.000000 + 42 H 1.762828 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.798370 -1.662600 2.892692 + 2 6 0 -3.120896 -1.238737 2.823623 + 3 6 0 -3.675238 -0.892923 1.597710 + 4 6 0 -2.931424 -0.954052 0.418669 + 5 6 0 -1.599672 -1.347326 0.525567 + 6 6 0 -1.028817 -1.717821 1.736139 + 7 1 0 -1.359499 -1.948683 3.842265 + 8 1 0 -3.723466 -1.187971 3.724093 + 9 1 0 -4.707608 -0.569818 1.526933 + 10 1 0 0.003983 -2.039719 1.783959 + 11 53 0 -0.316746 -1.395181 -1.197234 + 12 6 0 -3.607192 -0.640047 -0.921557 + 13 8 0 -3.010881 -1.088535 -1.932432 + 14 8 0 -4.675161 -0.006022 -0.883162 + 15 6 0 1.757061 -1.001267 -0.847101 + 16 6 0 2.243868 -0.225458 0.133008 + 17 6 0 3.729550 -0.025000 0.122148 + 18 6 0 4.285984 1.257506 0.183931 + 19 6 0 4.589632 -1.121593 0.015608 + 20 6 0 5.661751 1.437706 0.117129 + 21 1 0 3.634671 2.120391 0.274143 + 22 6 0 5.968202 -0.941619 -0.043950 + 23 1 0 4.170953 -2.121589 -0.013376 + 24 6 0 6.509425 0.338319 0.003691 + 25 1 0 6.073841 2.440672 0.153272 + 26 1 0 6.619610 -1.805783 -0.121044 + 27 1 0 7.583907 0.480021 -0.040802 + 28 6 0 0.264789 2.155992 -0.535663 + 29 6 0 0.135173 1.581846 0.729480 + 30 6 0 -1.036357 1.783393 1.453439 + 31 6 0 -2.067257 2.546913 0.914876 + 32 6 0 -1.964123 3.104008 -0.357731 + 33 6 0 -0.778800 2.896306 -1.070076 + 34 1 0 1.171850 2.006369 -1.111402 + 35 1 0 -1.159857 1.326443 2.429726 + 36 1 0 -2.977744 2.686112 1.489596 + 37 1 0 -0.670971 3.322697 -2.063169 + 38 16 0 1.444759 0.649506 1.497800 + 39 6 0 -3.093667 3.888110 -0.968265 + 40 1 0 -3.898558 4.049764 -0.248130 + 41 1 0 -2.749758 4.863514 -1.324617 + 42 1 0 -3.513349 3.356598 -1.828299 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2615533 0.1130279 0.1021628 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.1188320969 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.0818961657 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.0765236483 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.59D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999995 -0.003108 0.000219 0.000670 Ang= -0.37 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38213283. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 594. + Iteration 1 A*A^-1 deviation from orthogonality is 5.27D-15 for 2427 135. + Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 594. + Iteration 1 A^-1*A deviation from orthogonality is 4.09D-15 for 2472 114. + Error on total polarization charges = 0.06470 + SCF Done: E(RwB97XD) = -8316.25176421 A.U. after 14 cycles + NFock= 14 Conv=0.35D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000017356 -0.000011743 0.000001004 + 2 6 0.000015911 -0.000003051 -0.000009333 + 3 6 0.000015199 0.000006500 -0.000009243 + 4 6 -0.000039071 -0.000049270 -0.000015107 + 5 6 -0.000004594 0.000065413 -0.000011376 + 6 6 0.000054960 0.000068459 -0.000010101 + 7 1 -0.000003784 0.000001781 -0.000001294 + 8 1 -0.000000068 -0.000000651 -0.000004142 + 9 1 -0.000001760 -0.000005447 -0.000013758 + 10 1 0.000035914 0.000006899 -0.000021968 + 11 53 -0.000048568 0.000004217 0.000013683 + 12 6 0.000018870 0.000061899 0.000049508 + 13 8 -0.000003048 -0.000002459 0.000009038 + 14 8 -0.000013674 0.000060604 -0.000046771 + 15 6 -0.000018351 -0.000024499 -0.000059428 + 16 6 0.000040926 -0.000040090 0.000031627 + 17 6 -0.000004928 0.000009059 -0.000020902 + 18 6 0.000020614 -0.000014244 0.000016989 + 19 6 0.000000872 -0.000000010 0.000006524 + 20 6 -0.000007646 0.000001424 0.000016407 + 21 1 0.000001450 0.000006764 -0.000001243 + 22 6 0.000014865 0.000010549 0.000002861 + 23 1 -0.000008595 0.000004046 0.000005019 + 24 6 0.000003556 -0.000016880 -0.000003978 + 25 1 0.000003906 -0.000004543 0.000002774 + 26 1 0.000002142 -0.000005635 0.000002973 + 27 1 0.000002443 -0.000004968 0.000001801 + 28 6 0.000032798 -0.000131781 0.000040779 + 29 6 0.000078082 0.000081809 -0.000070083 + 30 6 -0.000096276 0.000118091 0.000057085 + 31 6 0.000020155 -0.000057963 0.000061955 + 32 6 0.000116607 0.000050064 -0.000286873 + 33 6 -0.000094853 0.000058468 0.000050380 + 34 1 0.000000628 -0.000021881 -0.000015533 + 35 1 -0.000009814 -0.000003062 0.000014056 + 36 1 -0.000022817 -0.000011250 -0.000004571 + 37 1 0.000005307 -0.000033196 0.000001140 + 38 16 -0.000016787 -0.000079601 0.000044117 + 39 6 -0.000107871 -0.000169950 0.000071404 + 40 1 -0.000017082 0.000057800 0.000038017 + 41 1 0.000022207 0.000013325 0.000034607 + 42 1 0.000029530 0.000005001 0.000031955 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000286873 RMS 0.000048602 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000552327 RMS 0.000103350 + Search for a local minimum. + Step number 38 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 + DE= -8.89D-07 DEPred=-4.01D-06 R= 2.21D-01 + Trust test= 2.21D-01 RLast= 8.76D-03 DXMaxT set to 6.59D-02 + ITU= 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 + ITU= 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00007 0.00416 0.00706 0.00919 0.01139 + Eigenvalues --- 0.01680 0.01705 0.01758 0.01771 0.01779 + Eigenvalues --- 0.01827 0.01880 0.01916 0.02090 0.02123 + Eigenvalues --- 0.02247 0.02314 0.02337 0.02388 0.02436 + Eigenvalues --- 0.02518 0.02545 0.02654 0.02688 0.02734 + Eigenvalues --- 0.02795 0.02833 0.02869 0.02920 0.02931 + Eigenvalues --- 0.02959 0.03403 0.04474 0.05680 0.05931 + Eigenvalues --- 0.06525 0.08765 0.10541 0.10696 0.11022 + Eigenvalues --- 0.11159 0.11171 0.11375 0.11578 0.11789 + Eigenvalues --- 0.11964 0.12147 0.12232 0.12248 0.12441 + Eigenvalues --- 0.12473 0.12636 0.12908 0.13576 0.13847 + Eigenvalues --- 0.14498 0.15532 0.17275 0.17633 0.18667 + Eigenvalues --- 0.18740 0.19189 0.19268 0.19374 0.19439 + Eigenvalues --- 0.19516 0.19665 0.19703 0.20450 0.21077 + Eigenvalues --- 0.22330 0.23873 0.24369 0.25791 0.26727 + Eigenvalues --- 0.27976 0.28826 0.29039 0.31634 0.32434 + Eigenvalues --- 0.33020 0.33268 0.34275 0.34679 0.35302 + Eigenvalues --- 0.35983 0.36033 0.36060 0.36105 0.36161 + Eigenvalues --- 0.36165 0.36248 0.36271 0.36329 0.36373 + Eigenvalues --- 0.36462 0.36728 0.37514 0.39788 0.40096 + Eigenvalues --- 0.42276 0.42535 0.42635 0.42872 0.43172 + Eigenvalues --- 0.47395 0.47586 0.47789 0.47836 0.48032 + Eigenvalues --- 0.48270 0.51576 0.51681 0.51702 0.54761 + Eigenvalues --- 0.57988 0.72106 0.78845 0.96399 3.54006 + Eigenvalue 1 is 6.62D-05 Eigenvector: + D92 D91 D90 D95 D94 + 1 0.41552 0.40848 0.39717 0.39522 0.38818 + D93 D24 D23 D22 D21 + 1 0.37686 -0.08012 -0.07802 -0.07204 -0.06994 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 + RFO step: Lambda=-3.11318828D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 10 + DidBck=F Rises=F RFO-DIIS coefs: 1.52663 -2.00000 2.41966 -0.94629 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.03195048 RMS(Int)= 0.00015957 + Iteration 2 RMS(Cart)= 0.00036844 RMS(Int)= 0.00000037 + Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000037 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62768 0.00001 0.00007 0.00005 0.00012 2.62780 + R2 2.62725 0.00001 -0.00012 0.00003 -0.00009 2.62716 + R3 2.04941 0.00000 -0.00001 -0.00001 -0.00002 2.04939 + R4 2.62512 0.00003 0.00000 0.00002 0.00002 2.62514 + R5 2.04973 -0.00000 -0.00001 -0.00000 -0.00001 2.04972 + R6 2.63692 -0.00002 -0.00010 -0.00005 -0.00015 2.63677 + R7 2.04858 -0.00000 -0.00001 0.00002 0.00001 2.04859 + R8 2.63185 -0.00001 -0.00027 -0.00013 -0.00041 2.63144 + R9 2.89780 0.00003 -0.00027 -0.00021 -0.00048 2.89732 + R10 2.62436 -0.00003 0.00007 -0.00015 -0.00008 2.62427 + R11 4.06016 -0.00013 -0.00134 -0.00077 -0.00210 4.05805 + R12 2.04630 0.00004 0.00006 0.00000 0.00006 2.04636 + R13 4.04350 -0.00007 -0.00150 -0.00013 -0.00162 4.04188 + R14 2.37429 -0.00001 0.00007 0.00006 0.00013 2.37442 + R15 2.34815 0.00002 -0.00025 -0.00003 -0.00028 2.34786 + R16 2.53496 0.00001 0.00016 0.00009 0.00025 2.53522 + R17 2.83305 0.00003 0.00033 0.00003 0.00036 2.83341 + R18 3.41554 0.00004 0.00004 -0.00023 -0.00020 3.41534 + R19 2.64444 0.00002 -0.00000 -0.00003 -0.00003 2.64441 + R20 2.64130 -0.00000 0.00002 0.00012 0.00015 2.64145 + R21 2.62507 -0.00000 0.00003 0.00006 0.00009 2.62516 + R22 2.05008 0.00000 0.00001 -0.00004 -0.00003 2.05005 + R23 2.62963 0.00002 -0.00001 -0.00008 -0.00009 2.62954 + R24 2.04939 -0.00001 -0.00001 -0.00002 -0.00002 2.04937 + R25 2.63213 0.00001 0.00003 -0.00004 -0.00001 2.63212 + R26 2.05021 0.00000 -0.00001 0.00000 -0.00001 2.05020 + R27 2.62763 -0.00001 -0.00007 0.00002 -0.00005 2.62758 + R28 2.05021 0.00000 0.00001 0.00001 0.00002 2.05022 + R29 2.04978 0.00000 0.00001 0.00000 0.00001 2.04979 + R30 2.63685 -0.00007 -0.00074 0.00034 -0.00040 2.63645 + R31 2.62035 0.00014 0.00098 -0.00031 0.00068 2.62102 + R32 2.04983 0.00001 0.00001 -0.00005 -0.00004 2.04979 + R33 2.63020 0.00008 0.00096 -0.00030 0.00066 2.63086 + R34 3.36700 0.00002 -0.00034 -0.00011 -0.00045 3.36655 + R35 2.62921 -0.00014 -0.00070 0.00043 -0.00028 2.62893 + R36 2.05032 0.00001 0.00003 -0.00001 0.00002 2.05034 + R37 2.63244 -0.00002 0.00076 -0.00034 0.00043 2.63286 + R38 2.05161 0.00002 0.00007 -0.00002 0.00005 2.05165 + R39 2.64262 -0.00001 -0.00071 0.00039 -0.00033 2.64230 + R40 2.84304 -0.00001 -0.00003 -0.00018 -0.00021 2.84283 + R41 2.05248 -0.00002 -0.00007 0.00007 -0.00000 2.05248 + R42 2.06368 0.00003 0.00015 -0.00015 -0.00000 2.06368 + R43 2.06722 0.00001 -0.00005 0.00033 0.00029 2.06751 + R44 2.06862 -0.00004 -0.00010 -0.00006 -0.00016 2.06846 + A1 2.09122 -0.00001 -0.00006 0.00003 -0.00002 2.09120 + A2 2.10458 0.00000 0.00002 -0.00007 -0.00005 2.10453 + A3 2.08738 0.00001 0.00004 0.00004 0.00007 2.08745 + A4 2.09354 0.00002 0.00018 0.00014 0.00033 2.09387 + A5 2.09602 -0.00001 -0.00009 -0.00011 -0.00020 2.09582 + A6 2.09357 -0.00001 -0.00010 -0.00004 -0.00013 2.09344 + A7 2.12004 -0.00001 -0.00018 -0.00022 -0.00040 2.11964 + A8 2.10811 0.00001 0.00001 -0.00006 -0.00005 2.10806 + A9 2.05502 -0.00000 0.00017 0.00028 0.00045 2.05547 + A10 2.04568 -0.00004 -0.00004 0.00001 -0.00004 2.04564 + A11 2.08818 0.00010 0.00037 0.00030 0.00067 2.08884 + A12 2.14874 -0.00006 -0.00036 -0.00030 -0.00066 2.14807 + A13 2.13567 0.00008 0.00028 0.00030 0.00059 2.13625 + A14 2.11265 0.00000 0.00045 -0.00057 -0.00013 2.11252 + A15 2.03485 -0.00008 -0.00072 0.00027 -0.00045 2.03441 + A16 2.07948 -0.00004 -0.00024 -0.00028 -0.00051 2.07896 + A17 2.09787 0.00004 0.00038 0.00042 0.00080 2.09867 + A18 2.10581 0.00000 -0.00014 -0.00014 -0.00028 2.10553 + A19 2.03019 -0.00033 -0.00278 0.00020 -0.00258 2.02762 + A20 2.00528 -0.00006 0.00013 -0.00008 0.00005 2.00532 + A21 2.04456 0.00010 0.00010 -0.00003 0.00007 2.04463 + A22 2.23307 -0.00004 -0.00024 0.00011 -0.00013 2.23294 + A23 2.18676 -0.00053 0.00047 -0.00030 0.00017 2.18693 + A24 2.01714 0.00016 0.00057 0.00010 0.00067 2.01780 + A25 2.30666 -0.00019 0.00223 0.00038 0.00261 2.30927 + A26 1.95939 0.00003 -0.00282 -0.00047 -0.00329 1.95609 + A27 2.11329 0.00001 0.00076 0.00072 0.00148 2.11476 + A28 2.10070 0.00001 -0.00059 -0.00060 -0.00119 2.09951 + A29 2.06886 -0.00002 -0.00010 -0.00010 -0.00019 2.06866 + A30 2.10664 0.00001 0.00001 0.00000 0.00001 2.10665 + A31 2.08738 0.00000 0.00010 0.00001 0.00011 2.08749 + A32 2.08911 -0.00001 -0.00010 -0.00001 -0.00011 2.08900 + A33 2.10761 0.00001 0.00012 0.00010 0.00022 2.10783 + A34 2.08049 -0.00001 -0.00021 -0.00003 -0.00024 2.08025 + A35 2.09506 0.00001 0.00008 -0.00007 0.00001 2.09507 + A36 2.09932 0.00000 0.00003 0.00005 0.00008 2.09940 + A37 2.08805 0.00000 0.00001 -0.00002 -0.00001 2.08804 + A38 2.09581 -0.00000 -0.00005 -0.00002 -0.00007 2.09574 + A39 2.09808 0.00000 -0.00005 -0.00003 -0.00008 2.09801 + A40 2.08845 0.00000 -0.00004 -0.00002 -0.00007 2.08839 + A41 2.09662 -0.00000 0.00009 0.00005 0.00014 2.09676 + A42 2.08571 -0.00000 -0.00001 -0.00002 -0.00003 2.08568 + A43 2.09796 0.00000 0.00002 0.00003 0.00005 2.09801 + A44 2.09950 0.00000 -0.00001 -0.00001 -0.00002 2.09948 + A45 2.09348 -0.00003 0.00018 -0.00004 0.00014 2.09362 + A46 2.09689 0.00001 -0.00001 -0.00002 -0.00003 2.09686 + A47 2.09258 0.00002 -0.00015 0.00006 -0.00009 2.09249 + A48 2.08313 -0.00002 -0.00042 0.00002 -0.00041 2.08272 + A49 2.13887 0.00022 0.00280 0.00028 0.00308 2.14195 + A50 2.06025 -0.00020 -0.00249 -0.00031 -0.00280 2.05745 + A51 2.09647 0.00006 0.00021 -0.00004 0.00017 2.09664 + A52 2.09770 -0.00001 0.00018 0.00012 0.00030 2.09800 + A53 2.08873 -0.00004 -0.00037 -0.00010 -0.00047 2.08826 + A54 2.11558 -0.00000 0.00024 0.00007 0.00031 2.11589 + A55 2.07927 0.00001 0.00004 -0.00010 -0.00006 2.07921 + A56 2.08797 -0.00000 -0.00025 0.00001 -0.00024 2.08773 + A57 2.05863 0.00001 -0.00041 -0.00010 -0.00051 2.05812 + A58 2.12184 -0.00026 -0.00159 0.00089 -0.00071 2.12113 + A59 2.10258 0.00024 0.00202 -0.00075 0.00127 2.10385 + A60 2.11870 -0.00001 0.00023 0.00010 0.00033 2.11903 + A61 2.07976 -0.00001 -0.00051 0.00004 -0.00047 2.07928 + A62 2.08473 0.00002 0.00028 -0.00013 0.00015 2.08487 + A63 1.82623 0.00003 0.00515 0.00144 0.00659 1.83282 + A64 1.94218 0.00006 0.00004 0.00019 0.00023 1.94242 + A65 1.94000 -0.00005 -0.00042 -0.00089 -0.00132 1.93869 + A66 1.93223 -0.00001 0.00022 0.00051 0.00073 1.93296 + A67 1.89077 -0.00003 -0.00050 -0.00017 -0.00067 1.89010 + A68 1.88324 0.00001 -0.00006 0.00091 0.00085 1.88409 + A69 1.87291 0.00003 0.00074 -0.00054 0.00021 1.87312 + D1 0.01827 -0.00001 0.00038 -0.00001 0.00038 0.01865 + D2 -3.13485 0.00000 -0.00002 0.00001 -0.00000 -3.13485 + D3 -3.12614 -0.00002 0.00047 0.00013 0.00060 -3.12554 + D4 0.00392 -0.00000 0.00007 0.00015 0.00022 0.00414 + D5 -0.00103 -0.00001 0.00042 -0.00005 0.00036 -0.00067 + D6 3.13339 -0.00000 0.00082 0.00036 0.00119 3.13458 + D7 -3.13983 -0.00001 0.00033 -0.00019 0.00014 -3.13969 + D8 -0.00541 0.00000 0.00073 0.00023 0.00097 -0.00444 + D9 -0.00490 0.00001 -0.00032 0.00021 -0.00011 -0.00502 + D10 3.13130 0.00002 -0.00095 0.00029 -0.00066 3.13064 + D11 -3.13499 -0.00000 0.00008 0.00019 0.00027 -3.13472 + D12 0.00122 0.00000 -0.00055 0.00027 -0.00028 0.00094 + D13 -0.02492 0.00001 -0.00053 -0.00033 -0.00086 -0.02578 + D14 3.08077 0.00005 -0.00169 -0.00015 -0.00184 3.07893 + D15 3.12191 0.00001 0.00008 -0.00042 -0.00033 3.12157 + D16 -0.05559 0.00004 -0.00108 -0.00023 -0.00131 -0.05690 + D17 0.04303 -0.00003 0.00138 0.00029 0.00166 0.04469 + D18 -3.09109 0.00001 -0.00180 -0.00032 -0.00212 -3.09321 + D19 -3.06131 -0.00007 0.00256 0.00008 0.00264 -3.05866 + D20 0.08776 -0.00003 -0.00062 -0.00052 -0.00113 0.08662 + D21 -2.79040 -0.00001 0.00074 0.00407 0.00481 -2.78559 + D22 0.32762 0.00002 0.00009 0.00420 0.00429 0.33191 + D23 0.31307 0.00002 -0.00048 0.00427 0.00379 0.31685 + D24 -2.85210 0.00005 -0.00113 0.00440 0.00327 -2.84882 + D25 -0.03064 0.00004 -0.00133 -0.00009 -0.00142 -0.03206 + D26 3.11816 0.00003 -0.00174 -0.00051 -0.00226 3.11590 + D27 3.10380 -0.00001 0.00171 0.00048 0.00220 3.10599 + D28 -0.03059 -0.00002 0.00130 0.00006 0.00136 -0.02923 + D29 2.60162 -0.00009 -0.00004 0.00024 0.00020 2.60182 + D30 -0.53292 -0.00005 -0.00304 -0.00032 -0.00337 -0.53629 + D31 -0.51075 0.00043 0.00572 0.00232 0.00804 -0.50271 + D32 -3.07253 0.00048 -0.00573 -0.00369 -0.00942 -3.08195 + D33 0.06802 0.00046 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5.583307 + 30 C 4.077426 5.276191 5.506587 6.497264 6.846726 + 31 C 5.198049 6.405487 6.543342 7.665167 7.868920 + 32 C 5.402273 6.538927 6.576464 7.828752 7.862852 + 33 C 4.519914 5.533138 5.519226 6.820219 6.768933 + 34 H 2.772950 3.526300 3.520277 4.797458 4.763063 + 35 H 4.399569 5.572262 5.886489 6.694840 7.193536 + 36 H 6.144532 7.373943 7.530313 8.607008 8.848251 + 37 H 5.099937 5.981330 5.882895 7.227521 7.034151 + 38 S 1.807322 2.747992 3.185604 3.897491 4.502010 + 39 C 6.844763 7.968981 7.959478 9.251792 9.205056 + 40 H 7.507408 8.678700 8.692611 9.963045 9.957662 + 41 H 7.291421 8.272338 8.089845 9.593105 9.247627 + 42 H 7.081715 8.263574 8.371712 9.475342 9.630225 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863012 0.000000 + 23 H 4.285319 2.150154 0.000000 + 24 C 3.393114 1.390454 3.393984 0.000000 + 25 H 2.462997 3.389606 4.945796 2.152153 0.000000 + 26 H 4.947873 1.084930 2.471183 2.150620 4.290168 + 27 H 4.287949 2.152077 4.291453 1.084704 2.482336 + 28 C 3.521231 6.542274 5.826170 6.572390 5.917709 + 29 C 3.595277 6.414195 5.530369 6.551976 6.052170 + 30 C 4.842593 7.667362 6.674409 7.823736 7.266754 + 31 C 5.776660 8.825604 7.854033 8.920330 8.200041 + 32 C 5.760486 8.939426 8.079472 8.959430 8.130616 + 33 C 4.734600 7.869261 7.141585 7.851833 7.044976 + 34 H 2.903977 5.775261 5.230682 5.765712 5.164766 + 35 H 5.314782 7.869099 6.800519 8.092167 7.652905 + 36 H 6.763070 9.782386 8.751532 9.895024 9.165803 + 37 H 5.111867 8.196016 7.586333 8.115650 7.244265 + 38 S 2.906878 5.031457 4.166672 5.283933 5.137915 + 39 C 7.110055 10.345982 9.494431 10.329902 9.404551 + 40 H 7.831662 11.086656 10.173435 11.089242 10.156569 + 41 H 7.172760 10.590951 9.939359 10.440618 9.328512 + 42 H 7.601832 10.607330 9.636248 10.681483 9.896407 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482269 0.000000 + 28 C 7.529897 7.574739 0.000000 + 29 C 7.374837 7.587016 1.395151 0.000000 + 30 C 8.602809 8.849917 2.405731 1.392192 0.000000 + 31 C 9.782707 9.933802 2.773928 2.412023 1.391172 + 32 C 9.918727 9.949131 2.429055 2.812495 2.426207 + 33 C 8.853890 8.824080 1.386986 2.408865 2.769824 + 34 H 6.762629 6.745830 1.084702 2.154713 3.391726 + 35 H 8.754798 9.110482 3.392811 2.152985 1.084993 + 36 H 10.724285 10.906307 3.859534 3.389613 2.141160 + 37 H 9.170668 9.039517 2.137813 3.388074 3.855890 + 38 S 5.946293 6.325088 2.794191 1.781500 2.726123 + 39 C 11.325158 11.296876 3.804395 4.316579 3.811242 + 40 H 12.064010 12.066505 4.583645 4.828637 4.026225 + 41 H 11.601600 11.353518 4.131916 4.826407 4.481007 + 42 H 11.543600 11.662670 4.167492 4.800150 4.410097 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393252 0.000000 + 33 C 2.391796 1.398243 0.000000 + 34 H 3.858593 3.407146 2.144715 0.000000 + 35 H 2.146142 3.402495 3.854435 4.294209 0.000000 + 36 H 1.085688 2.148259 3.380721 4.944213 2.456458 + 37 H 3.379248 2.151349 1.086126 2.456348 4.940441 + 38 S 4.032412 4.592395 4.074084 2.957206 2.844821 + 39 C 2.529133 1.504362 2.521111 4.665284 4.673543 + 40 H 2.637420 2.156105 3.427304 5.535515 4.696936 + 41 H 3.285755 2.154992 2.803244 4.863208 5.388194 + 42 H 3.213247 2.151283 2.868476 4.923382 5.281849 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283446 0.000000 + 38 S 4.866470 4.931668 0.000000 + 39 C 2.737567 2.719450 6.096679 0.000000 + 40 H 2.389964 3.776113 6.567999 1.092051 0.000000 + 41 H 3.553763 2.706002 6.578313 1.094077 1.771914 + 42 H 3.439056 2.838821 6.560861 1.094581 1.768467 + 41 42 + 41 H 0.000000 + 42 H 1.763016 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.774005 -1.552141 2.938924 + 2 6 0 -3.099217 -1.138960 2.856573 + 3 6 0 -3.658603 -0.844131 1.619667 + 4 6 0 -2.916879 -0.946559 0.442268 + 5 6 0 -1.582506 -1.326429 0.561442 + 6 6 0 -1.006525 -1.647303 1.783648 + 7 1 0 -1.331643 -1.799102 3.897803 + 8 1 0 -3.700088 -1.057181 3.755889 + 9 1 0 -4.693228 -0.530641 1.539189 + 10 1 0 0.028046 -1.962074 1.840487 + 11 53 0 -0.304681 -1.436981 -1.160881 + 12 6 0 -3.596828 -0.691395 -0.908011 + 13 8 0 -3.001523 -1.180111 -1.900753 + 14 8 0 -4.666939 -0.060285 -0.893602 + 15 6 0 1.765648 -1.015250 -0.828249 + 16 6 0 2.248143 -0.203649 0.124817 + 17 6 0 3.733744 -0.001238 0.112700 + 18 6 0 4.289973 1.282566 0.138578 + 19 6 0 4.594585 -1.100465 0.045754 + 20 6 0 5.666248 1.460660 0.075718 + 21 1 0 3.638348 2.147849 0.198155 + 22 6 0 5.973503 -0.922409 -0.010245 + 23 1 0 4.175937 -2.100881 0.045652 + 24 6 0 6.514565 0.358397 0.002045 + 25 1 0 6.078270 2.464264 0.084085 + 26 1 0 6.625196 -1.788589 -0.056084 + 27 1 0 7.589371 0.498708 -0.039017 + 28 6 0 0.212014 2.117816 -0.613265 + 29 6 0 0.117499 1.602111 0.679623 + 30 6 0 -1.036076 1.834040 1.423713 + 31 6 0 -2.082529 2.570761 0.878241 + 32 6 0 -2.013986 3.070726 -0.420408 + 33 6 0 -0.847446 2.831703 -1.153303 + 34 1 0 1.104165 1.943826 -1.205188 + 35 1 0 -1.133635 1.421402 2.422423 + 36 1 0 -2.978175 2.734434 1.469635 + 37 1 0 -0.766499 3.212029 -2.167438 + 38 16 0 1.448599 0.713013 1.461557 + 39 6 0 -3.159335 3.830003 -1.032600 + 40 1 0 -3.953092 4.006142 -0.303561 + 41 1 0 -2.827534 4.798038 -1.419669 + 42 1 0 -3.589181 3.273578 -1.871488 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2622512 0.1129939 0.1021135 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3364.2743949057 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3364.2374129973 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3364.2320339549 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.09D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.54D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999884 0.014889 -0.000924 -0.003063 Ang= 1.75 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38513667. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3558. + Iteration 1 A*A^-1 deviation from orthogonality is 5.12D-15 for 3073 2355. + Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3558. + Iteration 1 A^-1*A deviation from orthogonality is 6.68D-15 for 3073 2355. + Error on total polarization charges = 0.06463 + SCF Done: E(RwB97XD) = -8316.25175977 A.U. after 15 cycles + NFock= 15 Conv=0.52D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.38 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000007206 -0.000019883 -0.000004401 + 2 6 0.000013974 -0.000002391 0.000013586 + 3 6 0.000001712 0.000002228 0.000012937 + 4 6 -0.000025242 0.000049762 0.000013460 + 5 6 -0.000025938 -0.000085422 -0.000037419 + 6 6 -0.000004377 0.000002680 0.000011838 + 7 1 0.000003569 0.000003785 0.000005155 + 8 1 0.000000098 -0.000001269 0.000002744 + 9 1 0.000002351 -0.000006976 -0.000009901 + 10 1 -0.000011334 -0.000021362 0.000026036 + 11 53 0.000090135 0.000066605 -0.000156468 + 12 6 -0.000021450 0.000013203 -0.000010287 + 13 8 0.000011059 0.000008810 0.000041891 + 14 8 0.000001976 -0.000055727 -0.000027672 + 15 6 -0.000091481 -0.000047109 0.000063101 + 16 6 0.000001809 0.000046761 0.000038401 + 17 6 -0.000009298 -0.000012678 0.000011836 + 18 6 -0.000009722 0.000003993 -0.000004829 + 19 6 0.000000805 -0.000004306 -0.000003140 + 20 6 -0.000001125 -0.000001457 -0.000003687 + 21 1 0.000001018 0.000001231 -0.000004819 + 22 6 -0.000000928 0.000003735 -0.000004794 + 23 1 0.000004100 -0.000000259 0.000001954 + 24 6 -0.000000881 0.000006354 -0.000004028 + 25 1 -0.000002980 0.000001414 -0.000003386 + 26 1 -0.000000540 0.000003148 0.000002627 + 27 1 -0.000001944 0.000003273 -0.000001234 + 28 6 0.000038455 -0.000072924 0.000062069 + 29 6 0.000052055 0.000016311 -0.000111725 + 30 6 -0.000122291 0.000064359 0.000030303 + 31 6 0.000051388 -0.000134589 0.000053199 + 32 6 0.000127836 0.000019017 -0.000104561 + 33 6 -0.000090190 0.000015421 0.000022001 + 34 1 0.000013285 -0.000011285 -0.000011809 + 35 1 0.000020791 0.000045738 0.000018598 + 36 1 -0.000001597 -0.000000852 0.000016743 + 37 1 -0.000001721 -0.000009671 0.000012474 + 38 16 0.000031691 0.000019358 0.000031564 + 39 6 -0.000020747 0.000044597 -0.000046220 + 40 1 -0.000006596 0.000017116 0.000016905 + 41 1 -0.000046088 -0.000011293 0.000005294 + 42 1 0.000021157 0.000040555 0.000035665 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000156468 RMS 0.000039960 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000801516 RMS 0.000082318 + Search for a local minimum. + Step number 39 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 + DE= 4.44D-06 DEPred=-8.81D-06 R=-5.04D-01 + Trust test=-5.04D-01 RLast= 6.75D-02 DXMaxT set to 5.00D-02 + ITU= -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 + ITU= 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00020 0.00428 0.00708 0.00878 0.01175 + Eigenvalues --- 0.01430 0.01704 0.01757 0.01767 0.01775 + Eigenvalues --- 0.01818 0.01848 0.01935 0.02066 0.02086 + Eigenvalues --- 0.02206 0.02315 0.02331 0.02412 0.02457 + Eigenvalues --- 0.02496 0.02546 0.02592 0.02647 0.02744 + Eigenvalues --- 0.02781 0.02815 0.02864 0.02919 0.02955 + Eigenvalues --- 0.03017 0.03267 0.04745 0.05621 0.05796 + Eigenvalues --- 0.06334 0.08700 0.10540 0.10696 0.11135 + Eigenvalues --- 0.11163 0.11179 0.11387 0.11589 0.11725 + Eigenvalues --- 0.12123 0.12222 0.12232 0.12254 0.12404 + Eigenvalues --- 0.12476 0.12567 0.12872 0.13467 0.14282 + Eigenvalues --- 0.14521 0.16292 0.17221 0.18456 0.18659 + Eigenvalues --- 0.18738 0.18991 0.19202 0.19359 0.19472 + Eigenvalues --- 0.19612 0.19681 0.19936 0.20157 0.21255 + Eigenvalues --- 0.21401 0.23826 0.24674 0.26123 0.26759 + Eigenvalues --- 0.28555 0.28792 0.29935 0.31701 0.32354 + Eigenvalues --- 0.32941 0.33317 0.34208 0.34679 0.35643 + Eigenvalues --- 0.35974 0.36028 0.36103 0.36143 0.36158 + Eigenvalues --- 0.36244 0.36266 0.36316 0.36322 0.36410 + Eigenvalues --- 0.36498 0.36709 0.37811 0.39866 0.40171 + Eigenvalues --- 0.42265 0.42389 0.42562 0.42730 0.43175 + Eigenvalues --- 0.47280 0.47480 0.47726 0.47791 0.48030 + Eigenvalues --- 0.48251 0.51614 0.51663 0.51721 0.54923 + Eigenvalues --- 0.57089 0.71736 0.78400 0.98384 3.96563 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 + RFO step: Lambda=-2.84542698D-06. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + RFO-DIIS uses 7 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.40100 0.59900 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00809492 RMS(Int)= 0.00002614 + Iteration 2 RMS(Cart)= 0.00003894 RMS(Int)= 0.00000093 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62780 -0.00001 -0.00007 0.00009 0.00002 2.62782 + R2 2.62716 -0.00000 0.00005 -0.00014 -0.00008 2.62707 + R3 2.04939 0.00000 0.00001 -0.00001 -0.00000 2.04939 + R4 2.62514 0.00001 -0.00001 -0.00002 -0.00003 2.62511 + R5 2.04972 0.00000 0.00001 -0.00001 -0.00000 2.04972 + R6 2.63677 0.00001 0.00009 -0.00003 0.00006 2.63683 + R7 2.04859 -0.00000 -0.00000 -0.00001 -0.00002 2.04858 + R8 2.63144 0.00004 0.00024 -0.00031 -0.00007 2.63137 + R9 2.89732 -0.00001 0.00029 -0.00044 -0.00015 2.89717 + R10 2.62427 0.00005 0.00005 0.00014 0.00019 2.62446 + R11 4.05805 0.00009 0.00126 -0.00040 0.00086 4.05891 + R12 2.04636 -0.00001 -0.00004 -0.00002 -0.00005 2.04631 + R13 4.04188 -0.00001 0.00097 -0.00239 -0.00142 4.04046 + R14 2.37442 -0.00003 -0.00008 0.00003 -0.00005 2.37437 + R15 2.34786 -0.00003 0.00017 -0.00035 -0.00018 2.34769 + R16 2.53522 0.00010 -0.00015 0.00002 -0.00013 2.53509 + R17 2.83341 -0.00002 -0.00022 0.00022 0.00001 2.83342 + R18 3.41534 0.00001 0.00012 -0.00073 -0.00061 3.41473 + R19 2.64441 -0.00001 0.00002 -0.00007 -0.00005 2.64436 + R20 2.64145 0.00000 -0.00009 0.00010 0.00001 2.64146 + R21 2.62516 -0.00001 -0.00005 0.00007 0.00002 2.62517 + R22 2.05005 -0.00000 0.00002 -0.00003 -0.00001 2.05004 + R23 2.62954 0.00000 0.00006 -0.00009 -0.00003 2.62951 + R24 2.04937 -0.00000 0.00001 -0.00001 -0.00000 2.04937 + R25 2.63212 -0.00001 0.00001 -0.00004 -0.00003 2.63209 + R26 2.05020 -0.00000 0.00001 -0.00001 -0.00001 2.05019 + R27 2.62758 0.00000 0.00003 -0.00001 0.00002 2.62759 + R28 2.05022 -0.00000 -0.00001 -0.00000 -0.00001 2.05021 + R29 2.04979 -0.00000 -0.00001 0.00000 -0.00000 2.04979 + R30 2.63645 -0.00008 0.00024 -0.00043 -0.00019 2.63626 + R31 2.62102 0.00004 -0.00040 0.00057 0.00016 2.62119 + R32 2.04979 0.00002 0.00002 -0.00002 0.00000 2.04979 + R33 2.63086 0.00006 -0.00040 0.00058 0.00018 2.63104 + R34 3.36655 -0.00002 0.00027 -0.00044 -0.00017 3.36637 + R35 2.62893 -0.00008 0.00017 -0.00031 -0.00014 2.62879 + R36 2.05034 -0.00002 -0.00001 -0.00003 -0.00004 2.05029 + R37 2.63286 0.00010 -0.00026 0.00054 0.00028 2.63314 + R38 2.05165 0.00001 -0.00003 0.00003 0.00001 2.05166 + R39 2.64230 -0.00007 0.00020 -0.00031 -0.00011 2.64218 + R40 2.84283 0.00009 0.00012 0.00017 0.00030 2.84313 + R41 2.05248 -0.00002 0.00000 -0.00001 -0.00001 2.05247 + R42 2.06368 0.00001 0.00000 0.00007 0.00007 2.06374 + R43 2.06751 -0.00002 -0.00017 0.00011 -0.00006 2.06744 + R44 2.06846 -0.00005 0.00010 -0.00024 -0.00014 2.06832 + A1 2.09120 0.00000 0.00001 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1.533117 2.572810 + 13 O 5.006751 4.758479 3.596928 2.356246 2.845632 + 14 O 5.027858 4.204990 2.818762 2.373050 3.637597 + 15 C 5.196952 6.103448 5.952236 4.850886 3.637584 + 16 C 5.090785 6.076598 6.125470 5.226736 4.015213 + 17 C 6.382611 7.450673 7.590517 6.724529 5.497003 + 18 C 7.256295 8.236595 8.358977 7.548381 6.439382 + 19 C 7.011208 8.192236 8.405772 7.522859 6.202627 + 20 C 8.523311 9.556263 9.727588 8.920456 7.780890 + 21 H 7.105502 7.952479 8.011545 7.251226 6.281062 + 22 C 8.315770 9.518584 9.769347 8.901212 7.588299 + 23 H 6.640948 7.859946 8.089840 7.196868 5.833293 + 24 C 9.000280 10.140486 10.370390 9.530400 8.289174 + 25 H 9.270944 10.241394 10.396086 9.625175 8.560170 + 26 H 8.922921 10.173842 10.462615 9.591652 8.243933 + 27 H 10.039140 11.195210 11.448197 10.615047 9.370768 + 28 C 5.468412 5.783735 5.346318 4.491246 4.046310 + 29 C 4.308953 4.745979 4.589574 3.965182 3.384601 + 30 C 3.777248 3.887361 3.753450 3.502643 3.326378 + 31 C 4.611907 4.316832 3.830154 3.645340 3.946267 + 32 C 5.708896 5.430577 4.699469 4.201875 4.524050 + 33 C 6.055319 6.059817 5.378093 4.580217 4.547991 + 34 H 6.126294 6.593894 6.182931 5.201511 4.571277 + 35 H 3.086796 3.261233 3.496743 3.579521 3.361761 + 36 H 4.683692 4.111199 3.649798 3.834429 4.398756 + 37 H 7.041849 7.025644 6.237888 5.342524 5.345910 + 38 S 4.206407 5.104160 5.341330 4.780415 3.763179 + 39 C 6.820401 6.296567 5.386206 5.001626 5.622539 + 40 H 6.775983 6.076004 5.205753 5.102667 5.891457 + 41 H 7.761444 7.305325 6.450193 6.037551 6.557918 + 42 H 7.050596 6.482862 5.398194 4.864601 5.583864 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144300 0.000000 + 8 H 3.390166 2.486127 0.000000 + 9 H 3.859769 4.297999 2.485457 0.000000 + 10 H 1.082862 2.470925 4.287741 4.942582 0.000000 + 11 I 3.035004 5.175159 5.987937 5.232114 3.066080 + 12 C 3.855818 5.426973 4.679191 2.686166 4.723237 + 13 O 4.215901 6.065829 5.700843 3.887838 4.877492 + 14 O 4.804352 6.091068 4.852046 2.477456 5.756153 + 15 C 3.860988 5.704965 7.133128 6.894593 3.323764 + 16 C 3.928253 5.440620 7.020485 7.090230 3.312912 + 17 C 5.289601 6.575325 8.345732 8.562095 4.536662 + 18 C 6.272900 7.432674 9.076881 9.268935 5.622239 + 19 C 5.891299 7.105037 9.087985 9.423975 4.984109 + 20 C 7.557426 8.615872 10.373588 10.648513 6.830007 + 21 H 6.204143 7.346145 8.760946 8.851177 5.713097 + 22 C 7.244749 8.334079 10.383356 10.785414 6.315706 + 23 H 5.486531 6.730696 8.770417 9.130346 4.524249 + 24 C 7.986488 9.024492 10.975261 11.346608 7.132713 + 25 H 8.366512 9.362310 11.022220 11.272346 7.701601 + 26 H 7.853432 8.888741 11.033103 11.499411 6.869356 + 27 H 9.046670 10.021063 12.012687 12.425366 8.173424 + 28 C 4.616556 6.159997 6.655011 5.960469 4.757696 + 29 C 3.605709 4.893836 5.569065 5.325455 3.745769 + 30 C 3.499362 4.397778 4.564143 4.356939 3.963891 + 31 C 4.444407 5.354318 4.893144 4.104243 5.090809 + 32 C 5.298485 6.532643 6.093231 4.884975 5.880069 + 33 C 5.348820 6.857452 6.864751 5.756409 5.713294 + 34 H 5.114972 6.771091 7.515860 6.857376 5.060327 + 35 H 3.142981 3.544110 3.809814 4.165621 3.627661 + 36 H 4.816667 5.390756 4.476238 3.693817 5.589589 + 37 H 6.256431 7.874835 7.849612 6.548050 6.585990 + 38 S 3.420835 4.468533 5.907385 6.266681 3.052932 + 39 C 6.519898 7.691137 6.845959 5.276322 7.206510 + 40 H 6.696546 7.611565 6.468590 4.929091 7.478975 + 41 H 7.420123 8.589513 7.841454 6.359128 8.028947 + 42 H 6.654963 8.004956 7.096039 5.224629 7.371804 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.385189 0.000000 + 13 O 2.808575 1.256463 0.000000 + 14 O 4.582253 1.242342 2.245300 0.000000 + 15 C 2.138119 5.371202 4.888096 6.501369 0.000000 + 16 C 3.113286 5.954453 5.710615 6.989620 1.341511 + 17 C 4.470926 7.432087 7.127148 8.459147 2.405415 + 18 C 5.494964 8.195539 7.960851 9.113392 3.547506 + 19 C 5.055703 8.255568 7.840767 9.365266 2.961791 + 20 C 6.750632 9.558710 9.272913 10.486945 4.707249 + 21 H 5.500119 7.849036 7.717472 8.660558 3.816295 + 22 C 6.402047 9.613530 9.174049 10.709772 4.287185 + 23 H 4.686017 7.955872 7.492413 9.122457 2.784043 + 24 C 7.145798 10.204576 9.824087 11.222754 5.012352 + 25 H 7.583357 10.223016 9.981893 11.078325 5.615469 + 26 H 7.024422 10.314427 9.819015 11.452368 4.980458 + 27 H 8.203739 11.280905 10.881782 12.296263 6.068309 + 28 C 3.629054 4.729722 4.772177 5.337419 3.502276 + 29 C 3.580377 4.643350 4.912683 5.301348 3.442068 + 30 C 4.243232 4.295946 4.910935 4.714174 4.591770 + 31 C 4.847720 4.027101 4.772780 4.101889 5.536166 + 32 C 4.885922 4.111500 4.615428 4.129182 5.586467 + 33 C 4.303084 4.464174 4.608352 4.783989 4.663760 + 34 H 3.650465 5.379339 5.188915 6.098738 3.049054 + 35 H 4.672151 4.667506 5.398150 5.084153 4.996887 + 36 H 5.625825 4.236671 5.188547 4.052558 6.476530 + 37 H 4.775636 4.965988 4.922992 5.227775 5.107172 + 38 S 3.819553 5.749329 5.891752 6.599537 2.886177 + 39 C 6.002953 4.547852 5.098116 4.174749 6.918943 + 40 H 6.611864 4.744144 5.510684 4.162107 7.630834 + 41 H 6.747708 5.573682 6.016883 5.224042 7.445149 + 42 H 5.800084 4.091490 4.509315 3.645803 6.947023 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499379 0.000000 + 18 C 2.525408 1.399333 0.000000 + 19 C 2.513233 1.397799 2.404251 0.000000 + 20 C 3.802000 2.423396 1.389183 2.776481 0.000000 + 21 H 2.732595 2.152887 1.084836 3.389597 2.144684 + 22 C 3.796423 2.424858 2.778200 1.391476 2.404337 + 23 H 2.706041 2.146806 3.386695 1.084479 3.860916 + 24 C 4.304955 2.806089 2.412778 2.411741 1.392840 + 25 H 4.667806 3.402345 2.144144 3.861375 1.084916 + 26 H 4.658655 3.403423 3.863056 2.146428 3.390360 + 27 H 5.389616 3.890788 3.395868 3.396057 2.153326 + 28 C 3.175314 4.177367 4.236353 5.479967 5.543801 + 29 C 2.848326 3.997712 4.221907 5.268906 5.585771 + 30 C 4.079646 5.277125 5.506590 6.498193 6.846288 + 31 C 5.201014 6.407417 6.544132 7.667329 7.869316 + 32 C 5.405436 6.542420 6.579666 7.832515 7.866222 + 33 C 4.521884 5.537405 5.525098 6.824302 6.775654 + 34 H 2.771747 3.531102 3.530427 4.800869 4.774291 + 35 H 4.401740 5.571791 5.884109 6.694497 7.190210 + 36 H 6.147925 7.375407 7.529741 8.608927 8.846858 + 37 H 5.101695 5.986466 5.890437 7.232556 7.043172 + 38 S 1.806999 2.747515 3.185453 3.896809 4.501848 + 39 C 6.848731 7.973104 7.962739 9.256584 9.208460 + 40 H 7.508805 8.681593 8.697097 9.965489 9.962957 + 41 H 7.298728 8.279903 8.095748 9.602052 9.253806 + 42 H 7.085712 8.266301 8.371611 9.479458 9.629516 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863018 0.000000 + 23 H 4.285370 2.150121 0.000000 + 24 C 3.393106 1.390462 3.393970 0.000000 + 25 H 2.463000 3.389613 4.945813 2.152146 0.000000 + 26 H 4.947874 1.084925 2.471127 2.150625 4.290167 + 27 H 4.287940 2.152076 4.291423 1.084701 2.482325 + 28 C 3.528836 6.546501 5.827320 6.578391 5.925882 + 29 C 3.598169 6.415627 5.530867 6.553990 6.054955 + 30 C 4.842360 7.667729 6.675879 7.823511 7.265850 + 31 C 5.776936 8.827208 7.856838 8.921160 8.199775 + 32 C 5.763232 8.943275 8.083280 8.963107 8.133728 + 33 C 4.740789 7.874404 7.144535 7.858118 7.052407 + 34 H 2.916566 5.781116 5.231061 5.774806 5.177916 + 35 H 5.312006 7.867532 6.801470 8.089294 7.648668 + 36 H 6.761699 9.783216 8.754733 9.894380 9.163225 + 37 H 5.119754 8.202718 7.589744 8.124098 7.254479 + 38 S 2.907035 5.030877 4.165915 5.283550 5.137907 + 39 C 7.112430 10.350725 9.499646 10.334027 9.407339 + 40 H 7.836721 11.090038 10.174758 11.093908 10.162849 + 41 H 7.176869 10.599865 9.949109 10.448298 9.333437 + 42 H 7.599999 10.610378 9.642170 10.682366 9.893904 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482267 0.000000 + 28 C 7.533584 7.581187 0.000000 + 29 C 7.376030 7.589127 1.395050 0.000000 + 30 C 8.603259 8.849443 2.405707 1.392286 0.000000 + 31 C 9.784501 9.934366 2.774010 2.412102 1.391098 + 32 C 9.922700 9.952842 2.429217 2.812660 2.426280 + 33 C 8.858790 8.830802 1.387073 2.408805 2.769685 + 34 H 6.767493 6.755637 1.084703 2.154678 3.391758 + 35 H 8.753469 9.107076 3.392689 2.152942 1.084969 + 36 H 10.725484 10.905131 3.859620 3.389660 2.141046 + 37 H 9.177073 9.048715 2.137803 3.387961 3.855746 + 38 S 5.945651 6.324743 2.794494 1.781408 2.725561 + 39 C 11.330261 11.300985 3.804609 4.316920 3.811603 + 40 H 12.067041 12.071655 4.583902 4.828322 4.025345 + 41 H 11.611265 11.361176 4.137875 4.827105 4.477027 + 42 H 11.547514 11.663044 4.162416 4.800990 4.415919 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393400 0.000000 + 33 C 2.391743 1.398182 0.000000 + 34 H 3.858676 3.407257 2.144795 0.000000 + 35 H 2.146127 3.402632 3.854291 4.294133 0.000000 + 36 H 1.085691 2.148458 3.380726 4.944301 2.456404 + 37 H 3.379212 2.151244 1.086119 2.456309 4.940298 + 38 S 4.031901 4.592335 4.074230 2.958002 2.843791 + 39 C 2.529617 1.504518 2.521102 4.665376 4.674069 + 40 H 2.636542 2.155859 3.427618 5.535919 4.695782 + 41 H 3.280279 2.155667 2.811575 4.871608 5.381923 + 42 H 3.220655 2.151402 2.860517 4.915493 5.290637 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283500 0.000000 + 38 S 4.865722 4.931926 0.000000 + 39 C 2.738279 2.719252 6.096795 0.000000 + 40 H 2.388573 3.776860 6.567325 1.092086 0.000000 + 41 H 3.544089 2.720520 6.577927 1.094043 1.771676 + 42 H 3.451440 2.824192 6.562501 1.094506 1.768322 + 41 42 + 41 H 0.000000 + 42 H 1.763110 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.776092 -1.522347 2.949861 + 2 6 0 -3.101103 -1.109756 2.861365 + 3 6 0 -3.658633 -0.827727 1.620659 + 4 6 0 -2.915280 -0.942766 0.445414 + 5 6 0 -1.581219 -1.321778 0.570251 + 6 6 0 -1.007042 -1.629678 1.796751 + 7 1 0 -1.335046 -1.759397 3.911841 + 8 1 0 -3.703260 -1.018450 3.758901 + 9 1 0 -4.693115 -0.515078 1.535323 + 10 1 0 0.027244 -1.944333 1.858689 + 11 53 0 -0.300967 -1.450763 -1.149551 + 12 6 0 -3.593615 -0.702576 -0.908328 + 13 8 0 -2.997336 -1.202032 -1.895087 + 14 8 0 -4.663657 -0.071400 -0.901902 + 15 6 0 1.767350 -1.021670 -0.818647 + 16 6 0 2.248657 -0.200507 0.126703 + 17 6 0 3.734072 0.003181 0.112861 + 18 6 0 4.288966 1.287722 0.126317 + 19 6 0 4.595955 -1.095824 0.056397 + 20 6 0 5.665064 1.466562 0.061532 + 21 1 0 3.636482 2.152878 0.177694 + 22 6 0 5.974661 -0.916922 -0.001634 + 23 1 0 4.178344 -2.096627 0.065925 + 24 6 0 6.514442 0.364492 -0.001736 + 25 1 0 6.076075 2.470609 0.060195 + 26 1 0 6.627208 -1.782846 -0.039320 + 27 1 0 7.589096 0.505471 -0.044389 + 28 6 0 0.202041 2.105755 -0.631674 + 29 6 0 0.114047 1.606033 0.667826 + 30 6 0 -1.035118 1.848737 1.415472 + 31 6 0 -2.083126 2.581148 0.867376 + 32 6 0 -2.020516 3.066748 -0.437168 + 33 6 0 -0.858930 2.815924 -1.173864 + 34 1 0 1.090539 1.923208 -1.226508 + 35 1 0 -1.127412 1.448591 2.419725 + 36 1 0 -2.974838 2.753937 1.462118 + 37 1 0 -0.782671 3.184603 -2.192645 + 38 16 0 1.448678 0.727191 1.455107 + 39 6 0 -3.166936 3.822951 -1.051540 + 40 1 0 -3.965018 3.990928 -0.325248 + 41 1 0 -2.839284 4.794930 -1.432107 + 42 1 0 -3.589883 3.268182 -1.894921 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2621151 0.1130197 0.1020700 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3364.0280445964 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.9910722343 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.9856898251 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.09D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.55D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999992 0.004020 0.000070 -0.000452 Ang= 0.46 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38664300. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3573. + Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2249 700. + Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3573. + Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3081 2620. + Error on total polarization charges = 0.06461 + SCF Done: E(RwB97XD) = -8316.25176368 A.U. after 14 cycles + NFock= 14 Conv=0.36D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.38 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000008574 -0.000004492 0.000004909 + 2 6 0.000003598 0.000013757 0.000005194 + 3 6 0.000004872 -0.000008783 0.000002636 + 4 6 -0.000017111 -0.000007712 -0.000022841 + 5 6 0.000008187 -0.000068639 -0.000011122 + 6 6 0.000003470 0.000018295 -0.000092366 + 7 1 -0.000000825 0.000003181 0.000008220 + 8 1 0.000002926 -0.000002641 0.000006819 + 9 1 0.000004129 -0.000009275 0.000001265 + 10 1 0.000012708 -0.000005202 0.000004667 + 11 53 0.000043724 -0.000009295 0.000042192 + 12 6 0.000028507 0.000013167 -0.000014731 + 13 8 0.000057261 -0.000013215 0.000020952 + 14 8 -0.000084598 0.000037622 0.000005651 + 15 6 -0.000073840 -0.000040891 -0.000050302 + 16 6 0.000010024 -0.000010034 0.000014502 + 17 6 -0.000020328 0.000015274 -0.000003392 + 18 6 0.000015618 -0.000004119 0.000004068 + 19 6 0.000000983 0.000009503 -0.000005958 + 20 6 -0.000007004 0.000006193 0.000004127 + 21 1 -0.000001823 0.000003983 -0.000005734 + 22 6 0.000007008 0.000006812 0.000003069 + 23 1 -0.000003940 0.000001617 0.000006077 + 24 6 0.000005649 -0.000001385 -0.000003336 + 25 1 0.000001002 0.000004494 -0.000004425 + 26 1 0.000002235 0.000000859 0.000000864 + 27 1 0.000000648 0.000003166 -0.000001798 + 28 6 0.000033735 0.000005277 0.000079629 + 29 6 0.000038987 0.000033137 -0.000056790 + 30 6 -0.000053001 0.000090209 0.000048435 + 31 6 0.000010224 -0.000048789 0.000029778 + 32 6 0.000067144 -0.000025926 -0.000177908 + 33 6 -0.000049744 0.000037066 0.000033035 + 34 1 0.000007207 -0.000021620 -0.000018399 + 35 1 0.000012794 0.000052352 0.000029372 + 36 1 -0.000019327 -0.000013065 -0.000010184 + 37 1 -0.000015744 -0.000027596 -0.000015352 + 38 16 -0.000007705 -0.000009891 0.000061664 + 39 6 -0.000094651 -0.000176843 0.000049663 + 40 1 0.000001620 0.000061334 0.000023913 + 41 1 0.000034714 0.000024966 -0.000002633 + 42 1 0.000039243 0.000067145 0.000006569 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000177908 RMS 0.000037987 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000531452 RMS 0.000064428 + Search for a local minimum. + Step number 40 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 40 + DE= -3.91D-06 DEPred=-1.42D-06 R= 2.75D+00 + TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 8.4090D-02 1.5799D-01 + Trust test= 2.75D+00 RLast= 5.27D-02 DXMaxT set to 8.41D-02 + ITU= 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 + ITU= -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00002 0.00459 0.00553 0.00740 0.01257 + Eigenvalues --- 0.01563 0.01695 0.01748 0.01763 0.01768 + Eigenvalues --- 0.01803 0.01857 0.01952 0.02090 0.02114 + Eigenvalues --- 0.02168 0.02284 0.02339 0.02407 0.02455 + Eigenvalues --- 0.02501 0.02547 0.02631 0.02642 0.02744 + Eigenvalues --- 0.02810 0.02821 0.02879 0.02919 0.02955 + Eigenvalues --- 0.03214 0.03404 0.04513 0.05621 0.05926 + Eigenvalues --- 0.07953 0.08545 0.10549 0.10696 0.11128 + Eigenvalues --- 0.11154 0.11175 0.11394 0.11587 0.11736 + Eigenvalues --- 0.12117 0.12209 0.12224 0.12237 0.12369 + Eigenvalues --- 0.12474 0.12587 0.13093 0.13544 0.14221 + Eigenvalues --- 0.16067 0.16370 0.17253 0.17835 0.18712 + Eigenvalues --- 0.18962 0.19059 0.19347 0.19405 0.19439 + Eigenvalues --- 0.19507 0.19731 0.19860 0.20271 0.20850 + Eigenvalues --- 0.22718 0.23896 0.24793 0.25458 0.26094 + Eigenvalues --- 0.28594 0.28865 0.30919 0.31548 0.31945 + Eigenvalues --- 0.32941 0.33724 0.34357 0.34734 0.35513 + Eigenvalues --- 0.35917 0.36028 0.36092 0.36146 0.36176 + Eigenvalues --- 0.36242 0.36267 0.36297 0.36321 0.36422 + Eigenvalues --- 0.36478 0.36634 0.37307 0.40068 0.40238 + Eigenvalues --- 0.42266 0.42546 0.42685 0.43041 0.44951 + Eigenvalues --- 0.47317 0.47567 0.47776 0.47792 0.48028 + Eigenvalues --- 0.49826 0.51615 0.51690 0.52291 0.54751 + Eigenvalues --- 0.56759 0.70010 0.78727 0.99917 4.22217 + Eigenvalue 1 is 2.29D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.40906 -0.40392 -0.40051 -0.40048 -0.39534 + D93 D77 D76 D31 D22 + 1 -0.39193 0.09173 0.06768 0.05429 0.04186 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 + RFO step: Lambda=-7.79093395D-06. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + RFO-DIIS uses 6 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.48635 0.00000 0.51365 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.01956641 RMS(Int)= 0.00006670 + Iteration 2 RMS(Cart)= 0.00015816 RMS(Int)= 0.00000057 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000057 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62782 0.00001 -0.00007 0.00000 -0.00007 2.62774 + R2 2.62707 0.00002 0.00009 0.00000 0.00009 2.62716 + R3 2.04939 0.00000 0.00001 0.00000 0.00001 2.04940 + R4 2.62511 0.00001 0.00000 0.00000 0.00000 2.62511 + R5 2.04972 0.00000 0.00001 0.00000 0.00001 2.04973 + R6 2.63683 0.00000 0.00004 0.00000 0.00004 2.63688 + R7 2.04858 -0.00001 0.00000 0.00000 0.00000 2.04858 + R8 2.63137 0.00000 0.00024 0.00000 0.00024 2.63162 + R9 2.89717 0.00001 0.00032 0.00000 0.00032 2.89749 + R10 2.62446 -0.00007 -0.00005 0.00000 -0.00005 2.62441 + R11 4.05891 -0.00007 0.00064 0.00000 0.00064 4.05955 + R12 2.04631 0.00001 -0.00000 0.00000 -0.00000 2.04631 + R13 4.04046 -0.00003 0.00156 0.00000 0.00156 4.04202 + R14 2.37437 0.00001 -0.00004 0.00000 -0.00004 2.37433 + R15 2.34769 0.00009 0.00024 0.00000 0.00024 2.34792 + R16 2.53509 0.00013 -0.00006 0.00000 -0.00006 2.53502 + R17 2.83342 0.00001 -0.00019 0.00000 -0.00019 2.83323 + R18 3.41473 0.00010 0.00042 0.00000 0.00042 3.41515 + R19 2.64436 0.00001 0.00004 0.00000 0.00004 2.64440 + R20 2.64146 -0.00000 -0.00008 0.00000 -0.00008 2.64138 + R21 2.62517 0.00000 -0.00006 0.00000 -0.00006 2.62512 + R22 2.05004 0.00000 0.00002 0.00000 0.00002 2.05006 + R23 2.62951 0.00001 0.00006 0.00000 0.00006 2.62957 + R24 2.04937 -0.00000 0.00001 0.00000 0.00001 2.04938 + R25 2.63209 0.00000 0.00002 0.00000 0.00002 2.63211 + R26 2.05019 0.00000 0.00001 0.00000 0.00001 2.05020 + R27 2.62759 -0.00000 0.00002 0.00000 0.00002 2.62761 + R28 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 + R29 2.04979 0.00000 -0.00000 0.00000 -0.00000 2.04979 + R30 2.63626 -0.00004 0.00030 0.00000 0.00030 2.63656 + R31 2.62119 0.00003 -0.00043 0.00000 -0.00043 2.62076 + R32 2.04979 0.00001 0.00002 0.00000 0.00002 2.04981 + R33 2.63104 0.00005 -0.00043 0.00000 -0.00043 2.63061 + R34 3.36637 0.00001 0.00032 0.00000 0.00032 3.36669 + R35 2.62879 -0.00007 0.00021 0.00000 0.00021 2.62901 + R36 2.05029 -0.00001 0.00001 0.00000 0.00001 2.05031 + R37 2.63314 0.00001 -0.00036 0.00000 -0.00036 2.63278 + R38 2.05166 0.00001 -0.00003 0.00000 -0.00003 2.05163 + R39 2.64218 -0.00005 0.00023 0.00000 0.00023 2.64241 + R40 2.84313 -0.00001 -0.00004 0.00000 -0.00004 2.84308 + R41 2.05247 -0.00001 0.00001 0.00000 0.00001 2.05248 + R42 2.06374 0.00001 -0.00003 0.00000 -0.00003 2.06371 + R43 2.06744 0.00003 -0.00011 0.00000 -0.00011 2.06733 + R44 2.06832 -0.00004 0.00016 0.00000 0.00016 2.06847 + A1 2.09121 0.00000 0.00001 0.00000 0.00001 2.09121 + A2 2.10460 -0.00001 -0.00001 0.00000 -0.00001 2.10459 + A3 2.08738 0.00000 0.00000 0.00000 0.00000 2.08738 + A4 2.09382 0.00001 -0.00014 0.00000 -0.00014 2.09367 + A5 2.09589 -0.00001 0.00007 0.00000 0.00007 2.09595 + A6 2.09342 0.00000 0.00008 0.00000 0.00008 2.09350 + A7 2.11965 -0.00002 0.00020 0.00000 0.00020 2.11985 + A8 2.10814 0.00000 -0.00001 0.00000 -0.00001 2.10812 + A9 2.05539 0.00001 -0.00019 0.00000 -0.00019 2.05520 + A10 2.04578 -0.00002 -0.00005 0.00000 -0.00005 2.04573 + A11 2.08873 0.00009 -0.00028 0.00000 -0.00028 2.08844 + A12 2.14803 -0.00007 0.00037 0.00000 0.00037 2.14839 + A13 2.13603 0.00005 -0.00019 0.00000 -0.00019 2.13584 + A14 2.11252 -0.00005 0.00006 0.00000 0.00006 2.11259 + A15 2.03463 -0.00000 0.00011 0.00000 0.00011 2.03474 + A16 2.07910 -0.00003 0.00019 0.00000 0.00019 2.07930 + A17 2.09829 0.00001 -0.00022 0.00000 -0.00022 2.09808 + A18 2.10577 0.00002 0.00002 0.00000 0.00002 2.10579 + A19 2.02709 0.00029 0.00160 0.00000 0.00160 2.02868 + A20 2.00557 -0.00010 -0.00015 0.00000 -0.00015 2.00542 + A21 2.04443 0.00007 0.00007 0.00000 0.00007 2.04449 + A22 2.23289 0.00003 0.00009 0.00000 0.00009 2.23298 + A23 2.18826 0.00053 -0.00077 0.00000 -0.00077 2.18749 + A24 2.01760 -0.00021 -0.00024 0.00000 -0.00024 2.01737 + A25 2.30969 0.00037 -0.00155 0.00000 -0.00155 2.30814 + A26 1.95587 -0.00016 0.00180 0.00000 0.00181 1.95768 + A27 2.11468 0.00001 -0.00071 0.00000 -0.00071 2.11397 + A28 2.09951 0.00000 0.00061 0.00000 0.00062 2.10012 + A29 2.06874 -0.00001 0.00006 0.00000 0.00006 2.06880 + A30 2.10660 0.00001 0.00002 0.00000 0.00002 2.10662 + A31 2.08751 -0.00000 -0.00007 0.00000 -0.00007 2.08744 + A32 2.08902 -0.00000 0.00005 0.00000 0.00005 2.08906 + A33 2.10777 0.00001 -0.00008 0.00000 -0.00008 2.10769 + A34 2.08034 -0.00001 0.00008 0.00000 0.00008 2.08042 + A35 2.09504 0.00000 0.00001 0.00000 0.00001 2.09505 + A36 2.09940 -0.00000 -0.00004 0.00000 -0.00004 2.09936 + A37 2.08802 0.00000 0.00002 0.00000 0.00002 2.08804 + A38 2.09576 -0.00000 0.00003 0.00000 0.00003 2.09579 + A39 2.09801 0.00000 0.00004 0.00000 0.00004 2.09805 + A40 2.08838 -0.00000 0.00004 0.00000 0.00004 2.08842 + A41 2.09677 -0.00000 -0.00007 0.00000 -0.00007 2.09669 + A42 2.08570 -0.00000 0.00001 0.00000 0.00001 2.08570 + A43 2.09800 0.00000 -0.00002 0.00000 -0.00002 2.09798 + A44 2.09947 0.00000 0.00002 0.00000 0.00002 2.09948 + A45 2.09355 -0.00000 -0.00004 0.00000 -0.00004 2.09352 + A46 2.09694 -0.00001 -0.00003 0.00000 -0.00003 2.09692 + A47 2.09249 0.00001 0.00005 0.00000 0.00005 2.09254 + A48 2.08269 -0.00001 0.00022 0.00000 0.00022 2.08291 + A49 2.14259 0.00000 -0.00191 0.00000 -0.00190 2.14068 + A50 2.05675 0.00001 0.00179 0.00000 0.00179 2.05855 + A51 2.09673 0.00001 -0.00013 0.00000 -0.00013 2.09659 + A52 2.09782 0.00000 -0.00006 0.00000 -0.00006 2.09776 + A53 2.08838 -0.00002 0.00018 0.00000 0.00018 2.08856 + A54 2.11590 -0.00002 -0.00017 0.00000 -0.00017 2.11574 + A55 2.07913 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0.02260 -1.99178 + D93 -3.07469 0.00006 0.02023 0.00000 0.02023 -3.05446 + D94 -0.96755 0.00002 0.02122 0.00000 0.02122 -0.94634 + D95 1.11308 -0.00003 0.02082 0.00000 0.02082 1.13390 + Item Value Threshold Converged? + Maximum Force 0.000531 0.000450 NO + RMS Force 0.000064 0.000300 YES + Maximum Displacement 0.071762 0.001800 NO + RMS Displacement 0.019619 0.001200 NO + Predicted change in Energy=-6.010110D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.338474 -2.999182 2.173650 + 2 6 0 -2.693477 -2.722775 2.319168 + 3 6 0 -3.374175 -2.042416 1.317420 + 4 6 0 -2.727156 -1.617774 0.156334 + 5 6 0 -1.362540 -1.877007 0.056668 + 6 6 0 -0.664586 -2.573645 1.034552 + 7 1 0 -0.800420 -3.542403 2.942766 + 8 1 0 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5.027750 4.204601 2.818374 2.373350 3.638312 + 15 C 5.199725 6.106517 5.955238 4.853808 3.640379 + 16 C 5.096060 6.081734 6.129877 5.230530 4.019270 + 17 C 6.389749 7.457112 7.595433 6.728359 5.501430 + 18 C 7.264423 8.243435 8.363024 7.550395 6.442464 + 19 C 7.019239 8.199687 8.412070 7.528435 6.208662 + 20 C 8.533010 9.564353 9.732276 8.922759 7.784505 + 21 H 7.112638 7.958268 8.014170 7.251460 6.282494 + 22 C 8.325364 9.527191 9.776000 8.906580 7.594370 + 23 H 6.648136 7.867124 8.096887 7.203947 5.840445 + 24 C 9.010665 10.149412 10.376318 9.534279 8.294163 + 25 H 9.280982 10.249565 10.400177 9.626402 8.562998 + 26 H 8.932886 10.182990 10.470098 9.598060 8.250862 + 27 H 10.050358 11.204819 11.454414 10.618949 9.375899 + 28 C 5.500690 5.820074 5.384023 4.526947 4.078079 + 29 C 4.331357 4.768538 4.608125 3.978608 3.397858 + 30 C 3.794628 3.903206 3.757199 3.494137 3.319637 + 31 C 4.635785 4.343150 3.844098 3.642282 3.943598 + 32 C 5.741134 5.469354 4.734149 4.222975 4.538631 + 33 C 6.091660 6.102991 5.422729 4.618994 4.578514 + 34 H 6.159235 6.631434 6.224861 5.245126 4.611116 + 35 H 3.088773 3.256507 3.475598 3.548331 3.336034 + 36 H 4.701605 4.129532 3.648278 3.813662 4.383763 + 37 H 7.081777 7.074092 6.290628 5.391091 5.383863 + 38 S 4.213443 5.109979 5.344857 4.782261 3.765874 + 39 C 6.853166 6.337618 5.422393 5.020763 5.634210 + 40 H 6.813189 6.121498 5.243929 5.121368 5.904355 + 41 H 7.795675 7.347670 6.486692 6.056950 6.570044 + 42 H 7.076283 6.517561 5.430208 4.880352 5.590579 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144347 0.000000 + 8 H 3.390212 2.486144 0.000000 + 9 H 3.859593 4.297943 2.485525 0.000000 + 10 H 1.082860 2.470771 4.287666 4.942408 0.000000 + 11 I 3.035391 5.175556 5.988485 5.232457 3.066496 + 12 C 3.856194 5.427287 4.679245 2.685732 4.723810 + 13 O 4.216461 6.066668 5.701491 3.887831 4.878325 + 14 O 4.804620 6.090903 4.851366 2.476385 5.756624 + 15 C 3.863676 5.707395 7.136199 6.897526 3.325824 + 16 C 3.933239 5.445892 7.025748 7.094326 3.317462 + 17 C 5.296034 6.583246 8.352571 8.566482 4.543396 + 18 C 6.279435 7.442673 9.084641 9.272105 5.629435 + 19 C 5.898922 7.113612 9.095693 9.429854 4.992168 + 20 C 7.565156 8.628043 10.382872 10.652150 6.838728 + 21 H 6.209359 7.355390 8.767842 8.852835 5.718869 + 22 C 7.253352 8.344995 10.392569 10.791454 6.325074 + 23 H 5.493970 6.737515 8.777480 9.137259 4.531709 + 24 C 7.995170 9.037090 10.985233 11.351624 7.142408 + 25 H 8.374119 9.375374 11.031902 11.275180 7.710319 + 26 H 7.862537 8.899825 11.042782 11.506397 6.879139 + 27 H 9.055886 10.034868 12.023551 12.430576 8.183758 + 28 C 4.645873 6.189487 6.691410 5.998332 4.780183 + 29 C 3.623786 4.916776 5.592683 5.342606 3.760407 + 30 C 3.506017 4.420821 4.584870 4.358915 3.969964 + 31 C 4.455077 5.383394 4.926327 4.117255 5.099080 + 32 C 5.319418 6.566256 6.137123 4.921977 5.894970 + 33 C 5.378361 6.891750 6.909897 5.803286 5.734868 + 34 H 5.147992 6.799302 7.552201 6.900096 5.086275 + 35 H 3.133538 3.558294 3.813089 4.143332 3.623449 + 36 H 4.819274 5.417752 4.505451 3.689710 5.592535 + 37 H 6.290272 7.911428 7.899853 6.604910 6.610774 + 38 S 3.426638 4.476739 5.913715 6.269453 3.058744 + 39 C 6.539211 7.726409 6.894781 5.317761 7.219805 + 40 H 6.719044 7.652464 6.523482 4.972552 7.496165 + 41 H 7.440273 8.626890 7.892418 6.400828 8.042902 + 42 H 6.667926 8.032436 7.138121 5.263594 7.378597 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.386234 0.000000 + 13 O 2.809016 1.256442 0.000000 + 14 O 4.583775 1.242467 2.245444 0.000000 + 15 C 2.138945 5.374140 4.889429 6.505222 0.000000 + 16 C 3.113451 5.957185 5.711167 6.993252 1.341477 + 17 C 4.471020 7.434147 7.126785 8.461974 2.405122 + 18 C 5.491933 8.194242 7.956096 9.112934 3.545753 + 19 C 5.058672 8.260045 7.843604 9.370220 2.962660 + 20 C 6.747770 9.557128 9.267689 10.486000 4.705441 + 21 H 5.494833 7.845348 7.709839 8.657868 3.813825 + 22 C 6.404076 9.617001 9.175439 10.713659 4.287331 + 23 H 4.692040 7.963083 7.499016 9.129963 2.786459 + 24 C 7.145153 10.205250 9.821717 11.223914 5.011315 + 25 H 7.578975 10.219485 9.974195 11.075385 5.613133 + 26 H 7.027998 10.319419 9.822414 11.457654 4.981176 + 27 H 8.202911 11.281210 10.878873 12.296965 6.067135 + 28 C 3.644264 4.761493 4.795400 5.371377 3.504119 + 29 C 3.577474 4.649210 4.911582 5.308858 3.437636 + 30 C 4.221490 4.275858 4.884278 4.696450 4.578687 + 31 C 4.824558 4.006528 4.742072 4.084308 5.520899 + 32 C 4.874725 4.119353 4.606871 4.144155 5.574114 + 33 C 4.310718 4.498283 4.628621 4.824023 4.659342 + 34 H 3.683147 5.424084 5.229437 6.144643 3.062468 + 35 H 4.641479 4.628785 5.357332 5.046412 4.981276 + 36 H 5.594048 4.195106 5.140514 4.009719 6.457930 + 37 H 4.793055 5.015550 4.959971 5.285029 5.106471 + 38 S 3.816723 5.748596 5.888585 6.599460 2.885390 + 39 C 5.987489 4.552328 5.083302 4.189121 6.903314 + 40 H 6.598548 4.745058 5.494466 4.169594 7.618306 + 41 H 6.731470 5.578827 6.002111 5.239331 7.428150 + 42 H 5.780221 4.095034 4.491174 3.663314 6.927417 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499279 0.000000 + 18 C 2.524831 1.399356 0.000000 + 19 C 2.513552 1.397756 2.404276 0.000000 + 20 C 3.801534 2.423405 1.389153 2.776565 0.000000 + 21 H 2.731672 2.152873 1.084847 3.389588 2.144696 + 22 C 3.796561 2.424795 2.778158 1.391510 2.404360 + 23 H 2.706776 2.146819 3.386751 1.084486 3.861010 + 24 C 4.304771 2.806052 2.412733 2.411804 1.392852 + 25 H 4.667198 3.402364 2.144132 3.861464 1.084921 + 26 H 4.658988 3.403384 3.863014 2.146481 3.390353 + 27 H 5.389425 3.890751 3.395820 3.396119 2.153323 + 28 C 3.171433 4.161557 4.208841 5.466885 5.512912 + 29 C 2.844338 3.990586 4.210224 5.264031 5.573769 + 30 C 4.073106 5.272776 5.501753 6.495597 6.842657 + 31 C 5.192801 6.399174 6.533909 7.660532 7.859045 + 32 C 5.396660 6.528211 6.559281 7.819475 7.842828 + 33 C 4.515164 5.519690 5.496405 6.808223 6.741839 + 34 H 2.771290 3.510646 3.491633 4.784055 4.730765 + 35 H 4.395581 5.572508 5.887914 6.696963 7.197423 + 36 H 6.139050 7.368998 7.523515 8.603814 8.841823 + 37 H 5.095706 5.965399 5.854944 7.212604 6.999449 + 38 S 1.807219 2.749275 3.187180 3.899368 4.504358 + 39 C 6.838229 7.956728 7.940388 9.240494 9.182035 + 40 H 7.500957 8.668651 8.677492 9.954057 9.939869 + 41 H 7.287846 8.261986 8.071873 9.583191 9.224577 + 42 H 7.071841 8.246755 8.347243 9.459340 9.600952 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862988 0.000000 + 23 H 4.285386 2.150162 0.000000 + 24 C 3.393104 1.390471 3.394035 0.000000 + 25 H 2.463039 3.389649 4.945912 2.152177 0.000000 + 26 H 4.947844 1.084924 2.471208 2.150588 4.290165 + 27 H 4.287943 2.152093 4.291487 1.084700 2.482344 + 28 C 3.496600 6.527251 5.821670 6.551610 5.890404 + 29 C 3.583674 6.408883 5.529252 6.544232 6.041208 + 30 C 4.835849 7.665787 6.673998 7.821116 7.261985 + 31 C 5.765171 8.819783 7.851774 8.912196 8.188523 + 32 C 5.740961 8.926359 8.074654 8.941611 8.107136 + 33 C 4.708853 7.851592 7.135678 7.827586 7.013270 + 34 H 2.871155 5.754949 5.224988 5.737524 5.128188 + 35 H 5.314482 7.873383 6.802116 8.097222 7.657246 + 36 H 6.754373 9.779012 8.749908 9.890203 9.158312 + 37 H 5.081176 8.173182 7.579050 8.084094 7.203171 + 38 S 2.907543 5.033969 4.168376 5.286674 5.140230 + 39 C 7.089181 10.330126 9.487888 10.308760 9.377507 + 40 H 7.814916 11.074492 10.168098 11.073085 10.135706 + 41 H 7.153249 10.575608 9.934440 10.419335 9.300671 + 42 H 7.575880 10.585832 9.625811 10.653950 9.862718 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482221 0.000000 + 28 C 7.516448 7.552319 0.000000 + 29 C 7.370579 7.578913 1.395209 0.000000 + 30 C 8.602177 8.847548 2.405805 1.392057 0.000000 + 31 C 9.777982 9.925285 2.774028 2.411909 1.391211 + 32 C 9.906897 9.929608 2.428937 2.812203 2.426098 + 33 C 8.837682 8.797401 1.386845 2.408721 2.769860 + 34 H 6.744365 6.715549 1.084713 2.154812 3.391780 + 35 H 8.759901 9.116733 3.392762 2.152704 1.084977 + 36 H 10.721996 10.901589 3.859624 3.389481 2.141179 + 37 H 9.149353 9.004256 2.137794 3.388040 3.855928 + 38 S 5.948999 6.328112 2.793356 1.781577 2.726968 + 39 C 11.310356 11.273405 3.804041 4.316376 3.811517 + 40 H 12.052835 12.048722 4.583400 4.828542 4.026572 + 41 H 11.587100 11.329276 4.132801 4.827696 4.482632 + 42 H 11.523173 11.632289 4.166155 4.798550 4.408964 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393208 0.000000 + 33 C 2.391936 1.398302 0.000000 + 34 H 3.858705 3.407088 2.144626 0.000000 + 35 H 2.146346 3.402526 3.854473 4.294083 0.000000 + 36 H 1.085677 2.148316 3.380890 4.944315 2.456753 + 37 H 3.379299 2.151332 1.086123 2.456426 4.940486 + 38 S 4.033051 4.592260 4.073414 2.955719 2.845921 + 39 C 2.529575 1.504495 2.520766 4.664847 4.674137 + 40 H 2.637749 2.155951 3.426967 5.535210 4.697712 + 41 H 3.287185 2.155792 2.803695 4.863930 5.390047 + 42 H 3.212641 2.151156 2.867825 4.922042 5.280985 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283513 0.000000 + 38 S 4.867370 4.930831 0.000000 + 39 C 2.738386 2.718649 6.096662 0.000000 + 40 H 2.390732 3.775327 6.568511 1.092068 0.000000 + 41 H 3.555194 2.705230 6.579900 1.093983 1.771954 + 42 H 3.439006 2.838568 6.558916 1.094589 1.768153 + 41 42 + 41 H 0.000000 + 42 H 1.762965 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.787344 -1.595198 2.921129 + 2 6 0 -3.111100 -1.176734 2.842609 + 3 6 0 -3.667046 -0.861668 1.609160 + 4 6 0 -2.923489 -0.948818 0.431620 + 5 6 0 -1.590591 -1.335236 0.547276 + 6 6 0 -1.018067 -1.675565 1.765921 + 7 1 0 -1.347374 -1.857651 3.876993 + 8 1 0 -3.713445 -1.106405 3.741910 + 9 1 0 -4.700462 -0.543586 1.531283 + 10 1 0 0.015471 -1.993993 1.820594 + 11 53 0 -0.309018 -1.422231 -1.174602 + 12 6 0 -3.600568 -0.670431 -0.915613 + 13 8 0 -3.004294 -1.143676 -1.915184 + 14 8 0 -4.669567 -0.037627 -0.892667 + 15 6 0 1.762136 -1.011078 -0.833487 + 16 6 0 2.246263 -0.213160 0.130105 + 17 6 0 3.731812 -0.011096 0.117840 + 18 6 0 4.287463 1.272636 0.156334 + 19 6 0 4.592806 -1.109106 0.035454 + 20 6 0 5.663393 1.452168 0.090520 + 21 1 0 3.635553 2.136810 0.227818 + 22 6 0 5.971443 -0.929655 -0.023353 + 23 1 0 4.174675 -2.109689 0.025037 + 24 6 0 6.511931 0.351234 0.001279 + 25 1 0 6.074931 2.455843 0.108599 + 26 1 0 6.623433 -1.794868 -0.081438 + 27 1 0 7.586499 0.492576 -0.042311 + 28 6 0 0.234175 2.132368 -0.582627 + 29 6 0 0.124837 1.593839 0.699809 + 30 6 0 -1.035915 1.814827 1.435772 + 31 6 0 -2.075275 2.563207 0.892517 + 32 6 0 -1.991895 3.086084 -0.396156 + 33 6 0 -0.818010 2.857995 -1.120875 + 34 1 0 1.132288 1.967189 -1.168043 + 35 1 0 -1.144213 1.385044 2.426092 + 36 1 0 -2.976714 2.718277 1.477373 + 37 1 0 -0.725562 3.256763 -2.126907 + 38 16 0 1.446721 0.687388 1.477617 + 39 6 0 -3.129836 3.856540 -1.008521 + 40 1 0 -3.931460 4.020928 -0.285341 + 41 1 0 -2.794002 4.830512 -1.376481 + 42 1 0 -3.551039 3.313761 -1.860637 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2618316 0.1130192 0.1021216 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.5568608909 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.5199081730 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.5145306906 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.56D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999950 -0.009793 0.000449 0.001776 Ang= -1.14 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38599707. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3579. + Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 2614 368. + Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3562. + Iteration 1 A^-1*A deviation from orthogonality is 4.72D-15 for 3024 2393. + Error on total polarization charges = 0.06465 + SCF Done: E(RwB97XD) = -8316.25175961 A.U. after 15 cycles + NFock= 15 Conv=0.33D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000015981 -0.000012687 0.000003859 + 2 6 0.000018558 0.000011166 0.000002790 + 3 6 0.000013482 -0.000002810 -0.000015696 + 4 6 -0.000012748 0.000004192 0.000008258 + 5 6 0.000000080 0.000015863 0.000002812 + 6 6 0.000032345 0.000023059 -0.000055550 + 7 1 -0.000000538 0.000003639 0.000004686 + 8 1 0.000002342 -0.000003132 -0.000000546 + 9 1 -0.000002553 -0.000003049 -0.000004649 + 10 1 0.000036871 0.000012026 -0.000015699 + 11 53 -0.000027428 0.000002074 0.000052050 + 12 6 0.000025940 0.000044761 0.000020088 + 13 8 0.000026125 -0.000017434 0.000012320 + 14 8 -0.000067634 0.000025692 -0.000045802 + 15 6 -0.000041308 -0.000056124 -0.000046972 + 16 6 0.000025425 -0.000000217 0.000012263 + 17 6 -0.000015827 0.000010480 -0.000013598 + 18 6 0.000016308 -0.000009375 0.000010467 + 19 6 0.000003332 0.000005690 0.000000304 + 20 6 -0.000008932 0.000003037 0.000010553 + 21 1 -0.000001660 0.000005968 -0.000004651 + 22 6 0.000010656 0.000009978 0.000002548 + 23 1 -0.000005155 0.000002767 0.000005209 + 24 6 0.000006033 -0.000009974 -0.000005505 + 25 1 0.000002494 -0.000000669 -0.000000889 + 26 1 0.000002356 -0.000003186 0.000003556 + 27 1 0.000001548 -0.000001010 -0.000000026 + 28 6 0.000032790 -0.000023987 0.000095013 + 29 6 0.000076575 0.000036260 -0.000077970 + 30 6 -0.000072240 0.000083632 0.000041026 + 31 6 0.000024519 -0.000039280 0.000042387 + 32 6 0.000100739 -0.000024845 -0.000228180 + 33 6 -0.000073791 0.000056108 0.000048456 + 34 1 0.000009069 -0.000025081 -0.000017750 + 35 1 -0.000025468 -0.000001942 0.000015011 + 36 1 -0.000023344 -0.000011230 -0.000005496 + 37 1 -0.000005129 -0.000031420 -0.000010214 + 38 16 -0.000024601 -0.000042306 0.000016984 + 39 6 -0.000102084 -0.000156089 0.000071467 + 40 1 -0.000007199 0.000059888 0.000031877 + 41 1 0.000027841 0.000019327 0.000015337 + 42 1 0.000038190 0.000040238 0.000019868 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000228180 RMS 0.000040275 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000251906 RMS 0.000049826 + Search for a local minimum. + Step number 41 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 + DE= 4.07D-06 DEPred=-6.01D-06 R=-6.77D-01 + Trust test=-6.77D-01 RLast= 5.94D-02 DXMaxT set to 5.00D-02 + ITU= -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 + ITU= 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 + ITU= 0 + Eigenvalues --- 0.00009 0.00096 0.00566 0.00773 0.01261 + Eigenvalues --- 0.01382 0.01616 0.01710 0.01761 0.01793 + Eigenvalues --- 0.01802 0.01841 0.01860 0.02047 0.02109 + Eigenvalues --- 0.02165 0.02214 0.02346 0.02414 0.02436 + Eigenvalues --- 0.02521 0.02541 0.02569 0.02720 0.02745 + Eigenvalues --- 0.02806 0.02830 0.02891 0.02918 0.02956 + Eigenvalues --- 0.03004 0.03119 0.04001 0.05338 0.05702 + Eigenvalues --- 0.07927 0.08526 0.10538 0.10696 0.11133 + Eigenvalues --- 0.11152 0.11182 0.11367 0.11585 0.11822 + Eigenvalues --- 0.12110 0.12196 0.12232 0.12244 0.12464 + Eigenvalues --- 0.12543 0.12662 0.13192 0.13407 0.14310 + Eigenvalues --- 0.16007 0.16184 0.17233 0.17623 0.18641 + Eigenvalues --- 0.18817 0.19046 0.19230 0.19361 0.19427 + Eigenvalues --- 0.19459 0.19598 0.19883 0.20448 0.20864 + Eigenvalues --- 0.22184 0.23503 0.24777 0.26056 0.27057 + Eigenvalues --- 0.28215 0.29337 0.29641 0.31070 0.32872 + Eigenvalues --- 0.33297 0.33642 0.34163 0.34683 0.35502 + Eigenvalues --- 0.35963 0.36028 0.36108 0.36154 0.36177 + Eigenvalues --- 0.36244 0.36261 0.36279 0.36319 0.36432 + Eigenvalues --- 0.36479 0.36869 0.37998 0.39949 0.41761 + Eigenvalues --- 0.42271 0.42530 0.42742 0.42915 0.43627 + Eigenvalues --- 0.47305 0.47705 0.47736 0.47791 0.48028 + Eigenvalues --- 0.48458 0.51650 0.51680 0.51898 0.54705 + Eigenvalues --- 0.57482 0.66520 0.77892 0.94317 4.97790 + Eigenvalue 1 is 9.30D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.41163 -0.40871 -0.39833 -0.38940 -0.38649 + D93 D77 D76 D39 D38 + 1 -0.37610 0.12173 0.09744 0.09129 0.05445 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 + RFO step: Lambda=-3.42749145D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.20302 0.00000 0.00000 0.79698 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.01483901 RMS(Int)= 0.00003789 + Iteration 2 RMS(Cart)= 0.00008974 RMS(Int)= 0.00000009 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62774 0.00001 -0.00006 0.00000 -0.00006 2.62769 + R2 2.62716 0.00001 0.00007 0.00000 0.00007 2.62723 + R3 2.04940 0.00000 0.00001 0.00000 0.00001 2.04941 + R4 2.62511 0.00003 0.00000 0.00000 0.00000 2.62512 + R5 2.04973 0.00000 0.00001 0.00000 0.00001 2.04973 + R6 2.63688 -0.00002 0.00003 0.00000 0.00003 2.63691 + R7 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 + R8 2.63162 -0.00001 0.00018 0.00000 0.00018 2.63180 + R9 2.89749 0.00004 0.00024 0.00000 0.00024 2.89774 + R10 2.62441 -0.00005 -0.00004 0.00000 -0.00004 2.62437 + R11 4.05955 -0.00011 0.00048 0.00000 0.00048 4.06003 + R12 2.04631 0.00004 -0.00000 0.00000 -0.00000 2.04630 + R13 4.04202 -0.00006 0.00118 0.00000 0.00118 4.04320 + R14 2.37433 -0.00000 -0.00003 0.00000 -0.00003 2.37430 + R15 2.34792 0.00006 0.00018 0.00000 0.00018 2.34810 + R16 2.53502 0.00004 -0.00005 0.00000 -0.00005 2.53498 + R17 2.83323 0.00002 -0.00014 0.00000 -0.00014 2.83308 + R18 3.41515 0.00004 0.00031 0.00000 0.00031 3.41546 + R19 2.64440 0.00001 0.00003 0.00000 0.00003 2.64443 + R20 2.64138 -0.00000 -0.00006 0.00000 -0.00006 2.64132 + R21 2.62512 -0.00000 -0.00004 0.00000 -0.00004 2.62508 + R22 2.05006 0.00000 0.00002 0.00000 0.00002 2.05008 + R23 2.62957 0.00001 0.00005 0.00000 0.00005 2.62962 + R24 2.04938 -0.00000 0.00001 0.00000 0.00001 2.04939 + R25 2.63211 0.00001 0.00002 0.00000 0.00002 2.63213 + R26 2.05020 0.00000 0.00001 0.00000 0.00001 2.05021 + R27 2.62761 -0.00001 0.00001 0.00000 0.00001 2.62762 + R28 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 + R29 2.04979 0.00000 -0.00000 0.00000 -0.00000 2.04978 + R30 2.63656 -0.00005 0.00023 0.00000 0.00023 2.63679 + R31 2.62076 0.00007 -0.00033 0.00000 -0.00033 2.62043 + R32 2.04981 0.00001 0.00001 0.00000 0.00001 2.04982 + R33 2.63061 0.00007 -0.00033 0.00000 -0.00033 2.63028 + R34 3.36669 -0.00001 0.00024 0.00000 0.00024 3.36693 + R35 2.62901 -0.00010 0.00016 0.00000 0.00016 2.62917 + R36 2.05031 0.00001 0.00001 0.00000 0.00001 2.05032 + R37 2.63278 -0.00001 -0.00027 0.00000 -0.00027 2.63251 + R38 2.05163 0.00002 -0.00002 0.00000 -0.00002 2.05161 + R39 2.64241 -0.00004 0.00017 0.00000 0.00017 2.64258 + R40 2.84308 -0.00000 -0.00003 0.00000 -0.00003 2.84305 + R41 2.05248 -0.00001 0.00001 0.00000 0.00001 2.05248 + R42 2.06371 0.00002 -0.00003 0.00000 -0.00003 2.06368 + R43 2.06733 0.00002 -0.00009 0.00000 -0.00009 2.06724 + R44 2.06847 -0.00004 0.00012 0.00000 0.00012 2.06859 + A1 2.09121 -0.00001 0.00001 0.00000 0.00001 2.09122 + A2 2.10459 0.00000 -0.00001 0.00000 -0.00001 2.10458 + A3 2.08738 0.00001 0.00000 0.00000 0.00000 2.08738 + A4 2.09367 0.00002 -0.00011 0.00000 -0.00011 2.09357 + A5 2.09595 -0.00001 0.00005 0.00000 0.00005 2.09600 + A6 2.09350 -0.00001 0.00006 0.00000 0.00006 2.09356 + A7 2.11985 -0.00002 0.00015 0.00000 0.00015 2.12000 + A8 2.10812 0.00001 -0.00001 0.00000 -0.00001 2.10812 + A9 2.05520 0.00001 -0.00014 0.00000 -0.00014 2.05506 + A10 2.04573 -0.00003 -0.00004 0.00000 -0.00004 2.04569 + A11 2.08844 0.00012 -0.00021 0.00000 -0.00021 2.08823 + A12 2.14839 -0.00008 0.00028 0.00000 0.00028 2.14867 + A13 2.13584 0.00008 -0.00014 0.00000 -0.00014 2.13570 + A14 2.11259 -0.00002 0.00005 0.00000 0.00005 2.11263 + A15 2.03474 -0.00006 0.00009 0.00000 0.00009 2.03483 + A16 2.07930 -0.00004 0.00015 0.00000 0.00015 2.07944 + A17 2.09808 0.00004 -0.00016 0.00000 -0.00016 2.09791 + A18 2.10579 0.00000 0.00002 0.00000 0.00002 2.10581 + A19 2.02868 -0.00017 0.00120 0.00000 0.00120 2.02989 + A20 2.00542 -0.00010 -0.00011 0.00000 -0.00011 2.00531 + A21 2.04449 0.00012 0.00005 0.00000 0.00005 2.04454 + A22 2.23298 -0.00002 0.00007 0.00000 0.00007 2.23305 + A23 2.18749 -0.00022 -0.00058 0.00000 -0.00058 2.18691 + A24 2.01737 0.00008 -0.00018 0.00000 -0.00018 2.01718 + A25 2.30814 -0.00008 -0.00117 0.00000 -0.00117 2.30696 + A26 1.95768 -0.00000 0.00136 0.00000 0.00136 1.95904 + A27 2.11397 -0.00000 -0.00054 0.00000 -0.00054 2.11343 + A28 2.10012 0.00002 0.00046 0.00000 0.00046 2.10059 + A29 2.06880 -0.00001 0.00004 0.00000 0.00004 2.06884 + A30 2.10662 0.00001 0.00002 0.00000 0.00002 2.10664 + A31 2.08744 -0.00000 -0.00005 0.00000 -0.00005 2.08739 + A32 2.08906 -0.00001 0.00004 0.00000 0.00004 2.08910 + A33 2.10769 0.00001 -0.00006 0.00000 -0.00006 2.10763 + A34 2.08042 -0.00001 0.00006 0.00000 0.00006 2.08047 + A35 2.09505 0.00000 0.00001 0.00000 0.00001 2.09506 + A36 2.09936 0.00000 -0.00003 0.00000 -0.00003 2.09933 + A37 2.08804 0.00000 0.00001 0.00000 0.00001 2.08805 + A38 2.09579 -0.00000 0.00002 0.00000 0.00002 2.09581 + A39 2.09805 0.00000 0.00003 0.00000 0.00003 2.09808 + A40 2.08842 0.00000 0.00003 0.00000 0.00003 2.08845 + A41 2.09669 -0.00000 -0.00006 0.00000 -0.00006 2.09664 + A42 2.08570 -0.00000 0.00000 0.00000 0.00000 2.08571 + A43 2.09798 0.00000 -0.00002 0.00000 -0.00002 2.09796 + A44 2.09948 0.00000 0.00001 0.00000 0.00001 2.09950 + A45 2.09352 -0.00001 -0.00003 0.00000 -0.00003 2.09349 + A46 2.09692 -0.00001 -0.00002 0.00000 -0.00002 2.09689 + A47 2.09254 0.00002 0.00003 0.00000 0.00003 2.09257 + A48 2.08291 -0.00001 0.00017 0.00000 0.00017 2.08308 + A49 2.14068 0.00008 -0.00144 0.00000 -0.00144 2.13924 + A50 2.05855 -0.00006 0.00135 0.00000 0.00135 2.05990 + A51 2.09659 0.00002 -0.00010 0.00000 -0.00010 2.09649 + A52 2.09776 0.00002 -0.00005 0.00000 -0.00005 2.09771 + A53 2.08856 -0.00004 0.00014 0.00000 0.00014 2.08870 + A54 2.11574 -0.00001 -0.00013 0.00000 -0.00013 2.11561 + A55 2.07920 0.00001 0.00005 0.00000 0.00005 2.07926 + A56 2.08790 -0.00001 0.00005 0.00000 0.00005 2.08796 + A57 2.05830 0.00003 0.00027 0.00000 0.00027 2.05856 + A58 2.12165 -0.00015 0.00015 0.00000 0.00015 2.12180 + A59 2.10314 0.00012 -0.00044 0.00000 -0.00044 2.10270 + A60 2.11896 -0.00002 -0.00021 0.00000 -0.00021 2.11875 + A61 2.07946 0.00000 0.00023 0.00000 0.00023 2.07970 + A62 2.08476 0.00001 -0.00003 0.00000 -0.00003 2.08473 + A63 1.82995 0.00006 -0.00297 0.00000 -0.00297 1.82699 + A64 1.94201 0.00006 0.00013 0.00000 0.00013 1.94215 + A65 1.93975 -0.00006 0.00020 0.00000 0.00020 1.93995 + A66 1.93261 0.00001 -0.00030 0.00000 -0.00030 1.93231 + A67 1.89026 -0.00003 0.00040 0.00000 0.00040 1.89066 + A68 1.88357 0.00002 -0.00026 0.00000 -0.00026 1.88331 + A69 1.87315 -0.00000 -0.00019 0.00000 -0.00019 1.87296 + D1 0.01846 -0.00000 -0.00015 0.00000 -0.00015 0.01831 + D2 -3.13483 -0.00000 -0.00001 0.00000 -0.00001 -3.13485 + D3 -3.12586 -0.00001 -0.00022 0.00000 -0.00022 -3.12609 + D4 0.00403 -0.00001 -0.00008 0.00000 -0.00008 0.00394 + D5 -0.00100 0.00000 -0.00002 0.00000 -0.00002 -0.00102 + D6 3.13410 -0.00001 -0.00057 0.00000 -0.00057 3.13354 + D7 -3.13989 0.00001 0.00005 0.00000 0.00005 -3.13984 + D8 -0.00478 -0.00000 -0.00050 0.00000 -0.00050 -0.00528 + D9 -0.00489 -0.00001 -0.00001 0.00000 -0.00001 -0.00490 + D10 3.13086 -0.00000 0.00035 0.00000 0.00035 3.13121 + D11 -3.13479 -0.00001 -0.00016 0.00000 -0.00016 -3.13495 + D12 0.00096 -0.00000 0.00021 0.00000 0.00021 0.00116 + D13 -0.02535 0.00001 0.00035 0.00000 0.00035 -0.02500 + D14 3.07948 0.00001 0.00103 0.00000 0.00103 3.08051 + D15 3.12191 0.00001 -0.00000 0.00000 -0.00000 3.12191 + D16 -0.05644 0.00000 0.00068 0.00000 0.00068 -0.05576 + D17 0.04371 -0.00001 -0.00054 0.00000 -0.00054 0.04317 + D18 -3.09211 0.00001 0.00081 0.00000 0.00081 -3.09130 + D19 -3.05976 -0.00001 -0.00123 0.00000 -0.00123 -3.06099 + D20 0.08761 0.00001 0.00012 0.00000 0.00012 0.08773 + D21 -2.78792 0.00001 -0.00197 0.00000 -0.00197 -2.78990 + D22 0.32988 -0.00002 -0.00180 0.00000 -0.00180 0.32808 + D23 0.31465 0.00000 -0.00126 0.00000 -0.00126 0.31339 + D24 -2.85073 -0.00002 -0.00109 0.00000 -0.00109 -2.85182 + D25 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Item Value Threshold Converged? + Maximum Force 0.000252 0.000450 YES + RMS Force 0.000050 0.000300 YES + Maximum Displacement 0.054167 0.001800 NO + RMS Displacement 0.014868 0.001200 NO + Predicted change in Energy=-3.843287D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.340050 -3.015657 2.174638 + 2 6 0 -2.694941 -2.740422 2.323105 + 3 6 0 -3.377090 -2.056034 1.325093 + 4 6 0 -2.731799 -1.626114 0.164968 + 5 6 0 -1.367199 -1.884752 0.062214 + 6 6 0 -0.667835 -2.585124 1.036385 + 7 1 0 -0.800736 -3.561781 2.940816 + 8 1 0 -3.222354 -3.068754 3.212232 + 9 1 0 -4.435484 -1.842703 1.422482 + 10 1 0 0.388920 -2.789556 0.917817 + 11 53 0 -0.233303 -1.196885 -1.628074 + 12 6 0 -3.541277 -0.945537 -0.945404 + 13 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2.730975 2.152863 1.084856 3.389582 2.144705 + 22 C 3.796664 2.424747 2.778126 1.391536 2.404376 + 23 H 2.707330 2.146830 3.386794 1.084491 3.861081 + 24 C 4.304631 2.806025 2.412700 2.411852 1.392862 + 25 H 4.666738 3.402378 2.144123 3.861531 1.084925 + 26 H 4.659238 3.403355 3.862982 2.146521 3.390347 + 27 H 5.389279 3.890722 3.395784 3.396167 2.153320 + 28 C 3.168559 4.149611 4.188025 5.456960 5.489517 + 29 C 2.841320 3.985153 4.201330 5.260281 5.564613 + 30 C 4.068093 5.269340 5.497882 6.493484 6.839653 + 31 C 5.186511 6.392758 6.525917 7.655197 7.850950 + 32 C 5.389973 6.517314 6.543650 7.809430 7.824854 + 33 C 4.510097 5.506228 5.474600 6.795955 6.716106 + 34 H 2.771098 3.495303 3.462376 4.771398 4.697917 + 35 H 4.390831 5.572869 5.890515 6.698657 7.202545 + 36 H 6.132234 7.363923 7.518474 8.599710 8.837598 + 37 H 5.091217 5.949434 5.828031 7.197422 6.966238 + 38 S 1.807385 2.750599 3.188475 3.901294 4.506243 + 39 C 6.830201 7.944131 7.923193 9.228073 9.161663 + 40 H 7.494999 8.658703 8.662410 9.945214 9.922044 + 41 H 7.279436 8.248107 8.053410 9.568537 9.201946 + 42 H 7.061274 8.231786 8.328554 9.443907 9.579008 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862965 0.000000 + 23 H 4.285398 2.150193 0.000000 + 24 C 3.393102 1.390478 3.394084 0.000000 + 25 H 2.463068 3.389676 4.945987 2.152201 0.000000 + 26 H 4.947821 1.084922 2.471269 2.150559 4.290163 + 27 H 4.287945 2.152106 4.291535 1.084699 2.482358 + 28 C 3.472218 6.512642 5.817346 6.531309 5.863540 + 29 C 3.572666 6.403700 5.527973 6.536763 6.030731 + 30 C 4.830710 7.664116 6.672473 7.819054 7.258775 + 31 C 5.756016 8.813902 7.847804 8.905092 8.179648 + 32 C 5.723923 8.913317 8.067985 8.925061 8.086712 + 33 C 4.684620 7.834187 7.128876 7.804322 6.983495 + 34 H 2.836855 5.735214 5.220396 5.709401 5.090656 + 35 H 5.316063 7.877569 6.802503 8.102908 7.663357 + 36 H 6.748499 9.775506 8.746096 9.886634 9.154122 + 37 H 5.051967 8.150704 7.570862 8.053679 7.164197 + 38 S 2.907920 5.036294 4.170230 5.289020 5.141972 + 39 C 7.071336 10.314205 9.478792 10.289248 9.354513 + 40 H 7.798191 11.062435 10.162920 11.056962 10.114755 + 41 H 7.135031 10.556769 9.923006 10.396872 9.275320 + 42 H 7.557403 10.566971 9.613268 10.632105 9.838751 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482187 0.000000 + 28 C 7.503420 7.530432 0.000000 + 29 C 7.366367 7.571090 1.395330 0.000000 + 30 C 8.601160 8.845839 2.405878 1.391885 0.000000 + 31 C 9.772787 9.918058 2.774041 2.411763 1.391296 + 32 C 9.894688 9.911710 2.428725 2.811858 2.425960 + 33 C 8.821550 8.771946 1.386673 2.408657 2.769991 + 34 H 6.726903 6.685306 1.084720 2.154914 3.391796 + 35 H 8.764541 9.123695 3.392816 2.152525 1.084983 + 36 H 10.719032 10.898452 3.859626 3.389346 2.141280 + 37 H 9.128224 8.970445 2.137787 3.388100 3.856065 + 38 S 5.951518 6.330642 2.792494 1.781705 2.728027 + 39 C 11.294947 11.252091 3.803609 4.315961 3.811449 + 40 H 12.041777 12.030943 4.582966 4.828745 4.027616 + 41 H 11.568306 11.304531 4.128995 4.828100 4.486773 + 42 H 11.504457 11.608629 4.169005 4.796692 4.403661 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393063 0.000000 + 33 C 2.392082 1.398392 0.000000 + 34 H 3.858725 3.406961 2.144498 0.000000 + 35 H 2.146511 3.402446 3.854610 4.294045 0.000000 + 36 H 1.085667 2.148209 3.381012 4.944325 2.457016 + 37 H 3.379364 2.151398 1.086126 2.456514 4.940627 + 38 S 4.033911 4.592191 4.072789 2.953994 2.847529 + 39 C 2.529544 1.504477 2.520511 4.664444 4.674184 + 40 H 2.638804 2.156021 3.426378 5.534585 4.699336 + 41 H 3.292306 2.155887 2.797806 4.858180 5.396056 + 42 H 3.206528 2.150970 2.873386 4.927026 5.273624 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283523 0.000000 + 38 S 4.868605 4.929997 0.000000 + 39 C 2.738468 2.718196 6.096537 0.000000 + 40 H 2.392625 3.773996 6.569458 1.092055 0.000000 + 41 H 3.563431 2.693796 6.581290 1.093937 1.772165 + 42 H 3.429510 2.849479 6.556169 1.094651 1.768025 + 41 42 + 41 H 0.000000 + 42 H 1.762856 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.796102 -1.649050 2.898553 + 2 6 0 -3.118881 -1.226270 2.827567 + 3 6 0 -3.673557 -0.886653 1.600074 + 4 6 0 -2.929800 -0.953030 0.421286 + 5 6 0 -1.597812 -1.344924 0.529966 + 6 6 0 -1.026610 -1.709341 1.742224 + 7 1 0 -1.357001 -1.930372 3.849441 + 8 1 0 -3.721402 -1.171559 3.727838 + 9 1 0 -4.706142 -0.564558 1.527855 + 10 1 0 0.006342 -2.030543 1.791432 + 11 53 0 -0.315169 -1.400670 -1.192728 + 12 6 0 -3.605844 -0.646208 -0.920426 + 13 8 0 -3.009544 -1.099713 -1.929071 + 14 8 0 -4.674025 -0.012407 -0.885150 + 15 6 0 1.758102 -1.003238 -0.844374 + 16 6 0 2.244365 -0.222937 0.132443 + 17 6 0 3.730019 -0.022148 0.121306 + 18 6 0 4.286289 1.260642 0.178398 + 19 6 0 4.590292 -1.119064 0.019635 + 20 6 0 5.662089 1.440706 0.111797 + 21 1 0 3.634850 2.123816 0.264835 + 22 6 0 5.968875 -0.939196 -0.039769 + 23 1 0 4.171729 -2.119208 -0.005608 + 24 6 0 6.509944 0.340970 0.003237 + 25 1 0 6.074062 2.443843 0.144302 + 26 1 0 6.620406 -1.803602 -0.113031 + 27 1 0 7.584444 0.482597 -0.041071 + 28 6 0 0.258559 2.151322 -0.545229 + 29 6 0 0.133065 1.584313 0.723509 + 30 6 0 -1.036292 1.789716 1.449978 + 31 6 0 -2.068931 2.550162 0.910455 + 32 6 0 -1.969815 3.100400 -0.365491 + 33 6 0 -0.786797 2.888651 -1.080426 + 34 1 0 1.163816 1.998613 -1.122990 + 35 1 0 -1.156702 1.338206 2.429175 + 36 1 0 -2.977595 2.692508 1.487292 + 37 1 0 -0.682095 3.309507 -2.076212 + 38 16 0 1.445166 0.657206 1.493792 + 39 6 0 -3.101093 3.881722 -0.976389 + 40 1 0 -3.905328 4.043875 -0.255629 + 41 1 0 -2.758849 4.856871 -1.335069 + 42 1 0 -3.521073 3.347931 -1.834844 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2616105 0.1130254 0.1021550 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.2071359325 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.1701967327 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.1648231886 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.58D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999973 -0.007278 0.000327 0.001378 Ang= -0.85 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38363328. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 121. + Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 2020 293. + Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 425. + Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2318 727. + Error on total polarization charges = 0.06469 + SCF Done: E(RwB97XD) = -8316.25176370 A.U. after 15 cycles + NFock= 15 Conv=0.26D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000018070 -0.000013064 0.000000945 + 2 6 0.000017207 0.000000885 -0.000006119 + 3 6 0.000015370 0.000003607 -0.000011325 + 4 6 -0.000032696 -0.000031567 -0.000009328 + 5 6 -0.000005122 0.000050683 -0.000011800 + 6 6 0.000052296 0.000060678 -0.000018086 + 7 1 -0.000002847 0.000002366 0.000000462 + 8 1 0.000000483 -0.000001459 -0.000003594 + 9 1 -0.000002526 -0.000005487 -0.000012293 + 10 1 0.000035423 0.000006806 -0.000020555 + 11 53 -0.000046257 0.000004196 0.000014799 + 12 6 0.000021999 0.000058942 0.000043479 + 13 8 0.000004628 -0.000005795 0.000011238 + 14 8 -0.000030855 0.000056779 -0.000051417 + 15 6 -0.000023210 -0.000033696 -0.000055111 + 16 6 0.000037282 -0.000029055 0.000025764 + 17 6 -0.000007476 0.000008940 -0.000018948 + 18 6 0.000019479 -0.000013165 0.000015405 + 19 6 0.000001697 0.000001311 0.000005102 + 20 6 -0.000008028 0.000001677 0.000015418 + 21 1 0.000000200 0.000006723 -0.000002389 + 22 6 0.000013960 0.000010312 0.000002847 + 23 1 -0.000007701 0.000003896 0.000004943 + 24 6 0.000004188 -0.000015196 -0.000004880 + 25 1 0.000003605 -0.000003893 0.000002080 + 26 1 0.000002237 -0.000005178 0.000003316 + 27 1 0.000002256 -0.000004155 0.000001423 + 28 6 0.000029830 -0.000100446 0.000060235 + 29 6 0.000079330 0.000071749 -0.000070140 + 30 6 -0.000091724 0.000110735 0.000052164 + 31 6 0.000024057 -0.000056277 0.000057930 + 32 6 0.000117420 0.000025663 -0.000272655 + 33 6 -0.000090943 0.000060534 0.000051422 + 34 1 0.000003913 -0.000024793 -0.000018706 + 35 1 -0.000014673 -0.000002491 0.000016580 + 36 1 -0.000023663 -0.000011473 -0.000005142 + 37 1 0.000003104 -0.000033311 -0.000001950 + 38 16 -0.000016083 -0.000076504 0.000038863 + 39 6 -0.000108068 -0.000165917 0.000073195 + 40 1 -0.000014896 0.000058051 0.000036832 + 41 1 0.000023275 0.000014533 0.000030383 + 42 1 0.000031601 0.000013857 0.000029613 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000272655 RMS 0.000046213 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000477425 RMS 0.000093798 + Search for a local minimum. + Step number 42 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 42 + DE= -4.09D-06 DEPred=-3.84D-06 R= 1.06D+00 + TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 8.4090D-02 1.3457D-01 + Trust test= 1.06D+00 RLast= 4.49D-02 DXMaxT set to 8.41D-02 + ITU= 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 + ITU= -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 + ITU= 1 0 + Eigenvalues --- 0.00003 0.00386 0.00683 0.00899 0.01126 + Eigenvalues --- 0.01559 0.01585 0.01714 0.01760 0.01777 + Eigenvalues --- 0.01814 0.01848 0.02006 0.02052 0.02110 + Eigenvalues --- 0.02113 0.02226 0.02346 0.02417 0.02447 + Eigenvalues --- 0.02514 0.02543 0.02617 0.02673 0.02751 + Eigenvalues --- 0.02816 0.02820 0.02884 0.02923 0.02953 + Eigenvalues --- 0.02971 0.03348 0.04089 0.05613 0.05719 + Eigenvalues --- 0.07493 0.08537 0.10543 0.10696 0.11068 + Eigenvalues --- 0.11166 0.11188 0.11391 0.11588 0.11788 + Eigenvalues --- 0.12129 0.12172 0.12232 0.12255 0.12469 + Eigenvalues --- 0.12493 0.12627 0.13000 0.13430 0.13846 + Eigenvalues --- 0.14842 0.16062 0.17277 0.17800 0.18186 + Eigenvalues --- 0.18737 0.19113 0.19222 0.19310 0.19406 + Eigenvalues --- 0.19502 0.19554 0.19838 0.20565 0.20707 + Eigenvalues --- 0.21977 0.22884 0.24466 0.25827 0.27398 + Eigenvalues --- 0.28019 0.29054 0.29681 0.31431 0.32618 + Eigenvalues --- 0.32743 0.33425 0.33891 0.34264 0.34711 + Eigenvalues --- 0.35869 0.36028 0.36096 0.36109 0.36174 + Eigenvalues --- 0.36198 0.36247 0.36273 0.36330 0.36334 + Eigenvalues --- 0.36426 0.36487 0.37454 0.39348 0.40009 + Eigenvalues --- 0.42275 0.42543 0.42761 0.42872 0.43025 + Eigenvalues --- 0.47314 0.47486 0.47750 0.47790 0.48022 + Eigenvalues --- 0.48148 0.51556 0.51690 0.51765 0.54981 + Eigenvalues --- 0.58480 0.69225 0.77706 0.90809 3.68043 + Eigenvalue 1 is 3.18D-05 Eigenvector: + D92 D91 D90 D95 D94 + 1 -0.42332 -0.41046 -0.40163 -0.39803 -0.38518 + D93 D23 D24 D21 D22 + 1 -0.37635 0.07611 0.07514 0.07047 0.06950 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 + RFO step: Lambda=-1.61519528D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.44531 0.00000 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.55469 0.00000 + Iteration 1 RMS(Cart)= 0.00454262 RMS(Int)= 0.00000333 + Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000003 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62769 0.00001 -0.00001 0.00000 -0.00001 2.62768 + R2 2.62723 0.00001 0.00002 0.00000 0.00002 2.62725 + R3 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 + R4 2.62512 0.00003 0.00000 0.00000 0.00000 2.62512 + R5 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04974 + R6 2.63691 -0.00002 0.00002 0.00000 0.00002 2.63693 + R7 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04859 + R8 2.63180 -0.00001 0.00003 0.00000 0.00003 2.63184 + R9 2.89774 0.00004 0.00006 0.00000 0.00006 2.89780 + R10 2.62437 -0.00003 -0.00002 0.00000 -0.00002 2.62434 + R11 4.06003 -0.00013 0.00018 0.00000 0.00018 4.06021 + R12 2.04630 0.00004 -0.00001 0.00000 -0.00001 2.04629 + R13 4.04320 -0.00006 0.00038 0.00000 0.00038 4.04358 + R14 2.37430 -0.00001 -0.00002 0.00000 -0.00002 2.37428 + R15 2.34810 0.00003 0.00006 0.00000 0.00006 2.34816 + R16 2.53498 0.00002 -0.00003 0.00000 -0.00003 2.53495 + R17 2.83308 0.00003 -0.00005 0.00000 -0.00005 2.83303 + R18 3.41546 0.00005 0.00001 0.00000 0.00001 3.41548 + R19 2.64443 0.00001 0.00000 0.00000 0.00000 2.64443 + R20 2.64132 -0.00000 -0.00001 0.00000 -0.00001 2.64131 + R21 2.62508 -0.00000 -0.00001 0.00000 -0.00001 2.62507 + R22 2.05008 0.00000 -0.00000 0.00000 -0.00000 2.05008 + R23 2.62962 0.00002 0.00000 0.00000 0.00000 2.62963 + R24 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 + R25 2.63213 0.00001 -0.00000 0.00000 -0.00000 2.63212 + R26 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 + R27 2.62762 -0.00001 0.00001 0.00000 0.00001 2.62763 + R28 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05020 + R29 2.04978 0.00000 -0.00000 0.00000 -0.00000 2.04978 + R30 2.63679 -0.00006 0.00011 0.00000 0.00011 2.63690 + R31 2.62043 0.00013 -0.00015 0.00000 -0.00015 2.62028 + R32 2.04982 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8.207396 8.418425 7.533953 6.214797 + 20 C 8.542855 9.572338 9.736812 8.925024 7.788297 + 21 H 7.119694 7.963719 8.016528 7.251693 6.284168 + 22 C 8.335419 9.536044 9.782690 8.911876 7.600529 + 23 H 6.655941 7.874727 8.104093 7.210971 5.847659 + 24 C 9.021359 10.158415 10.382187 9.538097 8.299281 + 25 H 9.291060 10.257515 10.404048 9.627597 8.566021 + 26 H 8.943416 10.192504 10.477679 9.604377 8.257838 + 27 H 10.061888 11.214509 11.460570 10.622781 9.381147 + 28 C 5.531944 5.855024 5.420265 4.561408 4.108958 + 29 C 4.353202 4.790283 4.625947 3.991609 3.410920 + 30 C 3.811965 3.918823 3.760977 3.486013 3.313399 + 31 C 4.659534 4.369103 3.858035 3.639733 3.941483 + 32 C 5.772751 5.507114 4.767944 4.243810 4.553234 + 33 C 6.126965 6.144685 5.465802 4.656589 4.608331 + 34 H 6.190965 6.667399 6.265066 5.287111 4.649658 + 35 H 3.091367 3.252295 3.455043 3.517785 3.311011 + 36 H 4.719800 4.148103 3.647500 3.793890 4.369624 + 37 H 7.120481 7.120815 6.341459 5.438071 5.420814 + 38 S 4.220569 5.115663 5.348248 4.784099 3.768748 + 39 C 6.885619 6.378033 5.458158 5.040113 5.646228 + 40 H 6.849662 6.165805 5.280949 5.139480 5.916946 + 41 H 7.829164 7.388927 6.522564 6.076632 6.582580 + 42 H 7.102886 6.553120 5.463329 4.897570 5.598572 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144396 0.000000 + 8 H 3.390263 2.486148 0.000000 + 9 H 3.859452 4.297888 2.485585 0.000000 + 10 H 1.082852 2.470636 4.287597 4.942261 0.000000 + 11 I 3.035804 5.175980 5.988995 5.232758 3.066972 + 12 C 3.856536 5.427568 4.679306 2.685370 4.724329 + 13 O 4.216947 6.067397 5.702076 3.887856 4.879061 + 14 O 4.804861 6.090744 4.850744 2.475411 5.757046 + 15 C 3.866689 5.710178 7.139318 6.900358 3.328450 + 16 C 3.938578 5.451503 7.030969 7.098271 3.322671 + 17 C 5.302827 6.591588 8.359411 8.570717 4.550778 + 18 C 6.286262 7.452864 9.092149 9.274998 5.637209 + 19 C 5.906956 7.122889 9.103692 9.435704 5.000888 + 20 C 7.573182 8.640473 10.391959 10.655522 6.848015 + 21 H 6.214799 7.364576 8.774229 8.854110 5.725152 + 22 C 7.262345 8.356612 10.402064 10.797440 6.335061 + 23 H 5.501861 6.745225 8.785053 9.144260 4.539843 + 24 C 8.004193 9.050179 10.995255 11.356476 7.152692 + 25 H 8.381980 9.388552 11.041223 11.277671 7.719565 + 26 H 7.872048 8.911760 11.052911 11.513398 6.889528 + 27 H 9.065436 10.049173 12.034473 12.435617 8.194664 + 28 C 4.674446 6.218118 6.726347 6.034651 4.802343 + 29 C 3.641624 4.939230 5.615380 5.358980 3.775116 + 30 C 3.513022 4.443711 4.605145 4.360840 3.976480 + 31 C 4.466054 5.412209 4.958845 4.130180 5.107740 + 32 C 5.340199 6.599240 6.179753 4.957923 5.909950 + 33 C 5.407254 6.925131 6.953426 5.848438 5.756170 + 34 H 5.179994 6.826513 7.586921 6.940997 5.111648 + 35 H 3.124877 3.572863 3.816648 4.121540 3.619963 + 36 H 4.822492 5.444772 4.534521 3.686345 5.596039 + 37 H 6.323262 7.946948 7.948230 6.659618 6.635125 + 38 S 3.432728 4.485115 5.919823 6.272011 3.065132 + 39 C 6.558640 7.761290 6.942660 5.358583 7.233349 + 40 H 6.741193 7.692650 6.576893 5.014529 7.513214 + 41 H 7.460351 8.663310 7.941810 6.441716 8.056953 + 42 H 6.681958 8.060727 7.180884 5.303628 7.386387 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387148 0.000000 + 13 O 2.809497 1.256417 0.000000 + 14 O 4.585054 1.242591 2.245597 0.000000 + 15 C 2.139770 5.376897 4.890793 6.508681 0.000000 + 16 C 3.113645 5.959836 5.711892 6.996566 1.341436 + 17 C 4.471094 7.436093 7.126544 8.464441 2.404784 + 18 C 5.489066 8.192964 7.951729 9.112190 3.544069 + 19 C 5.061366 8.264242 7.846233 9.374713 2.963320 + 20 C 6.744998 9.555515 9.262767 10.484725 4.703651 + 21 H 5.489900 7.841832 7.702867 8.655000 3.811531 + 22 C 6.405834 9.620175 9.176612 10.717056 4.287286 + 23 H 4.697612 7.969917 7.505186 9.136974 2.788569 + 24 C 7.144412 10.205746 9.819375 11.224646 5.010190 + 25 H 7.574780 10.216002 9.966953 11.072163 5.610866 + 26 H 7.031171 10.324014 9.825398 11.462384 4.981639 + 27 H 8.201972 11.281322 10.875968 12.297223 6.065871 + 28 C 3.658908 4.792333 4.818353 5.404078 3.505488 + 29 C 3.574483 4.654948 4.910799 5.315967 3.433003 + 30 C 4.199980 4.256378 4.858455 4.679115 4.565537 + 31 C 4.801727 3.986844 4.712462 4.067411 5.505550 + 32 C 4.863694 4.127542 4.599229 4.159063 5.561547 + 33 C 4.318039 4.531588 4.648926 4.862780 4.654508 + 34 H 3.714661 5.467331 5.269032 6.188773 3.075121 + 35 H 4.611082 4.590783 5.317331 5.009284 4.965688 + 36 H 5.562726 4.154754 5.093730 3.968041 6.439309 + 37 H 4.809905 5.063676 4.996424 5.340270 5.105266 + 38 S 3.813913 5.747920 5.885736 6.599219 2.884544 + 39 C 5.972382 4.557711 5.069866 4.204121 6.887475 + 40 H 6.584911 4.745777 5.478368 4.176631 7.605330 + 41 H 6.716082 5.585298 5.989483 5.255613 7.411211 + 42 H 5.761094 4.100743 4.475339 3.682931 6.907585 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499175 0.000000 + 18 C 2.524278 1.399374 0.000000 + 19 C 2.513841 1.397721 2.404300 0.000000 + 20 C 3.801082 2.423412 1.389128 2.776644 0.000000 + 21 H 2.730792 2.152851 1.084856 3.389578 2.144711 + 22 C 3.796674 2.424733 2.778117 1.391538 2.404379 + 23 H 2.707477 2.146846 3.386811 1.084492 3.861099 + 24 C 4.304582 2.806017 2.412691 2.411864 1.392860 + 25 H 4.666611 3.402378 2.144120 3.861548 1.084926 + 26 H 4.659283 3.403347 3.862972 2.146526 3.390343 + 27 H 5.389228 3.890714 3.395775 3.396177 2.153317 + 28 C 3.167326 4.145714 4.181727 5.453528 5.482438 + 29 C 2.840241 3.983432 4.198668 5.259056 5.561904 + 30 C 4.066483 5.268246 5.496648 6.492847 6.838720 + 31 C 5.184483 6.390693 6.523388 7.653471 7.848404 + 32 C 5.387715 6.513770 6.538793 7.806056 7.819273 + 33 C 4.508201 5.501807 5.467905 6.791725 6.708200 + 34 H 2.770547 3.490265 3.453564 4.766945 4.688002 + 35 H 4.389391 5.573026 5.891263 6.699353 7.204119 + 36 H 6.130085 7.362291 7.516811 8.598426 8.836196 + 37 H 5.089461 5.944203 5.819817 7.192171 6.956071 + 38 S 1.807393 2.751028 3.188826 3.902021 4.506836 + 39 C 6.827511 7.939971 7.917712 9.223860 9.155158 + 40 H 7.492911 8.655502 8.657915 9.942199 9.916754 + 41 H 7.276745 8.243632 8.047529 9.563771 9.194728 + 42 H 7.057710 8.226580 8.322123 9.438441 9.571393 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862956 0.000000 + 23 H 4.285405 2.150188 0.000000 + 24 C 3.393101 1.390483 3.394090 0.000000 + 25 H 2.463080 3.389682 4.946005 2.152204 0.000000 + 26 H 4.947812 1.084922 2.471264 2.150554 4.290162 + 27 H 4.287946 2.152112 4.291538 1.084698 2.482360 + 28 C 3.465117 6.507853 5.815495 6.524982 5.855568 + 29 C 3.569409 6.402087 5.527455 6.534524 6.027668 + 30 C 4.829035 7.663634 6.672036 7.818442 7.257768 + 31 C 5.753134 8.812016 7.846504 8.902842 8.176870 + 32 C 5.718774 8.909038 8.065587 8.919807 8.080467 + 33 C 4.677459 7.828428 7.126193 7.796965 6.974524 + 34 H 2.826976 5.728708 5.218217 5.700629 5.079563 + 35 H 5.316351 7.879042 6.802870 8.104762 7.665167 + 36 H 6.746532 9.774398 8.744946 9.885472 9.152702 + 37 H 5.043435 8.143263 7.567577 8.044074 7.152505 + 38 S 2.907850 5.037156 4.170974 5.289838 5.142480 + 39 C 7.065796 10.308884 9.475574 10.282892 9.347267 + 40 H 7.793393 11.058515 10.160872 11.052010 10.108685 + 41 H 7.129302 10.550660 9.919254 10.389651 9.267274 + 42 H 7.551173 10.560271 9.608787 10.624424 9.830480 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482181 0.000000 + 28 C 7.499031 7.523650 0.000000 + 29 C 7.365032 7.568762 1.395389 0.000000 + 30 C 8.600898 8.845347 2.405919 1.391805 0.000000 + 31 C 9.771110 9.915776 2.774053 2.411703 1.391350 + 32 C 9.890608 9.906050 2.428661 2.811736 2.425931 + 33 C 8.816082 8.763939 1.386591 2.408621 2.770046 + 34 H 6.720971 6.675931 1.084722 2.154960 3.391806 + 35 H 8.766215 9.125952 3.392851 2.152451 1.084985 + 36 H 10.718115 10.897422 3.859633 3.389280 2.141323 + 37 H 9.121051 8.959822 2.137775 3.388121 3.856125 + 38 S 5.952477 6.331524 2.792159 1.781728 2.728368 + 39 C 11.289721 11.245167 3.803396 4.315817 3.811517 + 40 H 12.038064 12.025525 4.582867 4.828877 4.028083 + 41 H 11.562179 11.296582 4.128024 4.828051 4.487620 + 42 H 11.497745 11.600298 4.169326 4.796187 4.402673 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393003 0.000000 + 33 C 2.392134 1.398447 0.000000 + 34 H 3.858740 3.406934 2.144445 0.000000 + 35 H 2.146596 3.402435 3.854663 4.294034 0.000000 + 36 H 1.085661 2.148168 3.381065 4.944333 2.457121 + 37 H 3.379383 2.151430 1.086131 2.456555 4.940685 + 38 S 4.034191 4.592136 4.072512 2.953341 2.848089 + 39 C 2.529628 1.504469 2.520345 4.664223 4.674324 + 40 H 2.639245 2.156057 3.426208 5.534419 4.700007 + 41 H 3.293362 2.155886 2.796450 4.856797 5.397344 + 42 H 3.205442 2.150930 2.874266 4.927723 5.272277 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283529 0.000000 + 38 S 4.869009 4.929659 0.000000 + 39 C 2.738670 2.717875 6.096465 0.000000 + 40 H 2.393374 3.773518 6.569851 1.092039 0.000000 + 41 H 3.565224 2.691204 6.581430 1.093939 1.772228 + 42 H 3.427891 2.851243 6.555423 1.094666 1.768029 + 41 42 + 41 H 0.000000 + 42 H 1.762771 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.799281 -1.664767 2.891748 + 2 6 0 -3.121600 -1.240211 2.822866 + 3 6 0 -3.675692 -0.893304 1.597148 + 4 6 0 -2.931791 -0.953952 0.418132 + 5 6 0 -1.600221 -1.347849 0.524894 + 6 6 0 -1.029632 -1.719491 1.735232 + 7 1 0 -1.360647 -1.951761 3.841155 + 8 1 0 -3.724217 -1.189799 3.723326 + 9 1 0 -4.707916 -0.569692 1.526524 + 10 1 0 0.003021 -2.041859 1.782920 + 11 53 0 -0.317023 -1.394306 -1.197779 + 12 6 0 -3.607322 -0.638903 -0.921968 + 13 8 0 -3.011137 -1.087068 -1.933054 + 14 8 0 -4.674995 -0.004390 -0.883250 + 15 6 0 1.756866 -1.000786 -0.847437 + 16 6 0 2.243785 -0.225856 0.133299 + 17 6 0 3.729467 -0.025466 0.122398 + 18 6 0 4.285985 1.256944 0.185346 + 19 6 0 4.589465 -1.122000 0.014511 + 20 6 0 5.661746 1.437137 0.118369 + 21 1 0 3.634739 2.119763 0.276636 + 22 6 0 5.968023 -0.942037 -0.045234 + 23 1 0 4.170740 -2.121949 -0.015378 + 24 6 0 6.509329 0.337826 0.003576 + 25 1 0 6.073897 2.440044 0.155438 + 26 1 0 6.619363 -1.806155 -0.123401 + 27 1 0 7.583807 0.479515 -0.041051 + 28 6 0 0.265988 2.156352 -0.534054 + 29 6 0 0.135515 1.581194 0.730572 + 30 6 0 -1.036398 1.782248 1.453981 + 31 6 0 -2.066885 2.546378 0.915412 + 32 6 0 -1.962907 3.104482 -0.356660 + 33 6 0 -0.777162 2.897199 -1.068485 + 34 1 0 1.173400 2.007094 -1.109334 + 35 1 0 -1.160575 1.324410 2.429766 + 36 1 0 -2.977713 2.685178 1.489682 + 37 1 0 -0.668721 3.324385 -2.061175 + 38 16 0 1.444672 0.648102 1.498687 + 39 6 0 -3.091809 3.889333 -0.967411 + 40 1 0 -3.897631 4.049805 -0.248071 + 41 1 0 -2.747553 4.865317 -1.321874 + 42 1 0 -3.510270 3.359128 -1.828844 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2615536 0.1130296 0.1021665 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.1369997614 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.1000633406 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.0946902915 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.59D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999998 -0.002123 0.000113 0.000439 Ang= -0.25 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38191872. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 567. + Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 2233 708. + Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 567. + Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2435 118. + Error on total polarization charges = 0.06470 + SCF Done: E(RwB97XD) = -8316.25176402 A.U. after 14 cycles + NFock= 14 Conv=0.26D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000020207 -0.000013027 0.000002449 + 2 6 0.000018940 -0.000007928 -0.000010420 + 3 6 0.000018157 0.000005175 -0.000012050 + 4 6 -0.000047647 -0.000064887 -0.000014688 + 5 6 0.000008292 0.000081067 -0.000017133 + 6 6 0.000049439 0.000073615 -0.000003728 + 7 1 -0.000003802 0.000002315 -0.000000979 + 8 1 -0.000000044 0.000000075 -0.000004293 + 9 1 -0.000000457 -0.000005695 -0.000016257 + 10 1 0.000042052 0.000009081 -0.000021261 + 11 53 -0.000046974 -0.000008907 0.000004489 + 12 6 0.000018421 0.000075544 0.000064517 + 13 8 -0.000008716 -0.000002698 0.000008497 + 14 8 -0.000017839 0.000060163 -0.000055420 + 15 6 -0.000023900 -0.000031357 -0.000065579 + 16 6 0.000052196 -0.000045570 0.000031115 + 17 6 -0.000003875 0.000007028 -0.000024041 + 18 6 0.000022100 -0.000015474 0.000020050 + 19 6 0.000001198 -0.000000209 0.000008345 + 20 6 -0.000008579 0.000002519 0.000017969 + 21 1 0.000001126 0.000009003 -0.000002293 + 22 6 0.000016938 0.000011632 0.000003574 + 23 1 -0.000010409 0.000005352 0.000004930 + 24 6 0.000004062 -0.000017668 -0.000004782 + 25 1 0.000004135 -0.000004531 0.000002979 + 26 1 0.000002809 -0.000005910 0.000003603 + 27 1 0.000002634 -0.000004655 0.000001277 + 28 6 0.000036430 -0.000138164 0.000054721 + 29 6 0.000092235 0.000099967 -0.000081903 + 30 6 -0.000111431 0.000125631 0.000055644 + 31 6 0.000019553 -0.000063770 0.000065286 + 32 6 0.000135639 0.000065199 -0.000309091 + 33 6 -0.000109115 0.000060602 0.000055634 + 34 1 -0.000001482 -0.000022367 -0.000015955 + 35 1 -0.000008794 0.000001127 0.000017054 + 36 1 -0.000025059 -0.000010292 -0.000003779 + 37 1 0.000006727 -0.000034904 0.000003331 + 38 16 -0.000022559 -0.000091612 0.000049160 + 39 6 -0.000105922 -0.000166820 0.000070445 + 40 1 -0.000022923 0.000056431 0.000042085 + 41 1 0.000020664 0.000008596 0.000041583 + 42 1 0.000025987 -0.000003676 0.000034913 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000309091 RMS 0.000053010 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000539844 RMS 0.000104420 + Search for a local minimum. + Step number 43 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 42 + 43 + DE= -3.22D-07 DEPred=-2.98D-06 R= 1.08D-01 + Trust test= 1.08D-01 RLast= 9.64D-03 DXMaxT set to 8.41D-02 + ITU= 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 + ITU= 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 + ITU= 0 1 0 + Eigenvalues --- 0.00004 0.00299 0.00634 0.00694 0.01186 + Eigenvalues --- 0.01620 0.01651 0.01744 0.01760 0.01783 + Eigenvalues --- 0.01806 0.01848 0.02026 0.02080 0.02102 + Eigenvalues --- 0.02168 0.02257 0.02322 0.02426 0.02460 + Eigenvalues --- 0.02516 0.02542 0.02617 0.02655 0.02730 + Eigenvalues --- 0.02787 0.02823 0.02885 0.02915 0.02944 + Eigenvalues --- 0.02957 0.03322 0.04039 0.05622 0.05872 + Eigenvalues --- 0.06932 0.08620 0.10535 0.10696 0.11162 + Eigenvalues --- 0.11170 0.11199 0.11372 0.11582 0.11779 + Eigenvalues --- 0.12040 0.12157 0.12231 0.12247 0.12469 + Eigenvalues --- 0.12525 0.12621 0.12984 0.13369 0.14276 + Eigenvalues --- 0.14694 0.16572 0.16955 0.17699 0.18279 + Eigenvalues --- 0.18745 0.19145 0.19231 0.19244 0.19305 + Eigenvalues --- 0.19476 0.19529 0.19820 0.20259 0.20786 + Eigenvalues --- 0.22063 0.22904 0.24469 0.25175 0.27040 + Eigenvalues --- 0.28044 0.28588 0.29138 0.30560 0.32324 + Eigenvalues --- 0.32605 0.33198 0.33906 0.34269 0.34696 + Eigenvalues --- 0.35869 0.36028 0.36095 0.36112 0.36154 + Eigenvalues --- 0.36184 0.36247 0.36269 0.36310 0.36332 + Eigenvalues --- 0.36431 0.36486 0.37493 0.39006 0.39992 + Eigenvalues --- 0.42272 0.42523 0.42617 0.42831 0.42977 + Eigenvalues --- 0.47403 0.47520 0.47733 0.47790 0.48027 + Eigenvalues --- 0.48283 0.51534 0.51685 0.51786 0.54950 + Eigenvalues --- 0.58526 0.69689 0.77750 0.92375 3.44652 + Eigenvalue 1 is 4.15D-05 Eigenvector: + D92 D91 D90 D95 D94 + 1 -0.41083 -0.40598 -0.39621 -0.39499 -0.39014 + D93 D24 D23 D22 D21 + 1 -0.38037 0.09217 0.09172 0.07606 0.07561 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 + RFO step: Lambda=-2.54974628D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 10 + DidBck=T Rises=F RFO-DIIS coefs: -0.12582 -0.47504 1.13580 0.52319 -0.05813 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.03803310 RMS(Int)= 0.00025592 + Iteration 2 RMS(Cart)= 0.00059479 RMS(Int)= 0.00000059 + Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000058 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62768 0.00001 0.00013 -0.00000 0.00013 2.62781 + R2 2.62725 0.00001 -0.00018 0.00004 -0.00014 2.62712 + R3 2.04941 0.00000 -0.00002 0.00000 -0.00002 2.04939 + R4 2.62512 0.00003 -0.00001 0.00004 0.00003 2.62515 + R5 2.04974 -0.00000 -0.00001 0.00001 -0.00001 2.04973 + R6 2.63693 -0.00003 -0.00009 -0.00003 -0.00012 2.63681 + R7 2.04859 -0.00000 -0.00001 -0.00000 -0.00001 2.04857 + R8 2.63184 0.00001 -0.00045 -0.00000 -0.00045 2.63138 + R9 2.89780 0.00004 -0.00062 0.00003 -0.00059 2.89721 + R10 2.62434 -0.00002 0.00013 -0.00012 0.00001 2.62436 + R11 4.06021 -0.00013 -0.00122 -0.00043 -0.00165 4.05856 + R12 2.04629 0.00004 0.00002 0.00005 0.00007 2.04637 + R13 4.04358 -0.00007 -0.00312 -0.00028 -0.00340 4.04017 + R14 2.37428 -0.00001 0.00008 0.00002 0.00010 2.37439 + R15 2.34816 0.00002 -0.00047 0.00006 -0.00041 2.34775 + R16 2.53495 0.00003 0.00013 0.00006 0.00020 2.53514 + R17 2.83303 0.00003 0.00038 0.00001 0.00039 2.83342 + R18 3.41548 0.00006 -0.00075 0.00020 -0.00054 3.41493 + R19 2.64443 0.00002 -0.00008 0.00001 -0.00007 2.64437 + R20 2.64131 -0.00001 0.00014 0.00001 0.00015 2.64146 + R21 2.62507 -0.00000 0.00010 0.00000 0.00010 2.62517 + R22 2.05008 0.00001 -0.00004 0.00000 -0.00004 2.05004 + R23 2.62963 0.00002 -0.00011 0.00001 -0.00010 2.62952 + R24 2.04939 -0.00001 -0.00002 -0.00000 -0.00002 2.04937 + R25 2.63212 0.00001 -0.00004 0.00002 -0.00002 2.63210 + R26 2.05021 0.00000 -0.00002 0.00000 -0.00001 2.05020 + R27 2.62763 -0.00001 -0.00004 -0.00001 -0.00005 2.62759 + R28 2.05020 0.00000 0.00001 0.00001 0.00001 2.05022 + R29 2.04978 0.00000 0.00000 0.00000 0.00001 2.04979 + R30 2.63690 -0.00007 -0.00064 -0.00014 -0.00079 2.63612 + R31 2.62028 0.00016 0.00090 0.00014 0.00105 2.62132 + R32 2.04983 0.00001 -0.00003 0.00000 -0.00003 2.04980 + R33 2.63013 0.00008 0.00090 0.00019 0.00109 2.63122 + R34 3.36698 0.00004 -0.00059 0.00006 -0.00054 3.36644 + R35 2.62927 -0.00015 -0.00048 -0.00014 -0.00062 2.62865 + R36 2.05032 0.00001 -0.00003 0.00001 -0.00002 2.05030 + R37 2.63239 -0.00002 0.00075 0.00011 0.00086 2.63326 + R38 2.05160 0.00002 0.00006 0.00002 0.00008 2.05168 + R39 2.64268 -0.00002 -0.00050 -0.00019 -0.00069 2.64199 + R40 2.84303 -0.00002 0.00011 -0.00004 0.00007 2.84310 + R41 2.05249 -0.00003 -0.00002 -0.00002 -0.00004 2.05245 + R42 2.06365 0.00004 0.00009 -0.00002 0.00007 2.06373 + R43 2.06724 0.00001 0.00018 0.00012 0.00030 2.06755 + R44 2.06862 -0.00004 -0.00030 -0.00009 -0.00039 2.06823 + A1 2.09123 -0.00001 -0.00002 -0.00002 -0.00005 2.09118 + A2 2.10457 0.00000 0.00003 -0.00003 0.00000 2.10457 + A3 2.08738 0.00001 -0.00001 0.00006 0.00005 2.08743 + A4 2.09355 0.00002 0.00026 0.00005 0.00031 2.09386 + A5 2.09601 -0.00001 -0.00011 -0.00005 -0.00016 2.09585 + A6 2.09357 -0.00001 -0.00015 -0.00000 -0.00015 2.09342 + A7 2.12002 -0.00001 -0.00036 -0.00003 -0.00039 2.11963 + A8 2.10811 0.00001 0.00003 -0.00004 -0.00000 2.10810 + A9 2.05505 -0.00001 0.00032 0.00007 0.00039 2.05544 + A10 2.04567 -0.00004 0.00011 -0.00008 0.00003 2.04570 + A11 2.08819 0.00009 0.00052 0.00022 0.00074 2.08893 + A12 2.14873 -0.00005 -0.00068 -0.00015 -0.00083 2.14790 + A13 2.13569 0.00008 0.00031 0.00016 0.00047 2.13616 + A14 2.11258 0.00002 -0.00005 0.00011 0.00006 2.11264 + A15 2.03488 -0.00010 -0.00024 -0.00027 -0.00051 2.03437 + A16 2.07945 -0.00004 -0.00033 -0.00009 -0.00042 2.07903 + A17 2.09788 0.00004 0.00038 0.00014 0.00052 2.09839 + A18 2.10583 -0.00000 -0.00004 -0.00005 -0.00009 2.10574 + A19 2.03040 -0.00035 -0.00328 0.00024 -0.00304 2.02736 + A20 2.00529 -0.00006 0.00029 -0.00015 0.00014 2.00542 + A21 2.04451 0.00011 -0.00009 0.00007 -0.00002 2.04449 + A22 2.23310 -0.00005 -0.00021 0.00008 -0.00013 2.23297 + A23 2.18677 -0.00051 0.00153 -0.00000 0.00152 2.18829 + A24 2.01708 0.00016 0.00050 -0.00008 0.00043 2.01751 + A25 2.30657 -0.00017 0.00306 -0.00001 0.00305 2.30963 + A26 1.95953 0.00001 -0.00358 0.00008 -0.00350 1.95603 + A27 2.11330 0.00000 0.00134 0.00008 0.00142 2.11471 + A28 2.10069 0.00001 -0.00115 -0.00004 -0.00119 2.09951 + A29 2.06886 -0.00002 -0.00011 -0.00005 -0.00016 2.06870 + A30 2.10664 0.00001 -0.00004 0.00002 -0.00002 2.10663 + A31 2.08737 0.00000 0.00014 -0.00002 0.00012 2.08749 + A32 2.08911 -0.00001 -0.00010 -0.00001 -0.00010 2.08901 + A33 2.10761 0.00001 0.00015 0.00004 0.00019 2.10780 + A34 2.08050 -0.00002 -0.00016 -0.00004 -0.00020 2.08031 + A35 2.09504 0.00001 -0.00000 0.00000 0.00000 2.09505 + A36 2.09932 -0.00000 0.00008 0.00001 0.00009 2.09941 + A37 2.08805 0.00000 -0.00003 0.00001 -0.00002 2.08803 + A38 2.09581 -0.00000 -0.00005 -0.00001 -0.00006 2.09575 + A39 2.09809 0.00000 -0.00007 -0.00001 -0.00008 2.09801 + A40 2.08845 0.00000 -0.00007 0.00000 -0.00007 2.08838 + A41 2.09662 -0.00000 0.00014 0.00000 0.00014 2.09677 + A42 2.08571 -0.00000 -0.00001 -0.00001 -0.00002 2.08569 + A43 2.09796 0.00000 0.00004 0.00001 0.00005 2.09801 + A44 2.09950 0.00000 -0.00003 0.00000 -0.00003 2.09947 + A45 2.09346 -0.00003 0.00008 0.00004 0.00013 2.09359 + A46 2.09688 0.00001 0.00007 -0.00005 0.00002 2.09690 + A47 2.09260 0.00002 -0.00011 -0.00001 -0.00012 2.09248 + A48 2.08317 -0.00003 -0.00047 -0.00008 -0.00055 2.08262 + A49 2.13870 0.00025 0.00384 0.00012 0.00395 2.14265 + A50 2.06038 -0.00022 -0.00358 -0.00003 -0.00362 2.05677 + A51 2.09644 0.00006 0.00029 0.00006 0.00035 2.09679 + A52 2.09770 -0.00002 0.00010 0.00003 0.00013 2.09784 + A53 2.08876 -0.00005 -0.00036 -0.00009 -0.00045 2.08831 + A54 2.11558 -0.00000 0.00032 -0.00005 0.00027 2.11585 + A55 2.07925 0.00001 -0.00012 0.00007 -0.00006 2.07920 + A56 2.08799 -0.00001 -0.00014 -0.00002 -0.00016 2.08783 + A57 2.05864 0.00001 -0.00069 0.00004 -0.00065 2.05799 + A58 2.12200 -0.00029 -0.00055 -0.00024 -0.00079 2.12121 + A59 2.10241 0.00027 0.00129 0.00022 0.00150 2.10391 + A60 2.11870 -0.00001 0.00054 -0.00002 0.00052 2.11922 + A61 2.07979 -0.00001 -0.00063 -0.00001 -0.00064 2.07915 + A62 2.08470 0.00002 0.00010 0.00002 0.00012 2.08482 + A63 1.82598 0.00009 0.00777 -0.00022 0.00755 1.83353 + A64 1.94223 0.00005 -0.00042 0.00042 0.00000 1.94223 + A65 1.93996 -0.00005 -0.00041 -0.00070 -0.00111 1.93885 + A66 1.93225 -0.00001 0.00074 0.00037 0.00111 1.93336 + A67 1.89078 -0.00003 -0.00105 -0.00032 -0.00137 1.88941 + A68 1.88332 0.00001 0.00056 0.00060 0.00116 1.88448 + A69 1.87281 0.00003 0.00061 -0.00038 0.00022 1.87303 + D1 0.01836 -0.00001 0.00029 0.00023 0.00052 0.01888 + D2 -3.13481 0.00000 -0.00002 0.00007 0.00006 -3.13475 + D3 -3.12607 -0.00002 0.00048 0.00013 0.00060 -3.12547 + D4 0.00395 -0.00000 0.00017 -0.00003 0.00015 0.00410 + D5 -0.00107 -0.00001 0.00008 0.00007 0.00015 -0.00092 + D6 3.13332 -0.00000 0.00151 -0.00043 0.00108 3.13440 + D7 -3.13985 -0.00001 -0.00011 0.00017 0.00006 -3.13979 + D8 -0.00546 0.00000 0.00133 -0.00033 0.00099 -0.00447 + D9 -0.00496 0.00001 0.00010 -0.00021 -0.00011 -0.00507 + D10 3.13125 0.00002 -0.00083 -0.00025 -0.00108 3.13017 + D11 -3.13499 -0.00000 0.00041 -0.00006 0.00035 -3.13465 + D12 0.00122 0.00000 -0.00053 -0.00009 -0.00062 0.00059 + D13 -0.02495 0.00001 -0.00084 -0.00010 -0.00093 -0.02588 + D14 3.08064 0.00005 -0.00247 -0.00031 -0.00278 3.07786 + D15 3.12187 0.00001 0.00007 -0.00006 0.00001 3.12188 + D16 -0.05573 0.00004 -0.00156 -0.00027 -0.00184 -0.05757 + D17 0.04311 -0.00004 0.00124 0.00041 0.00165 0.04477 + D18 -3.09067 0.00000 -0.00251 0.00053 -0.00198 -3.09265 + D19 -3.06112 -0.00008 0.00291 0.00062 0.00353 -3.05758 + D20 0.08829 -0.00004 -0.00084 0.00074 -0.00011 0.08818 + D21 -2.79029 -0.00001 0.00483 -0.00001 0.00483 -2.78546 + D22 0.32778 0.00001 0.00435 -0.00020 0.00415 0.33193 + D23 0.31307 0.00003 0.00312 -0.00023 0.00289 0.31596 + D24 -2.85204 0.00005 0.00263 -0.00042 0.00221 -2.84984 + D25 -0.03069 0.00004 -0.00087 -0.00041 -0.00128 -0.03196 + D26 3.11814 0.00003 -0.00231 0.00010 -0.00221 3.11593 + D27 3.10342 0.00000 0.00273 -0.00052 0.00221 3.10563 + D28 -0.03093 -0.00001 0.00128 -0.00001 0.00127 -0.02966 + D29 2.60119 -0.00008 -0.00183 -0.00058 -0.00241 2.59878 + D30 -0.53303 -0.00004 -0.00537 -0.00047 -0.00585 -0.53887 + D31 -0.51068 0.00044 0.01031 -0.00044 0.00986 -0.50082 + D32 -3.07248 0.00048 -0.00950 0.00076 -0.00874 -3.08122 + D33 0.06784 0.00046 -0.00093 0.00040 -0.00053 0.06730 + D34 2.24754 -0.00000 0.00657 -0.00054 0.00603 2.25357 + D35 -0.86569 -0.00002 0.00290 -0.00033 0.00257 -0.86312 + D36 -0.89303 0.00001 -0.00028 -0.00024 -0.00052 -0.89355 + D37 2.27693 -0.00001 -0.00395 -0.00004 -0.00398 2.27295 + D38 -0.89484 0.00054 0.01204 -0.00073 0.01131 -0.88353 + D39 2.24551 0.00052 0.02038 -0.00109 0.01930 2.26481 + D40 -3.09428 -0.00002 -0.00381 0.00028 -0.00353 -3.09781 + D41 0.03571 -0.00002 -0.00319 0.00016 -0.00303 0.03268 + D42 0.01946 0.00000 -0.00022 0.00008 -0.00015 0.01931 + D43 -3.13374 0.00000 0.00040 -0.00005 0.00035 -3.13339 + D44 3.10065 0.00002 0.00341 -0.00023 0.00317 3.10382 + D45 -0.04851 0.00001 0.00285 -0.00028 0.00257 -0.04594 + D46 -0.01330 -0.00000 -0.00019 -0.00003 -0.00022 -0.01352 + D47 3.12073 -0.00001 -0.00075 -0.00008 -0.00083 3.11990 + D48 -0.01372 -0.00000 0.00018 -0.00006 0.00013 -0.01359 + D49 3.12733 -0.00000 0.00046 -0.00010 0.00036 3.12769 + D50 3.13949 0.00000 -0.00044 0.00007 -0.00038 3.13912 + D51 -0.00264 -0.00000 -0.00016 0.00002 -0.00014 -0.00279 + D52 0.00135 0.00000 0.00065 -0.00003 0.00062 0.00197 + D53 3.13577 -0.00000 -0.00013 0.00000 -0.00013 3.13564 + D54 -3.13261 0.00001 0.00121 0.00001 0.00123 -3.13138 + D55 0.00181 0.00000 0.00044 0.00005 0.00048 0.00229 + D56 0.00141 -0.00000 0.00027 -0.00001 0.00026 0.00167 + D57 -3.13349 0.00000 0.00031 -0.00002 0.00029 -3.13319 + D58 -3.13963 -0.00000 -0.00001 0.00004 0.00003 -3.13961 + D59 0.00865 0.00000 0.00003 0.00003 0.00006 0.00871 + D60 0.00473 0.00000 -0.00068 0.00005 -0.00063 0.00410 + D61 3.13962 -0.00000 -0.00073 0.00006 -0.00066 3.13896 + D62 -3.12966 0.00001 0.00010 0.00002 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-0.00209 -0.00036 -0.00245 -3.09894 + D81 0.01587 0.00001 0.00010 -0.00019 -0.00009 0.01578 + D82 -0.02291 -0.00002 0.00315 0.00016 0.00331 -0.01960 + D83 3.10157 -0.00001 0.00637 0.00169 0.00806 3.10963 + D84 -3.13512 0.00001 0.00094 -0.00001 0.00094 -3.13418 + D85 -0.01064 0.00002 0.00417 0.00152 0.00569 -0.00496 + D86 0.00391 0.00002 -0.00275 -0.00010 -0.00285 0.00106 + D87 -3.13786 -0.00001 -0.00170 -0.00023 -0.00194 -3.13980 + D88 -3.12077 0.00001 -0.00592 -0.00161 -0.00753 -3.12830 + D89 0.02065 -0.00002 -0.00488 -0.00173 -0.00662 0.01403 + D90 0.12290 0.00003 -0.04169 -0.00010 -0.04179 0.08111 + D91 2.23197 -0.00001 -0.04359 -0.00070 -0.04429 2.18768 + D92 -1.97151 -0.00001 -0.04262 -0.00139 -0.04400 -2.01551 + D93 -3.03623 0.00004 -0.03840 0.00146 -0.03694 -3.07318 + D94 -0.92716 0.00000 -0.04030 0.00086 -0.03944 -0.96660 + D95 1.15254 0.00000 -0.03933 0.00017 -0.03915 1.11339 + Item Value Threshold Converged? + Maximum Force 0.000540 0.000450 NO + RMS Force 0.000104 0.000300 YES + Maximum Displacement 0.138446 0.001800 NO + RMS Displacement 0.037876 0.001200 NO + Predicted change in Energy=-1.097395D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.337148 -2.980028 2.171778 + 2 6 0 -2.692079 -2.701263 2.313768 + 3 6 0 -3.370736 -2.025664 1.307400 + 4 6 0 -2.721444 -1.608019 0.145092 + 5 6 0 -1.356933 -1.868612 0.049342 + 6 6 0 -0.661029 -2.561116 1.031576 + 7 1 0 -0.800956 -3.519934 2.944515 + 8 1 0 -3.222420 -3.020501 3.204460 + 9 1 0 -4.429271 -1.810760 1.399609 + 10 1 0 0.395583 -2.768764 0.917104 + 11 53 0 -0.218037 -1.201124 -1.644761 + 12 6 0 -3.526214 -0.940301 -0.976073 + 13 8 0 -2.977976 -0.962696 -2.106408 + 14 8 0 -4.636671 -0.471630 -0.674862 + 15 6 0 1.832171 -0.722389 -1.272780 + 16 6 0 2.327116 -0.278580 -0.107537 + 17 6 0 3.786299 0.066227 -0.112928 + 18 6 0 4.240934 1.298727 0.369151 + 19 6 0 4.721601 -0.833946 -0.631339 + 20 6 0 5.589066 1.629035 0.312047 + 21 1 0 3.531079 2.007430 0.782328 + 22 6 0 6.072909 -0.505921 -0.682275 + 23 1 0 4.383707 -1.800320 -0.989171 + 24 6 0 6.511591 0.727346 -0.213247 + 25 1 0 5.920826 2.594628 0.678941 + 26 1 0 6.784026 -1.220508 -1.083206 + 27 1 0 7.564971 0.983497 -0.250048 + 28 6 0 0.057397 1.921942 0.183891 + 29 6 0 0.115253 0.958971 1.191506 + 30 6 0 -0.983052 0.781071 2.028648 + 31 6 0 -2.125038 1.556487 1.856780 + 32 6 0 -2.207417 2.505838 0.840083 + 33 6 0 -1.095380 2.673514 0.009489 + 34 1 0 0.904700 2.070545 -0.476852 + 35 1 0 -0.961350 0.021876 2.803449 + 36 1 0 -2.974899 1.398543 2.513698 + 37 1 0 -1.131821 3.407825 -0.789945 + 38 16 0 1.572719 -0.013625 1.513053 + 39 6 0 -3.453947 3.319689 0.622497 + 40 1 0 -4.199056 3.117698 1.394926 + 41 1 0 -3.231468 4.390882 0.632666 + 42 1 0 -3.903249 3.089486 -0.348575 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390579 0.000000 + 3 C 2.406957 1.389168 0.000000 + 4 C 2.811786 2.428827 1.395338 0.000000 + 5 C 2.395907 2.757453 2.379659 1.392468 0.000000 + 6 C 1.390210 2.405997 2.775842 2.437121 1.388750 + 7 H 1.084492 2.155089 3.393635 3.896211 3.379054 + 8 H 2.149959 1.084669 2.147216 3.406731 3.842091 + 9 H 3.394798 2.155578 1.084058 2.128753 3.356461 + 10 H 2.149697 3.389526 3.858716 3.414555 2.152811 + 11 I 4.356935 4.903189 4.397117 3.104221 2.147699 + 12 C 4.342979 3.823588 2.533068 1.533139 2.572746 + 13 O 5.006478 4.758394 3.596977 2.356163 2.845299 + 14 O 5.028148 4.205308 2.819038 2.373142 3.637680 + 15 C 5.196777 6.103123 5.951982 4.850784 3.637611 + 16 C 5.091162 6.076548 6.125346 5.226776 4.015598 + 17 C 6.383516 7.450990 7.590553 6.724611 5.497524 + 18 C 7.257562 8.236997 8.358792 7.548117 6.439753 + 19 C 7.012245 8.192874 8.406237 7.523361 6.203422 + 20 C 8.524934 9.556973 9.727569 8.920256 7.781353 + 21 H 7.106683 7.952660 8.011030 7.250626 6.281213 + 22 C 8.317198 9.519497 9.769896 8.901674 7.589120 + 23 H 6.641648 7.860525 8.090513 7.197687 5.834220 + 24 C 9.001982 10.141435 10.370719 9.530544 8.289850 + 25 H 9.272732 10.242132 10.395922 9.624764 8.560531 + 26 H 8.924366 10.174903 10.463387 9.592332 8.244872 + 27 H 10.041041 11.196325 11.448598 10.615198 9.371475 + 28 C 5.470445 5.785328 5.347706 4.492670 4.048053 + 29 C 4.311163 4.747410 4.590599 3.966267 3.386311 + 30 C 3.780442 3.889565 3.754863 3.503933 3.328403 + 31 C 4.615188 4.319584 3.832152 3.646872 3.948180 + 32 C 5.711875 5.433282 4.701724 4.203696 4.525971 + 33 C 6.057763 6.061962 5.379972 4.581921 4.549825 + 34 H 6.127758 6.595039 6.183999 5.202650 4.572617 + 35 H 3.090577 3.263541 3.497960 3.580692 3.363858 + 36 H 4.687326 4.114410 3.651991 3.835877 4.400587 + 37 H 7.044050 7.027688 6.239744 5.344145 5.347511 + 38 S 4.207231 5.104218 5.341193 4.780506 3.763813 + 39 C 6.824042 6.300214 5.389695 5.004676 5.625339 + 40 H 6.780582 6.080753 5.210369 5.106645 5.895045 + 41 H 7.764511 7.308595 6.453427 6.040254 6.560139 + 42 H 7.055215 6.487509 5.402831 4.868976 5.587916 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144353 0.000000 + 8 H 3.390160 2.486060 0.000000 + 9 H 3.859809 4.297985 2.485448 0.000000 + 10 H 1.082890 2.471105 4.287810 4.942651 0.000000 + 11 I 3.034568 5.174760 5.987604 5.232049 3.065482 + 12 C 3.855773 5.427021 4.679357 2.686461 4.723123 + 13 O 4.215464 6.065534 5.700845 3.888138 4.876926 + 14 O 4.804541 6.091368 4.852421 2.477844 5.756280 + 15 C 3.860961 5.704840 7.132734 6.894335 3.323706 + 16 C 3.928939 5.441161 7.020314 7.089980 3.313868 + 17 C 5.290705 6.576582 8.345964 8.561918 4.538182 + 18 C 6.274268 7.434558 9.077244 9.268398 5.624185 + 19 C 5.892463 7.106329 9.088557 9.424297 4.985542 + 20 C 7.559020 8.618246 10.374321 10.648101 6.832203 + 21 H 6.205442 7.348016 8.761082 8.850242 5.715027 + 22 C 7.246174 8.335941 10.384266 10.785760 6.317476 + 23 H 5.487403 6.731396 8.770893 9.130989 4.525141 + 24 C 7.988119 9.026860 10.976250 11.346618 7.134846 + 25 H 8.368206 9.364991 11.023016 11.271704 7.703961 + 26 H 7.854832 8.890549 11.034175 11.500034 6.870993 + 27 H 9.048421 10.023716 12.013886 12.425421 8.175686 + 28 C 4.618714 6.162129 6.656485 5.961646 4.759695 + 29 C 3.608214 4.896231 5.570301 5.326107 3.748319 + 30 C 3.502580 4.401206 4.566098 4.357718 3.967051 + 31 C 4.447352 5.357836 4.895846 4.105709 5.093556 + 32 C 5.301133 6.535801 6.095977 4.886995 5.882429 + 33 C 5.351138 6.860020 6.866874 5.758123 5.715341 + 34 H 5.116557 6.772627 7.516910 6.858344 5.061742 + 35 H 3.146677 3.548246 3.811733 4.166029 3.631424 + 36 H 4.819707 5.394724 4.479550 3.695405 5.592469 + 37 H 6.258422 7.877151 7.851704 6.549882 6.587657 + 38 S 3.422157 4.469633 5.907243 6.266294 3.054766 + 39 C 6.523159 7.694840 6.849682 5.279836 7.209364 + 40 H 6.700641 7.616198 6.473463 4.933834 7.482610 + 41 H 7.422706 8.592616 7.844922 6.362648 8.030998 + 42 H 6.659288 8.009563 7.100671 5.229269 7.375703 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.385146 0.000000 + 13 O 2.808422 1.256472 0.000000 + 14 O 4.582270 1.242375 2.245382 0.000000 + 15 C 2.137968 5.371016 4.887760 6.501254 0.000000 + 16 C 3.113189 5.954302 5.710298 6.989525 1.341539 + 17 C 4.470727 7.431755 7.126575 8.458811 2.405367 + 18 C 5.494316 8.194600 7.959591 9.112409 3.547250 + 19 C 5.055875 8.255702 7.840657 9.365385 2.961874 + 20 C 6.749914 9.557671 9.271473 10.485823 4.706924 + 21 H 5.499223 7.847706 7.715844 8.659173 3.815976 + 22 C 6.402007 9.613437 9.173621 10.709638 4.287122 + 23 H 4.686671 7.956548 7.492944 9.123126 2.784368 + 24 C 7.145356 10.203945 9.823043 11.222049 5.012117 + 25 H 7.582412 10.221613 9.980051 11.076799 5.615062 + 26 H 7.024571 10.314604 9.818864 11.452506 4.980455 + 27 H 8.203231 11.280182 10.880601 12.295444 6.068033 + 28 C 3.629514 4.730774 4.772850 5.338625 3.502028 + 29 C 3.580713 4.643912 4.912953 5.301956 3.442017 + 30 C 4.243617 4.296411 4.911124 4.714569 4.591873 + 31 C 4.847872 4.027692 4.772908 4.102532 5.535966 + 32 C 4.886067 4.112606 4.615875 4.130575 5.586046 + 33 C 4.303382 4.465417 4.609036 4.785500 4.663360 + 34 H 3.650804 5.380281 5.189526 6.099890 3.048637 + 35 H 4.672774 4.667880 5.398413 5.084307 4.997332 + 36 H 5.625953 4.237057 5.188530 4.052894 6.476394 + 37 H 4.775785 4.967290 4.923700 5.229473 5.106569 + 38 S 3.819522 5.749226 5.891524 6.599489 2.886265 + 39 C 6.004109 4.550622 5.100225 4.178046 6.919068 + 40 H 6.613656 4.747812 5.513619 4.166390 7.631423 + 41 H 6.748183 5.576417 6.018935 5.227642 7.444240 + 42 H 5.802605 4.095741 4.512903 3.650468 6.948352 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499379 0.000000 + 18 C 2.525436 1.399338 0.000000 + 19 C 2.513237 1.397802 2.404228 0.000000 + 20 C 3.802021 2.423415 1.389181 2.776463 0.000000 + 21 H 2.732623 2.152879 1.084837 3.389575 2.144681 + 22 C 3.796442 2.424891 2.778198 1.391484 2.404333 + 23 H 2.706019 2.146787 3.386667 1.084479 3.860898 + 24 C 4.304985 2.806128 2.412788 2.411741 1.392849 + 25 H 4.667829 3.402363 2.144148 3.861359 1.084918 + 26 H 4.658670 3.403453 3.863056 2.146441 3.390362 + 27 H 5.389645 3.890829 3.395880 3.396061 2.153340 + 28 C 3.174721 4.175703 4.233757 5.478533 5.540901 + 29 C 2.848049 3.996888 4.220538 5.268373 5.584358 + 30 C 4.079627 5.276747 5.505627 6.498221 6.845327 + 31 C 5.200739 6.406601 6.542559 7.666901 7.867583 + 32 C 5.404901 6.540991 6.577243 7.831381 7.863380 + 33 C 4.521287 5.535677 5.522285 6.822771 6.772318 + 34 H 2.770930 3.528930 3.527305 4.798820 4.770804 + 35 H 4.402059 5.572019 5.883868 6.695232 7.190132 + 36 H 6.147762 7.374824 7.528431 8.608796 8.845444 + 37 H 5.100932 5.984357 5.887129 7.230514 7.039091 + 38 S 1.807105 2.747750 3.185930 3.897025 4.502421 + 39 C 6.848443 7.971638 7.959878 9.255505 9.204931 + 40 H 7.508863 8.680495 8.694498 9.964907 9.959723 + 41 H 7.297235 8.276932 8.091209 9.599367 9.248374 + 42 H 7.086566 8.265880 8.369568 9.479521 9.626702 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863017 0.000000 + 23 H 4.285341 2.150130 0.000000 + 24 C 3.393116 1.390459 3.393971 0.000000 + 25 H 2.463003 3.389608 4.945796 2.152149 0.000000 + 26 H 4.947875 1.084928 2.471145 2.150624 4.290168 + 27 H 4.287952 2.152077 4.291431 1.084702 2.482333 + 28 C 3.525890 6.544551 5.826515 6.575819 5.922617 + 29 C 3.596464 6.414875 5.530708 6.552871 6.053328 + 30 C 4.840934 7.667597 6.676295 7.822957 7.264588 + 31 C 5.774898 8.826475 7.856930 8.919856 8.197620 + 32 C 5.760389 8.941592 8.082826 8.960672 8.130325 + 33 C 4.737622 7.872211 7.143732 7.855137 7.048513 + 34 H 2.913311 5.778474 5.229680 5.771559 5.174171 + 35 H 5.311240 7.868268 6.802499 8.089684 7.648329 + 36 H 6.759891 9.782845 8.755107 9.893443 9.161380 + 37 H 5.116227 8.199825 7.588512 8.120301 7.249741 + 38 S 2.907542 5.031256 4.165940 5.284090 5.138557 + 39 C 7.109019 10.348850 9.499515 10.331052 9.402939 + 40 H 7.833451 11.088672 10.175198 11.091346 10.158654 + 41 H 7.171840 10.596187 9.947474 10.443384 9.327013 + 42 H 7.597303 10.609526 9.643351 10.680211 9.890052 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482270 0.000000 + 28 C 7.531804 7.578434 0.000000 + 29 C 7.375430 7.587949 1.394972 0.000000 + 30 C 8.603340 8.848849 2.405671 1.392383 0.000000 + 31 C 9.783999 9.932941 2.774011 2.412161 1.391021 + 32 C 9.921227 9.950150 2.429178 2.812666 2.426227 + 33 C 8.856773 8.827525 1.387144 2.408828 2.769650 + 34 H 6.764996 6.752209 1.084706 2.154586 3.391738 + 35 H 8.754453 9.107509 3.392666 2.153041 1.084972 + 36 H 10.725379 10.904101 3.859633 3.389757 2.141027 + 37 H 9.174317 9.044503 2.137859 3.387953 3.855702 + 38 S 5.945995 6.325336 2.794512 1.781444 2.725682 + 39 C 11.328676 11.297596 3.804682 4.316937 3.811451 + 40 H 12.066038 12.068682 4.584084 4.828535 4.025433 + 41 H 11.607844 11.355728 4.136870 4.826060 4.476034 + 42 H 11.547016 11.660402 4.163339 4.802010 4.416732 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393459 0.000000 + 33 C 2.391742 1.398080 0.000000 + 34 H 3.858680 3.407209 2.144859 0.000000 + 35 H 2.146015 3.402581 3.854265 4.294131 0.000000 + 36 H 1.085703 2.148516 3.380711 4.944317 2.456328 + 37 H 3.379214 2.151157 1.086110 2.456372 4.940262 + 38 S 4.031973 4.592386 4.074331 2.957996 2.843921 + 39 C 2.529493 1.504504 2.521142 4.665483 4.673880 + 40 H 2.636710 2.156119 3.427761 5.536101 4.695827 + 41 H 3.279701 2.155248 2.810796 4.870614 5.380887 + 42 H 3.221135 2.151604 2.861009 4.916408 5.291527 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283481 0.000000 + 38 S 4.865833 4.932003 0.000000 + 39 C 2.738052 2.719380 6.096838 0.000000 + 40 H 2.388662 3.777005 6.567536 1.092079 0.000000 + 41 H 3.543756 2.720063 6.576852 1.094100 1.771515 + 42 H 3.451627 2.824352 6.563626 1.094462 1.768642 + 41 42 + 41 H 0.000000 + 42 H 1.762882 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.777886 -1.527494 2.947786 + 2 6 0 -3.102455 -1.113416 2.859644 + 3 6 0 -3.659523 -0.829009 1.619251 + 4 6 0 -2.916038 -0.942877 0.443994 + 5 6 0 -1.582307 -1.323132 0.568635 + 6 6 0 -1.008675 -1.633705 1.794652 + 7 1 0 -1.337314 -1.766466 3.909509 + 8 1 0 -3.704685 -1.022923 3.757217 + 9 1 0 -4.693735 -0.515385 1.534238 + 10 1 0 0.025435 -1.949103 1.856238 + 11 53 0 -0.301345 -1.449711 -1.150587 + 12 6 0 -3.593724 -0.700428 -0.909696 + 13 8 0 -2.997165 -1.198857 -1.896817 + 14 8 0 -4.663589 -0.068891 -0.902860 + 15 6 0 1.766891 -1.021849 -0.818562 + 16 6 0 2.248259 -0.201786 0.127753 + 17 6 0 3.733624 0.002245 0.113632 + 18 6 0 4.288276 1.286889 0.127657 + 19 6 0 4.595737 -1.096520 0.055941 + 20 6 0 5.664293 1.466075 0.062130 + 21 1 0 3.635632 2.151871 0.179927 + 22 6 0 5.974381 -0.917294 -0.002771 + 23 1 0 4.178337 -2.097414 0.065063 + 24 6 0 6.513886 0.364232 -0.002394 + 25 1 0 6.075085 2.470215 0.061141 + 26 1 0 6.627091 -1.783056 -0.041420 + 27 1 0 7.588482 0.505475 -0.045655 + 28 6 0 0.204066 2.106378 -0.628890 + 29 6 0 0.114864 1.605424 0.669969 + 30 6 0 -1.034687 1.848372 1.417125 + 31 6 0 -2.081870 2.581782 0.868984 + 32 6 0 -2.017991 3.068573 -0.435118 + 33 6 0 -0.856155 2.817707 -1.171211 + 34 1 0 1.092778 1.923640 -1.223351 + 35 1 0 -1.127833 1.447684 2.421085 + 36 1 0 -2.973895 2.754650 1.463255 + 37 1 0 -0.779018 3.187132 -2.189646 + 38 16 0 1.448185 0.724502 1.457226 + 39 6 0 -3.162932 3.827624 -1.048701 + 40 1 0 -3.960909 3.996607 -0.322538 + 41 1 0 -2.832849 4.799509 -1.427569 + 42 1 0 -3.586407 3.275411 -1.893435 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2620043 0.1130358 0.1020691 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.9171538395 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.8801930371 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.8748097978 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.09D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.55D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999820 0.018640 -0.000819 -0.003439 Ang= 2.17 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38664300. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3586. + Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 3586 883. + Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3586. + Iteration 1 A^-1*A deviation from orthogonality is 4.45D-15 for 1865 54. + Error on total polarization charges = 0.06461 + SCF Done: E(RwB97XD) = -8316.25176400 A.U. after 16 cycles + NFock= 16 Conv=0.29D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.38 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000004591 0.000000733 0.000005318 + 2 6 0.000000391 0.000000388 0.000001240 + 3 6 0.000000339 -0.000010759 0.000004937 + 4 6 -0.000012287 -0.000002049 -0.000014852 + 5 6 0.000015273 -0.000059414 -0.000016211 + 6 6 0.000016191 0.000045812 -0.000012461 + 7 1 0.000000249 0.000002764 0.000006262 + 8 1 0.000001640 -0.000000476 0.000003998 + 9 1 0.000000818 -0.000006680 -0.000000652 + 10 1 -0.000001616 -0.000011836 0.000008088 + 11 53 0.000030222 -0.000004301 -0.000039182 + 12 6 0.000004478 -0.000001455 0.000000111 + 13 8 0.000025318 0.000005625 0.000027366 + 14 8 -0.000029981 0.000038005 -0.000006123 + 15 6 -0.000044832 -0.000016175 0.000005614 + 16 6 0.000011839 0.000001579 0.000007715 + 17 6 -0.000000115 -0.000000962 -0.000012310 + 18 6 0.000000672 -0.000003275 0.000001918 + 19 6 -0.000000530 0.000005379 -0.000000992 + 20 6 -0.000003057 0.000002541 0.000003409 + 21 1 -0.000003486 0.000005607 -0.000001568 + 22 6 0.000002696 0.000005321 0.000003185 + 23 1 -0.000002032 0.000001393 0.000001253 + 24 6 0.000001472 0.000000883 -0.000000732 + 25 1 -0.000000484 0.000002469 -0.000002423 + 26 1 0.000000594 0.000001327 0.000001814 + 27 1 -0.000000212 0.000003380 -0.000000953 + 28 6 0.000002035 0.000007787 0.000013815 + 29 6 -0.000007008 0.000014797 0.000030274 + 30 6 0.000000684 0.000035101 0.000021680 + 31 6 -0.000000879 -0.000015751 -0.000004943 + 32 6 0.000011360 -0.000034646 -0.000041785 + 33 6 -0.000000481 0.000012117 0.000003669 + 34 1 0.000004402 -0.000012449 -0.000016811 + 35 1 0.000016247 0.000030972 0.000019582 + 36 1 -0.000006384 -0.000005616 -0.000008621 + 37 1 -0.000006177 -0.000010914 -0.000009070 + 38 16 -0.000013055 -0.000013787 0.000007899 + 39 6 -0.000030170 -0.000052679 0.000008725 + 40 1 0.000003427 0.000010554 0.000001721 + 41 1 0.000011483 0.000008878 -0.000001301 + 42 1 0.000005549 0.000019810 0.000001397 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000059414 RMS 0.000015593 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000223198 RMS 0.000031490 + Search for a local minimum. + Step number 44 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 42 + 43 44 + DE= 1.76D-08 DEPred=-1.10D-05 R=-1.61D-03 + Trust test=-1.61D-03 RLast= 1.13D-01 DXMaxT set to 5.00D-02 + ITU= -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 + ITU= -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 + ITU= 1 0 1 0 + Eigenvalues --- 0.00000 0.00286 0.00576 0.00824 0.00879 + Eigenvalues --- 0.01296 0.01646 0.01704 0.01760 0.01767 + Eigenvalues --- 0.01792 0.01813 0.01842 0.01936 0.02100 + Eigenvalues --- 0.02132 0.02205 0.02341 0.02397 0.02422 + Eigenvalues --- 0.02487 0.02533 0.02546 0.02665 0.02711 + Eigenvalues --- 0.02757 0.02817 0.02833 0.02885 0.02923 + Eigenvalues --- 0.02925 0.02958 0.03883 0.05649 0.05774 + Eigenvalues --- 0.06846 0.08360 0.10539 0.10696 0.11119 + Eigenvalues --- 0.11166 0.11199 0.11351 0.11579 0.11762 + Eigenvalues --- 0.12077 0.12124 0.12227 0.12233 0.12375 + Eigenvalues --- 0.12472 0.12577 0.13115 0.13552 0.14303 + Eigenvalues --- 0.15087 0.15836 0.16630 0.17290 0.18429 + Eigenvalues --- 0.18729 0.19083 0.19182 0.19305 0.19319 + Eigenvalues --- 0.19492 0.19542 0.19915 0.20126 0.20764 + Eigenvalues --- 0.21700 0.23392 0.23899 0.25188 0.26311 + Eigenvalues --- 0.28371 0.28573 0.29922 0.31105 0.31948 + Eigenvalues --- 0.32777 0.33477 0.34157 0.34648 0.35339 + Eigenvalues --- 0.35860 0.36025 0.36086 0.36117 0.36152 + Eigenvalues --- 0.36225 0.36255 0.36266 0.36293 0.36372 + Eigenvalues --- 0.36433 0.36683 0.37130 0.39695 0.41622 + Eigenvalues --- 0.42276 0.42552 0.42678 0.42780 0.45540 + Eigenvalues --- 0.47260 0.47504 0.47703 0.47797 0.48030 + Eigenvalues --- 0.48414 0.51600 0.51684 0.52178 0.54732 + Eigenvalues --- 0.56442 0.68073 0.77505 0.89724 3.24563 + Eigenvalue 1 is 3.34D-08 Eigenvector: + D92 D91 D90 D95 D94 + 1 0.42375 0.41814 0.40331 0.39400 0.38840 + D93 D77 D76 D83 D88 + 1 0.37356 -0.08165 -0.06090 -0.04711 0.04446 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 + RFO step: Lambda=-1.23277043D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + RFO-DIIS uses 6 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.49952 0.50048 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.03546889 RMS(Int)= 0.00034908 + Iteration 2 RMS(Cart)= 0.00072067 RMS(Int)= 0.00000167 + Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000167 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62781 0.00001 -0.00006 0.00024 0.00018 2.62799 + R2 2.62712 0.00001 0.00007 -0.00008 -0.00001 2.62711 + R3 2.04939 0.00000 0.00001 -0.00002 -0.00001 2.04938 + R4 2.62515 0.00000 -0.00001 0.00004 0.00002 2.62517 + R5 2.04973 0.00000 0.00000 0.00003 0.00004 2.04977 + R6 2.63681 0.00000 0.00006 0.00010 0.00017 2.63697 + R7 2.04857 -0.00000 0.00001 -0.00005 -0.00004 2.04853 + R8 2.63138 0.00001 0.00023 -0.00065 -0.00043 2.63096 + R9 2.89721 0.00001 0.00029 -0.00096 -0.00067 2.89655 + R10 2.62436 -0.00002 -0.00001 -0.00017 -0.00018 2.62418 + R11 4.05856 -0.00001 0.00082 -0.00061 0.00021 4.05878 + R12 2.04637 -0.00000 -0.00004 0.00001 -0.00003 2.04634 + R13 4.04017 -0.00003 0.00170 -0.00863 -0.00692 4.03325 + R14 2.37439 -0.00001 -0.00005 -0.00004 -0.00010 2.37429 + R15 2.34775 0.00004 0.00020 -0.00033 -0.00012 2.34763 + R16 2.53514 0.00004 -0.00010 -0.00003 -0.00013 2.53501 + R17 2.83342 -0.00000 -0.00019 0.00023 0.00003 2.83345 + R18 3.41493 0.00004 0.00027 -0.00177 -0.00150 3.41344 + R19 2.64437 0.00000 0.00003 -0.00017 -0.00014 2.64423 + R20 2.64146 -0.00001 -0.00008 0.00040 0.00032 2.64178 + R21 2.62517 -0.00000 -0.00005 0.00022 0.00017 2.62534 + R22 2.05004 0.00000 0.00002 -0.00013 -0.00012 2.04993 + R23 2.62952 0.00000 0.00005 -0.00026 -0.00021 2.62931 + R24 2.04937 0.00000 0.00001 -0.00004 -0.00003 2.04934 + R25 2.63210 -0.00000 0.00001 -0.00013 -0.00011 2.63199 + R26 2.05020 -0.00000 0.00001 -0.00002 -0.00001 2.05019 + R27 2.62759 0.00000 0.00002 0.00004 0.00007 2.62765 + R28 2.05022 -0.00000 -0.00001 0.00001 0.00000 2.05022 + R29 2.04979 0.00000 -0.00000 -0.00000 -0.00001 2.04978 + R30 2.63612 -0.00000 0.00039 -0.00123 -0.00083 2.63528 + R31 2.62132 0.00000 -0.00052 0.00121 0.00069 2.62201 + R32 2.04980 0.00001 0.00001 -0.00008 -0.00007 2.04973 + R33 2.63122 -0.00001 -0.00055 0.00153 0.00098 2.63221 + R34 3.36644 -0.00001 0.00027 -0.00048 -0.00021 3.36623 + R35 2.62865 -0.00003 0.00031 -0.00076 -0.00044 2.62820 + R36 2.05030 -0.00001 0.00001 -0.00022 -0.00020 2.05010 + R37 2.63326 -0.00001 -0.00043 0.00144 0.00101 2.63427 + R38 2.05168 0.00000 -0.00004 0.00016 0.00012 2.05180 + R39 2.64199 0.00000 0.00035 -0.00111 -0.00076 2.64123 + R40 2.84310 -0.00000 -0.00003 0.00044 0.00041 2.84351 + R41 2.05245 -0.00000 0.00002 -0.00002 0.00000 2.05245 + R42 2.06373 -0.00000 -0.00004 0.00009 0.00005 2.06378 + R43 2.06755 0.00001 -0.00015 0.00055 0.00040 2.06795 + R44 2.06823 -0.00001 0.00019 -0.00083 -0.00064 2.06759 + A1 2.09118 0.00001 0.00002 0.00000 0.00002 2.09121 + A2 2.10457 -0.00001 -0.00000 -0.00008 -0.00008 2.10449 + A3 2.08743 -0.00000 -0.00002 0.00008 0.00006 2.08748 + A4 2.09386 0.00000 -0.00015 0.00038 0.00022 2.09408 + A5 2.09585 -0.00000 0.00008 -0.00026 -0.00018 2.09567 + A6 2.09342 0.00000 0.00008 -0.00013 -0.00005 2.09337 + A7 2.11963 -0.00001 0.00020 -0.00064 -0.00044 2.11918 + A8 2.10810 0.00000 0.00000 -0.00006 -0.00006 2.10804 + A9 2.05544 0.00001 -0.00020 0.00069 0.00050 2.05594 + A10 2.04570 -0.00000 -0.00001 0.00012 0.00011 2.04581 + A11 2.08893 0.00005 -0.00037 0.00143 0.00106 2.08998 + A12 2.14790 -0.00005 0.00041 -0.00169 -0.00128 2.14662 + A13 2.13616 0.00001 -0.00024 0.00064 0.00041 2.13657 + A14 2.11264 -0.00006 -0.00003 -0.00059 -0.00062 2.11203 + A15 2.03437 0.00004 0.00025 -0.00006 0.00020 2.03457 + A16 2.07903 -0.00001 0.00021 -0.00056 -0.00035 2.07869 + A17 2.09839 -0.00000 -0.00026 0.00004 -0.00021 2.09818 + A18 2.10574 0.00002 0.00005 0.00052 0.00057 2.10631 + A19 2.02736 0.00009 0.00152 0.00157 0.00309 2.03045 + A20 2.00542 -0.00006 -0.00007 -0.00011 -0.00018 2.00524 + A21 2.04449 0.00005 0.00001 -0.00075 -0.00074 2.04375 + A22 2.23297 0.00000 0.00007 0.00084 0.00091 2.23388 + A23 2.18829 0.00022 -0.00076 0.00543 0.00467 2.19296 + A24 2.01751 -0.00009 -0.00021 -0.00091 -0.00112 2.01639 + A25 2.30963 0.00016 -0.00153 0.00222 0.00069 2.31032 + A26 1.95603 -0.00007 0.00175 -0.00134 0.00041 1.95644 + A27 2.11471 -0.00002 -0.00071 0.00178 0.00107 2.11578 + A28 2.09951 0.00002 0.00059 -0.00150 -0.00091 2.09860 + A29 2.06870 0.00000 0.00008 -0.00028 -0.00020 2.06850 + A30 2.10663 0.00000 0.00001 0.00000 0.00001 2.10664 + A31 2.08749 -0.00000 -0.00006 0.00008 0.00002 2.08751 + A32 2.08901 -0.00000 0.00005 -0.00008 -0.00003 2.08898 + A33 2.10780 -0.00000 -0.00010 0.00027 0.00017 2.10798 + A34 2.08031 -0.00000 0.00010 -0.00004 0.00006 2.08036 + A35 2.09505 0.00000 -0.00000 -0.00023 -0.00023 2.09482 + A36 2.09941 -0.00000 -0.00004 0.00016 0.00012 2.09953 + A37 2.08803 0.00000 0.00001 -0.00013 -0.00011 2.08791 + A38 2.09575 -0.00000 0.00003 -0.00004 -0.00000 2.09574 + A39 2.09801 0.00000 0.00004 -0.00006 -0.00002 2.09798 + A40 2.08838 -0.00000 0.00003 -0.00009 -0.00006 2.08833 + A41 2.09677 -0.00000 -0.00007 0.00015 0.00008 2.09685 + A42 2.08569 -0.00000 0.00001 -0.00009 -0.00008 2.08561 + A43 2.09801 -0.00000 -0.00002 0.00011 0.00009 2.09809 + A44 2.09947 0.00000 0.00001 -0.00002 -0.00001 2.09946 + A45 2.09359 -0.00001 -0.00006 -0.00012 -0.00019 2.09340 + A46 2.09690 0.00000 -0.00001 0.00021 0.00020 2.09710 + A47 2.09248 0.00001 0.00006 -0.00002 0.00004 2.09252 + A48 2.08262 0.00001 0.00028 -0.00065 -0.00037 2.08224 + A49 2.14265 0.00002 -0.00198 0.00507 0.00308 2.14574 + A50 2.05677 -0.00003 0.00181 -0.00483 -0.00302 2.05374 + A51 2.09679 0.00000 -0.00017 0.00068 0.00050 2.09729 + A52 2.09784 -0.00000 -0.00007 -0.00038 -0.00045 2.09738 + A53 2.08831 0.00000 0.00022 -0.00017 0.00005 2.08836 + A54 2.11585 -0.00001 -0.00014 0.00002 -0.00012 2.11573 + A55 2.07920 0.00001 0.00003 -0.00007 -0.00004 2.07915 + A56 2.08783 0.00000 0.00008 0.00020 0.00028 2.08810 + A57 2.05799 0.00001 0.00033 -0.00092 -0.00060 2.05739 + A58 2.12121 -0.00003 0.00040 0.00111 0.00150 2.12272 + A59 2.10391 0.00002 -0.00075 -0.00010 -0.00086 2.10306 + A60 2.11922 -0.00001 -0.00026 0.00113 0.00087 2.12008 + A61 2.07915 0.00001 0.00032 -0.00069 -0.00037 2.07878 + A62 2.08482 0.00000 -0.00006 -0.00044 -0.00050 2.08432 + A63 1.83353 0.00007 -0.00378 0.00634 0.00256 1.83609 + A64 1.94223 0.00001 -0.00000 0.00021 0.00021 1.94244 + A65 1.93885 -0.00003 0.00056 -0.00185 -0.00129 1.93756 + A66 1.93336 0.00002 -0.00056 0.00242 0.00186 1.93522 + A67 1.88941 -0.00000 0.00068 -0.00259 -0.00190 1.88751 + A68 1.88448 0.00000 -0.00058 0.00298 0.00239 1.88687 + A69 1.87303 -0.00001 -0.00011 -0.00120 -0.00131 1.87172 + D1 0.01888 -0.00001 -0.00026 0.00113 0.00087 0.01974 + D2 -3.13475 -0.00000 -0.00003 0.00037 0.00034 -3.13440 + D3 -3.12547 -0.00001 -0.00030 0.00086 0.00056 -3.12490 + D4 0.00410 0.00000 -0.00007 0.00011 0.00004 0.00413 + D5 -0.00092 -0.00000 -0.00008 -0.00113 -0.00121 -0.00212 + D6 3.13440 0.00001 -0.00054 0.00016 -0.00038 3.13402 + D7 -3.13979 -0.00001 -0.00003 -0.00087 -0.00090 -3.14069 + D8 -0.00447 0.00001 -0.00050 0.00042 -0.00007 -0.00454 + D9 -0.00507 0.00000 0.00006 0.00023 0.00029 -0.00478 + D10 3.13017 0.00001 0.00054 -0.00165 -0.00111 3.12906 + D11 -3.13465 -0.00000 -0.00017 0.00099 0.00081 -3.13383 + D12 0.00059 0.00000 0.00031 -0.00090 -0.00058 0.00001 + D13 -0.02588 0.00001 0.00047 -0.00152 -0.00106 -0.02694 + D14 3.07786 0.00003 0.00139 -0.00553 -0.00414 3.07371 + D15 3.12188 0.00000 -0.00000 0.00031 0.00030 3.12218 + D16 -0.05757 0.00002 0.00092 -0.00370 -0.00278 -0.06035 + D17 0.04477 -0.00002 -0.00083 0.00155 0.00072 0.04549 + D18 -3.09265 -0.00001 0.00099 0.00177 0.00276 -3.08989 + D19 -3.05758 -0.00004 -0.00177 0.00563 0.00386 -3.05372 + D20 0.08818 -0.00003 0.00005 0.00585 0.00590 0.09409 + D21 -2.78546 -0.00003 -0.00242 0.01399 0.01157 -2.77389 + D22 0.33193 0.00001 -0.00207 0.01328 0.01121 0.34313 + D23 0.31596 -0.00002 -0.00145 0.00978 0.00834 0.32430 + D24 -2.84984 0.00003 -0.00110 0.00907 0.00797 -2.84187 + D25 -0.03196 0.00002 0.00064 -0.00024 0.00040 -0.03156 + D26 3.11593 0.00001 0.00111 -0.00153 -0.00043 3.11551 + D27 3.10563 0.00000 -0.00111 -0.00045 -0.00155 3.10408 + D28 -0.02966 -0.00001 -0.00064 -0.00174 -0.00238 -0.03204 + D29 2.59878 -0.00007 0.00120 -0.01775 -0.01654 2.58224 + D30 -0.53887 -0.00006 0.00293 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1.084914 + 26 H 4.658042 3.403590 3.863104 2.146309 3.390324 + 27 H 5.389758 3.890998 3.396004 3.395967 2.153336 + 28 C 3.170230 4.183637 4.257586 5.480819 5.567070 + 29 C 2.850125 4.000206 4.226094 5.271254 5.590495 + 30 C 4.090637 5.279065 5.498511 6.504528 6.836326 + 31 C 5.212809 6.411046 6.538333 7.674855 7.861045 + 32 C 5.414100 6.548911 6.584285 7.839752 7.870076 + 33 C 4.523095 5.545281 5.542719 6.828497 6.795204 + 34 H 2.755724 3.539562 3.570550 4.798193 4.817611 + 35 H 4.416660 5.571553 5.866072 6.702171 7.168456 + 36 H 6.163014 7.378336 7.517652 8.618088 8.830409 + 37 H 5.099854 5.995950 5.916212 7.235930 7.072911 + 38 S 1.806313 2.747456 3.185368 3.898509 4.503183 + 39 C 6.860514 7.980673 7.965197 9.266153 9.208976 + 40 H 7.516787 8.688290 8.703156 9.972595 9.968681 + 41 H 7.310222 8.286174 8.094622 9.611532 9.250321 + 42 H 7.104524 8.276836 8.371388 9.493741 9.624836 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863001 0.000000 + 23 H 4.285355 2.149876 0.000000 + 24 C 3.393115 1.390495 3.393799 0.000000 + 25 H 2.462920 3.389549 4.945594 2.152088 0.000000 + 26 H 4.947862 1.084928 2.470758 2.150706 4.290171 + 27 H 4.287968 2.152101 4.291212 1.084698 2.482348 + 28 C 3.559650 6.553078 5.820052 6.594444 5.955744 + 29 C 3.602961 6.418862 5.532241 6.558276 6.060150 + 30 C 4.828370 7.669956 6.688482 7.818745 7.250522 + 31 C 5.765915 8.830580 7.870391 8.917653 8.185923 + 32 C 5.766919 8.949468 8.091791 8.967856 8.136116 + 33 C 4.764290 7.882356 7.143166 7.872745 7.076847 + 34 H 2.977119 5.790075 5.212481 5.802877 5.234268 + 35 H 5.284290 7.867663 6.820854 8.076616 7.617547 + 36 H 6.741726 9.785623 8.773794 9.885456 9.137714 + 37 H 5.154891 8.212553 7.583800 8.145473 7.293198 + 38 S 2.905419 5.033485 4.167532 5.286030 5.138976 + 39 C 7.112363 10.357682 9.512666 10.336975 9.404290 + 40 H 7.842523 11.096674 10.182466 11.099961 10.167859 + 41 H 7.171535 10.606075 9.963314 10.448729 9.324750 + 42 H 7.595027 10.618881 9.663844 10.682393 9.882139 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482371 0.000000 + 28 C 7.536780 7.599114 0.000000 + 29 C 7.378967 7.593721 1.394531 0.000000 + 30 C 8.608016 8.843124 2.405476 1.392903 0.000000 + 31 C 9.790209 9.929046 2.774351 2.412757 1.390786 + 32 C 9.929201 9.957055 2.429731 2.813404 2.426408 + 33 C 8.864236 8.846869 1.387508 2.408629 2.768944 + 34 H 6.769820 6.787147 1.084670 2.154278 3.391734 + 35 H 8.758364 9.091505 3.392226 2.153143 1.084864 + 36 H 10.731824 10.893090 3.860037 3.390353 2.140841 + 37 H 9.182719 9.072813 2.137960 3.387599 3.855002 + 38 S 5.948728 6.327633 2.796340 1.781332 2.723572 + 39 C 11.338357 11.302576 3.804913 4.318000 3.812608 + 40 H 12.073748 12.077438 4.585367 4.829862 4.026075 + 41 H 11.619359 11.359866 4.150942 4.822292 4.456895 + 42 H 11.558402 11.660093 4.148552 4.808358 4.440153 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393994 0.000000 + 33 C 2.391421 1.397677 0.000000 + 34 H 3.858982 3.407506 2.145180 0.000000 + 35 H 2.145745 3.402872 3.853553 4.293900 0.000000 + 36 H 1.085764 2.149215 3.380592 4.944687 2.456059 + 37 H 3.378900 2.150489 1.086112 2.456408 4.939579 + 38 S 4.030320 4.592529 4.075485 2.961820 2.839844 + 39 C 2.531209 1.504722 2.520373 4.665115 4.675622 + 40 H 2.637688 2.156480 3.428122 5.537122 4.696315 + 41 H 3.257343 2.154681 2.834167 4.892783 5.353507 + 42 H 3.248886 2.152870 2.834845 4.891555 5.325680 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283413 0.000000 + 38 S 4.863298 4.933784 0.000000 + 39 C 2.740782 2.717561 6.097208 0.000000 + 40 H 2.389731 3.776993 6.567916 1.092105 0.000000 + 41 H 3.508551 2.765354 6.569118 1.094312 1.770488 + 42 H 3.495776 2.772880 6.572828 1.094123 1.769927 + 41 42 + 41 H 0.000000 + 42 H 1.761930 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.801478 -1.413410 2.986691 + 2 6 0 -3.122692 -0.995541 2.869414 + 3 6 0 -3.666964 -0.758570 1.613454 + 4 6 0 -2.913353 -0.924948 0.450871 + 5 6 0 -1.583163 -1.306578 0.603476 + 6 6 0 -1.022156 -1.569975 1.846157 + 7 1 0 -1.371387 -1.616055 3.961406 + 8 1 0 -3.732492 -0.865589 3.756999 + 9 1 0 -4.698709 -0.443659 1.506354 + 10 1 0 0.009445 -1.888273 1.930455 + 11 53 0 -0.287000 -1.505717 -1.097525 + 12 6 0 -3.576680 -0.739685 -0.918476 + 13 8 0 -2.978756 -1.293083 -1.874944 + 14 8 0 -4.638164 -0.095044 -0.950509 + 15 6 0 1.772730 -1.047241 -0.777266 + 16 6 0 2.249860 -0.191189 0.138739 + 17 6 0 3.734188 0.019529 0.115051 + 18 6 0 4.283882 1.306022 0.088266 + 19 6 0 4.600656 -1.077184 0.087168 + 20 6 0 5.659005 1.488350 0.011719 + 21 1 0 3.628152 2.169692 0.117078 + 22 6 0 5.978211 -0.894615 0.016961 + 23 1 0 4.187477 -2.078989 0.128740 + 24 6 0 6.512688 0.388419 -0.023451 + 25 1 0 6.065763 2.493588 -0.021181 + 26 1 0 6.634077 -1.758714 0.001392 + 27 1 0 7.586527 0.532373 -0.075579 + 28 6 0 0.165858 2.045590 -0.700377 + 29 6 0 0.103946 1.620065 0.626202 + 30 6 0 -1.023653 1.920702 1.386675 + 31 6 0 -2.075087 2.636847 0.824617 + 32 6 0 -2.036662 3.052790 -0.505321 + 33 6 0 -0.898332 2.742405 -1.254565 + 34 1 0 1.036717 1.817861 -1.305566 + 35 1 0 -1.093952 1.582130 2.414953 + 36 1 0 -2.948515 2.856727 1.430967 + 37 1 0 -0.841733 3.054720 -2.293264 + 38 16 0 1.446972 0.775539 1.436265 + 39 6 0 -3.180389 3.804950 -1.130086 + 40 1 0 -3.987006 3.968150 -0.412152 + 41 1 0 -2.852157 4.780561 -1.501525 + 42 1 0 -3.589880 3.254472 -1.982374 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2612604 0.1132207 0.1018861 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.0572602397 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.0204063746 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.0149935490 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.12D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.61D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999868 0.016205 0.000691 -0.001229 Ang= 1.86 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38513667. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2008. + Iteration 1 A*A^-1 deviation from orthogonality is 6.08D-15 for 2025 600. + Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2008. + Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1687 188. + Error on total polarization charges = 0.06452 + SCF Done: E(RwB97XD) = -8316.25177127 A.U. after 16 cycles + NFock= 16 Conv=0.25D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000002552 0.000056078 0.000029964 + 2 6 0.000004801 -0.000035929 -0.000011869 + 3 6 0.000042282 -0.000020678 -0.000061765 + 4 6 -0.000055584 -0.000116717 -0.000000979 + 5 6 0.000234579 0.000130907 -0.000028485 + 6 6 -0.000010968 0.000061997 0.000159616 + 7 1 -0.000007887 0.000008422 0.000014549 + 8 1 -0.000001805 0.000024670 0.000006938 + 9 1 -0.000016589 0.000032485 -0.000008101 + 10 1 0.000052033 0.000035007 0.000070033 + 11 53 -0.000040514 -0.000193684 -0.000137029 + 12 6 -0.000093483 -0.000029807 0.000166067 + 13 8 -0.000115815 0.000124378 0.000038014 + 14 8 -0.000075899 0.000143735 -0.000163671 + 15 6 0.000090512 0.000046944 0.000076653 + 16 6 0.000155357 -0.000128732 -0.000090583 + 17 6 0.000085293 -0.000015317 -0.000111672 + 18 6 -0.000010314 -0.000021071 0.000011940 + 19 6 -0.000010722 0.000007910 0.000040038 + 20 6 -0.000005072 0.000004152 0.000029988 + 21 1 -0.000029845 0.000039925 0.000006645 + 22 6 0.000016106 0.000005482 0.000026654 + 23 1 -0.000026580 0.000014713 -0.000012821 + 24 6 -0.000002252 0.000012765 0.000009924 + 25 1 0.000001850 0.000005891 0.000000984 + 26 1 0.000003953 0.000001990 0.000008320 + 27 1 0.000000862 0.000013176 -0.000004136 + 28 6 -0.000051566 0.000176954 -0.000018725 + 29 6 0.000019455 0.000131686 0.000356624 + 30 6 0.000176794 0.000042492 -0.000021313 + 31 6 -0.000064494 0.000122167 -0.000146866 + 32 6 -0.000021120 -0.000169354 -0.000007997 + 33 6 0.000085684 0.000046816 -0.000032524 + 34 1 -0.000032061 0.000039674 -0.000009637 + 35 1 -0.000096913 -0.000160505 0.000012353 + 36 1 -0.000003648 -0.000024008 -0.000071855 + 37 1 0.000009704 -0.000043333 -0.000051392 + 38 16 -0.000209283 -0.000169126 -0.000190619 + 39 6 -0.000000339 -0.000102527 0.000121724 + 40 1 -0.000008611 -0.000041614 -0.000054857 + 41 1 0.000073111 0.000039986 0.000061805 + 42 1 -0.000058459 -0.000098001 -0.000011937 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000356624 RMS 0.000085390 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001963532 RMS 0.000262913 + Search for a local minimum. + Step number 45 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 18 19 20 21 + 22 23 25 26 27 + 29 30 31 32 33 + 34 35 36 37 38 + 39 40 41 42 43 + 44 45 + DE= -7.26D-06 DEPred=-7.90D-06 R= 9.19D-01 + TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 8.4090D-02 5.6286D-01 + Trust test= 9.19D-01 RLast= 1.88D-01 DXMaxT set to 8.41D-02 + ITU= 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 + ITU= 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 + ITU= -1 1 0 1 0 + Eigenvalues --- 0.00000 0.00157 0.00531 0.00706 0.00854 + Eigenvalues --- 0.01187 0.01382 0.01713 0.01760 0.01765 + Eigenvalues --- 0.01787 0.01815 0.01865 0.01912 0.02094 + Eigenvalues --- 0.02114 0.02205 0.02334 0.02389 0.02419 + Eigenvalues --- 0.02489 0.02533 0.02546 0.02649 0.02687 + Eigenvalues --- 0.02763 0.02813 0.02863 0.02891 0.02925 + Eigenvalues --- 0.02958 0.03193 0.03971 0.05370 0.05663 + Eigenvalues --- 0.06339 0.08103 0.10543 0.10694 0.10884 + Eigenvalues --- 0.11157 0.11165 0.11395 0.11569 0.11594 + Eigenvalues --- 0.12009 0.12071 0.12179 0.12224 0.12233 + Eigenvalues --- 0.12345 0.12474 0.12575 0.12934 0.13664 + Eigenvalues --- 0.14509 0.15101 0.16991 0.17150 0.18515 + Eigenvalues --- 0.18722 0.18989 0.19237 0.19289 0.19307 + Eigenvalues --- 0.19490 0.19514 0.19871 0.20379 0.20703 + Eigenvalues --- 0.21625 0.22071 0.24223 0.25408 0.25986 + Eigenvalues --- 0.27579 0.28569 0.29671 0.30542 0.31839 + Eigenvalues --- 0.32750 0.33356 0.34057 0.34482 0.34707 + Eigenvalues --- 0.35879 0.36012 0.36058 0.36113 0.36145 + Eigenvalues --- 0.36239 0.36252 0.36286 0.36294 0.36318 + Eigenvalues --- 0.36424 0.36488 0.37197 0.38258 0.40114 + Eigenvalues --- 0.42245 0.42491 0.42541 0.42785 0.43439 + Eigenvalues --- 0.47243 0.47539 0.47694 0.47800 0.48028 + Eigenvalues --- 0.48301 0.51594 0.51641 0.51782 0.54730 + Eigenvalues --- 0.57385 0.70486 0.78039 0.86723 3.25467 + Eigenvalue 1 is 7.45D-07 Eigenvector: + D92 D91 D90 D95 D94 + 1 -0.44991 -0.42300 -0.40488 -0.37662 -0.34971 + D93 D85 D89 D88 D83 + 1 -0.33159 0.10662 -0.09837 -0.09014 0.08626 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 + RFO step: Lambda=-2.51968160D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + RFO-DIIS uses 7 points instead of 10 + DidBck=T Rises=F RFO-DIIS coefs: 0.05028 1.12793 1.12588 -2.00000 1.29911 + RFO-DIIS coefs: -0.34804 -0.25516 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.02627416 RMS(Int)= 0.00026444 + Iteration 2 RMS(Cart)= 0.00045700 RMS(Int)= 0.00000132 + Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000132 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62799 -0.00003 -0.00016 0.00000 -0.00015 2.62784 + R2 2.62711 0.00002 -0.00000 -0.00007 -0.00007 2.62704 + R3 2.04938 0.00000 0.00001 0.00001 0.00001 2.04940 + R4 2.62517 -0.00002 -0.00002 -0.00007 -0.00009 2.62508 + R5 2.04977 0.00000 -0.00003 -0.00001 -0.00004 2.04972 + R6 2.63697 -0.00007 -0.00014 0.00006 -0.00008 2.63689 + R7 2.04853 0.00002 0.00004 0.00001 0.00004 2.04858 + R8 2.63096 0.00037 0.00037 0.00003 0.00040 2.63136 + R9 2.89655 0.00022 0.00059 -0.00005 0.00055 2.89709 + R10 2.62418 0.00016 0.00019 0.00020 0.00038 2.62456 + R11 4.05878 0.00008 0.00000 0.00032 0.00032 4.05910 + R12 2.04634 0.00004 0.00001 -0.00001 -0.00000 2.04634 + R13 4.03325 0.00003 0.00622 -0.00146 0.00476 4.03801 + R14 2.37429 -0.00009 0.00007 -0.00005 0.00003 2.37432 + R15 2.34763 0.00009 0.00009 -0.00010 -0.00001 2.34762 + R16 2.53501 -0.00023 0.00008 -0.00021 -0.00013 2.53488 + R17 2.83345 0.00003 -0.00005 0.00006 0.00001 2.83346 + R18 3.41344 0.00001 0.00122 -0.00014 0.00108 3.41451 + R19 2.64423 0.00001 0.00011 0.00002 0.00013 2.64436 + R20 2.64178 -0.00005 -0.00029 -0.00010 -0.00039 2.64140 + R21 2.62534 -0.00001 -0.00015 -0.00003 -0.00018 2.62516 + R22 2.04993 0.00005 0.00010 0.00005 0.00015 2.05008 + R23 2.62931 0.00003 0.00018 0.00003 0.00021 2.62953 + R24 2.04934 0.00000 0.00003 0.00002 0.00005 2.04939 + R25 2.63199 -0.00001 0.00010 0.00002 0.00011 2.63210 + R26 2.05019 0.00000 0.00001 -0.00001 -0.00001 2.05018 + R27 2.62765 0.00002 -0.00006 -0.00003 -0.00009 2.62756 + R28 2.05022 0.00000 -0.00000 -0.00001 -0.00001 2.05021 + R29 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04979 + R30 2.63528 0.00017 0.00077 -0.00039 0.00038 2.63566 + R31 2.62201 -0.00003 -0.00066 0.00048 -0.00018 2.62183 + R32 2.04973 -0.00001 0.00006 0.00008 0.00015 2.04987 + R33 2.63221 -0.00012 -0.00092 0.00048 -0.00044 2.63176 + R34 3.36623 -0.00008 0.00014 -0.00037 -0.00022 3.36601 + R35 2.62820 -0.00011 0.00043 -0.00048 -0.00006 2.62815 + R36 2.05010 0.00011 0.00018 -0.00004 0.00014 2.05024 + R37 2.63427 -0.00028 -0.00091 0.00039 -0.00052 2.63375 + R38 2.05180 -0.00004 -0.00011 0.00005 -0.00006 2.05173 + R39 2.64123 0.00009 0.00072 -0.00046 0.00026 2.64149 + R40 2.84351 -0.00013 -0.00033 0.00009 -0.00023 2.84328 + R41 2.05245 0.00001 -0.00000 -0.00004 -0.00004 2.05241 + R42 2.06378 -0.00002 -0.00006 0.00026 0.00021 2.06399 + R43 2.06795 0.00006 -0.00035 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3.414693 2.153111 + 11 I 4.357428 4.903652 4.397460 3.104395 2.147983 + 12 C 4.342851 3.823457 2.532977 1.533077 2.572634 + 13 O 5.006348 4.758197 3.596822 2.356138 2.845135 + 14 O 5.028142 4.205390 2.819158 2.373109 3.637612 + 15 C 5.195471 6.101241 5.949457 4.847906 3.635420 + 16 C 5.089452 6.074361 6.122600 5.223774 4.013476 + 17 C 6.382136 7.449003 7.587873 6.721665 5.495604 + 18 C 7.253978 8.232716 8.354124 7.543711 6.436768 + 19 C 7.012825 8.192838 8.405280 7.521833 6.202644 + 20 C 8.521358 9.552670 9.722974 8.916066 7.778597 + 21 H 7.101581 7.946760 8.004905 7.245081 6.277390 + 22 C 8.317176 9.518874 9.768498 8.899916 7.588190 + 23 H 6.644282 7.862504 8.091273 7.197476 5.834486 + 24 C 8.999990 10.138793 10.367612 9.527539 8.287987 + 25 H 9.267964 10.236539 10.390230 9.619821 8.557257 + 26 H 8.925442 10.175417 10.463010 9.591405 8.244574 + 27 H 10.038877 11.193499 11.445382 10.612191 9.369633 + 28 C 5.451385 5.763644 5.325058 4.471452 4.030818 + 29 C 4.298666 4.734755 4.580273 3.959218 3.380992 + 30 C 3.773030 3.883377 3.756606 3.513677 3.338400 + 31 C 4.603525 4.307037 3.828384 3.654198 3.955819 + 32 C 5.693960 5.411573 4.683266 4.194374 4.521567 + 33 C 6.036720 6.036624 5.353918 4.560053 4.534495 + 34 H 6.107593 6.571862 6.157763 5.175275 4.548939 + 35 H 3.096286 3.273843 3.518619 3.607541 3.388415 + 36 H 4.680970 4.109114 3.660799 3.856586 4.417411 + 37 H 7.020730 6.998960 6.208511 5.316069 5.327383 + 38 S 4.203099 5.100826 5.338650 4.778526 3.762249 + 39 C 6.803464 6.274371 5.367100 4.993206 5.619760 + 40 H 6.760317 6.056143 5.192191 5.101502 5.893236 + 41 H 7.745930 7.284969 6.432003 6.027911 6.553855 + 42 H 7.029973 6.454922 5.371551 4.849988 5.577799 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144272 0.000000 + 8 H 3.390167 2.486135 0.000000 + 9 H 3.859818 4.297998 2.485413 0.000000 + 10 H 1.082875 2.470601 4.287581 4.942648 0.000000 + 11 I 3.035117 5.175248 5.988079 5.232313 3.066508 + 12 C 3.855716 5.426900 4.679203 2.686339 4.723316 + 13 O 4.215455 6.065418 5.700581 3.887881 4.877279 + 14 O 4.804511 6.091374 4.852542 2.478056 5.756418 + 15 C 3.859754 5.704019 7.130978 6.891604 3.323987 + 16 C 3.927392 5.439865 7.018278 7.087098 3.313691 + 17 C 5.289493 6.575686 8.344123 8.558994 4.538294 + 18 C 6.271447 7.431191 9.072854 9.263421 5.622830 + 19 C 5.892819 7.107593 9.088799 9.423072 4.987037 + 20 C 7.556332 8.614776 10.369799 10.643139 6.830909 + 21 H 6.201488 7.343014 8.754932 8.843778 5.712728 + 22 C 7.246120 8.336476 10.383827 10.784074 6.318485 + 23 H 5.489366 6.734980 8.773321 9.131475 4.528179 + 24 C 7.986630 9.025130 10.973543 11.343176 7.134555 + 25 H 8.364714 9.360148 11.016996 11.265573 7.701968 + 26 H 7.855611 8.892304 11.034981 11.499387 6.872676 + 27 H 9.046859 10.021740 12.010924 12.421845 8.175289 + 28 C 4.602263 6.144405 6.634590 5.938585 4.747830 + 29 C 3.599172 4.882917 5.556821 5.316346 3.741482 + 30 C 3.502809 4.389123 4.556230 4.360052 3.966915 + 31 C 4.444792 5.341771 4.878345 4.102301 5.091797 + 32 C 5.291162 6.516222 6.070599 4.866873 5.876011 + 33 C 5.335257 6.839689 6.839957 5.730298 5.704624 + 34 H 5.096869 6.755210 7.494446 6.831346 5.047012 + 35 H 3.160062 3.544385 3.815892 4.186542 3.639894 + 36 H 4.823512 5.381187 4.466650 3.706056 5.594956 + 37 H 6.239824 7.855395 7.821495 6.515682 6.575048 + 38 S 3.418762 4.464766 5.903784 6.264151 3.051471 + 39 C 6.511799 7.672262 6.818644 5.253610 7.201973 + 40 H 6.690582 7.592365 6.442207 4.912897 7.475281 + 41 H 7.412211 8.572501 7.816614 6.337554 8.024549 + 42 H 6.644295 7.983083 7.062533 5.192119 7.366157 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.385058 0.000000 + 13 O 2.807995 1.256435 0.000000 + 14 O 4.582145 1.242304 2.245185 0.000000 + 15 C 2.136823 5.367886 4.885151 6.497620 0.000000 + 16 C 3.113214 5.951294 5.707987 6.985937 1.341402 + 17 C 4.470461 7.428589 7.124128 8.454869 2.405664 + 18 C 5.494620 8.190437 7.956814 9.107114 3.547857 + 19 C 5.055156 8.253540 7.838783 9.362570 2.962383 + 20 C 6.750387 9.553761 9.269086 10.480645 4.707987 + 21 H 5.499824 7.842721 7.712629 8.652891 3.816353 + 22 C 6.401650 9.611221 9.171987 10.706592 4.288105 + 23 H 4.685301 7.955240 7.491344 9.121412 2.784396 + 24 C 7.145542 10.200917 9.821172 11.217914 5.013336 + 25 H 7.583186 10.217209 9.977545 11.070911 5.616195 + 26 H 7.024019 10.313020 9.817620 11.450191 4.981454 + 27 H 8.203548 11.277224 10.878923 12.291293 6.069415 + 28 C 3.624454 4.711825 4.758695 5.318159 3.501731 + 29 C 3.586611 4.641217 4.914076 5.298067 3.445732 + 30 C 4.263067 4.312683 4.930873 4.728967 4.601857 + 31 C 4.868553 4.045674 4.796233 4.118534 5.547010 + 32 C 4.898818 4.111780 4.624460 4.125249 5.594784 + 33 C 4.304154 4.446498 4.598256 4.762587 4.667271 + 34 H 3.633229 5.351964 5.163172 6.070872 3.040466 + 35 H 4.699328 4.698223 5.429497 5.113432 5.010098 + 36 H 5.652920 4.270403 5.224680 4.087249 6.490117 + 37 H 4.770495 4.938734 4.902645 5.195796 5.108283 + 38 S 3.821973 5.748596 5.891827 6.598610 2.886277 + 39 C 6.016912 4.548193 5.109194 4.169433 6.928595 + 40 H 6.629151 4.755271 5.530886 4.170882 7.640879 + 41 H 6.758446 5.570148 6.022612 5.215121 7.452900 + 42 H 5.814474 4.084604 4.517417 3.628753 6.959326 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499405 0.000000 + 18 C 2.525232 1.399333 0.000000 + 19 C 2.513406 1.397768 2.404258 0.000000 + 20 C 3.801897 2.423378 1.389173 2.776500 0.000000 + 21 H 2.732313 2.152925 1.084857 3.389625 2.144681 + 22 C 3.796548 2.424810 2.778180 1.391486 2.404328 + 23 H 2.706298 2.146782 3.386703 1.084488 3.860944 + 24 C 4.304976 2.806055 2.412771 2.411755 1.392849 + 25 H 4.667648 3.402328 2.144135 3.861388 1.084909 + 26 H 4.658819 3.403363 3.863033 2.146412 3.390356 + 27 H 5.389640 3.890754 3.395858 3.396071 2.153329 + 28 C 3.175924 4.181207 4.242611 5.483374 5.551005 + 29 C 2.850282 3.999059 4.222409 5.270255 5.585949 + 30 C 4.084251 5.278020 5.503414 6.499968 6.841618 + 31 C 5.205771 6.409164 6.541914 7.670244 7.865788 + 32 C 5.409525 6.545910 6.581259 7.837022 7.867721 + 33 C 4.524436 5.542178 5.530931 6.829411 6.782616 + 34 H 2.769219 3.536174 3.542464 4.804455 4.788187 + 35 H 4.407517 5.571432 5.877412 6.695471 7.180866 + 36 H 6.153725 7.376804 7.525548 8.611930 8.840512 + 37 H 5.103426 5.992212 5.898959 7.238617 7.053974 + 38 S 1.806882 2.746586 3.184267 3.895419 4.500094 + 39 C 6.853611 7.977761 7.965493 9.262607 9.211387 + 40 H 7.513010 8.684455 8.697109 9.969740 9.962436 + 41 H 7.302648 8.283803 8.098154 9.607096 9.256445 + 42 H 7.093029 8.274684 8.378669 9.489707 9.637650 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863019 0.000000 + 23 H 4.285396 2.150165 0.000000 + 24 C 3.393115 1.390447 3.394003 0.000000 + 25 H 2.462987 3.389598 4.945834 2.152149 0.000000 + 26 H 4.947872 1.084923 2.471148 2.150615 4.290159 + 27 H 4.287941 2.152070 4.291461 1.084700 2.482325 + 28 C 3.535733 6.551393 5.829059 6.584914 5.934016 + 29 C 3.598330 6.416551 5.532541 6.554435 6.054730 + 30 C 4.837550 7.667332 6.680094 7.820335 7.259124 + 31 C 5.772796 8.828222 7.862109 8.919361 8.194014 + 32 C 5.763259 8.947348 8.088721 8.965891 8.134052 + 33 C 4.746132 7.880712 7.148693 7.865269 7.059770 + 34 H 2.931347 5.788213 5.230655 5.786223 5.194415 + 35 H 5.303219 7.864820 6.806598 8.082072 7.636139 + 36 H 6.755096 9.783328 8.761272 9.890345 9.153618 + 37 H 5.128071 8.211197 7.593813 8.134709 7.266687 + 38 S 2.906513 5.028984 4.164824 5.281493 5.136191 + 39 C 7.113359 10.356570 9.506631 10.338528 9.409009 + 40 H 7.834866 11.093355 10.180675 11.095108 10.160518 + 41 H 7.177714 10.604874 9.954859 10.452275 9.335049 + 42 H 7.604814 10.621321 9.652934 10.692405 9.901069 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482271 0.000000 + 28 C 7.538101 7.588234 0.000000 + 29 C 7.377007 7.589383 1.394732 0.000000 + 30 C 8.603526 8.845332 2.405696 1.392669 0.000000 + 31 C 9.786319 9.931686 2.773997 2.412165 1.390757 + 32 C 9.927366 9.955439 2.429237 2.812745 2.426280 + 33 C 8.865146 8.838486 1.387414 2.408836 2.769633 + 34 H 6.773458 6.768171 1.084747 2.154383 3.391834 + 35 H 8.751796 9.098245 3.392676 2.153321 1.084939 + 36 H 10.726739 10.899679 3.859653 3.389873 2.140865 + 37 H 9.185463 9.060484 2.137994 3.387853 3.855669 + 38 S 5.943641 6.322502 2.794849 1.781213 2.724838 + 39 C 11.336904 11.305434 3.805297 4.317083 3.811100 + 40 H 12.071243 12.072395 4.584016 4.827651 4.023739 + 41 H 11.616949 11.365165 4.140110 4.827823 4.475956 + 42 H 11.559465 11.673516 4.162869 4.801629 4.416733 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393720 0.000000 + 33 C 2.391673 1.397815 0.000000 + 34 H 3.858707 3.407272 2.145174 0.000000 + 35 H 2.145743 3.402668 3.854271 4.294223 0.000000 + 36 H 1.085730 2.148697 3.380600 4.944380 2.456122 + 37 H 3.379212 2.150943 1.086091 2.456574 4.940267 + 38 S 4.031051 4.592121 4.074627 2.958914 2.842625 + 39 C 2.529192 1.504598 2.521664 4.666295 4.673357 + 40 H 2.635220 2.155837 3.427903 5.536348 4.693660 + 41 H 3.278825 2.155590 2.813849 4.874676 5.379720 + 42 H 3.221637 2.151844 2.860488 4.915824 5.292147 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283438 0.000000 + 38 S 4.864770 4.932440 0.000000 + 39 C 2.737254 2.720352 6.096647 0.000000 + 40 H 2.386258 3.777967 6.565902 1.092214 0.000000 + 41 H 3.540754 2.724347 6.578288 1.093886 1.771514 + 42 H 3.452798 2.824030 6.563326 1.094493 1.768235 + 41 42 + 41 H 0.000000 + 42 H 1.763143 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.777245 -1.477536 2.965915 + 2 6 0 -3.101862 -1.065506 2.869128 + 3 6 0 -3.657451 -0.802371 1.623429 + 4 6 0 -2.912442 -0.935985 0.451165 + 5 6 0 -1.579047 -1.314701 0.583683 + 6 6 0 -1.006712 -1.603583 1.815717 + 7 1 0 -1.337641 -1.699626 3.932120 + 8 1 0 -3.705260 -0.959985 3.764269 + 9 1 0 -4.691683 -0.490674 1.531782 + 10 1 0 0.027267 -1.917895 1.884376 + 11 53 0 -0.296678 -1.472456 -1.132264 + 12 6 0 -3.588773 -0.717425 -0.907191 + 13 8 0 -2.991337 -1.233097 -1.884832 + 14 8 0 -4.658376 -0.085570 -0.912710 + 15 6 0 1.768830 -1.033482 -0.805171 + 16 6 0 2.248747 -0.197536 0.127692 + 17 6 0 3.733756 0.009069 0.111001 + 18 6 0 4.285587 1.294991 0.106657 + 19 6 0 4.598215 -1.088585 0.070758 + 20 6 0 5.661316 1.476150 0.040665 + 21 1 0 3.631024 2.159271 0.145150 + 22 6 0 5.976560 -0.907243 0.011477 + 23 1 0 4.182912 -2.090132 0.094027 + 24 6 0 6.513343 0.375292 -0.006120 + 25 1 0 6.069969 2.481038 0.025492 + 26 1 0 6.631158 -1.772082 -0.013265 + 27 1 0 7.587707 0.518193 -0.049678 + 28 6 0 0.188672 2.088030 -0.658930 + 29 6 0 0.110407 1.613172 0.650139 + 30 6 0 -1.031336 1.874796 1.403467 + 31 6 0 -2.081509 2.599975 0.850788 + 32 6 0 -2.028642 3.060910 -0.463442 + 33 6 0 -0.874748 2.792080 -1.205160 + 34 1 0 1.071307 1.891050 -1.257955 + 35 1 0 -1.114921 1.496857 2.417010 + 36 1 0 -2.966847 2.788527 1.450318 + 37 1 0 -0.805782 3.141760 -2.231104 + 38 16 0 1.448498 0.746304 1.444351 + 39 6 0 -3.178942 3.808939 -1.080756 + 40 1 0 -3.970880 3.989679 -0.350620 + 41 1 0 -2.853083 4.774235 -1.479009 + 42 1 0 -3.609907 3.241688 -1.911665 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2618421 0.1130942 0.1020223 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.7432570896 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.7063039348 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.7009215031 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.56D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999955 -0.009493 -0.000774 0.000466 Ang= -1.09 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38363328. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1452. + Iteration 1 A*A^-1 deviation from orthogonality is 5.13D-15 for 2649 414. + Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 1452. + Iteration 1 A^-1*A deviation from orthogonality is 6.01D-15 for 3071 2353. + Error on total polarization charges = 0.06460 + SCF Done: E(RwB97XD) = -8316.25177084 A.U. after 15 cycles + NFock= 15 Conv=0.44D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.38 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000012502 0.000012044 0.000009262 + 2 6 -0.000002964 0.000016289 -0.000000696 + 3 6 0.000005223 0.000034197 -0.000002678 + 4 6 -0.000063677 -0.000138224 -0.000072186 + 5 6 0.000026839 -0.000004204 0.000007588 + 6 6 -0.000017833 0.000051331 -0.000107499 + 7 1 -0.000004640 -0.000001480 0.000004163 + 8 1 0.000003405 0.000005108 0.000013141 + 9 1 0.000007965 0.000000351 0.000002227 + 10 1 -0.000008012 -0.000015879 -0.000012505 + 11 53 0.000059288 -0.000040097 0.000203991 + 12 6 0.000033652 0.000045129 -0.000006194 + 13 8 0.000066130 -0.000017592 -0.000035901 + 14 8 -0.000067552 0.000034235 0.000070236 + 15 6 -0.000029485 0.000021598 -0.000190905 + 16 6 0.000003822 -0.000052074 0.000061598 + 17 6 -0.000024110 0.000052381 0.000023013 + 18 6 0.000035101 0.000000464 -0.000002226 + 19 6 -0.000008882 0.000009171 -0.000015745 + 20 6 0.000002504 0.000008486 -0.000006127 + 21 1 0.000009142 -0.000011411 -0.000003815 + 22 6 0.000003207 -0.000009112 0.000000260 + 23 1 0.000000576 0.000000250 0.000013567 + 24 6 0.000001368 0.000008770 -0.000000245 + 25 1 0.000003266 0.000009848 -0.000005271 + 26 1 0.000002557 0.000003113 -0.000009016 + 27 1 0.000002186 0.000001309 -0.000000528 + 28 6 -0.000058797 0.000073441 -0.000075184 + 29 6 -0.000046071 0.000017268 0.000112379 + 30 6 0.000172448 0.000111234 0.000068347 + 31 6 -0.000039832 0.000050824 -0.000040273 + 32 6 -0.000182536 -0.000220950 -0.000026023 + 33 6 0.000094743 0.000033471 -0.000021553 + 34 1 -0.000022512 -0.000009621 -0.000010787 + 35 1 -0.000012809 -0.000065174 -0.000022869 + 36 1 -0.000007266 -0.000044299 -0.000049431 + 37 1 -0.000024377 -0.000036951 -0.000049649 + 38 16 0.000009350 -0.000029817 0.000135345 + 39 6 -0.000103595 -0.000212943 0.000097707 + 40 1 0.000062559 0.000077548 -0.000025967 + 41 1 0.000043828 0.000139123 -0.000027459 + 42 1 0.000088290 0.000092845 -0.000002092 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000220950 RMS 0.000062212 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000493925 RMS 0.000060908 + Search for a local minimum. + Step number 46 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 42 + 43 44 45 46 + DE= 4.29D-07 DEPred=-1.03D-05 R=-4.16D-02 + Trust test=-4.16D-02 RLast= 1.75D-01 DXMaxT set to 5.00D-02 + ITU= -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 + ITU= 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 + ITU= 0 -1 1 0 1 0 + Eigenvalues --- 0.00000 0.00212 0.00558 0.00718 0.01074 + Eigenvalues --- 0.01429 0.01516 0.01714 0.01728 0.01761 + Eigenvalues --- 0.01794 0.01853 0.01887 0.01930 0.02069 + Eigenvalues --- 0.02107 0.02225 0.02322 0.02358 0.02427 + Eigenvalues --- 0.02496 0.02542 0.02597 0.02669 0.02723 + Eigenvalues --- 0.02759 0.02813 0.02870 0.02896 0.02935 + Eigenvalues --- 0.02960 0.03534 0.04149 0.05562 0.05899 + Eigenvalues --- 0.06299 0.07459 0.10545 0.10691 0.11052 + Eigenvalues --- 0.11140 0.11166 0.11360 0.11583 0.11782 + Eigenvalues --- 0.12104 0.12160 0.12182 0.12232 0.12273 + Eigenvalues --- 0.12466 0.12472 0.12698 0.13268 0.14265 + Eigenvalues --- 0.14726 0.16340 0.16585 0.17554 0.18540 + Eigenvalues --- 0.18711 0.18752 0.19263 0.19334 0.19473 + Eigenvalues --- 0.19507 0.19707 0.19956 0.20197 0.21097 + Eigenvalues --- 0.22012 0.23416 0.24456 0.26014 0.27589 + Eigenvalues --- 0.28215 0.28753 0.30316 0.32294 0.32766 + Eigenvalues --- 0.32951 0.33727 0.34275 0.34820 0.35698 + Eigenvalues --- 0.36001 0.36027 0.36092 0.36102 0.36170 + Eigenvalues --- 0.36239 0.36267 0.36285 0.36310 0.36435 + Eigenvalues --- 0.36472 0.37131 0.37815 0.39891 0.41467 + Eigenvalues --- 0.42238 0.42532 0.42611 0.42785 0.47293 + Eigenvalues --- 0.47448 0.47641 0.47783 0.48029 0.48237 + Eigenvalues --- 0.50795 0.51631 0.51719 0.54146 0.55248 + Eigenvalues --- 0.64046 0.75965 0.79113 0.95684 3.75316 + Eigenvalue 1 is 3.63D-07 Eigenvector: + D94 D95 D93 D91 D92 + 1 -0.40671 -0.40463 -0.40325 -0.38609 -0.38402 + D90 D22 D24 D73 D38 + 1 -0.38264 0.07292 0.07062 0.06833 -0.05818 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 + RFO step: Lambda=-1.24837921D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 10 + EnCoef did 6 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.13796 0.49351 0.00000 0.36854 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.03696593 RMS(Int)= 0.00069740 + Iteration 2 RMS(Cart)= 0.00079135 RMS(Int)= 0.00000826 + Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000824 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62784 0.00001 0.00002 0.00006 0.00009 2.62793 + R2 2.62704 0.00002 0.00012 -0.00018 -0.00007 2.62697 + R3 2.04940 0.00000 -0.00000 -0.00002 -0.00002 2.04938 + R4 2.62508 -0.00000 0.00006 0.00046 0.00052 2.62560 + R5 2.04972 0.00001 0.00003 -0.00000 0.00002 2.04975 + R6 2.63689 -0.00002 0.00005 -0.00079 -0.00073 2.63616 + R7 2.04858 -0.00001 -0.00002 -0.00008 -0.00010 2.04848 + R8 2.63136 0.00001 -0.00002 -0.00083 -0.00086 2.63050 + R9 2.89709 -0.00001 -0.00001 0.00028 0.00027 2.89736 + R10 2.62456 -0.00012 -0.00027 -0.00046 -0.00074 2.62382 + R11 4.05910 -0.00010 0.00025 -0.00633 -0.00608 4.05302 + R12 2.04634 -0.00000 -0.00001 0.00023 0.00022 2.04655 + R13 4.03801 -0.00002 -0.00030 0.00659 0.00630 4.04431 + R14 2.37432 0.00006 -0.00003 0.00063 0.00061 2.37493 + R15 2.34762 0.00009 0.00021 -0.00032 -0.00012 2.34750 + R16 2.53488 0.00011 0.00009 0.00179 0.00188 2.53676 + R17 2.83346 0.00004 -0.00017 0.00113 0.00097 2.83443 + R18 3.41451 0.00009 -0.00017 0.00217 0.00200 3.41651 + R19 2.64436 0.00001 -0.00003 0.00005 0.00002 2.64438 + R20 2.64140 0.00000 0.00016 0.00003 0.00019 2.64158 + R21 2.62516 0.00001 0.00006 -0.00002 0.00004 2.62520 + R22 2.05008 -0.00002 -0.00008 -0.00002 -0.00010 2.04998 + R23 2.62953 0.00000 -0.00007 0.00019 0.00012 2.62964 + R24 2.04939 -0.00000 -0.00002 -0.00008 -0.00010 2.04929 + R25 2.63210 0.00000 -0.00005 0.00024 0.00019 2.63230 + R26 2.05018 0.00001 0.00002 0.00003 0.00004 2.05022 + R27 2.62756 0.00000 0.00007 -0.00024 -0.00017 2.62740 + R28 2.05021 0.00000 0.00000 0.00006 0.00007 2.05027 + R29 2.04979 0.00000 -0.00000 0.00004 0.00004 2.04982 + R30 2.63566 0.00008 0.00027 -0.00169 -0.00142 2.63424 + R31 2.62183 -0.00007 -0.00049 0.00225 0.00176 2.62359 + R32 2.04987 -0.00001 -0.00009 -0.00030 -0.00039 2.04948 + R33 2.63176 -0.00007 -0.00038 0.00186 0.00148 2.63324 + R34 3.36601 0.00003 0.00047 0.00075 0.00122 3.36722 + R35 2.62815 0.00007 0.00044 -0.00159 -0.00115 2.62700 + R36 2.05024 0.00003 -0.00004 0.00063 0.00059 2.05083 + R37 2.63375 -0.00003 -0.00024 0.00163 0.00139 2.63514 + R38 2.05173 -0.00002 -0.00002 0.00001 -0.00001 2.05172 + R39 2.64149 0.00005 0.00031 -0.00137 -0.00106 2.64043 + R40 2.84328 -0.00003 0.00003 -0.00042 -0.00039 2.84289 + R41 2.05241 0.00001 0.00005 -0.00027 -0.00022 2.05219 + R42 2.06399 -0.00007 -0.00022 -0.00058 -0.00080 2.06318 + R43 2.06714 0.00015 0.00043 0.00125 0.00168 2.06882 + R44 2.06829 -0.00006 -0.00023 -0.00057 -0.00079 2.06750 + A1 2.09123 0.00001 -0.00001 -0.00061 -0.00064 2.09059 + A2 2.10460 -0.00001 -0.00006 0.00013 0.00007 2.10467 + A3 2.08736 0.00000 0.00007 0.00048 0.00056 2.08792 + A4 2.09384 -0.00000 0.00001 0.00058 0.00058 2.09442 + A5 2.09589 -0.00000 -0.00006 -0.00042 -0.00048 2.09541 + A6 2.09340 0.00001 0.00005 -0.00019 -0.00014 2.09326 + A7 2.11962 -0.00002 -0.00006 -0.00016 -0.00024 2.11938 + A8 2.10813 0.00001 -0.00005 0.00000 -0.00004 2.10809 + A9 2.05542 0.00001 0.00011 0.00014 0.00026 2.05569 + A10 2.04582 -0.00000 -0.00006 -0.00112 -0.00120 2.04462 + A11 2.08882 0.00002 0.00034 0.00154 0.00189 2.09071 + A12 2.14783 -0.00002 -0.00027 -0.00042 -0.00068 2.14715 + A13 2.13602 0.00004 0.00015 0.00159 0.00171 2.13773 + A14 2.11255 -0.00006 -0.00024 0.00422 0.00398 2.11653 + A15 2.03461 0.00002 0.00008 -0.00578 -0.00569 2.02892 + A16 2.07909 -0.00002 -0.00006 -0.00084 -0.00093 2.07816 + A17 2.09798 0.00002 0.00006 0.00309 0.00316 2.10114 + A18 2.10610 0.00001 0.00000 -0.00225 -0.00224 2.10386 + A19 2.02607 0.00049 0.00375 -0.00629 -0.00253 2.02354 + A20 2.00550 -0.00003 -0.00021 0.00044 0.00022 2.00572 + A21 2.04460 -0.00004 -0.00045 -0.00034 -0.00079 2.04381 + A22 2.23279 0.00007 0.00065 -0.00026 0.00039 2.23318 + A23 2.18991 0.00010 0.00035 -0.00560 -0.00525 2.18465 + A24 2.01802 -0.00017 -0.00115 -0.00143 -0.00258 2.01545 + A25 2.31018 0.00005 -0.00126 0.00666 0.00541 2.31559 + A26 1.95495 0.00012 0.00243 -0.00527 -0.00283 1.95211 + A27 2.11440 0.00010 0.00027 0.00250 0.00278 2.11718 + A28 2.09975 -0.00008 -0.00022 -0.00200 -0.00222 2.09753 + A29 2.06879 -0.00003 -0.00012 -0.00044 -0.00056 2.06824 + A30 2.10659 0.00001 0.00004 0.00012 0.00016 2.10675 + A31 2.08755 -0.00001 -0.00008 0.00007 -0.00001 2.08754 + A32 2.08900 -0.00000 0.00004 -0.00021 -0.00017 2.08883 + A33 2.10773 0.00002 0.00008 0.00052 0.00060 2.10833 + A34 2.08034 -0.00001 0.00007 -0.00085 -0.00077 2.07957 + A35 2.09509 -0.00001 -0.00015 0.00032 0.00017 2.09526 + A36 2.09939 -0.00000 0.00004 0.00005 0.00009 2.09948 + A37 2.08803 0.00000 -0.00005 0.00015 0.00010 2.08813 + A38 2.09576 -0.00000 0.00001 -0.00020 -0.00019 2.09558 + A39 2.09804 -0.00000 -0.00001 -0.00033 -0.00034 2.09770 + A40 2.08834 0.00000 0.00004 0.00011 0.00015 2.08849 + A41 2.09678 0.00000 -0.00002 0.00022 0.00020 2.09697 + A42 2.08569 -0.00000 -0.00004 0.00006 0.00002 2.08571 + A43 2.09799 0.00000 0.00004 0.00004 0.00008 2.09807 + A44 2.09948 -0.00000 -0.00000 -0.00010 -0.00010 2.09938 + A45 2.09357 0.00000 -0.00012 0.00096 0.00084 2.09441 + A46 2.09687 0.00001 0.00012 0.00021 0.00033 2.09720 + A47 2.09255 -0.00001 0.00001 -0.00114 -0.00113 2.09142 + A48 2.08259 0.00001 0.00004 -0.00158 -0.00155 2.08105 + A49 2.14366 0.00002 -0.00080 0.00582 0.00503 2.14868 + A50 2.05568 -0.00002 0.00077 -0.00404 -0.00326 2.05242 + A51 2.09676 -0.00000 0.00014 0.00096 0.00107 2.09784 + A52 2.09792 -0.00001 -0.00034 -0.00010 -0.00047 2.09745 + A53 2.08830 0.00001 0.00020 -0.00112 -0.00095 2.08734 + A54 2.11593 -0.00001 -0.00023 0.00049 0.00027 2.11620 + A55 2.07928 -0.00000 -0.00007 -0.00026 -0.00034 2.07894 + A56 2.08770 0.00001 0.00030 -0.00036 -0.00006 2.08764 + A57 2.05790 0.00000 0.00002 -0.00106 -0.00105 2.05685 + A58 2.12035 0.00014 0.00178 -0.00381 -0.00206 2.11830 + A59 2.10484 -0.00014 -0.00178 0.00500 0.00320 2.10804 + A60 2.11930 -0.00000 0.00016 0.00029 0.00046 2.11975 + A61 2.07900 0.00000 0.00018 -0.00158 -0.00140 2.07760 + A62 2.08488 -0.00000 -0.00035 0.00129 0.00095 2.08583 + A63 1.83591 -0.00022 -0.00357 0.00509 0.00152 1.83743 + A64 1.94157 0.00006 0.00067 0.00367 0.00435 1.94592 + A65 1.93944 -0.00006 -0.00074 -0.00092 -0.00166 1.93777 + A66 1.93355 0.00000 0.00035 -0.00383 -0.00348 1.93007 + A67 1.88951 -0.00002 -0.00052 -0.00201 -0.00252 1.88699 + A68 1.88363 0.00006 0.00148 0.00103 0.00251 1.88615 + A69 1.87366 -0.00004 -0.00127 0.00208 0.00081 1.87447 + D1 0.01836 0.00001 0.00068 0.00642 0.00710 0.02546 + D2 -3.13521 0.00001 0.00054 0.00339 0.00394 -3.13127 + D3 -3.12591 0.00000 0.00044 0.00547 0.00590 -3.12001 + D4 0.00371 0.00001 0.00030 0.00244 0.00274 0.00645 + D5 -0.00098 -0.00000 -0.00060 0.00182 0.00122 0.00024 + D6 3.13481 -0.00000 -0.00093 0.00016 -0.00079 3.13402 + D7 -3.13992 0.00000 -0.00036 0.00277 0.00240 -3.13751 + D8 -0.00413 0.00000 -0.00069 0.00111 0.00040 -0.00373 + D9 -0.00496 -0.00000 0.00009 -0.00362 -0.00352 -0.00848 + D10 3.13011 0.00001 -0.00009 -0.00590 -0.00599 3.12412 + D11 -3.13460 -0.00001 0.00023 -0.00060 -0.00036 -3.13496 + D12 0.00047 0.00001 0.00005 -0.00288 -0.00283 -0.00236 + D13 -0.02503 -0.00001 -0.00091 -0.00724 -0.00815 -0.03318 + D14 3.07732 0.00005 -0.00056 -0.00745 -0.00801 3.06931 + D15 3.12289 -0.00002 -0.00073 -0.00502 -0.00575 3.11715 + D16 -0.05794 0.00004 -0.00038 -0.00524 -0.00562 -0.06355 + D17 0.04330 0.00002 0.00101 0.01593 0.01694 0.06025 + D18 -3.09396 0.00003 0.00322 0.00542 0.00862 -3.08533 + D19 -3.05761 -0.00004 0.00063 0.01610 0.01675 -3.04087 + D20 0.08831 -0.00003 0.00284 0.00560 0.00843 0.09674 + D21 -2.78465 -0.00004 0.00324 -0.01746 -0.01422 -2.79887 + D22 0.33312 -0.00001 0.00298 -0.02381 -0.02083 0.31229 + D23 0.31531 0.00002 0.00361 -0.01770 -0.01408 0.30122 + D24 -2.85011 0.00005 0.00336 -0.02405 -0.02070 -2.87081 + D25 -0.03087 -0.00001 -0.00027 -0.01342 -0.01369 -0.04456 + D26 3.11655 -0.00001 0.00007 -0.01177 -0.01170 3.10485 + D27 3.10657 -0.00002 -0.00239 -0.00333 -0.00574 3.10083 + D28 -0.02919 -0.00002 -0.00205 -0.00168 -0.00375 -0.03294 + D29 2.59545 -0.00012 -0.00440 0.01622 0.01182 2.60726 + D30 -0.54205 -0.00010 -0.00232 0.00629 0.00397 -0.53808 + D31 -0.49712 0.00003 0.00036 -0.00277 -0.00240 -0.49952 + D32 -3.08170 0.00019 0.00294 -0.01138 -0.00843 -3.09013 + D33 0.06958 0.00011 -0.00147 -0.00679 -0.00826 0.06132 + D34 2.25531 -0.00004 -0.00118 -0.01127 -0.01245 2.24286 + D35 -0.86254 -0.00001 0.00197 -0.01447 -0.01249 -0.87503 + D36 -0.89401 0.00002 0.00233 -0.01486 -0.01253 -0.90654 + D37 2.27133 0.00005 0.00549 -0.01806 -0.01258 2.25876 + D38 -0.88402 0.00018 -0.00327 0.02924 0.02598 -0.85805 + D39 2.26699 0.00011 -0.00755 0.03369 0.02614 2.29313 + D40 -3.09929 0.00004 0.00361 -0.00154 0.00207 -3.09722 + D41 0.03146 0.00003 0.00310 -0.00303 0.00007 0.03153 + D42 0.01896 0.00000 0.00051 0.00158 0.00209 0.02105 + D43 -3.13347 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10.396608 9.520395 10.393214 9.481057 + 40 H 7.869283 11.123409 10.199597 11.130588 10.201739 + 41 H 7.217274 10.625567 9.945542 10.490702 9.395766 + 42 H 7.694439 10.693310 9.688838 10.783733 10.013312 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482302 0.000000 + 28 C 7.572164 7.644298 0.000000 + 29 C 7.385498 7.614951 1.393980 0.000000 + 30 C 8.601348 8.863512 2.404631 1.393452 0.000000 + 31 C 9.794558 9.963623 2.773532 2.413061 1.390149 + 32 C 9.955572 10.009361 2.429868 2.814564 2.426578 + 33 C 8.906046 8.905632 1.388343 2.409572 2.768794 + 34 H 6.822567 6.838437 1.084540 2.153737 3.391123 + 35 H 8.732221 9.101880 3.391654 2.153998 1.085250 + 36 H 10.727052 10.925460 3.859139 3.390515 2.140107 + 37 H 9.239086 9.144048 2.137868 3.387595 3.854661 + 38 S 5.936384 6.322971 2.798545 1.781857 2.723419 + 39 C 11.373586 11.366149 3.807342 4.318922 3.810214 + 40 H 12.100112 12.110335 4.584929 4.831185 4.027623 + 41 H 11.634107 11.411395 4.119903 4.821279 4.484052 + 42 H 11.627296 11.773231 4.186598 4.809527 4.402819 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394458 0.000000 + 33 C 2.391067 1.397254 0.000000 + 34 H 3.858024 3.407046 2.145148 0.000000 + 35 H 2.144873 3.402637 3.853269 4.293737 0.000000 + 36 H 1.085726 2.149318 3.380032 4.943644 2.454540 + 37 H 3.379162 2.150924 1.085975 2.454945 4.938975 + 38 S 4.030070 4.594256 4.078302 2.965374 2.839823 + 39 C 2.528190 1.504390 2.523291 4.667914 4.671579 + 40 H 2.640530 2.158415 3.427898 5.535706 4.698756 + 41 H 3.295521 2.154896 2.789524 4.845367 5.396374 + 42 H 3.198360 2.148852 2.887142 4.948590 5.266260 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283707 0.000000 + 38 S 4.862401 4.935960 0.000000 + 39 C 2.735403 2.724303 6.098496 0.000000 + 40 H 2.394839 3.778106 6.567353 1.091789 0.000000 + 41 H 3.573364 2.686912 6.571444 1.094775 1.770273 + 42 H 3.409939 2.869387 6.573607 1.094074 1.769167 + 41 42 + 41 H 0.000000 + 42 H 1.764045 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.728912 -1.431081 2.981179 + 2 6 0 -3.054934 -1.021294 2.893905 + 3 6 0 -3.628201 -0.783427 1.650830 + 4 6 0 -2.898402 -0.936591 0.471871 + 5 6 0 -1.559987 -1.298454 0.595847 + 6 6 0 -0.972140 -1.571982 1.823634 + 7 1 0 -1.277759 -1.638654 3.945274 + 8 1 0 -3.646707 -0.900630 3.794890 + 9 1 0 -4.665275 -0.479199 1.567191 + 10 1 0 0.063431 -1.883746 1.880733 + 11 53 0 -0.289350 -1.470171 -1.123461 + 12 6 0 -3.593334 -0.756876 -0.882945 + 13 8 0 -2.994257 -1.275722 -1.858313 + 14 8 0 -4.680497 -0.155851 -0.886025 + 15 6 0 1.779688 -1.024026 -0.806764 + 16 6 0 2.254892 -0.175156 0.118236 + 17 6 0 3.741010 0.027410 0.105180 + 18 6 0 4.299747 1.309892 0.070336 + 19 6 0 4.600476 -1.075003 0.099243 + 20 6 0 5.676681 1.482294 0.005625 + 21 1 0 3.649630 2.178230 0.082042 + 22 6 0 5.980105 -0.902561 0.041859 + 23 1 0 4.179539 -2.073237 0.147647 + 24 6 0 6.523375 0.376293 -0.007978 + 25 1 0 6.090659 2.484316 -0.035024 + 26 1 0 6.630294 -1.771116 0.043474 + 27 1 0 7.598647 0.512570 -0.050832 + 28 6 0 0.140580 2.058784 -0.700257 + 29 6 0 0.094687 1.619581 0.621928 + 30 6 0 -1.039300 1.883163 1.387634 + 31 6 0 -2.106616 2.584147 0.838113 + 32 6 0 -2.082854 3.015564 -0.487718 + 33 6 0 -0.941669 2.737157 -1.244358 + 34 1 0 1.013163 1.856386 -1.311698 + 35 1 0 -1.108140 1.513463 2.405647 + 36 1 0 -2.984922 2.772533 1.447942 + 37 1 0 -0.896550 3.056099 -2.281460 + 38 16 0 1.455518 0.791454 1.420277 + 39 6 0 -3.245199 3.755657 -1.091379 + 40 1 0 -3.991522 4.012054 -0.336881 + 41 1 0 -2.914279 4.682210 -1.571508 + 42 1 0 -3.733069 3.146164 -1.857864 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2642867 0.1128065 0.1021077 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3367.1233233830 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3367.0861684138 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3367.0807846802 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.07D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.50D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999972 0.006532 -0.001911 -0.002979 Ang= 0.85 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38406252. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1742. + Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 2433 1241. + Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1742. + Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3312 2743. + Error on total polarization charges = 0.06458 + SCF Done: E(RwB97XD) = -8316.25166349 A.U. after 15 cycles + NFock= 15 Conv=0.51D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.38 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000028662 0.000003004 0.000006583 + 2 6 -0.000107671 -0.000113550 -0.000068486 + 3 6 -0.000054104 -0.000318339 0.000136658 + 4 6 0.000132926 0.000534454 -0.000138833 + 5 6 0.000286342 -0.001015863 -0.000387881 + 6 6 -0.000178814 0.000209936 0.000394482 + 7 1 -0.000004139 0.000001251 0.000016519 + 8 1 -0.000017511 0.000004743 -0.000000189 + 9 1 -0.000038710 -0.000013026 -0.000050948 + 10 1 -0.000020520 -0.000045650 0.000387177 + 11 53 0.000188979 -0.000019395 -0.001087195 + 12 6 -0.000118895 -0.000632622 -0.000169389 + 13 8 0.000066270 0.000303400 0.000416300 + 14 8 -0.000037899 0.000406862 -0.000011585 + 15 6 -0.000256423 0.000100429 0.000931686 + 16 6 -0.000002423 0.000053469 -0.000249320 + 17 6 0.000137612 -0.000185138 -0.000037047 + 18 6 -0.000218243 0.000069103 -0.000071450 + 19 6 -0.000050520 -0.000005849 -0.000030840 + 20 6 0.000056193 -0.000053988 0.000006743 + 21 1 -0.000070514 0.000000908 0.000057384 + 22 6 -0.000061410 -0.000031028 0.000011893 + 23 1 0.000031595 -0.000036284 -0.000048930 + 24 6 -0.000026948 0.000059042 0.000054765 + 25 1 -0.000023075 -0.000010615 0.000015249 + 26 1 -0.000022302 0.000028602 -0.000007765 + 27 1 -0.000014510 0.000016600 0.000007057 + 28 6 -0.000040400 0.000693776 -0.000062054 + 29 6 -0.000647221 -0.000491192 0.000780350 + 30 6 0.000113146 -0.000700616 -0.000348394 + 31 6 -0.000201558 -0.000128824 -0.000470077 + 32 6 0.000428559 0.000328788 0.001881380 + 33 6 0.000309610 -0.000363790 -0.000302041 + 34 1 0.000105696 0.000015669 -0.000069071 + 35 1 0.000353745 0.000706225 0.000323179 + 36 1 0.000087222 0.000185636 0.000117741 + 37 1 0.000034219 0.000264459 0.000124579 + 38 16 -0.000053178 0.000411917 -0.000909002 + 39 6 0.000485822 0.000525787 -0.000806987 + 40 1 0.000004489 -0.000488062 0.000079693 + 41 1 -0.000082491 -0.000567048 -0.000201154 + 42 1 -0.000501610 0.000296820 -0.000220782 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001881380 RMS 0.000359086 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004646035 RMS 0.000549180 + Search for a local minimum. + Step number 47 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + DE= 1.07D-04 DEPred=-4.53D-06 R=-2.37D+01 + Trust test=-2.37D+01 RLast= 1.88D-01 DXMaxT set to 5.00D-02 + ITU= -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 + ITU= -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 + ITU= 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00000 0.00212 0.00520 0.00726 0.01355 + Eigenvalues --- 0.01506 0.01551 0.01713 0.01733 0.01761 + Eigenvalues --- 0.01799 0.01810 0.01858 0.01932 0.02077 + Eigenvalues --- 0.02116 0.02241 0.02347 0.02398 0.02419 + Eigenvalues --- 0.02502 0.02545 0.02606 0.02663 0.02723 + Eigenvalues --- 0.02771 0.02823 0.02861 0.02896 0.02926 + Eigenvalues --- 0.02959 0.03080 0.03966 0.05595 0.05905 + Eigenvalues --- 0.06602 0.07704 0.10543 0.10694 0.11085 + Eigenvalues --- 0.11149 0.11172 0.11350 0.11589 0.11795 + Eigenvalues --- 0.12125 0.12187 0.12224 0.12234 0.12410 + Eigenvalues --- 0.12475 0.12539 0.12899 0.13412 0.14553 + Eigenvalues --- 0.14662 0.16092 0.16890 0.17760 0.18176 + Eigenvalues --- 0.18707 0.18742 0.19234 0.19320 0.19459 + Eigenvalues --- 0.19472 0.19581 0.19781 0.20176 0.20900 + Eigenvalues --- 0.21802 0.22933 0.24444 0.26043 0.27528 + Eigenvalues --- 0.28211 0.28815 0.29897 0.31798 0.32445 + Eigenvalues --- 0.32850 0.33723 0.34168 0.34712 0.35514 + Eigenvalues --- 0.36001 0.36024 0.36091 0.36103 0.36167 + Eigenvalues --- 0.36240 0.36265 0.36284 0.36311 0.36438 + Eigenvalues --- 0.36474 0.37133 0.37539 0.39706 0.40674 + Eigenvalues --- 0.42244 0.42530 0.42580 0.42768 0.46531 + Eigenvalues --- 0.47300 0.47527 0.47751 0.47987 0.48033 + Eigenvalues --- 0.48589 0.51624 0.51648 0.52176 0.54843 + Eigenvalues --- 0.57171 0.66125 0.78830 0.93229 3.73760 + Eigenvalue 1 is 1.40D-06 Eigenvector: + D92 D91 D90 D95 D94 + 1 -0.39233 -0.39059 -0.37879 -0.37734 -0.37559 + D93 D77 D76 D39 D38 + 1 -0.36379 0.21189 0.19593 0.11423 0.06142 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 + RFO step: Lambda=-2.23029449D-04. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + RFO-DIIS uses 6 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 2 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.25781 0.29829 0.44390 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.03098907 RMS(Int)= 0.00065835 + Iteration 2 RMS(Cart)= 0.00071534 RMS(Int)= 0.00000162 + Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000152 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62793 -0.00002 0.00000 0.00000 0.00000 2.62793 + R2 2.62697 0.00010 0.00008 0.00000 0.00008 2.62705 + R3 2.04938 0.00001 0.00001 0.00000 0.00001 2.04939 + R4 2.62560 -0.00017 -0.00035 0.00000 -0.00035 2.62525 + R5 2.04975 0.00001 0.00000 0.00000 0.00000 2.04975 + R6 2.63616 0.00016 0.00058 0.00000 0.00058 2.63674 + R7 2.04848 0.00003 0.00005 0.00000 0.00005 2.04853 + R8 2.63050 0.00023 0.00046 0.00000 0.00046 2.63096 + R9 2.89736 -0.00010 -0.00044 0.00000 -0.00044 2.89692 + R10 2.62382 0.00051 0.00038 0.00000 0.00038 2.62420 + R11 4.05302 0.00069 0.00437 0.00000 0.00437 4.05739 + R12 2.04655 -0.00006 -0.00016 0.00000 -0.00016 2.04639 + R13 4.04431 0.00012 -0.00678 0.00000 -0.00678 4.03752 + R14 2.37493 -0.00035 -0.00046 0.00000 -0.00046 2.37446 + R15 2.34750 0.00018 0.00009 0.00000 0.00009 2.34759 + R16 2.53676 -0.00012 -0.00134 0.00000 -0.00134 2.53542 + R17 2.83443 -0.00029 -0.00072 0.00000 -0.00072 2.83371 + R18 3.41651 -0.00013 -0.00196 0.00000 -0.00196 3.41455 + R19 2.64438 -0.00010 -0.00007 0.00000 -0.00007 2.64430 + R20 2.64158 -0.00005 0.00003 0.00000 0.00003 2.64162 + R21 2.62520 -0.00005 0.00005 0.00000 0.00005 2.62525 + R22 2.04998 0.00007 0.00001 0.00000 0.00001 2.04999 + R23 2.62964 -0.00004 -0.00018 0.00000 -0.00018 2.62946 + R24 2.04929 0.00004 0.00005 0.00000 0.00005 2.04934 + R25 2.63230 -0.00005 -0.00019 0.00000 -0.00019 2.63210 + R26 2.05022 -0.00001 -0.00003 0.00000 -0.00003 2.05020 + R27 2.62740 0.00009 0.00017 0.00000 0.00017 2.62756 + R28 2.05027 -0.00003 -0.00005 0.00000 -0.00005 2.05023 + R29 2.04982 -0.00001 -0.00003 0.00000 -0.00003 2.04979 + R30 2.63424 0.00027 0.00089 0.00000 0.00089 2.63513 + R31 2.62359 -0.00060 -0.00123 0.00000 -0.00122 2.62236 + R32 2.04948 0.00013 0.00023 0.00000 0.00023 2.04971 + R33 2.63324 -0.00039 -0.00090 0.00000 -0.00090 2.63234 + R34 3.36722 -0.00038 -0.00080 0.00000 -0.00080 3.36642 + R35 2.62700 0.00013 0.00088 0.00000 0.00088 2.62788 + R36 2.05083 -0.00025 -0.00050 0.00000 -0.00050 2.05033 + R37 2.63514 -0.00016 -0.00081 0.00000 -0.00081 2.63434 + R38 2.05172 -0.00002 0.00003 0.00000 0.00003 2.05176 + R39 2.64043 0.00005 0.00067 0.00000 0.00067 2.64110 + R40 2.84289 0.00010 0.00040 0.00000 0.00040 2.84328 + R41 2.05219 0.00008 0.00018 0.00000 0.00018 2.05238 + R42 2.06318 0.00012 0.00050 0.00000 0.00050 2.06369 + R43 2.06882 -0.00056 -0.00089 0.00000 -0.00089 2.06794 + R44 2.06750 0.00034 0.00028 0.00000 0.00028 2.06778 + A1 2.09059 0.00014 0.00046 0.00000 0.00046 2.09106 + A2 2.10467 -0.00008 -0.00010 0.00000 -0.00010 2.10457 + A3 2.08792 -0.00006 -0.00036 0.00000 -0.00036 2.08756 + A4 2.09442 -0.00005 -0.00033 0.00000 -0.00032 2.09410 + A5 2.09541 0.00004 0.00026 0.00000 0.00026 2.09566 + A6 2.09326 0.00001 0.00009 0.00000 0.00009 2.09335 + A7 2.11938 0.00004 -0.00001 0.00000 -0.00001 2.11936 + A8 2.10809 0.00002 -0.00001 0.00000 -0.00001 2.10808 + A9 2.05569 -0.00006 0.00003 0.00000 0.00003 2.05572 + A10 2.04462 0.00024 0.00089 0.00000 0.00089 2.04551 + A11 2.09071 -0.00008 -0.00089 0.00000 -0.00089 2.08982 + A12 2.14715 -0.00015 -0.00003 0.00000 -0.00003 2.14712 + A13 2.13773 -0.00042 -0.00102 0.00000 -0.00102 2.13671 + A14 2.11653 -0.00102 -0.00319 0.00000 -0.00319 2.11334 + A15 2.02892 0.00145 0.00421 0.00000 0.00421 2.03313 + A16 2.07816 0.00007 0.00051 0.00000 0.00051 2.07867 + A17 2.10114 -0.00041 -0.00225 0.00000 -0.00226 2.09888 + A18 2.10386 0.00034 0.00175 0.00000 0.00175 2.10561 + A19 2.02354 0.00179 0.00382 0.00000 0.00382 2.02736 + A20 2.00572 -0.00021 -0.00028 0.00000 -0.00028 2.00545 + A21 2.04381 0.00027 0.00021 0.00000 0.00021 2.04402 + A22 2.23318 -0.00004 0.00020 0.00000 0.00020 2.23337 + A23 2.18465 0.00465 0.00525 0.00000 0.00525 2.18991 + A24 2.01545 -0.00118 0.00119 0.00000 0.00119 2.01664 + A25 2.31559 0.00260 -0.00395 0.00000 -0.00395 2.31164 + A26 1.95211 -0.00142 0.00277 0.00000 0.00277 1.95488 + A27 2.11718 -0.00056 -0.00145 0.00000 -0.00145 2.11573 + A28 2.09753 0.00036 0.00114 0.00000 0.00114 2.09867 + A29 2.06824 0.00020 0.00028 0.00000 0.00028 2.06852 + A30 2.10675 -0.00006 -0.00010 0.00000 -0.00010 2.10665 + A31 2.08754 -0.00001 -0.00001 0.00000 -0.00001 2.08753 + A32 2.08883 0.00007 0.00012 0.00000 0.00012 2.08895 + A33 2.10833 -0.00016 -0.00034 0.00000 -0.00034 2.10799 + A34 2.07957 0.00013 0.00058 0.00000 0.00058 2.08015 + A35 2.09526 0.00003 -0.00025 0.00000 -0.00025 2.09501 + A36 2.09948 -0.00003 -0.00000 0.00000 -0.00000 2.09947 + A37 2.08813 -0.00001 -0.00013 0.00000 -0.00013 2.08801 + A38 2.09558 0.00004 0.00013 0.00000 0.00013 2.09571 + A39 2.09770 0.00002 0.00023 0.00000 0.00023 2.09792 + A40 2.08849 -0.00001 -0.00012 0.00000 -0.00012 2.08837 + A41 2.09697 -0.00001 -0.00012 0.00000 -0.00012 2.09686 + A42 2.08571 0.00003 -0.00005 0.00000 -0.00005 2.08566 + A43 2.09807 -0.00003 -0.00001 0.00000 -0.00001 2.09806 + A44 2.09938 0.00000 0.00007 0.00000 0.00007 2.09945 + A45 2.09441 -0.00012 -0.00069 0.00000 -0.00069 2.09371 + A46 2.09720 0.00005 -0.00015 0.00000 -0.00015 2.09706 + A47 2.09142 0.00007 0.00083 0.00000 0.00083 2.09225 + A48 2.08105 0.00031 0.00099 0.00000 0.00099 2.08204 + A49 2.14868 -0.00074 -0.00281 0.00000 -0.00281 2.14588 + A50 2.05242 0.00040 0.00156 0.00000 0.00156 2.05398 + A51 2.09784 -0.00023 -0.00056 0.00000 -0.00056 2.09728 + A52 2.09745 0.00006 0.00011 0.00000 0.00012 2.09757 + A53 2.08734 0.00019 0.00073 0.00000 0.00074 2.08809 + A54 2.11620 -0.00009 -0.00029 0.00000 -0.00029 2.11591 + A55 2.07894 0.00007 0.00020 0.00000 0.00020 2.07914 + A56 2.08764 0.00003 0.00022 0.00000 0.00023 2.08787 + A57 2.05685 0.00021 0.00055 0.00000 0.00056 2.05741 + A58 2.11830 0.00049 0.00258 0.00000 0.00258 2.12088 + A59 2.10804 -0.00070 -0.00316 0.00000 -0.00316 2.10488 + A60 2.11975 -0.00008 0.00001 0.00000 0.00001 2.11976 + A61 2.07760 0.00011 0.00094 0.00000 0.00094 2.07854 + A62 2.08583 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11 I 0.000000 + 12 C 3.384816 0.000000 + 13 O 2.809193 1.256512 0.000000 + 14 O 4.581642 1.242291 2.245564 0.000000 + 15 C 2.136564 5.367653 4.886599 6.496947 0.000000 + 16 C 3.113209 5.952143 5.711042 6.986522 1.341688 + 17 C 4.469879 7.429441 7.126906 8.455662 2.404965 + 18 C 5.495727 8.194122 7.962846 9.110928 3.547482 + 19 C 5.051916 8.251602 7.837691 9.360753 2.960292 + 20 C 6.750143 9.556659 9.273746 10.483933 4.706494 + 21 H 5.503149 7.849121 7.722046 8.659386 3.817118 + 22 C 6.397865 9.609278 9.170503 10.704962 4.285344 + 23 H 4.680604 7.951097 7.487555 9.117357 2.782307 + 24 C 7.143168 10.201219 9.822400 11.218641 5.010873 + 25 H 7.583741 10.221606 9.983909 11.075854 5.614889 + 26 H 7.018808 10.309286 9.813700 11.446818 4.978193 + 27 H 8.200717 11.277304 10.879648 12.291919 6.066628 + 28 C 3.603055 4.685214 4.738155 5.292293 3.492547 + 29 C 3.584035 4.638507 4.916487 5.295444 3.445297 + 30 C 4.275740 4.329912 4.952682 4.745537 4.609352 + 31 C 4.881349 4.062279 4.819937 4.134664 5.555369 + 32 C 4.900766 4.105109 4.629689 4.115660 5.599369 + 33 C 4.288374 4.416691 4.578432 4.731079 4.663290 + 34 H 3.596829 5.314201 5.127935 6.034746 3.020151 + 35 H 4.718447 4.727946 5.460543 5.143200 5.019838 + 36 H 5.672724 4.302514 5.261138 4.121820 6.501444 + 37 H 4.744834 4.894131 4.866539 5.148505 5.099576 + 38 S 3.824098 5.753084 5.898574 6.603048 2.887453 + 39 C 6.027257 4.551742 5.126443 4.168782 6.938081 + 40 H 6.643820 4.769844 5.556743 4.184313 7.652105 + 41 H 6.763921 5.571311 6.036859 5.213533 7.456527 + 42 H 5.832150 4.090046 4.539498 3.625750 6.976331 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499533 0.000000 + 18 C 2.526268 1.399306 0.000000 + 19 C 2.512838 1.397884 2.404140 0.000000 + 20 C 3.802657 2.423438 1.389221 2.776303 0.000000 + 21 H 2.733913 2.152849 1.084807 3.389518 2.144652 + 22 C 3.796288 2.425065 2.778258 1.391452 2.404302 + 23 H 2.705050 2.146750 3.386525 1.084463 3.860719 + 24 C 4.305250 2.806262 2.412868 2.411645 1.392848 + 25 H 4.668639 3.402364 2.144168 3.861198 1.084917 + 26 H 4.658260 3.403599 3.863123 2.146412 3.390379 + 27 H 5.389910 3.890966 3.395972 3.395973 2.153372 + 28 C 3.175166 4.190147 4.262932 5.488936 5.573509 + 29 C 2.850988 4.002981 4.231782 5.272243 5.596157 + 30 C 4.087719 5.280588 5.507914 6.501503 6.846300 + 31 C 5.210297 6.413954 6.549433 7.673934 7.873909 + 32 C 5.413994 6.554194 6.595278 7.843734 7.883648 + 33 C 4.526281 5.552313 5.551183 6.836880 6.805965 + 34 H 2.765267 3.548105 3.571467 4.811559 4.819794 + 35 H 4.410711 5.571032 5.876839 6.694380 7.179682 + 36 H 6.158845 7.380413 7.530217 8.614804 8.845161 + 37 H 5.104008 6.003970 5.923662 7.247361 7.083448 + 38 S 1.806902 2.746644 3.186414 3.894996 4.502777 + 39 C 6.860392 7.987169 7.978535 9.271517 9.226155 + 40 H 7.520362 8.693169 8.708690 9.977882 9.975265 + 41 H 7.303190 8.287051 8.104676 9.610530 9.265152 + 42 H 7.106800 8.290908 8.397389 9.505881 9.657714 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863047 0.000000 + 23 H 4.285241 2.150067 0.000000 + 24 C 3.393125 1.390445 3.393864 0.000000 + 25 H 2.462942 3.389565 4.945617 2.152121 0.000000 + 26 H 4.947913 1.084934 2.471066 2.150673 4.290183 + 27 H 4.287964 2.152051 4.291334 1.084705 2.482341 + 28 C 3.562113 6.562010 5.827964 6.602622 5.961237 + 29 C 3.610807 6.420938 5.531062 6.562285 6.067157 + 30 C 4.843507 7.669595 6.680170 7.823981 7.264755 + 31 C 5.781934 8.833100 7.863849 8.926187 8.203521 + 32 C 5.779857 8.956942 8.091685 8.979499 8.152929 + 33 C 4.771035 7.893111 7.149981 7.884482 7.088089 + 34 H 2.969089 5.802585 5.228474 5.810688 5.232279 + 35 H 5.303513 7.863240 6.805408 8.080499 7.635024 + 36 H 6.760762 9.786464 8.763248 9.894285 9.158837 + 37 H 5.158067 8.226537 7.594776 8.159029 7.302984 + 38 S 2.909562 5.029743 4.162969 5.283549 5.139622 + 39 C 7.127482 10.367656 9.513102 10.352190 9.425663 + 40 H 7.847487 11.103118 10.186816 11.106952 10.174880 + 41 H 7.184717 10.610624 9.956307 10.460339 9.345636 + 42 H 7.623822 10.639215 9.667240 10.712009 9.922137 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482324 0.000000 + 28 C 7.546386 7.607565 0.000000 + 29 C 7.380158 7.597966 1.394449 0.000000 + 30 C 8.605145 8.849207 2.405325 1.392975 0.000000 + 31 C 9.790401 9.938960 2.774037 2.412661 1.390613 + 32 C 9.935674 9.970254 2.429620 2.813509 2.426412 + 33 C 8.875448 8.859643 1.387695 2.408935 2.769111 + 34 H 6.784527 6.794672 1.084659 2.154170 3.391608 + 35 H 8.749921 9.096436 3.392236 2.153422 1.084986 + 36 H 10.729362 10.903673 3.859696 3.390255 2.140660 + 37 H 9.198236 9.087627 2.137947 3.387676 3.855116 + 38 S 5.944053 6.324912 2.796467 1.781432 2.723913 + 39 C 11.347315 11.320096 3.805669 4.317986 3.811553 + 40 H 12.080371 12.084989 4.585299 4.829630 4.025380 + 41 H 11.622386 11.374428 4.139415 4.823626 4.469794 + 42 H 11.576932 11.693849 4.162497 4.806703 4.423811 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394032 0.000000 + 33 C 2.391407 1.397609 0.000000 + 34 H 3.858655 3.407319 2.145170 0.000000 + 35 H 2.145524 3.402768 3.853721 4.293981 0.000000 + 36 H 1.085744 2.149089 3.380455 4.944332 2.455690 + 37 H 3.379064 2.150737 1.086070 2.456081 4.939666 + 38 S 4.030479 4.592860 4.075961 2.961873 2.840665 + 39 C 2.529833 1.504599 2.521515 4.666204 4.673925 + 40 H 2.637042 2.156788 3.428534 5.537160 4.695426 + 41 H 3.273924 2.155008 2.816256 4.874752 5.372783 + 42 H 3.228087 2.151530 2.855772 4.913285 5.300797 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283505 0.000000 + 38 S 4.863512 4.933951 0.000000 + 39 C 2.738336 2.720125 6.097409 0.000000 + 40 H 2.388620 3.778376 6.567236 1.092056 0.000000 + 41 H 3.535507 2.732414 6.572402 1.094304 1.770739 + 42 H 3.461468 2.812747 6.570313 1.094221 1.769227 + 41 42 + 41 H 0.000000 + 42 H 1.762838 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.775415 -1.437086 2.979392 + 2 6 0 -3.098946 -1.023014 2.875992 + 3 6 0 -3.654126 -0.778024 1.626313 + 4 6 0 -2.909214 -0.931264 0.456488 + 5 6 0 -1.575868 -1.306960 0.595714 + 6 6 0 -1.004515 -1.580554 1.831473 + 7 1 0 -1.337016 -1.646791 3.948900 + 8 1 0 -3.702196 -0.902711 3.769383 + 9 1 0 -4.688041 -0.466805 1.529884 + 10 1 0 0.028879 -1.896004 1.904077 + 11 53 0 -0.290398 -1.486769 -1.114602 + 12 6 0 -3.584646 -0.737512 -0.905970 + 13 8 0 -2.986457 -1.270888 -1.873700 + 14 8 0 -4.655376 -0.107793 -0.922661 + 15 6 0 1.773449 -1.037182 -0.793178 + 16 6 0 2.250883 -0.188905 0.130191 + 17 6 0 3.735876 0.018562 0.111333 + 18 6 0 4.288466 1.303944 0.089119 + 19 6 0 4.600021 -1.079920 0.085454 + 20 6 0 5.664243 1.483445 0.018759 + 21 1 0 3.634467 2.169015 0.116384 + 22 6 0 5.978355 -0.900248 0.021797 + 23 1 0 4.184265 -2.080805 0.123366 + 24 6 0 6.515712 0.381657 -0.014284 + 25 1 0 6.073369 2.487826 -0.010887 + 26 1 0 6.632443 -1.765731 0.007947 + 27 1 0 7.590082 0.523382 -0.061475 + 28 6 0 0.166095 2.061737 -0.688313 + 29 6 0 0.103430 1.617922 0.632138 + 30 6 0 -1.030148 1.897290 1.391963 + 31 6 0 -2.085386 2.612161 0.835875 + 32 6 0 -2.046426 3.045546 -0.488506 + 33 6 0 -0.902616 2.755898 -1.237581 + 34 1 0 1.040991 1.849789 -1.293392 + 35 1 0 -1.104102 1.538940 2.413389 + 36 1 0 -2.963722 2.814511 1.441202 + 37 1 0 -0.845295 3.081100 -2.272234 + 38 16 0 1.449645 0.771009 1.434598 + 39 6 0 -3.197043 3.793304 -1.105562 + 40 1 0 -3.984132 3.985641 -0.373384 + 41 1 0 -2.867999 4.754038 -1.513266 + 42 1 0 -3.633629 3.221886 -1.930301 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2622166 0.1130735 0.1019840 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3364.3043387995 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3364.2673779607 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3364.2619808922 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.57D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999996 -0.000609 0.001768 0.001974 Ang= -0.31 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38535168. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1727. + Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1516 1504. + Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3582. + Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1840 55. + Error on total polarization charges = 0.06455 + SCF Done: E(RwB97XD) = -8316.25177113 A.U. after 15 cycles + NFock= 15 Conv=0.36D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.39 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000001891 0.000029784 0.000020097 + 2 6 -0.000021719 -0.000031305 -0.000023752 + 3 6 0.000008602 -0.000079658 0.000006129 + 4 6 -0.000006498 0.000035081 -0.000070125 + 5 6 0.000187788 -0.000193408 -0.000110391 + 6 6 -0.000052344 0.000115517 0.000126951 + 7 1 -0.000005625 0.000003136 0.000011925 + 8 1 -0.000004521 0.000013691 0.000007303 + 9 1 -0.000016806 0.000011786 -0.000018258 + 10 1 0.000015959 0.000000499 0.000122153 + 11 53 0.000056901 -0.000108518 -0.000244858 + 12 6 -0.000073864 -0.000168827 0.000027981 + 13 8 -0.000015259 0.000149912 0.000114881 + 14 8 -0.000049381 0.000174273 -0.000042516 + 15 6 -0.000042583 0.000059383 0.000219186 + 16 6 0.000067953 -0.000060933 -0.000082397 + 17 6 0.000067161 -0.000038166 -0.000053906 + 18 6 -0.000050352 0.000007624 -0.000012879 + 19 6 -0.000021084 0.000005068 0.000005029 + 20 6 0.000012796 -0.000008527 0.000012607 + 21 1 -0.000029230 0.000013688 0.000015937 + 22 6 -0.000007342 -0.000007800 0.000014444 + 23 1 -0.000002227 -0.000002735 -0.000013823 + 24 6 -0.000007689 0.000021780 0.000019373 + 25 1 -0.000004097 0.000002657 0.000002450 + 26 1 -0.000003555 0.000008992 -0.000000605 + 27 1 -0.000002698 0.000010317 0.000000064 + 28 6 -0.000067851 0.000309457 -0.000041581 + 29 6 -0.000193053 -0.000098394 0.000375135 + 30 6 0.000174526 -0.000143441 -0.000077435 + 31 6 -0.000098470 0.000038985 -0.000203047 + 32 6 0.000021436 -0.000063613 0.000492918 + 33 6 0.000158763 -0.000062672 -0.000103262 + 34 1 0.000014404 0.000002461 -0.000035234 + 35 1 0.000035914 0.000081268 0.000082805 + 36 1 0.000020816 0.000025717 -0.000015896 + 37 1 0.000005786 0.000039556 -0.000006005 + 38 16 -0.000096958 0.000027431 -0.000278457 + 39 6 0.000104515 0.000031290 -0.000112100 + 40 1 0.000012071 -0.000130633 -0.000025203 + 41 1 0.000032870 -0.000084138 -0.000040988 + 42 1 -0.000126944 0.000063412 -0.000064651 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000492918 RMS 0.000100928 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000558575 RMS 0.000102674 + Search for a local minimum. + Step number 48 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 18 19 20 21 22 + 23 24 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 + DE= -1.08D-04 DEPred=-1.08D-04 R= 9.99D-01 + TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 8.4090D-02 6.2158D-01 + Trust test= 9.99D-01 RLast= 2.07D-01 DXMaxT set to 8.41D-02 + ITU= 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 + ITU= -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 + ITU= -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00000 0.00338 0.00568 0.00796 0.01081 + Eigenvalues --- 0.01444 0.01519 0.01698 0.01742 0.01763 + Eigenvalues --- 0.01796 0.01828 0.01856 0.01885 0.02068 + Eigenvalues --- 0.02121 0.02239 0.02329 0.02397 0.02420 + Eigenvalues --- 0.02495 0.02546 0.02558 0.02666 0.02715 + Eigenvalues --- 0.02777 0.02832 0.02860 0.02900 0.02919 + Eigenvalues --- 0.02958 0.03083 0.04026 0.05550 0.05790 + Eigenvalues --- 0.06424 0.07933 0.10544 0.10694 0.11104 + Eigenvalues --- 0.11154 0.11169 0.11356 0.11590 0.11803 + Eigenvalues --- 0.12108 0.12198 0.12204 0.12233 0.12424 + Eigenvalues --- 0.12478 0.12608 0.12840 0.13449 0.14553 + Eigenvalues --- 0.14616 0.15280 0.17093 0.17637 0.18237 + Eigenvalues --- 0.18717 0.18739 0.19220 0.19299 0.19469 + Eigenvalues --- 0.19491 0.19598 0.19860 0.20234 0.20651 + Eigenvalues --- 0.21707 0.22248 0.24407 0.25978 0.26126 + Eigenvalues --- 0.28010 0.28750 0.29630 0.30831 0.32430 + Eigenvalues --- 0.32827 0.33508 0.33960 0.34586 0.35032 + Eigenvalues --- 0.35931 0.36023 0.36087 0.36109 0.36168 + Eigenvalues --- 0.36244 0.36260 0.36289 0.36309 0.36407 + Eigenvalues --- 0.36479 0.36516 0.37213 0.39235 0.40197 + Eigenvalues --- 0.42252 0.42397 0.42553 0.42712 0.43480 + Eigenvalues --- 0.47334 0.47448 0.47714 0.47812 0.48021 + Eigenvalues --- 0.48224 0.51455 0.51678 0.51825 0.54726 + Eigenvalues --- 0.56964 0.66474 0.79418 0.88801 3.50673 + Eigenvalue 1 is 4.92D-06 Eigenvector: + D91 D94 D92 D95 D90 + 1 -0.40107 -0.40100 -0.40086 -0.40079 -0.39595 + D93 D76 D77 D39 D38 + 1 -0.39588 0.09395 0.09089 0.08666 0.05553 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 + RFO step: Lambda=-2.08244121D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + RFO-DIIS uses 6 points instead of 10 + DidBck=T Rises=F RFO-DIIS coefs: -0.11949 -0.05444 -0.23717 0.31526 1.57579 + RFO-DIIS coefs: -0.47995 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00918757 RMS(Int)= 0.00011010 + Iteration 2 RMS(Cart)= 0.00011541 RMS(Int)= 0.00000159 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000159 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62793 -0.00002 -0.00002 0.00001 -0.00002 2.62791 + R2 2.62705 0.00004 0.00003 -0.00001 0.00002 2.62707 + R3 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 + R4 2.62525 -0.00006 -0.00011 0.00000 -0.00010 2.62515 + R5 2.04975 0.00001 -0.00001 -0.00000 -0.00002 2.04973 + R6 2.63674 0.00000 0.00008 0.00000 0.00009 2.63682 + R7 2.04853 0.00002 0.00003 0.00001 0.00004 2.04858 + R8 2.63096 0.00023 0.00018 0.00006 0.00024 2.63120 + R9 2.89692 0.00006 -0.00014 0.00010 -0.00004 2.89688 + R10 2.62420 0.00015 0.00011 0.00006 0.00017 2.62437 + R11 4.05739 0.00015 0.00076 0.00034 0.00110 4.05849 + R12 2.04639 0.00000 -0.00001 -0.00004 -0.00005 2.04635 + R13 4.03752 0.00000 -0.00056 -0.00013 -0.00069 4.03683 + R14 2.37446 -0.00012 -0.00008 -0.00002 -0.00009 2.37437 + R15 2.34759 0.00010 -0.00001 0.00001 0.00000 2.34759 + R16 2.53542 -0.00014 -0.00029 -0.00017 -0.00046 2.53497 + R17 2.83371 -0.00005 -0.00020 0.00004 -0.00016 2.83355 + R18 3.41455 -0.00003 -0.00029 0.00023 -0.00006 3.41449 + R19 2.64430 -0.00002 -0.00001 0.00001 -0.00000 2.64430 + R20 2.64162 -0.00004 0.00001 -0.00005 -0.00004 2.64158 + R21 2.62525 -0.00002 0.00002 -0.00001 0.00001 2.62525 + R22 2.04999 0.00003 0.00000 0.00003 0.00003 2.05002 + R23 2.62946 0.00000 -0.00005 0.00002 -0.00004 2.62943 + R24 2.04934 0.00001 0.00001 0.00001 0.00003 2.04937 + R25 2.63210 -0.00002 -0.00005 0.00001 -0.00005 2.63206 + R26 2.05020 -0.00000 -0.00001 -0.00000 -0.00001 2.05019 + R27 2.62756 0.00003 0.00004 -0.00000 0.00004 2.62760 + R28 2.05023 -0.00001 -0.00001 -0.00000 -0.00001 2.05022 + R29 2.04979 -0.00000 -0.00001 -0.00000 -0.00001 2.04979 + R30 2.63513 0.00018 0.00068 0.00009 0.00076 2.63589 + R31 2.62236 -0.00020 -0.00069 -0.00004 -0.00073 2.62163 + R32 2.04971 0.00003 0.00006 0.00002 0.00008 2.04979 + R33 2.63234 -0.00017 -0.00066 -0.00008 -0.00073 2.63161 + R34 3.36642 -0.00012 -0.00024 -0.00010 -0.00034 3.36608 + R35 2.62788 0.00002 0.00063 0.00001 0.00065 2.62852 + R36 2.05033 0.00001 -0.00012 0.00002 -0.00010 2.05023 + R37 2.63434 -0.00017 -0.00070 -0.00010 -0.00080 2.63354 + R38 2.05176 -0.00003 -0.00003 -0.00002 -0.00004 2.05172 + R39 2.64110 0.00008 0.00063 0.00004 0.00067 2.64177 + R40 2.84328 -0.00005 -0.00007 -0.00002 -0.00009 2.84320 + R41 2.05238 0.00003 0.00009 0.00001 0.00010 2.05248 + R42 2.06369 -0.00000 0.00007 -0.00004 0.00003 2.06371 + R43 2.06794 -0.00007 -0.00013 0.00003 -0.00010 2.06784 + R44 2.06778 0.00009 0.00015 0.00003 0.00018 2.06795 + A1 2.09106 0.00005 0.00015 0.00001 0.00016 2.09121 + A2 2.10457 -0.00003 -0.00003 -0.00001 -0.00004 2.10453 + A3 2.08756 -0.00001 -0.00011 -0.00000 -0.00012 2.08744 + A4 2.09410 -0.00000 -0.00008 -0.00001 -0.00009 2.09401 + A5 2.09566 0.00001 0.00008 0.00002 0.00010 2.09576 + A6 2.09335 -0.00000 0.00001 -0.00001 -0.00000 2.09335 + A7 2.11936 0.00004 -0.00002 0.00001 -0.00001 2.11936 + A8 2.10808 -0.00000 0.00000 -0.00004 -0.00004 2.10804 + A9 2.05572 -0.00004 0.00002 0.00003 0.00005 2.05577 + A10 2.04551 0.00003 0.00029 0.00001 0.00030 2.04581 + A11 2.08982 -0.00015 -0.00039 -0.00003 -0.00042 2.08940 + A12 2.14712 0.00012 0.00013 0.00002 0.00015 2.14727 + A13 2.13671 -0.00014 -0.00031 -0.00006 -0.00037 2.13634 + A14 2.11334 -0.00024 -0.00114 0.00004 -0.00111 2.11224 + A15 2.03313 0.00038 0.00146 0.00002 0.00147 2.03460 + A16 2.07867 0.00002 0.00013 0.00002 0.00014 2.07882 + A17 2.09888 -0.00012 -0.00042 -0.00005 -0.00046 2.09842 + A18 2.10561 0.00010 0.00030 0.00003 0.00032 2.10594 + A19 2.02736 0.00024 0.00003 0.00035 0.00038 2.02774 + A20 2.00545 -0.00001 -0.00005 -0.00005 -0.00010 2.00534 + A21 2.04402 0.00012 0.00029 0.00015 0.00044 2.04446 + A22 2.23337 -0.00010 -0.00020 -0.00010 -0.00029 2.23308 + A23 2.18991 0.00027 0.00021 0.00059 0.00080 2.19070 + A24 2.01664 0.00002 0.00082 0.00014 0.00095 2.01759 + A25 2.31164 0.00004 -0.00102 0.00013 -0.00090 2.31074 + A26 1.95488 -0.00006 0.00021 -0.00027 -0.00006 1.95482 + A27 2.11573 -0.00018 -0.00018 -0.00019 -0.00037 2.11536 + A28 2.09867 0.00012 0.00013 0.00018 0.00031 2.09898 + A29 2.06852 0.00006 0.00007 0.00002 0.00009 2.06861 + A30 2.10665 -0.00001 -0.00003 -0.00000 -0.00003 2.10662 + A31 2.08753 -0.00001 0.00001 0.00002 0.00003 2.08756 + A32 2.08895 0.00002 0.00003 -0.00002 0.00001 2.08895 + A33 2.10799 -0.00005 -0.00008 -0.00002 -0.00009 2.10790 + A34 2.08015 0.00003 0.00013 -0.00004 0.00010 2.08025 + A35 2.09501 0.00002 -0.00006 0.00005 -0.00000 2.09501 + A36 2.09947 -0.00002 0.00000 -0.00001 -0.00000 2.09947 + A37 2.08801 0.00000 -0.00003 0.00001 -0.00002 2.08799 + A38 2.09571 0.00001 0.00002 -0.00000 0.00002 2.09573 + A39 2.09792 0.00001 0.00005 0.00001 0.00007 2.09799 + A40 2.08837 -0.00000 -0.00003 -0.00001 -0.00005 2.08833 + A41 2.09686 -0.00000 -0.00002 0.00000 -0.00002 2.09684 + A42 2.08566 0.00001 -0.00001 -0.00001 -0.00002 2.08564 + A43 2.09806 -0.00001 -0.00001 -0.00001 -0.00001 2.09804 + A44 2.09945 0.00000 0.00002 0.00001 0.00003 2.09948 + A45 2.09371 -0.00005 -0.00017 0.00003 -0.00014 2.09357 + A46 2.09706 0.00004 -0.00011 0.00001 -0.00010 2.09696 + A47 2.09225 0.00001 0.00027 -0.00004 0.00023 2.09247 + A48 2.08204 0.00010 0.00035 -0.00000 0.00035 2.08239 + A49 2.14588 -0.00003 -0.00131 0.00002 -0.00129 2.14458 + A50 2.05398 -0.00007 0.00092 0.00002 0.00093 2.05492 + A51 2.09728 -0.00008 -0.00028 -0.00005 -0.00033 2.09695 + A52 2.09757 0.00005 0.00022 0.00007 0.00029 2.09786 + A53 2.08809 0.00003 0.00010 -0.00003 0.00007 2.08816 + A54 2.11591 -0.00000 -0.00001 0.00007 0.00006 2.11597 + A55 2.07914 0.00002 0.00002 -0.00002 -0.00000 2.07914 + A56 2.08787 -0.00001 0.00001 -0.00006 -0.00006 2.08781 + A57 2.05741 0.00010 0.00024 -0.00000 0.00023 2.05764 + A58 2.12088 0.00005 0.00083 -0.00003 0.00081 2.12168 + A59 2.10488 -0.00015 -0.00107 0.00003 -0.00105 2.10383 + A60 2.11976 -0.00006 -0.00014 -0.00005 -0.00019 2.11957 + A61 2.07854 0.00003 0.00037 0.00000 0.00038 2.07892 + A62 2.08488 0.00003 -0.00023 0.00005 -0.00018 2.08469 + A63 1.83638 0.00055 0.00046 0.00013 0.00059 1.83697 + A64 1.94308 -0.00014 -0.00093 -0.00003 -0.00096 1.94212 + A65 1.93817 -0.00006 -0.00027 0.00005 -0.00022 1.93795 + A66 1.93339 0.00020 0.00122 -0.00022 0.00100 1.93439 + A67 1.88797 0.00011 0.00047 0.00009 0.00056 1.88853 + A68 1.88572 -0.00005 0.00003 -0.00023 -0.00020 1.88552 + A69 1.87301 -0.00006 -0.00051 0.00035 -0.00016 1.87285 + D1 0.02081 -0.00005 -0.00187 0.00010 -0.00177 0.01903 + D2 -3.13383 0.00000 -0.00097 0.00003 -0.00094 -3.13477 + D3 -3.12394 -0.00004 -0.00143 0.00010 -0.00133 -3.12527 + D4 0.00460 0.00001 -0.00052 0.00002 -0.00050 0.00410 + D5 -0.00117 -0.00001 -0.00007 0.00015 0.00008 -0.00109 + D6 3.13426 0.00000 0.00048 0.00016 0.00064 3.13490 + D7 -3.13964 -0.00001 -0.00051 0.00016 -0.00036 -3.13999 + D8 -0.00421 -0.00001 0.00004 0.00016 0.00020 -0.00401 + D9 -0.00579 0.00002 0.00101 -0.00022 0.00079 -0.00500 + D10 3.12810 0.00007 0.00180 -0.00009 0.00171 3.12981 + D11 -3.13435 -0.00003 0.00010 -0.00014 -0.00004 -3.13439 + D12 -0.00046 0.00002 0.00089 -0.00001 0.00088 0.00041 + D13 -0.02798 0.00006 0.00176 0.00007 0.00183 -0.02615 + D14 3.07366 0.00013 0.00265 0.00005 0.00270 3.07636 + D15 3.12110 0.00001 0.00099 -0.00006 0.00094 3.12203 + D16 -0.06045 0.00008 0.00189 -0.00008 0.00181 -0.05864 + D17 0.04864 -0.00012 -0.00381 0.00020 -0.00361 0.04503 + D18 -3.08992 -0.00003 -0.00322 0.00049 -0.00274 -3.09266 + D19 -3.05157 -0.00019 -0.00472 0.00022 -0.00451 -3.05608 + D20 0.09305 -0.00010 -0.00414 0.00051 -0.00363 0.08942 + D21 -2.78354 -0.00020 0.00435 -0.00033 0.00402 -2.77952 + D22 0.33219 0.00009 0.00601 -0.00034 0.00567 0.33787 + D23 0.31567 -0.00012 0.00530 -0.00035 0.00495 0.32062 + D24 -2.85179 0.00017 0.00696 -0.00036 0.00660 -2.84518 + D25 -0.03471 0.00010 0.00301 -0.00031 0.00271 -0.03200 + D26 3.11307 0.00009 0.00246 -0.00031 0.00215 3.11522 + D27 3.10399 0.00001 0.00245 -0.00059 0.00186 3.10585 + D28 -0.03142 0.00000 0.00190 -0.00059 0.00131 -0.03011 + D29 2.59263 -0.00010 0.00084 -0.00113 -0.00029 2.59234 + D30 -0.54611 -0.00002 0.00139 -0.00086 0.00054 -0.54557 + D31 -0.49292 0.00056 -0.00047 0.00096 0.00050 -0.49242 + D32 -3.08428 0.00029 -0.00061 0.00087 0.00025 -3.08403 + D33 0.06671 0.00034 0.00038 0.00115 0.00154 0.06825 + D34 2.25361 0.00003 0.00464 -0.00008 0.00456 2.25818 + D35 -0.86294 0.00004 0.00373 -0.00044 0.00328 -0.85966 + D36 -0.89546 -0.00000 0.00383 -0.00030 0.00353 -0.89193 + D37 2.27117 0.00000 0.00291 -0.00067 0.00225 2.27342 + D38 -0.87668 -0.00004 -0.00321 -0.00093 -0.00414 -0.88082 + D39 2.27406 0.00000 -0.00224 -0.00065 -0.00289 2.27117 + D40 -3.09717 -0.00000 -0.00143 -0.00047 -0.00190 -3.09907 + D41 0.03286 0.00000 -0.00071 -0.00042 -0.00113 0.03173 + D42 0.01980 -0.00001 -0.00053 -0.00010 -0.00063 0.01917 + D43 -3.13335 -0.00000 0.00019 -0.00005 0.00014 -3.13322 + D44 3.10311 -0.00000 0.00122 0.00049 0.00171 3.10482 + D45 -0.04665 0.00000 0.00092 0.00057 0.00149 -0.04516 + D46 -0.01411 0.00000 0.00033 0.00013 0.00046 -0.01364 + D47 3.11932 0.00001 0.00003 0.00021 0.00024 3.11956 + D48 -0.01374 0.00001 0.00031 0.00000 0.00031 -0.01343 + D49 3.12734 0.00000 0.00055 0.00003 0.00059 3.12792 + D50 3.13942 -0.00000 -0.00041 -0.00004 -0.00046 3.13897 + D51 -0.00269 -0.00000 -0.00017 -0.00001 -0.00018 -0.00287 + D52 0.00231 -0.00000 0.00009 -0.00006 0.00003 0.00233 + D53 3.13593 0.00001 -0.00017 -0.00009 -0.00027 3.13566 + D54 -3.13105 -0.00001 0.00039 -0.00015 0.00025 -3.13080 + D55 0.00258 -0.00000 0.00013 -0.00017 -0.00005 0.00253 + D56 0.00156 -0.00000 0.00012 0.00006 0.00019 0.00175 + D57 -3.13332 -0.00001 0.00019 0.00001 0.00021 -3.13311 + D58 -3.13951 0.00000 -0.00012 0.00004 -0.00009 -3.13960 + D59 0.00879 -0.00000 -0.00005 -0.00001 -0.00007 0.00873 + D60 0.00411 -0.00000 -0.00032 -0.00003 -0.00036 0.00376 + D61 3.13899 0.00000 -0.00039 0.00001 -0.00038 3.13861 + D62 -3.12947 -0.00001 -0.00006 -0.00000 -0.00006 -3.12953 + D63 0.00540 -0.00000 -0.00012 0.00004 -0.00008 0.00532 + D64 -0.01699 -0.00005 -0.00184 -0.00025 -0.00208 -0.01907 + D65 -3.10288 -0.00009 -0.00096 -0.00092 -0.00188 -3.10476 + D66 -3.13883 -0.00001 -0.00097 0.00006 -0.00091 -3.13974 + D67 0.05846 -0.00005 -0.00010 -0.00061 -0.00071 0.05776 + D68 0.01851 -0.00001 0.00020 0.00005 0.00026 0.01877 + D69 -3.12458 0.00003 0.00002 0.00049 0.00051 -3.12407 + D70 3.14041 -0.00006 -0.00067 -0.00025 -0.00091 3.13950 + D71 -0.00268 -0.00002 -0.00085 0.00019 -0.00066 -0.00334 + D72 -0.00068 0.00008 0.00202 0.00012 0.00215 0.00147 + D73 3.11655 0.00006 0.00432 -0.00058 0.00374 3.12028 + D74 3.08813 0.00012 0.00111 0.00076 0.00188 3.09001 + D75 -0.07783 0.00010 0.00341 0.00005 0.00347 -0.07436 + D76 -0.58024 -0.00016 -0.00527 0.00018 -0.00509 -0.58533 + D77 2.61621 -0.00021 -0.00439 -0.00048 -0.00487 2.61134 + D78 0.01749 -0.00005 -0.00057 0.00020 -0.00038 0.01711 + D79 3.13425 -0.00004 -0.00024 -0.00036 -0.00060 3.13365 + D80 -3.09987 -0.00003 -0.00286 0.00090 -0.00196 -3.10184 + D81 0.01689 -0.00002 -0.00253 0.00035 -0.00219 0.01470 + D82 -0.01600 -0.00002 -0.00104 -0.00038 -0.00143 -0.01742 + D83 3.11797 -0.00006 -0.00240 -0.00028 -0.00268 3.11529 + D84 -3.13264 -0.00002 -0.00138 0.00017 -0.00120 -3.13384 + D85 0.00133 -0.00007 -0.00274 0.00028 -0.00246 -0.00113 + D86 -0.00201 0.00004 0.00123 0.00026 0.00148 -0.00053 + D87 3.14108 0.00001 0.00142 -0.00019 0.00123 -3.14087 + D88 -3.13605 0.00009 0.00257 0.00015 0.00272 -3.13333 + D89 0.00705 0.00005 0.00276 -0.00029 0.00247 0.00951 + D90 0.06336 -0.00001 -0.02522 -0.00032 -0.02555 0.03782 + D91 2.16822 -0.00000 -0.02545 -0.00019 -0.02564 2.14259 + D92 -2.03541 0.00002 -0.02546 0.00013 -0.02533 -2.06074 + D93 -3.08606 -0.00005 -0.02662 -0.00022 -0.02683 -3.11290 + D94 -0.98120 -0.00005 -0.02684 -0.00008 -0.02692 -1.00812 + D95 1.09835 -0.00003 -0.02686 0.00024 -0.02662 1.07173 + Item Value Threshold Converged? + Maximum Force 0.000559 0.000450 NO + RMS Force 0.000103 0.000300 YES + Maximum Displacement 0.048291 0.001800 NO + RMS Displacement 0.009192 0.001200 NO + Predicted change in Energy=-9.055630D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.345278 -2.959558 2.173319 + 2 6 0 -2.699767 -2.674698 2.307760 + 3 6 0 -3.372107 -2.004430 1.293615 + 4 6 0 -2.716556 -1.598331 0.130719 + 5 6 0 -1.352700 -1.864448 0.042533 + 6 6 0 -0.663039 -2.551848 1.032732 + 7 1 0 -0.814236 -3.495588 2.952282 + 8 1 0 -3.234773 -2.985254 3.198734 + 9 1 0 -4.430271 -1.785317 1.380009 + 10 1 0 0.393127 -2.764673 0.923881 + 11 53 0 -0.205411 -1.214059 -1.652509 + 12 6 0 -3.513890 -0.938148 -0.999938 + 13 8 0 -2.963169 -0.977696 -2.128583 + 14 8 0 -4.621588 -0.458162 -0.706835 + 15 6 0 1.840248 -0.727751 -1.275499 + 16 6 0 2.332704 -0.278365 -0.111446 + 17 6 0 3.791907 0.066686 -0.115369 + 18 6 0 4.246675 1.299111 0.366679 + 19 6 0 4.727536 -0.834561 -0.631485 + 20 6 0 5.595244 1.628209 0.311920 + 21 1 0 3.536744 2.008652 0.778255 + 22 6 0 6.079134 -0.507640 -0.680349 + 23 1 0 4.389568 -1.801032 -0.988979 + 24 6 0 6.518009 0.725484 -0.211102 + 25 1 0 5.927133 2.593698 0.678959 + 26 1 0 6.790334 -1.223119 -1.079543 + 27 1 0 7.571686 0.980679 -0.245986 + 28 6 0 0.038229 1.900282 0.167953 + 29 6 0 0.113782 0.952960 1.188975 + 30 6 0 -0.971326 0.785929 2.045677 + 31 6 0 -2.117243 1.556772 1.880050 + 32 6 0 -2.216784 2.491840 0.851514 + 33 6 0 -1.118461 2.647785 0.000826 + 34 1 0 0.874790 2.040413 -0.508144 + 35 1 0 -0.935740 0.039587 2.832310 + 36 1 0 -2.956268 1.407620 2.552791 + 37 1 0 -1.168535 3.370028 -0.808817 + 38 16 0 1.577968 -0.009929 1.508153 + 39 6 0 -3.465262 3.305730 0.645188 + 40 1 0 -4.213345 3.084452 1.409403 + 41 1 0 -3.246114 4.377200 0.681434 + 42 1 0 -3.908598 3.097047 -0.333295 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390632 0.000000 + 3 C 2.407111 1.389169 0.000000 + 4 C 2.811682 2.428653 1.395347 0.000000 + 5 C 2.395740 2.757236 2.379666 1.392372 0.000000 + 6 C 1.390186 2.406044 2.776109 2.437161 1.388757 + 7 H 1.084489 2.155108 3.393734 3.896103 3.378935 + 8 H 2.149959 1.084670 2.147173 3.406584 3.841875 + 9 H 3.394903 2.155543 1.084060 2.128969 3.356568 + 10 H 2.149681 3.389573 3.858972 3.414614 2.152926 + 11 I 4.356952 4.902959 4.396852 3.103775 2.147660 + 12 C 4.342641 3.823515 2.533268 1.532961 2.572065 + 13 O 5.005168 4.757135 3.596228 2.355940 2.844940 + 14 O 5.028566 4.206449 2.820275 2.372895 3.636595 + 15 C 5.198354 6.102629 5.949698 4.847661 3.636510 + 16 C 5.092789 6.076243 6.123592 5.224555 4.015168 + 17 C 6.386464 7.451749 7.589325 6.722568 5.497380 + 18 C 7.257420 8.234804 8.355743 7.545689 6.439423 + 19 C 7.018661 8.196956 8.407070 7.521888 6.203566 + 20 C 8.525448 9.555396 9.724875 8.917927 7.781077 + 21 H 7.103764 7.947781 8.006413 7.247992 6.280832 + 22 C 8.323294 9.523342 9.770511 8.900090 7.589179 + 23 H 6.650622 7.867048 8.092911 7.196653 5.834525 + 24 C 9.005347 10.142647 10.369716 9.528596 8.289761 + 25 H 9.271446 10.238768 10.392134 9.622215 8.560144 + 26 H 8.932218 10.180516 10.465063 9.590958 8.244959 + 27 H 10.044439 11.197595 11.447614 10.613252 9.371374 + 28 C 5.436325 5.745071 5.305119 4.453147 4.015421 + 29 C 4.290173 4.725213 4.572585 3.954719 3.376787 + 30 C 3.766272 3.877130 3.757054 3.521021 3.344030 + 31 C 4.591206 4.292739 3.821093 3.657049 3.957998 + 32 C 5.676657 5.389531 4.663333 4.183158 4.514238 + 33 C 6.017762 6.012595 5.328539 4.538752 4.518501 + 34 H 6.092508 6.552789 6.135408 5.152317 4.529116 + 35 H 3.097880 3.279373 3.532913 3.626661 3.403243 + 36 H 4.670282 4.097701 3.660674 3.867769 4.424846 + 37 H 6.999146 6.971115 6.177440 5.288070 5.306454 + 38 S 4.205725 5.102880 5.341096 4.781556 3.765116 + 39 C 6.788471 6.254250 5.350414 4.987489 5.617548 + 40 H 6.733456 6.022107 5.159245 5.079750 5.877350 + 41 H 7.724436 7.257596 6.412164 6.024175 6.553731 + 42 H 7.038194 6.461384 5.381424 4.866502 5.593772 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144336 0.000000 + 8 H 3.390165 2.485996 0.000000 + 9 H 3.860079 4.297997 2.485322 0.000000 + 10 H 1.082880 2.471108 4.287804 4.942910 0.000000 + 11 I 3.034736 5.174954 5.987380 5.231821 3.066013 + 12 C 3.855273 5.426663 4.679464 2.687303 4.722505 + 13 O 4.214554 6.064064 5.699505 3.887783 4.876017 + 14 O 4.804137 6.091881 4.854165 2.480496 5.755571 + 15 C 3.862862 5.708006 7.132384 6.891268 3.328736 + 16 C 3.930947 5.444280 7.020066 7.087537 3.318974 + 17 C 5.293524 6.581552 8.346966 8.559806 4.544044 + 18 C 6.275253 7.435543 9.074600 9.264444 5.628023 + 19 C 5.897201 7.115875 9.093646 9.424196 4.993155 + 20 C 7.560328 8.620107 10.372412 10.644432 6.836222 + 21 H 6.204925 7.345344 8.755070 8.844752 5.717357 + 22 C 7.250540 8.345202 10.389163 10.785413 6.324431 + 23 H 5.493621 6.744230 8.778946 9.132465 4.534223 + 24 C 7.990962 9.032511 10.977855 11.344628 7.140277 + 25 H 8.368522 9.364478 11.018823 11.266901 7.706967 + 26 H 7.860025 8.902203 11.041355 11.500759 6.878543 + 27 H 9.051219 10.029436 12.015584 12.423428 8.180951 + 28 C 4.589235 6.131443 6.615635 5.917788 4.739112 + 29 C 3.593263 4.874428 5.546303 5.308773 3.737526 + 30 C 3.501694 4.379269 4.546927 4.361046 3.965720 + 31 C 4.439980 5.326710 4.859814 4.095082 5.088330 + 32 C 5.280697 6.498435 6.045188 4.844884 5.869225 + 33 C 5.320566 6.822365 6.814434 5.702861 5.694877 + 34 H 5.082133 6.743490 7.475745 6.807717 5.037018 + 35 H 3.166762 3.539296 3.816998 4.201333 3.643057 + 36 H 4.821501 5.365570 4.448837 3.707149 5.592837 + 37 H 6.222174 7.836331 7.792266 6.481317 6.563200 + 38 S 3.421913 4.467434 5.905344 6.266367 3.055133 + 39 C 6.504911 7.655621 6.793393 5.233542 7.198237 + 40 H 6.671914 7.565139 6.403173 4.874686 7.461071 + 41 H 7.403202 8.547021 7.780916 6.314020 8.019302 + 42 H 6.656553 7.989550 7.065666 5.200483 7.378691 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.383491 0.000000 + 13 O 2.808513 1.256463 0.000000 + 14 O 4.579116 1.242293 2.245359 0.000000 + 15 C 2.136201 5.365352 4.884981 6.492410 0.000000 + 16 C 3.113266 5.950411 5.710007 6.982048 1.341447 + 17 C 4.470084 7.427437 7.125645 8.450574 2.405411 + 18 C 5.496745 8.191419 7.961911 9.104204 3.549057 + 19 C 5.051779 8.250308 7.836372 9.357001 2.960167 + 20 C 6.751672 9.554240 9.273254 10.477332 4.708550 + 21 H 5.504380 7.845830 7.721195 8.651534 3.818888 + 22 C 6.398408 9.607996 9.169601 10.700870 4.286118 + 23 H 4.679598 7.950430 7.485942 9.115034 2.780838 + 24 C 7.144498 10.199457 9.821929 11.213268 5.012612 + 25 H 7.585700 10.218882 9.983717 11.068414 5.617344 + 26 H 7.019175 10.308471 9.812825 11.443603 4.978668 + 27 H 8.202342 11.275652 10.879456 12.286520 6.068608 + 28 C 3.615600 4.694487 4.750287 5.295414 3.498197 + 29 C 3.587741 4.639788 4.919477 5.292362 3.446608 + 30 C 4.273542 4.325834 4.949976 4.737985 4.607210 + 31 C 4.879712 4.058273 4.817496 4.125976 5.553222 + 32 C 4.904023 4.107941 4.634194 4.112669 5.599059 + 33 C 4.298955 4.427022 4.591453 4.734933 4.666605 + 34 H 3.614968 5.326744 5.144389 6.040905 3.030458 + 35 H 4.713662 4.721117 5.454887 5.134080 5.016872 + 36 H 5.667889 4.293653 5.254051 4.108479 6.497860 + 37 H 4.759546 4.908931 4.885202 5.156454 5.105131 + 38 S 3.823631 5.751446 5.897826 6.598604 2.886655 + 39 C 6.027813 4.551846 5.127733 4.163164 6.935880 + 40 H 6.626918 4.740830 5.530039 4.146714 7.641177 + 41 H 6.779037 5.581365 6.054021 5.215356 7.467342 + 42 H 5.834342 4.108893 4.551969 3.645188 6.968935 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499449 0.000000 + 18 C 2.525929 1.399306 0.000000 + 19 C 2.512969 1.397863 2.404186 0.000000 + 20 C 3.802425 2.423419 1.389224 2.776359 0.000000 + 21 H 2.733446 2.152883 1.084825 3.389574 2.144674 + 22 C 3.796308 2.424966 2.778223 1.391432 2.404287 + 23 H 2.705415 2.146803 3.386608 1.084477 3.860789 + 24 C 4.305162 2.806209 2.412848 2.411691 1.392824 + 25 H 4.668340 3.402343 2.144158 3.861250 1.084913 + 26 H 4.658351 3.403497 3.863082 2.146362 3.390351 + 27 H 5.389826 3.890909 3.395947 3.396012 2.153341 + 28 C 3.176347 4.187176 4.255809 5.487081 5.565534 + 29 C 2.851468 4.001924 4.228096 5.272193 5.592103 + 30 C 4.086872 5.279756 5.505445 6.501554 6.843625 + 31 C 5.209205 6.412496 6.546459 7.673153 7.870616 + 32 C 5.412871 6.551382 6.590445 7.841416 7.878122 + 33 C 4.526091 5.548629 5.544137 6.833902 6.797805 + 34 H 2.767601 3.543930 3.561524 4.808777 4.808857 + 35 H 4.410161 5.571373 5.875641 6.695872 7.178429 + 36 H 6.157429 7.379367 7.528163 8.614396 8.842993 + 37 H 5.104486 5.999911 5.915656 7.243871 7.073804 + 38 S 1.806872 2.746493 3.184108 3.895875 4.500331 + 39 C 6.858180 7.983505 7.973585 9.267892 9.220516 + 40 H 7.514804 8.689989 8.708998 9.973125 9.976650 + 41 H 7.309320 8.291512 8.106516 9.615888 9.266235 + 42 H 7.099047 8.278185 8.380394 9.493643 9.638298 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863029 0.000000 + 23 H 4.285338 2.150058 0.000000 + 24 C 3.393123 1.390466 3.393912 0.000000 + 25 H 2.462944 3.389560 4.945683 2.152108 0.000000 + 26 H 4.947889 1.084929 2.471005 2.150675 4.290167 + 27 H 4.287954 2.152086 4.291367 1.084701 2.482319 + 28 C 3.553001 6.558219 5.828582 6.596315 5.951566 + 29 C 3.605530 6.419747 5.532658 6.559427 6.061945 + 30 C 4.839846 7.668998 6.681369 7.822202 7.261176 + 31 C 5.778037 8.831650 7.864144 8.923650 8.199378 + 32 C 5.774247 8.953532 8.090739 8.974730 8.146381 + 33 C 4.762753 7.888351 7.149131 7.877552 7.078360 + 34 H 2.956659 5.797191 5.228917 5.801999 5.219339 + 35 H 5.300894 7.864267 6.808013 8.080296 7.632786 + 36 H 6.757916 9.785699 8.763612 9.892741 9.156027 + 37 H 5.148960 8.220798 7.593737 8.150695 7.291410 + 38 S 2.905895 5.029688 4.165191 5.282109 5.136309 + 39 C 7.122373 10.363123 9.510409 10.346815 9.419405 + 40 H 7.849814 11.099789 10.179897 11.106427 10.178589 + 41 H 7.185163 10.614913 9.963156 10.462779 9.345017 + 42 H 7.606133 10.623982 9.658191 10.693613 9.900485 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482348 0.000000 + 28 C 7.543394 7.600657 0.000000 + 29 C 7.379555 7.594749 1.394852 0.000000 + 30 C 8.605036 8.847186 2.405584 1.392587 0.000000 + 31 C 9.789377 9.936159 2.774047 2.412394 1.390955 + 32 C 9.932677 9.965052 2.429461 2.813107 2.426380 + 33 C 8.871309 8.852051 1.387308 2.408849 2.769399 + 34 H 6.780177 6.785291 1.084701 2.154507 3.391736 + 35 H 8.751528 9.096035 3.392580 2.153206 1.084936 + 36 H 10.728974 10.901983 3.859687 3.389973 2.140948 + 37 H 9.193144 9.078393 2.137876 3.387880 3.855463 + 38 S 5.944473 6.323208 2.795681 1.781255 2.724192 + 39 C 11.342945 11.314339 3.804929 4.317498 3.811886 + 40 H 12.076050 12.085244 4.584686 4.828652 4.024765 + 41 H 11.627334 11.376347 4.145564 4.824098 4.464644 + 42 H 11.562346 11.674054 4.154629 4.805617 4.430388 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393610 0.000000 + 33 C 2.391518 1.397964 0.000000 + 34 H 3.858710 3.407387 2.144994 0.000000 + 35 H 2.145833 3.402671 3.854009 4.294177 0.000000 + 36 H 1.085721 2.148654 3.380543 4.944366 2.456050 + 37 H 3.379046 2.150986 1.086124 2.456310 4.940025 + 38 S 4.030811 4.592403 4.075071 2.960374 2.841579 + 39 C 2.529999 1.504554 2.521025 4.665538 4.674363 + 40 H 2.636088 2.156081 3.428276 5.536797 4.694525 + 41 H 3.265861 2.154769 2.825069 4.884416 5.364605 + 42 H 3.237328 2.152273 2.845757 4.901820 5.311026 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283392 0.000000 + 38 S 4.864155 4.933127 0.000000 + 39 C 2.738767 2.719048 6.096922 0.000000 + 40 H 2.387330 3.777953 6.566905 1.092070 0.000000 + 41 H 3.521987 2.748014 6.572833 1.094252 1.771065 + 42 H 3.477152 2.794384 6.568609 1.094315 1.769188 + 41 42 + 41 H 0.000000 + 42 H 1.762768 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.782055 -1.438835 2.978881 + 2 6 0 -3.106154 -1.027159 2.873320 + 3 6 0 -3.658914 -0.780949 1.622869 + 4 6 0 -2.911256 -0.931478 0.454391 + 5 6 0 -1.578183 -1.307943 0.595422 + 6 6 0 -1.008778 -1.580744 1.832355 + 7 1 0 -1.345071 -1.648306 3.949079 + 8 1 0 -3.711469 -0.908937 3.765579 + 9 1 0 -4.692789 -0.470038 1.524775 + 10 1 0 0.024813 -1.894920 1.907273 + 11 53 0 -0.291976 -1.487934 -1.115052 + 12 6 0 -3.583683 -0.732851 -0.908825 + 13 8 0 -2.986392 -1.267723 -1.876220 + 14 8 0 -4.650586 -0.096709 -0.927102 + 15 6 0 1.771691 -1.039050 -0.793909 + 16 6 0 2.250431 -0.191699 0.129282 + 17 6 0 3.735329 0.015812 0.110189 + 18 6 0 4.287461 1.301482 0.094130 + 19 6 0 4.599766 -1.082288 0.079426 + 20 6 0 5.663241 1.481753 0.025746 + 21 1 0 3.633164 2.166216 0.125379 + 22 6 0 5.978057 -0.901820 0.017546 + 23 1 0 4.184350 -2.083507 0.112318 + 24 6 0 6.515075 0.380423 -0.011808 + 25 1 0 6.072061 2.486398 0.001444 + 26 1 0 6.632431 -1.767014 0.000080 + 27 1 0 7.589441 0.522723 -0.057254 + 28 6 0 0.174505 2.071245 -0.682382 + 29 6 0 0.106129 1.618523 0.635185 + 30 6 0 -1.029919 1.893129 1.392340 + 31 6 0 -2.083819 2.610260 0.835767 + 32 6 0 -2.040149 3.050494 -0.485761 + 33 6 0 -0.892364 2.767287 -1.231873 + 34 1 0 1.052219 1.863525 -1.284916 + 35 1 0 -1.106730 1.530948 2.412149 + 36 1 0 -2.964724 2.808577 1.438649 + 37 1 0 -0.831261 3.099205 -2.264231 + 38 16 0 1.449807 0.766051 1.435614 + 39 6 0 -3.189732 3.797655 -1.105352 + 40 1 0 -3.991834 3.960955 -0.382453 + 41 1 0 -2.866564 4.772351 -1.483397 + 42 1 0 -3.604458 3.241460 -1.951622 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2619441 0.1130973 0.1019578 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.7931107402 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.7561615758 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.7507677525 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.58D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000713 0.000268 0.000407 Ang= -0.10 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38470683. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3572. + Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3073 2355. + Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3572. + Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3577 883. + Error on total polarization charges = 0.06456 + SCF Done: E(RwB97XD) = -8316.25177958 A.U. after 14 cycles + NFock= 14 Conv=0.28D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.38 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000003481 0.000003443 -0.000001840 + 2 6 -0.000000750 -0.000003506 -0.000005549 + 3 6 0.000025185 0.000002954 0.000003083 + 4 6 -0.000054874 -0.000052445 -0.000064036 + 5 6 0.000053311 -0.000052549 -0.000058452 + 6 6 -0.000039753 0.000053900 -0.000022479 + 7 1 -0.000003665 0.000001846 0.000009685 + 8 1 -0.000000376 0.000009999 0.000015207 + 9 1 -0.000000091 0.000009940 -0.000013725 + 10 1 0.000019791 0.000006201 0.000074601 + 11 53 0.000093449 -0.000057451 0.000026069 + 12 6 -0.000020246 -0.000016931 0.000015900 + 13 8 0.000008581 0.000066577 0.000021375 + 14 8 -0.000078930 0.000050375 0.000011128 + 15 6 -0.000045056 0.000045068 -0.000042331 + 16 6 0.000035602 -0.000033959 0.000054343 + 17 6 0.000023142 -0.000006815 -0.000010533 + 18 6 0.000004005 0.000005420 0.000000398 + 19 6 -0.000010739 0.000002886 -0.000005074 + 20 6 -0.000000803 0.000006060 0.000003076 + 21 1 -0.000005450 0.000003988 -0.000003681 + 22 6 0.000006722 -0.000003069 0.000007910 + 23 1 -0.000002464 0.000004448 0.000004219 + 24 6 -0.000005689 0.000012250 0.000001106 + 25 1 -0.000001391 0.000008727 -0.000004699 + 26 1 0.000001427 0.000007549 -0.000003237 + 27 1 -0.000000163 0.000006999 -0.000002217 + 28 6 0.000003548 0.000036828 0.000012664 + 29 6 0.000002887 0.000070734 0.000034557 + 30 6 0.000007725 0.000089770 0.000040068 + 31 6 -0.000003606 -0.000084341 -0.000020334 + 32 6 0.000080340 -0.000024095 -0.000040558 + 33 6 -0.000020253 0.000009060 -0.000024680 + 34 1 0.000002796 -0.000016255 -0.000024369 + 35 1 -0.000014096 -0.000025612 0.000013741 + 36 1 0.000001521 -0.000010529 -0.000015658 + 37 1 -0.000002380 -0.000017346 -0.000006670 + 38 16 -0.000041219 -0.000067136 0.000004549 + 39 6 -0.000018745 -0.000082604 0.000013755 + 40 1 -0.000007761 0.000006779 -0.000006175 + 41 1 0.000006790 0.000012173 0.000003852 + 42 1 0.000005154 0.000020669 0.000005013 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000093449 RMS 0.000031301 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000405889 RMS 0.000066631 + Search for a local minimum. + Step number 49 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 18 19 20 21 + 22 23 24 25 26 + 27 28 29 30 31 + 32 33 34 35 36 + 37 38 39 40 41 + 42 43 44 45 46 + 47 48 49 + DE= -8.45D-06 DEPred=-9.06D-06 R= 9.33D-01 + TightC=F SS= 1.41D+00 RLast= 6.76D-02 DXNew= 1.4142D-01 2.0272D-01 + Trust test= 9.33D-01 RLast= 6.76D-02 DXMaxT set to 1.41D-01 + ITU= 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 + ITU= 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 + ITU= 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00003 0.00013 0.00669 0.00815 0.01204 + Eigenvalues --- 0.01281 0.01643 0.01671 0.01751 0.01762 + Eigenvalues --- 0.01785 0.01807 0.01851 0.01930 0.02083 + Eigenvalues --- 0.02154 0.02253 0.02325 0.02376 0.02420 + Eigenvalues --- 0.02507 0.02548 0.02634 0.02675 0.02717 + Eigenvalues --- 0.02797 0.02866 0.02897 0.02922 0.02952 + Eigenvalues --- 0.02987 0.03016 0.03986 0.05368 0.05661 + Eigenvalues --- 0.06312 0.07969 0.10545 0.10694 0.11031 + Eigenvalues --- 0.11166 0.11191 0.11335 0.11569 0.11776 + Eigenvalues --- 0.12105 0.12160 0.12232 0.12253 0.12392 + Eigenvalues --- 0.12474 0.12602 0.12914 0.13323 0.14130 + Eigenvalues --- 0.14328 0.15855 0.17030 0.17307 0.18478 + Eigenvalues --- 0.18730 0.18972 0.19104 0.19277 0.19408 + Eigenvalues --- 0.19484 0.19652 0.20000 0.20119 0.20367 + Eigenvalues --- 0.21617 0.23617 0.24105 0.25022 0.26737 + Eigenvalues --- 0.28074 0.28824 0.30094 0.30762 0.32610 + Eigenvalues --- 0.32770 0.33666 0.34233 0.34726 0.34868 + Eigenvalues --- 0.35835 0.36022 0.36072 0.36106 0.36160 + Eigenvalues --- 0.36175 0.36242 0.36269 0.36305 0.36421 + Eigenvalues --- 0.36460 0.36673 0.36987 0.39806 0.40162 + Eigenvalues --- 0.42252 0.42528 0.42656 0.42824 0.43341 + Eigenvalues --- 0.47263 0.47479 0.47783 0.47905 0.48057 + Eigenvalues --- 0.48184 0.51579 0.51689 0.51846 0.54715 + Eigenvalues --- 0.55628 0.65353 0.80463 0.90928 3.40938 + Eigenvalue 1 is 3.36D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.41767 -0.41439 -0.40690 -0.40004 -0.39676 + D93 D77 D76 D39 D38 + 1 -0.38927 0.06850 0.06031 0.05348 0.03820 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 + RFO step: Lambda=-4.25331272D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + RFO-DIIS uses 7 points instead of 10 + DidBck=T Rises=F RFO-DIIS coefs: 0.04851 -0.40487 -0.00278 -0.37388 0.35876 + RFO-DIIS coefs: 2.03751 -0.66324 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00294797 RMS(Int)= 0.00000278 + Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000226 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62791 -0.00003 -0.00000 0.00001 0.00001 2.62792 + R2 2.62707 0.00001 0.00001 -0.00001 -0.00000 2.62707 + R3 2.04939 0.00000 -0.00001 0.00000 -0.00000 2.04938 + R4 2.62515 -0.00002 0.00001 0.00001 0.00002 2.62517 + R5 2.04973 0.00001 -0.00000 -0.00001 -0.00001 2.04972 + R6 2.63682 -0.00002 -0.00004 0.00001 -0.00003 2.63679 + R7 2.04858 0.00000 -0.00001 0.00001 0.00000 2.04858 + R8 2.63120 0.00016 -0.00010 0.00008 -0.00002 2.63118 + R9 2.89688 0.00005 -0.00015 0.00012 -0.00002 2.89686 + R10 2.62437 0.00002 -0.00008 0.00008 0.00000 2.62437 + R11 4.05849 0.00002 -0.00066 0.00059 -0.00007 4.05842 + R12 2.04635 0.00001 0.00006 -0.00005 0.00000 2.04635 + R13 4.03683 -0.00000 0.00031 -0.00043 -0.00012 4.03671 + R14 2.37437 -0.00002 0.00005 -0.00002 0.00003 2.37440 + R15 2.34759 0.00009 -0.00005 -0.00001 -0.00006 2.34753 + R16 2.53497 0.00002 0.00023 -0.00021 0.00001 2.53498 + R17 2.83355 0.00001 0.00000 0.00003 0.00003 2.83358 + R18 3.41449 -0.00000 -0.00017 0.00031 0.00014 3.41463 + R19 2.64430 0.00001 -0.00001 0.00001 -0.00000 2.64430 + R20 2.64158 -0.00001 0.00007 -0.00006 0.00001 2.64159 + R21 2.62525 -0.00001 0.00002 -0.00001 0.00001 2.62526 + R22 2.05002 0.00000 -0.00004 0.00004 0.00000 2.05003 + R23 2.62943 0.00001 -0.00003 0.00001 -0.00001 2.62941 + R24 2.04937 -0.00000 -0.00002 0.00002 0.00000 2.04937 + R25 2.63206 -0.00001 -0.00001 0.00001 -0.00000 2.63205 + R26 2.05019 0.00000 0.00000 -0.00001 -0.00000 2.05019 + R27 2.62760 0.00001 -0.00000 -0.00000 -0.00001 2.62760 + R28 2.05022 -0.00000 0.00000 -0.00000 0.00000 2.05022 + R29 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 + R30 2.63589 0.00001 -0.00003 0.00006 0.00003 2.63592 + R31 2.62163 -0.00002 0.00003 -0.00001 0.00001 2.62165 + R32 2.04979 0.00002 -0.00003 0.00002 -0.00000 2.04978 + R33 2.63161 -0.00002 0.00005 -0.00006 -0.00001 2.63160 + R34 3.36608 -0.00005 0.00008 -0.00015 -0.00007 3.36601 + R35 2.62852 -0.00011 0.00005 -0.00001 0.00004 2.62857 + R36 2.05023 0.00003 -0.00001 0.00001 0.00000 2.05023 + R37 2.63354 -0.00001 0.00004 -0.00008 -0.00005 2.63349 + R38 2.05172 -0.00001 0.00001 -0.00001 -0.00000 2.05171 + R39 2.64177 -0.00001 0.00003 0.00002 0.00005 2.64182 + R40 2.84320 -0.00002 -0.00004 0.00002 -0.00001 2.84318 + R41 2.05248 -0.00001 -0.00001 0.00002 0.00001 2.05249 + R42 2.06371 0.00000 0.00001 -0.00003 -0.00002 2.06369 + R43 2.06784 0.00001 0.00006 0.00001 0.00008 2.06791 + R44 2.06795 -0.00001 -0.00006 0.00003 -0.00003 2.06793 + A1 2.09121 0.00002 -0.00002 0.00002 0.00001 2.09122 + A2 2.10453 -0.00002 0.00000 -0.00001 -0.00001 2.10452 + A3 2.08744 -0.00000 0.00001 -0.00001 -0.00000 2.08744 + A4 2.09401 -0.00000 0.00004 -0.00000 0.00004 2.09405 + A5 2.09576 0.00000 -0.00003 0.00002 -0.00002 2.09575 + A6 2.09335 0.00000 -0.00001 -0.00002 -0.00003 2.09332 + A7 2.11936 0.00004 -0.00005 -0.00001 -0.00006 2.11930 + A8 2.10804 -0.00000 0.00003 -0.00007 -0.00004 2.10800 + A9 2.05577 -0.00004 0.00002 0.00008 0.00010 2.05587 + A10 2.04581 -0.00002 -0.00001 0.00004 0.00003 2.04584 + A11 2.08940 -0.00013 0.00009 0.00000 0.00009 2.08949 + A12 2.14727 0.00015 -0.00007 -0.00006 -0.00013 2.14714 + A13 2.13634 -0.00005 0.00011 -0.00007 0.00004 2.13638 + A14 2.11224 -0.00003 -0.00006 -0.00002 -0.00008 2.11215 + A15 2.03460 0.00008 -0.00005 0.00009 0.00004 2.03464 + A16 2.07882 0.00002 -0.00007 0.00002 -0.00006 2.07876 + A17 2.09842 -0.00007 0.00019 -0.00006 0.00013 2.09855 + A18 2.10594 0.00006 -0.00012 0.00004 -0.00008 2.10586 + A19 2.02774 0.00041 -0.00078 0.00002 -0.00076 2.02699 + A20 2.00534 0.00002 0.00006 -0.00008 -0.00002 2.00532 + A21 2.04446 0.00000 -0.00010 0.00025 0.00015 2.04461 + A22 2.23308 -0.00002 0.00004 -0.00017 -0.00013 2.23295 + A23 2.19070 0.00010 -0.00086 0.00080 -0.00006 2.19064 + A24 2.01759 -0.00007 -0.00003 0.00027 0.00023 2.01782 + A25 2.31074 -0.00005 0.00018 0.00010 0.00027 2.31101 + A26 1.95482 0.00012 -0.00013 -0.00037 -0.00051 1.95430 + A27 2.11536 -0.00004 0.00041 -0.00024 0.00017 2.11553 + A28 2.09898 0.00004 -0.00035 0.00024 -0.00012 2.09886 + A29 2.06861 0.00001 -0.00005 0.00001 -0.00004 2.06857 + A30 2.10662 0.00001 0.00000 0.00001 0.00001 2.10663 + A31 2.08756 -0.00001 -0.00001 0.00004 0.00003 2.08759 + A32 2.08895 -0.00000 0.00001 -0.00005 -0.00004 2.08892 + A33 2.10790 -0.00001 0.00005 -0.00001 0.00004 2.10794 + A34 2.08025 0.00000 0.00000 -0.00005 -0.00005 2.08020 + A35 2.09501 0.00001 -0.00005 0.00006 0.00001 2.09502 + A36 2.09947 -0.00001 0.00002 -0.00000 0.00002 2.09949 + A37 2.08799 0.00000 -0.00001 0.00001 -0.00000 2.08799 + A38 2.09573 0.00000 -0.00001 -0.00001 -0.00002 2.09571 + A39 2.09799 0.00000 -0.00002 0.00002 -0.00000 2.09799 + A40 2.08833 0.00000 0.00001 -0.00002 -0.00002 2.08831 + A41 2.09684 -0.00000 0.00002 0.00000 0.00002 2.09686 + A42 2.08564 0.00000 0.00000 -0.00002 -0.00002 2.08563 + A43 2.09804 -0.00000 0.00001 -0.00000 0.00001 2.09805 + A44 2.09948 0.00000 -0.00002 0.00003 0.00001 2.09949 + A45 2.09357 -0.00004 -0.00000 0.00003 0.00003 2.09360 + A46 2.09696 0.00002 -0.00002 0.00004 0.00002 2.09698 + A47 2.09247 0.00002 0.00002 -0.00007 -0.00005 2.09242 + A48 2.08239 0.00005 -0.00004 -0.00001 -0.00005 2.08233 + A49 2.14458 0.00006 0.00019 0.00001 0.00020 2.14478 + A50 2.05492 -0.00010 -0.00018 0.00004 -0.00015 2.05477 + A51 2.09695 -0.00002 0.00006 -0.00005 0.00001 2.09696 + A52 2.09786 0.00002 -0.00002 0.00004 0.00003 2.09788 + A53 2.08816 -0.00000 -0.00004 -0.00000 -0.00004 2.08811 + A54 2.11597 -0.00001 -0.00003 0.00008 0.00005 2.11602 + A55 2.07914 0.00000 -0.00001 -0.00001 -0.00002 2.07912 + A56 2.08781 0.00001 0.00004 -0.00008 -0.00004 2.08777 + A57 2.05764 0.00005 -0.00004 -0.00002 -0.00006 2.05758 + A58 2.12168 -0.00008 0.00003 -0.00008 -0.00005 2.12163 + A59 2.10383 0.00003 0.00002 0.00010 0.00012 2.10394 + A60 2.11957 -0.00004 0.00006 -0.00004 0.00002 2.11959 + A61 2.07892 0.00002 -0.00003 -0.00001 -0.00004 2.07888 + A62 2.08469 0.00002 -0.00003 0.00005 0.00002 2.08472 + A63 1.83697 -0.00010 0.00059 0.00019 0.00078 1.83776 + A64 1.94212 0.00002 0.00007 -0.00010 -0.00003 1.94209 + A65 1.93795 -0.00002 -0.00030 0.00007 -0.00022 1.93773 + A66 1.93439 0.00002 0.00035 -0.00021 0.00014 1.93453 + A67 1.88853 -0.00000 -0.00020 0.00009 -0.00010 1.88842 + A68 1.88552 -0.00001 0.00044 -0.00033 0.00011 1.88564 + A69 1.87285 -0.00001 -0.00038 0.00049 0.00011 1.87296 + D1 0.01903 -0.00001 -0.00010 0.00007 -0.00003 0.01900 + D2 -3.13477 0.00001 -0.00002 -0.00010 -0.00012 -3.13489 + D3 -3.12527 -0.00002 -0.00004 0.00012 0.00007 -3.12520 + D4 0.00410 0.00001 0.00004 -0.00005 -0.00001 0.00409 + D5 -0.00109 -0.00001 -0.00005 0.00018 0.00014 -0.00095 + D6 3.13490 -0.00002 0.00002 0.00036 0.00037 3.13527 + D7 -3.13999 0.00000 -0.00010 0.00013 0.00003 -3.13996 + D8 -0.00401 -0.00001 -0.00004 0.00031 0.00027 -0.00374 + D9 -0.00500 0.00001 0.00023 -0.00029 -0.00007 -0.00507 + D10 3.12981 0.00003 0.00011 -0.00022 -0.00011 3.12970 + D11 -3.13439 -0.00002 0.00014 -0.00012 0.00002 -3.13437 + D12 0.00041 0.00001 0.00003 -0.00005 -0.00002 0.00039 + D13 -0.02615 0.00002 -0.00019 0.00025 0.00006 -0.02609 + D14 3.07636 0.00007 0.00002 -0.00027 -0.00025 3.07611 + D15 3.12203 -0.00001 -0.00008 0.00018 0.00010 3.12213 + D16 -0.05864 0.00005 0.00013 -0.00034 -0.00021 -0.05885 + D17 0.04503 -0.00004 0.00004 0.00001 0.00005 0.04508 + D18 -3.09266 0.00001 -0.00095 0.00051 -0.00045 -3.09311 + D19 -3.05608 -0.00009 -0.00018 0.00054 0.00037 -3.05571 + D20 0.08942 -0.00005 -0.00118 0.00104 -0.00013 0.08929 + D21 -2.77952 -0.00010 0.00066 -0.00042 0.00024 -2.77928 + D22 0.33787 -0.00001 0.00062 -0.00046 0.00016 0.33803 + D23 0.32062 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9.786352 8.763443 9.894046 9.158438 + 37 H 5.155266 8.226483 7.596271 8.157999 7.300178 + 38 S 2.905517 5.028864 4.164789 5.281140 5.135372 + 39 C 7.127026 10.366968 9.512236 10.351761 9.425483 + 40 H 7.854640 11.102685 10.180501 11.110737 10.184670 + 41 H 7.189872 10.619750 9.965878 10.468660 9.351736 + 42 H 7.610295 10.628139 9.660721 10.698560 9.906020 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482372 0.000000 + 28 C 7.546893 7.605742 0.000000 + 29 C 7.380549 7.596548 1.394871 0.000000 + 30 C 8.604926 8.847796 2.405557 1.392582 0.000000 + 31 C 9.790355 9.938296 2.774012 2.412419 1.390978 + 32 C 9.935592 9.969706 2.429501 2.813194 2.426415 + 33 C 8.875441 8.858207 1.387316 2.408892 2.769388 + 34 H 6.785090 6.792040 1.084699 2.154533 3.391723 + 35 H 8.749794 9.094654 3.392574 2.153218 1.084937 + 36 H 10.729229 10.903315 3.859651 3.389985 2.140956 + 37 H 9.198669 9.086503 2.137861 3.387904 3.855456 + 38 S 5.943601 6.322126 2.795808 1.781215 2.724035 + 39 C 11.346610 11.319806 3.805016 4.317592 3.811892 + 40 H 12.078555 12.090080 4.584707 4.828607 4.024603 + 41 H 11.632160 11.382881 4.146207 4.823620 4.463208 + 42 H 11.566465 11.679474 4.154164 4.806336 4.431904 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393585 0.000000 + 33 C 2.391476 1.397989 0.000000 + 34 H 3.858672 3.407403 2.144969 0.000000 + 35 H 2.145829 3.402672 3.853993 4.294199 0.000000 + 36 H 1.085720 2.148608 3.380501 4.944327 2.456016 + 37 H 3.379025 2.151027 1.086129 2.456232 4.940009 + 38 S 4.030707 4.592433 4.075158 2.960641 2.841395 + 39 C 2.529935 1.504547 2.521124 4.665615 4.674314 + 40 H 2.635899 2.156044 3.428355 5.536829 4.694240 + 41 H 3.264188 2.154635 2.826426 4.885575 5.362691 + 42 H 3.238913 2.152355 2.844565 4.900818 5.312969 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283377 0.000000 + 38 S 4.863999 4.933235 0.000000 + 39 C 2.738640 2.719228 6.096944 0.000000 + 40 H 2.387010 3.778170 6.566756 1.092058 0.000000 + 41 H 3.519575 2.751005 6.572104 1.094293 1.771022 + 42 H 3.479399 2.791737 6.569456 1.094300 1.769239 + 41 42 + 41 H 0.000000 + 42 H 1.762862 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.777701 -1.430312 2.982254 + 2 6 0 -3.102266 -1.020162 2.876550 + 3 6 0 -3.656322 -0.778154 1.625842 + 4 6 0 -2.909440 -0.931396 0.457240 + 5 6 0 -1.575914 -1.306212 0.598293 + 6 6 0 -1.005230 -1.574956 1.835528 + 7 1 0 -1.339763 -1.636566 3.952709 + 8 1 0 -3.706972 -0.899929 3.768949 + 9 1 0 -4.690600 -0.468581 1.527748 + 10 1 0 0.028622 -1.888291 1.910372 + 11 53 0 -0.291285 -1.490730 -1.112839 + 12 6 0 -3.583078 -0.737796 -0.906089 + 13 8 0 -2.985966 -1.275205 -1.872209 + 14 8 0 -4.650637 -0.102864 -0.925778 + 15 6 0 1.772150 -1.039864 -0.793420 + 16 6 0 2.250564 -0.189623 0.127292 + 17 6 0 3.735500 0.017772 0.108580 + 18 6 0 4.287928 1.303287 0.090426 + 19 6 0 4.599781 -1.080549 0.081208 + 20 6 0 5.663837 1.483127 0.023412 + 21 1 0 3.633808 2.168245 0.119103 + 22 6 0 5.978180 -0.900505 0.020652 + 23 1 0 4.184101 -2.081601 0.115809 + 24 6 0 6.515506 0.381559 -0.010688 + 25 1 0 6.072900 2.487633 -0.002438 + 26 1 0 6.632381 -1.765884 0.005926 + 27 1 0 7.589961 0.523548 -0.054980 + 28 6 0 0.169995 2.069654 -0.688196 + 29 6 0 0.104361 1.620425 0.630723 + 30 6 0 -1.030609 1.896109 1.389095 + 31 6 0 -2.086016 2.611035 0.832484 + 32 6 0 -2.045055 3.047837 -0.490242 + 33 6 0 -0.898394 2.763397 -1.237660 + 34 1 0 1.046772 1.861016 -1.291772 + 35 1 0 -1.105515 1.536351 2.409903 + 36 1 0 -2.966063 2.810154 1.436353 + 37 1 0 -0.839416 3.092410 -2.271075 + 38 16 0 1.450044 0.771412 1.431375 + 39 6 0 -3.195809 3.793669 -1.109244 + 40 1 0 -3.998199 3.954998 -0.386240 + 41 1 0 -2.874033 4.769346 -1.486061 + 42 1 0 -3.609526 3.237773 -1.956185 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2619615 0.1130992 0.1019517 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.8718221345 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.8348663919 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.8294729726 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.57D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999999 0.001091 -0.000155 -0.000290 Ang= 0.13 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38535168. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3572. + Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2541 137. + Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3572. + Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3571 3570. + Error on total polarization charges = 0.06456 + SCF Done: E(RwB97XD) = -8316.25177904 A.U. after 12 cycles + NFock= 12 Conv=0.91D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.38 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000004093 -0.000003988 -0.000010807 + 2 6 -0.000003791 -0.000002598 -0.000008125 + 3 6 0.000032178 0.000004160 0.000016480 + 4 6 -0.000062706 -0.000059218 -0.000093060 + 5 6 0.000028450 -0.000083705 -0.000075292 + 6 6 -0.000052464 0.000042552 -0.000046991 + 7 1 -0.000004126 0.000000922 0.000010565 + 8 1 -0.000000820 0.000010854 0.000020014 + 9 1 -0.000000385 0.000014926 -0.000019701 + 10 1 0.000024565 0.000013663 0.000099079 + 11 53 0.000118836 -0.000026032 0.000062681 + 12 6 -0.000015243 -0.000025256 -0.000005556 + 13 8 0.000022582 0.000062795 0.000018797 + 14 8 -0.000106293 0.000059845 0.000045098 + 15 6 -0.000057948 0.000058713 -0.000059463 + 16 6 0.000017794 -0.000035260 0.000076298 + 17 6 0.000024076 -0.000012027 0.000005654 + 18 6 0.000004244 0.000013610 -0.000001998 + 19 6 -0.000012900 0.000001115 -0.000011070 + 20 6 0.000001220 0.000007352 -0.000000378 + 21 1 -0.000005078 -0.000000910 -0.000005835 + 22 6 0.000006070 -0.000008537 0.000007258 + 23 1 0.000000959 0.000003660 0.000006138 + 24 6 -0.000009118 0.000016872 -0.000000418 + 25 1 -0.000002706 0.000010782 -0.000006154 + 26 1 0.000001391 0.000010709 -0.000006333 + 27 1 -0.000000640 0.000007424 -0.000002678 + 28 6 0.000008630 0.000024522 0.000010697 + 29 6 0.000005900 0.000071132 -0.000005724 + 30 6 -0.000019118 0.000104142 0.000042461 + 31 6 0.000012626 -0.000129545 -0.000005787 + 32 6 0.000132073 0.000016452 -0.000018159 + 33 6 -0.000042959 -0.000001909 -0.000035740 + 34 1 0.000010156 -0.000020263 -0.000024464 + 35 1 -0.000007948 -0.000012870 0.000015380 + 36 1 0.000006781 -0.000006286 -0.000007050 + 37 1 -0.000000891 -0.000010160 0.000003125 + 38 16 -0.000027007 -0.000063599 0.000023411 + 39 6 -0.000005836 -0.000083145 -0.000004131 + 40 1 -0.000014135 0.000003955 -0.000003726 + 41 1 -0.000006181 -0.000002914 -0.000006265 + 42 1 0.000003853 0.000028064 0.000001769 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000132073 RMS 0.000038162 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000662639 RMS 0.000078856 + Search for a local minimum. + Step number 50 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 18 19 20 21 + 22 23 24 25 26 + 27 28 29 30 31 + 32 33 34 35 36 + 37 38 39 40 41 + 42 43 44 45 46 + 47 48 49 50 + DE= 5.42D-07 DEPred=-1.09D-06 R=-4.96D-01 + Trust test=-4.96D-01 RLast= 1.13D-02 DXMaxT set to 7.07D-02 + ITU= -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 + ITU= 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 + ITU= 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00002 0.00080 0.00588 0.00791 0.00896 + Eigenvalues --- 0.01418 0.01524 0.01653 0.01706 0.01759 + Eigenvalues --- 0.01779 0.01792 0.01823 0.01862 0.02071 + Eigenvalues --- 0.02155 0.02236 0.02317 0.02373 0.02414 + Eigenvalues --- 0.02499 0.02544 0.02606 0.02641 0.02719 + Eigenvalues --- 0.02794 0.02825 0.02870 0.02912 0.02951 + Eigenvalues --- 0.02957 0.03153 0.03805 0.04412 0.05636 + Eigenvalues --- 0.06217 0.07816 0.10546 0.10693 0.10941 + Eigenvalues --- 0.11165 0.11184 0.11375 0.11569 0.11755 + Eigenvalues --- 0.12003 0.12116 0.12230 0.12260 0.12361 + Eigenvalues --- 0.12474 0.12562 0.12933 0.13173 0.14184 + Eigenvalues --- 0.14353 0.15307 0.16599 0.17170 0.17712 + Eigenvalues --- 0.18710 0.18734 0.19225 0.19302 0.19394 + Eigenvalues --- 0.19518 0.19550 0.19606 0.20136 0.20437 + Eigenvalues --- 0.21461 0.22706 0.24603 0.24905 0.26041 + Eigenvalues --- 0.27950 0.28580 0.29453 0.30860 0.32359 + Eigenvalues --- 0.32891 0.33685 0.34190 0.34686 0.35780 + Eigenvalues --- 0.35991 0.36022 0.36099 0.36149 0.36162 + Eigenvalues --- 0.36240 0.36261 0.36281 0.36301 0.36434 + Eigenvalues --- 0.36472 0.36883 0.38745 0.39745 0.39905 + Eigenvalues --- 0.42254 0.42408 0.42543 0.42909 0.43483 + Eigenvalues --- 0.47170 0.47526 0.47706 0.47805 0.48020 + Eigenvalues --- 0.48217 0.51483 0.51631 0.51704 0.54854 + Eigenvalues --- 0.55331 0.65611 0.78674 0.85083 3.57406 + Eigenvalue 1 is 2.43D-05 Eigenvector: + D92 D91 D95 D90 D94 + 1 -0.42036 -0.41042 -0.40278 -0.40073 -0.39284 + D93 D77 D76 D30 D39 + 1 -0.38315 0.06400 0.06073 0.05168 0.05071 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 + RFO step: Lambda=-2.66269823D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + RFO-DIIS uses 7 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.11603 0.88397 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.06793088 RMS(Int)= 0.00073991 + Iteration 2 RMS(Cart)= 0.00191891 RMS(Int)= 0.00000346 + Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000343 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62792 -0.00003 -0.00001 0.00012 0.00011 2.62804 + R2 2.62707 0.00001 0.00000 -0.00075 -0.00075 2.62632 + R3 2.04938 0.00001 0.00000 0.00000 0.00001 2.04939 + R4 2.62517 -0.00003 -0.00002 -0.00029 -0.00030 2.62486 + R5 2.04972 0.00001 0.00001 0.00001 0.00002 2.04974 + R6 2.63679 -0.00001 0.00003 0.00027 0.00030 2.63709 + R7 2.04858 0.00000 -0.00000 -0.00006 -0.00006 2.04852 + R8 2.63118 0.00018 0.00001 -0.00000 0.00001 2.63120 + R9 2.89686 0.00005 0.00002 -0.00005 -0.00003 2.89682 + R10 2.62437 0.00003 -0.00000 0.00166 0.00165 2.62603 + R11 4.05842 0.00004 0.00006 0.00613 0.00619 4.06461 + R12 2.04635 0.00001 -0.00000 -0.00047 -0.00047 2.04588 + R13 4.03671 0.00002 0.00011 -0.00595 -0.00584 4.03087 + R14 2.37440 -0.00001 -0.00003 -0.00075 -0.00078 2.37363 + R15 2.34753 0.00013 0.00006 -0.00060 -0.00055 2.34698 + R16 2.53498 0.00004 -0.00001 -0.00174 -0.00175 2.53323 + R17 2.83358 0.00001 -0.00003 0.00066 0.00063 2.83421 + R18 3.41463 -0.00003 -0.00012 -0.00174 -0.00187 3.41277 + R19 2.64430 0.00001 0.00000 -0.00017 -0.00017 2.64413 + R20 2.64159 -0.00001 -0.00001 -0.00015 -0.00016 2.64143 + R21 2.62526 -0.00001 -0.00001 0.00005 0.00004 2.62531 + R22 2.05003 -0.00000 -0.00000 0.00005 0.00004 2.05007 + R23 2.62941 0.00001 0.00001 -0.00010 -0.00009 2.62932 + R24 2.04937 -0.00000 -0.00000 0.00000 0.00000 2.04937 + R25 2.63205 -0.00001 0.00000 -0.00019 -0.00019 2.63187 + R26 2.05019 0.00000 0.00000 -0.00005 -0.00005 2.05014 + R27 2.62760 0.00002 0.00000 0.00010 0.00011 2.62770 + R28 2.05022 -0.00000 -0.00000 -0.00005 -0.00005 2.05017 + R29 2.04979 0.00000 -0.00000 -0.00001 -0.00001 2.04978 + R30 2.63592 -0.00000 -0.00003 -0.00149 -0.00152 2.63441 + R31 2.62165 -0.00003 -0.00001 0.00202 0.00201 2.62365 + R32 2.04978 0.00002 0.00000 0.00005 0.00006 2.04984 + R33 2.63160 -0.00003 0.00001 0.00154 0.00154 2.63314 + R34 3.36601 -0.00008 0.00007 0.00014 0.00020 3.36621 + R35 2.62857 -0.00014 -0.00004 -0.00179 -0.00183 2.62674 + R36 2.05023 0.00002 -0.00000 0.00014 0.00014 2.05037 + R37 2.63349 0.00001 0.00004 0.00192 0.00196 2.63545 + R38 2.05171 -0.00001 0.00000 -0.00011 -0.00011 2.05161 + R39 2.64182 -0.00003 -0.00004 -0.00119 -0.00123 2.64058 + R40 2.84318 -0.00001 0.00001 0.00087 0.00088 2.84406 + R41 2.05249 -0.00001 -0.00001 -0.00016 -0.00017 2.05232 + R42 2.06369 0.00001 0.00002 0.00031 0.00033 2.06403 + R43 2.06791 -0.00000 -0.00007 -0.00013 -0.00020 2.06771 + R44 2.06793 -0.00001 0.00003 -0.00067 -0.00064 2.06728 + A1 2.09122 0.00003 -0.00001 -0.00012 -0.00013 2.09109 + A2 2.10452 -0.00002 0.00000 0.00051 0.00052 2.10504 + A3 2.08744 -0.00000 0.00000 -0.00039 -0.00039 2.08705 + A4 2.09405 -0.00001 -0.00004 -0.00065 -0.00069 2.09336 + A5 2.09575 0.00000 0.00001 0.00069 0.00071 2.09645 + A6 2.09332 0.00001 0.00002 -0.00003 -0.00001 2.09331 + A7 2.11930 0.00005 0.00005 0.00065 0.00071 2.12000 + A8 2.10800 -0.00000 0.00003 0.00047 0.00050 2.10850 + A9 2.05587 -0.00005 -0.00009 -0.00113 -0.00122 2.05465 + A10 2.04584 -0.00002 -0.00002 0.00061 0.00058 2.04642 + A11 2.08949 -0.00016 -0.00008 -0.00141 -0.00149 2.08800 + A12 2.14714 0.00019 0.00011 0.00092 0.00104 2.14818 + A13 2.13638 -0.00006 -0.00004 -0.00211 -0.00215 2.13423 + A14 2.11215 -0.00003 0.00007 0.00233 0.00241 2.11456 + A15 2.03464 0.00009 -0.00004 -0.00021 -0.00025 2.03439 + A16 2.07876 0.00002 0.00005 0.00144 0.00149 2.08025 + A17 2.09855 -0.00009 -0.00012 -0.00338 -0.00350 2.09505 + A18 2.10586 0.00007 0.00007 0.00195 0.00201 2.10787 + A19 2.02699 0.00066 0.00067 0.01100 0.01167 2.03865 + A20 2.00532 0.00002 0.00002 0.00163 0.00165 2.00698 + A21 2.04461 -0.00003 -0.00013 -0.00154 -0.00167 2.04294 + A22 2.23295 0.00001 0.00012 -0.00011 0.00000 2.23295 + A23 2.19064 0.00033 0.00005 0.01137 0.01142 2.20207 + A24 2.01782 -0.00014 -0.00020 -0.00183 -0.00204 2.01578 + A25 2.31101 0.00004 -0.00024 0.00258 0.00235 2.31336 + A26 1.95430 0.00010 0.00045 -0.00078 -0.00032 1.95398 + A27 2.11553 -0.00006 -0.00015 -0.00063 -0.00078 2.11475 + A28 2.09886 0.00005 0.00010 0.00026 0.00037 2.09923 + A29 2.06857 0.00001 0.00003 0.00036 0.00039 2.06896 + A30 2.10663 0.00001 -0.00001 -0.00017 -0.00018 2.10645 + A31 2.08759 -0.00001 -0.00003 0.00047 0.00044 2.08803 + A32 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+ 10 H 1.082632 2.467064 4.285838 4.941524 0.000000 + 11 I 3.038186 5.177584 5.992063 5.235942 3.070874 + 12 C 3.855516 5.426444 4.678371 2.684551 4.724540 + 13 O 4.218437 6.065698 5.698596 3.883715 4.883081 + 14 O 4.801765 6.089451 4.850912 2.476781 5.754610 + 15 C 3.891649 5.740092 7.150025 6.893204 3.372486 + 16 C 3.968556 5.486206 7.046794 7.099195 3.370490 + 17 C 5.343081 6.646603 8.388250 8.574961 4.611058 + 18 C 6.314541 7.488141 9.100021 9.264774 5.685056 + 19 C 5.962382 7.207756 9.159777 9.455042 5.076243 + 20 C 7.606929 8.687195 10.408325 10.647962 6.901632 + 21 H 6.229666 7.374964 8.758805 8.831106 5.758842 + 22 C 7.318280 8.446275 10.460925 10.815640 6.410159 + 23 H 5.566030 6.846089 8.857994 9.175146 4.623178 + 24 C 8.050413 9.121719 11.035317 11.362161 7.218481 + 25 H 8.408935 9.422852 11.044264 11.261238 7.766446 + 26 H 7.934851 9.017106 11.127428 11.540340 6.970080 + 27 H 9.112995 10.124695 12.077590 12.441741 8.261430 + 28 C 4.520719 6.052221 6.505459 5.803160 4.696261 + 29 C 3.561887 4.820589 5.490276 5.276025 3.713301 + 30 C 3.482015 4.300791 4.487333 4.375335 3.939781 + 31 C 4.395499 5.210161 4.733401 4.056334 5.048462 + 32 C 5.212058 6.373569 5.879743 4.715749 5.821584 + 33 C 5.238629 6.711475 6.657441 5.544642 5.643185 + 34 H 5.011319 6.679417 7.371934 6.677460 4.997009 + 35 H 3.183425 3.481797 3.821182 4.298103 3.629877 + 36 H 4.788965 5.239163 4.320254 3.718118 5.555542 + 37 H 6.127884 7.718610 7.614495 6.282673 6.505752 + 38 S 3.450354 4.490615 5.930164 6.293749 3.080823 + 39 C 6.431829 7.512355 6.592688 5.070983 7.148286 + 40 H 6.560701 7.377982 6.153084 4.671767 7.371961 + 41 H 7.334593 8.393847 7.562436 6.145358 7.977044 + 42 H 6.611556 7.884181 6.904758 5.061208 7.355917 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.390695 0.000000 + 13 O 2.823177 1.256069 0.000000 + 14 O 4.583534 1.241969 2.244643 0.000000 + 15 C 2.133044 5.359983 4.887312 6.478416 0.000000 + 16 C 3.118008 5.955356 5.722527 6.977506 1.340529 + 17 C 4.470102 7.427125 7.130358 8.439101 2.403591 + 18 C 5.499646 8.182684 7.962838 9.080825 3.548272 + 19 C 5.045024 8.253498 7.838154 9.351025 2.956595 + 20 C 6.751540 9.542631 9.269239 10.450041 4.707136 + 21 H 5.512323 7.834044 7.724329 8.623353 3.819643 + 22 C 6.390218 9.606525 9.166057 10.688712 4.282490 + 23 H 4.668884 7.960115 7.489919 9.118422 2.775719 + 24 C 7.139490 10.191305 9.815993 11.191355 5.009915 + 25 H 7.587204 10.202625 9.977852 11.034296 5.616350 + 26 H 7.007812 10.309381 9.807928 11.435213 4.974410 + 27 H 8.196210 11.265490 10.870738 12.261832 6.065699 + 28 C 3.599883 4.614596 4.707705 5.198183 3.492902 + 29 C 3.614408 4.648403 4.952854 5.289601 3.454587 + 30 C 4.345439 4.413092 5.056910 4.817233 4.635093 + 31 C 4.960772 4.144156 4.937011 4.202648 5.588468 + 32 C 4.962309 4.104299 4.691500 4.079971 5.630957 + 33 C 4.308758 4.336740 4.559486 4.613821 4.679578 + 34 H 3.548997 5.201172 5.043462 5.899885 2.996881 + 35 H 4.796886 4.859347 5.595428 5.273653 5.045709 + 36 H 5.767854 4.438410 5.419879 4.261792 6.540234 + 37 H 4.744127 4.762416 4.797618 4.970135 5.109999 + 38 S 3.842094 5.782112 5.935670 6.622625 2.886602 + 39 C 6.098267 4.549467 5.198447 4.122659 6.977531 + 40 H 6.662741 4.714619 5.568813 4.094500 7.658616 + 41 H 6.874206 5.587278 6.142983 5.176624 7.533772 + 42 H 5.918635 4.117592 4.638261 3.605776 7.015941 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499799 0.000000 + 18 C 2.525721 1.399214 0.000000 + 19 C 2.513390 1.397786 2.404294 0.000000 + 20 C 3.802333 2.423244 1.389252 2.776471 0.000000 + 21 H 2.733338 2.153109 1.084850 3.389815 2.144537 + 22 C 3.796513 2.424672 2.778197 1.391378 2.404293 + 23 H 2.705721 2.146665 3.386611 1.084479 3.860913 + 24 C 4.305164 2.805886 2.412760 2.411723 1.392724 + 25 H 4.668075 3.402135 2.144108 3.861336 1.084887 + 26 H 4.658625 3.403210 3.863038 2.146254 3.390320 + 27 H 5.389813 3.890580 3.395852 3.396018 2.153211 + 28 C 3.181013 4.206612 4.288782 5.501798 5.601125 + 29 C 2.856625 4.008336 4.234655 5.278006 5.598637 + 30 C 4.098242 5.281937 5.497124 6.506545 6.832286 + 31 C 5.224503 6.419446 6.542269 7.683443 7.863021 + 32 C 5.430622 6.568085 6.602536 7.860088 7.889538 + 33 C 4.538867 5.571311 5.574440 6.854758 6.831169 + 34 H 2.764857 3.572227 3.620607 4.826821 4.872228 + 35 H 4.418687 5.565504 5.855010 6.693894 7.152805 + 36 H 6.174032 7.383162 7.515763 8.623077 8.824862 + 37 H 5.115432 6.027345 5.957627 7.268332 7.122252 + 38 S 1.805958 2.745218 3.181268 3.895582 4.497986 + 39 C 6.880947 8.004478 7.987434 9.292588 9.233399 + 40 H 7.523006 8.702261 8.724485 9.984547 9.994086 + 41 H 7.347453 8.328416 8.133803 9.658768 9.292938 + 42 H 7.124297 8.296208 8.383090 9.518854 9.637293 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863028 0.000000 + 23 H 4.285477 2.150248 0.000000 + 24 C 3.392940 1.390520 3.394099 0.000000 + 25 H 2.462606 3.389590 4.945780 2.152073 0.000000 + 26 H 4.947870 1.084905 2.471243 2.150716 4.290176 + 27 H 4.287712 2.152126 4.291584 1.084695 2.482268 + 28 C 3.593030 6.579131 5.834050 6.626038 5.992424 + 29 C 3.612290 6.425805 5.537566 6.565781 6.068270 + 30 C 4.826880 7.669033 6.692516 7.815152 7.244506 + 31 C 5.768506 8.836808 7.880768 8.920949 8.185406 + 32 C 5.783077 8.970816 8.111052 8.988833 8.154617 + 33 C 4.795583 7.913615 7.163844 7.908243 7.114930 + 34 H 3.031953 5.828171 5.228514 5.851835 5.293867 + 35 H 5.274911 7.854642 6.815909 8.060285 7.599911 + 36 H 6.738437 9.786405 8.782363 9.881508 9.128421 + 37 H 5.195672 8.253524 7.607779 8.193936 7.347129 + 38 S 2.902278 5.029213 4.165947 5.280706 5.133478 + 39 C 7.131122 10.385757 9.538385 10.364183 9.427353 + 40 H 7.866347 11.113368 10.188287 11.122714 10.197899 + 41 H 7.204297 10.655912 10.010295 10.496541 9.364512 + 42 H 7.599773 10.643187 9.692340 10.701060 9.889546 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482401 0.000000 + 28 C 7.561276 7.632247 0.000000 + 29 C 7.385441 7.601148 1.394067 0.000000 + 30 C 8.607238 8.838196 2.405348 1.393399 0.000000 + 31 C 9.796954 9.931159 2.774076 2.412574 1.390012 + 32 C 9.951112 9.978410 2.430496 2.814297 2.426842 + 33 C 8.894979 8.884348 1.388377 2.408924 2.768739 + 34 H 6.804642 6.838564 1.084729 2.154448 3.392110 + 35 H 8.745080 9.073021 3.391900 2.153414 1.085011 + 36 H 10.733314 10.886992 3.859645 3.389991 2.139789 + 37 H 9.223026 9.125050 2.137910 3.387237 3.854698 + 38 S 5.944662 6.321999 2.800197 1.781322 2.719456 + 39 C 11.367755 11.330592 3.807946 4.319245 3.811546 + 40 H 12.088924 12.102605 4.583614 4.825540 4.019478 + 41 H 11.671726 11.408916 4.179343 4.828066 4.442099 + 42 H 11.585995 11.678463 4.133832 4.809374 4.453268 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394623 0.000000 + 33 C 2.390942 1.397337 0.000000 + 34 H 3.858755 3.407824 2.145538 0.000000 + 35 H 2.145346 3.403402 3.853303 4.294144 0.000000 + 36 H 1.085664 2.149462 3.379972 4.944342 2.455198 + 37 H 3.378926 2.150614 1.086039 2.455357 4.939182 + 38 S 4.026503 4.592739 4.078467 2.969838 2.832967 + 39 C 2.529796 1.505014 2.523294 4.668351 4.673846 + 40 H 2.632385 2.154528 3.427331 5.535696 4.688210 + 41 H 3.234761 2.158156 2.871265 4.931833 5.330373 + 42 H 3.266503 2.151075 2.811521 4.868683 5.344428 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283510 0.000000 + 38 S 4.857785 4.937383 0.000000 + 39 C 2.737486 2.723059 6.097596 0.000000 + 40 H 2.382771 3.779672 6.561501 1.092235 0.000000 + 41 H 3.466894 2.829604 6.571952 1.094186 1.769925 + 42 H 3.525002 2.731485 6.576225 1.093960 1.766806 + 41 42 + 41 H 0.000000 + 42 H 1.766298 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.856075 -1.167545 3.044643 + 2 6 0 -3.172274 -0.754324 2.868848 + 3 6 0 -3.691487 -0.620051 1.587536 + 4 6 0 -2.918574 -0.886833 0.456687 + 5 6 0 -1.592499 -1.257454 0.663715 + 6 6 0 -1.057347 -1.420436 1.935773 + 7 1 0 -1.444553 -1.291645 4.040318 + 8 1 0 -3.797406 -0.547103 3.730704 + 9 1 0 -4.719040 -0.310487 1.434486 + 10 1 0 -0.030169 -1.735752 2.068341 + 11 53 0 -0.262334 -1.602982 -0.990865 + 12 6 0 -3.558485 -0.809895 -0.934167 + 13 8 0 -2.952292 -1.444161 -1.833024 + 14 8 0 -4.613274 -0.162113 -1.035584 + 15 6 0 1.788698 -1.095383 -0.698482 + 16 6 0 2.262229 -0.174708 0.153072 + 17 6 0 3.745380 0.043639 0.108532 + 18 6 0 4.284870 1.329547 -0.006326 + 19 6 0 4.619763 -1.046009 0.152454 + 20 6 0 5.658383 1.516629 -0.098433 + 21 1 0 3.622838 2.188527 -0.033997 + 22 6 0 5.995699 -0.858191 0.066109 + 23 1 0 4.213761 -2.045754 0.260935 + 24 6 0 6.520252 0.423233 -0.061733 + 25 1 0 6.057329 2.520374 -0.200013 + 26 1 0 6.658094 -1.716457 0.106510 + 27 1 0 7.592813 0.571380 -0.126767 + 28 6 0 0.121340 1.971832 -0.810154 + 29 6 0 0.098492 1.648578 0.545725 + 30 6 0 -1.008660 2.005084 1.312980 + 31 6 0 -2.073405 2.682631 0.730416 + 32 6 0 -2.071778 3.003308 -0.626837 + 33 6 0 -0.957595 2.631141 -1.383566 + 34 1 0 0.973000 1.695936 -1.422685 + 35 1 0 -1.054166 1.734236 2.362656 + 36 1 0 -2.929551 2.947398 1.343261 + 37 1 0 -0.930274 2.863406 -2.444125 + 38 16 0 1.462423 0.872162 1.388329 + 39 6 0 -3.232907 3.715712 -1.266624 + 40 1 0 -4.045549 3.863903 -0.552040 + 41 1 0 -2.934725 4.696079 -1.650306 + 42 1 0 -3.627057 3.136578 -2.106861 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2619170 0.1131142 0.1012940 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.5083862338 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.4714175563 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.4660016952 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.15D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.84D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999439 0.033396 0.002082 -0.001669 Ang= 3.84 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38234700. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.10D-14 for 722. + Iteration 1 A*A^-1 deviation from orthogonality is 7.52D-15 for 2472 134. + Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 874. + Iteration 1 A^-1*A deviation from orthogonality is 2.45D-14 for 3003 2555. + Error on total polarization charges = 0.06443 + SCF Done: E(RwB97XD) = -8316.25178548 A.U. after 16 cycles + NFock= 16 Conv=0.32D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000143768 0.000077614 0.000059700 + 2 6 -0.000068590 -0.000011656 -0.000067754 + 3 6 -0.000020468 -0.000142449 0.000012449 + 4 6 0.000220715 0.000451157 -0.000143686 + 5 6 0.000506798 -0.000521905 0.000191392 + 6 6 -0.000163308 0.000047747 -0.000448453 + 7 1 -0.000049662 0.000013995 0.000044083 + 8 1 0.000019995 -0.000016355 0.000009506 + 9 1 -0.000022085 0.000020731 0.000071537 + 10 1 0.000275258 0.000244781 -0.000152942 + 11 53 -0.000490316 -0.000068753 0.000857407 + 12 6 0.000237273 -0.000276145 -0.000153482 + 13 8 0.000442181 -0.000177544 -0.000113289 + 14 8 -0.000931972 0.000399614 0.000162853 + 15 6 -0.000136603 -0.000086446 -0.000569504 + 16 6 0.000315067 0.000166100 0.000252483 + 17 6 -0.000129343 0.000039055 0.000072659 + 18 6 0.000081401 0.000104564 -0.000015891 + 19 6 -0.000026453 0.000032236 -0.000112612 + 20 6 -0.000028437 -0.000008214 0.000019680 + 21 1 -0.000034196 -0.000049370 0.000006348 + 22 6 0.000027286 -0.000051392 0.000060345 + 23 1 0.000016817 -0.000019742 0.000040474 + 24 6 0.000027028 0.000026337 -0.000056710 + 25 1 0.000021066 0.000020871 0.000012000 + 26 1 0.000017857 0.000005001 -0.000014387 + 27 1 0.000011581 -0.000006925 0.000009558 + 28 6 0.000135892 0.000361922 -0.000026593 + 29 6 -0.000031941 -0.000140149 0.000560899 + 30 6 0.000259707 -0.000172760 -0.000117541 + 31 6 -0.000100333 0.000381504 -0.000200885 + 32 6 0.000169833 -0.000443788 0.000350495 + 33 6 0.000081504 -0.000035698 -0.000098191 + 34 1 0.000000865 0.000073289 0.000089364 + 35 1 0.000048505 0.000335020 0.000179792 + 36 1 -0.000093005 -0.000052190 -0.000048834 + 37 1 -0.000067720 -0.000013779 -0.000086104 + 38 16 -0.000494376 -0.000285168 -0.000403112 + 39 6 -0.000393516 -0.001227931 -0.000006941 + 40 1 0.000106625 0.000222888 0.000184888 + 41 1 0.000270343 0.000091096 -0.000250003 + 42 1 0.000132495 0.000692838 -0.000160999 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001227931 RMS 0.000261360 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001024962 RMS 0.000225344 + Search for a local minimum. + Step number 51 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 18 19 21 + 23 26 27 29 30 + 31 32 33 34 35 + 36 37 38 39 40 + 41 42 43 44 45 + 46 47 48 49 50 + 51 + DE= -6.44D-06 DEPred=-1.62D-05 R= 3.98D-01 + Trust test= 3.98D-01 RLast= 2.53D-01 DXMaxT set to 7.07D-02 + ITU= 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 + ITU= -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 + ITU= 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00002 0.00131 0.00275 0.00733 0.00979 + Eigenvalues --- 0.01279 0.01518 0.01695 0.01751 0.01762 + Eigenvalues --- 0.01784 0.01814 0.01856 0.01997 0.02092 + Eigenvalues --- 0.02138 0.02230 0.02318 0.02384 0.02417 + Eigenvalues --- 0.02479 0.02530 0.02544 0.02674 0.02713 + Eigenvalues --- 0.02803 0.02840 0.02875 0.02898 0.02922 + Eigenvalues --- 0.02957 0.03201 0.03625 0.05182 0.05629 + Eigenvalues --- 0.06715 0.07550 0.10542 0.10695 0.11085 + Eigenvalues --- 0.11124 0.11192 0.11379 0.11570 0.11756 + Eigenvalues --- 0.11898 0.12128 0.12229 0.12280 0.12300 + Eigenvalues --- 0.12473 0.12563 0.12776 0.12953 0.13379 + Eigenvalues --- 0.14572 0.15286 0.16908 0.17258 0.18233 + Eigenvalues --- 0.18612 0.18775 0.19249 0.19327 0.19422 + Eigenvalues --- 0.19485 0.19655 0.19721 0.20256 0.20434 + Eigenvalues --- 0.21703 0.22151 0.24393 0.24853 0.25869 + Eigenvalues --- 0.27594 0.28419 0.29399 0.30845 0.32314 + Eigenvalues --- 0.32702 0.33767 0.34156 0.34681 0.35721 + Eigenvalues --- 0.36006 0.36042 0.36070 0.36113 0.36166 + Eigenvalues --- 0.36240 0.36269 0.36286 0.36306 0.36427 + Eigenvalues --- 0.36455 0.37064 0.37900 0.38819 0.39982 + Eigenvalues --- 0.42258 0.42344 0.42539 0.42937 0.43307 + Eigenvalues --- 0.47244 0.47475 0.47730 0.47805 0.48018 + Eigenvalues --- 0.48470 0.51329 0.51679 0.51721 0.54943 + Eigenvalues --- 0.57484 0.67122 0.79402 0.83792 3.42728 + Eigenvalue 1 is 2.21D-05 Eigenvector: + D92 D91 D95 D90 D94 + 1 -0.40785 -0.40592 -0.40064 -0.39947 -0.39870 + D93 D77 D76 D39 D38 + 1 -0.39225 0.10827 0.10104 0.04446 0.03912 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 + RFO step: Lambda=-1.23391376D-04. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + RFO-DIIS uses 7 points instead of 10 + DidBck=T Rises=F RFO-DIIS coefs: 0.12311 -2.00000 2.00379 -1.79979 0.45169 + RFO-DIIS coefs: 0.72461 1.49659 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.02384587 RMS(Int)= 0.00044703 + Iteration 2 RMS(Cart)= 0.00056005 RMS(Int)= 0.00000367 + Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000366 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62804 0.00009 -0.00008 0.00016 0.00008 2.62811 + R2 2.62632 0.00020 0.00068 0.00018 0.00087 2.62719 + R3 2.04939 0.00000 0.00000 0.00003 0.00004 2.04943 + R4 2.62486 -0.00002 0.00021 0.00009 0.00030 2.62516 + R5 2.04974 -0.00000 0.00003 0.00001 0.00003 2.04978 + R6 2.63709 0.00005 -0.00005 -0.00001 -0.00005 2.63703 + R7 2.04852 0.00003 0.00002 0.00019 0.00021 2.04873 + R8 2.63120 0.00007 -0.00010 0.00052 0.00042 2.63162 + R9 2.89682 0.00019 -0.00011 0.00005 -0.00006 2.89676 + R10 2.62603 -0.00064 -0.00156 -0.00015 -0.00171 2.62432 + R11 4.06461 -0.00065 -0.00485 -0.00042 -0.00527 4.05934 + R12 2.04588 0.00023 0.00040 -0.00007 0.00033 2.04621 + R13 4.03087 0.00011 0.00311 -0.00551 -0.00241 4.02846 + R14 2.37363 0.00031 0.00052 0.00034 0.00086 2.37449 + R15 2.34698 0.00102 0.00069 0.00048 0.00117 2.34815 + R16 2.53323 0.00038 0.00148 -0.00084 0.00064 2.53388 + R17 2.83421 0.00001 -0.00074 0.00044 -0.00030 2.83391 + R18 3.41277 -0.00003 0.00048 0.00182 0.00230 3.41507 + R19 2.64413 0.00007 0.00011 -0.00001 0.00011 2.64424 + R20 2.64143 0.00005 0.00021 -0.00009 0.00012 2.64155 + R21 2.62531 0.00001 -0.00003 0.00007 0.00004 2.62535 + R22 2.05007 -0.00001 -0.00010 0.00014 0.00004 2.05010 + R23 2.62932 0.00006 0.00005 0.00004 0.00009 2.62941 + R24 2.04937 -0.00000 -0.00002 0.00008 0.00006 2.04943 + R25 2.63187 0.00003 0.00013 0.00008 0.00021 2.63207 + R26 2.05014 0.00003 0.00004 -0.00000 0.00004 2.05018 + R27 2.62770 0.00003 -0.00005 0.00002 -0.00002 2.62768 + R28 2.05017 0.00001 0.00003 0.00003 0.00006 2.05023 + R29 2.04978 0.00001 0.00000 0.00000 0.00001 2.04978 + R30 2.63441 0.00008 0.00078 0.00016 0.00094 2.63535 + R31 2.62365 -0.00041 -0.00152 -0.00007 -0.00160 2.62206 + R32 2.04984 -0.00005 -0.00006 -0.00011 -0.00016 2.04968 + R33 2.63314 -0.00015 -0.00090 0.00008 -0.00082 2.63232 + R34 3.36621 -0.00047 0.00011 -0.00180 -0.00169 3.36452 + R35 2.62674 0.00014 0.00120 -0.00038 0.00082 2.62756 + R36 2.05037 -0.00008 -0.00023 0.00005 -0.00018 2.05019 + R37 2.63545 -0.00033 -0.00106 -0.00031 -0.00137 2.63409 + R38 2.05161 0.00005 0.00016 0.00015 0.00031 2.05192 + R39 2.64058 -0.00016 0.00053 -0.00065 -0.00011 2.64047 + R40 2.84406 -0.00019 -0.00050 -0.00008 -0.00057 2.84349 + R41 2.05232 0.00006 0.00010 0.00018 0.00028 2.05259 + R42 2.06403 -0.00000 -0.00012 -0.00003 -0.00015 2.06387 + R43 2.06771 0.00011 -0.00011 0.00004 -0.00006 2.06765 + R44 2.06728 -0.00001 0.00046 0.00010 0.00056 2.06784 + A1 2.09109 0.00004 0.00010 0.00030 0.00040 2.09149 + A2 2.10504 -0.00008 -0.00045 -0.00055 -0.00100 2.10404 + A3 2.08705 0.00004 0.00036 0.00025 0.00060 2.08765 + A4 2.09336 0.00005 0.00049 0.00044 0.00093 2.09429 + A5 2.09645 -0.00005 -0.00061 -0.00032 -0.00094 2.09552 + A6 2.09331 0.00000 0.00011 -0.00012 -0.00000 2.09331 + A7 2.12000 -0.00013 -0.00052 -0.00064 -0.00116 2.11885 + A8 2.10850 0.00001 -0.00031 -0.00027 -0.00058 2.10792 + A9 2.05465 0.00012 0.00084 0.00092 0.00176 2.05641 + A10 2.04642 -0.00012 -0.00058 0.00014 -0.00043 2.04599 + A11 2.08800 0.00030 0.00133 0.00124 0.00256 2.09056 + A12 2.14818 -0.00019 -0.00088 -0.00139 -0.00228 2.14590 + A13 2.13423 0.00039 0.00184 0.00056 0.00240 2.13664 + A14 2.11456 -0.00048 -0.00201 -0.00219 -0.00420 2.11036 + A15 2.03439 0.00009 0.00015 0.00163 0.00178 2.03617 + A16 2.08025 -0.00023 -0.00118 -0.00076 -0.00194 2.07831 + A17 2.09505 0.00037 0.00240 0.00096 0.00336 2.09842 + A18 2.10787 -0.00015 -0.00123 -0.00020 -0.00143 2.10645 + A19 2.03865 0.00093 -0.00642 0.00143 -0.00499 2.03366 + A20 2.00698 -0.00063 -0.00143 -0.00195 -0.00338 2.00359 + A21 2.04294 0.00037 0.00057 0.00189 0.00246 2.04540 + A22 2.23295 0.00026 0.00088 0.00007 0.00095 2.23390 + A23 2.20207 -0.00005 -0.00835 0.00468 -0.00367 2.19840 + A24 2.01578 0.00023 0.00040 0.00142 0.00182 2.01760 + A25 2.31336 -0.00028 -0.00329 0.00266 -0.00063 2.31273 + A26 1.95398 0.00005 0.00295 -0.00410 -0.00115 1.95283 + A27 2.11475 -0.00005 0.00030 -0.00035 -0.00005 2.11469 + A28 2.09923 0.00009 -0.00009 0.00050 0.00042 2.09964 + A29 2.06896 -0.00004 -0.00027 -0.00013 -0.00040 2.06856 + A30 2.10645 0.00004 0.00014 0.00006 0.00020 2.10664 + A31 2.08803 -0.00008 -0.00051 -0.00005 -0.00056 2.08747 + A32 2.08865 0.00004 0.00036 -0.00000 0.00036 2.08902 + A33 2.10764 0.00000 0.00017 0.00014 0.00032 2.10796 + A34 2.08013 0.00001 0.00031 -0.00013 0.00018 2.08031 + A35 2.09540 -0.00001 -0.00049 -0.00002 -0.00051 2.09489 + A36 2.09943 -0.00001 0.00002 0.00006 0.00008 2.09951 + A37 2.08790 0.00001 0.00003 -0.00002 0.00001 2.08791 + A38 2.09585 -0.00001 -0.00006 -0.00004 -0.00009 2.09576 + A39 2.09804 0.00001 -0.00003 0.00002 -0.00001 2.09803 + A40 2.08826 0.00001 0.00009 -0.00006 0.00003 2.08829 + A41 2.09686 -0.00002 -0.00006 0.00004 -0.00002 2.09684 + A42 2.08571 -0.00000 -0.00004 -0.00013 -0.00017 2.08553 + A43 2.09799 0.00000 0.00006 0.00002 0.00008 2.09807 + A44 2.09947 0.00000 -0.00002 0.00011 0.00009 2.09956 + A45 2.09332 -0.00002 0.00003 0.00022 0.00025 2.09357 + A46 2.09799 0.00002 -0.00086 0.00008 -0.00078 2.09721 + A47 2.09175 0.00000 0.00080 -0.00029 0.00051 2.09226 + A48 2.08202 0.00015 0.00038 -0.00022 0.00015 2.08217 + A49 2.15146 -0.00082 -0.00585 0.00075 -0.00509 2.14638 + A50 2.04817 0.00067 0.00556 -0.00044 0.00514 2.05330 + A51 2.09737 -0.00020 -0.00021 -0.00019 -0.00040 2.09698 + A52 2.09689 0.00020 0.00047 0.00073 0.00122 2.09811 + A53 2.08864 0.00000 -0.00018 -0.00063 -0.00079 2.08785 + A54 2.11655 -0.00009 -0.00079 0.00027 -0.00053 2.11602 + A55 2.07871 0.00008 0.00045 0.00029 0.00075 2.07946 + A56 2.08772 0.00001 0.00034 -0.00055 -0.00021 2.08751 + A57 2.05638 0.00028 0.00110 0.00017 0.00127 2.05765 + A58 2.11959 0.00024 0.00245 0.00108 0.00354 2.12312 + A59 2.10718 -0.00053 -0.00358 -0.00126 -0.00483 2.10235 + A60 2.12053 -0.00012 -0.00057 -0.00023 -0.00081 2.11972 + A61 2.07754 0.00010 0.00123 0.00018 0.00142 2.07896 + A62 2.08512 0.00002 -0.00066 0.00005 -0.00061 2.08451 + A63 1.84234 -0.00086 -0.00709 0.00425 -0.00284 1.83950 + A64 1.93919 0.00016 0.00270 0.00092 0.00363 1.94282 + A65 1.94221 -0.00057 -0.00328 -0.00098 -0.00426 1.93795 + A66 1.93252 0.00052 0.00183 -0.00097 0.00087 1.93339 + A67 1.88663 0.00009 0.00137 0.00091 0.00227 1.88890 + A68 1.88206 0.00018 0.00339 -0.00010 0.00330 1.88535 + A69 1.87883 -0.00038 -0.00613 0.00026 -0.00587 1.87296 + D1 0.02109 -0.00005 -0.00145 0.00005 -0.00140 0.01970 + D2 -3.13213 -0.00003 -0.00194 -0.00011 -0.00205 -3.13418 + D3 -3.12403 -0.00004 -0.00117 -0.00087 -0.00203 -3.12606 + D4 0.00594 -0.00002 -0.00167 -0.00102 -0.00269 0.00325 + D5 -0.00230 0.00004 0.00007 0.00049 0.00057 -0.00173 + D6 3.13429 -0.00007 -0.00084 0.00158 0.00074 3.13503 + D7 -3.14040 0.00003 -0.00020 0.00140 0.00120 -3.13920 + D8 -0.00381 -0.00007 -0.00111 0.00249 0.00138 -0.00244 + D9 -0.00411 0.00000 -0.00044 -0.00106 -0.00151 -0.00561 + D10 3.12863 0.00001 0.00086 0.00064 0.00149 3.13012 + D11 -3.13409 -0.00002 0.00005 -0.00090 -0.00085 -3.13494 + D12 -0.00135 -0.00001 0.00135 0.00080 0.00215 0.00080 + D13 -0.03070 0.00006 0.00362 0.00147 0.00508 -0.02561 + D14 3.07517 -0.00011 -0.00003 0.00100 0.00097 3.07613 + D15 3.11949 0.00005 0.00236 -0.00017 0.00218 3.12167 + D16 -0.05784 -0.00012 -0.00129 -0.00064 -0.00193 -0.05977 + D17 0.05042 -0.00005 -0.00501 -0.00089 -0.00590 0.04451 + D18 -3.08845 -0.00007 -0.00121 0.00056 -0.00064 -3.08909 + D19 -3.05411 0.00011 -0.00128 -0.00047 -0.00176 -3.05587 + D20 0.09021 0.00010 0.00252 0.00098 0.00350 0.09372 + D21 -2.77278 0.00005 -0.00318 0.00077 -0.00242 -2.77519 + D22 0.34381 0.00004 -0.00244 0.00094 -0.00149 0.34232 + D23 0.33090 -0.00013 -0.00704 0.00031 -0.00673 0.32417 + D24 -2.83569 -0.00014 -0.00629 0.00048 -0.00581 -2.84150 + D25 -0.03461 0.00001 0.00326 -0.00005 0.00320 -0.03141 + D26 3.11202 0.00011 0.00416 -0.00115 0.00301 3.11503 + D27 3.10437 0.00002 -0.00041 -0.00144 -0.00186 3.10251 + D28 -0.03219 0.00013 0.00049 -0.00254 -0.00205 -0.03423 + D29 2.56302 0.00047 0.01773 -0.00113 0.01660 2.57962 + D30 -0.57599 0.00045 0.02133 0.00024 0.02157 -0.55442 + D31 -0.45668 0.00027 -0.02773 0.00800 -0.01972 -0.47641 + D32 -3.08310 -0.00007 0.00287 0.00936 0.01224 -3.07086 + D33 0.07227 -0.00018 -0.00378 0.01142 0.00763 0.07990 + D34 2.26222 -0.00003 -0.00624 -0.00386 -0.01010 2.25212 + D35 -0.85506 -0.00002 -0.00317 -0.00525 -0.00842 -0.86348 + D36 -0.89031 0.00005 -0.00099 -0.00545 -0.00644 -0.89675 + D37 2.27559 0.00007 0.00208 -0.00684 -0.00476 2.27083 + D38 -0.87863 -0.00033 -0.00566 0.00421 -0.00144 -0.88007 + D39 2.27637 -0.00045 -0.01212 0.00618 -0.00594 2.27043 + D40 -3.09812 0.00001 0.00311 -0.00225 0.00086 -3.09727 + D41 0.03241 0.00002 0.00268 -0.00183 0.00085 0.03326 + 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2.64818 0.00011 -0.02013 0.02200 0.00187 2.65005 + D78 0.01651 -0.00003 -0.00116 -0.00160 -0.00276 0.01375 + D79 3.13611 -0.00005 -0.00081 -0.00126 -0.00207 3.13403 + D80 -3.09968 -0.00008 -0.00670 0.00253 -0.00417 -3.10385 + D81 0.01992 -0.00010 -0.00636 0.00287 -0.00349 0.01643 + D82 -0.00931 -0.00006 -0.00535 -0.00199 -0.00734 -0.01665 + D83 3.12287 0.00006 -0.00640 -0.00357 -0.00997 3.11291 + D84 -3.12879 -0.00004 -0.00570 -0.00234 -0.00804 -3.13684 + D85 0.00339 0.00008 -0.00674 -0.00392 -0.01067 -0.00728 + D86 -0.00776 0.00004 0.00567 0.00311 0.00878 0.00102 + D87 3.13657 0.00003 0.00576 0.00096 0.00673 -3.13989 + D88 -3.14001 -0.00009 0.00667 0.00466 0.01133 -3.12869 + D89 0.00431 -0.00010 0.00676 0.00251 0.00927 0.01359 + D90 -0.06495 0.00020 0.08567 -0.01839 0.06728 0.00233 + D91 2.03831 0.00003 0.08701 -0.01727 0.06973 2.10804 + D92 -2.15596 -0.00048 0.07837 -0.01823 0.06015 -2.09581 + D93 3.06696 0.00033 0.08462 -0.02000 0.06462 3.13158 + D94 -1.11297 0.00016 0.08596 -0.01889 0.06707 -1.04589 + D95 0.97596 -0.00035 0.07733 -0.01984 0.05749 1.03345 + Item Value Threshold Converged? + Maximum Force 0.001025 0.000450 NO + RMS Force 0.000225 0.000300 YES + Maximum Displacement 0.189792 0.001800 NO + RMS Displacement 0.023853 0.001200 NO + Predicted change in Energy=-3.483091D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.397111 -2.910420 2.178374 + 2 6 0 -2.749110 -2.603745 2.288834 + 3 6 0 -3.397651 -1.940982 1.254450 + 4 6 0 -2.719552 -1.563488 0.094716 + 5 6 0 -1.358435 -1.850788 0.030424 + 6 6 0 -0.692576 -2.531319 1.041404 + 7 1 0 -0.885197 -3.440284 2.974205 + 8 1 0 -3.300805 -2.891666 3.177258 + 9 1 0 -4.453609 -1.705070 1.322692 + 10 1 0 0.361655 -2.761430 0.951328 + 11 53 0 -0.179532 -1.237312 -1.657240 + 12 6 0 -3.489424 -0.911136 -1.059200 + 13 8 0 -2.922432 -0.983040 -2.178219 + 14 8 0 -4.592596 -0.405652 -0.791762 + 15 6 0 1.858899 -0.749948 -1.267720 + 16 6 0 2.351514 -0.294072 -0.106927 + 17 6 0 3.807658 0.064342 -0.117155 + 18 6 0 4.251363 1.304799 0.354383 + 19 6 0 4.750658 -0.830564 -0.630846 + 20 6 0 5.596259 1.647532 0.292146 + 21 1 0 3.535495 2.009914 0.763389 + 22 6 0 6.098605 -0.490054 -0.687044 + 23 1 0 4.421489 -1.802937 -0.980565 + 24 6 0 6.526451 0.750869 -0.228164 + 25 1 0 5.919304 2.619143 0.650812 + 26 1 0 6.815648 -1.200864 -1.084139 + 27 1 0 7.577243 1.016836 -0.269004 + 28 6 0 0.021384 1.836695 0.157879 + 29 6 0 0.129436 0.923391 1.206220 + 30 6 0 -0.929832 0.782929 2.099848 + 31 6 0 -2.083176 1.543071 1.940738 + 32 6 0 -2.215368 2.443874 0.885262 + 33 6 0 -1.142330 2.575686 0.000053 + 34 1 0 0.838413 1.958694 -0.544994 + 35 1 0 -0.868757 0.064237 2.910275 + 36 1 0 -2.901715 1.415335 2.642664 + 37 1 0 -1.217877 3.271681 -0.830419 + 38 16 0 1.603161 -0.026369 1.516090 + 39 6 0 -3.473401 3.244342 0.683378 + 40 1 0 -4.215354 3.018475 1.452331 + 41 1 0 -3.264901 4.318013 0.713878 + 42 1 0 -3.919536 3.026837 -0.291840 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390738 0.000000 + 3 C 2.407406 1.389176 0.000000 + 4 C 2.811531 2.428407 1.395458 0.000000 + 5 C 2.395414 2.757053 2.380080 1.392593 0.000000 + 6 C 1.390247 2.406379 2.776926 2.437529 1.388731 + 7 H 1.084509 2.154925 3.393802 3.895983 3.378802 + 8 H 2.149924 1.084695 2.147177 3.406461 3.841718 + 9 H 3.395179 2.155543 1.084140 2.129537 3.357275 + 10 H 2.149674 3.389786 3.859716 3.415068 2.153147 + 11 I 4.358179 4.903200 4.396520 3.102812 2.148110 + 12 C 4.342441 3.823914 2.534163 1.532902 2.571253 + 13 O 5.002129 4.755133 3.595373 2.354637 2.842037 + 14 O 5.030576 4.209528 2.823494 2.373757 3.636511 + 15 C 5.210067 6.108959 5.950733 4.845646 3.639816 + 16 C 5.110780 6.090207 6.133398 5.231423 4.025661 + 17 C 6.419368 7.476542 7.603888 6.730468 5.511626 + 18 C 7.280128 8.247753 8.357789 7.542423 6.444571 + 19 C 7.071958 8.241069 8.436962 7.541065 6.228897 + 20 C 8.558038 9.576288 9.731078 8.916408 7.789384 + 21 H 7.109323 7.944123 7.994951 7.234772 6.276368 + 22 C 8.381799 9.571081 9.800688 8.917584 7.614053 + 23 H 6.712788 7.921348 8.133468 7.225512 5.867871 + 24 C 9.054242 10.179624 10.389033 9.536722 8.307039 + 25 H 9.297282 10.251979 10.390610 9.614233 8.563332 + 26 H 9.000888 10.238633 10.503726 9.614636 8.275281 + 27 H 10.097130 11.237647 11.468126 10.621410 9.389316 + 28 C 5.350667 5.651028 5.211825 4.367833 3.939248 + 29 C 4.239521 4.679612 4.543931 3.941667 3.360405 + 30 C 3.723620 3.849032 3.771541 3.567817 3.376785 + 31 C 4.512288 4.214347 3.786484 3.669261 3.961417 + 32 C 5.568676 5.266247 4.556430 4.115594 4.461973 + 33 C 5.908245 5.886150 5.201949 4.430502 4.431850 + 34 H 6.010206 6.458851 6.032389 5.047188 4.435019 + 35 H 3.108605 3.322656 3.627391 3.741965 3.492942 + 36 H 4.603429 4.037511 3.665782 3.924106 4.457923 + 37 H 6.877742 6.826057 6.022454 5.146821 5.196200 + 38 S 4.214025 5.116861 5.361187 4.803008 3.782427 + 39 C 6.665365 6.107554 5.217227 4.902045 5.555158 + 40 H 6.604652 5.870176 5.030309 5.007487 5.821815 + 41 H 7.608130 7.117392 6.283698 5.939093 6.492752 + 42 H 6.907648 6.303430 5.229016 4.760301 5.518543 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144537 0.000000 + 8 H 3.390366 2.485433 0.000000 + 9 H 3.860982 4.297910 2.485233 0.000000 + 10 H 1.082806 2.471339 4.287814 4.943742 0.000000 + 11 I 3.036503 5.177001 5.987622 5.231303 3.069275 + 12 C 3.854853 5.426504 4.680347 2.689497 4.721930 + 13 O 4.211342 6.061011 5.697996 3.888729 4.872573 + 14 O 4.805114 6.093957 4.858200 2.485703 5.756098 + 15 C 3.874966 5.723801 7.139141 6.889866 3.348428 + 16 C 3.948471 5.465192 7.034350 7.095381 3.341751 + 17 C 5.322765 6.622825 8.373852 8.570445 4.582748 + 18 C 6.295262 7.467498 9.089234 9.261397 5.658656 + 19 C 5.942877 7.181218 9.141984 9.449847 5.049244 + 20 C 7.587729 8.665367 10.396439 10.644332 6.875648 + 21 H 6.211012 7.357641 8.751414 8.828347 5.733612 + 22 C 7.298934 8.419150 10.442676 10.810390 6.384043 + 23 H 5.547302 6.817773 8.837797 9.169621 4.597082 + 24 C 8.031121 9.096893 11.019978 11.357751 7.192506 + 25 H 8.390279 9.402981 11.034599 11.258223 7.741340 + 26 H 7.915899 8.988224 11.106797 11.534436 6.944963 + 27 H 9.093761 10.099367 12.061718 12.437190 8.235849 + 28 C 4.513304 6.049802 6.520045 5.824642 4.678473 + 29 C 3.554982 4.816318 5.496018 5.284570 3.700919 + 30 C 3.487239 4.313006 4.503884 4.383049 3.943288 + 31 C 4.398094 5.228483 4.762194 4.068335 5.048254 + 32 C 5.205365 6.384071 5.907572 4.734428 5.808666 + 33 C 5.231462 6.715921 6.681735 5.571249 5.625985 + 34 H 5.002080 6.671174 7.383378 6.702009 4.974520 + 35 H 3.203222 3.505143 3.837121 4.301399 3.651819 + 36 H 4.797959 5.268141 4.358362 3.726611 5.563774 + 37 H 6.120006 7.722456 7.641133 6.314579 6.485983 + 38 S 3.430818 4.469099 5.917626 6.288077 3.056281 + 39 C 6.420237 7.525352 6.625694 5.085884 7.130831 + 40 H 6.586277 7.424394 6.224270 4.731327 7.389677 + 41 H 7.323762 8.423969 7.618989 6.169377 7.957815 + 42 H 6.563834 7.854803 6.888116 5.028210 7.306032 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.379265 0.000000 + 13 O 2.803493 1.256525 0.000000 + 14 O 4.573385 1.242588 2.246128 0.000000 + 15 C 2.131771 5.354813 4.872829 6.478184 0.000000 + 16 C 3.114381 5.950139 5.707840 6.978691 1.340870 + 17 C 4.468093 7.422023 7.116116 8.440395 2.405105 + 18 C 5.490153 8.174862 7.944281 9.080468 3.546419 + 19 C 5.052297 8.251602 7.829044 9.354296 2.962158 + 20 C 6.744048 9.535332 9.251524 10.450033 4.706267 + 21 H 5.495939 7.823289 7.701665 8.620865 3.814868 + 22 C 6.396459 9.604484 9.156732 10.692047 4.287172 + 23 H 4.684786 7.961410 7.485972 9.123694 2.785339 + 24 C 7.139000 10.186787 9.802578 11.193230 5.011903 + 25 H 7.575959 10.193683 9.957682 11.033153 5.614128 + 26 H 7.018711 10.309174 9.801768 11.439662 4.980601 + 27 H 8.196093 11.261111 10.857614 12.263839 6.067819 + 28 C 3.575548 4.621432 4.698330 5.217159 3.478436 + 29 C 3.600486 4.646909 4.939919 5.296780 3.451301 + 30 C 4.331285 4.404651 5.038944 4.815597 4.633276 + 31 C 4.929487 4.123141 4.904222 4.190616 5.576029 + 32 C 4.915290 4.081696 4.650655 4.072274 5.606735 + 33 C 4.267617 4.334604 4.536315 4.628140 4.655585 + 34 H 3.533802 5.218286 5.046303 5.928481 2.983365 + 35 H 4.799089 4.855510 5.586335 5.271892 5.055556 + 36 H 5.738989 4.411538 5.384565 4.239145 6.530161 + 37 H 4.700299 4.765315 4.777522 4.991293 5.082449 + 38 S 3.835935 5.774890 5.919808 6.622495 2.887657 + 39 C 6.034343 4.506089 5.134498 4.092810 6.942230 + 40 H 6.638450 4.719810 5.555598 4.111315 7.648284 + 41 H 6.782576 5.526139 6.048361 5.132518 7.474242 + 42 H 5.833945 4.035030 4.542219 3.533399 6.971854 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499640 0.000000 + 18 C 2.525593 1.399270 0.000000 + 19 C 2.513604 1.397849 2.404110 0.000000 + 20 C 3.802296 2.423450 1.389275 2.776312 0.000000 + 21 H 2.732693 2.152831 1.084869 3.389517 2.144794 + 22 C 3.796793 2.424987 2.778196 1.391426 2.404254 + 23 H 2.706421 2.146857 3.386599 1.084512 3.860779 + 24 C 4.305426 2.806327 2.412929 2.411746 1.392833 + 25 H 4.667989 3.402327 2.144155 3.861199 1.084909 + 26 H 4.658938 3.403498 3.863062 2.146340 3.390343 + 27 H 5.390083 3.891025 3.396030 3.396086 2.153362 + 28 C 3.168564 4.189601 4.267815 5.486565 5.579699 + 29 C 2.853805 4.002325 4.226272 5.273221 5.589817 + 30 C 4.098417 5.279705 5.492155 6.505998 6.826799 + 31 C 5.218669 6.412761 6.534499 7.677792 7.855094 + 32 C 5.416383 6.553157 6.587711 7.845129 7.874482 + 33 C 4.522599 5.551844 5.552713 6.835780 6.808478 + 34 H 2.748878 3.547961 3.589523 4.805516 4.840942 + 35 H 4.427419 5.570835 5.855528 6.702092 7.152472 + 36 H 6.170798 7.379531 7.510990 8.620832 8.820114 + 37 H 5.096920 6.004313 5.931691 7.245113 7.094396 + 38 S 1.807175 2.745091 3.183479 3.893944 4.499424 + 39 C 6.861093 7.985429 7.971326 9.271849 9.217461 + 40 H 7.518512 8.692463 8.707897 9.977179 9.974631 + 41 H 7.313630 8.294904 8.105734 9.621087 9.264420 + 42 H 7.098500 8.277465 8.375357 9.495616 9.632957 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863047 0.000000 + 23 H 4.285347 2.150008 0.000000 + 24 C 3.393257 1.390507 3.393950 0.000000 + 25 H 2.463003 3.389560 4.945669 2.152133 0.000000 + 26 H 4.947914 1.084936 2.470873 2.150718 4.290215 + 27 H 4.288096 2.152172 4.291413 1.084699 2.482380 + 28 C 3.570101 6.562033 5.822706 6.606356 5.969981 + 29 C 3.602480 6.419755 5.535035 6.558126 6.058599 + 30 C 4.819830 7.667214 6.694198 7.811326 7.237545 + 31 C 5.759649 8.830650 7.876576 8.913888 8.176891 + 32 C 5.768501 8.955570 8.097196 8.973594 8.139938 + 33 C 4.773345 7.893162 7.147730 7.886206 7.091689 + 34 H 2.998122 5.803978 5.213254 5.823486 5.261330 + 35 H 5.271832 7.860794 6.827275 8.062901 7.596743 + 36 H 6.732226 9.783825 8.781480 9.877929 9.122884 + 37 H 5.169799 8.228130 7.587934 8.166506 7.318416 + 38 S 2.906358 5.027705 4.163226 5.280654 5.135809 + 39 C 7.117220 10.365668 9.516986 10.346272 9.413545 + 40 H 7.846495 11.102453 10.186268 11.106416 10.174144 + 41 H 7.181585 10.618632 9.970846 10.463390 9.340223 + 42 H 7.597705 10.624870 9.663010 10.691245 9.892299 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482472 0.000000 + 28 C 7.545290 7.612188 0.000000 + 29 C 7.379947 7.593079 1.394567 0.000000 + 30 C 8.606141 8.833827 2.405510 1.392965 0.000000 + 31 C 9.791227 9.923890 2.773802 2.412297 1.390444 + 32 C 9.935890 9.963133 2.429159 2.813004 2.426224 + 33 C 8.875089 8.861905 1.387533 2.408798 2.769164 + 34 H 6.782390 6.809926 1.084643 2.154355 3.391799 + 35 H 8.752480 9.074700 3.392587 2.153681 1.084915 + 36 H 10.731295 10.883253 3.859561 3.390171 2.140774 + 37 H 9.198128 9.096904 2.138150 3.387863 3.855298 + 38 S 5.942276 6.321748 2.796026 1.780429 2.722460 + 39 C 11.346739 11.313070 3.804095 4.317477 3.812438 + 40 H 12.079714 12.084490 4.584993 4.829819 4.026363 + 41 H 11.632211 11.376112 4.155207 4.825701 4.457610 + 42 H 11.564833 11.671185 4.141199 4.802379 4.437750 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393898 0.000000 + 33 C 2.391181 1.397276 0.000000 + 34 H 3.858405 3.406848 2.145018 0.000000 + 35 H 2.145172 3.402457 3.853778 4.294447 0.000000 + 36 H 1.085828 2.148820 3.380124 4.944185 2.455606 + 37 H 3.378780 2.150306 1.086186 2.456366 4.939876 + 38 S 4.028964 4.591428 4.075141 2.961988 2.839426 + 39 C 2.531403 1.504710 2.519509 4.664068 4.675073 + 40 H 2.638473 2.156775 3.427630 5.536516 4.696044 + 41 H 3.256066 2.154830 2.837351 4.897789 5.353529 + 42 H 3.249336 2.151651 2.828712 4.882940 5.323325 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.282947 0.000000 + 38 S 4.862262 4.933710 0.000000 + 39 C 2.740600 2.716564 6.096100 0.000000 + 40 H 2.390104 3.776233 6.567363 1.092154 0.000000 + 41 H 3.503949 2.769472 6.573829 1.094153 1.771291 + 42 H 3.499173 2.765678 6.564362 1.094256 1.769099 + 41 42 + 41 H 0.000000 + 42 H 1.762712 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.835023 -1.217987 3.034144 + 2 6 0 -3.154132 -0.807008 2.875405 + 3 6 0 -3.683798 -0.649288 1.600890 + 4 6 0 -2.916740 -0.888701 0.460010 + 5 6 0 -1.588893 -1.261992 0.651815 + 6 6 0 -1.042628 -1.447302 1.915076 + 7 1 0 -1.416605 -1.357877 4.024859 + 8 1 0 -3.773658 -0.620375 3.745991 + 9 1 0 -4.713553 -0.339742 1.462523 + 10 1 0 -0.012966 -1.761565 2.031281 + 11 53 0 -0.275392 -1.566062 -1.020499 + 12 6 0 -3.562262 -0.786895 -0.926614 + 13 8 0 -2.951726 -1.399092 -1.838379 + 14 8 0 -4.622097 -0.144107 -1.013781 + 15 6 0 1.779852 -1.089108 -0.715640 + 16 6 0 2.258243 -0.186531 0.152939 + 17 6 0 3.741328 0.031471 0.109856 + 18 6 0 4.281388 1.318302 0.008085 + 19 6 0 4.615607 -1.058811 0.139903 + 20 6 0 5.654863 1.505908 -0.083872 + 21 1 0 3.619298 2.177529 -0.009428 + 22 6 0 5.991604 -0.870618 0.054581 + 23 1 0 4.209833 -2.059658 0.239000 + 24 6 0 6.516558 0.411879 -0.060034 + 25 1 0 6.054043 2.510567 -0.175215 + 26 1 0 6.653728 -1.729531 0.085344 + 27 1 0 7.589125 0.560406 -0.124146 + 28 6 0 0.138494 1.977107 -0.777188 + 29 6 0 0.105645 1.638873 0.575342 + 30 6 0 -1.004183 1.991901 1.339544 + 31 6 0 -2.068304 2.668974 0.754263 + 32 6 0 -2.060332 2.994437 -0.601082 + 33 6 0 -0.938073 2.636682 -1.352697 + 34 1 0 0.996518 1.710710 -1.384870 + 35 1 0 -1.053140 1.720669 2.388866 + 36 1 0 -2.928346 2.929947 1.363560 + 37 1 0 -0.904761 2.879567 -2.410855 + 38 16 0 1.462333 0.841517 1.408138 + 39 6 0 -3.222490 3.694588 -1.251721 + 40 1 0 -4.019274 3.894126 -0.531916 + 41 1 0 -2.911312 4.647328 -1.690612 + 42 1 0 -3.640236 3.085221 -2.058912 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2636109 0.1131414 0.1018323 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3365.6079785105 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3365.5709020657 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3365.5655086002 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.13D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.71D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999977 -0.006710 -0.000678 0.000793 Ang= -0.78 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38556675. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 1511. + Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 3580 854. + Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 1511. + Iteration 1 A^-1*A deviation from orthogonality is 4.38D-15 for 2890 2566. + Error on total polarization charges = 0.06440 + SCF Done: E(RwB97XD) = -8316.25177585 A.U. after 15 cycles + NFock= 15 Conv=0.39D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.38 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000036864 0.000082225 -0.000021425 + 2 6 -0.000005734 -0.000120109 -0.000028824 + 3 6 0.000104529 0.000216528 0.000023751 + 4 6 -0.000109811 -0.000094667 0.000083951 + 5 6 -0.000034572 0.000292605 0.000016989 + 6 6 -0.000319163 -0.000279002 -0.000094869 + 7 1 -0.000011186 -0.000033578 -0.000024204 + 8 1 0.000007034 0.000042518 0.000008626 + 9 1 0.000029490 0.000000058 -0.000047819 + 10 1 0.000039273 0.000076240 0.000122685 + 11 53 0.000224489 -0.000504567 -0.000113445 + 12 6 -0.000267332 0.000019517 0.000275717 + 13 8 -0.000390348 0.000128758 -0.000153517 + 14 8 0.000272758 -0.000471080 -0.000239970 + 15 6 0.000000967 0.000102305 -0.000119517 + 16 6 0.000223994 0.000271458 0.000321403 + 17 6 0.000146812 -0.000158453 -0.000108916 + 18 6 0.000003790 0.000031447 0.000011818 + 19 6 -0.000070623 -0.000061157 0.000047116 + 20 6 -0.000014751 -0.000011431 -0.000009363 + 21 1 0.000000811 -0.000014109 0.000036024 + 22 6 0.000033893 -0.000008793 0.000024667 + 23 1 -0.000028142 0.000017723 -0.000025851 + 24 6 -0.000049714 0.000024578 0.000012952 + 25 1 0.000010076 0.000011100 0.000010736 + 26 1 -0.000002283 0.000016638 -0.000020417 + 27 1 0.000002084 0.000005439 -0.000008447 + 28 6 0.000178700 0.000208181 0.000128104 + 29 6 0.000107351 0.000437273 0.000073519 + 30 6 0.000058770 -0.000183943 -0.000032592 + 31 6 -0.000140611 0.000272030 0.000121534 + 32 6 -0.000135996 -0.000113946 -0.000245833 + 33 6 0.000054552 -0.000021980 -0.000125535 + 34 1 -0.000052067 0.000034129 -0.000002584 + 35 1 0.000023861 0.000010040 0.000038913 + 36 1 0.000015350 -0.000123628 -0.000117982 + 37 1 0.000008658 -0.000111554 -0.000037182 + 38 16 -0.000011682 -0.000221206 -0.000070972 + 39 6 -0.000057028 -0.000219330 0.000088294 + 40 1 0.000075295 0.000068497 0.000038295 + 41 1 -0.000011436 0.000152516 0.000068626 + 42 1 0.000053075 0.000230730 0.000095545 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000504567 RMS 0.000143252 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003212224 RMS 0.000408708 + Search for a local minimum. + Step number 52 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 18 19 20 + 21 22 23 25 26 + 27 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 50 51 52 + DE= 9.63D-06 DEPred=-3.48D-05 R=-2.76D-01 + Trust test=-2.76D-01 RLast= 1.71D-01 DXMaxT set to 5.00D-02 + ITU= -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 + ITU= -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 + ITU= 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00006 0.00043 0.00614 0.00822 0.01173 + Eigenvalues --- 0.01435 0.01606 0.01732 0.01749 0.01762 + Eigenvalues --- 0.01811 0.01813 0.01861 0.02013 0.02098 + Eigenvalues --- 0.02126 0.02251 0.02359 0.02382 0.02415 + Eigenvalues --- 0.02470 0.02544 0.02592 0.02657 0.02743 + Eigenvalues --- 0.02812 0.02852 0.02862 0.02918 0.02923 + Eigenvalues --- 0.02958 0.03173 0.03957 0.05215 0.05659 + Eigenvalues --- 0.06522 0.07812 0.10538 0.10694 0.10995 + Eigenvalues --- 0.11166 0.11224 0.11376 0.11576 0.11769 + Eigenvalues --- 0.12058 0.12107 0.12221 0.12240 0.12370 + Eigenvalues --- 0.12473 0.12582 0.12829 0.13197 0.13960 + Eigenvalues --- 0.14498 0.15040 0.16415 0.17166 0.17936 + Eigenvalues --- 0.18689 0.18736 0.19163 0.19285 0.19345 + Eigenvalues --- 0.19444 0.19529 0.19651 0.20229 0.20376 + Eigenvalues --- 0.21991 0.22206 0.24495 0.25089 0.25886 + Eigenvalues --- 0.27884 0.28562 0.29270 0.30867 0.32316 + Eigenvalues --- 0.32713 0.33708 0.34141 0.34635 0.35383 + Eigenvalues --- 0.35938 0.36024 0.36084 0.36108 0.36171 + Eigenvalues --- 0.36224 0.36241 0.36270 0.36312 0.36414 + Eigenvalues --- 0.36477 0.36599 0.37034 0.39372 0.39870 + Eigenvalues --- 0.42202 0.42267 0.42544 0.42860 0.43117 + Eigenvalues --- 0.47138 0.47469 0.47734 0.47811 0.48021 + Eigenvalues --- 0.48451 0.51607 0.51672 0.51726 0.54984 + Eigenvalues --- 0.55743 0.65971 0.79311 0.95396 3.77862 + Eigenvalue 1 is 6.23D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.41973 -0.41756 -0.40909 -0.40169 -0.39952 + D93 D76 D77 D89 D83 + 1 -0.39105 0.03855 0.03758 -0.02538 0.02375 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 + RFO step: Lambda=-1.66846894D-04. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + RFO-DIIS uses 8 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 2 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.44317 0.50979 0.04704 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.18493933 RMS(Int)= 0.01011088 + Iteration 2 RMS(Cart)= 0.02874475 RMS(Int)= 0.00023529 + Iteration 3 RMS(Cart)= 0.00045152 RMS(Int)= 0.00004175 + Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00004175 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62811 -0.00020 -0.00005 -0.00067 -0.00073 2.62739 + R2 2.62719 -0.00014 -0.00045 0.00103 0.00057 2.62776 + R3 2.04943 -0.00001 -0.00002 0.00012 0.00010 2.04953 + R4 2.62516 -0.00010 -0.00015 0.00035 0.00019 2.62535 + R5 2.04978 -0.00001 -0.00002 0.00012 0.00010 2.04987 + R6 2.63703 -0.00008 0.00002 -0.00000 0.00002 2.63706 + R7 2.04873 -0.00003 -0.00011 0.00014 0.00003 2.04876 + R8 2.63162 0.00048 -0.00023 0.00140 0.00118 2.63280 + R9 2.89676 0.00015 0.00003 0.00197 0.00200 2.89877 + R10 2.62432 0.00007 0.00087 -0.00151 -0.00064 2.62368 + R11 4.05934 0.00031 0.00264 -0.00132 0.00132 4.06066 + R12 2.04621 0.00001 -0.00016 -0.00045 -0.00061 2.04560 + R13 4.02846 0.00059 0.00161 0.02183 0.02345 4.05191 + R14 2.37449 -0.00005 -0.00044 0.00032 -0.00012 2.37437 + R15 2.34815 -0.00048 -0.00063 0.00102 0.00040 2.34855 + R16 2.53388 0.00063 -0.00028 0.00104 0.00077 2.53464 + R17 2.83391 -0.00000 0.00014 -0.00122 -0.00108 2.83283 + R18 3.41507 0.00006 -0.00119 0.00119 -0.00001 3.41506 + R19 2.64424 0.00002 -0.00005 0.00010 0.00005 2.64429 + R20 2.64155 -0.00006 -0.00006 -0.00135 -0.00141 2.64015 + R21 2.62535 -0.00005 -0.00003 -0.00064 -0.00067 2.62468 + R22 2.05010 0.00000 -0.00002 0.00033 0.00031 2.05041 + R23 2.62941 0.00004 -0.00005 0.00076 0.00072 2.63013 + R24 2.04943 -0.00000 -0.00003 0.00012 0.00008 2.04951 + R25 2.63207 -0.00003 -0.00011 0.00032 0.00021 2.63229 + R26 2.05018 0.00002 -0.00002 -0.00001 -0.00004 2.05015 + R27 2.62768 0.00003 0.00001 -0.00019 -0.00018 2.62750 + R28 2.05023 -0.00001 -0.00003 -0.00010 -0.00013 2.05010 + R29 2.04978 0.00000 -0.00000 -0.00003 -0.00003 2.04975 + R30 2.63535 0.00010 -0.00045 0.00262 0.00217 2.63752 + R31 2.62206 0.00007 0.00079 -0.00423 -0.00344 2.61862 + R32 2.04968 -0.00004 0.00009 0.00109 0.00118 2.05086 + R33 2.63232 -0.00002 0.00038 -0.00400 -0.00362 2.62871 + R34 3.36452 0.00016 0.00093 0.00014 0.00107 3.36559 + R35 2.62756 0.00012 -0.00037 0.00146 0.00109 2.62865 + R36 2.05019 0.00003 0.00009 0.00062 0.00072 2.05091 + R37 2.63409 0.00001 0.00067 -0.00219 -0.00152 2.63256 + R38 2.05192 -0.00007 -0.00017 -0.00041 -0.00057 2.05134 + R39 2.64047 0.00016 0.00012 0.00205 0.00217 2.64264 + R40 2.84349 0.00003 0.00028 -0.00071 -0.00043 2.84306 + R41 2.05259 -0.00005 -0.00015 -0.00025 -0.00040 2.05220 + R42 2.06387 -0.00003 0.00007 -0.00157 -0.00150 2.06237 + R43 2.06765 0.00015 0.00004 0.00302 0.00307 2.07072 + R44 2.06784 -0.00016 -0.00028 -0.00171 -0.00199 2.06586 + A1 2.09149 -0.00000 -0.00021 0.00041 0.00019 2.09168 + A2 2.10404 0.00001 0.00053 -0.00033 0.00021 2.10425 + A3 2.08765 -0.00001 -0.00032 -0.00009 -0.00040 2.08725 + A4 2.09429 -0.00006 -0.00049 -0.00071 -0.00120 2.09309 + A5 2.09552 0.00004 0.00049 0.00015 0.00064 2.09615 + A6 2.09331 0.00002 0.00000 0.00058 0.00058 2.09389 + A7 2.11885 0.00022 0.00061 0.00138 0.00200 2.12085 + A8 2.10792 -0.00006 0.00030 0.00051 0.00080 2.10871 + A9 2.05641 -0.00015 -0.00092 -0.00185 -0.00278 2.05362 + A10 2.04599 -0.00009 0.00021 -0.00174 -0.00155 2.04444 + A11 2.09056 -0.00083 -0.00136 -0.00040 -0.00182 2.08875 + A12 2.14590 0.00091 0.00122 0.00269 0.00386 2.14976 + A13 2.13664 -0.00033 -0.00124 0.00134 0.00009 2.13673 + A14 2.11036 0.00085 0.00223 0.00051 0.00269 2.11304 + A15 2.03617 -0.00052 -0.00098 -0.00197 -0.00299 2.03318 + A16 2.07831 0.00026 0.00101 -0.00050 0.00052 2.07883 + A17 2.09842 -0.00020 -0.00171 -0.00134 -0.00306 2.09536 + A18 2.10645 -0.00006 0.00070 0.00183 0.00252 2.10897 + A19 2.03366 0.00141 0.00223 -0.02569 -0.02346 2.01021 + A20 2.00359 0.00062 0.00181 -0.00011 0.00169 2.00528 + A21 2.04540 -0.00023 -0.00129 0.00065 -0.00064 2.04476 + A22 2.23390 -0.00040 -0.00053 -0.00041 -0.00094 2.23296 + A23 2.19840 0.00321 0.00150 -0.01969 -0.01819 2.18021 + A24 2.01760 -0.00088 -0.00092 -0.00275 -0.00376 2.01384 + A25 2.31273 0.00147 0.00024 -0.00337 -0.00323 2.30950 + A26 1.95283 -0.00060 0.00065 0.00633 0.00689 1.95972 + A27 2.11469 -0.00007 0.00007 -0.00694 -0.00689 2.10780 + A28 2.09964 0.00000 -0.00025 0.00499 0.00472 2.10436 + A29 2.06856 0.00007 0.00020 0.00168 0.00187 2.07043 + A30 2.10664 -0.00001 -0.00010 -0.00040 -0.00050 2.10615 + A31 2.08747 0.00000 0.00029 -0.00052 -0.00024 2.08723 + A32 2.08902 0.00001 -0.00019 0.00088 0.00068 2.08970 + A33 2.10796 -0.00006 -0.00016 -0.00140 -0.00156 2.10640 + A34 2.08031 0.00001 -0.00009 0.00092 0.00082 2.08113 + A35 2.09489 0.00006 0.00027 0.00050 0.00076 2.09565 + A36 2.09951 -0.00003 -0.00004 -0.00066 -0.00070 2.09881 + A37 2.08791 0.00002 -0.00000 0.00045 0.00045 2.08836 + A38 2.09576 0.00001 0.00005 0.00021 0.00025 2.09601 + A39 2.09803 -0.00000 0.00000 0.00017 0.00017 2.09820 + A40 2.08829 0.00001 -0.00001 0.00029 0.00028 2.08857 + A41 2.09684 -0.00001 0.00001 -0.00044 -0.00043 2.09640 + A42 2.08553 0.00003 0.00009 0.00059 0.00068 2.08622 + A43 2.09807 -0.00002 -0.00004 -0.00042 -0.00046 2.09761 + A44 2.09956 -0.00001 -0.00005 -0.00016 -0.00021 2.09935 + A45 2.09357 0.00001 -0.00012 0.00048 0.00036 2.09393 + A46 2.09721 0.00005 0.00038 -0.00369 -0.00339 2.09382 + A47 2.09226 -0.00006 -0.00025 0.00289 0.00255 2.09481 + A48 2.08217 0.00000 -0.00007 0.00366 0.00358 2.08575 + A49 2.14638 0.00011 0.00252 -0.02468 -0.02227 2.12410 + A50 2.05330 -0.00012 -0.00255 0.02217 0.01953 2.07283 + A51 2.09698 -0.00000 0.00020 -0.00343 -0.00322 2.09376 + A52 2.09811 -0.00001 -0.00063 0.00161 0.00090 2.09900 + A53 2.08785 0.00002 0.00041 0.00143 0.00175 2.08961 + A54 2.11602 0.00005 0.00027 -0.00066 -0.00037 2.11565 + A55 2.07946 -0.00006 -0.00040 0.00021 -0.00023 2.07922 + A56 2.08751 0.00001 0.00012 0.00023 0.00029 2.08780 + A57 2.05765 -0.00005 -0.00065 0.00436 0.00369 2.06133 + A58 2.12312 -0.00025 -0.00187 0.00057 -0.00140 2.12173 + A59 2.10235 0.00030 0.00254 -0.00472 -0.00228 2.10007 + A60 2.11972 -0.00001 0.00040 -0.00455 -0.00411 2.11561 + A61 2.07896 -0.00004 -0.00073 0.00394 0.00318 2.08213 + A62 2.08451 0.00005 0.00032 0.00062 0.00090 2.08541 + A63 1.83950 0.00132 0.00137 -0.02867 -0.02731 1.81219 + A64 1.94282 -0.00007 -0.00188 0.00556 0.00367 1.94649 + A65 1.93795 -0.00003 0.00216 -0.00512 -0.00296 1.93499 + A66 1.93339 0.00023 -0.00039 0.00027 -0.00012 1.93327 + A67 1.88890 -0.00007 -0.00118 -0.00433 -0.00551 1.88339 + A68 1.88535 0.00003 -0.00167 0.00744 0.00577 1.89112 + A69 1.87296 -0.00011 0.00299 -0.00393 -0.00093 1.87202 + D1 0.01970 0.00004 0.00068 0.00075 0.00143 0.02113 + D2 -3.13418 0.00000 0.00101 0.00170 0.00271 -3.13148 + D3 -3.12606 0.00005 0.00108 -0.00139 -0.00031 -3.12637 + D4 0.00325 0.00001 0.00141 -0.00045 0.00097 0.00421 + D5 -0.00173 0.00006 -0.00025 0.00092 0.00067 -0.00106 + D6 3.13503 -0.00005 -0.00037 -0.00207 -0.00242 3.13261 + D7 -3.13920 0.00004 -0.00065 0.00305 0.00240 -3.13681 + D8 -0.00244 -0.00006 -0.00076 0.00006 -0.00070 -0.00314 + D9 -0.00561 -0.00001 0.00079 -0.00508 -0.00430 -0.00991 + D10 3.13012 -0.00011 -0.00078 0.00235 0.00157 3.13169 + D11 -3.13494 0.00002 0.00046 -0.00602 -0.00557 -3.14051 + D12 0.00080 -0.00007 -0.00111 0.00141 0.00030 0.00109 + D13 -0.02561 -0.00010 -0.00261 0.00745 0.00485 -0.02077 + D14 3.07613 -0.00025 -0.00050 0.02245 0.02194 3.09807 + D15 3.12167 -0.00001 -0.00109 0.00022 -0.00085 3.12082 + D16 -0.05977 -0.00015 0.00103 0.01523 0.01624 -0.04353 + D17 0.04451 0.00019 0.00304 -0.00575 -0.00271 0.04180 + D18 -3.08909 -0.00005 0.00014 0.01348 0.01365 -3.07544 + D19 -3.05587 0.00038 0.00090 -0.02119 -0.02031 -3.07617 + D20 0.09372 0.00014 -0.00199 -0.00196 -0.00394 0.08977 + D21 -2.77519 0.00019 0.00104 -0.08324 -0.08221 -2.85741 + D22 0.34232 -0.00026 0.00056 -0.07795 -0.07740 0.26492 + D23 0.32417 0.00001 0.00326 -0.06745 -0.06418 0.25999 + D24 -2.84150 -0.00043 0.00278 -0.06216 -0.05937 -2.90087 + D25 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3.797704 2.422825 1.388923 2.777504 0.000000 + 21 H 2.724203 2.152844 1.085030 3.389876 2.145026 + 22 C 3.797432 2.423596 2.778062 1.391805 2.404747 + 23 H 2.711918 2.146729 3.387399 1.084556 3.862045 + 24 C 4.302790 2.804615 2.412233 2.412113 1.392946 + 25 H 4.662350 3.401979 2.144098 3.862363 1.084890 + 26 H 4.661301 3.402391 3.862872 2.146796 3.390493 + 27 H 5.387363 3.889296 3.395252 3.396356 2.153168 + 28 C 3.158299 4.116273 4.118802 5.434549 5.413919 + 29 C 2.824297 3.971904 4.189294 5.245542 5.552835 + 30 C 4.030862 5.257582 5.514296 6.470586 6.863389 + 31 C 5.139485 6.368373 6.526036 7.620629 7.858052 + 32 C 5.345970 6.478445 6.505405 7.768104 7.785542 + 33 C 4.482867 5.463598 5.404189 6.760479 6.636904 + 34 H 2.778538 3.450765 3.343252 4.749475 4.569360 + 35 H 4.349442 5.571239 5.937167 6.678059 7.262964 + 36 H 6.077985 7.341818 7.534935 8.561940 8.866364 + 37 H 5.068654 5.899206 5.732173 7.158805 6.853490 + 38 S 1.807171 2.750927 3.197623 3.894991 4.514689 + 39 C 6.786699 7.900474 7.873335 9.183223 9.107148 + 40 H 7.419243 8.614064 8.658136 9.881313 9.928804 + 41 H 7.294768 8.267913 8.056818 9.598279 9.204895 + 42 H 6.994602 8.122058 8.167732 9.341911 9.389217 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863079 0.000000 + 23 H 4.285596 2.150850 0.000000 + 24 C 3.393162 1.390412 3.394592 0.000000 + 25 H 2.463786 3.389977 4.946908 2.152372 0.000000 + 26 H 4.947895 1.084868 2.472219 2.150313 4.290174 + 27 H 4.288040 2.151945 4.292029 1.084682 2.482278 + 28 C 3.381611 6.474945 5.814936 6.470949 5.773075 + 29 C 3.562337 6.389242 5.513180 6.523304 6.020963 + 30 C 4.862470 7.654152 6.632389 7.829032 7.298260 + 31 C 5.769575 8.790359 7.798141 8.899542 8.201918 + 32 C 5.687492 8.871101 8.026598 8.883375 8.049265 + 33 C 4.600209 7.785217 7.109783 7.736094 6.890682 + 34 H 2.671067 5.683943 5.235700 5.613815 4.933125 + 35 H 5.386391 7.880334 6.750184 8.140939 7.749893 + 36 H 6.784592 9.755892 8.683282 9.896333 9.206778 + 37 H 4.934235 8.089524 7.558478 7.959734 7.026101 + 38 S 2.924434 5.032695 4.159550 5.291476 5.154907 + 39 C 7.020497 10.264516 9.437749 10.234854 9.297252 + 40 H 7.816739 11.015071 10.072773 11.040981 10.148191 + 41 H 7.123173 10.584040 9.960541 10.411931 9.267137 + 42 H 7.382836 10.431457 9.546472 10.456544 9.619372 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.481731 0.000000 + 28 C 7.473054 7.464909 0.000000 + 29 C 7.351826 7.558033 1.395716 0.000000 + 30 C 8.585052 8.861326 2.407370 1.391051 0.000000 + 31 C 9.743533 9.917621 2.773216 2.408900 1.391021 + 32 C 9.851881 9.869635 2.425774 2.807885 2.425773 + 33 C 8.778204 8.697989 1.385715 2.408472 2.773285 + 34 H 6.689792 6.580870 1.085267 2.153845 3.391973 + 35 H 8.756147 9.171705 3.394541 2.152818 1.085295 + 36 H 10.689997 10.916938 3.858606 3.386812 2.140896 + 37 H 9.076092 8.865972 2.138299 3.388673 3.859153 + 38 S 5.945730 6.334073 2.780741 1.780996 2.737030 + 39 C 11.245690 11.195028 3.800176 4.312306 3.811496 + 40 H 11.982684 12.023146 4.582185 4.827221 4.030081 + 41 H 11.601782 11.318055 4.169886 4.810583 4.421521 + 42 H 11.377310 11.415581 4.116374 4.805465 4.469346 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393092 0.000000 + 33 C 2.394125 1.398425 0.000000 + 34 H 3.858384 3.406087 2.145452 0.000000 + 35 H 2.147076 3.402737 3.857894 4.293685 0.000000 + 36 H 1.085524 2.148024 3.382278 4.943713 2.457693 + 37 H 3.380964 2.151718 1.085976 2.460178 4.943574 + 38 S 4.038775 4.588381 4.064324 2.931252 2.865021 + 39 C 2.529520 1.504480 2.518653 4.663541 4.675164 + 40 H 2.642635 2.158569 3.426869 5.535145 4.701283 + 41 H 3.213331 2.153742 2.871610 4.933210 5.308398 + 42 H 3.285179 2.150567 2.789626 4.845440 5.366503 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.284042 0.000000 + 38 S 4.877724 4.918907 0.000000 + 39 C 2.738344 2.715719 6.092845 0.000000 + 40 H 2.395885 3.772291 6.573226 1.091358 0.000000 + 41 H 3.442733 2.843877 6.559767 1.095776 1.768425 + 42 H 3.552599 2.686718 6.563226 1.093204 1.771299 + 41 42 + 41 H 0.000000 + 42 H 1.762567 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.725779 -2.043026 2.696783 + 2 6 0 -3.056000 -1.639286 2.721038 + 3 6 0 -3.651715 -1.145972 1.566977 + 4 6 0 -2.941539 -1.031475 0.371203 + 5 6 0 -1.600693 -1.409420 0.389727 + 6 6 0 -0.988956 -1.927893 1.523128 + 7 1 0 -1.254437 -2.442829 3.588000 + 8 1 0 -3.631959 -1.718493 3.636829 + 9 1 0 -4.690500 -0.835617 1.567174 + 10 1 0 0.049313 -2.233425 1.502647 + 11 53 0 -0.357518 -1.171873 -1.346782 + 12 6 0 -3.656325 -0.535295 -0.892096 + 13 8 0 -3.048568 -0.763558 -1.967839 + 14 8 0 -4.759293 0.016842 -0.739927 + 15 6 0 1.731032 -0.902152 -0.943399 + 16 6 0 2.230268 -0.257765 0.121754 + 17 6 0 3.719364 -0.085286 0.128693 + 18 6 0 4.292564 1.181033 0.289670 + 19 6 0 4.562583 -1.181347 -0.070138 + 20 6 0 5.669995 1.348331 0.228019 + 21 1 0 3.652513 2.042461 0.449566 + 22 6 0 5.943418 -1.014976 -0.122459 + 23 1 0 4.129737 -2.169714 -0.179851 + 24 6 0 6.501828 0.250099 0.022494 + 25 1 0 6.095737 2.340057 0.338517 + 26 1 0 6.582964 -1.878306 -0.272722 + 27 1 0 7.577744 0.381172 -0.019432 + 28 6 0 0.355858 2.253242 -0.273576 + 29 6 0 0.158512 1.502792 0.886554 + 30 6 0 -1.060461 1.578571 1.552427 + 31 6 0 -2.074697 2.390090 1.054731 + 32 6 0 -1.902233 3.125333 -0.115901 + 33 6 0 -0.668789 3.043272 -0.769717 + 34 1 0 1.299523 2.190392 -0.805884 + 35 1 0 -1.238797 0.975890 2.437209 + 36 1 0 -3.027389 2.423654 1.573974 + 37 1 0 -0.512440 3.601428 -1.688065 + 38 16 0 1.447810 0.483347 1.572402 + 39 6 0 -2.997123 3.998137 -0.666253 + 40 1 0 -3.925498 3.877467 -0.105340 + 41 1 0 -2.712335 5.055379 -0.623110 + 42 1 0 -3.194470 3.757896 -1.714315 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2637240 0.1129260 0.1029007 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3369.3591187639 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3369.3219284636 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3369.3165709474 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.03D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.37D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.993522 -0.113193 -0.002709 0.009692 Ang= -13.05 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38621232. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1712. + Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1860 62. + Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2211. + Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1859 66. + Error on total polarization charges = 0.06480 + SCF Done: E(RwB97XD) = -8316.25147133 A.U. after 18 cycles + NFock= 18 Conv=0.57D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.36 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000013123 0.000034641 0.000079524 + 2 6 -0.000038698 -0.000228557 -0.000128831 + 3 6 -0.000068418 0.000152757 -0.000181515 + 4 6 -0.000023919 -0.000524965 0.000392470 + 5 6 -0.000050360 0.001078023 -0.000007266 + 6 6 -0.000591062 -0.000584746 0.000171979 + 7 1 -0.000015273 -0.000011747 -0.000078656 + 8 1 0.000012218 0.000020541 -0.000076516 + 9 1 0.000056329 -0.000081567 -0.000053948 + 10 1 0.000355110 0.000175449 -0.000298890 + 11 53 -0.000012922 -0.001113660 0.000145319 + 12 6 0.000072963 0.000173014 0.000664546 + 13 8 -0.000274076 -0.000036235 -0.000229897 + 14 8 0.000798628 -0.000229762 -0.000580593 + 15 6 0.000028770 0.000012508 -0.001162751 + 16 6 0.000187772 -0.000386131 -0.000109402 + 17 6 -0.000204907 0.000208269 0.000045323 + 18 6 0.000240390 0.000024357 0.000000289 + 19 6 -0.000004982 0.000007813 0.000024283 + 20 6 -0.000015568 0.000003724 0.000028509 + 21 1 0.000095967 -0.000085308 0.000100363 + 22 6 0.000040888 -0.000033721 0.000004039 + 23 1 -0.000057374 0.000017135 0.000034533 + 24 6 0.000049770 -0.000051056 0.000014874 + 25 1 0.000049823 -0.000004070 0.000058998 + 26 1 0.000016312 -0.000024420 -0.000034884 + 27 1 0.000028772 -0.000037209 0.000035957 + 28 6 -0.000016144 -0.000203720 -0.000319537 + 29 6 0.000224972 0.000450451 -0.000042294 + 30 6 0.000192103 -0.000643753 -0.000534399 + 31 6 -0.000590378 0.000795939 -0.000105612 + 32 6 -0.000402332 0.000924812 0.001266343 + 33 6 0.000134679 -0.000463150 -0.000234866 + 34 1 -0.000367341 0.000406513 0.000312028 + 35 1 0.000220809 0.000441605 0.000119036 + 36 1 0.000007214 0.000217415 0.000200366 + 37 1 0.000130789 0.000256467 0.000212332 + 38 16 0.000090158 -0.000121859 0.000800887 + 39 6 0.000375598 0.000510942 -0.000086774 + 40 1 -0.000236579 -0.000496817 0.000106571 + 41 1 0.000064804 -0.000621839 -0.000183701 + 42 1 -0.000491382 0.000071919 -0.000368234 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001266343 RMS 0.000350440 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005525483 RMS 0.000759481 + Search for a local minimum. + Step number 53 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 18 19 21 + 27 29 39 40 41 + 44 45 46 48 49 + 50 51 52 53 + DE= 3.05D-04 DEPred=-9.98D-05 R=-3.05D+00 + Trust test=-3.05D+00 RLast= 4.35D-01 DXMaxT set to 5.00D-02 + ITU= -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 + ITU= 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 + ITU= 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00006 0.00220 0.00355 0.00762 0.01238 + Eigenvalues --- 0.01474 0.01665 0.01710 0.01759 0.01779 + Eigenvalues --- 0.01802 0.01854 0.01906 0.01989 0.02107 + Eigenvalues --- 0.02179 0.02224 0.02353 0.02373 0.02418 + Eigenvalues --- 0.02474 0.02525 0.02553 0.02643 0.02677 + Eigenvalues --- 0.02797 0.02828 0.02876 0.02905 0.02935 + Eigenvalues --- 0.02957 0.03221 0.03721 0.05349 0.05663 + Eigenvalues --- 0.06510 0.07741 0.10540 0.10695 0.10952 + Eigenvalues --- 0.11150 0.11205 0.11381 0.11564 0.11619 + Eigenvalues --- 0.11790 0.12114 0.12223 0.12238 0.12306 + Eigenvalues --- 0.12473 0.12578 0.12876 0.13078 0.13431 + Eigenvalues --- 0.14702 0.15025 0.16577 0.17196 0.17853 + Eigenvalues --- 0.18579 0.18747 0.19206 0.19294 0.19349 + Eigenvalues --- 0.19457 0.19540 0.19606 0.20205 0.20403 + Eigenvalues --- 0.21433 0.22148 0.24360 0.25211 0.25795 + Eigenvalues --- 0.27761 0.28267 0.29275 0.30379 0.32317 + Eigenvalues --- 0.32720 0.33890 0.34159 0.34722 0.35681 + Eigenvalues --- 0.36013 0.36053 0.36075 0.36111 0.36171 + Eigenvalues --- 0.36238 0.36242 0.36272 0.36305 0.36450 + Eigenvalues --- 0.36462 0.36934 0.37550 0.38490 0.39921 + Eigenvalues --- 0.42198 0.42290 0.42545 0.42931 0.43290 + Eigenvalues --- 0.47069 0.47539 0.47625 0.47801 0.48013 + Eigenvalues --- 0.48409 0.51449 0.51687 0.51722 0.53855 + Eigenvalues --- 0.55152 0.64197 0.79536 0.91371 3.17592 + Eigenvalue 1 is 5.57D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42111 -0.41883 -0.40822 -0.39897 -0.39669 + D93 D77 D76 D83 D89 + 1 -0.38608 0.05976 0.05722 0.02996 -0.02953 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 + RFO step: Lambda=-7.08815081D-04. + DIIS inversion failure, remove point 10. + RFO-DIIS uses 9 points instead of 10 + EnCoef did 2 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.24357 0.28191 0.44779 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.02673 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.14882674 RMS(Int)= 0.00524887 + Iteration 2 RMS(Cart)= 0.01480011 RMS(Int)= 0.00005607 + Iteration 3 RMS(Cart)= 0.00012230 RMS(Int)= 0.00000932 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000932 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62739 0.00009 0.00051 0.00000 0.00051 2.62790 + R2 2.62776 0.00001 -0.00083 0.00000 -0.00083 2.62693 + R3 2.04953 -0.00005 -0.00009 0.00000 -0.00009 2.04943 + R4 2.62535 0.00004 -0.00027 0.00000 -0.00026 2.62509 + R5 2.04987 -0.00007 -0.00009 0.00000 -0.00009 2.04978 + R6 2.63706 -0.00029 -0.00002 0.00000 -0.00002 2.63704 + R7 2.04876 -0.00008 -0.00012 0.00000 -0.00012 2.04863 + R8 2.63280 -0.00075 -0.00111 0.00000 -0.00111 2.63169 + R9 2.89877 -0.00028 -0.00147 0.00000 -0.00147 2.89729 + R10 2.62368 -0.00010 0.00123 0.00000 0.00123 2.62491 + R11 4.06066 -0.00030 0.00119 0.00000 0.00119 4.06185 + R12 2.04560 0.00036 0.00032 0.00000 0.00032 2.04592 + R13 4.05191 0.00003 -0.01624 0.00000 -0.01624 4.03568 + R14 2.37437 0.00008 -0.00028 0.00000 -0.00028 2.37408 + R15 2.34855 -0.00096 -0.00084 0.00000 -0.00084 2.34771 + R16 2.53464 0.00139 -0.00079 0.00000 -0.00079 2.53385 + R17 2.83283 0.00023 0.00097 0.00000 0.00097 2.83379 + R18 3.41506 0.00153 -0.00099 0.00000 -0.00099 3.41407 + R19 2.64429 0.00014 -0.00008 0.00000 -0.00008 2.64421 + R20 2.64015 0.00002 0.00101 0.00000 0.00101 2.64116 + R21 2.62468 0.00014 0.00048 0.00000 0.00048 2.62516 + R22 2.05041 -0.00008 -0.00025 0.00000 -0.00025 2.05016 + R23 2.63013 -0.00002 -0.00058 0.00000 -0.00058 2.62955 + R24 2.04951 -0.00001 -0.00009 0.00000 -0.00009 2.04942 + R25 2.63229 0.00009 -0.00025 0.00000 -0.00025 2.63204 + R26 2.05015 0.00003 0.00001 0.00000 0.00001 2.05016 + R27 2.62750 -0.00007 0.00014 0.00000 0.00014 2.62764 + R28 2.05010 0.00004 0.00007 0.00000 0.00007 2.05018 + R29 2.04975 0.00002 0.00002 0.00000 0.00002 2.04977 + R30 2.63752 0.00036 -0.00209 0.00000 -0.00209 2.63543 + R31 2.61862 0.00055 0.00335 0.00000 0.00335 2.62197 + R32 2.05086 -0.00040 -0.00082 0.00000 -0.00082 2.05003 + R33 2.62871 0.00019 0.00313 0.00000 0.00313 2.63183 + R34 3.36559 0.00146 0.00002 0.00000 0.00002 3.36561 + R35 2.62865 0.00080 -0.00121 0.00000 -0.00120 2.62744 + R36 2.05091 -0.00027 -0.00044 0.00000 -0.00044 2.05047 + R37 2.63256 -0.00058 0.00179 0.00000 0.00179 2.63436 + R38 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2.775702 2.437153 1.389045 + 7 H 1.084513 2.155137 3.393519 3.896254 3.379353 + 8 H 2.150172 1.084699 2.147231 3.406979 3.842685 + 9 H 3.394815 2.155744 1.084090 2.128567 3.356557 + 10 H 2.148110 3.388525 3.858348 3.415190 2.154017 + 11 I 4.358729 4.905241 4.399097 3.106312 2.149439 + 12 C 4.343162 3.823898 2.533254 1.533182 2.572925 + 13 O 5.007572 4.760120 3.598321 2.356183 2.844814 + 14 O 5.027207 4.203769 2.817461 2.372883 3.638079 + 15 C 5.200514 6.104591 5.951968 4.851125 3.639957 + 16 C 5.100603 6.083799 6.131944 5.234453 4.025110 + 17 C 6.403143 7.465856 7.600805 6.733196 5.509336 + 18 C 7.274614 8.247538 8.363248 7.550871 6.447071 + 19 C 7.041440 8.217191 8.423966 7.537143 6.220179 + 20 C 8.548751 9.573024 9.734811 8.923865 7.790359 + 21 H 7.115560 7.954973 8.008623 7.248290 6.283685 + 22 C 8.351355 9.547443 9.788593 8.914661 7.605889 + 23 H 6.673170 7.888614 8.112934 7.215962 5.854351 + 24 C 9.033450 10.165393 10.384493 9.538846 8.303093 + 25 H 9.294627 10.255395 10.399687 9.625076 8.567063 + 26 H 8.963503 10.208210 10.486505 9.608418 8.264269 + 27 H 10.075661 11.222886 11.463465 10.623530 9.385148 + 28 C 5.420247 5.729503 5.294057 4.446993 4.006913 + 29 C 4.279801 4.718215 4.573115 3.961205 3.378692 + 30 C 3.745001 3.861173 3.753121 3.524680 3.340277 + 31 C 4.557658 4.259648 3.797956 3.643652 3.940633 + 32 C 5.644016 5.354960 4.633982 4.161822 4.492735 + 33 C 5.992244 5.985629 5.305089 4.520750 4.500261 + 34 H 6.080587 6.540553 6.125814 5.146256 4.521887 + 35 H 3.075917 3.267198 3.535290 3.634395 3.401477 + 36 H 4.630614 4.056561 3.631348 3.850852 4.404645 + 37 H 6.972013 6.941075 6.148810 5.263903 5.284178 + 38 S 4.216889 5.116154 5.358494 4.801982 3.783615 + 39 C 6.753234 6.214830 5.315588 4.962886 5.595273 + 40 H 6.659351 5.936162 5.065543 4.994213 5.805740 + 41 H 7.674522 7.197603 6.366941 6.007662 6.543622 + 42 H 7.054797 6.485660 5.412718 4.894505 5.609478 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144199 0.000000 + 8 H 3.390294 2.486342 0.000000 + 9 H 3.859697 4.298132 2.485735 0.000000 + 10 H 1.082655 2.468751 4.286575 4.942319 0.000000 + 11 I 3.036462 5.176330 5.989607 5.233699 3.069218 + 12 C 3.856049 5.427248 4.679651 2.686101 4.724462 + 13 O 4.215922 6.066806 5.702998 3.889300 4.878579 + 14 O 4.804453 6.090369 4.850329 2.474860 5.757327 + 15 C 3.866140 5.709384 7.133681 6.892968 3.334346 + 16 C 3.940413 5.450472 7.026377 7.095206 3.329897 + 17 C 5.310007 6.599504 8.360791 8.569651 4.564337 + 18 C 6.290699 7.456454 9.087698 9.269331 5.648552 + 19 C 5.919144 7.140525 9.114185 9.439560 5.019088 + 20 C 7.580241 8.649353 10.391424 10.651088 6.862164 + 21 H 6.215196 7.360716 8.762332 8.844202 5.732546 + 22 C 7.275803 8.377715 10.414663 10.801296 6.354666 + 23 H 5.516238 6.766864 8.800491 9.151690 4.559413 + 24 C 8.015173 9.066860 11.002478 11.356389 7.170396 + 25 H 8.387525 9.394812 11.037222 11.270568 7.732462 + 26 H 7.887942 8.938189 11.070911 11.520236 6.910975 + 27 H 9.077410 10.068262 12.043482 12.435915 8.213346 + 28 C 4.576151 6.113174 6.597784 5.907302 4.727650 + 29 C 3.586175 4.859480 5.536505 5.310760 3.728620 + 30 C 3.485492 4.352541 4.527884 4.360877 3.947552 + 31 C 4.413225 5.290019 4.823402 4.075673 5.063093 + 32 C 5.253874 6.464057 6.007358 4.816182 5.845690 + 33 C 5.299121 6.795594 6.784916 5.679412 5.676880 + 34 H 5.072543 6.730098 7.461560 6.797861 5.029684 + 35 H 3.150126 3.509298 3.801909 4.208645 3.621648 + 36 H 4.790900 5.322296 4.402655 3.681740 5.563757 + 37 H 6.198979 7.808842 7.759691 6.451233 6.544641 + 38 S 3.435716 4.473257 5.915876 6.283740 3.065235 + 39 C 6.477301 7.618388 6.748873 5.196527 7.174570 + 40 H 6.604128 7.495651 6.315312 4.772027 7.402643 + 41 H 7.376000 8.488949 7.704934 6.261930 7.999512 + 42 H 6.668718 8.003176 7.090638 5.238314 7.386145 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387353 0.000000 + 13 O 2.809167 1.256311 0.000000 + 14 O 4.585079 1.242353 2.245357 0.000000 + 15 C 2.135588 5.369429 4.884033 6.500057 0.000000 + 16 C 3.115597 5.959671 5.712168 6.995861 1.340857 + 17 C 4.469609 7.433970 7.123121 8.461677 2.403710 + 18 C 5.488087 8.189146 7.947657 9.107336 3.541977 + 19 C 5.056735 8.261590 7.840190 9.371618 2.963122 + 20 C 6.742162 9.550273 9.256218 10.478279 4.701644 + 21 H 5.491195 7.838350 7.700828 8.650289 3.809108 + 22 C 6.399917 9.615864 9.168250 10.712097 4.286560 + 23 H 4.691831 7.968229 7.499145 9.135144 2.789101 + 24 C 7.139401 10.200272 9.810877 11.218158 5.008688 + 25 H 7.572348 10.209908 9.960192 11.064586 5.608438 + 26 H 7.023860 10.319559 9.815730 11.457407 4.981221 + 27 H 8.196187 11.274999 10.866143 12.289756 6.064251 + 28 C 3.606005 4.692190 4.738858 5.302861 3.490460 + 29 C 3.586951 4.650543 4.921657 5.311541 3.441813 + 30 C 4.270583 4.336711 4.952755 4.759039 4.600634 + 31 C 4.869012 4.055167 4.808277 4.135645 5.543384 + 32 C 4.889414 4.093492 4.614004 4.110460 5.588817 + 33 C 4.283669 4.412859 4.568947 4.732022 4.657119 + 34 H 3.603822 5.322391 5.130194 6.045398 3.022184 + 35 H 4.710613 4.734880 5.460576 5.157499 5.008976 + 36 H 5.656100 4.288304 5.244269 4.115875 6.487120 + 37 H 4.739607 4.885354 4.852388 5.143264 5.094389 + 38 S 3.832317 5.771697 5.909801 6.624517 2.886901 + 39 C 6.014970 4.533077 5.106060 4.153990 6.927595 + 40 H 6.569286 4.649234 5.439586 4.056147 7.608025 + 41 H 6.801972 5.585799 6.070568 5.221934 7.492181 + 42 H 5.833085 4.140897 4.564065 3.700211 6.954359 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499579 0.000000 + 18 C 2.524398 1.399253 0.000000 + 19 C 2.514028 1.397640 2.404365 0.000000 + 20 C 3.801245 2.423207 1.389177 2.776669 0.000000 + 21 H 2.731005 2.152960 1.084898 3.389736 2.144730 + 22 C 3.796821 2.424516 2.778170 1.391500 2.404395 + 23 H 2.707369 2.146727 3.386789 1.084506 3.861142 + 24 C 4.304690 2.805714 2.412684 2.411819 1.392815 + 25 H 4.666724 3.402160 2.144122 3.861541 1.084895 + 26 H 4.659359 3.403110 3.863011 2.146419 3.390374 + 27 H 5.389326 3.890407 3.395761 3.396117 2.153251 + 28 C 3.170707 4.178724 4.240631 5.480224 5.548771 + 29 C 2.847923 3.998023 4.221950 5.268834 5.585763 + 30 C 4.082972 5.277381 5.503271 6.499097 6.842012 + 31 C 5.203285 6.407534 6.540200 7.668453 7.864260 + 32 C 5.406424 6.543657 6.577702 7.834757 7.863551 + 33 C 4.520013 5.539643 5.527702 6.826443 6.778654 + 34 H 2.761145 3.532678 3.541158 4.799622 4.786551 + 35 H 4.406032 5.571298 5.879845 6.694527 7.184705 + 36 H 6.151391 7.375368 7.524501 8.610256 8.839951 + 37 H 5.097766 5.989113 5.895546 7.234675 7.049497 + 38 S 1.806650 2.746598 3.186138 3.894808 4.502656 + 39 C 6.852795 7.975569 7.958508 9.261589 9.202390 + 40 H 7.498569 8.681436 8.708361 9.960678 9.978302 + 41 H 7.324293 8.303947 8.107578 9.632966 9.264232 + 42 H 7.085084 8.250611 8.333501 9.470623 9.582121 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863051 0.000000 + 23 H 4.285455 2.150328 0.000000 + 24 C 3.393090 1.390486 3.394172 0.000000 + 25 H 2.463015 3.389676 4.946017 2.152165 0.000000 + 26 H 4.947895 1.084906 2.471385 2.150618 4.290189 + 27 H 4.287909 2.152090 4.291642 1.084694 2.482304 + 28 C 3.534432 6.548146 5.825406 6.581961 5.932079 + 29 C 3.598325 6.415476 5.530717 6.553845 6.054985 + 30 C 4.837649 7.666985 6.678883 7.820526 7.260023 + 31 C 5.771081 8.826536 7.860241 8.917757 8.192631 + 32 C 5.759212 8.944311 8.086962 8.961941 8.129169 + 33 C 4.742895 7.877015 7.145765 7.861035 7.055381 + 34 H 2.932093 5.783673 5.224525 5.782883 5.193793 + 35 H 5.306794 7.865616 6.804081 8.084982 7.641662 + 36 H 6.754212 9.782107 8.759256 9.889602 9.153527 + 37 H 5.125073 8.206377 7.589578 8.129510 7.261852 + 38 S 2.909318 5.029515 4.163304 5.283347 5.139656 + 39 C 7.104174 10.353040 9.508271 10.331341 9.396981 + 40 H 7.853586 11.090677 10.162029 11.103565 10.185483 + 41 H 7.178857 10.627850 9.986185 10.467084 9.335208 + 42 H 7.552399 10.589597 9.648032 10.644152 9.832779 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482256 0.000000 + 28 C 7.534571 7.585134 0.000000 + 29 C 7.375885 7.589000 1.394607 0.000000 + 30 C 8.603261 8.845913 2.405874 1.392706 0.000000 + 31 C 9.784734 9.930221 2.773779 2.411618 1.390384 + 32 C 9.924475 9.951061 2.428952 2.812383 2.426401 + 33 C 8.861294 8.833755 1.387489 2.408798 2.769976 + 34 H 6.768217 6.764728 1.084831 2.154265 3.391981 + 35 H 8.752355 9.102176 3.392748 2.153367 1.085060 + 36 H 10.725592 10.899300 3.859366 3.389294 2.140348 + 37 H 9.180186 9.054563 2.138076 3.387784 3.855965 + 38 S 5.944046 6.324901 2.794298 1.781005 2.724738 + 39 C 11.334305 11.296849 3.804974 4.317076 3.811770 + 40 H 12.064640 12.084028 4.583956 4.827221 4.023757 + 41 H 11.643375 11.378249 4.168554 4.823074 4.442883 + 42 H 11.531792 11.618684 4.132974 4.806560 4.451772 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394041 0.000000 + 33 C 2.391795 1.397583 0.000000 + 34 H 3.858567 3.407124 2.145369 0.000000 + 35 H 2.145714 3.402969 3.854576 4.294143 0.000000 + 36 H 1.085678 2.148931 3.380591 4.944159 2.455920 + 37 H 3.379398 2.150808 1.086063 2.456823 4.940475 + 38 S 4.030412 4.591517 4.074217 2.958183 2.842822 + 39 C 2.530150 1.504782 2.521110 4.665988 4.674474 + 40 H 2.636207 2.156255 3.427739 5.536256 4.693244 + 41 H 3.237515 2.156060 2.859413 4.920082 5.333708 + 42 H 3.264755 2.151059 2.812870 4.868958 5.342171 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283504 0.000000 + 38 S 4.864194 4.931974 0.000000 + 39 C 2.738505 2.719467 6.096249 0.000000 + 40 H 2.387250 3.777607 6.566286 1.091987 0.000000 + 41 H 3.474809 2.811991 6.569706 1.094580 1.769954 + 42 H 3.521899 2.733546 6.570000 1.093862 1.768619 + 41 42 + 41 H 0.000000 + 42 H 1.764324 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.810773 -1.400663 2.983643 + 2 6 0 -3.132058 -0.983662 2.864682 + 3 6 0 -3.675712 -0.751861 1.607538 + 4 6 0 -2.921724 -0.920955 0.445548 + 5 6 0 -1.590634 -1.300261 0.599626 + 6 6 0 -1.030863 -1.560172 1.844033 + 7 1 0 -1.380570 -1.599310 3.959160 + 8 1 0 -3.742091 -0.849643 3.751514 + 9 1 0 -4.707332 -0.437095 1.498296 + 10 1 0 0.000390 -1.877898 1.931830 + 11 53 0 -0.289090 -1.495871 -1.099730 + 12 6 0 -3.584405 -0.731562 -0.923989 + 13 8 0 -2.976676 -1.266781 -1.884470 + 14 8 0 -4.654303 -0.100755 -0.953029 + 15 6 0 1.773245 -1.051179 -0.768426 + 16 6 0 2.253868 -0.197359 0.146937 + 17 6 0 3.738547 0.011539 0.118163 + 18 6 0 4.286052 1.298488 0.074464 + 19 6 0 4.605764 -1.084379 0.100955 + 20 6 0 5.660596 1.481806 -0.008206 + 21 1 0 3.629008 2.161574 0.093930 + 22 6 0 5.983000 -0.900641 0.025230 + 23 1 0 4.193560 -2.086114 0.153566 + 24 6 0 6.515554 0.382532 -0.032266 + 25 1 0 6.065866 2.487068 -0.055137 + 26 1 0 6.640093 -1.763890 0.017953 + 27 1 0 7.589002 0.527300 -0.089815 + 28 6 0 0.183208 2.054976 -0.685373 + 29 6 0 0.113837 1.616751 0.636775 + 30 6 0 -1.024367 1.895533 1.389373 + 31 6 0 -2.078678 2.603619 0.823505 + 32 6 0 -2.032642 3.032830 -0.502018 + 33 6 0 -0.883928 2.743851 -1.243762 + 34 1 0 1.061408 1.840202 -1.284953 + 35 1 0 -1.104480 1.537710 2.410597 + 36 1 0 -2.962148 2.803847 1.421908 + 37 1 0 -0.822715 3.063311 -2.279972 + 38 16 0 1.458321 0.774250 1.445808 + 39 6 0 -3.179880 3.778824 -1.127882 + 40 1 0 -4.017988 3.871406 -0.434024 + 41 1 0 -2.876648 4.785987 -1.430830 + 42 1 0 -3.536953 3.260657 -2.022609 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2631406 0.1129610 0.1019687 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3364.4347739284 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3364.3977105866 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3364.3923156510 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.11D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.63D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.995979 0.089198 0.002396 -0.007965 Ang= 10.28 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38513667. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3578. + Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 3571 876. + Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3578. + Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3074 2356. + Error on total polarization charges = 0.06451 + SCF Done: E(RwB97XD) = -8316.25177228 A.U. after 18 cycles + NFock= 18 Conv=0.51D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.39 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000076359 0.000017707 0.000040011 + 2 6 -0.000031066 -0.000036842 -0.000083909 + 3 6 0.000001132 -0.000052770 -0.000052941 + 4 6 0.000127872 0.000140382 0.000080011 + 5 6 0.000139960 0.000090063 0.000009783 + 6 6 -0.000165344 0.000005184 -0.000092566 + 7 1 -0.000012909 0.000000687 -0.000005499 + 8 1 0.000007404 -0.000009391 -0.000010694 + 9 1 0.000016032 -0.000004517 0.000009163 + 10 1 0.000219436 0.000135181 -0.000114685 + 11 53 -0.000087266 -0.000418577 0.000475094 + 12 6 0.000041116 -0.000076876 0.000158511 + 13 8 0.000025080 0.000019735 -0.000135913 + 14 8 0.000003678 0.000104011 -0.000042460 + 15 6 -0.000152411 -0.000002304 -0.000532657 + 16 6 0.000284661 0.000016701 0.000233532 + 17 6 -0.000082358 0.000061201 0.000009360 + 18 6 0.000084373 0.000039779 0.000014442 + 19 6 -0.000020747 0.000020581 -0.000052406 + 20 6 -0.000017839 0.000008204 0.000011176 + 21 1 0.000009722 -0.000043813 0.000015591 + 22 6 0.000029119 -0.000004303 0.000011369 + 23 1 0.000016451 -0.000007873 0.000033824 + 24 6 0.000013866 -0.000028887 -0.000003083 + 25 1 0.000017429 0.000011051 0.000016304 + 26 1 0.000010458 -0.000006775 -0.000006759 + 27 1 0.000012471 -0.000011190 0.000011301 + 28 6 0.000007144 0.000269554 0.000010167 + 29 6 -0.000044620 0.000008952 0.000153163 + 30 6 0.000179297 -0.000296135 -0.000168674 + 31 6 -0.000238990 0.000367937 -0.000069848 + 32 6 -0.000150629 -0.000031641 0.000404553 + 33 6 0.000116817 -0.000123793 -0.000088920 + 34 1 -0.000072541 0.000056159 0.000067625 + 35 1 0.000068063 0.000263318 0.000081038 + 36 1 -0.000041185 0.000012715 -0.000014777 + 37 1 0.000012051 0.000040079 0.000000719 + 38 16 -0.000218924 -0.000271826 -0.000153519 + 39 6 -0.000088281 -0.000500186 -0.000085444 + 40 1 0.000019657 -0.000006050 0.000141839 + 41 1 0.000124091 -0.000077605 -0.000132196 + 42 1 -0.000085912 0.000322173 -0.000141624 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000532657 RMS 0.000141509 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001010665 RMS 0.000142693 + Search for a local minimum. + Step number 54 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 18 19 21 + 23 25 26 27 29 + 30 31 32 33 34 + 35 36 37 38 39 + 40 41 42 43 44 + 45 46 47 48 49 + 50 51 52 53 54 + DE= -3.01D-04 DEPred=-2.21D-04 R= 1.36D+00 + TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 8.4090D-02 9.0746D-01 + Trust test= 1.36D+00 RLast= 3.02D-01 DXMaxT set to 8.41D-02 + ITU= 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 + ITU= 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 + ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00010 0.00183 0.00626 0.00800 0.01191 + Eigenvalues --- 0.01487 0.01613 0.01676 0.01760 0.01777 + Eigenvalues --- 0.01816 0.01846 0.01882 0.02004 0.02084 + Eigenvalues --- 0.02129 0.02263 0.02338 0.02377 0.02422 + Eigenvalues --- 0.02459 0.02547 0.02588 0.02636 0.02680 + Eigenvalues --- 0.02788 0.02820 0.02879 0.02910 0.02953 + Eigenvalues --- 0.02963 0.03232 0.04102 0.05248 0.05632 + Eigenvalues --- 0.06591 0.07829 0.10539 0.10696 0.10927 + Eigenvalues --- 0.11165 0.11218 0.11390 0.11585 0.11699 + Eigenvalues --- 0.12057 0.12152 0.12231 0.12308 0.12329 + Eigenvalues --- 0.12473 0.12536 0.12777 0.12877 0.14093 + Eigenvalues --- 0.14744 0.15644 0.17040 0.17798 0.17977 + Eigenvalues --- 0.18720 0.19015 0.19247 0.19334 0.19450 + Eigenvalues --- 0.19506 0.19753 0.19907 0.20343 0.20695 + Eigenvalues --- 0.21444 0.22302 0.24270 0.25285 0.26438 + Eigenvalues --- 0.27643 0.28376 0.29776 0.30547 0.32082 + Eigenvalues --- 0.32749 0.33909 0.34156 0.34737 0.35669 + Eigenvalues --- 0.36001 0.36029 0.36071 0.36113 0.36169 + Eigenvalues --- 0.36230 0.36242 0.36279 0.36317 0.36452 + Eigenvalues --- 0.36480 0.36848 0.38057 0.38789 0.39917 + Eigenvalues --- 0.42232 0.42320 0.42545 0.42991 0.43458 + Eigenvalues --- 0.47150 0.47570 0.47795 0.47897 0.48034 + Eigenvalues --- 0.48436 0.51656 0.51710 0.51992 0.54033 + Eigenvalues --- 0.55749 0.63910 0.79350 0.91856 3.64273 + Eigenvalue 1 is 9.84D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42144 -0.42031 -0.40891 -0.39985 -0.39872 + D93 D77 D76 D89 D39 + 1 -0.38731 0.04352 0.04166 -0.02825 0.02771 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 + RFO step: Lambda=-4.51573318D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 5 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.00234 0.00000 0.34886 0.41158 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.16421 0.00000 0.07300 + Iteration 1 RMS(Cart)= 0.04251541 RMS(Int)= 0.00083825 + Iteration 2 RMS(Cart)= 0.00106614 RMS(Int)= 0.00000159 + Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000133 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62790 0.00003 0.00014 0.00000 0.00014 2.62804 + R2 2.62693 0.00006 -0.00014 0.00000 -0.00014 2.62679 + R3 2.04943 -0.00001 -0.00003 0.00000 -0.00003 2.04940 + R4 2.62509 -0.00002 0.00002 0.00000 0.00002 2.62511 + R5 2.04978 -0.00001 -0.00003 0.00000 -0.00003 2.04976 + R6 2.63704 -0.00007 -0.00013 0.00000 -0.00013 2.63691 + R7 2.04863 -0.00002 -0.00005 0.00000 -0.00005 2.04859 + R8 2.63169 -0.00020 -0.00047 0.00000 -0.00047 2.63121 + R9 2.89729 0.00000 -0.00042 0.00000 -0.00042 2.89687 + R10 2.62491 -0.00026 0.00002 0.00000 0.00002 2.62493 + R11 4.06185 -0.00045 -0.00142 0.00000 -0.00142 4.06044 + R12 2.04592 0.00020 0.00022 0.00000 0.00022 2.04614 + R13 4.03568 -0.00022 -0.00325 0.00000 -0.00325 4.03242 + R14 2.37408 0.00013 0.00011 0.00000 0.00011 2.37419 + R15 2.34771 0.00003 -0.00018 0.00000 -0.00018 2.34752 + R16 2.53385 0.00027 0.00032 0.00000 0.00032 2.53417 + R17 2.83379 0.00007 0.00029 0.00000 0.00029 2.83408 + R18 3.41407 0.00020 0.00016 0.00000 0.00016 3.41424 + R19 2.64421 0.00005 0.00001 0.00000 0.00001 2.64422 + R20 2.64116 0.00004 0.00037 0.00000 0.00037 2.64152 + R21 2.62516 0.00004 0.00014 0.00000 0.00014 2.62530 + R22 2.05016 -0.00003 -0.00010 0.00000 -0.00010 2.05006 + R23 2.62955 0.00002 -0.00015 0.00000 -0.00015 2.62941 + R24 2.04942 -0.00001 -0.00004 0.00000 -0.00004 2.04937 + R25 2.63204 0.00004 -0.00002 0.00000 -0.00002 2.63202 + R26 2.05016 0.00002 0.00002 0.00000 0.00002 2.05017 + R27 2.62764 -0.00002 0.00000 0.00000 0.00000 2.62764 + R28 2.05018 0.00002 0.00004 0.00000 0.00004 2.05021 + R29 2.04977 0.00001 0.00001 0.00000 0.00001 2.04979 + R30 2.63543 0.00013 -0.00065 0.00000 -0.00065 2.63477 + R31 2.62197 -0.00001 0.00099 0.00000 0.00099 2.62296 + R32 2.05003 -0.00009 -0.00032 0.00000 -0.00032 2.04972 + R33 2.63183 0.00002 0.00097 0.00000 0.00097 2.63280 + R34 3.36561 0.00028 0.00018 0.00000 0.00018 3.36579 + R35 2.62744 0.00028 -0.00027 0.00000 -0.00027 2.62718 + R36 2.05047 -0.00012 -0.00010 0.00000 -0.00010 2.05036 + R37 2.63436 -0.00030 0.00048 0.00000 0.00048 2.63484 + R38 2.05163 0.00002 0.00012 0.00000 0.00012 2.05175 + R39 2.64105 0.00016 -0.00048 0.00000 -0.00048 2.64057 + R40 2.84363 -0.00009 0.00000 0.00000 0.00000 2.84363 + R41 2.05236 0.00002 0.00004 0.00000 0.00004 2.05240 + R42 2.06356 0.00008 0.00026 0.00000 0.00026 2.06381 + R43 2.06846 -0.00007 -0.00056 0.00000 -0.00056 2.06789 + R44 2.06710 0.00012 0.00044 0.00000 0.00044 2.06754 + A1 2.09133 -0.00003 -0.00018 0.00000 -0.00018 2.09116 + A2 2.10455 0.00001 0.00003 0.00000 0.00003 2.10459 + A3 2.08729 0.00002 0.00014 0.00000 0.00014 2.08743 + A4 2.09359 0.00002 0.00033 0.00000 0.00033 2.09391 + A5 2.09609 -0.00002 -0.00019 0.00000 -0.00019 2.09590 + A6 2.09345 -0.00000 -0.00014 0.00000 -0.00014 2.09331 + A7 2.11987 -0.00006 -0.00043 0.00000 -0.00043 2.11944 + A8 2.10838 0.00002 -0.00018 0.00000 -0.00018 2.10820 + A9 2.05492 0.00004 0.00060 0.00000 0.00060 2.05553 + A10 2.04577 -0.00001 0.00016 0.00000 0.00016 2.04593 + A11 2.08899 0.00014 0.00050 0.00000 0.00050 2.08949 + A12 2.14790 -0.00013 -0.00080 0.00000 -0.00080 2.14710 + A13 2.13562 0.00018 0.00020 0.00000 0.00021 2.13582 + A14 2.11307 -0.00019 0.00016 0.00000 0.00016 2.11323 + A15 2.03446 0.00000 -0.00034 0.00000 -0.00034 2.03413 + A16 2.07930 -0.00010 -0.00019 0.00000 -0.00018 2.07911 + A17 2.09624 0.00022 0.00122 0.00000 0.00122 2.09746 + A18 2.10763 -0.00012 -0.00103 0.00000 -0.00103 2.10660 + A19 2.02991 -0.00013 0.00390 0.00000 0.00390 2.03381 + A20 2.00558 0.00002 -0.00012 0.00000 -0.00012 2.00546 + A21 2.04410 0.00007 -0.00010 0.00000 -0.00010 2.04400 + A22 2.23323 -0.00009 0.00016 0.00000 0.00016 2.23339 + A23 2.19524 -0.00101 0.00200 0.00000 0.00200 2.19725 + A24 2.01583 0.00022 0.00057 0.00000 0.00057 2.01640 + A25 2.31232 -0.00041 0.00096 0.00000 0.00096 2.31328 + A26 1.95503 0.00019 -0.00157 0.00000 -0.00157 1.95346 + A27 2.11311 0.00021 0.00209 0.00000 0.00209 2.11520 + A28 2.10056 -0.00015 -0.00150 0.00000 -0.00150 2.09905 + A29 2.06919 -0.00006 -0.00052 0.00000 -0.00052 2.06867 + A30 2.10644 0.00001 0.00014 0.00000 0.00014 2.10658 + A31 2.08767 -0.00003 0.00005 0.00000 0.00005 2.08772 + A32 2.08902 0.00001 -0.00018 0.00000 -0.00018 2.08883 + A33 2.10745 0.00005 0.00044 0.00000 0.00044 2.10789 + A34 2.08041 -0.00002 -0.00029 0.00000 -0.00029 2.08012 + A35 2.09531 -0.00004 -0.00016 0.00000 -0.00016 2.09515 + A36 2.09930 0.00001 0.00017 0.00000 0.00017 2.09948 + A37 2.08802 0.00001 -0.00008 0.00000 -0.00008 2.08794 + A38 2.09586 -0.00002 -0.00009 0.00000 -0.00009 2.09577 + A39 2.09806 -0.00001 -0.00009 0.00000 -0.00009 2.09797 + A40 2.08835 0.00000 -0.00004 0.00000 -0.00004 2.08832 + A41 2.09675 0.00000 0.00012 0.00000 0.00012 2.09687 + A42 2.08578 -0.00000 -0.00014 0.00000 -0.00014 2.08564 + A43 2.09792 0.00001 0.00012 0.00000 0.00012 2.09804 + A44 2.09947 -0.00001 0.00002 0.00000 0.00002 2.09949 + A45 2.09357 0.00000 0.00002 0.00000 0.00002 2.09360 + A46 2.09675 0.00004 0.00077 0.00000 0.00077 2.09752 + A47 2.09264 -0.00005 -0.00071 0.00000 -0.00071 2.09193 + A48 2.08296 -0.00016 -0.00102 0.00000 -0.00102 2.08194 + A49 2.14331 0.00032 0.00548 0.00000 0.00548 2.14880 + A50 2.05575 -0.00016 -0.00467 0.00000 -0.00467 2.05108 + A51 2.09640 0.00014 0.00091 0.00000 0.00091 2.09731 + A52 2.09777 -0.00004 -0.00033 0.00000 -0.00033 2.09745 + A53 2.08863 -0.00010 -0.00050 0.00000 -0.00050 2.08814 + A54 2.11617 -0.00006 0.00007 0.00000 0.00008 2.11625 + A55 2.07906 0.00006 -0.00002 0.00000 -0.00001 2.07904 + A56 2.08769 -0.00001 -0.00002 0.00000 -0.00002 2.08766 + A57 2.05797 -0.00001 -0.00099 0.00000 -0.00099 2.05698 + A58 2.12108 0.00001 -0.00024 0.00000 -0.00024 2.12084 + A59 2.10412 -0.00000 0.00120 0.00000 0.00120 2.10533 + A60 2.11908 0.00008 0.00100 0.00000 0.00100 2.12009 + A61 2.07906 -0.00004 -0.00093 0.00000 -0.00093 2.07814 + A62 2.08504 -0.00004 -0.00008 0.00000 -0.00008 2.08496 + A63 1.83406 0.00081 0.00600 0.00000 0.00600 1.84007 + A64 1.94217 -0.00008 -0.00037 0.00000 -0.00037 1.94181 + A65 1.93913 -0.00028 0.00052 0.00000 0.00052 1.93965 + A66 1.93289 0.00041 -0.00027 0.00000 -0.00027 1.93262 + A67 1.88649 0.00011 0.00106 0.00000 0.00105 1.88754 + A68 1.88531 0.00003 -0.00107 0.00000 -0.00107 1.88424 + A69 1.87540 -0.00020 0.00013 0.00000 0.00014 1.87554 + D1 0.02082 -0.00005 0.00040 0.00000 0.00040 0.02122 + D2 -3.13253 -0.00001 -0.00035 0.00000 -0.00035 -3.13287 + D3 -3.12506 -0.00004 0.00092 0.00000 0.00092 -3.12414 + D4 0.00477 0.00000 0.00017 0.00000 0.00018 0.00495 + D5 -0.00177 -0.00001 0.00010 0.00000 0.00010 -0.00167 + D6 3.13408 -0.00001 0.00040 0.00000 0.00041 3.13449 + D7 -3.13911 -0.00002 -0.00042 0.00000 -0.00042 -3.13953 + D8 -0.00326 -0.00002 -0.00011 0.00000 -0.00011 -0.00337 + D9 -0.00606 0.00004 0.00066 0.00000 0.00065 -0.00541 + D10 3.12968 0.00004 -0.00123 0.00000 -0.00123 3.12844 + D11 -3.13591 0.00000 0.00140 0.00000 0.00140 -3.13451 + D12 -0.00018 0.00000 -0.00049 0.00000 -0.00049 -0.00066 + D13 -0.02691 0.00003 -0.00214 0.00000 -0.00214 -0.02905 + D14 3.08087 0.00001 -0.00642 0.00000 -0.00641 3.07445 + D15 3.12036 0.00003 -0.00030 0.00000 -0.00030 3.12006 + D16 -0.05505 0.00001 -0.00458 0.00000 -0.00458 -0.05962 + D17 0.04692 -0.00008 0.00269 0.00000 0.00269 0.04960 + D18 -3.08538 -0.00010 -0.00288 0.00000 -0.00288 -3.08825 + D19 -3.05962 -0.00008 0.00709 0.00000 0.00709 -3.05253 + D20 0.09127 -0.00009 0.00152 0.00000 0.00153 0.09280 + D21 -2.79477 -0.00000 0.01673 0.00000 0.01673 -2.77804 + D22 0.32333 0.00010 0.01468 0.00000 0.01468 0.33802 + D23 0.31094 -0.00001 0.01221 0.00000 0.01221 0.32315 + D24 -2.85414 0.00009 0.01017 0.00000 0.01017 -2.84398 + D25 -0.03320 0.00008 -0.00170 0.00000 -0.00170 -0.03490 + D26 3.11417 0.00008 -0.00202 0.00000 -0.00202 3.11215 + D27 3.09948 0.00009 0.00362 0.00000 0.00363 3.10311 + D28 -0.03633 0.00009 0.00331 0.00000 0.00331 -0.03302 + D29 2.59201 -0.00019 -0.01446 0.00000 -0.01446 2.57755 + D30 -0.54080 -0.00021 -0.01971 0.00000 -0.01971 -0.56051 + D31 -0.49576 0.00032 0.02291 0.00000 0.02291 -0.47285 + D32 -3.07118 -0.00008 -0.00875 0.00000 -0.00875 -3.07992 + D33 0.07479 0.00008 -0.00197 0.00000 -0.00196 0.07282 + D34 2.24466 0.00014 0.01056 0.00000 0.01056 2.25522 + D35 -0.86899 0.00009 0.00760 0.00000 0.00760 -0.86139 + D36 -0.90041 0.00000 0.00518 0.00000 0.00518 -0.89523 + D37 2.26912 -0.00004 0.00222 0.00000 0.00222 2.27135 + D38 -0.87714 0.00002 0.00110 0.00000 0.00110 -0.87604 + D39 2.26871 0.00018 0.00769 0.00000 0.00769 2.27640 + D40 -3.09446 -0.00005 -0.00303 0.00000 -0.00303 -3.09749 + D41 0.03483 -0.00001 -0.00211 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-0.55796 + D77 2.60628 0.00003 0.03408 0.00000 0.03408 2.64036 + D78 0.01498 0.00003 0.00131 0.00000 0.00131 0.01629 + D79 3.13156 -0.00002 0.00319 0.00000 0.00319 3.13475 + D80 -3.09696 -0.00004 -0.00217 0.00000 -0.00217 -3.09913 + D81 0.01962 -0.00008 -0.00029 0.00000 -0.00029 0.01933 + D82 -0.01366 -0.00009 0.00043 0.00000 0.00043 -0.01323 + D83 3.12287 -0.00007 -0.00332 0.00000 -0.00331 3.11956 + D84 -3.13012 -0.00005 -0.00146 0.00000 -0.00146 -3.13158 + D85 0.00641 -0.00003 -0.00521 0.00000 -0.00520 0.00120 + D86 -0.00287 0.00005 -0.00096 0.00000 -0.00096 -0.00383 + D87 3.13777 0.00006 0.00144 0.00000 0.00144 3.13920 + D88 -3.13945 0.00003 0.00275 0.00000 0.00275 -3.13670 + D89 0.00119 0.00004 0.00515 0.00000 0.00515 0.00633 + D90 -0.05205 0.00011 0.04956 0.00000 0.04956 -0.00250 + D91 2.05097 0.00001 0.05099 0.00000 0.05100 2.10196 + D92 -2.14937 -0.00015 0.05133 0.00000 0.05133 -2.09804 + D93 3.08434 0.00013 0.04571 0.00000 0.04571 3.13005 + D94 -1.09582 0.00003 0.04714 0.00000 0.04715 -1.04868 + D95 0.98703 -0.00013 0.04748 0.00000 0.04748 1.03451 + Item Value Threshold Converged? + Maximum Force 0.001011 0.000450 NO + RMS Force 0.000143 0.000300 YES + Maximum Displacement 0.184065 0.001800 NO + RMS Displacement 0.042714 0.001200 NO + Predicted change in Energy=-1.192884D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.386541 -2.914970 2.179337 + 2 6 0 -2.738283 -2.608928 2.294134 + 3 6 0 -3.390300 -1.947645 1.261025 + 4 6 0 -2.716760 -1.571156 0.098391 + 5 6 0 -1.355087 -1.854078 0.031152 + 6 6 0 -0.686205 -2.534980 1.040330 + 7 1 0 -0.871507 -3.445225 2.972874 + 8 1 0 -3.287129 -2.896196 3.184519 + 9 1 0 -4.446399 -1.713327 1.331351 + 10 1 0 0.367908 -2.764449 0.947710 + 11 53 0 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6.088129 6.131605 5.232051 4.026170 + 17 C 6.414523 7.471804 7.601086 6.731033 5.511078 + 18 C 7.278775 8.246614 8.359097 7.547474 6.447804 + 19 C 7.060423 8.230501 8.429194 7.536960 6.223550 + 20 C 8.553961 9.573076 9.731264 8.920772 7.791400 + 21 H 7.113407 7.947981 8.000695 7.243934 6.283577 + 22 C 8.369160 9.559809 9.793093 8.914201 7.609016 + 23 H 6.697814 7.907411 8.121922 7.217134 5.858645 + 24 C 9.045021 10.171699 10.385029 9.537150 8.305295 + 25 H 9.295509 10.251155 10.393364 9.621176 8.567449 + 26 H 8.984990 10.224360 10.493459 9.608702 8.267848 + 27 H 10.087010 11.229051 11.463902 10.621847 9.387350 + 28 C 5.365181 5.662200 5.220839 4.378963 3.951489 + 29 C 4.248307 4.683596 4.543552 3.941563 3.362033 + 30 C 3.725290 3.844404 3.759471 3.554606 3.366372 + 31 C 4.521095 4.218436 3.783885 3.665682 3.960264 + 32 C 5.586660 5.281887 4.569674 4.129570 4.475194 + 33 C 5.926527 5.902080 5.216657 4.447640 4.448447 + 34 H 6.025202 6.470912 6.043125 5.060634 4.449642 + 35 H 3.092453 3.298888 3.596166 3.710720 3.464858 + 36 H 4.606619 4.034809 3.654158 3.911828 4.449853 + 37 H 6.898209 6.845253 6.041941 5.169359 5.216884 + 38 S 4.216439 5.114910 5.357107 4.801038 3.782284 + 39 C 6.688160 6.129733 5.240167 4.926730 5.576543 + 40 H 6.621529 5.886461 5.046258 5.023618 5.835311 + 41 H 7.626936 7.135289 6.304402 5.964302 6.514596 + 42 H 6.940427 6.336352 5.263583 4.796631 5.550358 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144203 0.000000 + 8 H 3.390108 2.486254 0.000000 + 9 H 3.859905 4.298130 2.485421 0.000000 + 10 H 1.082769 2.469998 4.287187 4.942630 0.000000 + 11 I 3.035490 5.175450 5.988543 5.233318 3.067051 + 12 C 3.855137 5.426538 4.679492 2.687233 4.722725 + 13 O 4.214360 6.063365 5.699126 3.887427 4.876348 + 14 O 4.803829 6.091746 4.853806 2.479839 5.755626 + 15 C 3.876599 5.723300 7.139477 6.891252 3.350066 + 16 C 3.949346 5.463837 7.031445 7.093194 3.344399 + 17 C 5.320357 6.616322 8.367824 8.567815 4.580585 + 18 C 6.296448 7.464234 9.086448 9.263078 5.659720 + 19 C 5.934125 7.167042 9.130049 9.442547 5.039810 + 20 C 7.586572 8.658543 10.391306 10.645279 6.873740 + 21 H 6.217146 7.360411 8.753668 8.834294 5.739774 + 22 C 7.289640 8.403041 10.429617 10.803515 6.373657 + 23 H 5.534716 6.800382 8.822859 9.158453 4.583685 + 24 C 8.025275 9.084222 11.010035 11.354611 7.185591 + 25 H 8.391272 9.398468 11.031759 11.261914 7.741401 + 26 H 7.903645 8.968367 11.090644 11.524932 6.931398 + 27 H 9.087257 10.085388 12.050905 12.433993 8.228063 + 28 C 4.528933 6.065352 6.529814 5.831285 4.695805 + 29 C 3.563624 4.828094 5.499597 5.282126 3.712732 + 30 C 3.486359 4.320555 4.500524 4.369257 3.946731 + 31 C 4.404412 5.241321 4.766504 4.062611 5.056847 + 32 C 5.222206 6.403480 5.921982 4.745068 5.825931 + 33 C 5.250161 6.734793 6.695997 5.583582 5.645233 + 34 H 5.018971 6.686645 7.393903 6.710637 4.993357 + 35 H 3.184297 3.499719 3.817687 4.270788 3.640651 + 36 H 4.798075 5.276975 4.356919 3.711019 5.567026 + 37 H 6.141103 7.742762 7.658540 6.332448 6.507048 + 38 S 3.435340 4.473908 5.914843 6.282630 3.065910 + 39 C 6.442413 7.548277 6.645970 5.107747 7.152443 + 40 H 6.601640 7.442245 6.239502 4.746676 7.404827 + 41 H 7.344152 8.441894 7.633758 6.189439 7.977959 + 42 H 6.595711 7.887179 6.919003 5.061772 7.336644 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.385763 0.000000 + 13 O 2.813043 1.256367 0.000000 + 14 O 4.580556 1.242256 2.245408 0.000000 + 15 C 2.133866 5.361638 4.883217 6.485586 0.000000 + 16 C 3.115614 5.954035 5.715423 6.982833 1.341024 + 17 C 4.469575 7.427640 7.125870 8.446999 2.404414 + 18 C 5.495575 8.185437 7.958218 9.092914 3.547112 + 19 C 5.049600 8.253485 7.836015 9.357049 2.959668 + 20 C 6.748783 9.546312 9.266176 10.463428 4.706303 + 21 H 5.504499 7.837199 7.717863 8.636939 3.816936 + 22 C 6.394614 9.607959 9.165340 10.696933 4.284871 + 23 H 4.677657 7.958588 7.488604 9.121220 2.781207 + 24 C 7.140481 10.194386 9.814705 11.202949 5.010622 + 25 H 7.582591 10.207445 9.974550 11.049962 5.614736 + 26 H 7.014681 10.310344 9.808473 11.442083 4.977645 + 27 H 8.197524 11.269197 10.870267 12.274371 6.066406 + 28 C 3.588273 4.631686 4.708378 5.227777 3.487331 + 29 C 3.600360 4.644936 4.938291 5.295064 3.451165 + 30 C 4.322064 4.389057 5.024064 4.800367 4.628284 + 31 C 4.928481 4.114623 4.894777 4.181855 5.576283 + 32 C 4.927807 4.092585 4.658028 4.084443 5.615043 + 33 C 4.285150 4.351261 4.550933 4.645978 4.667054 + 34 H 3.551007 5.232320 5.061450 5.942781 2.996995 + 35 H 4.776859 4.824906 5.557949 5.241899 5.042307 + 36 H 5.732770 4.393648 5.366776 4.219454 6.527409 + 37 H 4.723593 4.790183 4.800732 5.018546 5.097168 + 38 S 3.835872 5.773718 5.921796 6.620443 2.887724 + 39 C 6.056596 4.531431 5.155332 4.122026 6.956616 + 40 H 6.652867 4.734815 5.566323 4.129705 7.657048 + 41 H 6.809541 5.556229 6.076810 5.166996 7.491711 + 42 H 5.865144 4.073149 4.573824 3.576760 6.993195 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499733 0.000000 + 18 C 2.526024 1.399258 0.000000 + 19 C 2.513247 1.397835 2.404165 0.000000 + 20 C 3.802564 2.423374 1.389252 2.776342 0.000000 + 21 H 2.733562 2.152951 1.084844 3.389619 2.144641 + 22 C 3.796551 2.424924 2.778229 1.391422 2.404287 + 23 H 2.705536 2.146702 3.386532 1.084482 3.860782 + 24 C 4.305356 2.806160 2.412857 2.411689 1.392805 + 25 H 4.668397 3.402273 2.144148 3.861224 1.084904 + 26 H 4.658589 3.403450 3.863088 2.146343 3.390358 + 27 H 5.390012 3.890860 3.395957 3.396014 2.153318 + 28 C 3.176120 4.199714 4.280141 5.496070 5.592524 + 29 C 2.854601 4.006270 4.233993 5.275527 5.598066 + 30 C 4.095865 5.281694 5.500863 6.504860 6.836782 + 31 C 5.219432 6.417364 6.545083 7.679750 7.867165 + 32 C 5.422516 6.562239 6.600593 7.853065 7.888738 + 33 C 4.531180 5.563317 5.566833 6.846967 6.823804 + 34 H 2.760536 3.561869 3.603474 4.819703 4.854965 + 35 H 4.419246 5.568603 5.862692 6.695143 7.161406 + 36 H 6.169415 7.382436 7.521176 8.620258 8.832161 + 37 H 5.107190 6.017546 5.946583 7.259164 7.110890 + 38 S 1.806736 2.745356 3.183900 3.894052 4.500059 + 39 C 6.870375 7.996835 7.984942 9.283117 9.232484 + 40 H 7.523093 8.699540 8.718544 9.983199 9.986900 + 41 H 7.323898 8.307700 8.120247 9.634675 9.280893 + 42 H 7.113946 8.294185 8.392639 9.512961 9.651185 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863054 0.000000 + 23 H 4.285322 2.150143 0.000000 + 24 C 3.393099 1.390487 3.393979 0.000000 + 25 H 2.462821 3.389571 4.945667 2.152107 0.000000 + 26 H 4.947914 1.084926 2.471122 2.150710 4.290198 + 27 H 4.287910 2.152111 4.291467 1.084701 2.482326 + 28 C 3.583039 6.572838 5.830013 6.618506 5.983301 + 29 C 3.612505 6.423776 5.534589 6.564579 6.068430 + 30 C 4.832771 7.668952 6.688471 7.817794 7.251061 + 31 C 5.773781 8.835282 7.874259 8.922888 8.192339 + 32 C 5.783090 8.965559 8.102128 8.986297 8.156193 + 33 C 4.788018 7.906088 7.156523 7.900868 7.108015 + 34 H 3.010380 5.818733 5.225974 5.838123 5.274285 + 35 H 5.284896 7.857756 6.813999 8.066707 7.610834 + 36 H 6.746779 9.786397 8.775723 9.886039 9.139327 + 37 H 5.183902 8.243906 7.600142 8.183302 7.335309 + 38 S 2.906897 5.028171 4.162977 5.281237 5.136550 + 39 C 7.131242 10.378590 9.526186 10.360818 9.429743 + 40 H 7.858648 11.110508 10.189421 11.117224 10.188635 + 41 H 7.195527 10.634174 9.982698 10.480176 9.357563 + 42 H 7.614341 10.643214 9.679202 10.709944 9.910559 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482407 0.000000 + 28 C 7.555603 7.624637 0.000000 + 29 C 7.383087 7.600063 1.394263 0.000000 + 30 C 8.606126 8.841398 2.405301 1.393218 0.000000 + 31 C 9.794259 9.934018 2.773912 2.412571 1.390243 + 32 C 9.945033 9.976695 2.429869 2.813826 2.426551 + 33 C 8.887576 8.877180 1.388011 2.408967 2.768917 + 34 H 6.797028 6.824410 1.084664 2.154286 3.391816 + 35 H 8.746834 9.080070 3.392142 2.153585 1.085006 + 36 H 10.731755 10.892791 3.859565 3.390168 2.140263 + 37 H 9.213935 9.114344 2.137991 3.387544 3.854931 + 38 S 5.942781 6.322495 2.798178 1.781098 2.721470 + 39 C 11.359362 11.328388 3.806287 4.318501 3.811725 + 40 H 12.086961 12.096313 4.585201 4.828363 4.022994 + 41 H 11.647913 11.393880 4.158693 4.825690 4.455865 + 42 H 11.583324 11.690304 4.145830 4.806878 4.438950 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394295 0.000000 + 33 C 2.391084 1.397327 0.000000 + 34 H 3.858532 3.407332 2.145266 0.000000 + 35 H 2.145239 3.402917 3.853503 4.294187 0.000000 + 36 H 1.085739 2.149196 3.380087 4.944203 2.455297 + 37 H 3.378916 2.150548 1.086085 2.455720 4.939448 + 38 S 4.028251 4.592539 4.077067 2.965748 2.836859 + 39 C 2.530199 1.504784 2.521757 4.666553 4.674041 + 40 H 2.635118 2.156099 3.428539 5.537178 4.692086 + 41 H 3.254373 2.156204 2.842828 4.902344 5.351618 + 42 H 3.248541 2.151045 2.831245 4.887996 5.323400 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283347 0.000000 + 38 S 4.860538 4.935607 0.000000 + 39 C 2.738465 2.720582 6.097247 0.000000 + 40 H 2.385480 3.779497 6.565009 1.092124 0.000000 + 41 H 3.501389 2.779859 6.572394 1.094281 1.770500 + 42 H 3.495894 2.768556 6.571483 1.094094 1.768228 + 41 42 + 41 H 0.000000 + 42 H 1.764358 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.823573 -1.245002 3.029096 + 2 6 0 -3.142922 -0.832036 2.878020 + 3 6 0 -3.676664 -0.665352 1.606379 + 4 6 0 -2.914302 -0.897621 0.460965 + 5 6 0 -1.585116 -1.269242 0.645038 + 6 6 0 -1.035371 -1.465277 1.905523 + 7 1 0 -1.401650 -1.393843 4.017002 + 8 1 0 -3.759492 -0.651044 3.751877 + 9 1 0 -4.706989 -0.355687 1.473208 + 10 1 0 -0.005472 -1.780528 2.016489 + 11 53 0 -0.273063 -1.562530 -1.031079 + 12 6 0 -3.567120 -0.787539 -0.921667 + 13 8 0 -2.961060 -1.390362 -1.842402 + 14 8 0 -4.629775 -0.148536 -0.996757 + 15 6 0 1.783082 -1.079040 -0.727947 + 16 6 0 2.258788 -0.180327 0.146332 + 17 6 0 3.742510 0.035043 0.109111 + 18 6 0 4.286035 1.321187 0.017798 + 19 6 0 4.613927 -1.057604 0.135474 + 20 6 0 5.660241 1.505927 -0.068507 + 21 1 0 3.626322 2.182271 0.003704 + 22 6 0 5.990638 -0.872317 0.055540 + 23 1 0 4.205083 -2.057945 0.226395 + 24 6 0 6.519058 0.409588 -0.049089 + 25 1 0 6.062252 2.510138 -0.151966 + 26 1 0 6.650535 -1.733052 0.082683 + 27 1 0 7.592181 0.555803 -0.109126 + 28 6 0 0.133899 1.993339 -0.774404 + 29 6 0 0.100708 1.638706 0.573595 + 30 6 0 -1.013540 1.974754 1.339481 + 31 6 0 -2.077553 2.658536 0.762340 + 32 6 0 -2.067189 3.005631 -0.588022 + 33 6 0 -0.943728 2.658315 -1.342826 + 34 1 0 0.992819 1.736262 -1.384865 + 35 1 0 -1.066108 1.682843 2.383159 + 36 1 0 -2.940179 2.906226 1.373368 + 37 1 0 -0.909104 2.914059 -2.397804 + 38 16 0 1.460067 0.841830 1.403922 + 39 6 0 -3.227638 3.720949 -1.225245 + 40 1 0 -4.024203 3.906393 -0.501485 + 41 1 0 -2.916475 4.683031 -1.643605 + 42 1 0 -3.646570 3.127336 -2.043267 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2628788 0.1130728 0.1016644 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.5854631675 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.5484324178 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.5430288760 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.12D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.71D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999775 0.021108 0.000055 -0.002149 Ang= 2.43 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38384787. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1512. + Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2538 116. + Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1510. + Iteration 1 A^-1*A deviation from orthogonality is 4.53D-14 for 3073 2567. + Error on total polarization charges = 0.06442 + SCF Done: E(RwB97XD) = -8316.25178700 A.U. after 16 cycles + NFock= 16 Conv=0.25D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.39 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000045245 0.000047026 0.000008591 + 2 6 -0.000038794 -0.000066509 -0.000056051 + 3 6 0.000014392 0.000025055 0.000044578 + 4 6 0.000039403 0.000181900 -0.000082037 + 5 6 0.000229772 -0.000285315 0.000036433 + 6 6 -0.000167588 -0.000058975 -0.000176249 + 7 1 -0.000027184 -0.000001621 0.000013306 + 8 1 0.000006396 0.000015153 0.000008000 + 9 1 -0.000003217 0.000012988 -0.000001444 + 10 1 0.000108466 0.000118490 0.000062154 + 11 53 -0.000117377 -0.000215884 0.000125144 + 12 6 -0.000031230 -0.000221473 0.000018808 + 13 8 0.000040965 0.000044524 -0.000010533 + 14 8 -0.000276586 0.000038649 -0.000074144 + 15 6 -0.000087160 0.000015694 -0.000116959 + 16 6 0.000206263 0.000161320 0.000159691 + 17 6 0.000028942 -0.000067309 -0.000023816 + 18 6 -0.000002836 0.000063281 -0.000011414 + 19 6 -0.000047719 -0.000005687 -0.000037727 + 20 6 -0.000006447 -0.000016048 0.000012497 + 21 1 -0.000029706 -0.000024146 0.000028835 + 22 6 0.000015783 -0.000030369 0.000034935 + 23 1 0.000003838 -0.000008795 0.000001017 + 24 6 -0.000012712 0.000030172 -0.000007111 + 25 1 0.000008451 0.000012480 0.000010129 + 26 1 0.000002154 0.000012983 -0.000015405 + 27 1 0.000003110 0.000002407 0.000002338 + 28 6 0.000102274 0.000368820 0.000030047 + 29 6 -0.000086892 -0.000018527 0.000402598 + 30 6 0.000200673 -0.000189284 -0.000082219 + 31 6 -0.000108781 0.000229229 -0.000131702 + 32 6 0.000073345 -0.000194939 0.000395898 + 33 6 0.000115949 -0.000075257 -0.000146529 + 34 1 -0.000002908 0.000071047 0.000040796 + 35 1 0.000073263 0.000231892 0.000126399 + 36 1 -0.000016927 -0.000034049 -0.000050531 + 37 1 -0.000018988 -0.000002677 -0.000038977 + 38 16 -0.000212715 -0.000112289 -0.000320539 + 39 6 -0.000102959 -0.000492095 -0.000046114 + 40 1 0.000074935 0.000029481 0.000082011 + 41 1 0.000107979 -0.000000157 -0.000124529 + 42 1 -0.000012383 0.000408812 -0.000090178 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000492095 RMS 0.000128443 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002369643 RMS 0.000278013 + Search for a local minimum. + Step number 55 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 18 19 20 + 21 23 25 26 27 + 29 30 31 32 33 + 34 35 36 37 38 + 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 + DE= -1.47D-05 DEPred=-1.19D-05 R= 1.23D+00 + TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.4142D-01 4.1464D-01 + Trust test= 1.23D+00 RLast= 1.38D-01 DXMaxT set to 1.41D-01 + ITU= 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 + ITU= -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 + ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00010 0.00237 0.00579 0.00676 0.01359 + Eigenvalues --- 0.01454 0.01635 0.01679 0.01759 0.01772 + Eigenvalues --- 0.01799 0.01853 0.01948 0.02009 0.02099 + Eigenvalues --- 0.02127 0.02232 0.02286 0.02384 0.02415 + Eigenvalues --- 0.02468 0.02545 0.02608 0.02677 0.02735 + Eigenvalues --- 0.02817 0.02863 0.02909 0.02951 0.02971 + Eigenvalues --- 0.02994 0.03274 0.03993 0.05018 0.05659 + Eigenvalues --- 0.06805 0.07845 0.10539 0.10692 0.10789 + Eigenvalues --- 0.11168 0.11225 0.11373 0.11578 0.11769 + Eigenvalues --- 0.12100 0.12145 0.12231 0.12307 0.12357 + Eigenvalues --- 0.12475 0.12623 0.12838 0.13233 0.13680 + Eigenvalues --- 0.14787 0.15350 0.16962 0.17328 0.17819 + Eigenvalues --- 0.18729 0.18788 0.19184 0.19274 0.19363 + Eigenvalues --- 0.19450 0.19613 0.19633 0.20293 0.20416 + Eigenvalues --- 0.21825 0.22074 0.24130 0.24734 0.26101 + Eigenvalues --- 0.27785 0.28394 0.29522 0.30809 0.32020 + Eigenvalues --- 0.32747 0.33868 0.34157 0.34721 0.35697 + Eigenvalues --- 0.36020 0.36062 0.36103 0.36129 0.36171 + Eigenvalues --- 0.36242 0.36269 0.36301 0.36311 0.36445 + Eigenvalues --- 0.36486 0.37053 0.39093 0.39730 0.39860 + Eigenvalues --- 0.42266 0.42304 0.42536 0.42993 0.44001 + Eigenvalues --- 0.47232 0.47696 0.47792 0.47857 0.48026 + Eigenvalues --- 0.48454 0.51630 0.51700 0.51826 0.55318 + Eigenvalues --- 0.56418 0.66821 0.79746 0.97244 4.37305 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 + RFO step: Lambda=-3.49010361D-05. + DIIS inversion failure, remove point 10. + RFO-DIIS uses 9 points instead of 10 + DidBck=T Rises=F RFO-DIIS coefs: 0.07943 1.89604 -0.44330 -0.18349 -0.52740 + RFO-DIIS coefs: -0.50963 0.28371 0.75780 -0.35316 0.00000 + Iteration 1 RMS(Cart)= 0.01023760 RMS(Int)= 0.00007934 + Iteration 2 RMS(Cart)= 0.00008556 RMS(Int)= 0.00001661 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001661 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62804 -0.00002 -0.00001 0.00000 -0.00001 2.62803 + R2 2.62679 0.00006 0.00009 0.00004 0.00012 2.62691 + R3 2.04940 -0.00000 0.00001 0.00001 0.00002 2.04942 + R4 2.62511 -0.00006 -0.00011 -0.00011 -0.00023 2.62488 + R5 2.04976 -0.00000 0.00001 0.00005 0.00006 2.04982 + R6 2.63691 -0.00001 0.00024 -0.00008 0.00015 2.63706 + R7 2.04859 0.00000 0.00002 -0.00002 0.00001 2.04859 + R8 2.63121 0.00026 0.00020 -0.00031 -0.00011 2.63110 + R9 2.89687 0.00012 -0.00012 -0.00007 -0.00019 2.89668 + R10 2.62493 -0.00014 0.00002 -0.00024 -0.00022 2.62471 + R11 4.06044 -0.00004 0.00137 -0.00225 -0.00088 4.05955 + R12 2.04614 0.00008 -0.00005 -0.00006 -0.00011 2.04602 + R13 4.03242 0.00035 -0.00219 0.00027 -0.00193 4.03050 + R14 2.37419 0.00002 -0.00015 0.00017 0.00002 2.37421 + R15 2.34752 0.00025 0.00014 -0.00003 0.00011 2.34763 + R16 2.53417 0.00043 -0.00041 0.00017 -0.00025 2.53392 + R17 2.83408 -0.00004 -0.00033 -0.00000 -0.00033 2.83375 + R18 3.41424 0.00002 -0.00075 -0.00089 -0.00164 3.41260 + R19 2.64422 0.00002 -0.00002 -0.00001 -0.00003 2.64418 + R20 2.64152 -0.00001 -0.00001 -0.00003 -0.00004 2.64148 + R21 2.62530 -0.00002 0.00000 -0.00003 -0.00003 2.62528 + R22 2.05006 0.00001 0.00000 -0.00001 -0.00001 2.05005 + R23 2.62941 0.00003 -0.00004 0.00004 -0.00000 2.62941 + R24 2.04937 0.00001 0.00002 -0.00001 0.00001 2.04939 + R25 2.63202 -0.00000 -0.00005 0.00008 0.00003 2.63205 + R26 2.05017 0.00002 -0.00001 -0.00001 -0.00001 2.05016 + R27 2.62764 0.00004 0.00006 -0.00010 -0.00004 2.62760 + R28 2.05021 -0.00000 -0.00002 0.00000 -0.00002 2.05020 + R29 2.04979 0.00000 -0.00001 0.00001 -0.00001 2.04978 + R30 2.63477 0.00014 0.00029 0.00038 0.00067 2.63544 + R31 2.62296 -0.00026 -0.00053 -0.00055 -0.00107 2.62189 + R32 2.04972 -0.00002 0.00010 0.00012 0.00021 2.04993 + R33 2.63280 -0.00016 -0.00034 -0.00033 -0.00067 2.63213 + R34 3.36579 -0.00023 -0.00030 0.00018 -0.00012 3.36567 + R35 2.62718 0.00011 0.00028 0.00047 0.00074 2.62792 + R36 2.05036 -0.00006 -0.00019 -0.00014 -0.00032 2.05004 + R37 2.63484 -0.00018 -0.00026 -0.00041 -0.00067 2.63416 + R38 2.05175 -0.00001 0.00003 -0.00007 -0.00004 2.05171 + R39 2.64057 0.00001 0.00016 0.00050 0.00066 2.64123 + R40 2.84363 -0.00006 0.00015 -0.00042 -0.00028 2.84335 + R41 2.05240 0.00003 0.00006 0.00005 0.00011 2.05251 + R42 2.06381 0.00000 0.00019 -0.00026 -0.00007 2.06375 + R43 2.06789 0.00001 -0.00037 0.00049 0.00012 2.06801 + R44 2.06754 0.00001 0.00011 0.00004 0.00015 2.06768 + A1 2.09116 0.00005 0.00018 -0.00003 0.00015 2.09130 + A2 2.10459 -0.00005 -0.00008 0.00003 -0.00004 2.10454 + A3 2.08743 0.00000 -0.00011 0.00000 -0.00010 2.08733 + A4 2.09391 0.00001 -0.00012 0.00015 0.00003 2.09395 + A5 2.09590 -0.00001 0.00006 -0.00014 -0.00008 2.09582 + A6 2.09331 0.00000 0.00006 -0.00002 0.00005 2.09336 + A7 2.11944 0.00001 0.00001 -0.00006 -0.00005 2.11938 + A8 2.10820 0.00000 0.00001 -0.00001 0.00000 2.10820 + A9 2.05553 -0.00001 -0.00001 0.00008 0.00006 2.05559 + A10 2.04593 -0.00003 0.00025 -0.00025 -0.00001 2.04592 + A11 2.08949 -0.00015 -0.00024 -0.00011 -0.00036 2.08913 + A12 2.14710 0.00018 0.00002 0.00036 0.00036 2.14746 + A13 2.13582 -0.00000 -0.00024 0.00059 0.00033 2.13616 + A14 2.11323 -0.00017 -0.00121 -0.00027 -0.00150 2.11173 + A15 2.03413 0.00017 0.00150 -0.00033 0.00114 2.03527 + A16 2.07911 -0.00003 0.00012 -0.00037 -0.00025 2.07886 + A17 2.09746 0.00002 -0.00079 0.00047 -0.00032 2.09714 + A18 2.10660 0.00002 0.00067 -0.00009 0.00058 2.10718 + A19 2.03381 0.00149 0.00105 -0.00062 0.00043 2.03424 + A20 2.00546 -0.00009 -0.00022 0.00020 -0.00002 2.00544 + A21 2.04400 0.00018 0.00006 -0.00042 -0.00036 2.04364 + A22 2.23339 -0.00008 0.00022 0.00021 0.00043 2.23382 + A23 2.19725 0.00237 0.00140 -0.00178 -0.00038 2.19686 + A24 2.01640 -0.00055 0.00029 -0.00002 0.00023 2.01663 + A25 2.31328 0.00109 -0.00171 -0.00018 -0.00192 2.31136 + A26 1.95346 -0.00054 0.00155 0.00020 0.00171 1.95516 + A27 2.11520 -0.00015 -0.00077 -0.00033 -0.00111 2.11409 + A28 2.09905 0.00011 0.00062 0.00021 0.00082 2.09987 + A29 2.06867 0.00005 0.00014 0.00013 0.00026 2.06893 + A30 2.10658 0.00000 -0.00004 -0.00004 -0.00008 2.10650 + A31 2.08772 -0.00003 -0.00006 -0.00021 -0.00027 2.08745 + A32 2.08883 0.00003 0.00010 0.00024 0.00034 2.08918 + A33 2.10789 -0.00005 -0.00016 -0.00009 -0.00025 2.10764 + A34 2.08012 0.00003 0.00028 0.00043 0.00071 2.08082 + A35 2.09515 0.00002 -0.00012 -0.00034 -0.00046 2.09469 + A36 2.09948 -0.00002 -0.00002 -0.00008 -0.00010 2.09938 + A37 2.08794 0.00001 -0.00004 0.00005 0.00001 2.08796 + A38 2.09577 0.00001 0.00006 0.00003 0.00009 2.09585 + A39 2.09797 0.00001 0.00009 -0.00001 0.00008 2.09806 + A40 2.08832 0.00001 -0.00002 -0.00006 -0.00009 2.08823 + A41 2.09687 -0.00001 -0.00006 0.00007 0.00000 2.09687 + A42 2.08564 0.00002 -0.00000 0.00009 0.00009 2.08573 + A43 2.09804 -0.00001 -0.00001 -0.00001 -0.00002 2.09802 + A44 2.09949 -0.00001 0.00002 -0.00008 -0.00007 2.09942 + A45 2.09360 -0.00003 -0.00025 -0.00006 -0.00032 2.09328 + A46 2.09752 0.00004 -0.00014 -0.00075 -0.00091 2.09661 + A47 2.09193 -0.00002 0.00044 0.00075 0.00116 2.09309 + A48 2.08194 0.00011 0.00047 0.00008 0.00053 2.08247 + A49 2.14880 -0.00037 -0.00173 -0.00021 -0.00199 2.14681 + A50 2.05108 0.00025 0.00128 0.00010 0.00134 2.05243 + A51 2.09731 -0.00012 -0.00026 -0.00004 -0.00031 2.09699 + A52 2.09745 0.00009 0.00009 0.00041 0.00047 2.09792 + A53 2.08814 0.00003 0.00033 -0.00040 -0.00010 2.08804 + A54 2.11625 -0.00003 -0.00020 -0.00007 -0.00027 2.11598 + A55 2.07904 0.00002 0.00015 0.00011 0.00024 2.07928 + A56 2.08766 0.00001 0.00013 -0.00008 0.00003 2.08769 + A57 2.05698 0.00014 0.00038 0.00004 0.00040 2.05739 + A58 2.12084 0.00011 0.00107 0.00142 0.00247 2.12331 + A59 2.10533 -0.00025 -0.00140 -0.00144 -0.00287 2.10246 + A60 2.12009 -0.00008 -0.00011 0.00003 -0.00008 2.12001 + A61 2.07814 0.00005 0.00049 0.00013 0.00062 2.07875 + A62 2.08496 0.00003 -0.00037 -0.00016 -0.00054 2.08443 + A63 1.84007 0.00064 -0.00168 0.00223 0.00055 1.84062 + A64 1.94181 -0.00006 -0.00073 0.00120 0.00047 1.94227 + A65 1.93965 -0.00026 0.00009 -0.00136 -0.00127 1.93837 + A66 1.93262 0.00043 0.00115 0.00026 0.00140 1.93402 + A67 1.88754 0.00009 0.00043 0.00000 0.00043 1.88797 + A68 1.88424 0.00005 0.00003 0.00113 0.00114 1.88538 + A69 1.87554 -0.00025 -0.00095 -0.00125 -0.00221 1.87333 + D1 0.02122 -0.00001 -0.00167 0.00028 -0.00138 0.01984 + D2 -3.13287 -0.00001 -0.00092 0.00030 -0.00062 -3.13350 + D3 -3.12414 -0.00001 -0.00156 -0.00038 -0.00194 -3.12608 + D4 0.00495 -0.00000 -0.00081 -0.00036 -0.00118 0.00377 + D5 -0.00167 0.00003 -0.00061 -0.00106 -0.00168 -0.00334 + D6 3.13449 -0.00005 -0.00022 -0.00011 -0.00034 3.13415 + D7 -3.13953 0.00003 -0.00072 -0.00041 -0.00113 -3.14066 + D8 -0.00337 -0.00005 -0.00033 0.00054 0.00021 -0.00316 + D9 -0.00541 0.00000 0.00085 0.00023 0.00108 -0.00433 + D10 3.12844 -0.00003 0.00151 0.00121 0.00272 3.13116 + D11 -3.13451 -0.00000 0.00010 0.00022 0.00032 -3.13419 + D12 -0.00066 -0.00003 0.00076 0.00120 0.00196 0.00130 + D13 -0.02905 -0.00001 0.00220 0.00004 0.00225 -0.02680 + D14 3.07445 -0.00013 0.00192 0.00010 0.00201 3.07646 + D15 3.12006 0.00002 0.00156 -0.00091 0.00066 3.12072 + D16 -0.05962 -0.00010 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4.193805 6.526216 + 37 H 4.731193 4.792874 4.809410 5.010141 5.096900 + 38 S 3.831192 5.762467 5.915713 6.602713 2.885603 + 39 C 6.053518 4.521503 5.148112 4.099622 6.951155 + 40 H 6.638354 4.703372 5.537972 4.082477 7.647380 + 41 H 6.815968 5.553760 6.081348 5.151052 7.494087 + 42 H 5.863496 4.081047 4.576607 3.578887 6.982808 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499557 0.000000 + 18 C 2.525066 1.399241 0.000000 + 19 C 2.513659 1.397811 2.404318 0.000000 + 20 C 3.801801 2.423295 1.389238 2.776532 0.000000 + 21 H 2.731867 2.152765 1.084838 3.389614 2.144834 + 22 C 3.796638 2.424730 2.778212 1.391422 2.404342 + 23 H 2.707116 2.147121 3.386910 1.084489 3.860976 + 24 C 4.304938 2.805934 2.412789 2.411727 1.392819 + 25 H 4.667434 3.402207 2.144137 3.861405 1.084896 + 26 H 4.658909 3.403264 3.863062 2.146284 3.390392 + 27 H 5.389589 3.890630 3.395896 3.396009 2.153317 + 28 C 3.174516 4.192240 4.265775 5.490205 5.576357 + 29 C 2.854456 4.003825 4.227484 5.274738 5.591119 + 30 C 4.096254 5.280568 5.495466 6.506046 6.831043 + 31 C 5.218931 6.414485 6.537139 7.679044 7.858111 + 32 C 5.420109 6.555830 6.588234 7.848188 7.874159 + 33 C 4.528356 5.554615 5.550956 6.839562 6.805062 + 34 H 2.756765 3.550590 3.585095 4.809620 4.834702 + 35 H 4.421779 5.570479 5.860289 6.700158 7.159219 + 36 H 6.169371 7.380724 7.514688 8.621027 8.824830 + 37 H 5.104422 6.007492 5.928396 7.249873 7.088512 + 38 S 1.805869 2.746030 3.184454 3.895351 4.501077 + 39 C 6.866052 7.988247 7.970478 9.275583 9.215093 + 40 H 7.518825 8.694289 8.711186 9.978094 9.978281 + 41 H 7.324043 8.302826 8.108263 9.631013 9.265234 + 42 H 7.104356 8.277137 8.366782 9.497425 9.620641 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863035 0.000000 + 23 H 4.285575 2.149868 0.000000 + 24 C 3.393183 1.390465 3.393826 0.000000 + 25 H 2.463137 3.389631 4.945853 2.152167 0.000000 + 26 H 4.947886 1.084918 2.470608 2.150685 4.290241 + 27 H 4.288067 2.152048 4.291176 1.084697 2.482400 + 28 C 3.565369 6.563495 5.828990 6.604831 5.964371 + 29 C 3.603251 6.421291 5.536853 6.559479 6.059808 + 30 C 4.824138 7.668632 6.692911 7.814446 7.243156 + 31 C 5.762645 8.832431 7.877418 8.916356 8.180521 + 32 C 5.767949 8.957525 8.101723 8.974009 8.138401 + 33 C 4.769253 7.894659 7.154280 7.884552 7.085744 + 34 H 2.989700 5.804830 5.220996 5.820017 5.251910 + 35 H 5.278670 7.861725 6.822234 8.067475 7.606307 + 36 H 6.737022 9.785379 8.780226 9.881395 9.129215 + 37 H 5.163318 8.229545 7.596612 8.163253 7.308669 + 38 S 2.906525 5.029619 4.164702 5.282527 5.137467 + 39 C 7.114645 10.367494 9.523207 10.345330 9.408931 + 40 H 7.850606 11.103930 10.186414 11.109066 10.178820 + 41 H 7.180907 10.626311 9.984067 10.466966 9.337413 + 42 H 7.585812 10.622036 9.670562 10.682024 9.874964 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482319 0.000000 + 28 C 7.547543 7.609840 0.000000 + 29 C 7.381563 7.594503 1.394617 0.000000 + 30 C 8.607095 8.837600 2.405675 1.392864 0.000000 + 31 C 9.792797 9.926664 2.774198 2.412388 1.390637 + 32 C 9.938235 9.963057 2.429626 2.813146 2.426400 + 33 C 8.877404 8.859237 1.387445 2.408559 2.769118 + 34 H 6.784356 6.805284 1.084778 2.154146 3.391791 + 35 H 8.752417 9.080603 3.392551 2.153411 1.084835 + 36 H 10.732277 10.887455 3.859838 3.390060 2.140747 + 37 H 9.200755 9.092045 2.137911 3.387572 3.855202 + 38 S 5.944346 6.323893 2.796941 1.781036 2.722211 + 39 C 11.349326 11.311180 3.804441 4.317608 3.812692 + 40 H 12.080702 12.087465 4.584816 4.829314 4.026077 + 41 H 11.641264 11.378498 4.160967 4.824575 4.451137 + 42 H 11.563722 11.659612 4.137488 4.804959 4.445426 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393939 0.000000 + 33 C 2.391370 1.397677 0.000000 + 34 H 3.858937 3.407743 2.145555 0.000000 + 35 H 2.145392 3.402619 3.853639 4.294055 0.000000 + 36 H 1.085719 2.148877 3.380350 4.944591 2.455702 + 37 H 3.378916 2.150580 1.086143 2.456916 4.939676 + 38 S 4.029039 4.591974 4.075691 2.962652 2.838486 + 39 C 2.531504 1.504637 2.519865 4.664969 4.675444 + 40 H 2.638173 2.156276 3.427493 5.536770 4.695842 + 41 H 3.247863 2.155215 2.847094 4.907956 5.344332 + 42 H 3.258018 2.151974 2.821111 4.876266 5.333885 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283190 0.000000 + 38 S 4.861892 4.934347 0.000000 + 39 C 2.740939 2.716921 6.096582 0.000000 + 40 H 2.390263 3.776166 6.567211 1.092088 0.000000 + 41 H 3.491431 2.787949 6.571487 1.094345 1.770798 + 42 H 3.512058 2.749619 6.568819 1.094171 1.768996 + 41 42 + 41 H 0.000000 + 42 H 1.763040 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.829915 -1.264358 3.023245 + 2 6 0 -3.148275 -0.848401 2.871789 + 3 6 0 -3.678325 -0.671173 1.600161 + 4 6 0 -2.913485 -0.896911 0.454994 + 5 6 0 -1.586489 -1.275688 0.639815 + 6 6 0 -1.039268 -1.478714 1.900163 + 7 1 0 -1.410383 -1.419667 4.011186 + 8 1 0 -3.766711 -0.672630 3.745432 + 9 1 0 -4.707131 -0.356629 1.466661 + 10 1 0 -0.010127 -1.795930 2.011976 + 11 53 0 -0.273590 -1.560259 -1.036545 + 12 6 0 -3.562218 -0.772485 -0.928231 + 13 8 0 -2.960402 -1.376361 -1.851074 + 14 8 0 -4.617143 -0.120519 -1.001802 + 15 6 0 1.781636 -1.079267 -0.730396 + 16 6 0 2.256900 -0.185998 0.149483 + 17 6 0 3.739938 0.032748 0.111781 + 18 6 0 4.279152 1.321120 0.026794 + 19 6 0 4.614575 -1.057466 0.129577 + 20 6 0 5.652583 1.510660 -0.061201 + 21 1 0 3.616418 2.179953 0.018762 + 22 6 0 5.990535 -0.867298 0.048178 + 23 1 0 4.209577 -2.059805 0.215660 + 24 6 0 6.514763 0.416832 -0.049738 + 25 1 0 6.051291 2.516575 -0.139735 + 26 1 0 6.653154 -1.726103 0.069099 + 27 1 0 7.587316 0.566676 -0.110939 + 28 6 0 0.141845 1.999571 -0.760122 + 29 6 0 0.100236 1.632602 0.584705 + 30 6 0 -1.015930 1.965879 1.348360 + 31 6 0 -2.077250 2.654164 0.770662 + 32 6 0 -2.060389 3.009406 -0.577145 + 33 6 0 -0.932320 2.668767 -1.328760 + 34 1 0 1.003626 1.744643 -1.367647 + 35 1 0 -1.071701 1.671068 2.390877 + 36 1 0 -2.942574 2.898559 1.379161 + 37 1 0 -0.892607 2.933320 -2.381443 + 38 16 0 1.455109 0.825574 1.412422 + 39 6 0 -3.216867 3.726402 -1.219335 + 40 1 0 -4.027958 3.888712 -0.506282 + 41 1 0 -2.907167 4.700030 -1.611414 + 42 1 0 -3.614755 3.148455 -2.058902 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2627312 0.1132135 0.1017884 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3364.4542423271 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3364.4171808922 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3364.4117813433 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.13D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.70D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999997 -0.002522 0.000400 0.000259 Ang= -0.29 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38406252. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 2548. + Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 907 256. + Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2548. + Iteration 1 A^-1*A deviation from orthogonality is 2.69D-14 for 2883 2562. + Error on total polarization charges = 0.06442 + SCF Done: E(RwB97XD) = -8316.25178492 A.U. after 14 cycles + NFock= 14 Conv=0.40D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.39 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000019018 0.000080317 0.000020916 + 2 6 -0.000014333 -0.000116648 0.000014444 + 3 6 0.000016473 0.000163728 -0.000009380 + 4 6 -0.000123530 -0.000110591 0.000009053 + 5 6 0.000180557 0.000116035 0.000095744 + 6 6 -0.000282115 -0.000332480 -0.000143653 + 7 1 -0.000033282 -0.000005324 0.000006110 + 8 1 0.000017918 0.000033917 -0.000002210 + 9 1 -0.000008517 -0.000014465 -0.000001899 + 10 1 0.000121855 0.000099068 0.000005148 + 11 53 -0.000102228 -0.000281208 -0.000039960 + 12 6 0.000024575 -0.000015763 0.000106729 + 13 8 -0.000054125 -0.000007832 -0.000015738 + 14 8 -0.000357671 -0.000172268 -0.000288905 + 15 6 0.000064075 0.000003900 -0.000279291 + 16 6 0.000123291 0.000142244 -0.000013198 + 17 6 -0.000007661 -0.000000147 -0.000019370 + 18 6 0.000069329 0.000019790 -0.000028508 + 19 6 -0.000027389 -0.000017557 0.000037746 + 20 6 -0.000016769 -0.000018943 0.000025197 + 21 1 0.000000907 -0.000001615 0.000043978 + 22 6 0.000024512 -0.000032257 0.000048323 + 23 1 -0.000064448 0.000017967 -0.000007529 + 24 6 0.000005284 0.000055483 -0.000022462 + 25 1 0.000020097 0.000013627 0.000012896 + 26 1 0.000008620 0.000013560 -0.000022635 + 27 1 0.000006373 0.000006126 0.000003873 + 28 6 0.000168493 -0.000160511 -0.000013517 + 29 6 0.000264030 0.000355747 0.000206740 + 30 6 0.000047150 0.000088689 -0.000016730 + 31 6 -0.000044860 0.000148736 -0.000067867 + 32 6 0.000274251 -0.000005328 -0.000161614 + 33 6 -0.000086684 0.000029543 -0.000069666 + 34 1 -0.000071437 0.000178721 0.000088070 + 35 1 0.000003601 -0.000015710 0.000064430 + 36 1 -0.000019392 -0.000060115 -0.000035412 + 37 1 -0.000001412 -0.000067818 -0.000042628 + 38 16 -0.000118167 -0.000157104 0.000265940 + 39 6 -0.000172455 -0.000287204 0.000071952 + 40 1 0.000034773 0.000066527 0.000083693 + 41 1 0.000055114 0.000050840 0.000041761 + 42 1 0.000056181 0.000196321 0.000049432 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000357671 RMS 0.000114773 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004141045 RMS 0.000462814 + Search for a local minimum. + Step number 56 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 18 19 20 + 21 23 25 26 27 + 29 30 31 32 33 + 34 35 36 37 38 + 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 + DE= 2.07D-06 DEPred=-3.91D-07 R=-5.30D+00 + Trust test=-5.30D+00 RLast= 6.09D-02 DXMaxT set to 7.07D-02 + ITU= -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 + ITU= 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 + ITU= -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00007 0.00237 0.00616 0.00771 0.01310 + Eigenvalues --- 0.01444 0.01649 0.01663 0.01760 0.01792 + Eigenvalues --- 0.01798 0.01821 0.01869 0.02014 0.02077 + Eigenvalues --- 0.02119 0.02261 0.02329 0.02388 0.02413 + Eigenvalues --- 0.02464 0.02547 0.02595 0.02672 0.02730 + Eigenvalues --- 0.02806 0.02855 0.02909 0.02948 0.02973 + Eigenvalues --- 0.03015 0.03267 0.03960 0.05095 0.05664 + Eigenvalues --- 0.06549 0.07708 0.10537 0.10695 0.10906 + Eigenvalues --- 0.11160 0.11221 0.11411 0.11603 0.11770 + Eigenvalues --- 0.12108 0.12170 0.12231 0.12322 0.12367 + Eigenvalues --- 0.12475 0.12584 0.12770 0.13397 0.14322 + Eigenvalues --- 0.14918 0.15931 0.16964 0.17432 0.17634 + Eigenvalues --- 0.18718 0.18813 0.19240 0.19337 0.19440 + Eigenvalues --- 0.19542 0.19666 0.19720 0.20314 0.20626 + Eigenvalues --- 0.21739 0.22047 0.24474 0.25019 0.26028 + Eigenvalues --- 0.27684 0.28587 0.29661 0.31524 0.32170 + Eigenvalues --- 0.32785 0.33753 0.34182 0.34701 0.35766 + Eigenvalues --- 0.36018 0.36061 0.36107 0.36150 0.36169 + Eigenvalues --- 0.36242 0.36271 0.36312 0.36319 0.36452 + Eigenvalues --- 0.36488 0.37396 0.39280 0.39657 0.39970 + Eigenvalues --- 0.42247 0.42354 0.42576 0.43054 0.43803 + Eigenvalues --- 0.47362 0.47621 0.47790 0.47847 0.48034 + Eigenvalues --- 0.48462 0.51693 0.51776 0.52104 0.55289 + Eigenvalues --- 0.59447 0.69897 0.80300 0.99896 3.39178 + Eigenvalue 1 is 6.82D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.41425 -0.40990 -0.40409 -0.39842 -0.39406 + D93 D77 D76 D31 D29 + 1 -0.38826 0.08954 0.08466 0.05871 -0.05360 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 + RFO step: Lambda=-4.31519937D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.46329 0.53671 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.03193348 RMS(Int)= 0.00079557 + Iteration 2 RMS(Cart)= 0.00086094 RMS(Int)= 0.00000126 + Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000100 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62803 -0.00002 0.00001 0.00006 0.00007 2.62810 + R2 2.62691 0.00002 -0.00007 -0.00007 -0.00013 2.62678 + R3 2.04942 -0.00001 -0.00001 -0.00000 -0.00001 2.04941 + R4 2.62488 0.00003 0.00012 -0.00005 0.00007 2.62495 + R5 2.04982 -0.00002 -0.00003 0.00001 -0.00002 2.04980 + R6 2.63706 -0.00003 -0.00008 0.00012 0.00003 2.63710 + R7 2.04859 0.00000 -0.00000 0.00005 0.00005 2.04864 + R8 2.63110 0.00044 0.00006 0.00026 0.00032 2.63142 + R9 2.89668 0.00026 0.00010 0.00008 0.00018 2.89686 + R10 2.62471 -0.00006 0.00012 0.00027 0.00039 2.62510 + R11 4.05955 0.00020 0.00047 0.00205 0.00252 4.06208 + R12 2.04602 0.00010 0.00006 -0.00014 -0.00008 2.04594 + R13 4.03050 0.00073 0.00103 -0.00222 -0.00119 4.02931 + R14 2.37421 -0.00001 -0.00001 -0.00020 -0.00022 2.37400 + R15 2.34763 0.00018 -0.00006 0.00013 0.00008 2.34770 + R16 2.53392 0.00083 0.00013 -0.00063 -0.00050 2.53342 + R17 2.83375 0.00003 0.00018 0.00022 0.00040 2.83415 + R18 3.41260 0.00033 0.00088 -0.00013 0.00075 3.41335 + R19 2.64418 0.00006 0.00002 0.00003 0.00005 2.64423 + R20 2.64148 -0.00006 0.00002 0.00006 0.00008 2.64156 + R21 2.62528 -0.00001 0.00001 0.00004 0.00005 2.62533 + R22 2.05005 0.00002 0.00001 -0.00001 -0.00001 2.05004 + R23 2.62941 0.00006 0.00000 -0.00006 -0.00006 2.62935 + R24 2.04939 0.00001 -0.00001 0.00000 -0.00001 2.04938 + R25 2.63205 -0.00001 -0.00002 -0.00010 -0.00012 2.63193 + R26 2.05016 0.00002 0.00001 0.00001 0.00001 2.05017 + R27 2.62760 0.00005 0.00002 0.00009 0.00011 2.62771 + R28 2.05020 0.00000 0.00001 -0.00001 0.00000 2.05020 + R29 2.04978 0.00001 0.00000 -0.00000 0.00000 2.04978 + R30 2.63544 0.00005 -0.00036 -0.00017 -0.00053 2.63491 + R31 2.62189 0.00004 0.00057 0.00032 0.00090 2.62279 + R32 2.04993 -0.00009 -0.00012 -0.00005 -0.00017 2.04976 + R33 2.63213 -0.00010 0.00036 0.00017 0.00053 2.63266 + R34 3.36567 -0.00018 0.00006 -0.00024 -0.00018 3.36549 + R35 2.62792 -0.00007 -0.00040 -0.00039 -0.00079 2.62713 + R36 2.05004 0.00006 0.00017 -0.00007 0.00010 2.05014 + R37 2.63416 -0.00012 0.00036 0.00026 0.00062 2.63479 + R38 2.05171 0.00000 0.00002 0.00002 0.00004 2.05175 + R39 2.64123 -0.00006 -0.00035 -0.00034 -0.00070 2.64053 + R40 2.84335 0.00000 0.00015 0.00002 0.00017 2.84352 + R41 2.05251 -0.00001 -0.00006 0.00001 -0.00005 2.05246 + R42 2.06375 0.00002 0.00004 0.00003 0.00006 2.06381 + R43 2.06801 0.00006 -0.00006 0.00063 0.00056 2.06858 + R44 2.06768 -0.00010 -0.00008 -0.00065 -0.00073 2.06695 + A1 2.09130 0.00004 -0.00008 0.00013 0.00005 2.09135 + A2 2.10454 -0.00005 0.00002 -0.00014 -0.00012 2.10443 + A3 2.08733 0.00001 0.00006 0.00001 0.00006 2.08739 + A4 2.09395 0.00001 -0.00002 -0.00008 -0.00010 2.09385 + A5 2.09582 -0.00001 0.00004 0.00008 0.00012 2.09594 + A6 2.09336 -0.00000 -0.00003 0.00000 -0.00002 2.09333 + A7 2.11938 0.00002 0.00003 -0.00002 0.00001 2.11939 + A8 2.10820 -0.00002 -0.00000 0.00014 0.00014 2.10834 + A9 2.05559 -0.00000 -0.00003 -0.00012 -0.00016 2.05543 + A10 2.04592 -0.00003 0.00001 0.00015 0.00015 2.04607 + A11 2.08913 -0.00014 0.00019 0.00009 0.00028 2.08941 + A12 2.14746 0.00016 -0.00019 -0.00020 -0.00039 2.14707 + A13 2.13616 -0.00010 -0.00018 -0.00033 -0.00051 2.13565 + A14 2.11173 0.00009 0.00081 -0.00059 0.00022 2.11195 + A15 2.03527 0.00001 -0.00061 0.00090 0.00029 2.03556 + A16 2.07886 0.00004 0.00014 0.00008 0.00021 2.07907 + A17 2.09714 0.00002 0.00017 -0.00086 -0.00069 2.09645 + A18 2.10718 -0.00007 -0.00031 0.00079 0.00048 2.10765 + A19 2.03424 0.00239 -0.00023 0.00685 0.00662 2.04086 + A20 2.00544 -0.00014 0.00001 -0.00030 -0.00028 2.00515 + A21 2.04364 0.00038 0.00019 -0.00003 0.00016 2.04380 + A22 2.23382 -0.00025 -0.00023 0.00032 0.00009 2.23391 + A23 2.19686 0.00414 0.00021 0.00494 0.00515 2.20201 + A24 2.01663 -0.00106 -0.00012 -0.00071 -0.00083 2.01580 + A25 2.31136 0.00218 0.00103 0.00042 0.00146 2.31281 + A26 1.95516 -0.00111 -0.00092 0.00030 -0.00062 1.95454 + A27 2.11409 0.00007 0.00060 -0.00019 0.00041 2.11450 + A28 2.09987 -0.00006 -0.00044 0.00024 -0.00020 2.09967 + A29 2.06893 -0.00001 -0.00014 -0.00007 -0.00021 2.06872 + A30 2.10650 0.00002 0.00004 0.00005 0.00009 2.10659 + A31 2.08745 -0.00000 0.00015 0.00009 0.00023 2.08768 + A32 2.08918 -0.00002 -0.00018 -0.00013 -0.00032 2.08886 + A33 2.10764 -0.00000 0.00013 -0.00001 0.00013 2.10777 + A34 2.08082 -0.00006 -0.00038 -0.00003 -0.00041 2.08041 + A35 2.09469 0.00007 0.00025 0.00004 0.00029 2.09498 + A36 2.09938 -0.00001 0.00005 0.00002 0.00007 2.09945 + A37 2.08796 0.00002 -0.00001 -0.00006 -0.00007 2.08789 + A38 2.09585 -0.00001 -0.00005 0.00004 -0.00001 2.09585 + A39 2.09806 0.00000 -0.00004 0.00007 0.00002 2.09808 + A40 2.08823 0.00001 0.00005 -0.00003 0.00001 2.08824 + A41 2.09687 -0.00001 -0.00000 -0.00003 -0.00003 2.09684 + A42 2.08573 -0.00001 -0.00005 -0.00006 -0.00010 2.08562 + A43 2.09802 -0.00000 0.00001 0.00003 0.00004 2.09805 + A44 2.09942 0.00001 0.00004 0.00003 0.00007 2.09949 + A45 2.09328 0.00000 0.00017 -0.00008 0.00009 2.09337 + A46 2.09661 0.00012 0.00049 0.00044 0.00093 2.09754 + A47 2.09309 -0.00012 -0.00062 -0.00036 -0.00098 2.09210 + A48 2.08247 0.00003 -0.00029 0.00005 -0.00024 2.08223 + A49 2.14681 -0.00007 0.00107 0.00092 0.00199 2.14879 + A50 2.05243 0.00003 -0.00072 -0.00093 -0.00166 2.05077 + A51 2.09699 -0.00005 0.00017 -0.00006 0.00011 2.09710 + A52 2.09792 0.00004 -0.00025 -0.00007 -0.00032 2.09759 + A53 2.08804 0.00002 0.00005 0.00010 0.00015 2.08818 + A54 2.11598 0.00005 0.00015 0.00014 0.00029 2.11627 + A55 2.07928 -0.00004 -0.00013 -0.00001 -0.00014 2.07914 + A56 2.08769 -0.00001 -0.00002 -0.00013 -0.00015 2.08754 + A57 2.05739 0.00007 -0.00022 -0.00009 -0.00031 2.05708 + A58 2.12331 -0.00034 -0.00132 -0.00024 -0.00157 2.12174 + A59 2.10246 0.00027 0.00154 0.00037 0.00190 2.10436 + A60 2.12001 -0.00010 0.00004 0.00005 0.00009 2.12010 + A61 2.07875 0.00002 -0.00033 -0.00014 -0.00047 2.07829 + A62 2.08443 0.00008 0.00029 0.00009 0.00037 2.08480 + A63 1.84062 0.00083 -0.00030 -0.00028 -0.00058 1.84004 + A64 1.94227 -0.00001 -0.00025 -0.00017 -0.00042 1.94185 + A65 1.93837 -0.00015 0.00068 -0.00136 -0.00068 1.93770 + A66 1.93402 0.00019 -0.00075 0.00121 0.00046 1.93448 + A67 1.88797 -0.00002 -0.00023 -0.00183 -0.00206 1.88591 + A68 1.88538 0.00005 -0.00061 0.00148 0.00087 1.88625 + A69 1.87333 -0.00007 0.00119 0.00072 0.00190 1.87523 + D1 0.01984 0.00003 0.00074 0.00095 0.00169 0.02154 + D2 -3.13350 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-1.924545 1.248631 + 4 6 0 -2.720597 -1.566605 0.087738 + 5 6 0 -1.361098 -1.863178 0.034575 + 6 6 0 -0.707046 -2.539555 1.056558 + 7 1 0 -0.917810 -3.430203 2.995585 + 8 1 0 -3.329645 -2.856092 3.181564 + 9 1 0 -4.461396 -1.678260 1.308159 + 10 1 0 0.345858 -2.778790 0.977029 + 11 53 0 -0.164035 -1.272785 -1.650383 + 12 6 0 -3.480969 -0.921477 -1.076558 + 13 8 0 -2.915958 -1.016963 -2.194524 + 14 8 0 -4.577421 -0.398664 -0.815985 + 15 6 0 1.869413 -0.764139 -1.259578 + 16 6 0 2.360116 -0.298813 -0.102009 + 17 6 0 3.814940 0.065276 -0.117389 + 18 6 0 4.255340 1.307146 0.353523 + 19 6 0 4.759431 -0.825300 -0.635853 + 20 6 0 5.598416 1.655813 0.285464 + 21 1 0 3.538420 2.008846 0.766451 + 22 6 0 6.105474 -0.478552 -0.698340 + 23 1 0 4.432866 -1.798632 -0.985269 + 24 6 0 6.529958 0.763833 -0.240250 + 25 1 0 5.918826 2.628492 0.643582 + 26 1 0 6.823726 -1.185608 -1.099880 + 27 1 0 7.579302 1.034630 -0.286244 + 28 6 0 0.018557 1.825967 0.150045 + 29 6 0 0.133669 0.919645 1.203374 + 30 6 0 -0.922043 0.780611 2.101702 + 31 6 0 -2.076731 1.538819 1.945099 + 32 6 0 -2.215016 2.435997 0.886829 + 33 6 0 -1.147541 2.562316 -0.005925 + 34 1 0 0.830717 1.943698 -0.559240 + 35 1 0 -0.857477 0.062485 2.912327 + 36 1 0 -2.892533 1.410986 2.650050 + 37 1 0 -1.228828 3.251516 -0.841413 + 38 16 0 1.611181 -0.023456 1.518446 + 39 6 0 -3.470089 3.244370 0.698343 + 40 1 0 -4.249182 2.935114 1.398416 + 41 1 0 -3.277566 4.310596 0.854361 + 42 1 0 -3.859894 3.126697 -0.316826 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390731 0.000000 + 3 C 2.406998 1.389065 0.000000 + 4 C 2.811548 2.428709 1.395491 0.000000 + 5 C 2.396121 2.757804 2.380075 1.392486 0.000000 + 6 C 1.390032 2.406095 2.776087 2.437135 1.389143 + 7 H 1.084500 2.155145 3.393606 3.895974 3.379298 + 8 H 2.150185 1.084707 2.147101 3.406681 3.842472 + 9 H 3.394978 2.155655 1.084092 2.128914 3.356792 + 10 H 2.148171 3.388657 3.858745 3.415168 2.154128 + 11 I 4.359499 4.905240 4.398639 3.105382 2.149560 + 12 C 4.342406 3.823468 2.533392 1.532952 2.572017 + 13 O 5.003796 4.755145 3.594505 2.355630 2.846498 + 14 O 5.028455 4.207264 2.821359 2.372467 3.634967 + 15 C 5.226671 6.120381 5.956648 4.850505 3.649510 + 16 C 5.132528 6.105560 6.142529 5.239937 4.038977 + 17 C 6.446754 7.496182 7.614892 6.739314 5.525704 + 18 C 7.302528 8.261855 8.364301 7.549356 6.457326 + 19 C 7.107302 8.268592 8.453141 7.551419 6.244000 + 20 C 8.584321 9.593634 9.739101 8.923510 7.802633 + 21 H 7.124212 7.950997 7.996717 7.240151 6.287566 + 22 C 8.419156 9.600109 9.817078 8.927559 7.629158 + 23 H 6.751702 7.953182 8.153209 7.237209 5.883389 + 24 C 9.087395 10.203880 10.401626 9.545222 8.321387 + 25 H 9.320305 10.265751 10.395836 9.620157 8.575738 + 26 H 9.042367 10.272118 10.523118 9.625471 8.290804 + 27 H 10.131808 11.263232 11.481229 10.629873 9.403775 + 28 C 5.348455 5.640001 5.197108 4.360778 3.940378 + 29 C 4.243466 4.678651 4.542041 3.946253 3.368163 + 30 C 3.718223 3.842740 3.771239 3.577746 3.384583 + 31 C 4.496640 4.194104 3.774977 3.675324 3.966840 + 32 C 5.553271 5.241634 4.535068 4.112782 4.465246 + 33 C 5.897140 5.864490 5.178076 4.419419 4.430829 + 34 H 6.010965 6.449407 6.016040 5.035140 4.432717 + 35 H 3.103050 3.322859 3.635646 3.755456 3.499039 + 36 H 4.580835 4.011580 3.654416 3.932054 4.461631 + 37 H 6.864274 6.800118 5.992142 5.128644 5.190853 + 38 S 4.235500 5.133309 5.373303 4.815862 3.797485 + 39 C 6.649808 6.081813 5.198503 4.907143 5.565562 + 40 H 6.535389 5.782215 4.934312 4.931524 5.764087 + 41 H 7.567802 7.060168 6.248941 5.953101 6.516163 + 42 H 6.971429 6.371538 5.307590 4.846519 5.591629 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144179 0.000000 + 8 H 3.390261 2.486189 0.000000 + 9 H 3.860087 4.298106 2.485517 0.000000 + 10 H 1.082666 2.468960 4.286638 4.942722 0.000000 + 11 I 3.037613 5.177610 5.989628 5.233038 3.071048 + 12 C 3.855257 5.426403 4.679448 2.687161 4.723499 + 13 O 4.215105 6.062471 5.697004 3.885162 4.878752 + 14 O 4.803086 6.091884 4.855543 2.482502 5.754874 + 15 C 3.892907 5.743076 7.150539 6.892607 3.373789 + 16 C 3.971233 5.490491 7.049461 7.101019 3.372217 + 17 C 5.348987 6.656419 8.394199 8.577286 4.617467 + 18 C 6.317962 7.495629 9.102876 9.263123 5.689260 + 19 C 5.973717 7.225229 9.172237 9.462049 5.088923 + 20 C 7.612788 8.699052 10.414170 10.647147 6.908931 + 21 H 6.228651 7.376332 8.756180 8.825262 5.758320 + 22 C 7.330609 8.466631 10.475104 10.822388 6.424262 + 23 H 5.580028 6.865781 8.873403 9.185977 4.638422 + 24 C 8.060292 9.139464 11.046466 11.365352 7.230148 + 25 H 8.413170 9.432884 11.047905 11.257831 7.772249 + 26 H 7.949586 9.041151 11.145053 11.549689 6.986741 + 27 H 9.123677 10.144262 12.090018 12.445091 8.274101 + 28 C 4.517306 6.049894 6.505554 5.804378 4.689864 + 29 C 3.562923 4.820665 5.492173 5.279650 3.711425 + 30 C 3.487413 4.304648 4.493134 4.382096 3.942309 + 31 C 4.393026 5.209395 4.734330 4.054863 5.044586 + 32 C 5.201817 6.367253 5.874897 4.706469 5.810354 + 33 C 5.229913 6.706126 6.654382 5.539940 5.632393 + 34 H 5.007502 6.676297 7.371581 6.679238 4.989700 + 35 H 3.199551 3.494202 3.834344 4.311818 3.642285 + 36 H 4.787729 5.239851 4.322213 3.715567 5.553413 + 37 H 6.116458 7.711334 7.609248 6.274779 6.492378 + 38 S 3.452285 4.492623 5.933088 6.297521 3.079942 + 39 C 6.420009 7.506090 6.588000 5.058345 7.135655 + 40 H 6.529594 7.359773 6.128885 4.619134 7.344431 + 41 H 7.319359 8.370977 7.535250 6.121583 7.962640 + 42 H 6.628201 7.913335 6.950802 5.107836 7.364590 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.384485 0.000000 + 13 O 2.816844 1.256265 0.000000 + 14 O 4.575836 1.242352 2.245690 0.000000 + 15 C 2.132219 5.355823 4.882398 6.472404 0.000000 + 16 C 3.117279 5.954472 5.721129 6.974895 1.340629 + 17 C 4.469085 7.424553 7.126761 8.434157 2.403665 + 18 C 5.495685 8.176941 7.957482 9.071670 3.547529 + 19 C 5.046784 8.252737 7.834397 9.348330 2.957191 + 20 C 6.747594 9.535867 9.262215 10.439431 4.706249 + 21 H 5.506211 7.826576 7.718930 8.612031 3.818353 + 22 C 6.390926 9.604120 9.160496 10.683842 4.282612 + 23 H 4.674440 7.962821 7.488558 9.119969 2.777897 + 24 C 7.137635 10.186184 9.808962 11.182877 5.009432 + 25 H 7.581783 10.193984 9.969834 11.021125 5.615132 + 26 H 7.009954 10.308106 9.802455 11.431799 4.974772 + 27 H 8.194163 11.259687 10.862829 12.252383 6.065129 + 28 C 3.588474 4.615158 4.710693 5.196654 3.481574 + 29 C 3.610997 4.653324 4.959474 5.292459 3.451676 + 30 C 4.343864 4.421147 5.066017 4.823419 4.634294 + 31 C 4.948839 4.141902 4.936881 4.198914 5.580826 + 32 C 4.939537 4.090252 4.680703 4.063968 5.615202 + 33 C 4.287134 4.327581 4.552856 4.603008 4.662505 + 34 H 3.539193 5.202642 5.047498 5.899198 2.983579 + 35 H 4.804386 4.874639 5.610925 5.286866 5.052131 + 36 H 5.756826 4.435567 5.418983 4.257591 6.533949 + 37 H 4.717787 4.747769 4.785105 4.953538 5.089150 + 38 S 3.841053 5.785368 5.938702 6.624888 2.886644 + 39 C 6.070518 4.528209 5.180222 4.097691 6.957864 + 40 H 6.609842 4.646391 5.505054 4.015644 7.628015 + 41 H 6.866000 5.580718 6.148930 5.163023 7.530807 + 42 H 5.898575 4.136241 4.646147 3.632103 6.989445 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499770 0.000000 + 18 C 2.525566 1.399268 0.000000 + 19 C 2.513740 1.397853 2.404226 0.000000 + 20 C 3.802273 2.423403 1.389264 2.776444 0.000000 + 21 H 2.732747 2.152928 1.084834 3.389647 2.144659 + 22 C 3.796791 2.424830 2.778153 1.391392 2.404266 + 23 H 2.706639 2.146905 3.386700 1.084486 3.860888 + 24 C 4.305334 2.806135 2.412808 2.411765 1.392758 + 25 H 4.667915 3.402276 2.144126 3.861325 1.084903 + 26 H 4.658966 3.403350 3.863006 2.146266 3.390315 + 27 H 5.389983 3.890833 3.395923 3.396063 2.153284 + 28 C 3.171927 4.193338 4.273278 5.488419 5.584095 + 29 C 2.854072 4.003264 4.226177 5.274966 5.589987 + 30 C 4.098057 5.279686 5.489869 6.507865 6.825034 + 31 C 5.220455 6.413811 6.533139 7.680070 7.853404 + 32 C 5.421146 6.556611 6.589706 7.848409 7.875280 + 33 C 4.527576 5.556424 5.558396 6.838499 6.812825 + 34 H 2.752631 3.553771 3.600885 4.807079 4.850500 + 35 H 4.423761 5.568723 5.851286 6.702791 7.149661 + 36 H 6.171513 7.379692 7.508456 8.622685 8.817450 + 37 H 5.102164 6.009654 5.940079 7.247202 7.101224 + 38 S 1.806267 2.745977 3.181057 3.898133 4.498692 + 39 C 6.869207 7.990226 7.972075 9.277246 9.215843 + 40 H 7.509486 8.692739 8.721753 9.971664 9.992520 + 41 H 7.344709 8.322901 8.125036 9.653574 9.281948 + 42 H 7.104139 8.265299 8.343689 9.487509 9.590927 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862969 0.000000 + 23 H 4.285492 2.150013 0.000000 + 24 C 3.393052 1.390523 3.393976 0.000000 + 25 H 2.462801 3.389589 4.945772 2.152114 0.000000 + 26 H 4.947824 1.084918 2.470860 2.150717 4.290205 + 27 H 4.287889 2.152141 4.291395 1.084698 2.482369 + 28 C 3.578105 6.563622 5.823468 6.608994 5.975015 + 29 C 3.601331 6.421365 5.537353 6.559027 6.058182 + 30 C 4.815308 7.668881 6.697532 7.811360 7.234520 + 31 C 5.756740 8.832103 7.880386 8.913554 8.173754 + 32 C 5.770526 8.957562 8.101306 8.974464 8.139755 + 33 C 4.781331 7.895096 7.149679 7.888817 7.096462 + 34 H 3.015519 5.806006 5.211718 5.828823 5.273004 + 35 H 5.264695 7.862082 6.829549 8.062557 7.592751 + 36 H 6.727744 9.784999 8.785139 9.877043 9.118568 + 37 H 5.182288 8.229573 7.588113 8.169989 7.326822 + 38 S 2.900000 5.031891 4.169142 5.282727 5.133617 + 39 C 7.116906 10.368331 9.524868 10.345770 9.409252 + 40 H 7.867916 11.102631 10.171935 11.117084 10.200597 + 41 H 7.194682 10.648392 10.007880 10.486430 9.351338 + 42 H 7.560300 10.604336 9.668275 10.655422 9.838392 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482409 0.000000 + 28 C 7.546007 7.614554 0.000000 + 29 C 7.382000 7.594053 1.394336 0.000000 + 30 C 8.608896 8.834008 2.405508 1.393145 0.000000 + 31 C 9.793494 9.923310 2.773969 2.412343 1.390219 + 32 C 9.937902 9.963363 2.429781 2.813511 2.426520 + 33 C 8.876078 8.863983 1.387919 2.408790 2.769010 + 34 H 6.782404 6.815008 1.084689 2.154383 3.391984 + 35 H 8.755365 9.074975 3.392272 2.153512 1.084890 + 36 H 10.733591 10.882224 3.859622 3.390013 2.140301 + 37 H 9.197744 9.099778 2.138024 3.387503 3.855052 + 38 S 5.947845 6.324155 2.798096 1.780941 2.721017 + 39 C 11.349931 11.311119 3.805673 4.318156 3.812094 + 40 H 12.076056 12.098056 4.582819 4.827996 4.025711 + 41 H 11.664622 11.397566 4.187346 4.822539 4.423250 + 42 H 11.547679 11.628968 4.117311 4.809432 4.470388 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394270 0.000000 + 33 C 2.391116 1.397308 0.000000 + 34 H 3.858613 3.407340 2.145309 0.000000 + 35 H 2.145151 3.402810 3.853503 4.294268 0.000000 + 36 H 1.085740 2.149099 3.380054 4.944281 2.455341 + 37 H 3.378894 2.150456 1.086115 2.455959 4.939473 + 38 S 4.027831 4.592127 4.076821 2.965737 2.836293 + 39 C 2.530761 1.504726 2.520996 4.665854 4.674597 + 40 H 2.639706 2.156078 3.425103 5.533597 4.695486 + 41 H 3.211614 2.155037 2.886794 4.947571 5.304573 + 42 H 3.288971 2.152086 2.787839 4.843561 5.369481 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283198 0.000000 + 38 S 4.860205 4.935588 0.000000 + 39 C 2.739348 2.719219 6.096766 0.000000 + 40 H 2.393752 3.773524 6.565927 1.092121 0.000000 + 41 H 3.432271 2.862626 6.566952 1.094643 1.769741 + 42 H 3.561152 2.685756 6.574523 1.093784 1.769266 + 41 42 + 41 H 0.000000 + 42 H 1.764200 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.869294 -1.169297 3.042572 + 2 6 0 -3.183578 -0.751368 2.863329 + 3 6 0 -3.698840 -0.612771 1.580832 + 4 6 0 -2.923159 -0.880374 0.452070 + 5 6 0 -1.599107 -1.256244 0.663321 + 6 6 0 -1.067270 -1.422388 1.935824 + 7 1 0 -1.461667 -1.295492 4.039595 + 8 1 0 -3.810367 -0.543761 3.723924 + 9 1 0 -4.724698 -0.298414 1.425752 + 10 1 0 -0.040872 -1.739723 2.069883 + 11 53 0 -0.267115 -1.595196 -0.989408 + 12 6 0 -3.556727 -0.800901 -0.941565 + 13 8 0 -2.949406 -1.441137 -1.835690 + 14 8 0 -4.607054 -0.146189 -1.049284 + 15 6 0 1.785096 -1.097959 -0.693526 + 16 6 0 2.261877 -0.181920 0.161364 + 17 6 0 3.744750 0.037096 0.112084 + 18 6 0 4.283075 1.323756 -0.000446 + 19 6 0 4.620116 -1.052193 0.146440 + 20 6 0 5.655966 1.512034 -0.099320 + 21 1 0 3.620231 2.182286 -0.021150 + 22 6 0 5.995488 -0.863217 0.053641 + 23 1 0 4.215710 -2.052723 0.253708 + 24 6 0 6.518683 0.418992 -0.071898 + 25 1 0 6.053759 2.516430 -0.199146 + 26 1 0 6.658557 -1.721282 0.086989 + 27 1 0 7.590805 0.567999 -0.142057 + 28 6 0 0.134562 1.965672 -0.799628 + 29 6 0 0.106307 1.646316 0.557349 + 30 6 0 -1.001196 2.009660 1.320416 + 31 6 0 -2.065235 2.682537 0.730699 + 32 6 0 -2.060677 2.993044 -0.628548 + 33 6 0 -0.943029 2.620282 -1.379802 + 34 1 0 0.988542 1.687220 -1.407684 + 35 1 0 -1.048873 1.747238 2.372008 + 36 1 0 -2.923628 2.950293 1.339221 + 37 1 0 -0.913625 2.846712 -2.441645 + 38 16 0 1.464851 0.862466 1.400965 + 39 6 0 -3.217888 3.702027 -1.278476 + 40 1 0 -4.057673 3.804847 -0.587884 + 41 1 0 -2.927837 4.703664 -1.611400 + 42 1 0 -3.566741 3.152554 -2.157535 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2627769 0.1131304 0.1014790 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3362.5076946834 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3362.4706841318 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3362.4652660771 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.16D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.85D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999929 0.011864 0.000990 0.000221 Ang= 1.36 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38170467. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 124. + Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 2468 127. + Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 124. + Iteration 1 A^-1*A deviation from orthogonality is 1.03D-14 for 3051 2551. + Error on total polarization charges = 0.06436 + SCF Done: E(RwB97XD) = -8316.25182310 A.U. after 15 cycles + NFock= 15 Conv=0.43D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000034627 0.000137230 0.000081417 + 2 6 -0.000035827 -0.000086811 -0.000007687 + 3 6 0.000006008 -0.000069781 -0.000079969 + 4 6 0.000114468 0.000320247 0.000084903 + 5 6 0.000357991 0.000013125 0.000096449 + 6 6 -0.000357751 -0.000096838 -0.000132016 + 7 1 -0.000027254 -0.000010229 0.000011237 + 8 1 0.000018051 0.000008677 -0.000006875 + 9 1 -0.000010318 -0.000017592 0.000025695 + 10 1 0.000237978 0.000186753 -0.000060289 + 11 53 -0.000142926 -0.000362026 0.000186663 + 12 6 -0.000034831 -0.000160269 0.000108972 + 13 8 -0.000007891 0.000034988 -0.000107744 + 14 8 -0.000314441 -0.000012908 -0.000101439 + 15 6 -0.000076542 -0.000030474 -0.000248317 + 16 6 0.000388034 0.000291268 0.000194449 + 17 6 -0.000009441 -0.000030546 -0.000018511 + 18 6 0.000041296 0.000051609 -0.000019338 + 19 6 -0.000030128 -0.000025856 -0.000000528 + 20 6 -0.000020615 -0.000014425 0.000002693 + 21 1 -0.000008514 -0.000014584 0.000019847 + 22 6 0.000017098 -0.000027720 0.000043498 + 23 1 -0.000025307 0.000006192 0.000001366 + 24 6 0.000004872 0.000029483 -0.000025065 + 25 1 0.000017227 0.000008916 0.000016275 + 26 1 0.000009265 0.000005737 -0.000008687 + 27 1 0.000006818 0.000000034 0.000002829 + 28 6 0.000173563 0.000083539 0.000034369 + 29 6 0.000156429 0.000299024 0.000303031 + 30 6 0.000001768 -0.000273716 -0.000167816 + 31 6 -0.000167844 0.000273365 -0.000085807 + 32 6 0.000184703 -0.000152863 0.000037404 + 33 6 -0.000036061 -0.000060813 -0.000085070 + 34 1 -0.000036974 0.000070279 0.000053356 + 35 1 0.000051633 0.000157915 0.000156014 + 36 1 -0.000029186 -0.000063935 -0.000048520 + 37 1 -0.000005415 -0.000044275 -0.000027039 + 38 16 -0.000368827 -0.000409072 -0.000278043 + 39 6 -0.000134227 -0.000472824 -0.000049627 + 40 1 0.000062437 0.000082653 0.000134266 + 41 1 0.000052925 0.000048861 -0.000039139 + 42 1 0.000012381 0.000327659 0.000002793 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000472824 RMS 0.000144506 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000864709 RMS 0.000159234 + Search for a local minimum. + Step number 57 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 18 19 21 + 27 32 39 40 41 + 44 45 46 48 49 + 50 51 52 53 54 + 55 56 57 + DE= -3.82D-05 DEPred=-2.39D-05 R= 1.60D+00 + TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 1.1892D-01 7.4943D-01 + Trust test= 1.60D+00 RLast= 2.50D-01 DXMaxT set to 1.19D-01 + ITU= 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 + ITU= 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 + ITU= 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00008 0.00351 0.00540 0.00721 0.01192 + Eigenvalues --- 0.01363 0.01587 0.01675 0.01760 0.01776 + Eigenvalues --- 0.01796 0.01824 0.01892 0.01969 0.02095 + Eigenvalues --- 0.02144 0.02252 0.02353 0.02389 0.02421 + Eigenvalues --- 0.02461 0.02546 0.02567 0.02686 0.02736 + Eigenvalues --- 0.02786 0.02854 0.02907 0.02922 0.02962 + Eigenvalues --- 0.03017 0.03335 0.03739 0.05217 0.05667 + Eigenvalues --- 0.06210 0.07631 0.10520 0.10694 0.10894 + Eigenvalues --- 0.11154 0.11225 0.11386 0.11600 0.11747 + Eigenvalues --- 0.12093 0.12189 0.12233 0.12315 0.12396 + Eigenvalues --- 0.12449 0.12486 0.12645 0.13755 0.13894 + Eigenvalues --- 0.14731 0.15011 0.16368 0.17156 0.17972 + Eigenvalues --- 0.18727 0.18772 0.19163 0.19283 0.19329 + Eigenvalues --- 0.19460 0.19543 0.19604 0.20327 0.20631 + Eigenvalues --- 0.21735 0.21946 0.24238 0.24480 0.26002 + Eigenvalues --- 0.27683 0.28476 0.29606 0.31280 0.32298 + Eigenvalues --- 0.32650 0.33802 0.34186 0.34701 0.35732 + Eigenvalues --- 0.36013 0.36065 0.36102 0.36112 0.36166 + Eigenvalues --- 0.36237 0.36269 0.36271 0.36325 0.36444 + Eigenvalues --- 0.36489 0.37111 0.38221 0.39718 0.40191 + Eigenvalues --- 0.42240 0.42380 0.42560 0.42861 0.43485 + Eigenvalues --- 0.47229 0.47480 0.47771 0.47799 0.48031 + Eigenvalues --- 0.48437 0.51628 0.51704 0.51846 0.54861 + Eigenvalues --- 0.57943 0.67222 0.81017 1.01286 3.24628 + Eigenvalue 1 is 7.72D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42263 -0.42142 -0.40882 -0.39896 -0.39776 + D93 D76 D77 D89 D85 + 1 -0.38515 0.04323 0.04132 -0.03091 0.02900 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 + RFO step: Lambda=-2.49510746D-05. + DIIS inversion failure, remove point 10. + RFO-DIIS uses 9 points instead of 10 + DidBck=F Rises=F RFO-DIIS coefs: 1.25912 0.65302 -0.08135 0.94936 -0.30289 + RFO-DIIS coefs: -0.51309 -0.72334 0.05304 -0.29387 0.00000 + Iteration 1 RMS(Cart)= 0.02640625 RMS(Int)= 0.00010178 + Iteration 2 RMS(Cart)= 0.00025828 RMS(Int)= 0.00001276 + Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001276 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62810 -0.00007 0.00007 -0.00005 0.00002 2.62812 + R2 2.62678 0.00004 -0.00001 -0.00003 -0.00004 2.62674 + R3 2.04941 -0.00000 0.00001 0.00001 0.00001 2.04942 + R4 2.62495 -0.00003 -0.00014 0.00004 -0.00010 2.62485 + R5 2.04980 -0.00002 0.00005 -0.00003 0.00001 2.04981 + R6 2.63710 0.00001 0.00005 -0.00002 0.00003 2.63713 + R7 2.04864 0.00001 -0.00001 0.00003 0.00002 2.04865 + R8 2.63142 0.00032 -0.00025 0.00023 -0.00001 2.63140 + R9 2.89686 0.00020 -0.00021 0.00023 0.00002 2.89688 + R10 2.62510 -0.00023 -0.00008 -0.00001 -0.00009 2.62501 + R11 4.06208 -0.00012 -0.00086 -0.00055 -0.00142 4.06066 + R12 2.04594 0.00020 -0.00006 0.00025 0.00018 2.04613 + R13 4.02931 0.00024 -0.00279 -0.00007 -0.00286 4.02645 + R14 2.37400 0.00009 0.00002 0.00014 0.00016 2.37416 + R15 2.34770 0.00025 0.00003 0.00020 0.00023 2.34794 + R16 2.53342 0.00033 -0.00017 0.00004 -0.00012 2.53330 + R17 2.83415 0.00000 0.00004 0.00017 0.00020 2.83436 + R18 3.41335 0.00000 -0.00112 0.00106 -0.00006 3.41329 + R19 2.64423 0.00005 -0.00002 0.00002 0.00000 2.64424 + R20 2.64156 -0.00002 0.00009 -0.00003 0.00005 2.64161 + R21 2.62533 -0.00001 0.00003 0.00001 0.00004 2.62537 + R22 2.05004 0.00001 -0.00004 0.00004 -0.00000 2.05004 + R23 2.62935 0.00004 -0.00004 0.00006 0.00002 2.62937 + R24 2.04938 -0.00000 -0.00001 0.00002 0.00001 2.04939 + R25 2.63193 0.00000 0.00001 0.00003 0.00004 2.63197 + R26 2.05017 0.00002 -0.00000 0.00002 0.00002 2.05019 + R27 2.62771 0.00003 -0.00002 0.00001 -0.00002 2.62769 + R28 2.05020 0.00000 0.00000 0.00002 0.00002 2.05022 + R29 2.04978 0.00001 0.00000 0.00001 0.00001 2.04979 + R30 2.63491 0.00002 -0.00004 -0.00026 -0.00029 2.63462 + R31 2.62279 -0.00005 -0.00008 0.00039 0.00031 2.62309 + R32 2.04976 -0.00006 0.00002 0.00000 0.00002 2.04979 + R33 2.63266 -0.00001 0.00013 0.00028 0.00041 2.63308 + R34 3.36549 -0.00014 0.00001 -0.00029 -0.00028 3.36521 + R35 2.62713 0.00008 0.00008 -0.00032 -0.00024 2.62689 + R36 2.05014 0.00002 -0.00022 0.00004 -0.00018 2.04996 + R37 2.63479 -0.00019 0.00003 0.00009 0.00012 2.63491 + R38 2.05175 -0.00000 0.00001 0.00007 0.00008 2.05183 + R39 2.64053 -0.00002 0.00000 -0.00041 -0.00041 2.64012 + R40 2.84352 -0.00001 -0.00018 -0.00002 -0.00020 2.84333 + R41 2.05246 -0.00001 0.00006 -0.00005 0.00001 2.05247 + R42 2.06381 0.00002 -0.00001 0.00002 0.00001 2.06382 + R43 2.06858 0.00005 0.00021 0.00014 0.00035 2.06892 + R44 2.06695 -0.00005 -0.00004 -0.00011 -0.00015 2.06681 + A1 2.09135 -0.00000 0.00002 -0.00013 -0.00011 2.09125 + A2 2.10443 -0.00003 -0.00003 -0.00001 -0.00004 2.10439 + A3 2.08739 0.00003 0.00001 0.00014 0.00014 2.08754 + A4 2.09385 -0.00001 0.00013 0.00001 0.00014 2.09399 + A5 2.09594 -0.00001 -0.00011 -0.00001 -0.00012 2.09582 + A6 2.09333 0.00001 -0.00002 0.00000 -0.00001 2.09332 + A7 2.11939 0.00006 -0.00016 0.00013 -0.00003 2.11936 + A8 2.10834 -0.00006 0.00001 -0.00017 -0.00016 2.10818 + A9 2.05543 -0.00000 0.00015 0.00004 0.00019 2.05562 + A10 2.04607 -0.00009 -0.00003 -0.00008 -0.00011 2.04596 + A11 2.08941 -0.00028 0.00004 -0.00008 -0.00005 2.08936 + A12 2.14707 0.00037 -0.00003 0.00015 0.00011 2.14717 + A13 2.13565 -0.00003 0.00031 -0.00015 0.00016 2.13581 + A14 2.11195 0.00026 -0.00066 0.00045 -0.00022 2.11173 + A15 2.03556 -0.00023 0.00037 -0.00029 0.00007 2.03563 + A16 2.07907 0.00008 -0.00025 0.00024 -0.00001 2.07906 + A17 2.09645 0.00011 0.00003 0.00053 0.00055 2.09700 + A18 2.10765 -0.00019 0.00023 -0.00077 -0.00054 2.10711 + A19 2.04086 0.00031 0.00355 0.00084 0.00439 2.04524 + A20 2.00515 0.00001 -0.00004 -0.00034 -0.00038 2.00477 + A21 2.04380 0.00014 -0.00047 0.00049 0.00001 2.04381 + A22 2.23391 -0.00016 0.00052 -0.00016 0.00035 2.23427 + A23 2.20201 0.00048 0.00174 0.00089 0.00263 2.20464 + A24 2.01580 0.00007 -0.00020 0.00050 0.00026 2.01607 + A25 2.31281 -0.00008 -0.00029 0.00056 0.00025 2.31306 + A26 1.95454 0.00001 0.00058 -0.00107 -0.00052 1.95403 + A27 2.11450 0.00002 -0.00009 0.00017 0.00007 2.11457 + A28 2.09967 -0.00002 0.00009 -0.00004 0.00004 2.09971 + A29 2.06872 0.00000 0.00000 -0.00009 -0.00009 2.06863 + A30 2.10659 0.00001 0.00000 0.00006 0.00006 2.10665 + A31 2.08768 -0.00002 -0.00015 0.00000 -0.00015 2.08753 + A32 2.08886 0.00001 0.00015 -0.00005 0.00009 2.08895 + A33 2.10777 -0.00001 -0.00002 0.00008 0.00006 2.10783 + A34 2.08041 -0.00002 0.00037 -0.00019 0.00017 2.08059 + A35 2.09498 0.00003 -0.00035 0.00011 -0.00024 2.09474 + A36 2.09945 -0.00000 -0.00002 0.00002 -0.00000 2.09944 + A37 2.08789 0.00001 -0.00002 0.00002 -0.00000 2.08789 + A38 2.09585 -0.00001 0.00004 -0.00004 0.00000 2.09585 + A39 2.09808 0.00000 0.00002 -0.00001 0.00001 2.09808 + A40 2.08824 0.00001 -0.00007 0.00003 -0.00004 2.08820 + A41 2.09684 -0.00001 0.00005 -0.00001 0.00004 2.09687 + A42 2.08562 0.00000 0.00002 -0.00004 -0.00003 2.08560 + A43 2.09805 -0.00000 0.00003 -0.00000 0.00003 2.09808 + A44 2.09949 0.00000 -0.00005 0.00005 0.00000 2.09949 + A45 2.09337 -0.00002 -0.00017 0.00019 0.00001 2.09338 + A46 2.09754 0.00005 -0.00025 -0.00002 -0.00028 2.09726 + A47 2.09210 -0.00003 0.00044 -0.00019 0.00023 2.09233 + A48 2.08223 0.00005 -0.00006 -0.00011 -0.00019 2.08204 + A49 2.14879 -0.00017 0.00131 0.00012 0.00140 2.15020 + A50 2.05077 0.00012 -0.00132 0.00008 -0.00126 2.04951 + A51 2.09710 -0.00007 0.00016 -0.00006 0.00010 2.09720 + A52 2.09759 0.00008 0.00015 0.00030 0.00044 2.09803 + A53 2.08818 -0.00000 -0.00025 -0.00025 -0.00052 2.08767 + A54 2.11627 -0.00001 -0.00009 0.00008 -0.00002 2.11625 + A55 2.07914 -0.00000 0.00014 0.00008 0.00022 2.07936 + A56 2.08754 0.00001 -0.00003 -0.00017 -0.00021 2.08733 + A57 2.05708 0.00010 -0.00017 0.00015 -0.00003 2.05705 + A58 2.12174 -0.00021 0.00134 -0.00150 -0.00018 2.12156 + A59 2.10436 0.00011 -0.00112 0.00136 0.00022 2.10458 + A60 2.12010 -0.00005 0.00035 -0.00025 0.00010 2.12020 + A61 2.07829 0.00001 -0.00007 -0.00009 -0.00017 2.07812 + A62 2.08480 0.00004 -0.00027 0.00034 0.00007 2.08487 + A63 1.84004 0.00039 0.00253 0.00064 0.00317 1.84321 + A64 1.94185 -0.00004 0.00054 -0.00015 0.00039 1.94224 + A65 1.93770 -0.00017 -0.00100 -0.00060 -0.00160 1.93610 + A66 1.93448 0.00034 0.00071 0.00071 0.00141 1.93588 + A67 1.88591 -0.00001 -0.00017 -0.00052 -0.00068 1.88523 + A68 1.88625 0.00007 0.00090 0.00049 0.00138 1.88764 + A69 1.87523 -0.00019 -0.00098 0.00007 -0.00092 1.87431 + D1 0.02154 -0.00005 0.00023 -0.00072 -0.00049 0.02105 + D2 -3.13163 -0.00005 0.00041 -0.00066 -0.00025 -3.13188 + D3 -3.12509 -0.00000 -0.00053 -0.00035 -0.00088 -3.12597 + D4 0.00493 -0.00000 -0.00036 -0.00029 -0.00064 0.00428 + D5 -0.00384 0.00008 -0.00158 0.00119 -0.00039 -0.00424 + D6 3.13239 -0.00003 -0.00080 -0.00007 -0.00087 3.13152 + D7 -3.14045 0.00004 -0.00083 0.00082 -0.00000 -3.14046 + D8 -0.00422 -0.00007 -0.00004 -0.00044 -0.00048 -0.00470 + D9 -0.00382 -0.00002 0.00093 -0.00026 0.00066 -0.00315 + D10 3.12980 -0.00003 0.00098 -0.00016 0.00081 3.13061 + D11 -3.13385 -0.00002 0.00075 -0.00032 0.00043 -3.13342 + D12 -0.00024 -0.00003 0.00081 -0.00022 0.00058 0.00034 + D13 -0.03058 0.00006 -0.00067 0.00073 0.00005 -0.03052 + D14 3.07391 -0.00013 -0.00175 0.00029 -0.00146 3.07245 + D15 3.11876 0.00007 -0.00073 0.00064 -0.00009 3.11867 + D16 -0.05994 -0.00012 -0.00180 0.00020 -0.00161 -0.06154 + D17 0.04919 -0.00003 -0.00072 -0.00024 -0.00097 0.04823 + D18 -3.08438 -0.00014 0.00115 -0.00286 -0.00171 -3.08609 + D19 -3.05396 0.00018 0.00040 0.00021 0.00061 -3.05335 + D20 0.09565 0.00007 0.00227 -0.00240 -0.00014 0.09552 + D21 -2.76811 0.00009 0.01031 0.00101 0.01132 -2.75680 + D22 0.34849 -0.00007 0.01018 0.00043 0.01061 0.35911 + D23 0.33413 -0.00012 0.00916 0.00054 0.00971 0.34383 + D24 -2.83246 -0.00028 0.00903 -0.00003 0.00900 -2.82345 + D25 -0.03265 -0.00005 0.00186 -0.00071 0.00115 -0.03150 + D26 3.11434 0.00006 0.00107 0.00055 0.00162 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0.00001 -0.00046 0.00146 0.00099 3.10264 + D45 -0.04731 0.00001 -0.00106 0.00127 0.00020 -0.04711 + D46 -0.01413 -0.00000 0.00010 0.00016 0.00026 -0.01388 + D47 3.12010 0.00000 -0.00051 -0.00004 -0.00054 3.11956 + D48 -0.01316 0.00001 0.00001 0.00002 0.00002 -0.01313 + D49 3.12743 0.00001 -0.00005 0.00022 0.00017 3.12760 + D50 3.13975 -0.00001 0.00017 -0.00036 -0.00019 3.13956 + D51 -0.00286 -0.00001 0.00012 -0.00016 -0.00004 -0.00290 + D52 0.00268 -0.00000 0.00005 -0.00013 -0.00008 0.00260 + D53 3.13655 0.00001 -0.00017 -0.00015 -0.00032 3.13623 + D54 -3.13149 -0.00001 0.00065 0.00007 0.00072 -3.13077 + D55 0.00237 0.00000 0.00043 0.00005 0.00048 0.00285 + D56 0.00134 -0.00001 0.00014 0.00001 0.00015 0.00149 + D57 -3.13395 -0.00000 0.00005 0.00017 0.00023 -3.13372 + D58 -3.13924 -0.00002 0.00019 -0.00019 0.00000 -3.13924 + D59 0.00866 -0.00001 0.00010 -0.00003 0.00008 0.00874 + D60 0.00386 0.00001 -0.00016 0.00004 -0.00012 0.00374 + D61 3.13914 -0.00000 -0.00008 -0.00012 -0.00020 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5.919258 5.065562 5.145503 + 38 S 4.239195 5.139069 5.379733 4.821630 3.801747 + 39 C 6.591770 6.011568 5.136551 4.872177 5.542195 + 40 H 6.469643 5.703982 4.867926 4.895929 5.737635 + 41 H 7.508223 6.988284 6.187010 5.918645 6.493421 + 42 H 6.922811 6.309806 5.250548 4.814586 5.573578 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144253 0.000000 + 8 H 3.390157 2.486052 0.000000 + 9 H 3.860103 4.298010 2.485313 0.000000 + 10 H 1.082763 2.469647 4.286931 4.942833 0.000000 + 11 I 3.036954 5.177080 5.988795 5.232346 3.069974 + 12 C 3.855313 5.426453 4.679340 2.687360 4.723330 + 13 O 4.215446 6.061467 5.694561 3.883081 4.879387 + 14 O 4.802761 6.092631 4.857628 2.485724 5.753931 + 15 C 3.902233 5.755174 7.156753 6.892225 3.386793 + 16 C 3.981494 5.504213 7.058382 7.103655 3.384919 + 17 C 5.364063 6.678763 8.408155 8.580532 4.636991 + 18 C 6.327422 7.511371 9.109325 9.258907 5.703408 + 19 C 5.996861 7.259310 9.196626 9.472774 5.117188 + 20 C 7.625202 8.719890 10.424056 10.643884 6.926683 + 21 H 6.231027 7.382052 8.753405 8.814290 5.765029 + 22 C 7.354209 8.503189 10.500703 10.832190 6.453207 + 23 H 5.607952 6.905249 8.903992 9.203075 4.671205 + 24 C 8.079059 9.169789 11.065280 11.368697 7.254423 + 25 H 8.422316 9.449320 11.052868 11.249960 7.786911 + 26 H 7.976842 9.083552 11.176409 11.563800 7.019145 + 27 H 9.143194 10.176379 12.110027 12.448427 8.299241 + 28 C 4.486322 6.014458 6.461447 5.759761 4.665990 + 29 C 3.545454 4.794580 5.468732 5.265875 3.694288 + 30 C 3.476951 4.270985 4.470882 4.388291 3.927625 + 31 C 4.371337 5.159947 4.684820 4.038743 5.023287 + 32 C 5.167503 6.312021 5.806986 4.651552 5.782643 + 33 C 5.191827 6.657239 6.590874 5.476177 5.603679 + 34 H 4.975324 6.646108 7.329248 6.628444 4.966208 + 35 H 3.209471 3.473973 3.841526 4.353130 3.638959 + 36 H 4.771758 5.187802 4.273166 3.718688 5.534626 + 37 H 6.073252 7.659435 7.536988 6.194413 6.461003 + 38 S 3.454627 4.494819 5.939177 6.304433 3.078049 + 39 C 6.382987 7.443389 6.505760 4.988156 7.106198 + 40 H 6.486717 7.287758 6.036208 4.544184 7.308204 + 41 H 7.282257 8.305502 7.449490 6.050962 7.933360 + 42 H 6.599079 7.861335 6.877947 5.040228 7.343463 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.383770 0.000000 + 13 O 2.820564 1.256351 0.000000 + 14 O 4.572835 1.242476 2.246073 0.000000 + 15 C 2.130705 5.350216 4.881684 6.461332 0.000000 + 16 C 3.117747 5.952406 5.724702 6.966763 1.340564 + 17 C 4.468758 7.419995 7.127435 8.422208 2.403904 + 18 C 5.495531 8.167469 7.956284 9.052526 3.547772 + 19 C 5.046092 8.251485 7.835121 9.340867 2.957873 + 20 C 6.747271 9.525569 9.259702 10.418741 4.706835 + 21 H 5.506273 7.814261 7.717545 8.588952 3.818210 + 22 C 6.390167 9.600908 9.159633 10.673380 4.283520 + 23 H 4.674002 7.966250 7.491297 9.119008 2.778961 + 24 C 7.137075 10.178853 9.806702 11.166347 5.010313 + 25 H 7.581573 10.180967 9.966366 10.996323 5.615684 + 26 H 7.009030 10.306929 9.801757 11.424214 4.975779 + 27 H 8.193581 11.251666 10.859862 12.234656 6.066129 + 28 C 3.584387 4.584075 4.701087 5.154065 3.481200 + 29 C 3.621603 4.655127 4.975838 5.286365 3.457200 + 30 C 4.371492 4.454151 5.110508 4.850327 4.647485 + 31 C 4.976997 4.171607 4.983891 4.221607 5.594485 + 32 C 4.955976 4.081835 4.701867 4.039624 5.624623 + 33 C 4.288297 4.289011 4.544343 4.547259 4.665712 + 34 H 3.517000 5.154088 5.015998 5.839876 2.972270 + 35 H 4.840346 4.930859 5.670944 5.340896 5.069114 + 36 H 5.791623 4.486831 5.481881 4.309013 6.550405 + 37 H 4.708783 4.686080 4.754615 4.870445 5.088240 + 38 S 3.844557 5.792093 5.951259 6.627003 2.886710 + 39 C 6.088399 4.516539 5.202273 4.065831 6.968462 + 40 H 6.622964 4.638411 5.526049 3.993779 7.635189 + 41 H 6.886616 5.568531 6.171900 5.129520 7.544090 + 42 H 5.920993 4.123678 4.670883 3.593407 7.002447 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499878 0.000000 + 18 C 2.525712 1.399270 0.000000 + 19 C 2.513889 1.397882 2.404186 0.000000 + 20 C 3.802472 2.423463 1.389284 2.776425 0.000000 + 21 H 2.732737 2.152839 1.084834 3.389571 2.144733 + 22 C 3.796986 2.424905 2.778145 1.391401 2.404258 + 23 H 2.706956 2.147042 3.386744 1.084491 3.860869 + 24 C 4.305568 2.806235 2.412842 2.411770 1.392779 + 25 H 4.668109 3.402332 2.144151 3.861315 1.084912 + 26 H 4.659122 3.403404 3.863005 2.146255 3.390336 + 27 H 5.390227 3.890938 3.395972 3.396073 2.153323 + 28 C 3.173528 4.198073 4.280713 5.492675 5.592480 + 29 C 2.857368 4.005005 4.226299 5.277126 5.589690 + 30 C 4.104147 5.280328 5.484558 6.510237 6.817805 + 31 C 5.226741 6.415518 6.529205 7.683665 7.847649 + 32 C 5.426214 6.560318 6.590972 7.853399 7.876226 + 33 C 4.530705 5.561707 5.565130 6.844038 6.820723 + 34 H 2.750154 3.560257 3.616212 4.811409 4.867905 + 35 H 4.431290 5.568178 5.842073 6.704654 7.137256 + 36 H 6.178739 7.380851 7.502164 8.626239 8.808364 + 37 H 5.103950 6.016159 5.950817 7.253534 7.114577 + 38 S 1.806235 2.745560 3.180800 3.897287 4.498018 + 39 C 6.874740 7.994422 7.973428 9.283157 9.216904 + 40 H 7.513394 8.696139 8.723995 9.975865 9.994714 + 41 H 7.351158 8.327948 8.126827 9.660612 9.283446 + 42 H 7.111122 8.269752 8.343098 9.494872 9.589583 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862961 0.000000 + 23 H 4.285517 2.149879 0.000000 + 24 C 3.393121 1.390514 3.393886 0.000000 + 25 H 2.462912 3.389593 4.945762 2.152141 0.000000 + 26 H 4.947823 1.084927 2.470609 2.150738 4.290247 + 27 H 4.287992 2.152139 4.291272 1.084704 2.482424 + 28 C 3.586221 6.569483 5.826221 6.616629 5.984376 + 29 C 3.600425 6.422793 5.540505 6.559445 6.057055 + 30 C 4.807137 7.668243 6.703711 7.806591 7.224193 + 31 C 5.749870 8.833004 7.887657 8.910376 8.164739 + 32 C 5.769883 8.961827 8.107937 8.976984 8.139142 + 33 C 4.787757 7.901976 7.154448 7.896756 7.104916 + 34 H 3.034497 5.814652 5.211332 5.842947 5.293714 + 35 H 5.251943 7.859217 6.837154 8.053478 7.575853 + 36 H 6.717984 9.784748 8.793668 9.871193 9.105029 + 37 H 5.193619 8.238940 7.592053 8.182476 7.342367 + 38 S 2.900215 5.030785 4.168357 5.281697 5.133031 + 39 C 7.116006 10.373518 9.532769 10.348825 9.408418 + 40 H 7.869118 11.106610 10.177081 11.120189 10.201976 + 41 H 7.193803 10.654702 10.017060 10.490301 9.350568 + 42 H 7.556139 10.610174 9.679205 10.657386 9.833794 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482442 0.000000 + 28 C 7.551435 7.622754 0.000000 + 29 C 7.383657 7.594175 1.394181 0.000000 + 30 C 8.609373 8.827967 2.405431 1.393364 0.000000 + 31 C 9.795604 9.918894 2.773941 2.412491 1.390091 + 32 C 9.942894 9.965570 2.429798 2.813623 2.426455 + 33 C 8.882929 8.872527 1.388081 2.408803 2.768853 + 34 H 6.789512 6.830499 1.084700 2.154082 3.391877 + 35 H 8.754122 9.063847 3.392302 2.153895 1.084793 + 36 H 10.734939 10.874514 3.859640 3.390292 2.140358 + 37 H 9.206693 9.113716 2.138072 3.387417 3.854897 + 38 S 5.946531 6.322981 2.798868 1.780790 2.720045 + 39 C 11.356129 11.313859 3.805710 4.318174 3.811843 + 40 H 12.080476 12.101066 4.582180 4.828235 4.026760 + 41 H 11.672122 11.401095 4.192700 4.820838 4.414452 + 42 H 11.555306 11.630267 4.112738 4.811203 4.477833 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394334 0.000000 + 33 C 2.390962 1.397091 0.000000 + 34 H 3.858595 3.407407 2.145602 0.000000 + 35 H 2.144641 3.402489 3.853281 4.294323 0.000000 + 36 H 1.085784 2.149063 3.379847 4.944307 2.454895 + 37 H 3.378804 2.150310 1.086122 2.456187 4.939258 + 38 S 4.027073 4.592051 4.077410 2.967016 2.835043 + 39 C 2.530598 1.504623 2.520875 4.666023 4.673981 + 40 H 2.641506 2.156266 3.423911 5.532560 4.696504 + 41 H 3.200734 2.153942 2.895639 4.956938 5.291878 + 42 H 3.298122 2.152942 2.779708 4.835663 5.379839 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283030 0.000000 + 38 S 4.859299 4.936408 0.000000 + 39 C 2.738945 2.719273 6.096572 0.000000 + 40 H 2.396708 3.771591 6.565870 1.092125 0.000000 + 41 H 3.415332 2.880613 6.564797 1.094826 1.769456 + 42 H 3.574900 2.669064 6.576374 1.093707 1.770095 + 41 42 + 41 H 0.000000 + 42 H 1.763689 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.895096 -1.062835 3.060017 + 2 6 0 -3.206480 -0.648244 2.853753 + 3 6 0 -3.709072 -0.552356 1.562412 + 4 6 0 -2.923549 -0.860928 0.451027 + 5 6 0 -1.602849 -1.233229 0.687966 + 6 6 0 -1.083359 -1.356012 1.970402 + 7 1 0 -1.497268 -1.154998 4.064703 + 8 1 0 -3.840865 -0.409689 3.700660 + 9 1 0 -4.732371 -0.240362 1.386935 + 10 1 0 -0.058726 -1.670254 2.124531 + 11 53 0 -0.257803 -1.635610 -0.938785 + 12 6 0 -3.544123 -0.829468 -0.950356 + 13 8 0 -2.936797 -1.512321 -1.812496 + 14 8 0 -4.585805 -0.167512 -1.093395 + 15 6 0 1.790297 -1.119019 -0.658924 + 16 6 0 2.265721 -0.177468 0.168460 + 17 6 0 3.747480 0.047023 0.108237 + 18 6 0 4.279416 1.332523 -0.041737 + 19 6 0 4.628206 -1.036710 0.170843 + 20 6 0 5.651175 1.524475 -0.149162 + 21 1 0 3.612330 2.186928 -0.084783 + 22 6 0 6.002453 -0.843909 0.069502 + 23 1 0 4.229120 -2.035772 0.307685 + 24 6 0 6.519221 0.436732 -0.093100 + 25 1 0 6.043907 2.527570 -0.277995 + 26 1 0 6.669679 -1.697574 0.125477 + 27 1 0 7.590473 0.588794 -0.169781 + 28 6 0 0.116335 1.927856 -0.841008 + 29 6 0 0.104038 1.656522 0.526460 + 30 6 0 -0.992001 2.052536 1.290222 + 31 6 0 -2.061210 2.707696 0.690298 + 32 6 0 -2.073364 2.968533 -0.679368 + 33 6 0 -0.966781 2.564970 -1.430682 + 34 1 0 0.961198 1.623613 -1.449462 + 35 1 0 -1.026696 1.830257 2.351431 + 36 1 0 -2.910946 3.000533 1.299496 + 37 1 0 -0.950432 2.752361 -2.500391 + 38 16 0 1.468635 0.896907 1.382074 + 39 6 0 -3.235681 3.659733 -1.339030 + 40 1 0 -4.075496 3.768566 -0.649390 + 41 1 0 -2.951092 4.658271 -1.686268 + 42 1 0 -3.581285 3.096717 -2.210675 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2630461 0.1132293 0.1013065 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3362.5593759289 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3362.5223011624 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3362.5168852063 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.17D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.95D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999913 0.013136 0.000610 -0.000776 Ang= 1.51 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37786203. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.34D-14 for 2552. + Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 2552 1990. + Iteration 1 A^-1*A deviation from unit magnitude is 1.34D-14 for 2552. + Iteration 1 A^-1*A deviation from orthogonality is 1.56D-14 for 3040 2534. + Error on total polarization charges = 0.06433 + SCF Done: E(RwB97XD) = -8316.25182660 A.U. after 15 cycles + NFock= 15 Conv=0.47D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000025848 0.000175190 0.000092222 + 2 6 -0.000068017 -0.000100094 0.000024421 + 3 6 -0.000043561 -0.000076394 -0.000077535 + 4 6 0.000106773 0.000398168 0.000165858 + 5 6 0.000331558 -0.000089791 0.000046003 + 6 6 -0.000366906 -0.000164856 0.000016065 + 7 1 -0.000029807 -0.000026895 -0.000000780 + 8 1 0.000016445 0.000006532 -0.000008022 + 9 1 -0.000009073 -0.000027807 0.000031199 + 10 1 0.000177519 0.000157901 -0.000014157 + 11 53 -0.000127288 -0.000280547 -0.000170499 + 12 6 -0.000086133 -0.000170878 0.000030171 + 13 8 -0.000135911 0.000081454 -0.000010109 + 14 8 -0.000223933 -0.000263033 -0.000167471 + 15 6 0.000039484 0.000092220 -0.000070100 + 16 6 0.000299359 0.000448578 0.000129544 + 17 6 0.000043967 -0.000132272 -0.000021986 + 18 6 0.000021640 0.000052847 -0.000045983 + 19 6 -0.000032477 -0.000069338 0.000052929 + 20 6 -0.000034814 -0.000031026 -0.000016999 + 21 1 -0.000003618 -0.000003714 0.000022564 + 22 6 0.000004348 -0.000024156 0.000055688 + 23 1 -0.000064257 0.000029026 -0.000028379 + 24 6 0.000000967 0.000046752 -0.000032875 + 25 1 0.000016428 -0.000001378 0.000020501 + 26 1 0.000009440 0.000015446 -0.000010355 + 27 1 0.000001935 0.000004055 -0.000001032 + 28 6 0.000180349 -0.000146604 -0.000087177 + 29 6 0.000245015 0.000450025 0.000315031 + 30 6 -0.000058538 -0.000254370 -0.000163041 + 31 6 -0.000142544 0.000231435 -0.000163154 + 32 6 0.000206042 -0.000091095 0.000003151 + 33 6 -0.000047973 -0.000066361 -0.000106208 + 34 1 -0.000032026 0.000187615 0.000119756 + 35 1 0.000091661 0.000103119 0.000151207 + 36 1 0.000020022 -0.000065149 -0.000033084 + 37 1 -0.000004608 -0.000029509 -0.000002829 + 38 16 -0.000343059 -0.000528507 -0.000170881 + 39 6 -0.000040588 -0.000139570 -0.000041495 + 40 1 0.000048001 0.000040710 0.000084587 + 41 1 -0.000018969 0.000031754 0.000010659 + 42 1 0.000027301 0.000230518 0.000072597 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000528507 RMS 0.000144304 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001895323 RMS 0.000315855 + Search for a local minimum. + Step number 58 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 18 19 21 + 27 40 44 45 46 + 48 49 50 51 52 + 53 54 55 56 57 + 58 + DE= -3.50D-06 DEPred=-4.71D-06 R= 7.43D-01 + TightC=F SS= 1.41D+00 RLast= 7.66D-02 DXNew= 2.0000D-01 2.2986D-01 + Trust test= 7.43D-01 RLast= 7.66D-02 DXMaxT set to 2.00D-01 + ITU= 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 + ITU= 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 + ITU= 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00010 0.00357 0.00630 0.00916 0.01299 + Eigenvalues --- 0.01453 0.01598 0.01685 0.01760 0.01793 + Eigenvalues --- 0.01807 0.01843 0.01914 0.01981 0.02094 + Eigenvalues --- 0.02109 0.02260 0.02354 0.02372 0.02428 + Eigenvalues --- 0.02479 0.02545 0.02562 0.02671 0.02727 + Eigenvalues --- 0.02768 0.02836 0.02907 0.02909 0.02957 + Eigenvalues --- 0.03068 0.03413 0.03923 0.05069 0.05532 + Eigenvalues --- 0.05714 0.07715 0.10516 0.10696 0.10868 + Eigenvalues --- 0.11161 0.11215 0.11388 0.11598 0.11741 + Eigenvalues --- 0.12117 0.12136 0.12233 0.12338 0.12357 + Eigenvalues --- 0.12458 0.12480 0.12631 0.13715 0.14462 + Eigenvalues --- 0.14869 0.15983 0.16596 0.17158 0.17870 + Eigenvalues --- 0.18712 0.18756 0.19212 0.19302 0.19351 + Eigenvalues --- 0.19421 0.19515 0.19677 0.20298 0.20622 + Eigenvalues --- 0.21599 0.22265 0.23527 0.24604 0.25984 + Eigenvalues --- 0.28089 0.28274 0.29578 0.31524 0.32206 + Eigenvalues --- 0.32715 0.33768 0.34194 0.34715 0.35767 + Eigenvalues --- 0.36011 0.36053 0.36104 0.36139 0.36165 + Eigenvalues --- 0.36232 0.36268 0.36278 0.36322 0.36439 + Eigenvalues --- 0.36500 0.37100 0.39009 0.39673 0.40557 + Eigenvalues --- 0.42264 0.42365 0.42569 0.42844 0.43427 + Eigenvalues --- 0.47229 0.47499 0.47792 0.47820 0.48039 + Eigenvalues --- 0.48373 0.51626 0.51795 0.51853 0.54717 + Eigenvalues --- 0.57524 0.67787 0.80256 1.06585 3.05670 + Eigenvalue 1 is 9.90D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42345 -0.42247 -0.40935 -0.39930 -0.39832 + D93 D39 D76 D89 D85 + 1 -0.38520 0.03188 0.03055 -0.03007 0.02845 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 + RFO step: Lambda=-4.95325783D-05. + DidBck=T Rises=F RFO-DIIS coefs: 0.62581 -0.71186 0.34468 -0.14406 0.80076 + RFO-DIIS coefs: -0.10791 -0.24790 -0.23684 -1.07140 1.74873 + Iteration 1 RMS(Cart)= 0.08436334 RMS(Int)= 0.00143416 + Iteration 2 RMS(Cart)= 0.00274147 RMS(Int)= 0.00000436 + Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000405 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62812 -0.00009 -0.00023 0.00003 -0.00020 2.62792 + R2 2.62674 0.00002 0.00028 -0.00003 0.00025 2.62700 + R3 2.04942 -0.00000 -0.00000 -0.00001 -0.00001 2.04941 + R4 2.62485 -0.00005 0.00014 -0.00005 0.00009 2.62494 + R5 2.04981 -0.00002 -0.00003 0.00000 -0.00003 2.04979 + R6 2.63713 0.00007 -0.00017 0.00002 -0.00015 2.63698 + R7 2.04865 0.00000 -0.00007 -0.00003 -0.00009 2.04856 + R8 2.63140 0.00049 -0.00014 0.00011 -0.00002 2.63138 + R9 2.89688 0.00019 0.00013 0.00011 0.00024 2.89712 + R10 2.62501 -0.00001 -0.00060 0.00024 -0.00036 2.62465 + R11 4.06066 0.00027 -0.00241 0.00033 -0.00208 4.05858 + R12 2.04613 0.00014 0.00017 0.00003 0.00020 2.04633 + R13 4.02645 0.00052 0.00876 0.00016 0.00892 4.03537 + R14 2.37416 -0.00006 0.00020 -0.00009 0.00011 2.37427 + R15 2.34794 0.00005 -0.00012 -0.00004 -0.00016 2.34778 + R16 2.53330 0.00038 0.00129 0.00001 0.00129 2.53459 + R17 2.83436 -0.00006 -0.00075 0.00010 -0.00065 2.83371 + R18 3.41329 -0.00005 0.00037 0.00054 0.00091 3.41420 + R19 2.64424 0.00002 0.00003 -0.00003 0.00000 2.64424 + R20 2.64161 -0.00006 -0.00018 -0.00000 -0.00018 2.64143 + R21 2.62537 -0.00003 -0.00015 0.00001 -0.00014 2.62522 + R22 2.05004 0.00001 0.00002 0.00001 0.00003 2.05007 + R23 2.62937 0.00003 0.00014 0.00000 0.00014 2.62951 + R24 2.04939 0.00000 -0.00001 -0.00001 -0.00001 2.04938 + R25 2.63197 -0.00001 0.00013 0.00002 0.00015 2.63212 + R26 2.05019 0.00001 -0.00000 0.00000 -0.00000 2.05019 + R27 2.62769 0.00003 -0.00011 -0.00001 -0.00012 2.62757 + R28 2.05022 -0.00000 -0.00001 0.00001 0.00000 2.05022 + R29 2.04979 0.00000 -0.00000 0.00000 -0.00000 2.04979 + R30 2.63462 0.00003 0.00108 -0.00003 0.00105 2.63567 + R31 2.62309 -0.00004 -0.00147 0.00021 -0.00126 2.62183 + R32 2.04979 -0.00009 0.00018 -0.00008 0.00010 2.04988 + R33 2.63308 -0.00008 -0.00133 0.00004 -0.00129 2.63179 + R34 3.36521 -0.00017 0.00076 0.00035 0.00111 3.36632 + R35 2.62689 0.00009 0.00132 -0.00011 0.00121 2.62811 + R36 2.04996 0.00006 0.00017 0.00003 0.00020 2.05016 + R37 2.63491 -0.00011 -0.00115 -0.00005 -0.00120 2.63371 + R38 2.05183 -0.00003 -0.00012 0.00000 -0.00012 2.05171 + R39 2.64012 -0.00007 0.00137 -0.00003 0.00133 2.64145 + R40 2.84333 0.00006 -0.00019 -0.00004 -0.00023 2.84309 + R41 2.05247 -0.00002 -0.00002 -0.00000 -0.00003 2.05244 + R42 2.06382 0.00001 -0.00018 0.00006 -0.00012 2.06369 + R43 2.06892 0.00003 -0.00070 -0.00005 -0.00075 2.06817 + R44 2.06681 -0.00010 0.00087 0.00001 0.00088 2.06768 + A1 2.09125 0.00002 -0.00008 0.00004 -0.00004 2.09121 + A2 2.10439 -0.00004 0.00018 -0.00000 0.00018 2.10457 + A3 2.08754 0.00001 -0.00010 -0.00003 -0.00013 2.08740 + A4 2.09399 -0.00004 -0.00009 -0.00005 -0.00014 2.09385 + A5 2.09582 0.00001 -0.00001 0.00002 0.00001 2.09582 + A6 2.09332 0.00003 0.00010 0.00004 0.00013 2.09345 + A7 2.11936 0.00012 0.00026 0.00003 0.00029 2.11966 + A8 2.10818 -0.00010 -0.00007 -0.00003 -0.00010 2.10808 + A9 2.05562 -0.00002 -0.00018 -0.00000 -0.00018 2.05544 + A10 2.04596 -0.00004 -0.00032 0.00016 -0.00017 2.04580 + A11 2.08936 -0.00052 -0.00042 -0.00023 -0.00065 2.08871 + A12 2.14717 0.00055 0.00077 0.00009 0.00086 2.14803 + A13 2.13581 -0.00026 0.00047 -0.00028 0.00018 2.13598 + A14 2.11173 0.00053 0.00066 0.00000 0.00066 2.11239 + A15 2.03563 -0.00028 -0.00111 0.00028 -0.00083 2.03480 + A16 2.07906 0.00019 -0.00007 0.00013 0.00006 2.07912 + A17 2.09700 -0.00000 0.00087 -0.00009 0.00078 2.09778 + A18 2.10711 -0.00019 -0.00080 -0.00004 -0.00084 2.10627 + A19 2.04524 0.00048 -0.01413 0.00031 -0.01382 2.03142 + A20 2.00477 0.00014 0.00063 0.00014 0.00077 2.00554 + A21 2.04381 0.00007 0.00014 0.00011 0.00025 2.04406 + A22 2.23427 -0.00022 -0.00072 -0.00025 -0.00098 2.23329 + A23 2.20464 0.00190 -0.01185 0.00007 -0.01179 2.19286 + A24 2.01607 -0.00035 0.00086 -0.00028 0.00057 2.01664 + A25 2.31306 0.00057 -0.00250 0.00048 -0.00203 2.31103 + A26 1.95403 -0.00023 0.00168 -0.00020 0.00147 1.95549 + A27 2.11457 0.00004 -0.00036 0.00049 0.00013 2.11470 + A28 2.09971 -0.00009 0.00011 -0.00041 -0.00030 2.09941 + A29 2.06863 0.00005 0.00025 -0.00007 0.00018 2.06881 + A30 2.10665 -0.00002 -0.00010 0.00000 -0.00009 2.10656 + A31 2.08753 0.00001 -0.00013 0.00007 -0.00006 2.08747 + A32 2.08895 0.00001 0.00023 -0.00007 0.00015 2.08910 + A33 2.10783 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2.470438 4.287473 4.942621 0.000000 + 11 I 3.035071 5.175218 5.987824 5.231905 3.066849 + 12 C 3.855925 5.427039 4.679204 2.686251 4.723685 + 13 O 4.216725 6.065704 5.699576 3.886323 4.879265 + 14 O 4.803651 6.090953 4.852922 2.479249 5.755434 + 15 C 3.870241 5.716561 7.137895 6.892433 3.339024 + 16 C 3.939281 5.453885 7.027740 7.091385 3.328836 + 17 C 5.306758 6.599669 8.360011 8.564934 4.560555 + 18 C 6.285814 7.452514 9.084756 9.264438 5.642429 + 19 C 5.915950 7.141296 9.113455 9.434871 5.015521 + 20 C 7.573952 8.642653 10.386546 10.645688 6.854308 + 21 H 6.210448 7.356119 8.759269 8.839537 5.726530 + 22 C 7.270847 8.374950 10.411705 10.796039 6.348783 + 23 H 5.514529 6.770639 8.801258 9.147388 4.558101 + 24 C 8.008893 9.060763 10.997659 11.350840 7.162674 + 25 H 8.380515 9.385908 11.031022 11.265065 7.723667 + 26 H 7.882866 8.935537 11.067704 11.514737 6.905145 + 27 H 9.070278 10.060289 12.037317 12.430009 8.204618 + 28 C 4.575697 6.113815 6.595178 5.898439 4.728639 + 29 C 3.583795 4.859385 5.534651 5.303209 3.727369 + 30 C 3.488068 4.354119 4.529362 4.358988 3.950193 + 31 C 4.417889 5.291385 4.824208 4.074828 5.067669 + 32 C 5.256085 6.463650 6.004254 4.809249 5.848721 + 33 C 5.300008 6.795519 6.781339 5.670342 5.679061 + 34 H 5.071505 6.731247 7.458805 6.788144 5.030318 + 35 H 3.158538 3.515584 3.810250 4.214803 3.628603 + 36 H 4.798017 5.324599 4.406460 3.687667 5.569988 + 37 H 6.200449 7.809149 7.755817 6.441714 6.547539 + 38 S 3.425336 4.469299 5.911410 6.273621 3.054883 + 39 C 6.477272 7.615459 6.742527 5.186045 7.175633 + 40 H 6.628110 7.509531 6.332433 4.802273 7.423806 + 41 H 7.377179 8.500826 7.719928 6.262227 7.999649 + 42 H 6.643578 7.969044 7.040373 5.177938 7.368009 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.384910 0.000000 + 13 O 2.812082 1.256407 0.000000 + 14 O 4.579937 1.242389 2.245510 0.000000 + 15 C 2.135426 5.364015 4.885226 6.488866 0.000000 + 16 C 3.113986 5.951499 5.712657 6.980592 1.341248 + 17 C 4.469495 7.426497 7.125369 8.446384 2.404604 + 18 C 5.493040 8.184125 7.955509 9.092497 3.545566 + 19 C 5.053117 8.253526 7.839360 9.357434 2.961807 + 20 C 6.747514 9.546085 9.265313 10.464273 4.705209 + 21 H 5.498919 7.834460 7.711545 8.635224 3.813870 + 22 C 6.398401 9.609005 9.169857 10.698557 4.286594 + 23 H 4.683895 7.958928 7.494088 9.121546 2.785386 + 24 C 7.141963 10.195202 9.817126 11.204695 5.010879 + 25 H 7.580112 10.207183 9.972423 11.051004 5.613027 + 26 H 7.020360 10.312147 9.815280 11.444345 4.980249 + 27 H 8.199377 11.270558 10.873482 12.276792 6.066711 + 28 C 3.616338 4.682102 4.746083 5.278200 3.497275 + 29 C 3.592919 4.641574 4.926680 5.290965 3.447470 + 30 C 4.282006 4.336637 4.965344 4.746849 4.609353 + 31 C 4.885173 4.059950 4.827311 4.125099 5.553784 + 32 C 4.905309 4.092165 4.631170 4.090218 5.598029 + 33 C 4.298142 4.405631 4.581668 4.706715 4.665070 + 34 H 3.611422 5.309783 5.133917 6.019089 3.027180 + 35 H 4.724101 4.742014 5.476847 5.154993 5.019926 + 36 H 5.673866 4.300557 5.267469 4.115319 6.498570 + 37 H 4.755083 4.877810 4.865686 5.116691 5.102158 + 38 S 3.826714 5.758131 5.906100 6.603346 2.886512 + 39 C 6.028292 4.529561 5.120518 4.130553 6.934742 + 40 H 6.610988 4.696141 5.500210 4.090667 7.631082 + 41 H 6.793207 5.566938 6.059882 5.187491 7.478837 + 42 H 5.838219 4.101062 4.554109 3.629974 6.964648 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499534 0.000000 + 18 C 2.525503 1.399271 0.000000 + 19 C 2.513287 1.397785 2.404231 0.000000 + 20 C 3.802098 2.423333 1.389209 2.776450 0.000000 + 21 H 2.732610 2.152812 1.084849 3.389564 2.144772 + 22 C 3.796500 2.424843 2.778230 1.391475 2.404342 + 23 H 2.706060 2.146820 3.386678 1.084483 3.860890 + 24 C 4.305042 2.806040 2.412815 2.411711 1.392856 + 25 H 4.667908 3.402285 2.144173 3.861340 1.084911 + 26 H 4.658689 3.403399 3.863091 2.146411 3.390395 + 27 H 5.389702 3.890742 3.395914 3.396028 2.153352 + 28 C 3.175897 4.184973 4.249963 5.486052 5.559092 + 29 C 2.851713 4.000848 4.225220 5.271573 5.588929 + 30 C 4.087613 5.279182 5.503225 6.501389 6.841026 + 31 C 5.209125 6.411224 6.543047 7.672518 7.866635 + 32 C 5.412204 6.549379 6.585353 7.840407 7.872151 + 33 C 4.525441 5.546358 5.537956 6.832902 6.790626 + 34 H 2.766093 3.540840 3.554513 4.807000 4.801411 + 35 H 4.411307 5.571587 5.875267 6.696089 7.177933 + 36 H 6.157419 7.378415 7.525553 8.613921 8.839921 + 37 H 5.103329 5.997161 5.908520 7.242545 7.065346 + 38 S 1.806717 2.747047 3.186859 3.895008 4.502971 + 39 C 6.857499 7.981390 7.967918 9.266965 9.213669 + 40 H 7.510231 8.687849 8.709186 9.969916 9.977630 + 41 H 7.316618 8.297200 8.106824 9.623955 9.265241 + 42 H 7.094529 8.268231 8.362223 9.486187 9.616724 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863063 0.000000 + 23 H 4.285329 2.150102 0.000000 + 24 C 3.393189 1.390448 3.393935 0.000000 + 25 H 2.463128 3.389604 4.945782 2.152146 0.000000 + 26 H 4.947924 1.084930 2.471066 2.150652 4.290194 + 27 H 4.288048 2.152054 4.291384 1.084703 2.482339 + 28 C 3.544715 6.555763 5.829572 6.591531 5.943524 + 29 C 3.601647 6.418369 5.533148 6.556946 6.058139 + 30 C 4.836805 7.668107 6.682292 7.820242 7.257919 + 31 C 5.773453 8.830091 7.864892 8.920598 8.194351 + 32 C 5.767330 8.951211 8.091615 8.970189 8.138717 + 33 C 4.754110 7.885743 7.150373 7.872220 7.069087 + 34 H 2.946961 5.793963 5.229187 5.796358 5.210348 + 35 H 5.300362 7.864206 6.808699 8.079924 7.632206 + 36 H 6.754447 9.784507 8.764258 9.890376 9.152152 + 37 H 5.139146 8.217632 7.594894 8.144351 7.280395 + 38 S 2.910194 5.029561 4.163132 5.283427 5.139909 + 39 C 7.114697 10.360650 9.511679 10.341653 9.410403 + 40 H 7.851067 11.097713 10.175139 11.106197 10.181145 + 41 H 7.181752 10.621193 9.974217 10.464968 9.340358 + 42 H 7.584370 10.612214 9.656326 10.675427 9.873990 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482295 0.000000 + 28 C 7.541719 7.595356 0.000000 + 29 C 7.378557 7.592049 1.394738 0.000000 + 30 C 8.604520 8.844999 2.405591 1.392682 0.000000 + 31 C 9.788341 9.932734 2.773972 2.412256 1.390733 + 32 C 9.931100 9.959899 2.429341 2.812935 2.426275 + 33 C 8.869596 8.845994 1.387415 2.408830 2.769428 + 34 H 6.777770 6.779173 1.084751 2.154293 3.391706 + 35 H 8.751596 9.095650 3.392570 2.153325 1.084896 + 36 H 10.728211 10.899334 3.859609 3.389920 2.140836 + 37 H 9.190991 9.071129 2.137961 3.387823 3.855472 + 38 S 5.943781 6.324741 2.796036 1.781379 2.724037 + 39 C 11.341368 11.308362 3.804919 4.317282 3.811572 + 40 H 12.073351 12.085569 4.584767 4.828219 4.024043 + 41 H 11.635190 11.377507 4.154146 4.823611 4.455397 + 42 H 11.552503 11.653653 4.145917 4.805933 4.439494 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393698 0.000000 + 33 C 2.391517 1.397797 0.000000 + 34 H 3.858683 3.407396 2.145263 0.000000 + 35 H 2.145530 3.402494 3.853983 4.294098 0.000000 + 36 H 1.085720 2.148627 3.380438 4.944332 2.455834 + 37 H 3.379069 2.150880 1.086107 2.456644 4.939972 + 38 S 4.030617 4.592444 4.075469 2.960669 2.841223 + 39 C 2.529813 1.504499 2.520991 4.665761 4.673898 + 40 H 2.635722 2.156236 3.428464 5.537116 4.693262 + 41 H 3.253813 2.154452 2.837795 4.898242 5.351349 + 42 H 3.249292 2.152296 2.832678 4.888339 5.324223 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283284 0.000000 + 38 S 4.863973 4.933592 0.000000 + 39 C 2.738294 2.719189 6.096904 0.000000 + 40 H 2.386326 3.778427 6.566825 1.092060 0.000000 + 41 H 3.502400 2.772377 6.572646 1.094431 1.770714 + 42 H 3.496383 2.769922 6.568823 1.094172 1.769424 + 41 42 + 41 H 0.000000 + 42 H 1.762939 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.805158 -1.384683 2.991086 + 2 6 0 -3.127338 -0.971403 2.869013 + 3 6 0 -3.670300 -0.745385 1.610605 + 4 6 0 -2.914988 -0.918236 0.450069 + 5 6 0 -1.584211 -1.296935 0.606861 + 6 6 0 -1.024279 -1.548630 1.852729 + 7 1 0 -1.375326 -1.577678 3.967888 + 8 1 0 -3.738540 -0.835694 3.754783 + 9 1 0 -4.702172 -0.432181 1.499655 + 10 1 0 0.007973 -1.863663 1.941128 + 11 53 0 -0.286212 -1.509573 -1.090973 + 12 6 0 -3.577585 -0.737912 -0.920630 + 13 8 0 -2.977958 -1.292515 -1.875315 + 14 8 0 -4.640136 -0.095043 -0.955781 + 15 6 0 1.775204 -1.051814 -0.773071 + 16 6 0 2.253358 -0.192650 0.139153 + 17 6 0 3.737639 0.019018 0.112530 + 18 6 0 4.284872 1.306174 0.071028 + 19 6 0 4.605796 -1.076385 0.098394 + 20 6 0 5.659683 1.490146 -0.006095 + 21 1 0 3.627339 2.168869 0.088557 + 22 6 0 5.983222 -0.892082 0.028153 + 23 1 0 4.194171 -2.078353 0.150614 + 24 6 0 6.515380 0.391327 -0.026757 + 25 1 0 6.064722 2.495624 -0.050715 + 26 1 0 6.640717 -1.755073 0.023855 + 27 1 0 7.589025 0.536621 -0.079280 + 28 6 0 0.173017 2.055984 -0.698788 + 29 6 0 0.108095 1.622252 0.625204 + 30 6 0 -1.026171 1.907432 1.381296 + 31 6 0 -2.082780 2.613478 0.816304 + 32 6 0 -2.043087 3.033577 -0.511979 + 33 6 0 -0.896459 2.741815 -1.256262 + 34 1 0 1.049230 1.839320 -1.300446 + 35 1 0 -1.100324 1.560071 2.406402 + 36 1 0 -2.963071 2.818622 1.417794 + 37 1 0 -0.838663 3.057559 -2.293852 + 38 16 0 1.452928 0.779772 1.434503 + 39 6 0 -3.195197 3.770177 -1.139336 + 40 1 0 -4.010398 3.912077 -0.426660 + 41 1 0 -2.881712 4.754939 -1.499544 + 42 1 0 -3.588110 3.218843 -1.998907 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2626161 0.1130804 0.1019212 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3364.1855465021 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3364.1485047619 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3364.1431143591 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.11D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.63D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999157 -0.040957 -0.002204 0.001724 Ang= -4.71 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38642763. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 1730. + Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1803 1730. + Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1739. + Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3552 1054. + Error on total polarization charges = 0.06449 + SCF Done: E(RwB97XD) = -8316.25178719 A.U. after 17 cycles + NFock= 17 Conv=0.24D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.38 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000024597 0.000018755 -0.000008093 + 2 6 0.000011302 -0.000065178 0.000002798 + 3 6 0.000010578 0.000086284 -0.000017869 + 4 6 -0.000088134 -0.000058186 -0.000025401 + 5 6 -0.000009764 0.000007552 0.000094497 + 6 6 -0.000043848 -0.000110375 -0.000091281 + 7 1 -0.000013546 -0.000000212 0.000001446 + 8 1 0.000002298 0.000019193 0.000000598 + 9 1 -0.000013173 0.000004481 -0.000007880 + 10 1 0.000018299 0.000016860 0.000063463 + 11 53 0.000001175 0.000016804 -0.000009955 + 12 6 -0.000025548 -0.000069673 0.000006623 + 13 8 0.000011805 0.000048840 0.000079128 + 14 8 -0.000081692 -0.000063773 -0.000134756 + 15 6 0.000005785 0.000004649 -0.000008962 + 16 6 0.000057267 0.000115512 -0.000017543 + 17 6 0.000014069 -0.000028485 -0.000008299 + 18 6 0.000006131 0.000018655 -0.000005972 + 19 6 -0.000018623 -0.000001979 0.000001651 + 20 6 0.000000122 -0.000007447 0.000019869 + 21 1 -0.000003125 -0.000003464 0.000027862 + 22 6 0.000011264 -0.000010881 0.000008566 + 23 1 -0.000006934 -0.000001764 0.000001647 + 24 6 -0.000008843 0.000019736 -0.000000227 + 25 1 0.000001390 0.000007221 0.000003474 + 26 1 -0.000002431 0.000009515 -0.000010190 + 27 1 0.000000104 0.000003833 0.000004606 + 28 6 0.000019337 -0.000090780 -0.000112691 + 29 6 0.000025020 0.000071732 0.000123609 + 30 6 0.000050459 -0.000001878 -0.000017325 + 31 6 0.000002846 0.000031162 -0.000004068 + 32 6 0.000075765 -0.000034239 0.000116855 + 33 6 0.000006556 -0.000030870 -0.000073033 + 34 1 -0.000023752 0.000039945 0.000004479 + 35 1 0.000007086 0.000007123 0.000024358 + 36 1 0.000015586 -0.000005975 -0.000000644 + 37 1 0.000005261 0.000001727 -0.000005810 + 38 16 -0.000033451 -0.000045305 0.000007609 + 39 6 -0.000010921 0.000019958 -0.000021350 + 40 1 0.000016556 -0.000007191 0.000013890 + 41 1 -0.000014261 -0.000010431 -0.000019227 + 42 1 -0.000002611 0.000078548 -0.000006452 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000134756 RMS 0.000041302 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001557895 RMS 0.000173503 + Search for a local minimum. + Step number 59 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 18 19 20 + 21 22 23 25 26 + 27 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 50 51 52 + 53 54 55 56 57 + 58 59 + DE= 3.94D-05 DEPred=-4.42D-05 R=-8.92D-01 + Trust test=-8.92D-01 RLast= 3.91D-01 DXMaxT set to 1.00D-01 + ITU= -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 + ITU= -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 + ITU= 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00000 0.00144 0.00334 0.00815 0.01124 + Eigenvalues --- 0.01262 0.01511 0.01628 0.01701 0.01753 + Eigenvalues --- 0.01760 0.01788 0.01859 0.02074 0.02105 + Eigenvalues --- 0.02201 0.02240 0.02355 0.02408 0.02418 + Eigenvalues --- 0.02475 0.02552 0.02609 0.02660 0.02711 + Eigenvalues --- 0.02772 0.02818 0.02875 0.02912 0.02953 + Eigenvalues --- 0.03027 0.03244 0.04044 0.05126 0.05373 + Eigenvalues --- 0.05583 0.07502 0.10518 0.10696 0.10840 + Eigenvalues --- 0.11159 0.11209 0.11364 0.11598 0.11733 + Eigenvalues --- 0.12087 0.12110 0.12233 0.12301 0.12357 + Eigenvalues --- 0.12473 0.12579 0.12606 0.13561 0.13847 + Eigenvalues --- 0.14568 0.15132 0.16261 0.16769 0.17441 + Eigenvalues --- 0.18754 0.18825 0.19251 0.19301 0.19356 + Eigenvalues --- 0.19495 0.19630 0.19639 0.20400 0.20740 + Eigenvalues --- 0.21890 0.22608 0.23908 0.24568 0.26076 + Eigenvalues --- 0.27403 0.28395 0.29019 0.31241 0.31578 + Eigenvalues --- 0.32792 0.33510 0.34127 0.34690 0.35737 + Eigenvalues --- 0.36025 0.36072 0.36107 0.36117 0.36161 + Eigenvalues --- 0.36226 0.36258 0.36272 0.36321 0.36423 + Eigenvalues --- 0.36498 0.36963 0.38998 0.39654 0.40416 + Eigenvalues --- 0.42281 0.42326 0.42539 0.42952 0.43531 + Eigenvalues --- 0.47294 0.47653 0.47790 0.47874 0.48024 + Eigenvalues --- 0.48368 0.51702 0.51846 0.52312 0.55073 + Eigenvalues --- 0.57823 0.69361 0.80953 0.98357 2.48618 + Eigenvalue 1 is 4.20D-06 Eigenvector: + D91 D90 D94 D93 D92 + 1 -0.40894 -0.40701 -0.40653 -0.40460 -0.39808 + D95 D39 D38 D29 D30 + 1 -0.39567 0.06690 0.05922 0.04150 0.03751 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 + RFO step: Lambda=-2.00594526D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 4 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.26990 0.69886 0.03124 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.04694386 RMS(Int)= 0.00213489 + Iteration 2 RMS(Cart)= 0.00224798 RMS(Int)= 0.00000581 + Iteration 3 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000131 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62792 0.00002 0.00015 -0.00005 0.00009 2.62801 + R2 2.62700 0.00000 -0.00018 -0.00003 -0.00021 2.62678 + R3 2.04941 -0.00000 0.00001 -0.00002 -0.00001 2.04940 + R4 2.62494 0.00003 -0.00006 0.00008 0.00002 2.62496 + R5 2.04979 -0.00001 0.00002 -0.00006 -0.00004 2.04975 + R6 2.63698 -0.00005 0.00011 -0.00008 0.00002 2.63700 + R7 2.04856 0.00001 0.00007 0.00008 0.00015 2.04870 + R8 2.63138 0.00013 0.00002 0.00020 0.00022 2.63160 + R9 2.89712 0.00005 -0.00018 -0.00019 -0.00036 2.89676 + R10 2.62465 0.00001 0.00026 0.00015 0.00041 2.62507 + R11 4.05858 0.00014 0.00156 0.00165 0.00322 4.06180 + R12 2.04633 0.00001 -0.00015 -0.00019 -0.00034 2.04598 + R13 4.03537 0.00023 -0.00642 0.00495 -0.00147 4.03390 + R14 2.37427 -0.00007 -0.00008 -0.00006 -0.00015 2.37412 + R15 2.34778 0.00002 0.00011 -0.00027 -0.00016 2.34762 + R16 2.53459 0.00015 -0.00094 0.00016 -0.00078 2.53381 + R17 2.83371 -0.00001 0.00047 -0.00003 0.00044 2.83415 + R18 3.41420 -0.00002 -0.00066 -0.00012 -0.00079 3.41342 + R19 2.64424 0.00002 -0.00000 0.00003 0.00003 2.64427 + R20 2.64143 -0.00002 0.00013 -0.00002 0.00012 2.64155 + R21 2.62522 -0.00001 0.00010 -0.00000 0.00010 2.62533 + R22 2.05007 0.00001 -0.00002 -0.00003 -0.00005 2.05002 + R23 2.62951 0.00002 -0.00010 -0.00008 -0.00018 2.62933 + R24 2.04938 0.00000 0.00001 -0.00002 -0.00001 2.04937 + R25 2.63212 -0.00001 -0.00011 -0.00015 -0.00026 2.63186 + R26 2.05019 0.00001 0.00000 -0.00001 -0.00001 2.05018 + R27 2.62757 0.00002 0.00009 0.00010 0.00019 2.62775 + R28 2.05022 -0.00000 -0.00000 -0.00004 -0.00004 2.05018 + R29 2.04979 0.00000 0.00000 -0.00001 -0.00001 2.04978 + R30 2.63567 0.00004 -0.00076 0.00098 0.00022 2.63589 + R31 2.62183 -0.00005 0.00091 -0.00091 0.00000 2.62184 + R32 2.04988 -0.00002 -0.00007 -0.00004 -0.00011 2.04977 + R33 2.63179 -0.00007 0.00093 -0.00119 -0.00026 2.63152 + R34 3.36632 -0.00011 -0.00080 -0.00049 -0.00129 3.36503 + R35 2.62811 -0.00000 -0.00088 0.00082 -0.00006 2.62805 + R36 2.05016 0.00001 -0.00014 0.00024 0.00011 2.05026 + R37 2.63371 0.00001 0.00087 -0.00065 0.00022 2.63393 + R38 2.05171 -0.00001 0.00009 -0.00015 -0.00007 2.05164 + R39 2.64145 0.00001 -0.00096 0.00109 0.00012 2.64158 + R40 2.84309 0.00006 0.00018 0.00010 0.00028 2.84337 + R41 2.05244 0.00000 0.00002 0.00003 0.00005 2.05250 + R42 2.06369 0.00000 0.00009 -0.00019 -0.00010 2.06359 + R43 2.06817 -0.00001 0.00053 0.00028 0.00082 2.06899 + R44 2.06768 -0.00001 -0.00064 -0.00024 -0.00088 2.06681 + A1 2.09121 0.00003 0.00003 0.00022 0.00025 2.09146 + A2 2.10457 -0.00002 -0.00013 -0.00005 -0.00018 2.10438 + A3 2.08740 -0.00000 0.00009 -0.00016 -0.00007 2.08734 + A4 2.09385 0.00002 0.00010 -0.00022 -0.00012 2.09373 + A5 2.09582 -0.00000 -0.00000 0.00022 0.00022 2.09604 + A6 2.09345 -0.00001 -0.00010 0.00001 -0.00009 2.09336 + A7 2.11966 -0.00002 -0.00021 0.00005 -0.00016 2.11949 + A8 2.10808 0.00002 0.00008 0.00036 0.00044 2.10852 + A9 2.05544 0.00001 0.00013 -0.00041 -0.00029 2.05515 + A10 2.04580 0.00001 0.00012 0.00020 0.00032 2.04612 + A11 2.08871 0.00004 0.00048 -0.00027 0.00021 2.08892 + A12 2.14803 -0.00006 -0.00063 0.00021 -0.00042 2.14761 + A13 2.13598 -0.00001 -0.00013 -0.00036 -0.00049 2.13549 + A14 2.11239 -0.00013 -0.00048 -0.00043 -0.00091 2.11148 + A15 2.03480 0.00013 0.00061 0.00080 0.00140 2.03620 + A16 2.07912 -0.00003 -0.00004 0.00006 0.00002 2.07914 + A17 2.09778 -0.00004 -0.00059 -0.00056 -0.00114 2.09664 + A18 2.10627 0.00006 0.00063 0.00049 0.00112 2.10739 + A19 2.03142 0.00117 0.00995 -0.00563 0.00432 2.03574 + A20 2.00554 -0.00012 -0.00055 0.00045 -0.00010 2.00544 + A21 2.04406 0.00020 -0.00018 0.00012 -0.00006 2.04400 + A22 2.23329 -0.00008 0.00070 -0.00054 0.00017 2.23345 + A23 2.19286 0.00156 0.00852 -0.00294 0.00558 2.19844 + A24 2.01664 -0.00036 -0.00043 0.00016 -0.00027 2.01637 + A25 2.31103 0.00075 0.00148 0.00101 0.00248 2.31351 + A26 1.95549 -0.00040 -0.00106 -0.00117 -0.00222 1.95327 + A27 2.11470 -0.00004 -0.00010 0.00020 0.00010 2.11480 + A28 2.09941 0.00003 0.00022 -0.00035 -0.00013 2.09928 + A29 2.06881 0.00001 -0.00013 0.00017 0.00004 2.06885 + A30 2.10656 0.00000 0.00007 -0.00010 -0.00004 2.10652 + A31 2.08747 -0.00000 0.00005 0.00020 0.00025 2.08772 + A32 2.08910 -0.00000 -0.00011 -0.00009 -0.00021 2.08890 + A33 2.10777 -0.00002 0.00004 -0.00014 -0.00009 2.10767 + A34 2.08038 0.00000 0.00015 -0.00014 0.00000 2.08038 + A35 2.09501 0.00002 -0.00019 0.00028 0.00010 2.09510 + A36 2.09940 -0.00001 0.00003 -0.00001 0.00002 2.09942 + A37 2.08804 0.00000 -0.00011 -0.00002 -0.00013 2.08791 + A38 2.09574 0.00000 0.00008 0.00003 0.00011 2.09585 + A39 2.09799 0.00000 0.00007 0.00000 0.00007 2.09806 + A40 2.08834 0.00000 -0.00010 0.00005 -0.00005 2.08829 + A41 2.09683 -0.00000 0.00003 -0.00005 -0.00002 2.09680 + A42 2.08570 0.00001 -0.00008 0.00008 0.00000 2.08571 + A43 2.09801 -0.00001 0.00005 -0.00005 -0.00001 2.09801 + A44 2.09945 -0.00000 0.00003 -0.00003 0.00000 2.09945 + A45 2.09355 -0.00002 -0.00013 -0.00001 -0.00014 2.09341 + A46 2.09671 0.00005 0.00041 0.00023 0.00064 2.09735 + A47 2.09269 -0.00003 -0.00027 -0.00020 -0.00046 2.09222 + A48 2.08242 0.00006 -0.00027 0.00070 0.00043 2.08285 + A49 2.14504 -0.00012 0.00372 -0.00311 0.00061 2.14565 + A50 2.05449 0.00006 -0.00360 0.00253 -0.00107 2.05343 + A51 2.09691 -0.00004 0.00021 -0.00070 -0.00049 2.09642 + A52 2.09796 0.00002 0.00004 0.00017 0.00021 2.09817 + A53 2.08804 0.00002 -0.00025 0.00045 0.00020 2.08824 + A54 2.11598 0.00000 0.00020 0.00031 0.00050 2.11649 + A55 2.07928 -0.00001 0.00005 -0.00053 -0.00048 2.07880 + A56 2.08764 0.00001 -0.00022 0.00019 -0.00003 2.08760 + A57 2.05773 0.00003 -0.00050 0.00022 -0.00028 2.05745 + A58 2.12138 0.00003 0.00014 0.00046 0.00059 2.12197 + A59 2.10405 -0.00005 0.00038 -0.00067 -0.00029 2.10376 + A60 2.11947 -0.00003 0.00053 -0.00049 0.00004 2.11951 + A61 2.07893 0.00001 -0.00058 0.00037 -0.00021 2.07871 + A62 2.08479 0.00002 0.00006 0.00012 0.00018 2.08496 + A63 1.83722 0.00010 0.00427 -0.00183 0.00244 1.83966 + A64 1.94242 -0.00004 -0.00015 -0.00101 -0.00115 1.94127 + A65 1.93738 0.00000 -0.00089 0.00112 0.00023 1.93761 + A66 1.93464 0.00008 0.00086 -0.00065 0.00022 1.93486 + A67 1.88777 0.00000 -0.00183 -0.00027 -0.00210 1.88567 + A68 1.88608 0.00001 0.00109 -0.00032 0.00077 1.88686 + A69 1.87307 -0.00006 0.00094 0.00117 0.00210 1.87517 + D1 0.01879 0.00001 0.00167 -0.00020 0.00147 0.02026 + D2 -3.13444 -0.00000 0.00187 0.00064 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-0.05407 -0.16548 -0.16344 + D91 2.10566 -0.00002 -0.11443 -0.05433 -0.16876 1.93690 + D92 -2.09760 -0.00004 -0.11327 -0.05257 -0.16583 -2.26343 + D93 3.13616 0.00002 -0.10720 -0.05302 -0.16022 2.97594 + D94 -1.04340 -0.00000 -0.11023 -0.05328 -0.16350 -1.20691 + D95 1.03652 -0.00002 -0.10907 -0.05151 -0.16058 0.87595 + Item Value Threshold Converged? + Maximum Force 0.001558 0.000450 NO + RMS Force 0.000174 0.000300 YES + Maximum Displacement 0.316065 0.001800 NO + RMS Displacement 0.046907 0.001200 NO + Predicted change in Energy=-1.559072D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.392519 -2.904545 2.193823 + 2 6 0 -2.746028 -2.604371 2.302940 + 3 6 0 -3.396968 -1.948484 1.265827 + 4 6 0 -2.721220 -1.573791 0.103836 + 5 6 0 -1.358089 -1.851800 0.041594 + 6 6 0 -0.689642 -2.525217 1.056165 + 7 1 0 -0.877877 -3.429362 2.991219 + 8 1 0 -3.296562 -2.890417 3.192671 + 9 1 0 -4.453927 -1.716599 1.332165 + 10 1 0 0.366006 -2.749544 0.969576 + 11 53 0 -0.180312 -1.240255 -1.649211 + 12 6 0 -3.496172 -0.927653 -1.050171 + 13 8 0 -2.933198 -0.999232 -2.171020 + 14 8 0 -4.600209 -0.426191 -0.780059 + 15 6 0 1.859782 -0.743110 -1.265045 + 16 6 0 2.353535 -0.283974 -0.106063 + 17 6 0 3.811559 0.067175 -0.118543 + 18 6 0 4.262907 1.303178 0.357461 + 19 6 0 4.748447 -0.831031 -0.637622 + 20 6 0 5.609523 1.638782 0.293864 + 21 1 0 3.551985 2.010283 0.771508 + 22 6 0 6.097942 -0.497252 -0.695844 + 23 1 0 4.413115 -1.800003 -0.990807 + 24 6 0 6.533455 0.739420 -0.232603 + 25 1 0 5.938689 2.606942 0.656271 + 26 1 0 6.810218 -1.209897 -1.098125 + 27 1 0 7.585546 0.999954 -0.274992 + 28 6 0 0.022891 1.855591 0.155822 + 29 6 0 0.128085 0.935462 1.198851 + 30 6 0 -0.938371 0.778571 2.080459 + 31 6 0 -2.094376 1.534595 1.918799 + 32 6 0 -2.222759 2.444980 0.871211 + 33 6 0 -1.144063 2.588316 -0.006223 + 34 1 0 0.843772 1.985734 -0.541154 + 35 1 0 -0.882665 0.047544 2.880220 + 36 1 0 -2.919452 1.392257 2.609957 + 37 1 0 -1.218099 3.287577 -0.834015 + 38 16 0 1.606782 -0.005013 1.514821 + 39 6 0 -3.477916 3.251930 0.677903 + 40 1 0 -4.276220 2.905447 1.337552 + 41 1 0 -3.299888 4.311480 0.888573 + 42 1 0 -3.833350 3.178081 -0.353798 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390683 0.000000 + 3 C 2.406875 1.389069 0.000000 + 4 C 2.811477 2.428738 1.395441 0.000000 + 5 C 2.396153 2.757974 2.380152 1.392584 0.000000 + 6 C 1.390033 2.406125 2.776004 2.437100 1.389125 + 7 H 1.084495 2.155071 3.393493 3.895901 3.379289 + 8 H 2.150180 1.084680 2.147102 3.406674 3.842615 + 9 H 3.394980 2.155797 1.084128 2.128722 3.356793 + 10 H 2.148305 3.388760 3.858683 3.415094 2.153973 + 11 I 4.359842 4.905427 4.398399 3.104937 2.149411 + 12 C 4.342460 3.823277 2.532940 1.532898 2.572430 + 13 O 5.005573 4.756871 3.595564 2.355848 2.846664 + 14 O 5.027473 4.205631 2.819719 2.372520 3.635769 + 15 C 5.216611 6.116233 5.957488 4.852777 3.645709 + 16 C 5.117596 6.098614 6.141740 5.240308 4.031878 + 17 C 6.423440 7.483495 7.611979 6.739394 5.516645 + 18 C 7.284298 8.257058 8.370909 7.557732 6.453624 + 19 C 7.073047 8.243713 8.439171 7.543035 6.228410 + 20 C 8.560389 9.584152 9.743207 8.930735 7.797142 + 21 H 7.115239 7.956462 8.012748 7.255651 6.289458 + 22 C 8.381661 9.573321 9.803446 8.920541 7.613870 + 23 H 6.713216 7.921434 8.130920 7.221368 5.863049 + 24 C 9.054672 10.184240 10.396318 9.545321 8.310601 + 25 H 9.299847 10.261268 10.405669 9.632120 8.573283 + 26 H 8.999646 10.238830 10.503353 9.613815 8.272378 + 27 H 10.096822 11.241812 11.475323 10.630010 9.392622 + 28 C 5.368028 5.671710 5.234361 4.392437 3.957891 + 29 C 4.248277 4.691477 4.554957 3.951449 3.364043 + 30 C 3.712740 3.842059 3.761004 3.552351 3.354398 + 31 C 4.502689 4.207524 3.775574 3.653640 3.941280 + 32 C 5.572792 5.274429 4.564758 4.121631 4.460744 + 33 C 5.922284 5.904449 5.222667 4.452266 4.445528 + 34 H 6.032903 6.484181 6.060292 5.078917 4.462562 + 35 H 3.073421 3.292116 3.593342 3.703690 3.448381 + 36 H 4.578995 4.012153 3.632528 3.888107 4.422471 + 37 H 6.894968 6.847634 6.047573 5.174150 5.215312 + 38 S 4.226598 5.130765 5.373695 4.814930 3.790974 + 39 C 6.674509 6.121492 5.234168 4.918305 5.562968 + 40 H 6.542549 5.799272 4.933445 4.899353 5.729433 + 41 H 7.577120 7.080692 6.272073 5.965491 6.517206 + 42 H 7.031811 6.455794 5.394004 4.901688 5.619871 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144142 0.000000 + 8 H 3.390289 2.486178 0.000000 + 9 H 3.860036 4.298157 2.485725 0.000000 + 10 H 1.082687 2.469096 4.286770 4.942691 0.000000 + 11 I 3.038027 5.178067 5.989814 5.232522 3.071557 + 12 C 3.855577 5.426495 4.679102 2.686122 4.723884 + 13 O 4.216266 6.064535 5.698929 3.885812 4.879721 + 14 O 4.803141 6.090758 4.853297 2.479524 5.755213 + 15 C 3.881170 5.729442 7.146331 6.896093 3.354203 + 16 C 3.954096 5.470708 7.042641 7.103693 3.344594 + 17 C 5.325528 6.624742 8.380744 8.579316 4.581457 + 18 C 6.298614 7.467347 9.097814 9.276437 5.655535 + 19 C 5.942389 7.181596 9.145183 9.452405 5.046738 + 20 C 7.589431 8.663034 10.403609 10.658784 6.870842 + 21 H 6.216364 7.358024 8.762504 8.848650 5.731112 + 22 C 7.297498 8.417467 10.445310 10.813952 6.379776 + 23 H 5.545643 6.819527 8.839096 9.166656 4.596067 + 24 C 8.030685 9.093933 11.024403 11.366754 7.187179 + 25 H 8.392481 9.399708 11.042832 11.276360 7.735948 + 26 H 7.913212 8.986409 11.107748 11.534470 6.940732 + 27 H 9.092719 10.095370 12.065652 12.446346 8.229790 + 28 C 4.528774 6.064782 6.539557 5.846898 4.689050 + 29 C 3.558839 4.824544 5.508255 5.295850 3.699789 + 30 C 3.467860 4.305791 4.501061 4.375494 3.922123 + 31 C 4.381722 5.222147 4.759069 4.059788 5.030741 + 32 C 5.204566 6.388351 5.916814 4.744399 5.804693 + 33 C 5.242459 6.728146 6.699454 5.592743 5.632516 + 34 H 5.025084 6.690665 7.406799 6.729205 4.993338 + 35 H 3.159672 3.478680 3.815250 4.273474 3.610185 + 36 H 4.767906 5.249895 4.338556 3.694909 5.535304 + 37 H 6.135195 7.737275 7.661711 6.340716 6.496857 + 38 S 3.440255 4.481009 5.931570 6.300403 3.060926 + 39 C 6.425962 7.533346 6.639682 5.105579 7.132917 + 40 H 6.514203 7.376528 6.163866 4.625464 7.325612 + 41 H 7.319966 8.379015 7.561495 6.153562 7.956343 + 42 H 6.663220 7.973848 7.049273 5.213969 7.383945 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.384006 0.000000 + 13 O 2.812251 1.256331 0.000000 + 14 O 4.577512 1.242305 2.245457 0.000000 + 15 C 2.134647 5.363438 4.884572 6.485918 0.000000 + 16 C 3.117075 5.960263 5.720593 6.987779 1.340835 + 17 C 4.470722 7.433744 7.130332 8.452151 2.404260 + 18 C 5.498907 8.195203 7.967323 9.101620 3.548920 + 19 C 5.048113 8.255500 7.835003 9.358501 2.957326 + 20 C 6.751784 9.555454 9.274311 10.471679 4.707884 + 21 H 5.509620 7.850255 7.731316 8.648817 3.819983 + 22 C 6.393546 9.610298 9.164585 10.698718 4.283274 + 23 H 4.674012 7.957471 7.483479 9.119857 2.777002 + 24 C 7.141468 10.200048 9.818243 11.207892 5.010694 + 25 H 7.586721 10.218704 9.985411 11.060348 5.617098 + 26 H 7.012283 10.310365 9.804572 11.441730 4.975195 + 27 H 8.198510 11.274797 10.873621 12.279316 6.066536 + 28 C 3.589386 4.645930 4.722570 5.239795 3.485151 + 29 C 3.597264 4.654518 4.946769 5.303484 3.447777 + 30 C 4.308219 4.387982 5.021453 4.800320 4.619261 + 31 C 4.908577 4.103959 4.883699 4.172255 5.564187 + 32 C 4.909692 4.085088 4.649999 4.077080 5.603093 + 33 C 4.276234 4.357096 4.556079 4.650916 4.658982 + 34 H 3.561396 5.251861 5.082518 5.959143 3.000481 + 35 H 4.761037 4.819689 5.551166 5.238530 5.032830 + 36 H 5.707321 4.371627 5.345760 4.198084 6.512796 + 37 H 4.716228 4.796301 4.806857 5.023310 5.089752 + 38 S 3.838050 5.785377 5.931721 6.631033 2.887292 + 39 C 6.038988 4.522774 5.146403 4.112635 6.944524 + 40 H 6.548593 4.582833 5.418516 3.960942 7.598422 + 41 H 6.855207 5.589792 6.139971 5.188516 7.537184 + 42 H 5.877454 4.177999 4.643545 3.709521 6.972651 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499765 0.000000 + 18 C 2.525788 1.399285 0.000000 + 19 C 2.513449 1.397847 2.404326 0.000000 + 20 C 3.802419 2.423366 1.389262 2.776525 0.000000 + 21 H 2.733135 2.152960 1.084823 3.389724 2.144672 + 22 C 3.796566 2.424748 2.778193 1.391379 2.404312 + 23 H 2.706102 2.146874 3.386757 1.084479 3.860960 + 24 C 4.305239 2.806001 2.412756 2.411765 1.392721 + 25 H 4.668177 3.402269 2.144139 3.861410 1.084907 + 26 H 4.658706 3.403299 3.863039 2.146276 3.390320 + 27 H 5.389893 3.890698 3.395861 3.396048 2.153222 + 28 C 3.174621 4.198537 4.280602 5.493484 5.592541 + 29 C 2.853498 4.007172 4.235552 5.276445 5.599984 + 30 C 4.092252 5.282379 5.504292 6.505281 6.841550 + 31 C 5.214516 6.417488 6.550296 7.678261 7.874093 + 32 C 5.417077 6.560988 6.605416 7.848983 7.894804 + 33 C 4.526942 5.561201 5.569485 6.841949 6.826609 + 34 H 2.760482 3.559105 3.600538 4.815595 4.850774 + 35 H 4.415969 5.570342 5.866672 6.697502 7.167272 + 36 H 6.163676 7.382889 7.527811 8.618958 8.841293 + 37 H 5.103181 6.015010 5.949696 7.252666 7.113864 + 38 S 1.806301 2.744837 3.178969 3.896841 4.496080 + 39 C 6.864623 7.994588 7.988784 9.277620 9.237494 + 40 H 7.497339 8.694146 8.743257 9.965300 10.021060 + 41 H 7.353141 8.342726 8.156459 9.672144 9.320654 + 42 H 7.093993 8.256979 8.340895 9.476326 9.589408 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862998 0.000000 + 23 H 4.285508 2.150071 0.000000 + 24 C 3.393007 1.390547 3.394021 0.000000 + 25 H 2.462851 3.389631 4.945847 2.152088 0.000000 + 26 H 4.947844 1.084909 2.471000 2.150711 4.290189 + 27 H 4.287837 2.152141 4.291441 1.084698 2.482297 + 28 C 3.585736 6.570194 5.826851 6.616960 5.984283 + 29 C 3.613994 6.425086 5.535238 6.566298 6.070532 + 30 C 4.836710 7.671068 6.687311 7.821763 7.257079 + 31 C 5.781345 8.836223 7.869739 8.927503 8.202075 + 32 C 5.791940 8.963619 8.094555 8.988806 8.165884 + 33 C 4.794982 7.902085 7.149054 7.900250 7.113692 + 34 H 3.009668 5.813386 5.222471 5.832752 5.270475 + 35 H 5.288207 7.862183 6.814952 8.072621 7.617568 + 36 H 6.755837 9.788358 8.770551 9.892613 9.151994 + 37 H 5.192580 8.238233 7.590694 8.181772 7.341923 + 38 S 2.897886 5.029896 4.168413 5.280131 5.130773 + 39 C 7.139325 10.374999 9.517090 10.361916 9.438693 + 40 H 7.899527 11.105688 10.152196 11.135805 10.241954 + 41 H 7.228926 10.674900 10.018618 10.521943 9.397378 + 42 H 7.561298 10.595076 9.653563 10.650465 9.840690 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482363 0.000000 + 28 C 7.552311 7.623088 0.000000 + 29 C 7.384413 7.601980 1.394852 0.000000 + 30 C 8.608021 8.846147 2.405873 1.392543 0.000000 + 31 C 9.794174 9.939792 2.773797 2.411767 1.390703 + 32 C 9.941382 9.980217 2.429425 2.812910 2.426696 + 33 C 8.881962 8.877004 1.387417 2.408835 2.769788 + 34 H 6.791225 6.818660 1.084693 2.154738 3.392069 + 35 H 8.751504 9.086972 3.392847 2.153373 1.084952 + 36 H 10.732545 10.901000 3.859383 3.389301 2.140481 + 37 H 9.206025 9.113172 2.137853 3.387801 3.855842 + 38 S 5.946004 6.321314 2.795968 1.780695 2.722454 + 39 C 11.353760 11.330472 3.804995 4.317483 3.812343 + 40 H 12.073843 12.121580 4.580507 4.826799 4.027003 + 41 H 11.689602 11.437340 4.196329 4.821283 4.413480 + 42 H 11.536633 11.625043 4.108441 4.809680 4.479303 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393816 0.000000 + 33 C 2.391470 1.397863 0.000000 + 34 H 3.858447 3.407242 2.144934 0.000000 + 35 H 2.145669 3.402891 3.854271 4.294528 0.000000 + 36 H 1.085683 2.148683 3.380378 4.944043 2.455564 + 37 H 3.379169 2.151071 1.086134 2.455988 4.940230 + 38 S 4.028916 4.591523 4.075055 2.961806 2.839793 + 39 C 2.530463 1.504645 2.520969 4.665442 4.674785 + 40 H 2.641501 2.155506 3.422969 5.530799 4.697196 + 41 H 3.197767 2.155071 2.901299 4.962170 5.290631 + 42 H 3.299965 2.152228 2.775049 4.830348 5.381977 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283430 0.000000 + 38 S 4.861942 4.933369 0.000000 + 39 C 2.739178 2.719180 6.096086 0.000000 + 40 H 2.397828 3.770123 6.565967 1.092006 0.000000 + 41 H 3.410243 2.889555 6.565037 1.094862 1.769671 + 42 H 3.578857 2.661228 6.574105 1.093706 1.769499 + 41 42 + 41 H 0.000000 + 42 H 1.764274 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.833087 -1.232949 3.031312 + 2 6 0 -3.154068 -0.826697 2.876501 + 3 6 0 -3.685475 -0.665006 1.603325 + 4 6 0 -2.919912 -0.897959 0.460127 + 5 6 0 -1.589477 -1.264045 0.647778 + 6 6 0 -1.041296 -1.452642 1.910155 + 7 1 0 -1.412463 -1.376498 4.020553 + 8 1 0 -3.773086 -0.645368 3.748549 + 9 1 0 -4.716356 -0.358487 1.466714 + 10 1 0 -0.009979 -1.761437 2.025235 + 11 53 0 -0.275648 -1.556816 -1.027963 + 12 6 0 -3.569809 -0.789236 -0.923921 + 13 8 0 -2.962402 -1.393839 -1.842549 + 14 8 0 -4.630857 -0.147874 -1.002369 + 15 6 0 1.782267 -1.076653 -0.726057 + 16 6 0 2.261538 -0.179723 0.147816 + 17 6 0 3.745955 0.030807 0.109362 + 18 6 0 4.293236 1.315921 0.025913 + 19 6 0 4.613910 -1.064787 0.126840 + 20 6 0 5.667894 1.497029 -0.061057 + 21 1 0 3.636154 2.179079 0.019321 + 22 6 0 5.990986 -0.883081 0.045728 + 23 1 0 4.202279 -2.064512 0.211714 + 24 6 0 6.523220 0.397946 -0.050797 + 25 1 0 6.072865 2.500582 -0.137886 + 26 1 0 6.648289 -1.745980 0.065391 + 27 1 0 7.596697 0.541237 -0.111496 + 28 6 0 0.143459 1.998812 -0.771937 + 29 6 0 0.106070 1.640554 0.575603 + 30 6 0 -1.012580 1.967533 1.337759 + 31 6 0 -2.078992 2.645199 0.756735 + 32 6 0 -2.065389 2.994266 -0.592594 + 33 6 0 -0.936116 2.656273 -1.343941 + 34 1 0 1.006343 1.747229 -1.379142 + 35 1 0 -1.068568 1.671766 2.380116 + 36 1 0 -2.946963 2.883582 1.363784 + 37 1 0 -0.900109 2.912362 -2.398839 + 38 16 0 1.467439 0.846456 1.404434 + 39 6 0 -3.223772 3.709667 -1.233148 + 40 1 0 -4.083741 3.750234 -0.561372 + 41 1 0 -2.952560 4.736513 -1.499146 + 42 1 0 -3.533771 3.204014 -2.152065 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2637872 0.1129036 0.1016527 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3364.0278145775 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.9907398848 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.9853316350 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.14D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.77D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999825 0.018697 0.000472 -0.000967 Ang= 2.15 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38042163. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.31D-14 for 447. + Iteration 1 A*A^-1 deviation from orthogonality is 5.78D-15 for 2464 126. + Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 447. + Iteration 1 A^-1*A deviation from orthogonality is 3.15D-14 for 2868 2547. + Error on total polarization charges = 0.06438 + SCF Done: E(RwB97XD) = -8316.25180240 A.U. after 15 cycles + NFock= 15 Conv=0.50D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.39 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000053226 0.000023369 0.000031663 + 2 6 -0.000015184 0.000009634 -0.000012367 + 3 6 -0.000017502 -0.000020451 -0.000049404 + 4 6 0.000121464 0.000262327 0.000084253 + 5 6 0.000052359 -0.000126667 -0.000019494 + 6 6 -0.000211843 -0.000178114 -0.000319917 + 7 1 -0.000011425 -0.000002772 0.000008570 + 8 1 0.000007639 -0.000014535 0.000000756 + 9 1 0.000032245 -0.000024598 0.000028579 + 10 1 0.000147079 0.000110352 -0.000054827 + 11 53 0.000087963 -0.000302371 0.000316507 + 12 6 0.000006643 -0.000112734 0.000075710 + 13 8 0.000025912 -0.000014976 -0.000070103 + 14 8 -0.000256827 0.000015169 -0.000128053 + 15 6 -0.000253092 -0.000131708 -0.000325102 + 16 6 0.000313277 0.000214580 0.000163867 + 17 6 -0.000099496 0.000020975 0.000024101 + 18 6 0.000071530 0.000024412 0.000006602 + 19 6 -0.000001087 0.000013188 -0.000034462 + 20 6 -0.000034524 0.000012801 0.000001602 + 21 1 -0.000001014 -0.000013774 -0.000014828 + 22 6 0.000021945 0.000006050 0.000007758 + 23 1 -0.000005941 0.000002486 0.000020863 + 24 6 0.000026102 -0.000011209 -0.000016622 + 25 1 0.000012418 0.000012243 0.000001402 + 26 1 0.000013293 -0.000003404 0.000002847 + 27 1 0.000007429 -0.000001480 -0.000001149 + 28 6 0.000243480 0.000017250 0.000338880 + 29 6 0.000335065 0.000360402 -0.000282354 + 30 6 -0.000299275 0.000115588 0.000017974 + 31 6 -0.000021532 -0.000037029 0.000124275 + 32 6 0.000382146 0.000060328 -0.000363840 + 33 6 -0.000289859 -0.000005044 0.000086975 + 34 1 -0.000018398 0.000041178 0.000056852 + 35 1 0.000087150 0.000252924 0.000103080 + 36 1 -0.000057868 -0.000027662 -0.000008407 + 37 1 -0.000008761 -0.000051731 0.000009065 + 38 16 -0.000216339 -0.000367627 0.000078046 + 39 6 -0.000123251 -0.000477804 -0.000076822 + 40 1 -0.000048581 0.000116243 0.000177176 + 41 1 0.000046782 -0.000042389 -0.000021129 + 42 1 0.000003104 0.000276580 0.000031479 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000477804 RMS 0.000145706 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002452159 RMS 0.000284215 + Search for a local minimum. + Step number 60 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 18 19 21 + 27 40 44 45 46 + 48 49 50 51 52 + 53 54 55 56 57 + 58 59 60 + DE= -1.52D-05 DEPred=-1.56D-05 R= 9.75D-01 + TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 1.6818D-01 1.2144D+00 + Trust test= 9.75D-01 RLast= 4.05D-01 DXMaxT set to 1.68D-01 + ITU= 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 + ITU= 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 + ITU= -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00000 0.00159 0.00302 0.00623 0.01032 + Eigenvalues --- 0.01255 0.01562 0.01574 0.01720 0.01742 + Eigenvalues --- 0.01760 0.01780 0.01863 0.02010 0.02073 + Eigenvalues --- 0.02155 0.02213 0.02276 0.02286 0.02391 + Eigenvalues --- 0.02418 0.02516 0.02544 0.02614 0.02685 + Eigenvalues --- 0.02744 0.02854 0.02900 0.02912 0.02945 + Eigenvalues --- 0.02966 0.03266 0.03703 0.04683 0.05577 + Eigenvalues --- 0.05782 0.07249 0.10491 0.10694 0.10781 + Eigenvalues --- 0.11152 0.11203 0.11350 0.11591 0.11650 + Eigenvalues --- 0.12012 0.12109 0.12233 0.12265 0.12329 + Eigenvalues --- 0.12471 0.12518 0.12616 0.13585 0.13835 + Eigenvalues --- 0.14393 0.14795 0.15122 0.17122 0.18248 + Eigenvalues --- 0.18678 0.18736 0.19130 0.19281 0.19351 + Eigenvalues --- 0.19459 0.19525 0.19583 0.20434 0.20844 + Eigenvalues --- 0.22105 0.22173 0.23162 0.24255 0.26007 + Eigenvalues --- 0.27203 0.28778 0.29088 0.30990 0.31619 + Eigenvalues --- 0.32725 0.33603 0.34079 0.34665 0.35663 + Eigenvalues --- 0.36002 0.36056 0.36085 0.36114 0.36161 + Eigenvalues --- 0.36193 0.36254 0.36267 0.36319 0.36401 + Eigenvalues --- 0.36481 0.36820 0.38157 0.39569 0.40092 + Eigenvalues --- 0.42164 0.42313 0.42534 0.43130 0.43468 + Eigenvalues --- 0.47164 0.47518 0.47784 0.47864 0.48017 + Eigenvalues --- 0.48582 0.51600 0.51703 0.52006 0.54564 + Eigenvalues --- 0.57753 0.65471 0.80186 1.00744 2.24252 + Eigenvalue 1 is 4.14D-06 Eigenvector: + D92 D91 D90 D95 D94 + 1 -0.43312 -0.42352 -0.40214 -0.39530 -0.38571 + D93 D39 D76 D77 D38 + 1 -0.36433 0.06251 0.05853 0.05002 0.04728 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 + RFO step: Lambda=-2.39539132D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.36947 0.00000 0.63053 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.03229308 RMS(Int)= 0.00018824 + Iteration 2 RMS(Cart)= 0.00044952 RMS(Int)= 0.00000033 + Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000033 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62801 -0.00001 0.00007 0.00000 0.00007 2.62808 + R2 2.62678 0.00004 -0.00003 0.00000 -0.00003 2.62676 + R3 2.04940 0.00000 0.00001 0.00000 0.00001 2.04941 + R4 2.62496 -0.00000 -0.00007 0.00000 -0.00007 2.62489 + R5 2.04975 -0.00000 0.00004 0.00000 0.00004 2.04979 + R6 2.63700 -0.00000 0.00008 0.00000 0.00008 2.63708 + R7 2.04870 -0.00004 -0.00003 0.00000 -0.00003 2.04867 + R8 2.63160 0.00012 -0.00013 0.00000 -0.00013 2.63148 + R9 2.89676 0.00016 0.00008 0.00000 0.00008 2.89683 + R10 2.62507 -0.00029 -0.00003 0.00000 -0.00003 2.62503 + R11 4.06180 -0.00022 -0.00072 0.00000 -0.00072 4.06108 + R12 2.04598 0.00013 0.00009 0.00000 0.00009 2.04607 + R13 4.03390 0.00019 -0.00470 0.00000 -0.00470 4.02920 + R14 2.37412 0.00007 0.00002 0.00000 0.00002 2.37415 + R15 2.34762 0.00021 0.00020 0.00000 0.00020 2.34782 + R16 2.53381 0.00068 -0.00032 0.00000 -0.00032 2.53349 + R17 2.83415 0.00002 0.00013 0.00000 0.00013 2.83428 + R18 3.41342 0.00031 -0.00008 0.00000 -0.00008 3.41334 + R19 2.64427 0.00004 -0.00002 0.00000 -0.00002 2.64425 + R20 2.64155 0.00002 0.00004 0.00000 0.00004 2.64159 + R21 2.62533 0.00001 0.00003 0.00000 0.00003 2.62535 + R22 2.05002 -0.00001 0.00001 0.00000 0.00001 2.05003 + R23 2.62933 0.00004 0.00003 0.00000 0.00003 2.62935 + R24 2.04937 -0.00001 0.00001 0.00000 0.00001 2.04938 + R25 2.63186 0.00002 0.00007 0.00000 0.00007 2.63193 + R26 2.05018 0.00002 0.00001 0.00000 0.00001 2.05018 + R27 2.62775 -0.00001 -0.00004 0.00000 -0.00004 2.62771 + R28 2.05018 0.00001 0.00002 0.00000 0.00002 2.05020 + R29 2.04978 0.00001 0.00001 0.00000 0.00001 2.04979 + R30 2.63589 -0.00020 -0.00080 0.00000 -0.00080 2.63509 + R31 2.62184 0.00018 0.00079 0.00000 0.00079 2.62263 + R32 2.04977 -0.00005 0.00001 0.00000 0.00001 2.04978 + R33 2.63152 0.00021 0.00098 0.00000 0.00098 2.63250 + R34 3.36503 0.00008 0.00011 0.00000 0.00011 3.36514 + R35 2.62805 -0.00018 -0.00073 0.00000 -0.00073 2.62732 + R36 2.05026 -0.00009 -0.00019 0.00000 -0.00019 2.05007 + R37 2.63393 -0.00006 0.00062 0.00000 0.00062 2.63455 + R38 2.05164 0.00004 0.00012 0.00000 0.00012 2.05176 + R39 2.64158 -0.00020 -0.00092 0.00000 -0.00092 2.64066 + R40 2.84337 0.00002 -0.00003 0.00000 -0.00003 2.84334 + R41 2.05250 -0.00004 -0.00001 0.00000 -0.00001 2.05248 + R42 2.06359 0.00011 0.00014 0.00000 0.00014 2.06373 + R43 2.06899 -0.00004 -0.00004 0.00000 -0.00004 2.06895 + R44 2.06681 -0.00005 0.00000 0.00000 0.00000 2.06681 + A1 2.09146 -0.00001 -0.00013 0.00000 -0.00013 2.09133 + A2 2.10438 -0.00001 0.00000 0.00000 0.00000 2.10438 + A3 2.08734 0.00002 0.00013 0.00000 0.00013 2.08746 + A4 2.09373 0.00001 0.00016 0.00000 0.00016 2.09390 + A5 2.09604 -0.00002 -0.00014 0.00000 -0.00014 2.09590 + A6 2.09336 0.00001 -0.00003 0.00000 -0.00003 2.09334 + A7 2.11949 -0.00001 -0.00008 0.00000 -0.00008 2.11941 + A8 2.10852 -0.00003 -0.00021 0.00000 -0.00021 2.10831 + A9 2.05515 0.00004 0.00029 0.00000 0.00029 2.05545 + A10 2.04612 -0.00008 -0.00010 0.00000 -0.00010 2.04602 + A11 2.08892 -0.00001 0.00028 0.00000 0.00028 2.08920 + A12 2.14761 0.00009 -0.00028 0.00000 -0.00027 2.14734 + A13 2.13549 0.00010 0.00020 0.00000 0.00020 2.13569 + A14 2.11148 0.00009 0.00015 0.00000 0.00015 2.11164 + A15 2.03620 -0.00020 -0.00036 0.00000 -0.00036 2.03584 + A16 2.07914 -0.00002 -0.00005 0.00000 -0.00005 2.07909 + A17 2.09664 0.00011 0.00023 0.00000 0.00023 2.09687 + A18 2.10739 -0.00010 -0.00018 0.00000 -0.00018 2.10721 + A19 2.03574 0.00156 0.00599 0.00000 0.00599 2.04173 + A20 2.00544 -0.00012 -0.00042 0.00000 -0.00042 2.00502 + A21 2.04400 0.00024 -0.00012 0.00000 -0.00012 2.04388 + A22 2.23345 -0.00012 0.00051 0.00000 0.00051 2.23397 + A23 2.19844 0.00245 0.00391 0.00000 0.00391 2.20235 + A24 2.01637 -0.00074 -0.00019 0.00000 -0.00019 2.01618 + A25 2.31351 0.00127 -0.00028 0.00000 -0.00028 2.31323 + A26 1.95327 -0.00053 0.00048 0.00000 0.00048 1.95375 + A27 2.11480 0.00007 -0.00014 0.00000 -0.00014 2.11465 + A28 2.09928 -0.00002 0.00027 0.00000 0.00027 2.09955 + A29 2.06885 -0.00005 -0.00014 0.00000 -0.00014 2.06871 + A30 2.10652 0.00003 0.00008 0.00000 0.00008 2.10660 + A31 2.08772 -0.00003 -0.00012 0.00000 -0.00012 2.08760 + A32 2.08890 -0.00000 0.00003 0.00000 0.00003 2.08893 + A33 2.10767 0.00003 0.00010 0.00000 0.00010 2.10777 + A34 2.08038 -0.00002 0.00013 0.00000 0.00013 2.08051 + A35 2.09510 -0.00000 -0.00023 0.00000 -0.00023 2.09487 + A36 2.09942 0.00000 0.00002 0.00000 0.00002 2.09944 + A37 2.08791 0.00001 -0.00001 0.00000 -0.00001 2.08790 + A38 2.09585 -0.00001 -0.00000 0.00000 -0.00000 2.09585 + A39 2.09806 0.00000 0.00001 0.00000 0.00001 2.09807 + A40 2.08829 0.00001 -0.00006 0.00000 -0.00006 2.08824 + A41 2.09680 -0.00001 0.00004 0.00000 0.00004 2.09685 + A42 2.08571 -0.00001 -0.00007 0.00000 -0.00007 2.08564 + A43 2.09801 0.00001 0.00005 0.00000 0.00005 2.09805 + A44 2.09945 0.00000 0.00002 0.00000 0.00002 2.09948 + A45 2.09341 -0.00001 -0.00002 0.00000 -0.00002 2.09339 + A46 2.09735 0.00002 -0.00006 0.00000 -0.00006 2.09729 + A47 2.09222 -0.00001 0.00007 0.00000 0.00007 2.09229 + A48 2.08285 -0.00011 -0.00051 0.00000 -0.00051 2.08234 + A49 2.14565 0.00015 0.00287 0.00000 0.00287 2.14852 + A50 2.05343 -0.00005 -0.00247 0.00000 -0.00247 2.05096 + A51 2.09642 0.00011 0.00049 0.00000 0.00049 2.09691 + A52 2.09817 -0.00004 -0.00009 0.00000 -0.00009 2.09809 + A53 2.08824 -0.00007 -0.00036 0.00000 -0.00036 2.08788 + A54 2.11649 -0.00007 -0.00015 0.00000 -0.00015 2.11634 + A55 2.07880 0.00005 0.00035 0.00000 0.00035 2.07915 + A56 2.08760 0.00002 -0.00017 0.00000 -0.00017 2.08743 + A57 2.05745 0.00006 -0.00025 0.00000 -0.00025 2.05720 + A58 2.12197 -0.00033 -0.00026 0.00000 -0.00026 2.12171 + A59 2.10376 0.00026 0.00052 0.00000 0.00052 2.10428 + A60 2.11951 0.00001 0.00043 0.00000 0.00043 2.11994 + A61 2.07871 -0.00001 -0.00037 0.00000 -0.00038 2.07834 + A62 2.08496 -0.00001 -0.00006 0.00000 -0.00006 2.08490 + A63 1.83966 0.00080 0.00224 0.00000 0.00224 1.84190 + A64 1.94127 0.00007 0.00061 0.00000 0.00061 1.94188 + A65 1.93761 -0.00021 -0.00096 0.00000 -0.00096 1.93666 + A66 1.93486 0.00030 0.00065 0.00000 0.00065 1.93551 + A67 1.88567 -0.00006 -0.00028 0.00000 -0.00028 1.88539 + A68 1.88686 0.00003 0.00049 0.00000 0.00049 1.88735 + A69 1.87517 -0.00014 -0.00054 0.00000 -0.00054 1.87463 + D1 0.02026 0.00000 0.00050 0.00000 0.00050 0.02076 + D2 -3.13193 -0.00003 0.00003 0.00000 0.00003 -3.13190 + D3 -3.12569 0.00002 -0.00018 0.00000 -0.00018 -3.12586 + D4 0.00532 -0.00001 -0.00065 0.00000 -0.00065 0.00466 + D5 -0.00275 0.00005 -0.00094 0.00000 -0.00094 -0.00369 + D6 3.13316 -0.00002 -0.00103 0.00000 -0.00103 3.13213 + D7 -3.14004 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40 H 7.507522 8.695522 8.731260 9.972104 10.004638 + 41 H 7.351896 8.333415 8.137771 9.664896 9.297196 + 42 H 7.104743 8.265015 8.342310 9.487987 9.589561 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862975 0.000000 + 23 H 4.285513 2.149950 0.000000 + 24 C 3.393079 1.390526 3.393936 0.000000 + 25 H 2.462890 3.389607 4.945793 2.152122 0.000000 + 26 H 4.947831 1.084921 2.470753 2.150728 4.290226 + 27 H 4.287935 2.152139 4.291334 1.084702 2.482377 + 28 C 3.585962 6.569630 5.826345 6.616640 5.984251 + 29 C 3.605441 6.423654 5.538573 6.561989 6.062042 + 30 C 4.818176 7.669448 6.697796 7.812360 7.236495 + 31 C 5.761609 8.834348 7.881166 8.916866 8.178693 + 32 C 5.778078 8.962539 8.103024 8.981413 8.149094 + 33 C 4.790391 7.901942 7.152376 7.897981 7.108116 + 34 H 3.025149 5.813910 5.215207 5.838912 5.284911 + 35 H 5.265522 7.860587 6.829202 8.060824 7.591512 + 36 H 6.732124 9.786314 8.785323 9.879348 9.122615 + 37 H 5.193157 8.238523 7.591401 8.182071 7.342095 + 38 S 2.899355 5.030456 4.168377 5.281118 5.132196 + 39 C 7.124674 10.374123 9.527008 10.353734 9.419692 + 40 H 7.880489 11.106448 10.168016 11.126158 10.216958 + 41 H 7.206761 10.662189 10.017671 10.502006 9.367860 + 42 H 7.558094 10.604583 9.669672 10.654850 9.836414 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482412 0.000000 + 28 C 7.551641 7.622766 0.000000 + 29 C 7.383952 7.597072 1.394429 0.000000 + 30 C 8.609043 8.834856 2.405595 1.393061 0.000000 + 31 C 9.795239 9.926790 2.773888 2.412223 1.390317 + 32 C 9.942387 9.971050 2.429660 2.813360 2.426544 + 33 C 8.882492 8.874116 1.387835 2.408815 2.769198 + 34 H 6.789870 6.825857 1.084697 2.154325 3.391949 + 35 H 8.753444 9.072679 3.392506 2.153702 1.084852 + 36 H 10.734302 10.884562 3.859545 3.389926 2.140404 + 37 H 9.206281 9.113367 2.137991 3.387559 3.855246 + 38 S 5.946336 6.322365 2.797799 1.780755 2.720937 + 39 C 11.355314 11.320080 3.805446 4.317919 3.812028 + 40 H 12.078212 12.108867 4.581567 4.827704 4.026846 + 41 H 11.678612 11.414503 4.194039 4.821003 4.414093 + 42 H 11.548384 11.628369 4.111150 4.810642 4.478379 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394143 0.000000 + 33 C 2.391150 1.397376 0.000000 + 34 H 3.858541 3.407346 2.145355 0.000000 + 35 H 2.145021 3.402639 3.853648 4.294401 0.000000 + 36 H 1.085747 2.148923 3.380043 4.944210 2.455143 + 37 H 3.378939 2.150591 1.086126 2.456113 4.939619 + 38 S 4.027757 4.591859 4.076543 2.965093 2.836800 + 39 C 2.530548 1.504631 2.520910 4.665808 4.674279 + 40 H 2.641497 2.155985 3.423570 5.531916 4.696757 + 41 H 3.199639 2.154360 2.897729 4.958870 5.291419 + 42 H 3.298806 2.152678 2.777986 4.833697 5.380632 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283178 0.000000 + 38 S 4.860278 4.935288 0.000000 + 39 C 2.739031 2.719238 6.096396 0.000000 + 40 H 2.397109 3.771060 6.565910 1.092081 0.000000 + 41 H 3.413454 2.883916 6.564886 1.094839 1.769535 + 42 H 3.576366 2.666166 6.575543 1.093707 1.769876 + 41 42 + 41 H 0.000000 + 42 H 1.763905 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.872060 -1.123965 3.051313 + 2 6 0 -3.187091 -0.712002 2.864018 + 3 6 0 -3.700413 -0.592313 1.578877 + 4 6 0 -2.922251 -0.873910 0.455249 + 5 6 0 -1.597852 -1.244336 0.674010 + 6 6 0 -1.067679 -1.390943 1.949565 + 7 1 0 -1.465744 -1.234727 4.050704 + 8 1 0 -3.815808 -0.493845 3.720581 + 9 1 0 -4.726589 -0.282010 1.417726 + 10 1 0 -0.040505 -1.703517 2.089306 + 11 53 0 -0.264311 -1.607678 -0.971586 + 12 6 0 -3.553735 -0.814468 -0.940314 + 13 8 0 -2.946258 -1.469490 -1.823669 + 14 8 0 -4.602729 -0.159502 -1.059564 + 15 6 0 1.787418 -1.104182 -0.683462 + 16 6 0 2.264211 -0.178386 0.160902 + 17 6 0 3.746975 0.041168 0.108809 + 18 6 0 4.284544 1.326902 -0.017212 + 19 6 0 4.623045 -1.047116 0.155453 + 20 6 0 5.657401 1.515036 -0.117000 + 21 1 0 3.621106 2.184689 -0.047344 + 22 6 0 5.998363 -0.858227 0.061665 + 23 1 0 4.219351 -2.046709 0.273587 + 24 6 0 6.520809 0.422922 -0.077152 + 25 1 0 6.054626 2.518588 -0.227114 + 26 1 0 6.661970 -1.715443 0.104781 + 27 1 0 7.592903 0.571893 -0.147866 + 28 6 0 0.126389 1.953794 -0.817254 + 29 6 0 0.104721 1.650944 0.543718 + 30 6 0 -0.999835 2.021697 1.307338 + 31 6 0 -2.068049 2.684832 0.713915 + 32 6 0 -2.070574 2.977676 -0.649122 + 33 6 0 -0.955462 2.598079 -1.400848 + 34 1 0 0.978029 1.668805 -1.425579 + 35 1 0 -1.042508 1.772696 2.362365 + 36 1 0 -2.924648 2.957745 1.322687 + 37 1 0 -0.931766 2.810383 -2.465759 + 38 16 0 1.468132 0.878984 1.390049 + 39 6 0 -3.231482 3.677430 -1.302232 + 40 1 0 -4.078937 3.761140 -0.618526 + 41 1 0 -2.951705 4.687036 -1.620185 + 42 1 0 -3.563908 3.134614 -2.191635 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2633460 0.1131039 0.1014379 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3363.1220805019 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3363.0850043025 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3363.0795905375 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.16D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.88D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999897 0.014317 0.001099 -0.000495 Ang= 1.65 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37978092. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.28D-14 for 1179. + Iteration 1 A*A^-1 deviation from orthogonality is 9.14D-15 for 2546 2333. + Iteration 1 A^-1*A deviation from unit magnitude is 1.28D-14 for 1179. + Iteration 1 A^-1*A deviation from orthogonality is 5.18D-15 for 2865 2546. + Error on total polarization charges = 0.06435 + SCF Done: E(RwB97XD) = -8316.25183226 A.U. after 15 cycles + NFock= 15 Conv=0.53D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000006175 0.000128863 0.000068828 + 2 6 -0.000038377 -0.000074127 0.000015126 + 3 6 -0.000025706 -0.000063447 -0.000077448 + 4 6 0.000085071 0.000327750 0.000112141 + 5 6 0.000239879 -0.000063681 0.000051427 + 6 6 -0.000338144 -0.000192428 -0.000135207 + 7 1 -0.000025000 -0.000018853 0.000004948 + 8 1 0.000013586 0.000002937 -0.000004084 + 9 1 0.000000135 -0.000030316 0.000028215 + 10 1 0.000153594 0.000149047 -0.000042284 + 11 53 -0.000029430 -0.000274419 0.000064190 + 12 6 -0.000046962 -0.000160412 0.000049053 + 13 8 -0.000062466 0.000044798 -0.000049560 + 14 8 -0.000249185 -0.000129131 -0.000109388 + 15 6 -0.000067751 -0.000018599 -0.000160529 + 16 6 0.000312915 0.000374651 0.000138573 + 17 6 -0.000011515 -0.000080462 -0.000006262 + 18 6 0.000039832 0.000047855 -0.000027664 + 19 6 -0.000022322 -0.000035178 0.000019513 + 20 6 -0.000033381 -0.000016413 -0.000006286 + 21 1 -0.000003556 -0.000008514 0.000014457 + 22 6 0.000012565 -0.000020424 0.000041290 + 23 1 -0.000043934 0.000016966 -0.000012560 + 24 6 0.000008928 0.000033300 -0.000030644 + 25 1 0.000015270 0.000004917 0.000013220 + 26 1 0.000009951 0.000009045 -0.000007699 + 27 1 0.000004018 0.000002103 -0.000000916 + 28 6 0.000209578 -0.000114749 0.000039413 + 29 6 0.000267394 0.000427265 0.000104801 + 30 6 -0.000147130 -0.000132229 -0.000100464 + 31 6 -0.000093487 0.000162936 -0.000034132 + 32 6 0.000288366 -0.000034978 -0.000142512 + 33 6 -0.000139547 -0.000053415 -0.000038323 + 34 1 -0.000038354 0.000121160 0.000081419 + 35 1 0.000084975 0.000158863 0.000136722 + 36 1 -0.000009875 -0.000051786 -0.000023502 + 37 1 -0.000005571 -0.000038952 0.000000695 + 38 16 -0.000279213 -0.000450374 -0.000094400 + 39 6 -0.000071309 -0.000263490 -0.000049204 + 40 1 0.000013212 0.000070870 0.000118310 + 41 1 0.000003890 0.000005095 0.000001055 + 42 1 0.000012883 0.000237956 0.000049675 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000450374 RMS 0.000127030 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002067205 RMS 0.000273928 + Search for a local minimum. + Step number 61 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 18 19 21 + 27 40 44 45 46 + 48 49 50 51 52 + 53 54 55 56 57 + 58 59 60 61 + DE= -2.99D-05 DEPred=-1.08D-06 R= 2.77D+01 + TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 2.8284D-01 1.7188D-01 + Trust test= 2.77D+01 RLast= 5.73D-02 DXMaxT set to 1.72D-01 + ITU= 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 + ITU= -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 + ITU= 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 + ITU= 0 + Eigenvalues --- 0.00001 0.00110 0.00537 0.00720 0.00982 + Eigenvalues --- 0.01253 0.01453 0.01652 0.01699 0.01755 + Eigenvalues --- 0.01759 0.01782 0.01860 0.01993 0.02076 + Eigenvalues --- 0.02090 0.02186 0.02262 0.02323 0.02413 + Eigenvalues --- 0.02435 0.02536 0.02548 0.02585 0.02710 + Eigenvalues --- 0.02760 0.02841 0.02868 0.02907 0.02950 + Eigenvalues --- 0.02972 0.03089 0.03471 0.04365 0.05403 + Eigenvalues --- 0.05695 0.07610 0.10498 0.10690 0.10953 + Eigenvalues --- 0.11128 0.11200 0.11333 0.11583 0.11685 + Eigenvalues --- 0.12004 0.12073 0.12220 0.12233 0.12326 + Eigenvalues --- 0.12447 0.12473 0.12610 0.13615 0.14132 + Eigenvalues --- 0.14585 0.14953 0.16061 0.17100 0.18119 + Eigenvalues --- 0.18680 0.18757 0.19171 0.19279 0.19334 + Eigenvalues --- 0.19466 0.19535 0.19560 0.20556 0.20620 + Eigenvalues --- 0.21720 0.22010 0.23990 0.24567 0.26041 + Eigenvalues --- 0.27105 0.28588 0.29372 0.30400 0.31990 + Eigenvalues --- 0.32811 0.33734 0.34154 0.34722 0.35777 + Eigenvalues --- 0.36020 0.36057 0.36101 0.36121 0.36163 + Eigenvalues --- 0.36195 0.36260 0.36265 0.36309 0.36441 + Eigenvalues --- 0.36504 0.36799 0.38755 0.39530 0.40629 + Eigenvalues --- 0.42196 0.42357 0.42526 0.42994 0.43697 + Eigenvalues --- 0.47160 0.47503 0.47784 0.47812 0.48014 + Eigenvalues --- 0.48447 0.51469 0.51667 0.51887 0.52975 + Eigenvalues --- 0.56047 0.63227 0.80822 0.90871 2.65948 + Eigenvalue 1 is 7.37D-06 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42862 -0.42820 -0.40582 -0.38860 -0.38818 + D93 D76 D77 D83 D89 + 1 -0.36580 0.05883 0.05848 0.05341 -0.04751 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 + RFO step: Lambda=-4.12202702D-05. + DIIS inversion failure, remove point 10. + RFO-DIIS uses 9 points instead of 10 + DidBck=T Rises=F RFO-DIIS coefs: -1.20431 0.51938 0.82345 1.35696 -1.38637 + RFO-DIIS coefs: 0.17038 -0.34390 1.29220 -0.22779 0.00000 + Iteration 1 RMS(Cart)= 0.07465815 RMS(Int)= 0.00202728 + Iteration 2 RMS(Cart)= 0.00271841 RMS(Int)= 0.00000870 + Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000726 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000726 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62808 -0.00008 -0.00021 0.00013 -0.00009 2.62799 + R2 2.62676 0.00001 0.00017 0.00014 0.00031 2.62707 + R3 2.04941 -0.00000 0.00001 -0.00001 0.00000 2.04941 + R4 2.62489 -0.00003 0.00001 -0.00002 -0.00001 2.62488 + R5 2.04979 -0.00001 -0.00001 0.00004 0.00003 2.04982 + R6 2.63708 0.00004 -0.00008 -0.00003 -0.00011 2.63697 + R7 2.04867 -0.00001 -0.00011 -0.00002 -0.00013 2.04854 + R8 2.63148 0.00037 -0.00004 -0.00016 -0.00020 2.63128 + R9 2.89683 0.00016 0.00034 0.00002 0.00035 2.89719 + R10 2.62503 -0.00016 -0.00028 0.00011 -0.00017 2.62486 + R11 4.06108 0.00008 -0.00258 -0.00015 -0.00274 4.05834 + R12 2.04607 0.00012 0.00030 -0.00001 0.00028 2.04635 + R13 4.02920 0.00040 0.00594 -0.00018 0.00576 4.03496 + R14 2.37415 0.00001 0.00018 -0.00009 0.00009 2.37424 + R15 2.34782 0.00014 -0.00006 -0.00013 -0.00019 2.34763 + R16 2.53349 0.00047 0.00096 0.00016 0.00112 2.53460 + R17 2.83428 -0.00003 -0.00058 -0.00005 -0.00063 2.83365 + R18 3.41334 0.00004 0.00080 -0.00010 0.00070 3.41403 + R19 2.64425 0.00004 -0.00006 -0.00004 -0.00010 2.64415 + R20 2.64159 -0.00003 -0.00030 0.00014 -0.00017 2.64142 + R21 2.62535 -0.00002 -0.00015 0.00003 -0.00012 2.62523 + R22 2.05003 0.00000 0.00010 -0.00006 0.00004 2.05007 + R23 2.62935 0.00004 0.00021 -0.00005 0.00016 2.62951 + R24 2.04938 0.00000 0.00002 -0.00003 -0.00001 2.04937 + R25 2.63193 -0.00000 0.00022 0.00001 0.00023 2.63216 + R26 2.05018 0.00001 -0.00001 -0.00000 -0.00001 2.05017 + R27 2.62771 0.00003 -0.00017 -0.00005 -0.00021 2.62750 + R28 2.05020 0.00000 0.00001 0.00001 0.00002 2.05022 + R29 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 + R30 2.63509 -0.00005 0.00055 0.00017 0.00073 2.63582 + R31 2.62263 0.00003 -0.00083 -0.00019 -0.00102 2.62161 + R32 2.04978 -0.00007 0.00024 -0.00008 0.00015 2.04994 + R33 2.63250 0.00003 -0.00071 -0.00023 -0.00093 2.63157 + R34 3.36514 -0.00009 0.00089 0.00041 0.00130 3.36643 + R35 2.62732 -0.00000 0.00072 0.00018 0.00089 2.62821 + R36 2.05007 0.00001 0.00013 -0.00014 -0.00001 2.05006 + R37 2.63455 -0.00009 -0.00081 -0.00017 -0.00099 2.63356 + R38 2.05176 -0.00000 -0.00007 0.00001 -0.00006 2.05171 + R39 2.64066 -0.00012 0.00076 0.00027 0.00103 2.64168 + R40 2.84334 0.00004 -0.00013 -0.00012 -0.00025 2.84309 + R41 2.05248 -0.00003 -0.00006 0.00004 -0.00002 2.05246 + R42 2.06373 0.00005 -0.00004 -0.00005 -0.00010 2.06364 + R43 2.06895 0.00001 -0.00097 0.00008 -0.00089 2.06806 + R44 2.06681 -0.00008 0.00102 -0.00000 0.00101 2.06782 + A1 2.09133 0.00000 -0.00019 0.00021 0.00002 2.09135 + A2 2.10438 -0.00002 0.00030 -0.00015 0.00015 2.10454 + A3 2.08746 0.00002 -0.00010 -0.00007 -0.00017 2.08729 + A4 2.09390 -0.00003 -0.00015 0.00019 0.00005 2.09394 + A5 2.09590 0.00000 0.00001 -0.00020 -0.00018 2.09572 + A6 2.09334 0.00002 0.00013 0.00000 0.00013 2.09347 + A7 2.11941 0.00008 0.00046 -0.00034 0.00011 2.11952 + A8 2.10831 -0.00008 -0.00027 0.00009 -0.00018 2.10813 + A9 2.05545 -0.00000 -0.00017 0.00025 0.00008 2.05552 + A10 2.04602 -0.00007 -0.00023 0.00007 -0.00016 2.04586 + A11 2.08920 -0.00036 -0.00091 0.00043 -0.00048 2.08872 + A12 2.14734 0.00043 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--------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.356086 -2.944718 2.176900 + 2 6 0 -2.710011 -2.654795 2.306535 + 3 6 0 -3.377062 -1.985817 1.288249 + 4 6 0 -2.716931 -1.585857 0.125722 + 5 6 0 -1.354144 -1.858769 0.041204 + 6 6 0 -0.669150 -2.543521 1.036825 + 7 1 0 -0.828753 -3.478730 2.959777 + 8 1 0 -3.248458 -2.960120 3.197301 + 9 1 0 -4.434273 -1.761070 1.371569 + 10 1 0 0.386642 -2.760527 0.932660 + 11 53 0 -0.200445 -1.216949 -1.652654 + 12 6 0 -3.509207 -0.923169 -1.007247 + 13 8 0 -2.956697 -0.965961 -2.134821 + 14 8 0 -4.615129 -0.437574 -0.716606 + 15 6 0 1.843866 -0.730473 -1.274176 + 16 6 0 2.337006 -0.283721 -0.109620 + 17 6 0 3.795507 0.064491 -0.115964 + 18 6 0 4.246798 1.301875 0.356313 + 19 6 0 4.733250 -0.837910 -0.625964 + 20 6 0 5.594290 1.634676 0.297810 + 21 1 0 3.534736 2.012542 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+ 24 C 9.014947 10.149823 10.372516 9.528580 8.292434 + 25 H 9.278702 10.242901 10.390756 9.617455 8.559255 + 26 H 8.943719 10.190483 10.472015 9.595847 8.251262 + 27 H 10.055263 11.205761 11.450822 10.613268 9.374271 + 28 C 5.418741 5.726526 5.288263 4.439435 4.004786 + 29 C 4.273831 4.710812 4.562220 3.947660 3.369990 + 30 C 3.742633 3.856647 3.744662 3.514706 3.336653 + 31 C 4.559070 4.259084 3.793612 3.638472 3.942038 + 32 C 5.645050 5.354321 4.630142 4.157027 4.494155 + 33 C 5.993075 5.985065 5.302013 4.516659 4.501839 + 34 H 6.079023 6.537762 6.120743 5.139694 4.519967 + 35 H 3.076587 3.265370 3.530150 3.628846 3.401693 + 36 H 4.634446 4.058906 3.630318 3.849435 4.408719 + 37 H 6.974733 6.942671 6.148694 5.263494 5.288704 + 38 S 4.201137 5.100908 5.341189 4.782223 3.765252 + 39 C 6.752956 6.212959 5.309892 4.955719 5.594002 + 40 H 6.691577 5.972994 5.110646 5.041962 5.848672 + 41 H 7.688577 7.215054 6.371553 5.994172 6.532610 + 42 H 7.009084 6.428008 5.347925 4.838829 5.572947 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144255 0.000000 + 8 H 3.390286 2.486030 0.000000 + 9 H 3.860108 4.297969 2.485393 0.000000 + 10 H 1.082884 2.470263 4.287468 4.942952 0.000000 + 11 I 3.035256 5.175417 5.987578 5.231376 3.067761 + 12 C 3.856125 5.427062 4.679250 2.686371 4.724062 + 13 O 4.216742 6.066060 5.700291 3.887184 4.879326 + 14 O 4.804195 6.091065 4.852803 2.478876 5.756205 + 15 C 3.865633 5.711582 7.134227 6.890365 3.333879 + 16 C 3.931668 5.445302 7.021129 7.087080 3.320368 + 17 C 5.297529 6.587744 8.351253 8.560065 4.549802 + 18 C 6.278273 7.442676 9.078252 9.261392 5.633480 + 19 C 5.904228 7.125121 9.101032 9.427929 5.001877 + 20 C 7.565326 8.630670 10.378506 10.642186 6.844008 + 21 H 6.205299 7.350038 8.756047 8.838352 5.720290 + 22 C 7.258815 8.357484 10.398434 10.789113 6.334806 + 23 H 5.501672 6.752818 8.787040 9.139052 4.543260 + 24 C 7.998169 9.045194 10.986382 11.345469 7.150073 + 25 H 8.372971 9.375488 11.024605 11.262788 7.714485 + 26 H 7.869706 8.915866 11.052314 11.506577 6.890060 + 27 H 9.059236 10.043863 12.025377 12.424507 8.191675 + 28 C 4.574833 6.112903 6.595993 5.899965 4.727436 + 29 C 3.579338 4.855805 5.531128 5.298892 3.723989 + 30 C 3.483368 4.352053 4.525132 4.350621 3.947732 + 31 C 4.415335 5.292350 4.823956 4.068328 5.066502 + 32 C 5.255635 6.465864 6.007720 4.809658 5.848377 + 33 C 5.300671 6.797105 6.785229 5.674342 5.679078 + 34 H 5.071110 6.729620 7.459780 6.791497 5.028978 + 35 H 3.151561 3.511436 3.801238 4.201359 3.625392 + 36 H 4.795340 5.326551 4.405879 3.677132 5.569134 + 37 H 6.202699 7.811817 7.761828 6.449273 6.548538 + 38 S 3.417076 4.460274 5.903159 6.266631 3.047482 + 39 C 6.477151 7.619228 6.748458 5.187930 7.175339 + 40 H 6.638800 7.522513 6.349595 4.819308 7.433123 + 41 H 7.376877 8.509473 7.732990 6.267222 7.998409 + 42 H 6.632957 7.959930 7.029935 5.162788 7.358980 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.383898 0.000000 + 13 O 2.809342 1.256393 0.000000 + 14 O 4.579634 1.242311 2.245200 0.000000 + 15 C 2.135207 5.363187 4.882783 6.489629 0.000000 + 16 C 3.112961 5.949188 5.708781 6.980278 1.341255 + 17 C 4.468908 7.424870 7.122490 8.446990 2.404647 + 18 C 5.491666 8.183259 7.952306 9.094536 3.544435 + 19 C 5.053623 8.251712 7.837623 9.357386 2.963151 + 20 C 6.746483 9.545648 9.262850 10.466876 4.704333 + 21 H 5.496647 7.833695 7.707361 8.637736 3.811871 + 22 C 6.398931 9.607765 9.168693 10.699341 4.287547 + 23 H 4.685385 7.956617 7.492887 9.120406 2.788119 + 24 C 7.141783 10.194572 9.815592 11.206691 5.010895 + 25 H 7.578673 10.207183 9.969741 11.054445 5.611694 + 26 H 7.021448 10.310766 9.814767 11.444681 4.981715 + 27 H 8.199298 11.270193 10.872306 12.279167 6.066736 + 28 C 3.614970 4.682811 4.742438 5.282234 3.497473 + 29 C 3.588826 4.636279 4.918337 5.288509 3.446321 + 30 C 4.275494 4.325964 4.952410 4.738697 4.607054 + 31 C 4.877388 4.047946 4.812196 4.115723 5.550865 + 32 C 4.898793 4.086092 4.619577 4.088200 5.595526 + 33 C 4.295191 4.406671 4.576866 4.712047 4.664176 + 34 H 3.613475 5.314244 5.134781 6.026572 3.029336 + 35 H 4.717370 4.728671 5.462692 5.143198 5.017484 + 36 H 5.665159 4.284901 5.249879 4.100621 6.495195 + 37 H 4.754314 4.883511 4.865346 5.127081 5.102239 + 38 S 3.824485 5.752828 5.899317 6.600005 2.886348 + 39 C 6.019814 4.521957 5.106404 4.127080 6.930876 + 40 H 6.614356 4.705386 5.503349 4.104402 7.633853 + 41 H 6.775676 5.553589 6.035815 5.179839 7.467047 + 42 H 5.825390 4.080811 4.530585 3.611499 6.960934 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499505 0.000000 + 18 C 2.525572 1.399224 0.000000 + 19 C 2.513110 1.397780 2.404201 0.000000 + 20 C 3.802123 2.423285 1.389213 2.776405 0.000000 + 21 H 2.732692 2.152726 1.084848 3.389507 2.144828 + 22 C 3.796386 2.424857 2.778254 1.391478 2.404344 + 23 H 2.705895 2.146875 3.386675 1.084481 3.860841 + 24 C 4.304987 2.806009 2.412837 2.411660 1.392880 + 25 H 4.667977 3.402235 2.144180 3.861288 1.084905 + 26 H 4.658518 3.403404 3.863115 2.146407 3.390418 + 27 H 5.389647 3.890710 3.395935 3.395980 2.153374 + 28 C 3.176700 4.186410 4.251304 5.488001 5.560955 + 29 C 2.851596 4.001630 4.227778 5.271452 5.591599 + 30 C 4.086840 5.279633 5.506594 6.500175 6.844623 + 31 C 5.208310 6.412046 6.546849 7.671961 7.871101 + 32 C 5.411722 6.550544 6.588499 7.841140 7.876237 + 33 C 4.525689 5.547706 5.539662 6.834812 6.793175 + 34 H 2.767686 3.542363 3.553805 4.810193 4.801381 + 35 H 4.410219 5.571532 5.878749 6.693621 7.181439 + 36 H 6.156350 7.379076 7.529762 8.612757 8.844868 + 37 H 5.104089 5.998826 5.909404 7.245638 7.067225 + 38 S 1.806628 2.747002 3.188797 3.893385 4.504396 + 39 C 6.856384 7.982318 7.971230 9.267460 9.218307 + 40 H 7.512227 8.689398 8.710031 9.971948 9.978521 + 41 H 7.311082 8.293987 8.106948 9.619835 9.266905 + 42 H 7.094213 8.272431 8.371262 9.489470 9.628453 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863086 0.000000 + 23 H 4.285301 2.150027 0.000000 + 24 C 3.393246 1.390414 3.393837 0.000000 + 25 H 2.463223 3.389588 4.945727 2.152156 0.000000 + 26 H 4.947949 1.084932 2.470939 2.150652 4.290204 + 27 H 4.288119 2.152012 4.291271 1.084703 2.482353 + 28 C 3.545139 6.558138 5.831532 6.593881 5.945226 + 29 C 3.605407 6.418919 5.531987 6.558653 6.061637 + 30 C 4.842283 7.667865 6.679245 7.822054 7.263111 + 31 C 5.779014 8.830776 7.862451 8.923470 8.200551 + 32 C 5.771085 8.953157 8.091146 8.973613 8.143934 + 33 C 4.755033 7.888434 7.152083 7.875209 7.071742 + 34 H 2.943235 5.797073 5.233404 5.798159 5.209108 + 35 H 5.306642 7.862682 6.803878 8.080972 7.637715 + 36 H 6.760846 9.784714 8.760763 9.893277 9.159272 + 37 H 5.138084 8.221392 7.598455 8.147626 7.281667 + 38 S 2.913992 5.028339 4.160412 5.283420 5.142192 + 39 C 7.118620 10.362705 9.510706 10.345574 9.416513 + 40 H 7.851214 11.099693 10.177653 11.107668 10.181588 + 41 H 7.183232 10.618870 9.968224 10.465259 9.344283 + 42 H 7.594611 10.618692 9.656363 10.685730 9.888609 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482290 0.000000 + 28 C 7.544276 7.597881 0.000000 + 29 C 7.378596 7.593932 1.394814 0.000000 + 30 C 8.603306 8.847112 2.405507 1.392566 0.000000 + 31 C 9.788145 9.936105 2.773986 2.412288 1.390789 + 32 C 9.932689 9.963882 2.429346 2.812944 2.426207 + 33 C 8.872493 8.849362 1.387295 2.408809 2.769342 + 34 H 6.781617 6.781007 1.084779 2.154218 3.391544 + 35 H 8.748683 9.096945 3.392440 2.153120 1.084845 + 36 H 10.727245 10.902809 3.859623 3.389940 2.140930 + 37 H 9.195451 9.074789 2.137921 3.387863 3.855401 + 38 S 5.941862 6.324733 2.796033 1.781441 2.724166 + 39 C 11.343041 11.313087 3.804604 4.317258 3.811796 + 40 H 12.075606 12.087014 4.584793 4.828858 4.025078 + 41 H 11.632206 11.378794 4.147654 4.824089 4.461873 + 42 H 11.558180 11.665598 4.151217 4.804846 4.433100 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393621 0.000000 + 33 C 2.391547 1.397919 0.000000 + 34 H 3.858726 3.407542 2.145329 0.000000 + 35 H 2.145515 3.402375 3.853860 4.293845 0.000000 + 36 H 1.085717 2.148563 3.380490 4.944375 2.455901 + 37 H 3.379055 2.150936 1.086117 2.456868 4.939871 + 38 S 4.030838 4.592546 4.075408 2.960296 2.841290 + 39 C 2.530167 1.504498 2.520672 4.665502 4.674200 + 40 H 2.636616 2.156279 3.428270 5.537137 4.694693 + 41 H 3.262491 2.154479 2.827924 4.888497 5.360705 + 42 H 3.241277 2.152332 2.841472 4.896865 5.314979 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283283 0.000000 + 38 S 4.864219 4.933553 0.000000 + 39 C 2.738928 2.718520 6.097007 0.000000 + 40 H 2.387772 3.777689 6.567533 1.092030 0.000000 + 41 H 3.516523 2.753707 6.573882 1.094371 1.770974 + 42 H 3.483595 2.786547 6.567325 1.094243 1.769450 + 41 42 + 41 H 0.000000 + 42 H 1.762500 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.792205 -1.398229 2.987681 + 2 6 0 -3.115557 -0.986817 2.871690 + 3 6 0 -3.663017 -0.755983 1.616143 + 4 6 0 -2.910933 -0.921792 0.452491 + 5 6 0 -1.579284 -1.299668 0.603266 + 6 6 0 -1.014447 -1.555471 1.846201 + 7 1 0 -1.358848 -1.594572 3.962256 + 8 1 0 -3.724150 -0.856455 3.760077 + 9 1 0 -4.695648 -0.443650 1.509974 + 10 1 0 0.018550 -1.869335 1.930144 + 11 53 0 -0.286936 -1.501094 -1.100076 + 12 6 0 -3.577910 -0.735511 -0.915323 + 13 8 0 -2.978228 -1.280921 -1.875236 + 14 8 0 -4.643254 -0.097109 -0.944000 + 15 6 0 1.774630 -1.045583 -0.781380 + 16 6 0 2.252355 -0.191458 0.135796 + 17 6 0 3.736699 0.019856 0.111621 + 18 6 0 4.284552 1.306783 0.072835 + 19 6 0 4.604364 -1.075928 0.097226 + 20 6 0 5.659573 1.490225 -0.001865 + 21 1 0 3.627308 2.169696 0.090357 + 22 6 0 5.981997 -0.892195 0.029546 + 23 1 0 4.192304 -2.077811 0.147582 + 24 6 0 6.514815 0.391022 -0.022512 + 25 1 0 6.065149 2.495562 -0.044594 + 26 1 0 6.639076 -1.755506 0.025256 + 27 1 0 7.588615 0.535888 -0.072993 + 28 6 0 0.171225 2.061406 -0.691805 + 29 6 0 0.105207 1.619003 0.629341 + 30 6 0 -1.030602 1.897257 1.385485 + 31 6 0 -2.088678 2.603143 0.822908 + 32 6 0 -2.048240 3.030932 -0.502815 + 33 6 0 -0.899100 2.747718 -1.246754 + 34 1 0 1.049159 1.850738 -1.293134 + 35 1 0 -1.105040 1.544187 2.408563 + 36 1 0 -2.970358 2.802476 1.424315 + 37 1 0 -0.840325 3.070563 -2.282112 + 38 16 0 1.450975 0.774589 1.435199 + 39 6 0 -3.202059 3.765723 -1.129153 + 40 1 0 -4.009261 3.922802 -0.410626 + 41 1 0 -2.886154 4.742955 -1.507133 + 42 1 0 -3.606861 3.204687 -1.976939 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2629461 0.1130935 0.1020370 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3365.3387139629 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3365.3016187670 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3365.2962339333 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.10D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.59D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999387 -0.034937 -0.001940 0.001093 Ang= -4.01 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38642763. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3573. + Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1714 192. + Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3573. + Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1353 1187. + Error on total polarization charges = 0.06451 + SCF Done: E(RwB97XD) = -8316.25177813 A.U. after 16 cycles + NFock= 16 Conv=0.54D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.38 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000033568 0.000058335 -0.000017420 + 2 6 0.000029581 -0.000109177 0.000023530 + 3 6 0.000038470 0.000136415 -0.000011497 + 4 6 -0.000161374 -0.000172875 -0.000060606 + 5 6 0.000066716 0.000090420 0.000150030 + 6 6 -0.000220021 -0.000231921 -0.000186037 + 7 1 -0.000018338 -0.000010548 0.000001394 + 8 1 0.000007969 0.000028398 -0.000005453 + 9 1 -0.000019511 -0.000012975 -0.000021955 + 10 1 -0.000017541 0.000038721 0.000013891 + 11 53 0.000026701 -0.000025480 -0.000027490 + 12 6 0.000008962 -0.000010751 0.000018056 + 13 8 0.000042947 -0.000004407 -0.000007121 + 14 8 -0.000186314 -0.000125295 -0.000056293 + 15 6 0.000032090 -0.000080866 -0.000025875 + 16 6 0.000049121 0.000151468 -0.000048346 + 17 6 0.000029398 -0.000068679 -0.000012227 + 18 6 0.000006562 0.000035366 -0.000005731 + 19 6 -0.000018179 -0.000006187 0.000019283 + 20 6 -0.000001493 -0.000011074 0.000028785 + 21 1 -0.000009225 0.000002293 0.000043653 + 22 6 0.000015637 -0.000032966 0.000030274 + 23 1 -0.000024765 0.000005593 -0.000015871 + 24 6 -0.000012737 0.000050304 -0.000014710 + 25 1 0.000004240 0.000008436 0.000011059 + 26 1 -0.000001257 0.000016071 -0.000015928 + 27 1 -0.000000069 0.000008071 0.000004703 + 28 6 0.000085153 -0.000155633 -0.000116709 + 29 6 0.000067855 0.000156951 0.000154323 + 30 6 -0.000007484 -0.000017460 -0.000034702 + 31 6 0.000027431 0.000116824 0.000063421 + 32 6 0.000169133 0.000055517 0.000017957 + 33 6 -0.000046149 -0.000048468 -0.000077202 + 34 1 -0.000042885 0.000055516 0.000005066 + 35 1 -0.000012040 -0.000030878 0.000033127 + 36 1 0.000015577 -0.000013519 0.000000587 + 37 1 0.000007489 -0.000008648 -0.000005055 + 38 16 0.000049311 0.000095092 0.000090757 + 39 6 0.000023152 0.000089413 0.000014904 + 40 1 -0.000019009 -0.000021238 0.000002040 + 41 1 -0.000014087 -0.000021645 0.000026466 + 42 1 -0.000004587 0.000021488 0.000012922 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000231921 RMS 0.000068174 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003072423 RMS 0.000339137 + Search for a local minimum. + Step number 62 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 18 19 20 21 + 22 23 25 26 27 + 28 29 30 31 32 + 33 34 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 50 51 52 + 53 54 55 56 57 + 58 59 60 61 62 + DE= 5.41D-05 DEPred=-2.82D-05 R=-1.92D+00 + Trust test=-1.92D+00 RLast= 4.57D-01 DXMaxT set to 8.59D-02 + ITU= -1 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 + ITU= 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 + ITU= -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 + ITU= 1 0 + Eigenvalues --- 0.00002 0.00190 0.00451 0.00671 0.01203 + Eigenvalues --- 0.01297 0.01424 0.01627 0.01722 0.01747 + Eigenvalues --- 0.01763 0.01820 0.01853 0.02005 0.02100 + Eigenvalues --- 0.02186 0.02273 0.02362 0.02398 0.02429 + Eigenvalues --- 0.02441 0.02550 0.02570 0.02597 0.02716 + Eigenvalues --- 0.02752 0.02858 0.02904 0.02946 0.02963 + Eigenvalues --- 0.03066 0.03320 0.03519 0.05119 0.05695 + Eigenvalues --- 0.05988 0.07565 0.10529 0.10662 0.10924 + Eigenvalues --- 0.11093 0.11229 0.11319 0.11566 0.11694 + Eigenvalues --- 0.11856 0.12120 0.12232 0.12236 0.12363 + Eigenvalues --- 0.12470 0.12625 0.12693 0.13739 0.14360 + Eigenvalues --- 0.14743 0.15916 0.16644 0.17326 0.18247 + Eigenvalues --- 0.18755 0.19010 0.19162 0.19305 0.19375 + Eigenvalues --- 0.19478 0.19586 0.19673 0.20537 0.20946 + Eigenvalues --- 0.21841 0.22078 0.24337 0.24503 0.26752 + Eigenvalues --- 0.27835 0.28536 0.29786 0.30633 0.32295 + Eigenvalues --- 0.33118 0.33786 0.34142 0.34728 0.35732 + Eigenvalues --- 0.36000 0.36060 0.36105 0.36109 0.36143 + Eigenvalues --- 0.36178 0.36260 0.36268 0.36311 0.36438 + Eigenvalues --- 0.36496 0.37237 0.38062 0.39520 0.40569 + Eigenvalues --- 0.42238 0.42354 0.42575 0.43023 0.43863 + Eigenvalues --- 0.47334 0.47621 0.47746 0.47970 0.48042 + Eigenvalues --- 0.48422 0.51679 0.51824 0.52091 0.53457 + Eigenvalues --- 0.56453 0.65058 0.79342 0.86724 1.71074 + Eigenvalue 1 is 1.84D-05 Eigenvector: + D92 D91 D90 D95 D94 + 1 -0.42389 -0.42222 -0.40302 -0.39609 -0.39443 + D93 D76 D77 D31 D83 + 1 -0.37522 0.06770 0.06041 0.05128 0.03472 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 + RFO step: Lambda=-8.36295345D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 7 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.15691 0.31670 0.00000 0.00000 0.50739 + En-DIIS coefs: 0.01899 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.08935596 RMS(Int)= 0.00793895 + Iteration 2 RMS(Cart)= 0.01087243 RMS(Int)= 0.00022310 + Iteration 3 RMS(Cart)= 0.00023106 RMS(Int)= 0.00002058 + Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002058 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62799 -0.00005 0.00009 0.00012 0.00021 2.62820 + R2 2.62707 -0.00004 -0.00027 -0.00032 -0.00058 2.62649 + R3 2.04941 -0.00000 0.00000 0.00001 0.00002 2.04943 + R4 2.62488 0.00003 -0.00001 -0.00046 -0.00048 2.62440 + R5 2.04982 -0.00002 -0.00001 0.00011 0.00009 2.04991 + R6 2.63697 -0.00004 0.00011 0.00054 0.00064 2.63761 + R7 2.04854 0.00001 0.00010 -0.00011 -0.00001 2.04853 + R8 2.63128 0.00022 0.00013 0.00097 0.00109 2.63237 + R9 2.89719 0.00004 -0.00027 -0.00027 -0.00054 2.89665 + R10 2.62486 -0.00012 0.00014 0.00032 0.00047 2.62533 + R11 4.05834 0.00020 0.00211 0.00075 0.00287 4.06121 + R12 2.04635 -0.00003 -0.00021 0.00169 0.00148 2.04783 + R13 4.03496 0.00046 -0.00625 -0.00560 -0.01185 4.02311 + R14 2.37424 0.00002 -0.00007 -0.00267 -0.00275 2.37149 + R15 2.34763 0.00010 0.00022 0.00057 0.00079 2.34842 + R16 2.53460 0.00043 -0.00104 0.00018 -0.00086 2.53374 + R17 2.83365 -0.00001 0.00057 0.00021 0.00077 2.83443 + R18 3.41403 0.00009 -0.00061 0.00028 -0.00033 3.41371 + R19 2.64415 0.00004 0.00008 -0.00057 -0.00049 2.64366 + R20 2.64142 -0.00004 0.00015 -0.00055 -0.00040 2.64102 + R21 2.62523 -0.00002 0.00011 -0.00016 -0.00006 2.62518 + R22 2.05007 0.00002 -0.00003 0.00022 0.00019 2.05026 + R23 2.62951 0.00003 -0.00013 0.00004 -0.00009 2.62942 + R24 2.04937 0.00001 0.00001 -0.00011 -0.00009 2.04928 + R25 2.63216 -0.00002 -0.00017 0.00002 -0.00016 2.63200 + R26 2.05017 0.00001 0.00001 0.00003 0.00003 2.05021 + R27 2.62750 0.00005 0.00017 0.00022 0.00039 2.62789 + R28 2.05022 -0.00000 -0.00001 -0.00001 -0.00003 2.05020 + R29 2.04979 0.00000 0.00000 0.00001 0.00001 2.04980 + R30 2.63582 0.00003 -0.00085 -0.00166 -0.00252 2.63330 + R31 2.62161 -0.00004 0.00110 0.00291 0.00400 2.62561 + R32 2.04994 -0.00003 -0.00013 0.00015 0.00002 2.04995 + R33 2.63157 -0.00004 0.00108 0.00305 0.00413 2.63570 + R34 3.36643 -0.00013 -0.00105 0.00182 0.00076 3.36720 + R35 2.62821 -0.00001 -0.00097 -0.00184 -0.00281 2.62540 + R36 2.05006 0.00004 -0.00004 0.00112 0.00108 2.05114 + R37 2.63356 0.00002 0.00102 0.00148 0.00251 2.63607 + R38 2.05171 -0.00001 0.00008 -0.00018 -0.00010 2.05161 + R39 2.64168 -0.00004 -0.00114 -0.00237 -0.00351 2.63817 + R40 2.84309 0.00004 0.00021 0.00037 0.00057 2.84366 + R41 2.05246 -0.00000 0.00001 -0.00044 -0.00043 2.05203 + R42 2.06364 0.00002 0.00012 0.00030 0.00043 2.06407 + R43 2.06806 -0.00002 0.00073 0.00031 0.00104 2.06910 + R44 2.06782 -0.00001 -0.00085 -0.00128 -0.00213 2.06569 + A1 2.09135 0.00001 -0.00006 -0.00023 -0.00028 2.09107 + A2 2.10454 -0.00002 -0.00013 -0.00022 -0.00036 2.10418 + A3 2.08729 0.00001 0.00018 0.00047 0.00064 2.08793 + A4 2.09394 -0.00002 0.00001 -0.00159 -0.00159 2.09235 + A5 2.09572 0.00001 0.00011 0.00040 0.00052 2.09623 + A6 2.09347 0.00000 -0.00012 0.00120 0.00109 2.09455 + A7 2.11952 0.00001 -0.00012 0.00189 0.00176 2.12128 + A8 2.10813 0.00000 0.00009 0.00005 0.00014 2.10827 + A9 2.05552 -0.00002 0.00002 -0.00192 -0.00189 2.05363 + A10 2.04586 -0.00001 0.00011 0.00030 0.00040 2.04626 + A11 2.08872 -0.00010 0.00049 -0.00431 -0.00381 2.08491 + A12 2.14795 0.00010 -0.00060 0.00403 0.00343 2.15138 + A13 2.13622 -0.00009 -0.00039 -0.00282 -0.00319 2.13303 + A14 2.11189 0.00012 -0.00017 0.00604 0.00586 2.11776 + A15 2.03504 -0.00003 0.00056 -0.00321 -0.00266 2.03238 + A16 2.07878 0.00008 0.00025 0.00266 0.00284 2.08162 + A17 2.09766 -0.00004 -0.00061 -0.00430 -0.00501 2.09265 + A18 2.10674 -0.00005 0.00035 0.00155 0.00180 2.10854 + A19 2.02932 0.00195 0.01223 0.00050 0.01274 2.04205 + A20 2.00562 -0.00008 -0.00063 0.00472 0.00409 2.00970 + A21 2.04441 0.00008 -0.00048 -0.00506 -0.00555 2.03886 + A22 2.23287 -0.00001 0.00107 0.00051 0.00158 2.23445 + A23 2.19175 0.00307 0.01009 0.00911 0.01921 2.21096 + A24 2.01672 -0.00073 -0.00052 -0.00950 -0.01002 2.00670 + A25 2.31089 0.00166 0.00188 0.00718 0.00905 2.31994 + A26 1.95555 -0.00093 -0.00137 0.00230 0.00093 1.95648 + A27 2.11489 -0.00011 -0.00024 0.00366 0.00341 2.11829 + A28 2.09920 0.00008 0.00038 -0.00498 -0.00461 2.09460 + A29 2.06883 0.00003 -0.00014 0.00123 0.00109 2.06991 + A30 2.10654 0.00001 0.00008 -0.00093 -0.00085 2.10569 + A31 2.08740 -0.00000 0.00014 0.00020 0.00034 2.08774 + A32 2.08919 -0.00001 -0.00021 0.00072 0.00051 2.08970 + A33 2.10779 -0.00003 0.00001 -0.00030 -0.00029 2.10750 + A34 2.08048 -0.00000 0.00006 -0.00341 -0.00336 2.07712 + A35 2.09488 0.00004 -0.00007 0.00377 0.00369 2.09857 + A36 2.09940 -0.00002 0.00004 0.00012 0.00016 2.09956 + A37 2.08805 0.00001 -0.00013 0.00066 0.00053 2.08858 + A38 2.09573 0.00001 0.00010 -0.00079 -0.00069 2.09505 + A39 2.09795 0.00000 0.00011 -0.00063 -0.00053 2.09743 + A40 2.08833 0.00000 -0.00010 0.00100 0.00089 2.08922 + A41 2.09687 -0.00001 -0.00001 -0.00032 -0.00034 2.09653 + A42 2.08572 0.00001 -0.00009 0.00046 0.00037 2.08609 + A43 2.09802 -0.00001 0.00004 -0.00021 -0.00016 2.09785 + A44 2.09943 0.00000 0.00004 -0.00025 -0.00021 2.09922 + A45 2.09357 -0.00001 -0.00016 0.00059 0.00043 2.09400 + A46 2.09643 0.00006 0.00071 0.00071 0.00142 2.09785 + A47 2.09294 -0.00005 -0.00053 -0.00128 -0.00181 2.09113 + A48 2.08235 0.00007 -0.00016 -0.00007 -0.00024 2.08212 + A49 2.14487 -0.00024 0.00393 0.00255 0.00647 2.15134 + A50 2.05470 0.00016 -0.00389 -0.00200 -0.00590 2.04880 + A51 2.09703 -0.00008 0.00005 -0.00113 -0.00109 2.09594 + A52 2.09787 0.00005 0.00015 0.00332 0.00343 2.10130 + A53 2.08800 0.00003 -0.00021 -0.00189 -0.00213 2.08588 + A54 2.11591 0.00002 0.00032 0.00112 0.00144 2.11735 + A55 2.07936 -0.00003 -0.00007 -0.00164 -0.00175 2.07761 + A56 2.08765 0.00001 -0.00023 0.00078 0.00052 2.08816 + A57 2.05772 0.00004 -0.00052 0.00031 -0.00023 2.05750 + A58 2.12198 -0.00008 -0.00030 -0.00832 -0.00867 2.11331 + A59 2.10346 0.00003 0.00084 0.00809 0.00889 2.11234 + A60 2.11948 -0.00005 0.00052 -0.00084 -0.00030 2.11917 + A61 2.07902 0.00001 -0.00069 0.00054 -0.00015 2.07887 + A62 2.08469 0.00003 0.00017 0.00029 0.00045 2.08514 + A63 1.83713 0.00039 0.00465 -0.00466 -0.00001 1.83712 + A64 1.94251 -0.00002 -0.00035 -0.00007 -0.00047 1.94205 + A65 1.93749 0.00001 -0.00096 -0.00633 -0.00730 1.93019 + A66 1.93462 0.00003 0.00092 0.00831 0.00921 1.94383 + A67 1.88829 -0.00000 -0.00251 -0.00417 -0.00671 1.88157 + A68 1.88607 -0.00001 0.00120 0.00622 0.00738 1.89345 + A69 1.87238 -0.00000 0.00175 -0.00406 -0.00230 1.87008 + D1 0.01886 0.00002 0.00177 -0.00520 -0.00341 0.01544 + D2 -3.13449 -0.00001 0.00220 -0.00389 -0.00169 -3.13618 + D3 -3.12667 0.00005 0.00064 0.00027 0.00093 -3.12574 + D4 0.00317 0.00001 0.00107 0.00157 0.00266 0.00582 + D5 -0.00253 0.00008 -0.00126 0.01249 0.01123 0.00870 + D6 3.13464 0.00001 -0.00242 -0.01141 -0.01378 3.12086 + D7 -3.14023 0.00005 -0.00014 0.00708 0.00693 -3.13329 + D8 -0.00306 -0.00001 -0.00130 -0.01681 -0.01808 -0.02114 + D9 -0.00502 -0.00003 0.00153 -0.00814 -0.00661 -0.01163 + D10 3.13187 -0.00009 -0.00105 -0.00381 -0.00486 3.12700 + D11 -3.13488 0.00000 0.00110 -0.00944 -0.00833 3.13998 + D12 0.00202 -0.00005 -0.00148 -0.00511 -0.00658 -0.00457 + D13 -0.02435 -0.00005 -0.00513 0.01344 0.00830 -0.01605 + D14 3.07948 -0.00015 -0.00530 0.01418 0.00888 3.08836 + D15 3.12181 0.00000 -0.00263 0.00923 0.00660 3.12841 + D16 -0.05755 -0.00010 -0.00279 0.00997 0.00718 -0.05037 + D17 0.04152 0.00015 0.00569 -0.00598 -0.00029 0.04123 + D18 -3.09201 -0.00013 0.00477 -0.00659 -0.00181 -3.09382 + D19 -3.06093 0.00026 0.00584 -0.00656 -0.00072 -3.06165 + D20 0.08873 -0.00002 0.00492 -0.00717 -0.00224 0.08649 + D21 -2.78130 0.00004 0.01813 -0.04349 -0.02536 -2.80667 + D22 0.33665 -0.00016 0.01663 -0.03662 -0.02000 0.31665 + D23 0.32022 -0.00007 0.01797 -0.04280 -0.02483 0.29539 + D24 -2.84501 -0.00027 0.01647 -0.03593 -0.01946 -2.86447 + D25 -0.02862 -0.00017 -0.00258 -0.00689 -0.00947 -0.03809 + D26 3.11742 -0.00010 -0.00141 0.01715 0.01579 3.13321 + D27 3.10524 0.00010 -0.00170 -0.00626 -0.00798 3.09726 + D28 -0.03190 0.00017 -0.00053 0.01778 0.01728 -0.01462 + D29 2.58763 0.00062 -0.02584 -0.00068 -0.02652 2.56111 + D30 -0.54635 0.00036 -0.02670 -0.00125 -0.02795 -0.57430 + D31 -0.48478 -0.00098 0.03086 0.01555 0.04642 -0.43836 + D32 -3.08170 -0.00082 0.00531 -0.02133 -0.01602 -3.09773 + D33 0.06733 -0.00088 0.00687 -0.01750 -0.01063 0.05671 + D34 2.24675 0.00003 0.01135 -0.01939 -0.00805 2.23870 + D35 -0.86968 0.00003 0.01175 -0.01496 -0.00322 -0.87291 + D36 -0.90078 0.00008 0.01012 -0.02240 -0.01226 -0.91304 + D37 2.26598 0.00009 0.01052 -0.01797 -0.00744 2.25854 + D38 -0.87972 -0.00092 -0.00121 0.01550 0.01428 -0.86544 + D39 2.26912 -0.00097 0.00031 0.01926 0.01959 2.28872 + D40 -3.09756 0.00001 0.00025 0.00773 0.00798 -3.08957 + D41 0.03227 0.00002 0.00089 0.00727 0.00816 0.04043 + D42 0.01930 0.00000 -0.00014 0.00328 0.00314 0.02245 + D43 -3.13406 0.00002 0.00050 0.00282 0.00332 -3.13074 + D44 3.10375 -0.00002 -0.00089 -0.00705 -0.00792 3.09583 + D45 -0.04633 0.00001 -0.00050 0.00070 0.00019 -0.04614 + D46 -0.01334 -0.00001 -0.00050 -0.00277 -0.00327 -0.01661 + D47 3.11977 0.00001 -0.00012 0.00498 0.00485 3.12461 + D48 -0.01394 0.00001 0.00071 -0.00082 -0.00011 -0.01406 + D49 3.12716 0.00000 0.00040 -0.00165 -0.00125 3.12591 + D50 3.13943 -0.00001 0.00007 -0.00036 -0.00029 3.13914 + D51 -0.00265 -0.00001 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0.00319 0.02170 + D69 -3.12276 -0.00005 0.00109 -0.00088 0.00018 -3.12258 + D70 3.13656 0.00013 0.00235 0.00276 0.00510 -3.14152 + D71 -0.00471 0.00004 0.00215 -0.00004 0.00209 -0.00262 + D72 0.00586 -0.00010 -0.00287 0.00857 0.00571 0.01157 + D73 3.12171 0.00003 -0.00334 0.02236 0.01904 3.14075 + D74 3.09513 -0.00030 -0.00527 0.01859 0.01329 3.10841 + D75 -0.07221 -0.00017 -0.00574 0.03238 0.02662 -0.04559 + D76 -0.58455 0.00022 0.03977 0.02673 0.06650 -0.51805 + D77 2.61138 0.00042 0.04242 0.01642 0.05883 2.67021 + D78 0.01457 0.00005 -0.00019 -0.00733 -0.00753 0.00703 + D79 3.13111 0.00008 0.00042 0.00486 0.00524 3.13635 + D80 -3.10143 -0.00008 0.00028 -0.02112 -0.02083 -3.12226 + D81 0.01511 -0.00005 0.00089 -0.00893 -0.00806 0.00706 + D82 -0.01814 0.00005 0.00370 0.00322 0.00694 -0.01120 + D83 3.11521 0.00006 0.00920 0.01544 0.02457 3.13978 + D84 -3.13456 0.00001 0.00308 -0.00899 -0.00588 -3.14045 + D85 -0.00121 0.00002 0.00859 0.00323 0.01175 0.01054 + D86 0.00159 -0.00009 -0.00426 -0.00053 -0.00478 -0.00318 + D87 -3.14032 -0.00000 -0.00406 0.00228 -0.00175 3.14111 + D88 -3.13185 -0.00010 -0.00971 -0.01253 -0.02231 3.12903 + D89 0.00942 -0.00001 -0.00950 -0.00972 -0.01929 -0.00987 + D90 0.02764 -0.00002 -0.15206 -0.09040 -0.24245 -0.21481 + D91 2.13205 -0.00003 -0.15613 -0.10003 -0.25614 1.87591 + D92 -2.07202 -0.00002 -0.15396 -0.10382 -0.25780 -2.32983 + D93 -3.12241 -0.00001 -0.14641 -0.07791 -0.22431 2.93647 + D94 -1.01800 -0.00002 -0.15048 -0.08754 -0.23800 -1.25600 + D95 1.06111 -0.00001 -0.14831 -0.09133 -0.23966 0.82145 + Item Value Threshold Converged? + Maximum Force 0.003072 0.000450 NO + RMS Force 0.000339 0.000300 NO + Maximum Displacement 0.456093 0.001800 NO + RMS Displacement 0.093325 0.001200 NO + Predicted change in Energy=-6.456647D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.423551 -2.872464 2.183146 + 2 6 0 -2.778560 -2.571306 2.269938 + 3 6 0 -3.413358 -1.928135 1.215396 + 4 6 0 -2.719836 -1.558253 0.061978 + 5 6 0 -1.356984 -1.843147 0.018446 + 6 6 0 -0.706848 -2.511537 1.048319 + 7 1 0 -0.920117 -3.387548 2.993953 + 8 1 0 -3.341428 -2.846291 3.155534 + 9 1 0 -4.471756 -1.698396 1.261739 + 10 1 0 0.353167 -2.728257 0.987250 + 11 53 0 -0.144847 -1.254016 -1.655555 + 12 6 0 -3.481689 -0.913953 -1.101660 + 13 8 0 -2.896045 -0.955850 -2.210775 + 14 8 0 -4.599632 -0.436345 -0.843837 + 15 6 0 1.876929 -0.726907 -1.246959 + 16 6 0 2.366571 -0.270951 -0.085023 + 17 6 0 3.825740 0.075695 -0.105152 + 18 6 0 4.285077 1.319147 0.341995 + 19 6 0 4.754413 -0.838151 -0.610773 + 20 6 0 5.632304 1.647809 0.259589 + 21 1 0 3.579853 2.037269 0.747057 + 22 6 0 6.104857 -0.511685 -0.686935 + 23 1 0 4.407833 -1.810024 -0.944444 + 24 6 0 6.548256 0.733804 -0.255685 + 25 1 0 5.968983 2.622215 0.597583 + 26 1 0 6.811109 -1.234114 -1.082348 + 27 1 0 7.600596 0.990143 -0.314508 + 28 6 0 0.002276 1.814899 0.151152 + 29 6 0 0.140583 0.937809 1.225105 + 30 6 0 -0.902954 0.811429 2.141832 + 31 6 0 -2.070970 1.544503 1.973014 + 32 6 0 -2.233797 2.409971 0.891197 + 33 6 0 -1.178000 2.529051 -0.014395 + 34 1 0 0.806143 1.927351 -0.568514 + 35 1 0 -0.814574 0.132980 2.984459 + 36 1 0 -2.874331 1.429267 2.694124 + 37 1 0 -1.277343 3.195211 -0.866167 + 38 16 0 1.625150 0.003797 1.539197 + 39 6 0 -3.502096 3.199774 0.712157 + 40 1 0 -4.290232 2.839892 1.377252 + 41 1 0 -3.331800 4.257826 0.936602 + 42 1 0 -3.864737 3.143044 -0.317492 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390784 0.000000 + 3 C 2.405749 1.388775 0.000000 + 4 C 2.811914 2.429982 1.395765 0.000000 + 5 C 2.397884 2.760491 2.380880 1.392992 0.000000 + 6 C 1.389878 2.405809 2.773710 2.435927 1.389266 + 7 H 1.084511 2.155055 3.392551 3.896381 3.380779 + 8 H 2.150460 1.084766 2.147631 3.408153 3.845210 + 9 H 3.393962 2.155307 1.084036 2.127978 3.356864 + 10 H 2.146553 3.387867 3.857325 3.415902 2.155601 + 11 I 4.357761 4.907259 4.402268 3.110152 2.149100 + 12 C 4.342999 3.822156 2.530214 1.532839 2.575347 + 13 O 5.014797 4.764482 3.598833 2.357826 2.850514 + 14 O 5.018445 4.191653 2.805909 2.369137 3.638323 + 15 C 5.221323 6.119147 5.957624 4.851258 3.647662 + 16 C 5.126157 6.108179 6.151823 5.248837 4.043188 + 17 C 6.440730 7.500963 7.626514 6.748503 5.527916 + 18 C 7.317642 8.291415 8.400808 7.578038 6.475928 + 19 C 7.078958 8.249122 8.440109 7.538935 6.225359 + 20 C 8.597560 9.622114 9.773687 8.948527 7.816334 + 21 H 7.155550 7.999222 8.052874 7.285822 6.321461 + 22 C 8.395687 9.586461 9.809261 8.918037 7.612451 + 23 H 6.701913 7.909239 8.114795 7.202773 5.844773 + 24 C 9.083104 10.212347 10.415554 9.552590 8.319173 + 25 H 9.346393 10.309653 10.445846 9.657058 8.599107 + 26 H 9.008733 10.246349 10.502430 9.604867 8.264406 + 27 H 10.128833 11.273428 11.496267 10.637076 9.400885 + 28 C 5.304089 5.609020 5.177787 4.335436 3.904677 + 29 C 4.228775 4.682623 4.565548 3.970540 3.381191 + 30 C 3.720725 3.870040 3.829572 3.638990 3.429531 + 31 C 4.469106 4.186733 3.799369 3.701376 3.975712 + 32 C 5.498159 5.197193 4.507287 4.082969 4.429391 + 33 C 5.836595 5.813227 5.135729 4.369113 4.375983 + 34 H 5.965014 6.414423 5.987595 4.997948 4.386376 + 35 H 3.169488 3.417740 3.759183 3.877008 3.605069 + 36 H 4.568452 4.024139 3.708010 3.984638 4.491135 + 37 H 6.792376 6.733612 5.928250 5.053481 5.116047 + 38 S 4.240534 5.153426 5.405901 4.847791 3.823219 + 39 C 6.584546 6.021259 5.153308 4.865541 5.523930 + 40 H 6.441920 5.688858 4.850689 4.851780 5.690444 + 41 H 7.485741 6.980036 6.192777 5.913226 6.478023 + 42 H 6.956933 6.366189 5.316986 4.853555 5.591403 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144380 0.000000 + 8 H 3.390195 2.486325 0.000000 + 9 H 3.857625 4.297434 2.486316 0.000000 + 10 H 1.083665 2.466327 4.285490 4.941239 0.000000 + 11 I 3.034492 5.174063 5.991665 5.237386 3.066892 + 12 C 3.856738 5.427187 4.677318 2.679783 4.728781 + 13 O 4.223084 6.075083 5.706961 3.884918 4.891439 + 14 O 4.800046 6.080877 4.835896 2.458165 5.756385 + 15 C 3.889617 5.734790 7.148776 6.895155 3.364364 + 16 C 3.968702 5.476823 7.050875 7.114357 3.352897 + 17 C 5.344963 6.642414 8.398713 8.594430 4.595025 + 18 C 6.331853 7.501994 9.134027 9.307718 5.679591 + 19 C 5.947956 7.189837 9.152067 9.453492 5.049470 + 20 C 7.622802 8.704355 10.445635 10.690810 6.895559 + 21 H 6.257652 7.397765 8.806478 8.890922 5.760160 + 22 C 7.308204 8.436218 10.461704 10.819905 6.387333 + 23 H 5.533823 6.810772 8.828065 9.150235 4.584203 + 24 C 8.054143 9.128105 11.057095 11.386783 7.204852 + 25 H 8.433581 9.450901 11.096460 11.318913 7.766388 + 26 H 7.917780 9.001410 11.119028 11.533141 6.944114 + 27 H 9.117714 10.134725 12.103195 12.468139 8.249018 + 28 C 4.475022 5.999816 6.475598 5.795999 4.632759 + 29 C 3.556316 4.791933 5.492756 5.312681 3.679920 + 30 C 3.503760 4.284602 4.511393 4.450857 3.929412 + 31 C 4.378053 5.166421 4.721386 4.097081 5.010454 + 32 C 5.155337 6.305439 5.829439 4.693020 5.753520 + 33 C 5.172898 6.642500 6.604784 5.508961 5.566601 + 34 H 4.960547 6.627164 7.338838 6.659736 4.929531 + 35 H 3.279286 3.522123 3.910283 4.438094 3.679557 + 36 H 4.789217 5.206780 4.325676 3.792857 5.533098 + 37 H 6.046297 7.639428 7.545481 6.219296 6.417258 + 38 S 3.464980 4.482848 5.949995 6.336142 3.063773 + 39 C 6.367535 7.434112 6.523098 5.023380 7.076743 + 40 H 6.448770 7.263085 6.032843 4.543385 7.260685 + 41 H 7.261345 8.276512 7.442595 6.073038 7.898538 + 42 H 6.619063 7.892090 6.943190 5.128545 7.346104 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.399552 0.000000 + 13 O 2.822457 1.254938 0.000000 + 14 O 4.601367 1.242730 2.245131 0.000000 + 15 C 2.128938 5.363850 4.874694 6.495597 0.000000 + 16 C 3.120931 5.970690 5.716908 7.009361 1.340799 + 17 C 4.465137 7.441166 7.118998 8.473178 2.397031 + 18 C 5.498692 8.209356 7.953664 9.133785 3.536989 + 19 C 5.026655 8.251066 7.816864 9.365572 2.949071 + 20 C 6.742688 9.564543 9.252810 10.500180 4.691674 + 21 H 5.520733 7.873553 7.723004 8.692163 3.810081 + 22 C 6.367738 9.603941 9.139782 10.705904 4.270283 + 23 H 4.641306 7.941802 7.461893 9.112165 2.769501 + 24 C 7.121004 10.199538 9.791432 11.224553 4.993756 + 25 H 7.581604 10.232649 9.963842 11.096311 5.600344 + 26 H 6.979563 10.297795 9.776483 11.441082 4.962911 + 27 H 8.174751 11.272188 10.842610 12.294740 6.047982 + 28 C 3.564278 4.599368 4.653603 5.218781 3.453957 + 29 C 3.630947 4.686546 4.961081 5.351492 3.449244 + 30 C 4.388728 4.488547 5.103026 4.912900 4.645227 + 31 C 4.970732 4.181836 4.943339 4.272300 5.577942 + 32 C 4.926911 4.071508 4.624884 4.087669 5.595514 + 33 C 4.251165 4.282919 4.463216 4.603164 4.631746 + 34 H 3.493872 5.171340 4.971526 5.906376 2.941421 + 35 H 4.888970 4.990585 5.701625 5.413562 5.088074 + 36 H 5.793945 4.501948 5.454108 4.355955 6.538784 + 37 H 4.658466 4.669028 4.653975 4.922023 5.047519 + 38 S 3.862826 5.822043 5.951841 6.679857 2.891364 + 39 C 6.059161 4.495898 5.116644 4.104519 6.941965 + 40 H 6.568273 4.570568 5.406048 3.970226 7.592260 + 41 H 6.874325 5.560959 6.105594 5.178089 7.533018 + 42 H 5.912878 4.149803 4.617772 3.691766 6.986212 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499914 0.000000 + 18 C 2.528126 1.398965 0.000000 + 19 C 2.509964 1.397569 2.404574 0.000000 + 20 C 3.803342 2.422447 1.389183 2.776368 0.000000 + 21 H 2.737205 2.152787 1.084949 3.389887 2.145194 + 22 C 3.794079 2.424430 2.778892 1.391431 2.404710 + 23 H 2.697054 2.144570 3.385514 1.084431 3.860781 + 24 C 4.304085 2.804971 2.412847 2.411432 1.392796 + 25 H 4.670517 3.401777 2.144493 3.861273 1.084924 + 26 H 4.655777 3.403372 3.863772 2.146898 3.390554 + 27 H 5.388696 3.889677 3.395866 3.395761 2.153204 + 28 C 3.161715 4.208253 4.315620 5.495635 5.633551 + 29 C 2.851765 4.011634 4.254661 5.273700 5.620972 + 30 C 4.101246 5.286850 5.514785 6.504133 6.852151 + 31 C 5.217582 6.422411 6.565847 7.677164 7.892207 + 32 C 5.413292 6.569592 6.632287 7.851196 7.928137 + 33 C 4.517630 5.573563 5.606790 6.847425 6.872547 + 34 H 2.738837 3.572296 3.647180 4.820645 4.904664 + 35 H 4.438982 5.575078 5.864815 6.699433 7.161136 + 36 H 6.171017 7.386410 7.536695 8.617497 8.850851 + 37 H 5.089457 6.029260 5.993312 7.260531 7.169728 + 38 S 1.806455 2.748026 3.199789 3.888899 4.516354 + 39 C 6.864597 8.007812 8.019592 9.285738 9.276351 + 40 H 7.491903 8.700994 8.770425 9.964228 10.056190 + 41 H 7.350168 8.354989 8.185732 9.682468 9.360860 + 42 H 7.109051 8.282340 8.377410 9.498719 9.631331 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863825 0.000000 + 23 H 4.283502 2.152181 0.000000 + 24 C 3.393513 1.390620 3.395123 0.000000 + 25 H 2.464233 3.389657 4.945682 2.151678 0.000000 + 26 H 4.948705 1.084918 2.475162 2.150619 4.289827 + 27 H 4.288329 2.152075 4.293191 1.084707 2.481478 + 28 C 3.633677 6.584594 5.809417 6.647115 6.037603 + 29 C 3.642242 6.428802 5.519688 6.579714 6.099283 + 30 C 4.852179 7.672155 6.678441 7.827812 7.272356 + 31 C 5.803240 8.840101 7.857436 8.939541 8.227643 + 32 C 5.827367 8.975506 8.080172 9.013841 8.210776 + 33 C 4.843431 7.920757 7.134009 7.935753 7.173741 + 34 H 3.071852 5.834320 5.203985 5.873183 5.338308 + 35 H 5.286140 7.859596 6.817997 8.066647 7.609869 + 36 H 6.768843 9.789008 8.761399 9.897990 9.166396 + 37 H 5.247444 8.262571 7.574941 8.226252 7.414858 + 38 S 2.929737 5.028833 4.147499 5.290699 5.158646 + 39 C 7.176813 10.393553 9.508385 10.393619 9.489364 + 40 H 7.935968 11.115386 10.132538 11.161314 10.291101 + 41 H 7.262076 10.697411 10.012945 10.557263 9.449588 + 42 H 7.601179 10.624798 9.662369 10.688250 9.889928 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.481972 0.000000 + 28 C 7.561628 7.657123 0.000000 + 29 C 7.384952 7.617411 1.393482 0.000000 + 30 C 8.607343 8.853017 2.406076 1.394750 0.000000 + 31 C 9.795269 9.953857 2.773202 2.412138 1.389302 + 32 C 9.949098 10.009242 2.429362 2.813615 2.427049 + 33 C 8.895381 8.917514 1.389413 2.409786 2.770413 + 34 H 6.805770 6.863488 1.084789 2.153888 3.392973 + 35 H 8.749795 9.079263 3.394662 2.157638 1.085415 + 36 H 10.731407 10.907282 3.858794 3.389580 2.138476 + 37 H 9.224354 9.164304 2.139538 3.388185 3.856247 + 38 S 5.941305 6.333645 2.800085 1.781845 2.721534 + 39 C 11.368457 11.366895 3.809624 4.318415 3.808373 + 40 H 12.078366 12.152178 4.580345 4.824229 4.021554 + 41 H 11.709662 11.478690 4.207242 4.812815 4.385148 + 42 H 11.563659 11.665713 4.115506 4.825480 4.500762 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394947 0.000000 + 33 C 2.390926 1.396060 0.000000 + 34 H 3.857942 3.406598 2.146139 0.000000 + 35 H 2.143350 3.403032 3.855692 4.297687 0.000000 + 36 H 1.085665 2.150026 3.379814 4.943560 2.450970 + 37 H 3.378703 2.149356 1.085889 2.457027 4.941532 + 38 S 4.027812 4.593587 4.080220 2.968716 2.838613 + 39 C 2.525432 1.504802 2.525702 4.671200 4.668122 + 40 H 2.637819 2.156388 3.423345 5.530983 4.689423 + 41 H 3.166380 2.149940 2.920944 4.981873 5.248285 + 42 H 3.319541 2.158307 2.772618 4.833016 5.409885 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283060 0.000000 + 38 S 4.859131 4.939166 0.000000 + 39 C 2.730747 2.727756 6.098107 0.000000 + 40 H 2.393489 3.773153 6.562118 1.092257 0.000000 + 41 H 3.361385 2.932562 6.559819 1.094919 1.767286 + 42 H 3.603854 2.645444 6.590980 1.093116 1.773444 + 41 42 + 41 H 0.000000 + 42 H 1.760543 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.864028 -1.079785 3.057594 + 2 6 0 -3.186238 -0.692357 2.868017 + 3 6 0 -3.704313 -0.605625 1.582415 + 4 6 0 -2.923438 -0.886273 0.460083 + 5 6 0 -1.593949 -1.238970 0.680291 + 6 6 0 -1.061870 -1.360615 1.957849 + 7 1 0 -1.452414 -1.165338 4.057304 + 8 1 0 -3.815129 -0.467166 3.722712 + 9 1 0 -4.736586 -0.318225 1.418260 + 10 1 0 -0.026020 -1.643924 2.103045 + 11 53 0 -0.251185 -1.613235 -0.955416 + 12 6 0 -3.562448 -0.843840 -0.932562 + 13 8 0 -2.930713 -1.455326 -1.828032 + 14 8 0 -4.640203 -0.233916 -1.036567 + 15 6 0 1.789934 -1.078491 -0.672121 + 16 6 0 2.264623 -0.146008 0.166264 + 17 6 0 3.749703 0.057327 0.112087 + 18 6 0 4.304804 1.330636 -0.054199 + 19 6 0 4.609145 -1.041799 0.192591 + 20 6 0 5.679867 1.494849 -0.164042 + 21 1 0 3.653467 2.196617 -0.108529 + 22 6 0 5.986892 -0.876661 0.089538 + 23 1 0 4.186880 -2.030078 0.337466 + 24 6 0 6.527114 0.391667 -0.093017 + 25 1 0 6.092324 2.488042 -0.307244 + 26 1 0 6.638371 -1.741768 0.154446 + 27 1 0 7.600892 0.522298 -0.173793 + 28 6 0 0.104101 1.931418 -0.840160 + 29 6 0 0.105067 1.680512 0.530547 + 30 6 0 -0.988842 2.079718 1.298223 + 31 6 0 -2.071112 2.707978 0.694783 + 32 6 0 -2.097196 2.946425 -0.679385 + 33 6 0 -0.992342 2.545520 -1.432748 + 34 1 0 0.948880 1.630502 -1.450542 + 35 1 0 -1.007164 1.892558 2.367223 + 36 1 0 -2.915725 3.007138 1.307807 + 37 1 0 -0.985663 2.718192 -2.504800 + 38 16 0 1.475624 0.928396 1.385452 + 39 6 0 -3.273193 3.625289 -1.327925 + 40 1 0 -4.123583 3.683021 -0.644896 + 41 1 0 -3.012588 4.646349 -1.625196 + 42 1 0 -3.589471 3.097386 -2.231357 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2641470 0.1127591 0.1012607 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.8473243453 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.8104094890 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.8049621431 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.14D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 9.08D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999146 0.041215 0.001464 -0.002330 Ang= 4.73 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37743627. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3525. + Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2709 839. + Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3525. + Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3502 598. + Error on total polarization charges = 0.06430 + SCF Done: E(RwB97XD) = -8316.25167804 A.U. after 16 cycles + NFock= 16 Conv=0.65D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.42 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000394161 -0.000341871 -0.000181404 + 2 6 0.000169838 -0.000209643 -0.000181569 + 3 6 -0.000032038 0.000336990 0.000347752 + 4 6 0.000336024 -0.000565501 0.000055874 + 5 6 -0.000088584 0.000186878 0.000457316 + 6 6 0.001066157 0.001078047 0.001042233 + 7 1 0.000070058 0.000089913 0.000008247 + 8 1 -0.000028169 -0.000047839 -0.000116669 + 9 1 0.000087713 0.000152732 0.000093901 + 10 1 -0.000531699 -0.000300735 -0.000616291 + 11 53 -0.000662337 0.000354767 0.000269457 + 12 6 -0.000284178 0.000763360 0.001152327 + 13 8 0.000424823 -0.000602052 -0.000979239 + 14 8 -0.000573514 0.000158432 -0.000655779 + 15 6 0.000151684 -0.000712958 0.000229407 + 16 6 0.000669138 0.000056756 -0.000241030 + 17 6 -0.000168548 0.000125803 0.000177203 + 18 6 -0.000175608 0.000019239 0.000246463 + 19 6 0.000092523 0.000252356 -0.000249457 + 20 6 0.000096479 0.000076362 0.000105781 + 21 1 -0.000034718 0.000016465 -0.000066036 + 22 6 0.000016590 0.000075891 -0.000174269 + 23 1 0.000358793 -0.000147229 0.000087190 + 24 6 -0.000014814 -0.000143446 0.000054767 + 25 1 -0.000043862 0.000014943 0.000026445 + 26 1 0.000000354 -0.000063927 0.000107315 + 27 1 0.000004090 -0.000000118 0.000019743 + 28 6 -0.000357706 0.000210845 -0.000401296 + 29 6 -0.000299360 -0.000432007 0.001120131 + 30 6 0.000371227 -0.000116676 -0.000364244 + 31 6 0.000448902 0.000568516 0.000411547 + 32 6 -0.000890038 -0.000924831 0.000550121 + 33 6 0.000381829 -0.000064448 0.000211981 + 34 1 -0.000205400 -0.000014973 0.000119147 + 35 1 0.000031189 -0.000419860 -0.000740772 + 36 1 -0.000219786 -0.000112316 -0.000182383 + 37 1 0.000076318 0.000004191 -0.000137410 + 38 16 -0.000309693 0.000172670 -0.001191508 + 39 6 0.000612076 0.000850330 -0.000077727 + 40 1 0.000013789 -0.000144048 -0.000333742 + 41 1 -0.000145071 0.000261553 0.000133783 + 42 1 -0.000020309 -0.000462562 -0.000137308 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001191508 RMS 0.000409526 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006750090 RMS 0.000842914 + Search for a local minimum. + Step number 63 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 19 45 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 + DE= 1.00D-04 DEPred=-6.46D-05 R=-1.55D+00 + Trust test=-1.55D+00 RLast= 6.15D-01 DXMaxT set to 5.00D-02 + ITU= -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 + ITU= 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 + ITU= 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 + ITU= 0 1 0 + Eigenvalues --- 0.00003 0.00204 0.00364 0.00813 0.01146 + Eigenvalues --- 0.01407 0.01538 0.01640 0.01730 0.01760 + Eigenvalues --- 0.01786 0.01827 0.01874 0.01982 0.02106 + Eigenvalues --- 0.02211 0.02254 0.02295 0.02351 0.02433 + Eigenvalues --- 0.02456 0.02548 0.02560 0.02652 0.02688 + Eigenvalues --- 0.02791 0.02834 0.02890 0.02927 0.02954 + Eigenvalues --- 0.02963 0.03200 0.03488 0.04618 0.05656 + Eigenvalues --- 0.05688 0.07568 0.10528 0.10700 0.10950 + Eigenvalues --- 0.11165 0.11220 0.11372 0.11592 0.11742 + Eigenvalues --- 0.11882 0.12149 0.12232 0.12244 0.12387 + Eigenvalues --- 0.12471 0.12621 0.12716 0.12907 0.14055 + Eigenvalues --- 0.14951 0.14999 0.16735 0.17346 0.18557 + Eigenvalues --- 0.18723 0.18986 0.19120 0.19321 0.19354 + Eigenvalues --- 0.19497 0.19576 0.19643 0.20509 0.20811 + Eigenvalues --- 0.21668 0.22241 0.24348 0.24979 0.26125 + Eigenvalues --- 0.27621 0.28987 0.29915 0.30099 0.32258 + Eigenvalues --- 0.32983 0.33887 0.34163 0.34738 0.35699 + Eigenvalues --- 0.35989 0.36027 0.36088 0.36107 0.36145 + Eigenvalues --- 0.36192 0.36233 0.36272 0.36316 0.36418 + Eigenvalues --- 0.36459 0.36964 0.37574 0.39452 0.40250 + Eigenvalues --- 0.42217 0.42345 0.42570 0.43042 0.43816 + Eigenvalues --- 0.47325 0.47594 0.47797 0.47894 0.48019 + Eigenvalues --- 0.48366 0.51655 0.51733 0.51845 0.54250 + Eigenvalues --- 0.55165 0.64235 0.76863 0.85027 1.80522 + Eigenvalue 1 is 2.97D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42821 -0.42707 -0.41038 -0.39590 -0.39476 + D93 D85 D89 D83 D88 + 1 -0.37807 0.04114 -0.04044 0.03959 -0.03926 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 + RFO step: Lambda=-3.73519323D-04. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 24 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.33343 0.00000 0.40924 0.00000 0.00000 + En-DIIS coefs: 0.25733 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.02417937 RMS(Int)= 0.00021597 + Iteration 2 RMS(Cart)= 0.00032518 RMS(Int)= 0.00000356 + Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000356 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62820 0.00005 -0.00007 0.00000 -0.00007 2.62813 + R2 2.62649 0.00000 0.00017 0.00000 0.00017 2.62666 + R3 2.04943 -0.00001 -0.00001 0.00000 -0.00001 2.04942 + R4 2.62440 0.00009 0.00032 0.00000 0.00032 2.62472 + R5 2.04991 -0.00007 -0.00008 0.00000 -0.00008 2.04984 + R6 2.63761 0.00004 -0.00034 0.00000 -0.00034 2.63727 + R7 2.04853 -0.00005 0.00009 0.00000 0.00009 2.04862 + R8 2.63237 -0.00016 -0.00062 0.00000 -0.00062 2.63176 + R9 2.89665 0.00072 0.00014 0.00000 0.00014 2.89678 + R10 2.62533 -0.00011 -0.00021 0.00000 -0.00021 2.62512 + R11 4.06121 -0.00001 -0.00019 0.00000 -0.00019 4.06102 + R12 2.04783 -0.00042 -0.00116 0.00000 -0.00116 2.04667 + R13 4.02311 0.00003 0.00335 0.00000 0.00335 4.02646 + R14 2.37149 0.00108 0.00177 0.00000 0.00177 2.37326 + R15 2.34842 0.00044 -0.00037 0.00000 -0.00037 2.34805 + R16 2.53374 -0.00078 -0.00022 0.00000 -0.00022 2.53352 + R17 2.83443 0.00018 -0.00008 0.00000 -0.00008 2.83435 + R18 3.41371 -0.00076 -0.00026 0.00000 -0.00026 3.41345 + R19 2.64366 0.00009 0.00039 0.00000 0.00039 2.64405 + R20 2.64102 0.00035 0.00038 0.00000 0.00038 2.64141 + R21 2.62518 0.00002 0.00012 0.00000 0.00012 2.62530 + R22 2.05026 0.00001 -0.00015 0.00000 -0.00015 2.05011 + R23 2.62942 0.00002 -0.00004 0.00000 -0.00004 2.62938 + R24 2.04928 -0.00001 0.00007 0.00000 0.00007 2.04935 + R25 2.63200 0.00002 -0.00004 0.00000 -0.00004 2.63197 + R26 2.05021 0.00001 -0.00002 0.00000 -0.00002 2.05019 + R27 2.62789 -0.00004 -0.00012 0.00000 -0.00012 2.62777 + R28 2.05020 0.00000 0.00001 0.00000 0.00001 2.05020 + R29 2.04980 0.00000 -0.00001 0.00000 -0.00001 2.04979 + R30 2.63330 -0.00003 0.00107 0.00000 0.00107 2.63437 + R31 2.62561 -0.00060 -0.00187 0.00000 -0.00187 2.62374 + R32 2.04995 -0.00023 -0.00011 0.00000 -0.00011 2.04984 + R33 2.63570 -0.00068 -0.00198 0.00000 -0.00198 2.63371 + R34 3.36720 -0.00029 -0.00136 0.00000 -0.00136 3.36584 + R35 2.62540 0.00031 0.00117 0.00000 0.00117 2.62657 + R36 2.05114 -0.00031 -0.00074 0.00000 -0.00074 2.05040 + R37 2.63607 -0.00005 -0.00092 0.00000 -0.00092 2.63515 + R38 2.05161 0.00006 0.00012 0.00000 0.00012 2.05173 + R39 2.63817 0.00010 0.00152 0.00000 0.00152 2.63969 + R40 2.84366 -0.00008 -0.00022 0.00000 -0.00022 2.84344 + R41 2.05203 0.00010 0.00030 0.00000 0.00030 2.05233 + R42 2.06407 -0.00016 -0.00020 0.00000 -0.00020 2.06387 + R43 2.06910 0.00026 -0.00011 0.00000 -0.00011 2.06899 + R44 2.06569 0.00016 0.00074 0.00000 0.00074 2.06643 + A1 2.09107 -0.00001 0.00015 0.00000 0.00015 2.09122 + A2 2.10418 0.00007 0.00014 0.00000 0.00014 2.10432 + A3 2.08793 -0.00006 -0.00029 0.00000 -0.00029 2.08764 + A4 2.09235 0.00020 0.00105 0.00000 0.00106 2.09341 + A5 2.09623 -0.00005 -0.00024 0.00000 -0.00024 2.09599 + A6 2.09455 -0.00015 -0.00082 0.00000 -0.00082 2.09374 + A7 2.12128 -0.00022 -0.00126 0.00000 -0.00125 2.12003 + A8 2.10827 0.00009 -0.00001 0.00000 -0.00001 2.10826 + A9 2.05363 0.00013 0.00126 0.00000 0.00125 2.05488 + A10 2.04626 -0.00011 -0.00018 0.00000 -0.00017 2.04609 + A11 2.08491 0.00083 0.00290 0.00000 0.00290 2.08781 + A12 2.15138 -0.00073 -0.00274 0.00000 -0.00274 2.14864 + A13 2.13303 0.00043 0.00180 0.00000 0.00180 2.13483 + A14 2.11776 -0.00060 -0.00406 0.00000 -0.00406 2.11370 + A15 2.03238 0.00017 0.00225 0.00000 0.00225 2.03464 + A16 2.08162 -0.00029 -0.00169 0.00000 -0.00168 2.07994 + A17 2.09265 0.00057 0.00285 0.00000 0.00287 2.09551 + A18 2.10854 -0.00027 -0.00091 0.00000 -0.00089 2.10765 + A19 2.04205 -0.00240 0.00069 0.00000 0.00069 2.04274 + A20 2.00970 -0.00089 -0.00319 0.00000 -0.00319 2.00652 + A21 2.03886 0.00129 0.00333 0.00000 0.00333 2.04219 + A22 2.23445 -0.00042 -0.00025 0.00000 -0.00024 2.23421 + A23 2.21096 -0.00675 -0.00515 0.00000 -0.00515 2.20581 + A24 2.00670 0.00383 0.00629 0.00000 0.00629 2.01299 + A25 2.31994 -0.00450 -0.00452 0.00000 -0.00452 2.31543 + A26 1.95648 0.00067 -0.00175 0.00000 -0.00175 1.95473 + A27 2.11829 -0.00108 -0.00245 0.00000 -0.00245 2.11585 + A28 2.09460 0.00124 0.00334 0.00000 0.00334 2.09794 + A29 2.06991 -0.00015 -0.00082 0.00000 -0.00082 2.06909 + A30 2.10569 0.00014 0.00062 0.00000 0.00062 2.10631 + A31 2.08774 -0.00009 -0.00011 0.00000 -0.00011 2.08763 + A32 2.08970 -0.00004 -0.00051 0.00000 -0.00051 2.08919 + A33 2.10750 -0.00004 0.00020 0.00000 0.00020 2.10770 + A34 2.07712 0.00038 0.00228 0.00000 0.00229 2.07940 + A35 2.09857 -0.00034 -0.00250 0.00000 -0.00250 2.09607 + A36 2.09956 -0.00005 -0.00008 0.00000 -0.00008 2.09948 + A37 2.08858 -0.00003 -0.00046 0.00000 -0.00046 2.08812 + A38 2.09505 0.00008 0.00054 0.00000 0.00054 2.09558 + A39 2.09743 0.00008 0.00043 0.00000 0.00043 2.09786 + A40 2.08922 -0.00006 -0.00067 0.00000 -0.00067 2.08856 + A41 2.09653 -0.00001 0.00022 0.00000 0.00022 2.09675 + A42 2.08609 0.00003 -0.00031 0.00000 -0.00031 2.08578 + A43 2.09785 -0.00002 0.00014 0.00000 0.00014 2.09799 + A44 2.09922 -0.00001 0.00017 0.00000 0.00017 2.09940 + A45 2.09400 -0.00002 -0.00041 0.00000 -0.00041 2.09359 + A46 2.09785 0.00006 -0.00038 0.00000 -0.00038 2.09747 + A47 2.09113 -0.00003 0.00079 0.00000 0.00079 2.09191 + A48 2.08212 0.00001 0.00007 0.00000 0.00008 2.08219 + A49 2.15134 0.00013 -0.00145 0.00000 -0.00145 2.14989 + A50 2.04880 -0.00013 0.00107 0.00000 0.00107 2.04987 + A51 2.09594 0.00020 0.00072 0.00000 0.00072 2.09666 + A52 2.10130 -0.00047 -0.00216 0.00000 -0.00215 2.09915 + A53 2.08588 0.00027 0.00128 0.00000 0.00129 2.08716 + A54 2.11735 -0.00025 -0.00069 0.00000 -0.00069 2.11665 + A55 2.07761 0.00027 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0.000000 + 18 C 2.526530 1.399171 0.000000 + 19 C 2.512516 1.397772 2.404337 0.000000 + 20 C 3.802759 2.423110 1.389247 2.776421 0.000000 + 21 H 2.734287 2.152840 1.084871 3.389700 2.144878 + 22 C 3.795958 2.424723 2.778402 1.391407 2.404417 + 23 H 2.703531 2.146194 3.386339 1.084469 3.860858 + 24 C 4.305031 2.805779 2.412831 2.411656 1.392776 + 25 H 4.668928 3.402138 2.144263 3.861315 1.084915 + 26 H 4.657952 3.403379 3.863267 2.146473 3.390407 + 27 H 5.389675 3.890483 3.395921 3.395965 2.153268 + 28 C 3.169689 4.201506 4.292291 5.493816 5.606178 + 29 C 2.854918 4.007564 4.237158 5.275946 5.601699 + 30 C 4.101433 5.282891 5.497682 6.507581 6.832934 + 31 C 5.221876 6.418199 6.544679 7.680839 7.866619 + 32 C 5.420517 6.563559 6.606962 7.852129 7.896432 + 33 C 4.525726 5.565581 5.579662 6.844929 6.838931 + 34 H 2.747812 3.563982 3.624046 4.815067 4.877487 + 35 H 4.431632 5.570903 5.853461 6.701951 7.149847 + 36 H 6.173947 7.383121 7.517647 8.622406 8.827648 + 37 H 5.098921 6.020321 5.964769 7.255786 7.132873 + 38 S 1.806319 2.746274 3.186853 3.894447 4.503843 + 39 C 6.869825 7.998976 7.991188 9.283338 9.239952 + 40 H 7.503838 8.697612 8.742554 9.970667 10.019478 + 41 H 7.351222 8.339314 8.150951 9.669889 9.314923 + 42 H 7.107692 8.271914 8.354136 9.493267 9.603443 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863255 0.000000 + 23 H 4.284847 2.150677 0.000000 + 24 C 3.393235 1.390554 3.394324 0.000000 + 25 H 2.463343 3.389620 4.945752 2.151979 0.000000 + 26 H 4.948122 1.084922 2.472190 2.150695 4.290099 + 27 H 4.288082 2.152118 4.291943 1.084704 2.482089 + 28 C 3.601890 6.574675 5.820776 6.626871 6.002098 + 29 C 3.616399 6.425212 5.532857 6.567288 6.073186 + 30 C 4.826660 7.670112 6.692955 7.816078 7.245302 + 31 C 5.772444 8.836039 7.875059 8.922850 8.191468 + 32 C 5.792357 8.966822 8.096822 8.991202 8.167156 + 33 C 4.807341 7.908358 7.146928 7.910371 7.129226 + 34 H 3.043052 5.820975 5.210548 5.851428 5.304985 + 35 H 5.268906 7.859910 6.827537 8.060866 7.593587 + 36 H 6.740708 9.786922 8.779621 9.883552 9.132726 + 37 H 5.211299 8.246794 7.586228 8.197030 7.366485 + 38 S 2.909705 5.030023 4.161449 5.284475 5.141233 + 39 C 7.139784 10.380619 9.522457 10.365915 9.440096 + 40 H 7.896088 11.109757 10.158769 11.136621 10.238042 + 41 H 7.221756 10.672241 10.016252 10.517560 9.390631 + 42 H 7.571868 10.612714 9.669623 10.666598 9.853546 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482274 0.000000 + 28 C 7.555033 7.634301 0.000000 + 29 C 7.384287 7.603154 1.394050 0.000000 + 30 C 8.608647 8.839191 2.405715 1.393702 0.000000 + 31 C 9.795488 9.933888 2.773674 2.412265 1.389920 + 32 C 9.944931 9.982508 2.429596 2.813513 2.426689 + 33 C 8.887068 8.888306 1.388425 2.409137 2.769516 + 34 H 6.795168 6.839658 1.084728 2.154117 3.392275 + 35 H 8.752407 9.072585 3.393198 2.155069 1.085024 + 36 H 10.733638 10.889648 3.859327 3.389909 2.139753 + 37 H 9.212596 9.130587 2.138528 3.387733 3.855493 + 38 S 5.944738 6.326299 2.798840 1.781127 2.720910 + 39 C 11.360118 11.334256 3.806923 4.318167 3.810780 + 40 H 12.079184 12.121623 4.581368 4.826637 4.024906 + 41 H 11.687585 11.432598 4.198153 4.818347 4.404718 + 42 H 11.555220 11.641281 4.112917 4.815759 4.485853 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394459 0.000000 + 33 C 2.391027 1.396864 0.000000 + 34 H 3.858357 3.407113 2.145681 0.000000 + 35 H 2.144371 3.402752 3.854264 4.295508 0.000000 + 36 H 1.085729 2.149330 3.379923 4.944028 2.453698 + 37 H 3.378826 2.150107 1.086046 2.456438 4.940201 + 38 S 4.027623 4.592509 4.078011 2.966785 2.836901 + 39 C 2.528864 1.504686 2.522508 4.667679 4.672204 + 40 H 2.640098 2.156196 3.423685 5.531860 4.694014 + 41 H 3.188989 2.152781 2.904930 4.966087 5.277451 + 42 H 3.305715 2.154629 2.776482 4.833830 5.390466 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283109 0.000000 + 38 S 4.859662 4.936885 0.000000 + 39 C 2.736264 2.722096 6.097048 0.000000 + 40 H 2.395459 3.772079 6.564638 1.092151 0.000000 + 41 H 3.396829 2.899273 6.563311 1.094863 1.768768 + 42 H 3.585461 2.659718 6.580910 1.093510 1.771129 + 41 42 + 41 H 0.000000 + 42 H 1.762727 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.875208 -1.093864 3.055780 + 2 6 0 -3.191768 -0.689341 2.862896 + 3 6 0 -3.704009 -0.586607 1.575955 + 4 6 0 -2.923027 -0.874729 0.455817 + 5 6 0 -1.597833 -1.239786 0.679675 + 6 6 0 -1.069716 -1.372093 1.957697 + 7 1 0 -1.469238 -1.191561 4.056678 + 8 1 0 -3.821983 -0.463669 3.716436 + 9 1 0 -4.731550 -0.283448 1.410153 + 10 1 0 -0.040202 -1.675416 2.102946 + 11 53 0 -0.258281 -1.616704 -0.957922 + 12 6 0 -3.554243 -0.827978 -0.940320 + 13 8 0 -2.938308 -1.475787 -1.822474 + 14 8 0 -4.611254 -0.185964 -1.060484 + 15 6 0 1.789012 -1.099395 -0.673472 + 16 6 0 2.264744 -0.167380 0.164656 + 17 6 0 3.748046 0.048084 0.109797 + 18 6 0 4.290001 1.329797 -0.035716 + 19 6 0 4.619823 -1.042759 0.171721 + 20 6 0 5.663358 1.511032 -0.140849 + 21 1 0 3.629618 2.189519 -0.077147 + 22 6 0 5.995721 -0.860692 0.072875 + 23 1 0 4.211124 -2.038584 0.303518 + 24 6 0 6.522626 0.416256 -0.086553 + 25 1 0 6.064501 2.511171 -0.266740 + 26 1 0 6.656259 -1.719687 0.126475 + 27 1 0 7.595101 0.559993 -0.162177 + 28 6 0 0.116369 1.939763 -0.831017 + 29 6 0 0.104642 1.662186 0.535068 + 30 6 0 -0.994199 2.048815 1.300229 + 31 6 0 -2.067369 2.698352 0.701660 + 32 6 0 -2.080207 2.964990 -0.667010 + 33 6 0 -0.970682 2.572213 -1.419278 + 34 1 0 0.964006 1.644584 -1.440129 + 35 1 0 -1.026695 1.827125 2.361867 + 36 1 0 -2.918223 2.985048 1.312118 + 37 1 0 -0.954536 2.765009 -2.487953 + 38 16 0 1.470746 0.899931 1.386622 + 39 6 0 -3.246553 3.655570 -1.320322 + 40 1 0 -4.093208 3.737002 -0.635239 + 41 1 0 -2.971874 4.666397 -1.638921 + 42 1 0 -3.576792 3.112337 -2.210043 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2635387 0.1130175 0.1013450 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3362.2079926545 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3362.1709720932 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3362.1655460922 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.16D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.96D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999997 -0.002214 0.000503 0.000732 Ang= -0.27 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37850112. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2536. + Iteration 1 A*A^-1 deviation from orthogonality is 7.05D-15 for 2536 2328. + Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3528. + Iteration 1 A^-1*A deviation from orthogonality is 4.63D-15 for 3041 2536. + Error on total polarization charges = 0.06433 + SCF Done: E(RwB97XD) = -8316.25183388 A.U. after 15 cycles + NFock= 15 Conv=0.44D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000117857 -0.000005808 -0.000007021 + 2 6 0.000014155 -0.000134295 -0.000050123 + 3 6 -0.000030205 0.000072266 0.000066404 + 4 6 0.000150269 0.000041742 0.000095084 + 5 6 0.000159558 0.000023693 0.000189219 + 6 6 0.000118324 0.000217309 0.000290342 + 7 1 0.000005472 0.000013712 0.000004318 + 8 1 0.000000109 -0.000012987 -0.000042819 + 9 1 0.000027159 0.000030027 0.000048752 + 10 1 -0.000057652 0.000027236 -0.000214061 + 11 53 -0.000256856 -0.000074852 0.000052519 + 12 6 -0.000124993 0.000152955 0.000409345 + 13 8 0.000065984 -0.000178068 -0.000378542 + 14 8 -0.000335470 -0.000068974 -0.000254239 + 15 6 0.000025420 -0.000234654 -0.000001234 + 16 6 0.000432522 0.000285726 0.000006225 + 17 6 -0.000052858 -0.000025668 0.000047196 + 18 6 -0.000034746 0.000041986 0.000059606 + 19 6 0.000011650 0.000051626 -0.000063006 + 20 6 0.000007963 0.000012982 0.000031381 + 21 1 -0.000023526 -0.000005799 -0.000004715 + 22 6 0.000012639 0.000008200 -0.000026104 + 23 1 0.000086726 -0.000033525 0.000016988 + 24 6 -0.000000213 -0.000020402 -0.000005207 + 25 1 -0.000004660 0.000007035 0.000019950 + 26 1 0.000006889 -0.000013427 0.000029575 + 27 1 0.000003155 0.000001824 0.000006055 + 28 6 0.000015816 -0.000004218 -0.000128807 + 29 6 0.000063426 0.000115546 0.000474827 + 30 6 0.000056202 -0.000156927 -0.000190539 + 31 6 0.000064873 0.000318287 0.000081581 + 32 6 -0.000130418 -0.000350653 0.000124074 + 33 6 0.000055319 -0.000072776 0.000024211 + 34 1 -0.000094986 0.000112254 0.000116948 + 35 1 0.000087288 -0.000020192 -0.000152797 + 36 1 -0.000071699 -0.000074195 -0.000080108 + 37 1 0.000021722 -0.000022314 -0.000046261 + 38 16 -0.000306829 -0.000263612 -0.000487051 + 39 6 0.000177794 0.000152105 -0.000067660 + 40 1 0.000023367 -0.000011515 -0.000039303 + 41 1 -0.000052734 0.000101370 0.000046576 + 42 1 0.000001902 -0.000003017 -0.000001575 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000487051 RMS 0.000141035 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001354593 RMS 0.000219595 + Search for a local minimum. + Step number 64 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 18 19 45 + 48 49 50 51 52 + 53 54 55 56 57 + 58 59 60 61 62 + 63 64 + DE= -1.56D-04 DEPred=-1.63D-04 R= 9.58D-01 + TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4090D-02 4.0999D-01 + Trust test= 9.58D-01 RLast= 1.37D-01 DXMaxT set to 8.41D-02 + ITU= 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 + ITU= -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 + ITU= -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 + ITU= 1 0 1 0 + Eigenvalues --- 0.00004 0.00351 0.00577 0.00956 0.01015 + Eigenvalues --- 0.01373 0.01457 0.01626 0.01742 0.01762 + Eigenvalues --- 0.01791 0.01837 0.01856 0.01912 0.02109 + Eigenvalues --- 0.02211 0.02261 0.02325 0.02338 0.02419 + Eigenvalues --- 0.02477 0.02545 0.02571 0.02657 0.02691 + Eigenvalues --- 0.02779 0.02860 0.02887 0.02921 0.02958 + Eigenvalues --- 0.03074 0.03275 0.03515 0.04672 0.05650 + Eigenvalues --- 0.05699 0.07236 0.10486 0.10697 0.10740 + Eigenvalues --- 0.11130 0.11196 0.11247 0.11579 0.11635 + Eigenvalues --- 0.11855 0.12147 0.12228 0.12234 0.12388 + Eigenvalues --- 0.12470 0.12591 0.12721 0.13120 0.13618 + Eigenvalues --- 0.14524 0.15035 0.16822 0.17457 0.18527 + Eigenvalues --- 0.18630 0.18770 0.19097 0.19306 0.19339 + Eigenvalues --- 0.19490 0.19517 0.19694 0.20287 0.20780 + Eigenvalues --- 0.21782 0.22095 0.23433 0.24419 0.26199 + Eigenvalues --- 0.27896 0.28789 0.29976 0.30346 0.32138 + Eigenvalues --- 0.32802 0.33797 0.34174 0.34737 0.35745 + Eigenvalues --- 0.35993 0.36049 0.36101 0.36105 0.36157 + Eigenvalues --- 0.36194 0.36259 0.36295 0.36347 0.36432 + Eigenvalues --- 0.36505 0.37026 0.38853 0.39446 0.40078 + Eigenvalues --- 0.42243 0.42381 0.42534 0.42911 0.43385 + Eigenvalues --- 0.47283 0.47685 0.47779 0.47789 0.48012 + Eigenvalues --- 0.48435 0.51698 0.51726 0.51958 0.54377 + Eigenvalues --- 0.55434 0.65157 0.76732 0.86264 2.09663 + Eigenvalue 1 is 4.28D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42399 -0.42275 -0.40841 -0.39794 -0.39669 + D93 D77 D76 D83 D89 + 1 -0.38235 0.04200 0.04146 0.03283 -0.03216 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 + RFO step: Lambda=-4.39877000D-05. + DidBck=F Rises=F RFO-DIIS coefs: 1.46703 -0.40716 0.01025 -2.00000 0.86848 + RFO-DIIS coefs: 0.58097 0.64669 0.24483 -0.15056 -0.26054 + Iteration 1 RMS(Cart)= 0.04327467 RMS(Int)= 0.00033898 + Iteration 2 RMS(Cart)= 0.00072410 RMS(Int)= 0.00000373 + Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000373 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62813 -0.00004 -0.00013 -0.00001 -0.00015 2.62798 + R2 2.62666 0.00001 0.00019 0.00009 0.00029 2.62695 + R3 2.04942 -0.00000 -0.00001 -0.00000 -0.00001 2.04941 + R4 2.62472 -0.00000 0.00014 0.00007 0.00021 2.62493 + R5 2.04984 -0.00004 -0.00004 -0.00003 -0.00007 2.04977 + R6 2.63727 0.00005 -0.00018 -0.00008 -0.00026 2.63701 + R7 2.04862 -0.00002 0.00001 -0.00001 0.00000 2.04862 + R8 2.63176 0.00025 -0.00012 0.00017 0.00005 2.63181 + R9 2.89678 0.00033 0.00021 0.00009 0.00030 2.89708 + R10 2.62512 -0.00010 -0.00019 -0.00009 -0.00028 2.62484 + R11 4.06102 0.00011 -0.00057 -0.00013 -0.00070 4.06032 + R12 2.04667 -0.00005 -0.00037 0.00016 -0.00021 2.04646 + R13 4.02646 0.00031 0.00614 -0.00016 0.00598 4.03244 + R14 2.37326 0.00038 0.00067 0.00024 0.00091 2.37417 + R15 2.34805 0.00022 -0.00019 0.00007 -0.00012 2.34793 + R16 2.53352 0.00005 0.00047 0.00016 0.00063 2.53415 + R17 2.83435 0.00002 -0.00033 0.00005 -0.00028 2.83407 + R18 3.41345 -0.00025 0.00033 0.00108 0.00141 3.41486 + R19 2.64405 0.00005 0.00016 0.00008 0.00025 2.64430 + R20 2.64141 0.00009 0.00006 0.00004 0.00010 2.64150 + R21 2.62530 -0.00001 -0.00002 -0.00002 -0.00005 2.62525 + R22 2.05011 0.00001 -0.00005 0.00000 -0.00004 2.05006 + R23 2.62938 0.00004 0.00004 0.00004 0.00008 2.62946 + R24 2.04935 -0.00000 0.00002 -0.00000 0.00002 2.04937 + R25 2.63197 0.00001 0.00002 0.00005 0.00007 2.63203 + R26 2.05019 0.00001 -0.00000 0.00001 0.00000 2.05020 + R27 2.62777 0.00001 -0.00008 -0.00001 -0.00009 2.62767 + R28 2.05020 0.00000 -0.00000 0.00001 0.00001 2.05022 + R29 2.04979 0.00000 -0.00000 0.00000 -0.00000 2.04979 + R30 2.63437 -0.00003 0.00112 -0.00019 0.00092 2.63530 + R31 2.62374 -0.00020 -0.00149 0.00021 -0.00128 2.62246 + R32 2.04984 -0.00014 0.00000 -0.00013 -0.00013 2.04971 + R33 2.63371 -0.00024 -0.00162 0.00017 -0.00145 2.63227 + R34 3.36584 -0.00018 -0.00003 -0.00028 -0.00031 3.36553 + R35 2.62657 0.00014 0.00115 -0.00019 0.00097 2.62753 + R36 2.05040 -0.00009 -0.00019 -0.00005 -0.00024 2.05016 + R37 2.63515 -0.00008 -0.00110 0.00006 -0.00104 2.63411 + R38 2.05173 0.00001 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--------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.394006 -2.913628 2.192013 + 2 6 0 -2.747256 -2.612538 2.301647 + 3 6 0 -3.397713 -1.954515 1.265608 + 4 6 0 -2.721717 -1.577920 0.104368 + 5 6 0 -1.359262 -1.859393 0.040468 + 6 6 0 -0.691284 -2.534442 1.054104 + 7 1 0 -0.879615 -3.439353 2.988980 + 8 1 0 -3.297888 -2.899801 3.190936 + 9 1 0 -4.454403 -1.721851 1.332755 + 10 1 0 0.364859 -2.757592 0.967330 + 11 53 0 -0.180798 -1.249508 -1.649464 + 12 6 0 -3.496933 -0.929840 -1.048598 + 13 8 0 -2.934637 -1.001027 -2.169845 + 14 8 0 -4.600688 -0.427919 -0.777418 + 15 6 0 1.857422 -0.748345 -1.264869 + 16 6 0 2.350589 -0.289991 -0.105119 + 17 6 0 3.807491 0.065592 -0.118138 + 18 6 0 4.255119 1.304352 0.354245 + 19 6 0 4.747194 -0.831127 -0.634630 + 20 6 0 5.600605 1.644058 0.289396 + 21 1 0 3.541817 2.010332 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1.395448 0.000000 + 5 C 2.396198 2.758022 2.380189 1.392693 0.000000 + 6 C 1.390122 2.406135 2.775934 2.437128 1.389008 + 7 H 1.084500 2.155024 3.393460 3.896057 3.379358 + 8 H 2.150071 1.084689 2.147188 3.406794 3.842677 + 9 H 3.394804 2.155558 1.084083 2.128815 3.356907 + 10 H 2.148907 3.389204 3.858867 3.415155 2.153701 + 11 I 4.358683 4.904675 4.398093 3.104843 2.148629 + 12 C 4.342728 3.823301 2.532855 1.533068 2.572892 + 13 O 5.005736 4.756713 3.595263 2.355882 2.846766 + 14 O 5.027831 4.205760 2.819859 2.372885 3.636605 + 15 C 5.216346 6.115416 5.956056 4.850930 3.644913 + 16 C 5.116862 6.097112 6.139423 5.237455 4.030784 + 17 C 6.424026 7.482810 7.609898 6.736556 5.515982 + 18 C 7.285696 8.256371 8.367595 7.552892 6.452055 + 19 C 7.073970 8.243903 8.438745 7.542443 6.229117 + 20 C 8.562536 9.584078 9.740249 8.926165 7.795889 + 21 H 7.116231 7.954939 8.007904 7.248821 6.286653 + 22 C 8.383387 9.574006 9.803043 8.919691 7.614600 + 23 H 6.713351 7.921581 8.131500 7.222510 5.864543 + 24 C 9.056982 10.184818 10.394743 9.542616 8.310415 + 25 H 9.302411 10.261202 10.402035 9.626480 8.571566 + 26 H 9.001420 10.239928 10.503880 9.614244 8.273821 + 27 H 10.099543 11.242700 11.473854 10.627310 9.392525 + 28 C 5.379681 5.683646 5.247021 4.405506 3.973431 + 29 C 4.256872 4.698912 4.561327 3.957213 3.373822 + 30 C 3.723915 3.851223 3.767077 3.556442 3.363223 + 31 C 4.514880 4.219527 3.784626 3.658982 3.949917 + 32 C 5.585370 5.288084 4.577451 4.131077 4.471525 + 33 C 5.935499 5.918796 5.237722 4.466489 4.460695 + 34 H 6.044620 6.496454 6.074159 5.094169 4.479910 + 35 H 3.087095 3.301848 3.598792 3.707787 3.457929 + 36 H 4.591637 4.024644 3.640427 3.891238 4.429320 + 37 H 6.909098 6.863593 6.065134 5.191214 5.232105 + 38 S 4.222841 5.126384 5.368867 4.809889 3.788276 + 39 C 6.686413 6.134947 5.246648 4.926818 5.572212 + 40 H 6.564529 5.824786 4.962023 4.925197 5.752689 + 41 H 7.594768 7.101787 6.289349 5.973403 6.524567 + 42 H 7.030162 6.452532 5.388893 4.896018 5.618598 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144314 0.000000 + 8 H 3.390269 2.485950 0.000000 + 9 H 3.859925 4.297907 2.485544 0.000000 + 10 H 1.082942 2.469937 4.287233 4.942832 0.000000 + 11 I 3.036598 5.176768 5.989089 5.232632 3.069148 + 12 C 3.855875 5.426790 4.679104 2.686052 4.724202 + 13 O 4.216377 6.064818 5.698707 3.885548 4.879965 + 14 O 4.803681 6.091049 4.853383 2.479615 5.755709 + 15 C 3.881195 5.729584 7.145641 6.894527 3.353733 + 16 C 3.954029 5.470481 7.041334 7.101101 3.343999 + 17 C 5.326659 6.626295 8.380330 8.576650 4.582610 + 18 C 6.300241 7.470614 9.097782 9.272064 5.657684 + 19 C 5.943917 7.182923 9.145366 9.451634 5.048010 + 20 C 7.591607 8.667300 10.404267 10.654629 6.873656 + 21 H 6.217477 7.361319 8.761875 8.842497 5.732943 + 22 C 7.299616 8.419995 10.446128 10.813024 6.381890 + 23 H 5.546588 6.819235 8.838904 9.167243 4.596213 + 24 C 8.033108 9.097863 11.025473 11.364256 7.189998 + 25 H 8.394873 9.404872 11.043732 11.271235 7.739175 + 26 H 7.915421 8.988599 11.108808 11.534656 6.942742 + 27 H 9.095421 10.099886 12.067106 12.443865 8.232954 + 28 C 4.542261 6.074828 6.550864 5.858936 4.699405 + 29 C 3.569277 4.832534 5.515330 5.301020 3.708275 + 30 C 3.479495 4.317057 4.510124 4.379433 3.932080 + 31 C 4.392754 5.234520 4.771877 4.067205 5.039675 + 32 C 5.216052 6.400529 5.931335 4.756878 5.813311 + 33 C 5.256049 6.740021 6.713766 5.607728 5.642659 + 34 H 5.039253 6.700319 7.418161 6.742787 5.004367 + 35 H 3.173638 3.492881 3.824327 4.276009 3.623172 + 36 H 4.778324 5.263515 4.352827 3.700788 5.544264 + 37 H 6.149567 7.749755 7.677706 6.359002 6.507434 + 38 S 3.437908 4.477563 5.927421 6.295375 3.057928 + 39 C 6.436179 7.545168 6.654688 5.118783 7.140558 + 40 H 6.535398 7.396323 6.189592 4.656641 7.342924 + 41 H 7.331576 8.398211 7.587346 6.173028 7.964091 + 42 H 6.662739 7.972626 7.046179 5.207327 7.383419 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.385259 0.000000 + 13 O 2.813569 1.256359 0.000000 + 14 O 4.579400 1.242473 2.245669 0.000000 + 15 C 2.133874 5.361794 4.883304 6.484402 0.000000 + 16 C 3.116664 5.957607 5.718591 6.985074 1.341015 + 17 C 4.469999 7.430427 7.127654 8.448412 2.404215 + 18 C 5.496764 8.188644 7.961055 9.094325 3.547400 + 19 C 5.048766 8.255104 7.835578 9.357663 2.958857 + 20 C 6.749557 9.548841 9.267939 10.464108 4.706458 + 21 H 5.506335 7.841047 7.722237 8.638758 3.817410 + 22 C 6.393765 9.609171 9.164315 10.696979 4.284238 + 23 H 4.676016 7.959780 7.487175 9.121833 2.779963 + 24 C 7.140329 10.196011 9.814692 11.203008 5.010345 + 25 H 7.583840 10.210288 9.977049 11.050720 5.615155 + 26 H 7.013287 10.311005 9.806294 11.441798 4.976840 + 27 H 8.197262 11.270543 10.869817 12.274091 6.066127 + 28 C 3.606121 4.659106 4.736294 5.251887 3.489854 + 29 C 3.606431 4.658979 4.951666 5.306936 3.450635 + 30 C 4.314496 4.389001 5.022694 4.799847 4.621206 + 31 C 4.913769 4.105086 4.883875 4.172269 5.564062 + 32 C 4.917008 4.091723 4.654370 4.083982 5.602117 + 33 C 4.290222 4.371229 4.569209 4.664939 4.660779 + 34 H 3.583472 5.268761 5.101369 5.974768 3.009318 + 35 H 4.768026 4.820709 5.553163 5.237283 5.036936 + 36 H 5.710690 4.369553 5.343030 4.194127 6.512385 + 37 H 4.732750 4.815172 4.825186 5.042830 5.091937 + 38 S 3.837728 5.781218 5.928676 6.626815 2.887829 + 39 C 6.045022 4.528568 5.149410 4.119581 6.942743 + 40 H 6.568127 4.609775 5.442500 3.990803 7.604916 + 41 H 6.852400 5.590892 6.133939 5.192902 7.526235 + 42 H 5.879986 4.169775 4.636456 3.699254 6.972522 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499723 0.000000 + 18 C 2.525902 1.399301 0.000000 + 19 C 2.513349 1.397823 2.404221 0.000000 + 20 C 3.802471 2.423406 1.389222 2.776449 0.000000 + 21 H 2.733068 2.152813 1.084847 3.389553 2.144780 + 22 C 3.796602 2.424882 2.778205 1.391449 2.404329 + 23 H 2.705722 2.146689 3.386580 1.084478 3.860884 + 24 C 4.305314 2.806132 2.412804 2.411749 1.392813 + 25 H 4.668312 3.402348 2.144179 3.861345 1.084917 + 26 H 4.658746 3.403451 3.863068 2.146411 3.390357 + 27 H 5.389973 3.890835 3.395911 3.396063 2.153323 + 28 C 3.173894 4.190085 4.264040 5.487869 5.574417 + 29 C 2.853341 4.002762 4.227103 5.273667 5.590898 + 30 C 4.092608 5.280153 5.498905 6.504571 6.835606 + 31 C 5.213360 6.413278 6.542215 7.675751 7.865008 + 32 C 5.414603 6.553766 6.592591 7.843741 7.880096 + 33 C 4.525116 5.552404 5.552783 6.835704 6.807442 + 34 H 2.760889 3.548482 3.578576 4.808699 4.827049 + 35 H 4.418168 5.570845 5.864520 6.699588 7.164884 + 36 H 6.162818 7.379776 7.521438 8.617493 8.834139 + 37 H 5.101017 6.004401 5.929442 7.244812 7.089955 + 38 S 1.807064 2.746158 3.182852 3.896399 4.499562 + 39 C 6.861857 7.987086 7.975545 9.272022 9.221902 + 40 H 7.498579 8.688772 8.728733 9.963537 10.003295 + 41 H 7.344191 8.327661 8.135714 9.657813 9.296400 + 42 H 7.094059 8.255054 8.335860 9.475874 9.583381 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863035 0.000000 + 23 H 4.285196 2.150211 0.000000 + 24 C 3.393166 1.390505 3.394058 0.000000 + 25 H 2.463123 3.389609 4.945782 2.152109 0.000000 + 26 H 4.947898 1.084927 2.471288 2.150667 4.290169 + 27 H 4.288031 2.152116 4.291540 1.084704 2.482310 + 28 C 3.564529 6.561062 5.826054 6.602519 5.962817 + 29 C 3.603129 6.420566 5.534942 6.559119 6.059908 + 30 C 4.829191 7.669106 6.688539 7.817558 7.249628 + 31 C 5.770899 8.832058 7.869690 8.920456 8.190952 + 32 C 5.776177 8.955716 8.092880 8.976722 8.148155 + 33 C 4.774202 7.892122 7.147665 7.884651 7.090529 + 34 H 2.981659 5.801722 5.221988 5.814036 5.242636 + 35 H 5.283980 7.863401 6.818618 8.071934 7.613824 + 36 H 6.747328 9.785607 8.771182 9.887347 9.143011 + 37 H 5.167946 8.225582 7.588776 8.162034 7.312793 + 38 S 2.903391 5.030225 4.166193 5.282139 5.135240 + 39 C 7.123353 10.366522 9.515200 10.348940 9.419695 + 40 H 7.880254 11.099693 10.156415 11.122590 10.218528 + 41 H 7.206644 10.656824 10.008011 10.499389 9.369759 + 42 H 7.554306 10.593430 9.655053 10.646262 9.832752 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482313 0.000000 + 28 C 7.544983 7.607471 0.000000 + 29 C 7.380856 7.594256 1.394539 0.000000 + 30 C 8.606945 8.841482 2.405574 1.392937 0.000000 + 31 C 9.791089 9.932035 2.773809 2.412183 1.390431 + 32 C 9.934857 9.966922 2.429353 2.813053 2.426339 + 33 C 8.873795 8.859842 1.387747 2.408955 2.769433 + 34 H 6.781955 6.798567 1.084662 2.154459 3.391921 + 35 H 8.753578 9.085989 3.392564 2.153598 1.084896 + 36 H 10.730823 10.895158 3.859460 3.389846 2.140471 + 37 H 9.195483 9.091258 2.138112 3.387794 3.855463 + 38 S 5.945550 6.323411 2.796502 1.780964 2.722909 + 39 C 11.346692 11.316020 3.805580 4.317589 3.811303 + 40 H 12.070340 12.106190 4.582401 4.827110 4.024933 + 41 H 11.672390 11.412776 4.187068 4.819954 4.417991 + 42 H 11.536011 11.620184 4.117919 4.811674 4.474656 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393912 0.000000 + 33 C 2.391336 1.397459 0.000000 + 34 H 3.858429 3.407001 2.145076 0.000000 + 35 H 2.145238 3.402554 3.853984 4.294471 0.000000 + 36 H 1.085734 2.148820 3.380237 4.944096 2.455344 + 37 H 3.379024 2.150695 1.086100 2.456071 4.939954 + 38 S 4.029464 4.592137 4.075925 2.962512 2.839593 + 39 C 2.529471 1.504601 2.521508 4.666102 4.673461 + 40 H 2.638830 2.156158 3.425361 5.533362 4.694340 + 41 H 3.205349 2.153569 2.888412 4.948822 5.297554 + 42 H 3.293042 2.153480 2.787268 4.843392 5.374863 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283257 0.000000 + 38 S 4.862493 4.934207 0.000000 + 39 C 2.737550 2.720292 6.096664 0.000000 + 40 H 2.392482 3.774075 6.565920 1.092072 0.000000 + 41 H 3.423967 2.867985 6.566162 1.094842 1.769441 + 42 H 3.566069 2.682297 6.575421 1.093714 1.770505 + 41 42 + 41 H 0.000000 + 42 H 1.763103 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.837752 -1.251330 3.025018 + 2 6 0 -3.157833 -0.841746 2.871431 + 3 6 0 -3.687632 -0.671012 1.598785 + 4 6 0 -2.921252 -0.897411 0.454810 + 5 6 0 -1.592303 -1.269752 0.641495 + 6 6 0 -1.045696 -1.466849 1.903128 + 7 1 0 -1.418219 -1.401072 4.013810 + 8 1 0 -3.777364 -0.665113 3.744089 + 9 1 0 -4.717761 -0.361583 1.463420 + 10 1 0 -0.014197 -1.776479 2.016718 + 11 53 0 -0.277330 -1.557241 -1.033260 + 12 6 0 -3.570297 -0.779111 -0.929041 + 13 8 0 -2.963664 -1.379836 -1.850759 + 14 8 0 -4.630263 -0.135257 -1.004294 + 15 6 0 1.779488 -1.077057 -0.729376 + 16 6 0 2.258592 -0.185186 0.150025 + 17 6 0 3.742635 0.027557 0.110940 + 18 6 0 4.288245 1.313506 0.029165 + 19 6 0 4.612100 -1.066849 0.125632 + 20 6 0 5.662518 1.496577 -0.059133 + 21 1 0 3.629817 2.175681 0.024678 + 22 6 0 5.988948 -0.883270 0.043662 + 23 1 0 4.201667 -2.067177 0.209189 + 24 6 0 6.519385 0.398557 -0.051516 + 25 1 0 6.066179 2.500756 -0.134821 + 26 1 0 6.647446 -1.745322 0.061412 + 27 1 0 7.592612 0.543360 -0.113150 + 28 6 0 0.156227 2.012159 -0.758454 + 29 6 0 0.110794 1.642117 0.585326 + 30 6 0 -1.010822 1.967347 1.344586 + 31 6 0 -2.074087 2.648793 0.762867 + 32 6 0 -2.053882 3.005587 -0.584456 + 33 6 0 -0.920464 2.673994 -1.331651 + 34 1 0 1.022633 1.765833 -1.362734 + 35 1 0 -1.069943 1.669717 2.386181 + 36 1 0 -2.944370 2.885217 1.367458 + 37 1 0 -0.878288 2.938624 -2.384174 + 38 16 0 1.463199 0.832169 1.414073 + 39 6 0 -3.209793 3.725411 -1.224415 + 40 1 0 -4.062612 3.788196 -0.545167 + 41 1 0 -2.926796 4.744393 -1.507730 + 42 1 0 -3.534817 3.212572 -2.134122 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2629819 0.1130088 0.1016453 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3362.9291900894 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3362.8921651441 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3362.8867635300 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.14D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.77D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999786 -0.020616 -0.000813 0.001555 Ang= -2.37 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38213283. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 404. + Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1983 294. + Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 404. + Iteration 1 A^-1*A deviation from orthogonality is 1.52D-13 for 3061 2555. + Error on total polarization charges = 0.06439 + SCF Done: E(RwB97XD) = -8316.25181490 A.U. after 16 cycles + NFock= 16 Conv=0.37D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.39 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000017826 -0.000006726 -0.000021043 + 2 6 0.000033469 -0.000049537 -0.000011812 + 3 6 0.000012465 0.000098874 0.000009510 + 4 6 0.000006705 0.000028194 -0.000011550 + 5 6 -0.000057942 0.000008174 0.000124562 + 6 6 -0.000015399 -0.000043245 -0.000121439 + 7 1 -0.000003684 0.000000925 -0.000000412 + 8 1 0.000000213 0.000013303 -0.000003081 + 9 1 0.000006377 0.000001260 0.000007360 + 10 1 -0.000074932 -0.000027021 -0.000027091 + 11 53 -0.000002038 -0.000036679 0.000178034 + 12 6 -0.000062616 -0.000108464 0.000027265 + 13 8 -0.000036502 0.000017869 0.000007203 + 14 8 0.000006695 -0.000024345 -0.000138515 + 15 6 -0.000030018 -0.000054589 0.000006217 + 16 6 0.000191972 0.000274579 0.000107301 + 17 6 0.000009182 -0.000031277 -0.000016720 + 18 6 -0.000023231 0.000010740 0.000010550 + 19 6 -0.000016821 0.000003632 -0.000023740 + 20 6 0.000005087 -0.000003917 0.000004246 + 21 1 0.000005961 0.000001361 0.000008413 + 22 6 0.000005287 0.000000051 -0.000006885 + 23 1 0.000015698 -0.000010776 0.000001645 + 24 6 -0.000010424 0.000004979 0.000008921 + 25 1 -0.000000283 0.000008807 0.000000802 + 26 1 -0.000002894 -0.000000371 0.000001438 + 27 1 0.000001283 0.000001557 0.000001367 + 28 6 0.000047978 -0.000002594 0.000015592 + 29 6 0.000059786 0.000173083 0.000012818 + 30 6 0.000018064 0.000005952 0.000005120 + 31 6 0.000011514 0.000035014 0.000078313 + 32 6 0.000006595 -0.000057299 0.000004828 + 33 6 -0.000035805 -0.000027270 -0.000030014 + 34 1 -0.000019772 -0.000034402 -0.000032281 + 35 1 0.000002976 -0.000000428 -0.000014580 + 36 1 -0.000006905 -0.000026784 -0.000027891 + 37 1 0.000012934 -0.000018250 -0.000007708 + 38 16 -0.000051116 -0.000193242 -0.000093710 + 39 6 0.000058125 -0.000004709 -0.000064454 + 40 1 0.000003704 0.000007257 0.000022349 + 41 1 -0.000036844 0.000006419 0.000000933 + 42 1 -0.000017019 0.000059895 0.000008136 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000274579 RMS 0.000054830 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001176608 RMS 0.000120178 + Search for a local minimum. + Step number 65 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 18 19 21 + 27 39 40 41 44 + 45 46 48 49 50 + 51 52 53 54 55 + 56 57 58 59 60 + 61 62 63 64 65 + DE= 1.90D-05 DEPred=-1.67D-05 R=-1.13D+00 + Trust test=-1.13D+00 RLast= 1.18D-01 DXMaxT set to 5.00D-02 + ITU= -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 + ITU= 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 + ITU= 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 + ITU= -1 1 0 1 0 + Eigenvalues --- 0.00000 0.00016 0.00277 0.00500 0.00704 + Eigenvalues --- 0.00942 0.01067 0.01450 0.01546 0.01717 + Eigenvalues --- 0.01758 0.01791 0.01808 0.01881 0.01899 + Eigenvalues --- 0.02091 0.02131 0.02197 0.02259 0.02336 + Eigenvalues --- 0.02400 0.02456 0.02536 0.02545 0.02679 + Eigenvalues --- 0.02728 0.02804 0.02847 0.02896 0.02929 + Eigenvalues --- 0.02946 0.02969 0.03312 0.04573 0.05710 + Eigenvalues --- 0.05974 0.06839 0.09076 0.10498 0.10694 + Eigenvalues --- 0.10776 0.11054 0.11178 0.11229 0.11497 + Eigenvalues --- 0.11671 0.11768 0.12030 0.12157 0.12226 + Eigenvalues --- 0.12242 0.12338 0.12472 0.12624 0.12992 + Eigenvalues --- 0.13589 0.14396 0.15643 0.17073 0.18092 + Eigenvalues --- 0.18367 0.18523 0.18745 0.19242 0.19326 + Eigenvalues --- 0.19398 0.19466 0.19535 0.20096 0.20497 + Eigenvalues --- 0.21014 0.22038 0.23689 0.24207 0.26001 + Eigenvalues --- 0.27114 0.28209 0.29003 0.29568 0.31593 + Eigenvalues --- 0.32537 0.33231 0.34041 0.34623 0.35660 + Eigenvalues --- 0.35709 0.35898 0.36072 0.36104 0.36109 + Eigenvalues --- 0.36163 0.36221 0.36263 0.36308 0.36340 + Eigenvalues --- 0.36451 0.36486 0.38742 0.39095 0.40099 + Eigenvalues --- 0.41807 0.42450 0.42546 0.42668 0.43217 + Eigenvalues --- 0.44822 0.47352 0.47718 0.47845 0.47976 + Eigenvalues --- 0.48069 0.48548 0.51668 0.51821 0.51999 + Eigenvalues --- 0.55446 0.60439 0.74975 0.83941 2.08643 + Eigenvalue 1 is 3.36D-07 Eigenvector: + D92 D91 D90 D95 D94 + 1 -0.41955 -0.41832 -0.40432 -0.39601 -0.39478 + D93 D31 D76 D23 D24 + 1 -0.38078 0.06795 0.04694 0.04209 0.04090 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 + RFO step: Lambda=-4.62941337D-05. + DIIS inversion failure, remove point 10. + RFO-DIIS uses 9 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 6 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.13811 0.47729 0.00000 0.00000 0.38459 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.08195900 RMS(Int)= 0.00132070 + Iteration 2 RMS(Cart)= 0.00393401 RMS(Int)= 0.00002688 + Iteration 3 RMS(Cart)= 0.00000775 RMS(Int)= 0.00002681 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002681 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62798 -0.00001 0.00011 0.00024 0.00034 2.62832 + R2 2.62695 -0.00002 -0.00021 0.00042 0.00021 2.62716 + R3 2.04941 -0.00000 0.00001 -0.00019 -0.00018 2.04922 + R4 2.62493 0.00002 -0.00011 0.00009 -0.00003 2.62490 + R5 2.04977 -0.00001 0.00004 -0.00023 -0.00019 2.04957 + R6 2.63701 -0.00003 0.00015 -0.00013 0.00002 2.63703 + R7 2.04862 -0.00001 0.00002 -0.00005 -0.00003 2.04859 + R8 2.63181 0.00003 -0.00015 0.00136 0.00122 2.63303 + R9 2.89708 0.00007 -0.00024 -0.00052 -0.00075 2.89632 + R10 2.62484 -0.00014 0.00020 0.00111 0.00132 2.62617 + R11 4.06032 0.00001 0.00062 0.00465 0.00528 4.06560 + R12 2.04646 -0.00006 -0.00005 0.00142 0.00137 2.04783 + R13 4.03244 0.00022 -0.00410 -0.01220 -0.01629 4.01614 + R14 2.37417 -0.00003 -0.00045 0.00080 0.00035 2.37453 + R15 2.34793 -0.00004 0.00001 0.00026 0.00027 2.34820 + R16 2.53415 0.00013 -0.00055 0.00081 0.00026 2.53441 + R17 2.83407 -0.00002 0.00022 -0.00053 -0.00031 2.83375 + R18 3.41486 -0.00012 -0.00126 0.00834 0.00709 3.42194 + R19 2.64430 0.00001 -0.00014 0.00014 0.00001 2.64430 + R20 2.64150 0.00001 -0.00001 0.00225 0.00223 2.64374 + R21 2.62525 -0.00001 0.00006 0.00090 0.00096 2.62621 + R22 2.05006 0.00000 0.00001 -0.00065 -0.00064 2.04943 + R23 2.62946 0.00001 -0.00008 -0.00085 -0.00093 2.62853 + R24 2.04937 0.00000 -0.00000 -0.00017 -0.00017 2.04920 + R25 2.63203 -0.00001 -0.00007 -0.00042 -0.00049 2.63154 + R26 2.05020 0.00001 -0.00001 0.00019 0.00019 2.05038 + R27 2.62767 0.00001 0.00006 0.00064 0.00070 2.62837 + R28 2.05022 -0.00000 -0.00001 0.00020 0.00019 2.05041 + R29 2.04979 0.00000 -0.00000 0.00002 0.00002 2.04981 + R30 2.63530 -0.00003 -0.00052 0.00278 0.00226 2.63756 + R31 2.62246 -0.00001 0.00068 -0.00252 -0.00184 2.62062 + R32 2.04971 0.00000 0.00009 -0.00207 -0.00199 2.04773 + R33 2.63227 -0.00002 0.00078 -0.00273 -0.00195 2.63032 + R34 3.36553 -0.00003 -0.00001 0.00148 0.00148 3.36701 + R35 2.62753 -0.00001 -0.00054 0.00398 0.00343 2.63096 + R36 2.05016 -0.00001 0.00008 -0.00116 -0.00108 2.04908 + R37 2.63411 0.00003 0.00066 -0.00423 -0.00357 2.63054 + R38 2.05174 -0.00001 0.00000 0.00060 0.00060 2.05234 + R39 2.64081 0.00001 -0.00060 0.00293 0.00233 2.64315 + R40 2.84328 0.00003 0.00010 0.00141 0.00151 2.84479 + R41 2.05243 -0.00001 -0.00003 0.00088 0.00085 2.05328 + R42 2.06372 0.00001 0.00008 0.00114 0.00121 2.06493 + R43 2.06895 0.00000 0.00002 -0.00212 -0.00211 2.06684 + R44 2.06682 -0.00001 -0.00019 0.00127 0.00108 2.06790 + A1 2.09138 -0.00000 -0.00010 0.00050 0.00040 2.09178 + A2 2.10432 0.00000 0.00003 -0.00057 -0.00054 2.10378 + A3 2.08748 0.00000 0.00007 0.00008 0.00015 2.08763 + A4 2.09375 0.00001 -0.00010 0.00045 0.00033 2.09408 + A5 2.09587 -0.00000 0.00007 -0.00019 -0.00011 2.09576 + A6 2.09352 -0.00001 0.00003 -0.00024 -0.00020 2.09332 + A7 2.11961 -0.00003 0.00012 -0.00178 -0.00166 2.11795 + A8 2.10821 0.00001 0.00006 -0.00037 -0.00031 2.10790 + A9 2.05535 0.00002 -0.00018 0.00214 0.00196 2.05731 + A10 2.04603 -0.00003 0.00002 0.00331 0.00333 2.04937 + A11 2.08859 0.00006 -0.00014 0.00081 0.00066 2.08925 + A12 2.14792 -0.00003 0.00012 -0.00432 -0.00421 2.14371 + A13 2.13554 0.00006 -0.00028 -0.00293 -0.00325 2.13229 + A14 2.11213 -0.00010 0.00056 -0.00782 -0.00732 2.10481 + A15 2.03549 0.00004 -0.00027 0.01085 0.01052 2.04601 + A16 2.07924 -0.00002 0.00028 0.00085 0.00113 2.08037 + A17 2.09715 0.00002 -0.00089 0.00360 0.00271 2.09986 + A18 2.10676 -0.00001 0.00060 -0.00442 -0.00382 2.10294 + A19 2.03621 0.00118 0.00524 0.02406 0.02930 2.06551 + A20 2.00525 -0.00004 0.00051 -0.00427 -0.00376 2.00150 + A21 2.04411 0.00016 -0.00100 0.00515 0.00415 2.04825 + A22 2.23352 -0.00012 0.00050 -0.00095 -0.00046 2.23306 + A23 2.19866 0.00102 0.00483 0.00391 0.00874 2.20740 + A24 2.01616 -0.00018 -0.00151 0.00532 0.00381 2.01997 + A25 2.31296 0.00023 0.00128 -0.00825 -0.00697 2.30599 + A26 1.95403 -0.00005 0.00022 0.00293 0.00316 1.95719 + A27 2.11499 -0.00007 0.00028 0.00903 0.00931 2.12430 + A28 2.09922 0.00005 -0.00048 -0.00567 -0.00615 2.09307 + A29 2.06871 0.00001 0.00018 -0.00334 -0.00316 2.06555 + A30 2.10661 0.00000 -0.00014 0.00120 0.00105 2.10766 + A31 2.08743 0.00001 0.00016 -0.00034 -0.00018 2.08724 + A32 2.08910 -0.00001 -0.00002 -0.00080 -0.00083 2.08827 + A33 2.10781 -0.00002 -0.00007 0.00253 0.00246 2.11027 + A34 2.08012 0.00003 -0.00019 -0.00114 -0.00134 2.07878 + A35 2.09523 -0.00001 0.00026 -0.00142 -0.00116 2.09408 + A36 2.09943 -0.00001 0.00003 0.00107 0.00110 2.10053 + A37 2.08802 0.00000 0.00000 -0.00074 -0.00074 2.08728 + A38 2.09574 0.00001 -0.00003 -0.00033 -0.00036 2.09538 + A39 2.09800 0.00000 -0.00004 -0.00021 -0.00025 2.09775 + A40 2.08839 -0.00000 0.00002 0.00011 0.00014 2.08852 + A41 2.09677 -0.00000 0.00002 0.00009 0.00011 2.09688 + A42 2.08567 0.00001 0.00004 -0.00124 -0.00120 2.08447 + A43 2.09803 -0.00001 -0.00001 0.00065 0.00064 2.09867 + A44 2.09947 -0.00000 -0.00003 0.00056 0.00053 2.10000 + A45 2.09356 -0.00002 -0.00005 -0.00034 -0.00042 2.09314 + A46 2.09740 0.00001 -0.00001 0.00510 0.00499 2.10238 + A47 2.09201 0.00001 0.00006 -0.00430 -0.00435 2.08766 + A48 2.08233 0.00004 -0.00006 -0.00336 -0.00341 2.07892 + A49 2.14639 -0.00001 0.00249 0.00540 0.00783 2.15422 + A50 2.05330 -0.00003 -0.00253 -0.00258 -0.00516 2.04813 + A51 2.09686 -0.00000 -0.00008 0.00404 0.00396 2.10082 + A52 2.09804 -0.00001 0.00055 -0.00361 -0.00311 2.09493 + A53 2.08800 0.00001 -0.00045 -0.00011 -0.00061 2.08739 + A54 2.11619 -0.00002 0.00028 -0.00148 -0.00119 2.11500 + A55 2.07911 0.00001 -0.00018 0.00018 -0.00004 2.07907 + A56 2.08762 0.00002 -0.00005 0.00153 0.00144 2.08906 + A57 2.05763 0.00001 -0.00034 -0.00179 -0.00215 2.05548 + A58 2.12051 0.00001 -0.00032 0.00980 0.00942 2.12992 + A59 2.10505 -0.00001 0.00066 -0.00801 -0.00742 2.09763 + A60 2.11950 0.00000 0.00029 0.00294 0.00326 2.12276 + A61 2.07870 -0.00002 -0.00025 -0.00060 -0.00090 2.07780 + A62 2.08499 0.00002 -0.00004 -0.00235 -0.00244 2.08255 + A63 1.83876 0.00001 0.00210 -0.00210 -0.00000 1.83876 + A64 1.94217 -0.00003 -0.00018 -0.00655 -0.00672 1.93545 + A65 1.93558 0.00003 -0.00017 0.00268 0.00251 1.93809 + A66 1.93666 0.00008 0.00038 0.00376 0.00414 1.94080 + A67 1.88525 -0.00003 -0.00051 0.00530 0.00480 1.89005 + A68 1.88833 -0.00000 0.00016 -0.00144 -0.00127 1.88706 + A69 1.87338 -0.00005 0.00031 -0.00369 -0.00338 1.87000 + D1 0.01890 0.00003 0.00079 -0.00816 -0.00739 0.01152 + D2 -3.13351 0.00001 0.00071 -0.00578 -0.00508 -3.13860 + D3 -3.12661 0.00003 0.00065 -0.00545 -0.00480 -3.13142 + D4 0.00416 0.00000 0.00057 -0.00308 -0.00250 0.00166 + D5 -0.00184 0.00001 0.00031 -0.00014 0.00018 -0.00166 + D6 3.13113 0.00001 -0.00101 0.00370 0.00272 3.13384 + D7 -3.13955 0.00001 0.00044 -0.00282 -0.00238 3.14126 + D8 -0.00658 0.00001 -0.00087 0.00102 0.00016 -0.00642 + D9 -0.00395 -0.00000 -0.00072 0.00786 0.00712 0.00318 + D10 3.13106 -0.00005 -0.00091 0.00582 0.00491 3.13597 + D11 -3.13473 0.00002 -0.00065 0.00548 0.00482 -3.12991 + D12 0.00027 -0.00002 -0.00084 0.00344 0.00261 0.00288 + D13 -0.02719 -0.00005 -0.00044 0.00078 0.00037 -0.02683 + D14 3.07719 -0.00012 -0.00045 -0.00536 -0.00578 3.07140 + D15 3.12080 -0.00001 -0.00026 0.00277 0.00253 3.12332 + D16 -0.05801 -0.00007 -0.00027 -0.00337 -0.00363 -0.06164 + D17 0.04514 0.00009 0.00157 -0.00947 -0.00790 0.03723 + D18 -3.09019 0.00001 0.00184 -0.02914 -0.02722 -3.11741 + D19 -3.05787 0.00016 0.00159 -0.00323 -0.00166 -3.05953 + D20 0.08998 0.00007 0.00185 -0.02290 -0.02098 0.06900 + D21 -2.77512 0.00003 0.00361 0.05911 0.06271 -2.71241 + D22 0.34209 -0.00001 0.00405 0.05607 0.06011 0.40220 + D23 0.32699 -0.00003 0.00360 0.05277 0.05638 0.38337 + D24 -2.83899 -0.00008 0.00404 0.04973 0.05379 -2.78520 + D25 -0.03123 -0.00007 -0.00153 0.00928 0.00774 -0.02349 + D26 3.11904 -0.00008 -0.00019 0.00538 0.00516 3.12420 + D27 3.10436 0.00001 -0.00178 0.02808 0.02638 3.13074 + D28 -0.02855 0.00001 -0.00044 0.02418 0.02380 -0.00475 + D29 2.57806 0.00012 -0.01403 -0.01011 -0.02411 2.55396 + D30 -0.55761 0.00004 -0.01378 -0.02865 -0.04245 -0.60007 + D31 -0.46901 -0.00010 0.01636 0.04448 0.06084 -0.40817 + D32 -3.08027 -0.00005 -0.00012 -0.00514 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--------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.510300 -2.887137 2.246364 + 2 6 0 -2.866676 -2.581663 2.283646 + 3 6 0 -3.464415 -1.943584 1.204303 + 4 6 0 -2.731765 -1.599790 0.067497 + 5 6 0 -1.369354 -1.891718 0.069622 + 6 6 0 -0.753199 -2.540123 1.133205 + 7 1 0 -1.036447 -3.393556 3.079990 + 8 1 0 -3.460239 -2.848183 3.151391 + 9 1 0 -4.521620 -1.704117 1.217544 + 10 1 0 0.305673 -2.768083 1.099231 + 11 53 0 -0.134134 -1.365866 -1.611547 + 12 6 0 -3.446896 -0.980599 -1.138431 + 13 8 0 -2.861727 -1.147364 -2.237828 + 14 8 0 -4.530262 -0.409373 -0.928403 + 15 6 0 1.881810 -0.801599 -1.245122 + 16 6 0 2.377450 -0.314374 -0.098109 + 17 6 0 3.825094 0.075635 -0.127970 + 18 6 0 4.265391 1.307573 0.368538 + 19 6 0 4.769657 -0.790052 -0.689757 + 20 6 0 5.604295 1.670333 0.284293 + 21 1 0 3.552383 1.988745 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S 4.029429 4.595559 4.079908 2.978826 2.828648 + 39 C 2.535172 1.505397 2.517923 4.658367 4.679613 + 40 H 2.649981 2.152559 3.413138 5.518039 4.707379 + 41 H 3.179293 2.155213 2.928484 4.986038 5.270841 + 42 H 3.324640 2.157563 2.749212 4.796377 5.408451 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.282402 0.000000 + 38 S 4.859320 4.940250 0.000000 + 39 C 2.748865 2.711124 6.100935 0.000000 + 40 H 2.420232 3.754820 6.567386 1.092714 0.000000 + 41 H 3.373280 2.925302 6.577645 1.093727 1.772137 + 42 H 3.625613 2.615020 6.575093 1.094283 1.770669 + 41 42 + 41 H 0.000000 + 42 H 1.760469 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.002450 -1.045696 3.054576 + 2 6 0 -3.316300 -0.660964 2.809139 + 3 6 0 -3.781046 -0.571798 1.503199 + 4 6 0 -2.955409 -0.865263 0.417151 + 5 6 0 -1.636145 -1.219807 0.691434 + 6 6 0 -1.153444 -1.326873 1.990211 + 7 1 0 -1.632927 -1.127376 4.070799 + 8 1 0 -3.981035 -0.438035 3.636642 + 9 1 0 -4.804113 -0.278254 1.297370 + 10 1 0 -0.126339 -1.620324 2.172615 + 11 53 0 -0.262630 -1.649628 -0.907730 + 12 6 0 -3.532050 -0.844315 -1.002751 + 13 8 0 -2.911747 -1.556625 -1.831453 + 14 8 0 -4.554463 -0.164434 -1.193863 + 15 6 0 1.781450 -1.128234 -0.649698 + 16 6 0 2.266927 -0.191515 0.178285 + 17 6 0 3.748600 0.030116 0.113495 + 18 6 0 4.296761 1.313890 0.016037 + 19 6 0 4.619033 -1.065111 0.119951 + 20 6 0 5.670365 1.493712 -0.094555 + 21 1 0 3.641355 2.177931 0.022200 + 22 6 0 5.994191 -0.885530 0.012942 + 23 1 0 4.209197 -2.064004 0.220695 + 24 6 0 6.525921 0.394975 -0.097048 + 25 1 0 6.074351 2.497225 -0.178322 + 26 1 0 6.650987 -1.749119 0.024021 + 27 1 0 7.598382 0.537770 -0.174753 + 28 6 0 0.163605 1.965159 -0.830095 + 29 6 0 0.128818 1.669788 0.533586 + 30 6 0 -0.969108 2.075800 1.286654 + 31 6 0 -2.020592 2.761723 0.684793 + 32 6 0 -2.010225 3.044518 -0.678161 + 33 6 0 -0.898701 2.632852 -1.420715 + 34 1 0 1.017088 1.677803 -1.432761 + 35 1 0 -1.013558 1.850430 2.346368 + 36 1 0 -2.866995 3.069572 1.291702 + 37 1 0 -0.858725 2.851403 -2.484304 + 38 16 0 1.469532 0.879705 1.401271 + 39 6 0 -3.155812 3.746983 -1.356686 + 40 1 0 -4.033776 3.777953 -0.706884 + 41 1 0 -2.886637 4.774050 -1.619206 + 42 1 0 -3.437004 3.239977 -2.284766 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2593063 0.1131428 0.1004787 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3353.3746397143 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3353.3381853620 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3353.3327348135 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.21D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 9.12D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999702 0.023685 0.005290 0.002733 Ang= 2.80 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38084907. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 1302. + Iteration 1 A*A^-1 deviation from orthogonality is 5.88D-15 for 2542 126. + Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 425. + Iteration 1 A^-1*A deviation from orthogonality is 4.08D-14 for 3052 2547. + Error on total polarization charges = 0.06445 + SCF Done: E(RwB97XD) = -8316.25151710 A.U. after 16 cycles + NFock= 16 Conv=0.53D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.42 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000114683 0.000201162 -0.000137748 + 2 6 0.000101579 0.000240415 0.000141584 + 3 6 0.000427230 0.000168087 0.000115437 + 4 6 0.000380803 0.000949227 -0.000149480 + 5 6 -0.000585742 -0.000570594 0.000734330 + 6 6 0.000625278 0.000233258 -0.000816806 + 7 1 0.000043179 -0.000070758 0.000014030 + 8 1 -0.000003251 0.000010498 0.000078481 + 9 1 -0.000041338 0.000005432 0.000036232 + 10 1 -0.000469989 -0.000045428 0.000281307 + 11 53 -0.000138219 0.000422035 -0.000396118 + 12 6 -0.000579087 -0.000593793 -0.000527390 + 13 8 -0.000634829 0.000234270 -0.000058318 + 14 8 0.000370125 -0.000098062 0.000431196 + 15 6 0.000411605 0.000376392 0.002047159 + 16 6 0.000215363 0.001225616 0.000902233 + 17 6 0.000876235 -0.000920754 -0.000826899 + 18 6 -0.000447804 -0.000160660 0.000246596 + 19 6 -0.000045325 -0.000158774 0.000178685 + 20 6 -0.000045975 -0.000002364 0.000034002 + 21 1 -0.000108747 0.000266764 -0.000099195 + 22 6 0.000048623 0.000205342 0.000029201 + 23 1 0.000014337 0.000021261 -0.000146345 + 24 6 -0.000192963 -0.000088040 0.000075099 + 25 1 -0.000067920 -0.000016060 -0.000061300 + 26 1 -0.000053825 0.000003534 0.000084844 + 27 1 -0.000036421 0.000052077 -0.000076337 + 28 6 0.000975601 0.000101326 0.001308108 + 29 6 0.000308009 0.001209476 -0.000573376 + 30 6 -0.001322816 0.000407229 0.000640115 + 31 6 0.000659805 -0.000579059 0.001309864 + 32 6 0.000195310 -0.000460096 -0.004442788 + 33 6 -0.000593550 0.000911882 0.000516095 + 34 1 0.000504078 -0.000933511 -0.000705688 + 35 1 -0.000422307 -0.000552855 0.000200407 + 36 1 -0.000077572 -0.000504685 -0.000439326 + 37 1 -0.000154553 -0.000728875 -0.000191997 + 38 16 -0.000286921 -0.000731974 -0.002015803 + 39 6 -0.000464918 -0.001199697 0.000972106 + 40 1 -0.000048773 0.000913723 0.000013428 + 41 1 -0.000043044 0.000718706 0.000740801 + 42 1 0.000594048 -0.000461674 0.000533575 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004442788 RMS 0.000690065 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007754992 RMS 0.001196695 + Search for a local minimum. + Step number 66 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 16 17 18 19 45 + 48 49 50 51 52 + 53 54 55 56 57 + 58 59 60 61 62 + 63 65 66 64 + DE= 3.17D-04 DEPred=-2.78D-05 R=-1.14D+01 + Trust test=-1.14D+01 RLast= 2.46D-01 DXMaxT set to 5.00D-02 + ITU= -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 + ITU= -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 + ITU= 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 + ITU= 0 -1 1 0 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00000 0.00299 0.00430 0.00586 0.00737 + Eigenvalues --- 0.01016 0.01242 0.01295 0.01614 0.01645 + Eigenvalues --- 0.01740 0.01765 0.01816 0.01852 0.01964 + Eigenvalues --- 0.02103 0.02167 0.02188 0.02265 0.02390 + Eigenvalues --- 0.02448 0.02535 0.02555 0.02583 0.02621 + Eigenvalues --- 0.02693 0.02780 0.02855 0.02865 0.02905 + Eigenvalues --- 0.02955 0.03018 0.03372 0.04153 0.05450 + Eigenvalues --- 0.05757 0.07320 0.08573 0.10337 0.10547 + Eigenvalues --- 0.10709 0.11128 0.11212 0.11342 0.11528 + Eigenvalues --- 0.11749 0.11840 0.12058 0.12159 0.12232 + Eigenvalues --- 0.12285 0.12341 0.12473 0.12652 0.12852 + Eigenvalues --- 0.13981 0.15194 0.15955 0.17047 0.17341 + Eigenvalues --- 0.18074 0.18350 0.18714 0.19035 0.19255 + Eigenvalues --- 0.19355 0.19424 0.19503 0.19906 0.20013 + Eigenvalues --- 0.20594 0.21673 0.22263 0.23679 0.25815 + Eigenvalues --- 0.26753 0.27992 0.29108 0.29375 0.31451 + Eigenvalues --- 0.32569 0.33311 0.34126 0.34700 0.35572 + Eigenvalues --- 0.35712 0.35849 0.36016 0.36099 0.36143 + Eigenvalues --- 0.36165 0.36167 0.36258 0.36305 0.36331 + Eigenvalues --- 0.36450 0.36501 0.37894 0.38460 0.39945 + Eigenvalues --- 0.42002 0.42056 0.42360 0.42551 0.42991 + Eigenvalues --- 0.45177 0.47258 0.47728 0.47752 0.47964 + Eigenvalues --- 0.48042 0.48245 0.51661 0.51760 0.51931 + Eigenvalues --- 0.55330 0.60087 0.73402 0.83543 2.27428 + RFO step: Lambda=-1.63471371D-04 EMin= 3.32117245D-07 + Quartic linear search produced a step of -0.90585. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.997 + Iteration 1 RMS(Cart)= 0.06951937 RMS(Int)= 0.00097220 + Iteration 2 RMS(Cart)= 0.00296610 RMS(Int)= 0.00004440 + Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00004438 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004438 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62832 -0.00044 -0.00018 -0.00032 -0.00051 2.62781 + R2 2.62716 -0.00047 -0.00045 -0.00001 -0.00045 2.62670 + R3 2.04922 0.00006 0.00018 0.00001 0.00019 2.04941 + R4 2.62490 -0.00011 -0.00016 -0.00011 -0.00028 2.62461 + R5 2.04957 0.00006 0.00024 -0.00034 -0.00010 2.04947 + R6 2.63703 0.00017 0.00022 -0.00035 -0.00013 2.63690 + R7 2.04859 0.00004 0.00003 0.00004 0.00007 2.04866 + R8 2.63303 0.00063 -0.00115 0.00105 -0.00009 2.63294 + R9 2.89632 0.00034 0.00042 0.00306 0.00348 2.89980 + R10 2.62617 -0.00033 -0.00094 0.00200 0.00107 2.62724 + R11 4.06560 0.00006 -0.00415 0.01056 0.00641 4.07201 + R12 2.04783 -0.00046 -0.00105 -0.00156 -0.00261 2.04522 + R13 4.01614 0.00015 0.00935 0.02603 0.03538 4.05152 + R14 2.37453 -0.00027 -0.00114 0.00218 0.00104 2.37557 + R15 2.34820 -0.00029 -0.00014 -0.00045 -0.00059 2.34761 + R16 2.53441 -0.00202 -0.00080 -0.00271 -0.00351 2.53090 + R17 2.83375 -0.00026 0.00054 -0.00018 0.00036 2.83411 + R18 3.42194 -0.00209 -0.00770 0.00288 -0.00481 3.41713 + R19 2.64430 -0.00018 -0.00023 0.00146 0.00123 2.64553 + R20 2.64374 -0.00016 -0.00211 -0.00100 -0.00311 2.64063 + R21 2.62621 -0.00029 -0.00083 -0.00101 -0.00184 2.62437 + R22 2.04943 0.00020 0.00062 0.00033 0.00095 2.05037 + R23 2.62853 -0.00002 0.00077 0.00088 0.00165 2.63018 + R24 2.04920 0.00003 0.00014 0.00025 0.00038 2.04958 + R25 2.63154 -0.00009 0.00038 0.00036 0.00074 2.63229 + R26 2.05038 -0.00006 -0.00017 -0.00011 -0.00029 2.05010 + R27 2.62837 -0.00002 -0.00055 -0.00049 -0.00103 2.62733 + R28 2.05041 -0.00007 -0.00019 -0.00015 -0.00034 2.05007 + R29 2.04981 -0.00002 -0.00001 -0.00004 -0.00005 2.04976 + R30 2.63756 -0.00090 -0.00289 -0.00038 -0.00325 2.63431 + R31 2.62062 0.00068 0.00283 -0.00032 0.00248 2.62310 + R32 2.04773 0.00073 0.00191 -0.00008 0.00183 2.04956 + R33 2.63032 0.00087 0.00308 -0.00270 0.00041 2.63073 + R34 3.36701 -0.00071 -0.00106 -0.00506 -0.00612 3.36089 + R35 2.63096 -0.00140 -0.00398 -0.00167 -0.00563 2.62533 + R36 2.04908 0.00048 0.00120 -0.00110 0.00009 2.04917 + R37 2.63054 0.00100 0.00417 0.00044 0.00460 2.63514 + R38 2.05234 -0.00018 -0.00055 -0.00042 -0.00097 2.05137 + R39 2.64315 -0.00031 -0.00313 0.00035 -0.00282 2.64033 + R40 2.84479 -0.00035 -0.00122 -0.00027 -0.00149 2.84330 + R41 2.05328 -0.00031 -0.00086 -0.00024 -0.00110 2.05217 + R42 2.06493 -0.00027 -0.00096 0.00024 -0.00072 2.06421 + R43 2.06684 0.00085 0.00194 -0.00093 0.00101 2.06785 + R44 2.06790 -0.00068 -0.00132 0.00101 -0.00032 2.06758 + A1 2.09178 -0.00011 -0.00050 0.00097 0.00044 2.09222 + A2 2.10378 0.00009 0.00049 0.00044 0.00092 2.10470 + A3 2.08763 0.00003 0.00001 -0.00142 -0.00141 2.08622 + A4 2.09408 -0.00010 -0.00060 0.00021 -0.00043 2.09365 + A5 2.09576 0.00002 0.00021 0.00057 0.00080 2.09656 + A6 2.09332 0.00007 0.00038 -0.00077 -0.00037 2.09295 + A7 2.11795 0.00059 0.00188 0.00008 0.00193 2.11988 + A8 2.10790 -0.00032 0.00033 0.00057 0.00091 2.10881 + A9 2.05731 -0.00026 -0.00220 -0.00072 -0.00290 2.05440 + A10 2.04937 -0.00086 -0.00297 -0.00070 -0.00367 2.04570 + A11 2.08925 -0.00169 -0.00130 -0.00265 -0.00396 2.08529 + A12 2.14371 0.00256 0.00447 0.00334 0.00781 2.15152 + A13 2.13229 0.00011 0.00230 0.00076 0.00295 2.13524 + A14 2.10481 0.00270 0.00805 -0.00009 0.00782 2.11263 + A15 2.04601 -0.00279 -0.01030 -0.00047 -0.01092 2.03509 + A16 2.08037 0.00038 -0.00039 -0.00167 -0.00203 2.07834 + A17 2.09986 -0.00050 -0.00393 -0.00048 -0.00441 2.09544 + A18 2.10294 0.00012 0.00427 0.00218 0.00644 2.10939 + A19 2.06551 -0.00694 -0.02062 0.00357 -0.01705 2.04846 + A20 2.00150 0.00134 0.00455 -0.00189 0.00266 2.00416 + A21 2.04825 -0.00121 -0.00549 0.00546 -0.00003 2.04822 + A22 2.23306 -0.00012 0.00103 -0.00372 -0.00268 2.23039 + A23 2.20740 -0.00775 -0.00144 0.00238 0.00094 2.20834 + A24 2.01997 0.00297 -0.00633 0.01403 0.00770 2.02767 + A25 2.30599 -0.00621 0.00854 -0.00760 0.00094 2.30693 + A26 1.95719 0.00324 -0.00222 -0.00639 -0.00862 1.94857 + A27 2.12430 -0.00150 -0.00766 -0.01249 -0.02017 2.10413 + A28 2.09307 0.00107 0.00441 0.01234 0.01673 2.10980 + A29 2.06555 0.00043 0.00321 0.00046 0.00365 2.06920 + A30 2.10766 -0.00012 -0.00122 0.00099 -0.00023 2.10743 + A31 2.08724 0.00014 0.00035 -0.00150 -0.00115 2.08610 + A32 2.08827 -0.00002 0.00084 0.00053 0.00137 2.08964 + A33 2.11027 -0.00039 -0.00233 -0.00165 -0.00397 2.10630 + A34 2.07878 0.00024 0.00056 0.00457 0.00514 2.08392 + A35 2.09408 0.00015 0.00181 -0.00299 -0.00118 2.09290 + A36 2.10053 -0.00009 -0.00095 -0.00126 -0.00221 2.09831 + A37 2.08728 0.00000 0.00076 -0.00020 0.00056 2.08784 + A38 2.09538 0.00009 0.00019 0.00146 0.00165 2.09703 + A39 2.09775 0.00004 0.00010 0.00126 0.00136 2.09911 + A40 2.08852 -0.00005 0.00003 -0.00087 -0.00084 2.08768 + A41 2.09688 0.00001 -0.00011 -0.00044 -0.00056 2.09632 + A42 2.08447 0.00013 0.00118 0.00029 0.00147 2.08594 + A43 2.09867 -0.00008 -0.00062 -0.00032 -0.00094 2.09774 + A44 2.10000 -0.00005 -0.00054 0.00004 -0.00050 2.09949 + A45 2.09314 -0.00023 0.00041 -0.00082 -0.00043 2.09271 + A46 2.10238 -0.00046 -0.00445 0.00061 -0.00389 2.09849 + A47 2.08766 0.00069 0.00385 0.00022 0.00402 2.09168 + A48 2.07892 0.00084 0.00296 0.00197 0.00491 2.08383 + A49 2.15422 -0.00124 -0.00392 -0.00535 -0.00942 2.14481 + A50 2.04813 0.00046 0.00157 0.00439 0.00583 2.05396 + A51 2.10082 -0.00062 -0.00377 -0.00048 -0.00426 2.09656 + A52 2.09493 0.00061 0.00382 -0.00585 -0.00217 2.09276 + A53 2.08739 0.00000 -0.00021 0.00617 0.00581 2.09320 + A54 2.11500 0.00014 0.00150 -0.00077 0.00062 2.11562 + A55 2.07907 -0.00016 -0.00034 0.00170 0.00119 2.08026 + A56 2.08906 0.00002 -0.00127 -0.00120 -0.00264 2.08641 + A57 2.05548 0.00035 0.00161 0.00119 0.00284 2.05832 + A58 2.12992 -0.00203 -0.01001 -0.00601 -0.01597 2.11396 + A59 2.09763 0.00169 0.00853 0.00463 0.01322 2.11085 + A60 2.12276 -0.00047 -0.00272 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7.218795 + 41 H 7.260888 8.263640 7.380495 5.980492 7.916046 + 42 H 6.586477 7.866322 6.906907 5.070648 7.317874 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.398341 0.000000 + 13 O 2.846550 1.257096 0.000000 + 14 O 4.583202 1.242303 2.244459 0.000000 + 15 C 2.143972 5.376196 4.923226 6.480535 0.000000 + 16 C 3.131868 5.983622 5.771891 6.992469 1.339294 + 17 C 4.488200 7.449786 7.176590 8.443750 2.411457 + 18 C 5.511097 8.181072 8.001634 9.054470 3.557957 + 19 C 5.078795 8.297383 7.893488 9.378293 2.973619 + 20 C 6.772645 9.543296 9.312815 10.421933 4.725687 + 21 H 5.508715 7.810429 7.751457 8.573389 3.820184 + 22 C 6.429055 9.646385 9.223609 10.707643 4.305966 + 23 H 4.713109 8.027947 7.554778 9.174740 2.794579 + 24 C 7.172434 10.211539 9.868473 11.185078 5.033850 + 25 H 7.604077 10.188890 10.016669 10.987493 5.634180 + 26 H 7.054261 10.362391 9.871394 11.468955 5.000409 + 27 H 8.232622 11.285519 10.925370 12.253122 6.092302 + 28 C 3.687406 4.731332 4.877560 5.287447 3.509470 + 29 C 3.655211 4.721861 5.059839 5.347917 3.459086 + 30 C 4.334603 4.440262 5.108210 4.842373 4.615589 + 31 C 4.931239 4.144247 4.968648 4.200927 5.553850 + 32 C 4.944152 4.120522 4.751032 4.084922 5.591548 + 33 C 4.351881 4.425525 4.702996 4.679538 4.665602 + 34 H 3.693003 5.350089 5.257453 6.014144 3.051856 + 35 H 4.758599 4.856523 5.606227 5.279256 5.017236 + 36 H 5.706865 4.383583 5.394916 4.209326 6.493942 + 37 H 4.799967 4.863328 4.963836 5.044250 5.097023 + 38 S 3.850519 5.820768 5.994671 6.654746 2.883693 + 39 C 6.046130 4.502147 5.198935 4.057434 6.920112 + 40 H 6.509874 4.507991 5.407597 3.859697 7.546335 + 41 H 6.898901 5.577754 6.213129 5.127762 7.554184 + 42 H 5.869169 4.147962 4.686894 3.644131 6.926312 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499748 0.000000 + 18 C 2.518728 1.399955 0.000000 + 19 C 2.520557 1.397360 2.404734 0.000000 + 20 C 3.798036 2.424140 1.388758 2.778182 0.000000 + 21 H 2.719489 2.152723 1.085012 3.389525 2.144828 + 22 C 3.801212 2.423770 2.777010 1.391831 2.404479 + 23 H 2.721462 2.148709 3.388638 1.084593 3.862692 + 24 C 4.305289 2.805704 2.411749 2.412691 1.392947 + 25 H 4.661213 3.402896 2.143609 3.863023 1.084864 + 26 H 4.665635 3.402225 3.861778 2.146260 3.390228 + 27 H 5.389969 3.890383 3.394900 3.396811 2.153250 + 28 C 3.168726 4.146392 4.176524 5.454625 5.475598 + 29 C 2.851775 3.977050 4.156758 5.264703 5.513310 + 30 C 4.087302 5.260036 5.433994 6.504392 6.761691 + 31 C 5.202713 6.384530 6.469661 7.664340 7.780230 + 32 C 5.399086 6.513564 6.513213 7.814345 7.786154 + 33 C 4.513211 5.506177 5.467135 6.796667 6.706146 + 34 H 2.761885 3.496596 3.482750 4.763302 4.719376 + 35 H 4.407501 5.555913 5.808279 6.707521 7.102073 + 36 H 6.150637 7.355058 7.454600 8.611616 8.755567 + 37 H 5.085632 5.949843 5.840289 7.191278 6.981627 + 38 S 1.808268 2.742202 3.148176 3.905882 4.462350 + 39 C 6.841156 7.945799 7.903328 9.237141 9.134854 + 40 H 7.456305 8.636899 8.654899 9.917496 9.919440 + 41 H 7.368588 8.332092 8.110148 9.665434 9.253007 + 42 H 7.048056 8.183282 8.233865 9.409635 9.466266 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862009 0.000000 + 23 H 4.287019 2.149228 0.000000 + 24 C 3.392752 1.390326 3.393903 0.000000 + 25 H 2.463054 3.390123 4.947535 2.152969 0.000000 + 26 H 4.946770 1.084851 2.468829 2.150168 4.290507 + 27 H 4.287833 2.151953 4.290666 1.084684 2.483342 + 28 C 3.456499 6.505580 5.823370 6.520032 5.845879 + 29 C 3.505456 6.391961 5.556800 6.501685 5.962503 + 30 C 4.735635 7.650010 6.720604 7.766405 7.151605 + 31 C 5.672996 8.800616 7.890589 8.856903 8.080896 + 32 C 5.678611 8.905534 8.092927 8.898681 8.032190 + 33 C 4.673547 7.830605 7.137655 7.796938 6.969610 + 34 H 2.872341 5.732532 5.206911 5.719914 5.121046 + 35 H 5.199101 7.855632 6.857400 8.032696 7.527520 + 36 H 6.655239 9.761303 8.797158 9.830661 9.038444 + 37 H 5.072307 8.148395 7.561817 8.061917 7.187403 + 38 S 2.850263 5.026574 4.196360 5.258872 5.086018 + 39 C 7.039601 10.313153 9.505104 10.272865 9.314033 + 40 H 7.797245 11.040785 10.129955 11.047083 10.121207 + 41 H 7.171897 10.645006 10.038030 10.465367 9.306326 + 42 H 7.443065 10.507982 9.614709 10.538681 9.698573 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.481689 0.000000 + 28 C 7.497903 7.518115 0.000000 + 29 C 7.362247 7.530799 1.394015 0.000000 + 30 C 8.599640 8.783309 2.405472 1.392121 0.000000 + 31 C 9.771000 9.860204 2.773638 2.410255 1.389265 + 32 C 9.893279 9.880211 2.428730 2.810802 2.425409 + 33 C 8.819555 8.763577 1.388087 2.408200 2.769674 + 34 H 6.720249 6.698314 1.084582 2.154585 3.391838 + 35 H 8.758467 9.040771 3.389659 2.149228 1.084375 + 36 H 10.718641 10.830318 3.859050 3.388246 2.139972 + 37 H 9.123098 8.981640 2.137268 3.386263 3.855528 + 38 S 5.948273 6.296728 2.792647 1.778507 2.720594 + 39 C 11.299628 11.231503 3.807973 4.314987 3.806915 + 40 H 12.016659 12.024923 4.574552 4.813273 4.011509 + 41 H 11.665245 11.368871 4.223443 4.840763 4.418404 + 42 H 11.456819 11.504116 4.103248 4.797577 4.469368 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394458 0.000000 + 33 C 2.392080 1.397202 0.000000 + 34 H 3.858177 3.406336 2.145113 0.000000 + 35 H 2.146926 3.403069 3.853442 4.290808 0.000000 + 36 H 1.085538 2.148412 3.380132 4.943613 2.459825 + 37 H 3.380579 2.152000 1.085964 2.454401 4.939149 + 38 S 4.026048 4.588058 4.072563 2.958867 2.832191 + 39 C 2.525306 1.504610 2.525447 4.669853 4.669840 + 40 H 2.630110 2.152653 3.421551 5.526272 4.681922 + 41 H 3.191504 2.160747 2.925516 4.994161 5.294251 + 42 H 3.296646 2.150573 2.773876 4.826241 5.371488 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.284141 0.000000 + 38 S 4.859985 4.929455 0.000000 + 39 C 2.729083 2.729611 6.092164 0.000000 + 40 H 2.382220 3.776238 6.548364 1.092331 0.000000 + 41 H 3.388651 2.922825 6.593331 1.094261 1.768941 + 42 H 3.574060 2.667272 6.552798 1.094115 1.764558 + 41 42 + 41 H 0.000000 + 42 H 1.769046 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.921710 -1.000987 3.067645 + 2 6 0 -3.221753 -0.554588 2.857120 + 3 6 0 -3.722206 -0.460993 1.564917 + 4 6 0 -2.951225 -0.817273 0.457779 + 5 6 0 -1.638063 -1.216386 0.697714 + 6 6 0 -1.117116 -1.326608 1.981976 + 7 1 0 -1.524466 -1.089238 4.072908 + 8 1 0 -3.848428 -0.286298 3.700631 + 9 1 0 -4.735490 -0.120188 1.384942 + 10 1 0 -0.098273 -1.655026 2.141462 + 11 53 0 -0.295118 -1.655299 -0.929268 + 12 6 0 -3.585010 -0.803699 -0.939665 + 13 8 0 -3.005665 -1.526964 -1.789100 + 14 8 0 -4.610086 -0.119281 -1.094936 + 15 6 0 1.772558 -1.154918 -0.662901 + 16 6 0 2.267481 -0.224086 0.163121 + 17 6 0 3.748608 0.001275 0.094440 + 18 6 0 4.267150 1.297246 -0.012549 + 19 6 0 4.639813 -1.074668 0.121199 + 20 6 0 5.636466 1.508493 -0.107405 + 21 1 0 3.589739 2.144685 -0.027077 + 22 6 0 6.012340 -0.862450 0.029953 + 23 1 0 4.254180 -2.082968 0.225888 + 24 6 0 6.515809 0.428426 -0.084772 + 25 1 0 6.017989 2.519957 -0.198574 + 26 1 0 6.689069 -1.709782 0.061068 + 27 1 0 7.585687 0.594607 -0.150228 + 28 6 0 0.229436 1.993045 -0.822537 + 29 6 0 0.162405 1.664378 0.530520 + 30 6 0 -0.964412 2.022137 1.265566 + 31 6 0 -2.016565 2.687775 0.649161 + 32 6 0 -1.984159 2.986341 -0.712574 + 33 6 0 -0.840484 2.632776 -1.433111 + 34 1 0 1.104632 1.728730 -1.406050 + 35 1 0 -1.036339 1.748585 2.312402 + 36 1 0 -2.896575 2.941426 1.231945 + 37 1 0 -0.784578 2.855834 -2.494448 + 38 16 0 1.486122 0.847239 1.392581 + 39 6 0 -3.149559 3.654642 -1.390119 + 40 1 0 -4.022458 3.678294 -0.733860 + 41 1 0 -2.912067 4.684395 -1.674045 + 42 1 0 -3.432145 3.112704 -2.297607 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2624972 0.1130872 0.1010753 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3357.6535840122 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3357.6163093844 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3357.6109746751 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.14D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 9.03D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999961 0.006523 0.001115 0.005927 Ang= 1.02 deg. + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999987 0.003254 -0.003429 0.001811 Ang= 0.58 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37999443. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 725. + Iteration 1 A*A^-1 deviation from orthogonality is 5.18D-15 for 2602 409. + Iteration 1 A^-1*A deviation from unit magnitude is 1.38D-14 for 725. + Iteration 1 A^-1*A deviation from orthogonality is 6.97D-12 for 3244 3201. + Error on total polarization charges = 0.06432 + SCF Done: E(RwB97XD) = -8316.25145827 A.U. after 16 cycles + NFock= 16 Conv=0.53D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.35 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000051773 0.000063125 0.000232087 + 2 6 0.000113579 0.000266642 0.000152056 + 3 6 -0.000300231 -0.001202378 -0.000548172 + 4 6 -0.000057712 0.001006095 -0.000116231 + 5 6 0.000937659 0.000066080 -0.000090431 + 6 6 -0.001363030 -0.000008112 -0.001001481 + 7 1 -0.000066831 -0.000003689 0.000069259 + 8 1 0.000030400 0.000001873 0.000152104 + 9 1 -0.000073397 -0.000159819 0.000013955 + 10 1 0.000320886 0.000032057 -0.000339774 + 11 53 0.000361985 0.000274236 0.002497052 + 12 6 0.001151932 -0.000423966 -0.001934090 + 13 8 0.000574027 0.000070255 0.001093754 + 14 8 -0.000001597 -0.000141356 0.001042661 + 15 6 -0.000632093 -0.000148108 -0.001911554 + 16 6 -0.000255655 0.000571997 0.001595075 + 17 6 -0.000333114 0.000440701 0.000258730 + 18 6 0.000297768 -0.000007394 -0.000335794 + 19 6 -0.000023882 -0.000144285 -0.000103571 + 20 6 -0.000012676 -0.000119223 -0.000300843 + 21 1 0.000374006 -0.000051972 -0.000079676 + 22 6 -0.000077358 -0.000133550 0.000179182 + 23 1 -0.000323385 0.000105864 0.000005520 + 24 6 0.000090610 0.000196785 -0.000106247 + 25 1 0.000097757 0.000020877 -0.000049520 + 26 1 0.000007293 0.000000382 -0.000126038 + 27 1 0.000034723 -0.000038611 -0.000008220 + 28 6 -0.000247981 0.000029184 -0.000246615 + 29 6 0.000049549 0.000248797 -0.001063186 + 30 6 0.000472024 -0.000242348 0.000261277 + 31 6 -0.000550748 -0.000058161 -0.000677062 + 32 6 -0.000211106 -0.000075197 0.000645121 + 33 6 0.000001023 0.000008376 -0.000073830 + 34 1 -0.000082737 -0.000287696 -0.000273719 + 35 1 -0.000361865 0.000337112 0.000568808 + 36 1 0.000025815 0.000058286 0.000203359 + 37 1 -0.000242363 0.000117079 0.000008412 + 38 16 0.000101326 -0.001216469 0.000701232 + 39 6 -0.000874872 -0.001200459 -0.000545201 + 40 1 0.000165299 0.000381136 0.000464587 + 41 1 0.000408928 0.000268257 -0.000347060 + 42 1 0.000424269 0.001097595 0.000134085 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002497052 RMS 0.000562879 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004962184 RMS 0.000932833 + Search for a local minimum. + Step number 67 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Iteration 1 RMS(Cart)= 0.07026202 RMS(Int)= 0.00098738 + Iteration 2 RMS(Cart)= 0.00292541 RMS(Int)= 0.00000116 + Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000000 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Update second derivatives using D2CorX and points 16 17 18 19 45 + 48 49 50 51 52 + 53 54 55 56 57 + 58 59 60 61 62 + 63 65 67 66 64 + DE= 3.17D-04 DEPred=-7.88D-05 R=-4.02D+00 + Trust test=-4.02D+00 RLast= 2.46D-01 DXMaxT set to 5.00D-02 + ITU= -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 + ITU= -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 + ITU= -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 + ITU= 1 0 -1 1 0 1 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.90585. + Iteration 1 RMS(Cart)= 0.05858898 RMS(Int)= 0.00070056 + Iteration 2 RMS(Cart)= 0.00161218 RMS(Int)= 0.00006321 + Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00006321 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006321 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62832 -0.00044 -0.00018 0.00000 -0.00071 2.62761 + R2 2.62716 -0.00047 -0.00045 0.00000 -0.00090 2.62625 + R3 2.04922 0.00006 0.00018 0.00000 0.00036 2.04959 + R4 2.62490 -0.00011 -0.00016 0.00000 -0.00046 2.62443 + R5 2.04957 0.00006 0.00024 0.00000 0.00013 2.04971 + R6 2.63703 0.00017 0.00022 0.00000 0.00009 2.63712 + R7 2.04859 0.00004 0.00003 0.00000 0.00010 2.04869 + R8 2.63303 0.00063 -0.00115 0.00000 -0.00122 2.63181 + R9 2.89632 0.00034 0.00042 0.00000 0.00389 2.90022 + R10 2.62617 -0.00033 -0.00094 0.00000 0.00015 2.62632 + R11 4.06560 0.00006 -0.00415 0.00000 0.00226 4.06785 + R12 2.04783 -0.00046 -0.00105 0.00000 -0.00366 2.04417 + R13 4.01614 0.00015 0.00935 0.00000 0.04472 4.06087 + R14 2.37453 -0.00027 -0.00114 0.00000 -0.00010 2.37442 + R15 2.34820 -0.00029 -0.00014 0.00000 -0.00073 2.34748 + R16 2.53441 -0.00202 -0.00080 0.00000 -0.00431 2.53010 + R17 2.83375 -0.00026 0.00054 0.00000 0.00090 2.83465 + R18 3.42194 -0.00209 -0.00770 0.00000 -0.01251 3.40944 + R19 2.64430 -0.00018 -0.00023 0.00000 0.00100 2.64530 + R20 2.64374 -0.00016 -0.00211 0.00000 -0.00522 2.63852 + R21 2.62621 -0.00029 -0.00083 0.00000 -0.00267 2.62354 + R22 2.04943 0.00020 0.00062 0.00000 0.00157 2.05099 + R23 2.62853 -0.00002 0.00077 0.00000 0.00242 2.63095 + R24 2.04920 0.00003 0.00014 0.00000 0.00052 2.04972 + R25 2.63154 -0.00009 0.00038 0.00000 0.00112 2.63267 + R26 2.05038 -0.00006 -0.00017 0.00000 -0.00046 2.04992 + R27 2.62837 -0.00002 -0.00055 0.00000 -0.00158 2.62679 + R28 2.05041 -0.00007 -0.00019 0.00000 -0.00052 2.04989 + R29 2.04981 -0.00002 -0.00001 0.00000 -0.00007 2.04974 + R30 2.63756 -0.00090 -0.00289 0.00000 -0.00612 2.63144 + R31 2.62062 0.00068 0.00283 0.00000 0.00532 2.62594 + R32 2.04773 0.00073 0.00191 0.00000 0.00375 2.05147 + R33 2.63032 0.00087 0.00308 0.00000 0.00350 2.63382 + R34 3.36701 -0.00071 -0.00106 0.00000 -0.00718 3.35983 + R35 2.63096 -0.00140 -0.00398 0.00000 -0.00962 2.62134 + R36 2.04908 0.00048 0.00120 0.00000 0.00129 2.05037 + R37 2.63054 0.00100 0.00417 0.00000 0.00876 2.63930 + R38 2.05234 -0.00018 -0.00055 0.00000 -0.00152 2.05082 + R39 2.64315 -0.00031 -0.00313 0.00000 -0.00596 2.63719 + R40 2.84479 -0.00035 -0.00122 0.00000 -0.00271 2.84208 + R41 2.05328 -0.00031 -0.00086 0.00000 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3.385494 3.856783 3.418200 2.157502 + 11 I 4.354089 4.904517 4.402879 3.115390 2.152616 + 12 C 4.344948 3.822780 2.530952 1.534728 2.579943 + 13 O 5.014466 4.764242 3.600921 2.360000 2.857042 + 14 O 5.025023 4.196441 2.809057 2.373177 3.643747 + 15 C 5.189213 6.086643 5.938338 4.855012 3.651614 + 16 C 5.078478 6.048925 6.104582 5.235608 4.040371 + 17 C 6.390141 7.434243 7.573480 6.734839 5.528621 + 18 C 7.221266 8.165112 8.285936 7.514643 6.437220 + 19 C 7.068053 8.229789 8.438657 7.571940 6.268057 + 20 C 8.500512 9.492961 9.659962 8.892289 7.787302 + 21 H 7.027574 7.831793 7.890449 7.178163 6.244895 + 22 C 8.371773 9.550107 9.793686 8.943917 7.651002 + 23 H 6.739108 7.947381 8.171738 7.284345 5.929493 + 24 C 9.017609 10.123757 10.347166 9.536742 8.323987 + 25 H 9.224566 10.146990 10.296971 9.573013 8.548927 + 26 H 9.007265 10.238170 10.517887 9.658135 8.325811 + 27 H 10.059670 11.179351 11.424298 10.621210 9.406995 + 28 C 5.311978 5.592516 5.171806 4.385182 3.971183 + 29 C 4.186927 4.604419 4.488040 3.944151 3.381988 + 30 C 3.624851 3.715599 3.654018 3.513543 3.344257 + 31 C 4.399598 4.055885 3.624232 3.569091 3.892708 + 32 C 5.473671 5.135864 4.419427 4.025838 4.399168 + 33 C 5.848231 5.801751 5.125080 4.402578 4.419304 + 34 H 5.984715 6.418649 6.014225 5.084535 4.484159 + 35 H 2.969294 3.149272 3.482494 3.661208 3.431543 + 36 H 4.458710 3.827669 3.438077 3.769434 4.348926 + 37 H 6.818259 6.745866 5.949149 5.115892 5.177173 + 38 S 4.165438 5.053263 5.316855 4.805302 3.801170 + 39 C 6.552049 5.953405 5.050230 4.783419 5.471344 + 40 H 6.410228 5.618203 4.737481 4.760833 5.633668 + 41 H 7.467853 6.918382 6.092868 5.839276 6.439729 + 42 H 6.888640 6.274380 5.193996 4.737661 5.497984 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.143292 0.000000 + 8 H 3.390206 2.487458 0.000000 + 9 H 3.859107 4.298433 2.485985 0.000000 + 10 H 1.081728 2.462544 4.282939 4.940778 0.000000 + 11 I 3.031215 5.168840 5.988256 5.238623 3.064079 + 12 C 3.862203 5.428847 4.676440 2.678537 4.734418 + 13 O 4.227641 6.073525 5.705405 3.887055 4.896639 + 14 O 4.808389 6.087863 4.838944 2.456881 5.764663 + 15 C 3.867893 5.694956 7.109333 6.875232 3.346036 + 16 C 3.942008 5.423414 6.979696 7.060679 3.346022 + 17 C 5.322066 6.583654 8.315174 8.531658 4.595383 + 18 C 6.272744 7.401472 8.984310 9.175316 5.656993 + 19 C 5.963753 7.164404 9.116410 9.445890 5.079271 + 20 C 7.569742 8.598876 10.287626 10.557133 6.879513 + 21 H 6.167908 7.272890 8.615137 8.706291 5.715724 + 22 C 7.317498 8.395817 10.404206 10.795706 6.414236 + 23 H 5.591387 6.829833 8.854038 9.205877 4.644506 + 24 C 8.030184 9.048379 10.941224 11.303391 7.208873 + 25 H 8.361459 9.322717 10.900117 11.144364 7.738063 + 26 H 7.947573 8.979908 11.090774 11.543225 6.984919 + 27 H 9.093542 10.049617 11.978766 12.379708 8.253608 + 28 C 4.512793 6.000551 6.438124 5.771774 4.687421 + 29 C 3.545756 4.754901 5.398009 5.217446 3.704281 + 30 C 3.433290 4.216500 4.350566 4.256422 3.908679 + 31 C 4.321990 5.124690 4.584833 3.886624 4.993549 + 32 C 5.138012 6.294755 5.759967 4.575540 5.759000 + 33 C 5.201117 6.652840 6.577438 5.478612 5.607796 + 34 H 5.014472 6.631049 7.319483 6.672737 4.994166 + 35 H 3.118064 3.372618 3.646466 4.154517 3.590259 + 36 H 4.691560 5.141201 4.126766 3.464332 5.484365 + 37 H 6.085605 7.659650 7.542593 6.226357 6.462271 + 38 S 3.422839 4.407821 5.833762 6.235545 3.061080 + 39 C 6.335682 7.418981 6.450926 4.884271 7.066169 + 40 H 6.416621 7.251375 5.958351 4.384626 7.249982 + 41 H 7.246947 8.279061 7.372550 5.929853 7.910807 + 42 H 6.545948 7.839221 6.853588 4.981686 7.289480 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.417167 0.000000 + 13 O 2.858709 1.256490 0.000000 + 14 O 4.612727 1.242231 2.244419 0.000000 + 15 C 2.148917 5.397269 4.942333 6.519775 0.000000 + 16 C 3.135097 5.988421 5.773215 7.014943 1.338870 + 17 C 4.489014 7.459986 7.183332 8.475418 2.406614 + 18 C 5.493790 8.182380 7.984773 9.083387 3.535817 + 19 C 5.094378 8.314789 7.922997 9.413023 2.986213 + 20 C 6.756966 9.547609 9.300954 10.455107 4.706356 + 21 H 5.476985 7.801078 7.711140 8.594777 3.786438 + 22 C 6.440772 9.665382 9.252690 10.746711 4.312655 + 23 H 4.742654 8.048583 7.600300 9.206906 2.823183 + 24 C 7.169006 10.223535 9.877313 11.222542 5.025777 + 25 H 7.580063 10.188826 9.991632 11.019621 5.608543 + 26 H 7.074936 10.386857 9.914823 11.510879 5.015041 + 27 H 8.228374 11.298326 10.934792 12.292501 6.083690 + 28 C 3.630972 4.690300 4.794963 5.287935 3.488220 + 29 C 3.637830 4.691749 5.007904 5.341082 3.454140 + 30 C 4.322324 4.391897 5.044138 4.808001 4.612587 + 31 C 4.890499 4.060383 4.859044 4.138016 5.538442 + 32 C 4.874878 4.024009 4.606876 4.029967 5.566504 + 33 C 4.273203 4.352505 4.572233 4.659018 4.638373 + 34 H 3.614763 5.311145 5.175003 6.021193 3.009803 + 35 H 4.765090 4.813381 5.560360 5.235300 5.020825 + 36 H 5.667823 4.283202 5.277145 4.113419 6.478037 + 37 H 4.696128 4.778753 4.806898 5.022262 5.058019 + 38 S 3.861233 5.811609 5.980319 6.656753 2.884780 + 39 C 5.982815 4.404945 5.049042 3.997800 6.902689 + 40 H 6.492607 4.462998 5.320480 3.839957 7.552401 + 41 H 6.809891 5.473250 6.042784 5.066372 7.510870 + 42 H 5.796412 4.021339 4.506195 3.557211 6.919311 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.500034 0.000000 + 18 C 2.513364 1.399834 0.000000 + 19 C 2.522994 1.396242 2.405959 0.000000 + 20 C 3.793550 2.422811 1.388320 2.779746 0.000000 + 21 H 2.710921 2.153096 1.085339 3.390488 2.145214 + 22 C 3.802048 2.421539 2.777137 1.392238 2.405230 + 23 H 2.726268 2.148112 3.389641 1.084665 3.864383 + 24 C 4.302508 2.802707 2.410888 2.412863 1.393149 + 25 H 4.655884 3.402050 2.143606 3.864491 1.084773 + 26 H 4.668126 3.400286 3.861820 2.146567 3.390658 + 27 H 5.387163 3.887383 3.393941 3.396805 2.153050 + 28 C 3.162061 4.164555 4.198220 5.474969 5.503449 + 29 C 2.849927 3.987828 4.177612 5.266658 5.533689 + 30 C 4.084932 5.267745 5.459149 6.496785 6.785881 + 31 C 5.194118 6.392677 6.495792 7.660710 7.809748 + 32 C 5.388532 6.526967 6.539777 7.824298 7.820716 + 33 C 4.505246 5.526243 5.494026 6.820117 6.742831 + 34 H 2.744358 3.513539 3.500932 4.788935 4.748202 + 35 H 4.407726 5.559983 5.834983 6.688698 7.124913 + 36 H 6.141306 7.361274 7.483063 8.601999 8.787337 + 37 H 5.073750 5.972092 5.868111 7.222856 7.024290 + 38 S 1.804195 2.736877 3.156703 3.885138 4.465218 + 39 C 6.835473 7.964515 7.932056 9.255974 9.173617 + 40 H 7.460541 8.656066 8.677931 9.935758 9.947558 + 41 H 7.343842 8.333021 8.120881 9.668123 9.275306 + 42 H 7.056244 8.222814 8.285869 9.451874 9.532638 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862470 0.000000 + 23 H 4.287417 2.150758 0.000000 + 24 C 3.392771 1.390037 3.394800 0.000000 + 25 H 2.464237 3.390583 4.949135 2.153188 0.000000 + 26 H 4.947155 1.084752 2.470962 2.149760 4.290511 + 27 H 4.287897 2.151355 4.291576 1.084676 2.483087 + 28 C 3.470995 6.532550 5.837276 6.549592 5.874968 + 29 C 3.534961 6.397518 5.550582 6.514466 5.988964 + 30 C 4.777321 7.646839 6.700472 7.776506 7.187335 + 31 C 5.711286 8.804371 7.873186 8.874686 8.122716 + 32 C 5.707172 8.925440 8.091107 8.928857 8.075432 + 33 C 4.693101 7.864176 7.152434 7.835700 7.009807 + 34 H 2.873061 5.767147 5.226288 5.755268 5.148426 + 35 H 5.249988 7.839962 6.823163 8.034861 7.565612 + 36 H 6.699989 9.759520 8.770925 9.846784 9.085943 + 37 H 5.085684 8.193728 7.584633 8.111626 7.232256 + 38 S 2.877004 5.007092 4.169186 5.248625 5.097114 + 39 C 7.065679 10.342852 9.513394 10.310967 9.359870 + 40 H 7.818050 11.064753 10.141863 11.074970 10.153066 + 41 H 7.178872 10.659129 10.030938 10.487963 9.336347 + 42 H 7.489078 10.565638 9.643459 10.606574 9.772515 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.480736 0.000000 + 28 C 7.525587 7.549986 0.000000 + 29 C 7.364456 7.544628 1.392496 0.000000 + 30 C 8.589654 8.794930 2.407666 1.393756 0.000000 + 31 C 9.768964 9.881165 2.772555 2.407234 1.387156 + 32 C 9.911217 9.914923 2.426746 2.807910 2.426512 + 33 C 8.854258 8.806632 1.389587 2.408432 2.773762 + 34 H 6.757390 6.736578 1.085594 2.151216 3.392848 + 35 H 8.732292 9.043811 3.392886 2.153464 1.085008 + 36 H 10.708714 10.850008 3.857593 3.385796 2.137569 + 37 H 9.172067 9.037567 2.138545 3.385776 3.859007 + 38 S 5.924004 6.286789 2.787807 1.777946 2.722567 + 39 C 11.329227 11.275037 3.810451 4.311772 3.802097 + 40 H 12.040640 12.055667 4.580237 4.811618 4.004657 + 41 H 11.679940 11.397704 4.203703 4.827696 4.418779 + 42 H 11.515434 11.579587 4.126688 4.803618 4.460520 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.396656 0.000000 + 33 C 2.393718 1.395539 0.000000 + 34 H 3.858053 3.406953 2.149500 0.000000 + 35 H 2.145345 3.404438 3.857829 4.292058 0.000000 + 36 H 1.085246 2.149305 3.380281 4.942998 2.457160 + 37 H 3.382544 2.151406 1.085509 2.460060 4.942733 + 38 S 4.024107 4.584860 4.070473 2.947415 2.839308 + 39 C 2.519431 1.503966 2.529469 4.677922 4.663011 + 40 H 2.621762 2.155958 3.429864 5.537319 4.671038 + 41 H 3.200170 2.158566 2.904830 4.976924 5.300284 + 42 H 3.278397 2.147933 2.799099 4.860063 5.353626 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.284524 0.000000 + 38 S 4.859694 4.925651 0.000000 + 39 C 2.717640 2.739471 6.088401 0.000000 + 40 H 2.362274 3.790549 6.546058 1.091821 0.000000 + 41 H 3.409354 2.899919 6.580780 1.095290 1.765875 + 42 H 3.535689 2.708436 6.557180 1.093414 1.765016 + 41 42 + 41 H 0.000000 + 42 H 1.771088 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.807307 -1.046387 3.066066 + 2 6 0 -3.108143 -0.582929 2.903436 + 3 6 0 -3.651480 -0.476511 1.629780 + 4 6 0 -2.922057 -0.826570 0.492754 + 5 6 0 -1.604603 -1.234496 0.686408 + 6 6 0 -1.043168 -1.368071 1.950708 + 7 1 0 -1.377417 -1.149559 4.056469 + 8 1 0 -3.702455 -0.313227 3.769771 + 9 1 0 -4.667846 -0.127562 1.486425 + 10 1 0 -0.022910 -1.704872 2.076302 + 11 53 0 -0.292335 -1.624300 -0.974845 + 12 6 0 -3.604471 -0.788804 -0.881391 + 13 8 0 -3.029951 -1.452985 -1.780034 + 14 8 0 -4.659311 -0.138785 -0.970416 + 15 6 0 1.778441 -1.129146 -0.684066 + 16 6 0 2.265058 -0.202963 0.151376 + 17 6 0 3.747846 0.015898 0.091891 + 18 6 0 4.261486 1.309299 -0.059181 + 19 6 0 4.639457 -1.055863 0.168393 + 20 6 0 5.630458 1.521631 -0.150085 + 21 1 0 3.580330 2.152334 -0.116440 + 22 6 0 6.012480 -0.841549 0.083526 + 23 1 0 4.254374 -2.061075 0.301647 + 24 6 0 6.512294 0.445617 -0.076453 + 25 1 0 6.010047 2.529515 -0.279755 + 26 1 0 6.691903 -1.684328 0.152775 + 27 1 0 7.582126 0.612497 -0.140738 + 28 6 0 0.186976 1.971725 -0.823785 + 29 6 0 0.140690 1.658255 0.532180 + 30 6 0 -0.986184 1.998299 1.278558 + 31 6 0 -2.056894 2.631787 0.664982 + 32 6 0 -2.045035 2.916427 -0.702310 + 33 6 0 -0.904180 2.580063 -1.432269 + 34 1 0 1.056970 1.700351 -1.413685 + 35 1 0 -1.046685 1.727154 2.327396 + 36 1 0 -2.939657 2.865709 1.251300 + 37 1 0 -0.868868 2.780178 -2.498588 + 38 16 0 1.487260 0.865089 1.379959 + 39 6 0 -3.228811 3.574318 -1.356348 + 40 1 0 -4.074125 3.644323 -0.668878 + 41 1 0 -2.986447 4.588974 -1.690105 + 42 1 0 -3.554755 3.000082 -2.227881 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2663156 0.1129882 0.1018723 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3365.7610715024 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3365.7232653616 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3365.7179474561 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.11D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.91D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999987 0.003502 -0.003032 0.002283 Ang= 0.59 deg. + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999980 -0.003133 -0.004141 -0.003570 Ang= -0.72 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37914075. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 1041. + Iteration 1 A*A^-1 deviation from orthogonality is 7.20D-15 for 3550 853. + Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 1008. + Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 3441 1557. + Error on total polarization charges = 0.06443 + SCF Done: E(RwB97XD) = -8316.25109588 A.U. after 16 cycles + NFock= 16 Conv=0.59D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.34 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000147442 -0.000195748 0.000357745 + 2 6 -0.000013226 -0.000094754 -0.000059753 + 3 6 -0.000765062 -0.001524800 -0.000756310 + 4 6 -0.000075528 0.000348552 0.000392640 + 5 6 0.001473967 0.000622145 -0.000577064 + 6 6 -0.001714490 0.000018713 0.000224979 + 7 1 -0.000087312 0.000075851 0.000063279 + 8 1 0.000029652 -0.000025667 0.000044560 + 9 1 -0.000005787 -0.000152333 0.000009890 + 10 1 0.000667103 0.000076080 -0.000880453 + 11 53 0.000139419 -0.000162070 0.002879554 + 12 6 0.001512079 0.000323225 -0.001051179 + 13 8 0.001225310 -0.000385599 0.000787540 + 14 8 -0.000736202 -0.000112780 0.000198172 + 15 6 -0.000821389 -0.000510495 -0.003698985 + 16 6 -0.000088717 -0.000360777 0.000821965 + 17 6 -0.001219854 0.001299466 0.000885903 + 18 6 0.000665652 0.000137506 -0.000462346 + 19 6 0.000075362 0.000010811 -0.000308299 + 20 6 0.000029879 -0.000108489 -0.000299273 + 21 1 0.000452402 -0.000276221 0.000010341 + 22 6 -0.000124358 -0.000290993 0.000119132 + 23 1 -0.000257535 0.000066603 0.000157221 + 24 6 0.000292364 0.000246479 -0.000168751 + 25 1 0.000152410 0.000041091 0.000029010 + 26 1 0.000074328 -0.000023231 -0.000162480 + 27 1 0.000067598 -0.000082497 0.000071189 + 28 6 -0.001038366 -0.000132973 -0.001726076 + 29 6 -0.000302295 -0.000731861 -0.000075223 + 30 6 0.001776185 -0.000654893 -0.000646625 + 31 6 -0.000904599 0.000964927 -0.001606469 + 32 6 -0.000708944 -0.000236908 0.004858848 + 33 6 0.000717014 -0.000812744 -0.000491914 + 34 1 -0.000641371 0.000569096 0.000413948 + 35 1 0.000036764 0.000806746 0.000255614 + 36 1 0.000012788 0.000420829 0.000514011 + 37 1 -0.000107861 0.000760309 0.000143226 + 38 16 0.000210156 -0.000758967 0.002148726 + 39 6 -0.000365483 0.000131225 -0.001458784 + 40 1 0.000274917 -0.000436752 0.000401835 + 41 1 0.000365778 -0.000306656 -0.000970596 + 42 1 -0.000125306 0.001458555 -0.000388750 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004858848 RMS 0.000888796 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.011075692 RMS 0.001811344 + Search for a local minimum. + Step number 68 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 16 17 18 19 45 + 48 49 50 51 52 + 53 54 55 56 57 + 58 59 60 61 62 + 63 65 67 66 68 + 64 + ITU= 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 + ITU= 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 + ITU= -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 + ITU= -1 1 0 -1 1 0 1 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.93822. + Iteration 1 RMS(Cart)= 0.06309136 RMS(Int)= 0.00081896 + Iteration 2 RMS(Cart)= 0.00243257 RMS(Int)= 0.00000310 + Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000299 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62761 0.00052 0.00048 0.00000 0.00049 2.62810 + R2 2.62625 0.00075 0.00038 0.00000 0.00038 2.62664 + R3 2.04959 -0.00003 -0.00016 0.00000 -0.00016 2.04943 + R4 2.62443 0.00033 0.00027 0.00000 0.00027 2.62470 + R5 2.04971 0.00003 0.00012 0.00000 0.00012 2.04983 + R6 2.63712 -0.00013 0.00015 0.00000 0.00015 2.63726 + R7 2.04869 -0.00003 -0.00006 0.00000 -0.00006 2.04862 + R8 2.63181 -0.00208 -0.00005 0.00000 -0.00005 2.63176 + R9 2.90022 -0.00107 -0.00322 0.00000 -0.00322 2.89700 + R10 2.62632 -0.00106 -0.00112 0.00000 -0.00112 2.62520 + R11 4.06785 -0.00145 -0.00642 0.00000 -0.00642 4.06144 + R12 2.04417 0.00071 0.00235 0.00000 0.00235 2.04652 + R13 4.06087 -0.00147 -0.03228 0.00000 -0.03228 4.02859 + R14 2.37442 -0.00017 -0.00109 0.00000 -0.00109 2.37334 + R15 2.34748 0.00065 0.00054 0.00000 0.00054 2.34802 + R16 2.53010 0.00210 0.00321 0.00000 0.00321 2.53331 + R17 2.83465 0.00044 -0.00028 0.00000 -0.00028 2.83437 + R18 3.40944 0.00175 0.00376 0.00000 0.00376 3.41320 + R19 2.64530 0.00027 -0.00118 0.00000 -0.00118 2.64413 + R20 2.63852 0.00016 0.00271 0.00000 0.00271 2.64123 + R21 2.62354 0.00056 0.00164 0.00000 0.00164 2.62519 + R22 2.05099 -0.00048 -0.00083 0.00000 -0.00083 2.05016 + R23 2.63095 -0.00013 -0.00147 0.00000 -0.00147 2.62948 + R24 2.04972 -0.00004 -0.00035 0.00000 -0.00035 2.04937 + R25 2.63267 0.00008 -0.00066 0.00000 -0.00066 2.63201 + R26 2.04992 0.00009 0.00025 0.00000 0.00025 2.05018 + R27 2.62679 -0.00010 0.00092 0.00000 0.00092 2.62771 + R28 2.04989 0.00012 0.00030 0.00000 0.00030 2.05018 + R29 2.04974 0.00004 0.00005 0.00000 0.00005 2.04979 + R30 2.63144 0.00120 0.00276 0.00000 0.00275 2.63419 + R31 2.62594 -0.00065 -0.00206 0.00000 -0.00206 2.62388 + R32 2.05147 -0.00068 -0.00153 0.00000 -0.00153 2.04994 + R33 2.63382 -0.00016 -0.00010 0.00000 -0.00010 2.63372 + R34 3.35983 0.00192 0.00564 0.00000 0.00564 3.36547 + R35 2.62134 0.00224 0.00490 0.00000 0.00490 2.62624 + R36 2.05037 -0.00037 0.00003 0.00000 0.00003 2.05040 + R37 2.63930 -0.00104 -0.00390 0.00000 -0.00389 2.63540 + R38 2.05082 0.00024 0.00086 0.00000 0.00086 2.05167 + R39 2.63719 0.00021 0.00235 0.00000 0.00235 2.63954 + R40 2.84208 0.00061 0.00128 0.00000 0.00128 2.84336 + R41 2.05132 0.00038 0.00095 0.00000 0.00095 2.05227 + R42 2.06324 0.00019 0.00059 0.00000 0.00059 2.06383 + R43 2.06980 -0.00042 -0.00076 0.00000 -0.00076 2.06904 + R44 2.06625 0.00026 0.00017 0.00000 0.00017 2.06642 + A1 2.09171 -0.00008 -0.00046 0.00000 -0.00046 2.09125 + A2 2.10519 -0.00006 -0.00081 0.00000 -0.00081 2.10437 + A3 2.08622 0.00015 0.00133 0.00000 0.00133 2.08755 + A4 2.09303 -0.00006 0.00036 0.00000 0.00036 2.09339 + A5 2.09678 -0.00003 -0.00074 0.00000 -0.00074 2.09604 + A6 2.09334 0.00009 0.00037 0.00000 0.00037 2.09371 + A7 2.12177 -0.00097 -0.00163 0.00000 -0.00163 2.12014 + A8 2.10914 0.00041 -0.00082 0.00000 -0.00082 2.10831 + A9 2.05221 0.00056 0.00251 0.00000 0.00251 2.05472 + A10 2.04276 0.00113 0.00312 0.00000 0.00312 2.04588 + A11 2.08396 0.00334 0.00361 0.00000 0.00361 2.08757 + A12 2.15596 -0.00449 -0.00687 0.00000 -0.00687 2.14909 + A13 2.13743 0.00037 -0.00244 0.00000 -0.00243 2.13500 + A14 2.12047 -0.00410 -0.00635 0.00000 -0.00634 2.11413 + A15 2.02460 0.00380 0.00942 0.00000 0.00943 2.03403 + A16 2.07799 -0.00037 0.00183 0.00000 0.00183 2.07982 + A17 2.09149 0.00106 0.00378 0.00000 0.00378 2.09527 + A18 2.11363 -0.00068 -0.00561 0.00000 -0.00561 2.10802 + A19 2.02784 0.01108 0.01398 0.00000 0.01398 2.04182 + A20 2.00871 -0.00220 -0.00205 0.00000 -0.00205 2.00665 + A21 2.04274 0.00096 -0.00051 0.00000 -0.00051 2.04223 + A22 2.23142 0.00124 0.00261 0.00000 0.00261 2.23403 + A23 2.20690 0.00953 -0.00103 0.00000 -0.00103 2.20588 + A24 2.02135 -0.00625 -0.00784 0.00000 -0.00784 2.01351 + A25 2.31548 0.00663 -0.00005 0.00000 -0.00005 2.31543 + A26 1.94634 -0.00038 0.00787 0.00000 0.00787 1.95421 + A27 2.09648 0.00399 0.01817 0.00000 0.01817 2.11465 + A28 2.11422 -0.00331 -0.01527 0.00000 -0.01527 2.09895 + A29 2.07241 -0.00069 -0.00311 0.00000 -0.00311 2.06930 + A30 2.10621 -0.00002 0.00010 0.00000 0.00010 2.10631 + A31 2.08645 0.00016 0.00111 0.00000 0.00111 2.08756 + A32 2.09047 -0.00014 -0.00120 0.00000 -0.00120 2.08927 + A33 2.10396 0.00078 0.00350 0.00000 0.00350 2.10746 + A34 2.08449 -0.00069 -0.00477 0.00000 -0.00477 2.07972 + A35 2.09471 -0.00009 0.00128 0.00000 0.00128 2.09599 + A36 2.09737 0.00031 0.00198 0.00000 0.00198 2.09935 + A37 2.08860 -0.00002 -0.00045 0.00000 -0.00045 2.08815 + A38 2.09721 -0.00029 -0.00153 0.00000 -0.00153 2.09568 + A39 2.09921 -0.00012 -0.00127 0.00000 -0.00127 2.09794 + A40 2.08772 0.00007 0.00079 0.00000 0.00079 2.08851 + A41 2.09621 0.00005 0.00051 0.00000 0.00051 2.09672 + A42 2.08712 -0.00026 -0.00126 0.00000 -0.00126 2.08586 + A43 2.09712 0.00020 0.00082 0.00000 0.00082 2.09794 + A44 2.09894 0.00007 0.00042 0.00000 0.00042 2.09937 + A45 2.09307 0.00049 0.00049 0.00000 0.00049 2.09356 + A46 2.09382 0.00028 0.00343 0.00000 0.00343 2.09725 + A47 2.09530 -0.00073 -0.00317 0.00000 -0.00317 2.09213 + A48 2.08681 -0.00126 -0.00433 0.00000 -0.00433 2.08248 + A49 2.14072 0.00030 0.00860 0.00000 0.00861 2.14934 + A50 2.05538 0.00092 -0.00517 0.00000 -0.00516 2.05022 + A51 2.09280 0.00056 0.00362 0.00000 0.00363 2.09643 + A52 2.09645 -0.00004 0.00254 0.00000 0.00255 2.09899 + A53 2.09286 -0.00047 -0.00534 0.00000 -0.00533 2.08753 + A54 2.11711 -0.00003 -0.00043 0.00000 -0.00043 2.11669 + A55 2.07982 0.00005 -0.00105 0.00000 -0.00104 2.07878 + A56 2.08505 0.00002 0.00245 0.00000 0.00246 2.08750 + A57 2.05996 -0.00047 -0.00253 0.00000 -0.00253 2.05743 + A58 2.10389 0.00315 0.01406 0.00000 0.01406 2.11795 + A59 2.11931 -0.00268 -0.01151 0.00000 -0.01151 2.10781 + A60 2.11578 0.00072 0.00372 0.00000 0.00373 2.11951 + A61 2.07751 -0.00003 0.00089 0.00000 0.00089 2.07840 + A62 2.08976 -0.00068 -0.00449 0.00000 -0.00449 2.08527 + A63 1.83993 0.00189 0.00067 0.00000 0.00067 1.84060 + A64 1.94295 -0.00074 -0.00086 0.00000 -0.00085 1.94209 + A65 1.94290 -0.00061 -0.00802 0.00000 -0.00802 1.93489 + A66 1.93000 0.00140 0.00786 0.00000 0.00786 1.93786 + A67 1.87947 0.00072 0.00433 0.00000 0.00433 1.88379 + A68 1.88048 0.00032 0.00843 0.00000 0.00843 1.88891 + A69 1.88556 -0.00108 -0.01176 0.00000 -0.01176 1.87380 + D1 0.02962 -0.00019 -0.00991 0.00000 -0.00991 0.01971 + D2 -3.12200 -0.00033 -0.01063 0.00000 -0.01063 -3.13262 + D3 -3.12380 0.00022 -0.00193 0.00000 -0.00193 -3.12573 + D4 0.00777 0.00007 -0.00265 0.00000 -0.00265 0.00512 + D5 -0.01369 0.00045 0.01313 0.00000 0.01313 -0.00056 + D6 3.11478 0.00075 0.01260 0.00000 0.01260 3.12737 + D7 3.13960 0.00005 0.00524 0.00000 0.00524 -3.13835 + D8 -0.01512 0.00035 0.00471 0.00000 0.00471 -0.01041 + D9 0.00110 -0.00036 -0.00668 0.00000 -0.00668 -0.00558 + D10 3.12953 -0.00020 -0.00008 0.00000 -0.00008 3.12944 + D11 -3.13049 -0.00021 -0.00596 0.00000 -0.00596 -3.13644 + D12 -0.00206 -0.00005 0.00064 0.00000 0.00064 -0.00142 + D13 -0.04592 0.00055 0.01905 0.00000 0.01905 -0.02687 + D14 3.06283 -0.00027 0.01473 0.00000 0.01473 3.07756 + D15 3.10843 0.00040 0.01267 0.00000 0.01267 3.12110 + D16 -0.06601 -0.00042 0.00835 0.00000 0.00835 -0.05766 + D17 0.06280 -0.00023 -0.01584 0.00000 -0.01584 0.04696 + D18 -3.03739 -0.00245 -0.04842 0.00000 -0.04843 -3.08582 + D19 -3.04447 0.00046 -0.01158 0.00000 -0.01158 -3.05605 + D20 0.13853 -0.00176 -0.04416 0.00000 -0.04417 0.09436 + D21 -2.81054 0.00000 0.03201 0.00000 0.03201 -2.77852 + D22 0.30605 -0.00005 0.03395 0.00000 0.03395 0.34000 + D23 0.29596 -0.00075 0.02764 0.00000 0.02764 0.32360 + D24 -2.87064 -0.00080 0.02957 0.00000 0.02957 -2.84107 + D25 -0.03395 -0.00022 0.00008 0.00000 0.00008 -0.03388 + D26 3.12094 -0.00054 0.00053 0.00000 0.00054 3.12147 + D27 3.06836 0.00171 0.03093 0.00000 0.03092 3.09928 + D28 -0.05993 0.00140 0.03139 0.00000 0.03138 -0.02855 + D29 2.54354 0.00254 0.01548 0.00000 0.01548 2.55901 + D30 -0.55919 0.00052 -0.01506 0.00000 -0.01506 -0.57425 + D31 -0.45812 -0.00759 0.01102 0.00000 0.01102 -0.44710 + D32 -3.06685 -0.00585 -0.01536 0.00000 -0.01536 -3.08222 + D33 0.08197 -0.00588 -0.01229 0.00000 -0.01229 0.06968 + D34 2.24594 -0.00030 0.00678 0.00000 0.00678 2.25272 + D35 -0.88179 0.00007 0.01912 0.00000 0.01912 -0.86267 + D36 -0.90136 -0.00024 0.00433 0.00000 0.00433 -0.89704 + D37 2.25409 0.00012 0.01666 0.00000 0.01666 2.27076 + D38 -0.89315 -0.00433 0.01686 0.00000 0.01686 -0.87629 + D39 2.25544 -0.00434 0.01991 0.00000 0.01991 2.27534 + D40 -3.11255 0.00036 0.01668 0.00000 0.01668 -3.09587 + D41 0.01739 0.00035 0.01714 0.00000 0.01713 0.03453 + D42 0.01551 -0.00002 0.00445 0.00000 0.00445 0.01996 + D43 -3.13774 -0.00003 0.00490 0.00000 0.00490 -3.13283 + D44 3.11777 -0.00028 -0.01624 0.00000 -0.01625 3.10152 + D45 -0.03090 -0.00026 -0.01471 0.00000 -0.01472 -0.04562 + D46 -0.01015 0.00004 -0.00440 0.00000 -0.00440 -0.01455 + D47 3.12437 0.00007 -0.00287 0.00000 -0.00287 3.12150 + D48 -0.01264 -0.00001 -0.00072 0.00000 -0.00072 -0.01336 + D49 3.12787 0.00002 -0.00074 0.00000 -0.00074 3.12713 + D50 3.14063 -0.00000 -0.00119 0.00000 -0.00120 3.13943 + D51 -0.00204 0.00002 -0.00121 0.00000 -0.00121 -0.00326 + D52 0.00193 -0.00005 0.00058 0.00000 0.00058 0.00251 + D53 3.13304 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3.13892 + D71 -0.00375 0.00031 0.00138 0.00000 0.00139 -0.00236 + D72 0.01208 -0.00032 -0.00634 0.00000 -0.00634 0.00574 + D73 3.10372 0.00075 0.02003 0.00000 0.02003 3.12375 + D74 3.12950 -0.00202 -0.03199 0.00000 -0.03199 3.09750 + D75 -0.06205 -0.00095 -0.00561 0.00000 -0.00562 -0.06767 + D76 -0.56006 0.00129 0.02560 0.00000 0.02560 -0.53446 + D77 2.60651 0.00307 0.05252 0.00000 0.05252 2.65902 + D78 0.02294 -0.00004 -0.01024 0.00000 -0.01025 0.01270 + D79 3.11148 0.00072 0.02036 0.00000 0.02036 3.13184 + D80 -3.06880 -0.00113 -0.03666 0.00000 -0.03667 -3.10547 + D81 0.01974 -0.00037 -0.00606 0.00000 -0.00607 0.01367 + D82 -0.03242 0.00038 0.01830 0.00000 0.01830 -0.01411 + D83 3.11598 0.00037 0.01380 0.00000 0.01381 3.12978 + D84 -3.12080 -0.00037 -0.01235 0.00000 -0.01235 -3.13314 + D85 0.02760 -0.00039 -0.01685 0.00000 -0.01684 0.01075 + D86 0.00739 -0.00037 -0.01013 0.00000 -0.01013 -0.00274 + D87 3.13141 0.00035 0.00713 0.00000 0.00713 3.13854 + D88 -3.14107 -0.00033 -0.00556 0.00000 -0.00555 3.13656 + D89 -0.01705 0.00039 0.01170 0.00000 0.01171 -0.00534 + D90 -0.13748 0.00024 -0.03474 0.00000 -0.03474 -0.17222 + D91 1.95971 0.00023 -0.03524 0.00000 -0.03525 1.92446 + D92 -2.22730 -0.00060 -0.05011 0.00000 -0.05011 -2.27740 + D93 3.01115 0.00022 -0.03941 0.00000 -0.03941 2.97174 + D94 -1.17485 0.00021 -0.03991 0.00000 -0.03991 -1.21476 + D95 0.92133 -0.00063 -0.05477 0.00000 -0.05477 0.86656 + Item Value Threshold Converged? + Maximum Force 0.011076 0.000450 NO + RMS Force 0.001811 0.000300 NO + Maximum Displacement 0.187222 0.001800 NO + RMS Displacement 0.062856 0.001200 NO + Predicted change in Energy=-1.554187D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.427023 -2.878128 2.192653 + 2 6 0 -2.777538 -2.559609 2.286367 + 3 6 0 -3.410980 -1.909209 1.235239 + 4 6 0 -2.720556 -1.555673 0.075080 + 5 6 0 -1.360749 -1.852633 0.027529 + 6 6 0 -0.710360 -2.522939 1.055898 + 7 1 0 -0.925725 -3.398921 3.001134 + 8 1 0 -3.339106 -2.827282 3.174969 + 9 1 0 -4.465681 -1.664334 1.288916 + 10 1 0 0.344515 -2.757414 0.984582 + 11 53 0 -0.155044 -1.273161 -1.654624 + 12 6 0 -3.479702 -0.915129 -1.092637 + 13 8 0 -2.908961 -1.002888 -2.207928 + 14 8 0 -4.581120 -0.400825 -0.835311 + 15 6 0 1.874690 -0.756087 -1.257708 + 16 6 0 2.365402 -0.292545 -0.099493 + 17 6 0 3.821232 0.067884 -0.116852 + 18 6 0 4.264713 1.311732 0.345706 + 19 6 0 4.762883 -0.829200 -0.628745 + 20 6 0 5.608661 1.656222 0.275134 + 21 1 0 3.549424 2.017879 0.754026 + 22 6 0 6.109960 -0.486642 -0.693523 + 23 1 0 4.432389 -1.803214 -0.972502 + 24 6 0 6.537636 0.757947 -0.244478 + 25 1 0 5.932023 2.630453 0.626322 + 26 1 0 6.826338 -1.197948 -1.090862 + 27 1 0 7.587644 1.025755 -0.292883 + 28 6 0 0.012391 1.815699 0.150622 + 29 6 0 0.139265 0.921086 1.212073 + 30 6 0 -0.909828 0.785672 2.119532 + 31 6 0 -2.071086 1.532152 1.959383 + 32 6 0 -2.222553 2.415229 0.890678 + 33 6 0 -1.161084 2.540650 -0.008519 + 34 1 0 0.819868 1.931008 -0.564525 + 35 1 0 -0.834143 0.081855 2.941838 + 36 1 0 -2.881664 1.406975 2.670746 + 37 1 0 -1.252360 3.218868 -0.851794 + 38 16 0 1.620534 -0.017530 1.522805 + 39 6 0 -3.485022 3.213039 0.707332 + 40 1 0 -4.269708 2.874981 1.387577 + 41 1 0 -3.306157 4.275798 0.900551 + 42 1 0 -3.859062 3.125982 -0.316517 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390730 0.000000 + 3 C 2.406560 1.388934 0.000000 + 4 C 2.811802 2.429182 1.395579 0.000000 + 5 C 2.396622 2.758525 2.380170 1.392667 0.000000 + 6 C 1.389955 2.405956 2.775279 2.436902 1.389194 + 7 H 1.084512 2.155122 3.393246 3.896251 3.379731 + 8 H 2.150254 1.084722 2.147225 3.407185 3.843205 + 9 H 3.394626 2.155517 1.084085 2.128537 3.356659 + 10 H 2.147639 3.388360 3.858240 3.415557 2.154647 + 11 I 4.358370 4.905490 4.399657 3.107015 2.149221 + 12 C 4.342809 3.822959 2.532178 1.533024 2.573645 + 13 O 5.007772 4.758082 3.595670 2.356522 2.848911 + 14 O 5.025329 4.202158 2.816315 2.371537 3.636348 + 15 C 5.225835 6.120162 5.956742 4.850973 3.649974 + 16 C 5.130464 6.105878 6.145055 5.243371 4.041561 + 17 C 6.446470 7.498196 7.618525 6.742978 5.528305 + 18 C 7.304930 8.267209 8.371498 7.555741 6.462218 + 19 C 7.104459 8.267415 8.452981 7.551490 6.243155 + 20 C 8.587086 9.599303 9.746179 8.929285 7.806795 + 21 H 7.127802 7.958135 8.006297 7.248716 6.294320 + 22 C 8.417560 9.600237 9.817948 8.928134 7.628718 + 23 H 6.745840 7.948296 8.148852 7.233486 5.879026 + 24 C 9.088259 10.207048 10.405683 9.548250 8.323077 + 25 H 9.324881 10.273701 10.405335 9.627805 8.581441 + 26 H 9.040047 10.271039 10.522325 9.624478 8.289017 + 27 H 10.133233 11.266959 11.485595 10.632880 9.405398 + 28 C 5.317313 5.611455 5.174050 4.340605 3.918842 + 29 C 4.224786 4.666592 4.540411 3.950400 3.368487 + 30 C 3.700848 3.834981 3.781550 3.597279 3.397126 + 31 C 4.463161 4.165153 3.763332 3.675197 3.961491 + 32 C 5.508869 5.196630 4.497982 4.084271 4.438736 + 33 C 5.854831 5.821689 5.139086 4.383925 4.397966 + 34 H 5.981500 6.421414 5.990533 5.010054 4.406989 + 35 H 3.110352 3.344213 3.676534 3.802414 3.537338 + 36 H 4.550458 3.986524 3.652113 3.942172 4.463723 + 37 H 6.817077 6.750187 5.942434 5.080447 5.148309 + 38 S 4.233122 5.136948 5.383054 4.827717 3.806771 + 39 C 6.598778 6.026388 5.149912 4.870808 5.534953 + 40 H 6.467401 5.706940 4.863034 4.873727 5.715078 + 41 H 7.508617 6.994477 6.194942 5.918647 6.488794 + 42 H 6.946949 6.345916 5.287899 4.833988 5.580909 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144218 0.000000 + 8 H 3.390191 2.486242 0.000000 + 9 H 3.859266 4.297880 2.485722 0.000000 + 10 H 1.082971 2.468101 4.286227 4.942209 0.000000 + 11 I 3.035993 5.175798 5.989868 5.234409 3.068871 + 12 C 3.856230 5.426876 4.678521 2.684261 4.725832 + 13 O 4.218645 6.067003 5.699914 3.884432 4.884218 + 14 O 4.802377 6.088416 4.848984 2.474293 5.755641 + 15 C 3.893202 5.741483 7.149975 6.892787 3.372626 + 16 C 3.971134 5.485890 7.049001 7.104449 3.366717 + 17 C 5.350050 6.653884 8.395744 8.581940 4.613353 + 18 C 6.321426 7.495479 9.107922 9.271807 5.686305 + 19 C 5.971865 7.220787 9.170759 9.462625 5.083583 + 20 C 7.616101 8.699641 10.419855 10.655807 6.906137 + 21 H 6.233451 7.376868 8.762899 8.836669 5.755695 + 22 C 7.329648 8.463612 10.475146 10.824103 6.419719 + 23 H 5.574969 6.858969 8.868279 9.181991 4.631565 + 24 C 8.061554 9.138672 11.049730 11.370653 7.226556 + 25 H 8.418030 9.435136 11.056053 11.269271 7.770309 + 26 H 7.947704 9.037876 11.143981 11.549483 6.982366 + 27 H 9.125202 10.144248 12.094038 12.450756 8.270865 + 28 C 4.490620 6.016456 6.475838 5.784417 4.660381 + 29 C 3.550712 4.795560 5.477434 5.281650 3.691238 + 30 C 3.481093 4.276482 4.479819 4.397334 3.926187 + 31 C 4.371684 5.168421 4.700020 4.049832 5.018539 + 32 C 5.167158 6.319820 5.826542 4.672585 5.775369 + 33 C 5.193849 6.662726 6.610073 5.503235 5.596656 + 34 H 4.980463 6.645989 7.343174 6.655732 4.960543 + 35 H 3.218236 3.482485 3.846072 4.355388 3.644384 + 36 H 4.771427 5.199181 4.288639 3.721761 5.531140 + 37 H 6.074652 7.664651 7.558126 6.225250 6.452769 + 38 S 3.453715 4.483603 5.934845 6.309413 3.069996 + 39 C 6.381355 7.451815 6.526562 5.008863 7.098488 + 40 H 6.474296 7.290243 6.047859 4.544615 7.292278 + 41 H 7.279087 8.305433 7.458405 6.064692 7.924678 + 42 H 6.611214 7.885787 6.921140 5.088471 7.346922 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.390777 0.000000 + 13 O 2.821923 1.255915 0.000000 + 14 O 4.585018 1.242516 2.245590 0.000000 + 15 C 2.131836 5.359296 4.883353 6.479360 0.000000 + 16 C 3.119726 5.961476 5.724421 6.986224 1.340571 + 17 C 4.469218 7.431158 7.128439 8.446028 2.401979 + 18 C 5.497021 8.185579 7.958649 9.087157 3.543871 + 19 C 5.043366 8.256076 7.834614 9.356098 2.956789 + 20 C 6.747261 9.543635 9.262091 10.454480 4.702273 + 21 H 5.509593 7.837175 7.720682 8.630288 3.814013 + 22 C 6.386908 9.607524 9.159741 10.692365 4.281170 + 23 H 4.668060 7.962683 7.487470 9.122985 2.778425 + 24 C 7.134836 10.191449 9.807847 11.194578 5.006197 + 25 H 7.582433 10.203261 9.969810 11.038622 5.610719 + 26 H 7.004511 10.309920 9.801119 11.438130 4.974123 + 27 H 8.190761 11.264670 10.861008 12.264101 6.061657 + 28 C 3.581620 4.604110 4.694836 5.194746 3.473561 + 29 C 3.622056 4.666936 4.968879 5.312369 3.453176 + 30 C 4.364945 4.451405 5.091403 4.859759 4.640722 + 31 C 4.960045 4.157909 4.949237 4.224570 5.581653 + 32 C 4.935319 4.074953 4.664336 4.058576 5.608939 + 33 C 4.273983 4.300431 4.522072 4.586121 4.652405 + 34 H 3.522139 5.183213 5.021223 5.889095 2.968775 + 35 H 4.839908 4.926454 5.656998 5.342254 5.067160 + 36 H 5.772903 4.462383 5.441474 4.295198 6.537161 + 37 H 4.693289 4.702020 4.733566 4.917631 5.073802 + 38 S 3.850369 5.801606 5.950263 6.645912 2.888133 + 39 C 6.065771 4.503519 5.157967 4.079362 6.952830 + 40 H 6.587301 4.597881 5.460509 3.971035 7.611558 + 41 H 6.873818 5.563150 6.138805 5.148742 7.537845 + 42 H 5.904468 4.132415 4.639795 3.637153 6.988005 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499883 0.000000 + 18 C 2.525725 1.399212 0.000000 + 19 C 2.513170 1.397678 2.404437 0.000000 + 20 C 3.802205 2.423091 1.389190 2.776627 0.000000 + 21 H 2.732848 2.152856 1.084900 3.389749 2.144899 + 22 C 3.796348 2.424526 2.778324 1.391459 2.404467 + 23 H 2.704940 2.146313 3.386544 1.084481 3.861076 + 24 C 4.304892 2.805589 2.412711 2.411731 1.392799 + 25 H 4.668137 3.402132 2.144223 3.861512 1.084906 + 26 H 4.658596 3.403189 3.863178 2.146479 3.390423 + 27 H 5.389538 3.890291 3.395799 3.396017 2.153255 + 28 C 3.169213 4.199245 4.286523 5.492729 5.599925 + 29 C 2.854610 4.006354 4.233500 5.275411 5.597551 + 30 C 4.100458 5.282003 5.495368 6.506957 6.830106 + 31 C 5.220241 6.416715 6.541780 7.679683 7.863243 + 32 C 5.418654 6.561438 6.602978 7.850560 7.891951 + 33 C 4.524531 5.563252 5.574494 6.843534 6.833163 + 34 H 2.747566 3.560874 3.616487 4.813547 4.869606 + 35 H 4.430233 5.570305 5.852421 6.701178 7.148403 + 36 H 6.172058 7.381915 7.515689 8.621265 8.825343 + 37 H 5.097468 6.017488 5.958965 7.253948 7.126390 + 38 S 1.806187 2.745695 3.184993 3.893884 4.501475 + 39 C 6.867864 7.997038 7.987749 9.281850 9.236100 + 40 H 7.501286 8.695194 8.738740 9.968662 10.015242 + 41 H 7.350948 8.339143 8.149332 9.670014 9.312749 + 42 H 7.104744 8.269144 8.350195 9.490990 9.599376 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863207 0.000000 + 23 H 4.285007 2.150683 0.000000 + 24 C 3.393207 1.390522 3.394354 0.000000 + 25 H 2.463399 3.389680 4.945962 2.152054 0.000000 + 26 H 4.948063 1.084911 2.472114 2.150638 4.290125 + 27 H 4.288071 2.152071 4.291921 1.084702 2.482151 + 28 C 3.593824 6.572191 5.821883 6.622217 5.994343 + 29 C 3.611364 6.423566 5.533995 6.564093 6.068038 + 30 C 4.823677 7.668734 6.693451 7.813708 7.241810 + 31 C 5.768790 8.834192 7.875012 8.920005 8.187372 + 32 C 5.787251 8.964448 8.096602 8.987551 8.161698 + 33 C 4.800380 7.905809 7.147403 7.905947 7.122026 + 34 H 3.032589 5.817795 5.211637 5.845629 5.295419 + 35 H 5.267862 7.858728 6.827291 8.059333 7.591967 + 36 H 6.738390 9.785366 8.779176 9.881446 9.130040 + 37 H 5.203667 8.243762 7.586320 8.192008 7.358424 + 38 S 2.907667 5.028630 4.161941 5.282286 5.138524 + 39 C 7.135406 10.378522 9.522082 10.362775 9.435396 + 40 H 7.891440 11.107160 10.157853 11.133020 10.233016 + 41 H 7.219325 10.671699 10.017375 10.516018 9.387562 + 42 H 7.567008 10.610117 9.668271 10.663213 9.848849 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482179 0.000000 + 28 C 7.553358 7.629230 0.000000 + 29 C 7.383141 7.599619 1.393954 0.000000 + 30 C 8.607534 8.836538 2.405836 1.393704 0.000000 + 31 C 9.793957 9.930770 2.773606 2.411954 1.389748 + 32 C 9.943037 9.978548 2.429423 2.813173 2.426682 + 33 C 8.885240 8.883468 1.388497 2.409095 2.769779 + 34 H 6.793016 6.833451 1.084782 2.153942 3.392315 + 35 H 8.751202 9.070880 3.393188 2.154975 1.085023 + 36 H 10.732223 10.887370 3.859227 3.389664 2.139624 + 37 H 9.210363 9.125118 2.138532 3.387620 3.855716 + 38 S 5.943487 6.323888 2.798167 1.780931 2.721020 + 39 C 11.358453 11.330868 3.807150 4.317785 3.810256 + 40 H 12.076989 12.117771 4.581322 4.825717 4.023651 + 41 H 11.687390 11.430746 4.198481 4.818928 4.405597 + 42 H 11.553085 11.637809 4.113784 4.815057 4.484347 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394596 0.000000 + 33 C 2.391194 1.396783 0.000000 + 34 H 3.858344 3.407112 2.145922 0.000000 + 35 H 2.144437 3.402877 3.854500 4.295312 0.000000 + 36 H 1.085699 2.149336 3.379952 4.943979 2.453931 + 37 H 3.379059 2.150191 1.086013 2.456672 4.940385 + 38 S 4.027428 4.592083 4.077578 2.965605 2.837071 + 39 C 2.528286 1.504642 2.522942 4.668330 4.671670 + 40 H 2.638956 2.156183 3.424092 5.532231 4.692589 + 41 H 3.189689 2.153140 2.904907 4.966747 5.278907 + 42 H 3.304069 2.154218 2.777870 4.835480 5.388296 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283208 0.000000 + 38 S 4.859709 4.936245 0.000000 + 39 C 2.735124 2.723176 6.096580 0.000000 + 40 H 2.393372 3.773252 6.563525 1.092131 0.000000 + 41 H 3.397636 2.899292 6.564461 1.094889 1.768590 + 42 H 3.582462 2.662714 6.579571 1.093504 1.770754 + 41 42 + 41 H 0.000000 + 42 H 1.763246 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.871068 -1.090740 3.056503 + 2 6 0 -3.186757 -0.682568 2.865487 + 3 6 0 -3.700910 -0.579693 1.579329 + 4 6 0 -2.922985 -0.871751 0.458090 + 5 6 0 -1.598211 -1.239449 0.680112 + 6 6 0 -1.068050 -1.371738 1.957331 + 7 1 0 -1.463623 -1.188705 4.056781 + 8 1 0 -3.814842 -0.454100 3.719848 + 9 1 0 -4.727836 -0.273700 1.414916 + 10 1 0 -0.039065 -1.677131 2.101379 + 11 53 0 -0.260307 -1.617248 -0.958921 + 12 6 0 -3.557326 -0.825701 -0.936777 + 13 8 0 -2.943883 -1.474598 -1.819921 + 14 8 0 -4.614236 -0.183219 -1.055111 + 15 6 0 1.788432 -1.101241 -0.674087 + 16 6 0 2.264812 -0.169533 0.163834 + 17 6 0 3.748080 0.046166 0.108691 + 18 6 0 4.288273 1.328621 -0.037233 + 19 6 0 4.621114 -1.043493 0.171598 + 20 6 0 5.661383 1.511792 -0.141472 + 21 1 0 3.626576 2.187319 -0.079703 + 22 6 0 5.996859 -0.859420 0.073631 + 23 1 0 4.213880 -2.039913 0.303535 + 24 6 0 6.522080 0.418173 -0.085900 + 25 1 0 6.061184 2.512422 -0.267651 + 26 1 0 6.658593 -1.717416 0.128261 + 27 1 0 7.594410 0.563351 -0.160812 + 28 6 0 0.120697 1.941742 -0.830751 + 29 6 0 0.106862 1.661983 0.534772 + 30 6 0 -0.993744 2.045704 1.298864 + 31 6 0 -2.066842 2.694179 0.699414 + 32 6 0 -2.078228 2.961900 -0.669196 + 33 6 0 -0.966707 2.572639 -1.420195 + 34 1 0 0.969731 1.648061 -1.438736 + 35 1 0 -1.027986 1.820980 2.359808 + 36 1 0 -2.919741 2.977602 1.308493 + 37 1 0 -0.949446 2.765868 -2.488740 + 38 16 0 1.471783 0.897875 1.386150 + 39 6 0 -3.245748 3.650442 -1.322460 + 40 1 0 -4.092281 3.731114 -0.637169 + 41 1 0 -2.973124 4.661558 -1.641994 + 42 1 0 -3.575800 3.105291 -2.211069 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2637135 0.1130134 0.1013763 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3362.4098555576 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3362.3727878553 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3362.3673685591 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.16D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.96D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000233 -0.000185 0.000129 Ang= 0.04 deg. + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999988 -0.003269 0.002847 -0.002154 Ang= -0.55 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37850112. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1774. + Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 2536 2328. + Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3542. + Iteration 1 A^-1*A deviation from orthogonality is 4.23D-15 for 2587 2536. + Error on total polarization charges = 0.06433 + SCF Done: E(RwB97XD) = -8316.25183738 A.U. after 11 cycles + NFock= 11 Conv=0.38D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000120318 -0.000015328 0.000016624 + 2 6 0.000014626 -0.000131299 -0.000052997 + 3 6 -0.000067786 -0.000015892 0.000020300 + 4 6 0.000127484 0.000060855 0.000106329 + 5 6 0.000249768 0.000066305 0.000143767 + 6 6 0.000002343 0.000200289 0.000272501 + 7 1 -0.000000993 0.000017595 0.000007945 + 8 1 0.000001750 -0.000013647 -0.000037231 + 9 1 0.000027387 0.000018240 0.000046443 + 10 1 -0.000011481 0.000032427 -0.000252375 + 11 53 -0.000230754 -0.000072067 0.000235409 + 12 6 -0.000022503 0.000163491 0.000317841 + 13 8 0.000143153 -0.000195308 -0.000301147 + 14 8 -0.000361412 -0.000082056 -0.000221341 + 15 6 -0.000036349 -0.000258071 -0.000232158 + 16 6 0.000401115 0.000246119 0.000054173 + 17 6 -0.000123376 0.000056843 0.000100843 + 18 6 0.000005764 0.000046023 0.000027795 + 19 6 0.000013834 0.000049628 -0.000079180 + 20 6 0.000009163 0.000005166 0.000010952 + 21 1 0.000003392 -0.000024081 -0.000002927 + 22 6 0.000004304 -0.000010953 -0.000016744 + 23 1 0.000066157 -0.000027463 0.000025555 + 24 6 0.000017441 -0.000004159 -0.000015751 + 25 1 0.000005105 0.000008981 0.000020320 + 26 1 0.000010687 -0.000013981 0.000017538 + 27 1 0.000007015 -0.000003379 0.000010025 + 28 6 -0.000054636 -0.000014901 -0.000222533 + 29 6 0.000042180 0.000056623 0.000438365 + 30 6 0.000165179 -0.000204430 -0.000216341 + 31 6 -0.000005204 0.000348401 -0.000029444 + 32 6 -0.000150616 -0.000321672 0.000412184 + 33 6 0.000093381 -0.000121848 -0.000008483 + 34 1 -0.000128450 0.000137840 0.000134063 + 35 1 0.000080106 0.000038840 -0.000120474 + 36 1 -0.000066387 -0.000042160 -0.000043314 + 37 1 0.000014463 0.000026365 -0.000034820 + 38 16 -0.000276045 -0.000285148 -0.000325524 + 39 6 0.000142510 0.000146137 -0.000156175 + 40 1 0.000037945 -0.000038989 -0.000010765 + 41 1 -0.000028181 0.000073982 -0.000016538 + 42 1 -0.000001758 0.000096684 -0.000022709 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000438365 RMS 0.000142536 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000998523 RMS 0.000190601 + Search for a local minimum. + Step number 69 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 16 17 18 19 45 + 48 49 50 51 52 + 53 54 55 56 57 + 58 59 60 61 62 + 63 65 67 66 68 + 64 69 + ITU= 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 + ITU= 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 + ITU= 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 + ITU= 1 -1 1 0 -1 1 0 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00000 0.00363 0.00547 0.00680 0.00766 + Eigenvalues --- 0.01304 0.01429 0.01546 0.01649 0.01711 + Eigenvalues --- 0.01729 0.01764 0.01845 0.01926 0.01999 + Eigenvalues --- 0.02121 0.02192 0.02285 0.02373 0.02389 + Eigenvalues --- 0.02449 0.02538 0.02569 0.02596 0.02639 + Eigenvalues --- 0.02717 0.02845 0.02849 0.02905 0.02954 + Eigenvalues --- 0.02961 0.03035 0.03390 0.04497 0.05708 + Eigenvalues --- 0.05861 0.07329 0.09949 0.10546 0.10696 + Eigenvalues --- 0.11019 0.11185 0.11211 0.11396 0.11579 + Eigenvalues --- 0.11771 0.12000 0.12146 0.12232 0.12248 + Eigenvalues --- 0.12306 0.12473 0.12504 0.12752 0.13848 + Eigenvalues --- 0.14563 0.15376 0.16193 0.16877 0.17702 + Eigenvalues --- 0.18176 0.18704 0.18787 0.19205 0.19296 + Eigenvalues --- 0.19433 0.19488 0.19639 0.19983 0.20369 + Eigenvalues --- 0.21523 0.21634 0.22935 0.23536 0.26162 + Eigenvalues --- 0.26836 0.28141 0.29597 0.30022 0.31694 + Eigenvalues --- 0.32616 0.33415 0.34104 0.34672 0.35472 + Eigenvalues --- 0.35755 0.35872 0.36024 0.36101 0.36156 + Eigenvalues --- 0.36175 0.36186 0.36263 0.36307 0.36385 + Eigenvalues --- 0.36516 0.36517 0.38229 0.38599 0.39850 + Eigenvalues --- 0.42026 0.42381 0.42479 0.42610 0.43474 + Eigenvalues --- 0.44593 0.47311 0.47686 0.47783 0.47864 + Eigenvalues --- 0.48017 0.48623 0.51683 0.51826 0.52008 + Eigenvalues --- 0.55157 0.59868 0.73556 0.82804 2.52653 + RFO step: Lambda=-6.64893292D-05 EMin= 7.08768161D-07 + Quartic linear search produced a step of -0.02906. + Iteration 1 RMS(Cart)= 0.03822019 RMS(Int)= 0.00226323 + Iteration 2 RMS(Cart)= 0.00235618 RMS(Int)= 0.00000730 + Iteration 3 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000325 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62810 -0.00001 0.00000 -0.00005 -0.00005 2.62805 + R2 2.62664 0.00005 0.00000 0.00042 0.00042 2.62705 + R3 2.04943 -0.00001 -0.00000 -0.00004 -0.00004 2.04939 + R4 2.62470 0.00001 0.00000 0.00024 0.00024 2.62495 + R5 2.04983 -0.00003 0.00000 -0.00013 -0.00013 2.04970 + R6 2.63726 0.00004 0.00000 -0.00008 -0.00008 2.63718 + R7 2.04862 -0.00002 -0.00000 -0.00004 -0.00004 2.04859 + R8 2.63176 0.00010 -0.00000 0.00013 0.00013 2.63189 + R9 2.89700 0.00024 -0.00001 -0.00003 -0.00003 2.89696 + R10 2.62520 -0.00016 -0.00000 -0.00054 -0.00054 2.62465 + R11 4.06144 -0.00000 -0.00001 -0.00009 -0.00011 4.06133 + R12 2.04652 -0.00000 0.00000 -0.00023 -0.00023 2.04629 + R13 4.02859 0.00018 -0.00006 0.00417 0.00411 4.03270 + R14 2.37334 0.00035 -0.00000 0.00162 0.00162 2.37495 + R15 2.34802 0.00024 0.00000 -0.00023 -0.00023 2.34778 + R16 2.53331 0.00017 0.00001 0.00095 0.00096 2.53427 + R17 2.83437 0.00004 -0.00000 -0.00015 -0.00015 2.83422 + R18 3.41320 -0.00012 0.00001 0.00016 0.00017 3.41337 + R19 2.64413 0.00006 -0.00000 0.00033 0.00033 2.64446 + R20 2.64123 0.00009 0.00001 0.00073 0.00073 2.64196 + R21 2.62519 0.00002 0.00000 0.00014 0.00014 2.62533 + R22 2.05016 -0.00002 -0.00000 -0.00028 -0.00028 2.04988 + R23 2.62948 0.00003 -0.00000 -0.00020 -0.00020 2.62928 + R24 2.04937 -0.00001 -0.00000 -0.00006 -0.00006 2.04931 + R25 2.63201 0.00001 -0.00000 -0.00009 -0.00009 2.63192 + R26 2.05018 0.00002 0.00000 0.00001 0.00001 2.05019 + R27 2.62771 0.00001 0.00000 -0.00004 -0.00004 2.62767 + R28 2.05018 0.00001 0.00000 0.00002 0.00002 2.05020 + R29 2.04979 0.00001 0.00000 0.00000 0.00000 2.04979 + R30 2.63419 0.00005 0.00001 -0.00026 -0.00025 2.63394 + R31 2.62388 -0.00023 -0.00000 -0.00021 -0.00021 2.62367 + R32 2.04994 -0.00017 -0.00000 -0.00070 -0.00070 2.04924 + R33 2.63372 -0.00022 -0.00000 -0.00083 -0.00083 2.63289 + R34 3.36547 -0.00005 0.00001 -0.00130 -0.00129 3.36419 + R35 2.62624 0.00028 0.00001 0.00026 0.00027 2.62652 + R36 2.05040 -0.00011 0.00000 -0.00085 -0.00085 2.04954 + R37 2.63540 -0.00013 -0.00001 0.00023 0.00022 2.63563 + R38 2.05167 0.00003 0.00000 0.00019 0.00019 2.05186 + R39 2.63954 -0.00003 0.00000 0.00018 0.00019 2.63973 + R40 2.84336 0.00004 0.00000 0.00009 0.00009 2.84345 + R41 2.05227 0.00004 0.00000 0.00010 0.00010 2.05236 + R42 2.06383 -0.00002 0.00000 0.00011 0.00011 2.06394 + R43 2.06904 0.00006 -0.00000 0.00097 0.00097 2.07001 + R44 2.06642 0.00001 0.00000 -0.00082 -0.00082 2.06561 + A1 2.09125 -0.00001 -0.00000 0.00048 0.00048 2.09173 + A2 2.10437 0.00000 -0.00000 -0.00033 -0.00033 2.10405 + A3 2.08755 0.00000 0.00000 -0.00016 -0.00016 2.08740 + A4 2.09339 0.00004 0.00000 0.00080 0.00079 2.09418 + A5 2.09604 -0.00001 -0.00000 -0.00047 -0.00047 2.09556 + A6 2.09371 -0.00003 0.00000 -0.00032 -0.00031 2.09340 + A7 2.12014 -0.00005 -0.00000 -0.00124 -0.00124 2.11889 + A8 2.10831 -0.00001 -0.00000 -0.00044 -0.00044 2.10787 + A9 2.05472 0.00006 0.00000 0.00165 0.00166 2.05637 + A10 2.04588 -0.00001 0.00001 0.00015 0.00015 2.04604 + A11 2.08757 0.00013 0.00001 0.00148 0.00149 2.08906 + A12 2.14909 -0.00013 -0.00001 -0.00186 -0.00188 2.14721 + A13 2.13500 0.00004 -0.00000 0.00136 0.00135 2.13635 + A14 2.11413 -0.00006 -0.00001 -0.00445 -0.00446 2.10967 + A15 2.03403 0.00003 0.00002 0.00308 0.00310 2.03712 + A16 2.07982 -0.00000 0.00000 -0.00149 -0.00150 2.07832 + A17 2.09527 0.00025 0.00001 0.00307 0.00307 2.09833 + A18 2.10802 -0.00025 -0.00001 -0.00148 -0.00150 2.10652 + A19 2.04182 0.00029 0.00003 -0.00367 -0.00364 2.03818 + A20 2.00665 -0.00030 -0.00000 -0.00237 -0.00237 2.00428 + A21 2.04223 0.00042 -0.00000 0.00257 0.00256 2.04479 + A22 2.23403 -0.00013 0.00000 -0.00030 -0.00030 2.23374 + A23 2.20588 -0.00032 -0.00000 -0.00326 -0.00327 2.20261 + A24 2.01351 0.00061 -0.00002 0.00406 0.00404 2.01755 + A25 2.31543 -0.00053 -0.00000 -0.00246 -0.00246 2.31297 + A26 1.95421 -0.00008 0.00002 -0.00163 -0.00162 1.95260 + A27 2.11465 -0.00012 0.00003 0.00063 0.00066 2.11531 + A28 2.09895 0.00019 -0.00003 0.00035 0.00032 2.09927 + A29 2.06930 -0.00007 -0.00001 -0.00091 -0.00091 2.06838 + A30 2.10631 0.00004 0.00000 0.00049 0.00049 2.10679 + A31 2.08756 -0.00003 0.00000 -0.00033 -0.00033 2.08723 + A32 2.08927 -0.00001 -0.00000 -0.00015 -0.00015 2.08912 + A33 2.10746 0.00001 0.00001 0.00039 0.00040 2.10786 + A34 2.07972 0.00006 -0.00001 0.00129 0.00128 2.08100 + A35 2.09599 -0.00007 0.00000 -0.00170 -0.00170 2.09429 + A36 2.09935 -0.00000 0.00000 0.00007 0.00008 2.09942 + A37 2.08815 -0.00000 -0.00000 -0.00033 -0.00033 2.08782 + A38 2.09568 0.00000 -0.00000 0.00026 0.00026 2.09594 + A39 2.09794 0.00002 -0.00000 0.00021 0.00021 2.09816 + A40 2.08851 -0.00001 0.00000 -0.00035 -0.00035 2.08816 + A41 2.09672 -0.00001 0.00000 0.00012 0.00012 2.09684 + A42 2.08586 -0.00001 -0.00000 -0.00024 -0.00024 2.08562 + A43 2.09794 0.00000 0.00000 0.00018 0.00019 2.09812 + A44 2.09937 0.00000 0.00000 0.00005 0.00005 2.09942 + A45 2.09356 0.00004 0.00000 -0.00031 -0.00031 2.09325 + A46 2.09725 0.00008 0.00001 0.00135 0.00135 2.09860 + A47 2.09213 -0.00011 -0.00001 -0.00095 -0.00096 2.09117 + A48 2.08248 -0.00006 -0.00001 -0.00012 -0.00013 2.08235 + A49 2.14934 -0.00013 0.00002 -0.00086 -0.00084 2.14849 + A50 2.05022 0.00018 -0.00001 0.00112 0.00111 2.05133 + A51 2.09643 0.00004 0.00001 0.00078 0.00079 2.09721 + A52 2.09899 -0.00012 0.00000 -0.00283 -0.00283 2.09617 + A53 2.08753 0.00009 -0.00001 0.00201 0.00199 2.08952 + A54 2.11669 -0.00006 -0.00000 -0.00058 -0.00058 2.11611 + A55 2.07878 0.00006 -0.00000 0.00048 0.00047 2.07925 + A56 2.08750 0.00000 0.00000 0.00003 0.00003 2.08754 + A57 2.05743 -0.00003 -0.00000 -0.00038 -0.00039 2.05704 + A58 2.11795 0.00041 0.00003 0.00145 0.00146 2.11941 + A59 2.10781 -0.00038 -0.00002 -0.00109 -0.00113 2.10668 + A60 2.11951 0.00007 0.00001 0.00060 0.00061 2.12012 + A61 2.07840 -0.00005 0.00000 -0.00072 -0.00072 2.07768 + A62 2.08527 -0.00002 -0.00001 0.00012 0.00011 2.08538 + A63 1.84060 0.00055 0.00000 0.00327 0.00327 1.84387 + A64 1.94209 -0.00009 -0.00000 -0.00027 -0.00028 1.94181 + A65 1.93489 0.00005 -0.00002 -0.00020 -0.00021 1.93467 + A66 1.93786 0.00008 0.00002 0.00072 0.00074 1.93860 + A67 1.88379 0.00001 0.00001 -0.00275 -0.00274 1.88105 + A68 1.88891 0.00002 0.00002 0.00163 0.00164 1.89056 + A69 1.87380 -0.00008 -0.00002 0.00086 0.00083 1.87464 + D1 0.01971 -0.00001 -0.00002 -0.00064 -0.00066 0.01905 + D2 -3.13262 -0.00003 -0.00002 0.00022 0.00020 -3.13243 + D3 -3.12573 0.00002 -0.00000 -0.00190 -0.00190 -3.12763 + D4 0.00512 -0.00001 -0.00001 -0.00104 -0.00104 0.00408 + D5 -0.00056 0.00001 0.00003 -0.00595 -0.00593 -0.00649 + D6 3.12737 0.00008 0.00002 0.00284 0.00288 3.13025 + D7 -3.13835 -0.00002 0.00001 -0.00471 -0.00470 3.14014 + D8 -0.01041 0.00005 0.00001 0.00409 0.00410 -0.00631 + D9 -0.00558 0.00002 -0.00001 0.00669 0.00668 0.00110 + D10 3.12944 -0.00005 -0.00000 0.00288 0.00288 3.13232 + D11 -3.13644 0.00004 -0.00001 0.00583 0.00582 -3.13062 + D12 -0.00142 -0.00003 0.00000 0.00202 0.00202 0.00060 + D13 -0.02687 -0.00003 0.00004 -0.00577 -0.00573 -0.03260 + D14 3.07756 -0.00026 0.00003 -0.01232 -0.01229 3.06526 + D15 3.12110 0.00004 0.00002 -0.00206 -0.00203 3.11907 + D16 -0.05766 -0.00019 0.00002 -0.00861 -0.00859 -0.06625 + D17 0.04696 0.00003 -0.00003 -0.00102 -0.00104 0.04591 + D18 -3.08582 -0.00014 -0.00009 -0.00036 -0.00045 -3.08627 + D19 -3.05605 0.00027 -0.00002 0.00570 0.00568 -3.05037 + D20 0.09436 0.00010 -0.00008 0.00636 0.00627 0.10063 + D21 -2.77852 0.00028 0.00006 0.02797 0.02803 -2.75049 + D22 0.34000 -0.00016 0.00006 0.02366 0.02372 0.36372 + D23 0.32360 0.00004 0.00005 0.02107 0.02112 0.34472 + D24 -2.84107 -0.00041 0.00006 0.01675 0.01681 -2.82426 + D25 -0.03388 -0.00002 0.00000 0.00688 0.00688 -0.02699 + 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10.394861 10.643967 6.876003 + 21 H 6.204852 7.338573 8.735834 8.823790 5.722770 + 22 C 7.316520 8.451334 10.465668 10.817167 6.404380 + 23 H 5.575283 6.868724 8.873795 9.181009 4.632716 + 24 C 8.040994 9.112369 11.030700 11.360900 7.202337 + 25 H 8.387882 9.390990 11.024088 11.255118 7.735419 + 26 H 7.937905 9.031044 11.137863 11.543563 6.971236 + 27 H 9.103291 10.114465 12.072276 12.440283 8.245196 + 28 C 4.486049 6.015797 6.477461 5.783116 4.655485 + 29 C 3.540285 4.791163 5.473797 5.273224 3.682898 + 30 C 3.472658 4.274704 4.477282 4.386175 3.921558 + 31 C 4.370699 5.172543 4.705170 4.045331 5.019338 + 32 C 5.169681 6.326143 5.836067 4.676572 5.777631 + 33 C 5.194234 6.666261 6.616911 5.507161 5.596049 + 34 H 4.978396 6.646351 7.345918 6.657453 4.957263 + 35 H 3.201821 3.474420 3.836577 4.337077 3.634106 + 36 H 4.769846 5.203542 4.293270 3.712642 5.532129 + 37 H 6.076997 7.669466 7.567345 6.233468 6.453046 + 38 S 3.429922 4.468387 5.921622 6.293232 3.047017 + 39 C 6.393523 7.466723 6.548217 5.029155 7.108506 + 40 H 6.436123 7.278251 6.031214 4.478513 7.260531 + 41 H 7.270232 8.263923 7.407180 6.040562 7.919787 + 42 H 6.702133 7.989186 7.060212 5.247878 7.420032 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.381322 0.000000 + 13 O 2.818891 1.256770 0.000000 + 14 O 4.569593 1.242393 2.246085 0.000000 + 15 C 2.134010 5.354672 4.889318 6.466627 0.000000 + 16 C 3.119775 5.956702 5.733273 6.973148 1.341078 + 17 C 4.472832 7.428816 7.142012 8.434714 2.405383 + 18 C 5.508150 8.191675 7.988619 9.082123 3.554102 + 19 C 5.043149 8.249257 7.837054 9.342226 2.954959 + 20 C 6.760082 9.551180 9.294244 10.450872 4.712915 + 21 H 5.523787 7.848182 7.760244 8.628873 3.826780 + 22 C 6.390199 9.603542 9.167741 10.680565 4.282630 + 23 H 4.663405 7.951851 7.478432 9.107367 2.771843 + 24 C 7.144265 10.194301 9.829916 11.187722 5.013323 + 25 H 7.598384 10.215146 10.010649 11.038350 5.623545 + 26 H 7.005191 10.302752 9.801950 11.424286 4.972988 + 27 H 8.201467 11.268834 10.885321 12.258421 6.069416 + 28 C 3.585028 4.612974 4.731571 5.186734 3.475827 + 29 C 3.622286 4.667418 4.990620 5.300616 3.456607 + 30 C 4.363627 4.450791 5.109021 4.848619 4.644113 + 31 C 4.960806 4.165741 4.977312 4.218862 5.585471 + 32 C 4.938286 4.092129 4.707516 4.057527 5.612033 + 33 C 4.278019 4.317262 4.569866 4.583002 4.654342 + 34 H 3.531262 5.194824 5.061905 5.883249 2.973850 + 35 H 4.833543 4.918122 5.661701 5.328278 5.067411 + 36 H 5.771116 4.466041 5.461835 4.288313 6.540243 + 37 H 4.698481 4.723635 4.789418 4.918007 5.074499 + 38 S 3.843471 5.790819 5.954241 6.627814 2.887148 + 39 C 6.075248 4.537656 5.216492 4.097581 6.958285 + 40 H 6.520510 4.510514 5.392275 3.858821 7.575055 + 41 H 6.928281 5.620959 6.249244 5.182318 7.587087 + 42 H 5.953933 4.281199 4.789641 3.790811 6.995890 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499804 0.000000 + 18 C 2.526275 1.399385 0.000000 + 19 C 2.513663 1.398066 2.404267 0.000000 + 20 C 3.802934 2.423645 1.389266 2.776490 0.000000 + 21 H 2.733326 2.152689 1.084751 3.389508 2.144754 + 22 C 3.796840 2.425045 2.778105 1.391353 2.404240 + 23 H 2.706952 2.147425 3.386968 1.084449 3.860874 + 24 C 4.305722 2.806402 2.412789 2.411767 1.392753 + 25 H 4.668669 3.402473 2.144093 3.861383 1.084913 + 26 H 4.658852 3.403531 3.862956 2.146179 3.390291 + 27 H 5.390390 3.891103 3.395940 3.396023 2.153326 + 28 C 3.171037 4.202409 4.295544 5.493450 5.608954 + 29 C 2.857692 4.007992 4.232099 5.279428 5.595918 + 30 C 4.103482 5.282661 5.489743 6.511956 6.823699 + 31 C 5.223632 6.418715 6.540928 7.684029 7.861720 + 32 C 5.421431 6.564520 6.609033 7.852710 7.898157 + 33 C 4.526151 5.566589 5.585285 6.843556 6.844597 + 34 H 2.750833 3.566241 3.631832 4.814000 4.884519 + 35 H 4.430274 5.567053 5.838936 6.704870 7.133681 + 36 H 6.175244 7.383592 7.513155 8.626221 8.821891 + 37 H 5.098013 6.021002 5.974480 7.251658 7.143479 + 38 S 1.806275 2.744229 3.174383 3.899266 4.491961 + 39 C 6.871326 7.999755 7.993104 9.283385 9.241313 + 40 H 7.486501 8.692000 8.755661 9.957338 10.037662 + 41 H 7.381164 8.372434 8.184485 9.705318 9.350600 + 42 H 7.101644 8.248099 8.314147 9.472708 9.554382 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862838 0.000000 + 23 H 4.285656 2.149527 0.000000 + 24 C 3.393063 1.390501 3.393650 0.000000 + 25 H 2.462950 3.389610 4.945769 2.152176 0.000000 + 26 H 4.947689 1.084921 2.470072 2.150699 4.290240 + 27 H 4.287996 2.152082 4.290895 1.084703 2.482527 + 28 C 3.607549 6.574263 5.821909 6.628087 6.005623 + 29 C 3.607249 6.426278 5.541482 6.564598 6.064154 + 30 C 4.813149 7.671322 6.703877 7.811465 7.231114 + 31 C 5.765756 8.837157 7.883088 8.920553 8.183290 + 32 C 5.795482 8.967059 8.099432 8.992195 8.168955 + 33 C 4.816867 7.907701 7.145875 7.913095 7.137129 + 34 H 3.056225 5.820628 5.209684 5.854848 5.314300 + 35 H 5.246916 7.858714 6.838761 8.051266 7.570754 + 36 H 6.732703 9.788544 8.788633 9.881006 9.123050 + 37 H 5.228101 8.244766 7.580171 8.201865 7.382328 + 38 S 2.889618 5.031156 4.173356 5.278699 5.124771 + 39 C 7.143090 10.380072 9.524710 10.366243 9.441679 + 40 H 7.919664 11.103698 10.136079 11.144969 10.267496 + 41 H 7.252909 10.709477 10.053366 10.555213 9.425356 + 42 H 7.527830 10.580989 9.663752 10.622392 9.794647 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482323 0.000000 + 28 C 7.553978 7.635705 0.000000 + 29 C 7.386582 7.599702 1.393820 0.000000 + 30 C 8.611878 8.833318 2.405254 1.393267 0.000000 + 31 C 9.797754 9.930737 2.773968 2.412245 1.389893 + 32 C 9.944799 9.983555 2.429831 2.813407 2.426513 + 33 C 8.885127 8.891626 1.388386 2.408667 2.768849 + 34 H 6.793458 6.843559 1.084410 2.154333 3.391902 + 35 H 8.754265 9.061227 3.391152 2.152491 1.084572 + 36 H 10.736728 10.886078 3.859669 3.390013 2.140125 + 37 H 9.208042 9.136810 2.138031 3.387020 3.854832 + 38 S 5.948282 6.319600 2.796809 1.780250 2.720951 + 39 C 11.359093 11.334581 3.806849 4.318065 3.810986 + 40 H 12.067813 12.133849 4.573680 4.827543 4.036165 + 41 H 11.725844 11.471435 4.235132 4.815224 4.364176 + 42 H 11.526440 11.591895 4.084808 4.818005 4.515031 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394713 0.000000 + 33 C 2.391103 1.396884 0.000000 + 34 H 3.858328 3.406685 2.144931 0.000000 + 35 H 2.145412 3.403165 3.853096 4.293298 0.000000 + 36 H 1.085798 2.149543 3.380026 4.944052 2.456225 + 37 H 3.379132 2.150390 1.086064 2.454816 4.939015 + 38 S 4.027603 4.591774 4.076220 2.964992 2.834612 + 39 C 2.529466 1.504690 2.522263 4.666673 4.673800 + 40 H 2.656658 2.156073 3.412074 5.519252 4.711688 + 41 H 3.135556 2.153420 2.960635 5.021403 5.220224 + 42 H 3.343554 2.154457 2.733131 4.789867 5.434039 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283518 0.000000 + 38 S 4.860216 4.934414 0.000000 + 39 C 2.737158 2.722136 6.096260 0.000000 + 40 H 2.425869 3.752790 6.566816 1.092189 0.000000 + 41 H 3.309607 3.001162 6.557658 1.095402 1.767286 + 42 H 3.645947 2.576808 6.582240 1.093072 1.771503 + 41 42 + 41 H 0.000000 + 42 H 1.763852 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.851262 -1.068981 3.067748 + 2 6 0 -3.168808 -0.665105 2.880617 + 3 6 0 -3.689167 -0.566987 1.596447 + 4 6 0 -2.916587 -0.867693 0.473853 + 5 6 0 -1.590122 -1.231808 0.692087 + 6 6 0 -1.051242 -1.351737 1.966562 + 7 1 0 -1.439518 -1.161170 4.066792 + 8 1 0 -3.793612 -0.435377 3.736957 + 9 1 0 -4.716962 -0.261711 1.436304 + 10 1 0 -0.021418 -1.656546 2.104830 + 11 53 0 -0.267657 -1.620863 -0.956740 + 12 6 0 -3.558187 -0.843514 -0.918222 + 13 8 0 -2.959781 -1.526333 -1.787209 + 14 8 0 -4.606162 -0.189023 -1.048337 + 15 6 0 1.785059 -1.104378 -0.685450 + 16 6 0 2.263156 -0.170949 0.150388 + 17 6 0 3.746609 0.044339 0.101088 + 18 6 0 4.289072 1.328573 -0.020385 + 19 6 0 4.619255 -1.046904 0.148708 + 20 6 0 5.662893 1.512482 -0.114468 + 21 1 0 3.628459 2.188446 -0.050286 + 22 6 0 5.995424 -0.862278 0.059629 + 23 1 0 4.212670 -2.045448 0.265450 + 24 6 0 6.522564 0.417442 -0.074284 + 25 1 0 6.063745 2.515084 -0.220037 + 26 1 0 6.656083 -1.721724 0.103614 + 27 1 0 7.595425 0.563026 -0.140268 + 28 6 0 0.118428 1.941594 -0.845996 + 29 6 0 0.105186 1.665581 0.520158 + 30 6 0 -0.994181 2.052615 1.283564 + 31 6 0 -2.067343 2.701071 0.683873 + 32 6 0 -2.079513 2.965020 -0.685582 + 33 6 0 -0.968806 2.572003 -1.436016 + 34 1 0 0.967630 1.649712 -1.453947 + 35 1 0 -1.026330 1.827654 2.344061 + 36 1 0 -2.920820 2.984344 1.292388 + 37 1 0 -0.951659 2.762080 -2.505180 + 38 16 0 1.468134 0.898023 1.370170 + 39 6 0 -3.240708 3.663343 -1.339848 + 40 1 0 -4.131790 3.625504 -0.709437 + 41 1 0 -3.007216 4.717267 -1.525947 + 42 1 0 -3.481770 3.206727 -2.303277 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2630228 0.1131414 0.1013769 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3362.6498939363 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3362.6128470054 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3362.6074325950 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.18D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.94D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999997 0.002192 -0.000667 0.000107 Ang= 0.26 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37701075. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2210. + Iteration 1 A*A^-1 deviation from orthogonality is 5.88D-15 for 3540 851. + Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2210. + Iteration 1 A^-1*A deviation from orthogonality is 9.53D-15 for 2852 2531. + Error on total polarization charges = 0.06432 + SCF Done: E(RwB97XD) = -8316.25185181 A.U. after 15 cycles + NFock= 15 Conv=0.39D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000102413 0.000107370 0.000071732 + 2 6 0.000101758 0.000078316 0.000093111 + 3 6 0.000024270 -0.000219239 -0.000225982 + 4 6 0.000020431 0.000114363 0.000123544 + 5 6 0.000034367 0.000374246 -0.000164940 + 6 6 -0.000390672 -0.000278107 -0.000253113 + 7 1 -0.000006893 -0.000021362 0.000011374 + 8 1 -0.000007373 0.000024146 0.000031227 + 9 1 -0.000032589 -0.000021303 -0.000044863 + 10 1 -0.000074504 -0.000024065 0.000051495 + 11 53 0.000322474 -0.000145707 0.000431452 + 12 6 0.000073676 -0.000272340 -0.000342630 + 13 8 -0.000146154 0.000183312 0.000365211 + 14 8 -0.000082310 -0.000060196 0.000029201 + 15 6 -0.000146486 -0.000168157 -0.000082450 + 16 6 0.000081536 0.000201981 0.000006712 + 17 6 0.000007806 0.000035302 -0.000107444 + 18 6 0.000017520 -0.000030528 -0.000076027 + 19 6 -0.000013134 -0.000014846 0.000086377 + 20 6 -0.000021468 -0.000017433 -0.000033173 + 21 1 0.000021633 0.000048670 -0.000002190 + 22 6 -0.000008051 -0.000038278 0.000065682 + 23 1 -0.000113725 0.000045987 -0.000052514 + 24 6 0.000022276 0.000084212 -0.000008451 + 25 1 0.000018451 0.000009179 -0.000009056 + 26 1 0.000010007 0.000011983 -0.000010713 + 27 1 0.000001203 0.000015226 -0.000008877 + 28 6 -0.000004146 0.000135032 0.000182084 + 29 6 0.000369992 0.000392349 -0.000547868 + 30 6 -0.000216235 -0.000144259 -0.000068769 + 31 6 -0.000016104 0.000074434 -0.000032002 + 32 6 0.000405310 0.000167355 -0.000102241 + 33 6 -0.000181582 0.000017635 0.000035555 + 34 1 0.000017697 -0.000121024 -0.000119154 + 35 1 -0.000172129 -0.000060663 0.000228569 + 36 1 0.000033182 0.000017973 0.000014792 + 37 1 -0.000031275 -0.000002845 0.000036104 + 38 16 0.000062136 -0.000321965 0.000349000 + 39 6 -0.000008355 -0.000127721 0.000040475 + 40 1 -0.000055508 0.000000393 0.000057835 + 41 1 0.000044818 -0.000102504 -0.000001080 + 42 1 -0.000064261 0.000053076 -0.000017993 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000547868 RMS 0.000151336 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002125272 RMS 0.000244097 + Search for a local minimum. + Step number 70 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 + DE= -1.44D-05 DEPred=-3.89D-05 R= 3.71D-01 + Trust test= 3.71D-01 RLast= 3.59D-01 DXMaxT set to 5.00D-02 + ITU= 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 0 + ITU= -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 + ITU= 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 + ITU= 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00009 0.00019 0.00417 0.00672 0.01105 + Eigenvalues --- 0.01213 0.01420 0.01475 0.01673 0.01725 + Eigenvalues --- 0.01759 0.01814 0.01841 0.01915 0.02049 + Eigenvalues --- 0.02121 0.02201 0.02241 0.02364 0.02395 + Eigenvalues --- 0.02413 0.02545 0.02567 0.02589 0.02673 + Eigenvalues --- 0.02707 0.02744 0.02827 0.02866 0.02917 + Eigenvalues --- 0.02944 0.02962 0.03802 0.04518 0.05562 + Eigenvalues --- 0.05684 0.07189 0.09480 0.10533 0.10675 + Eigenvalues --- 0.10715 0.11141 0.11217 0.11348 0.11536 + Eigenvalues --- 0.11631 0.11906 0.12137 0.12163 0.12231 + Eigenvalues --- 0.12285 0.12454 0.12476 0.12670 0.13877 + Eigenvalues --- 0.14277 0.15085 0.16733 0.17280 0.18021 + Eigenvalues --- 0.18402 0.18679 0.18806 0.19161 0.19338 + Eigenvalues --- 0.19444 0.19479 0.19579 0.19960 0.20351 + Eigenvalues --- 0.21260 0.22204 0.22474 0.23338 0.25272 + Eigenvalues --- 0.26127 0.28203 0.28654 0.30123 0.31960 + Eigenvalues --- 0.32624 0.32783 0.33650 0.34152 0.34712 + Eigenvalues --- 0.35699 0.35786 0.36024 0.36097 0.36121 + Eigenvalues --- 0.36151 0.36185 0.36262 0.36308 0.36384 + Eigenvalues --- 0.36440 0.36513 0.37813 0.38002 0.39828 + Eigenvalues --- 0.41112 0.42287 0.42365 0.42609 0.42752 + Eigenvalues --- 0.43718 0.47303 0.47527 0.47769 0.47822 + Eigenvalues --- 0.48022 0.48631 0.51559 0.51723 0.51868 + Eigenvalues --- 0.55455 0.59583 0.71795 0.82959 2.00721 + Eigenvalue 1 is 9.24D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42100 -0.42088 -0.40540 -0.40027 -0.40015 + D93 D31 D76 D77 D29 + 1 -0.38467 0.04978 0.04529 0.03654 -0.02626 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 + RFO step: Lambda=-7.87228761D-05. + DidBck=F Rises=F RFO-DIIS coefs: 0.97027 0.02973 + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.552 + Iteration 1 RMS(Cart)= 0.06451776 RMS(Int)= 0.00061360 + Iteration 2 RMS(Cart)= 0.00378217 RMS(Int)= 0.00001834 + Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00001829 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001829 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62805 -0.00012 0.00000 -0.00004 -0.00005 2.62800 + R2 2.62705 -0.00006 -0.00001 -0.00024 -0.00025 2.62680 + R3 2.04939 0.00001 0.00000 -0.00005 -0.00005 2.04934 + R4 2.62495 0.00001 -0.00000 -0.00070 -0.00070 2.62424 + R5 2.04970 0.00002 0.00000 0.00013 0.00013 2.04983 + R6 2.63718 -0.00009 0.00000 0.00051 0.00052 2.63770 + R7 2.04859 0.00002 0.00000 -0.00008 -0.00008 2.04851 + R8 2.63189 0.00014 -0.00000 -0.00083 -0.00082 2.63107 + R9 2.89696 -0.00001 0.00000 0.00177 0.00177 2.89873 + R10 2.62465 -0.00010 0.00001 0.00008 0.00009 2.62474 + R11 4.06133 -0.00003 0.00000 -0.00178 -0.00177 4.05956 + R12 2.04629 -0.00007 0.00000 0.00167 0.00167 2.04796 + R13 4.03270 0.00008 -0.00007 -0.00046 -0.00053 4.03217 + R14 2.37495 -0.00041 -0.00003 -0.00129 -0.00132 2.37363 + R15 2.34778 0.00005 0.00000 0.00053 0.00054 2.34832 + R16 2.53427 0.00016 -0.00002 0.00124 0.00122 2.53549 + R17 2.83422 -0.00002 0.00000 -0.00130 -0.00129 2.83292 + R18 3.41337 0.00001 -0.00000 -0.00910 -0.00910 3.40426 + R19 2.64446 0.00002 -0.00001 -0.00021 -0.00021 2.64424 + R20 2.64196 -0.00013 -0.00001 0.00111 0.00110 2.64306 + R21 2.62533 -0.00001 -0.00000 0.00024 0.00024 2.62557 + R22 2.04988 0.00002 0.00000 -0.00059 -0.00059 2.04930 + R23 2.62928 0.00005 0.00000 -0.00036 -0.00035 2.62892 + R24 2.04931 0.00001 0.00000 -0.00025 -0.00025 2.04907 + R25 2.63192 -0.00004 0.00000 -0.00025 -0.00025 2.63167 + R26 2.05019 0.00001 -0.00000 0.00014 0.00014 2.05033 + R27 2.62767 0.00005 0.00000 0.00007 0.00007 2.62773 + R28 2.05020 0.00000 -0.00000 -0.00003 -0.00003 2.05017 + R29 2.04979 0.00001 -0.00000 0.00003 0.00003 2.04982 + R30 2.63394 0.00004 0.00000 -0.00104 -0.00103 2.63291 + R31 2.62367 0.00011 0.00000 -0.00015 -0.00015 2.62352 + R32 2.04924 0.00008 0.00001 0.00001 0.00002 2.04926 + R33 2.63289 0.00032 0.00001 0.00010 0.00012 2.63301 + R34 3.36419 0.00010 0.00002 0.00281 0.00283 3.36702 + R35 2.62652 -0.00018 -0.00000 0.00045 0.00045 2.62697 + R36 2.04954 0.00020 0.00001 -0.00162 -0.00161 2.04794 + R37 2.63563 -0.00015 -0.00000 0.00067 0.00067 2.63629 + R38 2.05186 -0.00002 -0.00000 0.00014 0.00013 2.05199 + R39 2.63973 -0.00018 -0.00000 0.00025 0.00024 2.63997 + R40 2.84345 -0.00004 -0.00000 -0.00024 -0.00024 2.84321 + R41 2.05236 -0.00003 -0.00000 -0.00021 -0.00022 2.05215 + R42 2.06394 0.00007 -0.00000 0.00059 0.00059 2.06453 + R43 2.07001 -0.00009 -0.00002 -0.00018 -0.00020 2.06981 + R44 2.06561 0.00003 0.00001 0.00030 0.00031 2.06592 + A1 2.09173 -0.00006 -0.00001 -0.00068 -0.00069 2.09103 + A2 2.10405 0.00002 0.00001 0.00024 0.00024 2.10429 + A3 2.08740 0.00004 0.00000 0.00043 0.00043 2.08783 + A4 2.09418 -0.00007 -0.00001 -0.00002 -0.00003 2.09415 + A5 2.09556 0.00004 0.00001 -0.00032 -0.00032 2.09525 + A6 2.09340 0.00003 0.00001 0.00035 0.00036 2.09375 + A7 2.11889 0.00010 0.00002 0.00102 0.00106 2.11995 + A8 2.10787 -0.00002 0.00001 0.00026 0.00025 2.10813 + A9 2.05637 -0.00009 -0.00003 -0.00132 -0.00136 2.05502 + A10 2.04604 0.00001 -0.00000 -0.00144 -0.00148 2.04456 + A11 2.08906 -0.00031 -0.00002 -0.00394 -0.00405 2.08501 + A12 2.14721 0.00030 0.00003 0.00453 0.00447 2.15168 + A13 2.13635 -0.00021 -0.00002 0.00081 0.00081 2.13717 + A14 2.10967 0.00031 0.00007 -0.00108 -0.00102 2.10865 + A15 2.03712 -0.00010 -0.00005 0.00024 0.00017 2.03730 + A16 2.07832 0.00023 0.00002 0.00028 0.00028 2.07860 + A17 2.09833 -0.00017 -0.00005 0.00123 0.00114 2.09948 + A18 2.10652 -0.00006 0.00002 -0.00157 -0.00158 2.10494 + A19 2.03818 0.00213 0.00006 0.03180 0.03186 2.07004 + A20 2.00428 0.00010 0.00004 0.00259 0.00263 2.00691 + A21 2.04479 -0.00008 -0.00004 -0.00256 -0.00260 2.04218 + A22 2.23374 -0.00001 0.00000 -0.00007 -0.00007 2.23367 + A23 2.20261 0.00186 0.00005 0.00554 0.00559 2.20820 + A24 2.01755 -0.00060 -0.00007 -0.00265 -0.00273 2.01482 + A25 2.31297 0.00066 0.00004 -0.01472 -0.01469 2.29828 + A26 1.95260 -0.00006 0.00003 0.01746 0.01748 1.97008 + A27 2.11531 0.00012 -0.00001 0.00245 0.00244 2.11775 + A28 2.09927 -0.00012 -0.00001 -0.00266 -0.00267 2.09660 + A29 2.06838 0.00001 0.00001 0.00010 0.00012 2.06850 + A30 2.10679 0.00001 -0.00001 -0.00013 -0.00014 2.10665 + A31 2.08723 0.00004 0.00001 -0.00069 -0.00068 2.08655 + A32 2.08912 -0.00005 0.00000 0.00083 0.00083 2.08995 + A33 2.10786 0.00000 -0.00001 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2.472834 4.288554 4.943269 0.000000 + 11 I 3.037773 5.178378 5.987567 5.228857 3.069577 + 12 C 3.857674 5.425877 4.676119 2.683253 4.726438 + 13 O 4.219381 6.058003 5.685878 3.875975 4.886754 + 14 O 4.804906 6.093681 4.856760 2.481675 5.755665 + 15 C 3.957570 5.822713 7.199379 6.904351 3.450681 + 16 C 4.026715 5.563348 7.104420 7.127906 3.422440 + 17 C 5.415561 6.753948 8.464138 8.605898 4.684603 + 18 C 6.359391 7.552456 9.140494 9.275154 5.723586 + 19 C 6.071945 7.380485 9.285293 9.508764 5.199787 + 20 C 7.664381 8.775947 10.465588 10.662298 6.957092 + 21 H 6.240407 7.381855 8.753855 8.820148 5.755832 + 22 C 7.428801 8.628605 10.592998 10.867767 6.533923 + 23 H 5.699583 7.053559 9.012793 9.248740 4.779158 + 24 C 8.137391 9.264602 11.135369 11.396009 7.311439 + 25 H 8.450373 9.483940 11.077850 11.262228 7.802799 + 26 H 8.062764 9.233763 11.287414 11.605407 7.116051 + 27 H 9.202848 10.275478 12.183636 12.476283 8.357857 + 28 C 4.464856 5.992430 6.444240 5.746378 4.626180 + 29 C 3.530040 4.778520 5.468125 5.274784 3.651690 + 30 C 3.455548 4.239520 4.466971 4.409525 3.878522 + 31 C 4.327252 5.102446 4.641799 4.023697 4.962097 + 32 C 5.107937 6.246322 5.741018 4.592151 5.712856 + 33 C 5.146339 6.610396 6.543198 5.429375 5.546467 + 34 H 4.963614 6.635449 7.318590 6.615968 4.938458 + 35 H 3.226210 3.471851 3.884306 4.424005 3.616605 + 36 H 4.725270 5.119459 4.220144 3.708053 5.471786 + 37 H 6.025841 7.611062 7.481757 6.133602 6.405213 + 38 S 3.444566 4.499435 5.958226 6.319814 3.033149 + 39 C 6.307853 7.358004 6.408093 4.887845 7.026347 + 40 H 6.343638 7.151193 5.873018 4.336393 7.170036 + 41 H 7.198835 8.174134 7.283301 5.909618 7.850852 + 42 H 6.609768 7.874669 6.907436 5.081381 7.336191 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387237 0.000000 + 13 O 2.839486 1.256071 0.000000 + 14 O 4.572770 1.242676 2.245673 0.000000 + 15 C 2.133730 5.352319 4.894896 6.453634 0.000000 + 16 C 3.124179 5.977504 5.761625 6.986336 1.341724 + 17 C 4.473492 7.440571 7.158616 8.436625 2.403267 + 18 C 5.520264 8.203554 8.014914 9.081319 3.555622 + 19 C 5.027018 8.253288 7.832978 9.337800 2.945014 + 20 C 6.766804 9.556119 9.310023 10.441707 4.710937 + 21 H 5.547554 7.866112 7.802614 8.633497 3.832936 + 22 C 6.373657 9.601399 9.156806 10.668029 4.271886 + 23 H 4.638648 7.958707 7.468543 9.108594 2.762044 + 24 C 7.138176 10.192741 9.828607 11.173075 5.005962 + 25 H 7.611190 10.220543 10.032627 11.027997 5.623566 + 26 H 6.980453 10.296542 9.779449 11.408568 4.959714 + 27 H 8.194063 11.264036 10.879623 12.239559 6.061375 + 28 C 3.585570 4.618509 4.768634 5.184245 3.426749 + 29 C 3.627251 4.704043 5.045393 5.334855 3.433867 + 30 C 4.381874 4.520373 5.190201 4.921322 4.636956 + 31 C 4.974889 4.221586 5.053351 4.280380 5.566346 + 32 C 4.933250 4.090418 4.744513 4.051197 5.568331 + 33 C 4.269877 4.298360 4.592821 4.553775 4.598226 + 34 H 3.521005 5.181631 5.078246 5.860893 2.904845 + 35 H 4.874778 5.028721 5.773118 5.444404 5.087940 + 36 H 5.790612 4.541218 5.550127 4.378820 6.529098 + 37 H 4.684109 4.676752 4.789294 4.854537 5.006801 + 38 S 3.827694 5.820680 5.988953 6.659724 2.874045 + 39 C 6.053267 4.491490 5.217073 4.038495 6.903094 + 40 H 6.505035 4.487632 5.411252 3.832962 7.529132 + 41 H 6.906914 5.571861 6.242613 5.116616 7.530336 + 42 H 5.927627 4.203508 4.768090 3.687884 6.936239 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499119 0.000000 + 18 C 2.527306 1.399274 0.000000 + 19 C 2.511640 1.398649 2.404755 0.000000 + 20 C 3.803285 2.423561 1.389391 2.776709 0.000000 + 21 H 2.734965 2.151915 1.084441 3.389466 2.145117 + 22 C 3.794962 2.425244 2.778442 1.391167 2.404427 + 23 H 2.706166 2.149082 3.387976 1.084319 3.860912 + 24 C 4.304598 2.806157 2.412740 2.411566 1.392621 + 25 H 4.669643 3.402436 2.144216 3.861677 1.084986 + 26 H 4.656610 3.403832 3.863284 2.146019 3.390403 + 27 H 5.389266 3.890874 3.395971 3.395658 2.153272 + 28 C 3.140320 4.164260 4.267249 5.446772 5.576344 + 29 C 2.844612 3.993615 4.216561 5.268401 5.581995 + 30 C 4.101297 5.276517 5.470701 6.517275 6.807107 + 31 C 5.214517 6.403088 6.515596 7.675037 7.835621 + 32 C 5.397965 6.533432 6.579973 7.816828 7.864688 + 33 C 4.494122 5.524968 5.553580 6.789783 6.805964 + 34 H 2.706012 3.513367 3.603366 4.743656 4.849343 + 35 H 4.445488 5.576651 5.822217 6.736929 7.121177 + 36 H 6.171096 7.372947 7.487682 8.626809 8.796264 + 37 H 5.059560 5.969367 5.939066 7.179202 7.096888 + 38 S 1.801459 2.755423 3.189882 3.915254 4.513558 + 39 C 6.842944 7.964645 7.965231 9.238638 9.207957 + 40 H 7.462016 8.661449 8.726970 9.922383 10.004957 + 41 H 7.355116 8.338303 8.157571 9.660632 9.317074 + 42 H 7.071873 8.210627 8.289864 9.418681 9.522319 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862867 0.000000 + 23 H 4.286354 2.148135 0.000000 + 24 C 3.393040 1.390537 3.392630 0.000000 + 25 H 2.463665 3.389858 4.945879 2.152205 0.000000 + 26 H 4.947705 1.084905 2.468130 2.150762 4.290385 + 27 H 4.288226 2.151840 4.289367 1.084719 2.482654 + 28 C 3.595511 6.525493 5.775846 6.585019 5.980311 + 29 C 3.589258 6.415146 5.534269 6.551968 6.050138 + 30 C 4.780356 7.674628 6.719186 7.805017 7.207432 + 31 C 5.733004 8.824679 7.883146 8.900324 8.151790 + 32 C 5.773575 8.927199 8.066642 8.953172 8.137701 + 33 C 4.803238 7.849620 7.091946 7.861359 7.106162 + 34 H 3.061808 5.750151 5.135497 5.798797 5.294703 + 35 H 5.203460 7.887235 6.888289 8.060003 7.543031 + 36 H 6.694611 9.785396 8.801313 9.865953 9.088356 + 37 H 5.220964 8.165685 7.504626 8.133885 7.347991 + 38 S 2.897517 5.053136 4.185677 5.302728 5.146252 + 39 C 7.127573 10.331385 9.479827 10.322422 9.413786 + 40 H 7.896799 11.065045 10.103850 11.107107 10.236516 + 41 H 7.239689 10.659847 10.008665 10.510312 9.397409 + 42 H 7.523076 10.522198 9.606027 10.573276 9.771982 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.481979 0.000000 + 28 C 7.501372 7.592181 0.000000 + 29 C 7.376820 7.587634 1.393274 0.000000 + 30 C 8.621032 8.826950 2.405089 1.393330 0.000000 + 31 C 9.789020 9.909608 2.774887 2.412781 1.390130 + 32 C 9.902590 9.942937 2.430053 2.812787 2.426123 + 33 C 8.821168 8.838093 1.388308 2.407695 2.768330 + 34 H 6.715466 6.787937 1.084422 2.152882 3.391119 + 35 H 8.794600 9.069783 3.391083 2.153393 1.083721 + 36 H 10.740058 10.870076 3.860675 3.390543 2.140456 + 37 H 9.118612 9.065626 2.137672 3.385863 3.854218 + 38 S 5.971135 6.345605 2.797039 1.781749 2.722918 + 39 C 11.305098 11.288836 3.807143 4.317228 3.810319 + 40 H 12.026745 12.094313 4.573322 4.823758 4.032300 + 41 H 11.670383 11.424048 4.235754 4.820848 4.368625 + 42 H 11.458366 11.540054 4.090326 4.819625 4.518353 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.395065 0.000000 + 33 C 2.391708 1.397010 0.000000 + 34 H 3.859270 3.407594 2.145981 0.000000 + 35 H 2.143282 3.401343 3.851977 4.292718 0.000000 + 36 H 1.085868 2.150566 3.381042 4.945076 2.453620 + 37 H 3.379596 2.150442 1.085950 2.456120 4.937877 + 38 S 4.030141 4.593121 4.076637 2.962544 2.838070 + 39 C 2.529142 1.504564 2.522616 4.668080 4.671223 + 40 H 2.654193 2.156126 3.413307 5.519885 4.706090 + 41 H 3.135722 2.150615 2.956843 5.023778 5.220372 + 42 H 3.349714 2.161418 2.740770 4.795585 5.437542 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.284550 0.000000 + 38 S 4.862670 4.934243 0.000000 + 39 C 2.737555 2.722737 6.097564 0.000000 + 40 H 2.424137 3.756186 6.563101 1.092501 0.000000 + 41 H 3.308994 2.991893 6.572227 1.095299 1.766584 + 42 H 3.653114 2.586563 6.581537 1.093237 1.775921 + 41 42 + 41 H 0.000000 + 42 H 1.756380 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.975012 -0.910909 3.076649 + 2 6 0 -3.277098 -0.493539 2.822960 + 3 6 0 -3.747746 -0.442778 1.517444 + 4 6 0 -2.942569 -0.809679 0.437926 + 5 6 0 -1.632279 -1.185412 0.721599 + 6 6 0 -1.140600 -1.253034 2.018855 + 7 1 0 -1.601154 -0.964260 4.093236 + 8 1 0 -3.928095 -0.215160 3.644746 + 9 1 0 -4.763140 -0.127842 1.305545 + 10 1 0 -0.115321 -1.550442 2.205487 + 11 53 0 -0.259603 -1.669430 -0.858388 + 12 6 0 -3.548125 -0.865400 -0.970327 + 13 8 0 -2.945627 -1.615682 -1.777662 + 14 8 0 -4.578670 -0.199772 -1.168219 + 15 6 0 1.788246 -1.111760 -0.639015 + 16 6 0 2.275690 -0.169988 0.182986 + 17 6 0 3.757248 0.046148 0.107961 + 18 6 0 4.299722 1.329120 -0.024975 + 19 6 0 4.628570 -1.047560 0.136577 + 20 6 0 5.671656 1.509808 -0.149696 + 21 1 0 3.640240 2.189884 -0.038465 + 22 6 0 6.002521 -0.866004 0.015579 + 23 1 0 4.224790 -2.045442 0.266733 + 24 6 0 6.529179 0.412696 -0.129860 + 25 1 0 6.072436 2.511641 -0.263282 + 26 1 0 6.662090 -1.726936 0.043605 + 27 1 0 7.600682 0.555589 -0.219734 + 28 6 0 0.155660 1.891981 -0.873122 + 29 6 0 0.130178 1.670316 0.502170 + 30 6 0 -0.964127 2.109937 1.244194 + 31 6 0 -2.028963 2.741554 0.612019 + 32 6 0 -2.038633 2.931027 -0.770085 + 33 6 0 -0.925924 2.499613 -1.496307 + 34 1 0 1.003680 1.561147 -1.462512 + 35 1 0 -0.993911 1.956064 2.316521 + 36 1 0 -2.879510 3.064561 1.204764 + 37 1 0 -0.902018 2.642143 -2.572597 + 38 16 0 1.471743 0.901513 1.387482 + 39 6 0 -3.202589 3.585567 -1.463265 + 40 1 0 -4.091745 3.586925 -0.828475 + 41 1 0 -2.968726 4.626533 -1.711008 + 42 1 0 -3.444889 3.084613 -2.404278 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2649778 0.1129803 0.1010321 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3362.5384359872 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3362.5013448108 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3362.4959095465 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 9.10D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999825 0.018136 0.003802 0.002518 Ang= 2.14 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37914075. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.17D-14 for 282. + Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 3387 591. + Iteration 1 A^-1*A deviation from unit magnitude is 1.28D-14 for 118. + Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 3554 2391. + Error on total polarization charges = 0.06411 + SCF Done: E(RwB97XD) = -8316.25164053 A.U. after 16 cycles + NFock= 16 Conv=0.70D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.41 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000275882 0.000237604 0.000204315 + 2 6 0.000216994 0.000149213 0.000423046 + 3 6 -0.000229006 -0.000272628 -0.000478202 + 4 6 -0.000757415 -0.001195787 -0.000089784 + 5 6 0.000855393 0.000411840 -0.000171264 + 6 6 0.000314938 0.000243839 0.000460193 + 7 1 0.000005078 0.000004299 0.000043210 + 8 1 -0.000020313 0.000014875 -0.000028436 + 9 1 -0.000083792 -0.000087235 0.000016810 + 10 1 -0.000920371 -0.000694859 -0.000171239 + 11 53 0.000039382 0.000654663 -0.001516018 + 12 6 0.000167058 0.000636162 -0.000130749 + 13 8 0.000078752 -0.000106488 0.000647894 + 14 8 -0.000374257 -0.000206704 -0.000111103 + 15 6 0.000800073 -0.000879637 0.001506920 + 16 6 -0.000232708 -0.000384640 -0.001962838 + 17 6 0.000062066 -0.000072748 -0.000319163 + 18 6 -0.000059016 -0.000316483 -0.000043978 + 19 6 0.000175789 0.000081424 0.000402005 + 20 6 -0.000099580 -0.000004157 0.000124634 + 21 1 -0.000128194 0.000301314 0.000042946 + 22 6 -0.000041530 0.000042886 0.000141048 + 23 1 -0.000374876 0.000139354 -0.000194912 + 24 6 0.000153862 0.000139966 -0.000071280 + 25 1 0.000011635 -0.000052193 -0.000015960 + 26 1 0.000023980 -0.000017940 0.000057664 + 27 1 -0.000020786 0.000070034 -0.000037870 + 28 6 -0.000617119 -0.000849666 -0.000531818 + 29 6 0.000879684 0.000789934 0.000314115 + 30 6 -0.000048616 0.001336531 0.000483723 + 31 6 0.000191430 -0.000328738 -0.000883910 + 32 6 0.000026536 -0.000267004 -0.000849694 + 33 6 -0.000271483 0.000480637 0.000550180 + 34 1 -0.000148425 0.000261140 -0.000048638 + 35 1 -0.000260025 -0.001271269 0.000085242 + 36 1 0.000091537 0.000053596 -0.000050889 + 37 1 -0.000160401 -0.000102850 -0.000131656 + 38 16 0.000087831 0.000384289 0.001220187 + 39 6 0.000261149 0.001803047 0.000902047 + 40 1 -0.000023549 -0.000028326 -0.000518999 + 41 1 -0.000040891 0.000155567 0.000616588 + 42 1 0.000193304 -0.001252863 0.000115628 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001962838 RMS 0.000527122 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004697185 RMS 0.000691530 + Search for a local minimum. + Step number 71 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + DE= 2.11D-04 DEPred=-3.28D-05 R=-6.44D+00 + Trust test=-6.44D+00 RLast= 1.86D-01 DXMaxT set to 5.00D-02 + ITU= -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 + ITU= 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 + ITU= -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 + ITU= 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00005 0.00134 0.00398 0.00769 0.00862 + Eigenvalues --- 0.01328 0.01457 0.01505 0.01655 0.01728 + Eigenvalues --- 0.01761 0.01788 0.01837 0.01877 0.02070 + Eigenvalues --- 0.02120 0.02203 0.02246 0.02372 0.02391 + Eigenvalues --- 0.02418 0.02543 0.02550 0.02600 0.02650 + Eigenvalues --- 0.02702 0.02746 0.02845 0.02912 0.02923 + Eigenvalues --- 0.02954 0.03143 0.03917 0.04404 0.05298 + Eigenvalues --- 0.05720 0.07010 0.09243 0.10413 0.10594 + Eigenvalues --- 0.10694 0.11070 0.11205 0.11314 0.11439 + Eigenvalues --- 0.11584 0.11892 0.12119 0.12168 0.12232 + Eigenvalues --- 0.12323 0.12383 0.12475 0.12622 0.13886 + Eigenvalues --- 0.14373 0.15389 0.16686 0.17012 0.18042 + Eigenvalues --- 0.18274 0.18647 0.18815 0.19174 0.19301 + Eigenvalues --- 0.19397 0.19468 0.19545 0.19908 0.20439 + Eigenvalues --- 0.20726 0.21466 0.22970 0.23493 0.24807 + Eigenvalues --- 0.26163 0.28160 0.28436 0.30321 0.31860 + Eigenvalues --- 0.32412 0.32758 0.33497 0.34117 0.34706 + Eigenvalues --- 0.35762 0.35905 0.36030 0.36105 0.36142 + Eigenvalues --- 0.36168 0.36246 0.36260 0.36303 0.36409 + Eigenvalues --- 0.36438 0.36516 0.37429 0.38608 0.39819 + Eigenvalues --- 0.41211 0.42252 0.42424 0.42624 0.42730 + Eigenvalues --- 0.43923 0.47322 0.47516 0.47777 0.47798 + Eigenvalues --- 0.48024 0.48638 0.51584 0.51723 0.51901 + Eigenvalues --- 0.55519 0.59663 0.71239 0.82937 2.13271 + Eigenvalue 1 is 4.62D-05 Eigenvector: + D91 D90 D94 D92 D93 + 1 -0.40969 -0.40187 -0.40166 -0.39722 -0.39385 + D95 D76 D77 D31 D29 + 1 -0.38919 0.11929 0.11771 0.06023 -0.04316 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 + RFO step: Lambda=-4.89483002D-04. + EnCoef did 2 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.27817 0.35452 0.36730 + Iteration 1 RMS(Cart)= 0.19640129 RMS(Int)= 0.00612774 + Iteration 2 RMS(Cart)= 0.01524175 RMS(Int)= 0.00003314 + Iteration 3 RMS(Cart)= 0.00013498 RMS(Int)= 0.00000907 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000907 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62800 -0.00008 0.00006 -0.00055 -0.00050 2.62750 + R2 2.62680 0.00002 0.00003 0.00052 0.00055 2.62735 + R3 2.04934 0.00003 0.00005 -0.00009 -0.00005 2.04930 + R4 2.62424 0.00021 0.00042 0.00045 0.00087 2.62512 + R5 2.04983 -0.00001 -0.00005 -0.00003 -0.00007 2.04976 + R6 2.63770 0.00003 -0.00034 -0.00070 -0.00104 2.63666 + R7 2.04851 0.00006 0.00007 -0.00006 0.00001 2.04852 + R8 2.63107 0.00081 0.00054 0.00020 0.00075 2.63182 + R9 2.89873 -0.00013 -0.00127 0.00156 0.00030 2.89903 + R10 2.62474 0.00045 0.00013 -0.00042 -0.00029 2.62446 + R11 4.05956 0.00097 0.00132 -0.00239 -0.00107 4.05848 + R12 2.04796 -0.00074 -0.00112 0.00069 -0.00043 2.04753 + R13 4.03217 0.00063 -0.00113 0.01501 0.01388 4.04605 + R14 2.37363 -0.00052 0.00036 -0.00014 0.00022 2.37385 + R15 2.34832 0.00021 -0.00030 0.00004 -0.00026 2.34806 + R16 2.53549 -0.00031 -0.00123 0.00253 0.00129 2.53678 + R17 2.83292 -0.00022 0.00099 -0.00147 -0.00048 2.83244 + R18 3.40426 0.00120 0.00651 0.00258 0.00909 3.41336 + R19 2.64424 -0.00006 0.00003 0.00024 0.00027 2.64452 + R20 2.64306 -0.00042 -0.00106 0.00048 -0.00058 2.64248 + R21 2.62557 -0.00006 -0.00022 0.00005 -0.00017 2.62540 + R22 2.04930 0.00029 0.00053 -0.00027 0.00026 2.04956 + R23 2.62892 0.00012 0.00033 0.00005 0.00038 2.62930 + R24 2.04907 0.00006 0.00020 -0.00007 0.00013 2.04919 + R25 2.63167 -0.00002 0.00021 -0.00010 0.00012 2.63179 + R26 2.05033 -0.00005 -0.00010 0.00013 0.00003 2.05035 + R27 2.62773 0.00011 -0.00003 0.00004 0.00001 2.62774 + R28 2.05017 0.00001 0.00001 0.00005 0.00006 2.05024 + R29 2.04982 -0.00000 -0.00002 0.00002 -0.00000 2.04982 + R30 2.63291 0.00050 0.00084 0.00276 0.00359 2.63650 + R31 2.62352 0.00033 0.00018 -0.00327 -0.00308 2.62044 + R32 2.04926 -0.00005 0.00024 0.00024 0.00048 2.04974 + R33 2.63301 0.00017 0.00022 -0.00320 -0.00299 2.63003 + R34 3.36702 0.00036 -0.00157 0.00418 0.00261 3.36963 + R35 2.62697 -0.00026 -0.00042 0.00326 0.00283 2.62980 + R36 2.04794 0.00084 0.00147 -0.00018 0.00130 2.04923 + R37 2.63629 -0.00037 -0.00056 -0.00333 -0.00388 2.63241 + R38 2.05199 -0.00011 -0.00016 -0.00004 -0.00020 2.05179 + R39 2.63997 -0.00057 -0.00024 0.00347 0.00324 2.64320 + R40 2.84321 -0.00012 0.00014 -0.00061 -0.00047 2.84275 + R41 2.05215 0.00006 0.00012 -0.00003 0.00009 2.05224 + R42 2.06453 -0.00026 -0.00047 -0.00066 -0.00112 2.06341 + R43 2.06981 0.00032 -0.00021 0.00151 0.00129 2.07111 + R44 2.06592 -0.00018 0.00007 -0.00033 -0.00025 2.06567 + A1 2.09103 0.00003 0.00033 -0.00048 -0.00015 2.09088 + A2 2.10429 -0.00004 -0.00006 0.00039 0.00034 2.10463 + A3 2.08783 0.00000 -0.00025 0.00009 -0.00016 2.08767 + A4 2.09415 -0.00005 -0.00027 -0.00014 -0.00041 2.09374 + A5 2.09525 0.00007 0.00040 0.00022 0.00062 2.09587 + A6 2.09375 -0.00001 -0.00014 -0.00008 -0.00022 2.09353 + A7 2.11995 0.00006 -0.00030 0.00069 0.00039 2.12034 + A8 2.10813 -0.00008 -0.00002 0.00048 0.00046 2.10859 + A9 2.05502 0.00003 0.00037 -0.00116 -0.00079 2.05422 + A10 2.04456 0.00028 0.00101 -0.00050 0.00052 2.04508 + A11 2.08501 -0.00009 0.00237 0.00040 0.00277 2.08778 + A12 2.15168 -0.00019 -0.00254 0.00029 -0.00224 2.14944 + A13 2.13717 -0.00077 -0.00108 0.00002 -0.00108 2.13609 + A14 2.10865 0.00064 0.00237 0.00015 0.00250 2.11115 + A15 2.03730 0.00013 -0.00126 -0.00008 -0.00136 2.03594 + A16 2.07860 0.00045 0.00035 0.00046 0.00082 2.07942 + A17 2.09948 -0.00041 -0.00195 0.00152 -0.00042 2.09906 + A18 2.10494 -0.00004 0.00169 -0.00202 -0.00032 2.10462 + A19 2.07004 0.00050 -0.02166 -0.00327 -0.02493 2.04511 + A20 2.00691 -0.00073 -0.00103 -0.00046 -0.00148 2.00543 + A21 2.04218 0.00048 0.00094 0.00230 0.00324 2.04543 + A22 2.23367 0.00024 0.00016 -0.00186 -0.00169 2.23197 + A23 2.20820 0.00470 -0.00284 -0.02064 -0.02348 2.18473 + A24 2.01482 -0.00095 0.00048 0.00164 0.00211 2.01693 + A25 2.29828 0.00352 0.01151 -0.01221 -0.00072 2.29756 + A26 1.97008 -0.00258 -0.01202 0.01063 -0.00140 1.96867 + A27 2.11775 -0.00049 -0.00200 0.00216 0.00016 2.11791 + A28 2.09660 0.00040 0.00181 -0.00121 0.00060 2.09721 + A29 2.06850 0.00009 0.00025 -0.00099 -0.00074 2.06776 + A30 2.10665 0.00002 -0.00008 0.00046 0.00038 2.10703 + A31 2.08655 0.00010 0.00061 0.00021 0.00082 2.08737 + A32 2.08995 -0.00012 -0.00055 -0.00066 -0.00121 2.08875 + A33 2.10765 -0.00003 0.00001 0.00065 0.00066 2.10830 + A34 2.08301 -0.00032 -0.00192 -0.00021 -0.00213 2.08088 + A35 2.09245 0.00035 0.00195 -0.00045 0.00150 2.09395 + A36 2.09936 0.00000 0.00002 0.00021 0.00022 2.09958 + A37 2.08774 0.00003 0.00018 -0.00006 0.00012 2.08786 + A38 2.09609 -0.00003 -0.00020 -0.00015 -0.00035 2.09574 + A39 2.09805 0.00003 -0.00000 -0.00007 -0.00007 2.09798 + A40 2.08819 -0.00000 0.00011 0.00011 0.00021 2.08840 + A41 2.09691 -0.00003 -0.00010 -0.00004 -0.00013 2.09678 + A42 2.08600 -0.00011 -0.00019 -0.00026 -0.00045 2.08556 + A43 2.09821 0.00001 -0.00013 0.00013 0.00000 2.09821 + A44 2.09894 0.00010 0.00032 0.00012 0.00045 2.09939 + A45 2.09263 0.00014 0.00056 0.00046 0.00105 2.09368 + A46 2.09700 0.00021 0.00066 -0.00131 -0.00064 2.09637 + A47 2.09300 -0.00034 -0.00096 0.00049 -0.00046 2.09254 + A48 2.08271 -0.00040 -0.00021 0.00017 -0.00004 2.08267 + A49 2.14759 0.00111 0.00096 -0.01188 -0.01091 2.13668 + A50 2.05204 -0.00073 -0.00092 0.01185 0.01093 2.06297 + A51 2.09761 -0.00010 -0.00057 0.00022 -0.00033 2.09727 + A52 2.09872 -0.00003 -0.00081 0.00089 0.00009 2.09881 + A53 2.08684 0.00013 0.00121 -0.00111 0.00010 2.08694 + A54 2.11479 0.00049 0.00117 -0.00119 -0.00000 2.11478 + A55 2.07935 -0.00022 -0.00024 0.00023 -0.00002 2.07933 + A56 2.08860 -0.00026 -0.00078 0.00072 -0.00006 2.08854 + A57 2.05731 -0.00007 -0.00005 0.00160 0.00154 2.05885 + A58 2.11868 -0.00020 -0.00001 0.00049 0.00044 2.11912 + A59 2.10717 0.00027 0.00006 -0.00217 -0.00215 2.10502 + A60 2.12038 -0.00004 -0.00041 -0.00143 -0.00183 2.11855 + A61 2.07737 0.00010 0.00049 0.00165 0.00213 2.07950 + A62 2.08543 -0.00006 -0.00008 -0.00021 -0.00030 2.08514 + A63 1.83428 0.00336 0.00572 -0.02173 -0.01601 1.81828 + A64 1.94171 0.00027 0.00018 0.00121 0.00141 1.94312 + A65 1.93102 0.00029 0.00271 -0.00691 -0.00420 1.92682 + A66 1.94839 -0.00127 -0.00733 0.00673 -0.00059 1.94779 + A67 1.87970 -0.00008 0.00198 -0.00176 0.00023 1.87993 + A68 1.89687 -0.00012 -0.00516 0.00736 0.00224 1.89911 + A69 1.86307 0.00097 0.00804 -0.00703 0.00100 1.86407 + D1 0.02035 0.00007 -0.00070 -0.00056 -0.00125 0.01910 + D2 -3.12982 -0.00014 -0.00196 -0.00086 -0.00281 -3.13263 + D3 -3.13011 0.00027 0.00249 0.00020 0.00270 -3.12742 + D4 0.00290 0.00007 0.00123 -0.00010 0.00114 0.00404 + D5 -0.01286 0.00031 0.00677 0.00100 0.00777 -0.00509 + D6 3.10915 0.00048 0.01417 -0.00093 0.01324 3.12240 + D7 3.13752 0.00011 0.00361 0.00024 0.00385 3.14137 + D8 -0.02365 0.00028 0.01101 -0.00169 0.00933 -0.01432 + D9 0.00543 -0.00032 -0.00558 -0.00066 -0.00625 -0.00081 + D10 3.13208 -0.00015 -0.00088 0.00017 -0.00071 3.13136 + D11 -3.12759 -0.00012 -0.00433 -0.00036 -0.00469 -3.13228 + D12 -0.00095 0.00005 0.00037 0.00047 0.00084 -0.00010 + D13 -0.03720 0.00018 0.00542 0.00138 0.00680 -0.03039 + D14 3.03975 0.00021 0.02293 0.00464 0.02757 3.06731 + D15 3.11891 0.00001 0.00086 0.00056 0.00142 3.12033 + D16 -0.08733 0.00004 0.01837 0.00382 0.02219 -0.06514 + D17 0.04525 0.00019 0.00086 -0.00094 -0.00007 0.04517 + D18 -3.08325 -0.00022 -0.00201 -0.00932 -0.01134 -3.09459 + D19 -3.02901 0.00016 -0.01751 -0.00434 -0.02184 -3.05085 + D20 0.12568 -0.00025 -0.02038 -0.01272 -0.03311 0.09257 + D21 -2.72926 -0.00005 -0.02562 -0.01633 -0.04195 -2.77121 + D22 0.38349 -0.00042 -0.02298 -0.01666 -0.03965 0.34384 + D23 0.34351 -0.00000 -0.00688 -0.01288 -0.01976 0.32375 + D24 -2.82693 -0.00037 -0.00425 -0.01322 -0.01746 -2.84439 + D25 -0.02090 -0.00044 -0.00693 -0.00025 -0.00717 -0.02807 + D26 3.14033 -0.00060 -0.01432 0.00165 -0.01267 3.12767 + D27 3.10810 -0.00004 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-0.00036 0.00042 0.00006 -3.12947 + D63 0.00406 0.00001 0.00061 -0.00017 0.00044 0.00450 + D64 -0.04272 0.00058 0.01473 -0.00264 0.01209 -0.03063 + D65 -3.13922 0.00103 0.01914 -0.00665 0.01249 -3.12673 + D66 3.13467 -0.00002 0.00443 0.00915 0.01359 -3.13492 + D67 0.03817 0.00044 0.00885 0.00515 0.01400 0.05217 + D68 0.02893 -0.00025 -0.00562 0.00328 -0.00234 0.02659 + D69 -3.11411 -0.00035 -0.00445 0.00429 -0.00016 -3.11427 + D70 3.13481 0.00036 0.00467 -0.00852 -0.00385 3.13096 + D71 -0.00823 0.00025 0.00584 -0.00752 -0.00167 -0.00990 + D72 0.02004 -0.00035 -0.01040 -0.00140 -0.01179 0.00825 + D73 -3.12862 -0.00053 -0.02309 -0.00089 -0.02398 3.13059 + D74 3.11899 -0.00074 -0.01452 0.00179 -0.01273 3.10626 + D75 -0.02967 -0.00092 -0.02721 0.00230 -0.02491 -0.05458 + D76 -0.48605 -0.00049 -0.03323 -0.12470 -0.15793 -0.64398 + D77 2.69989 -0.00005 -0.02890 -0.12837 -0.15727 2.54262 + D78 0.01738 -0.00020 -0.00325 0.00488 0.00163 0.01901 + D79 3.12640 0.00016 0.00276 -0.00397 -0.00120 3.12520 + D80 -3.11720 -0.00003 0.00938 0.00436 0.01374 -3.10346 + D81 -0.00818 0.00034 0.01539 -0.00449 0.01090 0.00273 + D82 -0.03109 0.00051 0.01221 -0.00422 0.00799 -0.02311 + D83 3.11672 0.00061 0.01256 0.00994 0.02251 3.13923 + D84 -3.13995 0.00015 0.00616 0.00469 0.01084 -3.12911 + D85 0.00787 0.00025 0.00651 0.01884 0.02536 0.03323 + D86 0.00795 -0.00029 -0.00779 0.00014 -0.00765 0.00030 + D87 -3.13219 -0.00019 -0.00897 -0.00087 -0.00984 3.14116 + D88 -3.13982 -0.00040 -0.00814 -0.01391 -0.02204 3.12132 + D89 0.00323 -0.00029 -0.00931 -0.01492 -0.02423 -0.02101 + D90 -0.30592 -0.00044 0.04474 0.02323 0.06796 -0.23795 + D91 1.78279 -0.00016 0.04916 0.01723 0.06639 1.84918 + D92 -2.42825 0.00043 0.05627 0.00821 0.06451 -2.36374 + D93 2.84208 -0.00033 0.04509 0.03778 0.08285 2.92493 + D94 -1.35241 -0.00006 0.04951 0.03178 0.08128 -1.27113 + D95 0.71975 0.00053 0.05662 0.02276 0.07940 0.79914 + Item Value Threshold Converged? + Maximum Force 0.004697 0.000450 NO + RMS Force 0.000692 0.000300 NO + Maximum Displacement 0.695434 0.001800 NO + RMS Displacement 0.204715 0.001200 NO + Predicted change in Energy=-2.655575D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.348707 -3.048954 2.218845 + 2 6 0 -2.705803 -2.781901 2.361052 + 3 6 0 -3.387811 -2.102270 1.359698 + 4 6 0 -2.741660 -1.673108 0.199932 + 5 6 0 -1.374707 -1.921899 0.104258 + 6 6 0 -0.674179 -2.613972 1.083578 + 7 1 0 -0.809246 -3.590236 2.988266 + 8 1 0 -3.234792 -3.111823 3.248668 + 9 1 0 -4.447844 -1.895059 1.451976 + 10 1 0 0.387091 -2.802364 0.973137 + 11 53 0 -0.243085 -1.238249 -1.588221 + 12 6 0 -3.554868 -1.013527 -0.921277 + 13 8 0 -3.012217 -1.039557 -2.053911 + 14 8 0 -4.666957 -0.549292 -0.618550 + 15 6 0 1.807549 -0.723648 -1.250153 + 16 6 0 2.313293 -0.286056 -0.086195 + 17 6 0 3.768291 0.073277 -0.107606 + 18 6 0 4.223815 1.295660 0.398999 + 19 6 0 4.700447 -0.804109 -0.670312 + 20 6 0 5.567751 1.639290 0.322131 + 21 1 0 3.517958 1.985761 0.848261 + 22 6 0 6.047277 -0.462392 -0.742301 + 23 1 0 4.364534 -1.764908 -1.044373 + 24 6 0 6.485890 0.761348 -0.248660 + 25 1 0 5.899491 2.596972 0.709456 + 26 1 0 6.755261 -1.158989 -1.178884 + 27 1 0 7.536101 1.027670 -0.301040 + 28 6 0 0.127234 1.977335 0.223364 + 29 6 0 0.121974 0.972969 1.191730 + 30 6 0 -1.019933 0.774969 1.962322 + 31 6 0 -2.146496 1.566317 1.759207 + 32 6 0 -2.167598 2.551355 0.774459 + 33 6 0 -1.010376 2.741613 0.012183 + 34 1 0 1.008153 2.138642 -0.388587 + 35 1 0 -1.044028 -0.008022 2.712176 + 36 1 0 -3.033476 1.387297 2.359288 + 37 1 0 -0.999993 3.502693 -0.762438 + 38 16 0 1.553787 -0.033492 1.533057 + 39 6 0 -3.383347 3.407905 0.548086 + 40 1 0 -4.257930 2.998964 1.058120 + 41 1 0 -3.215030 4.419735 0.934153 + 42 1 0 -3.611457 3.509610 -0.516102 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390414 0.000000 + 3 C 2.406718 1.389152 0.000000 + 4 C 2.812344 2.429227 1.395259 0.000000 + 5 C 2.396332 2.757633 2.379338 1.392699 0.000000 + 6 C 1.390333 2.405750 2.775226 2.437320 1.388803 + 7 H 1.084441 2.154932 3.393416 3.896718 3.379438 + 8 H 2.149838 1.084684 2.147281 3.407032 3.842284 + 9 H 3.394733 2.155832 1.084030 2.127896 3.355776 + 10 H 2.150718 3.390092 3.858685 3.414988 2.152697 + 11 I 4.358302 4.903529 4.396141 3.103138 2.147656 + 12 C 4.344016 3.823839 2.533006 1.534101 2.574871 + 13 O 5.006135 4.756212 3.594880 2.356777 2.849150 + 14 O 5.030895 4.208170 2.821599 2.374794 3.639424 + 15 C 5.234782 6.135760 5.975256 4.868215 3.660189 + 16 C 5.133913 6.116338 6.155634 5.249603 4.039010 + 17 C 6.429958 7.494011 7.622059 6.747140 5.520511 + 18 C 7.296610 8.276216 8.390812 7.574368 6.463978 + 19 C 7.069570 8.243383 8.439554 7.543039 6.225505 + 20 C 8.568229 9.599782 9.761040 8.946128 7.805591 + 21 H 7.135215 7.984631 8.041344 7.279455 6.305674 + 22 C 8.376112 9.572216 9.804513 8.921829 7.611351 + 23 H 6.703617 7.913334 8.123560 7.214895 5.855159 + 24 C 9.054717 10.190801 10.405628 9.553821 8.313444 + 25 H 9.310806 10.281591 10.428790 9.652082 8.584895 + 26 H 8.988371 10.231164 10.498385 9.610252 8.265886 + 27 H 10.094973 11.247051 11.484181 10.638493 9.395037 + 28 C 5.605705 5.936845 5.503633 4.642934 4.180196 + 29 C 4.403832 4.843830 4.669465 4.023156 3.435537 + 30 C 3.846594 3.956319 3.774719 3.473246 3.294141 + 31 C 4.706216 4.425159 3.893456 3.644095 3.937279 + 32 C 5.841259 5.590220 4.846406 4.301827 4.592151 + 33 C 6.206004 6.237055 5.561582 4.745772 4.678627 + 34 H 6.266151 6.750239 6.353451 5.379302 4.733805 + 35 H 3.095719 3.252566 3.421752 3.459166 3.251694 + 36 H 4.747473 4.182055 3.647165 3.756867 4.334450 + 37 H 7.206506 7.222333 6.451414 5.545130 5.506157 + 38 S 4.241202 5.136481 5.359971 4.787110 3.766116 + 39 C 6.972964 6.485337 5.569628 5.133192 5.713005 + 40 H 6.810887 6.125776 5.183691 4.986364 5.782536 + 41 H 7.804801 7.359273 6.538156 6.155152 6.655211 + 42 H 7.457530 6.977201 5.921305 5.303756 5.906707 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144568 0.000000 + 8 H 3.390015 2.485952 0.000000 + 9 H 3.859157 4.298046 2.485983 0.000000 + 10 H 1.083506 2.472390 4.288571 4.942579 0.000000 + 11 I 3.035946 5.176545 5.987994 5.230123 3.066615 + 12 C 3.857361 5.427927 4.679074 2.684555 4.725228 + 13 O 4.217706 6.064866 5.697471 3.883833 4.881168 + 14 O 4.806497 6.094128 4.855207 2.479149 5.757882 + 15 C 3.895972 5.747098 7.167145 6.914018 3.358835 + 16 C 3.963907 5.488185 7.063110 7.118135 3.341294 + 17 C 5.326891 6.630204 8.393605 8.591363 4.568350 + 18 C 6.304302 7.477165 9.120161 9.299845 5.643038 + 19 C 5.936189 7.176658 9.146144 9.454391 5.029809 + 20 C 7.591557 8.667313 10.422209 10.680838 6.855022 + 21 H 6.227916 7.375369 8.794711 8.881399 5.722243 + 22 C 7.289794 8.409070 10.445291 10.817345 6.360495 + 23 H 5.535135 6.808965 8.831429 9.160060 4.578942 + 24 C 8.027094 9.090269 11.032879 11.379596 7.168555 + 25 H 8.396847 9.406470 11.066754 11.304734 7.720680 + 26 H 7.901411 8.972061 11.100357 11.531382 6.919932 + 27 H 9.087762 10.089074 12.072611 12.459147 8.209812 + 28 C 4.739444 6.286456 6.808466 6.118518 4.845122 + 29 C 3.675827 4.991749 5.673129 5.401532 3.790938 + 30 C 3.518047 4.489094 4.654829 4.374937 3.969322 + 31 C 4.483192 5.467071 5.028705 4.167939 5.111002 + 32 C 5.385765 6.668224 6.271539 5.042733 5.935337 + 33 C 5.472038 6.999274 7.048799 5.948774 5.797588 + 34 H 5.252129 6.893919 7.668089 7.030386 5.162707 + 35 H 3.095173 3.600501 3.836775 4.090840 3.588970 + 36 H 4.817040 5.488046 4.590599 3.687480 5.583454 + 37 H 6.397462 8.025821 8.052025 6.776949 6.685055 + 38 S 3.438712 4.511318 5.945581 6.284233 3.056361 + 39 C 6.624903 7.845664 7.058474 5.483758 7.277658 + 40 H 6.659502 7.683518 6.571684 4.913518 7.432285 + 41 H 7.480059 8.612015 7.879196 6.454812 8.070657 + 42 H 6.977452 8.398857 7.626188 5.812343 7.618874 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.385738 0.000000 + 13 O 2.815037 1.256188 0.000000 + 14 O 4.581000 1.242538 2.244725 0.000000 + 15 C 2.141076 5.380307 4.896526 6.507576 0.000000 + 16 C 3.114133 5.971758 5.727192 7.005469 1.342409 + 17 C 4.472523 7.447943 7.141554 8.473610 2.405205 + 18 C 5.506627 8.220912 7.989378 9.137017 3.554666 + 19 C 5.046736 8.261783 7.839322 9.371012 2.951533 + 20 C 6.759844 9.581528 9.297185 10.508283 4.711122 + 21 H 5.520520 7.883646 7.760048 8.693151 3.830109 + 22 C 6.394231 9.619614 9.172124 10.715301 4.278021 + 23 H 4.669400 7.955920 7.480759 9.122877 2.768527 + 24 C 7.146462 10.218582 9.834441 11.235684 5.009499 + 25 H 7.597334 10.250849 10.013944 11.104612 5.622328 + 26 H 7.010755 10.314372 9.807322 11.452195 4.967339 + 27 H 8.204082 11.294280 10.890959 12.308625 6.065001 + 28 C 3.709307 4.879891 4.913631 5.484244 3.505712 + 29 C 3.570838 4.682962 4.940405 5.341185 3.417962 + 30 C 4.154864 4.235535 4.836510 4.659973 4.534369 + 31 C 4.763805 3.977952 4.698928 4.059834 5.471257 + 32 C 4.862829 4.184307 4.648409 4.219157 5.534120 + 33 C 4.357674 4.631076 4.751142 4.959684 4.641359 + 34 H 3.795802 5.571454 5.388658 6.283689 3.094193 + 35 H 4.544049 4.529607 5.258652 4.950992 4.933930 + 36 H 5.501145 4.098526 5.036507 3.909751 6.396849 + 37 H 4.871484 5.191229 5.133126 5.466801 5.097264 + 38 S 3.797705 5.751746 5.892953 6.602508 2.878709 + 39 C 6.000983 4.662350 5.166047 4.320660 6.873775 + 40 H 6.409062 4.529062 5.248447 3.945713 7.481710 + 41 H 6.870779 5.751386 6.226839 5.404647 7.513446 + 42 H 5.919251 4.541601 4.839305 4.195148 6.915557 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.498865 0.000000 + 18 C 2.527317 1.399418 0.000000 + 19 C 2.511588 1.398342 2.404087 0.000000 + 20 C 3.803312 2.423866 1.389299 2.776214 0.000000 + 21 H 2.735979 2.152660 1.084579 3.389354 2.144412 + 22 C 3.795287 2.425604 2.778187 1.391368 2.404169 + 23 H 2.704200 2.147547 3.386768 1.084385 3.860521 + 24 C 4.305115 2.806899 2.412868 2.411691 1.392683 + 25 H 4.669660 3.402740 2.144222 3.861194 1.085001 + 26 H 4.656936 3.404130 3.863059 2.146356 3.390220 + 27 H 5.389782 3.891616 3.396043 3.395984 2.153329 + 28 C 3.161901 4.122169 4.156622 5.426727 5.451903 + 29 C 2.831981 3.974084 4.190185 5.252392 5.554878 + 30 C 4.053714 5.263465 5.496544 6.492072 6.843600 + 31 C 5.169770 6.379566 6.519532 7.642128 7.847300 + 32 C 5.373083 6.492587 6.524409 7.779238 7.802056 + 33 C 4.497025 5.474488 5.444003 6.756585 6.677045 + 34 H 2.770197 3.458763 3.416342 4.729925 4.641595 + 35 H 4.379474 5.578190 5.899199 6.713716 7.220912 + 36 H 6.112974 7.353656 7.517940 8.590361 8.842772 + 37 H 5.078364 5.909842 5.788619 7.145071 6.912584 + 38 S 1.806271 2.758115 3.190890 3.917927 4.514027 + 39 C 6.819045 7.918055 7.896374 9.196373 9.126949 + 40 H 7.435172 8.621994 8.676156 9.884501 9.946577 + 41 H 7.331298 8.291184 8.085954 9.618609 9.232696 + 42 H 7.049438 8.150824 8.193319 9.365880 9.405242 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862744 0.000000 + 23 H 4.285588 2.149283 0.000000 + 24 C 3.392793 1.390540 3.393416 0.000000 + 25 H 2.462629 3.389565 4.945503 2.152061 0.000000 + 26 H 4.947615 1.084939 2.469981 2.150714 4.290153 + 27 H 4.287692 2.152113 4.290672 1.084718 2.482399 + 28 C 3.447837 6.475468 5.793639 6.491066 5.825735 + 29 C 3.560397 6.396089 5.522268 6.528318 6.020770 + 30 C 4.826967 7.667562 6.669609 7.824706 7.264145 + 31 C 5.752547 8.804040 7.832665 8.899304 8.179372 + 32 C 5.714096 8.880732 8.037850 8.895716 8.067480 + 33 C 4.666492 7.787513 7.093285 7.757802 6.946465 + 34 H 2.802193 5.681836 5.189706 5.649966 5.033979 + 35 H 5.316115 7.901043 6.815487 8.127617 7.681754 + 36 H 6.750012 9.772476 8.732231 9.889972 9.164233 + 37 H 5.030638 8.086180 7.523646 7.988578 7.112642 + 38 S 2.899016 5.054964 4.188227 5.303954 5.146144 + 39 C 7.052703 10.275260 9.451115 10.248947 9.319589 + 40 H 7.844428 11.019065 10.072827 11.051890 10.171350 + 41 H 7.159940 10.603584 9.980689 10.435071 9.297712 + 42 H 7.417019 10.446009 9.576850 10.468089 9.632914 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482296 0.000000 + 28 C 7.465491 7.487868 0.000000 + 29 C 7.359725 7.563110 1.395174 0.000000 + 30 C 8.605871 8.853948 2.405339 1.391750 0.000000 + 31 C 9.762220 9.914003 2.774455 2.412478 1.391629 + 32 C 9.858986 9.881300 2.428880 2.812038 2.425635 + 33 C 8.771456 8.722269 1.386677 2.408661 2.769625 + 34 H 6.672944 6.622388 1.084676 2.154416 3.391093 + 35 H 8.791700 9.152636 3.392298 2.152595 1.084406 + 36 H 10.715484 10.905166 3.860105 3.389945 2.141701 + 37 H 9.058072 8.899636 2.137560 3.387785 3.855541 + 38 S 5.972997 6.346499 2.791733 1.783131 2.731650 + 39 C 11.253013 11.208072 3.804754 4.316302 3.810268 + 40 H 11.982618 12.034637 4.579324 4.827636 4.030925 + 41 H 11.618683 11.341015 4.200151 4.804387 4.377203 + 42 H 11.388764 11.422536 4.107614 4.825945 4.509640 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.393009 0.000000 + 33 C 2.392527 1.398723 0.000000 + 34 H 3.859066 3.407111 2.144446 0.000000 + 35 H 2.145257 3.401113 3.853776 4.293524 0.000000 + 36 H 1.085762 2.148595 3.381717 4.944705 2.455473 + 37 H 3.379751 2.151836 1.085996 2.456227 4.939636 + 38 S 4.037651 4.594085 4.072983 2.951033 2.853001 + 39 C 2.527461 1.504316 2.522326 4.666225 4.671644 + 40 H 2.646158 2.156456 3.421523 5.528539 4.701812 + 41 H 3.156655 2.147896 2.920038 4.978785 5.242103 + 42 H 3.331596 2.160678 2.763065 4.820437 5.420997 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.284289 0.000000 + 38 S 4.872811 4.929066 0.000000 + 39 C 2.736004 2.721550 6.098251 0.000000 + 40 H 2.406199 3.765943 6.572474 1.091907 0.000000 + 41 H 3.355540 2.936968 6.552216 1.095983 1.766804 + 42 H 3.620241 2.623066 6.590324 1.093103 1.776756 + 41 42 + 41 H 0.000000 + 42 H 1.757476 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.838951 -1.746037 2.858926 + 2 6 0 -3.159626 -1.316269 2.792851 + 3 6 0 -3.703176 -0.929345 1.574415 + 4 6 0 -2.951922 -0.958913 0.399046 + 5 6 0 -1.621652 -1.357552 0.504299 + 6 6 0 -1.060112 -1.765058 1.707372 + 7 1 0 -1.408301 -2.062817 3.802432 + 8 1 0 -3.768936 -1.291653 3.689888 + 9 1 0 -4.733969 -0.600970 1.505448 + 10 1 0 -0.024907 -2.081627 1.753388 + 11 53 0 -0.331375 -1.365080 -1.212546 + 12 6 0 -3.621852 -0.616394 -0.937868 + 13 8 0 -3.029259 -1.056161 -1.954454 + 14 8 0 -4.684113 0.026597 -0.892437 + 15 6 0 1.746310 -0.972370 -0.876082 + 16 6 0 2.240982 -0.237161 0.132297 + 17 6 0 3.727789 -0.047537 0.125636 + 18 6 0 4.300403 1.221976 0.262824 + 19 6 0 4.575286 -1.145453 -0.052378 + 20 6 0 5.678036 1.389919 0.198996 + 21 1 0 3.660561 2.084997 0.411510 + 22 6 0 5.955311 -0.978036 -0.110742 + 23 1 0 4.145921 -2.137741 -0.135462 + 24 6 0 6.511982 0.290263 0.012295 + 25 1 0 6.102214 2.383919 0.295242 + 26 1 0 6.595836 -1.843331 -0.245222 + 27 1 0 7.587869 0.421880 -0.029620 + 28 6 0 0.329634 2.208546 -0.470104 + 29 6 0 0.154473 1.572189 0.759074 + 30 6 0 -1.040714 1.743600 1.451256 + 31 6 0 -2.052272 2.534523 0.914764 + 32 6 0 -1.904733 3.150003 -0.326160 + 33 6 0 -0.695716 2.972457 -1.006733 + 34 1 0 1.253574 2.078789 -1.023295 + 35 1 0 -1.196834 1.247836 2.402981 + 36 1 0 -2.983744 2.644383 1.461729 + 37 1 0 -0.554561 3.440991 -1.976238 + 38 16 0 1.435799 0.592908 1.519842 + 39 6 0 -2.995701 4.003651 -0.912711 + 40 1 0 -3.937904 3.866818 -0.378116 + 41 1 0 -2.726984 5.064249 -0.848677 + 42 1 0 -3.155431 3.781471 -1.971011 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2594701 0.1130062 0.1017712 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3359.0796945512 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3359.0429978430 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3359.0376297161 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.09D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.62D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.994326 -0.106070 -0.002254 0.007767 Ang= -12.21 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38427723. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2303. + Iteration 1 A*A^-1 deviation from orthogonality is 4.67D-15 for 3575 884. + Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3569. + Iteration 1 A^-1*A deviation from orthogonality is 7.96D-15 for 2361 2340. + Error on total polarization charges = 0.06469 + SCF Done: E(RwB97XD) = -8316.25163570 A.U. after 18 cycles + NFock= 18 Conv=0.63D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.37 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000105361 0.000195429 0.000079959 + 2 6 0.000021872 0.000070403 0.000164374 + 3 6 -0.000187812 -0.000059597 -0.000193293 + 4 6 -0.000234244 -0.000341311 -0.000257840 + 5 6 0.000298240 -0.000237688 0.000015472 + 6 6 0.000457319 0.000465955 -0.000009559 + 7 1 0.000005207 -0.000007018 0.000029066 + 8 1 -0.000017794 -0.000023010 -0.000024677 + 9 1 -0.000060610 -0.000048337 0.000067749 + 10 1 -0.000565516 -0.000376607 -0.000020609 + 11 53 -0.000092355 0.000580086 -0.001004578 + 12 6 -0.000018423 0.000008288 -0.000110685 + 13 8 0.000261709 -0.000048435 0.000136069 + 14 8 -0.000142160 0.000157454 0.000391988 + 15 6 0.000428670 -0.000339542 0.001266545 + 16 6 -0.000073606 -0.000118801 -0.000963834 + 17 6 0.000130342 -0.000237897 -0.000132827 + 18 6 -0.000121853 -0.000104262 0.000007791 + 19 6 0.000099601 0.000053459 0.000184284 + 20 6 -0.000047788 0.000006747 0.000065292 + 21 1 -0.000118000 0.000139766 0.000024436 + 22 6 -0.000044903 0.000022698 0.000056284 + 23 1 -0.000138491 0.000059317 -0.000117718 + 24 6 0.000056758 0.000036732 -0.000049178 + 25 1 -0.000020104 -0.000048423 -0.000006109 + 26 1 -0.000000883 -0.000007526 0.000045897 + 27 1 -0.000019979 0.000028257 -0.000014180 + 28 6 -0.000284893 -0.000979458 -0.000806154 + 29 6 0.000213562 0.000333332 0.000474595 + 30 6 -0.000299008 0.000729181 0.000403569 + 31 6 0.000252265 -0.000511768 -0.000448935 + 32 6 0.000339807 0.000541942 -0.000118877 + 33 6 -0.000327557 0.000009323 0.000134744 + 34 1 0.000044663 0.000182240 0.000078697 + 35 1 -0.000049755 -0.000702451 -0.000116222 + 36 1 0.000140923 0.000168556 0.000122185 + 37 1 0.000013627 0.000117786 0.000075373 + 38 16 -0.000037352 0.000302807 0.000225666 + 39 6 0.000623346 0.001705785 0.000874511 + 40 1 -0.000251903 -0.000260002 -0.000540780 + 41 1 -0.000212710 -0.000322677 0.000209909 + 42 1 -0.000125573 -0.001140729 -0.000198399 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001705785 RMS 0.000366907 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001412456 RMS 0.000261937 + Search for a local minimum. + Step number 72 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 51 53 54 + 56 57 58 60 61 + 63 65 67 66 68 + 64 69 70 71 72 + DE= 4.82D-06 DEPred=-2.66D-04 R=-1.82D-02 + Trust test=-1.82D-02 RLast= 3.57D-01 DXMaxT set to 5.00D-02 + ITU= -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 + ITU= -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 + ITU= -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 + ITU= 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00004 0.00333 0.00422 0.00756 0.01162 + Eigenvalues --- 0.01273 0.01473 0.01643 0.01704 0.01743 + Eigenvalues --- 0.01759 0.01825 0.01836 0.01886 0.02091 + Eigenvalues --- 0.02130 0.02199 0.02307 0.02378 0.02392 + Eigenvalues --- 0.02415 0.02546 0.02572 0.02608 0.02674 + Eigenvalues --- 0.02706 0.02751 0.02845 0.02901 0.02919 + Eigenvalues --- 0.02952 0.03040 0.03818 0.04576 0.05690 + Eigenvalues --- 0.05735 0.07059 0.09374 0.10384 0.10578 + Eigenvalues --- 0.10692 0.11090 0.11201 0.11319 0.11463 + Eigenvalues --- 0.11577 0.11875 0.12126 0.12185 0.12231 + Eigenvalues --- 0.12333 0.12379 0.12476 0.12623 0.13870 + Eigenvalues --- 0.14325 0.15354 0.16740 0.17064 0.17880 + Eigenvalues --- 0.18413 0.18686 0.18864 0.19164 0.19296 + Eigenvalues --- 0.19376 0.19470 0.19541 0.20035 0.20361 + Eigenvalues --- 0.20797 0.21446 0.22043 0.23420 0.24997 + Eigenvalues --- 0.26040 0.28109 0.28341 0.30080 0.31805 + Eigenvalues --- 0.32315 0.32678 0.33479 0.34100 0.34707 + Eigenvalues --- 0.35723 0.35871 0.36028 0.36103 0.36137 + Eigenvalues --- 0.36162 0.36217 0.36258 0.36295 0.36391 + Eigenvalues --- 0.36444 0.36515 0.37452 0.38234 0.39791 + Eigenvalues --- 0.41240 0.42183 0.42402 0.42588 0.42739 + Eigenvalues --- 0.43834 0.47327 0.47546 0.47790 0.47814 + Eigenvalues --- 0.48018 0.48629 0.51513 0.51734 0.51869 + Eigenvalues --- 0.55379 0.59590 0.70786 0.82461 2.16947 + Eigenvalue 1 is 3.69D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42393 -0.42307 -0.40907 -0.39898 -0.39812 + D93 D76 D89 D77 D85 + 1 -0.38411 0.03942 -0.03165 0.03139 0.02984 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 + RFO step: Lambda=-2.02235755D-04. + EnCoef did 4 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.10220 0.24550 0.26608 0.38622 + Iteration 1 RMS(Cart)= 0.14862974 RMS(Int)= 0.00384614 + Iteration 2 RMS(Cart)= 0.01546054 RMS(Int)= 0.00004151 + Iteration 3 RMS(Cart)= 0.00009796 RMS(Int)= 0.00000411 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000411 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62750 -0.00001 0.00050 0.00000 0.00050 2.62800 + R2 2.62735 0.00004 -0.00049 0.00000 -0.00049 2.62686 + R3 2.04930 0.00003 0.00009 0.00000 0.00009 2.04938 + R4 2.62512 0.00003 -0.00042 0.00000 -0.00042 2.62470 + R5 2.04976 -0.00000 0.00003 0.00000 0.00003 2.04979 + R6 2.63666 0.00010 0.00063 0.00000 0.00063 2.63728 + R7 2.04852 0.00005 0.00006 0.00000 0.00006 2.04858 + R8 2.63182 0.00033 -0.00019 0.00000 -0.00019 2.63163 + R9 2.89903 -0.00032 -0.00141 0.00000 -0.00141 2.89762 + R10 2.62446 0.00000 0.00041 0.00000 0.00041 2.62486 + R11 4.05848 0.00038 0.00216 0.00000 0.00216 4.06065 + R12 2.04753 -0.00049 -0.00061 0.00000 -0.00061 2.04691 + R13 4.04605 0.00017 -0.01370 0.00000 -0.01370 4.03234 + R14 2.37385 -0.00001 0.00004 0.00000 0.00004 2.37389 + R15 2.34806 0.00028 -0.00002 0.00000 -0.00002 2.34803 + R16 2.53678 -0.00063 -0.00233 0.00000 -0.00233 2.53446 + R17 2.83244 -0.00023 0.00133 0.00000 0.00133 2.83378 + R18 3.41336 0.00031 -0.00229 0.00000 -0.00229 3.41107 + R19 2.64452 -0.00008 -0.00023 0.00000 -0.00023 2.64428 + R20 2.64248 -0.00020 -0.00048 0.00000 -0.00048 2.64200 + R21 2.62540 -0.00008 -0.00005 0.00000 -0.00005 2.62534 + R22 2.04956 0.00018 0.00026 0.00000 0.00026 2.04981 + R23 2.62930 0.00001 -0.00003 0.00000 -0.00003 2.62927 + R24 2.04919 0.00003 0.00007 0.00000 0.00007 2.04926 + R25 2.63179 0.00001 0.00009 0.00000 0.00009 2.63188 + R26 2.05035 -0.00005 -0.00012 0.00000 -0.00012 2.05023 + R27 2.62774 0.00006 -0.00003 0.00000 -0.00003 2.62771 + R28 2.05024 -0.00001 -0.00005 0.00000 -0.00005 2.05019 + R29 2.04982 -0.00001 -0.00002 0.00000 -0.00002 2.04980 + R30 2.63650 0.00006 -0.00245 0.00000 -0.00245 2.63404 + R31 2.62044 0.00017 0.00294 0.00000 0.00295 2.62339 + R32 2.04974 0.00002 -0.00017 0.00000 -0.00017 2.04957 + R33 2.63003 0.00002 0.00292 0.00000 0.00292 2.63295 + R34 3.36963 -0.00015 -0.00370 0.00000 -0.00370 3.36593 + R35 2.62980 -0.00037 -0.00294 0.00000 -0.00294 2.62686 + R36 2.04923 0.00043 0.00022 0.00000 0.00022 2.04945 + R37 2.63241 0.00005 0.00297 0.00000 0.00297 2.63537 + R38 2.05179 -0.00008 0.00002 0.00000 0.00002 2.05181 + R39 2.64320 -0.00030 -0.00314 0.00000 -0.00314 2.64007 + R40 2.84275 -0.00008 0.00054 0.00000 0.00054 2.84329 + R41 2.05224 0.00003 0.00002 0.00000 0.00002 2.05226 + R42 2.06341 0.00005 0.00058 0.00000 0.00058 2.06399 + R43 2.07111 -0.00026 -0.00141 0.00000 -0.00141 2.06970 + R44 2.06567 0.00012 0.00034 0.00000 0.00034 2.06600 + A1 2.09088 0.00007 0.00041 0.00000 0.00041 2.09129 + A2 2.10463 -0.00005 -0.00034 0.00000 -0.00034 2.10429 + A3 2.08767 -0.00002 -0.00008 0.00000 -0.00008 2.08759 + A4 2.09374 -0.00004 0.00009 0.00000 0.00009 2.09383 + A5 2.09587 0.00003 -0.00017 0.00000 -0.00017 2.09570 + A6 2.09353 0.00001 0.00009 0.00000 0.00009 2.09362 + A7 2.12034 -0.00002 -0.00056 0.00000 -0.00056 2.11978 + A8 2.10859 -0.00008 -0.00041 0.00000 -0.00041 2.10818 + A9 2.05422 0.00010 0.00096 0.00000 0.00096 2.05518 + A10 2.04508 0.00013 0.00044 0.00000 0.00045 2.04553 + A11 2.08778 -0.00025 -0.00042 0.00000 -0.00040 2.08738 + A12 2.14944 0.00013 -0.00017 0.00000 -0.00015 2.14928 + A13 2.13609 -0.00026 -0.00009 0.00000 -0.00009 2.13600 + A14 2.11115 0.00043 0.00014 0.00000 0.00015 2.11130 + A15 2.03594 -0.00017 -0.00009 0.00000 -0.00009 2.03585 + A16 2.07942 0.00013 -0.00034 0.00000 -0.00034 2.07909 + A17 2.09906 -0.00023 -0.00155 0.00000 -0.00155 2.09751 + A18 2.10462 0.00010 0.00190 0.00000 0.00190 2.10652 + A19 2.04511 -0.00141 0.00301 0.00000 0.00301 2.04812 + A20 2.00543 -0.00021 0.00053 0.00000 0.00053 2.00596 + A21 2.04543 -0.00026 -0.00220 0.00000 -0.00220 2.04323 + A22 2.23197 0.00047 0.00168 0.00000 0.00168 2.23366 + A23 2.18473 0.00082 0.01869 0.00000 0.01869 2.20342 + A24 2.01693 0.00003 -0.00167 0.00000 -0.00167 2.01526 + A25 2.29756 0.00087 0.01118 0.00000 0.01118 2.30874 + A26 1.96867 -0.00090 -0.00952 0.00000 -0.00951 1.95916 + A27 2.11791 -0.00062 -0.00199 0.00000 -0.00198 2.11592 + A28 2.09721 0.00048 0.00108 0.00000 0.00108 2.09828 + A29 2.06776 0.00014 0.00094 0.00000 0.00094 2.06870 + A30 2.10703 -0.00003 -0.00044 0.00000 -0.00044 2.10659 + A31 2.08737 0.00002 -0.00016 0.00000 -0.00016 2.08720 + A32 2.08875 0.00001 0.00060 0.00000 0.00060 2.08935 + A33 2.10830 -0.00009 -0.00060 0.00000 -0.00060 2.10770 + A34 2.08088 -0.00007 0.00011 0.00000 0.00011 2.08099 + A35 2.09395 0.00016 0.00051 0.00000 0.00051 2.09446 + A36 2.09958 -0.00002 -0.00019 0.00000 -0.00019 2.09940 + A37 2.08786 0.00000 0.00007 0.00000 0.00007 2.08793 + A38 2.09574 0.00002 0.00012 0.00000 0.00012 2.09586 + A39 2.09798 0.00002 0.00005 0.00000 0.00005 2.09803 + A40 2.08840 -0.00000 -0.00008 0.00000 -0.00008 2.08833 + A41 2.09678 -0.00001 0.00002 0.00000 0.00003 2.09680 + A42 2.08556 -0.00003 0.00024 0.00000 0.00024 2.08580 + A43 2.09821 -0.00001 -0.00013 0.00000 -0.00013 2.09808 + A44 2.09939 0.00004 -0.00011 0.00000 -0.00011 2.09928 + A45 2.09368 -0.00005 -0.00042 0.00000 -0.00041 2.09327 + A46 2.09637 0.00011 0.00109 0.00000 0.00110 2.09746 + A47 2.09254 -0.00005 -0.00041 0.00000 -0.00040 2.09213 + A48 2.08267 0.00006 -0.00015 0.00000 -0.00014 2.08253 + A49 2.13668 0.00023 0.01071 0.00000 0.01071 2.14739 + A50 2.06297 -0.00029 -0.01070 0.00000 -0.01070 2.05226 + A51 2.09727 -0.00015 -0.00026 0.00000 -0.00025 2.09702 + A52 2.09881 -0.00009 -0.00066 0.00000 -0.00065 2.09816 + A53 2.08694 0.00023 0.00089 0.00000 0.00089 2.08783 + A54 2.11478 0.00021 0.00109 0.00000 0.00110 2.11588 + A55 2.07933 -0.00010 -0.00023 0.00000 -0.00023 2.07910 + A56 2.08854 -0.00010 -0.00065 0.00000 -0.00065 2.08789 + A57 2.05885 -0.00001 -0.00141 0.00000 -0.00141 2.05745 + A58 2.11912 -0.00012 -0.00048 0.00000 -0.00048 2.11864 + A59 2.10502 0.00013 0.00204 0.00000 0.00205 2.10707 + A60 2.11855 -0.00005 0.00124 0.00000 0.00124 2.11979 + A61 2.07950 0.00006 -0.00143 0.00000 -0.00143 2.07807 + A62 2.08514 -0.00001 0.00019 0.00000 0.00019 2.08533 + A63 1.81828 0.00097 0.01936 0.00000 0.01936 1.83764 + A64 1.94312 0.00011 -0.00109 0.00000 -0.00108 1.94204 + A65 1.92682 0.00051 0.00624 0.00000 0.00624 1.93306 + A66 1.94779 -0.00103 -0.00614 0.00000 -0.00613 1.94166 + A67 1.87993 0.00002 0.00174 0.00000 0.00174 1.88167 + A68 1.89911 -0.00030 -0.00676 0.00000 -0.00675 1.89236 + A69 1.86407 0.00074 0.00632 0.00000 0.00632 1.87039 + D1 0.01910 -0.00002 0.00053 0.00000 0.00053 0.01963 + D2 -3.13263 -0.00005 0.00075 0.00000 0.00075 -3.13189 + D3 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0.10353 + D21 -2.77121 -0.00019 0.01299 0.00000 0.01299 -2.75822 + D22 0.34384 0.00006 0.01354 0.00000 0.01354 0.35738 + D23 0.32375 -0.00000 0.01037 0.00000 0.01038 0.33412 + D24 -2.84439 0.00025 0.01092 0.00000 0.01093 -2.83346 + D25 -0.02807 -0.00005 -0.00019 0.00000 -0.00020 -0.02827 + D26 3.12767 -0.00016 -0.00146 0.00000 -0.00146 3.12620 + D27 3.11177 -0.00020 -0.00738 0.00000 -0.00738 3.10439 + D28 -0.01568 -0.00031 -0.00865 0.00000 -0.00865 -0.02432 + D29 2.59399 -0.00018 -0.04243 0.00000 -0.04243 2.55155 + D30 -0.54588 -0.00003 -0.03536 0.00000 -0.03536 -0.58124 + D31 -0.48251 -0.00038 0.05547 0.00000 0.05547 -0.42704 + D32 -3.09322 0.00059 0.00030 0.00000 0.00031 -3.09291 + D33 0.04081 0.00037 0.01573 0.00000 0.01572 0.05653 + D34 2.27158 -0.00009 -0.00427 0.00000 -0.00426 2.26732 + D35 -0.84261 -0.00010 -0.00571 0.00000 -0.00570 -0.84832 + D36 -0.86388 0.00008 -0.01665 0.00000 -0.01666 -0.88054 + D37 2.30511 0.00007 -0.01809 0.00000 -0.01810 2.28701 + D38 -0.90550 0.00025 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5.847400 6.713512 7.146610 + 36 H 6.167177 7.378206 7.509356 8.621960 8.820329 + 37 H 5.085738 5.995070 5.940210 7.223535 7.101393 + 38 S 1.805059 2.748990 3.183931 3.903118 4.503184 + 39 C 6.857641 7.981972 7.974499 9.263406 9.219831 + 40 H 7.481391 8.679502 8.734944 9.946925 10.013004 + 41 H 7.357986 8.342745 8.153704 9.671967 9.315166 + 42 H 7.089532 8.236860 8.309707 9.455565 9.548901 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862979 0.000000 + 23 H 4.285574 2.149608 0.000000 + 24 C 3.393086 1.390522 3.393651 0.000000 + 25 H 2.463266 3.389694 4.945849 2.152124 0.000000 + 26 H 4.947830 1.084915 2.470375 2.150693 4.290223 + 27 H 4.288051 2.152022 4.290898 1.084708 2.482400 + 28 C 3.582316 6.551148 5.807511 6.600922 5.976207 + 29 C 3.599486 6.419724 5.535136 6.557841 6.057840 + 30 C 4.811090 7.671763 6.700923 7.813108 7.233640 + 31 C 5.757954 8.830610 7.875628 8.914249 8.177574 + 32 C 5.778558 8.948063 8.084446 8.971543 8.148447 + 33 C 4.791289 7.880468 7.127849 7.881740 7.103999 + 34 H 3.021653 5.787146 5.189502 5.815624 5.272653 + 35 H 5.252447 7.871517 6.845310 8.065841 7.584894 + 36 H 6.728043 9.786317 8.783402 9.879849 9.122707 + 37 H 5.196002 8.208490 7.557974 8.159241 7.336646 + 38 S 2.899360 5.038109 4.173601 5.288618 5.137498 + 39 C 7.126987 10.357475 9.505622 10.342783 9.420280 + 40 H 7.896122 11.088449 10.131232 11.123140 10.238087 + 41 H 7.226329 10.671928 10.021384 10.516530 9.390061 + 42 H 7.530238 10.564270 9.642278 10.610709 9.793829 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482181 0.000000 + 28 C 7.531611 7.607108 0.000000 + 29 C 7.380477 7.593230 1.393876 0.000000 + 30 C 8.612909 8.836169 2.405451 1.393296 0.000000 + 31 C 9.791647 9.924983 2.774113 2.412295 1.390072 + 32 C 9.925706 9.961851 2.429634 2.813041 2.426396 + 33 C 8.857977 8.858042 1.388236 2.408602 2.769161 + 34 H 6.761009 6.802449 1.084584 2.153838 3.391795 + 35 H 8.768337 9.077988 3.392075 2.153687 1.084520 + 36 H 10.735157 10.886177 3.859800 3.390008 2.140175 + 37 H 9.171482 9.090290 2.138087 3.387053 3.855098 + 38 S 5.954690 6.330443 2.796877 1.781176 2.722558 + 39 C 11.335539 11.309707 3.806838 4.317612 3.810485 + 40 H 12.054269 12.109559 4.577667 4.825991 4.029267 + 41 H 11.686632 11.430483 4.217405 4.816950 4.382822 + 42 H 11.506288 11.580122 4.099257 4.818123 4.503978 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394579 0.000000 + 33 C 2.391437 1.397064 0.000000 + 34 H 3.858653 3.407124 2.145525 0.000000 + 35 H 2.144500 3.402408 3.853459 4.293998 0.000000 + 36 H 1.085773 2.149618 3.380427 4.944356 2.454615 + 37 H 3.379289 2.150472 1.086009 2.455997 4.939361 + 38 S 4.029213 4.592523 4.076559 2.963203 2.838233 + 39 C 2.528728 1.504602 2.522621 4.667632 4.672135 + 40 H 2.647202 2.156174 3.418691 5.526163 4.700967 + 41 H 3.159020 2.152061 2.933880 4.996317 5.245515 + 42 H 3.329324 2.156719 2.754703 4.811356 5.416705 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283742 0.000000 + 38 S 4.861937 4.934575 0.000000 + 39 C 2.736343 2.722614 6.097021 0.000000 + 40 H 2.409063 3.764000 6.565425 1.092214 0.000000 + 41 H 3.348837 2.952864 6.563364 1.095238 1.767571 + 42 H 3.621741 2.616014 6.581955 1.093283 1.772847 + 41 42 + 41 H 0.000000 + 42 H 1.761136 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.886447 -1.109411 3.053412 + 2 6 0 -3.200103 -0.695437 2.861257 + 3 6 0 -3.708771 -0.576298 1.574327 + 4 6 0 -2.928525 -0.863333 0.453389 + 5 6 0 -1.605981 -1.237605 0.677279 + 6 6 0 -1.079231 -1.380228 1.954607 + 7 1 0 -1.483321 -1.218318 4.054283 + 8 1 0 -3.830836 -0.474327 3.715576 + 9 1 0 -4.733733 -0.264123 1.409447 + 10 1 0 -0.050106 -1.686535 2.097283 + 11 53 0 -0.268858 -1.608295 -0.963464 + 12 6 0 -3.561828 -0.816661 -0.942292 + 13 8 0 -2.957142 -1.480626 -1.820679 + 14 8 0 -4.610779 -0.162168 -1.065619 + 15 6 0 1.783818 -1.093115 -0.690855 + 16 6 0 2.264903 -0.176954 0.162351 + 17 6 0 3.748138 0.037348 0.109444 + 18 6 0 4.292271 1.322099 0.002877 + 19 6 0 4.618577 -1.056420 0.135080 + 20 6 0 5.665748 1.504428 -0.099063 + 21 1 0 3.633210 2.183547 -0.009449 + 22 6 0 5.994442 -0.873396 0.038381 + 23 1 0 4.210497 -2.055631 0.240067 + 24 6 0 6.523203 0.407087 -0.081309 + 25 1 0 6.068135 2.507560 -0.193405 + 26 1 0 6.653617 -1.734711 0.064196 + 27 1 0 7.595835 0.551322 -0.153744 + 28 6 0 0.149462 1.959985 -0.813504 + 29 6 0 0.116185 1.656568 0.546541 + 30 6 0 -0.993135 2.030531 1.302079 + 31 6 0 -2.058534 2.689246 0.699319 + 32 6 0 -2.053189 2.974683 -0.665727 + 33 6 0 -0.930756 2.598310 -1.407532 + 34 1 0 1.006613 1.676447 -1.414520 + 35 1 0 -1.038471 1.793407 2.359387 + 36 1 0 -2.919763 2.962439 1.301444 + 37 1 0 -0.899024 2.808245 -2.472584 + 38 16 0 1.466944 0.868223 1.398920 + 39 6 0 -3.210926 3.674212 -1.324613 + 40 1 0 -4.091215 3.678516 -0.678081 + 41 1 0 -2.957082 4.715105 -1.551884 + 42 1 0 -3.478506 3.193658 -2.269460 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2635283 0.1130038 0.1013797 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3362.3158440206 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3362.2788089883 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3362.2733909698 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.17D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.92D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.996542 0.082600 0.000082 -0.009047 Ang= 9.53 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37978092. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 285. + Iteration 1 A*A^-1 deviation from orthogonality is 5.69D-15 for 2518 117. + Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 285. + Iteration 1 A^-1*A deviation from orthogonality is 5.40D-15 for 2970 2545. + Error on total polarization charges = 0.06427 + SCF Done: E(RwB97XD) = -8316.25184409 A.U. after 17 cycles + NFock= 17 Conv=0.52D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000075079 0.000100848 0.000063665 + 2 6 0.000092026 0.000003307 0.000119815 + 3 6 -0.000072116 -0.000105733 -0.000198107 + 4 6 -0.000209954 -0.000312726 -0.000025982 + 5 6 0.000298599 0.000242655 0.000042020 + 6 6 -0.000019092 0.000061740 0.000072967 + 7 1 0.000000786 0.000005341 0.000023862 + 8 1 -0.000008485 0.000011930 -0.000014042 + 9 1 -0.000029568 -0.000032729 0.000017126 + 10 1 -0.000308446 -0.000187925 -0.000085949 + 11 53 0.000091773 0.000179239 -0.000198086 + 12 6 0.000061862 0.000116651 -0.000012034 + 13 8 0.000049882 -0.000082370 0.000140438 + 14 8 -0.000198121 0.000013083 0.000007239 + 15 6 0.000151048 -0.000427876 0.000417497 + 16 6 0.000116340 0.000059775 -0.000564679 + 17 6 -0.000021710 0.000000823 -0.000088354 + 18 6 -0.000025088 -0.000089190 -0.000005910 + 19 6 0.000049957 0.000050585 0.000094342 + 20 6 -0.000026629 0.000002381 0.000040393 + 21 1 -0.000036918 0.000095281 0.000011476 + 22 6 -0.000012757 0.000006455 0.000038929 + 23 1 -0.000100245 0.000033559 -0.000057249 + 24 6 0.000055918 0.000048911 -0.000023954 + 25 1 0.000005186 -0.000009115 -0.000003577 + 26 1 0.000009350 -0.000010284 0.000024119 + 27 1 -0.000003587 0.000022092 -0.000009562 + 28 6 -0.000214665 -0.000278113 -0.000267809 + 29 6 0.000318005 0.000339002 0.000141817 + 30 6 0.000031578 0.000321249 0.000106187 + 31 6 0.000069930 0.000037963 -0.000256604 + 32 6 0.000057567 -0.000129824 -0.000096448 + 33 6 -0.000108571 0.000068818 0.000137851 + 34 1 -0.000076660 0.000056871 -0.000027303 + 35 1 -0.000115281 -0.000392062 0.000013351 + 36 1 0.000015404 0.000020025 -0.000019760 + 37 1 -0.000036489 -0.000009833 -0.000039565 + 38 16 -0.000047249 -0.000029248 0.000261828 + 39 6 0.000176814 0.000619174 0.000223121 + 40 1 -0.000038085 -0.000053658 -0.000170369 + 41 1 -0.000027732 0.000014544 0.000163472 + 42 1 0.000010344 -0.000381616 0.000003831 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000619174 RMS 0.000156821 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001411304 RMS 0.000201698 + Search for a local minimum. + Step number 73 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 51 53 54 + 56 57 58 60 61 + 63 65 67 66 68 + 64 69 70 71 72 + 73 + DE= -2.08D-04 DEPred=-1.53D-05 R= 1.37D+01 + TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 8.4090D-02 5.9631D-01 + Trust test= 1.37D+01 RLast= 1.99D-01 DXMaxT set to 8.41D-02 + ITU= 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 + ITU= -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 + ITU= 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 + ITU= 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00005 0.00216 0.00441 0.00749 0.01083 + Eigenvalues --- 0.01325 0.01517 0.01671 0.01689 0.01756 + Eigenvalues --- 0.01767 0.01833 0.01852 0.01870 0.02109 + Eigenvalues --- 0.02124 0.02183 0.02315 0.02379 0.02391 + Eigenvalues --- 0.02420 0.02546 0.02563 0.02598 0.02669 + Eigenvalues --- 0.02703 0.02737 0.02846 0.02911 0.02933 + Eigenvalues --- 0.02949 0.03010 0.03750 0.04558 0.05679 + Eigenvalues --- 0.05881 0.07039 0.09111 0.10426 0.10574 + Eigenvalues --- 0.10692 0.11101 0.11196 0.11343 0.11444 + Eigenvalues --- 0.11568 0.11883 0.12120 0.12188 0.12231 + Eigenvalues --- 0.12346 0.12362 0.12477 0.12593 0.13836 + Eigenvalues --- 0.14336 0.15523 0.16835 0.17242 0.17946 + Eigenvalues --- 0.18454 0.18687 0.18911 0.19215 0.19300 + Eigenvalues --- 0.19365 0.19490 0.19531 0.20041 0.20454 + Eigenvalues --- 0.20626 0.21523 0.23158 0.24546 0.25003 + Eigenvalues --- 0.26135 0.28031 0.28450 0.30549 0.32150 + Eigenvalues --- 0.32331 0.32860 0.33463 0.34110 0.34716 + Eigenvalues --- 0.35723 0.35901 0.36029 0.36106 0.36131 + Eigenvalues --- 0.36164 0.36241 0.36265 0.36298 0.36405 + Eigenvalues --- 0.36471 0.36518 0.37143 0.38458 0.39742 + Eigenvalues --- 0.41226 0.42152 0.42370 0.42591 0.42847 + Eigenvalues --- 0.44180 0.47353 0.47522 0.47779 0.47811 + Eigenvalues --- 0.48016 0.48657 0.51459 0.51737 0.51902 + Eigenvalues --- 0.55171 0.59364 0.70807 0.82507 2.19939 + Eigenvalue 1 is 5.19D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42252 -0.41856 -0.40865 -0.40034 -0.39639 + D93 D76 D77 D89 D85 + 1 -0.38647 0.05138 0.04610 -0.03157 0.02867 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 + RFO step: Lambda=-5.58989105D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 3 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.19531 0.00000 0.00000 0.44925 0.35544 + Iteration 1 RMS(Cart)= 0.01461344 RMS(Int)= 0.00003811 + Iteration 2 RMS(Cart)= 0.00019058 RMS(Int)= 0.00000072 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000072 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62800 -0.00006 0.00006 0.00000 0.00006 2.62806 + R2 2.62686 -0.00002 0.00001 0.00000 0.00001 2.62687 + R3 2.04938 0.00001 0.00002 0.00000 0.00002 2.04940 + R4 2.62470 0.00006 0.00011 0.00000 0.00011 2.62481 + R5 2.04979 -0.00001 -0.00002 0.00000 -0.00002 2.04976 + R6 2.63728 -0.00002 -0.00005 0.00000 -0.00005 2.63723 + R7 2.04858 0.00002 0.00002 0.00000 0.00002 2.04860 + R8 2.63163 0.00029 0.00016 0.00000 0.00016 2.63179 + R9 2.89762 -0.00003 -0.00052 0.00000 -0.00052 2.89710 + R10 2.62486 -0.00003 0.00002 0.00000 0.00002 2.62489 + R11 4.06065 0.00026 0.00059 0.00000 0.00059 4.06124 + R12 2.04691 -0.00026 -0.00042 0.00000 -0.00042 2.04649 + R13 4.03234 0.00019 -0.00118 0.00000 -0.00118 4.03117 + R14 2.37389 -0.00009 0.00028 0.00000 0.00028 2.37417 + R15 2.34803 0.00018 -0.00012 0.00000 -0.00012 2.34791 + R16 2.53446 -0.00011 -0.00049 0.00000 -0.00049 2.53397 + R17 2.83378 -0.00007 0.00041 0.00000 0.00041 2.83419 + R18 3.41107 0.00023 0.00179 0.00000 0.00179 3.41286 + R19 2.64428 0.00001 0.00002 0.00000 0.00002 2.64430 + R20 2.64200 -0.00012 -0.00029 0.00000 -0.00029 2.64171 + R21 2.62534 -0.00001 -0.00006 0.00000 -0.00006 2.62528 + R22 2.04981 0.00009 0.00016 0.00000 0.00016 2.04997 + R23 2.62927 0.00005 0.00008 0.00000 0.00008 2.62935 + R24 2.04926 0.00002 0.00006 0.00000 0.00006 2.04932 + R25 2.63188 -0.00001 0.00006 0.00000 0.00006 2.63194 + R26 2.05023 -0.00001 -0.00004 0.00000 -0.00004 2.05019 + R27 2.62771 0.00005 -0.00002 0.00000 -0.00002 2.62769 + R28 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 + R29 2.04980 0.00000 -0.00001 0.00000 -0.00001 2.04979 + R30 2.63404 0.00017 0.00000 0.00000 0.00000 2.63405 + R31 2.62339 0.00005 0.00030 0.00000 0.00030 2.62369 + R32 2.04957 -0.00004 -0.00001 0.00000 -0.00001 2.04955 + R33 2.63295 0.00005 0.00025 0.00000 0.00025 2.63320 + R34 3.36593 0.00007 -0.00095 0.00000 -0.00095 3.36498 + R35 2.62686 -0.00006 -0.00037 0.00000 -0.00037 2.62649 + R36 2.04945 0.00026 0.00038 0.00000 0.00038 2.04983 + R37 2.63537 -0.00019 0.00012 0.00000 0.00012 2.63550 + R38 2.05181 -0.00002 -0.00003 0.00000 -0.00003 2.05179 + R39 2.64007 -0.00019 -0.00034 0.00000 -0.00034 2.63973 + R40 2.84329 -0.00003 0.00010 0.00000 0.00010 2.84339 + R41 2.05226 0.00002 0.00005 0.00000 0.00005 2.05231 + R42 2.06399 -0.00005 -0.00008 0.00000 -0.00008 2.06391 + R43 2.06970 0.00005 -0.00009 0.00000 -0.00009 2.06961 + R44 2.06600 -0.00001 -0.00003 0.00000 -0.00003 2.06597 + A1 2.09129 -0.00001 0.00018 0.00000 0.00018 2.09147 + A2 2.10429 -0.00000 -0.00008 0.00000 -0.00008 2.10421 + A3 2.08759 0.00001 -0.00010 0.00000 -0.00010 2.08749 + A4 2.09383 -0.00002 0.00001 0.00000 0.00001 2.09383 + A5 2.09570 0.00003 0.00006 0.00000 0.00006 2.09576 + A6 2.09362 -0.00001 -0.00007 0.00000 -0.00007 2.09355 + A7 2.11978 0.00001 -0.00027 0.00000 -0.00027 2.11951 + A8 2.10818 -0.00003 -0.00009 0.00000 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7.246044 6.289626 + 22 C 8.417030 9.599742 9.816549 8.926100 7.626588 + 23 H 6.755076 7.955518 8.151988 7.232882 5.879357 + 24 C 9.081253 10.201422 10.401717 9.546141 8.320104 + 25 H 9.308664 10.260461 10.397297 9.625237 8.576972 + 26 H 9.042474 10.272838 10.522111 9.622486 8.287324 + 27 H 10.125097 11.260370 11.481207 10.630814 9.402371 + 28 C 5.321220 5.616385 5.178069 4.345481 3.922940 + 29 C 4.224138 4.666226 4.537825 3.947772 3.365565 + 30 C 3.699422 3.833079 3.775402 3.590632 3.391147 + 31 C 4.465995 4.168163 3.761754 3.672869 3.959814 + 32 C 5.514843 5.203985 4.502897 4.088690 4.442073 + 33 C 5.861019 5.829458 5.145970 4.391463 4.403898 + 34 H 5.986804 6.427796 5.996981 5.018136 4.414459 + 35 H 3.102986 3.336000 3.664148 3.790024 3.525707 + 36 H 4.551474 3.986901 3.646089 3.935567 4.459013 + 37 H 6.824928 6.760149 5.952478 5.091497 5.156981 + 38 S 4.224501 5.129349 5.374094 4.818314 3.795907 + 39 C 6.609649 6.039879 5.162086 4.882003 5.543462 + 40 H 6.453043 5.689637 4.828862 4.830875 5.680644 + 41 H 7.494541 6.977689 6.186957 5.928184 6.499199 + 42 H 7.011973 6.424712 5.371819 4.907730 5.636327 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144278 0.000000 + 8 H 3.390260 2.485782 0.000000 + 9 H 3.860129 4.297773 2.485398 0.000000 + 10 H 1.082958 2.469853 4.287140 4.943049 0.000000 + 11 I 3.037306 5.177473 5.989312 5.232683 3.070260 + 12 C 3.855976 5.426366 4.678664 2.686063 4.724538 + 13 O 4.216702 6.062695 5.695467 3.883366 4.881363 + 14 O 4.803434 6.091593 4.854995 2.481654 5.755210 + 15 C 3.895193 5.746388 7.152885 6.893010 3.374563 + 16 C 3.967719 5.486459 7.049277 7.102579 3.362155 + 17 C 5.344437 6.650595 8.393355 8.579074 4.606142 + 18 C 6.310517 7.482206 9.098622 9.266771 5.672757 + 19 C 5.971218 7.225183 9.173643 9.462023 5.082605 + 20 C 7.604966 8.684950 10.409389 10.650570 6.892407 + 21 H 6.219236 7.357687 8.749235 8.830045 5.738506 + 22 C 7.326973 8.464217 10.475449 10.822656 6.416232 + 23 H 5.580262 6.872184 8.877308 9.184385 4.638068 + 24 C 8.054138 9.130455 11.043880 11.367153 7.217260 + 25 H 8.403979 9.414619 11.041068 11.262384 7.753364 + 26 H 7.947349 9.042510 11.146994 11.548982 6.981853 + 27 H 9.117147 10.134414 12.086931 12.446911 8.260888 + 28 C 4.492085 6.020432 6.481715 5.788397 4.660058 + 29 C 3.546693 4.796185 5.478588 5.278889 3.687018 + 30 C 3.475765 4.277461 4.480376 4.390693 3.922136 + 31 C 4.370787 5.172890 4.705458 4.047209 5.017861 + 32 C 5.169740 6.326369 5.835790 4.677329 5.776654 + 33 C 5.197333 6.668836 6.619054 5.510329 5.598041 + 34 H 4.984226 6.650813 7.349997 6.662238 4.962065 + 35 H 3.207123 3.479126 3.841342 4.343027 3.636312 + 36 H 4.768696 5.202700 4.292298 3.713800 5.529530 + 37 H 6.080079 7.671976 7.569172 6.236086 6.455435 + 38 S 3.440698 4.476848 5.929073 6.300888 3.056169 + 39 C 6.388647 7.462707 6.542196 5.022018 7.103634 + 40 H 6.451294 7.283785 6.039074 4.505741 7.272415 + 41 H 7.275938 8.285662 7.434113 6.054328 7.922645 + 42 H 6.663943 7.948113 7.005168 5.182495 7.388473 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.385763 0.000000 + 13 O 2.820987 1.256356 0.000000 + 14 O 4.576664 1.242462 2.245825 0.000000 + 15 C 2.133201 5.357110 4.887114 6.472404 0.000000 + 16 C 3.119857 5.960000 5.730640 6.980015 1.340917 + 17 C 4.471324 7.430758 7.136941 8.440454 2.403814 + 18 C 5.503975 8.190143 7.976995 9.085252 3.549803 + 19 C 5.042536 8.252717 7.835875 9.348697 2.955187 + 20 C 6.754953 9.548759 9.281254 10.453087 4.708225 + 21 H 5.518841 7.844876 7.745229 8.630771 3.821679 + 22 C 6.388083 9.605578 9.163914 10.685895 4.281388 + 23 H 4.664310 7.957050 7.481926 9.114670 2.774116 + 24 C 7.140006 10.193542 9.820500 11.191001 5.009835 + 25 H 7.592205 10.210956 9.994233 11.039190 5.618030 + 26 H 7.003825 10.305930 9.800700 11.430286 4.972717 + 27 H 8.196612 11.267398 10.874773 12.261057 6.065614 + 28 C 3.585887 4.614414 4.720839 5.195608 3.472936 + 29 C 3.621270 4.668777 4.982550 5.307556 3.453257 + 30 C 4.360846 4.449423 5.099552 4.852294 4.640227 + 31 C 4.957067 4.160296 4.962773 4.219794 5.580702 + 32 C 4.934979 4.085424 4.688746 4.059570 5.607018 + 33 C 4.277196 4.314839 4.553460 4.589852 4.650417 + 34 H 3.532143 5.196719 5.051651 5.892654 2.970531 + 35 H 4.832573 4.918878 5.656876 5.331774 5.065831 + 36 H 5.767337 4.459830 5.448401 4.286810 6.535648 + 37 H 4.698754 4.721217 4.771869 4.925558 5.071204 + 38 S 3.844771 5.795898 5.952870 6.636369 2.886783 + 39 C 6.068317 4.522057 5.189397 4.089782 6.951561 + 40 H 6.546177 4.545594 5.418863 3.905027 7.587082 + 41 H 6.903563 5.597405 6.202231 5.170015 7.562108 + 42 H 5.928936 4.216211 4.721937 3.725440 6.987060 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499786 0.000000 + 18 C 2.526109 1.399306 0.000000 + 19 C 2.513312 1.397932 2.404360 0.000000 + 20 C 3.802646 2.423407 1.389240 2.776554 0.000000 + 21 H 2.733252 2.152723 1.084797 3.389607 2.144827 + 22 C 3.796508 2.424842 2.778217 1.391390 2.404346 + 23 H 2.705993 2.147029 3.386832 1.084456 3.860959 + 24 C 4.305300 2.806050 2.412755 2.411740 1.392765 + 25 H 4.668508 3.402330 2.144157 3.861449 1.084916 + 26 H 4.658597 3.403410 3.863070 2.146305 3.390352 + 27 H 5.389959 3.890752 3.395883 3.396002 2.153293 + 28 C 3.168489 4.197538 4.287422 5.489545 5.600284 + 29 C 2.855229 4.005960 4.231129 5.276710 5.595165 + 30 C 4.101178 5.281861 5.491540 6.509870 6.826252 + 31 C 5.220733 6.416477 6.539798 7.681104 7.861035 + 32 C 5.418152 6.560342 6.603396 7.848738 7.892063 + 33 C 4.523264 5.561291 5.576244 6.839266 6.834457 + 34 H 2.747456 3.559036 3.619344 4.808602 4.871364 + 35 H 4.430134 5.569376 5.845396 6.705281 7.141463 + 36 H 6.172543 7.381972 7.513333 8.623677 8.822847 + 37 H 5.095425 6.014709 5.962278 7.247022 7.129202 + 38 S 1.806006 2.745683 3.180010 3.898120 4.497528 + 39 C 6.867440 7.995356 7.987594 9.279003 9.235307 + 40 H 7.490972 8.691073 8.746073 9.959741 10.025449 + 41 H 7.366025 8.354717 8.165606 9.686268 9.329749 + 42 H 7.100083 8.253189 8.326037 9.475615 9.569293 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862997 0.000000 + 23 H 4.285411 2.149954 0.000000 + 24 C 3.393119 1.390513 3.393902 0.000000 + 25 H 2.463171 3.389651 4.945855 2.152122 0.000000 + 26 H 4.947850 1.084916 2.470858 2.150676 4.290196 + 27 H 4.288033 2.152066 4.291262 1.084704 2.482368 + 28 C 3.597716 6.569042 5.819120 6.620713 5.995859 + 29 C 3.607174 6.424063 5.537612 6.563118 6.064298 + 30 C 4.816479 7.670532 6.699633 7.812619 7.235423 + 31 C 5.765300 8.834878 7.878806 8.919173 8.183643 + 32 C 5.789236 8.962477 8.095549 8.986556 8.162384 + 33 C 4.805993 7.901756 7.142941 7.904465 7.125294 + 34 H 3.041049 5.813100 5.206462 5.843916 5.299437 + 35 H 5.255442 7.861261 6.835999 8.057016 7.581077 + 36 H 6.733809 9.787040 8.784300 9.880990 9.125494 + 37 H 5.213130 8.237372 7.578068 8.190072 7.364915 + 38 S 2.897919 5.031628 4.169368 5.281913 5.132133 + 39 C 7.137211 10.375185 9.520115 10.360495 9.435297 + 40 H 7.905483 11.102463 10.143205 11.137042 10.250120 + 41 H 7.235265 10.688594 10.034520 10.533387 9.404368 + 42 H 7.542240 10.587894 9.660833 10.634540 9.813828 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482244 0.000000 + 28 C 7.549425 7.627835 0.000000 + 29 C 7.384202 7.598428 1.393879 0.000000 + 30 C 8.610587 8.835058 2.405500 1.393428 0.000000 + 31 C 9.795275 9.929675 2.773868 2.412152 1.389877 + 32 C 9.940510 9.977585 2.429647 2.813253 2.426550 + 33 C 8.879920 8.882203 1.388397 2.408808 2.769241 + 34 H 6.786987 6.831941 1.084576 2.154099 3.392030 + 35 H 8.755974 9.067971 3.392059 2.153608 1.084722 + 36 H 10.734891 10.886616 3.859539 3.389889 2.139957 + 37 H 9.201784 9.123605 2.138220 3.387241 3.855199 + 38 S 5.947845 6.323243 2.797305 1.780673 2.721290 + 39 C 11.354355 11.328475 3.806959 4.317884 3.810634 + 40 H 12.068950 12.124027 4.577611 4.826489 4.029699 + 41 H 11.704467 11.448566 4.218508 4.816896 4.382756 + 42 H 11.531756 11.605863 4.097618 4.817093 4.502474 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394645 0.000000 + 33 C 2.391202 1.396883 0.000000 + 34 H 3.858399 3.406924 2.145400 0.000000 + 35 H 2.144888 3.402916 3.853669 4.294155 0.000000 + 36 H 1.085758 2.149485 3.380079 4.944088 2.455096 + 37 H 3.379138 2.150335 1.086035 2.455707 4.939573 + 38 S 4.027857 4.592034 4.076772 2.964860 2.836190 + 39 C 2.528904 1.504656 2.522576 4.667459 4.672723 + 40 H 2.647599 2.156132 3.418290 5.525878 4.701834 + 41 H 3.159704 2.153055 2.935466 4.996893 5.246345 + 42 H 3.327364 2.154815 2.752723 4.809792 5.415105 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283453 0.000000 + 38 S 4.860375 4.935100 0.000000 + 39 C 2.736273 2.722598 6.096534 0.000000 + 40 H 2.409356 3.763369 6.565254 1.092173 0.000000 + 41 H 3.349171 2.955432 6.561195 1.095188 1.767806 + 42 H 3.619629 2.614075 6.581396 1.093266 1.771501 + 41 42 + 41 H 0.000000 + 42 H 1.763106 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.865148 -1.084563 3.061046 + 2 6 0 -3.181280 -0.677190 2.871531 + 3 6 0 -3.697159 -0.573298 1.586085 + 4 6 0 -2.921186 -0.868283 0.464281 + 5 6 0 -1.596083 -1.235653 0.684985 + 6 6 0 -1.062660 -1.364385 1.961031 + 7 1 0 -1.456609 -1.182050 4.060909 + 8 1 0 -3.808406 -0.449576 3.726779 + 9 1 0 -4.724097 -0.266424 1.423485 + 10 1 0 -0.033266 -1.669691 2.102216 + 11 53 0 -0.265264 -1.617139 -0.958815 + 12 6 0 -3.558596 -0.831962 -0.929536 + 13 8 0 -2.953603 -1.499123 -1.805499 + 14 8 0 -4.609942 -0.181678 -1.054093 + 15 6 0 1.786042 -1.101075 -0.682468 + 16 6 0 2.264104 -0.171589 0.157514 + 17 6 0 3.747449 0.043661 0.105429 + 18 6 0 4.289428 1.327451 -0.021844 + 19 6 0 4.619811 -1.047586 0.154208 + 20 6 0 5.662935 1.510804 -0.121075 + 21 1 0 3.628726 2.187276 -0.052795 + 22 6 0 5.995775 -0.863461 0.060479 + 23 1 0 4.212707 -2.045556 0.274073 + 24 6 0 6.522547 0.415744 -0.079783 + 25 1 0 6.063711 2.512883 -0.231794 + 26 1 0 6.656535 -1.722811 0.104715 + 27 1 0 7.595180 0.560936 -0.150202 + 28 6 0 0.125271 1.945244 -0.834322 + 29 6 0 0.107909 1.662548 0.530478 + 30 6 0 -0.993864 2.045810 1.292613 + 31 6 0 -2.065513 2.696231 0.692383 + 32 6 0 -2.073990 2.965712 -0.675953 + 33 6 0 -0.960680 2.577326 -1.424938 + 34 1 0 0.975984 1.654387 -1.440947 + 35 1 0 -1.029326 1.818561 2.352671 + 36 1 0 -2.920315 2.977555 1.299870 + 37 1 0 -0.940646 2.772400 -2.493122 + 38 16 0 1.469206 0.892205 1.381499 + 39 6 0 -3.236799 3.660749 -1.330771 + 40 1 0 -4.110872 3.672830 -0.676026 + 41 1 0 -2.984326 4.698654 -1.572527 + 42 1 0 -3.514773 3.166720 -2.265596 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2633721 0.1130685 0.1013777 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3362.5068535095 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3362.4698014229 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3362.4643839048 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.17D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.94D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999992 0.003643 -0.000844 -0.001283 Ang= 0.45 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37807500. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1773. + Iteration 1 A*A^-1 deviation from orthogonality is 5.79D-15 for 2386 1773. + Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1773. + Iteration 1 A^-1*A deviation from orthogonality is 1.16D-14 for 2859 2536. + Error on total polarization charges = 0.06432 + SCF Done: E(RwB97XD) = -8316.25186021 A.U. after 14 cycles + NFock= 14 Conv=0.98D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000019054 0.000062690 0.000050161 + 2 6 0.000066682 -0.000010195 0.000044403 + 3 6 -0.000026585 -0.000123442 -0.000132868 + 4 6 0.000012887 0.000014006 0.000088513 + 5 6 0.000164056 0.000247062 -0.000012718 + 6 6 -0.000186593 -0.000048669 -0.000009662 + 7 1 -0.000003359 -0.000002407 0.000012610 + 8 1 -0.000004277 0.000008311 -0.000001956 + 9 1 -0.000010637 -0.000008895 -0.000000794 + 10 1 -0.000081249 -0.000015665 -0.000070958 + 11 53 0.000088966 -0.000050811 0.000239516 + 12 6 0.000042054 -0.000038092 -0.000042584 + 13 8 -0.000016831 -0.000023415 0.000075919 + 14 8 -0.000203674 -0.000053975 -0.000054807 + 15 6 -0.000053060 -0.000254687 -0.000035764 + 16 6 0.000203316 0.000191516 -0.000090033 + 17 6 -0.000045367 0.000035237 -0.000029191 + 18 6 0.000005628 -0.000014211 -0.000025772 + 19 6 0.000008563 0.000022128 0.000028839 + 20 6 -0.000011454 -0.000005756 -0.000001778 + 21 1 0.000001535 0.000030655 0.000002354 + 22 6 -0.000004014 -0.000021206 0.000032593 + 23 1 -0.000047700 0.000016788 -0.000026750 + 24 6 0.000026674 0.000047812 -0.000016087 + 25 1 0.000011139 0.000005793 0.000002483 + 26 1 0.000009785 -0.000001548 0.000005458 + 27 1 0.000002345 0.000009857 -0.000002335 + 28 6 -0.000070303 0.000016923 -0.000051762 + 29 6 0.000232929 0.000251385 -0.000054169 + 30 6 -0.000010780 -0.000076380 -0.000088183 + 31 6 0.000005100 0.000182272 -0.000082103 + 32 6 0.000125300 -0.000085570 0.000098664 + 33 6 -0.000057855 -0.000022991 0.000036587 + 34 1 -0.000052512 0.000003696 -0.000011427 + 35 1 -0.000074383 -0.000091155 0.000062464 + 36 1 -0.000006309 -0.000005776 -0.000016073 + 37 1 -0.000017109 0.000003804 -0.000007247 + 38 16 -0.000086339 -0.000261283 0.000086118 + 39 6 0.000078669 0.000120054 0.000007732 + 40 1 -0.000013532 -0.000026983 -0.000020752 + 41 1 0.000006590 -0.000012303 0.000025111 + 42 1 -0.000027349 -0.000014574 -0.000013753 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000261283 RMS 0.000081615 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001170374 RMS 0.000157089 + Search for a local minimum. + Step number 74 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 51 53 54 + 56 57 58 60 61 + 63 65 67 66 68 + 64 69 70 71 72 + 73 74 + DE= -1.61D-05 DEPred=-6.00D-06 R= 2.69D+00 + TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 1.4142D-01 1.1048D-01 + Trust test= 2.69D+00 RLast= 3.68D-02 DXMaxT set to 1.10D-01 + ITU= 1 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 + ITU= 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 + ITU= 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 + ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00008 0.00248 0.00448 0.00740 0.01335 + Eigenvalues --- 0.01430 0.01479 0.01667 0.01726 0.01751 + Eigenvalues --- 0.01771 0.01848 0.01866 0.01913 0.02069 + Eigenvalues --- 0.02112 0.02172 0.02332 0.02374 0.02385 + Eigenvalues --- 0.02474 0.02546 0.02553 0.02653 0.02676 + Eigenvalues --- 0.02694 0.02731 0.02841 0.02899 0.02915 + Eigenvalues --- 0.02952 0.03003 0.03560 0.04577 0.05672 + Eigenvalues --- 0.05826 0.07148 0.09367 0.10554 0.10692 + Eigenvalues --- 0.10818 0.11106 0.11176 0.11330 0.11457 + Eigenvalues --- 0.11570 0.11939 0.12103 0.12185 0.12229 + Eigenvalues --- 0.12277 0.12330 0.12478 0.12567 0.13800 + Eigenvalues --- 0.14021 0.15475 0.16848 0.17349 0.17842 + Eigenvalues --- 0.18468 0.18663 0.18846 0.19187 0.19302 + Eigenvalues --- 0.19388 0.19497 0.19613 0.19755 0.20083 + Eigenvalues --- 0.20503 0.21502 0.22458 0.23406 0.24974 + Eigenvalues --- 0.26034 0.27776 0.28246 0.30578 0.31715 + Eigenvalues --- 0.32065 0.32710 0.33487 0.34081 0.34709 + Eigenvalues --- 0.35479 0.35844 0.36026 0.36103 0.36117 + Eigenvalues --- 0.36163 0.36206 0.36258 0.36298 0.36373 + Eigenvalues --- 0.36438 0.36520 0.36904 0.37521 0.39727 + Eigenvalues --- 0.40625 0.42175 0.42331 0.42606 0.42687 + Eigenvalues --- 0.43728 0.47287 0.47522 0.47761 0.47782 + Eigenvalues --- 0.48012 0.48487 0.51371 0.51712 0.51893 + Eigenvalues --- 0.55068 0.58859 0.71022 0.82409 2.12166 + Eigenvalue 1 is 7.79D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42253 -0.42057 -0.40697 -0.40142 -0.39947 + D93 D76 D77 D31 D89 + 1 -0.38587 0.03863 0.03219 0.03176 -0.02763 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 + RFO step: Lambda=-3.39015602D-05. + DidBck=T Rises=F RFO-DIIS coefs: -1.35523 0.32703 0.27814 -0.09170 0.96752 + RFO-DIIS coefs: 0.87423 + Iteration 1 RMS(Cart)= 0.05150819 RMS(Int)= 0.00045808 + Iteration 2 RMS(Cart)= 0.00092177 RMS(Int)= 0.00000432 + Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000432 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62806 -0.00007 -0.00014 -0.00011 -0.00025 2.62781 + R2 2.62687 -0.00002 0.00011 0.00001 0.00013 2.62700 + R3 2.04940 0.00001 -0.00002 0.00001 -0.00001 2.04940 + R4 2.62481 0.00002 0.00013 0.00010 0.00023 2.62504 + R5 2.04976 -0.00001 -0.00000 -0.00001 -0.00001 2.04975 + R6 2.63723 -0.00003 -0.00020 0.00000 -0.00020 2.63703 + R7 2.04860 0.00001 -0.00001 0.00004 0.00003 2.04863 + R8 2.63179 0.00016 0.00009 0.00026 0.00035 2.63214 + R9 2.89710 0.00007 0.00033 0.00020 0.00053 2.89763 + R10 2.62489 -0.00011 -0.00007 -0.00011 -0.00018 2.62471 + R11 4.06124 0.00004 -0.00053 0.00003 -0.00051 4.06073 + R12 2.04649 -0.00007 0.00012 -0.00022 -0.00010 2.04639 + R13 4.03117 0.00013 0.00366 0.00053 0.00418 4.03535 + R14 2.37417 -0.00007 -0.00010 0.00005 -0.00006 2.37411 + R15 2.34791 0.00015 0.00000 0.00024 0.00024 2.34816 + R16 2.53397 0.00010 0.00053 -0.00025 0.00028 2.53424 + R17 2.83419 -0.00001 -0.00031 -0.00016 -0.00047 2.83371 + R18 3.41286 0.00000 0.00113 0.00030 0.00143 3.41429 + R19 2.64430 0.00003 0.00005 0.00007 0.00011 2.64442 + R20 2.64171 -0.00005 0.00001 -0.00013 -0.00012 2.64159 + R21 2.62528 0.00000 -0.00001 -0.00003 -0.00004 2.62524 + R22 2.04997 0.00002 -0.00002 0.00007 0.00005 2.05002 + R23 2.62935 0.00004 0.00005 0.00007 0.00012 2.62946 + R24 2.04932 0.00001 -0.00000 0.00005 0.00004 2.04937 + R25 2.63194 -0.00002 -0.00001 0.00003 0.00003 2.63197 + R26 2.05019 0.00001 0.00003 0.00001 0.00004 2.05023 + R27 2.62769 0.00004 0.00001 0.00002 0.00003 2.62772 + R28 2.05019 0.00000 0.00001 0.00000 0.00002 2.05021 + R29 2.04979 0.00001 0.00000 -0.00000 0.00000 2.04980 + R30 2.63405 0.00007 0.00080 -0.00015 0.00065 2.63470 + R31 2.62369 -0.00004 -0.00084 0.00021 -0.00063 2.62306 + R32 2.04955 -0.00003 0.00012 -0.00008 0.00004 2.04959 + R33 2.63320 0.00006 -0.00079 0.00022 -0.00056 2.63263 + R34 3.36498 0.00003 0.00107 0.00005 0.00112 3.36610 + R35 2.62649 0.00002 0.00082 -0.00027 0.00054 2.62703 + R36 2.04983 0.00010 0.00010 0.00015 0.00025 2.05008 + R37 2.63550 -0.00016 -0.00093 -0.00001 -0.00094 2.63456 + R38 2.05179 -0.00000 -0.00003 0.00005 0.00002 2.05180 + R39 2.63973 -0.00012 0.00089 -0.00038 0.00051 2.64024 + R40 2.84339 -0.00001 -0.00016 0.00013 -0.00003 2.84336 + R41 2.05231 0.00001 -0.00001 0.00002 0.00001 2.05232 + R42 2.06391 0.00001 -0.00021 0.00032 0.00010 2.06401 + R43 2.06961 -0.00000 0.00033 -0.00050 -0.00017 2.06944 + R44 2.06597 0.00002 -0.00003 0.00017 0.00014 2.06611 + A1 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D91 1.84108 -0.00003 0.01657 0.00143 0.01800 1.85908 + D92 -2.36074 0.00000 0.01461 0.00325 0.01786 -2.34289 + D93 2.89602 -0.00001 0.02097 -0.00401 0.01696 2.91298 + D94 -1.29295 -0.00002 0.01991 -0.00294 0.01697 -1.27598 + D95 0.78841 0.00001 0.01795 -0.00112 0.01683 0.80524 + Item Value Threshold Converged? + Maximum Force 0.001170 0.000450 NO + RMS Force 0.000157 0.000300 YES + Maximum Displacement 0.174281 0.001800 NO + RMS Displacement 0.051872 0.001200 NO + Predicted change in Energy=-1.246572D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.402767 -2.930108 2.206114 + 2 6 0 -2.755974 -2.628724 2.314273 + 3 6 0 -3.405211 -1.970810 1.277319 + 4 6 0 -2.728244 -1.595001 0.116379 + 5 6 0 -1.365523 -1.876416 0.054131 + 6 6 0 -0.698976 -2.551326 1.068701 + 7 1 0 -0.889416 -3.456156 3.003531 + 8 1 0 -3.307665 -2.915667 3.202996 + 9 1 0 -4.462056 -1.738452 1.343180 + 10 1 0 0.357098 -2.774773 0.982324 + 11 53 0 -0.185426 -1.268965 -1.635812 + 12 6 0 -3.503925 -0.952430 -1.039741 + 13 8 0 -2.942868 -1.031845 -2.161019 + 14 8 0 -4.607100 -0.447601 -0.771069 + 15 6 0 1.853221 -0.757201 -1.258970 + 16 6 0 2.348459 -0.297694 -0.100504 + 17 6 0 3.803120 0.065996 -0.117780 + 18 6 0 4.245865 1.304670 0.359598 + 19 6 0 4.745635 -0.822284 -0.643764 + 20 6 0 5.589067 1.652479 0.290539 + 21 1 0 3.530642 2.004186 0.779089 + 22 6 0 6.091919 -0.476411 -0.707270 + 23 1 0 4.417217 -1.793252 -0.997961 + 24 6 0 6.518557 0.762899 -0.242877 + 25 1 0 5.911392 2.622468 0.654282 + 26 1 0 6.808690 -1.181559 -1.114785 + 27 1 0 7.568074 1.032952 -0.289481 + 28 6 0 0.050991 1.866651 0.167622 + 29 6 0 0.134506 0.935568 1.202016 + 30 6 0 -0.945482 0.779477 2.068084 + 31 6 0 -2.093718 1.544177 1.896781 + 32 6 0 -2.201306 2.463791 0.854484 + 33 6 0 -1.109518 2.608303 -0.005259 + 34 1 0 0.882423 1.998407 -0.516270 + 35 1 0 -0.904199 0.044846 2.865281 + 36 1 0 -2.929590 1.401729 2.574955 + 37 1 0 -1.166592 3.315589 -0.827436 + 38 16 0 1.598168 -0.028239 1.520872 + 39 6 0 -3.447317 3.284497 0.659951 + 40 1 0 -4.274939 2.895775 1.257360 + 41 1 0 -3.278202 4.324824 0.957208 + 42 1 0 -3.754673 3.291185 -0.389277 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390575 0.000000 + 3 C 2.406803 1.389113 0.000000 + 4 C 2.811831 2.429010 1.395456 0.000000 + 5 C 2.396390 2.758181 2.380216 1.392867 0.000000 + 6 C 1.390146 2.405968 2.775650 2.437090 1.388935 + 7 H 1.084494 2.154937 3.393418 3.896258 3.379529 + 8 H 2.150028 1.084679 2.147209 3.406918 3.842826 + 9 H 3.394695 2.155533 1.084089 2.128784 3.356963 + 10 H 2.149167 3.389194 3.858543 3.414829 2.153140 + 11 I 4.359095 4.905082 4.398401 3.105221 2.148844 + 12 C 4.343001 3.823454 2.532905 1.533360 2.573533 + 13 O 5.004715 4.755333 3.594104 2.355791 2.847491 + 14 O 5.029335 4.207529 2.821452 2.373645 3.637346 + 15 C 5.227791 6.124977 5.962946 4.856266 3.652012 + 16 C 5.130476 6.109016 6.148368 5.244327 4.038557 + 17 C 6.440371 7.496540 7.619378 6.743327 5.524255 + 18 C 7.297261 8.265476 8.373169 7.556815 6.457577 + 19 C 7.097012 8.263616 8.452572 7.552072 6.240554 + 20 C 8.576437 9.594993 9.746743 8.930516 7.802263 + 21 H 7.121951 7.958780 8.009674 7.250310 6.289441 + 22 C 8.407066 9.594132 9.816685 8.928882 7.625824 + 23 H 6.740234 7.945035 8.148547 7.234548 5.878257 + 24 C 9.076521 10.200934 10.405063 9.549455 8.319430 + 25 H 9.313228 10.269071 10.406031 9.629107 8.576342 + 26 H 9.028500 10.263309 10.519927 9.624958 8.286553 + 27 H 10.119774 11.259368 11.484356 10.634145 9.401683 + 28 C 5.410893 5.718003 5.282316 4.439573 4.003741 + 29 C 4.279588 4.721882 4.580644 3.972119 3.387475 + 30 C 3.740212 3.867082 3.773547 3.553244 3.359496 + 31 C 4.537877 4.245702 3.802483 3.664273 3.952985 + 32 C 5.617715 5.326570 4.614527 4.158877 4.491826 + 33 C 5.970776 5.959656 5.280482 4.505867 4.492413 + 34 H 6.076490 6.531481 6.111910 5.133200 4.515847 + 35 H 3.087625 3.298584 3.583233 3.684115 3.436079 + 36 H 4.607824 4.042604 3.644734 3.881433 4.421210 + 37 H 6.947441 6.908786 6.114524 5.238648 5.270071 + 38 S 4.230368 5.133280 5.372774 4.810945 3.788213 + 39 C 6.722509 6.179072 5.291613 4.962060 5.597849 + 40 H 6.564329 5.826183 4.943730 4.884790 5.717191 + 41 H 7.596780 7.103956 6.305046 6.004480 6.552044 + 42 H 7.139469 6.584217 5.530665 5.018373 5.710408 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144423 0.000000 + 8 H 3.390165 2.485929 0.000000 + 9 H 3.859647 4.297793 2.485432 0.000000 + 10 H 1.082904 2.470498 4.287392 4.942512 0.000000 + 11 I 3.036869 5.177153 5.989497 5.233008 3.068619 + 12 C 3.856130 5.427002 4.679064 2.685918 4.724106 + 13 O 4.216037 6.063540 5.696887 3.884152 4.879362 + 14 O 4.804565 6.092633 4.855211 2.481407 5.756160 + 15 C 3.892383 5.742415 7.155618 6.900491 3.366360 + 16 C 3.966453 5.485868 7.053980 7.109369 3.357670 + 17 C 5.341065 6.645903 8.395304 8.585078 4.599485 + 18 C 6.310545 7.485116 9.107798 9.276633 5.670286 + 19 C 5.963716 7.210676 9.167086 9.464085 5.071058 + 20 C 7.603748 8.684999 10.416439 10.659810 6.888586 + 21 H 6.223040 7.368880 8.765998 8.843572 5.740307 + 22 C 7.319535 8.449140 10.468636 10.825132 6.405104 + 23 H 5.569668 6.851098 8.864630 9.182889 4.622713 + 24 C 8.049665 9.122371 11.043574 11.373047 7.209703 + 25 H 8.404573 9.419110 11.052507 11.273892 7.751645 + 26 H 7.937816 9.021926 11.135125 11.549088 6.968445 + 27 H 9.112399 10.125471 12.085971 12.452722 8.253146 + 28 C 4.570877 6.104016 6.585183 5.894599 4.722314 + 29 C 3.587603 4.856038 5.539357 5.319652 3.723499 + 30 C 3.486227 4.338063 4.530125 4.385402 3.938055 + 31 C 4.405016 5.261042 4.803132 4.085481 5.049362 + 32 C 5.239684 6.433135 5.973116 4.796734 5.831323 + 33 C 5.286181 6.773398 6.755664 5.652617 5.666021 + 34 H 5.070801 6.729091 7.452376 6.781233 5.030407 + 35 H 3.163847 3.503762 3.828230 4.260903 3.617547 + 36 H 4.782372 5.286305 4.379188 3.704923 5.548149 + 37 H 6.183420 7.785220 7.723802 6.412096 6.533710 + 38 S 3.441990 4.487423 5.935822 6.299422 3.061656 + 39 C 6.463536 7.581004 6.702882 5.169770 7.161861 + 40 H 6.518743 7.406611 6.204351 4.638797 7.327109 + 41 H 7.344813 8.392698 7.580841 6.189815 7.976234 + 42 H 6.752623 8.077589 7.185350 5.366475 7.455454 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.386433 0.000000 + 13 O 2.817011 1.256327 0.000000 + 14 O 4.579696 1.242590 2.245656 0.000000 + 15 C 2.135415 5.365184 4.887903 6.486112 0.000000 + 16 C 3.117870 5.963325 5.725630 6.989416 1.341064 + 17 C 4.471582 7.435060 7.133613 8.451175 2.404594 + 18 C 5.499237 8.192185 7.968105 9.095265 3.549059 + 19 C 5.049659 8.260084 7.839583 9.361103 2.957833 + 20 C 6.752069 9.551843 9.274138 10.464185 4.707874 + 21 H 5.509485 7.844415 7.730980 8.639276 3.820037 + 22 C 6.394951 9.613395 9.167839 10.699248 4.283664 + 23 H 4.676116 7.965754 7.490214 9.126914 2.777697 + 24 C 7.142278 10.199387 9.819315 11.203773 5.010839 + 25 H 7.586763 10.212630 9.983879 11.049689 5.617068 + 26 H 7.014041 10.315434 9.808665 11.444523 4.975695 + 27 H 8.199280 11.273588 10.874095 12.274315 6.066638 + 28 C 3.624963 4.694930 4.773577 5.285330 3.488237 + 29 C 3.607713 4.672065 4.964972 5.318745 3.446144 + 30 C 4.300308 4.382203 5.015551 4.793115 4.611226 + 31 C 4.902506 4.104252 4.880849 4.171533 5.552787 + 32 C 4.919229 4.117701 4.675750 4.111747 5.592912 + 33 C 4.306491 4.413860 4.610765 4.707238 4.655775 + 34 H 3.615162 5.312392 5.149803 6.015208 3.014536 + 35 H 4.743688 4.796074 5.529840 5.213158 5.025544 + 36 H 5.691537 4.351775 5.324650 4.174917 6.498865 + 37 H 4.757551 4.870747 4.881985 5.099202 5.088528 + 38 S 3.832136 5.782925 5.931657 6.628288 2.885128 + 39 C 6.053468 4.565491 5.181037 4.161907 6.936375 + 40 H 6.514570 4.547506 5.374563 3.924668 7.565084 + 41 H 6.897789 5.646961 6.207229 5.246804 7.554464 + 42 H 5.923541 4.300494 4.742013 3.853689 6.970959 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499536 0.000000 + 18 C 2.525750 1.399366 0.000000 + 19 C 2.513320 1.397868 2.404254 0.000000 + 20 C 3.802319 2.423481 1.389219 2.776463 0.000000 + 21 H 2.733111 2.152951 1.084823 3.389639 2.144643 + 22 C 3.796524 2.424934 2.778196 1.391453 2.404299 + 23 H 2.705898 2.146774 3.386658 1.084479 3.860897 + 24 C 4.305212 2.806229 2.412803 2.411797 1.392780 + 25 H 4.668141 3.402417 2.144157 3.861376 1.084934 + 26 H 4.658717 3.403508 3.863057 2.146424 3.390308 + 27 H 5.389871 3.890934 3.395910 3.396112 2.153301 + 28 C 3.167751 4.171605 4.236703 5.470686 5.543579 + 29 C 2.849401 3.994590 4.212978 5.268725 5.576467 + 30 C 4.088168 5.276009 5.490432 6.504504 6.828040 + 31 C 5.207166 6.404387 6.527681 7.670154 7.849645 + 32 C 5.407233 6.538184 6.569208 7.829625 7.852781 + 33 C 4.517909 5.532631 5.523832 6.816117 6.772898 + 34 H 2.755759 3.524695 3.544173 4.785077 4.787808 + 35 H 4.415087 5.572966 5.864193 6.707156 7.167725 + 36 H 6.156616 7.373221 7.510286 8.614840 8.823205 + 37 H 5.093116 5.980092 5.894704 7.218737 7.046611 + 38 S 1.806766 2.748795 3.183631 3.901629 4.501756 + 39 C 6.855758 7.970725 7.949528 9.256878 9.190005 + 40 H 7.477395 8.669123 8.714453 9.940271 9.988951 + 41 H 7.358379 8.332967 8.129579 9.666323 9.285167 + 42 H 7.086019 8.221666 8.277419 9.446726 9.510677 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863000 0.000000 + 23 H 4.285378 2.150162 0.000000 + 24 C 3.393059 1.390529 3.394067 0.000000 + 25 H 2.462889 3.389611 4.945811 2.152101 0.000000 + 26 H 4.947862 1.084925 2.471226 2.150656 4.290147 + 27 H 4.287890 2.152152 4.291535 1.084705 2.482306 + 28 C 3.535644 6.538210 5.815274 6.573902 5.928946 + 29 C 3.585324 6.413255 5.534255 6.547797 6.043017 + 30 C 4.816337 7.668432 6.691645 7.813622 7.239625 + 31 C 5.752762 8.824314 7.868307 8.908413 8.172411 + 32 C 5.750839 8.936523 8.084480 8.951718 8.116719 + 33 C 4.744602 7.865684 7.134701 7.851721 7.051835 + 34 H 2.948059 5.770620 5.206100 5.776438 5.200979 + 35 H 5.278164 7.872769 6.827937 8.079205 7.614784 + 36 H 6.732212 9.782026 8.772070 9.880069 9.129193 + 37 H 5.134657 8.190219 7.570222 8.119080 7.264556 + 38 S 2.900939 5.035799 4.172150 5.286486 5.136256 + 39 C 7.095442 10.344600 9.507004 10.319506 9.382098 + 40 H 7.870880 11.077146 10.130500 11.104027 10.207827 + 41 H 7.195654 10.659339 10.023623 10.493045 9.350851 + 42 H 7.489810 10.547572 9.643744 10.580780 9.745204 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482307 0.000000 + 28 C 7.523473 7.576974 0.000000 + 29 C 7.375265 7.582347 1.394224 0.000000 + 30 C 8.608339 8.837590 2.405548 1.393130 0.000000 + 31 C 9.785297 9.919240 2.773762 2.412071 1.390164 + 32 C 9.916987 9.939655 2.429238 2.812874 2.426280 + 33 C 8.848284 8.824008 1.388063 2.408973 2.769524 + 34 H 6.752114 6.758807 1.084596 2.154417 3.392036 + 35 H 8.765481 9.094409 3.392451 2.153774 1.084855 + 36 H 10.729476 10.887697 3.859439 3.389830 2.140281 + 37 H 9.160351 9.044016 2.138240 3.387629 3.855487 + 38 S 5.952006 6.327976 2.795648 1.781264 2.724335 + 39 C 11.326122 11.283161 3.806683 4.317495 3.810137 + 40 H 12.045686 12.088001 4.578241 4.825834 4.027564 + 41 H 11.677277 11.403173 4.213026 4.815969 4.386925 + 42 H 11.494192 11.546175 4.101525 4.817349 4.498761 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394148 0.000000 + 33 C 2.391395 1.397155 0.000000 + 34 H 3.858310 3.406601 2.144979 0.000000 + 35 H 2.144980 3.402512 3.854019 4.294567 0.000000 + 36 H 1.085768 2.149045 3.380234 4.944000 2.455123 + 37 H 3.379174 2.150592 1.086041 2.455658 4.939915 + 38 S 4.030363 4.592417 4.075782 2.961340 2.841587 + 39 C 2.527982 1.504641 2.522904 4.667352 4.671860 + 40 H 2.644504 2.156124 3.420049 5.527152 4.698413 + 41 H 3.165091 2.152603 2.928476 4.989404 5.253079 + 42 H 3.322178 2.155103 2.758739 4.815606 5.408887 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283372 0.000000 + 38 S 4.863794 4.933521 0.000000 + 39 C 2.734977 2.723048 6.096912 0.000000 + 40 H 2.403787 3.766223 6.566025 1.092228 0.000000 + 41 H 3.359036 2.943196 6.560934 1.095099 1.767982 + 42 H 3.610744 2.625022 6.581805 1.093339 1.771564 + 41 42 + 41 H 0.000000 + 42 H 1.763081 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.860282 -1.298260 3.010247 + 2 6 0 -3.177920 -0.880541 2.858455 + 3 6 0 -3.701945 -0.686224 1.586734 + 4 6 0 -2.932334 -0.897087 0.441949 + 5 6 0 -1.605425 -1.277806 0.627536 + 6 6 0 -1.064885 -1.498316 1.887827 + 7 1 0 -1.445434 -1.466828 3.997979 + 8 1 0 -3.800226 -0.715977 3.731486 + 9 1 0 -4.730404 -0.370707 1.452686 + 10 1 0 -0.035234 -1.814577 1.999538 + 11 53 0 -0.285433 -1.544788 -1.046942 + 12 6 0 -3.577638 -0.758453 -0.942087 + 13 8 0 -2.973058 -1.353346 -1.868878 + 14 8 0 -4.633494 -0.107145 -1.012781 + 15 6 0 1.774519 -1.072967 -0.740387 + 16 6 0 2.257228 -0.198127 0.154096 + 17 6 0 3.741152 0.014206 0.115467 + 18 6 0 4.287612 1.301329 0.061426 + 19 6 0 4.609844 -1.080887 0.102019 + 20 6 0 5.661735 1.485351 -0.027193 + 21 1 0 3.630078 2.163984 0.079207 + 22 6 0 5.986548 -0.896449 0.019503 + 23 1 0 4.199006 -2.082612 0.164096 + 24 6 0 6.517722 0.386857 -0.047964 + 25 1 0 6.065944 2.490748 -0.080798 + 26 1 0 6.644431 -1.759138 0.015041 + 27 1 0 7.590854 0.532266 -0.109852 + 28 6 0 0.189988 2.034585 -0.726904 + 29 6 0 0.123499 1.635164 0.607226 + 30 6 0 -1.008605 1.946789 1.356921 + 31 6 0 -2.059993 2.646165 0.775532 + 32 6 0 -2.018228 3.033647 -0.563036 + 33 6 0 -0.875938 2.713450 -1.301066 + 34 1 0 1.063614 1.797737 -1.324423 + 35 1 0 -1.084567 1.625319 2.390263 + 36 1 0 -2.938870 2.871261 1.372021 + 37 1 0 -0.817298 3.000742 -2.346776 + 38 16 0 1.459870 0.796724 1.434288 + 39 6 0 -3.159674 3.780665 -1.197869 + 40 1 0 -4.052279 3.748819 -0.569217 + 41 1 0 -2.896921 4.832104 -1.354967 + 42 1 0 -3.412111 3.358411 -2.174274 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2619145 0.1130174 0.1015428 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.8886009075 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.8516855993 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.8462898509 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.15D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.78D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999606 -0.027866 0.000524 0.003207 Ang= -3.22 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38277552. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.32D-14 for 133. + Iteration 1 A*A^-1 deviation from orthogonality is 5.42D-15 for 2479 126. + Iteration 1 A^-1*A deviation from unit magnitude is 1.32D-14 for 133. + Iteration 1 A^-1*A deviation from orthogonality is 4.53D-15 for 3063 2353. + Error on total polarization charges = 0.06440 + SCF Done: E(RwB97XD) = -8316.25179827 A.U. after 16 cycles + NFock= 16 Conv=0.41D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.39 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000148 -0.000036943 -0.000003802 + 2 6 0.000017379 0.000042932 0.000005889 + 3 6 0.000011126 0.000062665 -0.000018300 + 4 6 -0.000026612 -0.000010482 -0.000043802 + 5 6 -0.000128542 -0.000052762 0.000113366 + 6 6 0.000127414 0.000113141 -0.000067843 + 7 1 0.000009033 0.000010221 -0.000001761 + 8 1 -0.000004783 0.000003338 -0.000001140 + 9 1 -0.000002725 0.000000272 0.000009678 + 10 1 -0.000013183 -0.000027849 0.000094355 + 11 53 0.000045057 0.000163267 0.000076484 + 12 6 -0.000073842 -0.000109400 -0.000054370 + 13 8 0.000003503 0.000070375 0.000071010 + 14 8 0.000319282 0.000140526 0.000059781 + 15 6 0.000014866 -0.000090129 0.000126684 + 16 6 0.000093800 0.000187773 0.000010451 + 17 6 0.000008213 -0.000005613 -0.000048330 + 18 6 -0.000027473 -0.000044198 0.000020317 + 19 6 -0.000002463 0.000008211 -0.000024220 + 20 6 -0.000006391 0.000013653 0.000005499 + 21 1 -0.000004399 0.000011186 -0.000012414 + 22 6 -0.000005668 0.000036796 -0.000024481 + 23 1 0.000017603 -0.000007943 0.000011497 + 24 6 0.000004282 -0.000039810 0.000015241 + 25 1 -0.000007108 -0.000001322 -0.000010930 + 26 1 -0.000005240 -0.000011987 0.000015708 + 27 1 -0.000001239 -0.000000413 -0.000001288 + 28 6 -0.000138061 0.000063672 -0.000064892 + 29 6 -0.000022841 -0.000034965 -0.000108231 + 30 6 0.000137298 0.000095661 0.000117406 + 31 6 -0.000050792 -0.000087154 -0.000046537 + 32 6 -0.000311083 -0.000169636 0.000073246 + 33 6 0.000059178 0.000035534 0.000009242 + 34 1 0.000006945 -0.000073722 -0.000057644 + 35 1 0.000007768 -0.000051830 -0.000010029 + 36 1 0.000010859 -0.000000934 -0.000029730 + 37 1 -0.000001336 -0.000014574 -0.000022972 + 38 16 -0.000131895 -0.000232898 -0.000075557 + 39 6 0.000076884 0.000070480 -0.000025231 + 40 1 0.000031811 -0.000003162 -0.000045588 + 41 1 -0.000023754 0.000042204 -0.000000103 + 42 1 -0.000013014 -0.000064182 -0.000036658 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000319282 RMS 0.000074594 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002454859 RMS 0.000301400 + Search for a local minimum. + Step number 75 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 19 45 51 + 52 53 54 55 56 + 57 58 59 60 61 + 63 65 67 66 68 + 64 69 70 71 72 + 73 74 75 + DE= 6.19D-05 DEPred=-1.25D-05 R=-4.97D+00 + Trust test=-4.97D+00 RLast= 7.99D-02 DXMaxT set to 5.52D-02 + ITU= -1 1 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 + ITU= 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 + ITU= -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 + ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00004 0.00273 0.00341 0.00628 0.00799 + Eigenvalues --- 0.01237 0.01411 0.01558 0.01676 0.01714 + Eigenvalues --- 0.01756 0.01766 0.01847 0.01943 0.02039 + Eigenvalues --- 0.02089 0.02194 0.02275 0.02361 0.02392 + Eigenvalues --- 0.02419 0.02538 0.02556 0.02614 0.02654 + Eigenvalues --- 0.02701 0.02795 0.02865 0.02883 0.02935 + Eigenvalues --- 0.02976 0.03185 0.03583 0.04859 0.05157 + Eigenvalues --- 0.05664 0.07166 0.09847 0.10554 0.10688 + Eigenvalues --- 0.10736 0.11116 0.11200 0.11378 0.11525 + Eigenvalues --- 0.11581 0.11951 0.12108 0.12188 0.12233 + Eigenvalues --- 0.12336 0.12383 0.12485 0.12709 0.13751 + Eigenvalues --- 0.13817 0.15285 0.16834 0.17087 0.17611 + Eigenvalues --- 0.18314 0.18628 0.18775 0.19012 0.19260 + Eigenvalues --- 0.19379 0.19478 0.19507 0.20023 0.20287 + Eigenvalues --- 0.20538 0.21497 0.23136 0.24692 0.25017 + Eigenvalues --- 0.26519 0.28234 0.29216 0.30277 0.31966 + Eigenvalues --- 0.32301 0.32751 0.33535 0.34067 0.34715 + Eigenvalues --- 0.35635 0.35830 0.36049 0.36105 0.36134 + Eigenvalues --- 0.36166 0.36179 0.36260 0.36302 0.36402 + Eigenvalues --- 0.36445 0.36572 0.36859 0.37820 0.39804 + Eigenvalues --- 0.41704 0.42231 0.42355 0.42647 0.42846 + Eigenvalues --- 0.46958 0.47332 0.47638 0.47791 0.47826 + Eigenvalues --- 0.48143 0.48748 0.51712 0.51794 0.51906 + Eigenvalues --- 0.55901 0.58856 0.79166 0.82247 3.64652 + Eigenvalue 1 is 3.73D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42176 -0.41870 -0.40285 -0.39034 -0.38729 + D93 D76 D77 D31 D30 + 1 -0.37144 0.09966 0.09834 0.07217 -0.04381 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 + RFO step: Lambda=-5.28597402D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 3 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.07346 0.26808 0.27250 0.00000 0.00000 + En-DIIS coefs: 0.38596 0.00000 + Iteration 1 RMS(Cart)= 0.11765833 RMS(Int)= 0.00220734 + Iteration 2 RMS(Cart)= 0.00522565 RMS(Int)= 0.00000781 + Iteration 3 RMS(Cart)= 0.00001340 RMS(Int)= 0.00000650 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000650 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62781 0.00005 0.00022 -0.00018 0.00003 2.62784 + R2 2.62700 0.00000 -0.00005 -0.00027 -0.00032 2.62668 + R3 2.04940 -0.00000 -0.00000 0.00006 0.00005 2.04945 + R4 2.62504 0.00002 -0.00019 0.00057 0.00037 2.62542 + R5 2.04975 -0.00000 -0.00000 -0.00001 -0.00002 2.04973 + R6 2.63703 -0.00006 0.00018 -0.00035 -0.00017 2.63686 + R7 2.04863 0.00000 -0.00004 0.00019 0.00015 2.04878 + R8 2.63214 -0.00024 -0.00033 0.00084 0.00051 2.63265 + R9 2.89763 -0.00013 -0.00040 0.00020 -0.00020 2.89743 + R10 2.62471 -0.00001 0.00007 -0.00011 -0.00004 2.62467 + R11 4.06073 -0.00009 0.00035 -0.00278 -0.00243 4.05829 + R12 2.04639 -0.00001 0.00013 -0.00088 -0.00075 2.04564 + R13 4.03535 -0.00039 -0.00296 -0.00761 -0.01057 4.02478 + R14 2.37411 -0.00007 0.00028 0.00018 0.00046 2.37457 + R15 2.34816 -0.00021 -0.00024 0.00057 0.00033 2.34848 + R16 2.53424 -0.00048 -0.00001 -0.00156 -0.00157 2.53268 + R17 2.83371 -0.00004 0.00034 0.00080 0.00114 2.83485 + R18 3.41429 -0.00015 -0.00162 0.00345 0.00183 3.41612 + R19 2.64442 -0.00005 -0.00005 0.00014 0.00008 2.64450 + R20 2.64159 0.00001 0.00029 -0.00075 -0.00046 2.64112 + R21 2.62524 0.00000 0.00007 -0.00005 0.00002 2.62527 + R22 2.05002 0.00000 -0.00012 0.00050 0.00038 2.05040 + R23 2.62946 -0.00003 -0.00016 0.00038 0.00022 2.62969 + R24 2.04937 -0.00000 -0.00006 0.00025 0.00019 2.04956 + R25 2.63197 0.00002 -0.00005 0.00027 0.00022 2.63219 + R26 2.05023 -0.00001 -0.00002 0.00000 -0.00002 2.05021 + R27 2.62772 -0.00003 -0.00003 -0.00006 -0.00009 2.62763 + R28 2.05021 -0.00000 -0.00001 0.00007 0.00005 2.05027 + R29 2.04980 -0.00000 -0.00000 0.00002 0.00002 2.04981 + R30 2.63470 0.00004 -0.00065 -0.00294 -0.00359 2.63111 + R31 2.62306 0.00003 0.00049 0.00421 0.00471 2.62777 + R32 2.04959 0.00003 -0.00015 -0.00022 -0.00037 2.04922 + R33 2.63263 0.00002 0.00034 0.00440 0.00473 2.63737 + R34 3.36610 0.00010 -0.00108 -0.00113 -0.00221 3.36389 + R35 2.62703 0.00005 -0.00039 -0.00379 -0.00418 2.62285 + R36 2.05008 0.00003 -0.00045 0.00119 0.00074 2.05082 + R37 2.63456 -0.00001 0.00089 0.00243 0.00331 2.63787 + R38 2.05180 -0.00003 0.00002 0.00038 0.00040 2.05220 + R39 2.64024 0.00013 -0.00038 -0.00444 -0.00482 2.63542 + R40 2.84336 -0.00003 0.00002 0.00071 0.00074 2.84410 + R41 2.05232 0.00000 -0.00000 -0.00010 -0.00010 2.05222 + R42 2.06401 -0.00004 -0.00006 0.00096 0.00090 2.06491 + R43 2.06944 0.00004 0.00034 -0.00055 -0.00022 2.06922 + R44 2.06611 0.00003 -0.00026 -0.00076 -0.00102 2.06509 + A1 2.09122 -0.00000 0.00028 -0.00073 -0.00045 2.09077 + A2 2.10432 0.00001 -0.00014 -0.00011 -0.00025 2.10407 + A3 2.08763 -0.00001 -0.00014 0.00085 0.00071 2.08835 + A4 2.09371 0.00002 0.00025 0.00039 0.00063 2.09434 + A5 2.09595 -0.00001 -0.00027 0.00006 -0.00021 2.09574 + A6 2.09348 -0.00002 0.00003 -0.00049 -0.00046 2.09302 + A7 2.11981 -0.00007 -0.00045 -0.00016 -0.00060 2.11921 + A8 2.10807 0.00003 -0.00004 -0.00080 -0.00084 2.10723 + A9 2.05528 0.00004 0.00047 0.00097 0.00144 2.05672 + A10 2.04586 0.00003 -0.00001 0.00015 0.00013 2.04599 + A11 2.08830 0.00022 0.00001 0.00146 0.00146 2.08976 + A12 2.14825 -0.00025 -0.00011 -0.00189 -0.00201 2.14624 + A13 2.13535 0.00015 0.00068 -0.00092 -0.00024 2.13511 + A14 2.11218 -0.00040 -0.00137 0.00343 0.00205 2.11423 + A15 2.03564 0.00025 0.00067 -0.00246 -0.00180 2.03384 + A16 2.07957 -0.00012 -0.00077 0.00101 0.00023 2.07980 + A17 2.09759 -0.00003 0.00013 0.00186 0.00198 2.09958 + A18 2.10599 0.00016 0.00064 -0.00282 -0.00219 2.10380 + A19 2.04121 -0.00088 0.00077 0.00314 0.00391 2.04512 + A20 2.00482 0.00006 0.00027 -0.00274 -0.00248 2.00234 + A21 2.04467 -0.00009 -0.00065 0.00268 0.00203 2.04670 + A22 2.23336 0.00004 0.00035 -0.00004 0.00031 2.23367 + A23 2.19828 -0.00245 0.00458 0.00712 0.01170 2.20999 + A24 2.01683 0.00059 -0.00046 0.00315 0.00268 2.01951 + A25 2.30899 -0.00144 0.00255 0.00239 0.00493 2.31392 + A26 1.95736 0.00085 -0.00213 -0.00556 -0.00770 1.94966 + A27 2.11493 -0.00000 0.00049 -0.00106 -0.00057 2.11436 + A28 2.09936 -0.00001 -0.00043 0.00123 0.00079 2.10015 + A29 2.06862 0.00002 -0.00003 -0.00010 -0.00013 2.06849 + A30 2.10664 -0.00001 0.00003 -0.00010 -0.00007 2.10657 + A31 2.08759 0.00001 -0.00031 0.00093 0.00061 2.08820 + A32 2.08891 0.00001 0.00028 -0.00083 -0.00055 2.08836 + A33 2.10782 -0.00000 -0.00006 0.00038 0.00033 2.10815 + A34 2.08019 0.00002 0.00062 -0.00166 -0.00104 2.07915 + A35 2.09515 -0.00002 -0.00058 0.00129 0.00071 2.09586 + A36 2.09947 0.00000 -0.00006 0.00026 0.00020 2.09967 + A37 2.08797 -0.00000 -0.00007 0.00007 0.00001 2.08797 + A38 2.09575 0.00000 0.00012 -0.00033 -0.00021 2.09554 + A39 2.09804 -0.00000 0.00005 -0.00013 -0.00009 2.09795 + A40 2.08840 -0.00001 -0.00014 0.00008 -0.00006 2.08834 + A41 2.09672 0.00001 0.00009 0.00006 0.00015 2.09687 + A42 2.08564 -0.00000 0.00007 -0.00030 -0.00023 2.08540 + A43 2.09804 0.00000 0.00005 -0.00005 -0.00001 2.09803 + A44 2.09949 -0.00000 -0.00011 0.00035 0.00024 2.09973 + A45 2.09359 -0.00004 -0.00028 0.00099 0.00068 2.09427 + A46 2.09789 -0.00001 0.00016 0.00158 0.00174 2.09962 + A47 2.09148 0.00005 0.00012 -0.00235 -0.00224 2.08923 + A48 2.08244 -0.00003 -0.00001 -0.00181 -0.00184 2.08060 + A49 2.14524 0.00043 0.00274 0.00833 0.01108 2.15632 + A50 2.05454 -0.00039 -0.00277 -0.00653 -0.00930 2.04524 + A51 2.09679 0.00008 0.00025 0.00029 0.00052 2.09731 + A52 2.09810 -0.00006 -0.00087 0.00169 0.00082 2.09892 + A53 2.08803 -0.00002 0.00064 -0.00210 -0.00145 2.08658 + A54 2.11614 -0.00002 -0.00005 0.00140 0.00132 2.11746 + A55 2.07914 0.00002 0.00000 0.00014 0.00015 2.07929 + A56 2.08759 0.00001 0.00006 -0.00139 -0.00133 2.08627 + A57 2.05779 -0.00005 -0.00053 -0.00099 -0.00153 2.05626 + A58 2.11807 0.00018 0.00086 -0.00666 -0.00579 2.11227 + A59 2.10731 -0.00013 -0.00035 0.00764 0.00729 2.11460 + A60 2.11932 0.00006 0.00058 0.00040 0.00097 2.12028 + A61 2.07852 -0.00004 -0.00059 -0.00144 -0.00203 2.07650 + A62 2.08534 -0.00003 0.00001 0.00104 0.00106 2.08640 + A63 1.83515 -0.00034 0.00575 0.01148 0.01723 1.85237 + A64 1.94191 -0.00002 0.00001 0.00077 0.00078 1.94269 + A65 1.93391 0.00007 0.00020 -0.00026 -0.00006 1.93385 + A66 1.93928 -0.00006 0.00029 -0.00212 -0.00182 1.93746 + A67 1.88246 -0.00000 -0.00085 -0.00217 -0.00301 1.87945 + A68 1.89026 -0.00000 0.00070 -0.00301 -0.00231 1.88795 + A69 1.87349 0.00002 -0.00040 0.00693 0.00654 1.88003 + D1 0.01886 -0.00001 0.00043 0.00200 0.00244 0.02130 + D2 -3.13364 0.00003 0.00128 -0.00244 -0.00115 -3.13480 + D3 -3.12609 -0.00004 -0.00120 0.00540 0.00420 -3.12189 + D4 0.00459 -0.00000 -0.00034 0.00095 0.00061 0.00520 + D5 -0.00178 -0.00007 -0.00352 0.00875 0.00524 0.00345 + D6 3.13154 -0.00004 -0.00377 0.01569 0.01192 -3.13972 + D7 -3.14005 -0.00003 -0.00191 0.00540 0.00349 -3.13656 + D8 -0.00673 -0.00001 -0.00216 0.01234 0.01017 0.00345 + D9 -0.00354 0.00004 0.00310 -0.00879 -0.00569 -0.00923 + D10 3.13044 0.00007 0.00105 -0.00665 -0.00561 3.12484 + D11 -3.13424 0.00000 0.00225 -0.00436 -0.00210 -3.13634 + D12 -0.00026 0.00003 0.00020 -0.00222 -0.00202 -0.00228 + D13 -0.02794 -0.00000 -0.00334 0.00444 0.00110 -0.02685 + D14 3.07265 0.00016 -0.00610 -0.00291 -0.00903 3.06363 + D15 3.12104 -0.00003 -0.00134 0.00237 0.00103 3.12206 + D16 -0.06155 0.00013 -0.00411 -0.00498 -0.00910 -0.07065 + D17 0.04590 -0.00007 0.00016 0.00671 0.00688 0.05278 + D18 -3.09094 0.00014 0.00439 -0.00647 -0.00208 -3.09302 + D19 -3.05317 -0.00025 0.00303 0.01425 0.01726 -3.03590 + D20 0.09317 -0.00004 0.00725 0.00107 0.00831 0.10148 + D21 -2.76803 -0.00018 0.01107 0.00657 0.01764 -2.75039 + D22 0.34806 0.00020 0.01019 0.00276 0.01295 0.36101 + D23 0.33005 0.00001 0.00814 -0.00117 0.00697 0.33702 + D24 -2.83705 0.00038 0.00726 -0.00498 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0.000000 + 20 C 3.802738 2.423484 1.389231 2.776144 0.000000 + 21 H 2.733471 2.153533 1.085024 3.389802 2.144484 + 22 C 3.797639 2.425050 2.778257 1.391570 2.404195 + 23 H 2.705828 2.145998 3.386152 1.084579 3.860688 + 24 C 4.306222 2.806487 2.413055 2.411796 1.392897 + 25 H 4.668431 3.402430 2.144164 3.861046 1.084924 + 26 H 4.659776 3.403527 3.863142 2.146514 3.390345 + 27 H 5.390908 3.891201 3.396118 3.396241 2.153412 + 28 C 3.179726 4.211579 4.297087 5.507768 5.612439 + 29 C 2.867922 4.007366 4.221090 5.280557 5.582086 + 30 C 4.122105 5.280279 5.467278 6.512785 6.793125 + 31 C 5.245378 6.416736 6.510103 7.690339 7.821205 + 32 C 5.445443 6.569346 6.583319 7.869935 7.865665 + 33 C 4.545295 5.578208 5.576601 6.866254 6.835386 + 34 H 2.749835 3.584003 3.657243 4.834099 4.916651 + 35 H 4.449799 5.564656 5.820035 6.701613 7.104366 + 36 H 6.199790 7.379955 7.476277 8.631320 8.771631 + 37 H 5.114500 6.035759 5.970701 7.280029 7.142223 + 38 S 1.807733 2.743056 3.181149 3.889084 4.494495 + 39 C 6.901824 8.008513 7.964129 9.308773 9.203189 + 40 H 7.516879 8.700455 8.727526 9.981624 9.999620 + 41 H 7.398825 8.364479 8.137896 9.711182 9.291341 + 42 H 7.147681 8.276019 8.300515 9.523568 9.534415 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863258 0.000000 + 23 H 4.285236 2.150782 0.000000 + 24 C 3.393248 1.390480 3.394442 0.000000 + 25 H 2.462484 3.389450 4.945591 2.152070 0.000000 + 26 H 4.948145 1.084954 2.472013 2.150726 4.290151 + 27 H 4.287908 2.152261 4.292196 1.084715 2.482222 + 28 C 3.600318 6.588734 5.836894 6.637940 6.005041 + 29 C 3.592576 6.422623 5.546777 6.554705 6.046256 + 30 C 4.784594 7.660955 6.715797 7.787643 7.191033 + 31 C 5.722034 8.829596 7.905592 8.892508 8.127078 + 32 C 5.751362 8.972900 8.132571 8.976188 8.118847 + 33 C 4.791284 7.926100 7.176789 7.917612 7.116283 + 34 H 3.077590 5.849130 5.220904 5.888250 5.348116 + 35 H 5.227478 7.843199 6.845556 8.024602 7.533928 + 36 H 6.682882 9.776135 8.813661 9.844080 9.053863 + 37 H 5.205300 8.272141 7.615230 8.216177 7.369552 + 38 S 2.907799 5.021199 4.158451 5.274178 5.131248 + 39 C 7.091459 10.391639 9.570847 10.349400 9.380005 + 40 H 7.871089 11.113658 10.181457 11.126877 10.206630 + 41 H 7.185614 10.699129 10.080104 10.515680 9.341228 + 42 H 7.485531 10.619854 9.737660 10.629369 9.748164 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482643 0.000000 + 28 C 7.570976 7.645460 0.000000 + 29 C 7.384498 7.587897 1.392326 0.000000 + 30 C 8.604512 8.804581 2.404775 1.395635 0.000000 + 31 C 9.796160 9.896170 2.772650 2.412688 1.387950 + 32 C 9.958615 9.962151 2.429842 2.815028 2.426781 + 33 C 8.909834 8.894188 1.390554 2.409959 2.768581 + 34 H 6.821926 6.879447 1.084400 2.153599 3.392437 + 35 H 8.739732 9.028918 3.392190 2.156855 1.085248 + 36 H 10.730937 10.840434 3.858536 3.390992 2.138560 + 37 H 9.242866 9.150627 2.139178 3.387288 3.854465 + 38 S 5.935074 6.314573 2.801194 1.780094 2.717804 + 39 C 11.381541 11.310604 3.811291 4.319981 3.807577 + 40 H 12.088321 12.108262 4.573597 4.828060 4.033008 + 41 H 11.725177 11.422986 4.247316 4.811417 4.347927 + 42 H 11.579664 11.592830 4.088113 4.825774 4.520167 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.395900 0.000000 + 33 C 2.389609 1.394605 0.000000 + 34 H 3.856979 3.405523 2.145689 0.000000 + 35 H 2.142428 3.402803 3.853238 4.296133 0.000000 + 36 H 1.085978 2.149979 3.378082 4.942890 2.452043 + 37 H 3.378382 2.148905 1.085987 2.453992 4.939018 + 38 S 4.023471 4.592317 4.080891 2.974680 2.832394 + 39 C 2.525716 1.505031 2.526261 4.671228 4.667403 + 40 H 2.655588 2.157387 3.411070 5.518368 4.704885 + 41 H 3.118041 2.152813 2.978872 5.038812 5.197591 + 42 H 3.347100 2.153739 2.730460 4.790993 5.438084 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.282335 0.000000 + 38 S 4.855008 4.939674 0.000000 + 39 C 2.728966 2.730497 6.096577 0.000000 + 40 H 2.422870 3.753937 6.564988 1.092705 0.000000 + 41 H 3.279370 3.037189 6.547594 1.094985 1.766332 + 42 H 3.648446 2.570476 6.593484 1.092800 1.770034 + 41 42 + 41 H 0.000000 + 42 H 1.766782 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.920010 -0.812169 3.083890 + 2 6 0 -3.228395 -0.414496 2.831441 + 3 6 0 -3.720406 -0.429159 1.532250 + 4 6 0 -2.924465 -0.826914 0.457393 + 5 6 0 -1.605372 -1.177520 0.736507 + 6 6 0 -1.100340 -1.199267 2.030166 + 7 1 0 -1.532347 -0.821633 4.096716 + 8 1 0 -3.870072 -0.105485 3.649530 + 9 1 0 -4.743262 -0.136366 1.323782 + 10 1 0 -0.081064 -1.511974 2.217544 + 11 53 0 -0.245410 -1.723139 -0.833462 + 12 6 0 -3.535486 -0.926919 -0.945290 + 13 8 0 -2.917157 -1.683667 -1.735205 + 14 8 0 -4.581910 -0.290865 -1.157174 + 15 6 0 1.796966 -1.171921 -0.586496 + 16 6 0 2.269669 -0.175225 0.174672 + 17 6 0 3.749019 0.060105 0.093661 + 18 6 0 4.266510 1.337846 -0.147023 + 19 6 0 4.641954 -1.005909 0.233769 + 20 6 0 5.636174 1.537483 -0.265885 + 21 1 0 3.590210 2.179849 -0.251551 + 22 6 0 6.014348 -0.804986 0.121381 + 23 1 0 4.252619 -1.997212 0.438825 + 24 6 0 6.516772 0.466692 -0.131284 + 25 1 0 6.017829 2.533375 -0.464876 + 26 1 0 6.691206 -1.644705 0.239117 + 27 1 0 7.586363 0.625592 -0.216912 + 28 6 0 0.071669 1.837598 -0.933479 + 29 6 0 0.102059 1.682389 0.449835 + 30 6 0 -0.964885 2.159856 1.212366 + 31 6 0 -2.035682 2.791441 0.595195 + 32 6 0 -2.083757 2.950216 -0.790813 + 33 6 0 -1.016361 2.455751 -1.539876 + 34 1 0 0.888909 1.468880 -1.543470 + 35 1 0 -0.976032 2.015718 2.287942 + 36 1 0 -2.859319 3.152071 1.204223 + 37 1 0 -1.029173 2.555908 -2.621158 + 38 16 0 1.473472 0.965211 1.329390 + 39 6 0 -3.243624 3.644707 -1.452255 + 40 1 0 -4.120795 3.660631 -0.800856 + 41 1 0 -2.989506 4.682140 -1.693397 + 42 1 0 -3.519999 3.144836 -2.383898 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2610327 0.1136205 0.1006296 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3359.1144519605 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3359.0774426969 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3359.0720262378 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 9.17D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.998198 0.059827 0.000731 -0.004479 Ang= 6.88 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38277552. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 1327. + Iteration 1 A*A^-1 deviation from orthogonality is 5.48D-15 for 2552 2339. + Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 1327. + Iteration 1 A^-1*A deviation from orthogonality is 2.38D-14 for 3001 2552. + Error on total polarization charges = 0.06430 + SCF Done: E(RwB97XD) = -8316.25173094 A.U. after 17 cycles + NFock= 17 Conv=0.34D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000074281 -0.000141801 -0.000048741 + 2 6 -0.000131272 0.000040475 -0.000010541 + 3 6 0.000078238 0.000219812 0.000328055 + 4 6 0.000317650 0.000514778 -0.000000217 + 5 6 -0.000252073 -0.000982319 0.000044343 + 6 6 -0.000258491 -0.000207939 0.000004140 + 7 1 -0.000000222 -0.000049731 -0.000065392 + 8 1 -0.000001642 -0.000014307 0.000016566 + 9 1 0.000024421 0.000030378 -0.000064597 + 10 1 0.000278811 0.000196101 0.000440479 + 11 53 0.000004909 0.000402720 0.000008148 + 12 6 -0.000146624 -0.000368587 -0.000257674 + 13 8 -0.000202356 0.000370189 0.000034645 + 14 8 0.000460305 0.000152695 0.000099470 + 15 6 0.000019568 0.000327913 -0.000224992 + 16 6 -0.000223762 0.000907126 0.000570126 + 17 6 0.000151710 -0.000239234 0.000082232 + 18 6 -0.000046129 0.000062517 -0.000057071 + 19 6 -0.000157895 -0.000165644 -0.000120414 + 20 6 0.000002434 -0.000025239 -0.000100254 + 21 1 -0.000006002 -0.000123699 -0.000008761 + 22 6 -0.000058969 0.000006124 -0.000046424 + 23 1 0.000100406 -0.000001916 0.000048653 + 24 6 -0.000063797 -0.000045586 0.000042263 + 25 1 -0.000013013 0.000002678 0.000006580 + 26 1 -0.000007221 0.000035809 -0.000016096 + 27 1 -0.000008542 -0.000014995 0.000000526 + 28 6 -0.000058946 0.001158928 -0.000160722 + 29 6 -0.000598192 -0.000215484 0.000279347 + 30 6 0.000557562 -0.000996765 -0.000329682 + 31 6 -0.000408563 0.000385051 0.000050403 + 32 6 -0.000806401 -0.000723057 0.001295865 + 33 6 0.000750858 -0.000203629 -0.000461736 + 34 1 0.000136586 -0.000195357 -0.000069413 + 35 1 0.000459188 0.000585201 0.000051386 + 36 1 0.000074597 -0.000125394 -0.000115312 + 37 1 -0.000042781 -0.000012738 -0.000046139 + 38 16 -0.000134175 -0.000553146 -0.000237955 + 39 6 -0.000011870 -0.000715916 -0.000563496 + 40 1 0.000350064 -0.000064802 0.000016784 + 41 1 0.000002724 0.000230304 -0.000251499 + 42 1 -0.000056813 0.000558489 -0.000162884 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001295865 RMS 0.000334893 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004395490 RMS 0.000610164 + Search for a local minimum. + Step number 76 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + 72 73 74 75 76 + DE= 6.73D-05 DEPred=-2.93D-05 R=-2.30D+00 + Trust test=-2.30D+00 RLast= 3.20D-01 DXMaxT set to 5.00D-02 + ITU= -1 -1 1 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 + ITU= -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 + ITU= 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 + ITU= -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00010 0.00284 0.00411 0.00661 0.00962 + Eigenvalues --- 0.01354 0.01418 0.01578 0.01672 0.01694 + Eigenvalues --- 0.01761 0.01840 0.01875 0.01883 0.02010 + Eigenvalues --- 0.02140 0.02202 0.02231 0.02319 0.02394 + Eigenvalues --- 0.02405 0.02508 0.02547 0.02611 0.02649 + Eigenvalues --- 0.02696 0.02768 0.02852 0.02882 0.02927 + Eigenvalues --- 0.02958 0.03182 0.03587 0.04839 0.04985 + Eigenvalues --- 0.05673 0.07213 0.09553 0.10541 0.10694 + Eigenvalues --- 0.11057 0.11101 0.11191 0.11388 0.11565 + Eigenvalues --- 0.11682 0.11941 0.12123 0.12158 0.12233 + Eigenvalues --- 0.12302 0.12421 0.12480 0.12662 0.13804 + Eigenvalues --- 0.13926 0.15261 0.16860 0.17072 0.17536 + Eigenvalues --- 0.18361 0.18677 0.18754 0.18899 0.19217 + Eigenvalues --- 0.19375 0.19471 0.19504 0.20064 0.20203 + Eigenvalues --- 0.20554 0.21491 0.23212 0.24490 0.25633 + Eigenvalues --- 0.26420 0.28010 0.28350 0.30167 0.31622 + Eigenvalues --- 0.32525 0.32753 0.33464 0.34073 0.34724 + Eigenvalues --- 0.35721 0.35989 0.36041 0.36104 0.36122 + Eigenvalues --- 0.36161 0.36248 0.36271 0.36311 0.36413 + Eigenvalues --- 0.36481 0.36519 0.36671 0.39530 0.39854 + Eigenvalues --- 0.42161 0.42218 0.42442 0.42621 0.42818 + Eigenvalues --- 0.46822 0.47430 0.47650 0.47747 0.47823 + Eigenvalues --- 0.48127 0.48802 0.51695 0.51836 0.51928 + Eigenvalues --- 0.55196 0.58748 0.78257 0.82357 2.66685 + Eigenvalue 1 is 9.52D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42255 -0.42201 -0.40644 -0.39772 -0.39718 + D93 D76 D77 D31 D89 + 1 -0.38161 0.05647 0.05429 0.04798 -0.02919 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 + RFO step: Lambda=-2.70772380D-04. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 7 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.27249 0.00000 0.53037 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.19714 0.00000 + Iteration 1 RMS(Cart)= 0.05494674 RMS(Int)= 0.00045494 + Iteration 2 RMS(Cart)= 0.00121281 RMS(Int)= 0.00000162 + Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000161 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62784 0.00002 0.00016 0.00000 0.00016 2.62800 + R2 2.62668 0.00007 0.00018 0.00000 0.00018 2.62685 + R3 2.04945 -0.00002 -0.00004 0.00000 -0.00004 2.04941 + R4 2.62542 -0.00012 -0.00041 0.00000 -0.00041 2.62500 + R5 2.04973 0.00002 0.00001 0.00000 0.00001 2.04974 + R6 2.63686 0.00011 0.00026 0.00000 0.00026 2.63712 + R7 2.04878 -0.00002 -0.00013 0.00000 -0.00013 2.04865 + R8 2.63265 -0.00020 -0.00061 0.00000 -0.00061 2.63204 + R9 2.89743 0.00009 -0.00027 0.00000 -0.00027 2.89716 + R10 2.62467 0.00040 0.00011 0.00000 0.00011 2.62478 + R11 4.05829 0.00045 0.00216 0.00000 0.00216 4.06045 + R12 2.04564 0.00020 0.00058 0.00000 0.00058 2.04622 + R13 4.02478 -0.00025 0.00495 0.00000 0.00495 4.02973 + R14 2.37457 -0.00018 -0.00014 0.00000 -0.00014 2.37443 + R15 2.34848 -0.00032 -0.00044 0.00000 -0.00044 2.34804 + R16 2.53268 -0.00053 0.00100 0.00000 0.00100 2.53367 + R17 2.83485 -0.00023 -0.00048 0.00000 -0.00048 2.83437 + R18 3.41612 -0.00088 -0.00227 0.00000 -0.00227 3.41385 + R19 2.64450 -0.00018 -0.00011 0.00000 -0.00011 2.64439 + R20 2.64112 0.00003 0.00047 0.00000 0.00047 2.64160 + R21 2.62527 -0.00006 0.00002 0.00000 0.00002 2.62529 + R22 2.05040 -0.00008 -0.00033 0.00000 -0.00033 2.05007 + R23 2.62969 -0.00009 -0.00026 0.00000 -0.00026 2.62942 + R24 2.04956 -0.00004 -0.00017 0.00000 -0.00017 2.04939 + R25 2.63219 -0.00001 -0.00019 0.00000 -0.00019 2.63201 + R26 2.05021 0.00000 -0.00001 0.00000 -0.00001 2.05020 + R27 2.62763 -0.00003 0.00004 0.00000 0.00004 2.62767 + R28 2.05027 -0.00002 -0.00005 0.00000 -0.00005 2.05022 + R29 2.04981 -0.00001 -0.00002 0.00000 -0.00002 2.04980 + R30 2.63111 0.00026 0.00211 0.00000 0.00211 2.63323 + R31 2.62777 -0.00075 -0.00297 0.00000 -0.00297 2.62480 + R32 2.04922 0.00013 0.00018 0.00000 0.00018 2.04940 + R33 2.63737 -0.00066 -0.00309 0.00000 -0.00309 2.63427 + R34 3.36389 -0.00038 0.00064 0.00000 0.00064 3.36453 + R35 2.62285 0.00055 0.00265 0.00000 0.00265 2.62550 + R36 2.05082 -0.00029 -0.00078 0.00000 -0.00078 2.05004 + R37 2.63787 0.00007 -0.00170 0.00000 -0.00170 2.63617 + R38 2.05220 -0.00012 -0.00029 0.00000 -0.00029 2.05191 + R39 2.63542 0.00058 0.00313 0.00000 0.00313 2.63855 + R40 2.84410 -0.00014 -0.00050 0.00000 -0.00050 2.84359 + R41 2.05222 0.00004 0.00008 0.00000 0.00008 2.05229 + R42 2.06491 -0.00023 -0.00073 0.00000 -0.00073 2.06419 + R43 2.06922 0.00014 0.00036 0.00000 0.00036 2.06958 + R44 2.06509 0.00020 0.00057 0.00000 0.00057 2.06566 + A1 2.09077 0.00010 0.00056 0.00000 0.00057 2.09133 + A2 2.10407 -0.00002 0.00007 0.00000 0.00007 2.10414 + A3 2.08835 -0.00008 -0.00064 0.00000 -0.00064 2.08770 + A4 2.09434 -0.00007 -0.00030 0.00000 -0.00030 2.09404 + A5 2.09574 0.00002 -0.00002 0.00000 -0.00002 2.09571 + A6 2.09302 0.00005 0.00036 0.00000 0.00036 2.09337 + A7 2.11921 0.00007 0.00009 0.00000 0.00010 2.11931 + A8 2.10723 0.00003 0.00058 0.00000 0.00058 2.10781 + A9 2.05672 -0.00011 -0.00069 0.00000 -0.00069 2.05603 + A10 2.04599 0.00008 -0.00004 0.00000 -0.00004 2.04595 + A11 2.08976 -0.00017 -0.00096 0.00000 -0.00096 2.08880 + A12 2.14624 0.00010 0.00128 0.00000 0.00128 2.14752 + A13 2.13511 -0.00008 0.00061 0.00000 0.00062 2.13573 + A14 2.11423 -0.00102 -0.00231 0.00000 -0.00230 2.11193 + A15 2.03384 0.00110 0.00168 0.00000 0.00168 2.03552 + A16 2.07980 -0.00009 -0.00072 0.00000 -0.00071 2.07909 + A17 2.09958 -0.00028 -0.00157 0.00000 -0.00157 2.09801 + A18 2.10380 0.00037 0.00226 0.00000 0.00226 2.10607 + A19 2.04512 -0.00033 -0.00333 0.00000 -0.00333 2.04179 + A20 2.00234 0.00058 0.00203 0.00000 0.00203 2.00437 + A21 2.04670 -0.00041 -0.00204 0.00000 -0.00204 2.04467 + A22 2.23367 -0.00015 0.00010 0.00000 0.00010 2.23377 + A23 2.20999 -0.00376 -0.00467 0.00000 -0.00467 2.20532 + A24 2.01951 0.00066 -0.00242 0.00000 -0.00242 2.01708 + A25 2.31392 -0.00289 -0.00067 0.00000 -0.00067 2.31326 + A26 1.94966 0.00223 0.00312 0.00000 0.00312 1.95278 + A27 2.11436 0.00006 0.00063 0.00000 0.00063 2.11499 + A28 2.10015 -0.00021 -0.00080 0.00000 -0.00080 2.09935 + A29 2.06849 0.00016 0.00013 0.00000 0.00013 2.06862 + A30 2.10657 -0.00007 0.00005 0.00000 0.00005 2.10662 + A31 2.08820 -0.00006 -0.00065 0.00000 -0.00065 2.08755 + A32 2.08836 0.00012 0.00060 0.00000 0.00060 2.08897 + A33 2.10815 -0.00011 -0.00030 0.00000 -0.00030 2.10785 + A34 2.07915 0.00014 0.00110 0.00000 0.00110 2.08025 + A35 2.09586 -0.00003 -0.00080 0.00000 -0.00080 2.09505 + A36 2.09967 -0.00002 -0.00020 0.00000 -0.00020 2.09947 + A37 2.08797 -0.00000 -0.00004 0.00000 -0.00004 2.08794 + A38 2.09554 0.00003 0.00023 0.00000 0.00023 2.09577 + A39 2.09795 -0.00001 0.00010 0.00000 0.00010 2.09805 + A40 2.08834 0.00002 -0.00005 0.00000 -0.00005 2.08829 + A41 2.09687 -0.00001 -0.00005 0.00000 -0.00005 2.09682 + A42 2.08540 0.00005 0.00022 0.00000 0.00022 2.08563 + A43 2.09803 -0.00001 0.00003 0.00000 0.00003 2.09806 + A44 2.09973 -0.00004 -0.00025 0.00000 -0.00025 2.09948 + A45 2.09427 -0.00019 -0.00068 0.00000 -0.00067 2.09360 + A46 2.09962 -0.00008 -0.00112 0.00000 -0.00111 2.09851 + A47 2.08923 0.00026 0.00169 0.00000 0.00169 2.09093 + A48 2.08060 0.00051 0.00132 0.00000 0.00132 2.08192 + A49 2.15632 -0.00057 -0.00565 0.00000 -0.00565 2.15067 + A50 2.04524 0.00008 0.00432 0.00000 0.00431 2.04955 + A51 2.09731 -0.00016 -0.00024 0.00000 -0.00024 2.09708 + A52 2.09892 -0.00015 -0.00126 0.00000 -0.00126 2.09765 + A53 2.08658 0.00031 0.00159 0.00000 0.00159 2.08817 + A54 2.11746 -0.00029 -0.00090 0.00000 -0.00089 2.11657 + A55 2.07929 0.00008 -0.00014 0.00000 -0.00014 2.07915 + A56 2.08627 0.00021 0.00096 0.00000 0.00095 2.08722 + A57 2.05626 0.00015 0.00068 0.00000 0.00068 2.05695 + A58 2.11227 0.00092 0.00484 0.00000 0.00484 2.11711 + A59 2.11460 -0.00107 -0.00551 0.00000 -0.00551 2.10909 + A60 2.12028 -0.00001 -0.00027 0.00000 -0.00026 2.12002 + A61 2.07650 0.00003 0.00104 0.00000 0.00104 2.07754 + A62 2.08640 -0.00001 -0.00077 0.00000 -0.00077 2.08563 + A63 1.85237 -0.00440 -0.00745 0.00000 -0.00745 1.84493 + A64 1.94269 -0.00039 -0.00056 0.00000 -0.00056 1.94213 + A65 1.93385 0.00005 0.00047 0.00000 0.00047 1.93432 + A66 1.93746 0.00049 0.00101 0.00000 0.00101 1.93847 + A67 1.87945 0.00015 0.00175 0.00000 0.00175 1.88120 + A68 1.88795 0.00015 0.00177 0.00000 0.00177 1.88973 + A69 1.88003 -0.00047 -0.00452 0.00000 -0.00452 1.87551 + D1 0.02130 -0.00002 -0.00145 0.00000 -0.00145 0.01984 + D2 -3.13480 0.00009 0.00174 0.00000 0.00174 -3.13305 + D3 -3.12189 -0.00013 -0.00380 0.00000 -0.00380 -3.12569 + D4 0.00520 -0.00002 -0.00061 0.00000 -0.00061 0.00459 + D5 0.00345 -0.00021 -0.00603 0.00000 -0.00603 -0.00257 + D6 -3.13972 -0.00026 -0.01089 0.00000 -0.01089 3.13257 + D7 -3.13656 -0.00010 -0.00370 0.00000 -0.00370 -3.14026 + D8 0.00345 -0.00016 -0.00856 0.00000 -0.00856 -0.00511 + D9 -0.00923 0.00016 0.00607 0.00000 0.00607 -0.00315 + D10 3.12484 0.00014 0.00477 0.00000 0.00477 3.12961 + D11 -3.13634 0.00005 0.00289 0.00000 0.00289 -3.13345 + D12 -0.00228 0.00003 0.00159 0.00000 0.00159 -0.00069 + D13 -0.02685 -0.00006 -0.00297 0.00000 -0.00296 -0.02981 + D14 3.06363 0.00018 0.00337 0.00000 0.00338 3.06700 + D15 3.12206 -0.00004 -0.00170 0.00000 -0.00170 3.12036 + D16 -0.07065 0.00020 0.00463 0.00000 0.00464 -0.06601 + D17 0.05278 -0.00018 -0.00478 0.00000 -0.00478 0.04800 + D18 -3.09302 0.00026 0.00500 0.00000 0.00500 -3.08802 + D19 -3.03590 -0.00042 -0.01128 0.00000 -0.01128 -3.04719 + D20 0.10148 0.00001 -0.00150 0.00000 -0.00150 0.09999 + D21 -2.75039 -0.00037 -0.00616 0.00000 -0.00616 -2.75655 + D22 0.36101 0.00025 -0.00316 0.00000 -0.00316 0.35785 + D23 0.33702 -0.00011 0.00052 0.00000 0.00052 0.33754 + D24 -2.83476 0.00050 0.00352 0.00000 0.00352 -2.83124 + D25 -0.04176 0.00032 0.00932 0.00000 0.00932 -0.03245 + D26 3.10142 0.00037 0.01421 0.00000 0.01420 3.11562 + D27 3.10385 -0.00010 -0.00006 0.00000 -0.00006 3.10380 + D28 -0.03615 -0.00004 0.00483 0.00000 0.00483 -0.03132 + D29 2.54499 -0.00164 0.01122 0.00000 0.01122 2.55621 + D30 -0.60057 -0.00124 0.02046 0.00000 0.02046 -0.58011 + D31 -0.41544 -0.00043 -0.01913 0.00000 -0.01913 -0.43458 + D32 -3.06866 0.00093 -0.01465 0.00000 -0.01465 -3.08331 + D33 0.08926 0.00070 -0.01779 0.00000 -0.01780 0.07147 + D34 2.25499 -0.00016 0.00927 0.00000 0.00927 2.26426 + D35 -0.86572 -0.00003 0.01173 0.00000 0.01173 -0.85399 + D36 -0.89954 -0.00002 0.01175 0.00000 0.01175 -0.88780 + D37 2.26292 0.00010 0.01421 0.00000 0.01421 2.27713 + D38 -0.89813 0.00207 0.01371 0.00000 0.01371 -0.88442 + D39 2.25930 0.00186 0.01069 0.00000 0.01069 2.26999 + D40 -3.10278 0.00012 0.00313 0.00000 0.00313 -3.09964 + D41 0.02830 0.00010 0.00343 0.00000 0.00343 0.03174 + D42 0.01831 0.00000 0.00070 0.00000 0.00070 0.01901 + D43 -3.13379 -0.00002 0.00100 0.00000 0.00100 -3.13279 + D44 3.10858 -0.00012 -0.00382 0.00000 -0.00382 3.10476 + D45 -0.03997 -0.00011 -0.00490 0.00000 -0.00490 -0.04486 + D46 -0.01268 -0.00000 -0.00143 0.00000 -0.00143 -0.01411 + D47 3.12196 0.00001 -0.00251 0.00000 -0.00251 3.11945 + D48 -0.01291 -0.00001 0.00021 0.00000 0.00021 -0.01270 + D49 3.12826 -0.00001 0.00004 0.00000 0.00004 3.12830 + D50 3.13919 0.00001 -0.00008 0.00000 -0.00008 3.13911 + D51 -0.00282 0.00001 -0.00025 0.00000 -0.00025 -0.00308 + D52 0.00160 0.00001 0.00126 0.00000 0.00126 0.00286 + D53 3.13545 0.00002 0.00098 0.00000 0.00098 3.13643 + D54 -3.13297 -0.00000 0.00233 0.00000 0.00233 -3.13064 + D55 0.00088 0.00001 0.00205 0.00000 0.00205 0.00293 + D56 0.00149 0.00002 -0.00041 0.00000 -0.00041 0.00108 + D57 -3.13350 -0.00000 -0.00021 0.00000 -0.00021 -3.13371 + D58 -3.13968 0.00002 -0.00024 0.00000 -0.00024 -3.13992 + D59 0.00852 -0.00000 -0.00004 0.00000 -0.00004 0.00848 + D60 0.00413 -0.00002 -0.00032 0.00000 -0.00032 0.00381 + D61 3.13910 0.00000 -0.00051 0.00000 -0.00051 3.13859 + D62 -3.12969 -0.00002 -0.00004 0.00000 -0.00004 -3.12973 + D63 0.00529 -0.00001 -0.00024 0.00000 -0.00024 0.00505 + D64 -0.00605 -0.00034 -0.01245 0.00000 -0.01245 -0.01850 + D65 -3.09759 -0.00105 -0.01223 0.00000 -0.01223 -3.10982 + D66 -3.13630 0.00016 -0.00506 0.00000 -0.00506 -3.14135 + D67 0.05534 -0.00055 -0.00484 0.00000 -0.00483 0.05051 + D68 0.01768 0.00007 0.00282 0.00000 0.00282 0.02050 + D69 -3.12707 0.00031 0.00517 0.00000 0.00517 -3.12190 + D70 -3.13519 -0.00043 -0.00457 0.00000 -0.00456 -3.13975 + D71 0.00325 -0.00019 -0.00222 0.00000 -0.00222 0.00103 + D72 -0.00962 0.00029 0.01146 0.00000 0.01146 0.00184 + D73 3.10243 0.00023 0.01526 0.00000 0.01526 3.11769 + D74 3.08508 0.00094 0.01097 0.00000 0.01097 3.09606 + D75 -0.08605 0.00088 0.01477 0.00000 0.01477 -0.07128 + D76 -0.48505 0.00025 -0.03363 0.00000 -0.03363 -0.51868 + D77 2.70565 -0.00046 -0.03334 0.00000 -0.03334 2.67231 + D78 0.01426 0.00001 -0.00079 0.00000 -0.00079 0.01347 + D79 3.13629 -0.00021 -0.00497 0.00000 -0.00497 3.13132 + D80 -3.09799 0.00009 -0.00452 0.00000 -0.00452 -3.10251 + D81 0.02403 -0.00013 -0.00870 0.00000 -0.00870 0.01533 + D82 -0.00294 -0.00028 -0.00872 0.00000 -0.00872 -0.01166 + D83 -3.13406 -0.00029 -0.01021 0.00000 -0.01021 3.13891 + D84 -3.12489 -0.00005 -0.00451 0.00000 -0.00451 -3.12940 + D85 0.02717 -0.00007 -0.00600 0.00000 -0.00600 0.02117 + D86 -0.01305 0.00024 0.00771 0.00000 0.00771 -0.00535 + D87 3.13171 -0.00001 0.00534 0.00000 0.00535 3.13706 + D88 3.11806 0.00026 0.00926 0.00000 0.00926 3.12732 + D89 -0.02036 0.00002 0.00689 0.00000 0.00690 -0.01346 + D90 -0.35027 0.00008 0.05784 0.00000 0.05784 -0.29244 + D91 1.74063 0.00005 0.05998 0.00000 0.05998 1.80062 + D92 -2.45436 -0.00018 0.05528 0.00000 0.05528 -2.39908 + D93 2.80214 0.00006 0.05626 0.00000 0.05626 2.85840 + D94 -1.39014 0.00003 0.05841 0.00000 0.05841 -1.33174 + D95 0.69805 -0.00020 0.05370 0.00000 0.05370 0.75175 + Item Value Threshold Converged? + Maximum Force 0.004395 0.000450 NO + RMS Force 0.000610 0.000300 NO + Maximum Displacement 0.193659 0.001800 NO + RMS Displacement 0.054863 0.001200 NO + Predicted change in Energy=-1.067621D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.433849 -2.855045 2.205428 + 2 6 0 -2.784000 -2.532897 2.290838 + 3 6 0 -3.413102 -1.892096 1.231034 + 4 6 0 -2.718206 -1.554661 0.068843 + 5 6 0 -1.358537 -1.854187 0.029761 + 6 6 0 -0.712099 -2.512963 1.067731 + 7 1 0 -0.936815 -3.368452 3.021220 + 8 1 0 -3.349188 -2.790824 3.179971 + 9 1 0 -4.467537 -1.644939 1.279477 + 10 1 0 0.341400 -2.753343 0.998144 + 11 53 0 -0.151213 -1.300035 -1.659081 + 12 6 0 -3.472584 -0.937343 -1.114486 + 13 8 0 -2.903622 -1.064643 -2.227526 + 14 8 0 -4.569243 -0.405637 -0.872593 + 15 6 0 1.877465 -0.772797 -1.266929 + 16 6 0 2.367153 -0.302245 -0.110888 + 17 6 0 3.821464 0.064400 -0.125334 + 18 6 0 4.260165 1.306618 0.346489 + 19 6 0 4.767855 -0.826065 -0.640570 + 20 6 0 5.603392 1.655442 0.282774 + 21 1 0 3.541814 2.007943 0.757601 + 22 6 0 6.114038 -0.479001 -0.699048 + 23 1 0 4.442610 -1.799820 -0.990044 + 24 6 0 6.536796 0.763559 -0.239903 + 25 1 0 5.922628 2.628021 0.642251 + 26 1 0 6.833748 -1.186038 -1.098027 + 27 1 0 7.586285 1.034416 -0.282291 + 28 6 0 0.001923 1.796685 0.136380 + 29 6 0 0.138417 0.912785 1.204920 + 30 6 0 -0.902691 0.787371 2.123396 + 31 6 0 -2.062928 1.536060 1.969709 + 32 6 0 -2.222664 2.411789 0.895647 + 33 6 0 -1.171343 2.524292 -0.016282 + 34 1 0 0.802125 1.906250 -0.587362 + 35 1 0 -0.821097 0.087433 2.948198 + 36 1 0 -2.867264 1.418132 2.689538 + 37 1 0 -1.268919 3.195107 -0.864777 + 38 16 0 1.619376 -0.027089 1.510429 + 39 6 0 -3.480365 3.220457 0.726641 + 40 1 0 -4.294247 2.819278 1.334766 + 41 1 0 -3.318177 4.260505 1.028973 + 42 1 0 -3.804609 3.229130 -0.317226 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390677 0.000000 + 3 C 2.407105 1.389093 0.000000 + 4 C 2.811684 2.428690 1.395504 0.000000 + 5 C 2.396020 2.757727 2.380279 1.392818 0.000000 + 6 C 1.390071 2.406067 2.776250 2.437332 1.388974 + 7 H 1.084503 2.154925 3.393581 3.896116 3.379300 + 8 H 2.149972 1.084676 2.147126 3.406663 3.842368 + 9 H 3.394849 2.155369 1.084097 2.129306 3.357298 + 10 H 2.149276 3.389363 3.859051 3.414913 2.153145 + 11 I 4.358629 4.904424 4.398094 3.104837 2.148699 + 12 C 4.342332 3.823110 2.533093 1.533113 2.572761 + 13 O 5.001685 4.752441 3.592477 2.355379 2.847106 + 14 O 5.030358 4.209468 2.823379 2.373372 3.636093 + 15 C 5.230471 6.122493 5.956740 4.849308 3.650004 + 16 C 5.131250 6.105610 6.143267 5.240393 4.038450 + 17 C 6.447785 7.497733 7.616204 6.739907 5.526070 + 18 C 7.293620 8.254855 8.360217 7.547295 6.454520 + 19 C 7.118820 8.278704 8.459751 7.554815 6.248125 + 20 C 8.576937 9.587640 9.735573 8.921856 7.800639 + 21 H 7.106482 7.936370 7.987822 7.235633 6.281660 + 22 C 8.429245 9.609005 9.822854 8.930578 7.632934 + 23 H 6.771803 7.970287 8.164185 7.242833 5.890354 + 24 C 9.088736 10.205317 10.402722 9.545916 8.322355 + 25 H 9.307271 10.254671 10.389128 9.617049 8.572089 + 26 H 9.058232 10.285889 10.531903 9.630021 8.296498 + 27 H 10.133088 11.264525 11.482210 10.630576 9.404853 + 28 C 5.289707 5.581070 5.144684 4.316849 3.897575 + 29 C 4.203520 4.646769 4.525630 3.941986 3.358275 + 30 C 3.681855 3.819888 3.778627 3.605883 3.401313 + 31 C 4.442197 4.144814 3.757774 3.687171 3.969048 + 32 C 5.484278 5.168324 4.478064 4.081898 4.437908 + 33 C 5.825992 5.787800 5.107423 4.363243 4.382721 + 34 H 5.955602 6.391428 5.958368 4.980084 4.380662 + 35 H 3.096022 3.339347 3.685876 3.819185 3.546266 + 36 H 4.533110 3.971967 3.658249 3.965823 4.478699 + 37 H 6.786582 6.712928 5.905047 5.052956 5.128704 + 38 S 4.219306 5.126191 5.374211 4.819363 3.794553 + 39 C 6.579268 6.002726 5.137815 4.880095 5.544349 + 40 H 6.413881 5.642756 4.794186 4.818486 5.671217 + 41 H 7.454246 6.930220 6.156650 5.924353 6.498313 + 42 H 7.000106 6.406606 5.364453 4.920770 5.651884 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144406 0.000000 + 8 H 3.390133 2.485639 0.000000 + 9 H 3.860261 4.297693 2.485082 0.000000 + 10 H 1.082814 2.470836 4.287448 4.943034 0.000000 + 11 I 3.036658 5.176943 5.988816 5.233043 3.068488 + 12 C 3.855506 5.426277 4.678993 2.687319 4.723085 + 13 O 4.214158 6.060132 5.693791 3.883509 4.877174 + 14 O 4.804502 6.093815 4.858078 2.485482 5.755501 + 15 C 3.896750 5.748550 7.152989 6.892305 3.378256 + 16 C 3.969662 5.488892 7.049775 7.102741 3.367716 + 17 C 5.349710 6.657815 8.396165 8.579212 4.616570 + 18 C 6.311323 7.484589 9.095048 9.260396 5.680198 + 19 C 5.982793 7.239868 9.183855 9.468347 5.098361 + 20 C 7.607705 8.689816 10.407291 10.644695 6.902006 + 21 H 6.215348 7.354435 8.739677 8.818481 5.741982 + 22 C 7.338573 8.479613 10.485416 10.827913 6.432452 + 23 H 5.595895 6.891231 8.892875 9.195947 4.656396 + 24 C 8.061760 9.141296 11.048160 11.366825 7.230787 + 25 H 8.404187 9.416429 11.034966 11.252545 7.761175 + 26 H 7.961850 9.061610 11.161039 11.557775 7.000068 + 27 H 9.125220 10.146017 12.091496 12.446393 8.274961 + 28 C 4.466577 5.990173 6.445047 5.755651 4.643343 + 29 C 3.532414 4.773265 5.457191 5.268996 3.677561 + 30 C 3.470297 4.251837 4.461522 4.397324 3.917985 + 31 C 4.362671 5.140822 4.673449 4.046890 5.012356 + 32 C 5.154087 6.291475 5.792614 4.652292 5.767454 + 33 C 5.173000 6.633691 6.573393 5.470501 5.583089 + 34 H 4.955972 6.623312 7.313597 6.623094 4.943471 + 35 H 3.210934 3.458593 3.837880 4.368326 3.636498 + 36 H 4.767442 5.171850 4.264749 3.732499 5.527888 + 37 H 6.051999 7.634891 7.517903 6.185064 6.437985 + 38 S 3.436761 4.470046 5.925557 6.302482 3.054197 + 39 C 6.375872 7.426201 6.493961 4.995219 7.096893 + 40 H 6.429299 7.239094 5.980900 4.467921 7.256490 + 41 H 7.257618 8.236560 7.372176 6.021465 7.911227 + 42 H 6.667336 7.930798 6.976937 5.171604 7.396593 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.385209 0.000000 + 13 O 2.820336 1.256496 0.000000 + 14 O 4.575751 1.242531 2.245980 0.000000 + 15 C 2.132439 5.354750 4.885358 6.469185 0.000000 + 16 C 3.120041 5.959286 5.730836 6.978859 1.340763 + 17 C 4.471714 7.428664 7.135877 8.437019 2.404843 + 18 C 5.502473 8.183228 7.972972 9.076146 3.550259 + 19 C 5.045715 8.254806 7.837532 9.349438 2.957958 + 20 C 6.754340 9.541918 9.277379 10.443438 4.709612 + 21 H 5.515571 7.834616 7.739214 8.618129 3.821164 + 22 C 6.391332 9.606560 9.165011 10.684942 4.284548 + 23 H 4.669112 7.963018 7.485919 9.119815 2.776943 + 24 C 7.141564 10.190468 9.819086 11.185321 5.012438 + 25 H 7.590605 10.201370 9.988698 11.026204 5.619063 + 26 H 7.008385 10.309346 9.803412 11.431887 4.976348 + 27 H 8.198420 11.264057 10.873277 12.254757 6.068456 + 28 C 3.582849 4.594756 4.713539 5.173375 3.476949 + 29 C 3.630835 4.673537 4.994589 5.311907 3.460566 + 30 C 4.385101 4.479159 5.134609 4.882911 4.653782 + 31 C 4.986603 4.197274 5.008713 4.257990 5.597620 + 32 C 4.959354 4.101174 4.722658 4.070749 5.624001 + 33 C 4.285433 4.299382 4.557505 4.567656 4.661561 + 34 H 3.512506 5.161107 5.024830 5.854722 2.965714 + 35 H 4.858069 4.958422 5.696693 5.374957 5.078339 + 36 H 5.803090 4.515006 5.508450 4.348752 6.554865 + 37 H 4.699626 4.689951 4.761808 4.884420 5.079933 + 38 S 3.847229 5.800586 5.958720 6.642371 2.887284 + 39 C 6.099981 4.547209 5.236585 4.109960 6.973288 + 40 H 6.564800 4.559185 5.450560 3.917669 7.600122 + 41 H 6.940814 5.624578 6.255705 5.191724 7.589466 + 42 H 5.971702 4.255040 4.785135 3.755614 7.014508 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499886 0.000000 + 18 C 2.526089 1.399350 0.000000 + 19 C 2.513627 1.397874 2.404240 0.000000 + 20 C 3.802729 2.423475 1.389243 2.776430 0.000000 + 21 H 2.733326 2.152937 1.084850 3.389641 2.144719 + 22 C 3.796883 2.424939 2.778206 1.391432 2.404284 + 23 H 2.706136 2.146826 3.386674 1.084488 3.860869 + 24 C 4.305636 2.806238 2.412844 2.411761 1.392799 + 25 H 4.668520 3.402385 2.144146 3.861326 1.084917 + 26 H 4.658971 3.403466 3.863067 2.146337 3.390339 + 27 H 5.390304 3.890944 3.395958 3.396072 2.153332 + 28 C 3.171902 4.202166 4.291496 5.495141 5.605161 + 29 C 2.859181 4.006766 4.228572 5.278364 5.591766 + 30 C 4.107452 5.281771 5.484715 6.511357 6.816930 + 31 C 5.228180 6.417247 6.532151 7.684582 7.850635 + 32 C 5.426372 6.563850 6.599246 7.855636 7.886369 + 33 C 4.529814 5.566964 5.578137 6.847533 6.836766 + 34 H 2.748416 3.566832 3.631759 4.816160 4.885918 + 35 H 4.435627 5.567809 5.837339 6.704484 7.130020 + 36 H 6.180712 7.382085 7.503503 8.626766 8.809134 + 37 H 5.101062 6.021636 5.966936 7.256909 7.135551 + 38 S 1.806530 2.744683 3.179198 3.895905 4.495601 + 39 C 6.877815 8.000204 7.982675 9.288527 9.228267 + 40 H 7.497204 8.694022 8.743158 9.965550 10.021201 + 41 H 7.378411 8.361471 8.162261 9.697654 9.324031 + 42 H 7.113637 8.258895 8.317281 9.488746 9.557561 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863037 0.000000 + 23 H 4.285412 2.150095 0.000000 + 24 C 3.393143 1.390502 3.394000 0.000000 + 25 H 2.462941 3.389588 4.945767 2.152119 0.000000 + 26 H 4.947899 1.084927 2.471018 2.150694 4.290193 + 27 H 4.287992 2.152122 4.291445 1.084707 2.482360 + 28 C 3.600191 6.575305 5.824378 6.626726 6.000147 + 29 C 3.603135 6.424190 5.540954 6.561176 6.059350 + 30 C 4.807163 7.668400 6.705170 7.805876 7.222656 + 31 C 5.753696 8.834337 7.887349 8.912597 8.168454 + 32 C 5.780256 8.966623 8.106748 8.985225 8.152101 + 33 C 4.804098 7.909660 7.152806 7.909841 7.125226 + 34 H 3.053713 5.823943 5.210589 5.857723 5.315303 + 35 H 5.246147 7.856166 6.839450 8.047341 7.566360 + 36 H 6.719862 9.784959 8.793680 9.871496 9.105900 + 37 H 5.213887 8.248308 7.588580 8.199516 7.369604 + 38 S 2.898944 5.028718 4.167204 5.279186 5.130431 + 39 C 7.126159 10.381288 9.535393 10.359250 9.422015 + 40 H 7.899066 11.106190 10.152511 11.136294 10.242104 + 41 H 7.225452 10.696526 10.051557 10.533716 9.391860 + 42 H 7.524393 10.596018 9.682957 10.631542 9.792909 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482369 0.000000 + 28 C 7.556072 7.634061 0.000000 + 29 C 7.384855 7.595876 1.393444 0.000000 + 30 C 8.609552 8.826724 2.405259 1.393998 0.000000 + 31 C 9.796513 9.921213 2.773559 2.412321 1.389355 + 32 C 9.946743 9.974978 2.429738 2.813781 2.426609 + 33 C 8.889219 8.887437 1.388982 2.409100 2.768987 + 34 H 6.797316 6.846750 1.084495 2.154009 3.392122 + 35 H 8.751589 9.056318 3.391935 2.154272 1.084836 + 36 H 10.734849 10.874543 3.859295 3.390219 2.139609 + 37 H 9.214231 9.133592 2.138443 3.387216 3.854930 + 38 S 5.944483 6.320177 2.798270 1.780432 2.720274 + 39 C 11.363430 11.325522 3.808131 4.318527 3.809886 + 40 H 12.074490 12.122197 4.575905 4.827016 4.031531 + 41 H 11.715398 11.447024 4.229680 4.815208 4.369782 + 42 H 11.544610 11.600451 4.092352 4.819734 4.509984 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.395000 0.000000 + 33 C 2.390750 1.396262 0.000000 + 34 H 3.858002 3.406499 2.145387 0.000000 + 35 H 2.144320 3.402938 3.853452 4.294546 0.000000 + 36 H 1.085826 2.149630 3.379527 4.943759 2.454479 + 37 H 3.378934 2.149955 1.086028 2.455063 4.939327 + 38 S 4.026629 4.592097 4.077806 2.967562 2.834819 + 39 C 2.528148 1.504765 2.523521 4.668347 4.671494 + 40 H 2.651148 2.156462 3.415388 5.522790 4.704138 + 41 H 3.143760 2.153061 2.952268 5.013177 5.228132 + 42 H 3.336167 2.154451 2.742527 4.800520 5.425367 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283165 0.000000 + 38 S 4.858899 4.936232 0.000000 + 39 C 2.734453 2.724655 6.096575 0.000000 + 40 H 2.415554 3.759235 6.565333 1.092321 0.000000 + 41 H 3.322632 2.986774 6.557033 1.095175 1.767302 + 42 H 3.633038 2.594358 6.585051 1.093101 1.771102 + 41 42 + 41 H 0.000000 + 42 H 1.764257 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.877232 -1.003333 3.072330 + 2 6 0 -3.191624 -0.598801 2.865671 + 3 6 0 -3.701933 -0.529737 1.575558 + 4 6 0 -2.921162 -0.855729 0.465802 + 5 6 0 -1.597347 -1.218298 0.702443 + 6 6 0 -1.070510 -1.314819 1.983995 + 7 1 0 -1.473702 -1.074739 4.076427 + 8 1 0 -3.822284 -0.347138 3.711517 + 9 1 0 -4.727985 -0.226692 1.400493 + 10 1 0 -0.043686 -1.622406 2.137318 + 11 53 0 -0.260145 -1.648879 -0.923411 + 12 6 0 -3.552259 -0.860489 -0.931384 + 13 8 0 -2.944854 -1.557099 -1.782604 + 14 8 0 -4.601703 -0.212457 -1.081738 + 15 6 0 1.788991 -1.122597 -0.656264 + 16 6 0 2.265529 -0.172386 0.160837 + 17 6 0 3.747847 0.048688 0.101527 + 18 6 0 4.283207 1.331819 -0.057039 + 19 6 0 4.625955 -1.036364 0.176632 + 20 6 0 5.655768 1.519882 -0.160493 + 21 1 0 3.618211 2.187370 -0.109117 + 22 6 0 6.001025 -0.847415 0.078851 + 23 1 0 4.223831 -2.033244 0.320306 + 24 6 0 6.521193 0.430715 -0.092332 + 25 1 0 6.051316 2.521066 -0.295464 + 26 1 0 6.666216 -1.701989 0.144371 + 27 1 0 7.593074 0.579853 -0.165925 + 28 6 0 0.109372 1.914424 -0.867352 + 29 6 0 0.105681 1.669342 0.504365 + 30 6 0 -0.986388 2.079649 1.267427 + 31 6 0 -2.058298 2.723685 0.662006 + 32 6 0 -2.078243 2.960381 -0.712622 + 33 6 0 -0.977614 2.541501 -1.462757 + 34 1 0 0.950912 1.601658 -1.475726 + 35 1 0 -1.014598 1.876631 2.332723 + 36 1 0 -2.904579 3.027519 1.270701 + 37 1 0 -0.967001 2.708529 -2.535811 + 38 16 0 1.470102 0.915101 1.364257 + 39 6 0 -3.240365 3.654800 -1.369564 + 40 1 0 -4.118581 3.658447 -0.720035 + 41 1 0 -2.991471 4.695808 -1.601432 + 42 1 0 -3.510731 3.165236 -2.308766 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2627103 0.1132227 0.1011780 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3361.6295820153 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3361.5925414295 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3361.5871251917 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.18D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 9.01D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999749 -0.022367 -0.001030 0.000893 Ang= -2.57 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37764912. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2289. + Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2505 115. + Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3521. + Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2624 2532. + Error on total polarization charges = 0.06434 + SCF Done: E(RwB97XD) = -8316.25187234 A.U. after 16 cycles + NFock= 16 Conv=0.50D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000015188 0.000030271 0.000021735 + 2 6 -0.000020478 0.000026897 0.000035931 + 3 6 0.000013726 -0.000072046 -0.000012099 + 4 6 0.000099845 0.000175912 0.000092528 + 5 6 0.000019265 -0.000082893 -0.000115613 + 6 6 -0.000256948 -0.000074260 -0.000031887 + 7 1 -0.000002817 -0.000023580 -0.000009739 + 8 1 -0.000005037 -0.000000029 0.000009223 + 9 1 -0.000006851 0.000010432 -0.000028118 + 10 1 0.000022909 0.000055254 0.000071092 + 11 53 0.000133526 0.000009869 0.000223557 + 12 6 0.000004189 -0.000186073 -0.000170793 + 13 8 -0.000127263 0.000115098 0.000105805 + 14 8 0.000014081 -0.000033231 0.000019000 + 15 6 -0.000078719 -0.000033570 -0.000104364 + 16 6 0.000062305 0.000357774 0.000121646 + 17 6 0.000020730 -0.000045319 -0.000017914 + 18 6 -0.000008766 0.000011817 -0.000047464 + 19 6 -0.000036982 -0.000040154 0.000008812 + 20 6 -0.000013672 -0.000011379 -0.000043299 + 21 1 0.000003166 -0.000014225 -0.000002146 + 22 6 -0.000015569 -0.000020465 0.000026933 + 23 1 -0.000026517 0.000019011 -0.000020376 + 24 6 -0.000001024 0.000033512 -0.000001966 + 25 1 0.000008465 0.000002995 0.000004486 + 26 1 0.000006090 0.000011040 -0.000006514 + 27 1 -0.000000426 0.000004496 -0.000002868 + 28 6 -0.000067545 0.000366746 -0.000008661 + 29 6 0.000066634 0.000134865 -0.000058968 + 30 6 0.000136053 -0.000340286 -0.000139903 + 31 6 -0.000100112 0.000241206 -0.000053721 + 32 6 -0.000105630 -0.000238370 0.000384047 + 33 6 0.000153516 -0.000036920 -0.000099624 + 34 1 0.000024761 -0.000057593 -0.000033163 + 35 1 0.000049730 0.000086767 0.000078855 + 36 1 0.000025017 -0.000036595 -0.000040175 + 37 1 -0.000029516 0.000001590 -0.000004326 + 38 16 -0.000064539 -0.000367474 0.000090340 + 39 6 0.000041284 -0.000145309 -0.000130860 + 40 1 0.000081658 -0.000029511 0.000006856 + 41 1 0.000011244 0.000036300 -0.000056887 + 42 1 -0.000044971 0.000157429 -0.000059399 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000384047 RMS 0.000105887 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001076732 RMS 0.000130520 + Search for a local minimum. + Step number 77 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 51 57 58 + 60 61 63 65 67 + 66 68 64 69 70 + 71 72 73 74 75 + 76 77 + DE= -1.41D-04 DEPred=-1.07D-04 R= 1.32D+00 + TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.4090D-02 4.9370D-01 + Trust test= 1.32D+00 RLast= 1.65D-01 DXMaxT set to 8.41D-02 + ITU= 1 -1 -1 1 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 + ITU= 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 + ITU= 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 + ITU= 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00008 0.00343 0.00427 0.00708 0.01058 + Eigenvalues --- 0.01286 0.01515 0.01535 0.01651 0.01734 + Eigenvalues --- 0.01762 0.01799 0.01849 0.01891 0.02007 + Eigenvalues --- 0.02153 0.02172 0.02253 0.02369 0.02399 + Eigenvalues --- 0.02432 0.02498 0.02545 0.02564 0.02686 + Eigenvalues --- 0.02701 0.02750 0.02832 0.02878 0.02899 + Eigenvalues --- 0.02945 0.03014 0.03591 0.05015 0.05697 + Eigenvalues --- 0.05743 0.07304 0.09894 0.10548 0.10694 + Eigenvalues --- 0.11018 0.11169 0.11230 0.11397 0.11568 + Eigenvalues --- 0.11725 0.11817 0.12122 0.12230 0.12245 + Eigenvalues --- 0.12319 0.12433 0.12497 0.12579 0.13805 + Eigenvalues --- 0.14036 0.15571 0.16648 0.16924 0.17742 + Eigenvalues --- 0.18050 0.18684 0.18698 0.18807 0.19237 + Eigenvalues --- 0.19361 0.19466 0.19498 0.19979 0.20233 + Eigenvalues --- 0.20876 0.21494 0.23295 0.24415 0.25610 + Eigenvalues --- 0.27738 0.28084 0.29108 0.30125 0.31547 + Eigenvalues --- 0.32400 0.32834 0.33498 0.34069 0.34724 + Eigenvalues --- 0.35719 0.36032 0.36044 0.36088 0.36109 + Eigenvalues --- 0.36170 0.36253 0.36277 0.36324 0.36405 + Eigenvalues --- 0.36507 0.36533 0.36851 0.39441 0.40378 + Eigenvalues --- 0.42005 0.42289 0.42565 0.42674 0.42883 + Eigenvalues --- 0.46596 0.47344 0.47654 0.47757 0.47796 + Eigenvalues --- 0.48037 0.49014 0.51531 0.51713 0.52080 + Eigenvalues --- 0.55071 0.58860 0.75487 0.82065 2.73517 + Eigenvalue 1 is 8.04D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42052 -0.41697 -0.40658 -0.40100 -0.39745 + D93 D76 D77 D31 D89 + 1 -0.38706 0.06736 0.05391 0.03770 -0.02536 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 + RFO step: Lambda=-3.67990007D-05. + DIIS inversion failure, remove point 9. + RFO-DIIS uses 8 points instead of 9 + DidBck=T Rises=F RFO-DIIS coefs: 0.65284 -0.07997 0.87187 0.50937 -0.87403 + RFO-DIIS coefs: -0.01636 0.27390 -0.33762 0.00000 + Iteration 1 RMS(Cart)= 0.03855293 RMS(Int)= 0.00030608 + Iteration 2 RMS(Cart)= 0.00066405 RMS(Int)= 0.00000350 + Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000350 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62800 -0.00005 -0.00014 0.00010 -0.00004 2.62796 + R2 2.62685 0.00001 0.00005 0.00014 0.00019 2.62705 + R3 2.04941 0.00000 -0.00001 -0.00001 -0.00001 2.04940 + R4 2.62500 -0.00005 -0.00002 0.00002 -0.00000 2.62500 + R5 2.04974 0.00001 0.00002 0.00001 0.00003 2.04977 + R6 2.63712 0.00001 -0.00000 -0.00003 -0.00003 2.63709 + R7 2.04865 0.00001 -0.00000 -0.00000 -0.00001 2.04864 + R8 2.63204 0.00009 0.00006 -0.00008 -0.00003 2.63201 + R9 2.89716 0.00005 0.00042 -0.00000 0.00042 2.89759 + R10 2.62478 -0.00000 -0.00004 0.00013 0.00009 2.62487 + R11 4.06045 0.00012 0.00013 0.00032 0.00045 4.06090 + R12 2.04622 0.00001 0.00016 0.00002 0.00018 2.04640 + R13 4.02973 0.00007 0.00314 -0.00122 0.00192 4.03165 + R14 2.37443 -0.00016 -0.00033 -0.00006 -0.00039 2.37404 + R15 2.34804 -0.00002 0.00017 -0.00023 -0.00006 2.34799 + R16 2.53367 0.00002 0.00029 -0.00007 0.00021 2.53389 + R17 2.83437 -0.00007 -0.00050 -0.00030 -0.00080 2.83357 + R18 3.41385 -0.00021 -0.00032 0.00009 -0.00023 3.41362 + R19 2.64439 -0.00003 0.00000 -0.00015 -0.00015 2.64424 + R20 2.64160 -0.00004 -0.00000 0.00004 0.00004 2.64164 + R21 2.62529 -0.00002 -0.00003 0.00002 -0.00000 2.62529 + R22 2.05007 -0.00001 -0.00004 0.00000 -0.00003 2.05003 + R23 2.62942 0.00001 0.00002 -0.00004 -0.00001 2.62941 + R24 2.04939 -0.00000 -0.00001 0.00000 -0.00001 2.04937 + R25 2.63201 -0.00002 -0.00003 0.00004 0.00002 2.63203 + R26 2.05020 0.00001 0.00003 -0.00002 0.00001 2.05021 + R27 2.62767 0.00002 0.00004 -0.00003 0.00002 2.62768 + R28 2.05022 -0.00000 -0.00001 0.00001 0.00001 2.05022 + R29 2.04980 0.00000 -0.00000 -0.00001 -0.00001 2.04979 + R30 2.63323 0.00013 0.00078 0.00017 0.00094 2.63417 + R31 2.62480 -0.00019 -0.00098 -0.00026 -0.00124 2.62356 + R32 2.04940 0.00003 0.00012 0.00001 0.00013 2.04953 + R33 2.63427 -0.00011 -0.00088 -0.00021 -0.00109 2.63318 + R34 3.36453 -0.00009 0.00114 0.00018 0.00132 3.36585 + R35 2.62550 0.00014 0.00085 0.00025 0.00110 2.62660 + R36 2.05004 0.00001 -0.00001 -0.00005 -0.00007 2.04998 + R37 2.63617 -0.00011 -0.00091 -0.00026 -0.00117 2.63500 + R38 2.05191 -0.00004 -0.00005 -0.00003 -0.00009 2.05183 + R39 2.63855 0.00007 0.00091 0.00034 0.00125 2.63981 + R40 2.84359 -0.00004 -0.00012 0.00010 -0.00002 2.84357 + R41 2.05229 0.00001 0.00000 0.00004 0.00004 2.05233 + R42 2.06419 -0.00004 0.00001 -0.00018 -0.00017 2.06402 + R43 2.06958 0.00002 -0.00029 0.00016 -0.00013 2.06945 + R44 2.06566 0.00007 0.00039 -0.00003 0.00035 2.06601 + A1 2.09133 0.00001 -0.00015 0.00017 0.00002 2.09135 + A2 2.10414 -0.00000 0.00013 -0.00001 0.00013 2.10427 + A3 2.08770 -0.00001 0.00002 -0.00016 -0.00015 2.08756 + A4 2.09404 -0.00007 -0.00025 0.00005 -0.00019 2.09385 + A5 2.09571 0.00003 0.00016 -0.00008 0.00008 2.09579 + A6 2.09337 0.00003 0.00009 0.00003 0.00011 2.09349 + A7 2.11931 0.00007 0.00044 -0.00023 0.00021 2.11951 + A8 2.10781 -0.00000 0.00014 0.00008 0.00022 2.10803 + A9 2.05603 -0.00007 -0.00058 0.00016 -0.00042 2.05561 + A10 2.04595 0.00004 -0.00014 0.00024 0.00011 2.04605 + A11 2.08880 -0.00026 -0.00068 0.00023 -0.00043 2.08837 + A12 2.14752 0.00022 0.00080 -0.00048 0.00034 2.14786 + A13 2.13573 -0.00017 -0.00030 0.00009 -0.00021 2.13551 + A14 2.11193 -0.00001 0.00029 -0.00091 -0.00062 2.11130 + A15 2.03552 0.00018 0.00002 0.00080 0.00082 2.03634 + A16 2.07909 0.00012 0.00044 -0.00029 0.00015 2.07924 + A17 2.09801 -0.00010 -0.00025 -0.00018 -0.00043 2.09759 + A18 2.10607 -0.00002 -0.00022 0.00048 0.00026 2.10633 + A19 2.04179 0.00108 0.00241 -0.00091 0.00150 2.04329 + A20 2.00437 0.00019 0.00043 -0.00002 0.00040 2.00477 + A21 2.04467 -0.00013 -0.00019 0.00029 0.00011 2.04477 + A22 2.23377 -0.00006 -0.00021 -0.00026 -0.00047 2.23330 + A23 2.20532 0.00031 -0.00351 -0.00017 -0.00368 2.20164 + A24 2.01708 -0.00010 -0.00032 -0.00002 -0.00033 2.01675 + A25 2.31326 -0.00031 -0.00370 -0.00102 -0.00472 2.30854 + A26 1.95278 0.00041 0.00406 0.00103 0.00509 1.95787 + A27 2.11499 0.00002 -0.00011 0.00016 0.00005 2.11504 + A28 2.09935 -0.00006 -0.00001 -0.00019 -0.00020 2.09914 + A29 2.06862 0.00004 0.00008 0.00002 0.00010 2.06872 + A30 2.10662 -0.00001 -0.00004 -0.00003 -0.00006 2.10656 + A31 2.08755 -0.00000 0.00001 -0.00010 -0.00009 2.08746 + A32 2.08897 0.00001 0.00002 0.00013 0.00015 2.08911 + A33 2.10785 -0.00003 -0.00007 0.00003 -0.00004 2.10781 + A34 2.08025 -0.00001 0.00003 -0.00002 0.00001 2.08027 + A35 2.09505 0.00004 0.00003 -0.00001 0.00002 2.09508 + A36 2.09947 -0.00000 -0.00001 0.00002 0.00001 2.09949 + A37 2.08794 0.00001 0.00002 0.00003 0.00005 2.08799 + A38 2.09577 -0.00000 -0.00001 -0.00005 -0.00006 2.09571 + A39 2.09805 0.00000 -0.00001 -0.00003 -0.00005 2.09800 + A40 2.08829 0.00001 0.00009 -0.00002 0.00007 2.08836 + A41 2.09682 -0.00001 -0.00007 0.00005 -0.00002 2.09680 + A42 2.08563 -0.00000 0.00004 -0.00001 0.00003 2.08565 + A43 2.09806 -0.00000 -0.00002 0.00001 -0.00001 2.09805 + A44 2.09948 0.00001 -0.00002 0.00000 -0.00001 2.09946 + A45 2.09360 -0.00004 -0.00004 -0.00005 -0.00009 2.09351 + A46 2.09851 -0.00002 -0.00044 -0.00006 -0.00050 2.09801 + A47 2.09093 0.00005 0.00041 0.00011 0.00053 2.09145 + A48 2.08192 0.00009 0.00035 -0.00032 0.00003 2.08196 + A49 2.15067 -0.00003 -0.00326 0.00117 -0.00209 2.14857 + A50 2.04955 -0.00006 0.00298 -0.00085 0.00213 2.05168 + A51 2.09708 -0.00008 -0.00022 0.00045 0.00024 2.09732 + A52 2.09765 0.00004 0.00057 -0.00072 -0.00014 2.09751 + A53 2.08817 0.00004 -0.00034 0.00023 -0.00010 2.08807 + A54 2.11657 -0.00003 -0.00030 -0.00016 -0.00045 2.11612 + A55 2.07915 -0.00000 -0.00001 -0.00002 -0.00002 2.07913 + A56 2.08722 0.00004 0.00025 0.00019 0.00045 2.08767 + A57 2.05695 0.00008 0.00055 -0.00024 0.00031 2.05726 + A58 2.11711 0.00018 0.00033 0.00173 0.00206 2.11917 + A59 2.10909 -0.00026 -0.00086 -0.00150 -0.00236 2.10673 + A60 2.12002 -0.00002 -0.00044 0.00034 -0.00009 2.11992 + A61 2.07754 0.00004 0.00060 -0.00002 0.00057 2.07811 + A62 2.08563 -0.00002 -0.00016 -0.00032 -0.00048 2.08515 + A63 1.84493 -0.00099 -0.00663 -0.00080 -0.00743 1.83750 + A64 1.94213 -0.00012 -0.00027 -0.00016 -0.00042 1.94170 + A65 1.93432 -0.00002 -0.00006 0.00038 0.00032 1.93464 + A66 1.93847 0.00018 0.00076 -0.00008 0.00068 1.93915 + A67 1.88120 0.00005 0.00098 -0.00003 0.00095 1.88214 + A68 1.88973 0.00002 0.00014 0.00027 0.00042 1.89014 + A69 1.87551 -0.00012 -0.00159 -0.00039 -0.00198 1.87352 + D1 0.01984 0.00000 -0.00059 0.00069 0.00010 0.01994 + D2 -3.13305 -0.00001 -0.00039 0.00023 -0.00016 -3.13321 + D3 -3.12569 0.00002 -0.00024 -0.00011 -0.00035 -3.12604 + D4 0.00459 0.00000 -0.00004 -0.00056 -0.00060 0.00399 + D5 -0.00257 0.00002 0.00058 -0.00119 -0.00061 -0.00318 + D6 3.13257 -0.00002 -0.00142 -0.00045 -0.00187 3.13070 + D7 -3.14026 0.00000 0.00024 -0.00040 -0.00017 -3.14043 + D8 -0.00511 -0.00004 -0.00176 0.00034 -0.00143 -0.00654 + D9 -0.00315 -0.00002 -0.00041 -0.00030 -0.00071 -0.00386 + D10 3.12961 -0.00002 0.00032 0.00033 0.00065 3.13025 + D11 -3.13345 -0.00001 -0.00061 0.00016 -0.00045 -3.13391 + D12 -0.00069 -0.00000 0.00011 0.00079 0.00090 0.00021 + D13 -0.02981 0.00002 0.00136 0.00040 0.00176 -0.02805 + D14 3.06700 -0.00003 0.00219 0.00005 0.00223 3.06923 + D15 3.12036 0.00002 0.00065 -0.00021 0.00045 3.12081 + D16 -0.06601 -0.00003 0.00149 -0.00056 0.00092 -0.06509 + D17 0.04800 -0.00001 -0.00139 -0.00094 -0.00232 0.04567 + D18 -3.08802 -0.00005 -0.00193 0.00274 0.00080 -3.08721 + D19 -3.04719 0.00006 -0.00219 -0.00059 -0.00279 -3.04998 + D20 0.09999 0.00002 -0.00273 0.00308 0.00034 0.10033 + D21 -2.75655 -0.00003 -0.00613 -0.00087 -0.00700 -2.76354 + D22 0.35785 0.00001 -0.00504 -0.00049 -0.00554 0.35231 + D23 0.33754 -0.00009 -0.00529 -0.00122 -0.00651 0.33104 + D24 -2.83124 -0.00005 -0.00420 -0.00085 -0.00505 -2.83629 + D25 -0.03245 -0.00002 0.00043 0.00135 0.00178 -0.03067 + D26 3.11562 0.00003 0.00243 0.00061 0.00305 3.11867 + D27 3.10380 0.00002 0.00095 -0.00217 -0.00123 3.10257 + D28 -0.03132 0.00006 0.00295 -0.00291 0.00004 -0.03128 + D29 2.55621 0.00014 0.00643 -0.00093 0.00549 2.56170 + D30 -0.58011 0.00010 0.00591 0.00254 0.00845 -0.57166 + D31 -0.43458 0.00007 -0.01043 0.00068 -0.00976 -0.44433 + D32 -3.08331 -0.00005 0.00224 -0.00054 0.00170 -3.08161 + D33 0.07147 -0.00001 -0.00333 0.00036 -0.00298 0.06849 + D34 2.26426 -0.00003 -0.00314 -0.00223 -0.00537 2.25889 + D35 -0.85399 0.00002 -0.00114 -0.00157 -0.00270 -0.85669 + D36 -0.88780 -0.00007 0.00127 -0.00297 -0.00170 -0.88950 + D37 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5.197280 6.363544 5.883983 4.723874 5.799378 + 33 C 5.235946 6.708478 6.670566 5.569170 5.629417 + 34 H 5.023949 6.683031 7.390750 6.712567 4.995984 + 35 H 3.174390 3.470842 3.820191 4.300139 3.616314 + 36 H 4.765524 5.222622 4.310755 3.699844 5.530519 + 37 H 6.127351 7.717415 7.630055 6.311020 6.493631 + 38 S 3.433617 4.473124 5.925551 6.296265 3.051395 + 39 C 6.419365 7.505352 6.600420 5.081334 7.128723 + 40 H 6.475272 7.325995 6.096038 4.553478 7.292734 + 41 H 7.302500 8.319101 7.481101 6.105705 7.944623 + 42 H 6.706288 8.002597 7.080090 5.265255 7.422176 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.384922 0.000000 + 13 O 2.817594 1.256288 0.000000 + 14 O 4.576732 1.242501 2.245508 0.000000 + 15 C 2.133455 5.358686 4.884508 6.476156 0.000000 + 16 C 3.118364 5.960989 5.727145 6.983999 1.340876 + 17 C 4.470754 7.430691 7.132637 8.442886 2.404318 + 18 C 5.498888 8.184946 7.966956 9.082754 3.548078 + 19 C 5.047260 8.256968 7.836724 9.354725 2.958073 + 20 C 6.750881 9.543588 9.271309 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4.132779 6.946058 + 40 H 6.534907 4.550867 5.408718 3.919116 7.576241 + 41 H 6.911623 5.631281 6.224146 5.215806 7.562467 + 42 H 5.937343 4.269991 4.753549 3.798508 6.981245 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499462 0.000000 + 18 C 2.525684 1.399273 0.000000 + 19 C 2.513126 1.397895 2.404264 0.000000 + 20 C 3.802207 2.423363 1.389241 2.776414 0.000000 + 21 H 2.732984 2.152798 1.084831 3.389602 2.144793 + 22 C 3.796336 2.424926 2.778266 1.391424 2.404318 + 23 H 2.705715 2.146848 3.386671 1.084482 3.860851 + 24 C 4.305043 2.806146 2.412860 2.411729 1.392808 + 25 H 4.668079 3.402305 2.144180 3.861316 1.084923 + 26 H 4.658479 3.403494 3.863131 2.146377 3.390362 + 27 H 5.389700 3.890849 3.395964 3.396041 2.153331 + 28 C 3.166961 4.178985 4.251815 5.476039 5.560749 + 29 C 2.851574 3.996974 4.216326 5.270408 5.579803 + 30 C 4.094964 5.276948 5.486259 6.506470 6.822028 + 31 C 5.214258 6.407430 6.526476 7.674355 7.847031 + 32 C 5.412815 6.544770 6.575971 7.836688 7.860270 + 33 C 4.520084 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8.761431 9.080625 3.391909 2.153638 1.084801 + 36 H 10.730959 10.880954 3.859543 3.390185 2.140076 + 37 H 9.174265 9.068409 2.138226 3.387377 3.854822 + 38 S 5.950186 6.328764 2.797770 1.781129 2.722147 + 39 C 11.335647 11.292758 3.806848 4.318225 3.810716 + 40 H 12.053799 12.095650 4.577620 4.826929 4.029786 + 41 H 11.686060 11.412204 4.218232 4.817255 4.383378 + 42 H 11.507337 11.559692 4.097727 4.817441 4.502155 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394383 0.000000 + 33 C 2.391015 1.396925 0.000000 + 34 H 3.858371 3.406840 2.145176 0.000000 + 35 H 2.144751 3.402524 3.853310 4.294194 0.000000 + 36 H 1.085780 2.149313 3.379967 4.944077 2.454896 + 37 H 3.378873 2.150273 1.086049 2.455494 4.939228 + 38 S 4.028842 4.592772 4.077259 2.965326 2.837258 + 39 C 2.529067 1.504753 2.522391 4.667068 4.672719 + 40 H 2.647581 2.156082 3.418240 5.525672 4.701633 + 41 H 3.160570 2.153229 2.934825 4.996250 5.247491 + 42 H 3.327050 2.155065 2.753117 4.809611 5.414274 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283239 0.000000 + 38 S 4.861353 4.935575 0.000000 + 39 C 2.736659 2.722013 6.097380 0.000000 + 40 H 2.409401 3.763084 6.566227 1.092230 0.000000 + 41 H 3.350676 2.953695 6.562254 1.095105 1.767783 + 42 H 3.619208 2.614640 6.582031 1.093287 1.771447 + 41 42 + 41 H 0.000000 + 42 H 1.763065 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.875769 -1.158312 3.041624 + 2 6 0 -3.190553 -0.742781 2.861066 + 3 6 0 -3.705214 -0.606496 1.578052 + 4 6 0 -2.928477 -0.874016 0.450002 + 5 6 0 -1.604478 -1.250507 0.662559 + 6 6 0 -1.073110 -1.413198 1.935571 + 7 1 0 -1.468464 -1.281804 4.039114 + 8 1 0 -3.818104 -0.535255 3.721104 + 9 1 0 -4.731407 -0.293582 1.422262 + 10 1 0 -0.045439 -1.727307 2.069435 + 11 53 0 -0.273712 -1.594036 -0.989402 + 12 6 0 -3.564520 -0.802732 -0.943371 + 13 8 0 -2.957486 -1.447108 -1.834745 + 14 8 0 -4.616442 -0.150774 -1.053919 + 15 6 0 1.780651 -1.095931 -0.701102 + 16 6 0 2.260919 -0.188422 0.161289 + 17 6 0 3.743635 0.029504 0.111816 + 18 6 0 4.283777 1.316243 0.009271 + 19 6 0 4.617438 -1.061352 0.136537 + 20 6 0 5.656835 1.503228 -0.089418 + 21 1 0 3.622045 2.175786 -0.003206 + 22 6 0 5.993047 -0.873723 0.044032 + 23 1 0 4.211520 -2.062029 0.236426 + 24 6 0 6.517977 0.408679 -0.071788 + 25 1 0 6.056197 2.507805 -0.181033 + 26 1 0 6.654944 -1.732965 0.069902 + 27 1 0 7.590268 0.556681 -0.141575 + 28 6 0 0.161179 1.983813 -0.788518 + 29 6 0 0.117303 1.648526 0.563790 + 30 6 0 -0.999788 2.002203 1.317872 + 31 6 0 -2.059357 2.676651 0.722596 + 32 6 0 -2.040421 2.999848 -0.633681 + 33 6 0 -0.912473 2.640056 -1.375087 + 34 1 0 1.023216 1.715567 -1.389533 + 35 1 0 -1.057562 1.731723 2.366822 + 36 1 0 -2.926140 2.934438 1.323554 + 37 1 0 -0.871082 2.877487 -2.434056 + 38 16 0 1.461426 0.842915 1.410398 + 39 6 0 -3.189675 3.721061 -1.284334 + 40 1 0 -4.076322 3.709516 -0.646610 + 41 1 0 -2.931914 4.766958 -1.481596 + 42 1 0 -3.449997 3.263249 -2.242414 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2625190 0.1131341 0.1014544 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3361.9228387594 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3361.8858214511 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3361.8804197067 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.17D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.87D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999792 -0.020259 0.000555 0.002212 Ang= -2.34 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38363328. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 890. + Iteration 1 A*A^-1 deviation from orthogonality is 5.21D-15 for 2479 127. + Iteration 1 A^-1*A deviation from unit magnitude is 1.35D-14 for 890. + Iteration 1 A^-1*A deviation from orthogonality is 3.26D-13 for 3067 2561. + Error on total polarization charges = 0.06435 + SCF Done: E(RwB97XD) = -8316.25184218 A.U. after 16 cycles + NFock= 16 Conv=0.32D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.39 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000027344 0.000050949 -0.000020909 + 2 6 0.000039943 -0.000066335 0.000006639 + 3 6 0.000062476 0.000070832 -0.000039871 + 4 6 -0.000165145 -0.000173375 -0.000123897 + 5 6 0.000035201 0.000111537 0.000191177 + 6 6 -0.000187719 -0.000159739 -0.000202165 + 7 1 -0.000004478 -0.000010899 0.000003112 + 8 1 0.000002212 0.000027472 0.000003752 + 9 1 -0.000015361 -0.000025144 -0.000012904 + 10 1 -0.000094284 -0.000007003 0.000038234 + 11 53 0.000074010 -0.000004483 0.000057369 + 12 6 0.000014784 -0.000053170 -0.000004343 + 13 8 0.000012544 0.000012243 -0.000035122 + 14 8 0.000059860 0.000111602 0.000180332 + 15 6 0.000062297 -0.000152222 0.000078359 + 16 6 0.000022788 0.000170340 -0.000029845 + 17 6 0.000056944 -0.000053838 -0.000070992 + 18 6 -0.000020996 -0.000008630 0.000012575 + 19 6 -0.000027332 0.000005198 0.000002436 + 20 6 0.000002879 -0.000002147 0.000025618 + 21 1 -0.000020243 0.000017026 0.000026016 + 22 6 0.000007643 -0.000007827 0.000016710 + 23 1 -0.000008411 0.000000590 -0.000011120 + 24 6 -0.000013301 0.000017878 0.000002537 + 25 1 0.000000209 0.000005456 0.000000873 + 26 1 -0.000004152 0.000004549 -0.000003486 + 27 1 -0.000000562 0.000006121 -0.000001951 + 28 6 0.000022539 0.000042007 -0.000086488 + 29 6 -0.000047107 0.000113283 0.000141107 + 30 6 0.000088871 -0.000026660 0.000038420 + 31 6 -0.000012746 0.000163965 0.000042363 + 32 6 -0.000071041 -0.000048964 -0.000057124 + 33 6 0.000029131 -0.000015638 -0.000051272 + 34 1 -0.000008529 -0.000043842 -0.000058159 + 35 1 -0.000039143 -0.000036336 0.000032046 + 36 1 -0.000002439 -0.000026262 -0.000040463 + 37 1 -0.000005125 -0.000037607 -0.000036201 + 38 16 0.000086085 0.000100456 -0.000053503 + 39 6 0.000018105 -0.000060653 0.000057394 + 40 1 0.000001943 0.000002444 -0.000021978 + 41 1 0.000027538 0.000028650 0.000032977 + 42 1 -0.000007231 -0.000041824 -0.000028256 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000202165 RMS 0.000065739 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001130364 RMS 0.000153885 + Search for a local minimum. + Step number 78 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 51 53 54 + 56 57 58 60 61 + 63 65 67 66 68 + 64 69 70 71 72 + 73 74 75 76 77 + 78 + DE= 3.02D-05 DEPred=-1.21D-05 R=-2.49D+00 + Trust test=-2.49D+00 RLast= 1.11D-01 DXMaxT set to 5.00D-02 + ITU= -1 1 -1 -1 1 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 + ITU= 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 + ITU= 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 + ITU= 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00005 0.00309 0.00524 0.00750 0.01025 + Eigenvalues --- 0.01179 0.01494 0.01669 0.01718 0.01733 + Eigenvalues --- 0.01762 0.01845 0.01909 0.01935 0.02018 + Eigenvalues --- 0.02152 0.02213 0.02226 0.02373 0.02409 + Eigenvalues --- 0.02448 0.02512 0.02543 0.02574 0.02673 + Eigenvalues --- 0.02698 0.02729 0.02804 0.02865 0.02882 + Eigenvalues --- 0.02941 0.02982 0.03619 0.04924 0.05413 + Eigenvalues --- 0.05672 0.06992 0.09951 0.10550 0.10690 + Eigenvalues --- 0.11045 0.11192 0.11352 0.11530 0.11592 + Eigenvalues --- 0.11725 0.11873 0.12129 0.12229 0.12257 + Eigenvalues --- 0.12274 0.12466 0.12507 0.12590 0.13624 + Eigenvalues --- 0.13912 0.15448 0.16477 0.16907 0.17983 + Eigenvalues --- 0.18417 0.18668 0.18867 0.19201 0.19343 + Eigenvalues --- 0.19452 0.19484 0.19859 0.20223 0.20479 + Eigenvalues --- 0.20825 0.21450 0.23461 0.24413 0.25785 + Eigenvalues --- 0.27483 0.28147 0.29165 0.31208 0.31872 + Eigenvalues --- 0.32735 0.33551 0.34059 0.34529 0.35116 + Eigenvalues --- 0.35831 0.36040 0.36057 0.36098 0.36119 + Eigenvalues --- 0.36158 0.36256 0.36275 0.36328 0.36459 + Eigenvalues --- 0.36499 0.36619 0.37070 0.39502 0.41787 + Eigenvalues --- 0.42221 0.42324 0.42627 0.42811 0.44645 + Eigenvalues --- 0.47084 0.47456 0.47765 0.47815 0.48029 + Eigenvalues --- 0.48392 0.51033 0.51659 0.51811 0.52479 + Eigenvalues --- 0.55235 0.58832 0.74654 0.81556 3.02873 + Eigenvalue 1 is 5.44D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.41973 -0.41728 -0.40549 -0.39919 -0.39674 + D93 D76 D77 D31 D30 + 1 -0.38495 0.07455 0.05614 0.05113 -0.02786 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 + RFO step: Lambda=-3.18054070D-05. + DIIS inversion failure, remove point 10. + RFO-DIIS uses 9 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 6 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.16836 0.65781 0.00000 0.00000 0.09212 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.08172 0.00000 + Iteration 1 RMS(Cart)= 0.05446209 RMS(Int)= 0.00090108 + Iteration 2 RMS(Cart)= 0.00135981 RMS(Int)= 0.00000431 + Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000423 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62796 -0.00009 0.00004 -0.00028 -0.00023 2.62772 + R2 2.62705 -0.00007 -0.00014 -0.00006 -0.00020 2.62685 + R3 2.04940 0.00000 0.00001 0.00003 0.00004 2.04944 + R4 2.62500 -0.00001 -0.00002 0.00001 -0.00001 2.62499 + R5 2.04977 -0.00001 -0.00002 0.00001 -0.00002 2.04975 + R6 2.63709 -0.00006 0.00004 0.00024 0.00028 2.63737 + R7 2.04864 0.00001 -0.00000 0.00019 0.00019 2.04883 + R8 2.63201 0.00005 -0.00001 0.00058 0.00057 2.63259 + R9 2.89759 -0.00011 -0.00037 0.00033 -0.00004 2.89755 + R10 2.62487 -0.00015 -0.00008 -0.00065 -0.00072 2.62415 + R11 4.06090 0.00011 -0.00023 -0.00016 -0.00039 4.06051 + R12 2.04640 -0.00009 -0.00012 -0.00020 -0.00032 2.04608 + R13 4.03165 0.00016 -0.00122 0.00021 -0.00101 4.03064 + R14 2.37404 0.00004 0.00035 -0.00099 -0.00064 2.37339 + R15 2.34799 0.00003 0.00001 0.00085 0.00086 2.34885 + R16 2.53389 0.00006 -0.00010 -0.00065 -0.00075 2.53314 + R17 2.83357 -0.00003 0.00064 -0.00120 -0.00056 2.83301 + R18 3.41362 -0.00005 0.00006 -0.00287 -0.00281 3.41081 + R19 2.64424 0.00001 0.00012 -0.00013 -0.00001 2.64424 + R20 2.64164 -0.00004 0.00001 -0.00038 -0.00037 2.64127 + R21 2.62529 -0.00002 0.00001 -0.00013 -0.00013 2.62516 + R22 2.05003 0.00003 0.00000 0.00018 0.00019 2.05022 + R23 2.62941 0.00002 -0.00001 0.00006 0.00005 2.62946 + R24 2.04937 0.00001 -0.00000 0.00006 0.00005 2.04943 + R25 2.63203 -0.00001 -0.00003 0.00002 -0.00001 2.63202 + R26 2.05021 0.00001 -0.00001 0.00002 0.00001 2.05022 + R27 2.62768 0.00003 -0.00001 0.00015 0.00013 2.62782 + R28 2.05022 -0.00000 -0.00001 -0.00001 -0.00002 2.05020 + R29 2.04979 0.00000 0.00000 0.00000 0.00000 2.04980 + R30 2.63417 0.00009 -0.00065 -0.00003 -0.00068 2.63349 + R31 2.62356 -0.00002 0.00084 0.00028 0.00112 2.62467 + R32 2.04953 0.00002 -0.00011 0.00004 -0.00007 2.04946 + R33 2.63318 -0.00000 0.00070 0.00063 0.00133 2.63451 + R34 3.36585 0.00000 -0.00108 0.00063 -0.00046 3.36539 + R35 2.62660 0.00002 -0.00074 -0.00001 -0.00075 2.62585 + R36 2.04998 0.00005 -0.00001 0.00064 0.00063 2.05061 + R37 2.63500 -0.00004 0.00086 -0.00051 0.00035 2.63536 + R38 2.05183 -0.00002 0.00006 -0.00012 -0.00006 2.05176 + R39 2.63981 0.00006 -0.00084 -0.00050 -0.00134 2.63847 + R40 2.84357 -0.00008 -0.00001 -0.00033 -0.00034 2.84323 + R41 2.05233 0.00000 -0.00003 -0.00002 -0.00005 2.05229 + R42 2.06402 -0.00001 0.00010 0.00011 0.00021 2.06422 + R43 2.06945 0.00004 0.00015 0.00047 0.00062 2.07007 + R44 2.06601 0.00002 -0.00027 -0.00030 -0.00057 2.06545 + A1 2.09135 -0.00001 0.00003 -0.00045 -0.00042 2.09093 + A2 2.10427 0.00000 -0.00011 0.00007 -0.00004 2.10423 + A3 2.08756 0.00001 0.00008 0.00039 0.00047 2.08802 + A4 2.09385 -0.00003 0.00015 -0.00061 -0.00045 2.09339 + A5 2.09579 0.00002 -0.00007 0.00037 0.00029 2.09609 + A6 2.09349 0.00001 -0.00008 0.00023 0.00016 2.09365 + A7 2.11951 0.00003 -0.00019 0.00086 0.00068 2.12019 + A8 2.10803 -0.00001 -0.00015 -0.00035 -0.00050 2.10753 + A9 2.05561 -0.00002 0.00033 -0.00050 -0.00017 2.05545 + A10 2.04605 -0.00002 -0.00009 -0.00008 -0.00017 2.04588 + A11 2.08837 -0.00014 0.00032 -0.00200 -0.00168 2.08669 + A12 2.14786 0.00017 -0.00024 0.00191 0.00167 2.14953 + A13 2.13551 -0.00006 0.00024 -0.00124 -0.00101 2.13451 + A14 2.11130 0.00005 0.00030 -0.00003 0.00027 2.11158 + A15 2.03634 0.00001 -0.00053 0.00128 0.00075 2.03709 + A16 2.07924 0.00009 -0.00020 0.00161 0.00141 2.08066 + A17 2.09759 -0.00008 0.00030 -0.00043 -0.00013 2.09745 + A18 2.10633 -0.00001 -0.00009 -0.00121 -0.00131 2.10502 + A19 2.04329 0.00110 -0.00158 0.01314 0.01156 2.05485 + A20 2.00477 0.00014 -0.00024 0.00043 0.00018 2.00496 + A21 2.04477 -0.00025 -0.00018 -0.00180 -0.00198 2.04279 + A22 2.23330 0.00011 0.00039 0.00142 0.00181 2.23511 + A23 2.20164 0.00062 0.00271 0.00260 0.00531 2.20695 + A24 2.01675 -0.00006 0.00019 -0.00059 -0.00040 2.01635 + A25 2.30854 0.00032 0.00388 -0.00732 -0.00344 2.30509 + A26 1.95787 -0.00026 -0.00409 0.00790 0.00381 1.96168 + A27 2.11504 -0.00015 0.00001 -0.00143 -0.00142 2.11362 + A28 2.09914 0.00011 0.00013 0.00048 0.00061 2.09975 + A29 2.06872 0.00004 -0.00009 0.00088 0.00079 2.06951 + A30 2.10656 0.00000 0.00006 -0.00051 -0.00044 2.10611 + A31 2.08746 -0.00000 0.00003 0.00031 0.00034 2.08780 + A32 2.08911 -0.00000 -0.00009 0.00019 0.00011 2.08922 + A33 2.10781 -0.00004 0.00002 -0.00052 -0.00051 2.10730 + A34 2.08027 0.00001 0.00008 -0.00074 -0.00067 2.07960 + A35 2.09508 0.00003 -0.00010 0.00128 0.00119 2.09627 + A36 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4.881809 + 14 O 4.802376 6.091655 4.855549 2.483377 5.753402 + 15 C 3.924744 5.780133 7.176071 6.902878 3.412356 + 16 C 4.001037 5.525431 7.080500 7.121988 3.402134 + 17 C 5.389206 6.710477 8.436143 8.599179 4.663286 + 18 C 6.340710 7.526665 9.123350 9.268704 5.716727 + 19 C 6.036750 7.314560 9.241850 9.499178 5.162038 + 20 C 7.643640 8.744045 10.443774 10.654867 6.946891 + 21 H 6.230842 7.376872 8.751213 8.816029 5.763028 + 22 C 7.394526 8.561591 10.547762 10.857864 6.498768 + 23 H 5.656784 6.974289 8.959566 9.234698 4.727409 + 24 C 8.109724 9.213861 11.100593 11.387217 7.288915 + 25 H 8.434520 9.463628 11.064067 11.255984 7.800404 + 26 H 8.024955 9.155317 11.234063 11.594668 7.073729 + 27 H 9.175287 10.223698 12.147537 12.467123 8.335593 + 28 C 4.466593 5.986504 6.445832 5.761290 4.640212 + 29 C 3.534969 4.772322 5.467219 5.286380 3.672269 + 30 C 3.460085 4.235485 4.464281 4.416459 3.899092 + 31 C 4.342858 5.112124 4.657136 4.051525 4.988271 + 32 C 5.134321 6.264048 5.769444 4.642007 5.746305 + 33 C 5.162467 6.617864 6.559908 5.463779 5.571481 + 34 H 4.960697 6.625970 7.317127 6.626836 4.946953 + 35 H 3.202608 3.442502 3.850418 4.397412 3.615926 + 36 H 4.741034 5.132849 4.238233 3.734586 5.497525 + 37 H 6.041048 7.618767 7.499967 6.170124 6.427971 + 38 S 3.440656 4.478569 5.943299 6.319129 3.048344 + 39 C 6.351009 7.391340 6.458315 4.971326 7.072333 + 40 H 6.370939 7.183140 5.918276 4.393316 7.202522 + 41 H 7.222987 8.171063 7.294239 5.970265 7.880824 + 42 H 6.684430 7.943554 7.002292 5.216217 7.406939 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387943 0.000000 + 13 O 2.829892 1.255946 0.000000 + 14 O 4.576001 1.242957 2.246602 0.000000 + 15 C 2.132921 5.355855 4.890225 6.463697 0.000000 + 16 C 3.121453 5.967313 5.742272 6.979781 1.340477 + 17 C 4.471415 7.431195 7.140762 8.430656 2.403430 + 18 C 5.499623 8.176030 7.971264 9.057185 3.547243 + 19 C 5.045540 8.261381 7.842308 9.348360 2.956427 + 20 C 6.750385 9.531861 9.271452 10.420421 4.705758 + 21 H 5.512108 7.822932 7.736566 8.593534 3.818190 + 22 C 6.389800 9.608651 9.164978 10.677896 4.282078 + 23 H 4.669102 7.975566 7.493756 9.126953 2.775091 + 24 C 7.138080 10.184780 9.813974 11.167996 5.008669 + 25 H 7.585964 10.186451 9.979818 10.996507 5.615071 + 26 H 7.007516 10.314601 9.804144 11.428937 4.974397 + 27 H 8.194309 11.256367 10.865667 12.234619 6.064351 + 28 C 3.587132 4.603277 4.733364 5.172281 3.462015 + 29 C 3.633916 4.690250 5.017994 5.321419 3.453539 + 30 C 4.384186 4.497609 5.157350 4.896820 4.647694 + 31 C 4.983497 4.208553 5.027047 4.264507 5.586877 + 32 C 4.956129 4.101763 4.735836 4.062395 5.607906 + 33 C 4.286026 4.299828 4.572140 4.557300 4.643640 + 34 H 3.517054 5.165334 5.040437 5.849156 2.946928 + 35 H 4.857431 4.981152 5.720550 5.395446 5.078250 + 36 H 5.797253 4.524759 5.523620 4.356793 6.544609 + 37 H 4.699844 4.681977 4.770048 4.863804 5.059150 + 38 S 3.837241 5.808731 5.969493 6.646633 2.880453 + 39 C 6.095180 4.539309 5.243300 4.091164 6.955185 + 40 H 6.513664 4.483746 5.387009 3.827253 7.557259 + 41 H 6.961088 5.626031 6.286344 5.175685 7.597052 + 42 H 5.990485 4.304180 4.838410 3.803612 6.996632 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499166 0.000000 + 18 C 2.524409 1.399269 0.000000 + 19 C 2.513138 1.397699 2.404658 0.000000 + 20 C 3.800980 2.422995 1.389174 2.776712 0.000000 + 21 H 2.731511 2.153083 1.084931 3.390045 2.144880 + 22 C 3.795996 2.424427 2.778431 1.391451 2.404483 + 23 H 2.705364 2.146285 3.386713 1.084511 3.861195 + 24 C 4.304103 2.805522 2.412788 2.411830 1.392805 + 25 H 4.666860 3.402115 2.144239 3.861621 1.084928 + 26 H 4.658554 3.403141 3.863293 2.146493 3.390415 + 27 H 5.388755 3.890227 3.395842 3.396128 2.153248 + 28 C 3.157328 4.176321 4.257037 5.469630 5.566851 + 29 C 2.852394 3.994691 4.208776 5.269709 5.571624 + 30 C 4.103535 5.274899 5.468932 6.510010 6.801570 + 31 C 5.220590 6.404112 6.508577 7.676068 7.825271 + 32 C 5.413820 6.541780 6.566377 7.835177 7.848470 + 33 C 4.514511 5.539146 5.540053 6.819053 6.792137 + 34 H 2.729587 3.533570 3.592805 4.780405 4.841984 + 35 H 4.438156 5.571150 5.832402 6.715602 7.127785 + 36 H 6.174376 7.371887 7.482922 8.622409 8.787614 + 37 H 5.083677 5.988859 5.924175 7.220473 7.083019 + 38 S 1.804921 2.750842 3.189525 3.901310 4.507746 + 39 C 6.863987 7.975385 7.946166 9.264383 9.184607 + 40 H 7.472835 8.667811 8.716389 9.936966 9.992080 + 41 H 7.381456 8.355340 8.144408 9.692890 9.299639 + 42 H 7.094180 8.216252 8.251019 9.448492 9.476941 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863344 0.000000 + 23 H 4.285241 2.150869 0.000000 + 24 C 3.393270 1.390582 3.394579 0.000000 + 25 H 2.463382 3.389677 4.946104 2.151989 0.000000 + 26 H 4.948207 1.084921 2.472407 2.150640 4.290065 + 27 H 4.288069 2.152174 4.292202 1.084706 2.482008 + 28 C 3.565271 6.543946 5.803746 6.589706 5.959930 + 29 C 3.578751 6.412534 5.536550 6.544592 6.036794 + 30 C 4.784183 7.664786 6.708873 7.796195 7.203284 + 31 C 5.723808 8.821799 7.884776 8.892593 8.138032 + 32 C 5.744230 8.939661 8.092177 8.950398 8.109215 + 33 C 4.765711 7.873473 7.129831 7.866360 7.076802 + 34 H 3.020405 5.782030 5.178828 5.812030 5.272262 + 35 H 5.231945 7.867082 6.855426 8.052526 7.559841 + 36 H 6.691984 9.777461 8.795446 9.856344 9.078890 + 37 H 5.174293 8.202030 7.557361 8.145770 7.313347 + 38 S 2.908961 5.037031 4.168997 5.290411 5.143887 + 39 C 7.087436 10.349101 9.517633 10.318084 9.372255 + 40 H 7.874619 11.075479 10.123405 11.105127 10.213727 + 41 H 7.204129 10.684660 10.052399 10.512811 9.360537 + 42 H 7.453357 10.539534 9.657322 10.556556 9.699130 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482226 0.000000 + 28 C 7.525890 7.595034 0.000000 + 29 C 7.375444 7.578621 1.393582 0.000000 + 30 C 8.609343 8.816652 2.405865 1.394124 0.000000 + 31 C 9.787230 9.899751 2.773535 2.412037 1.389540 + 32 C 9.921656 9.937175 2.429581 2.813272 2.426631 + 33 C 8.853882 8.840526 1.388917 2.408942 2.769427 + 34 H 6.755530 6.799200 1.084528 2.154241 3.392697 + 35 H 8.766929 9.062193 3.393378 2.155700 1.085137 + 36 H 10.731313 10.858359 3.859178 3.389750 2.139303 + 37 H 9.167454 9.074980 2.138666 3.387305 3.855360 + 38 S 5.952428 6.332363 2.799638 1.780888 2.719821 + 39 C 11.332726 11.280147 3.807534 4.317820 3.809820 + 40 H 12.043022 12.089877 4.568937 4.826605 4.039402 + 41 H 11.705236 11.422108 4.251733 4.813718 4.346116 + 42 H 11.491364 11.516905 4.076175 4.819731 4.525158 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394570 0.000000 + 33 C 2.390563 1.396217 0.000000 + 34 H 3.858006 3.406438 2.145423 0.000000 + 35 H 2.144151 3.402726 3.854176 4.296142 0.000000 + 36 H 1.085746 2.149332 3.379330 4.943660 2.453236 + 37 H 3.378515 2.149685 1.086025 2.455554 4.940029 + 38 S 4.026565 4.592346 4.078830 2.969400 2.835117 + 39 C 2.527787 1.504571 2.522903 4.667784 4.670981 + 40 H 2.663045 2.156209 3.405796 5.512289 4.714910 + 41 H 3.110852 2.152460 2.984330 5.047865 5.192906 + 42 H 3.355904 2.154987 2.718793 4.775462 5.447533 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.282669 0.000000 + 38 S 4.858294 4.937832 0.000000 + 39 C 2.734455 2.723457 6.096696 0.000000 + 40 H 2.438542 3.742859 6.565510 1.092339 0.000000 + 41 H 3.268604 3.044526 6.558176 1.095433 1.766752 + 42 H 3.665414 2.548096 6.584283 1.092987 1.771748 + 41 42 + 41 H 0.000000 + 42 H 1.764335 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.939473 -0.966518 3.066595 + 2 6 0 -3.247858 -0.557046 2.834124 + 3 6 0 -3.735574 -0.498614 1.534788 + 4 6 0 -2.937567 -0.836946 0.440933 + 5 6 0 -1.620429 -1.207142 0.703311 + 6 6 0 -1.117637 -1.295134 1.994736 + 7 1 0 -1.553085 -1.030474 4.077928 + 8 1 0 -3.891446 -0.293745 3.666588 + 9 1 0 -4.756938 -0.191911 1.339283 + 10 1 0 -0.095119 -1.606056 2.168259 + 11 53 0 -0.259457 -1.661270 -0.896240 + 12 6 0 -3.548130 -0.850103 -0.965515 + 13 8 0 -2.939864 -1.566327 -1.798844 + 14 8 0 -4.584186 -0.185456 -1.138070 + 15 6 0 1.790177 -1.131463 -0.636129 + 16 6 0 2.270037 -0.182378 0.179869 + 17 6 0 3.750584 0.042313 0.109209 + 18 6 0 4.279666 1.327420 -0.053662 + 19 6 0 4.632158 -1.040401 0.173383 + 20 6 0 5.650336 1.519642 -0.172478 + 21 1 0 3.611318 2.180922 -0.097491 + 22 6 0 6.005517 -0.846962 0.061126 + 23 1 0 4.233344 -2.038587 0.317387 + 24 6 0 6.519681 0.432955 -0.115408 + 25 1 0 6.041629 2.522066 -0.310698 + 26 1 0 6.674218 -1.699427 0.117649 + 27 1 0 7.590155 0.585440 -0.201556 + 28 6 0 0.139241 1.903434 -0.858311 + 29 6 0 0.123183 1.665603 0.514733 + 30 6 0 -0.973056 2.084527 1.267292 + 31 6 0 -2.036890 2.730445 0.649337 + 32 6 0 -2.045137 2.958871 -0.726374 + 33 6 0 -0.940297 2.531859 -1.465572 + 34 1 0 0.982731 1.580673 -1.458771 + 35 1 0 -1.012156 1.887736 2.333719 + 36 1 0 -2.887209 3.039680 1.249483 + 37 1 0 -0.921721 2.691813 -2.539593 + 38 16 0 1.468351 0.891942 1.388537 + 39 6 0 -3.198293 3.655129 -1.396588 + 40 1 0 -4.104252 3.595527 -0.789224 + 41 1 0 -2.972786 4.715227 -1.555689 + 42 1 0 -3.410105 3.214681 -2.374219 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2631784 0.1132205 0.1011110 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3361.5430712607 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3361.5060009044 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3361.5005866790 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.20D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 9.06D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999737 0.022875 0.001635 -0.000318 Ang= 2.63 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37828803. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2519. + Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2530 2321. + Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3551. + Iteration 1 A^-1*A deviation from orthogonality is 6.98D-15 for 3037 2530. + Error on total polarization charges = 0.06425 + SCF Done: E(RwB97XD) = -8316.25187557 A.U. after 16 cycles + NFock= 16 Conv=0.28D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000045527 -0.000189972 -0.000068448 + 2 6 -0.000018237 0.000028023 -0.000059300 + 3 6 -0.000015913 0.000240958 0.000124127 + 4 6 -0.000048128 -0.000289950 0.000085111 + 5 6 -0.000381605 0.000015735 -0.000126956 + 6 6 0.000262481 -0.000102477 0.000356660 + 7 1 0.000031744 0.000016632 -0.000026058 + 8 1 -0.000005704 -0.000003574 -0.000001227 + 9 1 0.000074379 -0.000001680 0.000009886 + 10 1 0.000057523 -0.000068832 0.000039364 + 11 53 0.000054296 0.000054865 -0.000310121 + 12 6 -0.000077907 0.000279887 0.000410786 + 13 8 -0.000098788 0.000052830 -0.000105773 + 14 8 0.000166077 -0.000327771 -0.000420705 + 15 6 -0.000005291 -0.000009697 -0.000106024 + 16 6 -0.000175526 -0.000250931 -0.000183652 + 17 6 -0.000072470 0.000178114 0.000080241 + 18 6 0.000045486 -0.000040920 0.000025929 + 19 6 -0.000014166 0.000036402 -0.000057365 + 20 6 0.000036473 0.000030286 0.000023531 + 21 1 -0.000004077 -0.000038534 0.000001494 + 22 6 0.000000016 0.000050447 -0.000092432 + 23 1 0.000104265 -0.000035623 0.000068941 + 24 6 -0.000002948 -0.000085330 0.000058918 + 25 1 -0.000012234 0.000007684 -0.000010446 + 26 1 -0.000003754 -0.000011097 0.000002332 + 27 1 0.000001261 -0.000010470 0.000003192 + 28 6 0.000133061 0.000029061 0.000260168 + 29 6 -0.000074021 -0.000209965 -0.000269090 + 30 6 -0.000244254 0.000171517 -0.000034315 + 31 6 0.000080092 -0.000256119 0.000278344 + 32 6 0.000067069 0.000258402 -0.000295785 + 33 6 -0.000061662 0.000029268 0.000090322 + 34 1 0.000006705 -0.000037137 0.000021300 + 35 1 0.000122915 0.000143376 -0.000171734 + 36 1 -0.000044557 0.000011099 0.000020637 + 37 1 0.000026355 -0.000022760 0.000014420 + 38 16 0.000219814 0.000306529 0.000295671 + 39 6 -0.000029104 0.000026352 0.000004891 + 40 1 0.000009167 0.000003381 0.000046968 + 41 1 -0.000036625 -0.000023141 -0.000014408 + 42 1 -0.000026683 0.000045133 0.000030605 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000420705 RMS 0.000139634 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001325388 RMS 0.000216764 + Search for a local minimum. + Step number 79 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 17 58 60 61 63 + 67 66 64 69 70 + 71 72 73 74 75 + 76 77 78 79 + DE= -3.34D-05 DEPred=-1.95D-05 R= 1.72D+00 + TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 8.4090D-02 9.4036D-01 + Trust test= 1.72D+00 RLast= 3.13D-01 DXMaxT set to 8.41D-02 + ITU= 1 -1 1 -1 -1 1 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 + ITU= -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 + ITU= -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 + ITU= 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00013 0.00424 0.00515 0.00726 0.01009 + Eigenvalues --- 0.01319 0.01535 0.01675 0.01733 0.01756 + Eigenvalues --- 0.01764 0.01809 0.01851 0.01919 0.01973 + Eigenvalues --- 0.02088 0.02156 0.02236 0.02349 0.02396 + Eigenvalues --- 0.02413 0.02496 0.02546 0.02581 0.02695 + Eigenvalues --- 0.02700 0.02791 0.02797 0.02879 0.02895 + Eigenvalues --- 0.02955 0.03013 0.03591 0.04756 0.05588 + Eigenvalues --- 0.05721 0.07252 0.10486 0.10562 0.10707 + Eigenvalues --- 0.11091 0.11133 0.11243 0.11386 0.11602 + Eigenvalues --- 0.11801 0.12042 0.12142 0.12230 0.12242 + Eigenvalues --- 0.12273 0.12468 0.12537 0.12557 0.13441 + Eigenvalues --- 0.14029 0.15487 0.16621 0.16967 0.18249 + Eigenvalues --- 0.18643 0.18718 0.18852 0.19187 0.19349 + Eigenvalues --- 0.19450 0.19501 0.19596 0.20121 0.20430 + Eigenvalues --- 0.21006 0.21555 0.23514 0.24438 0.26168 + Eigenvalues --- 0.27108 0.28060 0.29020 0.31082 0.31866 + Eigenvalues --- 0.32693 0.33423 0.33854 0.34118 0.34805 + Eigenvalues --- 0.35767 0.36020 0.36066 0.36109 0.36132 + Eigenvalues --- 0.36158 0.36230 0.36262 0.36321 0.36415 + Eigenvalues --- 0.36495 0.36528 0.37030 0.39370 0.40853 + Eigenvalues --- 0.41845 0.42296 0.42407 0.42630 0.42841 + Eigenvalues --- 0.46543 0.47351 0.47719 0.47785 0.47870 + Eigenvalues --- 0.48043 0.49436 0.51615 0.51762 0.52394 + Eigenvalues --- 0.55027 0.58485 0.73901 0.81504 2.73555 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 + RFO step: Lambda=-4.05957572D-05. + DidBck=T Rises=F RFO-DIIS coefs: -0.00009 0.53081 -0.41180 0.02532 0.61869 + RFO-DIIS coefs: 1.91347 -2.00000 0.20167 0.34936 -0.22743 + Iteration 1 RMS(Cart)= 0.08974657 RMS(Int)= 0.00130926 + Iteration 2 RMS(Cart)= 0.00285001 RMS(Int)= 0.00000531 + Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000519 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62772 0.00008 0.00012 -0.00008 0.00005 2.62778 + R2 2.62685 -0.00003 0.00024 0.00004 0.00028 2.62712 + R3 2.04944 -0.00002 -0.00005 -0.00000 -0.00005 2.04939 + R4 2.62499 0.00000 0.00007 0.00004 0.00010 2.62509 + R5 2.04975 0.00000 0.00000 0.00000 0.00001 2.04975 + R6 2.63737 -0.00003 -0.00035 -0.00005 -0.00040 2.63697 + R7 2.04883 -0.00007 -0.00020 0.00000 -0.00020 2.04863 + R8 2.63259 -0.00005 -0.00049 -0.00012 -0.00061 2.63198 + R9 2.89755 0.00010 0.00007 -0.00015 -0.00007 2.89747 + R10 2.62415 0.00045 0.00062 -0.00016 0.00046 2.62460 + R11 4.06051 0.00030 0.00050 -0.00045 0.00005 4.06056 + R12 2.04608 0.00007 0.00032 -0.00013 0.00018 2.04627 + R13 4.03064 0.00015 0.00445 0.00086 0.00531 4.03595 + R14 2.37339 0.00004 0.00070 0.00001 0.00071 2.37411 + R15 2.34885 -0.00037 -0.00082 -0.00006 -0.00088 2.34797 + R16 2.53314 0.00032 0.00110 0.00009 0.00119 2.53433 + R17 2.83301 0.00009 0.00051 -0.00020 0.00032 2.83333 + R18 3.41081 0.00026 0.00358 -0.00047 0.00312 3.41393 + R19 2.64424 -0.00002 0.00011 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A29 2.06951 -0.00007 -0.00087 0.00013 -0.00074 2.06877 + A30 2.10611 0.00004 0.00051 -0.00005 0.00046 2.10657 + A31 2.08780 -0.00005 -0.00028 0.00000 -0.00027 2.08753 + A32 2.08922 0.00001 -0.00024 0.00005 -0.00018 2.08904 + A33 2.10730 0.00004 0.00053 -0.00010 0.00042 2.10773 + A34 2.07960 0.00007 0.00060 0.00005 0.00065 2.08025 + A35 2.09627 -0.00011 -0.00114 0.00005 -0.00108 2.09518 + A36 2.09947 -0.00001 0.00000 -0.00003 -0.00003 2.09944 + A37 2.08818 -0.00000 -0.00020 0.00003 -0.00017 2.08801 + A38 2.09554 0.00002 0.00019 0.00001 0.00020 2.09574 + A39 2.09802 0.00001 0.00001 0.00002 0.00003 2.09805 + A40 2.08853 -0.00001 -0.00013 -0.00002 -0.00015 2.08837 + A41 2.09662 0.00001 0.00012 -0.00000 0.00012 2.09674 + A42 2.08580 0.00000 -0.00017 0.00004 -0.00014 2.08567 + A43 2.09791 0.00001 0.00013 -0.00001 0.00012 2.09803 + A44 2.09945 -0.00001 0.00004 -0.00002 0.00002 2.09947 + A45 2.09328 0.00006 0.00024 -0.00005 0.00021 2.09350 + A46 2.09864 -0.00007 -0.00081 -0.00007 -0.00087 2.09777 + A47 2.09104 0.00001 0.00053 0.00011 0.00065 2.09168 + A48 2.08246 -0.00010 -0.00014 0.00006 -0.00007 2.08239 + A49 2.15180 -0.00004 -0.00630 0.00042 -0.00588 2.14591 + A50 2.04837 0.00013 0.00603 -0.00048 0.00555 2.05391 + A51 2.09628 0.00018 0.00071 -0.00008 0.00064 2.09693 + A52 2.09941 -0.00022 -0.00178 0.00001 -0.00176 2.09765 + A53 2.08721 0.00004 0.00103 0.00007 0.00111 2.08832 + A54 2.11691 -0.00007 -0.00090 0.00006 -0.00083 2.11608 + A55 2.07850 0.00006 0.00064 -0.00001 0.00063 2.07913 + A56 2.08747 0.00002 0.00025 -0.00005 0.00020 2.08768 + A57 2.05725 -0.00011 0.00045 -0.00005 0.00041 2.05766 + A58 2.11737 -0.00011 0.00180 0.00000 0.00181 2.11918 + A59 2.10852 0.00022 -0.00224 0.00005 -0.00219 2.10633 + A60 2.11993 0.00004 -0.00047 0.00007 -0.00039 2.11954 + A61 2.07800 -0.00005 0.00059 -0.00010 0.00049 2.07848 + A62 2.08526 0.00001 -0.00011 0.00002 -0.00010 2.08516 + A63 1.83952 0.00046 -0.00525 0.00044 -0.00481 1.83471 + A64 1.94199 -0.00005 -0.00023 0.00007 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0.00006 -0.00578 0.00066 -0.00513 3.13376 + D84 -3.12815 -0.00003 -0.00223 0.00058 -0.00165 -3.12980 + D85 0.02411 -0.00000 -0.00591 0.00059 -0.00533 0.01879 + D86 -0.00420 -0.00003 0.00189 -0.00043 0.00145 -0.00275 + D87 3.13598 0.00002 0.00322 -0.00068 0.00253 3.13852 + D88 3.12678 -0.00005 0.00557 -0.00044 0.00513 3.13191 + D89 -0.01622 -0.00001 0.00690 -0.00069 0.00621 -0.01002 + D90 -0.37409 0.00002 0.14115 -0.00341 0.13773 -0.23637 + D91 1.71677 -0.00003 0.14477 -0.00332 0.14144 1.85822 + D92 -2.48285 -0.00001 0.14225 -0.00286 0.13940 -2.34345 + D93 2.77848 0.00004 0.13734 -0.00340 0.13393 2.91241 + D94 -1.41384 -0.00000 0.14096 -0.00331 0.13765 -1.27619 + D95 0.66973 0.00001 0.13844 -0.00285 0.13560 0.80533 + Item Value Threshold Converged? + Maximum Force 0.001325 0.000450 NO + RMS Force 0.000217 0.000300 YES + Maximum Displacement 0.299515 0.001800 NO + RMS Displacement 0.089170 0.001200 NO + Predicted change in Energy=-9.826608D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.393825 -2.935679 2.205692 + 2 6 0 -2.746698 -2.634590 2.318534 + 3 6 0 -3.399437 -1.975670 1.284387 + 4 6 0 -2.726099 -1.598254 0.121899 + 5 6 0 -1.363608 -1.879314 0.055077 + 6 6 0 -0.693517 -2.555109 1.066644 + 7 1 0 -0.877817 -3.462596 3.000812 + 8 1 0 -3.295525 -2.922766 3.208636 + 9 1 0 -4.456066 -1.743433 1.354000 + 10 1 0 0.362260 -2.778364 0.977045 + 11 53 0 -0.189440 -1.265702 -1.636655 + 12 6 0 -3.504944 -0.953389 -1.030703 + 13 8 0 -2.946911 -1.030137 -2.153670 + 14 8 0 -4.606973 -0.448598 -0.757742 + 15 6 0 1.850564 -0.756992 -1.261214 + 16 6 0 2.344943 -0.298427 -0.101955 + 17 6 0 3.799602 0.064519 -0.117325 + 18 6 0 4.241958 1.302658 0.361677 + 19 6 0 4.742358 -0.823298 -0.643601 + 20 6 0 5.585194 1.650534 0.293829 + 21 1 0 3.526328 2.001745 0.781230 + 22 6 0 6.088694 -0.477435 -0.705687 + 23 1 0 4.414094 -1.793783 -0.999274 + 24 6 0 6.515019 0.761427 -0.239823 + 25 1 0 5.907310 2.620176 0.658659 + 26 1 0 6.805740 -1.182262 -1.113270 + 27 1 0 7.564565 1.031512 -0.285497 + 28 6 0 0.052158 1.871676 0.167686 + 29 6 0 0.130920 0.935920 1.198288 + 30 6 0 -0.951971 0.777992 2.060332 + 31 6 0 -2.098946 1.544567 1.888225 + 32 6 0 -2.201700 2.469017 0.849819 + 33 6 0 -1.106549 2.615877 -0.005443 + 34 1 0 0.885954 2.004848 -0.513077 + 35 1 0 -0.913958 0.039735 2.854399 + 36 1 0 -2.937358 1.399930 2.562734 + 37 1 0 -1.159990 3.326787 -0.824744 + 38 16 0 1.591494 -0.032435 1.518312 + 39 6 0 -3.444887 3.293540 0.653884 + 40 1 0 -4.275991 2.903656 1.245570 + 41 1 0 -3.275034 4.332166 0.956775 + 42 1 0 -3.747553 3.305506 -0.396673 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390559 0.000000 + 3 C 2.406845 1.389138 0.000000 + 4 C 2.811735 2.428914 1.395423 0.000000 + 5 C 2.396239 2.758010 2.380144 1.392782 0.000000 + 6 C 1.390214 2.406055 2.775818 2.437110 1.388880 + 7 H 1.084492 2.154951 3.393469 3.896160 3.379368 + 8 H 2.150006 1.084683 2.147213 3.406835 3.842659 + 9 H 3.394725 2.155557 1.084087 2.128834 3.356927 + 10 H 2.148990 3.389084 3.858646 3.414952 2.153355 + 11 I 4.359242 4.904788 4.397798 3.104471 2.148755 + 12 C 4.342873 3.823449 2.532949 1.533278 2.573242 + 13 O 5.004718 4.755519 3.594308 2.355786 2.847194 + 14 O 5.029098 4.207452 2.821415 2.373428 3.636899 + 15 C 5.224191 6.121666 5.960518 4.854541 3.650087 + 16 C 5.124326 6.102559 6.142718 5.239764 4.034503 + 17 C 6.431895 7.488167 7.612709 6.738458 5.519687 + 18 C 7.288754 8.256665 8.365987 7.551596 6.453009 + 19 C 7.087549 8.254755 8.445941 7.547476 6.235876 + 20 C 8.567104 9.585517 9.739310 8.925345 7.797608 + 21 H 7.114433 7.950457 8.002452 7.244830 6.285014 + 22 C 8.396855 9.584538 9.809675 8.924220 7.621078 + 23 H 6.731096 7.936734 8.142448 7.230326 5.873739 + 24 C 9.066364 10.191052 10.397662 9.544486 8.314641 + 25 H 9.304160 10.259610 10.398504 9.623878 8.571813 + 26 H 9.017917 10.253565 10.513034 9.620532 8.281857 + 27 H 10.109272 11.249153 11.476804 10.629178 9.396871 + 28 C 5.418025 5.724175 5.287968 4.445360 4.010861 + 29 C 4.281236 4.720612 4.576919 3.967772 3.386162 + 30 C 3.742689 3.864380 3.764949 3.542825 3.354366 + 31 C 4.546491 4.250894 3.801048 3.659310 3.952735 + 32 C 5.630434 5.338628 4.623707 4.165040 4.499111 + 33 C 5.982593 5.971462 5.291815 4.516422 4.502942 + 34 H 6.082590 6.537474 6.118821 5.141251 4.524383 + 35 H 3.082886 3.286047 3.564324 3.665164 3.423615 + 36 H 4.616003 4.046398 3.639006 3.871875 4.417972 + 37 H 6.961084 6.923572 6.130221 5.254033 5.283847 + 38 S 4.220598 5.121667 5.360996 4.800351 3.779504 + 39 C 6.739297 6.196874 5.306993 4.972858 5.607915 + 40 H 6.582291 5.844840 4.957588 4.892034 5.725037 + 41 H 7.610539 7.118231 6.317563 6.014003 6.561181 + 42 H 7.159940 6.607481 5.553195 5.035787 5.724477 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144413 0.000000 + 8 H 3.390243 2.485944 0.000000 + 9 H 3.859815 4.297835 2.485430 0.000000 + 10 H 1.082837 2.470142 4.287219 4.942616 0.000000 + 11 I 3.037184 5.177481 5.989196 5.232241 3.069844 + 12 C 3.855968 5.426880 4.679134 2.686188 4.724071 + 13 O 4.215892 6.063554 5.697184 3.884596 4.879374 + 14 O 4.804259 6.092414 4.855261 2.481697 5.755916 + 15 C 3.889022 5.738399 7.152088 6.898260 3.363152 + 16 C 3.961120 5.479536 7.047130 7.103631 3.353409 + 17 C 5.334074 6.636382 8.386102 8.578435 4.592923 + 18 C 6.303828 7.475612 9.097968 9.269250 5.664403 + 19 C 5.955908 7.199584 9.157240 9.457699 5.063006 + 20 C 7.596504 8.674236 10.405688 10.652224 6.881929 + 21 H 6.217192 7.360847 8.756757 8.835895 5.735774 + 22 C 7.311379 8.436918 10.457778 10.818365 6.396710 + 23 H 5.561953 6.840317 8.855469 9.177155 4.614389 + 24 C 8.041720 9.110330 11.032313 11.365708 7.201897 + 25 H 8.397674 9.408706 11.041683 11.266062 7.745526 + 26 H 7.929412 9.009031 11.124017 11.542556 6.959553 + 27 H 9.104287 10.112896 12.074222 12.445234 8.245142 + 28 C 4.578273 6.111131 6.590981 5.899190 4.730127 + 29 C 3.589472 4.859381 5.538183 5.314472 3.728052 + 30 C 3.487661 4.344260 4.528406 4.374377 3.943144 + 31 C 4.411073 5.272636 4.809610 4.080729 5.057224 + 32 C 5.250092 6.446974 5.985966 4.804279 5.841668 + 33 C 5.297081 6.785111 6.767458 5.663120 5.676312 + 34 H 5.077740 6.734334 7.457700 6.787692 5.037244 + 35 H 3.158778 3.505577 3.817559 4.239979 3.618684 + 36 H 4.787008 5.298848 4.385336 3.694353 5.555181 + 37 H 6.196099 7.798091 7.738577 6.427921 6.544964 + 38 S 3.433535 4.478985 5.924032 6.287090 3.056814 + 39 C 6.476658 7.598901 6.722464 5.184953 7.174037 + 40 H 6.531788 7.426818 6.225925 4.651840 7.339675 + 41 H 7.356008 8.407322 7.596403 6.202058 7.986861 + 42 H 6.768696 8.098488 7.210684 5.390606 7.469347 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.384861 0.000000 + 13 O 2.815394 1.256322 0.000000 + 14 O 4.577635 1.242493 2.245575 0.000000 + 15 C 2.135733 5.364063 4.887418 6.484471 0.000000 + 16 C 3.116732 5.959255 5.722644 6.984392 1.341109 + 17 C 4.471051 7.431472 7.131649 8.446533 2.404602 + 18 C 5.497916 8.187976 7.965472 9.089750 3.548901 + 19 C 5.050199 8.257406 7.838875 9.357532 2.957755 + 20 C 6.751118 9.548057 9.272166 10.459083 4.707632 + 21 H 5.507205 7.839305 7.727146 8.632682 3.819737 + 22 C 6.395547 9.610934 9.167567 10.695832 4.283516 + 23 H 4.677355 7.963568 7.490006 9.124007 2.777632 + 24 C 7.142140 10.196359 9.818383 11.199603 5.010587 + 25 H 7.585437 10.208566 9.981544 11.044170 5.616793 + 26 H 7.015228 10.313554 9.809168 11.441795 4.975591 + 27 H 8.199232 11.270723 10.873436 12.270292 6.066348 + 28 C 3.627280 4.697882 4.775315 5.286548 3.490833 + 29 C 3.603702 4.664482 4.957222 5.309479 3.445617 + 30 C 4.292534 4.366904 5.000694 4.775469 4.609018 + 31 C 4.895773 4.091057 4.866729 4.155001 5.551105 + 32 C 4.917303 4.116754 4.671228 4.108779 5.593249 + 33 C 4.309130 4.420759 4.614676 4.712741 4.658082 + 34 H 3.621517 5.319688 5.156892 6.020921 3.019592 + 35 H 4.732722 4.774256 5.509835 5.188872 5.021516 + 36 H 5.682562 4.332787 5.305637 4.150930 6.496082 + 37 H 4.763625 4.884785 4.893048 5.112701 5.092268 + 38 S 3.827073 5.772288 5.922498 6.616237 2.884071 + 39 C 6.052370 4.569227 5.179239 4.164940 6.936584 + 40 H 6.510811 4.544527 5.366191 3.919236 7.564323 + 41 H 6.898035 5.651550 6.207804 5.250651 7.555842 + 42 H 5.923991 4.312660 4.746143 3.868109 6.970670 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499333 0.000000 + 18 C 2.525291 1.399325 0.000000 + 19 C 2.513259 1.397846 2.404303 0.000000 + 20 C 3.801884 2.423392 1.389210 2.776507 0.000000 + 21 H 2.732486 2.152888 1.084838 3.389652 2.144723 + 22 C 3.796341 2.424835 2.778206 1.391436 2.404328 + 23 H 2.706041 2.146793 3.386704 1.084482 3.860947 + 24 C 4.304862 2.806097 2.412787 2.411788 1.392792 + 25 H 4.667680 3.402347 2.144166 3.861412 1.084926 + 26 H 4.658608 3.403415 3.863065 2.146390 3.390338 + 27 H 5.389516 3.890798 3.395891 3.396088 2.153304 + 28 C 3.168425 4.170178 4.232710 5.469831 5.538890 + 29 C 2.848884 3.993671 4.211300 5.268089 5.574749 + 30 C 4.087029 5.275289 5.489772 6.503904 6.827619 + 31 C 5.206303 6.403565 6.526556 7.669444 7.848525 + 32 C 5.407086 6.537018 6.566536 7.828766 7.849507 + 33 C 4.518327 5.531027 5.519588 6.815049 6.767635 + 34 H 2.757307 3.522902 3.538506 4.784067 4.781160 + 35 H 4.413028 5.572199 5.864478 6.706321 7.168694 + 36 H 6.155297 7.372426 7.509773 8.614021 8.822960 + 37 H 5.094031 5.978326 5.889460 7.217599 7.039783 + 38 S 1.806572 2.749627 3.185158 3.902214 4.503486 + 39 C 6.855337 7.968937 7.945853 9.255420 9.185394 + 40 H 7.477026 8.667951 8.712055 9.939304 9.985945 + 41 H 7.358494 8.331685 8.126329 9.665329 9.280856 + 42 H 7.084751 8.218369 8.271565 9.443865 9.503468 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863026 0.000000 + 23 H 4.285365 2.150174 0.000000 + 24 C 3.393112 1.390526 3.394076 0.000000 + 25 H 2.463037 3.389621 4.945853 2.152098 0.000000 + 26 H 4.947885 1.084924 2.471219 2.150664 4.290156 + 27 H 4.287962 2.152133 4.291531 1.084702 2.482293 + 28 C 3.530328 6.536120 5.815830 6.570182 5.923184 + 29 C 3.583116 6.412313 5.534089 6.546399 6.041076 + 30 C 4.815479 7.667980 6.691029 7.813253 7.239341 + 31 C 5.751362 8.823509 7.867777 8.907429 8.171224 + 32 C 5.747465 8.934864 8.084512 8.948987 8.112671 + 33 C 4.739153 7.863234 7.135146 7.847434 7.045230 + 34 H 2.940547 5.767783 5.207087 5.771234 5.192842 + 35 H 5.278604 7.872662 6.826472 8.079898 7.616406 + 36 H 6.731655 9.781446 8.771063 9.879749 9.129220 + 37 H 5.128008 8.187167 7.571071 8.113505 7.255792 + 38 S 2.902544 5.036765 4.172248 5.287945 5.138250 + 39 C 7.091036 10.342042 9.506701 10.315524 9.376408 + 40 H 7.867989 11.075462 10.130293 11.101416 10.204139 + 41 H 7.191676 10.657177 10.023775 10.489383 9.345332 + 42 H 7.483088 10.543144 9.642529 10.574371 9.736518 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482301 0.000000 + 28 C 7.521852 7.572814 0.000000 + 29 C 7.374498 7.580887 1.394268 0.000000 + 30 C 8.607928 8.837340 2.405520 1.393095 0.000000 + 31 C 9.784579 9.918253 2.773896 2.412212 1.390255 + 32 C 9.915620 9.936564 2.429402 2.812993 2.426258 + 33 C 8.846324 8.819120 1.387952 2.408849 2.769322 + 34 H 6.749945 6.753001 1.084615 2.154404 3.391987 + 35 H 8.765238 9.095489 3.392317 2.153513 1.084902 + 36 H 10.728871 10.887541 3.859534 3.389889 2.140322 + 37 H 9.157927 9.037530 2.138122 3.387529 3.855294 + 38 S 5.952788 6.329557 2.796317 1.781405 2.723929 + 39 C 11.323912 11.278619 3.806232 4.317539 3.810604 + 40 H 12.044235 12.085026 4.578175 4.826498 4.028820 + 41 H 11.675444 11.398880 4.212704 4.815946 4.387096 + 42 H 11.490238 11.538953 4.100265 4.816783 4.498942 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394078 0.000000 + 33 C 2.391346 1.397282 0.000000 + 34 H 3.858463 3.406838 2.145022 0.000000 + 35 H 2.145276 3.402651 3.853868 4.294327 0.000000 + 36 H 1.085733 2.149003 3.380225 4.944113 2.455473 + 37 H 3.379075 2.150602 1.086049 2.455717 4.939771 + 38 S 4.030275 4.592653 4.076128 2.962237 2.840357 + 39 C 2.528648 1.504574 2.522253 4.666766 4.672806 + 40 H 2.645686 2.155971 3.419534 5.526877 4.700388 + 41 H 3.165674 2.152861 2.928111 4.989057 5.253629 + 42 H 3.322585 2.154790 2.757454 4.814006 5.409621 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283318 0.000000 + 38 S 4.863434 4.934060 0.000000 + 39 C 2.736247 2.721800 6.097087 0.000000 + 40 H 2.405837 3.764930 6.566765 1.092170 0.000000 + 41 H 3.360228 2.942449 6.561109 1.095143 1.768038 + 42 H 3.611887 2.622819 6.581371 1.093353 1.771353 + 41 42 + 41 H 0.000000 + 42 H 1.763272 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.850080 -1.326245 3.003782 + 2 6 0 -3.167771 -0.906155 2.859316 + 3 6 0 -3.695365 -0.700703 1.590798 + 4 6 0 -2.929053 -0.902231 0.442165 + 5 6 0 -1.601998 -1.285462 0.620768 + 6 6 0 -1.057817 -1.517001 1.877449 + 7 1 0 -1.432520 -1.503585 3.988828 + 8 1 0 -3.787476 -0.748650 3.735499 + 9 1 0 -4.723900 -0.383082 1.462432 + 10 1 0 -0.028189 -1.834912 1.983915 + 11 53 0 -0.287083 -1.535048 -1.060260 + 12 6 0 -3.577475 -0.750265 -0.938920 + 13 8 0 -2.975364 -1.336542 -1.872777 + 14 8 0 -4.632597 -0.097083 -1.001038 + 15 6 0 1.773830 -1.068253 -0.750268 + 16 6 0 2.255297 -0.200031 0.151373 + 17 6 0 3.738984 0.013129 0.116272 + 18 6 0 4.284551 1.300991 0.072934 + 19 6 0 4.608293 -1.081317 0.094696 + 20 6 0 5.658602 1.486596 -0.013318 + 21 1 0 3.626318 2.162980 0.096974 + 22 6 0 5.984924 -0.895319 0.014772 + 23 1 0 4.198020 -2.083771 0.148210 + 24 6 0 6.515299 0.388823 -0.042186 + 25 1 0 6.062224 2.492623 -0.058748 + 26 1 0 6.643365 -1.757526 0.004079 + 27 1 0 7.588375 0.535393 -0.102220 + 28 6 0 0.192595 2.043714 -0.714531 + 29 6 0 0.121199 1.629438 0.614853 + 30 6 0 -1.013868 1.932317 1.363584 + 31 6 0 -2.063969 2.636716 0.785725 + 32 6 0 -2.017201 3.039261 -0.548150 + 33 6 0 -0.871456 2.728353 -1.285036 + 34 1 0 1.068629 1.813749 -1.311247 + 35 1 0 -1.093211 1.599215 2.393030 + 36 1 0 -2.945480 2.854024 1.381150 + 37 1 0 -0.809053 3.027223 -2.327286 + 38 16 0 1.454209 0.782210 1.438681 + 39 6 0 -3.155586 3.793035 -1.180326 + 40 1 0 -4.051477 3.753302 -0.556920 + 41 1 0 -2.892862 4.846422 -1.324162 + 42 1 0 -3.402625 3.381433 -2.162659 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2617611 0.1131012 0.1016580 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3361.6873300997 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3361.6503921497 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3361.6450004040 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.15D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.74D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999038 -0.043769 -0.002063 0.001634 Ang= -5.03 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38470683. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3578. + Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1711 191. + Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3578. + Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3581 2425. + Error on total polarization charges = 0.06443 + SCF Done: E(RwB97XD) = -8316.25179262 A.U. after 17 cycles + NFock= 17 Conv=0.25D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.38 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000010924 -0.000019051 -0.000023774 + 2 6 -0.000005558 0.000008967 -0.000012430 + 3 6 0.000013834 0.000029648 -0.000028207 + 4 6 -0.000071586 -0.000060339 -0.000026427 + 5 6 -0.000077832 0.000048034 0.000085454 + 6 6 0.000053246 0.000029541 -0.000020744 + 7 1 0.000005796 0.000010515 0.000003215 + 8 1 -0.000002334 0.000006077 0.000001867 + 9 1 -0.000002840 -0.000002374 0.000002055 + 10 1 0.000008171 -0.000020441 0.000043105 + 11 53 0.000088267 0.000050217 0.000049827 + 12 6 0.000006328 -0.000023103 0.000015354 + 13 8 -0.000008342 0.000037713 0.000024192 + 14 8 0.000165884 0.000126351 0.000028761 + 15 6 -0.000028299 -0.000021842 0.000036020 + 16 6 0.000013797 -0.000017765 -0.000004343 + 17 6 -0.000014325 0.000053855 -0.000028309 + 18 6 0.000002108 -0.000034337 0.000025276 + 19 6 -0.000000593 0.000012245 -0.000019542 + 20 6 0.000002644 0.000014638 0.000008465 + 21 1 0.000007365 0.000011747 -0.000011242 + 22 6 0.000003651 0.000033899 -0.000026849 + 23 1 0.000017949 -0.000006308 0.000023192 + 24 6 0.000007257 -0.000037413 0.000021749 + 25 1 -0.000004726 0.000002225 -0.000007762 + 26 1 -0.000001230 -0.000008101 0.000010587 + 27 1 0.000001033 0.000000252 0.000002232 + 28 6 -0.000045340 -0.000001567 -0.000041497 + 29 6 -0.000037220 -0.000021058 0.000028803 + 30 6 0.000079459 0.000032069 0.000045337 + 31 6 -0.000018460 -0.000033973 0.000020839 + 32 6 -0.000095735 -0.000061767 -0.000015932 + 33 6 0.000019931 0.000015140 -0.000014466 + 34 1 0.000002299 -0.000079827 -0.000071092 + 35 1 -0.000039106 -0.000014628 -0.000016507 + 36 1 -0.000006688 0.000010298 -0.000004220 + 37 1 0.000007532 -0.000003008 -0.000007867 + 38 16 -0.000019055 -0.000012678 -0.000054366 + 39 6 -0.000011645 -0.000021860 -0.000003056 + 40 1 -0.000008974 0.000002702 -0.000000822 + 41 1 -0.000004011 -0.000004634 -0.000008715 + 42 1 -0.000013577 -0.000030060 -0.000028157 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000165884 RMS 0.000035826 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001310198 RMS 0.000191948 + Search for a local minimum. + Step number 80 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 19 45 51 + 52 53 54 55 56 + 57 58 59 60 61 + 63 65 67 66 68 + 64 69 70 71 72 + 73 74 75 76 77 + 78 79 80 + DE= 8.30D-05 DEPred=-9.83D-06 R=-8.44D+00 + Trust test=-8.44D+00 RLast= 3.63D-01 DXMaxT set to 5.00D-02 + ITU= -1 1 -1 1 -1 -1 1 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 + ITU= 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 + ITU= 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 + ITU= -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00005 0.00337 0.00561 0.00795 0.00960 + Eigenvalues --- 0.01287 0.01483 0.01624 0.01664 0.01742 + Eigenvalues --- 0.01765 0.01775 0.01853 0.01979 0.01997 + Eigenvalues --- 0.02158 0.02211 0.02287 0.02351 0.02423 + Eigenvalues --- 0.02496 0.02543 0.02545 0.02591 0.02674 + Eigenvalues --- 0.02713 0.02816 0.02843 0.02897 0.02907 + Eigenvalues --- 0.02957 0.03043 0.03952 0.04831 0.05261 + Eigenvalues --- 0.05658 0.07116 0.09861 0.10564 0.10638 + Eigenvalues --- 0.10719 0.11107 0.11211 0.11426 0.11585 + Eigenvalues --- 0.11722 0.11949 0.12051 0.12167 0.12235 + Eigenvalues --- 0.12248 0.12413 0.12480 0.12683 0.13816 + Eigenvalues --- 0.13988 0.15299 0.16895 0.16928 0.18194 + Eigenvalues --- 0.18644 0.18764 0.18903 0.19238 0.19362 + Eigenvalues --- 0.19447 0.19507 0.19728 0.20125 0.20403 + Eigenvalues --- 0.20781 0.21575 0.23637 0.24722 0.26253 + Eigenvalues --- 0.27683 0.28437 0.28947 0.30963 0.31896 + Eigenvalues --- 0.32607 0.33312 0.33998 0.34421 0.34889 + Eigenvalues --- 0.35788 0.36039 0.36061 0.36097 0.36117 + Eigenvalues --- 0.36172 0.36255 0.36263 0.36331 0.36426 + Eigenvalues --- 0.36559 0.36653 0.36919 0.39336 0.41061 + Eigenvalues --- 0.41917 0.42341 0.42436 0.42699 0.42975 + Eigenvalues --- 0.46623 0.47518 0.47686 0.47852 0.47858 + Eigenvalues --- 0.48085 0.49347 0.51635 0.51760 0.52549 + Eigenvalues --- 0.55948 0.58664 0.77026 0.81590 2.48826 + Eigenvalue 1 is 5.33D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42784 -0.42627 -0.40970 -0.39494 -0.39336 + D93 D76 D77 D89 D83 + 1 -0.37679 0.04924 0.04380 -0.03903 0.03837 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 + RFO step: Lambda=-3.52379951D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.20002 0.79998 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.04786394 RMS(Int)= 0.00034688 + Iteration 2 RMS(Cart)= 0.00079858 RMS(Int)= 0.00000470 + Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000470 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62778 0.00005 -0.00004 0.00025 0.00021 2.62799 + R2 2.62712 -0.00001 -0.00022 -0.00010 -0.00032 2.62680 + R3 2.04939 -0.00000 0.00004 -0.00003 0.00001 2.04940 + R4 2.62509 0.00001 -0.00008 -0.00017 -0.00025 2.62484 + R5 2.04975 -0.00000 -0.00000 0.00002 0.00002 2.04977 + R6 2.63697 -0.00006 0.00032 -0.00005 0.00028 2.63724 + R7 2.04863 0.00000 0.00016 -0.00016 -0.00000 2.04863 + R8 2.63198 -0.00011 0.00049 -0.00049 -0.00000 2.63197 + R9 2.89747 -0.00007 0.00006 0.00001 0.00006 2.89754 + R10 2.62460 -0.00000 -0.00036 0.00092 0.00055 2.62516 + R11 4.06056 -0.00005 -0.00004 0.00167 0.00163 4.06219 + R12 2.04627 0.00001 -0.00015 0.00023 0.00008 2.04634 + R13 4.03595 -0.00024 -0.00425 -0.00041 -0.00466 4.03129 + R14 2.37411 -0.00003 -0.00057 0.00029 -0.00028 2.37383 + R15 2.34797 -0.00009 0.00070 -0.00061 0.00009 2.34806 + R16 2.53433 -0.00025 -0.00096 0.00018 -0.00078 2.53355 + R17 2.83333 0.00003 -0.00025 0.00061 0.00036 2.83368 + R18 3.41393 -0.00006 -0.00249 0.00160 -0.00089 3.41303 + R19 2.64434 -0.00000 -0.00008 0.00001 -0.00007 2.64427 + R20 2.64155 0.00001 -0.00022 0.00032 0.00010 2.64165 + R21 2.62523 0.00001 -0.00006 0.00012 0.00006 2.62529 + R22 2.05005 -0.00000 0.00014 -0.00016 -0.00002 2.05003 + R23 2.62943 -0.00000 0.00002 -0.00008 -0.00005 2.62938 + R24 2.04937 -0.00001 0.00004 -0.00006 -0.00002 2.04936 + R25 2.63199 0.00001 0.00002 -0.00007 -0.00005 2.63195 + R26 2.05021 -0.00000 0.00000 -0.00001 -0.00001 2.05020 + R27 2.62771 -0.00002 0.00008 -0.00008 0.00000 2.62772 + R28 2.05021 0.00000 -0.00000 0.00001 0.00000 2.05021 + R29 2.04979 0.00000 0.00001 -0.00000 0.00000 2.04979 + R30 2.63479 0.00002 -0.00104 0.00016 -0.00088 2.63391 + R31 2.62285 0.00006 0.00146 -0.00041 0.00104 2.62389 + R32 2.04963 0.00004 -0.00013 0.00016 0.00003 2.04965 + R33 2.63257 0.00002 0.00156 -0.00064 0.00091 2.63348 + R34 3.36637 0.00003 -0.00078 0.00009 -0.00069 3.36568 + R35 2.62720 -0.00002 -0.00108 0.00008 -0.00100 2.62620 + R36 2.05017 -0.00000 0.00036 -0.00055 -0.00019 2.04997 + R37 2.63442 -0.00002 0.00074 0.00024 0.00098 2.63541 + R38 2.05174 0.00000 0.00002 0.00007 0.00009 2.05183 + R39 2.64048 0.00010 -0.00161 0.00059 -0.00102 2.63946 + R40 2.84323 0.00000 -0.00000 0.00025 0.00024 2.84347 + R41 2.05234 0.00000 -0.00004 -0.00002 -0.00006 2.05228 + R42 2.06390 0.00001 0.00026 -0.00006 0.00019 2.06409 + R43 2.06952 -0.00000 0.00044 -0.00032 0.00011 2.06963 + R44 2.06614 0.00002 -0.00055 0.00022 -0.00033 2.06580 + A1 2.09128 0.00000 -0.00028 0.00027 -0.00001 2.09127 + A2 2.10437 0.00000 -0.00011 0.00016 0.00004 2.10442 + A3 2.08752 -0.00001 0.00040 -0.00043 -0.00003 2.08749 + A4 2.09376 0.00002 -0.00029 0.00020 -0.00009 2.09367 + A5 2.09593 -0.00001 0.00012 -0.00008 0.00004 2.09597 + A6 2.09344 -0.00001 0.00016 -0.00012 0.00005 2.09349 + A7 2.11968 -0.00005 0.00041 -0.00029 0.00011 2.11980 + A8 2.10807 0.00002 -0.00043 0.00036 -0.00007 2.10800 + A9 2.05541 0.00003 0.00003 -0.00008 -0.00005 2.05536 + A10 2.04590 0.00002 -0.00001 0.00012 0.00011 2.04601 + A11 2.08850 0.00015 -0.00145 0.00082 -0.00062 2.08788 + A12 2.14804 -0.00016 0.00119 -0.00080 0.00040 2.14844 + A13 2.13557 0.00010 -0.00085 0.00041 -0.00044 2.13513 + A14 2.11146 -0.00028 0.00009 0.00005 0.00015 2.11161 + A15 2.03614 0.00019 0.00076 -0.00048 0.00028 2.03642 + A16 2.07934 -0.00009 0.00105 -0.00076 0.00029 2.07963 + A17 2.09729 -0.00000 0.00013 -0.00053 -0.00040 2.09689 + A18 2.10652 0.00009 -0.00120 0.00131 0.00011 2.10663 + A19 2.03932 -0.00019 0.01243 -0.00469 0.00774 2.04705 + A20 2.00492 0.00004 0.00003 0.00034 0.00038 2.00529 + A21 2.04458 -0.00003 -0.00143 0.00083 -0.00061 2.04398 + A22 2.23338 -0.00000 0.00139 -0.00118 0.00020 2.23358 + A23 2.19630 -0.00131 0.00851 -0.00151 0.00701 2.20331 + A24 2.01702 0.00033 -0.00054 0.00025 -0.00029 2.01673 + A25 2.30752 -0.00070 -0.00194 0.00295 0.00101 2.30853 + A26 1.95863 0.00037 0.00244 -0.00317 -0.00073 1.95790 + A27 2.11458 0.00004 -0.00077 0.00092 0.00015 2.11473 + A28 2.09954 -0.00002 0.00017 -0.00025 -0.00009 2.09946 + A29 2.06877 -0.00002 0.00059 -0.00064 -0.00005 2.06872 + A30 2.10657 0.00001 -0.00037 0.00040 0.00003 2.10660 + A31 2.08753 0.00001 0.00022 -0.00022 -0.00000 2.08752 + A32 2.08904 -0.00001 0.00015 -0.00017 -0.00002 2.08901 + A33 2.10773 0.00002 -0.00034 0.00034 0.00000 2.10773 + A34 2.08025 0.00000 -0.00052 0.00066 0.00015 2.08040 + A35 2.09518 -0.00002 0.00087 -0.00102 -0.00015 2.09503 + A36 2.09944 0.00000 0.00002 -0.00001 0.00001 2.09945 + A37 2.08801 -0.00000 0.00014 -0.00020 -0.00006 2.08795 + A38 2.09574 0.00000 -0.00016 0.00021 0.00005 2.09579 + A39 2.09805 0.00000 -0.00002 0.00006 0.00004 2.09809 + A40 2.08837 -0.00001 0.00012 -0.00019 -0.00007 2.08831 + A41 2.09674 0.00001 -0.00009 0.00012 0.00002 2.09676 + A42 2.08567 -0.00000 0.00011 -0.00014 -0.00003 2.08563 + A43 2.09803 0.00000 -0.00009 0.00012 0.00002 2.09805 + A44 2.09947 0.00000 -0.00002 0.00003 0.00001 2.09948 + A45 2.09350 -0.00005 -0.00017 0.00009 -0.00009 2.09341 + A46 2.09777 0.00000 0.00070 -0.00068 0.00001 2.09779 + A47 2.09168 0.00004 -0.00052 0.00058 0.00006 2.09175 + A48 2.08239 0.00000 0.00006 -0.00019 -0.00013 2.08227 + A49 2.14591 0.00024 0.00471 -0.00187 0.00285 2.14877 + A50 2.05391 -0.00023 -0.00444 0.00166 -0.00276 2.05115 + A51 2.09693 0.00005 -0.00052 0.00063 0.00011 2.09704 + A52 2.09765 0.00000 0.00141 -0.00125 0.00016 2.09782 + A53 2.08832 -0.00005 -0.00089 0.00063 -0.00026 2.08806 + A54 2.11608 -0.00002 0.00066 -0.00054 0.00012 2.11620 + A55 2.07913 0.00002 -0.00050 0.00054 0.00004 2.07916 + A56 2.08768 -0.00000 -0.00016 0.00003 -0.00013 2.08754 + A57 2.05766 -0.00001 -0.00032 0.00005 -0.00028 2.05738 + A58 2.11918 -0.00003 -0.00145 0.00028 -0.00117 2.11801 + A59 2.10633 0.00004 0.00175 -0.00031 0.00144 2.10777 + A60 2.11954 0.00002 0.00031 -0.00005 0.00026 2.11980 + A61 2.07848 -0.00002 -0.00039 0.00002 -0.00037 2.07812 + A62 2.08516 -0.00000 0.00008 0.00003 0.00011 2.08527 + A63 1.83471 -0.00017 0.00385 -0.00106 0.00279 1.83750 + A64 1.94184 0.00000 0.00013 -0.00037 -0.00025 1.94159 + A65 1.93431 0.00001 -0.00069 0.00053 -0.00017 1.93414 + A66 1.93891 -0.00002 0.00054 0.00021 0.00074 1.93966 + A67 1.88257 -0.00000 -0.00206 0.00076 -0.00129 1.88127 + A68 1.88999 -0.00000 0.00069 -0.00010 0.00059 1.89058 + A69 1.87371 0.00001 0.00139 -0.00104 0.00035 1.87406 + D1 0.01936 -0.00002 -0.00091 0.00148 0.00057 0.01993 + D2 -3.13342 0.00002 -0.00139 0.00188 0.00050 -3.13292 + D3 -3.12595 -0.00003 0.00069 -0.00074 -0.00005 -3.12600 + D4 0.00446 0.00000 0.00021 -0.00033 -0.00012 0.00433 + D5 -0.00232 -0.00004 0.00256 -0.00369 -0.00113 -0.00345 + D6 3.13140 -0.00001 0.00039 -0.00209 -0.00170 3.12970 + D7 -3.14023 -0.00002 0.00098 -0.00150 -0.00052 -3.14075 + D8 -0.00651 0.00001 -0.00119 0.00010 -0.00109 -0.00760 + D9 -0.00388 0.00004 -0.00161 0.00218 0.00057 -0.00331 + D10 3.13058 0.00006 -0.00083 0.00049 -0.00034 3.13023 + D11 -3.13431 -0.00000 -0.00113 0.00178 0.00065 -3.13366 + D12 0.00015 0.00002 -0.00035 0.00008 -0.00027 -0.00012 + D13 -0.02772 0.00000 0.00234 -0.00344 -0.00110 -0.02883 + D14 3.07366 0.00013 -0.00433 0.00042 -0.00392 3.06974 + D15 3.12079 -0.00002 0.00158 -0.00180 -0.00021 3.12058 + D16 -0.06101 0.00011 -0.00508 0.00206 -0.00303 -0.06403 + D17 0.04565 -0.00006 -0.00065 0.00116 0.00050 0.04615 + D18 -3.08898 0.00004 -0.00117 0.00286 0.00169 -3.08729 + D19 -3.05425 -0.00020 0.00634 -0.00288 0.00345 -3.05080 + D20 0.09431 -0.00010 0.00582 -0.00118 0.00464 0.09895 + D21 -2.76912 -0.00011 0.01984 -0.01107 0.00877 -2.76035 + D22 0.34791 0.00013 0.01936 -0.01155 0.00781 0.35572 + D23 0.32980 0.00003 0.01273 -0.00696 0.00577 0.33557 + D24 -2.83635 0.00027 0.01224 -0.00743 0.00481 -2.83154 + D25 -0.03124 0.00008 -0.00179 0.00239 0.00060 -0.03065 + D26 3.11827 0.00005 0.00038 0.00079 0.00117 3.11944 + D27 3.10367 -0.00001 -0.00129 0.00075 -0.00054 3.10313 + D28 -0.03000 -0.00005 0.00088 -0.00085 0.00003 -0.02997 + D29 2.57511 -0.00061 -0.02745 0.00845 -0.01900 2.55610 + D30 -0.55990 -0.00052 -0.02793 0.01005 -0.01788 -0.57778 + D31 -0.46697 0.00034 0.04435 -0.01718 0.02717 -0.43980 + D32 -3.07976 0.00088 0.00011 -0.00041 -0.00031 -3.08007 + D33 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Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.437798 -2.890744 2.213941 + 2 6 0 -2.788113 -2.570711 2.304474 + 3 6 0 -3.419103 -1.921033 1.251336 + 4 6 0 -2.726517 -1.572191 0.091057 + 5 6 0 -1.366863 -1.870832 0.046409 + 6 6 0 -0.718322 -2.537579 1.078224 + 7 1 0 -0.938596 -3.410742 3.024208 + 8 1 0 -3.351810 -2.837056 3.192091 + 9 1 0 -4.473525 -1.674607 1.303427 + 10 1 0 0.335930 -2.774410 1.006899 + 11 53 0 -0.162836 -1.298320 -1.639832 + 12 6 0 -3.484258 -0.941649 -1.083375 + 13 8 0 -2.917885 -1.053188 -2.199062 + 14 8 0 -4.580716 -0.413957 -0.831915 + 15 6 0 1.868744 -0.771874 -1.257248 + 16 6 0 2.362546 -0.305904 -0.101178 + 17 6 0 3.815094 0.065922 -0.121454 + 18 6 0 4.251618 1.306985 0.355213 + 19 6 0 4.761621 -0.817047 -0.649256 + 20 6 0 5.592769 1.662287 0.284007 + 21 1 0 3.533108 2.002393 0.775931 + 22 6 0 6.105751 -0.463516 -0.715189 + 23 1 0 4.438234 -1.789929 -1.002814 + 24 6 0 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4.214360 5.270659 5.577761 + 30 C 4.096346 5.276442 5.481400 6.508171 6.816558 + 31 C 5.215416 6.406573 6.521799 7.675151 7.841406 + 32 C 5.413074 6.543929 6.573949 7.835899 7.857512 + 33 C 4.519026 5.540674 5.539640 6.821746 6.791160 + 34 H 2.744628 3.534198 3.577641 4.786696 4.824706 + 35 H 4.425529 5.570620 5.846552 6.710190 7.145667 + 36 H 6.166956 7.374399 7.499323 8.620302 8.808220 + 37 H 5.091708 5.990165 5.918569 7.224679 7.075384 + 38 S 1.806098 2.748700 3.183111 3.901912 4.501353 + 39 C 6.862659 7.977513 7.954941 9.264581 9.195491 + 40 H 7.478940 8.672779 8.720653 9.943024 9.996222 + 41 H 7.371014 8.346643 8.142068 9.681532 9.298470 + 42 H 7.093805 8.226023 8.275972 9.453601 9.507677 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862983 0.000000 + 23 H 4.285428 2.150049 0.000000 + 24 C 3.393101 1.390527 3.394004 0.000000 + 25 H 2.462983 3.389599 4.945815 2.152100 0.000000 + 26 H 4.947843 1.084924 2.470982 2.150679 4.290164 + 27 H 4.287961 2.152142 4.291426 1.084703 2.482331 + 28 C 3.558898 6.545762 5.812195 6.588391 5.952923 + 29 C 3.586260 6.415001 5.536429 6.549297 6.043996 + 30 C 4.802312 7.667738 6.701237 7.806385 7.223257 + 31 C 5.742570 8.825600 7.878381 8.903920 8.159558 + 32 C 5.754577 8.942574 8.091291 8.957154 8.120706 + 33 C 4.764029 7.875055 7.135609 7.866643 7.074078 + 34 H 2.995234 5.781910 5.195114 5.802476 5.247573 + 35 H 5.253298 7.868403 6.841107 8.063851 7.584839 + 36 H 6.715256 9.781667 8.785469 9.870637 9.107019 + 37 H 5.164778 8.202886 7.567868 8.141846 7.301028 + 38 S 2.899956 5.035995 4.172741 5.286361 5.135650 + 39 C 7.099500 10.352070 9.515527 10.326062 9.386592 + 40 H 7.878110 11.081186 10.131619 11.110160 10.216661 + 41 H 7.206077 10.675042 10.039331 10.507974 9.363073 + 42 H 7.484987 10.551999 9.654470 10.580869 9.738520 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482336 0.000000 + 28 C 7.528761 7.593022 0.000000 + 29 C 7.377037 7.583778 1.393805 0.000000 + 30 C 8.609698 8.828623 2.405447 1.393577 0.000000 + 31 C 9.788412 9.913110 2.773868 2.412248 1.389726 + 32 C 9.923312 9.945004 2.429593 2.813248 2.426332 + 33 C 8.855979 8.840501 1.388504 2.408866 2.769114 + 34 H 6.758613 6.787788 1.084629 2.154006 3.392032 + 35 H 8.764604 9.076048 3.392167 2.153961 1.084799 + 36 H 10.731986 10.875525 3.859557 3.390048 2.139911 + 37 H 9.170063 9.069818 2.138365 3.387303 3.855052 + 38 S 5.952306 6.327849 2.797714 1.781039 2.721768 + 39 C 11.334094 11.289645 3.807273 4.317930 3.810126 + 40 H 12.049063 12.094825 4.574758 4.826036 4.031738 + 41 H 11.693758 11.418377 4.230322 4.816171 4.370409 + 42 H 11.500248 11.545115 4.090435 4.818479 4.510583 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394598 0.000000 + 33 C 2.391131 1.396744 0.000000 + 34 H 3.858446 3.406924 2.145567 0.000000 + 35 H 2.144560 3.402606 3.853576 4.294344 0.000000 + 36 H 1.085783 2.149428 3.379975 4.944148 2.454709 + 37 H 3.379012 2.150158 1.086018 2.455971 4.939448 + 38 S 4.028223 4.592367 4.077267 2.965239 2.836986 + 39 C 2.528379 1.504701 2.522938 4.667976 4.671891 + 40 H 2.651457 2.155986 3.414569 5.521767 4.704719 + 41 H 3.143228 2.152901 2.952654 5.015410 5.228457 + 42 H 3.337659 2.155297 2.741246 4.798149 5.426530 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283251 0.000000 + 38 S 4.860787 4.935647 0.000000 + 39 C 2.735351 2.723155 6.096881 0.000000 + 40 H 2.417046 3.757470 6.565523 1.092271 0.000000 + 41 H 3.321834 2.986441 6.559835 1.095203 1.767335 + 42 H 3.635815 2.591367 6.583519 1.093177 1.771670 + 41 42 + 41 H 0.000000 + 42 H 1.763406 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.895750 -1.130396 3.046298 + 2 6 0 -3.208479 -0.713432 2.854331 + 3 6 0 -3.715042 -0.587442 1.567144 + 4 6 0 -2.932612 -0.867380 0.445960 + 5 6 0 -1.610696 -1.244741 0.669510 + 6 6 0 -1.087396 -1.396923 1.947320 + 7 1 0 -1.494459 -1.246047 4.047159 + 8 1 0 -3.840627 -0.496502 3.708665 + 9 1 0 -4.739539 -0.273579 1.402402 + 10 1 0 -0.061106 -1.711265 2.090646 + 11 53 0 -0.270623 -1.607272 -0.971720 + 12 6 0 -3.560969 -0.806078 -0.951343 + 13 8 0 -2.953849 -1.462808 -1.833436 + 14 8 0 -4.608105 -0.148335 -1.072967 + 15 6 0 1.782755 -1.103702 -0.687316 + 16 6 0 2.263447 -0.188028 0.165879 + 17 6 0 3.745874 0.031158 0.111728 + 18 6 0 4.284109 1.318242 0.003474 + 19 6 0 4.621157 -1.058470 0.138435 + 20 6 0 5.656726 1.506757 -0.098401 + 21 1 0 3.621277 2.176907 -0.010618 + 22 6 0 5.996285 -0.869266 0.042306 + 23 1 0 4.216902 -2.059353 0.242801 + 24 6 0 6.519326 0.413443 -0.078732 + 25 1 0 6.054509 2.511579 -0.194086 + 26 1 0 6.659373 -1.727536 0.069647 + 27 1 0 7.591284 0.562620 -0.151080 + 28 6 0 0.157736 1.967301 -0.801634 + 29 6 0 0.119256 1.650602 0.555169 + 30 6 0 -0.993133 2.017795 1.310031 + 31 6 0 -2.052768 2.688375 0.711003 + 32 6 0 -2.039049 2.993925 -0.649642 + 33 6 0 -0.916599 2.619544 -1.391827 + 34 1 0 1.015301 1.686221 -1.403294 + 35 1 0 -1.046882 1.761527 2.362754 + 36 1 0 -2.916000 2.956833 1.312404 + 37 1 0 -0.880019 2.841657 -2.454259 + 38 16 0 1.465110 0.853454 1.406833 + 39 6 0 -3.188745 3.712500 -1.302309 + 40 1 0 -4.084026 3.676246 -0.677639 + 41 1 0 -2.942625 4.765870 -1.473500 + 42 1 0 -3.429080 3.271428 -2.273253 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2625638 0.1131057 0.1013359 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3361.2341804008 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3361.1971890742 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3361.1917789602 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.18D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.93D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999696 0.024596 0.000966 -0.001220 Ang= 2.82 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38170467. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 705. + Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1845 56. + Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 881. + Iteration 1 A^-1*A deviation from orthogonality is 6.45D-14 for 3057 2553. + Error on total polarization charges = 0.06432 + SCF Done: E(RwB97XD) = -8316.25185820 A.U. after 16 cycles + NFock= 16 Conv=0.26D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.39 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000008535 0.000065316 0.000029155 + 2 6 0.000033386 -0.000059312 0.000018021 + 3 6 0.000013660 0.000021185 -0.000067009 + 4 6 -0.000071998 -0.000038356 -0.000050434 + 5 6 0.000160741 0.000087349 0.000203367 + 6 6 -0.000140193 -0.000063743 -0.000176968 + 7 1 -0.000009236 0.000000149 0.000013217 + 8 1 0.000007829 0.000014787 0.000000222 + 9 1 -0.000015589 -0.000014655 0.000009142 + 10 1 -0.000012880 0.000030495 -0.000045444 + 11 53 -0.000011072 -0.000042637 0.000110458 + 12 6 0.000007227 -0.000026616 0.000022381 + 13 8 0.000071577 -0.000012169 -0.000036360 + 14 8 -0.000048462 0.000081934 0.000089101 + 15 6 0.000011779 -0.000139379 -0.000019520 + 16 6 0.000153772 0.000179783 0.000027086 + 17 6 0.000012751 -0.000046100 -0.000024951 + 18 6 -0.000002346 0.000005799 0.000005246 + 19 6 -0.000004315 0.000005362 0.000000883 + 20 6 -0.000005112 -0.000004037 0.000012650 + 21 1 -0.000004632 0.000013010 0.000011745 + 22 6 0.000004304 -0.000017797 0.000020815 + 23 1 -0.000016605 0.000000143 -0.000006507 + 24 6 0.000000002 0.000023818 -0.000019577 + 25 1 0.000003991 0.000004967 -0.000001601 + 26 1 -0.000000217 -0.000001252 -0.000000370 + 27 1 0.000001331 0.000002324 -0.000002377 + 28 6 0.000006498 -0.000064097 -0.000109629 + 29 6 0.000056113 0.000184720 0.000169233 + 30 6 0.000049139 -0.000031585 0.000002018 + 31 6 -0.000042262 0.000135694 -0.000016165 + 32 6 -0.000078748 -0.000112650 -0.000051405 + 33 6 -0.000006653 -0.000018701 -0.000011705 + 34 1 -0.000041245 0.000019842 -0.000003802 + 35 1 -0.000013148 -0.000032199 0.000039338 + 36 1 -0.000001844 -0.000021347 -0.000029390 + 37 1 -0.000004574 -0.000026165 -0.000031477 + 38 16 -0.000095980 -0.000117510 -0.000107017 + 39 6 0.000033253 0.000001877 0.000036303 + 40 1 0.000002119 0.000013318 -0.000014428 + 41 1 0.000009068 0.000035047 0.000021239 + 42 1 -0.000002897 -0.000036613 -0.000015485 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000203367 RMS 0.000060186 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000312537 RMS 0.000069989 + Search for a local minimum. + Step number 81 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 51 53 57 + 58 60 61 63 65 + 67 66 68 64 69 + 70 71 72 73 74 + 75 76 77 78 79 + 80 81 + DE= -6.56D-05 DEPred=-1.66D-05 R= 3.94D+00 + TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 8.4090D-02 4.6685D-01 + Trust test= 3.94D+00 RLast= 1.56D-01 DXMaxT set to 8.41D-02 + ITU= 1 -1 1 -1 1 -1 -1 1 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 + ITU= 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 + ITU= -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 + ITU= 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 + ITU= 0 + Eigenvalues --- 0.00009 0.00270 0.00516 0.00698 0.01004 + Eigenvalues --- 0.01453 0.01479 0.01606 0.01689 0.01746 + Eigenvalues --- 0.01763 0.01843 0.01913 0.01942 0.02118 + Eigenvalues --- 0.02191 0.02223 0.02249 0.02383 0.02415 + Eigenvalues --- 0.02453 0.02520 0.02545 0.02578 0.02693 + Eigenvalues --- 0.02707 0.02780 0.02820 0.02886 0.02914 + Eigenvalues --- 0.02947 0.03020 0.03409 0.04520 0.05469 + Eigenvalues --- 0.05618 0.06454 0.09754 0.10519 0.10557 + Eigenvalues --- 0.10703 0.11167 0.11277 0.11408 0.11587 + Eigenvalues --- 0.11720 0.11793 0.12140 0.12212 0.12235 + Eigenvalues --- 0.12344 0.12462 0.12549 0.12591 0.13498 + Eigenvalues --- 0.13878 0.15512 0.16555 0.17044 0.17852 + Eigenvalues --- 0.18519 0.18659 0.18835 0.18934 0.19313 + Eigenvalues --- 0.19400 0.19413 0.19494 0.19971 0.20257 + Eigenvalues --- 0.20585 0.21411 0.23355 0.23682 0.25605 + Eigenvalues --- 0.26833 0.27620 0.28709 0.30409 0.31716 + Eigenvalues --- 0.32043 0.32625 0.33723 0.34005 0.34707 + Eigenvalues --- 0.35525 0.36007 0.36063 0.36073 0.36110 + Eigenvalues --- 0.36156 0.36237 0.36259 0.36296 0.36388 + Eigenvalues --- 0.36464 0.36523 0.37038 0.37504 0.39624 + Eigenvalues --- 0.41809 0.42325 0.42333 0.42632 0.43034 + Eigenvalues --- 0.46746 0.47481 0.47776 0.47822 0.48007 + Eigenvalues --- 0.48119 0.49515 0.51444 0.51760 0.52597 + Eigenvalues --- 0.55113 0.58834 0.75630 0.81930 2.85582 + Eigenvalue 1 is 8.82D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42131 -0.41735 -0.40604 -0.40220 -0.39824 + D93 D76 D77 D31 D30 + 1 -0.38692 0.06031 0.05765 0.03644 -0.02615 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 + RFO step: Lambda=-2.22259825D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.37160 0.00000 0.62840 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.02622749 RMS(Int)= 0.00014906 + Iteration 2 RMS(Cart)= 0.00029585 RMS(Int)= 0.00000094 + Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000094 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62799 -0.00004 -0.00017 0.00000 -0.00017 2.62782 + R2 2.62680 -0.00000 0.00003 0.00000 0.00003 2.62683 + R3 2.04940 0.00000 0.00003 0.00000 0.00003 2.04943 + R4 2.62484 0.00003 0.00010 0.00000 0.00010 2.62493 + R5 2.04977 -0.00001 -0.00001 0.00000 -0.00001 2.04976 + R6 2.63724 -0.00004 0.00008 0.00000 0.00008 2.63732 + R7 2.04863 0.00001 0.00013 0.00000 0.00013 2.04875 + R8 2.63197 0.00004 0.00038 0.00000 0.00038 2.63236 + R9 2.89754 -0.00005 0.00000 0.00000 0.00000 2.89754 + R10 2.62516 -0.00022 -0.00063 0.00000 -0.00063 2.62452 + R11 4.06219 -0.00005 -0.00105 0.00000 -0.00105 4.06113 + R12 2.04634 -0.00002 -0.00016 0.00000 -0.00016 2.04618 + R13 4.03129 0.00000 -0.00041 0.00000 -0.00041 4.03088 + R14 2.37383 0.00007 -0.00027 0.00000 -0.00027 2.37356 + R15 2.34806 0.00010 0.00049 0.00000 0.00049 2.34856 + R16 2.53355 0.00001 -0.00026 0.00000 -0.00026 2.53329 + R17 2.83368 -0.00001 -0.00042 0.00000 -0.00042 2.83326 + R18 3.41303 -0.00002 -0.00140 0.00000 -0.00140 3.41163 + R19 2.64427 0.00002 -0.00002 0.00000 -0.00002 2.64425 + R20 2.64165 -0.00002 -0.00024 0.00000 -0.00024 2.64141 + R21 2.62529 -0.00000 -0.00008 0.00000 -0.00008 2.62521 + R22 2.05003 0.00002 0.00012 0.00000 0.00012 2.05015 + R23 2.62938 0.00001 0.00005 0.00000 0.00005 2.62943 + R24 2.04936 0.00001 0.00005 0.00000 0.00005 2.04940 + R25 2.63195 0.00000 0.00004 0.00000 0.00005 2.63199 + R26 2.05020 0.00001 0.00001 0.00000 0.00001 2.05021 + R27 2.62772 0.00002 0.00007 0.00000 0.00007 2.62778 + R28 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 + R29 2.04979 0.00000 0.00000 0.00000 0.00000 2.04980 + R30 2.63391 0.00005 -0.00026 0.00000 -0.00026 2.63364 + R31 2.62389 0.00001 0.00049 0.00000 0.00049 2.62438 + R32 2.04965 -0.00003 -0.00012 0.00000 -0.00012 2.04953 + R33 2.63348 0.00003 0.00065 0.00000 0.00065 2.63413 + R34 3.36568 0.00004 -0.00018 0.00000 -0.00018 3.36550 + R35 2.62620 0.00006 -0.00022 0.00000 -0.00022 2.62598 + R36 2.04997 0.00005 0.00040 0.00000 0.00040 2.05037 + R37 2.63541 -0.00006 -0.00003 0.00000 -0.00003 2.63538 + R38 2.05183 -0.00001 -0.00004 0.00000 -0.00004 2.05179 + R39 2.63946 0.00002 -0.00063 0.00000 -0.00062 2.63884 + R40 2.84347 -0.00004 -0.00015 0.00000 -0.00015 2.84332 + R41 2.05228 0.00000 0.00001 0.00000 0.00001 2.05228 + R42 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3.857911 3.414332 2.152736 + 11 I 4.360112 4.905776 4.398507 3.105022 2.149060 + 12 C 4.342725 3.822866 2.532140 1.533314 2.574201 + 13 O 5.003638 4.752557 3.590965 2.355708 2.850500 + 14 O 5.028510 4.207374 2.821635 2.372748 3.635940 + 15 C 5.251889 6.140035 5.968293 4.856930 3.662159 + 16 C 5.157392 6.128800 6.160451 5.252305 4.053331 + 17 C 6.481443 7.526068 7.634932 6.751271 5.541958 + 18 C 7.320470 8.276086 8.371769 7.551858 6.464543 + 19 C 7.164309 8.317528 8.486089 7.571741 6.269796 + 20 C 8.609915 9.613616 9.749272 8.927044 7.812334 + 21 H 7.122135 7.947517 7.991774 7.234496 6.285718 + 22 C 8.477901 9.650086 9.849316 8.946322 7.654227 + 23 H 6.822156 8.014147 8.195390 7.264241 5.915700 + 24 C 9.131735 10.240534 10.423397 9.556290 8.339179 + 25 H 9.335990 10.276273 10.398705 9.618667 8.580819 + 26 H 9.113140 10.332984 10.562979 9.649210 8.320970 + 27 H 10.178510 11.301684 11.503543 10.640823 9.422005 + 28 C 5.310951 5.606102 5.171261 4.340580 3.918920 + 29 C 4.219757 4.666850 4.544914 3.955403 3.368913 + 30 C 3.684369 3.828507 3.785389 3.603177 3.394063 + 31 C 4.440663 4.148835 3.760410 3.680048 3.959002 + 32 C 5.489496 5.178781 4.489310 4.085500 4.437768 + 33 C 5.841851 5.808505 5.130513 4.382273 4.397496 + 34 H 5.980537 6.419115 5.987699 5.008367 4.408035 + 35 H 3.089186 3.339372 3.683211 3.807485 3.530089 + 36 H 4.520438 3.963037 3.646185 3.945289 4.457992 + 37 H 6.804558 6.735244 5.930355 5.075754 5.147560 + 38 S 4.230126 5.139490 5.384783 4.823835 3.796226 + 39 C 6.580253 6.008066 5.143306 4.878137 5.540064 + 40 H 6.393794 5.623418 4.762897 4.772900 5.631536 + 41 H 7.436592 6.911382 6.144437 5.919138 6.495197 + 42 H 7.038364 6.457008 5.420070 4.963722 5.681161 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144474 0.000000 + 8 H 3.390051 2.486015 0.000000 + 9 H 3.859194 4.297573 2.485174 0.000000 + 10 H 1.082791 2.470216 4.287068 4.941948 0.000000 + 11 I 3.038044 5.178329 5.990185 5.233054 3.070100 + 12 C 3.856033 5.426699 4.678247 2.684926 4.724176 + 13 O 4.217125 6.062268 5.693031 3.879657 4.881660 + 14 O 4.802906 6.091869 4.855454 2.482849 5.754205 + 15 C 3.918171 5.772587 7.171405 6.901454 3.403715 + 16 C 3.994214 5.517775 7.074447 7.118151 3.394077 + 17 C 5.379690 6.697916 8.427337 8.595157 4.651213 + 18 C 6.334774 7.518399 9.119157 9.268820 5.708035 + 19 C 6.022287 7.294442 9.226801 9.491424 5.144451 + 20 C 7.635687 8.732186 10.437224 10.654473 6.935660 + 21 H 6.229415 7.375148 8.752729 8.819771 5.759146 + 22 C 7.379587 8.539628 10.531747 10.850552 6.480459 + 23 H 5.639667 6.950585 8.940999 9.224133 4.707186 + 24 C 8.097708 9.195703 11.088500 11.383323 7.273413 + 25 H 8.428488 9.454435 11.060326 11.257937 7.791002 + 26 H 8.007497 9.129222 11.214303 11.584968 7.052932 + 27 H 9.162641 10.204079 12.134475 12.463192 8.319324 + 28 C 4.486269 6.009059 6.470250 5.782708 4.656760 + 29 C 3.544560 4.788237 5.478634 5.288938 3.682672 + 30 C 3.465412 4.255224 4.474300 4.406971 3.907665 + 31 C 4.355117 5.140564 4.682053 4.053367 5.001092 + 32 C 5.154817 6.296500 5.805790 4.666818 5.763810 + 33 C 5.186182 6.647725 6.594977 5.495468 5.590656 + 34 H 4.981091 6.645643 7.340883 6.652453 4.963359 + 35 H 3.196097 3.454556 3.844265 4.369610 3.617426 + 36 H 4.749694 5.162223 4.262105 3.724772 5.508499 + 37 H 6.068371 7.650792 7.540599 6.212213 6.449332 + 38 S 3.442243 4.481633 5.941389 6.314058 3.053193 + 39 C 6.372821 7.427610 6.502377 5.004243 7.090618 + 40 H 6.400389 7.225791 5.970444 4.436943 7.228110 + 41 H 7.247603 8.215564 7.348718 6.008725 7.901149 + 42 H 6.695829 7.967101 7.032073 5.236918 7.415823 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387426 0.000000 + 13 O 2.826909 1.256032 0.000000 + 14 O 4.576531 1.242803 2.246229 0.000000 + 15 C 2.133050 5.356865 4.888845 6.467335 0.000000 + 16 C 3.120646 5.965577 5.738001 6.980753 1.340559 + 17 C 4.471293 7.431160 7.138455 8.433958 2.403719 + 18 C 5.499943 8.178791 7.970212 9.064324 3.548125 + 19 C 5.045751 8.260271 7.840697 9.350106 2.956426 + 20 C 6.751096 9.535505 9.271675 10.428842 4.706739 + 21 H 5.512357 7.826898 7.735278 8.602311 3.819256 + 22 C 6.390312 9.608847 9.164591 10.681476 4.282295 + 23 H 4.669773 7.972908 7.492066 9.126318 2.775248 + 24 C 7.138917 10.187230 9.814503 11.174732 5.009429 + 25 H 7.586707 10.191445 9.980504 11.006917 5.616144 + 26 H 7.008009 10.313910 9.803914 11.431283 4.974359 + 27 H 8.195330 11.259419 10.866902 12.242234 6.065175 + 28 C 3.593392 4.617295 4.737438 5.190343 3.467193 + 29 C 3.628358 4.684061 5.005310 5.318228 3.451929 + 30 C 4.369236 4.474536 5.129689 4.875764 4.641235 + 31 C 4.969434 4.187536 4.998781 4.245168 5.581320 + 32 C 4.949983 4.102317 4.722617 4.068609 5.606146 + 33 C 4.289797 4.318204 4.576226 4.582173 4.646764 + 34 H 3.533701 5.189580 5.056942 5.877109 2.959337 + 35 H 4.837324 4.946434 5.684945 5.361158 5.068481 + 36 H 5.779164 4.492262 5.486774 4.322275 6.537050 + 37 H 4.710512 4.714634 4.787779 4.904980 5.065661 + 38 S 3.837291 5.803301 5.961833 6.642516 2.881731 + 39 C 6.088153 4.541800 5.229719 4.101071 6.952824 + 40 H 6.516864 4.496980 5.386709 3.846108 7.561003 + 41 H 6.949140 5.627241 6.268552 5.185587 7.589305 + 42 H 5.977330 4.297816 4.815559 3.805819 6.992886 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499298 0.000000 + 18 C 2.524825 1.399276 0.000000 + 19 C 2.513238 1.397773 2.404518 0.000000 + 20 C 3.801422 2.423149 1.389199 2.776628 0.000000 + 21 H 2.731961 2.152994 1.084893 3.389894 2.144824 + 22 C 3.796184 2.424587 2.778335 1.391435 2.404409 + 23 H 2.705691 2.146523 3.386720 1.084497 3.861091 + 24 C 4.304483 2.805754 2.412793 2.411815 1.392791 + 25 H 4.667259 3.402192 2.144208 3.861534 1.084926 + 26 H 4.658609 3.403244 3.863196 2.146430 3.390375 + 27 H 5.389138 3.890458 3.395870 3.396112 2.153265 + 28 C 3.159962 4.176895 4.255776 5.470995 5.565241 + 29 C 2.851972 3.995348 4.210854 5.270068 5.573909 + 30 C 4.100918 5.275544 5.473635 6.509409 6.807218 + 31 C 5.218685 6.405058 6.513523 7.675768 7.831308 + 32 C 5.413492 6.542525 6.569141 7.835388 7.851778 + 33 C 4.516077 5.539582 5.539772 6.819909 6.791638 + 34 H 2.734980 3.533557 3.586940 4.782494 4.835333 + 35 H 4.433575 5.571093 5.837795 6.713753 7.134582 + 36 H 6.171663 7.372887 7.489084 8.621708 8.795354 + 37 H 5.086504 5.989146 5.921900 7.221813 7.079969 + 38 S 1.805359 2.750048 3.187144 3.901536 4.505372 + 39 C 6.863440 7.976119 7.949377 9.264393 9.188598 + 40 H 7.475074 8.669652 8.718003 9.939198 9.993662 + 41 H 7.377562 8.352050 8.143419 9.688627 9.299056 + 42 H 7.093923 8.219773 8.260224 9.450254 9.488298 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863210 0.000000 + 23 H 4.285311 2.150564 0.000000 + 24 C 3.393208 1.390561 3.394366 0.000000 + 25 H 2.463234 3.389648 4.945997 2.152030 0.000000 + 26 H 4.948072 1.084922 2.471877 2.150655 4.290102 + 27 H 4.288029 2.152162 4.291915 1.084705 2.482128 + 28 C 3.562794 6.544476 5.806754 6.589075 5.957206 + 29 C 3.581542 6.413457 5.536510 6.546346 6.039474 + 30 C 4.790977 7.665972 6.706116 7.800068 7.210781 + 31 C 5.730806 8.823259 7.882439 8.896848 8.146072 + 32 C 5.748032 8.940685 8.091791 8.952852 8.113437 + 33 C 4.764980 7.873907 7.131837 7.866315 7.075663 + 34 H 3.010877 5.781727 5.184654 5.808228 5.262886 + 35 H 5.239990 7.867748 6.850267 8.056904 7.569276 + 36 H 6.700685 9.779119 8.791821 9.861749 9.089425 + 37 H 5.170603 8.202106 7.561051 8.144074 7.308569 + 38 S 2.905618 5.036648 4.170392 5.288908 5.140828 + 39 C 7.091879 10.350138 9.516784 10.320987 9.377535 + 40 H 7.875963 11.077597 10.126417 11.107022 10.214882 + 41 H 7.204708 10.681012 10.047536 10.510890 9.361292 + 42 H 7.465080 10.544037 9.656106 10.565493 9.713734 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482267 0.000000 + 28 C 7.526810 7.594145 0.000000 + 29 C 7.376043 7.580543 1.393665 0.000000 + 30 C 8.609569 8.821191 2.405711 1.393920 0.000000 + 31 C 9.787720 9.904765 2.773660 2.412114 1.389609 + 32 C 9.922211 9.940027 2.429585 2.813261 2.426520 + 33 C 8.854502 8.840363 1.388763 2.408912 2.769312 + 34 H 6.756417 6.794711 1.084566 2.154154 3.392451 + 35 H 8.766250 9.067518 3.392930 2.155054 1.085011 + 36 H 10.731666 10.864839 3.859320 3.389860 2.139529 + 37 H 9.168171 9.072816 2.138554 3.387303 3.855247 + 38 S 5.952385 6.330687 2.798928 1.780944 2.720550 + 39 C 11.333165 11.283614 3.807438 4.317860 3.809935 + 40 H 12.045255 12.091750 4.571260 4.826355 4.036320 + 41 H 11.700909 11.420580 4.243757 4.814645 4.355218 + 42 H 11.494522 11.527294 4.081331 4.819290 4.519914 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394581 0.000000 + 33 C 2.390775 1.396413 0.000000 + 34 H 3.858170 3.406619 2.145477 0.000000 + 35 H 2.144303 3.402682 3.853954 4.295476 0.000000 + 36 H 1.085759 2.149368 3.379571 4.943843 2.453784 + 37 H 3.378701 2.149861 1.086022 2.455710 4.939815 + 38 S 4.027190 4.592362 4.078258 2.967856 2.835816 + 39 C 2.528007 1.504619 2.522916 4.667857 4.671321 + 40 H 2.658420 2.156126 3.409292 5.516059 4.710782 + 41 H 3.122985 2.152624 2.972544 5.035774 5.206232 + 42 H 3.349348 2.155103 2.726913 4.783671 5.439970 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.282886 0.000000 + 38 S 4.859230 4.937030 0.000000 + 39 C 2.734788 2.723344 6.096774 0.000000 + 40 H 2.429970 3.748697 6.565507 1.092314 0.000000 + 41 H 3.288586 3.022965 6.558822 1.095348 1.766969 + 42 H 3.654772 2.563770 6.584006 1.093057 1.771719 + 41 42 + 41 H 0.000000 + 42 H 1.763990 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.923155 -1.026975 3.060321 + 2 6 0 -3.233189 -0.614378 2.842842 + 3 6 0 -3.727948 -0.530885 1.547576 + 4 6 0 -2.935735 -0.847896 0.443205 + 5 6 0 -1.616782 -1.221084 0.691195 + 6 6 0 -1.106329 -1.332898 1.977976 + 7 1 0 -1.531198 -1.110115 4.068101 + 8 1 0 -3.872525 -0.368009 3.683730 + 9 1 0 -4.750503 -0.221263 1.363448 + 10 1 0 -0.082383 -1.645344 2.140296 + 11 53 0 -0.263572 -1.641765 -0.924450 + 12 6 0 -3.552950 -0.833457 -0.960323 + 13 8 0 -2.945080 -1.528080 -1.812149 + 14 8 0 -4.593179 -0.170964 -1.113901 + 15 6 0 1.787453 -1.121496 -0.655159 + 16 6 0 2.267591 -0.184555 0.174724 + 17 6 0 3.748843 0.038228 0.110253 + 18 6 0 4.281306 1.324342 -0.032453 + 19 6 0 4.628109 -1.047183 0.160689 + 20 6 0 5.652711 1.515327 -0.144925 + 21 1 0 3.614984 2.179867 -0.065376 + 22 6 0 6.002135 -0.855185 0.054478 + 23 1 0 4.227292 -2.046553 0.290070 + 24 6 0 6.519579 0.426050 -0.101569 + 25 1 0 6.046399 2.518851 -0.267446 + 26 1 0 6.668774 -1.709905 0.100305 + 27 1 0 7.590613 0.577420 -0.182548 + 28 6 0 0.146179 1.927143 -0.838045 + 29 6 0 0.121658 1.660111 0.529579 + 30 6 0 -0.980686 2.059843 1.283279 + 31 6 0 -2.042938 2.714869 0.672070 + 32 6 0 -2.042899 2.971838 -0.698632 + 33 6 0 -0.931410 2.564343 -1.439246 + 34 1 0 0.994986 1.619847 -1.439192 + 35 1 0 -1.025327 1.841015 2.345056 + 36 1 0 -2.898137 3.008979 1.272909 + 37 1 0 -0.906041 2.747307 -2.509445 + 38 16 0 1.467084 0.877789 1.395352 + 39 6 0 -3.194769 3.676294 -1.362573 + 40 1 0 -4.096944 3.625487 -0.748857 + 41 1 0 -2.961521 4.733928 -1.526257 + 42 1 0 -3.417060 3.235384 -2.337745 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2629643 0.1131747 0.1011988 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3361.4455612515 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3361.4085194381 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3361.4031066793 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 9.01D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999926 0.012134 0.000700 -0.000264 Ang= 1.39 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37807500. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3537. + Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 902 255. + Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3537. + Iteration 1 A^-1*A deviation from orthogonality is 1.21D-14 for 2963 2539. + Error on total polarization charges = 0.06428 + SCF Done: E(RwB97XD) = -8316.25188037 A.U. after 15 cycles + NFock= 15 Conv=0.52D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000026733 -0.000083808 -0.000034184 + 2 6 -0.000006016 0.000000999 -0.000038722 + 3 6 -0.000007192 0.000148557 0.000048415 + 4 6 -0.000045048 -0.000181989 0.000046609 + 5 6 -0.000187292 0.000044806 0.000000043 + 6 6 0.000081720 -0.000083483 0.000155371 + 7 1 0.000016647 0.000009184 -0.000011456 + 8 1 -0.000001470 0.000003012 -0.000000486 + 9 1 0.000041064 -0.000007684 0.000009787 + 10 1 0.000065292 -0.000001922 0.000045705 + 11 53 0.000058133 -0.000030993 -0.000185610 + 12 6 -0.000043031 0.000158137 0.000260912 + 13 8 -0.000051552 0.000010561 -0.000097400 + 14 8 0.000083514 -0.000167846 -0.000210920 + 15 6 -0.000003627 -0.000071994 -0.000069984 + 16 6 -0.000053308 -0.000086145 -0.000107523 + 17 6 -0.000041719 0.000092437 0.000040469 + 18 6 0.000027817 -0.000020288 0.000016563 + 19 6 -0.000010408 0.000027325 -0.000034656 + 20 6 0.000022133 0.000016814 0.000021540 + 21 1 -0.000006115 -0.000019849 0.000009127 + 22 6 0.000003028 0.000019570 -0.000046800 + 23 1 0.000057803 -0.000023692 0.000038921 + 24 6 -0.000003049 -0.000038678 0.000025404 + 25 1 -0.000005886 0.000007424 -0.000007011 + 26 1 -0.000002979 -0.000007211 0.000000098 + 27 1 0.000001401 -0.000005583 0.000001088 + 28 6 0.000090158 0.000009400 0.000144159 + 29 6 -0.000032851 -0.000089132 -0.000132191 + 30 6 -0.000120367 0.000096719 -0.000011386 + 31 6 0.000034325 -0.000099670 0.000160493 + 32 6 0.000021881 0.000116746 -0.000195065 + 33 6 -0.000045082 0.000003477 0.000047689 + 34 1 -0.000015895 0.000004665 0.000025372 + 35 1 0.000068718 0.000091326 -0.000082288 + 36 1 -0.000028974 -0.000003535 -0.000000009 + 37 1 0.000012945 -0.000024060 -0.000002198 + 38 16 0.000087963 0.000142958 0.000121079 + 39 6 -0.000009488 0.000012048 0.000009245 + 40 1 0.000009616 0.000011238 0.000026252 + 41 1 -0.000019987 0.000000792 0.000000306 + 42 1 -0.000016087 0.000019364 0.000013242 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000260912 RMS 0.000073536 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000889780 RMS 0.000135871 + Search for a local minimum. + Step number 82 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + 72 73 74 75 76 + 77 78 79 80 81 + 82 + DE= -2.22D-05 DEPred=-4.26D-06 R= 5.20D+00 + TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.4142D-01 3.9545D-01 + Trust test= 5.20D+00 RLast= 1.32D-01 DXMaxT set to 1.41D-01 + ITU= 1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 0 0 0 -1 -1 -1 1 -1 + ITU= -1 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 + ITU= 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 + ITU= -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 + ITU= 1 0 + Eigenvalues --- 0.00011 0.00345 0.00507 0.00666 0.01097 + Eigenvalues --- 0.01413 0.01597 0.01614 0.01705 0.01757 + Eigenvalues --- 0.01818 0.01846 0.01887 0.01974 0.02065 + Eigenvalues --- 0.02126 0.02177 0.02272 0.02369 0.02403 + Eigenvalues --- 0.02433 0.02475 0.02547 0.02581 0.02664 + Eigenvalues --- 0.02730 0.02819 0.02837 0.02897 0.02921 + Eigenvalues --- 0.02950 0.03049 0.03505 0.04686 0.05594 + Eigenvalues --- 0.05798 0.06617 0.10309 0.10394 0.10614 + Eigenvalues --- 0.10699 0.11143 0.11259 0.11400 0.11595 + Eigenvalues --- 0.11762 0.11826 0.12128 0.12220 0.12235 + Eigenvalues --- 0.12329 0.12421 0.12507 0.12578 0.13482 + Eigenvalues --- 0.13949 0.15670 0.16334 0.16951 0.18327 + Eigenvalues --- 0.18637 0.18782 0.18849 0.19093 0.19340 + Eigenvalues --- 0.19418 0.19486 0.19533 0.19976 0.20507 + Eigenvalues --- 0.20737 0.21446 0.23627 0.24094 0.25499 + Eigenvalues --- 0.27205 0.28340 0.29395 0.30632 0.31811 + Eigenvalues --- 0.32589 0.33428 0.33798 0.34155 0.34779 + Eigenvalues --- 0.35704 0.36041 0.36062 0.36102 0.36118 + Eigenvalues --- 0.36188 0.36252 0.36272 0.36309 0.36466 + Eigenvalues --- 0.36486 0.36526 0.37194 0.39353 0.40013 + Eigenvalues --- 0.41946 0.42319 0.42559 0.42700 0.43196 + Eigenvalues --- 0.46801 0.47493 0.47751 0.47827 0.47972 + Eigenvalues --- 0.48038 0.50182 0.51511 0.51767 0.53322 + Eigenvalues --- 0.55076 0.59348 0.75095 0.82185 2.50909 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 + RFO step: Lambda=-1.00527445D-05. + DidBck=F Rises=F RFO-DIIS coefs: 1.08475 0.33544 0.64600 -0.37581 -0.55745 + RFO-DIIS coefs: 0.27605 0.10577 -0.59036 -0.33469 0.41031 + Iteration 1 RMS(Cart)= 0.00579589 RMS(Int)= 0.00000975 + Iteration 2 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000119 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62782 0.00003 0.00004 0.00006 0.00011 2.62793 + R2 2.62683 -0.00003 -0.00005 -0.00003 -0.00008 2.62675 + R3 2.04943 -0.00001 -0.00002 -0.00000 -0.00002 2.04941 + R4 2.62493 -0.00001 -0.00004 -0.00004 -0.00008 2.62485 + R5 2.04976 -0.00000 0.00001 -0.00002 -0.00001 2.04975 + R6 2.63732 -0.00004 -0.00006 0.00006 0.00000 2.63733 + R7 2.04875 -0.00004 -0.00006 -0.00004 -0.00011 2.04865 + R8 2.63236 -0.00000 -0.00030 0.00029 -0.00002 2.63234 + R9 2.89754 0.00005 -0.00006 0.00028 0.00022 2.89776 + R10 2.62452 0.00020 0.00021 0.00033 0.00053 2.62505 + R11 4.06113 0.00018 -0.00014 0.00191 0.00177 4.06291 + R12 2.04618 0.00006 0.00005 0.00015 0.00020 2.04637 + R13 4.03088 0.00009 -0.00002 -0.00135 -0.00137 4.02951 + R14 2.37356 0.00006 0.00019 0.00003 0.00022 2.37378 + R15 2.34856 -0.00019 -0.00025 -0.00001 -0.00026 2.34830 + R16 2.53329 0.00022 0.00021 -0.00021 0.00000 2.53329 + R17 2.83326 0.00005 0.00022 0.00009 0.00030 2.83357 + R18 3.41163 0.00018 0.00003 0.00079 0.00082 3.41245 + R19 2.64425 -0.00000 0.00003 -0.00002 0.00001 2.64426 + R20 2.64141 0.00005 0.00015 0.00008 0.00023 2.64164 + R21 2.62521 0.00002 0.00005 0.00005 0.00010 2.62531 + R22 2.05015 -0.00001 -0.00007 0.00000 -0.00006 2.05009 + R23 2.62943 -0.00001 -0.00005 -0.00004 -0.00008 2.62935 + R24 2.04940 -0.00001 -0.00003 -0.00002 -0.00005 2.04935 + R25 2.63199 0.00001 -0.00003 -0.00003 -0.00006 2.63193 + R26 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 + R27 2.62778 -0.00002 -0.00004 0.00002 -0.00002 2.62776 + R28 2.05021 0.00000 -0.00000 0.00001 0.00001 2.05021 + R29 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04979 + R30 2.63364 -0.00010 -0.00039 -0.00002 -0.00041 2.63324 + R31 2.62438 0.00008 0.00027 0.00006 0.00034 2.62472 + R32 2.04953 -0.00003 0.00003 -0.00008 -0.00005 2.04949 + R33 2.63413 -0.00000 0.00025 -0.00009 0.00016 2.63429 + R34 3.36550 0.00010 0.00002 -0.00011 -0.00009 3.36541 + R35 2.62598 -0.00005 -0.00033 -0.00009 -0.00042 2.62556 + R36 2.05037 -0.00011 -0.00020 -0.00009 -0.00029 2.05009 + R37 2.63538 0.00011 0.00054 0.00006 0.00060 2.63597 + R38 2.05179 0.00002 0.00005 0.00001 0.00006 2.05184 + R39 2.63884 -0.00001 -0.00019 -0.00006 -0.00025 2.63859 + R40 2.84332 0.00004 -0.00001 0.00023 0.00022 2.84354 + R41 2.05228 -0.00002 -0.00004 0.00001 -0.00003 2.05225 + R42 2.06417 0.00000 0.00006 -0.00004 0.00002 2.06420 + R43 2.06991 0.00000 -0.00002 -0.00000 -0.00002 2.06989 + R44 2.06558 -0.00001 -0.00006 -0.00000 -0.00006 2.06552 + A1 2.09106 0.00001 0.00001 0.00013 0.00014 2.09119 + A2 2.10430 0.00002 0.00008 0.00003 0.00011 2.10441 + A3 2.08782 -0.00003 -0.00008 -0.00017 -0.00025 2.08757 + A4 2.09350 0.00004 0.00021 -0.00009 0.00012 2.09361 + A5 2.09605 -0.00002 -0.00009 0.00003 -0.00006 2.09599 + A6 2.09359 -0.00003 -0.00012 0.00006 -0.00006 2.09353 + A7 2.12005 -0.00002 -0.00016 -0.00001 -0.00017 2.11987 + A8 2.10770 0.00000 0.00005 -0.00005 -0.00000 2.10770 + A9 2.05541 0.00001 0.00010 0.00006 0.00017 2.05558 + A10 2.04593 0.00003 -0.00014 0.00028 0.00014 2.04607 + A11 2.08713 0.00006 0.00040 -0.00035 0.00005 2.08719 + A12 2.14912 -0.00009 -0.00026 0.00006 -0.00020 2.14892 + A13 2.13474 -0.00001 0.00043 -0.00044 -0.00001 2.13473 + A14 2.11159 -0.00004 -0.00001 -0.00024 -0.00025 2.11134 + A15 2.03684 0.00005 -0.00043 0.00068 0.00026 2.03710 + A16 2.08028 -0.00006 -0.00041 0.00015 -0.00026 2.08002 + A17 2.09724 -0.00000 0.00006 -0.00009 -0.00003 2.09721 + A18 2.10562 0.00007 0.00035 -0.00006 0.00030 2.10592 + A19 2.05195 0.00030 -0.00130 0.00083 -0.00047 2.05149 + A20 2.00508 0.00002 0.00009 0.00000 0.00009 2.00517 + A21 2.04323 0.00018 0.00022 0.00043 0.00065 2.04388 + A22 2.23454 -0.00020 -0.00033 -0.00045 -0.00078 2.23376 + A23 2.20560 0.00089 -0.00070 0.00151 0.00081 2.20641 + A24 2.01649 -0.00018 0.00039 0.00029 0.00068 2.01717 + A25 2.30637 0.00070 0.00064 0.00011 0.00074 2.30711 + A26 1.96027 -0.00052 -0.00102 -0.00041 -0.00143 1.95884 + A27 2.11403 0.00001 0.00034 0.00027 0.00061 2.11465 + A28 2.09964 0.00003 -0.00008 -0.00008 -0.00016 2.09948 + A29 2.06922 -0.00004 -0.00024 -0.00019 -0.00043 2.06878 + A30 2.10630 0.00002 0.00015 0.00010 0.00025 2.10655 + A31 2.08770 -0.00003 -0.00008 0.00002 -0.00006 2.08763 + A32 2.08914 0.00000 -0.00006 -0.00012 -0.00018 2.08896 + A33 2.10746 0.00002 0.00011 0.00012 0.00023 2.10769 + A34 2.07990 0.00004 0.00038 -0.00005 0.00032 2.08022 + A35 2.09581 -0.00006 -0.00050 -0.00006 -0.00056 2.09525 + A36 2.09947 -0.00001 -0.00002 0.00004 0.00003 2.09949 + A37 2.08809 -0.00000 -0.00008 -0.00006 -0.00014 2.08795 + A38 2.09563 0.00001 0.00010 0.00002 0.00011 2.09574 + A39 2.09805 0.00000 0.00004 0.00003 0.00006 2.09811 + A40 2.08845 -0.00001 -0.00011 -0.00001 -0.00012 2.08832 + A41 2.09667 0.00000 0.00007 -0.00002 0.00005 2.09673 + A42 2.08574 0.00000 -0.00004 -0.00010 -0.00014 2.08560 + A43 2.09797 0.00000 0.00005 0.00004 0.00009 2.09806 + A44 2.09946 -0.00001 -0.00002 0.00006 0.00004 2.09950 + A45 2.09333 0.00003 0.00003 -0.00009 -0.00005 2.09328 + A46 2.09832 -0.00002 -0.00025 0.00029 0.00005 2.09837 + A47 2.09130 -0.00001 0.00019 -0.00018 0.00001 2.09131 + A48 2.08239 -0.00007 -0.00013 -0.00007 -0.00020 2.08219 + A49 2.15068 0.00005 0.00019 0.00030 0.00049 2.15117 + A50 2.04941 0.00001 -0.00021 -0.00017 -0.00038 2.04903 + A51 2.09656 0.00011 0.00024 0.00024 0.00048 2.09705 + A52 2.09882 -0.00012 -0.00032 -0.00058 -0.00090 2.09792 + A53 2.08753 0.00001 0.00009 0.00035 0.00044 2.08797 + A54 2.11665 -0.00004 -0.00014 -0.00017 -0.00031 2.11634 + A55 2.07874 0.00003 0.00024 0.00002 0.00026 2.07901 + A56 2.08750 0.00001 -0.00009 0.00015 0.00006 2.08756 + A57 2.05730 -0.00006 -0.00013 -0.00001 -0.00013 2.05717 + A58 2.11760 -0.00008 -0.00056 0.00004 -0.00052 2.11708 + A59 2.10824 0.00014 0.00069 -0.00004 0.00065 2.10889 + A60 2.11988 0.00003 0.00010 0.00011 0.00021 2.12009 + A61 2.07804 -0.00003 -0.00028 0.00000 -0.00028 2.07776 + A62 2.08526 0.00000 0.00018 -0.00011 0.00007 2.08533 + A63 1.83877 0.00061 0.00128 -0.00025 0.00103 1.83980 + A64 1.94184 -0.00003 0.00011 -0.00034 -0.00023 1.94161 + A65 1.93371 0.00001 -0.00034 0.00061 0.00027 1.93398 + A66 1.93961 0.00005 0.00055 -0.00033 0.00023 1.93984 + A67 1.88047 -0.00002 -0.00028 -0.00004 -0.00032 1.88015 + A68 1.89075 0.00000 0.00026 -0.00030 -0.00004 1.89072 + A69 1.87493 -0.00002 -0.00033 0.00041 0.00008 1.87502 + D1 0.01886 0.00003 0.00098 -0.00018 0.00080 0.01966 + D2 -3.13432 0.00002 0.00100 -0.00026 0.00074 -3.13358 + D3 -3.12542 0.00000 0.00003 -0.00017 -0.00014 -3.12557 + D4 0.00458 -0.00001 0.00005 -0.00025 -0.00020 0.00438 + D5 -0.00073 -0.00003 -0.00146 -0.00028 -0.00174 -0.00247 + D6 3.13107 -0.00002 -0.00107 -0.00022 -0.00129 3.12978 + D7 -3.13965 -0.00001 -0.00052 -0.00029 -0.00081 -3.14046 + D8 -0.00785 0.00000 -0.00013 -0.00023 -0.00036 -0.00821 + D9 -0.00493 0.00002 0.00086 0.00030 0.00116 -0.00378 + D10 3.12979 -0.00002 -0.00037 0.00004 -0.00033 3.12946 + D11 -3.13495 0.00003 0.00084 0.00038 0.00122 -3.13374 + D12 -0.00023 -0.00001 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-3.11971 0.00017 0.00397 -0.00094 0.00303 -3.11669 + D66 -3.13808 -0.00006 0.00014 -0.00016 -0.00001 -3.13809 + D67 0.04501 0.00013 0.00439 -0.00173 0.00265 0.04766 + D68 0.02056 0.00002 0.00053 -0.00032 0.00021 0.02076 + D69 -3.12005 -0.00001 0.00003 -0.00039 -0.00036 -3.12041 + D70 3.13911 0.00007 0.00010 0.00048 0.00058 3.13970 + D71 -0.00149 0.00003 -0.00040 0.00041 0.00002 -0.00147 + D72 0.00246 0.00001 0.00018 -0.00053 -0.00035 0.00211 + D73 3.11873 0.00007 0.00128 -0.00031 0.00096 3.11969 + D74 3.10495 -0.00016 -0.00380 0.00097 -0.00284 3.10212 + D75 -0.06196 -0.00010 -0.00271 0.00118 -0.00152 -0.06349 + D76 -0.51103 -0.00013 -0.00159 0.00170 0.00011 -0.51092 + D77 2.67132 0.00005 0.00257 0.00015 0.00272 2.67405 + D78 0.01443 -0.00001 -0.00033 0.00009 -0.00024 0.01419 + D79 3.12976 0.00002 0.00012 0.00039 0.00051 3.13027 + D80 -3.10201 -0.00007 -0.00142 -0.00011 -0.00153 -3.10353 + D81 0.01333 -0.00004 -0.00096 0.00019 -0.00078 0.01255 + D82 -0.01362 0.00002 0.00056 0.00023 0.00079 -0.01283 + D83 3.13745 0.00005 0.00097 0.00057 0.00154 3.13899 + D84 -3.12883 -0.00001 0.00010 -0.00006 0.00004 -3.12879 + D85 0.02225 0.00002 0.00051 0.00027 0.00078 0.02303 + D86 -0.00389 -0.00002 -0.00065 -0.00012 -0.00077 -0.00466 + D87 3.13671 0.00001 -0.00015 -0.00005 -0.00020 3.13651 + D88 3.12827 -0.00005 -0.00107 -0.00045 -0.00152 3.12675 + D89 -0.01431 -0.00001 -0.00057 -0.00038 -0.00095 -0.01526 + D90 -0.34424 0.00001 0.00326 -0.00037 0.00289 -0.34135 + D91 1.74730 -0.00003 0.00275 -0.00024 0.00251 1.74981 + D92 -2.45278 -0.00001 0.00248 0.00046 0.00294 -2.44984 + D93 2.80712 0.00004 0.00369 -0.00003 0.00366 2.81078 + D94 -1.38453 0.00000 0.00317 0.00011 0.00328 -1.38125 + D95 0.69858 0.00002 0.00290 0.00081 0.00371 0.70229 + Item Value Threshold Converged? + Maximum Force 0.000890 0.000450 NO + RMS Force 0.000136 0.000300 YES + Maximum Displacement 0.026061 0.001800 NO + RMS Displacement 0.005793 0.001200 NO + Predicted change in Energy=-3.725896D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.465424 -2.861154 2.221289 + 2 6 0 -2.814141 -2.530718 2.296481 + 3 6 0 -3.431511 -1.889123 1.230383 + 4 6 0 -2.726528 -1.558278 0.072248 + 5 6 0 -1.368488 -1.866869 0.042663 + 6 6 0 -0.734040 -2.526646 1.087566 + 7 1 0 -0.976896 -3.375380 3.041687 + 8 1 0 -3.387309 -2.782982 3.182131 + 9 1 0 -4.484766 -1.635526 1.270489 + 10 1 0 0.319102 -2.771512 1.027632 + 11 53 0 -0.146927 -1.323846 -1.641203 + 12 6 0 -3.471522 -0.940318 -1.117086 + 13 8 0 -2.899353 -1.075245 -2.227188 + 14 8 0 -4.565373 -0.399915 -0.881134 + 15 6 0 1.880108 -0.785708 -1.256052 + 16 6 0 2.372705 -0.313602 -0.102118 + 17 6 0 3.823237 0.065652 -0.124489 + 18 6 0 4.254071 1.308597 0.352436 + 19 6 0 4.773418 -0.812019 -0.654548 + 20 6 0 5.593257 1.670879 0.279254 + 21 1 0 3.532727 1.999969 0.775029 + 22 6 0 6.115544 -0.451412 -0.722569 + 23 1 0 4.454238 -1.786132 -1.008533 + 24 6 0 6.530424 0.791980 -0.258361 + 25 1 0 5.906377 2.643844 0.643060 + 26 1 0 6.838447 -1.148398 -1.133284 + 27 1 0 7.576784 1.073423 -0.308398 + 28 6 0 0.023642 1.788827 0.145096 + 29 6 0 0.150399 0.901473 1.211977 + 30 6 0 -0.896668 0.776853 2.123773 + 31 6 0 -2.053610 1.529638 1.965037 + 32 6 0 -2.204071 2.407984 0.891908 + 33 6 0 -1.146605 2.520053 -0.012974 + 34 1 0 0.827615 1.895313 -0.574986 + 35 1 0 -0.821877 0.075658 2.948182 + 36 1 0 -2.862973 1.411496 2.679119 + 37 1 0 -1.237637 3.192662 -0.860746 + 38 16 0 1.622924 -0.051732 1.519652 + 39 6 0 -3.457984 3.221262 0.717245 + 40 1 0 -4.289484 2.792765 1.281313 + 41 1 0 -3.308778 4.247185 1.070775 + 42 1 0 -3.748695 3.276560 -0.334961 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390640 0.000000 + 3 C 2.406707 1.389012 0.000000 + 4 C 2.811804 2.429100 1.395613 0.000000 + 5 C 2.396750 2.758678 2.380597 1.392975 0.000000 + 6 C 1.390016 2.405891 2.775461 2.436927 1.389119 + 7 H 1.084501 2.155054 3.393364 3.896234 3.379807 + 8 H 2.150109 1.084681 2.147151 3.407037 3.843327 + 9 H 3.394497 2.155230 1.084097 2.129119 3.357420 + 10 H 2.148810 3.388978 3.858344 3.414756 2.153254 + 11 I 4.361261 4.906723 4.399323 3.105675 2.149998 + 12 C 4.342670 3.822821 2.532280 1.533429 2.574154 + 13 O 5.003455 4.752814 3.591710 2.355970 2.849990 + 14 O 5.029155 4.207656 2.821681 2.373203 3.636678 + 15 C 5.252805 6.140157 5.967678 4.856165 3.661822 + 16 C 5.159407 6.129621 6.160094 5.251838 4.053409 + 17 C 6.483734 7.527086 7.634671 6.750947 5.542254 + 18 C 7.320659 8.275220 8.370447 7.551573 6.464728 + 19 C 7.168859 8.320671 8.487284 7.571944 6.270711 + 20 C 8.610214 9.612854 9.748061 8.926877 7.812651 + 21 H 7.120653 7.945104 7.989556 7.234176 6.285754 + 22 C 8.481995 9.652847 9.850244 8.946459 7.655053 + 23 H 6.828603 8.019156 8.198073 7.265220 5.917404 + 24 C 9.133873 10.241506 10.423283 9.556369 8.339838 + 25 H 9.334841 10.274110 10.396581 9.618249 8.580832 + 26 H 9.118166 10.336660 10.564451 9.649355 8.321828 + 27 H 10.180458 11.302502 11.503351 10.640911 9.422656 + 28 C 5.305677 5.598208 5.161710 4.332650 3.913136 + 29 C 4.217458 4.663108 4.540688 3.952982 3.367199 + 30 C 3.683488 3.827081 3.785631 3.606935 3.397484 + 31 C 4.437418 4.144243 3.758491 3.683843 3.962471 + 32 C 5.484219 5.170666 4.481775 4.083631 4.437768 + 33 C 5.835320 5.798667 5.119333 4.374495 4.392882 + 34 H 5.975045 6.410730 5.976744 4.997813 4.399815 + 35 H 3.093119 3.344701 3.690717 3.816863 3.537547 + 36 H 4.518660 3.961041 3.649131 3.953979 4.464534 + 37 H 6.797022 6.723877 5.916963 5.065443 5.141219 + 38 S 4.233561 5.141632 5.385815 4.825183 3.797995 + 39 C 6.574817 5.999482 5.136151 4.878017 5.541673 + 40 H 6.389497 5.616642 4.760125 4.778729 5.637257 + 41 H 7.433043 6.905577 6.139611 5.919416 6.496415 + 42 H 7.029884 6.443784 5.406958 4.958458 5.680040 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144275 0.000000 + 8 H 3.390095 2.486111 0.000000 + 9 H 3.859469 4.297603 2.485044 0.000000 + 10 H 1.082895 2.469956 4.287129 4.942327 0.000000 + 11 I 3.039344 5.179489 5.991136 5.233731 3.071743 + 12 C 3.856259 5.426608 4.678222 2.685236 4.724608 + 13 O 4.216958 6.061972 5.693434 3.880875 4.881560 + 14 O 4.803943 6.092543 4.855611 2.482481 5.755515 + 15 C 3.918824 5.774031 7.171628 6.900523 3.405198 + 16 C 3.995595 5.520673 7.075443 7.117334 3.396314 + 17 C 5.381251 6.701243 8.428548 8.594352 4.653584 + 18 C 6.334885 7.518958 9.118052 9.267036 5.708517 + 19 C 6.025530 7.300622 9.230507 9.491992 5.148813 + 20 C 7.635920 8.732850 10.436193 10.652765 6.936254 + 21 H 6.228421 7.373522 8.749724 8.817171 5.758319 + 22 C 7.382411 8.545287 10.535042 10.850852 6.484197 + 23 H 5.644487 6.958966 8.946800 9.226181 4.713417 + 24 C 8.099212 9.198753 11.089579 11.382644 7.275492 + 25 H 8.427734 9.453249 11.057573 11.255333 7.790483 + 26 H 8.010887 9.136160 11.218768 11.585791 7.057331 + 27 H 9.164006 10.206878 12.135361 12.462434 8.321205 + 28 C 4.481700 6.005027 6.462167 5.772213 4.654338 + 29 C 3.542557 4.786450 5.474677 5.284367 3.681476 + 30 C 3.466017 4.253239 4.471670 4.407052 3.907751 + 31 C 4.354843 5.135922 4.675336 4.051071 5.000838 + 32 C 5.152654 6.290851 5.795800 4.657774 5.762986 + 33 C 5.181753 6.641979 6.584195 5.482648 5.588544 + 34 H 4.975598 6.642047 7.332664 6.640331 4.960467 + 35 H 3.200249 3.455783 3.848116 4.377163 3.618939 + 36 H 4.751248 5.157802 4.256947 3.728108 5.509135 + 37 H 6.063004 7.644354 7.528231 6.196564 6.446766 + 38 S 3.444877 4.485788 5.943568 6.314615 3.056017 + 39 C 6.371456 7.421221 6.490886 4.994872 7.090562 + 40 H 6.401160 7.219292 5.959529 4.432608 7.229426 + 41 H 7.246678 8.211314 7.340794 6.002426 7.900981 + 42 H 6.692453 7.958199 7.015596 5.219948 7.415040 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387437 0.000000 + 13 O 2.825072 1.256148 0.000000 + 14 O 4.577556 1.242665 2.245785 0.000000 + 15 C 2.132324 5.355666 4.885712 6.467891 0.000000 + 16 C 3.120564 5.964723 5.735035 6.982209 1.340559 + 17 C 4.471390 7.430392 7.135559 8.435522 2.404371 + 18 C 5.502103 8.179358 7.969231 9.067707 3.550922 + 19 C 5.044329 8.258901 7.836703 9.350625 2.955291 + 20 C 6.753239 9.536159 9.270807 10.432279 4.709507 + 21 H 5.515957 7.828467 7.735755 8.607064 3.823145 + 22 C 6.389333 9.607628 9.160864 10.682218 4.281971 + 23 H 4.667408 7.971503 7.487709 9.126402 2.772772 + 24 C 7.139747 10.187109 9.812416 11.176992 5.010981 + 25 H 7.589659 10.192611 9.980523 11.011139 5.619546 + 26 H 7.006012 10.312081 9.799323 11.431137 4.973102 + 27 H 8.196278 11.259404 10.864989 12.244620 6.066839 + 28 C 3.592867 4.610586 4.730173 5.186790 3.469569 + 29 C 3.630576 4.683485 5.003624 5.321017 3.453931 + 30 C 4.376082 4.481262 5.135355 4.886066 4.644922 + 31 C 4.978231 4.196503 5.007539 4.258265 5.586625 + 32 C 4.957323 4.105315 4.727056 4.074767 5.611944 + 33 C 4.292557 4.312594 4.571765 4.579070 4.651267 + 34 H 3.528391 5.178538 5.044232 5.869081 2.959640 + 35 H 4.845269 4.957744 5.694290 5.376206 5.071317 + 36 H 5.790008 4.506942 5.500641 4.342209 6.542942 + 37 H 4.711434 4.705048 4.779487 4.897025 5.069914 + 38 S 3.839486 5.804770 5.961324 6.646805 2.882602 + 39 C 6.097818 4.547933 5.238485 4.110237 6.960239 + 40 H 6.530572 4.511905 5.404030 3.865941 7.570175 + 41 H 6.956186 5.632354 6.274747 5.194663 7.593990 + 42 H 5.986881 4.297744 4.820800 3.805488 7.002418 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499459 0.000000 + 18 C 2.525408 1.399282 0.000000 + 19 C 2.513368 1.397896 2.404319 0.000000 + 20 C 3.802047 2.423372 1.389252 2.776491 0.000000 + 21 H 2.732700 2.152931 1.084858 3.389732 2.144732 + 22 C 3.796418 2.424815 2.778191 1.391390 2.404277 + 23 H 2.706051 2.146811 3.386688 1.084471 3.860917 + 24 C 4.305037 2.806125 2.412830 2.411814 1.392758 + 25 H 4.667828 3.402305 2.144169 3.861395 1.084924 + 26 H 4.658651 3.403391 3.863054 2.146318 3.390292 + 27 H 5.389696 3.890828 3.395943 3.396111 2.153293 + 28 C 3.162186 4.180781 4.262645 5.473957 5.572479 + 29 C 2.853402 3.996809 4.212444 5.271838 5.575541 + 30 C 4.102742 5.276173 5.472705 6.511026 6.805928 + 31 C 5.221392 6.406771 6.514306 7.678144 7.831755 + 32 C 5.416826 6.545840 6.573225 7.838705 7.856016 + 33 C 4.519192 5.543992 5.546932 6.823562 6.799429 + 34 H 2.736826 3.538978 3.597910 4.785953 4.846797 + 35 H 4.434096 5.569425 5.832948 6.713789 7.128944 + 36 H 6.174429 7.374071 7.488415 8.623910 8.794001 + 37 H 5.089595 5.994390 5.931305 7.225841 7.090595 + 38 S 1.805793 2.749247 3.183681 3.902665 4.502168 + 39 C 6.867573 7.980136 7.954066 9.268504 9.193502 + 40 H 7.479851 8.673504 8.721118 9.943753 9.996565 + 41 H 7.379412 8.353414 8.145429 9.689902 9.301080 + 42 H 7.100354 8.227295 8.269805 9.457539 9.498818 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863031 0.000000 + 23 H 4.285422 2.150161 0.000000 + 24 C 3.393128 1.390553 3.394108 0.000000 + 25 H 2.462967 3.389587 4.945822 2.152067 0.000000 + 26 H 4.947894 1.084926 2.471177 2.150683 4.290134 + 27 H 4.287971 2.152180 4.291566 1.084704 2.482288 + 28 C 3.571425 6.548495 5.808733 6.595051 5.965367 + 29 C 3.582983 6.415273 5.538675 6.548176 6.040763 + 30 C 4.789016 7.666904 6.709131 7.799775 7.208301 + 31 C 5.731012 8.825127 7.885971 8.897937 8.145580 + 32 C 5.752477 8.944198 8.095392 8.956896 8.117692 + 33 C 4.773635 7.878575 7.134691 7.872943 7.084509 + 34 H 3.025083 5.787149 5.185885 5.817184 5.276151 + 35 H 5.233369 7.866386 6.852682 8.053034 7.561651 + 36 H 6.699018 9.780372 8.795748 9.861465 9.086568 + 37 H 5.182147 8.207779 7.563576 8.152847 7.321173 + 38 S 2.900223 5.036957 4.173272 5.287413 5.136391 + 39 C 7.096826 10.354421 9.521322 10.325769 9.382440 + 40 H 7.878568 11.081734 10.132244 11.110542 10.216904 + 41 H 7.207194 10.682263 10.049322 10.512609 9.363372 + 42 H 7.475351 10.552309 9.662954 10.575410 9.725085 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482351 0.000000 + 28 C 7.530147 7.600488 0.000000 + 29 C 7.377818 7.582368 1.393448 0.000000 + 30 C 8.610866 8.820590 2.405457 1.394006 0.000000 + 31 C 9.789798 9.905611 2.773867 2.412332 1.389387 + 32 C 9.925542 9.944190 2.429771 2.813458 2.426392 + 33 C 8.858537 8.847459 1.388941 2.408843 2.768917 + 34 H 6.760620 6.804253 1.084541 2.153968 3.392257 + 35 H 8.765685 9.063021 3.392217 2.154460 1.084859 + 36 H 10.733360 10.864073 3.859559 3.390139 2.139518 + 37 H 9.172906 9.082416 2.138527 3.387089 3.854835 + 38 S 5.953354 6.328996 2.799065 1.780897 2.720269 + 39 C 11.337322 11.288546 3.808011 4.318172 3.809698 + 40 H 12.049643 12.095108 4.571863 4.826422 4.035448 + 41 H 11.701982 11.422362 4.243281 4.814523 4.355489 + 42 H 11.502398 11.537807 4.083422 4.820476 4.519731 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394896 0.000000 + 33 C 2.390838 1.396283 0.000000 + 34 H 3.858354 3.406718 2.145624 0.000000 + 35 H 2.144248 3.402714 3.853435 4.294727 0.000000 + 36 H 1.085790 2.149712 3.379672 4.944059 2.454166 + 37 H 3.378833 2.149770 1.086005 2.455613 4.939282 + 38 S 4.026910 4.592402 4.078396 2.968335 2.834427 + 39 C 2.528012 1.504735 2.523368 4.668443 4.671292 + 40 H 2.657461 2.156071 3.409874 5.516880 4.710140 + 41 H 3.124135 2.152913 2.971951 5.034836 5.206820 + 42 H 3.348887 2.155342 2.728892 4.786237 5.439767 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283097 0.000000 + 38 S 4.858876 4.937125 0.000000 + 39 C 2.734638 2.724117 6.096883 0.000000 + 40 H 2.428312 3.749947 6.565405 1.092325 0.000000 + 41 H 3.290387 3.021989 6.557734 1.095338 1.766762 + 42 H 3.653443 2.566886 6.585698 1.093026 1.771680 + 41 42 + 41 H 0.000000 + 42 H 1.764010 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.925474 -1.006995 3.064828 + 2 6 0 -3.234879 -0.594615 2.842837 + 3 6 0 -3.727914 -0.519112 1.546468 + 4 6 0 -2.934845 -0.845407 0.445419 + 5 6 0 -1.616227 -1.217055 0.697414 + 6 6 0 -1.107036 -1.319869 1.985748 + 7 1 0 -1.534834 -1.083794 4.073612 + 8 1 0 -3.875105 -0.342218 3.681252 + 9 1 0 -4.749988 -0.210064 1.359064 + 10 1 0 -0.083169 -1.631040 2.151667 + 11 53 0 -0.261492 -1.650461 -0.914834 + 12 6 0 -3.550866 -0.842495 -0.958830 + 13 8 0 -2.940303 -1.541379 -1.805400 + 14 8 0 -4.593526 -0.185510 -1.118360 + 15 6 0 1.788222 -1.126680 -0.648135 + 16 6 0 2.267987 -0.182973 0.174265 + 17 6 0 3.749215 0.040707 0.108643 + 18 6 0 4.281542 1.326590 -0.036685 + 19 6 0 4.629173 -1.044173 0.161766 + 20 6 0 5.652979 1.517904 -0.148849 + 21 1 0 3.615080 2.181885 -0.071571 + 22 6 0 6.003096 -0.851978 0.055181 + 23 1 0 4.229328 -2.043448 0.294628 + 24 6 0 6.520264 0.429105 -0.102940 + 25 1 0 6.046190 2.521391 -0.273184 + 26 1 0 6.669925 -1.706432 0.103265 + 27 1 0 7.591295 0.580677 -0.183578 + 28 6 0 0.139339 1.919382 -0.849642 + 29 6 0 0.119578 1.662785 0.519835 + 30 6 0 -0.979528 2.069975 1.274430 + 31 6 0 -2.042946 2.722220 0.662781 + 32 6 0 -2.047346 2.969478 -0.710019 + 33 6 0 -0.939558 2.554087 -1.451545 + 34 1 0 0.985396 1.606323 -1.451649 + 35 1 0 -1.019405 1.859730 2.337974 + 36 1 0 -2.895258 3.022561 1.264693 + 37 1 0 -0.917586 2.729098 -2.523131 + 38 16 0 1.468235 0.888683 1.387871 + 39 6 0 -3.200033 3.672844 -1.373959 + 40 1 0 -4.098827 3.631353 -0.754587 + 41 1 0 -2.963655 4.728057 -1.548357 + 42 1 0 -3.429883 3.224180 -2.343793 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2627356 0.1131856 0.1011161 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.8879257913 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.8509071229 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.8454917533 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 9.03D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999996 0.002732 -0.000004 -0.000272 Ang= 0.31 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37786203. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 3518. + Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 3549 2042. + Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 3518. + Iteration 1 A^-1*A deviation from orthogonality is 1.13D-14 for 2858 2536. + Error on total polarization charges = 0.06430 + SCF Done: E(RwB97XD) = -8316.25188705 A.U. after 13 cycles + NFock= 13 Conv=0.71D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000012026 0.000005650 0.000012890 + 2 6 0.000007481 -0.000005465 0.000000778 + 3 6 0.000017095 0.000016213 0.000013228 + 4 6 0.000001621 -0.000037538 -0.000014250 + 5 6 -0.000014562 -0.000003779 -0.000025483 + 6 6 0.000030072 0.000010283 -0.000053953 + 7 1 -0.000001354 0.000001547 0.000005688 + 8 1 0.000002298 0.000004283 0.000006218 + 9 1 0.000007722 0.000012916 -0.000003938 + 10 1 -0.000009532 0.000002186 -0.000004584 + 11 53 -0.000029040 -0.000042608 0.000062776 + 12 6 -0.000032620 -0.000012735 0.000017286 + 13 8 0.000010418 -0.000010112 0.000011801 + 14 8 0.000021916 -0.000035744 -0.000008660 + 15 6 -0.000030238 -0.000007239 -0.000052448 + 16 6 0.000035551 0.000027076 0.000045318 + 17 6 0.000010283 -0.000021257 -0.000013970 + 18 6 -0.000003579 0.000011190 -0.000001425 + 19 6 -0.000002533 -0.000003124 0.000001972 + 20 6 -0.000003049 0.000000266 -0.000001884 + 21 1 -0.000004225 -0.000004929 0.000002624 + 22 6 0.000004846 -0.000010823 0.000013164 + 23 1 -0.000002957 -0.000003323 -0.000006343 + 24 6 -0.000006051 0.000007904 -0.000006575 + 25 1 0.000001553 0.000002711 -0.000001765 + 26 1 -0.000000222 -0.000000624 -0.000001526 + 27 1 0.000000530 -0.000000162 -0.000002425 + 28 6 0.000004745 0.000063013 0.000041236 + 29 6 0.000006743 -0.000022157 -0.000020254 + 30 6 0.000024825 -0.000004304 0.000007664 + 31 6 -0.000012178 0.000066891 -0.000021082 + 32 6 -0.000061634 -0.000001760 0.000028750 + 33 6 0.000014943 0.000008577 -0.000012049 + 34 1 0.000009165 0.000015280 0.000012709 + 35 1 0.000010522 0.000022812 0.000007025 + 36 1 -0.000002803 -0.000000179 -0.000013978 + 37 1 -0.000002069 -0.000005778 -0.000007932 + 38 16 -0.000016677 -0.000012421 0.000011174 + 39 6 0.000010351 -0.000054974 -0.000001797 + 40 1 0.000005360 -0.000004603 0.000005098 + 41 1 0.000020023 -0.000001658 -0.000013785 + 42 1 -0.000010713 0.000028496 -0.000017290 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000066891 RMS 0.000020342 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000335692 RMS 0.000054138 + Search for a local minimum. + Step number 83 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + 72 73 74 75 76 + 77 78 79 80 81 + 82 83 + DE= -6.69D-06 DEPred=-3.73D-06 R= 1.79D+00 + TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 2.3784D-01 5.6801D-02 + Trust test= 1.79D+00 RLast= 1.89D-02 DXMaxT set to 1.41D-01 + ITU= 1 1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 0 0 0 -1 -1 -1 1 + ITU= -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 + ITU= 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 + ITU= 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 + ITU= 0 1 0 + Eigenvalues --- 0.00012 0.00354 0.00510 0.00732 0.01113 + Eigenvalues --- 0.01420 0.01611 0.01620 0.01704 0.01759 + Eigenvalues --- 0.01783 0.01834 0.01848 0.02023 0.02068 + Eigenvalues --- 0.02157 0.02196 0.02247 0.02384 0.02421 + Eigenvalues --- 0.02439 0.02469 0.02546 0.02611 0.02695 + Eigenvalues --- 0.02766 0.02818 0.02876 0.02896 0.02910 + Eigenvalues --- 0.02981 0.03058 0.03609 0.04795 0.05559 + Eigenvalues --- 0.05757 0.06898 0.10434 0.10550 0.10708 + Eigenvalues --- 0.10790 0.11154 0.11245 0.11404 0.11599 + Eigenvalues --- 0.11773 0.11855 0.12143 0.12222 0.12235 + Eigenvalues --- 0.12314 0.12466 0.12553 0.12682 0.13487 + Eigenvalues --- 0.13988 0.15623 0.16748 0.17009 0.18429 + Eigenvalues --- 0.18632 0.18799 0.18878 0.19119 0.19358 + Eigenvalues --- 0.19408 0.19498 0.19545 0.19952 0.20635 + Eigenvalues --- 0.20793 0.21562 0.23750 0.24128 0.25756 + Eigenvalues --- 0.26921 0.28248 0.29055 0.30711 0.31919 + Eigenvalues --- 0.32641 0.33331 0.33819 0.34257 0.34769 + Eigenvalues --- 0.35751 0.36038 0.36069 0.36106 0.36134 + Eigenvalues --- 0.36193 0.36252 0.36271 0.36317 0.36448 + Eigenvalues --- 0.36525 0.36571 0.37092 0.39427 0.40291 + Eigenvalues --- 0.41807 0.42327 0.42475 0.42661 0.43193 + Eigenvalues --- 0.45642 0.47481 0.47784 0.47823 0.47850 + Eigenvalues --- 0.48041 0.49598 0.51438 0.51773 0.52381 + Eigenvalues --- 0.55186 0.59322 0.75396 0.82480 2.55661 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 + RFO step: Lambda=-2.94549035D-06. + DidBck=T Rises=F RFO-DIIS coefs: 0.79577 -0.06944 -0.01356 0.45401 0.01772 + RFO-DIIS coefs: -0.08997 -0.18826 0.04574 -0.20383 0.25181 + Iteration 1 RMS(Cart)= 0.02005677 RMS(Int)= 0.00006298 + Iteration 2 RMS(Cart)= 0.00014661 RMS(Int)= 0.00000055 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000055 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62793 -0.00001 -0.00003 -0.00001 -0.00003 2.62789 + R2 2.62675 0.00001 0.00010 0.00002 0.00012 2.62687 + R3 2.04941 -0.00000 -0.00001 -0.00000 -0.00001 2.04940 + R4 2.62485 -0.00000 0.00004 0.00002 0.00005 2.62491 + R5 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 + R6 2.63733 -0.00002 -0.00009 -0.00006 -0.00015 2.63718 + R7 2.04865 -0.00000 -0.00001 -0.00000 -0.00001 2.04863 + R8 2.63234 -0.00003 -0.00015 -0.00001 -0.00017 2.63217 + R9 2.89776 -0.00003 -0.00014 -0.00003 -0.00017 2.89759 + R10 2.62505 -0.00004 -0.00011 -0.00001 -0.00011 2.62494 + R11 4.06291 -0.00007 -0.00052 -0.00042 -0.00094 4.06197 + R12 2.04637 -0.00001 -0.00002 -0.00003 -0.00005 2.04632 + R13 4.02951 0.00004 0.00160 -0.00005 0.00155 4.03106 + R14 2.37378 -0.00000 0.00008 0.00002 0.00010 2.37387 + R15 2.34830 -0.00004 -0.00014 -0.00002 -0.00016 2.34814 + R16 2.53329 0.00012 0.00029 0.00006 0.00034 2.53363 + R17 2.83357 -0.00001 -0.00007 -0.00001 -0.00007 2.83349 + R18 3.41245 0.00005 0.00022 0.00016 0.00038 3.41283 + R19 2.64426 -0.00000 0.00000 0.00002 0.00002 2.64428 + R20 2.64164 -0.00000 -0.00002 0.00001 -0.00001 2.64163 + R21 2.62531 -0.00000 -0.00002 0.00001 -0.00002 2.62529 + R22 2.05009 0.00000 -0.00001 -0.00000 -0.00001 2.05007 + R23 2.62935 -0.00000 0.00001 0.00001 0.00001 2.62936 + R24 2.04935 0.00001 -0.00000 0.00001 0.00000 2.04936 + R25 2.63193 0.00000 0.00001 0.00001 0.00002 2.63195 + R26 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 + R27 2.62776 0.00001 -0.00001 -0.00000 -0.00002 2.62775 + R28 2.05021 0.00000 -0.00000 0.00001 0.00000 2.05021 + R29 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 + R30 2.63324 0.00002 0.00040 0.00003 0.00042 2.63366 + R31 2.62472 0.00000 -0.00051 0.00002 -0.00049 2.62423 + R32 2.04949 -0.00000 0.00005 0.00001 0.00007 2.04955 + R33 2.63429 -0.00000 -0.00045 0.00002 -0.00043 2.63386 + R34 3.36541 0.00003 0.00023 0.00002 0.00025 3.36566 + R35 2.62556 0.00005 0.00044 0.00003 0.00047 2.62603 + R36 2.05009 -0.00001 0.00002 0.00001 0.00002 2.05011 + R37 2.63597 -0.00003 -0.00036 -0.00008 -0.00044 2.63553 + R38 2.05184 -0.00001 -0.00005 0.00001 -0.00004 2.05181 + R39 2.63859 0.00001 0.00053 0.00001 0.00054 2.63913 + R40 2.84354 -0.00004 -0.00012 -0.00007 -0.00019 2.84335 + R41 2.05225 0.00000 0.00002 0.00001 0.00002 2.05228 + R42 2.06420 0.00000 -0.00011 0.00004 -0.00008 2.06412 + R43 2.06989 -0.00000 -0.00007 -0.00004 -0.00011 2.06978 + R44 2.06552 0.00002 0.00017 0.00005 0.00022 2.06574 + A1 2.09119 -0.00001 0.00005 0.00000 0.00005 2.09125 + A2 2.10441 0.00000 0.00000 -0.00003 -0.00002 2.10439 + A3 2.08757 0.00001 -0.00005 0.00002 -0.00003 2.08755 + A4 2.09361 -0.00001 0.00004 0.00003 0.00007 2.09368 + A5 2.09599 0.00000 -0.00002 -0.00001 -0.00003 2.09596 + A6 2.09353 0.00000 -0.00002 -0.00002 -0.00003 2.09349 + A7 2.11987 0.00000 -0.00006 -0.00003 -0.00009 2.11978 + A8 2.10770 0.00001 0.00011 0.00005 0.00017 2.10787 + A9 2.05558 -0.00001 -0.00005 -0.00002 -0.00007 2.05551 + A10 2.04607 -0.00000 -0.00005 -0.00000 -0.00006 2.04601 + A11 2.08719 0.00000 0.00032 0.00012 0.00044 2.08762 + A12 2.14892 0.00000 -0.00018 -0.00011 -0.00029 2.14863 + A13 2.13473 0.00002 0.00027 0.00006 0.00033 2.13506 + A14 2.11134 0.00008 -0.00005 0.00001 -0.00004 2.11130 + A15 2.03710 -0.00009 -0.00023 -0.00007 -0.00029 2.03681 + A16 2.08002 -0.00000 -0.00024 -0.00007 -0.00031 2.07971 + A17 2.09721 0.00001 -0.00014 0.00009 -0.00005 2.09716 + A18 2.10592 -0.00001 0.00038 -0.00002 0.00036 2.10628 + A19 2.05149 0.00003 -0.00361 0.00004 -0.00357 2.04792 + A20 2.00517 -0.00002 0.00008 -0.00016 -0.00008 2.00510 + A21 2.04388 0.00001 0.00000 0.00023 0.00023 2.04412 + A22 2.23376 0.00001 -0.00007 -0.00007 -0.00014 2.23363 + A23 2.20641 0.00034 -0.00265 -0.00025 -0.00290 2.20351 + A24 2.01717 -0.00010 -0.00018 0.00024 0.00006 2.01723 + A25 2.30711 0.00019 0.00031 -0.00015 0.00016 2.30728 + A26 1.95884 -0.00008 -0.00013 -0.00009 -0.00022 1.95863 + A27 2.11465 -0.00001 -0.00004 0.00011 0.00008 2.11472 + A28 2.09948 -0.00001 0.00000 -0.00006 -0.00006 2.09942 + A29 2.06878 0.00001 0.00003 -0.00004 -0.00001 2.06877 + A30 2.10655 -0.00001 -0.00000 0.00002 0.00001 2.10656 + A31 2.08763 -0.00000 -0.00006 0.00001 -0.00004 2.08759 + A32 2.08896 0.00001 0.00006 -0.00003 0.00003 2.08899 + A33 2.10769 -0.00001 -0.00002 0.00003 0.00001 2.10771 + A34 2.08022 0.00000 0.00005 -0.00002 0.00003 2.08025 + A35 2.09525 0.00000 -0.00003 -0.00001 -0.00004 2.09521 + A36 2.09949 -0.00000 -0.00003 0.00001 -0.00002 2.09947 + A37 2.08795 0.00000 0.00002 -0.00000 0.00002 2.08797 + A38 2.09574 -0.00000 0.00001 -0.00001 0.00000 2.09574 + A39 2.09811 -0.00000 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-0.00001 0.00010 -0.00001 0.00009 2.05726 + A58 2.11708 0.00000 0.00071 -0.00017 0.00055 2.11763 + A59 2.10889 0.00001 -0.00080 0.00017 -0.00063 2.10826 + A60 2.12009 -0.00000 -0.00010 -0.00003 -0.00013 2.11996 + A61 2.07776 -0.00000 0.00017 -0.00001 0.00016 2.07792 + A62 2.08533 0.00000 -0.00007 0.00004 -0.00003 2.08530 + A63 1.83980 0.00010 -0.00102 0.00021 -0.00081 1.83899 + A64 1.94161 -0.00001 0.00006 0.00002 0.00008 1.94169 + A65 1.93398 -0.00004 0.00016 -0.00025 -0.00009 1.93388 + A66 1.93984 0.00004 -0.00031 0.00020 -0.00011 1.93973 + A67 1.88015 0.00002 0.00068 0.00008 0.00076 1.88091 + A68 1.89072 0.00000 -0.00022 0.00006 -0.00016 1.89056 + A69 1.87502 -0.00001 -0.00036 -0.00011 -0.00047 1.87455 + D1 0.01966 0.00001 0.00000 0.00010 0.00010 0.01976 + D2 -3.13358 0.00000 0.00021 0.00004 0.00025 -3.13333 + D3 -3.12557 0.00001 -0.00017 0.00014 -0.00003 -3.12560 + D4 0.00438 0.00000 0.00004 0.00007 0.00011 0.00449 + D5 -0.00247 0.00000 -0.00020 0.00013 -0.00007 -0.00254 + D6 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10.197266 9.981893 11.020200 5.619519 + 26 H 7.008041 10.311776 9.801562 11.433282 4.973586 + 27 H 8.197449 11.262454 10.867859 12.251451 6.067079 + 28 C 3.599816 4.629184 4.738107 5.208245 3.474910 + 29 C 3.623405 4.676129 4.989800 5.315127 3.452382 + 30 C 4.356293 4.451294 5.100982 4.856216 4.637256 + 31 C 4.958437 4.168339 4.971296 4.229544 5.579026 + 32 C 4.946759 4.104657 4.710075 4.078696 5.608022 + 33 C 4.295091 4.335973 4.578613 4.608376 4.653180 + 34 H 3.548931 5.210528 5.068619 5.903709 2.973629 + 35 H 4.819497 4.912134 5.649043 5.328710 5.060731 + 36 H 5.764626 4.462807 5.451964 4.292675 6.532785 + 37 H 4.722131 4.746258 4.803367 4.946975 5.075289 + 38 S 3.835913 5.794456 5.949779 6.636694 2.883053 + 39 C 6.085459 4.549134 5.219950 4.118328 6.954869 + 40 H 6.527083 4.519550 5.394719 3.877333 7.570546 + 41 H 6.939486 5.632595 6.253025 5.202924 7.583808 + 42 H 5.968653 4.294222 4.795542 3.812071 6.994763 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499421 0.000000 + 18 C 2.525438 1.399292 0.000000 + 19 C 2.513291 1.397892 2.404316 0.000000 + 20 C 3.802057 2.423384 1.389244 2.776497 0.000000 + 21 H 2.732726 2.152908 1.084851 3.389707 2.144736 + 22 C 3.796369 2.424825 2.778194 1.391396 2.404292 + 23 H 2.705979 2.146827 3.386700 1.084474 3.860926 + 24 C 4.305004 2.806122 2.412818 2.411802 1.392768 + 25 H 4.667860 3.402322 2.144172 3.861402 1.084925 + 26 H 4.658587 3.403399 3.863056 2.146324 3.390310 + 27 H 5.389664 3.890825 3.395934 3.396095 2.153302 + 28 C 3.164248 4.179850 4.258234 5.474299 5.567514 + 29 C 2.852782 3.996912 4.213522 5.271567 5.576742 + 30 C 4.099565 5.276606 5.477705 6.509743 6.811980 + 31 C 5.218447 6.407063 6.518962 7.676831 7.837639 + 32 C 5.415143 6.545292 6.574406 7.837553 7.857710 + 33 C 4.519570 5.542665 5.543596 6.822996 6.795606 + 34 H 2.741987 3.536913 3.587051 4.787006 4.834880 + 35 H 4.429728 5.570326 5.840493 6.712097 7.138162 + 36 H 6.170541 7.374608 7.494996 8.622178 8.802479 + 37 H 5.091178 5.992583 5.925120 7.225627 7.083153 + 38 S 1.805992 2.749192 3.183631 3.902470 4.501995 + 39 C 6.865180 7.979145 7.955334 9.266675 9.195512 + 40 H 7.480273 8.673824 8.721377 9.944159 9.996852 + 41 H 7.374159 8.349061 8.143244 9.684502 9.299362 + 42 H 7.097266 8.227732 8.275267 9.456215 9.506157 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863027 0.000000 + 23 H 4.285412 2.150144 0.000000 + 24 C 3.393126 1.390544 3.394084 0.000000 + 25 H 2.462997 3.389598 4.945831 2.152079 0.000000 + 26 H 4.947889 1.084926 2.471148 2.150682 4.290147 + 27 H 4.287979 2.152160 4.291530 1.084704 2.482302 + 28 C 3.564791 6.547464 5.811069 6.591772 5.958792 + 29 C 3.584636 6.415393 5.537874 6.548901 6.042410 + 30 C 4.796512 7.667618 6.705035 7.803644 7.216718 + 31 C 5.737974 8.825786 7.881948 8.901739 8.153943 + 32 C 5.754555 8.943845 8.093237 8.957781 8.120407 + 33 C 4.769105 7.877183 7.135395 7.870130 7.079612 + 34 H 3.008749 5.784841 5.191600 5.809471 5.260539 + 35 H 5.244309 7.867682 6.846661 8.059081 7.574350 + 36 H 6.708647 9.781440 8.790114 9.867058 9.098635 + 37 H 5.173544 8.205697 7.566048 8.147594 7.311213 + 38 S 2.900317 5.036654 4.173110 5.287109 5.136269 + 39 C 7.099238 10.353643 9.518131 10.326695 9.385879 + 40 H 7.878697 11.082186 10.132720 11.110930 10.217142 + 41 H 7.206465 10.677594 10.042766 10.509577 9.363174 + 42 H 7.483094 10.553512 9.658370 10.580496 9.735541 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482335 0.000000 + 28 C 7.529890 7.596752 0.000000 + 29 C 7.377712 7.583218 1.393672 0.000000 + 30 C 8.610483 8.825234 2.405470 1.393780 0.000000 + 31 C 9.789398 9.910279 2.773861 2.412327 1.389635 + 32 C 9.924798 9.945446 2.429705 2.813390 2.426382 + 33 C 8.857651 8.844325 1.388684 2.408864 2.769026 + 34 H 6.760158 6.795537 1.084576 2.154028 3.392157 + 35 H 8.765300 9.070251 3.392278 2.154267 1.084870 + 36 H 10.732896 10.870974 3.859534 3.390104 2.139759 + 37 H 9.171913 9.076358 2.138406 3.387209 3.854958 + 38 S 5.952982 6.328644 2.798545 1.781030 2.721050 + 39 C 11.335996 11.290007 3.807537 4.318004 3.809899 + 40 H 12.050149 12.095522 4.573881 4.826327 4.033107 + 41 H 11.696676 11.419743 4.234567 4.814992 4.364435 + 42 H 11.502399 11.544171 4.088090 4.819523 4.514172 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394662 0.000000 + 33 C 2.390948 1.396568 0.000000 + 34 H 3.858384 3.406832 2.145540 0.000000 + 35 H 2.144498 3.402691 3.853559 4.294627 0.000000 + 36 H 1.085769 2.149465 3.379776 4.944069 2.454491 + 37 H 3.378885 2.150020 1.086018 2.455715 4.939424 + 38 S 4.027693 4.592519 4.077946 2.966962 2.835732 + 39 C 2.528108 1.504634 2.523073 4.668076 4.671600 + 40 H 2.653561 2.156011 3.412984 5.520126 4.706670 + 41 H 3.135825 2.152712 2.959404 5.021952 5.219996 + 42 H 3.341861 2.155265 2.736783 4.793916 5.431677 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283124 0.000000 + 38 S 4.859924 4.936506 0.000000 + 39 C 2.734930 2.723558 6.096938 0.000000 + 40 H 2.420888 3.754906 6.565504 1.092285 0.000000 + 41 H 3.310131 2.999474 6.558904 1.095279 1.767170 + 42 H 3.642261 2.582316 6.584547 1.093144 1.771639 + 41 42 + 41 H 0.000000 + 42 H 1.763752 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.901993 -1.085703 3.054378 + 2 6 0 -3.213834 -0.670592 2.852920 + 3 6 0 -3.716995 -0.563096 1.562683 + 4 6 0 -2.931756 -0.859557 0.447772 + 5 6 0 -1.610583 -1.234487 0.680283 + 6 6 0 -1.091090 -1.369146 1.961484 + 7 1 0 -1.503525 -1.187317 4.057888 + 8 1 0 -3.848057 -0.440882 3.702350 + 9 1 0 -4.740944 -0.251240 1.390864 + 10 1 0 -0.065491 -1.682465 2.111752 + 11 53 0 -0.267481 -1.623213 -0.952300 + 12 6 0 -3.557218 -0.819945 -0.951640 + 13 8 0 -2.949148 -1.491853 -1.821599 + 14 8 0 -4.603409 -0.163119 -1.086087 + 15 6 0 1.785007 -1.112570 -0.675084 + 16 6 0 2.264762 -0.186126 0.167010 + 17 6 0 3.746647 0.035277 0.109895 + 18 6 0 4.282439 1.322389 -0.009634 + 19 6 0 4.623904 -1.052503 0.145365 + 20 6 0 5.654652 1.512500 -0.113972 + 21 1 0 3.618056 2.179745 -0.030581 + 22 6 0 5.998616 -0.861624 0.046800 + 23 1 0 4.221349 -2.053146 0.258259 + 24 6 0 6.519250 0.420954 -0.085665 + 25 1 0 6.050593 2.517189 -0.218337 + 26 1 0 6.663301 -1.718411 0.081066 + 27 1 0 7.590887 0.571446 -0.160024 + 28 6 0 0.149517 1.949944 -0.820617 + 29 6 0 0.118378 1.655439 0.541226 + 30 6 0 -0.988995 2.037297 1.296561 + 31 6 0 -2.050162 2.701239 0.693077 + 32 6 0 -2.043593 2.985202 -0.672355 + 33 6 0 -0.926733 2.595701 -1.414861 + 34 1 0 1.002585 1.657082 -1.422955 + 35 1 0 -1.037333 1.798141 2.353638 + 36 1 0 -2.909284 2.981255 1.295070 + 37 1 0 -0.895922 2.800207 -2.481005 + 38 16 0 1.464194 0.864459 1.398663 + 39 6 0 -3.194159 3.698984 -1.328582 + 40 1 0 -4.090592 3.661273 -0.705626 + 41 1 0 -2.950852 4.752932 -1.500712 + 42 1 0 -3.431284 3.255432 -2.299148 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2625775 0.1131605 0.1012801 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3361.3482744331 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3361.3112720234 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3361.3058622475 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.18D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.95D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999955 -0.009482 -0.000568 0.000228 Ang= -1.09 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 38127675. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 115. + Iteration 1 A*A^-1 deviation from orthogonality is 4.64D-15 for 2550 2339. + Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 115. + Iteration 1 A^-1*A deviation from orthogonality is 5.32D-14 for 3055 2550. + Error on total polarization charges = 0.06432 + SCF Done: E(RwB97XD) = -8316.25187157 A.U. after 15 cycles + NFock= 15 Conv=0.38D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.39 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000019334 0.000027360 -0.000006669 + 2 6 0.000001474 -0.000027312 -0.000000648 + 3 6 0.000017417 0.000026214 0.000001423 + 4 6 -0.000057063 -0.000033622 -0.000033180 + 5 6 0.000009071 0.000035316 0.000074653 + 6 6 -0.000100719 -0.000050207 -0.000073339 + 7 1 -0.000002060 0.000001278 0.000009634 + 8 1 0.000002597 0.000010965 0.000004984 + 9 1 -0.000007354 -0.000011018 -0.000000764 + 10 1 -0.000004705 0.000020542 0.000005569 + 11 53 0.000072359 -0.000037312 0.000046556 + 12 6 0.000005854 -0.000015111 -0.000002030 + 13 8 0.000012758 -0.000007109 -0.000032682 + 14 8 0.000004968 0.000028495 0.000086508 + 15 6 -0.000022269 -0.000044291 -0.000004332 + 16 6 0.000018879 0.000030841 0.000003528 + 17 6 -0.000002135 -0.000001650 -0.000005877 + 18 6 -0.000003071 0.000007090 0.000000183 + 19 6 -0.000001938 0.000006369 -0.000003231 + 20 6 0.000003942 -0.000000500 0.000004692 + 21 1 -0.000001315 -0.000001121 0.000009176 + 22 6 0.000005716 -0.000009853 0.000003106 + 23 1 0.000001391 -0.000007191 0.000003514 + 24 6 -0.000004531 0.000011354 -0.000002211 + 25 1 0.000000429 0.000005202 -0.000004871 + 26 1 -0.000002064 -0.000000088 -0.000003559 + 27 1 0.000000338 0.000001206 -0.000000602 + 28 6 0.000005729 -0.000031231 -0.000050015 + 29 6 -0.000003041 -0.000000862 0.000031547 + 30 6 0.000054860 0.000020236 0.000026072 + 31 6 0.000004536 0.000049810 0.000000774 + 32 6 -0.000005852 -0.000036496 -0.000001428 + 33 6 -0.000000674 -0.000015688 -0.000026888 + 34 1 -0.000017126 0.000014223 -0.000001708 + 35 1 -0.000021491 -0.000010541 -0.000007087 + 36 1 -0.000003170 -0.000003589 -0.000004124 + 37 1 0.000000059 -0.000007973 -0.000011795 + 38 16 0.000030081 0.000048806 -0.000003640 + 39 6 -0.000008556 -0.000008349 -0.000021124 + 40 1 0.000004687 0.000004913 0.000000961 + 41 1 -0.000004722 0.000009289 -0.000005407 + 42 1 -0.000002622 0.000001604 -0.000005671 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000100719 RMS 0.000024616 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000419258 RMS 0.000052353 + Search for a local minimum. + Step number 84 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + 72 73 74 75 76 + 77 78 79 80 81 + 82 83 84 + DE= 1.55D-05 DEPred=-5.05D-07 R=-3.07D+01 + Trust test=-3.07D+01 RLast= 7.74D-02 DXMaxT set to 7.07D-02 + ITU= -1 1 1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 0 0 0 -1 -1 -1 + ITU= 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 + ITU= -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 + ITU= -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 + ITU= 1 0 1 0 + Eigenvalues --- 0.00013 0.00343 0.00427 0.00728 0.01129 + Eigenvalues --- 0.01424 0.01505 0.01612 0.01701 0.01734 + Eigenvalues --- 0.01762 0.01846 0.01865 0.02014 0.02053 + Eigenvalues --- 0.02154 0.02197 0.02269 0.02386 0.02411 + Eigenvalues --- 0.02482 0.02521 0.02547 0.02579 0.02671 + Eigenvalues --- 0.02728 0.02852 0.02877 0.02885 0.02900 + Eigenvalues --- 0.02962 0.03051 0.03436 0.05012 0.05548 + Eigenvalues --- 0.05694 0.06742 0.10323 0.10553 0.10689 + Eigenvalues --- 0.11095 0.11104 0.11283 0.11482 0.11597 + Eigenvalues --- 0.11631 0.11811 0.12148 0.12222 0.12236 + Eigenvalues --- 0.12356 0.12452 0.12549 0.12608 0.13483 + Eigenvalues --- 0.14062 0.15604 0.16460 0.16950 0.18036 + Eigenvalues --- 0.18635 0.18676 0.18892 0.19146 0.19327 + Eigenvalues --- 0.19395 0.19479 0.19530 0.19992 0.20595 + Eigenvalues --- 0.20843 0.21493 0.23206 0.24113 0.25448 + Eigenvalues --- 0.27055 0.28289 0.29060 0.30704 0.32243 + Eigenvalues --- 0.32839 0.33362 0.33924 0.34462 0.34858 + Eigenvalues --- 0.35759 0.36041 0.36071 0.36082 0.36119 + Eigenvalues --- 0.36153 0.36255 0.36269 0.36324 0.36390 + Eigenvalues --- 0.36496 0.36579 0.37015 0.39329 0.40477 + Eigenvalues --- 0.41839 0.42338 0.42488 0.42638 0.43336 + Eigenvalues --- 0.45418 0.47520 0.47727 0.47772 0.47866 + Eigenvalues --- 0.48045 0.49612 0.51488 0.51768 0.52543 + Eigenvalues --- 0.55337 0.59616 0.77553 0.82583 2.60017 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 + RFO step: Lambda=-2.77143610D-06. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.17316 0.00000 0.82684 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00706546 RMS(Int)= 0.00001387 + Iteration 2 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000030 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62789 -0.00003 -0.00006 0.00014 0.00008 2.62797 + R2 2.62687 -0.00003 -0.00003 -0.00012 -0.00015 2.62672 + R3 2.04940 0.00000 0.00002 -0.00004 -0.00001 2.04939 + R4 2.62491 -0.00001 0.00002 -0.00018 -0.00016 2.62475 + R5 2.04975 -0.00000 0.00000 -0.00001 -0.00001 2.04975 + R6 2.63718 -0.00001 0.00012 -0.00007 0.00005 2.63723 + R7 2.04863 0.00000 0.00010 -0.00020 -0.00009 2.04854 + R8 2.63217 0.00004 0.00015 -0.00031 -0.00016 2.63201 + R9 2.89759 -0.00004 -0.00004 -0.00000 -0.00004 2.89755 + R10 2.62494 -0.00009 -0.00035 0.00070 0.00035 2.62529 + R11 4.06197 0.00003 -0.00069 0.00225 0.00156 4.06353 + R12 2.04632 -0.00001 -0.00012 0.00025 0.00013 2.04645 + R13 4.03106 0.00004 -0.00015 -0.00093 -0.00108 4.02998 + R14 2.37387 0.00004 -0.00026 0.00030 0.00004 2.37391 + R15 2.34814 0.00003 0.00034 -0.00055 -0.00021 2.34793 + R16 2.53363 0.00004 -0.00028 0.00031 0.00003 2.53366 + R17 2.83349 0.00000 -0.00019 0.00030 0.00011 2.83360 + R18 3.41283 -0.00003 -0.00099 0.00113 0.00014 3.41297 + R19 2.64428 0.00001 -0.00003 0.00006 0.00004 2.64432 + R20 2.64163 0.00000 -0.00019 0.00048 0.00029 2.64192 + R21 2.62529 -0.00000 -0.00007 0.00018 0.00011 2.62540 + R22 2.05007 0.00000 0.00007 -0.00016 -0.00010 2.04997 + R23 2.62936 0.00001 0.00006 -0.00020 -0.00014 2.62922 + R24 2.04936 0.00000 0.00004 -0.00007 -0.00003 2.04933 + R25 2.63195 -0.00000 0.00004 -0.00016 -0.00013 2.63182 + R26 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 + R27 2.62775 0.00001 0.00003 0.00002 0.00005 2.62780 + R28 2.05021 -0.00000 -0.00001 0.00001 -0.00000 2.05021 + R29 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 + R30 2.63366 0.00003 -0.00001 -0.00012 -0.00013 2.63353 + R31 2.62423 -0.00000 0.00012 -0.00001 0.00012 2.62435 + R32 2.04955 -0.00001 -0.00002 0.00003 0.00001 2.04957 + R33 2.63386 -0.00001 0.00022 -0.00019 0.00003 2.63389 + R34 3.36566 -0.00002 -0.00013 0.00008 -0.00005 3.36561 + R35 2.62603 0.00001 -0.00004 -0.00007 -0.00011 2.62592 + R36 2.05011 0.00000 0.00022 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0.00008 0.00001 2.04602 + A11 2.08762 -0.00008 -0.00040 0.00021 -0.00020 2.08742 + A12 2.14863 0.00010 0.00041 -0.00017 0.00024 2.14887 + A13 2.13506 -0.00002 -0.00027 0.00022 -0.00005 2.13501 + A14 2.11130 0.00007 0.00024 -0.00022 0.00001 2.11131 + A15 2.03681 -0.00005 0.00003 0.00001 0.00004 2.03684 + A16 2.07971 0.00004 0.00047 -0.00051 -0.00004 2.07967 + A17 2.09716 -0.00001 0.00007 -0.00050 -0.00044 2.09673 + A18 2.10628 -0.00003 -0.00054 0.00102 0.00048 2.10675 + A19 2.04792 0.00042 0.00334 -0.00165 0.00169 2.04961 + A20 2.00510 0.00007 -0.00001 0.00045 0.00044 2.00553 + A21 2.04412 -0.00012 -0.00073 0.00046 -0.00027 2.04384 + A22 2.23363 0.00005 0.00076 -0.00093 -0.00018 2.23345 + A23 2.20351 0.00023 0.00173 -0.00091 0.00082 2.20433 + A24 2.01723 -0.00001 -0.00061 0.00125 0.00064 2.01787 + A25 2.30728 0.00010 -0.00075 0.00031 -0.00045 2.30683 + A26 1.95863 -0.00009 0.00136 -0.00157 -0.00020 1.95842 + A27 2.11472 -0.00004 -0.00057 0.00104 0.00047 2.11519 + A28 2.09942 0.00004 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0.00002 0.00019 -0.00030 -0.00010 2.09799 + A47 2.09151 -0.00002 -0.00017 0.00030 0.00013 2.09164 + A48 2.08221 0.00001 0.00015 -0.00026 -0.00011 2.08210 + A49 2.15005 0.00000 0.00052 -0.00010 0.00042 2.15047 + A50 2.05007 -0.00001 -0.00055 0.00010 -0.00045 2.04963 + A51 2.09701 -0.00001 -0.00037 0.00063 0.00026 2.09727 + A52 2.09792 0.00002 0.00074 -0.00114 -0.00040 2.09753 + A53 2.08800 -0.00001 -0.00039 0.00056 0.00017 2.08817 + A54 2.11631 0.00001 0.00028 -0.00043 -0.00015 2.11616 + A55 2.07906 -0.00001 -0.00027 0.00040 0.00014 2.07920 + A56 2.08752 -0.00000 -0.00002 0.00004 0.00002 2.08754 + A57 2.05726 0.00000 0.00003 -0.00015 -0.00012 2.05714 + A58 2.11763 -0.00001 -0.00002 -0.00019 -0.00021 2.11741 + A59 2.10826 0.00000 -0.00001 0.00034 0.00033 2.10859 + A60 2.11996 -0.00000 -0.00007 0.00022 0.00015 2.12011 + A61 2.07792 -0.00000 0.00010 -0.00026 -0.00016 2.07776 + A62 2.08530 0.00000 -0.00003 0.00005 0.00002 2.08532 + A63 1.83899 -0.00010 -0.00018 0.00044 0.00026 1.83925 + A64 1.94169 -0.00001 0.00012 -0.00050 -0.00037 1.94132 + A65 1.93388 0.00000 -0.00015 0.00007 -0.00008 1.93380 + A66 1.93973 0.00001 -0.00010 0.00081 0.00071 1.94044 + A67 1.88091 -0.00001 -0.00036 0.00010 -0.00026 1.88064 + A68 1.89056 0.00000 0.00016 0.00014 0.00030 1.89085 + A69 1.87455 -0.00000 0.00032 -0.00064 -0.00031 1.87423 + D1 0.01976 -0.00001 -0.00075 0.00103 0.00029 0.02005 + D2 -3.13333 -0.00000 -0.00082 0.00150 0.00068 -3.13265 + D3 -3.12560 -0.00000 0.00015 -0.00056 -0.00041 -3.12601 + D4 0.00449 0.00001 0.00007 -0.00009 -0.00002 0.00447 + D5 -0.00254 0.00001 0.00150 -0.00305 -0.00155 -0.00409 + D6 3.13002 0.00001 0.00087 -0.00319 -0.00232 3.12770 + D7 -3.14040 -0.00000 0.00062 -0.00148 -0.00086 -3.14126 + D8 -0.00784 -0.00000 -0.00002 -0.00161 -0.00163 -0.00947 + D9 -0.00375 0.00001 -0.00098 0.00258 0.00161 -0.00215 + D10 3.12982 0.00001 -0.00002 0.00022 0.00020 3.13002 + D11 -3.13386 0.00000 -0.00090 0.00212 0.00121 -3.13265 + D12 -0.00029 -0.00000 0.00005 -0.00025 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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.450504 -2.880652 2.219616 + 2 6 0 -2.799739 -2.554252 2.303129 + 3 6 0 -3.423700 -1.907364 1.244161 + 4 6 0 -2.725372 -1.568854 0.084272 + 5 6 0 -1.366664 -1.872838 0.046840 + 6 6 0 -0.724996 -2.536478 1.085033 + 7 1 0 -0.956682 -3.398564 3.034493 + 8 1 0 -3.368075 -2.813341 3.189920 + 9 1 0 -4.477226 -1.656256 1.290726 + 10 1 0 0.328951 -2.776732 1.020061 + 11 53 0 -0.154326 -1.316275 -1.639690 + 12 6 0 -3.476909 -0.943748 -1.097041 + 13 8 0 -2.908171 -1.066237 -2.210423 + 14 8 0 -4.571951 -0.409976 -0.852684 + 15 6 0 1.874614 -0.782105 -1.257667 + 16 6 0 2.367215 -0.309711 -0.103624 + 17 6 0 3.818701 0.066076 -0.123855 + 18 6 0 4.253827 1.303397 0.363770 + 19 6 0 4.766323 -0.809917 -0.661611 + 20 6 0 5.594241 1.661950 0.293879 + 21 1 0 3.534929 1.993303 0.792727 + 22 6 0 6.109470 -0.452885 -0.726936 + 23 1 0 4.444798 -1.780548 -1.022918 + 24 6 0 6.528532 0.784874 -0.251515 + 25 1 0 5.910389 2.630621 0.666427 + 26 1 0 6.830013 -1.148724 -1.143698 + 27 1 0 7.575860 1.063166 -0.298855 + 28 6 0 0.026379 1.805944 0.143882 + 29 6 0 0.144394 0.909926 1.204708 + 30 6 0 -0.908336 0.781218 2.109063 + 31 6 0 -2.063251 1.537051 1.948375 + 32 6 0 -2.205520 2.422786 0.880321 + 33 6 0 -1.141599 2.539860 -0.016762 + 34 1 0 0.835404 1.915935 -0.570052 + 35 1 0 -0.839012 0.075255 2.929724 + 36 1 0 -2.877328 1.415398 2.656477 + 37 1 0 -1.225880 3.218872 -0.860114 + 38 16 0 1.615716 -0.043834 1.517003 + 39 6 0 -3.457263 3.238514 0.702131 + 40 1 0 -4.285881 2.822721 1.279697 + 41 1 0 -3.300676 4.269422 1.037350 + 42 1 0 -3.756338 3.278558 -0.348547 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390664 0.000000 + 3 C 2.406721 1.388958 0.000000 + 4 C 2.811725 2.428964 1.395562 0.000000 + 5 C 2.396596 2.758418 2.380371 1.392801 0.000000 + 6 C 1.389998 2.405958 2.775628 2.437073 1.389245 + 7 H 1.084489 2.155137 3.393397 3.896140 3.379644 + 8 H 2.150139 1.084680 2.147061 3.406885 3.843064 + 9 H 3.394558 2.155299 1.084039 2.128888 3.357046 + 10 H 2.148532 3.388873 3.858551 3.415195 2.153902 + 11 I 4.361376 4.906793 4.399408 3.105821 2.150328 + 12 C 4.342594 3.822752 2.532313 1.533318 2.573869 + 13 O 5.004212 4.753745 3.592689 2.356197 2.849927 + 14 O 5.028588 4.206876 2.820888 2.372917 3.636340 + 15 C 5.248982 6.137537 5.966363 4.855888 3.660235 + 16 C 5.155789 6.125997 6.156600 5.249303 4.050661 + 17 C 6.476078 7.520646 7.630092 6.748422 5.538640 + 18 C 7.313674 8.270148 8.368303 7.552295 6.463654 + 19 C 7.158097 8.311299 8.480144 7.566890 6.264602 + 20 C 8.600706 9.605850 9.745066 8.927373 7.810887 + 21 H 7.116600 7.942896 7.990089 7.237557 6.287209 + 22 C 8.469323 9.642150 9.842869 8.941917 7.649025 + 23 H 6.817540 8.009028 8.189567 7.258239 5.909822 + 24 C 9.121820 10.231941 10.417875 9.554451 8.335861 + 25 H 9.325732 10.267816 10.394822 9.620336 8.580241 + 26 H 9.103759 10.324159 10.555380 9.643122 8.314279 + 27 H 10.167185 11.291992 11.497620 10.639064 9.418511 + 28 C 5.334233 5.626775 5.186744 4.354876 3.934897 + 29 C 4.235826 4.677069 4.546425 3.954148 3.371606 + 30 C 3.703440 3.839326 3.782008 3.595029 3.392173 + 31 C 4.468236 4.172172 3.769713 3.682380 3.965905 + 32 C 5.521795 5.210411 4.512931 4.103307 4.455419 + 33 C 5.871863 5.837919 5.155165 4.404552 4.418892 + 34 H 6.001240 6.438323 6.004078 5.025039 4.425433 + 35 H 3.100897 3.339368 3.667767 3.789201 3.519162 + 36 H 4.547826 3.986100 3.651562 3.942726 4.461480 + 37 H 6.836622 6.768463 5.961266 5.105160 5.173770 + 38 S 4.235907 5.139692 5.379861 4.819071 3.794894 + 39 C 6.616195 6.045797 5.174455 4.901857 5.561108 + 40 H 6.438266 5.671672 4.808151 4.811460 5.664806 + 41 H 7.479602 6.958136 6.181472 5.943466 6.515279 + 42 H 7.060326 6.478281 5.435177 4.974698 5.692429 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144123 0.000000 + 8 H 3.390143 2.486253 0.000000 + 9 H 3.859577 4.297742 2.485156 0.000000 + 10 H 1.082934 2.469305 4.286914 4.942475 0.000000 + 11 I 3.039520 5.179546 5.991204 5.233584 3.072583 + 12 C 3.856327 5.426530 4.678168 2.685095 4.725094 + 13 O 4.217570 6.062772 5.694523 3.881766 4.882701 + 14 O 4.803730 6.091959 4.854702 2.481209 5.755653 + 15 C 3.914594 5.769293 7.168873 6.899589 3.399361 + 16 C 3.991637 5.516982 7.071714 7.113633 3.391663 + 17 C 5.374000 6.692023 8.421513 8.590103 4.644185 + 18 C 6.328786 7.509367 9.111972 9.265532 5.699370 + 19 C 6.015511 7.288009 9.220435 9.485311 5.136794 + 20 C 7.627941 8.719769 10.427770 10.650758 6.924776 + 21 H 6.225056 7.366974 8.746532 8.818272 5.751800 + 22 C 7.371195 8.529706 10.523183 10.844224 6.470445 + 23 H 5.633974 6.946694 8.936199 9.217967 4.701739 + 24 C 8.088969 9.182997 11.078513 11.378240 7.262007 + 25 H 8.420361 9.440099 11.049644 11.254760 7.779266 + 26 H 7.998204 9.118755 11.205007 11.577464 7.042448 + 27 H 9.152966 10.189333 12.123059 12.457885 8.306747 + 28 C 4.506324 6.033982 6.491414 5.795217 4.675484 + 29 C 3.556384 4.808697 5.490102 5.286971 3.695890 + 30 C 3.476976 4.281277 4.487697 4.398628 3.921200 + 31 C 4.373777 5.173436 4.708493 4.056722 5.019274 + 32 C 5.179591 6.331522 5.839761 4.686968 5.786023 + 33 C 5.211212 6.679015 6.625464 5.517548 5.612813 + 34 H 4.999814 6.666950 7.360209 6.666865 4.980570 + 35 H 3.199537 3.477390 3.848096 4.349833 3.625573 + 36 H 4.766476 5.196730 4.290411 3.722903 5.525580 + 37 H 6.095781 7.683156 7.574917 6.242135 6.473007 + 38 S 3.446565 4.491572 5.941969 6.306746 3.061282 + 39 C 6.400190 7.466165 6.543852 5.034436 7.114750 + 40 H 6.437298 7.270987 6.021338 4.483076 7.260712 + 41 H 7.277134 8.263225 7.402947 6.046663 7.926081 + 42 H 6.712588 7.991682 7.055688 5.249694 7.431635 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387152 0.000000 + 13 O 2.823458 1.256219 0.000000 + 14 O 4.577791 1.242474 2.245506 0.000000 + 15 C 2.132575 5.356373 4.885029 6.469984 0.000000 + 16 C 3.119429 5.961766 5.730674 6.980198 1.340756 + 17 C 4.471419 7.429182 7.133491 8.435689 2.405081 + 18 C 5.505301 8.182170 7.970937 9.072472 3.555141 + 19 C 5.042403 8.255809 7.833414 9.348787 2.952632 + 20 C 6.756814 9.539920 9.273917 10.438340 4.713420 + 21 H 5.520920 7.833477 7.739071 8.614210 3.829314 + 22 C 6.388560 9.606070 9.159409 10.682247 4.280662 + 23 H 4.663464 7.966126 7.482417 9.121908 2.767280 + 24 C 7.141600 10.188812 9.814036 11.180778 5.012656 + 25 H 7.594533 10.198397 9.985491 11.019636 5.624617 + 26 H 7.003932 10.309065 9.796781 11.429576 4.970249 + 27 H 8.198496 11.261816 10.867536 12.249333 6.068652 + 28 C 3.600283 4.623172 4.733261 5.200777 3.475387 + 29 C 3.624336 4.674183 4.988636 5.312147 3.452525 + 30 C 4.361325 4.455578 5.105916 4.859316 4.639361 + 31 C 4.965851 4.174608 4.978614 4.234432 5.582470 + 32 C 4.953629 4.106086 4.713778 4.077725 5.611580 + 33 C 4.298649 4.330843 4.575681 4.600827 4.655410 + 34 H 3.545543 5.201110 5.059497 5.893151 2.971901 + 35 H 4.825422 4.920539 5.657343 5.336374 5.062912 + 36 H 5.773546 4.473697 5.463165 4.303248 6.536857 + 37 H 4.724778 4.738214 4.797457 4.936069 5.077296 + 38 S 3.836257 5.794644 5.950173 6.636015 2.882858 + 39 C 6.094229 4.552881 5.226409 4.119642 6.959533 + 40 H 6.536348 4.526544 5.403981 3.883196 7.575268 + 41 H 6.947379 5.635940 6.258701 5.204337 7.587401 + 42 H 5.979468 4.297231 4.802418 3.811123 7.001651 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499479 0.000000 + 18 C 2.525842 1.399313 0.000000 + 19 C 2.513419 1.398046 2.404195 0.000000 + 20 C 3.802520 2.423605 1.389301 2.776425 0.000000 + 21 H 2.733290 2.152871 1.084799 3.389612 2.144623 + 22 C 3.796511 2.425006 2.778053 1.391324 2.404174 + 23 H 2.706440 2.147169 3.386752 1.084457 3.860825 + 24 C 4.305410 2.806449 2.412825 2.411829 1.392701 + 25 H 4.668257 3.402440 2.144138 3.861331 1.084926 + 26 H 4.658569 3.403502 3.862913 2.146163 3.390229 + 27 H 5.390073 3.891151 3.395981 3.396104 2.153297 + 28 C 3.164927 4.180972 4.262888 5.473447 5.571743 + 29 C 2.853100 3.997211 4.213008 5.272878 5.576377 + 30 C 4.100652 5.276573 5.474180 6.512304 6.808384 + 31 C 5.220177 6.407437 6.516980 7.678760 7.835186 + 32 C 5.417065 6.546273 6.575943 7.838018 7.858694 + 33 C 4.520992 5.543974 5.548357 6.822051 6.799909 + 34 H 2.741806 3.538521 3.596226 4.784431 4.843286 + 35 H 4.430495 5.569444 5.833477 6.715728 7.131061 + 36 H 6.172470 7.374803 7.491490 8.624798 8.798303 + 37 H 5.092495 5.994164 5.932464 7.223368 7.090117 + 38 S 1.806066 2.749115 3.178774 3.906350 4.498266 + 39 C 6.867582 7.980367 7.957391 9.266982 9.196844 + 40 H 7.482605 8.674865 8.722033 9.945206 9.996801 + 41 H 7.375314 8.348774 8.143803 9.683110 9.298989 + 42 H 7.101659 8.231145 8.280785 9.457769 9.511018 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862832 0.000000 + 23 H 4.285601 2.149750 0.000000 + 24 C 3.392993 1.390571 3.393877 0.000000 + 25 H 2.462710 3.389558 4.945731 2.152092 0.000000 + 26 H 4.947692 1.084926 2.470433 2.150741 4.290188 + 27 H 4.287870 2.152199 4.291214 1.084704 2.482434 + 28 C 3.572958 6.547108 5.809197 6.593703 5.964455 + 29 C 3.583178 6.416435 5.540257 6.549309 6.041295 + 30 C 4.790041 7.669127 6.710291 7.802522 7.210860 + 31 C 5.734396 8.826692 7.886047 8.900787 8.149737 + 32 C 5.757160 8.943815 8.094262 8.958096 8.121388 + 33 C 4.777438 7.876476 7.133450 7.871848 7.085586 + 34 H 3.024994 5.783744 5.186213 5.813130 5.272109 + 35 H 5.232306 7.869657 6.854636 8.056336 7.563519 + 36 H 6.702580 9.782664 8.795769 9.865302 9.091812 + 37 H 5.186445 8.204079 7.561568 8.150194 7.321387 + 38 S 2.891000 5.039485 4.179843 5.286793 5.130342 + 39 C 7.102781 10.353311 9.518894 10.326950 9.387423 + 40 H 7.879729 11.082395 10.134933 11.110758 10.216503 + 41 H 7.208748 10.675380 10.041873 10.507929 9.363064 + 42 H 7.491126 10.554668 9.659605 10.583310 9.741438 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482439 0.000000 + 28 C 7.528437 7.598841 0.000000 + 29 C 7.379062 7.583592 1.393602 0.000000 + 30 C 8.613198 8.823783 2.405346 1.393795 0.000000 + 31 C 9.791039 9.908938 2.773995 2.412471 1.389579 + 32 C 9.924374 9.945573 2.429859 2.813551 2.426363 + 33 C 8.855633 8.846145 1.388745 2.408828 2.768820 + 34 H 6.756963 6.799596 1.084584 2.153909 3.392030 + 35 H 8.769540 9.066959 3.391917 2.153936 1.084747 + 36 H 10.735387 10.868633 3.859686 3.390271 2.139807 + 37 H 9.168083 9.079246 2.138347 3.387089 3.854738 + 38 S 5.957265 6.328199 2.798773 1.781004 2.720677 + 39 C 11.335034 11.289991 3.807842 4.318198 3.809827 + 40 H 12.050241 12.094988 4.573783 4.826151 4.032789 + 41 H 11.693765 11.417729 4.235127 4.814844 4.363418 + 42 H 11.502345 11.546824 4.089013 4.820656 4.515270 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394814 0.000000 + 33 C 2.390990 1.396565 0.000000 + 34 H 3.858526 3.407008 2.145682 0.000000 + 35 H 2.144447 3.402690 3.853261 4.294206 0.000000 + 36 H 1.085786 2.149625 3.379849 4.944230 2.454665 + 37 H 3.378953 2.150015 1.086003 2.455743 4.939116 + 38 S 4.027415 4.592540 4.078075 2.967386 2.834722 + 39 C 2.528116 1.504667 2.523336 4.668474 4.671575 + 40 H 2.653330 2.155771 3.412818 5.520089 4.706598 + 41 H 3.134811 2.152693 2.960430 5.022927 5.218420 + 42 H 3.342939 2.155806 2.737265 4.794779 5.433139 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283248 0.000000 + 38 S 4.859548 4.936659 0.000000 + 39 C 2.734876 2.723979 6.096961 0.000000 + 40 H 2.420765 3.754907 6.565233 1.092279 0.000000 + 41 H 3.308512 3.001466 6.557831 1.095291 1.767005 + 42 H 3.643376 2.582340 6.586162 1.093148 1.771829 + 41 42 + 41 H 0.000000 + 42 H 1.763561 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.910619 -1.077285 3.056808 + 2 6 0 -3.221249 -0.660589 2.850503 + 3 6 0 -3.720471 -0.555570 1.558624 + 4 6 0 -2.933082 -0.857919 0.446780 + 5 6 0 -1.613049 -1.233657 0.683904 + 6 6 0 -1.096924 -1.364448 1.967069 + 7 1 0 -1.514962 -1.176669 4.061644 + 8 1 0 -3.857475 -0.427361 3.697470 + 9 1 0 -4.743299 -0.242371 1.382930 + 10 1 0 -0.071622 -1.676921 2.121545 + 11 53 0 -0.265856 -1.630104 -0.944535 + 12 6 0 -3.555101 -0.821665 -0.954234 + 13 8 0 -2.946565 -1.497373 -1.820946 + 14 8 0 -4.599873 -0.163660 -1.092879 + 15 6 0 1.785598 -1.116308 -0.669889 + 16 6 0 2.265528 -0.185813 0.167650 + 17 6 0 3.747300 0.036439 0.109412 + 18 6 0 4.283105 1.324240 -0.002648 + 19 6 0 4.625002 -1.051400 0.137332 + 20 6 0 5.655271 1.515209 -0.106799 + 21 1 0 3.618817 2.181734 -0.017297 + 22 6 0 5.999494 -0.859775 0.038160 + 23 1 0 4.223294 -2.052863 0.245722 + 24 6 0 6.520004 0.423681 -0.086324 + 25 1 0 6.050867 2.520667 -0.204903 + 26 1 0 6.664185 -1.716776 0.066455 + 27 1 0 7.591580 0.574721 -0.160446 + 28 6 0 0.147055 1.944511 -0.827617 + 29 6 0 0.117793 1.655959 0.535470 + 30 6 0 -0.986973 2.044448 1.291270 + 31 6 0 -2.047727 2.708353 0.687151 + 32 6 0 -2.043258 2.986080 -0.679726 + 33 6 0 -0.928949 2.590100 -1.422632 + 34 1 0 0.998175 1.646656 -1.430278 + 35 1 0 -1.032762 1.811477 2.349714 + 36 1 0 -2.904780 2.993546 1.289693 + 37 1 0 -0.899663 2.789642 -2.489744 + 38 16 0 1.464668 0.869403 1.395256 + 39 6 0 -3.193103 3.700683 -1.336402 + 40 1 0 -4.088484 3.666798 -0.711727 + 41 1 0 -2.947667 4.753671 -1.511445 + 42 1 0 -3.432918 3.255703 -2.305656 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2622958 0.1131619 0.1011906 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.5947471770 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.5577911136 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.5523747921 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.96D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999999 0.001360 0.000241 0.000022 Ang= 0.16 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37999443. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 405. + Iteration 1 A*A^-1 deviation from orthogonality is 6.51D-15 for 2547 2340. + Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 1007. + Iteration 1 A^-1*A deviation from orthogonality is 6.68D-14 for 3051 2547. + Error on total polarization charges = 0.06432 + SCF Done: E(RwB97XD) = -8316.25187211 A.U. after 13 cycles + NFock= 13 Conv=0.80D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000008541 0.000089925 0.000052155 + 2 6 0.000017412 -0.000021909 0.000042418 + 3 6 -0.000006669 -0.000105974 -0.000068747 + 4 6 0.000026381 0.000120609 0.000001616 + 5 6 0.000222428 0.000013183 0.000047166 + 6 6 -0.000085612 0.000056904 -0.000132449 + 7 1 -0.000014258 0.000005701 0.000027889 + 8 1 0.000007102 0.000008657 0.000010235 + 9 1 -0.000034640 0.000001164 0.000016269 + 10 1 -0.000034133 0.000008184 -0.000077199 + 11 53 -0.000049617 -0.000062396 0.000132376 + 12 6 0.000058371 -0.000104460 -0.000139979 + 13 8 0.000058457 -0.000038799 0.000051911 + 14 8 -0.000156886 0.000128091 0.000127156 + 15 6 -0.000020897 0.000019398 0.000015761 + 16 6 0.000092361 0.000049891 0.000077757 + 17 6 0.000016386 -0.000053732 -0.000022358 + 18 6 -0.000007786 0.000017368 -0.000014616 + 19 6 0.000015474 -0.000013777 0.000029106 + 20 6 -0.000016925 -0.000011216 -0.000017370 + 21 1 0.000010138 0.000025277 -0.000013937 + 22 6 -0.000000213 -0.000021109 0.000038595 + 23 1 -0.000046145 0.000016327 -0.000017892 + 24 6 0.000006778 0.000037390 -0.000028335 + 25 1 0.000006003 0.000000330 -0.000004826 + 26 1 0.000004627 0.000001700 0.000003246 + 27 1 -0.000000246 0.000005730 -0.000005445 + 28 6 -0.000039026 -0.000122470 -0.000140616 + 29 6 0.000086906 0.000159300 0.000169013 + 30 6 0.000064575 0.000001325 0.000008740 + 31 6 -0.000023173 0.000078197 -0.000129408 + 32 6 0.000025522 -0.000083502 0.000034817 + 33 6 -0.000009594 -0.000002447 -0.000026346 + 34 1 -0.000019116 0.000057749 0.000013919 + 35 1 -0.000068259 -0.000106557 0.000052704 + 36 1 0.000015519 0.000001724 -0.000003083 + 37 1 -0.000009388 0.000004842 -0.000015245 + 38 16 -0.000110843 -0.000138669 -0.000087159 + 39 6 0.000003731 0.000017002 0.000017222 + 40 1 -0.000026421 0.000004908 -0.000027993 + 41 1 0.000009937 0.000007540 0.000004750 + 42 1 0.000023196 -0.000051400 -0.000001818 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000222428 RMS 0.000062517 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000554707 RMS 0.000088971 + Search for a local minimum. + Step number 85 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + 72 73 74 75 76 + 77 78 79 80 81 + 82 83 84 85 + DE= -5.37D-07 DEPred=-3.37D-07 R= 1.59D+00 + Trust test= 1.59D+00 RLast= 2.48D-02 DXMaxT set to 7.07D-02 + ITU= 0 -1 1 1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 0 0 0 -1 -1 + ITU= -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 + ITU= 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 + ITU= 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 + ITU= -1 1 0 1 0 + Eigenvalues --- 0.00013 0.00364 0.00513 0.00712 0.01192 + Eigenvalues --- 0.01578 0.01615 0.01664 0.01713 0.01751 + Eigenvalues --- 0.01771 0.01847 0.01894 0.02022 0.02152 + Eigenvalues --- 0.02203 0.02219 0.02316 0.02371 0.02416 + Eigenvalues --- 0.02471 0.02529 0.02548 0.02605 0.02700 + Eigenvalues --- 0.02750 0.02854 0.02871 0.02899 0.02917 + Eigenvalues --- 0.02974 0.03028 0.03360 0.04905 0.05665 + Eigenvalues --- 0.05752 0.06683 0.10451 0.10556 0.10707 + Eigenvalues --- 0.11064 0.11190 0.11262 0.11541 0.11600 + Eigenvalues --- 0.11725 0.11862 0.12152 0.12226 0.12242 + Eigenvalues --- 0.12369 0.12463 0.12590 0.12794 0.13452 + Eigenvalues --- 0.14096 0.15657 0.16630 0.16990 0.18388 + Eigenvalues --- 0.18608 0.18818 0.18934 0.19071 0.19349 + Eigenvalues --- 0.19405 0.19474 0.19502 0.20012 0.20557 + Eigenvalues --- 0.20860 0.21594 0.23450 0.24146 0.25700 + Eigenvalues --- 0.27205 0.28327 0.29201 0.30636 0.32369 + Eigenvalues --- 0.32835 0.33403 0.33762 0.34192 0.34774 + Eigenvalues --- 0.35736 0.36043 0.36073 0.36108 0.36136 + Eigenvalues --- 0.36252 0.36265 0.36286 0.36358 0.36430 + Eigenvalues --- 0.36508 0.36561 0.37109 0.39506 0.41165 + Eigenvalues --- 0.42022 0.42355 0.42512 0.42667 0.43387 + Eigenvalues --- 0.46233 0.47439 0.47768 0.47840 0.47976 + Eigenvalues --- 0.48042 0.50020 0.51528 0.51750 0.52879 + Eigenvalues --- 0.55534 0.59988 0.77265 0.83590 2.57879 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 + RFO step: Lambda=-5.16250740D-06. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.34827 0.00000 0.00000 0.65173 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.01054769 RMS(Int)= 0.00003514 + Iteration 2 RMS(Cart)= 0.00004471 RMS(Int)= 0.00000026 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62797 -0.00003 -0.00010 0.00000 -0.00010 2.62788 + R2 2.62672 0.00003 0.00007 0.00000 0.00007 2.62679 + R3 2.04939 0.00001 0.00003 0.00000 0.00003 2.04941 + R4 2.62475 0.00003 0.00012 0.00000 0.00012 2.62487 + R5 2.04975 -0.00000 0.00001 0.00000 0.00001 2.04975 + R6 2.63723 0.00003 0.00006 0.00000 0.00006 2.63729 + R7 2.04854 0.00003 0.00014 0.00000 0.00014 2.04868 + R8 2.63201 0.00006 0.00023 0.00000 0.00023 2.63224 + R9 2.89755 -0.00001 -0.00000 0.00000 -0.00000 2.89755 + R10 2.62529 -0.00022 -0.00050 0.00000 -0.00050 2.62479 + R11 4.06353 -0.00016 -0.00156 0.00000 -0.00156 4.06197 + R12 2.04645 -0.00003 -0.00018 0.00000 -0.00018 2.04627 + R13 4.02998 -0.00004 0.00058 0.00000 0.00058 4.03057 + R14 2.37391 -0.00001 -0.00023 0.00000 -0.00023 2.37368 + R15 2.34793 0.00022 0.00041 0.00000 0.00041 2.34834 + R16 2.53366 -0.00007 -0.00024 0.00000 -0.00024 2.53342 + R17 2.83360 -0.00001 -0.00022 0.00000 -0.00022 2.83338 + R18 3.41297 -0.00006 -0.00087 0.00000 -0.00087 3.41210 + R19 2.64432 0.00002 -0.00005 0.00000 -0.00005 2.64427 + R20 2.64192 -0.00003 -0.00034 0.00000 -0.00034 2.64159 + R21 2.62540 -0.00001 -0.00012 0.00000 -0.00012 2.62527 + R22 2.04997 0.00000 0.00012 0.00000 0.00012 2.05009 + R23 2.62922 0.00001 0.00014 0.00000 0.00014 2.62936 + R24 2.04933 0.00000 0.00005 0.00000 0.00005 2.04938 + R25 2.63182 -0.00001 0.00011 0.00000 0.00011 2.63193 + R26 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 + R27 2.62780 0.00002 -0.00001 0.00000 -0.00001 2.62779 + R28 2.05021 0.00000 -0.00001 0.00000 -0.00001 2.05021 + R29 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 + R30 2.63353 0.00006 0.00008 0.00000 0.00008 2.63360 + R31 2.62435 -0.00003 0.00002 0.00000 0.00002 2.62437 + R32 2.04957 -0.00002 -0.00002 0.00000 -0.00002 2.04954 + R33 2.63389 0.00002 0.00015 0.00000 0.00015 2.63404 + R34 3.36561 -0.00006 -0.00007 0.00000 -0.00007 3.36554 + R35 2.62592 0.00002 0.00004 0.00000 0.00004 2.62596 + R36 2.04987 0.00011 0.00033 0.00000 0.00033 2.05020 + R37 2.63582 -0.00009 -0.00029 0.00000 -0.00029 2.63553 + R38 2.05184 -0.00001 -0.00003 0.00000 -0.00003 2.05181 + R39 2.63913 -0.00003 -0.00019 0.00000 -0.00019 2.63894 + R40 2.84341 -0.00002 -0.00006 0.00000 -0.00006 2.84335 + R41 2.05225 0.00001 0.00002 0.00000 0.00002 2.05227 + R42 2.06411 0.00001 0.00004 0.00000 0.00004 2.06415 + R43 2.06980 0.00001 0.00007 0.00000 0.00007 2.06987 + R44 2.06575 -0.00001 -0.00011 0.00000 -0.00011 2.06564 + A1 2.09128 -0.00001 -0.00015 0.00000 -0.00015 2.09114 + A2 2.10453 -0.00002 -0.00015 0.00000 -0.00015 2.10438 + A3 2.08737 0.00003 0.00030 0.00000 0.00030 2.08766 + A4 2.09367 -0.00002 -0.00011 0.00000 -0.00011 2.09356 + A5 2.09600 0.00001 0.00003 0.00000 0.00003 2.09603 + A6 2.09346 0.00002 0.00008 0.00000 0.00008 2.09354 + A7 2.11981 0.00000 0.00015 0.00000 0.00016 2.11996 + A8 2.10798 -0.00001 -0.00018 0.00000 -0.00018 2.10780 + A9 2.05536 0.00001 0.00004 0.00000 0.00004 2.05540 + A10 2.04602 -0.00003 -0.00006 0.00000 -0.00006 2.04596 + A11 2.08742 -0.00004 -0.00019 0.00000 -0.00019 2.08724 + A12 2.14887 0.00007 0.00017 0.00000 0.00017 2.14904 + A13 2.13501 0.00001 -0.00018 0.00000 -0.00018 2.13483 + A14 2.11131 0.00011 0.00018 0.00000 0.00018 2.11149 + A15 2.03684 -0.00013 -0.00000 0.00000 -0.00000 2.03684 + A16 2.07967 0.00005 0.00040 0.00000 0.00040 2.08006 + A17 2.09673 0.00005 0.00034 0.00000 0.00034 2.09706 + A18 2.10675 -0.00011 -0.00074 0.00000 -0.00074 2.10601 + A19 2.04961 -0.00028 0.00153 0.00000 0.00153 2.05114 + A20 2.00553 -0.00007 -0.00029 0.00000 -0.00029 2.00524 + A21 2.04384 -0.00005 -0.00040 0.00000 -0.00040 2.04345 + A22 2.23345 0.00012 0.00071 0.00000 0.00071 2.23416 + A23 2.20433 -0.00055 0.00083 0.00000 0.00083 2.20515 + A24 2.01787 0.00012 -0.00090 0.00000 -0.00090 2.01697 + A25 2.30683 -0.00047 -0.00030 0.00000 -0.00030 2.30653 + A26 1.95842 0.00035 0.00121 0.00000 0.00121 1.95963 + A27 2.11519 0.00003 -0.00076 0.00000 -0.00076 2.11444 + A28 2.09935 -0.00004 0.00019 0.00000 0.00019 2.09954 + A29 2.06839 0.00001 0.00054 0.00000 0.00054 2.06893 + A30 2.10678 -0.00001 -0.00032 0.00000 -0.00032 2.10647 + A31 2.08757 0.00003 0.00008 0.00000 0.00008 2.08765 + A32 2.08879 -0.00002 0.00023 0.00000 0.00023 2.08902 + A33 2.10786 0.00000 -0.00026 0.00000 -0.00026 2.10760 + A34 2.08060 -0.00004 -0.00046 0.00000 -0.00046 2.08014 + A35 2.09469 0.00004 0.00073 0.00000 0.00073 2.09542 + A36 2.09950 0.00001 -0.00002 0.00000 -0.00002 2.09948 + A37 2.08783 0.00000 0.00017 0.00000 0.00017 2.08800 + A38 2.09586 -0.00001 -0.00015 0.00000 -0.00015 2.09571 + A39 2.09819 -0.00000 -0.00010 0.00000 -0.00010 2.09810 + A40 2.08817 0.00001 0.00018 0.00000 0.00018 2.08835 + A41 2.09680 -0.00000 -0.00008 0.00000 -0.00008 2.09672 + A42 2.08550 -0.00001 0.00015 0.00000 0.00015 2.08566 + A43 2.09815 -0.00000 -0.00012 0.00000 -0.00012 2.09803 + A44 2.09951 0.00001 -0.00003 0.00000 -0.00003 2.09948 + A45 2.09331 -0.00001 0.00001 0.00000 0.00001 2.09332 + A46 2.09799 0.00005 0.00022 0.00000 0.00022 2.09821 + A47 2.09164 -0.00004 -0.00022 0.00000 -0.00022 2.09142 + A48 2.08210 0.00002 0.00019 0.00000 0.00019 2.08229 + A49 2.15047 -0.00002 0.00014 0.00000 0.00014 2.15060 + A50 2.04963 0.00001 -0.00014 0.00000 -0.00014 2.04949 + A51 2.09727 -0.00007 -0.00046 0.00000 -0.00046 2.09681 + A52 2.09753 0.00009 0.00084 0.00000 0.00084 2.09837 + A53 2.08817 -0.00002 -0.00042 0.00000 -0.00042 2.08775 + A54 2.11616 0.00004 0.00032 0.00000 0.00032 2.11648 + A55 2.07920 -0.00003 -0.00030 0.00000 -0.00030 2.07890 + A56 2.08754 -0.00001 -0.00003 0.00000 -0.00003 2.08751 + A57 2.05714 0.00004 0.00010 0.00000 0.00010 2.05725 + A58 2.11741 0.00001 0.00012 0.00000 0.00012 2.11754 + A59 2.10859 -0.00005 -0.00023 0.00000 -0.00023 2.10836 + A60 2.12011 -0.00002 -0.00015 0.00000 -0.00015 2.11996 + A61 2.07776 0.00002 0.00018 0.00000 0.00018 2.07794 + A62 2.08532 0.00000 -0.00003 0.00000 -0.00003 2.08528 + A63 1.83925 -0.00027 -0.00031 0.00000 -0.00031 1.83894 + A64 1.94132 0.00005 0.00034 0.00000 0.00034 1.94166 + A65 1.93380 -0.00000 -0.00006 0.00000 -0.00006 1.93374 + A66 1.94044 -0.00008 -0.00054 0.00000 -0.00054 1.93990 + A67 1.88064 -0.00000 -0.00011 0.00000 -0.00011 1.88053 + A68 1.89085 -0.00001 -0.00007 0.00000 -0.00007 1.89079 + A69 1.87423 0.00004 0.00046 0.00000 0.00046 1.87469 + D1 0.02005 -0.00002 -0.00077 0.00000 -0.00077 0.01927 + D2 -3.13265 -0.00002 -0.00109 0.00000 -0.00109 -3.13374 + D3 -3.12601 0.00000 0.00038 0.00000 0.00038 -3.12563 + D4 0.00447 0.00001 0.00007 0.00000 0.00007 0.00454 + D5 -0.00409 0.00004 0.00219 0.00000 0.00219 -0.00190 + D6 3.12770 0.00003 0.00220 0.00000 0.00220 3.12990 + D7 -3.14126 0.00002 0.00105 0.00000 0.00105 -3.14021 + D8 -0.00947 0.00000 0.00105 0.00000 0.00105 -0.00842 + D9 -0.00215 -0.00002 -0.00182 0.00000 -0.00182 -0.00396 + D10 3.13002 0.00001 -0.00015 0.00000 -0.00015 3.12987 + D11 -3.13265 -0.00003 -0.00150 0.00000 -0.00150 -3.13415 + D12 -0.00048 0.00001 0.00017 0.00000 0.00017 -0.00032 + D13 -0.03067 0.00005 0.00285 0.00000 0.00285 -0.02782 + D14 3.06760 0.00004 0.00078 0.00000 0.00078 3.06838 + D15 3.12008 0.00002 0.00123 0.00000 0.00123 3.12131 + D16 -0.06484 0.00001 -0.00084 0.00000 -0.00084 -0.06568 + D17 0.04746 -0.00003 -0.00139 0.00000 -0.00139 0.04607 + D18 -3.08770 -0.00000 -0.00103 0.00000 -0.00103 -3.08872 + D19 -3.04915 -0.00002 0.00076 0.00000 0.00076 -3.04839 + D20 0.09888 0.00001 0.00112 0.00000 0.00112 0.10000 + D21 -2.75862 -0.00000 0.00544 0.00000 0.00544 -2.75318 + D22 0.35661 0.00007 0.00613 0.00000 0.00613 0.36274 + D23 0.33697 -0.00001 0.00324 0.00000 0.00324 0.34021 + D24 -2.83099 0.00006 0.00394 0.00000 0.00394 -2.82705 + D25 -0.03073 -0.00001 -0.00110 0.00000 -0.00110 -0.03184 + D26 3.12071 -0.00000 -0.00111 0.00000 -0.00111 3.11960 + D27 3.10468 -0.00004 -0.00145 0.00000 -0.00145 3.10323 + D28 -0.02706 -0.00003 -0.00146 0.00000 -0.00146 -0.02852 + D29 2.54969 -0.00005 -0.00209 0.00000 -0.00209 2.54760 + D30 -0.58581 -0.00002 -0.00174 0.00000 -0.00174 -0.58756 + D31 -0.43230 0.00036 0.00669 0.00000 0.00669 -0.42561 + D32 -3.08044 0.00030 0.00042 0.00000 0.00042 -3.08002 + D33 0.07356 0.00029 -0.00006 0.00000 -0.00006 0.07350 + D34 2.27915 -0.00005 -0.01081 0.00000 -0.01081 2.26834 + D35 -0.83809 -0.00003 -0.00950 0.00000 -0.00950 -0.84760 + D36 -0.87238 -0.00005 -0.01043 0.00000 -0.01043 -0.88281 + D37 2.29356 -0.00003 -0.00912 0.00000 -0.00912 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2.139626 + 37 H 9.168131 9.075033 2.138482 3.387229 3.855070 + 38 S 5.954091 6.329817 2.798875 1.780965 2.720596 + 39 C 11.333815 11.285821 3.807579 4.317977 3.809897 + 40 H 12.047019 12.092908 4.572169 4.826285 4.035061 + 41 H 11.698421 11.419539 4.240746 4.814713 4.358082 + 42 H 11.497216 11.534070 4.083983 4.819765 4.518318 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394662 0.000000 + 33 C 2.390850 1.396466 0.000000 + 34 H 3.858295 3.406755 2.145549 0.000000 + 35 H 2.144354 3.402686 3.853714 4.295034 0.000000 + 36 H 1.085769 2.149457 3.379668 4.943978 2.454091 + 37 H 3.378789 2.149915 1.086016 2.455722 4.939573 + 38 S 4.027271 4.592427 4.078197 2.967692 2.835438 + 39 C 2.528045 1.504636 2.523063 4.668072 4.671410 + 40 H 2.656603 2.156002 3.410558 5.517506 4.709283 + 41 H 3.127116 2.152648 2.968321 5.031293 5.210490 + 42 H 3.347146 2.155347 2.730487 4.787505 5.437620 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283013 0.000000 + 38 S 4.859344 4.936904 0.000000 + 39 C 2.734818 2.723565 6.096843 0.000000 + 40 H 2.426678 3.750922 6.565426 1.092302 0.000000 + 41 H 3.295553 3.015479 6.558477 1.095328 1.766981 + 42 H 3.650854 2.570183 6.584754 1.093089 1.771757 + 41 42 + 41 H 0.000000 + 42 H 1.763841 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.918787 -1.044523 3.059185 + 2 6 0 -3.229032 -0.630468 2.845595 + 3 6 0 -3.725348 -0.539454 1.551468 + 4 6 0 -2.934815 -0.851363 0.444466 + 5 6 0 -1.615483 -1.225470 0.688668 + 6 6 0 -1.103052 -1.343917 1.974222 + 7 1 0 -1.525540 -1.133339 4.065969 + 8 1 0 -3.867284 -0.388671 3.688629 + 9 1 0 -4.748001 -0.228563 1.370275 + 10 1 0 -0.078632 -1.656394 2.133802 + 11 53 0 -0.264368 -1.637724 -0.931483 + 12 6 0 -3.553706 -0.829302 -0.958226 + 13 8 0 -2.945599 -1.517363 -1.815288 + 14 8 0 -4.595525 -0.168333 -1.106575 + 15 6 0 1.786807 -1.119706 -0.660308 + 16 6 0 2.266872 -0.185014 0.172261 + 17 6 0 3.748306 0.037595 0.109967 + 18 6 0 4.281942 1.324379 -0.022052 + 19 6 0 4.627021 -1.048720 0.152555 + 20 6 0 5.653614 1.515383 -0.131620 + 21 1 0 3.616333 2.180639 -0.048607 + 22 6 0 6.001212 -0.856834 0.048803 + 23 1 0 4.225889 -2.048868 0.274615 + 24 6 0 6.519733 0.425261 -0.096239 + 25 1 0 6.047974 2.519647 -0.245627 + 26 1 0 6.667168 -1.712394 0.088520 + 27 1 0 7.590958 0.576538 -0.174824 + 28 6 0 0.146492 1.933197 -0.834426 + 29 6 0 0.120308 1.658648 0.531654 + 30 6 0 -0.982885 2.054456 1.286102 + 31 6 0 -2.044610 2.712590 0.677345 + 32 6 0 -2.043017 2.976810 -0.692059 + 33 6 0 -0.930540 2.573332 -1.433488 + 34 1 0 0.996110 1.629196 -1.436115 + 35 1 0 -1.027934 1.830685 2.346737 + 36 1 0 -2.900460 3.003589 1.278790 + 37 1 0 -0.903798 2.762087 -2.502641 + 38 16 0 1.466238 0.874835 1.395337 + 39 6 0 -3.194176 3.684816 -1.353489 + 40 1 0 -4.094045 3.639912 -0.735960 + 41 1 0 -2.956641 4.740858 -1.521105 + 42 1 0 -3.422548 3.242465 -2.326636 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2627323 0.1131700 0.1011962 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3361.1499224527 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3361.1129104914 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3361.1074964318 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 9.00D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999994 0.003508 0.000215 0.000017 Ang= 0.40 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37892748. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.24D-14 for 1752. + Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 1904 291. + Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 1752. + Iteration 1 A^-1*A deviation from orthogonality is 1.17D-14 for 2865 2543. + Error on total polarization charges = 0.06429 + SCF Done: E(RwB97XD) = -8316.25188072 A.U. after 14 cycles + NFock= 14 Conv=0.53D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000014164 -0.000022509 -0.000004397 + 2 6 0.000001440 -0.000006673 -0.000011384 + 3 6 -0.000006552 0.000059502 0.000007820 + 4 6 -0.000018651 -0.000074802 0.000032289 + 5 6 -0.000045034 0.000033550 0.000017777 + 6 6 0.000020645 -0.000034282 0.000053921 + 7 1 0.000005899 0.000007830 0.000002177 + 8 1 0.000001445 0.000004970 0.000003260 + 9 1 0.000014703 -0.000004786 0.000011936 + 10 1 0.000034326 0.000004535 0.000007158 + 11 53 0.000022608 -0.000045839 -0.000077455 + 12 6 -0.000007803 0.000065600 0.000120294 + 13 8 -0.000015570 -0.000007431 -0.000047792 + 14 8 0.000000251 -0.000064538 -0.000091271 + 15 6 -0.000009775 -0.000041334 -0.000039795 + 16 6 -0.000002324 -0.000038496 -0.000043714 + 17 6 -0.000021544 0.000040375 0.000018979 + 18 6 0.000015528 -0.000006352 0.000005077 + 19 6 -0.000001631 0.000013714 -0.000012496 + 20 6 0.000008690 0.000006878 0.000008816 + 21 1 -0.000001947 -0.000004815 0.000002998 + 22 6 0.000002397 0.000003957 -0.000015793 + 23 1 0.000021387 -0.000010397 0.000018595 + 24 6 -0.000000110 -0.000010639 0.000005178 + 25 1 -0.000001719 0.000005273 -0.000006235 + 26 1 -0.000000549 -0.000004035 0.000000739 + 27 1 0.000000837 -0.000001649 -0.000001196 + 28 6 0.000045843 -0.000035628 0.000046240 + 29 6 0.000008459 -0.000006425 -0.000030497 + 30 6 -0.000054231 0.000063602 -0.000003522 + 31 6 0.000013679 -0.000037026 0.000059332 + 32 6 0.000023940 0.000045862 -0.000114356 + 33 6 -0.000033239 0.000000712 0.000021285 + 34 1 -0.000017930 0.000027764 0.000024831 + 35 1 0.000020747 0.000023211 -0.000034752 + 36 1 -0.000013518 -0.000002006 -0.000001345 + 37 1 0.000005002 -0.000014027 -0.000006809 + 38 16 0.000018407 0.000045208 0.000045474 + 39 6 -0.000005656 0.000012238 0.000011106 + 40 1 -0.000002747 0.000010096 0.000007828 + 41 1 -0.000009613 0.000003425 0.000002068 + 42 1 -0.000001927 -0.000004610 0.000007633 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000120294 RMS 0.000030957 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000387261 RMS 0.000060654 + Search for a local minimum. + Step number 86 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + 72 73 74 75 76 + 77 78 79 80 81 + 82 83 84 85 86 + DE= -8.61D-06 DEPred=-1.73D-06 R= 4.97D+00 + TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 1.1892D-01 1.6965D-01 + Trust test= 4.97D+00 RLast= 5.66D-02 DXMaxT set to 1.19D-01 + ITU= 1 0 -1 1 1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 0 0 0 -1 + ITU= -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 + ITU= -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 + ITU= 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 + ITU= 0 -1 1 0 1 0 + Eigenvalues --- 0.00013 0.00354 0.00488 0.00687 0.01172 + Eigenvalues --- 0.01605 0.01630 0.01675 0.01715 0.01752 + Eigenvalues --- 0.01776 0.01849 0.01867 0.02039 0.02153 + Eigenvalues --- 0.02190 0.02231 0.02288 0.02371 0.02416 + Eigenvalues --- 0.02434 0.02523 0.02547 0.02627 0.02699 + Eigenvalues --- 0.02739 0.02804 0.02885 0.02901 0.02908 + Eigenvalues --- 0.02979 0.03105 0.03526 0.04983 0.05679 + Eigenvalues --- 0.05857 0.06859 0.10504 0.10551 0.10706 + Eigenvalues --- 0.11108 0.11177 0.11279 0.11584 0.11640 + Eigenvalues --- 0.11810 0.11907 0.12152 0.12227 0.12248 + Eigenvalues --- 0.12360 0.12463 0.12606 0.12746 0.13466 + Eigenvalues --- 0.14139 0.15672 0.16632 0.16963 0.18395 + Eigenvalues --- 0.18627 0.18819 0.18960 0.19073 0.19354 + Eigenvalues --- 0.19380 0.19481 0.19498 0.20024 0.20634 + Eigenvalues --- 0.20960 0.21605 0.23320 0.24148 0.25720 + Eigenvalues --- 0.27233 0.28380 0.29232 0.30695 0.32434 + Eigenvalues --- 0.32940 0.33507 0.33859 0.34321 0.34789 + Eigenvalues --- 0.35779 0.36043 0.36074 0.36111 0.36140 + Eigenvalues --- 0.36228 0.36254 0.36283 0.36341 0.36444 + Eigenvalues --- 0.36513 0.36610 0.37189 0.39571 0.41871 + Eigenvalues --- 0.42239 0.42291 0.42554 0.43090 0.43566 + Eigenvalues --- 0.46769 0.47498 0.47770 0.47826 0.48016 + Eigenvalues --- 0.48051 0.50611 0.51719 0.51764 0.53201 + Eigenvalues --- 0.55901 0.59566 0.78446 0.83579 2.58453 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 + RFO step: Lambda=-1.74118719D-06. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.55419 0.00000 0.00000 0.00000 0.44581 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00251842 RMS(Int)= 0.00000199 + Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000003 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62788 0.00001 -0.00002 0.00000 -0.00002 2.62785 + R2 2.62679 -0.00001 0.00002 0.00000 0.00002 2.62681 + R3 2.04941 -0.00000 0.00001 0.00000 0.00001 2.04942 + R4 2.62487 0.00000 0.00003 0.00000 0.00003 2.62490 + R5 2.04975 -0.00000 0.00000 0.00000 0.00000 2.04976 + R6 2.63729 -0.00002 0.00001 0.00000 0.00001 2.63731 + R7 2.04868 -0.00001 0.00003 0.00000 0.00003 2.04871 + R8 2.63224 0.00002 0.00005 0.00000 0.00005 2.63229 + R9 2.89755 0.00004 -0.00000 0.00000 -0.00000 2.89755 + R10 2.62479 0.00006 -0.00012 0.00000 -0.00012 2.62467 + R11 4.06197 0.00006 -0.00037 0.00000 -0.00037 4.06160 + R12 2.04627 0.00003 -0.00004 0.00000 -0.00004 2.04623 + R13 4.03057 0.00004 0.00014 0.00000 0.00014 4.03071 + R14 2.37368 0.00004 -0.00006 0.00000 -0.00006 2.37362 + R15 2.34834 -0.00004 0.00010 0.00000 0.00010 2.34844 + R16 2.53342 0.00012 -0.00006 0.00000 -0.00006 2.53336 + R17 2.83338 0.00003 -0.00005 0.00000 -0.00005 2.83333 + R18 3.41210 0.00010 -0.00021 0.00000 -0.00021 3.41189 + R19 2.64427 0.00001 -0.00001 0.00000 -0.00001 2.64426 + R20 2.64159 0.00002 -0.00008 0.00000 -0.00008 2.64151 + R21 2.62527 0.00001 -0.00003 0.00000 -0.00003 2.62524 + R22 2.05009 -0.00000 0.00003 0.00000 0.00003 2.05012 + R23 2.62936 -0.00000 0.00003 0.00000 0.00003 2.62939 + R24 2.04938 -0.00000 0.00001 0.00000 0.00001 2.04939 + R25 2.63193 0.00000 0.00003 0.00000 0.00003 2.63196 + R26 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 + R27 2.62779 -0.00001 -0.00000 0.00000 -0.00000 2.62778 + R28 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 + R29 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 + R30 2.63360 -0.00004 0.00002 0.00000 0.00002 2.63362 + R31 2.62437 0.00004 0.00001 0.00000 0.00001 2.62438 + R32 2.04954 -0.00003 -0.00001 0.00000 -0.00001 2.04954 + R33 2.63404 0.00001 0.00004 0.00000 0.00004 2.63408 + R34 3.36554 0.00005 -0.00002 0.00000 -0.00002 3.36552 + R35 2.62596 -0.00002 0.00001 0.00000 0.00001 2.62597 + R36 2.05020 -0.00004 0.00008 0.00000 0.00008 2.05028 + R37 2.63553 0.00004 -0.00007 0.00000 -0.00007 2.63546 + R38 2.05181 0.00001 -0.00001 0.00000 -0.00001 2.05180 + R39 2.63894 -0.00002 -0.00004 0.00000 -0.00004 2.63889 + R40 2.84335 0.00002 -0.00001 0.00000 -0.00001 2.84334 + R41 2.05227 -0.00001 0.00001 0.00000 0.00001 2.05228 + R42 2.06415 0.00000 0.00001 0.00000 0.00001 2.06416 + R43 2.06987 0.00001 0.00002 0.00000 0.00002 2.06989 + R44 2.06564 -0.00001 -0.00003 0.00000 -0.00003 2.06561 + A1 2.09114 0.00000 -0.00003 0.00000 -0.00003 2.09110 + A2 2.10438 0.00000 -0.00004 0.00000 -0.00004 2.10434 + A3 2.08766 -0.00001 0.00007 0.00000 0.00007 2.08774 + A4 2.09356 0.00002 -0.00003 0.00000 -0.00003 2.09353 + A5 2.09603 -0.00001 0.00001 0.00000 0.00001 2.09604 + A6 2.09354 -0.00001 0.00002 0.00000 0.00002 2.09356 + A7 2.11996 -0.00001 0.00004 0.00000 0.00004 2.12000 + A8 2.10780 -0.00000 -0.00004 0.00000 -0.00004 2.10776 + A9 2.05540 0.00001 0.00001 0.00000 0.00001 2.05540 + A10 2.04596 0.00001 -0.00002 0.00000 -0.00002 2.04595 + A11 2.08724 0.00002 -0.00005 0.00000 -0.00005 2.08719 + A12 2.14904 -0.00003 0.00004 0.00000 0.00004 2.14908 + A13 2.13483 -0.00000 -0.00004 0.00000 -0.00004 2.13479 + A14 2.11149 0.00001 0.00004 0.00000 0.00004 2.11153 + A15 2.03684 -0.00001 -0.00000 0.00000 -0.00000 2.03684 + A16 2.08006 -0.00002 0.00009 0.00000 0.00009 2.08016 + A17 2.09706 0.00001 0.00008 0.00000 0.00008 2.09714 + A18 2.10601 0.00001 -0.00018 0.00000 -0.00018 2.10584 + A19 2.05114 0.00009 0.00036 0.00000 0.00036 2.05150 + A20 2.00524 -0.00001 -0.00007 0.00000 -0.00007 2.00517 + A21 2.04345 0.00009 -0.00009 0.00000 -0.00009 2.04335 + A22 2.23416 -0.00009 0.00017 0.00000 0.00017 2.23433 + A23 2.20515 0.00039 0.00020 0.00000 0.00020 2.20535 + A24 2.01697 -0.00007 -0.00021 0.00000 -0.00021 2.01676 + A25 2.30653 0.00029 -0.00007 0.00000 -0.00007 2.30646 + A26 1.95963 -0.00022 0.00029 0.00000 0.00029 1.95992 + A27 2.11444 0.00001 -0.00018 0.00000 -0.00018 2.11426 + A28 2.09954 0.00001 0.00005 0.00000 0.00005 2.09959 + A29 2.06893 -0.00002 0.00013 0.00000 0.00013 2.06906 + A30 2.10647 0.00001 -0.00008 0.00000 -0.00008 2.10639 + A31 2.08765 -0.00001 0.00002 0.00000 0.00002 2.08767 + A32 2.08902 -0.00000 0.00005 0.00000 0.00005 2.08908 + A33 2.10760 0.00001 -0.00006 0.00000 -0.00006 2.10754 + A34 2.08014 0.00001 -0.00011 0.00000 -0.00011 2.08003 + A35 2.09542 -0.00002 0.00017 0.00000 0.00017 2.09559 + A36 2.09948 -0.00000 -0.00000 0.00000 -0.00000 2.09947 + A37 2.08800 0.00000 0.00004 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3.618992 + 36 H 4.752930 5.168895 4.267555 3.724366 5.511800 + 37 H 6.073672 7.657053 7.547237 6.217999 6.453910 + 38 S 3.443060 4.483529 5.941477 6.312630 3.054740 + 39 C 6.378113 7.435072 6.510401 5.010070 7.095286 + 40 H 6.407512 7.234509 5.980251 4.445823 7.234406 + 41 H 7.253334 8.224810 7.359234 6.016074 7.905990 + 42 H 6.699065 7.971868 7.036658 5.239389 7.418873 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387373 0.000000 + 13 O 2.826240 1.256068 0.000000 + 14 O 4.576777 1.242739 2.246090 0.000000 + 15 C 2.132958 5.356770 4.888106 6.467850 0.000000 + 16 C 3.120411 5.964839 5.736585 6.980645 1.340597 + 17 C 4.471318 7.430779 7.137497 8.434295 2.403982 + 18 C 5.500986 8.179454 7.970362 9.065911 3.549487 + 19 C 5.045099 8.259404 7.839285 9.349850 2.955689 + 20 C 6.752209 9.536371 9.272119 10.430693 4.708036 + 21 H 5.514024 7.828185 7.736026 8.604628 3.821209 + 22 C 6.389971 9.608310 9.163587 10.681628 4.281977 + 23 H 4.668544 7.971587 7.490191 9.125459 2.773702 + 24 C 7.139439 10.187544 9.814418 11.175911 5.010055 + 25 H 7.588231 10.192807 9.981484 11.009396 5.617789 + 26 H 7.007217 10.312971 9.802530 11.430954 4.973561 + 27 H 8.195946 11.259892 10.867031 12.243619 6.065850 + 28 C 3.594720 4.618420 4.736628 5.192345 3.468769 + 29 C 3.627581 4.682140 5.002088 5.317036 3.452044 + 30 C 4.367708 4.470858 5.125095 4.872562 4.640874 + 31 C 4.968739 4.185015 4.994880 4.243059 5.581540 + 32 C 4.950682 4.103022 4.720900 4.070337 5.607189 + 33 C 4.291503 4.320633 4.576115 4.585761 4.648426 + 34 H 3.535988 5.191804 5.057436 5.880204 2.961756 + 35 H 4.835027 4.941419 5.679613 5.356349 5.067410 + 36 H 5.778076 4.488652 5.482207 4.318561 6.537012 + 37 H 4.713264 4.719187 4.789646 4.910984 5.067898 + 38 S 3.837092 5.801622 5.959582 6.641251 2.881949 + 39 C 6.089321 4.543918 5.229068 4.104624 6.954112 + 40 H 6.520629 4.502663 5.390036 3.853222 7.563765 + 41 H 6.948814 5.628923 6.266665 5.189196 7.588938 + 42 H 5.977709 4.297668 4.812978 3.806811 6.994549 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499333 0.000000 + 18 C 2.525022 1.399283 0.000000 + 19 C 2.513273 1.397826 2.404456 0.000000 + 20 C 3.801634 2.423237 1.389219 2.776589 0.000000 + 21 H 2.732218 2.152970 1.084875 3.389839 2.144785 + 22 C 3.796247 2.424668 2.778281 1.391413 2.404364 + 23 H 2.705836 2.146648 3.386727 1.084489 3.861040 + 24 C 4.304662 2.805888 2.412800 2.411818 1.392773 + 25 H 4.667452 3.402240 2.144194 3.861495 1.084926 + 26 H 4.658602 3.403294 3.863142 2.146379 3.390347 + 27 H 5.389319 3.890592 3.395891 3.396111 2.153272 + 28 C 3.160915 4.177676 4.257135 5.471466 5.566482 + 29 C 2.852190 3.995708 4.211262 5.270616 5.574378 + 30 C 4.100868 5.275745 5.473735 6.509975 6.807438 + 31 C 5.218973 6.405518 6.514184 7.676351 7.832050 + 32 C 5.414178 6.543245 6.570443 7.835896 7.853102 + 33 C 4.517020 5.540423 5.541416 6.820320 6.793220 + 34 H 2.736290 3.534505 3.588716 4.782862 4.836851 + 35 H 4.432985 5.570781 5.836961 6.714145 7.133902 + 36 H 6.171819 7.373259 7.489543 8.622312 8.795918 + 37 H 5.087653 5.990105 5.923923 7.222107 7.081910 + 38 S 1.805495 2.749868 3.185523 3.902470 4.503995 + 39 C 6.864236 7.976934 7.950913 9.264891 9.190177 + 40 H 7.476538 8.670674 8.718799 9.940374 9.994287 + 41 H 7.377124 8.351405 8.143456 9.687563 9.299000 + 42 H 7.095398 8.221950 8.264179 9.451684 9.492669 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863137 0.000000 + 23 H 4.285367 2.150407 0.000000 + 24 C 3.393166 1.390563 3.394273 0.000000 + 25 H 2.463133 3.389631 4.945947 2.152042 0.000000 + 26 H 4.947999 1.084923 2.471599 2.150671 4.290119 + 27 H 4.287998 2.152169 4.291780 1.084705 2.482187 + 28 C 3.564736 6.544981 5.807227 6.589960 5.958588 + 29 C 3.581843 6.414036 5.537242 6.546916 6.039814 + 30 C 4.790785 7.666588 6.706932 7.800543 7.210788 + 31 C 5.731486 8.823926 7.883143 8.897607 8.146768 + 32 C 5.749778 8.941288 8.092271 8.953857 8.114956 + 33 C 4.767367 7.874399 7.132148 7.867373 7.077560 + 34 H 3.013582 5.782109 5.184952 5.809162 5.264647 + 35 H 5.238500 7.868127 6.851124 8.056799 7.568160 + 36 H 6.701040 9.779809 8.792592 9.862435 9.089876 + 37 H 5.173642 8.202478 7.561147 8.145241 7.311022 + 38 S 2.902790 5.037198 4.172224 5.288498 5.138797 + 39 C 7.093968 10.350748 9.517193 10.322130 9.379427 + 40 H 7.876707 11.078542 10.128073 11.107763 10.215215 + 41 H 7.205434 10.679918 10.046456 10.510291 9.361574 + 42 H 7.470098 10.546069 9.656760 10.568914 9.719069 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482300 0.000000 + 28 C 7.527123 7.595042 0.000000 + 29 C 7.376632 7.581129 1.393652 0.000000 + 30 C 8.610279 8.821691 2.405641 1.393896 0.000000 + 31 C 9.788368 9.905568 2.773725 2.412183 1.389603 + 32 C 9.922630 9.941090 2.429638 2.813317 2.426490 + 33 C 8.854718 8.841468 1.388760 2.408896 2.769217 + 34 H 6.756517 6.795641 1.084569 2.154107 3.392370 + 35 H 8.766898 9.067414 3.392735 2.154839 1.084960 + 36 H 10.732393 10.865570 3.859391 3.389939 2.139583 + 37 H 9.168148 9.074042 2.138514 3.387262 3.855149 + 38 S 5.953331 6.330204 2.798899 1.780956 2.720576 + 39 C 11.333525 11.284835 3.807516 4.317925 3.809914 + 40 H 12.046236 12.092396 4.571767 4.826316 4.035618 + 41 H 11.699530 11.419997 4.242087 4.814682 4.356806 + 42 H 11.496011 11.531046 4.082798 4.819553 4.519032 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394626 0.000000 + 33 C 2.390817 1.396443 0.000000 + 34 H 3.858239 3.406694 2.145517 0.000000 + 35 H 2.144331 3.402684 3.853821 4.295231 0.000000 + 36 H 1.085765 2.149418 3.379625 4.943918 2.453954 + 37 H 3.378750 2.149891 1.086019 2.455717 4.939681 + 38 S 4.027235 4.592399 4.078224 2.967765 2.835607 + 39 C 2.528028 1.504629 2.522997 4.667976 4.671370 + 40 H 2.657407 2.156058 3.409998 5.516867 4.709946 + 41 H 3.125276 2.152637 2.970204 5.033290 5.208594 + 42 H 3.348132 2.155238 2.728889 4.785791 5.438672 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.282956 0.000000 + 38 S 4.859294 4.936960 0.000000 + 39 C 2.734805 2.723467 6.096813 0.000000 + 40 H 2.428135 3.749938 6.565464 1.092307 0.000000 + 41 H 3.292450 3.018816 6.558631 1.095337 1.766976 + 42 H 3.652607 2.567317 6.584420 1.093075 1.771740 + 41 42 + 41 H 0.000000 + 42 H 1.763907 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.920734 -1.036704 3.059703 + 2 6 0 -3.230885 -0.623295 2.844379 + 3 6 0 -3.726508 -0.535630 1.549739 + 4 6 0 -2.935226 -0.849814 0.443906 + 5 6 0 -1.616063 -1.223515 0.689796 + 6 6 0 -1.104513 -1.339009 1.975901 + 7 1 0 -1.528062 -1.122991 4.066935 + 8 1 0 -3.869620 -0.379458 3.686460 + 9 1 0 -4.749117 -0.225302 1.367237 + 10 1 0 -0.080304 -1.651475 2.136702 + 11 53 0 -0.264013 -1.639528 -0.928353 + 12 6 0 -3.553370 -0.831148 -0.959164 + 13 8 0 -2.945368 -1.522138 -1.813899 + 14 8 0 -4.594481 -0.169494 -1.109840 + 15 6 0 1.787095 -1.120506 -0.658015 + 16 6 0 2.267192 -0.184812 0.173359 + 17 6 0 3.748545 0.037876 0.110095 + 18 6 0 4.281660 1.324372 -0.026686 + 19 6 0 4.627505 -1.048044 0.156181 + 20 6 0 5.653213 1.515371 -0.137548 + 21 1 0 3.615733 2.180311 -0.056080 + 22 6 0 6.001623 -0.856105 0.051334 + 23 1 0 4.226513 -2.047852 0.281504 + 24 6 0 6.519665 0.425618 -0.098612 + 25 1 0 6.047274 2.519314 -0.255349 + 26 1 0 6.667883 -1.711297 0.093775 + 27 1 0 7.590805 0.576939 -0.178264 + 28 6 0 0.146353 1.930499 -0.836041 + 29 6 0 0.120910 1.659298 0.530732 + 30 6 0 -0.981906 2.056854 1.284848 + 31 6 0 -2.043865 2.713605 0.674996 + 32 6 0 -2.042964 2.974595 -0.694990 + 33 6 0 -0.930926 2.569327 -1.436059 + 34 1 0 0.995611 1.625030 -1.437490 + 35 1 0 -1.026774 1.835285 2.345995 + 36 1 0 -2.899425 3.005990 1.276173 + 37 1 0 -0.904795 2.755502 -2.505682 + 38 16 0 1.466615 0.876148 1.395346 + 39 6 0 -3.194438 3.681020 -1.357543 + 40 1 0 -4.095344 3.633486 -0.741714 + 41 1 0 -2.958809 4.737776 -1.523403 + 42 1 0 -3.420097 3.239309 -2.331598 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2628358 0.1131720 0.1011974 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3361.2818105439 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3361.2447852725 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3361.2393717848 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 9.00D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 0.000838 0.000051 0.000004 Ang= 0.10 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37850112. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1751. + Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1797 1751. + Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1751. + Iteration 1 A^-1*A deviation from orthogonality is 1.71D-14 for 2592 2540. + Error on total polarization charges = 0.06429 + SCF Done: E(RwB97XD) = -8316.25188099 A.U. after 12 cycles + NFock= 12 Conv=0.68D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000019751 -0.000049724 -0.000017688 + 2 6 -0.000001979 -0.000003182 -0.000023681 + 3 6 -0.000006773 0.000099091 0.000025913 + 4 6 -0.000030167 -0.000122390 0.000038900 + 5 6 -0.000108461 0.000038479 0.000009822 + 6 6 0.000047550 -0.000056073 0.000098998 + 7 1 0.000010692 0.000008415 -0.000003909 + 8 1 0.000000132 0.000004092 0.000001592 + 9 1 0.000026441 -0.000006071 0.000010963 + 10 1 0.000048541 0.000001982 0.000024835 + 11 53 0.000038620 -0.000039728 -0.000125903 + 12 6 -0.000023497 0.000106692 0.000182880 + 13 8 -0.000031916 0.000000413 -0.000070047 + 14 8 0.000037354 -0.000110538 -0.000144558 + 15 6 -0.000007020 -0.000055151 -0.000053174 + 16 6 -0.000025031 -0.000059703 -0.000072255 + 17 6 -0.000030553 0.000063425 0.000028621 + 18 6 0.000021049 -0.000012428 0.000010065 + 19 6 -0.000005562 0.000019849 -0.000022349 + 20 6 0.000014699 0.000011281 0.000014598 + 21 1 -0.000004040 -0.000011608 0.000005976 + 22 6 0.000002742 0.000010714 -0.000029437 + 23 1 0.000037558 -0.000016396 0.000027547 + 24 6 -0.000001481 -0.000022913 0.000013961 + 25 1 -0.000003573 0.000006270 -0.000006575 + 26 1 -0.000001661 -0.000005441 0.000000404 + 27 1 0.000001092 -0.000003402 -0.000000180 + 28 6 0.000065693 -0.000015192 0.000090331 + 29 6 -0.000009980 -0.000043824 -0.000076323 + 30 6 -0.000083531 0.000078356 -0.000006916 + 31 6 0.000022795 -0.000064888 0.000104382 + 32 6 0.000023169 0.000077330 -0.000150233 + 33 6 -0.000038605 0.000001867 0.000032974 + 34 1 -0.000017126 0.000017914 0.000025341 + 35 1 0.000042139 0.000053698 -0.000055877 + 36 1 -0.000020415 -0.000002725 -0.000000792 + 37 1 0.000008517 -0.000018505 -0.000004758 + 38 16 0.000049404 0.000088835 0.000078879 + 39 6 -0.000007496 0.000011862 0.000010139 + 40 1 0.000002861 0.000010869 0.000016169 + 41 1 -0.000014254 0.000002290 0.000001300 + 42 1 -0.000008178 0.000006157 0.000010064 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000182880 RMS 0.000049229 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000613058 RMS 0.000094007 + Search for a local minimum. + Step number 87 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + 72 73 74 75 76 + 77 78 79 80 81 + 82 83 84 85 86 + 87 + DE= -2.71D-07 DEPred=-1.26D-06 R= 2.15D-01 + Trust test= 2.15D-01 RLast= 1.35D-02 DXMaxT set to 1.19D-01 + ITU= 0 1 0 -1 1 1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 0 0 0 + ITU= -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 + ITU= -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 + ITU= -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 -1 + ITU= 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00012 0.00368 0.00475 0.00678 0.01167 + Eigenvalues --- 0.01580 0.01613 0.01687 0.01727 0.01755 + Eigenvalues --- 0.01786 0.01837 0.01863 0.02041 0.02150 + Eigenvalues --- 0.02190 0.02241 0.02287 0.02375 0.02421 + Eigenvalues --- 0.02439 0.02522 0.02547 0.02648 0.02700 + Eigenvalues --- 0.02743 0.02806 0.02887 0.02896 0.02908 + Eigenvalues --- 0.02975 0.03065 0.03504 0.04939 0.05691 + Eigenvalues --- 0.05864 0.06884 0.10544 0.10567 0.10706 + Eigenvalues --- 0.11113 0.11180 0.11287 0.11582 0.11641 + Eigenvalues --- 0.11832 0.11930 0.12154 0.12229 0.12253 + Eigenvalues --- 0.12326 0.12463 0.12592 0.12717 0.13455 + Eigenvalues --- 0.14146 0.15621 0.16585 0.16915 0.18350 + Eigenvalues --- 0.18608 0.18799 0.18983 0.19023 0.19324 + Eigenvalues --- 0.19366 0.19460 0.19495 0.20020 0.20667 + Eigenvalues --- 0.21023 0.21626 0.23256 0.24147 0.25831 + Eigenvalues --- 0.27182 0.28349 0.29146 0.30776 0.32453 + Eigenvalues --- 0.32987 0.33494 0.33867 0.34333 0.34797 + Eigenvalues --- 0.35783 0.36043 0.36076 0.36112 0.36139 + Eigenvalues --- 0.36180 0.36254 0.36279 0.36331 0.36431 + Eigenvalues --- 0.36521 0.36630 0.37255 0.39545 0.41798 + Eigenvalues --- 0.42157 0.42279 0.42541 0.42919 0.43667 + Eigenvalues --- 0.46556 0.47509 0.47782 0.47822 0.47978 + Eigenvalues --- 0.48052 0.50531 0.51674 0.51785 0.52977 + Eigenvalues --- 0.55700 0.59668 0.78752 0.83590 2.57753 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 + RFO step: Lambda=-4.32936547D-06. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + DIIS inversion failure, remove point 3. + RFO-DIIS uses 2 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.70807 0.29193 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00073558 RMS(Int)= 0.00000017 + Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62785 0.00002 0.00001 0.00000 0.00001 2.62786 + R2 2.62681 -0.00001 -0.00001 0.00000 -0.00001 2.62680 + R3 2.04942 -0.00001 -0.00000 0.00000 -0.00000 2.04942 + R4 2.62490 -0.00000 -0.00001 0.00000 -0.00001 2.62489 + R5 2.04976 -0.00000 -0.00000 0.00000 -0.00000 2.04975 + R6 2.63731 -0.00003 -0.00000 0.00000 -0.00000 2.63730 + R7 2.04871 -0.00003 -0.00001 0.00000 -0.00001 2.04870 + R8 2.63229 0.00001 -0.00002 0.00000 -0.00002 2.63228 + R9 2.89755 0.00004 0.00000 0.00000 0.00000 2.89755 + R10 2.62467 0.00012 0.00003 0.00000 0.00003 2.62471 + R11 4.06160 0.00011 0.00011 0.00000 0.00011 4.06171 + R12 2.04623 0.00004 0.00001 0.00000 0.00001 2.04624 + R13 4.03071 0.00006 -0.00004 0.00000 -0.00004 4.03067 + R14 2.37362 0.00005 0.00002 0.00000 0.00002 2.37364 + R15 2.34844 -0.00011 -0.00003 0.00000 -0.00003 2.34841 + R16 2.53336 0.00017 0.00002 0.00000 0.00002 2.53338 + R17 2.83333 0.00004 0.00002 0.00000 0.00002 2.83334 + R18 3.41189 0.00013 0.00006 0.00000 0.00006 3.41195 + R19 2.64426 0.00000 0.00000 0.00000 0.00000 2.64426 + R20 2.64151 0.00003 0.00002 0.00000 0.00002 2.64153 + R21 2.62524 0.00001 0.00001 0.00000 0.00001 2.62525 + R22 2.05012 -0.00000 -0.00001 0.00000 -0.00001 2.05011 + R23 2.62939 -0.00000 -0.00001 0.00000 -0.00001 2.62938 + R24 2.04939 -0.00001 -0.00000 0.00000 -0.00000 2.04938 + R25 2.63196 0.00001 -0.00001 0.00000 -0.00001 2.63195 + R26 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 + R27 2.62778 -0.00001 0.00000 0.00000 0.00000 2.62778 + R28 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 + R29 2.04979 0.00000 -0.00000 0.00000 -0.00000 2.04979 + R30 2.63362 -0.00007 -0.00001 0.00000 -0.00001 2.63362 + R31 2.62438 0.00006 -0.00000 0.00000 -0.00000 2.62437 + R32 2.04954 -0.00003 0.00000 0.00000 0.00000 2.04954 + R33 2.63408 0.00000 -0.00001 0.00000 -0.00001 2.63407 + R34 3.36552 0.00007 0.00001 0.00000 0.00001 3.36552 + R35 2.62597 -0.00003 -0.00000 0.00000 -0.00000 2.62597 + R36 2.05028 -0.00007 -0.00002 0.00000 -0.00002 2.05025 + R37 2.63546 0.00007 0.00002 0.00000 0.00002 2.63548 + R38 2.05180 0.00002 0.00000 0.00000 0.00000 2.05180 + R39 2.63889 -0.00001 0.00001 0.00000 0.00001 2.63891 + R40 2.84334 0.00003 0.00000 0.00000 0.00000 2.84334 + R41 2.05228 -0.00001 -0.00000 0.00000 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2.03684 + A16 2.08016 -0.00004 -0.00003 0.00000 -0.00003 2.08013 + A17 2.09714 0.00000 -0.00002 0.00000 -0.00002 2.09712 + A18 2.10584 0.00003 0.00005 0.00000 0.00005 2.10589 + A19 2.05150 0.00019 -0.00011 0.00000 -0.00011 2.05139 + A20 2.00517 0.00000 0.00002 0.00000 0.00002 2.00519 + A21 2.04335 0.00013 0.00003 0.00000 0.00003 2.04338 + A22 2.23433 -0.00014 -0.00005 0.00000 -0.00005 2.23428 + A23 2.20535 0.00061 -0.00006 0.00000 -0.00006 2.20529 + A24 2.01676 -0.00012 0.00006 0.00000 0.00006 2.01682 + A25 2.30646 0.00048 0.00002 0.00000 0.00002 2.30648 + A26 1.95992 -0.00036 -0.00008 0.00000 -0.00008 1.95983 + A27 2.11426 0.00001 0.00005 0.00000 0.00005 2.11431 + A28 2.09959 0.00002 -0.00001 0.00000 -0.00001 2.09957 + A29 2.06906 -0.00003 -0.00004 0.00000 -0.00004 2.06902 + A30 2.10639 0.00002 0.00002 0.00000 0.00002 2.10641 + A31 2.08767 -0.00002 -0.00001 0.00000 -0.00001 2.08767 + A32 2.08908 0.00000 -0.00002 0.00000 -0.00002 2.08906 + A33 2.10754 0.00001 0.00002 0.00000 0.00002 2.10756 + A34 2.08003 0.00003 0.00003 0.00000 0.00003 2.08006 + A35 2.09559 -0.00004 -0.00005 0.00000 -0.00005 2.09554 + A36 2.09947 -0.00001 0.00000 0.00000 0.00000 2.09947 + A37 2.08804 0.00000 -0.00001 0.00000 -0.00001 2.08803 + A38 2.09567 0.00001 0.00001 0.00000 0.00001 2.09569 + A39 2.09808 0.00000 0.00001 0.00000 0.00001 2.09808 + A40 2.08839 -0.00001 -0.00001 0.00000 -0.00001 2.08838 + A41 2.09670 0.00000 0.00001 0.00000 0.00001 2.09670 + A42 2.08570 0.00000 -0.00001 0.00000 -0.00001 2.08568 + A43 2.09800 0.00000 0.00001 0.00000 0.00001 2.09801 + A44 2.09947 -0.00000 0.00000 0.00000 0.00000 2.09947 + A45 2.09332 0.00002 -0.00000 0.00000 -0.00000 2.09332 + A46 2.09826 -0.00000 -0.00002 0.00000 -0.00002 2.09824 + A47 2.09137 -0.00002 0.00002 0.00000 0.00002 2.09138 + A48 2.08234 -0.00005 -0.00001 0.00000 -0.00001 2.08232 + A49 2.15064 0.00004 -0.00001 0.00000 -0.00001 2.15063 + A50 2.04945 0.00001 0.00001 0.00000 0.00001 2.04946 + A51 2.09670 0.00008 0.00003 0.00000 0.00003 2.09673 + A52 2.09857 -0.00008 -0.00006 0.00000 -0.00006 2.09851 + A53 2.08765 0.00001 0.00003 0.00000 0.00003 2.08768 + A54 2.11655 -0.00003 -0.00002 0.00000 -0.00002 2.11653 + A55 2.07883 0.00002 0.00002 0.00000 0.00002 2.07885 + A56 2.08751 0.00001 0.00000 0.00000 0.00000 2.08751 + A57 2.05727 -0.00004 -0.00001 0.00000 -0.00001 2.05726 + A58 2.11757 -0.00006 -0.00001 0.00000 -0.00001 2.11756 + A59 2.10831 0.00011 0.00002 0.00000 0.00002 2.10832 + A60 2.11992 0.00002 0.00001 0.00000 0.00001 2.11993 + A61 2.07799 -0.00002 -0.00001 0.00000 -0.00001 2.07797 + A62 2.08527 0.00000 0.00000 0.00000 0.00000 2.08528 + A63 1.83886 0.00046 0.00002 0.00000 0.00002 1.83888 + A64 1.94174 -0.00001 -0.00002 0.00000 -0.00002 1.94172 + A65 1.93372 0.00001 0.00000 0.00000 0.00000 1.93373 + A66 1.93977 0.00003 0.00004 0.00000 0.00004 1.93981 + A67 1.88050 -0.00002 0.00001 0.00000 0.00001 1.88051 + A68 1.89077 0.00000 0.00000 0.00000 0.00000 1.89078 + A69 1.87480 -0.00001 -0.00003 0.00000 -0.00003 1.87477 + D1 0.01909 0.00002 0.00005 0.00000 0.00005 0.01914 + D2 -3.13400 0.00001 0.00008 0.00000 0.00008 -3.13392 + D3 -3.12554 0.00000 -0.00003 0.00000 -0.00003 -3.12556 + D4 0.00456 -0.00000 -0.00000 0.00000 -0.00000 0.00455 + D5 -0.00138 -0.00002 -0.00015 0.00000 -0.00015 -0.00153 + D6 3.13042 -0.00001 -0.00015 0.00000 -0.00015 3.13027 + D7 -3.13996 -0.00000 -0.00007 0.00000 -0.00007 -3.14004 + D8 -0.00816 0.00000 -0.00007 0.00000 -0.00007 -0.00824 + D9 -0.00440 0.00001 0.00013 0.00000 0.00013 -0.00427 + D10 3.12984 -0.00002 0.00001 0.00000 0.00001 3.12985 + D11 -3.13451 0.00002 0.00010 0.00000 0.00010 -3.13440 + D12 -0.00028 -0.00001 -0.00001 0.00000 -0.00001 -0.00029 + D13 -0.02714 -0.00004 -0.00020 0.00000 -0.00020 -0.02734 + D14 3.06857 -0.00005 -0.00005 0.00000 -0.00005 3.06851 + D15 3.12160 -0.00001 -0.00009 0.00000 -0.00009 3.12151 + D16 -0.06588 -0.00003 0.00006 0.00000 0.00006 -0.06582 + D17 0.04573 0.00003 0.00010 0.00000 0.00010 0.04583 + D18 -3.08897 -0.00002 0.00007 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0.00001 0.00000 0.00001 -0.01429 + D90 -0.33833 0.00000 0.00139 0.00000 0.00139 -0.33694 + D91 1.75320 -0.00002 0.00138 0.00000 0.00138 1.75458 + D92 -2.44693 -0.00001 0.00137 0.00000 0.00137 -2.44556 + D93 2.81312 0.00003 0.00141 0.00000 0.00141 2.81453 + D94 -1.37854 0.00000 0.00141 0.00000 0.00141 -1.37713 + D95 0.70452 0.00001 0.00140 0.00000 0.00140 0.70591 + Item Value Threshold Converged? + Maximum Force 0.000613 0.000450 NO + RMS Force 0.000094 0.000300 YES + Maximum Displacement 0.002821 0.001800 NO + RMS Displacement 0.000736 0.001200 YES + Predicted change in Energy=-4.340869D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.459935 -2.868543 2.220254 + 2 6 0 -2.809105 -2.540915 2.298856 + 3 6 0 -3.429585 -1.897506 1.235636 + 4 6 0 -2.727289 -1.561519 0.077364 + 5 6 0 -1.368905 -1.868080 0.044263 + 6 6 0 -0.731514 -2.529943 1.085805 + 7 1 0 -0.968962 -3.384139 3.038336 + 8 1 0 -3.380160 -2.796601 3.184892 + 9 1 0 -4.483184 -1.645654 1.278396 + 10 1 0 0.321810 -2.773010 1.023064 + 11 53 0 -0.151238 -1.317986 -1.639317 + 12 6 0 -3.475134 -0.939285 -1.107797 + 13 8 0 -2.905975 -1.070581 -2.219799 + 14 8 0 -4.567594 -0.398380 -0.866306 + 15 6 0 1.877248 -0.781686 -1.255850 + 16 6 0 2.370415 -0.312229 -0.101025 + 17 6 0 3.821169 0.065712 -0.123368 + 18 6 0 4.252625 1.308475 0.353479 + 19 6 0 4.770598 -0.812549 -0.653645 + 20 6 0 5.591946 1.670056 0.279871 + 21 1 0 3.531666 2.000208 0.776169 + 22 6 0 6.112953 -0.452739 -0.721731 + 23 1 0 4.450406 -1.786145 -1.008189 + 24 6 0 6.528503 0.790576 -0.257885 + 25 1 0 5.905749 2.642881 0.643469 + 26 1 0 6.835432 -1.150037 -1.132653 + 27 1 0 7.574982 1.071518 -0.308266 + 28 6 0 0.028152 1.795961 0.148255 + 29 6 0 0.149620 0.903926 1.212106 + 30 6 0 -0.901198 0.776388 2.118993 + 31 6 0 -2.057143 1.530596 1.957884 + 32 6 0 -2.202629 2.412690 0.887486 + 33 6 0 -1.140891 2.528247 -0.012198 + 34 1 0 0.835386 1.904684 -0.567877 + 35 1 0 -0.830998 0.071719 2.940958 + 36 1 0 -2.869774 1.409949 2.667787 + 37 1 0 -1.228035 3.204241 -0.857700 + 38 16 0 1.619964 -0.052527 1.520488 + 39 6 0 -3.455742 3.226159 0.708910 + 40 1 0 -4.289104 2.798012 1.270452 + 41 1 0 -3.307021 4.252134 1.062484 + 42 1 0 -3.743152 3.281478 -0.344255 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390603 0.000000 + 3 C 2.406638 1.389031 0.000000 + 4 C 2.811845 2.429184 1.395600 0.000000 + 5 C 2.396696 2.758636 2.380470 1.392941 0.000000 + 6 C 1.390044 2.405826 2.775250 2.436784 1.388934 + 7 H 1.084505 2.154991 3.393298 3.896282 3.379772 + 8 H 2.150107 1.084684 2.147187 3.407109 3.843286 + 9 H 3.394494 2.155312 1.084126 2.129019 3.357275 + 10 H 2.148723 3.388827 3.858065 3.414538 2.153014 + 11 I 4.360414 4.906019 4.398722 3.105213 2.149362 + 12 C 4.342694 3.822839 2.532181 1.533315 2.574122 + 13 O 5.003776 4.752842 3.591379 2.355824 2.850363 + 14 O 5.028528 4.207254 2.821454 2.372789 3.636037 + 15 C 5.251197 6.139440 5.967834 4.856683 3.661701 + 16 C 5.157002 6.128124 6.159527 5.251585 4.052690 + 17 C 6.480160 7.524772 7.633777 6.750591 5.541165 + 18 C 7.318857 8.274679 8.370954 7.551973 6.464341 + 19 C 7.162817 8.316033 8.484664 7.570577 6.268549 + 20 C 8.607729 9.611776 9.748283 8.927137 7.812001 + 21 H 7.120829 7.946430 7.991390 7.235244 6.286091 + 22 C 8.475850 9.648189 9.847775 8.945269 7.652982 + 23 H 6.821038 8.012910 8.193986 7.262795 5.914283 + 24 C 9.129375 10.238490 10.422088 9.555859 8.338393 + 25 H 9.333561 10.274275 10.397800 9.619086 8.580699 + 26 H 9.110893 10.330871 10.561160 9.647752 8.319367 + 27 H 10.175816 11.299381 11.502141 10.640413 9.421179 + 28 C 5.316501 5.611025 5.174944 4.343979 3.922725 + 29 C 4.223572 4.669263 4.545249 3.955081 3.369539 + 30 C 3.688898 3.831052 3.784544 3.601204 3.393592 + 31 C 4.447237 4.154384 3.762596 3.680574 3.960633 + 32 C 5.497207 5.186326 4.494933 4.089732 4.441971 + 33 C 5.849015 5.815524 5.136390 4.387582 4.402598 + 34 H 5.985472 6.423692 5.991602 5.012340 4.412183 + 35 H 3.091943 3.339320 3.679487 3.803098 3.527464 + 36 H 4.526967 3.968516 3.647425 3.944644 4.458807 + 37 H 6.812216 6.743178 5.937736 5.082773 5.153816 + 38 S 4.231477 5.139512 5.383590 4.822684 3.795894 + 39 C 6.588839 6.017077 5.150735 4.883785 5.545080 + 40 H 6.404387 5.634905 4.773665 4.782075 5.639461 + 41 H 7.446892 6.922575 6.153298 5.924957 6.500006 + 42 H 7.043617 6.462100 5.423676 4.966323 5.683831 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144390 0.000000 + 8 H 3.390073 2.486072 0.000000 + 9 H 3.859286 4.297613 2.485170 0.000000 + 10 H 1.082825 2.469998 4.287031 4.942075 0.000000 + 11 I 3.038396 5.178619 5.990428 5.233180 3.070691 + 12 C 3.856104 5.426659 4.678229 2.684966 4.724395 + 13 O 4.217231 6.062388 5.693389 3.880163 4.881908 + 14 O 4.803104 6.091891 4.855272 2.482452 5.754551 + 15 C 3.917319 5.771803 7.170802 6.901011 3.402677 + 16 C 3.993593 5.517577 7.073787 7.117068 3.393494 + 17 C 5.378330 6.696506 8.425945 8.593951 4.649533 + 18 C 6.333355 7.516252 9.117452 9.268048 5.705976 + 19 C 6.020661 7.292897 9.225274 9.489959 5.142613 + 20 C 7.633850 8.729234 10.434982 10.653602 6.933074 + 21 H 6.228391 7.373211 8.751266 8.819432 5.757408 + 22 C 7.377580 8.537255 10.529700 10.849041 6.478063 + 23 H 5.638292 6.949640 8.939838 9.222649 4.705868 + 24 C 8.095628 9.192676 11.086124 11.382120 7.270696 + 25 H 8.426567 9.451032 11.057798 11.257202 7.788218 + 26 H 8.005272 9.126715 11.212078 11.583172 7.050421 + 27 H 9.160340 10.200568 12.131761 12.461938 8.316329 + 28 C 4.491050 6.015001 6.475290 5.785680 4.661226 + 29 C 3.547366 4.793104 5.481344 5.288444 3.685817 + 30 C 3.468154 4.261428 4.477460 4.404943 3.910887 + 31 C 4.359563 5.148410 4.688342 4.054127 5.005430 + 32 C 5.160729 6.304864 5.813894 4.671606 5.769113 + 33 C 5.192156 6.655196 6.602251 5.500728 5.595945 + 34 H 4.985554 6.650721 7.345487 6.655886 4.967462 + 35 H 3.196894 3.459981 3.845125 4.364853 3.619360 + 36 H 4.753690 5.170461 4.268835 3.724273 5.512574 + 37 H 6.074916 7.658522 7.548795 6.219356 6.454985 + 38 S 3.443253 4.483975 5.941500 6.312296 3.055105 + 39 C 6.379356 7.436823 6.512284 5.011439 7.096382 + 40 H 6.409185 7.236557 5.982555 4.447910 7.235885 + 41 H 7.254677 8.226978 7.361700 6.017797 7.907125 + 42 H 6.699824 7.972986 7.037733 5.239969 7.419590 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387361 0.000000 + 13 O 2.826083 1.256076 0.000000 + 14 O 4.576835 1.242724 2.246057 0.000000 + 15 C 2.132937 5.356748 4.887933 6.467971 0.000000 + 16 C 3.120356 5.964666 5.736253 6.980619 1.340606 + 17 C 4.471324 7.430690 7.137272 8.434374 2.404044 + 18 C 5.501230 8.179609 7.970396 9.066283 3.549806 + 19 C 5.044946 8.259201 7.838953 9.349790 2.955516 + 20 C 6.752469 9.536573 9.272223 10.431127 4.708340 + 21 H 5.514415 7.828486 7.736201 8.605171 3.821667 + 22 C 6.389891 9.608184 9.163351 10.681664 4.281902 + 23 H 4.668257 7.971278 7.489751 9.125258 2.773340 + 24 C 7.139561 10.187617 9.814398 11.176187 5.010201 + 25 H 7.588588 10.193126 9.981713 11.009977 5.618175 + 26 H 7.007031 10.312750 9.802205 11.430876 4.973374 + 27 H 8.196091 11.260002 10.867061 12.243943 6.066008 + 28 C 3.595032 4.618685 4.736438 5.192817 3.469139 + 29 C 3.627399 4.681690 5.001331 5.316757 3.452071 + 30 C 4.367349 4.469996 5.124017 4.871812 4.640789 + 31 C 4.968576 4.184425 4.993964 4.242566 5.581592 + 32 C 4.950846 4.103189 4.720497 4.070744 5.607435 + 33 C 4.291904 4.321204 4.576089 4.586604 4.648816 + 34 H 3.536525 5.192327 5.057552 5.880931 2.962324 + 35 H 4.834487 4.940243 5.678361 5.355221 5.067158 + 36 H 5.777821 4.487806 5.481135 4.317692 6.537004 + 37 H 4.713911 4.720256 4.790084 4.912394 5.068424 + 38 S 3.837045 5.801228 5.959053 6.640954 2.882000 + 39 C 6.089595 4.544417 5.228916 4.105461 6.954415 + 40 H 6.521513 4.503999 5.390817 3.854895 7.564413 + 41 H 6.948736 5.629318 6.266221 5.190044 7.588851 + 42 H 5.977801 4.297636 4.812375 3.807046 6.994941 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499341 0.000000 + 18 C 2.525068 1.399284 0.000000 + 19 C 2.513281 1.397838 2.404441 0.000000 + 20 C 3.801684 2.423257 1.389223 2.776580 0.000000 + 21 H 2.732278 2.152964 1.084870 3.389827 2.144776 + 22 C 3.796262 2.424687 2.778268 1.391408 2.404353 + 23 H 2.705870 2.146677 3.386728 1.084487 3.861028 + 24 C 4.304704 2.805920 2.412801 2.411819 1.392769 + 25 H 4.667497 3.402252 2.144191 3.861486 1.084926 + 26 H 4.658600 3.403306 3.863129 2.146367 3.390341 + 27 H 5.389362 3.890623 3.395897 3.396111 2.153273 + 28 C 3.161140 4.177860 4.257456 5.471577 5.566775 + 29 C 2.852241 3.995793 4.211359 5.270744 5.574489 + 30 C 4.100856 5.275792 5.473759 6.510108 6.807491 + 31 C 5.219041 6.405626 6.514339 7.676487 7.832224 + 32 C 5.414340 6.543414 6.570750 7.836016 7.853413 + 33 C 4.517242 5.540621 5.541803 6.820416 6.793592 + 34 H 2.736598 3.534728 3.589134 4.782949 4.837209 + 35 H 4.432846 5.570708 5.836766 6.714237 7.133742 + 36 H 6.171856 7.373346 7.489652 8.622453 8.796051 + 37 H 5.087923 5.990331 5.924400 7.222176 7.082367 + 38 S 1.805527 2.749826 3.185143 3.902689 4.503672 + 39 C 6.864423 7.977126 7.951274 9.265009 9.190549 + 40 H 7.476881 8.670912 8.718984 9.940649 9.994433 + 41 H 7.377022 8.351255 8.143467 9.687313 9.298990 + 42 H 7.095745 8.222462 8.265108 9.452022 9.493696 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863120 0.000000 + 23 H 4.285381 2.150371 0.000000 + 24 C 3.393156 1.390564 3.394250 0.000000 + 25 H 2.463109 3.389627 4.945935 2.152045 0.000000 + 26 H 4.947981 1.084923 2.471533 2.150675 4.290122 + 27 H 4.287991 2.152171 4.291748 1.084705 2.482201 + 28 C 3.565194 6.545100 5.807338 6.590168 5.958914 + 29 C 3.581914 6.414172 5.537413 6.547050 6.039894 + 30 C 4.790740 7.666732 6.707123 7.800654 7.210790 + 31 C 5.731647 8.824082 7.883308 8.897785 8.146932 + 32 C 5.750189 8.941430 8.092383 8.954094 8.115314 + 33 C 4.767928 7.874514 7.132221 7.867622 7.078006 + 34 H 3.014218 5.782199 5.185022 5.809382 5.265061 + 35 H 5.238151 7.868215 6.851324 8.056774 7.567899 + 36 H 6.701124 9.779971 8.792773 9.862596 9.089983 + 37 H 5.174357 8.202566 7.561170 8.145516 7.311600 + 38 S 2.902126 5.037327 4.172654 5.288401 5.138321 + 39 C 7.094459 10.350891 9.517289 10.322398 9.379872 + 40 H 7.876881 11.078762 10.128462 11.107936 10.215292 + 41 H 7.205608 10.679661 10.046202 10.510152 9.361644 + 42 H 7.471277 10.546548 9.656915 10.569719 9.720323 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482308 0.000000 + 28 C 7.527197 7.595253 0.000000 + 29 C 7.376770 7.581267 1.393649 0.000000 + 30 C 8.610445 8.821809 2.405625 1.393890 0.000000 + 31 C 9.788519 9.905757 2.773740 2.412199 1.389602 + 32 C 9.922728 9.941340 2.429651 2.813330 2.426483 + 33 C 8.854769 8.841728 1.388759 2.408892 2.769195 + 34 H 6.756541 6.795860 1.084570 2.154096 3.392351 + 35 H 8.767049 9.067390 3.392689 2.154788 1.084948 + 36 H 10.732563 10.865742 3.859407 3.389957 2.139595 + 37 H 9.168143 9.074331 2.138505 3.387252 3.855126 + 38 S 5.953553 6.330091 2.798892 1.780958 2.720582 + 39 C 11.333610 11.285123 3.807535 4.317940 3.809909 + 40 H 12.046465 12.092546 4.571885 4.826307 4.035455 + 41 H 11.699207 11.419862 4.241696 4.814691 4.357179 + 42 H 11.496362 11.531928 4.083144 4.819615 4.518824 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394636 0.000000 + 33 C 2.390827 1.396450 0.000000 + 34 H 3.858256 3.406712 2.145526 0.000000 + 35 H 2.144338 3.402685 3.853790 4.295174 0.000000 + 36 H 1.085766 2.149429 3.379638 4.943936 2.453994 + 37 H 3.378761 2.149898 1.086018 2.455718 4.939649 + 38 S 4.027246 4.592407 4.078216 2.967744 2.835558 + 39 C 2.528033 1.504631 2.523016 4.668004 4.671382 + 40 H 2.657171 2.156041 3.410163 5.517054 4.709752 + 41 H 3.125813 2.152640 2.969654 5.032707 5.209148 + 42 H 3.347845 2.155270 2.729355 4.786291 5.438365 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.282973 0.000000 + 38 S 4.859309 4.936944 0.000000 + 39 C 2.734809 2.723496 6.096822 0.000000 + 40 H 2.427708 3.750227 6.565453 1.092306 0.000000 + 41 H 3.293357 3.017842 6.558586 1.095334 1.766977 + 42 H 3.652097 2.568152 6.584517 1.093079 1.771745 + 41 42 + 41 H 0.000000 + 42 H 1.763888 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.920166 -1.038987 3.059553 + 2 6 0 -3.230344 -0.625389 2.844736 + 3 6 0 -3.726169 -0.536746 1.550245 + 4 6 0 -2.935106 -0.850266 0.444070 + 5 6 0 -1.615894 -1.224086 0.689467 + 6 6 0 -1.104086 -1.340442 1.975412 + 7 1 0 -1.527325 -1.126013 4.066655 + 8 1 0 -3.868938 -0.382147 3.687095 + 9 1 0 -4.748791 -0.226253 1.368125 + 10 1 0 -0.079815 -1.652912 2.135856 + 11 53 0 -0.264117 -1.639002 -0.929267 + 12 6 0 -3.553468 -0.830608 -0.958891 + 13 8 0 -2.945435 -1.520744 -1.814306 + 14 8 0 -4.594786 -0.169154 -1.108887 + 15 6 0 1.787011 -1.120273 -0.658685 + 16 6 0 2.267099 -0.184872 0.173038 + 17 6 0 3.748475 0.037794 0.110058 + 18 6 0 4.281742 1.324376 -0.025333 + 19 6 0 4.627364 -1.048243 0.155123 + 20 6 0 5.653330 1.515377 -0.135817 + 21 1 0 3.615909 2.180409 -0.053898 + 22 6 0 6.001503 -0.856319 0.050595 + 23 1 0 4.226331 -2.048151 0.279493 + 24 6 0 6.519685 0.425515 -0.097919 + 25 1 0 6.047479 2.519415 -0.252511 + 26 1 0 6.667674 -1.711620 0.092241 + 27 1 0 7.590850 0.576823 -0.177260 + 28 6 0 0.146394 1.931287 -0.835570 + 29 6 0 0.120734 1.659107 0.531002 + 30 6 0 -0.982192 2.056154 1.285215 + 31 6 0 -2.044083 2.713309 0.675683 + 32 6 0 -2.042979 2.975242 -0.694135 + 33 6 0 -0.930813 2.570497 -1.435309 + 34 1 0 0.995757 1.626246 -1.437089 + 35 1 0 -1.027113 1.833941 2.346213 + 36 1 0 -2.899728 3.005289 1.276937 + 37 1 0 -0.904504 2.757425 -2.504795 + 38 16 0 1.466505 0.875764 1.395344 + 39 6 0 -3.194362 3.682129 -1.356360 + 40 1 0 -4.094965 3.635363 -0.740035 + 41 1 0 -2.958175 4.738677 -1.522732 + 42 1 0 -3.420812 3.240230 -2.330151 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2628056 0.1131714 0.1011970 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3361.2433238239 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3361.2063024378 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3361.2008887818 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 9.00D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000245 -0.000015 -0.000001 Ang= -0.03 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37828803. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3523. + Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2539 2330. + Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3523. + Iteration 1 A^-1*A deviation from orthogonality is 1.68D-14 for 2862 2539. + Error on total polarization charges = 0.06429 + SCF Done: E(RwB97XD) = -8316.25188098 A.U. after 11 cycles + NFock= 11 Conv=0.58D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000018119 -0.000041760 -0.000013811 + 2 6 -0.000000994 -0.000004193 -0.000020107 + 3 6 -0.000006697 0.000087521 0.000020627 + 4 6 -0.000026762 -0.000108466 0.000037012 + 5 6 -0.000089953 0.000037020 0.000012141 + 6 6 0.000039639 -0.000049690 0.000085804 + 7 1 0.000009293 0.000008241 -0.000002134 + 8 1 0.000000513 0.000004347 0.000002080 + 9 1 0.000023014 -0.000005698 0.000011245 + 10 1 0.000044464 0.000002785 0.000019761 + 11 53 0.000033971 -0.000041587 -0.000111791 + 12 6 -0.000018913 0.000094672 0.000164593 + 13 8 -0.000027197 -0.000001910 -0.000063577 + 14 8 0.000026522 -0.000097091 -0.000128990 + 15 6 -0.000007821 -0.000051139 -0.000049265 + 16 6 -0.000018388 -0.000053507 -0.000063931 + 17 6 -0.000027927 0.000056661 0.000025815 + 18 6 0.000019451 -0.000010627 0.000008590 + 19 6 -0.000004429 0.000018074 -0.000019472 + 20 6 0.000012941 0.000009993 0.000012928 + 21 1 -0.000003466 -0.000009640 0.000005149 + 22 6 0.000002661 0.000008714 -0.000025421 + 23 1 0.000032828 -0.000014657 0.000024918 + 24 6 -0.000001090 -0.000019300 0.000011355 + 25 1 -0.000003032 0.000005985 -0.000006473 + 26 1 -0.000001341 -0.000005029 0.000000493 + 27 1 0.000001018 -0.000002891 -0.000000477 + 28 6 0.000059924 -0.000021121 0.000077527 + 29 6 -0.000004595 -0.000032991 -0.000063043 + 30 6 -0.000074959 0.000074051 -0.000005900 + 31 6 0.000020126 -0.000056751 0.000091232 + 32 6 0.000023424 0.000068129 -0.000139757 + 33 6 -0.000037068 0.000001519 0.000029553 + 34 1 -0.000017380 0.000020876 0.000025249 + 35 1 0.000035893 0.000044817 -0.000049698 + 36 1 -0.000018402 -0.000002523 -0.000000960 + 37 1 0.000007487 -0.000017198 -0.000005357 + 38 16 0.000040351 0.000076106 0.000069073 + 39 6 -0.000006980 0.000011929 0.000010400 + 40 1 0.000001235 0.000010675 0.000013748 + 41 1 -0.000012902 0.000002627 0.000001529 + 42 1 -0.000006342 0.000003027 0.000009344 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000164593 RMS 0.000043699 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000547279 RMS 0.000084191 + Search for a local minimum. + Step number 88 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + 72 73 74 75 76 + 77 78 79 80 81 + 82 83 84 85 86 + 87 88 + DE= 8.67D-09 DEPred=-4.34D-07 R=-2.00D-02 + Trust test=-2.00D-02 RLast= 3.93D-03 DXMaxT set to 5.95D-02 + ITU= -1 0 1 0 -1 1 1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 0 0 + ITU= 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 + ITU= 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 1 + ITU= -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 1 + ITU= -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00012 0.00366 0.00471 0.00674 0.01169 + Eigenvalues --- 0.01579 0.01618 0.01693 0.01718 0.01757 + Eigenvalues --- 0.01787 0.01841 0.01866 0.02045 0.02148 + Eigenvalues --- 0.02198 0.02255 0.02292 0.02376 0.02422 + Eigenvalues --- 0.02444 0.02525 0.02547 0.02651 0.02697 + Eigenvalues --- 0.02739 0.02797 0.02896 0.02899 0.02910 + Eigenvalues --- 0.02980 0.03084 0.03502 0.04966 0.05696 + Eigenvalues --- 0.05838 0.06923 0.10549 0.10588 0.10706 + Eigenvalues --- 0.11114 0.11171 0.11286 0.11587 0.11652 + Eigenvalues --- 0.11849 0.11965 0.12155 0.12229 0.12255 + Eigenvalues --- 0.12323 0.12465 0.12607 0.12709 0.13458 + Eigenvalues --- 0.14159 0.15622 0.16583 0.16907 0.18319 + Eigenvalues --- 0.18628 0.18802 0.18980 0.19042 0.19324 + Eigenvalues --- 0.19365 0.19459 0.19494 0.20030 0.20676 + Eigenvalues --- 0.21059 0.21630 0.23230 0.24157 0.25847 + Eigenvalues --- 0.27202 0.28358 0.29145 0.30790 0.32445 + Eigenvalues --- 0.33053 0.33509 0.33879 0.34326 0.34800 + Eigenvalues --- 0.35783 0.36043 0.36076 0.36112 0.36140 + Eigenvalues --- 0.36181 0.36254 0.36279 0.36331 0.36428 + Eigenvalues --- 0.36522 0.36625 0.37273 0.39543 0.41757 + Eigenvalues --- 0.42165 0.42284 0.42541 0.42895 0.43769 + Eigenvalues --- 0.46567 0.47520 0.47782 0.47820 0.47981 + Eigenvalues --- 0.48056 0.50568 0.51679 0.51806 0.52990 + Eigenvalues --- 0.55745 0.59691 0.78854 0.83620 2.59692 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 + RFO step: Lambda=-3.47720134D-06. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + DIIS inversion failure, remove point 3. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + Use linear search instead of GDIIS. + RFO step: Lambda=-5.37621826D-05 EMin= 1.22441173D-04 + Quartic linear search produced a step of -0.78402. + Iteration 1 RMS(Cart)= 0.05001679 RMS(Int)= 0.00516190 + Iteration 2 RMS(Cart)= 0.00637766 RMS(Int)= 0.00008062 + Iteration 3 RMS(Cart)= 0.00009482 RMS(Int)= 0.00000549 + Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000549 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62786 0.00002 -0.00001 0.00016 0.00015 2.62801 + R2 2.62680 -0.00001 0.00000 -0.00008 -0.00007 2.62673 + R3 2.04942 -0.00001 0.00000 -0.00001 -0.00001 2.04941 + R4 2.62489 -0.00000 0.00001 -0.00009 -0.00009 2.62480 + R5 2.04975 -0.00000 0.00000 0.00003 0.00003 2.04979 + R6 2.63730 -0.00003 0.00000 0.00005 0.00005 2.63736 + R7 2.04870 -0.00002 0.00001 -0.00009 -0.00009 2.04861 + R8 2.63228 0.00002 0.00001 -0.00017 -0.00016 2.63212 + R9 2.89755 0.00004 -0.00000 0.00027 0.00027 2.89782 + R10 2.62471 0.00010 -0.00003 0.00052 0.00050 2.62520 + R11 4.06171 0.00010 -0.00009 0.00029 0.00021 4.06192 + R12 2.04624 0.00004 -0.00001 0.00014 0.00013 2.04638 + R13 4.03067 0.00006 0.00003 -0.00253 -0.00250 4.02817 + R14 2.37364 0.00005 -0.00001 0.00028 0.00027 2.37391 + R15 2.34841 -0.00009 0.00002 -0.00019 -0.00017 2.34824 + R16 2.53338 0.00015 -0.00001 -0.00017 -0.00018 2.53320 + R17 2.83334 0.00004 -0.00001 0.00058 0.00056 2.83391 + R18 3.41195 0.00012 -0.00005 0.00049 0.00045 3.41240 + R19 2.64426 0.00001 -0.00000 -0.00003 -0.00004 2.64423 + R20 2.64153 0.00003 -0.00002 0.00004 0.00003 2.64156 + R21 2.62525 0.00001 -0.00001 0.00003 0.00002 2.62527 + R22 2.05011 -0.00000 0.00001 -0.00001 -0.00001 2.05010 + R23 2.62938 -0.00000 0.00001 0.00003 0.00004 2.62942 + R24 2.04938 -0.00000 0.00000 -0.00001 -0.00001 2.04937 + R25 2.63195 0.00001 0.00001 0.00005 0.00006 2.63201 + R26 2.05021 0.00000 -0.00000 -0.00000 -0.00000 2.05021 + R27 2.62778 -0.00001 -0.00000 -0.00010 -0.00010 2.62769 + R28 2.05021 0.00000 -0.00000 0.00001 0.00001 2.05022 + R29 2.04979 0.00000 0.00000 0.00000 0.00000 2.04980 + R30 2.63362 -0.00006 0.00000 -0.00224 -0.00224 2.63138 + R31 2.62437 0.00006 0.00000 0.00225 0.00225 2.62662 + R32 2.04954 -0.00003 -0.00000 -0.00011 -0.00011 2.04943 + R33 2.63407 0.00000 0.00001 0.00194 0.00195 2.63602 + R34 3.36552 0.00007 -0.00000 -0.00026 -0.00026 3.36526 + R35 2.62597 -0.00003 0.00000 -0.00227 -0.00227 2.62370 + R36 2.05025 -0.00006 0.00002 -0.00043 -0.00041 2.04984 + R37 2.63548 0.00006 -0.00002 0.00234 0.00233 2.63781 + R38 2.05180 0.00002 -0.00000 0.00017 0.00017 2.05197 + R39 2.63891 -0.00001 -0.00001 -0.00211 -0.00212 2.63679 + R40 2.84334 0.00003 -0.00000 0.00014 0.00014 2.84348 + R41 2.05228 -0.00001 0.00000 -0.00024 -0.00023 2.05204 + R42 2.06416 0.00000 0.00000 0.00033 0.00033 2.06449 + R43 2.06988 0.00000 0.00000 0.00119 0.00120 2.07108 + R44 2.06562 -0.00001 -0.00001 -0.00153 -0.00153 2.06409 + A1 2.09111 0.00001 -0.00001 0.00012 0.00011 2.09122 + A2 2.10435 0.00001 -0.00001 0.00004 0.00003 2.10438 + A3 2.08772 -0.00002 0.00002 -0.00016 -0.00015 2.08757 + A4 2.09354 0.00003 -0.00001 0.00023 0.00022 2.09376 + A5 2.09603 -0.00001 0.00000 -0.00017 -0.00017 2.09587 + A6 2.09356 -0.00002 0.00000 -0.00006 -0.00006 2.09350 + A7 2.11999 -0.00001 0.00001 -0.00028 -0.00027 2.11972 + A8 2.10777 -0.00000 -0.00001 -0.00009 -0.00010 2.10767 + A9 2.05540 0.00001 0.00000 0.00036 0.00036 2.05576 + A10 2.04595 0.00001 -0.00000 0.00007 0.00006 2.04601 + A11 2.08720 0.00003 -0.00001 0.00027 0.00025 2.08746 + A12 2.14906 -0.00005 0.00001 -0.00051 -0.00050 2.14856 + A13 2.13480 -0.00000 -0.00001 0.00024 0.00023 2.13503 + A14 2.11152 -0.00001 0.00001 0.00000 0.00001 2.11153 + A15 2.03684 0.00001 -0.00000 -0.00024 -0.00024 2.03660 + A16 2.08013 -0.00003 0.00002 -0.00045 -0.00042 2.07971 + A17 2.09712 0.00001 0.00002 0.00017 0.00019 2.09731 + A18 2.10589 0.00003 -0.00004 0.00028 0.00024 2.10613 + A19 2.05139 0.00016 0.00008 0.00066 0.00074 2.05213 + A20 2.00519 0.00000 -0.00002 -0.00010 -0.00012 2.00507 + A21 2.04338 0.00012 -0.00002 0.00069 0.00066 2.04404 + A22 2.23428 -0.00012 0.00004 -0.00064 -0.00061 2.23367 + A23 2.20529 0.00055 0.00005 0.00361 0.00366 2.20895 + A24 2.01682 -0.00011 -0.00005 -0.00006 -0.00011 2.01671 + A25 2.30648 0.00042 -0.00002 0.00283 0.00281 2.30929 + A26 1.95983 -0.00032 0.00007 -0.00277 -0.00270 1.95713 + A27 2.11431 0.00001 -0.00004 0.00029 0.00025 2.11456 + A28 2.09957 0.00002 0.00001 -0.00010 -0.00009 2.09948 + A29 2.06902 -0.00003 0.00003 -0.00016 -0.00013 2.06889 + A30 2.10641 0.00002 -0.00002 0.00013 0.00011 2.10652 + A31 2.08767 -0.00002 0.00000 -0.00025 -0.00025 2.08742 + A32 2.08906 0.00000 0.00001 0.00013 0.00014 2.08920 + A33 2.10756 0.00001 -0.00001 0.00011 0.00009 2.10765 + A34 2.08006 0.00002 -0.00003 0.00040 0.00038 2.08044 + A35 2.09554 -0.00004 0.00004 -0.00051 -0.00047 2.09507 + A36 2.09947 -0.00001 -0.00000 -0.00006 -0.00006 2.09941 + A37 2.08803 0.00000 0.00001 -0.00002 -0.00001 2.08802 + A38 2.09569 0.00001 -0.00001 0.00008 0.00007 2.09575 + A39 2.09808 0.00000 -0.00001 -0.00002 -0.00003 2.09805 + A40 2.08838 -0.00001 0.00001 -0.00006 -0.00005 2.08833 + A41 2.09670 0.00000 -0.00000 0.00008 0.00007 2.09678 + A42 2.08568 0.00000 0.00001 0.00001 0.00002 2.08570 + A43 2.09801 0.00000 -0.00001 0.00004 0.00003 2.09804 + A44 2.09947 -0.00000 -0.00000 -0.00005 -0.00005 2.09942 + A45 2.09332 0.00002 0.00000 0.00010 0.00010 2.09342 + A46 2.09824 -0.00000 0.00001 0.00020 0.00021 2.09846 + A47 2.09138 -0.00002 -0.00001 -0.00032 -0.00033 2.09105 + A48 2.08232 -0.00005 0.00001 -0.00056 -0.00055 2.08177 + A49 2.15063 0.00004 0.00001 0.00265 0.00266 2.15329 + A50 2.04946 0.00001 -0.00001 -0.00211 -0.00211 2.04735 + A51 2.09673 0.00007 -0.00003 0.00069 0.00067 2.09740 + A52 2.09851 -0.00007 0.00005 -0.00127 -0.00122 2.09729 + A53 2.08768 0.00000 -0.00002 0.00058 0.00055 2.08824 + A54 2.11653 -0.00002 0.00002 -0.00017 -0.00015 2.11638 + A55 2.07885 0.00002 -0.00002 0.00041 0.00039 2.07924 + A56 2.08751 0.00001 -0.00000 -0.00024 -0.00025 2.08726 + A57 2.05726 -0.00004 0.00001 -0.00042 -0.00042 2.05684 + A58 2.11756 -0.00006 0.00001 -0.00401 -0.00403 2.11352 + A59 2.10832 0.00010 -0.00001 0.00431 0.00427 2.11259 + A60 2.11993 0.00002 -0.00001 0.00035 0.00035 2.12028 + A61 2.07797 -0.00002 0.00001 -0.00086 -0.00085 2.07712 + A62 2.08528 0.00000 -0.00000 0.00051 0.00050 2.08578 + A63 1.83888 0.00042 -0.00002 0.00349 0.00347 1.84236 + A64 1.94172 -0.00001 0.00002 0.00013 0.00014 1.94186 + A65 1.93373 0.00001 -0.00000 -0.00284 -0.00284 1.93089 + A66 1.93981 0.00002 -0.00003 0.00352 0.00349 1.94329 + A67 1.88051 -0.00002 -0.00001 -0.00568 -0.00570 1.87482 + A68 1.89078 0.00000 -0.00000 0.00360 0.00359 1.89436 + A69 1.87477 -0.00001 0.00002 0.00116 0.00118 1.87595 + D1 0.01914 0.00001 -0.00004 0.00167 0.00162 0.02077 + D2 -3.13392 0.00001 -0.00006 0.00117 0.00111 -3.13282 + D3 -3.12556 0.00000 0.00002 0.00031 0.00034 -3.12523 + D4 0.00455 -0.00000 0.00000 -0.00018 -0.00018 0.00437 + D5 -0.00153 -0.00001 0.00012 -0.00222 -0.00210 -0.00363 + D6 3.13027 -0.00001 0.00012 -0.00157 -0.00145 3.12882 + D7 -3.14004 -0.00000 0.00006 -0.00089 -0.00083 -3.14087 + D8 -0.00824 0.00000 0.00006 -0.00023 -0.00017 -0.00841 + D9 -0.00427 0.00001 -0.00010 0.00071 0.00062 -0.00365 + D10 3.12985 -0.00002 -0.00001 -0.00101 -0.00102 3.12883 + D11 -3.13440 0.00002 -0.00008 0.00121 0.00113 -3.13327 + D12 -0.00029 -0.00001 0.00001 -0.00051 -0.00050 -0.00079 + D13 -0.02734 -0.00003 0.00016 -0.00242 -0.00226 -0.02960 + D14 3.06851 -0.00005 0.00004 -0.00653 -0.00648 3.06203 + D15 3.12151 -0.00001 0.00007 -0.00074 -0.00067 3.12084 + D16 -0.06582 -0.00002 -0.00005 -0.00485 -0.00489 -0.07071 + D17 0.04583 0.00003 -0.00008 0.00186 0.00178 0.04761 + D18 -3.08890 -0.00002 -0.00006 0.00286 0.00281 -3.08609 + D19 -3.04826 0.00005 0.00004 0.00610 0.00614 -3.04213 + D20 0.10019 -0.00000 0.00006 0.00710 0.00716 0.10736 + D21 -2.75226 0.00003 0.00030 0.00321 0.00350 -2.74876 + D22 0.36377 -0.00008 0.00033 0.00098 0.00131 0.36509 + D23 0.34076 0.00001 0.00018 -0.00113 -0.00096 0.33980 + D24 -2.82639 -0.00010 0.00021 -0.00336 -0.00315 -2.82954 + D25 -0.03202 -0.00001 -0.00006 0.00044 0.00038 -0.03164 + D26 3.11941 -0.00001 -0.00006 -0.00022 -0.00028 3.11913 + D27 3.10298 0.00004 -0.00008 -0.00052 -0.00060 3.10238 + D28 -0.02877 0.00004 -0.00008 -0.00118 -0.00126 -0.03003 + D29 2.54725 0.00011 -0.00011 -0.00849 -0.00860 2.53864 + D30 -0.58785 0.00007 -0.00010 -0.00754 -0.00763 -0.59549 + D31 -0.42448 -0.00018 0.00036 0.01320 0.01356 -0.41092 + D32 -3.07995 -0.00029 0.00002 -0.00166 -0.00164 -3.08159 + D33 0.07349 -0.00025 -0.00000 -0.00059 -0.00059 0.07290 + D34 2.26651 0.00005 -0.00059 -0.00275 -0.00334 2.26317 + D35 -0.84920 0.00003 -0.00052 -0.00398 -0.00450 -0.85370 + D36 -0.88457 0.00002 -0.00057 -0.00358 -0.00415 -0.88872 + D37 2.28290 0.00001 -0.00050 -0.00481 -0.00530 2.27760 + D38 -0.90323 -0.00035 -0.00012 0.00339 0.00326 -0.89997 + D39 2.24991 -0.00031 -0.00015 0.00442 0.00428 2.25419 + D40 -3.09693 -0.00002 0.00008 -0.00133 -0.00125 -3.09818 + D41 0.03426 -0.00001 0.00005 -0.00093 -0.00088 0.03338 + D42 0.01922 -0.00000 0.00001 -0.00012 -0.00011 0.01911 + D43 -3.13277 0.00001 -0.00002 0.00028 0.00026 -3.13252 + D44 3.10231 0.00001 -0.00004 0.00108 0.00103 3.10334 + D45 -0.04608 0.00000 0.00004 0.00020 0.00024 -0.04584 + D46 -0.01407 -0.00001 0.00003 -0.00013 -0.00010 -0.01417 + D47 3.12073 -0.00002 0.00011 -0.00100 -0.00089 3.11984 + D48 -0.01273 0.00000 -0.00002 0.00006 0.00003 -0.01269 + D49 3.12833 0.00000 -0.00002 0.00006 0.00004 3.12837 + D50 3.13927 -0.00001 0.00001 -0.00034 -0.00033 3.13895 + D51 -0.00286 -0.00001 0.00001 -0.00033 -0.00032 -0.00317 + D52 0.00239 0.00001 -0.00006 0.00044 0.00038 0.00277 + D53 3.13683 -0.00000 0.00001 -0.00014 -0.00013 3.13671 + D54 -3.13236 0.00002 -0.00014 0.00132 0.00118 -3.13118 + D55 0.00209 0.00001 -0.00007 0.00074 0.00067 0.00276 + D56 0.00069 -0.00000 -0.00001 0.00025 0.00024 0.00093 + D57 -3.13403 0.00000 -0.00001 0.00011 0.00010 -3.13393 + D58 -3.14037 -0.00000 -0.00001 0.00024 0.00023 -3.14013 + D59 0.00810 0.00000 -0.00001 0.00010 0.00009 0.00819 + D60 0.00445 -0.00001 0.00005 -0.00050 -0.00045 0.00400 + D61 3.13916 -0.00001 0.00005 -0.00036 -0.00031 3.13885 + D62 -3.12997 0.00001 -0.00002 0.00008 0.00006 -3.12990 + D63 0.00474 0.00000 -0.00001 0.00022 0.00021 0.00495 + D64 -0.01997 -0.00001 0.00005 -0.00146 -0.00141 -0.02137 + D65 -3.11827 0.00010 -0.00022 -0.00093 -0.00115 -3.11941 + D66 -3.13822 -0.00004 0.00002 -0.00057 -0.00055 -3.13877 + D67 0.04666 0.00007 -0.00025 -0.00004 -0.00029 0.04637 + D68 0.02080 0.00001 -0.00004 0.00200 0.00196 0.02276 + D69 -3.12000 -0.00001 -0.00001 0.00236 0.00234 -3.11766 + D70 3.13915 0.00005 -0.00001 0.00111 0.00111 3.14026 + D71 -0.00165 0.00002 0.00002 0.00147 0.00149 -0.00016 + D72 0.00274 0.00001 -0.00004 0.00131 0.00127 0.00401 + D73 3.11961 0.00004 -0.00013 0.00140 0.00127 3.12088 + D74 3.10353 -0.00010 0.00021 0.00092 0.00114 3.10467 + D75 -0.06279 -0.00007 0.00012 0.00102 0.00114 -0.06164 + D76 -0.51412 -0.00010 0.00046 0.01580 0.01626 -0.49786 + D77 2.67001 0.00001 0.00020 0.01628 0.01648 2.68649 + D78 0.01433 -0.00001 0.00002 -0.00166 -0.00166 0.01267 + D79 3.12980 0.00001 -0.00000 -0.00194 -0.00196 3.12784 + D80 -3.10269 -0.00004 0.00010 -0.00173 -0.00163 -3.10432 + D81 0.01278 -0.00002 0.00008 -0.00201 -0.00194 0.01084 + D82 -0.01364 0.00002 0.00000 0.00211 0.00211 -0.01152 + D83 3.13756 0.00004 -0.00002 0.01524 0.01519 -3.13043 + D84 -3.12898 -0.00000 0.00002 0.00238 0.00241 -3.12657 + D85 0.02222 0.00002 0.00000 0.01551 0.01549 0.03770 + D86 -0.00395 -0.00002 0.00001 -0.00227 -0.00226 -0.00621 + D87 3.13685 0.00001 -0.00002 -0.00263 -0.00265 3.13421 + D88 3.12810 -0.00004 0.00003 -0.01538 -0.01538 3.11272 + D89 -0.01429 -0.00001 -0.00000 -0.01574 -0.01577 -0.03005 + D90 -0.33694 0.00000 -0.00109 -0.22001 -0.22110 -0.55804 + D91 1.75458 -0.00002 -0.00109 -0.22897 -0.23005 1.52453 + D92 -2.44556 -0.00001 -0.00108 -0.22708 -0.22816 -2.67372 + D93 2.81453 0.00002 -0.00111 -0.20647 -0.20757 2.60696 + D94 -1.37713 0.00000 -0.00110 -0.21543 -0.21652 -1.59365 + D95 0.70591 0.00001 -0.00109 -0.21354 -0.21464 0.49128 + Item Value Threshold Converged? + Maximum Force 0.000547 0.000450 NO + RMS Force 0.000084 0.000300 YES + Maximum Displacement 0.405849 0.001800 NO + RMS Displacement 0.053894 0.001200 NO + Predicted change in Energy=-1.960049D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.474141 -2.835160 2.227038 + 2 6 0 -2.821713 -2.498295 2.294669 + 3 6 0 -3.433469 -1.865845 1.219941 + 4 6 0 -2.723784 -1.550758 0.060266 + 5 6 0 -1.366796 -1.864068 0.038635 + 6 6 0 -0.737746 -2.514963 1.092439 + 7 1 0 -0.990241 -3.342691 3.054320 + 8 1 0 -3.398468 -2.738810 3.181281 + 9 1 0 -4.485894 -1.608041 1.254132 + 10 1 0 0.314742 -2.764028 1.038572 + 11 53 0 -0.137059 -1.340668 -1.644824 + 12 6 0 -3.463442 -0.948206 -1.140290 + 13 8 0 -2.889294 -1.103022 -2.246848 + 14 8 0 -4.555977 -0.400438 -0.915673 + 15 6 0 1.886322 -0.793736 -1.256784 + 16 6 0 2.377598 -0.316459 -0.104471 + 17 6 0 3.827903 0.064301 -0.128103 + 18 6 0 4.256426 1.312179 0.337848 + 19 6 0 4.780011 -0.817519 -0.647596 + 20 6 0 5.595406 1.675054 0.264215 + 21 1 0 3.533298 2.006620 0.752305 + 22 6 0 6.122010 -0.456345 -0.715951 + 23 1 0 4.462718 -1.795360 -0.992926 + 24 6 0 6.534607 0.791802 -0.262723 + 25 1 0 5.906823 2.651781 0.619300 + 26 1 0 6.846496 -1.156564 -1.118298 + 27 1 0 7.580833 1.073700 -0.313065 + 28 6 0 0.010457 1.769534 0.134666 + 29 6 0 0.152893 0.898404 1.211608 + 30 6 0 -0.883561 0.783981 2.138146 + 31 6 0 -2.044749 1.528860 1.981756 + 32 6 0 -2.211302 2.391637 0.897170 + 33 6 0 -1.165666 2.493715 -0.021072 + 34 1 0 0.805429 1.868682 -0.596330 + 35 1 0 -0.795870 0.095598 2.971860 + 36 1 0 -2.846077 1.417021 2.705941 + 37 1 0 -1.269315 3.151722 -0.878655 + 38 16 0 1.630037 -0.048146 1.517239 + 39 6 0 -3.465426 3.207883 0.738888 + 40 1 0 -4.333855 2.682115 1.142515 + 41 1 0 -3.377998 4.158495 1.277251 + 42 1 0 -3.657811 3.441595 -0.310596 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390684 0.000000 + 3 C 2.406820 1.388985 0.000000 + 4 C 2.811796 2.428986 1.395629 0.000000 + 5 C 2.396591 2.758390 2.380467 1.392856 0.000000 + 6 C 1.390006 2.405941 2.775704 2.437092 1.389198 + 7 H 1.084501 2.155078 3.393432 3.896223 3.379715 + 8 H 2.150093 1.084701 2.147125 3.406964 3.843057 + 9 H 3.394558 2.155172 1.084080 2.129232 3.357343 + 10 H 2.148862 3.389062 3.858589 3.414929 2.153455 + 11 I 4.360345 4.905820 4.398751 3.105256 2.149473 + 12 C 4.342443 3.822766 2.532519 1.533459 2.573828 + 13 O 5.001862 4.751498 3.591191 2.355979 2.849671 + 14 O 5.030132 4.208916 2.822816 2.373315 3.636454 + 15 C 5.253297 6.138724 5.965212 4.853944 3.661488 + 16 C 5.159039 6.127733 6.158179 5.251165 4.054141 + 17 C 6.485771 7.526892 7.633492 6.750444 5.543582 + 18 C 7.321807 8.273386 8.367342 7.549622 6.465191 + 19 C 7.172783 8.322749 8.488106 7.572691 6.272911 + 20 C 8.612387 9.611841 9.745356 8.925042 7.813356 + 21 H 7.119840 7.940990 7.984392 7.230832 6.285099 + 22 C 8.486545 9.655235 9.850967 8.946973 7.657238 + 23 H 6.833421 8.022801 8.200702 7.267383 5.920479 + 24 C 9.137495 10.242349 10.422280 9.555612 8.341261 + 25 H 9.336486 10.272171 10.392823 9.615676 8.581118 + 26 H 9.123702 10.340350 10.566367 9.650629 8.324495 + 27 H 10.184491 11.303645 11.502429 10.640126 9.424131 + 28 C 5.271173 5.558882 5.123908 4.301854 3.887044 + 29 C 4.197361 4.643153 4.528039 3.949589 3.364011 + 30 C 3.668087 3.815005 3.790344 3.626984 3.413740 + 31 C 4.407996 4.113341 3.746055 3.692867 3.968287 + 32 C 5.443470 5.122211 4.441174 4.062699 4.422815 + 33 C 5.791897 5.746765 5.068413 4.334987 4.362831 + 34 H 5.940873 6.370598 5.934120 4.957724 4.365222 + 35 H 3.099057 3.360195 3.724702 3.860663 3.573521 + 36 H 4.493618 3.936933 3.651087 3.977721 4.479770 + 37 H 6.747595 6.663529 5.853516 5.011025 5.099909 + 38 S 4.231687 5.140593 5.388089 4.830773 3.803267 + 39 C 6.534384 5.949394 5.096582 4.863663 5.533469 + 40 H 6.308287 5.518214 4.636877 4.656265 5.539835 + 41 H 7.310129 6.757030 6.024868 5.874064 6.469186 + 42 H 7.113765 6.539783 5.528272 5.092498 5.789713 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144263 0.000000 + 8 H 3.390105 2.486031 0.000000 + 9 H 3.859697 4.297589 2.484962 0.000000 + 10 H 1.082896 2.470034 4.287163 4.942557 0.000000 + 11 I 3.038487 5.178607 5.990232 5.233335 3.070943 + 12 C 3.856063 5.426328 4.678297 2.685898 4.724333 + 13 O 4.215872 6.060107 5.692069 3.880855 4.880448 + 14 O 4.804438 6.093617 4.857247 2.484205 5.755826 + 15 C 3.920102 5.775587 7.169989 6.897313 3.408896 + 16 C 3.996421 5.520723 7.072969 7.114879 3.398899 + 17 C 5.384002 6.704470 8.427923 8.592236 4.658634 + 18 C 6.337048 7.521606 9.115538 9.262581 5.713436 + 19 C 6.029485 7.305922 9.232507 9.492023 5.154677 + 20 C 7.638784 8.736888 10.434618 10.648533 6.941937 + 21 H 6.229143 7.374064 8.744622 8.810508 5.761956 + 22 C 7.386774 8.551611 10.537437 10.850588 6.490618 + 23 H 5.649018 6.964854 8.950550 9.228326 4.719217 + 24 C 8.102980 9.204355 11.090193 11.380314 7.281760 + 25 H 8.430267 9.456877 11.054893 11.249785 7.796034 + 26 H 8.015817 9.143541 11.222707 11.586859 7.063982 + 27 H 9.168026 10.213085 12.136340 12.460086 8.327735 + 28 C 4.453544 5.971652 6.420888 5.733968 4.632798 + 29 C 3.529662 4.763322 5.451707 5.272800 3.670088 + 30 C 3.463783 4.228495 4.452296 4.413620 3.902993 + 31 C 4.341849 5.098469 4.635130 4.040888 4.988554 + 32 C 5.126814 6.247144 5.740036 4.615042 5.742975 + 33 C 5.148774 6.599427 6.528383 5.429039 5.564019 + 34 H 4.944661 6.611360 7.291918 6.596204 4.937173 + 35 H 3.217240 3.444766 3.853731 4.412397 3.626089 + 36 H 4.744360 5.120582 4.219244 3.734669 5.500187 + 37 H 6.023214 7.597603 7.464231 6.127847 6.417250 + 38 S 3.445582 4.481350 5.940923 6.317207 3.055345 + 39 C 6.349504 7.375485 6.429068 4.949743 7.074121 + 40 H 6.320137 7.150737 5.866681 4.294300 7.161056 + 41 H 7.179146 8.070140 7.155318 5.872045 7.849498 + 42 H 6.780551 8.029018 7.103370 5.350973 7.490740 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387241 0.000000 + 13 O 2.827314 1.256218 0.000000 + 14 O 4.576301 1.242633 2.245771 0.000000 + 15 C 2.131615 5.353261 4.886961 6.463301 0.000000 + 16 C 3.121730 5.965717 5.740088 6.981373 1.340511 + 17 C 4.471611 7.430572 7.139500 8.433605 2.404139 + 18 C 5.501936 8.178667 7.973403 9.064371 3.548961 + 19 C 5.044376 8.259198 7.839474 9.349145 2.957214 + 20 C 6.752790 9.535033 9.274334 10.428345 4.708043 + 21 H 5.515623 7.827342 7.740445 8.603049 3.819812 + 22 C 6.389114 9.607438 9.163265 10.680001 4.283385 + 23 H 4.667940 7.972665 7.490242 9.126261 2.776812 + 24 C 7.139242 10.186203 9.815142 11.173578 5.010853 + 25 H 7.589099 10.191071 9.984239 11.006470 5.617447 + 26 H 7.005795 10.312066 9.801127 11.429312 4.975354 + 27 H 8.195646 11.258260 10.867437 12.240849 6.066744 + 28 C 3.586322 4.591252 4.725648 5.163750 3.467760 + 29 C 3.640978 4.692470 5.022104 5.327830 3.458478 + 30 C 4.402529 4.517123 5.178022 4.920904 4.656930 + 31 C 5.002555 4.230333 5.051847 4.292267 5.597849 + 32 C 4.969338 4.107754 4.749438 4.071803 5.619310 + 33 C 4.289184 4.287102 4.567438 4.546498 4.652843 + 34 H 3.505360 5.143346 5.020579 5.830571 2.948389 + 35 H 4.879618 5.011511 5.749263 5.431148 5.085912 + 36 H 5.820033 4.557294 5.557212 4.398068 6.556389 + 37 H 4.695806 4.657473 4.753854 4.839562 5.066327 + 38 S 3.846022 5.815160 5.975404 6.656571 2.883884 + 39 C 6.119593 4.561183 5.275457 4.116655 6.974013 + 40 H 6.447103 4.375848 5.282215 3.713166 7.518562 + 41 H 7.020186 5.650682 6.351509 5.194268 7.658916 + 42 H 6.086534 4.471747 4.999323 3.991745 7.040647 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499640 0.000000 + 18 C 2.525490 1.399265 0.000000 + 19 C 2.513490 1.397852 2.404341 0.000000 + 20 C 3.802150 2.423326 1.389233 2.776542 0.000000 + 21 H 2.732473 2.152792 1.084867 3.389658 2.144868 + 22 C 3.796590 2.424782 2.778232 1.391430 2.404350 + 23 H 2.706330 2.146916 3.386785 1.084482 3.860979 + 24 C 4.305114 2.805999 2.412797 2.411773 1.392802 + 25 H 4.667946 3.402289 2.144192 3.861446 1.084924 + 26 H 4.658826 3.403366 3.863097 2.146362 3.390373 + 27 H 5.389778 3.890705 3.395916 3.396060 2.153323 + 28 C 3.164161 4.189243 4.275361 5.482100 5.587250 + 29 C 2.856093 3.999531 4.215880 5.273637 5.578681 + 30 C 4.107975 5.277473 5.471703 6.511622 6.803136 + 31 C 5.226347 6.409717 6.515688 7.680907 7.832196 + 32 C 5.421723 6.552837 6.581001 7.846238 7.865038 + 33 C 4.523136 5.554209 5.560929 6.834316 6.816428 + 34 H 2.736509 3.551109 3.618254 4.797458 4.870515 + 35 H 4.438976 5.566869 5.826130 6.710045 7.118598 + 36 H 6.179818 7.375884 7.487617 8.625346 8.791316 + 37 H 5.091918 6.006424 5.949590 7.238965 7.114148 + 38 S 1.805764 2.747801 3.184237 3.898818 4.501516 + 39 C 6.875549 7.989144 7.961251 9.279732 9.201823 + 40 H 7.455872 8.664970 8.735968 9.925447 10.018773 + 41 H 7.420328 8.406096 8.201733 9.747762 9.365666 + 42 H 7.112779 8.214337 8.221316 9.457826 9.437855 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863082 0.000000 + 23 H 4.285406 2.150099 0.000000 + 24 C 3.393217 1.390512 3.394013 0.000000 + 25 H 2.463238 3.389638 4.945884 2.152115 0.000000 + 26 H 4.947946 1.084928 2.471067 2.150678 4.290189 + 27 H 4.288111 2.152097 4.291428 1.084707 2.482328 + 28 C 3.584424 6.559662 5.813997 6.608965 5.981669 + 29 C 3.586954 6.417257 5.539939 6.550671 6.044242 + 30 C 4.787907 7.665658 6.711133 7.797016 7.204505 + 31 C 5.731877 8.826925 7.889632 8.898668 8.145227 + 32 C 5.759310 8.953058 8.102219 8.966368 8.127044 + 33 C 4.787028 7.892777 7.142784 7.889810 7.103180 + 34 H 3.046164 5.803972 5.192133 5.839045 5.302379 + 35 H 5.226866 7.858859 6.851861 8.042582 7.549484 + 36 H 6.697816 9.779848 8.798834 9.859062 9.082509 + 37 H 5.199652 8.226561 7.572508 8.176173 7.347842 + 38 S 2.903376 5.033050 4.168665 5.284751 5.136809 + 39 C 7.101081 10.366390 9.533471 10.336408 9.389494 + 40 H 7.905735 11.073795 10.098890 11.120767 10.254080 + 41 H 7.257558 10.748012 10.103411 10.581393 9.429262 + 42 H 7.409519 10.535803 9.686809 10.531339 9.642134 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482283 0.000000 + 28 C 7.540782 7.615461 0.000000 + 29 C 7.379408 7.584830 1.392465 0.000000 + 30 C 8.609525 8.816935 2.405102 1.394921 0.000000 + 31 C 9.791632 9.905816 2.773722 2.412516 1.388402 + 32 C 9.934563 9.954272 2.429946 2.813900 2.426412 + 33 C 8.872608 8.865830 1.389949 2.408965 2.768573 + 34 H 6.776360 6.827762 1.084512 2.153109 3.392141 + 35 H 8.758028 9.050778 3.391445 2.154794 1.084730 + 36 H 10.732852 10.860604 3.859470 3.390548 2.138831 + 37 H 9.191580 9.108414 2.138944 3.386638 3.854361 + 38 S 5.948621 6.326178 2.799733 1.780820 2.719584 + 39 C 11.350474 11.299609 3.809946 4.318494 3.807788 + 40 H 12.035239 12.110553 4.552099 4.828800 4.061862 + 41 H 11.769825 11.495262 4.300496 4.806214 4.283772 + 42 H 11.495039 11.485385 4.055889 4.827670 4.555844 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.395869 0.000000 + 33 C 2.390617 1.395329 0.000000 + 34 H 3.858175 3.406566 2.146346 0.000000 + 35 H 2.143419 3.402878 3.852967 4.294178 0.000000 + 36 H 1.085854 2.150457 3.379297 4.943934 2.453614 + 37 H 3.378895 2.149098 1.085894 2.455700 4.938675 + 38 S 4.025763 4.592702 4.079633 2.970081 2.832245 + 39 C 2.526294 1.504705 2.525167 4.670810 4.668940 + 40 H 2.697097 2.156340 3.380362 5.486118 4.749095 + 41 H 3.031314 2.151146 3.058030 5.123925 5.103549 + 42 H 3.393436 2.157197 2.681994 4.740908 5.491896 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283070 0.000000 + 38 S 4.857502 4.938189 0.000000 + 39 C 2.731314 2.728095 6.096826 0.000000 + 40 H 2.501649 3.700954 6.569836 1.092481 0.000000 + 41 H 3.136842 3.179318 6.544756 1.095967 1.763949 + 42 H 3.722540 2.472171 6.593983 1.092269 1.773521 + 41 42 + 41 H 0.000000 + 42 H 1.764511 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.931910 -0.920298 3.075803 + 2 6 0 -3.239750 -0.512053 2.837278 + 3 6 0 -3.728534 -0.474048 1.537691 + 4 6 0 -2.932572 -0.834650 0.449486 + 5 6 0 -1.615303 -1.199933 0.716733 + 6 6 0 -1.110161 -1.265477 2.009175 + 7 1 0 -1.544867 -0.968165 4.087756 + 8 1 0 -3.882206 -0.233896 3.665803 + 9 1 0 -4.749524 -0.169192 1.338013 + 10 1 0 -0.087220 -1.572784 2.187553 + 11 53 0 -0.254884 -1.679120 -0.876965 + 12 6 0 -3.545102 -0.878075 -0.955653 + 13 8 0 -2.934446 -1.607446 -1.776141 + 14 8 0 -4.585992 -0.224901 -1.140178 + 15 6 0 1.791487 -1.138785 -0.623617 + 16 6 0 2.269910 -0.175545 0.176539 + 17 6 0 3.750828 0.049261 0.103991 + 18 6 0 4.280323 1.331640 -0.077891 + 19 6 0 4.633047 -1.031745 0.188289 + 20 6 0 5.651350 1.522707 -0.195145 + 21 1 0 3.611790 2.183984 -0.137131 + 22 6 0 6.006631 -0.839658 0.076718 + 23 1 0 4.235509 -2.027757 0.349611 + 24 6 0 6.520976 0.437506 -0.117768 + 25 1 0 6.042442 2.523067 -0.348072 + 26 1 0 6.675310 -1.690924 0.149400 + 27 1 0 7.591710 0.589031 -0.202375 + 28 6 0 0.118978 1.887651 -0.885831 + 29 6 0 0.117026 1.674841 0.490275 + 30 6 0 -0.971289 2.110410 1.246355 + 31 6 0 -2.040966 2.744478 0.628773 + 32 6 0 -2.063440 2.947740 -0.752035 + 33 6 0 -0.967684 2.505181 -1.493926 + 34 1 0 0.955918 1.553060 -1.488944 + 35 1 0 -0.996657 1.935037 2.316513 + 36 1 0 -2.885172 3.065102 1.231762 + 37 1 0 -0.960061 2.643341 -2.570968 + 38 16 0 1.472459 0.923135 1.367235 + 39 6 0 -3.218068 3.648041 -1.415772 + 40 1 0 -4.154949 3.454544 -0.888202 + 41 1 0 -3.061455 4.732755 -1.419207 + 42 1 0 -3.332189 3.329664 -2.454359 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2626314 0.1132706 0.1009329 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.3695590222 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.3325174336 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.3271028570 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.20D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 9.10D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999943 0.010619 -0.000041 -0.000886 Ang= 1.22 deg. + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999892 0.014639 0.000033 -0.001155 Ang= 1.68 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37871427. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 417. + Iteration 1 A*A^-1 deviation from orthogonality is 4.84D-15 for 2536 2327. + Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 417. + Iteration 1 A^-1*A deviation from orthogonality is 7.25D-15 for 3037 2536. + Error on total polarization charges = 0.06426 + SCF Done: E(RwB97XD) = -8316.25186118 A.U. after 15 cycles + NFock= 15 Conv=0.44D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000015729 0.000039361 0.000044474 + 2 6 0.000028903 -0.000003566 0.000058874 + 3 6 0.000006044 -0.000009729 -0.000005920 + 4 6 -0.000035641 -0.000068150 -0.000026363 + 5 6 0.000218556 -0.000048055 0.000031435 + 6 6 -0.000044223 0.000017374 0.000046348 + 7 1 -0.000008913 -0.000001392 0.000005278 + 8 1 0.000007769 0.000002053 -0.000004815 + 9 1 -0.000015366 0.000007557 -0.000016949 + 10 1 -0.000065251 -0.000046270 -0.000079751 + 11 53 -0.000102838 0.000169629 0.000033507 + 12 6 -0.000001320 0.000005783 -0.000065052 + 13 8 0.000044001 0.000052987 0.000132940 + 14 8 -0.000058008 -0.000036575 -0.000064851 + 15 6 0.000046556 -0.000017305 0.000033675 + 16 6 0.000046751 0.000182981 -0.000020389 + 17 6 0.000026978 -0.000067275 -0.000030705 + 18 6 -0.000008828 -0.000003702 -0.000000573 + 19 6 -0.000003773 -0.000028585 0.000001995 + 20 6 -0.000018920 -0.000010314 -0.000020000 + 21 1 0.000000339 0.000013555 -0.000006894 + 22 6 -0.000012506 0.000004436 0.000020097 + 23 1 -0.000035755 0.000020282 -0.000012648 + 24 6 0.000012185 0.000011101 -0.000006167 + 25 1 0.000003872 -0.000005020 0.000004687 + 26 1 0.000005781 0.000006484 0.000001962 + 27 1 -0.000001266 0.000005952 -0.000001826 + 28 6 0.000058494 -0.000275052 -0.000151734 + 29 6 0.000101384 0.000174858 0.000000766 + 30 6 -0.000214975 -0.000162756 -0.000115318 + 31 6 -0.000071058 -0.000115215 -0.000042257 + 32 6 0.000322425 0.000554342 -0.000052133 + 33 6 -0.000083977 -0.000001805 0.000010196 + 34 1 -0.000013308 0.000006157 -0.000027311 + 35 1 -0.000035842 -0.000139672 0.000042926 + 36 1 0.000040759 0.000107022 0.000096440 + 37 1 0.000034627 0.000095235 0.000069161 + 38 16 -0.000057064 -0.000082671 0.000044152 + 39 6 0.000123907 0.000267209 0.000478929 + 40 1 -0.000153758 -0.000151905 -0.000119458 + 41 1 0.000029259 -0.000228692 -0.000107531 + 42 1 -0.000100270 -0.000240650 -0.000179195 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000554342 RMS 0.000108962 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000684070 RMS 0.000109270 + Search for a local minimum. + Step number 89 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 8 10 14 15 70 + 76 79 82 83 85 + 86 87 88 89 + DE= 1.98D-05 DEPred=-1.96D-05 R=-1.01D+00 + Trust test=-1.01D+00 RLast= 5.41D-01 DXMaxT set to 5.00D-02 + ITU= -1 -1 0 1 0 -1 1 1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 0 + ITU= 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 0 -1 + ITU= 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 1 + ITU= 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 1 + ITU= 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00007 0.00249 0.00422 0.00614 0.01064 + Eigenvalues --- 0.01490 0.01637 0.01685 0.01698 0.01746 + Eigenvalues --- 0.01770 0.01829 0.01861 0.01978 0.02082 + Eigenvalues --- 0.02185 0.02234 0.02303 0.02368 0.02397 + Eigenvalues --- 0.02436 0.02506 0.02547 0.02665 0.02687 + Eigenvalues --- 0.02745 0.02782 0.02881 0.02895 0.02935 + Eigenvalues --- 0.02960 0.03030 0.03303 0.04434 0.05693 + Eigenvalues --- 0.06073 0.06406 0.09596 0.10533 0.10672 + Eigenvalues --- 0.10721 0.11154 0.11168 0.11404 0.11518 + Eigenvalues --- 0.11694 0.11849 0.12154 0.12180 0.12231 + Eigenvalues --- 0.12276 0.12461 0.12515 0.12611 0.13650 + Eigenvalues --- 0.13937 0.14907 0.15733 0.16922 0.18107 + Eigenvalues --- 0.18369 0.18752 0.18880 0.18945 0.19266 + Eigenvalues --- 0.19359 0.19476 0.19490 0.20042 0.20583 + Eigenvalues --- 0.21258 0.21722 0.22791 0.24148 0.25420 + Eigenvalues --- 0.27228 0.27950 0.28733 0.29651 0.32436 + Eigenvalues --- 0.32580 0.33360 0.33766 0.34077 0.34772 + Eigenvalues --- 0.35461 0.36041 0.36063 0.36078 0.36112 + Eigenvalues --- 0.36164 0.36229 0.36254 0.36284 0.36379 + Eigenvalues --- 0.36470 0.36517 0.37278 0.37830 0.39791 + Eigenvalues --- 0.41682 0.42282 0.42361 0.42565 0.43072 + Eigenvalues --- 0.46487 0.47312 0.47733 0.47834 0.47877 + Eigenvalues --- 0.48050 0.49667 0.51563 0.51727 0.52472 + Eigenvalues --- 0.54806 0.59683 0.73895 0.83511 2.13225 + Eigenvalue 1 is 6.93D-05 Eigenvector: + D91 D92 D94 D90 D95 + 1 -0.41792 -0.41275 -0.40461 -0.40435 -0.39945 + D93 D77 D76 D31 D29 + 1 -0.39104 -0.05270 -0.04485 -0.03854 0.03672 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 + RFO step: Lambda=-5.92929485D-05. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + RFO-DIIS uses 2 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.27930 0.00000 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.72070 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.03659112 RMS(Int)= 0.00226965 + Iteration 2 RMS(Cart)= 0.00235719 RMS(Int)= 0.00000656 + Iteration 3 RMS(Cart)= 0.00000864 RMS(Int)= 0.00000096 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62801 -0.00001 -0.00006 0.00000 -0.00006 2.62795 + R2 2.62673 0.00006 0.00001 0.00000 0.00001 2.62674 + R3 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 + R4 2.62480 0.00004 0.00004 0.00000 0.00004 2.62484 + R5 2.04979 -0.00001 -0.00003 0.00000 -0.00003 2.04976 + R6 2.63736 0.00001 -0.00002 0.00000 -0.00002 2.63733 + R7 2.04861 0.00002 0.00002 0.00000 0.00002 2.04864 + R8 2.63212 0.00002 0.00016 0.00000 0.00016 2.63228 + R9 2.89782 0.00001 -0.00004 0.00000 -0.00004 2.89778 + R10 2.62520 -0.00002 -0.00011 0.00000 -0.00011 2.62510 + R11 4.06192 0.00006 0.00071 0.00000 0.00071 4.06263 + R12 2.04638 -0.00005 -0.00000 0.00000 -0.00000 2.04638 + R13 4.02817 -0.00001 0.00097 0.00000 0.00097 4.02913 + R14 2.37391 -0.00010 -0.00010 0.00000 -0.00010 2.37381 + R15 2.34824 0.00002 0.00004 0.00000 0.00004 2.34828 + R16 2.53320 -0.00017 0.00007 0.00000 0.00007 2.53326 + R17 2.83391 -0.00004 -0.00025 0.00000 -0.00025 2.83366 + R18 3.41240 -0.00011 0.00004 0.00000 0.00004 3.41244 + R19 2.64423 -0.00001 0.00002 0.00000 0.00002 2.64425 + R20 2.64156 -0.00003 0.00006 0.00000 0.00006 2.64162 + R21 2.62527 -0.00001 0.00003 0.00000 0.00003 2.62530 + R22 2.05010 0.00001 -0.00001 0.00000 -0.00001 2.05009 + R23 2.62942 0.00000 -0.00006 0.00000 -0.00006 2.62937 + R24 2.04937 -0.00000 -0.00001 0.00000 -0.00001 2.04936 + R25 2.63201 -0.00000 -0.00006 0.00000 -0.00006 2.63195 + R26 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 + R27 2.62769 0.00000 0.00006 0.00000 0.00006 2.62774 + R28 2.05022 -0.00000 -0.00000 0.00000 -0.00000 2.05021 + R29 2.04980 0.00000 -0.00000 0.00000 -0.00000 2.04980 + R30 2.63138 0.00003 0.00134 0.00000 0.00134 2.63272 + R31 2.62662 0.00008 -0.00137 0.00000 -0.00137 2.62525 + R32 2.04943 0.00001 0.00004 0.00000 0.00004 2.04947 + R33 2.63602 0.00009 -0.00125 0.00000 -0.00125 2.63477 + R34 3.36526 -0.00006 0.00011 0.00000 0.00011 3.36537 + R35 2.62370 -0.00005 0.00134 0.00000 0.00134 2.62504 + R36 2.04984 0.00012 0.00018 0.00000 0.00018 2.05002 + R37 2.63781 0.00005 -0.00133 0.00000 -0.00133 2.63648 + R38 2.05197 0.00002 -0.00009 0.00000 -0.00009 2.05188 + R39 2.63679 -0.00006 0.00130 0.00000 0.00130 2.63809 + R40 2.84348 -0.00011 0.00004 0.00000 0.00004 2.84352 + R41 2.05204 0.00000 0.00015 0.00000 0.00015 2.05219 + R42 2.06449 0.00015 -0.00021 0.00000 -0.00021 2.06428 + R43 2.07108 -0.00025 -0.00086 0.00000 -0.00086 2.07022 + R44 2.06409 0.00014 0.00103 0.00000 0.00103 2.06512 + A1 2.09122 0.00000 -0.00002 0.00000 -0.00002 2.09120 + A2 2.10438 -0.00002 0.00002 0.00000 0.00002 2.10440 + A3 2.08757 0.00001 0.00000 0.00000 0.00000 2.08757 + A4 2.09376 -0.00002 -0.00010 0.00000 -0.00010 2.09365 + A5 2.09587 0.00001 0.00009 0.00000 0.00009 2.09595 + A6 2.09350 0.00001 0.00002 0.00000 0.00002 2.09352 + A7 2.11972 -0.00001 0.00011 0.00000 0.00011 2.11983 + A8 2.10767 0.00002 0.00002 0.00000 0.00002 2.10769 + A9 2.05576 -0.00001 -0.00013 0.00000 -0.00013 2.05563 + A10 2.04601 0.00004 0.00004 0.00000 0.00004 2.04605 + A11 2.08746 0.00011 -0.00020 0.00000 -0.00020 2.08726 + A12 2.14856 -0.00015 0.00026 0.00000 0.00026 2.14882 + A13 2.13503 -0.00005 -0.00022 0.00000 -0.00022 2.13481 + A14 2.11153 -0.00014 -0.00014 0.00000 -0.00014 2.11139 + A15 2.03660 0.00019 0.00036 0.00000 0.00036 2.03696 + A16 2.07971 0.00003 0.00022 0.00000 0.00022 2.07993 + A17 2.09731 0.00003 -0.00007 0.00000 -0.00007 2.09724 + A18 2.10613 -0.00006 -0.00015 0.00000 -0.00015 2.10598 + A19 2.05213 -0.00014 -0.00047 0.00000 -0.00047 2.05167 + A20 2.00507 -0.00016 0.00007 0.00000 0.00007 2.00515 + A21 2.04404 0.00015 -0.00011 0.00000 -0.00011 2.04393 + A22 2.23367 0.00001 0.00006 0.00000 0.00006 2.23374 + A23 2.20895 -0.00063 -0.00183 0.00000 -0.00183 2.20712 + A24 2.01671 0.00018 0.00033 0.00000 0.00033 2.01704 + A25 2.30929 -0.00060 -0.00157 0.00000 -0.00157 2.30772 + A26 1.95713 0.00042 0.00124 0.00000 0.00124 1.95836 + A27 2.11456 0.00002 0.00006 0.00000 0.00006 2.11462 + A28 2.09948 -0.00005 -0.00000 0.00000 -0.00000 2.09948 + A29 2.06889 0.00003 -0.00007 0.00000 -0.00007 2.06881 + A30 2.10652 -0.00002 0.00002 0.00000 0.00002 2.10654 + A31 2.08742 0.00002 0.00015 0.00000 0.00015 2.08757 + A32 2.08920 0.00000 -0.00017 0.00000 -0.00017 2.08903 + A33 2.10765 -0.00001 0.00003 0.00000 0.00003 2.10768 + A34 2.08044 -0.00003 -0.00016 0.00000 -0.00016 2.08028 + A35 2.09507 0.00004 0.00013 0.00000 0.00013 2.09520 + A36 2.09941 0.00001 0.00006 0.00000 0.00006 2.09947 + A37 2.08802 -0.00000 -0.00005 0.00000 -0.00005 2.08797 + A38 2.09575 -0.00001 -0.00001 0.00000 -0.00001 2.09574 + A39 2.09805 0.00000 0.00004 0.00000 0.00004 2.09809 + A40 2.08833 0.00001 -0.00001 0.00000 -0.00001 2.08833 + A41 2.09678 -0.00001 -0.00004 0.00000 -0.00004 2.09674 + A42 2.08570 -0.00001 -0.00007 0.00000 -0.00007 2.08563 + A43 2.09804 -0.00000 0.00001 0.00000 0.00001 2.09806 + A44 2.09942 0.00001 0.00006 0.00000 0.00006 2.09948 + A45 2.09342 -0.00003 -0.00011 0.00000 -0.00011 2.09332 + A46 2.09846 0.00004 -0.00006 0.00000 -0.00006 2.09840 + A47 2.09105 -0.00001 0.00019 0.00000 0.00019 2.09124 + A48 2.08177 0.00007 0.00030 0.00000 0.00030 2.08207 + A49 2.15329 -0.00016 -0.00153 0.00000 -0.00153 2.15176 + A50 2.04735 0.00009 0.00121 0.00000 0.00121 2.04856 + A51 2.09740 -0.00008 -0.00025 0.00000 -0.00025 2.09714 + A52 2.09729 0.00005 0.00046 0.00000 0.00046 2.09775 + A53 2.08824 0.00003 -0.00019 0.00000 -0.00019 2.08804 + A54 2.11638 0.00002 -0.00003 0.00000 -0.00003 2.11635 + A55 2.07924 -0.00001 -0.00017 0.00000 -0.00017 2.07907 + A56 2.08726 -0.00001 0.00021 0.00000 0.00021 2.08747 + A57 2.05684 0.00007 0.00024 0.00000 0.00024 2.05708 + A58 2.11352 -0.00027 0.00256 0.00000 0.00257 2.11609 + A59 2.11259 0.00021 -0.00267 0.00000 -0.00267 2.10993 + A60 2.12028 -0.00005 -0.00014 0.00000 -0.00014 2.12014 + A61 2.07712 0.00004 0.00046 0.00000 0.00046 2.07758 + A62 2.08578 0.00001 -0.00032 0.00000 -0.00032 2.08546 + A63 1.84236 -0.00068 -0.00184 0.00000 -0.00184 1.84052 + A64 1.94186 -0.00000 -0.00018 0.00000 -0.00018 1.94168 + A65 1.93089 0.00003 0.00223 0.00000 0.00223 1.93311 + A66 1.94329 -0.00016 -0.00249 0.00000 -0.00249 1.94080 + A67 1.87482 0.00010 0.00384 0.00000 0.00384 1.87866 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2.404306 + 18 C 5.502060 8.179165 7.970397 9.066775 3.550376 + 19 C 5.044342 8.258981 7.837473 9.350210 2.955827 + 20 C 6.753117 9.535845 9.271793 10.431181 4.709099 + 21 H 5.515868 7.828153 7.737067 8.605942 3.822216 + 22 C 6.389272 9.607573 9.161531 10.681598 4.282365 + 23 H 4.667555 7.971823 7.488410 9.126359 2.773898 + 24 C 7.139607 10.186855 9.813177 11.176040 5.010945 + 25 H 7.589506 10.192182 9.981563 11.009837 5.618961 + 26 H 7.005951 10.312074 9.799822 11.430627 4.973729 + 27 H 8.196103 11.259085 10.865672 12.243568 6.066812 + 28 C 3.591021 4.605162 4.728887 5.180324 3.469043 + 29 C 3.633480 4.685966 5.008776 5.322881 3.455201 + 30 C 4.383479 4.491245 5.147274 4.895743 4.648287 + 31 C 4.985022 4.205890 5.019903 4.267667 5.589764 + 32 C 4.960658 4.105911 4.733263 4.073820 5.613991 + 33 C 4.291587 4.305431 4.570513 4.569919 4.651685 + 34 H 3.521954 5.168722 5.037627 5.858335 2.956466 + 35 H 4.854889 4.972762 5.709669 5.391533 5.075417 + 36 H 5.798397 4.520961 5.516444 4.357737 6.546707 + 37 H 4.707040 4.691758 4.772297 4.880974 5.068879 + 38 S 3.841313 5.807661 5.965255 6.649518 2.882961 + 39 C 6.103889 4.551508 5.248752 4.111832 6.964100 + 40 H 6.507079 4.472731 5.369561 3.821840 7.556057 + 41 H 6.976087 5.640146 6.299026 5.197167 7.613274 + 42 H 6.012960 4.345078 4.868481 3.856580 7.011688 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499509 0.000000 + 18 C 2.525431 1.399277 0.000000 + 19 C 2.513402 1.397883 2.404325 0.000000 + 20 C 3.802076 2.423359 1.389247 2.776505 0.000000 + 21 H 2.732637 2.152893 1.084861 3.389711 2.144770 + 22 C 3.796466 2.424805 2.778203 1.391401 2.404298 + 23 H 2.706129 2.146841 3.386715 1.084474 3.860934 + 24 C 4.305059 2.806090 2.412820 2.411802 1.392770 + 25 H 4.667861 3.402301 2.144176 3.861409 1.084924 + 26 H 4.658700 3.403384 3.863066 2.146330 3.390315 + 27 H 5.389719 3.890793 3.395935 3.396097 2.153301 + 28 C 3.162726 4.183135 4.266186 5.476226 5.576596 + 29 C 2.854154 3.997571 4.213402 5.272347 5.576418 + 30 C 4.104212 5.276549 5.472436 6.511212 6.805162 + 31 C 5.222781 6.407604 6.514700 7.678934 7.831891 + 32 C 5.418189 6.547794 6.575394 7.840816 7.858537 + 33 C 4.520282 5.546838 5.550832 6.826562 6.804171 + 34 H 2.736714 3.542343 3.603574 4.789146 4.853405 + 35 H 4.435475 5.568733 5.831062 6.712772 7.126078 + 36 H 6.175943 7.374592 7.488204 8.624335 8.793269 + 37 H 5.090227 5.997736 5.936397 7.229495 7.097162 + 38 S 1.805785 2.748843 3.183835 3.901593 4.501985 + 39 C 6.869819 7.982682 7.956102 9.271678 9.195863 + 40 H 7.473388 8.671721 8.726260 9.939165 10.003976 + 41 H 7.391373 8.368208 8.160476 9.706460 9.318212 + 42 H 7.103101 8.223018 8.255901 9.456768 9.481440 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863046 0.000000 + 23 H 4.285417 2.150143 0.000000 + 24 C 3.393153 1.390542 3.394081 0.000000 + 25 H 2.463043 3.389601 4.945839 2.152081 0.000000 + 26 H 4.947909 1.084927 2.471146 2.150681 4.290150 + 27 H 4.288010 2.152157 4.291527 1.084705 2.482299 + 28 C 3.575042 6.551609 5.810199 6.598931 5.969911 + 29 C 3.584084 6.415833 5.539036 6.548876 6.041732 + 30 C 4.788708 7.666578 6.709711 7.799024 7.207252 + 31 C 5.731253 8.825651 7.887014 8.898160 8.145492 + 32 C 5.754376 8.946682 8.097307 8.959549 8.120303 + 33 C 4.777362 7.882540 7.136949 7.877651 7.089717 + 34 H 3.030956 5.791829 5.187611 5.823272 5.283462 + 35 H 5.231562 7.864316 6.852483 8.050146 7.558274 + 36 H 6.698685 9.780254 8.796636 9.860820 9.085449 + 37 H 5.187019 8.213016 7.566060 8.159353 7.328611 + 38 S 2.901100 5.035868 4.171989 5.286670 5.136506 + 39 C 7.098033 10.357810 9.524754 10.328785 9.384445 + 40 H 7.887269 11.080289 10.123183 11.114478 10.228740 + 41 H 7.220140 10.700715 10.065289 10.531325 9.380360 + 42 H 7.456869 10.546895 9.668619 10.562518 9.701782 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482332 0.000000 + 28 C 7.533114 7.604665 0.000000 + 29 C 7.378271 7.583060 1.393174 0.000000 + 30 C 8.610517 8.819590 2.405359 1.394262 0.000000 + 31 C 9.790336 9.905690 2.773828 2.412384 1.389112 + 32 C 9.928074 9.947015 2.429819 2.813580 2.426397 + 33 C 8.862468 8.852589 1.389222 2.408877 2.768822 + 34 H 6.764997 6.810802 1.084533 2.153728 3.392225 + 35 H 8.763582 9.059634 3.392003 2.154554 1.084823 + 36 H 10.733251 10.863132 3.859535 3.390254 2.139326 + 37 H 9.178114 9.089669 2.138644 3.386964 3.854703 + 38 S 5.952035 6.328210 2.799252 1.780876 2.720078 + 39 C 11.341045 11.291684 3.808562 4.318273 3.809175 + 40 H 12.046323 12.100632 4.567231 4.826828 4.041375 + 41 H 11.721227 11.442066 4.259279 4.812317 4.335831 + 42 H 11.499427 11.522609 4.074756 4.822693 4.531083 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.395168 0.000000 + 33 C 2.390778 1.396016 0.000000 + 34 H 3.858305 3.406674 2.145826 0.000000 + 35 H 2.144016 3.402759 3.853305 4.294575 0.000000 + 36 H 1.085808 2.149920 3.379569 4.944025 2.454012 + 37 H 3.378852 2.149583 1.085974 2.455638 4.939114 + 38 S 4.026591 4.592485 4.078743 2.968823 2.833818 + 39 C 2.527537 1.504726 2.523875 4.669116 4.670647 + 40 H 2.666624 2.156147 3.403013 5.509697 4.718906 + 41 H 3.098743 2.152421 2.996086 5.059747 5.178541 + 42 H 3.362894 2.155861 2.714182 4.772015 5.456127 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283091 0.000000 + 38 S 4.858494 4.937424 0.000000 + 39 C 2.733707 2.725227 6.096881 0.000000 + 40 H 2.445389 3.738684 6.566295 1.092369 0.000000 + 41 H 3.248613 3.066400 6.554238 1.095514 1.765979 + 42 H 3.675207 2.537359 6.588310 1.092815 1.772196 + 41 42 + 41 H 0.000000 + 42 H 1.764150 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.927237 -0.982579 3.068223 + 2 6 0 -3.236211 -0.571313 2.841592 + 3 6 0 -3.728071 -0.506357 1.544214 + 4 6 0 -2.934200 -0.842349 0.446659 + 5 6 0 -1.615953 -1.212254 0.702943 + 6 6 0 -1.107881 -1.304588 1.992536 + 7 1 0 -1.537592 -1.051242 4.077977 + 8 1 0 -3.877055 -0.311634 3.677314 + 9 1 0 -4.749846 -0.198451 1.353361 + 10 1 0 -0.084268 -1.614711 2.161954 + 11 53 0 -0.259640 -1.658617 -0.904240 + 12 6 0 -3.549257 -0.852468 -0.957987 + 13 8 0 -2.938668 -1.560014 -1.797342 + 14 8 0 -4.591430 -0.196471 -1.124541 + 15 6 0 1.789143 -1.130149 -0.641244 + 16 6 0 2.268529 -0.180881 0.174931 + 17 6 0 3.749671 0.043137 0.107368 + 18 6 0 4.281201 1.328139 -0.048258 + 19 6 0 4.630265 -1.040745 0.169279 + 20 6 0 5.652523 1.519396 -0.161852 + 21 1 0 3.614157 2.182675 -0.090011 + 22 6 0 6.004093 -0.848568 0.061293 + 23 1 0 4.231069 -2.039183 0.310161 + 24 6 0 6.520467 0.431517 -0.107074 + 25 1 0 6.045138 2.522086 -0.294243 + 26 1 0 6.671443 -1.702197 0.116312 + 27 1 0 7.591415 0.583085 -0.188826 + 28 6 0 0.133645 1.910529 -0.860009 + 29 6 0 0.118855 1.666230 0.511498 + 30 6 0 -0.977255 2.081352 1.266601 + 31 6 0 -2.042434 2.728466 0.653193 + 32 6 0 -2.051874 2.963377 -0.722023 + 33 6 0 -0.947432 2.540385 -1.463742 + 34 1 0 0.977168 1.591450 -1.462395 + 35 1 0 -1.013084 1.880891 2.332140 + 36 1 0 -2.892493 3.034481 1.255465 + 37 1 0 -0.929464 2.705055 -2.537009 + 38 16 0 1.469415 0.898441 1.382134 + 39 6 0 -3.205160 3.665796 -1.385905 + 40 1 0 -4.116575 3.580948 -0.789755 + 41 1 0 -2.989343 4.732361 -1.512442 + 42 1 0 -3.402166 3.251472 -2.377756 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2627088 0.1132085 0.1010658 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.7425484715 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.7055239046 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.7001088427 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.20D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 9.06D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999971 -0.007619 0.000030 0.000636 Ang= -0.88 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37743627. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3537. + Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3547 2043. + Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3527. + Iteration 1 A^-1*A deviation from orthogonality is 6.79D-15 for 2852 2528. + Error on total polarization charges = 0.06428 + SCF Done: E(RwB97XD) = -8316.25188719 A.U. after 15 cycles + NFock= 15 Conv=0.25D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000013040 0.000012316 0.000022329 + 2 6 0.000009605 -0.000006921 0.000016940 + 3 6 0.000013543 0.000010511 0.000010639 + 4 6 -0.000008023 -0.000046166 -0.000016659 + 5 6 0.000048796 -0.000014363 -0.000024550 + 6 6 0.000012884 0.000021289 -0.000023852 + 7 1 -0.000003398 0.000000070 0.000005789 + 8 1 0.000003896 0.000003111 0.000003067 + 9 1 0.000002741 0.000013012 -0.000007177 + 10 1 -0.000026438 -0.000011052 -0.000030146 + 11 53 -0.000047258 0.000003533 0.000052100 + 12 6 -0.000022025 -0.000010091 -0.000004566 + 13 8 0.000015468 0.000001235 0.000053031 + 14 8 0.000000219 -0.000028077 -0.000023786 + 15 6 -0.000015774 -0.000006112 -0.000030850 + 16 6 0.000038064 0.000068203 0.000027586 + 17 6 0.000015231 -0.000035002 -0.000018444 + 18 6 -0.000005303 0.000008294 -0.000001774 + 19 6 -0.000002032 -0.000010099 0.000003183 + 20 6 -0.000007511 -0.000002675 -0.000006952 + 21 1 -0.000003348 -0.000000939 0.000000523 + 22 6 0.000000193 -0.000007942 0.000016372 + 23 1 -0.000013264 0.000003187 -0.000009790 + 24 6 -0.000001264 0.000010307 -0.000007467 + 25 1 0.000002381 0.000000534 0.000000213 + 26 1 0.000001339 0.000001446 -0.000000891 + 27 1 0.000000103 0.000001556 -0.000002249 + 28 6 0.000016907 -0.000002897 0.000001296 + 29 6 0.000031082 0.000027804 -0.000006678 + 30 6 -0.000023725 -0.000042461 -0.000020377 + 31 6 -0.000026821 0.000040639 -0.000027815 + 32 6 0.000009037 0.000095589 0.000009745 + 33 6 -0.000000704 0.000012460 -0.000011498 + 34 1 0.000010186 0.000006784 -0.000000164 + 35 1 -0.000002241 -0.000016795 0.000012409 + 36 1 0.000007175 0.000018920 0.000006962 + 37 1 0.000002881 0.000013483 0.000008466 + 38 16 -0.000026773 -0.000029867 0.000028533 + 39 6 0.000036720 0.000019020 0.000077723 + 40 1 -0.000022158 -0.000043354 -0.000021348 + 41 1 0.000021955 -0.000043411 -0.000022602 + 42 1 -0.000029304 -0.000035079 -0.000037272 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000095589 RMS 0.000023541 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000219118 RMS 0.000037560 + Search for a local minimum. + Step number 90 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 17 60 63 67 66 + 64 69 70 71 72 + 73 74 75 76 77 + 78 79 80 81 82 + 83 84 85 86 87 + 88 89 90 + DE= -2.60D-05 DEPred=-2.91D-05 R= 8.94D-01 + TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 8.4090D-02 1.1459D+00 + Trust test= 8.94D-01 RLast= 3.82D-01 DXMaxT set to 8.41D-02 + ITU= 1 -1 -1 0 1 0 -1 1 1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 + ITU= 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 0 + ITU= -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 -1 + ITU= 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 0 + ITU= 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00013 0.00337 0.00477 0.00664 0.01167 + Eigenvalues --- 0.01386 0.01560 0.01668 0.01693 0.01737 + Eigenvalues --- 0.01768 0.01812 0.01857 0.02056 0.02130 + Eigenvalues --- 0.02183 0.02229 0.02272 0.02370 0.02374 + Eigenvalues --- 0.02407 0.02484 0.02547 0.02662 0.02713 + Eigenvalues --- 0.02718 0.02757 0.02807 0.02898 0.02915 + Eigenvalues --- 0.02975 0.03047 0.03483 0.04710 0.05554 + Eigenvalues --- 0.05718 0.07032 0.10368 0.10545 0.10705 + Eigenvalues --- 0.11084 0.11151 0.11335 0.11458 0.11594 + Eigenvalues --- 0.11785 0.11854 0.12139 0.12210 0.12233 + Eigenvalues --- 0.12338 0.12473 0.12576 0.12722 0.13784 + Eigenvalues --- 0.14115 0.15515 0.15951 0.16947 0.18287 + Eigenvalues --- 0.18714 0.18842 0.18900 0.19233 0.19305 + Eigenvalues --- 0.19366 0.19470 0.19499 0.20111 0.20692 + Eigenvalues --- 0.21372 0.21820 0.22758 0.24111 0.25544 + Eigenvalues --- 0.26863 0.28053 0.28905 0.30644 0.32187 + Eigenvalues --- 0.33016 0.33337 0.33652 0.34051 0.34749 + Eigenvalues --- 0.35512 0.36033 0.36050 0.36082 0.36116 + Eigenvalues --- 0.36161 0.36241 0.36257 0.36297 0.36346 + Eigenvalues --- 0.36440 0.36513 0.37110 0.38365 0.39572 + Eigenvalues --- 0.41565 0.42291 0.42422 0.42570 0.42968 + Eigenvalues --- 0.45548 0.47317 0.47738 0.47791 0.47846 + Eigenvalues --- 0.48045 0.49735 0.51561 0.51702 0.52274 + Eigenvalues --- 0.54883 0.59504 0.73127 0.83341 2.34592 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 + RFO step: Lambda=-5.14719408D-06. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 10 + DidBck=T Rises=F RFO-DIIS coefs: 0.10380 -0.04561 2.94180 -2.00000 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.02477802 RMS(Int)= 0.00051643 + Iteration 2 RMS(Cart)= 0.00054493 RMS(Int)= 0.00000034 + Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000010 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62795 -0.00001 -0.00008 -0.00001 -0.00009 2.62787 + R2 2.62674 0.00003 0.00005 0.00002 0.00007 2.62681 + R3 2.04941 0.00000 0.00000 -0.00001 -0.00000 2.04941 + R4 2.62484 0.00001 0.00003 0.00001 0.00004 2.62488 + R5 2.04976 -0.00000 -0.00001 -0.00001 -0.00001 2.04975 + R6 2.63733 -0.00001 -0.00004 -0.00007 -0.00011 2.63723 + R7 2.04864 0.00000 0.00004 -0.00005 -0.00001 2.04863 + R8 2.63228 -0.00001 -0.00003 -0.00001 -0.00003 2.63224 + R9 2.89778 -0.00003 -0.00022 0.00003 -0.00019 2.89758 + R10 2.62510 -0.00004 -0.00030 0.00008 -0.00022 2.62487 + R11 4.06263 -0.00004 -0.00062 0.00047 -0.00015 4.06248 + R12 2.04638 -0.00002 -0.00010 0.00004 -0.00006 2.04632 + R13 4.02913 0.00003 0.00141 0.00006 0.00147 4.03060 + R14 2.37381 -0.00004 -0.00014 0.00012 -0.00001 2.37380 + R15 2.34828 -0.00002 0.00007 -0.00011 -0.00004 2.34824 + R16 2.53326 0.00005 0.00014 0.00014 0.00028 2.53354 + R17 2.83366 -0.00002 -0.00028 0.00002 -0.00026 2.83340 + R18 3.41244 0.00001 -0.00033 0.00039 0.00006 3.41250 + R19 2.64425 -0.00000 0.00002 0.00004 0.00006 2.64431 + R20 2.64162 -0.00001 -0.00003 0.00013 0.00010 2.64171 + R21 2.62530 -0.00000 -0.00002 0.00005 0.00002 2.62532 + R22 2.05009 0.00000 0.00000 -0.00003 -0.00003 2.05006 + R23 2.62937 0.00000 -0.00001 -0.00005 -0.00006 2.62931 + R24 2.04936 0.00000 0.00002 -0.00001 0.00000 2.04936 + R25 2.63195 0.00000 -0.00002 -0.00004 -0.00006 2.63190 + R26 2.05021 0.00000 0.00000 0.00000 0.00001 2.05022 + R27 2.62774 0.00001 0.00004 0.00001 0.00005 2.62780 + R28 2.05021 0.00000 -0.00001 0.00000 -0.00000 2.05021 + R29 2.04980 0.00000 -0.00000 0.00000 -0.00000 2.04979 + R30 2.63272 0.00002 0.00090 -0.00002 0.00088 2.63360 + R31 2.62525 0.00002 -0.00089 0.00002 -0.00087 2.62438 + R32 2.04947 0.00001 0.00007 -0.00004 0.00003 2.04950 + R33 2.63477 0.00001 -0.00074 -0.00007 -0.00081 2.63397 + R34 3.36537 -0.00000 0.00016 0.00012 0.00028 3.36565 + R35 2.62504 0.00002 0.00093 0.00000 0.00093 2.62597 + R36 2.05002 0.00002 0.00019 -0.00008 0.00010 2.05012 + R37 2.63648 -0.00002 -0.00097 0.00004 -0.00093 2.63555 + R38 2.05188 -0.00000 -0.00007 0.00001 -0.00007 2.05181 + R39 2.63809 0.00000 0.00086 0.00006 0.00092 2.63901 + R40 2.84352 -0.00006 -0.00016 -0.00002 -0.00018 2.84334 + R41 2.05219 0.00000 0.00008 -0.00000 0.00008 2.05227 + R42 2.06428 0.00003 -0.00013 -0.00004 -0.00017 2.06411 + R43 2.07022 -0.00004 -0.00037 0.00004 -0.00033 2.06989 + R44 2.06512 0.00004 0.00053 0.00002 0.00056 2.06568 + A1 2.09120 -0.00000 -0.00007 0.00004 -0.00003 2.09117 + A2 2.10440 -0.00000 -0.00002 0.00003 0.00001 2.10441 + A3 2.08757 0.00001 0.00009 -0.00007 0.00002 2.08759 + A4 2.09365 -0.00001 -0.00010 0.00007 -0.00003 2.09362 + A5 2.09595 0.00000 0.00008 -0.00002 0.00006 2.09601 + A6 2.09352 0.00001 0.00002 -0.00005 -0.00002 2.09350 + A7 2.11983 0.00000 0.00013 -0.00008 0.00006 2.11989 + A8 2.10769 0.00001 0.00010 -0.00002 0.00007 2.10777 + A9 2.05563 -0.00001 -0.00023 0.00010 -0.00013 2.05550 + A10 2.04605 0.00001 -0.00009 0.00001 -0.00007 2.04598 + A11 2.08726 0.00003 -0.00004 0.00010 0.00006 2.08733 + A12 2.14882 -0.00004 0.00022 -0.00009 0.00013 2.14895 + A13 2.13481 -0.00001 0.00000 0.00008 0.00009 2.13490 + A14 2.11139 0.00004 0.00009 -0.00010 -0.00001 2.11139 + A15 2.03696 -0.00003 -0.00009 0.00001 -0.00008 2.03688 + A16 2.07993 0.00001 0.00014 -0.00014 0.00000 2.07993 + A17 2.09724 0.00002 -0.00016 0.00001 -0.00015 2.09709 + A18 2.10598 -0.00003 0.00001 0.00013 0.00015 2.10612 + A19 2.05167 -0.00004 -0.00049 -0.00032 -0.00081 2.05085 + A20 2.00515 -0.00007 0.00009 -0.00004 0.00005 2.00520 + A21 2.04393 0.00005 -0.00047 0.00029 -0.00018 2.04375 + A22 2.23374 0.00001 0.00042 -0.00026 0.00016 2.23389 + A23 2.20712 0.00007 -0.00192 -0.00054 -0.00246 2.20466 + A24 2.01704 -0.00002 -0.00007 0.00055 0.00048 2.01753 + A25 2.30772 -0.00003 -0.00120 -0.00059 -0.00178 2.30594 + A26 1.95836 0.00006 0.00127 0.00003 0.00130 1.95967 + A27 2.11462 0.00000 -0.00019 0.00024 0.00006 2.11468 + A28 2.09948 -0.00002 0.00006 -0.00001 0.00005 2.09953 + A29 2.06881 0.00002 0.00012 -0.00023 -0.00011 2.06870 + A30 2.10654 -0.00001 -0.00008 0.00012 0.00005 2.10659 + A31 2.08757 0.00000 0.00008 0.00001 0.00009 2.08766 + A32 2.08903 0.00001 -0.00001 -0.00013 -0.00014 2.08889 + A33 2.10768 -0.00001 -0.00008 0.00012 0.00004 2.10772 + A34 2.08028 -0.00001 -0.00015 0.00014 -0.00001 2.08028 + A35 2.09520 0.00002 0.00023 -0.00026 -0.00003 2.09516 + A36 2.09947 0.00000 0.00001 0.00002 0.00003 2.09950 + A37 2.08797 0.00000 0.00003 -0.00007 -0.00004 2.08793 + A38 2.09574 -0.00000 -0.00004 0.00004 0.00001 2.09575 + A39 2.09809 -0.00000 0.00000 0.00004 0.00004 2.09814 + A40 2.08833 0.00000 0.00003 -0.00008 -0.00005 2.08828 + A41 2.09674 -0.00000 -0.00003 0.00003 0.00001 2.09675 + A42 2.08563 0.00000 0.00003 -0.00007 -0.00005 2.08558 + A43 2.09806 -0.00000 -0.00002 0.00005 0.00003 2.09808 + A44 2.09948 -0.00000 -0.00000 0.00002 0.00002 2.09950 + A45 2.09332 0.00001 -0.00000 0.00002 0.00002 2.09334 + A46 2.09840 -0.00001 -0.00017 0.00009 -0.00008 2.09831 + A47 2.09124 -0.00000 0.00017 -0.00011 0.00006 2.09130 + A48 2.08207 0.00000 0.00022 -0.00013 0.00009 2.08216 + A49 2.15176 -0.00006 -0.00115 -0.00001 -0.00117 2.15059 + A50 2.04856 0.00006 0.00093 0.00013 0.00106 2.04961 + A51 2.09714 -0.00002 -0.00034 0.00020 -0.00014 2.09701 + A52 2.09775 0.00001 0.00063 -0.00034 0.00029 2.09803 + A53 2.08804 0.00001 -0.00029 0.00013 -0.00016 2.08789 + A54 2.11635 0.00002 0.00012 -0.00009 0.00004 2.11639 + A55 2.07907 -0.00001 -0.00017 0.00008 -0.00009 2.07898 + A56 2.08747 -0.00001 0.00005 -0.00000 0.00004 2.08752 + A57 2.05708 0.00001 0.00017 -0.00007 0.00010 2.05718 + A58 2.11609 -0.00007 0.00148 -0.00010 0.00138 2.11748 + A59 2.10993 0.00006 -0.00160 0.00015 -0.00145 2.10848 + A60 2.12014 -0.00002 -0.00018 0.00006 -0.00012 2.12002 + A61 2.07758 0.00001 0.00036 -0.00012 0.00025 2.07783 + A62 2.08546 0.00001 -0.00018 0.00005 -0.00013 2.08533 + A63 1.84052 -0.00016 -0.00158 -0.00009 -0.00166 1.83885 + A64 1.94168 -0.00002 -0.00002 0.00003 0.00001 1.94169 + A65 1.93311 -0.00002 0.00069 -0.00013 0.00056 1.93367 + A66 1.94080 -0.00001 -0.00097 0.00015 -0.00082 1.93998 + A67 1.87866 0.00004 0.00193 -0.00000 0.00193 1.88059 + A68 1.89174 -0.00002 -0.00101 0.00007 -0.00095 1.89079 + A69 1.87528 0.00003 -0.00058 -0.00012 -0.00069 1.87459 + D1 0.01997 0.00001 -0.00071 0.00014 -0.00057 0.01940 + D2 -3.13337 0.00000 -0.00040 0.00030 -0.00010 -3.13347 + D3 -3.12547 0.00001 -0.00015 -0.00015 -0.00030 -3.12578 + D4 0.00438 0.00000 0.00016 0.00001 0.00017 0.00454 + D5 -0.00279 0.00001 0.00092 -0.00064 0.00028 -0.00251 + D6 3.12951 0.00001 0.00044 -0.00046 -0.00003 3.12949 + D7 -3.14057 0.00001 0.00037 -0.00035 0.00002 -3.14055 + D8 -0.00827 0.00001 -0.00011 -0.00018 -0.00029 -0.00856 + D9 -0.00374 -0.00001 -0.00025 0.00070 0.00046 -0.00329 + D10 3.12928 -0.00001 0.00057 0.00018 0.00075 3.13003 + D11 -3.13361 -0.00000 -0.00056 0.00054 -0.00002 -3.13362 + D12 -0.00058 -0.00000 0.00026 0.00001 0.00028 -0.00031 + D13 -0.02872 -0.00001 0.00094 -0.00099 -0.00005 -0.02876 + D14 3.06526 -0.00002 0.00310 -0.00048 0.00262 3.06788 + D15 3.12120 -0.00001 0.00014 -0.00048 -0.00033 3.12086 + D16 -0.06801 -0.00002 0.00230 0.00003 0.00233 -0.06568 + D17 0.04676 0.00002 -0.00072 0.00048 -0.00024 0.04651 + D18 -3.08799 0.00001 -0.00080 0.00023 -0.00057 -3.08856 + D19 -3.04540 0.00003 -0.00295 -0.00006 -0.00301 -3.04841 + D20 0.10304 0.00002 -0.00303 -0.00031 -0.00334 0.09970 + D21 -2.75220 -0.00002 -0.00097 -0.00023 -0.00121 -2.75341 + D22 0.36242 -0.00002 0.00030 -0.00062 -0.00033 0.36210 + D23 0.33884 -0.00002 0.00131 0.00031 0.00162 0.34046 + D24 -2.82972 -0.00003 0.00258 -0.00008 0.00250 -2.82722 + D25 -0.03164 -0.00003 -0.00021 0.00033 0.00012 -0.03152 + D26 3.11928 -0.00002 0.00028 0.00015 0.00044 3.11972 + D27 3.10338 -0.00002 -0.00013 0.00057 0.00044 3.10382 + D28 -0.02888 -0.00002 0.00036 0.00039 0.00076 -0.02812 + D29 2.54349 0.00009 0.00405 -0.00027 0.00378 2.54727 + D30 -0.59162 0.00008 0.00397 -0.00050 0.00347 -0.58816 + D31 -0.41885 -0.00013 -0.00660 -0.00181 -0.00842 -0.42726 + D32 -3.07995 -0.00022 0.00002 0.00014 0.00016 -3.07979 + D33 0.07426 -0.00018 -0.00066 0.00041 -0.00025 0.07402 + D34 2.26710 0.00002 0.00113 0.00486 0.00598 2.27309 + D35 -0.84925 0.00002 0.00157 0.00440 0.00598 -0.84327 + D36 -0.88459 -0.00001 0.00165 0.00464 0.00629 -0.87830 + D37 2.28225 -0.00001 0.00210 0.00419 0.00628 2.28853 + D38 -0.90190 -0.00018 -0.00103 -0.00201 -0.00304 -0.90494 + D39 2.25199 -0.00015 -0.00168 -0.00175 -0.00344 2.24856 + D40 -3.09766 -0.00000 0.00049 -0.00051 -0.00002 -3.09767 + D41 0.03374 0.00000 0.00037 -0.00031 0.00006 0.03380 + D42 0.01913 0.00000 0.00005 -0.00006 -0.00001 0.01912 + D43 -3.13266 0.00000 -0.00006 0.00014 0.00007 -3.13259 + D44 3.10274 0.00000 -0.00032 0.00027 -0.00006 3.10269 + D45 -0.04630 0.00001 0.00009 -0.00027 -0.00018 -0.04647 + D46 -0.01426 0.00000 0.00011 -0.00018 -0.00007 -0.01433 + D47 3.11988 0.00001 0.00053 -0.00072 -0.00019 3.11970 + D48 -0.01260 -0.00000 -0.00006 0.00016 0.00010 -0.01250 + D49 3.12842 0.00000 -0.00003 0.00013 0.00010 3.12852 + D50 3.13919 -0.00000 0.00006 -0.00004 0.00002 3.13921 + D51 -0.00297 0.00000 0.00008 -0.00006 0.00002 -0.00295 + D52 0.00284 -0.00000 -0.00027 0.00032 0.00005 0.00288 + D53 3.13675 0.00000 0.00006 -0.00008 -0.00002 3.13673 + D54 -3.13125 -0.00001 -0.00069 0.00086 0.00017 -3.13108 + D55 0.00267 -0.00000 -0.00036 0.00045 0.00010 0.00277 + D56 0.00081 -0.00000 -0.00010 -0.00002 -0.00012 0.00069 + D57 -3.13398 0.00000 -0.00002 0.00006 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-2.42880 + D93 2.75385 -0.00003 0.06667 0.01179 0.07846 2.83231 + D94 -1.44057 -0.00001 0.06955 0.01172 0.08127 -1.35931 + D95 0.64335 0.00001 0.06864 0.01159 0.08023 0.72358 + Item Value Threshold Converged? + Maximum Force 0.000219 0.000450 YES + RMS Force 0.000038 0.000300 YES + Maximum Displacement 0.160306 0.001800 NO + RMS Displacement 0.024773 0.001200 NO + Predicted change in Energy=-1.614198D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.456311 -2.876299 2.220952 + 2 6 0 -2.805328 -2.548610 2.301945 + 3 6 0 -3.427226 -1.903192 1.240782 + 4 6 0 -2.726700 -1.566276 0.081756 + 5 6 0 -1.368296 -1.872425 0.046475 + 6 6 0 -0.729206 -2.535526 1.086304 + 7 1 0 -0.964226 -3.393266 3.037491 + 8 1 0 -3.375170 -2.805650 3.188365 + 9 1 0 -4.480659 -1.651153 1.285558 + 10 1 0 0.324197 -2.778046 1.022114 + 11 53 0 -0.153113 -1.320126 -1.638699 + 12 6 0 -3.476078 -0.942501 -1.101654 + 13 8 0 -2.907990 -1.071787 -2.214535 + 14 8 0 -4.568770 -0.402918 -0.858722 + 15 6 0 1.875584 -0.783771 -1.256628 + 16 6 0 2.368469 -0.312748 -0.102218 + 17 6 0 3.819170 0.065568 -0.123684 + 18 6 0 4.251273 1.305790 0.359230 + 19 6 0 4.768467 -0.810160 -0.658621 + 20 6 0 5.590711 1.667397 0.287185 + 21 1 0 3.530766 1.995590 0.785764 + 22 6 0 6.110808 -0.450228 -0.725554 + 23 1 0 4.448478 -1.782344 -1.017163 + 24 6 0 6.526907 0.790520 -0.255351 + 25 1 0 5.904763 2.638265 0.655771 + 26 1 0 6.832939 -1.145749 -1.140093 + 27 1 0 7.573473 1.071362 -0.304465 + 28 6 0 0.029765 1.801502 0.147386 + 29 6 0 0.147593 0.906108 1.208809 + 30 6 0 -0.905602 0.777317 2.112673 + 31 6 0 -2.060332 1.533305 1.951172 + 32 6 0 -2.202203 2.418719 0.882980 + 33 6 0 -1.138091 2.535521 -0.013816 + 34 1 0 0.838957 1.911752 -0.566262 + 35 1 0 -0.837821 0.070211 2.932652 + 36 1 0 -2.874861 1.411446 2.658698 + 37 1 0 -1.222232 3.214105 -0.857541 + 38 16 0 1.616758 -0.051751 1.518825 + 39 6 0 -3.453494 3.235017 0.704533 + 40 1 0 -4.284262 2.816405 1.276950 + 41 1 0 -3.298176 4.264294 1.045468 + 42 1 0 -3.748573 3.279885 -0.347039 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390606 0.000000 + 3 C 2.406694 1.389024 0.000000 + 4 C 2.811798 2.429075 1.395561 0.000000 + 5 C 2.396635 2.758521 2.380443 1.392923 0.000000 + 6 C 1.390048 2.405876 2.775432 2.436913 1.389023 + 7 H 1.084499 2.155023 3.393354 3.896226 3.379705 + 8 H 2.150093 1.084679 2.147142 3.406990 3.843166 + 9 H 3.394499 2.155274 1.084089 2.129017 3.357245 + 10 H 2.148738 3.388884 3.858284 3.414767 2.153265 + 11 I 4.360838 4.906332 4.399000 3.105464 2.149771 + 12 C 4.342665 3.822823 2.532256 1.533336 2.574044 + 13 O 5.003716 4.752908 3.591665 2.355915 2.850235 + 14 O 5.028856 4.207557 2.821677 2.372998 3.636188 + 15 C 5.251072 6.139140 5.967408 4.856399 3.661421 + 16 C 5.157311 6.127582 6.158186 5.250327 4.051928 + 17 C 6.479398 7.523402 7.632041 6.749336 5.540269 + 18 C 7.316583 8.272011 8.368635 7.551018 6.463623 + 19 C 7.163011 8.315619 8.483621 7.569504 6.267808 + 20 C 8.604949 9.608717 9.745853 8.926263 7.811277 + 21 H 7.118006 7.943214 7.988817 7.234529 6.285611 + 22 C 8.475200 9.647095 9.846405 8.944209 7.652168 + 23 H 6.822658 8.013822 8.193878 7.262058 5.913907 + 24 C 9.127399 10.236218 10.420138 9.554966 8.337662 + 25 H 9.329824 10.270309 10.394859 9.618202 8.579916 + 26 H 9.110603 10.330142 10.559985 9.646578 8.318429 + 27 H 10.173434 11.296773 11.500050 10.639543 9.420418 + 28 C 5.328218 5.621685 5.183730 4.352508 3.932237 + 29 C 4.231258 4.674373 4.546705 3.955312 3.371822 + 30 C 3.696473 3.834915 3.782051 3.596310 3.391813 + 31 C 4.458949 4.164143 3.765974 3.680511 3.963052 + 32 C 5.512144 5.201113 4.506397 4.098443 4.450737 + 33 C 5.863723 5.830164 5.149401 4.399722 4.414365 + 34 H 5.996853 6.434458 6.001627 5.022999 4.423506 + 35 H 3.093697 3.335730 3.669027 3.791248 3.519270 + 36 H 4.537473 3.976701 3.647248 3.940737 4.458391 + 37 H 6.828245 6.759987 5.954132 5.098798 5.168303 + 38 S 4.232588 5.138329 5.380234 4.819189 3.793839 + 39 C 6.605789 6.035080 5.166183 4.895763 5.555813 + 40 H 6.426143 5.658732 4.796917 4.802330 5.657035 + 41 H 7.467416 6.945308 6.171928 5.937245 6.510127 + 42 H 7.053200 6.471335 5.430352 4.971253 5.689189 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144314 0.000000 + 8 H 3.390096 2.486102 0.000000 + 9 H 3.859432 4.297618 2.485084 0.000000 + 10 H 1.082864 2.469873 4.287041 4.942259 0.000000 + 11 I 3.038869 5.179051 5.990741 5.233404 3.071364 + 12 C 3.856188 5.426616 4.678223 2.685172 4.724584 + 13 O 4.217246 6.062281 5.693493 3.880670 4.882032 + 14 O 4.803477 6.092239 4.855586 2.482698 5.754988 + 15 C 3.917002 5.771780 7.170521 6.900499 3.402440 + 16 C 3.993610 5.518534 7.073322 7.115322 3.394240 + 17 C 5.377498 6.696076 8.424493 8.591872 4.649068 + 18 C 6.331629 7.513697 9.114306 9.265432 5.704302 + 19 C 6.020470 7.293658 9.224971 9.488595 5.142857 + 20 C 7.631809 8.725920 10.431299 10.650916 6.930963 + 21 H 6.226452 7.369871 8.747362 8.816545 5.755480 + 22 C 7.376794 8.536866 10.528559 10.847395 6.477496 + 23 H 5.639173 6.952169 8.941090 9.222213 4.707416 + 24 C 8.094060 9.190427 11.083445 11.379925 7.269126 + 25 H 8.423955 9.446426 11.052936 11.254010 7.785458 + 26 H 8.004646 9.126846 11.211436 11.581741 7.050054 + 27 H 9.158513 10.197739 12.128638 12.459629 8.314431 + 28 C 4.501934 6.027132 6.485906 5.793115 4.671626 + 29 C 3.553678 4.802586 5.486861 5.288307 3.693106 + 30 C 3.472676 4.272293 4.482580 4.400297 3.916928 + 31 C 4.367525 5.162619 4.699571 4.054848 5.013668 + 32 C 5.172582 6.320891 5.829638 4.681590 5.780001 + 33 C 5.205091 6.670173 6.617144 5.512656 5.607622 + 34 H 4.996838 6.661960 7.355948 6.664972 4.978164 + 35 H 3.195413 3.467367 3.843709 4.352732 3.621188 + 36 H 4.759710 5.184521 4.279574 3.720701 5.519440 + 37 H 6.089323 7.674320 7.565841 6.235459 6.467643 + 38 S 3.443800 4.487042 5.940595 6.308010 3.057796 + 39 C 6.392704 7.454749 6.531861 5.026661 7.108356 + 40 H 6.427903 7.258247 6.007284 4.471881 7.252635 + 41 H 7.269032 8.249467 7.387966 6.037253 7.919387 + 42 H 6.707462 7.983644 7.047854 5.245613 7.427015 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387199 0.000000 + 13 O 2.825351 1.256162 0.000000 + 14 O 4.576861 1.242635 2.245842 0.000000 + 15 C 2.132901 5.356258 4.887036 6.467849 0.000000 + 16 C 3.119930 5.962734 5.734026 6.978948 1.340694 + 17 C 4.471516 7.429217 7.135820 8.433107 2.404676 + 18 C 5.503251 8.179300 7.970708 9.066215 3.552627 + 19 C 5.044062 8.257500 7.836919 9.348255 2.954163 + 20 C 6.754690 9.536619 9.273061 10.431412 4.711024 + 21 H 5.517514 7.828831 7.737453 8.605792 3.825681 + 22 C 6.389622 9.606881 9.161994 10.680513 4.281403 + 23 H 4.666325 7.969382 7.487069 9.123523 2.770248 + 24 C 7.140808 10.187213 9.814473 11.175974 5.011562 + 25 H 7.591529 10.193655 9.983374 11.010784 5.621555 + 26 H 7.005993 10.311092 9.800286 11.429345 4.971919 + 27 H 8.197532 11.259828 10.867499 12.243969 6.067460 + 28 C 3.601125 4.623914 4.739711 5.197907 3.473030 + 29 C 3.626961 4.678310 4.996793 5.313409 3.452538 + 30 C 4.363290 4.460607 5.114047 4.862195 4.639416 + 31 C 4.966561 4.177762 4.985794 4.235176 5.581241 + 32 C 4.953443 4.106011 4.719785 4.073794 5.609119 + 33 C 4.298423 4.329690 4.581308 4.595416 4.652367 + 34 H 3.546739 5.201243 5.065365 5.889545 2.969350 + 35 H 4.826916 4.925607 5.664212 5.340257 5.063785 + 36 H 5.773822 4.476915 5.469547 4.305054 6.535708 + 37 H 4.723608 4.734636 4.801258 4.927694 5.073337 + 38 S 3.835515 5.796319 5.954141 6.636023 2.882010 + 39 C 6.093651 4.551316 5.231357 4.113658 6.956715 + 40 H 6.532862 4.521094 5.403946 3.873768 7.571260 + 41 H 6.948520 5.634936 6.265272 5.198387 7.586198 + 42 H 5.979617 4.297935 4.809488 3.807569 6.997985 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499372 0.000000 + 18 C 2.525381 1.399310 0.000000 + 19 C 2.513362 1.397935 2.404320 0.000000 + 20 C 3.802032 2.423432 1.389260 2.776495 0.000000 + 21 H 2.732740 2.152965 1.084843 3.389747 2.144682 + 22 C 3.796386 2.424850 2.778170 1.391371 2.404263 + 23 H 2.706154 2.146884 3.386727 1.084475 3.860924 + 24 C 4.305027 2.806195 2.412825 2.411829 1.392740 + 25 H 4.667804 3.402354 2.144168 3.861403 1.084928 + 26 H 4.658601 3.403407 3.863032 2.146272 3.390287 + 27 H 5.389687 3.890899 3.395948 3.396117 2.153289 + 28 C 3.162577 4.176905 4.255789 5.470441 5.564319 + 29 C 2.852489 3.995313 4.209717 5.271180 5.572834 + 30 C 4.100430 5.275543 5.472405 6.511161 6.806374 + 31 C 5.219061 6.405296 6.513248 7.676935 7.831046 + 32 C 5.415032 6.542754 6.569649 7.835332 7.851685 + 33 C 4.518453 5.539601 5.540455 6.818855 6.791245 + 34 H 2.739186 3.533545 3.587147 4.781044 4.833967 + 35 H 4.431410 5.570348 5.835070 6.715859 7.132708 + 36 H 6.171548 7.373132 7.488691 8.623259 8.795196 + 37 H 5.089434 5.988954 5.922960 7.219609 7.079470 + 38 S 1.805815 2.749949 3.182491 3.905089 4.501634 + 39 C 6.865329 7.976403 7.950132 9.264032 9.188539 + 40 H 7.480143 8.671476 8.716623 9.942349 9.990743 + 41 H 7.374101 8.345828 8.137435 9.681154 9.291457 + 42 H 7.098250 8.225111 8.270031 9.453334 9.498662 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862994 0.000000 + 23 H 4.285502 2.150096 0.000000 + 24 C 3.393078 1.390570 3.394091 0.000000 + 25 H 2.462882 3.389588 4.945832 2.152062 0.000000 + 26 H 4.947856 1.084926 2.471036 2.150712 4.290152 + 27 H 4.287922 2.152194 4.291523 1.084705 2.482304 + 28 C 3.564016 6.543043 5.807336 6.587651 5.956025 + 29 C 3.579357 6.414152 5.538983 6.546203 6.037485 + 30 C 4.788136 7.667621 6.709241 7.800635 7.208798 + 31 C 5.729945 8.824217 7.884741 8.897255 8.145044 + 32 C 5.749385 8.940045 8.092653 8.952329 8.113121 + 33 C 4.767503 7.871964 7.131649 7.864831 7.075358 + 34 H 3.013443 5.778991 5.184428 5.805739 5.261518 + 35 H 5.234575 7.869992 6.854047 8.057384 7.565814 + 36 H 6.699340 9.780656 8.794517 9.862579 9.088377 + 37 H 5.174575 8.198673 7.559559 8.141594 7.308609 + 38 S 2.896966 5.039098 4.176700 5.288354 5.134982 + 39 C 7.093848 10.349013 9.517316 10.320143 9.377392 + 40 H 7.873352 11.078736 10.132728 11.105563 10.209497 + 41 H 7.200620 10.672030 10.041261 10.501976 9.353605 + 42 H 7.478064 10.548195 9.657477 10.573119 9.726469 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482387 0.000000 + 28 C 7.525096 7.592418 0.000000 + 29 C 7.377080 7.580304 1.393640 0.000000 + 30 C 8.611835 8.821776 2.405456 1.393836 0.000000 + 31 C 9.788949 9.905125 2.773819 2.412346 1.389605 + 32 C 9.921293 9.939278 2.429760 2.813485 2.426421 + 33 C 8.851981 8.838529 1.388761 2.408897 2.768987 + 34 H 6.753178 6.791796 1.084547 2.154108 3.392215 + 35 H 8.769628 9.068137 3.392312 2.154391 1.084878 + 36 H 10.733659 10.865711 3.859491 3.390099 2.139682 + 37 H 9.163730 9.069822 2.138416 3.387193 3.854914 + 38 S 5.956108 6.329947 2.798917 1.781025 2.720719 + 39 C 11.331570 11.282442 3.807686 4.318095 3.809843 + 40 H 12.047112 12.089331 4.573485 4.826512 4.033814 + 41 H 11.691225 11.410955 4.236400 4.814294 4.361462 + 42 H 11.497112 11.535516 4.087286 4.820331 4.516139 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394675 0.000000 + 33 C 2.390846 1.396503 0.000000 + 34 H 3.858312 3.406754 2.145461 0.000000 + 35 H 2.144407 3.402673 3.853517 4.294795 0.000000 + 36 H 1.085771 2.149474 3.379681 4.943998 2.454281 + 37 H 3.378812 2.149976 1.086015 2.455498 4.939374 + 38 S 4.027445 4.592601 4.078254 2.967811 2.835267 + 39 C 2.528010 1.504631 2.523175 4.668093 4.671430 + 40 H 2.654578 2.156000 3.412237 5.519348 4.707535 + 41 H 3.132230 2.152605 2.962551 5.024739 5.215856 + 42 H 3.344020 2.155415 2.734910 4.792211 5.434230 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283071 0.000000 + 38 S 4.859516 4.936881 0.000000 + 39 C 2.734774 2.723792 6.096997 0.000000 + 40 H 2.422715 3.753697 6.565581 1.092278 0.000000 + 41 H 3.304610 3.005642 6.558117 1.095341 1.767012 + 42 H 3.645393 2.578243 6.585440 1.093110 1.771755 + 41 42 + 41 H 0.000000 + 42 H 1.763801 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.917769 -1.062306 3.056877 + 2 6 0 -3.227694 -0.645785 2.846178 + 3 6 0 -3.724417 -0.546586 1.552805 + 4 6 0 -2.934776 -0.853389 0.443783 + 5 6 0 -1.615601 -1.229811 0.685275 + 6 6 0 -1.102562 -1.355859 1.969910 + 7 1 0 -1.524213 -1.157353 4.062967 + 8 1 0 -3.865395 -0.408293 3.690846 + 9 1 0 -4.746787 -0.233537 1.373897 + 10 1 0 -0.078246 -1.669860 2.127304 + 11 53 0 -0.265669 -1.634472 -0.938132 + 12 6 0 -3.554177 -0.823044 -0.958551 + 13 8 0 -2.946966 -1.507008 -1.819615 + 14 8 0 -4.595646 -0.160790 -1.103128 + 15 6 0 1.785861 -1.118731 -0.665179 + 16 6 0 2.265962 -0.187174 0.170982 + 17 6 0 3.747383 0.036048 0.110307 + 18 6 0 4.281240 1.323831 -0.010863 + 19 6 0 4.626220 -1.050566 0.144010 + 20 6 0 5.652970 1.515718 -0.118472 + 21 1 0 3.615788 2.180382 -0.030311 + 22 6 0 6.000401 -0.857895 0.041946 + 23 1 0 4.225328 -2.051721 0.258293 + 24 6 0 6.519061 0.425344 -0.092123 + 25 1 0 6.047319 2.520927 -0.223889 + 26 1 0 6.666263 -1.713825 0.074762 + 27 1 0 7.590318 0.577222 -0.169108 + 28 6 0 0.150489 1.940834 -0.828141 + 29 6 0 0.120492 1.656859 0.535930 + 30 6 0 -0.984842 2.047541 1.289843 + 31 6 0 -2.044899 2.709919 0.682772 + 32 6 0 -2.039478 2.983538 -0.684789 + 33 6 0 -0.924907 2.585007 -1.425820 + 34 1 0 1.001890 1.641374 -1.429541 + 35 1 0 -1.032707 1.816254 2.348698 + 36 1 0 -2.902497 2.996646 1.283780 + 37 1 0 -0.895059 2.781061 -2.493575 + 38 16 0 1.464320 0.867623 1.398068 + 39 6 0 -3.188307 3.697115 -1.344269 + 40 1 0 -4.086087 3.660478 -0.723205 + 41 1 0 -2.944141 4.750924 -1.516439 + 42 1 0 -3.423428 3.253105 -2.315074 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2624054 0.1131914 0.1011975 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.8043554368 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.7673666864 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.7619530719 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.98D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999953 -0.009710 -0.000060 0.000701 Ang= -1.12 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37956747. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 575. + Iteration 1 A*A^-1 deviation from orthogonality is 4.56D-15 for 3552 853. + Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 575. + Iteration 1 A^-1*A deviation from orthogonality is 6.54D-14 for 2969 2543. + Error on total polarization charges = 0.06431 + SCF Done: E(RwB97XD) = -8316.25187725 A.U. after 15 cycles + NFock= 15 Conv=0.29D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000005749 0.000004090 0.000005995 + 2 6 0.000002822 0.000002652 0.000005521 + 3 6 0.000001290 0.000005409 -0.000001714 + 4 6 -0.000005358 -0.000005838 0.000005092 + 5 6 -0.000002468 0.000024583 0.000019338 + 6 6 -0.000016932 -0.000021240 -0.000001952 + 7 1 0.000001020 0.000006364 0.000008395 + 8 1 0.000001938 0.000006582 0.000007470 + 9 1 -0.000004248 -0.000004702 0.000004671 + 10 1 0.000014869 0.000006904 0.000001300 + 11 53 0.000008404 -0.000018902 0.000004763 + 12 6 0.000013262 -0.000009650 -0.000006658 + 13 8 0.000001876 0.000003678 0.000010754 + 14 8 -0.000013413 -0.000008540 0.000003240 + 15 6 0.000004364 0.000005404 -0.000007580 + 16 6 -0.000012454 -0.000025004 -0.000003962 + 17 6 -0.000006433 0.000014072 0.000004839 + 18 6 0.000003421 -0.000000090 -0.000004811 + 19 6 0.000000237 -0.000000032 -0.000000163 + 20 6 0.000001582 0.000000914 -0.000003308 + 21 1 0.000002218 0.000000719 -0.000002487 + 22 6 -0.000000363 -0.000001404 -0.000001909 + 23 1 0.000001870 -0.000003129 0.000008259 + 24 6 0.000000214 0.000000838 -0.000000067 + 25 1 -0.000000523 0.000003100 -0.000006906 + 26 1 -0.000000195 -0.000001373 0.000000874 + 27 1 -0.000000119 0.000000215 -0.000001929 + 28 6 -0.000004616 -0.000027978 -0.000023144 + 29 6 -0.000007538 -0.000007345 0.000003278 + 30 6 0.000000777 -0.000002564 -0.000007646 + 31 6 -0.000003850 -0.000015929 -0.000006161 + 32 6 0.000033356 0.000040276 0.000019165 + 33 6 -0.000003490 -0.000011443 -0.000012208 + 34 1 -0.000005208 0.000000623 -0.000003498 + 35 1 -0.000006216 0.000002491 0.000002063 + 36 1 0.000002269 0.000011939 0.000008495 + 37 1 0.000002952 0.000004487 -0.000002246 + 38 16 0.000009750 0.000028614 0.000016996 + 39 6 0.000001022 0.000020373 -0.000010803 + 40 1 -0.000010417 -0.000008614 -0.000005959 + 41 1 -0.000006207 -0.000015361 -0.000016792 + 42 1 -0.000005212 -0.000005191 -0.000008608 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000040276 RMS 0.000010264 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000055318 RMS 0.000009585 + Search for a local minimum. + Step number 91 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + 72 73 74 75 76 + 77 78 79 80 81 + 82 83 84 85 86 + 87 88 89 90 91 + DE= 9.94D-06 DEPred=-1.61D-06 R=-6.16D+00 + Trust test=-6.16D+00 RLast= 2.02D-01 DXMaxT set to 5.00D-02 + ITU= -1 1 -1 -1 0 1 0 -1 1 1 1 -1 1 -1 1 -1 -1 1 1 -1 + ITU= -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 -1 + ITU= 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 -1 + ITU= -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 0 + ITU= 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00009 0.00402 0.00478 0.00681 0.01219 + Eigenvalues --- 0.01584 0.01625 0.01681 0.01707 0.01743 + Eigenvalues --- 0.01762 0.01801 0.01865 0.02040 0.02128 + Eigenvalues --- 0.02232 0.02277 0.02317 0.02393 0.02398 + Eigenvalues --- 0.02427 0.02505 0.02548 0.02671 0.02683 + Eigenvalues --- 0.02730 0.02744 0.02770 0.02903 0.02912 + Eigenvalues --- 0.02964 0.03097 0.03470 0.05149 0.05711 + Eigenvalues --- 0.05753 0.06865 0.10476 0.10557 0.10700 + Eigenvalues --- 0.11109 0.11157 0.11315 0.11519 0.11647 + Eigenvalues --- 0.11770 0.11875 0.12148 0.12223 0.12236 + Eigenvalues --- 0.12373 0.12475 0.12559 0.12700 0.13914 + Eigenvalues --- 0.14222 0.15498 0.16337 0.16975 0.18419 + Eigenvalues --- 0.18715 0.18876 0.18980 0.19101 0.19296 + Eigenvalues --- 0.19370 0.19474 0.19498 0.20192 0.20536 + Eigenvalues --- 0.21363 0.21666 0.22925 0.24170 0.25613 + Eigenvalues --- 0.27018 0.28227 0.29011 0.30748 0.32337 + Eigenvalues --- 0.33082 0.33540 0.33629 0.34171 0.34736 + Eigenvalues --- 0.35681 0.36034 0.36071 0.36108 0.36119 + Eigenvalues --- 0.36142 0.36256 0.36279 0.36332 0.36433 + Eigenvalues --- 0.36511 0.36554 0.37272 0.39337 0.40437 + Eigenvalues --- 0.41713 0.42242 0.42430 0.42605 0.42921 + Eigenvalues --- 0.45700 0.47364 0.47749 0.47804 0.47822 + Eigenvalues --- 0.48043 0.49687 0.51611 0.51702 0.52227 + Eigenvalues --- 0.55381 0.58911 0.74436 0.83389 2.53248 + Eigenvalue 1 is 8.99D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42030 -0.41495 -0.40696 -0.40657 -0.40123 + D93 D35 D34 D76 D37 + 1 -0.39323 -0.01977 -0.01952 0.01950 -0.01913 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 + RFO step: Lambda=-1.98416482D-07. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + Rare condition: small coef for last iteration: 0.488D-06 + EnCoef did 100 forward-backward iterations + Rare condition: small coef for last iteration: 0.488D-06 + EnCoef did 100 forward-backward iterations + Rare condition: small coef for last iteration: 0.493D-06 + EnCoef did 100 forward-backward iterations + Rare condition: small coef for last iteration: 0.471D-06 + EnCoef did 100 forward-backward iterations + Rare condition: small coef for last iteration: 0.103D-05 + EnCoef did 100 forward-backward iterations + DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00167975 RMS(Int)= 0.00000145 + Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000001 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62787 0.00000 0.00000 0.00001 0.00001 2.62788 + R2 2.62681 -0.00001 0.00000 -0.00002 -0.00002 2.62679 + R3 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 + R4 2.62488 0.00000 0.00000 -0.00000 -0.00000 2.62487 + R5 2.04975 -0.00000 0.00000 0.00000 0.00000 2.04975 + R6 2.63723 -0.00000 0.00000 0.00000 0.00000 2.63723 + R7 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 + R8 2.63224 0.00000 0.00000 -0.00001 -0.00001 2.63223 + R9 2.89758 -0.00000 0.00000 0.00001 0.00001 2.89759 + R10 2.62487 -0.00001 0.00000 0.00003 0.00003 2.62491 + R11 4.06248 -0.00000 0.00000 0.00002 0.00002 4.06249 + R12 2.04632 0.00001 0.00000 0.00003 0.00003 2.04634 + R13 4.03060 0.00000 0.00000 -0.00014 -0.00014 4.03046 + R14 2.37380 -0.00001 0.00000 -0.00002 -0.00002 2.37378 + R15 2.34824 0.00001 0.00000 -0.00001 -0.00001 2.34823 + R16 2.53354 0.00001 0.00000 -0.00001 -0.00001 2.53353 + R17 2.83340 0.00001 0.00000 0.00005 0.00005 2.83345 + R18 3.41250 0.00001 0.00000 0.00006 0.00006 3.41255 + R19 2.64431 0.00000 0.00000 -0.00001 -0.00001 2.64430 + R20 2.64171 0.00000 0.00000 0.00000 0.00000 2.64171 + R21 2.62532 0.00000 0.00000 0.00001 0.00001 2.62533 + R22 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 + R23 2.62931 -0.00000 0.00000 -0.00000 -0.00000 2.62931 + R24 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 + R25 2.63190 -0.00000 0.00000 -0.00000 -0.00000 2.63190 + R26 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 + R27 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 + R28 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 + R29 2.04979 0.00000 0.00000 0.00000 0.00000 2.04980 + R30 2.63360 0.00000 0.00000 -0.00005 -0.00005 2.63354 + R31 2.62438 -0.00001 0.00000 0.00005 0.00005 2.62443 + R32 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04949 + R33 2.63397 0.00000 0.00000 0.00006 0.00006 2.63403 + R34 3.36565 -0.00001 0.00000 -0.00001 -0.00001 3.36564 + R35 2.62597 0.00000 0.00000 -0.00006 -0.00006 2.62591 + R36 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 + R37 2.63555 0.00001 0.00000 0.00008 0.00008 2.63563 + R38 2.05181 0.00000 0.00000 0.00001 0.00001 2.05182 + R39 2.63901 -0.00000 0.00000 -0.00006 -0.00006 2.63895 + R40 2.84334 0.00001 0.00000 0.00004 0.00004 2.84338 + R41 2.05227 0.00000 0.00000 -0.00001 -0.00001 2.05227 + R42 2.06411 0.00001 0.00000 0.00004 0.00004 2.06414 + R43 2.06989 -0.00002 0.00000 -0.00003 -0.00003 2.06986 + R44 2.06568 0.00000 0.00000 -0.00002 -0.00002 2.06566 + A1 2.09117 -0.00000 0.00000 -0.00001 -0.00001 2.09116 + A2 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 + A3 2.08759 0.00000 0.00000 0.00001 0.00001 2.08760 + A4 2.09362 0.00000 0.00000 0.00001 0.00001 2.09363 + A5 2.09601 -0.00000 0.00000 -0.00000 -0.00000 2.09601 + A6 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09349 + A7 2.11989 -0.00000 0.00000 0.00001 0.00001 2.11990 + A8 2.10777 -0.00000 0.00000 0.00001 0.00001 2.10777 + A9 2.05550 0.00000 0.00000 -0.00001 -0.00001 2.05549 + A10 2.04598 -0.00000 0.00000 -0.00002 -0.00002 2.04596 + A11 2.08733 0.00000 0.00000 0.00001 0.00001 2.08734 + A12 2.14895 0.00000 0.00000 0.00001 0.00001 2.14896 + A13 2.13490 0.00001 0.00000 0.00001 0.00001 2.13491 + A14 2.11139 0.00002 0.00000 0.00012 0.00012 2.11151 + A15 2.03688 -0.00002 0.00000 -0.00012 -0.00012 2.03676 + A16 2.07993 0.00000 0.00000 -0.00000 -0.00000 2.07993 + A17 2.09709 0.00001 0.00000 0.00000 0.00000 2.09709 + A18 2.10612 -0.00001 0.00000 -0.00000 -0.00000 2.10612 + A19 2.05085 0.00004 0.00000 -0.00007 -0.00007 2.05078 + A20 2.00520 0.00000 0.00000 0.00006 0.00006 2.00526 + A21 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04374 + A22 2.23389 0.00000 0.00000 -0.00006 -0.00006 2.23384 + A23 2.20466 0.00006 0.00000 0.00013 0.00013 2.20479 + A24 2.01753 -0.00003 0.00000 -0.00011 -0.00011 2.01742 + A25 2.30594 0.00005 0.00000 0.00033 0.00033 2.30627 + A26 1.95967 -0.00002 0.00000 -0.00022 -0.00022 1.95945 + A27 2.11468 0.00002 0.00000 0.00007 0.00007 2.11475 + A28 2.09953 -0.00001 0.00000 -0.00007 -0.00007 2.09947 + A29 2.06870 -0.00001 0.00000 -0.00000 -0.00000 2.06870 + A30 2.10659 0.00000 0.00000 -0.00000 -0.00000 2.10658 + A31 2.08766 0.00000 0.00000 0.00000 0.00000 2.08767 + A32 2.08889 -0.00000 0.00000 0.00000 0.00000 2.08889 + A33 2.10772 0.00000 0.00000 0.00001 0.00001 2.10773 + A34 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08027 + A35 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 + A36 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 + A37 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 + A38 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 + A39 2.09814 -0.00000 0.00000 -0.00001 -0.00001 2.09813 + A40 2.08828 -0.00000 0.00000 0.00001 0.00001 2.08828 + A41 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 + A42 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08559 + A43 2.09808 0.00000 0.00000 -0.00000 -0.00000 2.09808 + A44 2.09950 0.00000 0.00000 -0.00000 -0.00000 2.09949 + A45 2.09334 0.00000 0.00000 0.00001 0.00001 2.09335 + A46 2.09831 0.00000 0.00000 0.00001 0.00001 2.09832 + A47 2.09130 -0.00001 0.00000 -0.00002 -0.00002 2.09128 + A48 2.08216 0.00000 0.00000 -0.00001 -0.00001 2.08215 + A49 2.15059 -0.00002 0.00000 0.00004 0.00004 2.15063 + A50 2.04961 0.00002 0.00000 -0.00004 -0.00004 2.04958 + A51 2.09701 -0.00001 0.00000 0.00001 0.00001 2.09701 + A52 2.09803 0.00001 0.00000 0.00002 0.00002 2.09806 + A53 2.08789 -0.00000 0.00000 -0.00003 -0.00003 2.08786 + A54 2.11639 -0.00000 0.00000 -0.00000 -0.00000 2.11639 + A55 2.07898 -0.00000 0.00000 0.00000 0.00000 2.07899 + A56 2.08752 0.00000 0.00000 0.00000 0.00000 2.08752 + A57 2.05718 0.00000 0.00000 -0.00001 -0.00001 2.05717 + A58 2.11748 0.00000 0.00000 -0.00012 -0.00012 2.11735 + A59 2.10848 -0.00000 0.00000 0.00013 0.00013 2.10861 + A60 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 + A61 2.07783 0.00000 0.00000 -0.00002 -0.00002 2.07781 + A62 2.08533 0.00000 0.00000 0.00002 0.00002 2.08535 + A63 1.83885 -0.00001 0.00000 0.00014 0.00014 1.83899 + A64 1.94169 -0.00000 0.00000 -0.00006 -0.00006 1.94163 + A65 1.93367 0.00001 0.00000 0.00004 0.00004 1.93371 + A66 1.93998 0.00000 0.00000 0.00006 0.00006 1.94004 + A67 1.88059 0.00000 0.00000 -0.00006 -0.00006 1.88053 + A68 1.89079 -0.00000 0.00000 -0.00000 -0.00000 1.89079 + A69 1.87459 -0.00000 0.00000 0.00002 0.00002 1.87460 + D1 0.01940 -0.00000 0.00000 0.00010 0.00010 0.01950 + D2 -3.13347 -0.00000 0.00000 0.00008 0.00008 -3.13339 + D3 -3.12578 0.00000 0.00000 0.00007 0.00007 -3.12571 + D4 0.00454 0.00000 0.00000 0.00004 0.00004 0.00459 + D5 -0.00251 0.00001 0.00000 0.00013 0.00013 -0.00238 + D6 3.12949 0.00000 0.00000 -0.00013 -0.00013 3.12936 + D7 -3.14055 0.00000 0.00000 0.00016 0.00016 -3.14039 + D8 -0.00856 -0.00000 0.00000 -0.00010 -0.00010 -0.00865 + D9 -0.00329 -0.00000 0.00000 -0.00015 -0.00015 -0.00343 + D10 3.13003 -0.00000 0.00000 -0.00023 -0.00023 3.12980 + D11 -3.13362 -0.00000 0.00000 -0.00012 -0.00012 -3.13375 + D12 -0.00031 -0.00000 0.00000 -0.00020 -0.00020 -0.00051 + D13 -0.02876 0.00000 0.00000 -0.00004 -0.00004 -0.02881 + D14 3.06788 0.00000 0.00000 -0.00000 -0.00000 3.06788 + D15 3.12086 0.00000 0.00000 0.00004 0.00004 3.12090 + D16 -0.06568 0.00000 0.00000 0.00008 0.00008 -0.06560 + D17 0.04651 0.00000 0.00000 0.00028 0.00028 0.04680 + D18 -3.08856 -0.00002 0.00000 -0.00003 -0.00003 -3.08860 + D19 -3.04841 0.00000 0.00000 0.00024 0.00024 -3.04817 + D20 0.09970 -0.00001 0.00000 -0.00008 -0.00008 0.09962 + D21 -2.75341 -0.00001 0.00000 -0.00153 -0.00153 -2.75493 + D22 0.36210 -0.00001 0.00000 -0.00150 -0.00150 0.36060 + D23 0.34046 -0.00001 0.00000 -0.00148 -0.00148 0.33898 + D24 -2.82722 -0.00001 0.00000 -0.00145 -0.00145 -2.82867 + D25 -0.03152 -0.00001 0.00000 -0.00033 -0.00033 -0.03185 + D26 3.11972 -0.00000 0.00000 -0.00007 -0.00007 3.11965 + D27 3.10382 0.00001 0.00000 -0.00002 -0.00002 3.10380 + D28 -0.02812 0.00001 0.00000 0.00024 0.00024 -0.02789 + D29 2.54727 0.00001 0.00000 0.00045 0.00045 2.54772 + D30 -0.58816 -0.00001 0.00000 0.00015 0.00015 -0.58800 + D31 -0.42726 -0.00003 0.00000 -0.00016 -0.00016 -0.42743 + D32 -3.07979 -0.00001 0.00000 0.00007 0.00007 -3.07972 + D33 0.07402 -0.00002 0.00000 -0.00006 -0.00006 0.07396 + D34 2.27309 -0.00001 0.00000 -0.00065 -0.00065 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3.580741 6.414637 5.538884 6.547040 6.038814 + 30 C 4.789242 7.667761 6.708953 7.801086 7.209773 + 31 C 5.731228 8.824716 7.884722 8.898095 8.146393 + 32 C 5.751000 8.941200 8.093095 8.953876 8.115121 + 33 C 4.769464 7.873580 7.132357 7.866907 7.077887 + 34 H 3.015761 5.780882 5.185244 5.808131 5.264318 + 35 H 5.235278 7.869583 6.853429 8.057211 7.566166 + 36 H 6.700412 9.780922 8.794399 9.863131 9.089414 + 37 H 5.176646 8.200757 7.560581 8.144181 7.311590 + 38 S 2.897303 5.038777 4.176211 5.288178 5.135101 + 39 C 7.095630 10.350470 9.517945 10.322047 9.379772 + 40 H 7.875557 11.079489 10.132093 11.107220 10.212386 + 41 H 7.203550 10.675041 10.043204 10.505493 9.357525 + 42 H 7.478423 10.549099 9.658266 10.573990 9.727135 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482387 0.000000 + 28 C 7.526356 7.594389 0.000000 + 29 C 7.377428 7.581202 1.393611 0.000000 + 30 C 8.611819 8.822258 2.405449 1.393867 0.000000 + 31 C 9.789309 9.906036 2.773815 2.412351 1.389572 + 32 C 9.922353 9.940975 2.429758 2.813500 2.426429 + 33 C 8.853513 8.840798 1.388790 2.408907 2.768988 + 34 H 6.754949 6.794342 1.084544 2.154086 3.392218 + 35 H 8.769040 9.067930 3.392313 2.154435 1.084878 + 36 H 10.733776 10.866298 3.859494 3.390115 2.139660 + 37 H 9.165774 9.072678 2.138428 3.387186 3.854913 + 38 S 5.955718 6.329773 2.798916 1.781020 2.720711 + 39 C 11.332948 11.284556 3.807772 4.318129 3.809804 + 40 H 12.047583 12.091291 4.573100 4.826402 4.034024 + 41 H 11.694221 11.414785 4.237945 4.814493 4.360317 + 42 H 11.498096 11.536454 4.086516 4.820381 4.516894 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394717 0.000000 + 33 C 2.390851 1.396472 0.000000 + 34 H 3.858306 3.406737 2.145472 0.000000 + 35 H 2.144360 3.402679 3.853521 4.294812 0.000000 + 36 H 1.085776 2.149518 3.379687 4.943998 2.454227 + 37 H 3.378828 2.149957 1.086012 2.455486 4.939376 + 38 S 4.027408 4.592597 4.078274 2.967843 2.835281 + 39 C 2.527975 1.504650 2.523259 4.668186 4.671352 + 40 H 2.655049 2.155990 3.411765 5.518806 4.707881 + 41 H 3.130555 2.152638 2.964577 5.026939 5.214033 + 42 H 3.345044 2.155464 2.733736 4.791012 5.435358 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283093 0.000000 + 38 S 4.859478 4.936890 0.000000 + 39 C 2.734682 2.723945 6.097010 0.000000 + 40 H 2.423717 3.753023 6.565503 1.092297 0.000000 + 41 H 3.301570 3.009088 6.558149 1.095324 1.766975 + 42 H 3.647081 2.576039 6.585557 1.093099 1.771760 + 41 42 + 41 H 0.000000 + 42 H 1.763790 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.917395 -1.058412 3.057582 + 2 6 0 -3.227439 -0.642486 2.846405 + 3 6 0 -3.724294 -0.545203 1.552938 + 4 6 0 -2.934630 -0.853202 0.444263 + 5 6 0 -1.615292 -1.228764 0.686169 + 6 6 0 -1.102186 -1.353170 1.970957 + 7 1 0 -1.523755 -1.152023 4.063774 + 8 1 0 -3.865135 -0.403984 3.690793 + 9 1 0 -4.746815 -0.232842 1.373684 + 10 1 0 -0.077732 -1.666602 2.128692 + 11 53 0 -0.265145 -1.635217 -0.936622 + 12 6 0 -3.554145 -0.824968 -0.958070 + 13 8 0 -2.945821 -1.508457 -1.818711 + 14 8 0 -4.596766 -0.164630 -1.103086 + 15 6 0 1.786223 -1.119013 -0.663889 + 16 6 0 2.266237 -0.186386 0.171118 + 17 6 0 3.747696 0.036675 0.110167 + 18 6 0 4.281694 1.324162 -0.013437 + 19 6 0 4.626420 -1.049963 0.146024 + 20 6 0 5.653453 1.515695 -0.121348 + 21 1 0 3.616335 2.180746 -0.034548 + 22 6 0 6.000626 -0.857645 0.043642 + 23 1 0 4.225416 -2.050849 0.262247 + 24 6 0 6.519425 0.425281 -0.092865 + 25 1 0 6.047914 2.520655 -0.228699 + 26 1 0 6.666393 -1.713584 0.078103 + 27 1 0 7.590701 0.576895 -0.170107 + 28 6 0 0.148643 1.938807 -0.830197 + 29 6 0 0.120037 1.657390 0.534404 + 30 6 0 -0.984602 2.049416 1.288695 + 31 6 0 -2.045244 2.710655 0.681478 + 32 6 0 -2.041140 2.981858 -0.686612 + 33 6 0 -0.927356 2.581915 -1.428006 + 34 1 0 0.999466 1.638310 -1.431894 + 35 1 0 -1.031393 1.820185 2.348046 + 36 1 0 -2.902183 2.998624 1.282843 + 37 1 0 -0.898514 2.776061 -2.496133 + 38 16 0 1.464964 0.870347 1.396823 + 39 6 0 -3.190844 3.694012 -1.346148 + 40 1 0 -4.089145 3.654480 -0.725983 + 41 1 0 -2.948826 4.748610 -1.516397 + 42 1 0 -3.424102 3.251038 -2.317864 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2624828 0.1131792 0.1011910 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.8435346637 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.8065440420 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.8011301326 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.98D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000516 -0.000036 -0.000096 Ang= 0.06 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37892748. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.17D-14 for 866. + Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1982 295. + Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 866. + Iteration 1 A^-1*A deviation from orthogonality is 1.64D-14 for 3046 2541. + Error on total polarization charges = 0.06431 + SCF Done: E(RwB97XD) = -8316.25187843 A.U. after 11 cycles + NFock= 11 Conv=0.78D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000797 0.000006668 0.000007795 + 2 6 0.000000133 0.000002045 0.000005821 + 3 6 -0.000001455 -0.000003008 0.000002550 + 4 6 0.000000463 -0.000000344 0.000005190 + 5 6 0.000011780 0.000000695 0.000008897 + 6 6 -0.000006982 0.000006407 0.000003637 + 7 1 0.000000757 0.000005203 0.000008376 + 8 1 0.000001726 0.000003641 0.000005806 + 9 1 -0.000000852 -0.000000150 0.000004638 + 10 1 0.000007373 0.000005217 -0.000000750 + 11 53 0.000003759 -0.000020746 -0.000003262 + 12 6 0.000005557 0.000001340 0.000000702 + 13 8 0.000005588 -0.000011858 -0.000004127 + 14 8 -0.000015162 -0.000000063 0.000013938 + 15 6 -0.000004192 -0.000004420 0.000000062 + 16 6 0.000002778 -0.000001921 0.000003977 + 17 6 -0.000004360 0.000001092 0.000001570 + 18 6 0.000001540 0.000001686 -0.000002707 + 19 6 0.000001882 -0.000000190 0.000000929 + 20 6 -0.000001095 0.000000962 -0.000003192 + 21 1 -0.000000404 0.000001264 -0.000003141 + 22 6 0.000000140 -0.000000951 0.000001625 + 23 1 -0.000000166 -0.000002172 0.000004199 + 24 6 0.000000799 0.000001254 -0.000003236 + 25 1 -0.000000355 0.000002236 -0.000005432 + 26 1 0.000000344 -0.000001503 0.000002092 + 27 1 -0.000000157 0.000000648 -0.000002142 + 28 6 -0.000000776 -0.000008242 -0.000011341 + 29 6 -0.000001679 -0.000001980 0.000013146 + 30 6 0.000006354 -0.000000135 -0.000002254 + 31 6 -0.000000064 0.000007697 -0.000005750 + 32 6 0.000002913 0.000000038 0.000001080 + 33 6 0.000001004 -0.000004853 -0.000006921 + 34 1 -0.000002765 0.000003329 -0.000000702 + 35 1 -0.000001575 0.000001147 -0.000000210 + 36 1 -0.000000283 0.000004306 -0.000000469 + 37 1 -0.000001096 -0.000000885 -0.000006096 + 38 16 -0.000007955 0.000008886 -0.000003914 + 39 6 0.000001797 0.000009246 -0.000006035 + 40 1 -0.000002956 -0.000000983 -0.000007570 + 41 1 -0.000002461 -0.000001100 -0.000008777 + 42 1 -0.000000691 -0.000009504 -0.000008002 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000020746 RMS 0.000005151 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000044770 RMS 0.000005700 + Search for a local minimum. + Step number 92 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + 72 73 74 75 76 + 77 78 79 80 81 + 82 83 84 85 86 + 87 88 89 90 91 + 92 + DE= -1.19D-06 DEPred=-9.98D-08 R= 1.19D+01 + TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 8.4090D-02 3.4842D-02 + Trust test= 1.19D+01 RLast= 1.16D-02 DXMaxT set to 5.00D-02 + ITU= 1 -1 1 -1 -1 0 1 0 -1 1 1 1 -1 1 -1 1 -1 -1 1 1 + ITU= -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 -1 + ITU= -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 1 + ITU= -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 0 + ITU= 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00010 0.00430 0.00494 0.00707 0.01244 + Eigenvalues --- 0.01548 0.01575 0.01627 0.01693 0.01717 + Eigenvalues --- 0.01765 0.01815 0.01869 0.02010 0.02129 + Eigenvalues --- 0.02212 0.02232 0.02319 0.02406 0.02425 + Eigenvalues --- 0.02436 0.02535 0.02550 0.02675 0.02689 + Eigenvalues --- 0.02736 0.02761 0.02780 0.02871 0.02908 + Eigenvalues --- 0.02961 0.03080 0.03255 0.05092 0.05710 + Eigenvalues --- 0.05818 0.06937 0.10513 0.10591 0.10702 + Eigenvalues --- 0.11084 0.11158 0.11292 0.11531 0.11637 + Eigenvalues --- 0.11688 0.11872 0.12151 0.12229 0.12240 + Eigenvalues --- 0.12396 0.12475 0.12530 0.12719 0.13999 + Eigenvalues --- 0.14258 0.15536 0.16557 0.16993 0.18395 + Eigenvalues --- 0.18716 0.18875 0.19043 0.19249 0.19326 + Eigenvalues --- 0.19377 0.19486 0.19511 0.20099 0.20777 + Eigenvalues --- 0.21448 0.21725 0.22770 0.24184 0.25649 + Eigenvalues --- 0.27086 0.28288 0.28991 0.30851 0.32280 + Eigenvalues --- 0.33062 0.33549 0.33658 0.34221 0.34727 + Eigenvalues --- 0.35727 0.36031 0.36068 0.36105 0.36120 + Eigenvalues --- 0.36135 0.36257 0.36281 0.36332 0.36433 + Eigenvalues --- 0.36509 0.36600 0.37384 0.39283 0.41187 + Eigenvalues --- 0.41853 0.42236 0.42453 0.42611 0.43005 + Eigenvalues --- 0.46007 0.47412 0.47773 0.47802 0.47913 + Eigenvalues --- 0.48048 0.49968 0.51684 0.51754 0.52290 + Eigenvalues --- 0.55318 0.58332 0.74708 0.83369 2.51001 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 + RFO step: Lambda=-6.46170435D-08. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=F Rises=T RFO-DIIS coefs: 0.80151 0.17297 0.09437 -0.03187 -0.03698 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00045102 RMS(Int)= 0.00000029 + Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000012 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62788 -0.00000 0.00000 -0.00000 -0.00000 2.62787 + R2 2.62679 -0.00000 0.00000 -0.00000 -0.00000 2.62679 + R3 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 + R4 2.62487 -0.00000 -0.00000 0.00000 0.00000 2.62487 + R5 2.04975 -0.00000 -0.00000 -0.00000 -0.00000 2.04975 + R6 2.63723 0.00000 0.00000 -0.00000 0.00000 2.63723 + R7 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04864 + R8 2.63223 0.00001 0.00001 -0.00000 0.00001 2.63224 + R9 2.89759 0.00000 0.00001 -0.00002 -0.00001 2.89759 + R10 2.62491 -0.00001 0.00001 -0.00004 -0.00003 2.62488 + R11 4.06249 -0.00001 0.00006 -0.00009 -0.00004 4.06246 + R12 2.04634 0.00001 0.00000 0.00001 0.00001 2.04635 + R13 4.03046 -0.00000 -0.00004 0.00006 0.00002 4.03048 + R14 2.37378 0.00001 0.00001 -0.00001 -0.00001 2.37378 + R15 2.34823 0.00002 -0.00000 0.00002 0.00002 2.34825 + R16 2.53353 0.00001 -0.00001 0.00001 0.00001 2.53354 + R17 2.83345 0.00000 0.00000 -0.00000 0.00000 2.83345 + R18 3.41255 0.00000 0.00001 -0.00001 -0.00000 3.41255 + R19 2.64430 0.00000 0.00000 0.00000 0.00000 2.64431 + R20 2.64171 0.00000 0.00000 0.00000 0.00000 2.64172 + R21 2.62533 0.00000 0.00000 0.00000 0.00000 2.62533 + R22 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 + R23 2.62931 0.00000 -0.00000 -0.00000 -0.00000 2.62931 + R24 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 + R25 2.63190 0.00000 -0.00000 -0.00000 -0.00000 2.63189 + R26 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 + R27 2.62780 0.00000 -0.00000 0.00000 0.00000 2.62780 + R28 2.05021 0.00000 0.00000 -0.00000 0.00000 2.05021 + R29 2.04980 0.00000 -0.00000 0.00000 0.00000 2.04980 + R30 2.63354 0.00000 -0.00000 0.00003 0.00003 2.63357 + R31 2.62443 -0.00001 -0.00000 -0.00003 -0.00003 2.62440 + R32 2.04949 -0.00000 -0.00000 -0.00000 -0.00000 2.04949 + R33 2.63403 -0.00000 -0.00001 -0.00002 -0.00003 2.63400 + R34 3.36564 -0.00001 -0.00001 -0.00003 -0.00004 3.36560 + R35 2.62591 0.00001 -0.00000 0.00005 0.00004 2.62595 + R36 2.05012 0.00000 -0.00001 0.00001 0.00001 2.05013 + R37 2.63563 0.00000 0.00000 -0.00003 -0.00003 2.63560 + R38 2.05182 0.00000 -0.00000 -0.00000 -0.00000 2.05182 + R39 2.63895 -0.00000 -0.00000 0.00002 0.00002 2.63897 + R40 2.84338 0.00000 0.00001 0.00000 0.00001 2.84339 + R41 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 + R42 2.06414 0.00000 -0.00001 -0.00000 -0.00001 2.06414 + R43 2.06986 -0.00000 0.00000 -0.00000 -0.00000 2.06986 + R44 2.06566 0.00000 0.00000 0.00001 0.00001 2.06567 + A1 2.09116 -0.00000 0.00001 -0.00001 -0.00001 2.09115 + A2 2.10441 -0.00000 0.00000 -0.00000 -0.00000 2.10441 + A3 2.08760 0.00000 -0.00001 0.00002 0.00001 2.08761 + A4 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 + A5 2.09601 -0.00000 -0.00000 -0.00000 -0.00000 2.09601 + A6 2.09349 0.00000 0.00000 0.00000 0.00000 2.09350 + A7 2.11990 0.00000 -0.00001 0.00001 0.00000 2.11990 + A8 2.10777 -0.00000 -0.00001 -0.00000 -0.00001 2.10777 + A9 2.05549 0.00000 0.00001 -0.00001 0.00000 2.05549 + A10 2.04596 -0.00000 0.00001 -0.00001 -0.00000 2.04596 + A11 2.08734 -0.00001 -0.00001 -0.00002 -0.00003 2.08730 + A12 2.14896 0.00002 -0.00001 0.00004 0.00004 2.14899 + A13 2.13491 -0.00000 -0.00001 0.00001 -0.00000 2.13491 + A14 2.11151 0.00003 -0.00003 0.00009 0.00006 2.11157 + A15 2.03676 -0.00003 0.00004 -0.00010 -0.00006 2.03670 + A16 2.07993 0.00000 -0.00000 0.00002 0.00002 2.07995 + A17 2.09709 0.00001 0.00001 0.00002 0.00003 2.09712 + A18 2.10612 -0.00001 -0.00000 -0.00004 -0.00005 2.10607 + A19 2.05078 -0.00004 0.00003 -0.00006 -0.00003 2.05075 + A20 2.00526 0.00000 -0.00001 0.00003 0.00002 2.00528 + A21 2.04374 -0.00001 0.00002 -0.00008 -0.00006 2.04369 + A22 2.23384 0.00001 -0.00001 0.00005 0.00004 2.23388 + A23 2.20479 -0.00001 0.00005 0.00001 0.00006 2.20485 + A24 2.01742 0.00000 0.00003 -0.00005 -0.00002 2.01739 + A25 2.30627 0.00000 -0.00002 0.00003 0.00001 2.30627 + A26 1.95945 -0.00000 -0.00000 0.00002 0.00002 1.95946 + A27 2.11475 0.00000 -0.00000 0.00001 0.00001 2.11475 + A28 2.09947 0.00000 0.00001 -0.00001 -0.00000 2.09946 + A29 2.06870 -0.00000 -0.00001 0.00000 -0.00000 2.06870 + A30 2.10658 0.00000 0.00000 -0.00000 0.00000 2.10658 + A31 2.08767 -0.00000 -0.00000 0.00001 0.00001 2.08767 + A32 2.08889 -0.00000 -0.00000 -0.00000 -0.00001 2.08888 + A33 2.10773 0.00000 0.00000 -0.00000 0.00000 2.10773 + A34 2.08027 -0.00000 0.00000 -0.00001 -0.00001 2.08026 + A35 2.09516 0.00000 -0.00001 0.00001 0.00001 2.09517 + A36 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 + A37 2.08793 0.00000 -0.00000 0.00000 -0.00000 2.08793 + A38 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 + A39 2.09813 0.00000 0.00000 -0.00000 0.00000 2.09813 + A40 2.08828 -0.00000 -0.00000 -0.00000 -0.00000 2.08828 + A41 2.09675 -0.00000 -0.00000 0.00000 0.00000 2.09675 + A42 2.08559 -0.00000 -0.00000 -0.00000 -0.00000 2.08558 + A43 2.09808 0.00000 0.00000 -0.00000 0.00000 2.09808 + A44 2.09949 0.00000 0.00000 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3.452768 + 30 C 4.364788 4.462808 5.115422 4.865448 4.640185 + 31 C 4.967920 4.179725 4.987020 4.238491 5.582065 + 32 C 4.953762 4.105737 4.718950 4.074939 5.609689 + 33 C 4.297379 4.327478 4.578263 4.594632 4.652432 + 34 H 3.544141 5.198505 5.061308 5.888199 2.968369 + 35 H 4.829323 4.929270 5.667053 5.344734 5.064870 + 36 H 5.775898 4.480353 5.472221 4.309941 6.536806 + 37 H 4.721796 4.731076 4.796717 4.925481 5.073172 + 38 S 3.836265 5.797529 5.954481 6.638046 2.882243 + 39 C 6.093791 4.550365 5.230122 4.113960 6.957289 + 40 H 6.531897 4.518803 5.401512 3.872580 7.570996 + 41 H 6.949304 5.634145 6.264414 5.198621 7.587606 + 42 H 5.980101 4.297698 4.808849 3.808631 6.998586 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499397 0.000000 + 18 C 2.525454 1.399307 0.000000 + 19 C 2.513335 1.397938 2.404316 0.000000 + 20 C 3.802089 2.423431 1.389264 2.776486 0.000000 + 21 H 2.732851 2.152966 1.084842 3.389746 2.144682 + 22 C 3.796378 2.424858 2.778176 1.391369 2.404263 + 23 H 2.706076 2.146878 3.386717 1.084474 3.860914 + 24 C 4.305052 2.806198 2.412830 2.411823 1.392737 + 25 H 4.667876 3.402353 2.144171 3.861395 1.084929 + 26 H 4.658574 3.403414 3.863038 2.146271 3.390289 + 27 H 5.389712 3.890902 3.395952 3.396113 2.153288 + 28 C 3.162771 4.177949 4.257593 5.471324 5.566355 + 29 C 2.852719 3.995836 4.210710 5.271492 5.573878 + 30 C 4.100800 5.275868 5.473003 6.511272 6.806953 + 31 C 5.219498 6.405829 6.514095 7.677305 7.831953 + 32 C 5.415479 6.543629 6.570993 7.836120 7.853253 + 33 C 4.518799 5.540725 5.542266 6.819904 6.793394 + 34 H 2.739223 3.534901 3.589497 4.782249 4.836621 + 35 H 4.431846 5.570409 5.835208 6.715674 7.132696 + 36 H 6.172050 7.373547 7.489286 8.623510 8.795776 + 37 H 5.089753 5.990283 5.925078 7.220949 7.082091 + 38 S 1.805844 2.749809 3.182505 3.904824 4.501613 + 39 C 6.865812 7.977409 7.951671 9.264982 9.190397 + 40 H 7.480111 8.672081 8.718112 9.942673 9.992597 + 41 H 7.375271 8.347701 8.139901 9.683071 9.294392 + 42 H 7.098615 8.225785 8.270878 9.454102 9.499718 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863000 0.000000 + 23 H 4.285495 2.150095 0.000000 + 24 C 3.393078 1.390572 3.394088 0.000000 + 25 H 2.462880 3.389587 4.945823 2.152058 0.000000 + 26 H 4.947862 1.084926 2.471040 2.150717 4.290153 + 27 H 4.287921 2.152196 4.291523 1.084705 2.482300 + 28 C 3.566109 6.544335 5.807724 6.589427 5.958351 + 29 C 3.580636 6.414663 5.538969 6.547022 6.038720 + 30 C 4.788978 7.667804 6.709141 7.801020 7.209522 + 31 C 5.730992 8.824717 7.884872 8.897990 8.146123 + 32 C 5.750887 8.941119 8.093108 8.953744 8.114934 + 33 C 4.769498 7.873446 7.132239 7.866786 7.077829 + 34 H 3.016055 5.780744 5.185007 5.808091 5.264476 + 35 H 5.234945 7.869725 6.853775 8.057194 7.565867 + 36 H 6.700107 9.780943 8.794614 9.863011 9.089067 + 37 H 5.176796 8.200579 7.560379 8.144057 7.311618 + 38 S 2.897143 5.038871 4.176342 5.288226 5.135039 + 39 C 7.095518 10.350324 9.517891 10.321858 9.379556 + 40 H 7.875229 11.079524 10.132445 11.107037 10.211898 + 41 H 7.203119 10.674438 10.042760 10.504837 9.356881 + 42 H 7.478855 10.549162 9.658113 10.574213 9.727611 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482393 0.000000 + 28 C 7.526249 7.594328 0.000000 + 29 C 7.377472 7.581178 1.393627 0.000000 + 30 C 8.611910 8.822175 2.405464 1.393854 0.000000 + 31 C 9.789349 9.905906 2.773812 2.412341 1.389595 + 32 C 9.922280 9.940818 2.429750 2.813488 2.426441 + 33 C 8.853356 8.840662 1.388772 2.408903 2.769008 + 34 H 6.754762 6.794304 1.084543 2.154104 3.392228 + 35 H 8.769261 9.067893 3.392346 2.154450 1.084882 + 36 H 10.733856 10.866147 3.859489 3.390100 2.139669 + 37 H 9.165547 9.072539 2.138424 3.387195 3.854935 + 38 S 5.955842 6.329827 2.798882 1.781001 2.720702 + 39 C 11.332799 11.284336 3.807724 4.318122 3.809861 + 40 H 12.047686 12.091037 4.573176 4.826417 4.033985 + 41 H 11.693594 11.414070 4.237561 4.814554 4.360821 + 42 H 11.498092 11.536712 4.086644 4.820281 4.516634 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394702 0.000000 + 33 C 2.390852 1.396484 0.000000 + 34 H 3.858301 3.406729 2.145453 0.000000 + 35 H 2.144375 3.402684 3.853544 4.294845 0.000000 + 36 H 1.085775 2.149508 3.379692 4.943992 2.454221 + 37 H 3.378825 2.149964 1.086014 2.455481 4.939402 + 38 S 4.027405 4.592568 4.078231 2.967799 2.835327 + 39 C 2.528026 1.504655 2.523211 4.668120 4.671415 + 40 H 2.654931 2.155986 3.411871 5.518918 4.707798 + 41 H 3.131180 2.152671 2.964008 5.026322 5.214727 + 42 H 3.344723 2.155447 2.734016 4.791258 5.434989 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283092 0.000000 + 38 S 4.859478 4.936852 0.000000 + 39 C 2.734776 2.723845 6.096989 0.000000 + 40 H 2.423490 3.753170 6.565505 1.092293 0.000000 + 41 H 3.302590 3.008004 6.558226 1.095322 1.766997 + 42 H 3.646617 2.576629 6.585417 1.093105 1.771745 + 41 42 + 41 H 0.000000 + 42 H 1.763785 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.917488 -1.057009 3.057751 + 2 6 0 -3.227564 -0.641310 2.846338 + 3 6 0 -3.724371 -0.544633 1.552807 + 4 6 0 -2.934635 -0.853043 0.444295 + 5 6 0 -1.615304 -1.228493 0.686430 + 6 6 0 -1.102248 -1.352260 1.971285 + 7 1 0 -1.523869 -1.150106 4.063999 + 8 1 0 -3.865312 -0.402492 3.690597 + 9 1 0 -4.746908 -0.232417 1.373378 + 10 1 0 -0.077759 -1.665527 2.129160 + 11 53 0 -0.265054 -1.635879 -0.936015 + 12 6 0 -3.554103 -0.825315 -0.958064 + 13 8 0 -2.945900 -1.509291 -1.818397 + 14 8 0 -4.596592 -0.164807 -1.103338 + 15 6 0 1.786249 -1.119283 -0.663459 + 16 6 0 2.266204 -0.186327 0.171221 + 17 6 0 3.747650 0.036792 0.110156 + 18 6 0 4.281594 1.324288 -0.013610 + 19 6 0 4.626420 -1.049810 0.146057 + 20 6 0 5.653338 1.515857 -0.121658 + 21 1 0 3.616211 2.180852 -0.034732 + 22 6 0 6.000608 -0.857452 0.043528 + 23 1 0 4.225455 -2.050695 0.262413 + 24 6 0 6.519352 0.425479 -0.093162 + 25 1 0 6.047755 2.520822 -0.229131 + 26 1 0 6.666406 -1.713366 0.078008 + 27 1 0 7.590615 0.577124 -0.170521 + 28 6 0 0.148520 1.938469 -0.830664 + 29 6 0 0.119980 1.657601 0.534068 + 30 6 0 -0.984528 2.050062 1.288299 + 31 6 0 -2.045140 2.711209 0.680879 + 32 6 0 -2.041106 2.981863 -0.687304 + 33 6 0 -0.927427 2.581473 -1.428638 + 34 1 0 0.999277 1.637668 -1.432300 + 35 1 0 -1.031275 1.821303 2.347758 + 36 1 0 -2.901984 2.999539 1.282204 + 37 1 0 -0.898649 2.775213 -2.496844 + 38 16 0 1.464886 0.870717 1.396627 + 39 6 0 -3.190761 3.693801 -1.347170 + 40 1 0 -4.088689 3.655770 -0.726377 + 41 1 0 -2.948172 4.747974 -1.519214 + 42 1 0 -3.424935 3.249479 -2.318056 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2624608 0.1131831 0.1011876 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.8070381148 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.7700479844 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.7646339967 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.98D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000162 0.000004 -0.000002 Ang= 0.02 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37935408. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.67D-14 for 2522. + Iteration 1 A*A^-1 deviation from orthogonality is 1.14D-14 for 2522 1205. + Iteration 1 A^-1*A deviation from unit magnitude is 1.67D-14 for 2522. + Iteration 1 A^-1*A deviation from orthogonality is 5.52D-14 for 2969 2543. + Error on total polarization charges = 0.06431 + SCF Done: E(RwB97XD) = -8316.25187873 A.U. after 11 cycles + NFock= 11 Conv=0.29D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000126 0.000001957 0.000006469 + 2 6 0.000000589 0.000003435 0.000005591 + 3 6 -0.000001351 -0.000001086 0.000005826 + 4 6 0.000003146 -0.000001901 0.000007075 + 5 6 0.000001585 0.000000656 0.000001214 + 6 6 0.000005285 0.000002807 0.000012030 + 7 1 0.000001268 0.000005563 0.000007833 + 8 1 0.000001073 0.000003885 0.000006269 + 9 1 0.000001208 0.000000807 0.000004895 + 10 1 0.000002016 0.000000763 0.000002930 + 11 53 0.000002658 -0.000007922 0.000003173 + 12 6 0.000001815 0.000001972 0.000005572 + 13 8 0.000003920 -0.000010115 -0.000001030 + 14 8 -0.000008230 -0.000003936 0.000000778 + 15 6 -0.000005677 -0.000002132 -0.000003989 + 16 6 -0.000003079 -0.000004261 0.000001662 + 17 6 -0.000003957 0.000002797 0.000003080 + 18 6 0.000001454 0.000001209 -0.000002786 + 19 6 0.000001230 0.000000174 0.000000862 + 20 6 -0.000000540 0.000001510 -0.000003658 + 21 1 -0.000000430 0.000001075 -0.000004266 + 22 6 0.000000159 -0.000000664 0.000000628 + 23 1 0.000001100 -0.000002016 0.000004570 + 24 6 0.000000422 0.000000018 -0.000002154 + 25 1 -0.000000629 0.000002196 -0.000005535 + 26 1 0.000000606 -0.000001569 0.000002467 + 27 1 -0.000000242 0.000000479 -0.000002246 + 28 6 0.000001636 -0.000011504 -0.000005893 + 29 6 0.000003222 0.000001678 -0.000003278 + 30 6 -0.000005407 0.000007496 -0.000002950 + 31 6 0.000003986 0.000000314 -0.000000299 + 32 6 0.000004398 0.000006805 -0.000013378 + 33 6 -0.000004048 -0.000002796 -0.000002760 + 34 1 -0.000002109 0.000000844 -0.000001213 + 35 1 0.000000183 0.000002085 -0.000003949 + 36 1 -0.000001239 0.000004861 -0.000000356 + 37 1 -0.000000482 -0.000001854 -0.000005344 + 38 16 0.000000730 0.000003049 0.000005396 + 39 6 0.000000481 0.000004402 -0.000002661 + 40 1 -0.000005187 -0.000000298 -0.000005915 + 41 1 -0.000001482 -0.000002910 -0.000007925 + 42 1 -0.000000206 -0.000007875 -0.000006736 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000013378 RMS 0.000004086 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000029177 RMS 0.000003878 + Search for a local minimum. + Step number 93 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + 72 73 74 75 76 + 77 78 79 80 81 + 82 83 84 85 86 + 87 88 89 90 91 + 92 93 + DE= -3.01D-07 DEPred=-1.83D-08 R= 1.65D+01 + Trust test= 1.65D+01 RLast= 3.49D-03 DXMaxT set to 5.00D-02 + ITU= 0 1 -1 1 -1 -1 0 1 0 -1 1 1 1 -1 1 -1 1 -1 -1 1 + ITU= 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 1 + ITU= -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 1 + ITU= 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 0 + ITU= 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00012 0.00415 0.00490 0.00717 0.01236 + Eigenvalues --- 0.01513 0.01619 0.01667 0.01705 0.01735 + Eigenvalues --- 0.01765 0.01816 0.01869 0.01992 0.02128 + Eigenvalues --- 0.02199 0.02274 0.02322 0.02398 0.02435 + Eigenvalues --- 0.02452 0.02548 0.02571 0.02684 0.02706 + Eigenvalues --- 0.02748 0.02755 0.02826 0.02907 0.02947 + Eigenvalues --- 0.02967 0.03076 0.03207 0.05061 0.05717 + Eigenvalues --- 0.05857 0.06897 0.10548 0.10687 0.10819 + Eigenvalues --- 0.11074 0.11154 0.11291 0.11470 0.11630 + Eigenvalues --- 0.11722 0.12045 0.12154 0.12213 0.12231 + Eigenvalues --- 0.12453 0.12475 0.12522 0.13007 0.14070 + Eigenvalues --- 0.14311 0.15506 0.16422 0.17004 0.18168 + Eigenvalues --- 0.18714 0.18798 0.19079 0.19182 0.19308 + Eigenvalues --- 0.19376 0.19485 0.19511 0.20007 0.20867 + Eigenvalues --- 0.21276 0.21625 0.22433 0.24367 0.25924 + Eigenvalues --- 0.27153 0.28356 0.29232 0.31355 0.31974 + Eigenvalues --- 0.33008 0.33465 0.34158 0.34351 0.34842 + Eigenvalues --- 0.35731 0.36019 0.36063 0.36098 0.36114 + Eigenvalues --- 0.36131 0.36256 0.36281 0.36317 0.36450 + Eigenvalues --- 0.36550 0.36618 0.37264 0.38194 0.40257 + Eigenvalues --- 0.41908 0.42261 0.42451 0.42591 0.43112 + Eigenvalues --- 0.46019 0.47391 0.47776 0.47838 0.47909 + Eigenvalues --- 0.48052 0.50053 0.51674 0.51727 0.52310 + Eigenvalues --- 0.55315 0.57339 0.71835 0.83118 2.55553 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 + RFO step: Lambda=-6.27641727D-09. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=F Rises=T RFO-DIIS coefs: 1.35734 -0.34024 0.00145 -0.01856 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00070116 RMS(Int)= 0.00000030 + Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62787 0.00000 -0.00000 0.00000 -0.00000 2.62787 + R2 2.62679 0.00000 -0.00000 -0.00000 -0.00000 2.62679 + R3 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 + R4 2.62487 0.00000 0.00000 -0.00000 -0.00000 2.62487 + R5 2.04975 -0.00000 -0.00000 0.00000 0.00000 2.04975 + R6 2.63723 0.00000 -0.00000 0.00000 0.00000 2.63723 + R7 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 + R8 2.63224 0.00000 0.00000 0.00000 0.00000 2.63224 + R9 2.89759 0.00000 -0.00001 0.00002 0.00002 2.89760 + R10 2.62488 0.00000 -0.00001 0.00002 0.00001 2.62489 + R11 4.06246 -0.00000 -0.00002 0.00001 -0.00000 4.06246 + R12 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 + R13 4.03048 -0.00001 0.00003 -0.00002 0.00002 4.03050 + R14 2.37378 0.00001 -0.00000 0.00001 0.00000 2.37378 + R15 2.34825 0.00001 0.00001 -0.00000 0.00001 2.34826 + R16 2.53354 0.00000 0.00001 0.00000 0.00001 2.53355 + R17 2.83345 0.00000 -0.00000 0.00000 0.00000 2.83345 + R18 3.41255 -0.00000 0.00000 0.00001 0.00001 3.41257 + R19 2.64431 0.00000 0.00000 0.00000 0.00000 2.64431 + R20 2.64172 0.00000 0.00000 0.00000 0.00001 2.64173 + R21 2.62533 0.00000 0.00000 0.00000 0.00000 2.62533 + R22 2.05006 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 + R23 2.62931 0.00000 -0.00000 0.00000 -0.00000 2.62930 + R24 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 + R25 2.63189 0.00000 -0.00000 -0.00000 -0.00000 2.63189 + R26 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 + R27 2.62780 -0.00000 0.00000 -0.00000 0.00000 2.62780 + R28 2.05021 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3.591872 2.355963 2.850183 + 14 O 5.028768 4.207305 2.821398 2.372979 3.636330 + 15 C 5.250628 6.138861 5.967326 4.856392 3.661227 + 16 C 5.156826 6.127297 6.158134 5.250346 4.051743 + 17 C 6.478975 7.523177 7.632040 6.749384 5.540122 + 18 C 7.316391 8.272044 8.368875 7.551227 6.463589 + 19 C 7.162427 8.315210 8.483440 7.569420 6.267574 + 20 C 8.604769 9.608763 9.746091 8.926451 7.811224 + 21 H 7.117980 7.943437 7.989252 7.234893 6.285695 + 22 C 8.474696 9.646763 9.846279 8.944144 7.651947 + 23 H 6.821868 8.013189 8.193495 7.261843 5.913584 + 24 C 9.127081 10.236099 10.420210 9.555031 8.337527 + 25 H 9.329769 10.270498 10.395227 9.618470 8.579914 + 26 H 9.110012 10.329699 10.559743 9.646422 8.318150 + 27 H 10.173142 11.296679 11.500136 10.639607 9.420282 + 28 C 5.326372 5.619914 5.182053 4.350712 3.930249 + 29 C 4.230112 4.673479 4.546174 3.954879 3.371073 + 30 C 3.695883 3.834675 3.782514 3.597082 3.392196 + 31 C 4.458071 4.163482 3.766069 3.681013 3.963161 + 32 C 5.510648 5.199608 4.505250 4.097592 4.449807 + 33 C 5.861778 5.828168 5.147473 4.397778 4.412446 + 34 H 5.994956 6.432594 5.999722 5.020852 4.421191 + 35 H 3.094216 3.336740 3.670780 3.793208 3.520811 + 36 H 4.537238 3.976860 3.648495 3.942345 4.459362 + 37 H 6.826099 6.757704 5.951775 5.096346 5.166008 + 38 S 4.232605 5.138548 5.380708 4.819730 3.794212 + 39 C 6.604002 6.033137 5.164488 4.894434 5.554583 + 40 H 6.424040 5.656428 4.794871 4.800739 5.655560 + 41 H 7.465725 6.943402 6.170277 5.936011 6.509050 + 42 H 7.051390 6.469362 5.428527 4.969712 5.687800 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144316 0.000000 + 8 H 3.390074 2.486098 0.000000 + 9 H 3.859419 4.297621 2.485078 0.000000 + 10 H 1.082884 2.469931 4.287066 4.942267 0.000000 + 11 I 3.038697 5.178869 5.990715 5.233563 3.071012 + 12 C 3.856228 5.426659 4.678217 2.685137 4.724616 + 13 O 4.217293 6.062504 5.693789 3.880901 4.882004 + 14 O 4.803540 6.092130 4.855233 2.482225 5.755106 + 15 C 3.916578 5.771221 7.170221 6.900533 3.401723 + 16 C 3.993183 5.517889 7.073004 7.115412 3.393477 + 17 C 5.377145 6.695479 8.424234 8.592019 4.648406 + 18 C 6.331458 7.513335 9.114330 9.265860 5.703806 + 19 C 6.019989 7.292895 9.224511 9.488533 5.142110 + 20 C 7.631637 8.725580 10.431348 10.651348 6.930478 + 21 H 6.226425 7.369670 8.747586 8.817194 5.755108 + 22 C 7.376373 8.536195 10.528188 10.847397 6.476825 + 23 H 5.638531 6.951189 8.940383 9.221922 4.706535 + 24 C 8.093780 9.189951 11.083312 11.380160 7.268568 + 25 H 8.423873 9.446220 11.053150 11.254598 7.785051 + 26 H 8.004158 9.126093 11.210944 11.581604 7.049353 + 27 H 9.158249 10.197297 12.128539 12.459883 8.313897 + 28 C 4.500086 6.025338 6.484204 5.791697 4.669792 + 29 C 3.552662 4.801291 5.485941 5.288046 3.691921 + 30 C 3.472482 4.271296 4.482130 4.401036 3.916461 + 31 C 4.367091 5.161390 4.698663 4.055303 5.013069 + 32 C 5.171434 6.319258 5.827998 4.680692 5.778867 + 33 C 5.203296 6.668264 6.615155 5.510935 5.605925 + 34 H 4.994830 6.660190 7.354192 6.663269 4.976164 + 35 H 3.196350 3.467142 3.844320 4.354635 3.621608 + 36 H 4.759962 5.183725 4.279318 3.722436 5.519391 + 37 H 6.087294 7.672268 7.563577 6.233220 6.465758 + 38 S 3.443972 4.486816 5.940734 6.308616 3.057648 + 39 C 6.391317 7.452852 6.529723 5.025071 7.107056 + 40 H 6.426233 7.256032 6.004757 4.469914 7.251072 + 41 H 7.267812 8.247645 7.385789 6.035630 7.918279 + 42 H 6.705986 7.981763 7.045729 5.243849 7.425633 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387546 0.000000 + 13 O 2.825165 1.256151 0.000000 + 14 O 4.577619 1.242646 2.245831 0.000000 + 15 C 2.132848 5.356503 4.886593 6.468745 0.000000 + 16 C 3.119952 5.962982 5.733476 6.979962 1.340697 + 17 C 4.471473 7.429476 7.135217 8.434203 2.404629 + 18 C 5.503258 8.179667 7.969974 9.067618 3.552576 + 19 C 5.043904 8.257658 7.836418 9.349108 2.954078 + 20 C 6.754612 9.536953 9.272272 10.432811 4.710922 + 21 H 5.517660 7.829329 7.736717 8.607441 3.825709 + 22 C 6.389399 9.607028 9.161393 10.681426 4.281266 + 23 H 4.666144 7.969463 7.486737 9.124122 2.770203 + 24 C 7.140632 10.187447 9.813743 11.177146 5.011426 + 25 H 7.591475 10.194039 9.982510 11.012342 5.621454 + 26 H 7.005696 10.311157 9.799725 11.430084 4.971757 + 27 H 8.197322 11.260049 10.866730 12.245153 6.067307 + 28 C 3.599995 4.622371 4.736939 5.197736 3.472743 + 29 C 3.627004 4.678245 4.995762 5.314422 3.452665 + 30 C 4.364319 4.461773 5.114369 4.864320 4.639982 + 31 C 4.967588 4.178872 4.986047 4.237487 5.581881 + 32 C 4.953766 4.105682 4.718565 4.074851 5.609578 + 33 C 4.297678 4.327959 4.578420 4.595135 4.652405 + 34 H 3.544809 5.199150 5.061851 5.888818 2.968600 + 35 H 4.828564 4.927724 5.665605 5.343065 5.064586 + 36 H 5.775451 4.479164 5.470984 4.308477 6.536596 + 37 H 4.722384 4.732124 4.797423 4.926622 5.073227 + 38 S 3.836046 5.796987 5.953984 6.637455 2.882218 + 39 C 6.093763 4.550391 5.229717 4.114008 6.957136 + 40 H 6.532704 4.519967 5.402312 3.873788 7.571386 + 41 H 6.948840 5.634017 6.263593 5.198629 7.586966 + 42 H 5.979559 4.296679 4.807523 3.807553 6.998296 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499398 0.000000 + 18 C 2.525474 1.399309 0.000000 + 19 C 2.513335 1.397942 2.404309 0.000000 + 20 C 3.802109 2.423440 1.389265 2.776478 0.000000 + 21 H 2.732888 2.152970 1.084841 3.389744 2.144674 + 22 C 3.796384 2.424869 2.778174 1.391368 2.404258 + 23 H 2.706071 2.146880 3.386712 1.084474 3.860906 + 24 C 4.305070 2.806216 2.412833 2.411824 1.392736 + 25 H 4.667896 3.402359 2.144170 3.861387 1.084929 + 26 H 4.658573 3.403423 3.863036 2.146270 3.390286 + 27 H 5.389731 3.890920 3.395957 3.396115 2.153289 + 28 C 3.162690 4.177603 4.257111 5.470991 5.565800 + 29 C 2.852643 3.995667 4.210432 5.271397 5.573596 + 30 C 4.100711 5.275770 5.472804 6.511278 6.806773 + 31 C 5.219402 6.405651 6.513789 7.677210 7.831625 + 32 C 5.415386 6.543338 6.570551 7.835861 7.852725 + 33 C 4.518710 5.540351 5.541734 6.819524 6.792743 + 34 H 2.739226 3.534485 3.588896 4.781818 4.835907 + 35 H 4.431753 5.570428 5.835171 6.715831 7.132729 + 36 H 6.171960 7.373414 7.489025 8.623483 8.795509 + 37 H 5.089674 5.989830 5.924438 7.220446 7.081267 + 38 S 1.805852 2.749837 3.182431 3.904958 4.501577 + 39 C 6.865700 7.977094 7.951224 9.264669 9.189842 + 40 H 7.480270 8.671927 8.717579 9.942658 9.991909 + 41 H 7.374846 8.346977 8.139031 9.682289 9.293338 + 42 H 7.098501 8.225681 8.270938 9.453892 9.499776 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862996 0.000000 + 23 H 4.285498 2.150089 0.000000 + 24 C 3.393074 1.390573 3.394085 0.000000 + 25 H 2.462864 3.389584 4.945815 2.152058 0.000000 + 26 H 4.947858 1.084926 2.471028 2.150719 4.290153 + 27 H 4.287916 2.152199 4.291520 1.084705 2.482302 + 28 C 3.565637 6.543898 5.807509 6.588899 5.957746 + 29 C 3.580291 6.414525 5.538963 6.546808 6.038385 + 30 C 4.788680 7.667793 6.709227 7.800931 7.209277 + 31 C 5.730608 8.824570 7.884880 8.897744 8.145713 + 32 C 5.750418 8.940754 8.092973 8.953263 8.114316 + 33 C 4.768984 7.872929 7.131991 7.866155 7.077100 + 34 H 3.015509 5.780162 5.184730 5.807394 5.263715 + 35 H 5.234783 7.869919 6.853976 8.057336 7.565849 + 36 H 6.699748 9.780880 8.794689 9.862844 9.088710 + 37 H 5.176218 8.199885 7.560031 8.143225 7.310700 + 38 S 2.896959 5.038991 4.176531 5.288279 5.134948 + 39 C 7.095078 10.349894 9.517693 10.321321 9.378915 + 40 H 7.874537 11.079309 10.132703 11.106521 10.210962 + 41 H 7.202318 10.673476 10.042110 10.503754 9.355737 + 42 H 7.479063 10.548977 9.657821 10.574150 9.727765 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482399 0.000000 + 28 C 7.525828 7.593765 0.000000 + 29 C 7.377366 7.580951 1.393629 0.000000 + 30 C 8.611944 8.822083 2.405453 1.393849 0.000000 + 31 C 9.789245 9.905639 2.773803 2.412342 1.389595 + 32 C 9.921938 9.940288 2.429749 2.813496 2.426440 + 33 C 8.852851 8.839972 1.388771 2.408909 2.769000 + 34 H 6.754196 6.793562 1.084538 2.154118 3.392225 + 35 H 8.769510 9.068057 3.392335 2.154443 1.084882 + 36 H 10.733846 10.865965 3.859483 3.390103 2.139673 + 37 H 9.164850 9.071619 2.138422 3.387199 3.854929 + 38 S 5.955995 6.329878 2.798871 1.781003 2.720723 + 39 C 11.332377 11.283738 3.807732 4.318132 3.809858 + 40 H 12.047563 12.090419 4.573327 4.826419 4.033803 + 41 H 11.692614 11.412890 4.237085 4.814637 4.361421 + 42 H 11.497840 11.536660 4.086965 4.820219 4.516220 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394698 0.000000 + 33 C 2.390844 1.396484 0.000000 + 34 H 3.858286 3.406711 2.145427 0.000000 + 35 H 2.144373 3.402679 3.853535 4.294848 0.000000 + 36 H 1.085778 2.149504 3.379686 4.943981 2.454222 + 37 H 3.378819 2.149966 1.086015 2.455443 4.939394 + 38 S 4.027421 4.592578 4.078226 2.967804 2.835364 + 39 C 2.528020 1.504656 2.523221 4.668105 4.671405 + 40 H 2.654664 2.156005 3.412090 5.519131 4.707517 + 41 H 3.131950 2.152676 2.963268 5.025524 5.215602 + 42 H 3.344217 2.155419 2.734540 4.791764 5.434383 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283088 0.000000 + 38 S 4.859503 4.936840 0.000000 + 39 C 2.734760 2.723861 6.097001 0.000000 + 40 H 2.422973 3.753539 6.565494 1.092299 0.000000 + 41 H 3.303838 3.006625 6.558340 1.095311 1.767017 + 42 H 3.645825 2.577699 6.585348 1.093110 1.771728 + 41 42 + 41 H 0.000000 + 42 H 1.763790 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.917320 -1.059373 3.057378 + 2 6 0 -3.227388 -0.643439 2.846381 + 3 6 0 -3.724267 -0.545664 1.552961 + 4 6 0 -2.934617 -0.853208 0.444147 + 5 6 0 -1.615305 -1.228980 0.685898 + 6 6 0 -1.102168 -1.353805 1.970623 + 7 1 0 -1.523646 -1.153300 4.063527 + 8 1 0 -3.865075 -0.405286 3.690874 + 9 1 0 -4.746791 -0.233220 1.373854 + 10 1 0 -0.077704 -1.667317 2.128172 + 11 53 0 -0.265221 -1.635337 -0.936942 + 12 6 0 -3.554163 -0.824240 -0.958161 + 13 8 0 -2.946093 -1.507602 -1.819080 + 14 8 0 -4.596589 -0.163496 -1.102841 + 15 6 0 1.786136 -1.119030 -0.664174 + 16 6 0 2.266084 -0.186639 0.171149 + 17 6 0 3.747519 0.036601 0.110250 + 18 6 0 4.281436 1.324218 -0.012394 + 19 6 0 4.626337 -1.049999 0.145191 + 20 6 0 5.653175 1.515924 -0.120280 + 21 1 0 3.616040 2.180790 -0.032753 + 22 6 0 6.000517 -0.857514 0.042818 + 23 1 0 4.225411 -2.051000 0.260699 + 24 6 0 6.519226 0.425551 -0.092751 + 25 1 0 6.047557 2.520997 -0.226868 + 26 1 0 6.666338 -1.713441 0.076551 + 27 1 0 7.590484 0.577298 -0.169974 + 28 6 0 0.149018 1.939138 -0.829705 + 29 6 0 0.120012 1.657190 0.534797 + 30 6 0 -0.984744 2.049086 1.288950 + 31 6 0 -2.045100 2.710804 0.681704 + 32 6 0 -2.040584 2.982566 -0.686254 + 33 6 0 -0.926677 2.582700 -1.427527 + 34 1 0 0.999992 1.638884 -1.431297 + 35 1 0 -1.031913 1.819390 2.348187 + 36 1 0 -2.902125 2.998727 1.282973 + 37 1 0 -0.897489 2.777357 -2.495556 + 38 16 0 1.464638 0.869615 1.397164 + 39 6 0 -3.190056 3.694952 -1.345958 + 40 1 0 -4.087681 3.658051 -0.724649 + 41 1 0 -2.946736 4.748795 -1.518923 + 42 1 0 -3.425129 3.250076 -2.316378 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2624416 0.1131860 0.1011923 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.8146552464 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.7776658194 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.7722519741 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.98D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000286 0.000004 0.000023 Ang= -0.03 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37956747. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.25D-14 for 884. + Iteration 1 A*A^-1 deviation from orthogonality is 6.98D-15 for 1531 35. + Iteration 1 A^-1*A deviation from unit magnitude is 2.25D-14 for 884. + Iteration 1 A^-1*A deviation from orthogonality is 1.87D-14 for 2992 2544. + Error on total polarization charges = 0.06431 + SCF Done: E(RwB97XD) = -8316.25187819 A.U. after 11 cycles + NFock= 11 Conv=0.36D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000702 0.000002573 0.000006732 + 2 6 0.000000752 0.000003766 0.000006806 + 3 6 0.000000601 0.000002324 0.000005550 + 4 6 0.000000687 -0.000002786 0.000003123 + 5 6 0.000000693 -0.000001924 0.000006497 + 6 6 0.000001252 0.000000643 0.000004857 + 7 1 0.000001457 0.000005067 0.000007592 + 8 1 0.000001178 0.000004463 0.000006452 + 9 1 0.000000732 0.000000047 0.000004407 + 10 1 0.000001276 0.000001437 0.000004602 + 11 53 0.000001852 -0.000003201 0.000003681 + 12 6 -0.000000048 -0.000003865 0.000001952 + 13 8 0.000002138 -0.000006651 0.000002268 + 14 8 -0.000001115 -0.000004679 0.000002688 + 15 6 -0.000002300 -0.000005027 0.000002904 + 16 6 -0.000000752 0.000002820 0.000001794 + 17 6 -0.000000531 0.000000003 0.000000643 + 18 6 -0.000000261 0.000000630 -0.000002507 + 19 6 0.000000024 -0.000001185 0.000001388 + 20 6 -0.000000634 0.000001515 -0.000004118 + 21 1 -0.000000657 0.000001382 -0.000004753 + 22 6 -0.000000155 0.000000084 0.000000076 + 23 1 0.000001211 -0.000001914 0.000004373 + 24 6 -0.000000148 -0.000000747 -0.000001403 + 25 1 -0.000000892 0.000001968 -0.000005847 + 26 1 0.000000329 -0.000001538 0.000002646 + 27 1 -0.000000402 0.000000517 -0.000002483 + 28 6 -0.000002100 0.000003490 -0.000004614 + 29 6 -0.000001084 0.000000009 0.000000120 + 30 6 0.000000489 0.000001375 -0.000002453 + 31 6 -0.000000272 0.000003284 -0.000000215 + 32 6 -0.000004642 -0.000003796 -0.000003100 + 33 6 0.000001769 -0.000001310 -0.000004902 + 34 1 0.000000176 -0.000005277 -0.000005388 + 35 1 0.000001697 0.000004424 -0.000000901 + 36 1 -0.000000129 0.000003044 -0.000002968 + 37 1 -0.000001377 -0.000003702 -0.000007187 + 38 16 0.000000212 0.000002805 0.000000749 + 39 6 -0.000000280 0.000001068 -0.000006138 + 40 1 0.000000788 0.000000106 -0.000007354 + 41 1 -0.000001882 0.000002186 -0.000008671 + 42 1 -0.000000352 -0.000003430 -0.000006899 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000008671 RMS 0.000003205 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000014254 RMS 0.000001982 + Search for a local minimum. + Step number 94 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + 72 73 74 75 76 + 77 78 79 80 81 + 82 83 84 85 86 + 87 88 89 90 91 + 92 93 94 + DE= 5.46D-07 DEPred=-6.61D-09 R=-8.26D+01 + Trust test=-8.26D+01 RLast= 4.79D-03 DXMaxT set to 5.00D-02 + ITU= -1 0 1 -1 1 -1 -1 0 1 0 -1 1 1 1 -1 1 -1 1 -1 -1 + ITU= 1 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 1 + ITU= 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 -1 + ITU= 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 0 + ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00014 0.00457 0.00494 0.00725 0.01226 + Eigenvalues --- 0.01511 0.01598 0.01686 0.01728 0.01738 + Eigenvalues --- 0.01769 0.01832 0.01872 0.01912 0.02127 + Eigenvalues --- 0.02202 0.02284 0.02322 0.02377 0.02433 + Eigenvalues --- 0.02457 0.02547 0.02566 0.02641 0.02694 + Eigenvalues --- 0.02728 0.02757 0.02798 0.02905 0.02932 + Eigenvalues --- 0.02957 0.03038 0.03199 0.04960 0.05715 + Eigenvalues --- 0.05785 0.06934 0.10557 0.10701 0.10890 + Eigenvalues --- 0.11130 0.11176 0.11308 0.11559 0.11648 + Eigenvalues --- 0.11717 0.12054 0.12156 0.12189 0.12231 + Eigenvalues --- 0.12472 0.12490 0.12570 0.12908 0.14150 + Eigenvalues --- 0.14519 0.15426 0.15913 0.17027 0.18068 + Eigenvalues --- 0.18725 0.18742 0.19073 0.19201 0.19285 + Eigenvalues --- 0.19380 0.19491 0.19511 0.19958 0.20892 + Eigenvalues --- 0.21198 0.21627 0.22203 0.24335 0.26016 + Eigenvalues --- 0.27074 0.28400 0.29241 0.30562 0.31655 + Eigenvalues --- 0.32922 0.33511 0.33949 0.34178 0.34768 + Eigenvalues --- 0.35770 0.35981 0.36060 0.36075 0.36112 + Eigenvalues --- 0.36129 0.36251 0.36271 0.36286 0.36456 + Eigenvalues --- 0.36480 0.36616 0.36792 0.38168 0.40292 + Eigenvalues --- 0.42037 0.42271 0.42447 0.42627 0.43080 + Eigenvalues --- 0.46337 0.47406 0.47791 0.47858 0.47998 + Eigenvalues --- 0.48074 0.50667 0.51698 0.51714 0.52577 + Eigenvalues --- 0.55518 0.56670 0.72497 0.83090 2.49921 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 + RFO step: Lambda=-1.82402267D-09. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + DIIS inversion failure, remove point 3. + RFO-DIIS uses 2 points instead of 10 + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T RFO-DIIS coefs: 0.48920 0.51080 0.00000 0.00000 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00029079 RMS(Int)= 0.00000012 + Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62787 0.00000 0.00000 0.00000 0.00000 2.62788 + 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Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.456029 -2.875441 2.220546 + 2 6 0 -2.805101 -2.547948 2.301490 + 3 6 0 -3.427092 -1.902704 1.240278 + 4 6 0 -2.726591 -1.565632 0.081277 + 5 6 0 -1.368136 -1.871553 0.046066 + 6 6 0 -0.729000 -2.534672 1.085865 + 7 1 0 -0.963881 -3.392267 3.037136 + 8 1 0 -3.374912 -2.805009 3.187924 + 9 1 0 -4.480601 -1.650958 1.284973 + 10 1 0 0.324477 -2.776962 1.021650 + 11 53 0 -0.152726 -1.319750 -1.639079 + 12 6 0 -3.476063 -0.941876 -1.102095 + 13 8 0 -2.907266 -1.069592 -2.214784 + 14 8 0 -4.569543 -0.403801 -0.859299 + 15 6 0 1.875895 -0.783675 -1.256529 + 16 6 0 2.368647 -0.312615 -0.102072 + 17 6 0 3.819425 0.065512 -0.123482 + 18 6 0 4.251742 1.305846 0.358950 + 19 6 0 4.768611 -0.810606 -0.657995 + 20 6 0 5.591250 1.667188 0.286797 + 21 1 0 3.531364 1.995945 0.785212 + 22 6 0 6.111013 -0.450934 -0.725063 + 23 1 0 4.448477 -1.782908 -1.016084 + 24 6 0 6.527312 0.789942 -0.255366 + 25 1 0 5.905455 2.638159 0.654986 + 26 1 0 6.833026 -1.146745 -1.139320 + 27 1 0 7.573926 1.070590 -0.304576 + 28 6 0 0.028839 1.800636 0.146875 + 29 6 0 0.147392 0.906006 1.208843 + 30 6 0 -0.905292 0.777685 2.113392 + 31 6 0 -2.060123 1.533546 1.952119 + 32 6 0 -2.202636 2.418368 0.883486 + 33 6 0 -1.139127 2.534554 -0.014072 + 34 1 0 0.837637 1.910628 -0.567248 + 35 1 0 -0.837022 0.071134 2.933814 + 36 1 0 -2.874147 1.412244 2.660332 + 37 1 0 -1.223742 3.212690 -0.858111 + 38 16 0 1.617082 -0.050962 1.518968 + 39 6 0 -3.454308 3.234134 0.705054 + 40 1 0 -4.285222 2.814346 1.276435 + 41 1 0 -3.299946 4.263133 1.047172 + 42 1 0 -3.748707 3.279879 -0.346668 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390612 0.000000 + 3 C 2.406707 1.389023 0.000000 + 4 C 2.811832 2.429085 1.395565 0.000000 + 5 C 2.396640 2.758500 2.380423 1.392921 0.000000 + 6 C 1.390035 2.405851 2.775415 2.436925 1.389030 + 7 H 1.084499 2.155028 3.393363 3.896260 3.379718 + 8 H 2.150092 1.084679 2.147139 3.406998 3.843145 + 9 H 3.394510 2.155272 1.084092 2.129018 3.357230 + 10 H 2.148779 3.388908 3.858290 3.414768 2.153246 + 11 I 4.360674 4.906287 4.399091 3.105618 2.149749 + 12 C 4.342714 3.822833 2.532252 1.533346 2.574089 + 13 O 5.003932 4.753178 3.591900 2.355970 2.850176 + 14 O 5.028760 4.207281 2.821370 2.372974 3.636343 + 15 C 5.250453 6.138720 5.967239 4.856342 3.661143 + 16 C 5.156624 6.127112 6.157993 5.250249 4.051639 + 17 C 6.478741 7.522966 7.631889 6.749287 5.540014 + 18 C 7.316238 8.271894 8.368753 7.551133 6.463496 + 19 C 7.162100 8.314928 8.483258 7.569322 6.267453 + 20 C 8.604592 9.608594 9.745961 8.926357 7.811127 + 21 H 7.117912 7.943353 7.989159 7.234801 6.285616 + 22 C 8.474371 9.646480 9.846098 8.944046 7.651827 + 23 H 6.821480 8.012864 8.193297 7.261749 5.913459 + 24 C 9.126823 10.235867 10.420051 9.554935 8.337417 + 25 H 9.329641 10.270369 10.395116 9.618379 8.579826 + 26 H 9.109639 10.329378 10.559545 9.646326 8.318025 + 27 H 10.172880 11.296442 11.499976 10.639511 9.420171 + 28 C 5.326410 5.619944 5.182058 4.350685 3.930226 + 29 C 4.230111 4.673424 4.546073 3.954766 3.371011 + 30 C 3.695960 3.834644 3.782366 3.596909 3.392127 + 31 C 4.458267 4.163610 3.766050 3.680914 3.963153 + 32 C 5.510858 5.199807 4.505358 4.097599 4.449841 + 33 C 5.861910 5.828304 5.147566 4.397801 4.412465 + 34 H 5.994927 6.432581 5.999714 5.020825 4.421140 + 35 H 3.094224 3.336579 3.670499 3.792946 3.520683 + 36 H 4.537479 3.977016 3.648449 3.942213 4.459348 + 37 H 6.826230 6.757864 5.951910 5.096406 5.166034 + 38 S 4.232482 5.138383 5.380549 4.819613 3.794143 + 39 C 6.604297 6.033453 5.164718 4.894530 5.554676 + 40 H 6.424123 5.656473 4.794607 4.800202 5.655162 + 41 H 7.465660 6.943271 6.170171 5.936008 6.509108 + 42 H 7.052299 6.470448 5.429640 4.970597 5.688463 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144317 0.000000 + 8 H 3.390072 2.486098 0.000000 + 9 H 3.859418 4.297622 2.485077 0.000000 + 10 H 1.082886 2.469949 4.287075 4.942267 0.000000 + 11 I 3.038659 5.178830 5.990696 5.233573 3.070940 + 12 C 3.856232 5.426667 4.678222 2.685142 4.724610 + 13 O 4.217296 6.062526 5.693823 3.880936 4.881985 + 14 O 4.803545 6.092121 4.855200 2.482180 5.755110 + 15 C 3.916411 5.771017 7.170072 6.900468 3.401498 + 16 C 3.993012 5.517665 7.072805 7.115284 3.393286 + 17 C 5.376955 6.695204 8.424001 8.591883 4.648188 + 18 C 6.331332 7.513166 9.114169 9.265745 5.703675 + 19 C 6.019732 7.292491 9.224191 9.488374 5.141798 + 20 C 7.631494 8.725376 10.431163 10.651228 6.930324 + 21 H 6.226362 7.369614 8.747504 8.817100 5.755056 + 22 C 7.376123 8.535789 10.527863 10.847239 6.476528 + 23 H 5.638227 6.950701 8.940011 9.221752 4.706153 + 24 C 8.093579 9.189636 11.083049 11.380018 7.268338 + 25 H 8.423766 9.446081 11.053012 11.254492 7.784940 + 26 H 8.003876 9.125618 11.210570 11.581433 7.049015 + 27 H 9.158046 10.196974 12.128268 12.459740 8.313666 + 28 C 4.500102 6.025392 6.484248 5.791703 4.669801 + 29 C 3.552668 4.801326 5.485893 5.287928 3.691972 + 30 C 3.472549 4.271445 4.482114 4.400844 3.916599 + 31 C 4.367228 5.161651 4.698824 4.055227 5.013240 + 32 C 5.171572 6.319510 5.828235 4.680783 5.779000 + 33 C 5.203375 6.668418 6.615320 5.511033 5.605985 + 34 H 4.994780 6.660161 7.354191 6.663278 4.976086 + 35 H 3.196375 3.467264 3.844172 4.354302 3.621755 + 36 H 4.760120 5.184055 4.279526 3.722300 5.519595 + 37 H 6.087362 7.672414 7.563771 6.233379 6.465788 + 38 S 3.443907 4.486705 5.940555 6.308445 3.057651 + 39 C 6.391513 7.453189 6.530099 5.025307 7.107231 + 40 H 6.426120 7.256268 6.004965 4.469585 7.250998 + 41 H 7.267834 8.247564 7.385599 6.035477 7.918336 + 42 H 6.706697 7.982664 7.046909 5.245100 7.426200 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387582 0.000000 + 13 O 2.825155 1.256152 0.000000 + 14 O 4.577694 1.242647 2.245836 0.000000 + 15 C 2.132844 5.356522 4.886576 6.468830 0.000000 + 16 C 3.119941 5.962940 5.733395 6.979984 1.340699 + 17 C 4.471461 7.429446 7.135150 8.434243 2.404625 + 18 C 5.503200 8.179601 7.969830 9.067639 3.552537 + 19 C 5.043938 8.257669 7.836437 9.349177 2.954111 + 20 C 6.754559 9.536898 9.272144 10.432845 4.710887 + 21 H 5.517566 7.829224 7.736500 8.607432 3.825646 + 22 C 6.389420 9.607039 9.161405 10.681503 4.281284 + 23 H 4.666231 7.969509 7.486832 9.124209 2.770281 + 24 C 7.140614 10.187427 9.813687 11.177206 5.011415 + 25 H 7.591398 10.193962 9.982337 11.012364 5.621405 + 26 H 7.005742 10.311192 9.799789 11.430177 4.971791 + 27 H 8.197303 11.260032 10.866676 12.245218 6.067295 + 28 C 3.599917 4.622298 4.736703 5.197792 3.472726 + 29 C 3.626943 4.678091 4.995513 5.314347 3.452652 + 30 C 4.364243 4.461514 5.114043 4.864107 4.639958 + 31 C 4.967510 4.178615 4.985685 4.237283 5.581861 + 32 C 4.953684 4.105531 4.718224 4.074823 5.609560 + 33 C 4.297591 4.327890 4.578135 4.595225 4.652386 + 34 H 3.544711 5.199120 5.061658 5.888927 2.968561 + 35 H 4.828475 4.927402 5.665265 5.342750 5.064543 + 36 H 5.775366 4.478843 5.470591 4.308154 6.536571 + 37 H 4.722287 4.732113 4.797161 4.926802 5.073206 + 38 S 3.836053 5.796881 5.953842 6.637392 2.882228 + 39 C 6.093706 4.550309 5.229414 4.114063 6.957130 + 40 H 6.532112 4.518998 5.401143 3.872811 7.571065 + 41 H 6.949066 5.634047 6.263587 5.198729 7.587269 + 42 H 5.979798 4.297466 4.807887 3.808681 6.998319 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499398 0.000000 + 18 C 2.525471 1.399309 0.000000 + 19 C 2.513338 1.397942 2.404308 0.000000 + 20 C 3.802107 2.423440 1.389265 2.776479 0.000000 + 21 H 2.732880 2.152968 1.084841 3.389742 2.144675 + 22 C 3.796386 2.424869 2.778173 1.391368 2.404258 + 23 H 2.706080 2.146882 3.386712 1.084474 3.860906 + 24 C 4.305070 2.806216 2.412833 2.411824 1.392737 + 25 H 4.667892 3.402359 2.144170 3.861387 1.084929 + 26 H 4.658576 3.403423 3.863035 2.146270 3.390286 + 27 H 5.389730 3.890919 3.395956 3.396115 2.153289 + 28 C 3.162674 4.177593 4.257076 5.470999 5.565771 + 29 C 2.852632 3.995666 4.210448 5.271385 5.573613 + 30 C 4.100696 5.275769 5.472843 6.511253 6.806814 + 31 C 5.219389 6.405648 6.513806 7.677196 7.831646 + 32 C 5.415369 6.543327 6.570528 7.835861 7.852705 + 33 C 4.518694 5.540340 5.541690 6.819538 6.792704 + 34 H 2.739195 3.534464 3.588832 4.781831 4.835856 + 35 H 4.431725 5.570422 5.835235 6.715779 7.132796 + 36 H 6.171945 7.373413 7.489057 8.623462 8.795545 + 37 H 5.089659 5.989819 5.924374 7.220474 7.081208 + 38 S 1.805848 2.749823 3.182452 3.904915 4.501589 + 39 C 6.865689 7.977081 7.951181 9.264675 9.189798 + 40 H 7.480116 8.671860 8.717631 9.942544 9.992000 + 41 H 7.375038 8.347209 8.139238 9.682563 9.293572 + 42 H 7.098441 8.225484 8.270543 9.453766 9.499308 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862995 0.000000 + 23 H 4.285498 2.150087 0.000000 + 24 C 3.393075 1.390572 3.394083 0.000000 + 25 H 2.462866 3.389584 4.945815 2.152058 0.000000 + 26 H 4.947857 1.084926 2.471025 2.150718 4.290153 + 27 H 4.287916 2.152199 4.291518 1.084705 2.482302 + 28 C 3.565571 6.543904 5.807535 6.588889 5.957704 + 29 C 3.580320 6.414518 5.538943 6.546813 6.038411 + 30 C 4.788751 7.667780 6.709180 7.800947 7.209340 + 31 C 5.730638 8.824563 7.884857 8.897752 8.145745 + 32 C 5.750379 8.940754 8.092984 8.953254 8.114288 + 33 C 4.768903 7.872939 7.132028 7.866142 7.077041 + 34 H 3.015392 5.780170 5.184769 5.807376 5.263643 + 35 H 5.234901 7.869888 6.853880 8.057356 7.565955 + 36 H 6.699803 9.780870 8.794649 9.862860 9.088768 + 37 H 5.176100 8.199906 7.560094 8.143209 7.310609 + 38 S 2.897016 5.038955 4.176473 5.288265 5.134976 + 39 C 7.095008 10.349894 9.517722 10.321299 9.378852 + 40 H 7.874649 11.079248 10.132516 11.106553 10.211128 + 41 H 7.202469 10.673771 10.042395 10.504031 9.355948 + 42 H 7.478574 10.548754 9.657834 10.573774 9.727177 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482399 0.000000 + 28 C 7.525843 7.593754 0.000000 + 29 C 7.377354 7.580958 1.393626 0.000000 + 30 C 8.611918 8.822102 2.405456 1.393850 0.000000 + 31 C 9.789231 9.905650 2.773807 2.412341 1.389593 + 32 C 9.921943 9.940280 2.429747 2.813490 2.426440 + 33 C 8.852873 8.839959 1.388771 2.408905 2.769002 + 34 H 6.754220 6.793545 1.084538 2.154113 3.392225 + 35 H 8.769453 9.068083 3.392333 2.154439 1.084882 + 36 H 10.733825 10.865985 3.859488 3.390103 2.139673 + 37 H 9.164893 9.071601 2.138423 3.387196 3.854930 + 38 S 5.955948 6.329864 2.798852 1.780998 2.720728 + 39 C 11.332389 11.283714 3.807728 4.318128 3.809861 + 40 H 12.047471 12.090478 4.573252 4.826427 4.033908 + 41 H 11.692932 11.413178 4.237362 4.814622 4.361140 + 42 H 11.497668 11.536236 4.086759 4.820216 4.516401 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394703 0.000000 + 33 C 2.390849 1.396482 0.000000 + 34 H 3.858291 3.406712 2.145433 0.000000 + 35 H 2.144376 3.402683 3.853536 4.294841 0.000000 + 36 H 1.085779 2.149510 3.379691 4.943986 2.454230 + 37 H 3.378823 2.149963 1.086015 2.455453 4.939395 + 38 S 4.027421 4.592567 4.078209 2.967772 2.835370 + 39 C 2.528027 1.504658 2.523216 4.668105 4.671416 + 40 H 2.654819 2.156008 3.411980 5.519018 4.707674 + 41 H 3.131571 2.152683 2.963674 5.025955 5.215196 + 42 H 3.344461 2.155416 2.734235 4.791457 5.434659 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283092 0.000000 + 38 S 4.859508 4.936822 0.000000 + 39 C 2.734773 2.723851 6.096991 0.000000 + 40 H 2.423260 3.753348 6.565516 1.092299 0.000000 + 41 H 3.303204 3.007351 6.558290 1.095314 1.767007 + 42 H 3.646226 2.577118 6.585347 1.093107 1.771732 + 41 42 + 41 H 0.000000 + 42 H 1.763793 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.917036 -1.059948 3.057290 + 2 6 0 -3.227119 -0.643965 2.846477 + 3 6 0 -3.724104 -0.545944 1.553116 + 4 6 0 -2.934547 -0.853282 0.444177 + 5 6 0 -1.615220 -1.229105 0.685756 + 6 6 0 -1.101978 -1.354180 1.970413 + 7 1 0 -1.523281 -1.154066 4.063390 + 8 1 0 -3.864736 -0.405971 3.691067 + 9 1 0 -4.746643 -0.233467 1.374153 + 10 1 0 -0.077499 -1.667733 2.127800 + 11 53 0 -0.265233 -1.635175 -0.937223 + 12 6 0 -3.554203 -0.824036 -0.958079 + 13 8 0 -2.946125 -1.507114 -1.819220 + 14 8 0 -4.596718 -0.163372 -1.102503 + 15 6 0 1.786121 -1.118945 -0.664322 + 16 6 0 2.266045 -0.186649 0.171124 + 17 6 0 3.747480 0.036607 0.110273 + 18 6 0 4.281382 1.324232 -0.012341 + 19 6 0 4.626310 -1.049983 0.145213 + 20 6 0 5.653120 1.515957 -0.120200 + 21 1 0 3.615974 2.180793 -0.032704 + 22 6 0 6.000491 -0.857479 0.042870 + 23 1 0 4.225400 -2.050991 0.260703 + 24 6 0 6.519185 0.425595 -0.092668 + 25 1 0 6.047492 2.521037 -0.226769 + 26 1 0 6.666322 -1.713397 0.076606 + 27 1 0 7.590443 0.577357 -0.169869 + 28 6 0 0.148983 1.939210 -0.829516 + 29 6 0 0.119946 1.657098 0.534949 + 30 6 0 -0.984841 2.048866 1.289125 + 31 6 0 -2.045187 2.710654 0.681941 + 32 6 0 -2.040632 2.982597 -0.685985 + 33 6 0 -0.926708 2.582831 -1.427283 + 34 1 0 0.999967 1.639013 -1.431123 + 35 1 0 -1.032037 1.819005 2.348325 + 36 1 0 -2.902239 2.998471 1.283221 + 37 1 0 -0.897506 2.777607 -2.495290 + 38 16 0 1.464593 0.869482 1.397236 + 39 6 0 -3.190073 3.695094 -1.345629 + 40 1 0 -4.087995 3.657258 -0.724806 + 41 1 0 -2.947120 4.749202 -1.517509 + 42 1 0 -3.424460 3.250997 -2.316568 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2624427 0.1131867 0.1011946 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.8306839829 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.7936938828 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.7882801452 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.98D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000064 -0.000007 -0.000005 Ang= -0.01 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37935408. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 276. + Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 907 257. + Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 137. + Iteration 1 A^-1*A deviation from orthogonality is 3.52D-14 for 2969 2543. + Error on total polarization charges = 0.06431 + SCF Done: E(RwB97XD) = -8316.25187808 A.U. after 10 cycles + NFock= 10 Conv=0.63D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000863 0.000002843 0.000006767 + 2 6 0.000001032 0.000003149 0.000006509 + 3 6 0.000000663 0.000001944 0.000005077 + 4 6 -0.000000111 -0.000003810 0.000002978 + 5 6 0.000000126 -0.000001702 0.000005699 + 6 6 0.000001877 0.000000163 0.000005095 + 7 1 0.000001352 0.000005051 0.000007616 + 8 1 0.000001096 0.000004722 0.000006575 + 9 1 0.000000827 0.000000198 0.000004196 + 10 1 -0.000000130 0.000000616 0.000006450 + 11 53 0.000001022 -0.000002503 0.000003628 + 12 6 -0.000000509 -0.000004575 0.000002831 + 13 8 0.000001207 -0.000006030 0.000004076 + 14 8 0.000001051 -0.000003842 0.000000902 + 15 6 -0.000000319 -0.000005044 0.000002162 + 16 6 -0.000000354 0.000002378 -0.000000372 + 17 6 0.000000222 -0.000000729 -0.000000124 + 18 6 -0.000000336 0.000000655 -0.000002641 + 19 6 -0.000000042 -0.000001056 0.000001809 + 20 6 -0.000000612 0.000001367 -0.000003738 + 21 1 -0.000000801 0.000001613 -0.000004409 + 22 6 -0.000000015 -0.000000479 0.000000637 + 23 1 0.000000584 -0.000001834 0.000003914 + 24 6 -0.000000224 -0.000000169 -0.000001648 + 25 1 -0.000000823 0.000001988 -0.000005795 + 26 1 0.000000322 -0.000001506 0.000002508 + 27 1 -0.000000382 0.000000519 -0.000002511 + 28 6 -0.000001360 0.000001603 -0.000004052 + 29 6 -0.000000078 0.000002060 -0.000001521 + 30 6 -0.000000075 0.000002746 -0.000001501 + 31 6 -0.000000657 0.000003439 -0.000001732 + 32 6 -0.000003916 -0.000001978 -0.000004783 + 33 6 0.000000494 -0.000001105 -0.000004840 + 34 1 -0.000000133 -0.000003717 -0.000004715 + 35 1 0.000001277 0.000004942 -0.000000073 + 36 1 -0.000000122 0.000003380 -0.000003083 + 37 1 -0.000001220 -0.000003843 -0.000006971 + 38 16 0.000000559 0.000001599 0.000002189 + 39 6 -0.000000390 -0.000000205 -0.000005232 + 40 1 0.000000277 0.000000169 -0.000006469 + 41 1 -0.000001011 0.000001118 -0.000008368 + 42 1 -0.000001230 -0.000004136 -0.000007039 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000008368 RMS 0.000003096 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000008220 RMS 0.000001500 + Search for a local minimum. + Step number 95 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + 72 73 74 75 76 + 77 78 79 80 81 + 82 83 84 85 86 + 87 88 89 90 91 + 92 93 94 95 + DE= 1.05D-07 DEPred=-2.30D-09 R=-4.57D+01 + Trust test=-4.57D+01 RLast= 2.50D-03 DXMaxT set to 5.00D-02 + ITU= -1 -1 0 1 -1 1 -1 -1 0 1 0 -1 1 1 1 -1 1 -1 1 -1 + ITU= -1 1 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 -1 + ITU= 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 0 + ITU= -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 -1 + ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00018 0.00411 0.00476 0.00680 0.01224 + Eigenvalues --- 0.01529 0.01598 0.01693 0.01729 0.01739 + Eigenvalues --- 0.01771 0.01833 0.01872 0.01907 0.02126 + Eigenvalues --- 0.02197 0.02287 0.02315 0.02396 0.02435 + Eigenvalues --- 0.02479 0.02547 0.02574 0.02592 0.02693 + Eigenvalues --- 0.02727 0.02758 0.02812 0.02904 0.02916 + Eigenvalues --- 0.02963 0.03049 0.03207 0.04919 0.05706 + Eigenvalues --- 0.05771 0.07119 0.10558 0.10699 0.10852 + Eigenvalues --- 0.11138 0.11190 0.11343 0.11550 0.11650 + Eigenvalues --- 0.11738 0.12023 0.12158 0.12231 0.12263 + Eigenvalues --- 0.12405 0.12477 0.12584 0.12940 0.14167 + Eigenvalues --- 0.14455 0.15095 0.15858 0.17037 0.18608 + Eigenvalues --- 0.18740 0.18835 0.19140 0.19240 0.19347 + Eigenvalues --- 0.19386 0.19497 0.19530 0.20038 0.20828 + Eigenvalues --- 0.21261 0.21655 0.22260 0.24399 0.26160 + Eigenvalues --- 0.26984 0.28420 0.29369 0.31219 0.31762 + Eigenvalues --- 0.32924 0.33597 0.34202 0.34316 0.34819 + Eigenvalues --- 0.35813 0.36020 0.36066 0.36107 0.36114 + Eigenvalues --- 0.36133 0.36253 0.36272 0.36304 0.36456 + Eigenvalues --- 0.36460 0.36625 0.37031 0.38892 0.40924 + Eigenvalues --- 0.42267 0.42362 0.42518 0.42615 0.43103 + Eigenvalues --- 0.46559 0.47465 0.47785 0.47875 0.48036 + Eigenvalues --- 0.48181 0.50745 0.51708 0.51830 0.52402 + Eigenvalues --- 0.55371 0.56312 0.78273 0.83155 2.43719 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 + RFO step: Lambda=-7.77270175D-10. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + DIIS inversion failure, remove point 3. + RFO-DIIS uses 2 points instead of 10 + EnCoef did 54 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.00023 0.12089 0.00021 0.00000 0.00000 + En-DIIS coefs: 0.06710 0.32508 0.00320 0.48328 0.00000 + Iteration 1 RMS(Cart)= 0.02380691 RMS(Int)= 0.00069728 + Iteration 2 RMS(Cart)= 0.00072467 RMS(Int)= 0.00000130 + Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000115 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62788 0.00000 0.00004 0.00000 0.00004 2.62791 + R2 2.62678 0.00000 -0.00001 0.00000 -0.00001 2.62678 + R3 2.04941 -0.00000 0.00001 0.00000 0.00001 2.04941 + R4 2.62487 0.00000 -0.00001 0.00000 -0.00001 2.62486 + R5 2.04975 -0.00000 0.00002 0.00000 0.00002 2.04977 + R6 2.63724 -0.00000 0.00008 0.00000 0.00008 2.63732 + R7 2.04864 -0.00000 0.00003 0.00000 0.00003 2.04867 + R8 2.63224 -0.00000 -0.00001 0.00000 -0.00001 2.63223 + R9 2.89760 -0.00000 0.00005 0.00000 0.00005 2.89766 + R10 2.62489 -0.00000 0.00001 0.00000 0.00001 2.62490 + R11 4.06244 0.00000 -0.00056 0.00000 -0.00056 4.06187 + R12 2.04636 -0.00000 -0.00005 0.00000 -0.00005 2.04630 + R13 4.03049 -0.00000 -0.00074 0.00000 -0.00074 4.02975 + R14 2.37378 -0.00000 -0.00004 0.00000 -0.00004 2.37375 + R15 2.34826 -0.00000 0.00008 0.00000 0.00008 2.34834 + R16 2.53355 -0.00000 -0.00023 0.00000 -0.00023 2.53332 + R17 2.83345 -0.00000 0.00010 0.00000 0.00010 2.83355 + R18 3.41256 -0.00000 -0.00038 0.00000 -0.00038 3.41217 + R19 2.64431 -0.00000 -0.00006 0.00000 -0.00006 2.64426 + R20 2.64173 -0.00000 -0.00017 0.00000 -0.00017 2.64156 + R21 2.62533 -0.00000 -0.00006 0.00000 -0.00006 2.62527 + R22 2.05005 0.00000 0.00005 0.00000 0.00005 2.05010 + R23 2.62930 -0.00000 0.00008 0.00000 0.00008 2.62939 + R24 2.04936 -0.00000 0.00002 0.00000 0.00002 2.04938 + R25 2.63189 0.00000 0.00008 0.00000 0.00008 2.63197 + R26 2.05022 -0.00000 -0.00001 0.00000 -0.00001 2.05021 + R27 2.62780 -0.00000 -0.00005 0.00000 -0.00005 2.62775 + R28 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 + R29 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 + R30 2.63357 0.00000 -0.00075 0.00000 -0.00075 2.63283 + R31 2.62440 -0.00000 0.00077 0.00000 0.00077 2.62517 + R32 2.04948 0.00000 0.00001 0.00000 0.00001 2.04949 + R33 2.63399 -0.00000 0.00075 0.00000 0.00075 2.63475 + R34 3.36560 0.00000 -0.00016 0.00000 -0.00016 3.36544 + R35 2.62595 0.00000 -0.00078 0.00000 -0.00078 2.62517 + R36 2.05013 -0.00000 -0.00003 0.00000 -0.00003 2.05010 + R37 2.63561 0.00000 0.00070 0.00000 0.00070 2.63631 + R38 2.05182 -0.00000 0.00004 0.00000 0.00004 2.05186 + R39 2.63897 0.00000 -0.00080 0.00000 -0.00080 2.63816 + R40 2.84339 -0.00000 0.00001 0.00000 0.00001 2.84340 + R41 2.05227 0.00000 -0.00008 0.00000 -0.00008 2.05219 + R42 2.06415 -0.00000 0.00013 0.00000 0.00013 2.06427 + R43 2.06984 0.00000 0.00045 0.00000 0.00045 2.07029 + R44 2.06567 0.00000 -0.00058 0.00000 -0.00058 2.06509 + A1 2.09115 0.00000 0.00000 0.00000 0.00001 2.09115 + A2 2.10441 0.00000 -0.00004 0.00000 -0.00004 2.10437 + A3 2.08762 -0.00000 0.00004 0.00000 0.00004 2.08766 + A4 2.09364 0.00000 -0.00001 0.00000 -0.00001 2.09362 + A5 2.09600 0.00000 -0.00003 0.00000 -0.00003 2.09597 + A6 2.09349 -0.00000 0.00004 0.00000 0.00004 2.09353 + A7 2.11990 -0.00000 -0.00001 0.00000 -0.00001 2.11989 + A8 2.10776 0.00000 -0.00004 0.00000 -0.00004 2.10773 + A9 2.05549 0.00000 0.00005 0.00000 0.00005 2.05555 + A10 2.04595 0.00000 0.00003 0.00000 0.00003 2.04598 + A11 2.08730 0.00000 -0.00001 0.00000 -0.00001 2.08730 + A12 2.14900 -0.00000 -0.00012 0.00000 -0.00012 2.14888 + A13 2.13492 0.00000 -0.00003 0.00000 -0.00003 2.13488 + A14 2.11160 -0.00000 -0.00007 0.00000 -0.00007 2.11153 + A15 2.03666 0.00000 0.00010 0.00000 0.00010 2.03675 + A16 2.07995 -0.00000 0.00002 0.00000 0.00002 2.07997 + A17 2.09715 0.00000 0.00006 0.00000 0.00006 2.09720 + A18 2.10605 0.00000 -0.00008 0.00000 -0.00008 2.10597 + A19 2.05067 0.00000 0.00096 0.00000 0.00096 2.05162 + A20 2.00527 -0.00000 -0.00012 0.00000 -0.00012 2.00515 + A21 2.04369 0.00000 -0.00003 0.00000 -0.00003 2.04366 + A22 2.23388 0.00000 0.00014 0.00000 0.00014 2.23402 + A23 2.20474 -0.00000 0.00182 0.00000 0.00182 2.20657 + A24 2.01742 0.00000 -0.00058 0.00000 -0.00058 2.01684 + A25 2.30623 -0.00000 0.00120 0.00000 0.00120 2.30743 + A26 1.95948 0.00000 -0.00062 0.00000 -0.00062 1.95885 + A27 2.11478 -0.00000 -0.00033 0.00000 -0.00033 2.11444 + A28 2.09946 0.00000 0.00007 0.00000 0.00007 2.09953 + A29 2.06868 0.00000 0.00026 0.00000 0.00026 2.06894 + A30 2.10659 -0.00000 -0.00012 0.00000 -0.00012 2.10647 + A31 2.08768 -0.00000 -0.00009 0.00000 -0.00009 2.08758 + A32 2.08887 0.00000 0.00022 0.00000 0.00022 2.08909 + A33 2.10774 -0.00000 -0.00013 0.00000 -0.00013 2.10761 + A34 2.08026 0.00000 -0.00005 0.00000 -0.00005 2.08021 + A35 2.09515 0.00000 0.00019 0.00000 0.00019 2.09534 + A36 2.09951 -0.00000 -0.00005 0.00000 -0.00005 2.09946 + A37 2.08793 0.00000 0.00009 0.00000 0.00009 2.08801 + A38 2.09575 0.00000 -0.00004 0.00000 -0.00004 2.09571 + A39 2.09813 -0.00000 -0.00005 0.00000 -0.00005 2.09808 + A40 2.08828 0.00000 0.00008 0.00000 0.00008 2.08835 + A41 2.09675 -0.00000 -0.00002 0.00000 -0.00002 2.09673 + A42 2.08558 0.00000 0.00010 0.00000 0.00010 2.08568 + A43 2.09809 -0.00000 -0.00006 0.00000 -0.00006 2.09803 + A44 2.09950 -0.00000 -0.00004 0.00000 -0.00004 2.09946 + A45 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 + A46 2.09835 -0.00000 -0.00001 0.00000 -0.00001 2.09834 + A47 2.09125 0.00000 -0.00001 0.00000 -0.00001 2.09124 + A48 2.08216 0.00000 -0.00005 0.00000 -0.00005 2.08211 + A49 2.15055 0.00000 0.00101 0.00000 0.00101 2.15157 + A50 2.04964 -0.00000 -0.00091 0.00000 -0.00091 2.04873 + A51 2.09700 0.00000 -0.00000 0.00000 -0.00000 2.09699 + A52 2.09809 -0.00000 -0.00005 0.00000 -0.00005 2.09804 + A53 2.08785 0.00000 0.00004 0.00000 0.00004 2.08789 + A54 2.11639 -0.00000 0.00007 0.00000 0.00007 2.11646 + A55 2.07898 0.00000 0.00002 0.00000 0.00002 2.07900 + A56 2.08752 0.00000 -0.00010 0.00000 -0.00010 2.08743 + A57 2.05718 0.00000 -0.00007 0.00000 -0.00007 2.05711 + A58 2.11744 0.00000 -0.00130 0.00000 -0.00129 2.11614 + A59 2.10853 -0.00000 0.00131 0.00000 0.00131 2.10984 + A60 2.12002 0.00000 0.00005 0.00000 0.00005 2.12007 + A61 2.07783 -0.00000 -0.00017 0.00000 -0.00017 2.07766 + A62 2.08534 -0.00000 0.00012 0.00000 0.00012 2.08546 + A63 1.83898 -0.00001 0.00114 0.00000 0.00114 1.84013 + A64 1.94165 -0.00000 0.00012 0.00000 0.00012 1.94177 + A65 1.93378 0.00000 -0.00101 0.00000 -0.00101 1.93277 + A66 1.93995 -0.00000 0.00106 0.00000 0.00106 1.94101 + A67 1.88059 0.00000 -0.00205 0.00000 -0.00205 1.87855 + A68 1.89073 -0.00000 0.00127 0.00000 0.00127 1.89200 + A69 1.87461 0.00000 0.00057 0.00000 0.00057 1.87518 + D1 0.01936 0.00000 0.00037 0.00000 0.00037 0.01973 + D2 -3.13350 0.00000 -0.00001 0.00000 -0.00001 -3.13351 + D3 -3.12578 0.00000 0.00032 0.00000 0.00032 -3.12546 + D4 0.00454 0.00000 -0.00006 0.00000 -0.00006 0.00448 + D5 -0.00229 -0.00000 -0.00002 0.00000 -0.00002 -0.00232 + D6 3.12944 0.00000 0.00028 0.00000 0.00028 3.12972 + D7 -3.14037 -0.00000 0.00002 0.00000 0.00002 -3.14035 + D8 -0.00864 0.00000 0.00033 0.00000 0.00033 -0.00831 + D9 -0.00340 0.00000 -0.00059 0.00000 -0.00059 -0.00399 + D10 3.12987 0.00000 -0.00040 0.00000 -0.00040 3.12948 + D11 -3.13374 0.00000 -0.00021 0.00000 -0.00021 -3.13395 + D12 -0.00047 0.00000 -0.00002 0.00000 -0.00002 -0.00049 + D13 -0.02868 -0.00000 0.00044 0.00000 0.00044 -0.02824 + D14 3.06803 0.00000 -0.00188 0.00000 -0.00188 3.06616 + D15 3.12099 -0.00000 0.00026 0.00000 0.00026 3.12125 + D16 -0.06548 0.00000 -0.00206 0.00000 -0.00206 -0.06754 + D17 0.04661 0.00000 -0.00009 0.00000 -0.00009 0.04652 + D18 -3.08890 0.00000 0.00094 0.00000 0.00094 -3.08796 + D19 -3.04838 -0.00000 0.00231 0.00000 0.00231 -3.04607 + D20 0.09930 -0.00000 0.00335 0.00000 0.00335 0.10264 + D21 -2.75481 -0.00000 0.00358 0.00000 0.00358 -2.75123 + D22 0.36071 0.00000 0.00325 0.00000 0.00325 0.36396 + D23 0.33913 -0.00000 0.00112 0.00000 0.00112 0.34025 + D24 -2.82854 0.00000 0.00079 0.00000 0.00079 -2.82775 + D25 -0.03177 0.00000 -0.00011 0.00000 -0.00011 -0.03188 + D26 3.11974 -0.00000 -0.00042 0.00000 -0.00042 3.11932 + D27 3.10399 0.00000 -0.00110 0.00000 -0.00110 3.10289 + D28 -0.02769 -0.00000 -0.00141 0.00000 -0.00141 -0.02910 + D29 2.54755 -0.00001 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D47 3.11961 0.00000 0.00071 0.00000 0.00071 3.12031 + D48 -0.01250 -0.00000 -0.00019 0.00000 -0.00019 -0.01269 + D49 3.12849 0.00000 -0.00014 0.00000 -0.00014 3.12836 + D50 3.13919 0.00000 -0.00003 0.00000 -0.00003 3.13916 + D51 -0.00300 0.00000 0.00002 0.00000 0.00002 -0.00298 + D52 0.00293 0.00000 -0.00036 0.00000 -0.00036 0.00257 + D53 3.13679 -0.00000 -0.00000 0.00000 -0.00000 3.13679 + D54 -3.13101 0.00000 -0.00081 0.00000 -0.00081 -3.13182 + D55 0.00285 -0.00000 -0.00045 0.00000 -0.00045 0.00239 + D56 0.00067 0.00000 0.00010 0.00000 0.00010 0.00077 + D57 -3.13396 0.00000 -0.00003 0.00000 -0.00003 -3.13399 + D58 -3.14032 0.00000 0.00004 0.00000 0.00004 -3.14028 + D59 0.00823 -0.00000 -0.00009 0.00000 -0.00009 0.00815 + D60 0.00408 -0.00000 0.00018 0.00000 0.00018 0.00426 + D61 3.13871 -0.00000 0.00031 0.00000 0.00031 3.13901 + D62 -3.12974 -0.00000 -0.00018 0.00000 -0.00018 -3.12992 + D63 0.00488 0.00000 -0.00005 0.00000 -0.00005 0.00483 + D64 -0.02004 -0.00000 -0.00035 0.00000 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Energy=-5.645772D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.464889 -2.857193 2.222753 + 2 6 0 -2.813484 -2.526208 2.297577 + 3 6 0 -3.430897 -1.886511 1.230360 + 4 6 0 -2.726023 -1.557903 0.071529 + 5 6 0 -1.368127 -1.866906 0.042399 + 6 6 0 -0.733658 -2.525021 1.088228 + 7 1 0 -0.976406 -3.370049 3.044038 + 8 1 0 -3.386536 -2.776578 3.183849 + 9 1 0 -4.484073 -1.632498 1.270181 + 10 1 0 0.319377 -2.770246 1.028551 + 11 53 0 -0.146234 -1.326318 -1.641312 + 12 6 0 -3.471002 -0.942508 -1.119071 + 13 8 0 -2.900008 -1.081917 -2.229207 + 14 8 0 -4.563608 -0.399348 -0.883564 + 15 6 0 1.880437 -0.786247 -1.256238 + 16 6 0 2.372893 -0.313878 -0.102331 + 17 6 0 3.823465 0.065177 -0.125054 + 18 6 0 4.253887 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(angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390632 0.000000 + 3 C 2.406710 1.389015 0.000000 + 4 C 2.811828 2.429106 1.395607 0.000000 + 5 C 2.396659 2.758544 2.380473 1.392915 0.000000 + 6 C 1.390030 2.405868 2.775426 2.436905 1.389037 + 7 H 1.084503 2.155024 3.393352 3.896260 3.379752 + 8 H 2.150100 1.084689 2.147162 3.407049 3.843200 + 9 H 3.394516 2.155256 1.084107 2.129101 3.357307 + 10 H 2.148786 3.388923 3.858272 3.414692 2.153181 + 11 I 4.360439 4.905997 4.398787 3.105280 2.149452 + 12 C 4.342614 3.822816 2.532307 1.533374 2.574026 + 13 O 5.003111 4.752393 3.591353 2.355891 2.850099 + 14 O 5.029142 4.207865 2.821944 2.373009 3.636239 + 15 C 5.251990 6.139215 5.966910 4.855707 3.661618 + 16 C 5.157813 6.128007 6.158995 5.251358 4.053156 + 17 C 6.482216 7.525524 7.633610 6.750468 5.541986 + 18 C 7.319787 8.274055 8.369503 7.551041 6.464573 + 19 C 7.166606 8.318591 8.485950 7.571332 6.270141 + 20 C 8.609272 9.611640 9.747085 8.926310 7.812429 + 21 H 7.120236 7.944217 7.988663 7.233560 6.285645 + 22 C 8.479853 9.650826 9.848947 8.945869 7.654526 + 23 H 6.825847 8.016748 8.196556 7.264501 5.916599 + 24 C 9.132302 10.239847 10.422100 9.555736 8.339409 + 25 H 9.334372 10.273255 10.395796 9.617759 8.580761 + 26 H 9.115729 10.334451 10.563100 9.648788 8.321240 + 27 H 10.178926 11.300869 11.502180 10.640277 9.422226 + 28 C 5.301135 5.593147 5.157301 4.329451 3.910569 + 29 C 4.214677 4.660224 4.539121 3.953027 3.367606 + 30 C 3.681784 3.825367 3.786230 3.609895 3.400491 + 31 C 4.433894 4.140221 3.756697 3.684773 3.963397 + 32 C 5.479037 5.164432 4.476468 4.080580 4.435675 + 33 C 5.829677 5.792026 5.113034 4.369604 4.389180 + 34 H 5.970420 6.405559 5.971825 4.993595 4.396218 + 35 H 3.094225 3.346176 3.694685 3.822697 3.543172 + 36 H 4.515601 3.957552 3.648461 3.956051 4.466165 + 37 H 6.790356 6.716016 5.908907 5.058330 5.135619 + 38 S 4.231607 5.139812 5.384958 4.825299 3.798326 + 39 C 6.570466 5.994011 5.132241 4.877173 5.541519 + 40 H 6.369014 5.591807 4.724185 4.737825 5.604578 + 41 H 7.402865 6.868922 6.112438 5.910608 6.492272 + 42 H 7.068496 6.489549 5.459713 5.009086 5.719728 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144340 0.000000 + 8 H 3.390083 2.486058 0.000000 + 9 H 3.859444 4.297602 2.485081 0.000000 + 10 H 1.082857 2.470021 4.287089 4.942265 0.000000 + 11 I 3.038477 5.178661 5.990408 5.233296 3.070813 + 12 C 3.856108 5.426550 4.678255 2.685316 4.724392 + 13 O 4.216751 6.061593 5.692957 3.880479 4.881381 + 14 O 4.803641 6.092549 4.855983 2.483064 5.755075 + 15 C 3.918335 5.773210 7.170550 6.899704 3.404912 + 16 C 3.994652 5.518842 7.073534 7.116216 3.395522 + 17 C 5.380386 6.699454 8.426655 8.593251 4.652855 + 18 C 6.334583 7.518041 9.116584 9.265920 5.708571 + 19 C 6.023981 7.297866 9.228048 9.490725 5.147146 + 20 C 7.635531 8.731841 10.434664 10.651623 6.936177 + 21 H 6.228492 7.373243 8.748577 8.816008 5.758881 + 22 C 7.380995 8.542643 10.532609 10.849598 6.482723 + 23 H 5.642417 6.955575 8.944018 9.224815 4.711002 + 24 C 8.098279 9.196906 11.087552 11.381395 7.274701 + 25 H 8.427730 9.452851 11.056440 11.254311 7.790868 + 26 H 8.009221 9.133087 11.216110 11.584541 7.055495 + 27 H 9.163100 10.205075 12.133352 12.461191 8.320444 + 28 C 4.478402 6.000384 6.456613 5.767710 4.651792 + 29 C 3.541406 4.783073 5.471087 5.282786 3.680648 + 30 C 3.466725 4.250246 4.468626 4.407543 3.908358 + 31 C 4.353672 5.131448 4.669950 4.049230 4.999909 + 32 C 5.149423 6.285358 5.788597 4.652041 5.760540 + 33 C 5.177585 6.636366 6.576954 5.475980 5.585382 + 34 H 4.971805 6.637541 7.327171 6.635264 4.957455 + 35 H 3.203778 3.454690 3.847748 4.380814 3.621664 + 36 H 4.750653 5.153466 4.251619 3.727478 5.508559 + 37 H 6.057541 7.637971 7.519899 6.187922 6.442470 + 38 S 3.444083 4.483232 5.941240 6.313766 3.055328 + 39 C 6.369528 7.416094 6.483803 4.990214 7.089221 + 40 H 6.377262 7.204469 5.939015 4.392232 7.209189 + 41 H 7.231488 8.175950 7.294094 5.971096 7.889856 + 42 H 6.727780 7.993366 7.061415 5.278148 7.444267 + 11 12 13 14 15 + 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4.259842 5.587448 + 32 C 4.957754 4.104896 4.730621 4.071345 5.611866 + 33 C 4.291452 4.309509 4.573099 4.572953 4.650528 + 34 H 3.526156 5.175422 5.044662 5.863666 2.957830 + 35 H 4.850121 4.964646 5.702616 5.381385 5.073662 + 36 H 5.792770 4.511889 5.507523 4.345673 6.543934 + 37 H 4.708225 4.698840 4.777719 4.887631 5.068048 + 38 S 3.840154 5.805845 5.964422 6.646300 2.882679 + 39 C 6.100655 4.550570 5.245414 4.109762 6.961644 + 40 H 6.497029 4.460170 5.354526 3.806425 7.549745 + 41 H 6.976015 5.639978 6.298929 5.194937 7.614371 + 42 H 6.013846 4.355936 4.874337 3.869253 7.009678 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499452 0.000000 + 18 C 2.525257 1.399280 0.000000 + 19 C 2.513360 1.397852 2.404392 0.000000 + 20 C 3.801889 2.423299 1.389231 2.776555 0.000000 + 21 H 2.732410 2.152907 1.084867 3.389760 2.144798 + 22 C 3.796390 2.424739 2.778247 1.391413 2.404342 + 23 H 2.706045 2.146776 3.386743 1.084484 3.860997 + 24 C 4.304886 2.805978 2.412804 2.411803 1.392778 + 25 H 4.667694 3.402275 2.144189 3.861460 1.084926 + 26 H 4.658678 3.403339 3.863109 2.146357 3.390346 + 27 H 5.389545 3.890682 3.395910 3.396094 2.153292 + 28 C 3.162287 4.181779 4.263651 5.475175 5.573819 + 29 C 2.853647 3.997075 4.212806 5.271819 5.575822 + 30 C 4.103401 5.276390 5.472899 6.510787 6.805838 + 31 C 5.221690 6.407064 6.514684 7.678145 7.832069 + 32 C 5.417044 6.546688 6.574229 7.839601 7.857318 + 33 C 4.519415 5.545317 5.548423 6.825189 6.801441 + 34 H 2.736704 3.540385 3.599308 4.787864 4.848764 + 35 H 4.434979 5.569370 5.832867 6.712976 7.128310 + 36 H 6.174732 7.374254 7.488798 8.623622 8.794240 + 37 H 5.089431 5.995867 5.933150 7.227864 7.093326 + 38 S 1.805645 2.749124 3.184614 3.901530 4.502759 + 39 C 6.868498 7.981362 7.954718 9.270211 9.194378 + 40 H 7.470265 8.669640 8.725761 9.936228 10.003868 + 41 H 7.392476 8.369942 8.162369 9.708281 9.320412 + 42 H 7.101210 8.219342 8.250168 9.453429 9.474630 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863096 0.000000 + 23 H 4.285399 2.150251 0.000000 + 24 C 3.393171 1.390546 3.394153 0.000000 + 25 H 2.463128 3.389626 4.945903 2.152070 0.000000 + 26 H 4.947958 1.084925 2.471326 2.150680 4.290148 + 27 H 4.288026 2.152149 4.291617 1.084705 2.482254 + 28 C 3.571921 6.550059 5.809653 6.596603 5.966739 + 29 C 3.583459 6.415274 5.538461 6.548264 6.041209 + 30 C 4.789469 7.666472 6.708799 7.799381 7.208354 + 31 C 5.731504 8.825138 7.885759 8.898048 8.146087 + 32 C 5.753262 8.945435 8.095946 8.958258 8.119182 + 33 C 4.774613 7.880743 7.135907 7.875212 7.086648 + 34 H 3.025553 5.789596 5.187403 5.819577 5.278040 + 35 H 5.233830 7.865134 6.851853 8.051855 7.561193 + 36 H 6.699698 9.780037 8.795194 9.861336 9.087087 + 37 H 5.183289 8.210687 7.565017 8.155990 7.324127 + 38 S 2.902154 5.035982 4.171580 5.287132 5.137527 + 39 C 7.096733 10.356283 9.523116 10.327204 9.383049 + 40 H 7.887752 11.077989 10.119036 11.113407 10.229768 + 41 H 7.221862 10.702872 10.066719 10.533610 9.382727 + 42 H 7.450543 10.542331 9.666437 10.556332 9.693854 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482309 0.000000 + 28 C 7.531802 7.602164 0.000000 + 29 C 7.377747 7.582449 1.393232 0.000000 + 30 C 8.610296 8.820094 2.405425 1.394248 0.000000 + 31 C 9.789715 9.905713 2.773742 2.412324 1.389179 + 32 C 9.926818 9.945703 2.429762 2.813544 2.426451 + 33 C 8.860831 8.849958 1.389179 2.408919 2.768956 + 34 H 6.763220 6.806817 1.084544 2.153759 3.392269 + 35 H 8.764172 9.061624 3.392219 2.154758 1.084867 + 36 H 10.732838 10.863902 3.859439 3.390179 2.139333 + 37 H 9.176022 9.085964 2.138652 3.387032 3.854837 + 38 S 5.952041 6.328724 2.799191 1.780912 2.720238 + 39 C 11.339486 11.290056 3.808417 4.318174 3.809180 + 40 H 12.043531 12.099869 4.566241 4.826863 4.042679 + 41 H 11.723433 11.444507 4.261656 4.811906 4.332641 + 42 H 11.495219 11.515772 4.072933 4.822730 4.532887 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.395075 0.000000 + 33 C 2.390754 1.396057 0.000000 + 34 H 3.858230 3.406652 2.145797 0.000000 + 35 H 2.144018 3.402751 3.853475 4.294799 0.000000 + 36 H 1.085798 2.149800 3.379523 4.943939 2.453881 + 37 H 3.378814 2.149622 1.085975 2.455674 4.939282 + 38 S 4.026737 4.592524 4.078718 2.968594 2.834365 + 39 C 2.527436 1.504663 2.523795 4.669004 4.670551 + 40 H 2.668456 2.156150 3.401693 5.508230 4.720595 + 41 H 3.094360 2.152144 2.999767 5.063635 5.173919 + 42 H 3.365119 2.155940 2.711541 4.769265 5.458648 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283020 0.000000 + 38 S 4.858685 4.937378 0.000000 + 39 C 2.733588 2.725135 6.096864 0.000000 + 40 H 2.448750 3.736407 6.566519 1.092367 0.000000 + 41 H 3.241548 3.073247 6.553962 1.095550 1.765933 + 42 H 3.678781 2.532193 6.588263 1.092800 1.772350 + 41 42 + 41 H 0.000000 + 42 H 1.764105 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.924325 -0.997579 3.065909 + 2 6 0 -3.233648 -0.585591 2.842761 + 3 6 0 -3.726970 -0.514511 1.546249 + 4 6 0 -2.934200 -0.844683 0.446147 + 5 6 0 -1.615684 -1.215725 0.699239 + 6 6 0 -1.106236 -1.314423 1.987705 + 7 1 0 -1.533546 -1.071014 4.074892 + 8 1 0 -3.873600 -0.330041 3.680441 + 9 1 0 -4.748996 -0.205801 1.357969 + 10 1 0 -0.082439 -1.625254 2.154447 + 11 53 0 -0.260882 -1.653486 -0.911047 + 12 6 0 -3.550503 -0.847055 -0.957918 + 13 8 0 -2.941454 -1.551001 -1.801358 + 14 8 0 -4.591789 -0.188489 -1.120053 + 15 6 0 1.788565 -1.127111 -0.646378 + 16 6 0 2.268044 -0.181726 0.174289 + 17 6 0 3.749251 0.041856 0.107997 + 18 6 0 4.281170 1.327233 -0.043170 + 19 6 0 4.629373 -1.042565 0.166379 + 20 6 0 5.652558 1.518383 -0.155945 + 21 1 0 3.614377 2.182106 -0.082128 + 22 6 0 6.003304 -0.850468 0.059422 + 23 1 0 4.229640 -2.041337 0.303397 + 24 6 0 6.520103 0.430005 -0.104672 + 25 1 0 6.045588 2.521357 -0.284923 + 26 1 0 6.670379 -1.704488 0.111611 + 27 1 0 7.591112 0.581482 -0.185791 + 28 6 0 0.136909 1.916308 -0.853607 + 29 6 0 0.119381 1.664720 0.516609 + 30 6 0 -0.978543 2.075135 1.271625 + 31 6 0 -2.043061 2.724358 0.659148 + 32 6 0 -2.050002 2.966024 -0.714818 + 33 6 0 -0.943509 2.548080 -1.456417 + 34 1 0 0.982014 1.601081 -1.455824 + 35 1 0 -1.016752 1.869102 2.336062 + 36 1 0 -2.894764 3.026310 1.261133 + 37 1 0 -0.923564 2.718136 -2.528809 + 38 16 0 1.468466 0.892404 1.385600 + 39 6 0 -3.202479 3.670742 -1.377526 + 40 1 0 -4.117430 3.573699 -0.788703 + 41 1 0 -2.991236 4.739967 -1.488723 + 42 1 0 -3.390506 3.268465 -2.376040 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2627181 0.1132063 0.1011037 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.8926865908 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.8556609707 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.8502471699 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.20D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 9.04D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999972 0.007499 0.000052 -0.000506 Ang= 0.86 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37871427. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 870. + Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3507 596. + Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 105. + Iteration 1 A^-1*A deviation from orthogonality is 1.39D-14 for 2859 2535. + Error on total polarization charges = 0.06428 + SCF Done: E(RwB97XD) = -8316.25188573 A.U. after 15 cycles + NFock= 15 Conv=0.26D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000016818 -0.000013173 0.000010412 + 2 6 0.000000301 -0.000010206 0.000006873 + 3 6 -0.000005701 0.000042371 0.000010331 + 4 6 -0.000024739 -0.000081215 0.000015223 + 5 6 0.000016371 0.000003513 -0.000011000 + 6 6 0.000011451 -0.000001543 0.000064301 + 7 1 0.000002436 0.000003034 0.000001363 + 8 1 0.000002775 0.000002342 0.000000288 + 9 1 0.000010576 0.000005051 0.000000644 + 10 1 0.000005477 -0.000008544 -0.000013303 + 11 53 -0.000009258 -0.000001911 -0.000064924 + 12 6 -0.000013915 0.000048228 0.000070275 + 13 8 -0.000006902 0.000002342 0.000017041 + 14 8 0.000001813 -0.000074763 -0.000088725 + 15 6 -0.000002513 -0.000030761 -0.000019421 + 16 6 0.000003965 0.000033284 -0.000038535 + 17 6 -0.000004994 0.000004976 0.000003162 + 18 6 0.000006836 -0.000004164 0.000002931 + 19 6 -0.000002596 0.000000273 -0.000007869 + 20 6 0.000000672 0.000001943 0.000000303 + 21 1 -0.000002967 -0.000002788 0.000001710 + 22 6 -0.000002384 0.000002918 -0.000004138 + 23 1 0.000003854 -0.000001762 0.000006079 + 24 6 0.000002608 -0.000003329 0.000001651 + 25 1 -0.000000132 0.000001852 -0.000002049 + 26 1 0.000000907 -0.000000450 0.000000333 + 27 1 0.000000217 0.000000470 -0.000001124 + 28 6 0.000051369 -0.000057552 0.000024804 + 29 6 0.000028597 0.000033244 -0.000034581 + 30 6 -0.000099106 -0.000018816 -0.000035574 + 31 6 -0.000008617 -0.000035833 0.000029871 + 32 6 0.000076005 0.000162040 -0.000086558 + 33 6 -0.000035462 0.000008079 0.000012942 + 34 1 -0.000000616 0.000004031 0.000001452 + 35 1 0.000022952 0.000012292 -0.000011264 + 36 1 0.000001492 0.000022683 0.000019738 + 37 1 0.000008817 0.000012576 0.000014601 + 38 16 0.000002136 0.000015861 0.000063396 + 39 6 0.000034536 0.000080701 0.000107752 + 40 1 -0.000031867 -0.000043955 -0.000023238 + 41 1 0.000003093 -0.000052867 -0.000016052 + 42 1 -0.000030671 -0.000060470 -0.000029120 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000162040 RMS 0.000034182 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000409498 RMS 0.000062046 + Search for a local minimum. + Step number 96 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 17 63 67 66 64 + 69 70 71 72 73 + 74 75 76 77 78 + 79 80 81 82 83 + 84 85 86 87 88 + 89 90 91 92 93 + 94 95 96 + DE= -7.64D-06 DEPred=-5.65D-06 R= 1.35D+00 + TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 8.4090D-02 6.6275D-01 + Trust test= 1.35D+00 RLast= 2.21D-01 DXMaxT set to 8.41D-02 + ITU= 1 -1 -1 0 1 -1 1 -1 -1 0 1 0 -1 1 1 1 -1 1 -1 1 + ITU= -1 -1 1 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 1 + ITU= -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 1 + ITU= 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 1 + ITU= -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00007 0.00434 0.00485 0.00621 0.01198 + Eigenvalues --- 0.01464 0.01572 0.01618 0.01723 0.01757 + Eigenvalues --- 0.01776 0.01824 0.01861 0.01942 0.02136 + Eigenvalues --- 0.02211 0.02245 0.02313 0.02390 0.02411 + Eigenvalues --- 0.02488 0.02549 0.02553 0.02691 0.02697 + Eigenvalues --- 0.02727 0.02757 0.02817 0.02904 0.02913 + Eigenvalues --- 0.02973 0.03108 0.03275 0.04846 0.05712 + Eigenvalues --- 0.05817 0.06945 0.10474 0.10587 0.10692 + Eigenvalues --- 0.11096 0.11151 0.11237 0.11397 0.11593 + Eigenvalues --- 0.11746 0.11922 0.12149 0.12174 0.12232 + Eigenvalues --- 0.12336 0.12470 0.12535 0.12601 0.14218 + Eigenvalues --- 0.14487 0.15174 0.15987 0.17075 0.18371 + Eigenvalues --- 0.18755 0.18863 0.19161 0.19233 0.19353 + Eigenvalues --- 0.19468 0.19500 0.19621 0.19882 0.20884 + Eigenvalues --- 0.21165 0.21891 0.22341 0.24391 0.25909 + Eigenvalues --- 0.27164 0.28288 0.29212 0.30704 0.31720 + Eigenvalues --- 0.32738 0.33482 0.34160 0.34334 0.34835 + Eigenvalues --- 0.35782 0.36032 0.36070 0.36087 0.36111 + Eigenvalues --- 0.36131 0.36211 0.36256 0.36281 0.36337 + Eigenvalues --- 0.36457 0.36542 0.37016 0.38626 0.40094 + Eigenvalues --- 0.42211 0.42319 0.42387 0.42572 0.43196 + Eigenvalues --- 0.46425 0.47401 0.47610 0.47874 0.47876 + Eigenvalues --- 0.48053 0.50039 0.51657 0.51729 0.52866 + Eigenvalues --- 0.54721 0.56388 0.75335 0.82847 2.87884 + Eigenvalue 1 is 7.02D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42056 -0.41552 -0.40778 -0.40610 -0.40106 + D93 D76 D89 D77 D85 + 1 -0.39332 0.02135 -0.01752 0.01652 0.01646 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 + RFO step: Lambda=-4.83442185D-06. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 10 + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T RFO-DIIS coefs: -0.01750 0.78601 0.04409 0.18741 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.02413221 RMS(Int)= 0.00072167 + Iteration 2 RMS(Cart)= 0.00075014 RMS(Int)= 0.00000065 + Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62791 0.00001 -0.00004 0.00000 -0.00004 2.62788 + R2 2.62678 0.00002 0.00001 -0.00000 0.00001 2.62678 + R3 2.04941 -0.00000 -0.00001 -0.00000 -0.00001 2.04941 + R4 2.62486 0.00001 0.00002 -0.00000 0.00001 2.62487 + R5 2.04977 -0.00000 -0.00002 -0.00000 -0.00002 2.04975 + R6 2.63732 -0.00001 -0.00008 0.00000 -0.00008 2.63724 + R7 2.04867 -0.00001 -0.00003 -0.00000 -0.00003 2.04864 + R8 2.63223 0.00002 0.00001 -0.00000 0.00001 2.63224 + R9 2.89766 0.00001 -0.00006 0.00001 -0.00005 2.89761 + R10 2.62490 0.00004 -0.00001 0.00000 -0.00001 2.62489 + R11 4.06187 0.00007 0.00058 0.00001 0.00058 4.06246 + R12 2.04630 0.00001 0.00005 0.00000 0.00006 2.04636 + R13 4.02975 0.00006 0.00075 -0.00004 0.00071 4.03046 + R14 2.37375 -0.00002 0.00003 0.00000 0.00004 2.37379 + R15 2.34834 -0.00005 -0.00008 0.00000 -0.00008 2.34826 + R16 2.53332 0.00009 0.00023 -0.00000 0.00023 2.53355 + R17 2.83355 0.00000 -0.00010 0.00000 -0.00010 2.83345 + R18 3.41217 0.00006 0.00039 -0.00000 0.00039 3.41256 + R19 2.64426 -0.00000 0.00006 -0.00000 0.00006 2.64431 + R20 2.64156 0.00000 0.00017 0.00000 0.00017 2.64173 + R21 2.62527 0.00000 0.00007 -0.00000 0.00007 2.62533 + R22 2.05010 0.00000 -0.00005 -0.00000 -0.00005 2.05005 + R23 2.62939 -0.00000 -0.00009 0.00000 -0.00008 2.62930 + R24 2.04938 -0.00000 -0.00002 -0.00000 -0.00002 2.04936 + R25 2.63197 0.00000 -0.00008 0.00000 -0.00008 2.63189 + R26 2.05021 0.00000 0.00001 -0.00000 0.00001 2.05022 + R27 2.62775 -0.00000 0.00005 -0.00000 0.00005 2.62780 + R28 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 + R29 2.04980 0.00000 -0.00000 -0.00000 -0.00000 2.04980 + R30 2.63283 -0.00003 0.00076 -0.00000 0.00076 2.63358 + R31 2.62517 0.00006 -0.00078 -0.00000 -0.00078 2.62438 + R32 2.04949 -0.00000 -0.00001 -0.00000 -0.00001 2.04948 + R33 2.63475 0.00001 -0.00076 -0.00000 -0.00077 2.63398 + R34 3.36544 0.00001 0.00017 -0.00000 0.00016 3.36560 + R35 2.62517 -0.00003 0.00080 -0.00000 0.00079 2.62596 + R36 2.05010 -0.00001 0.00003 -0.00000 0.00003 2.05013 + R37 2.63631 0.00003 -0.00072 0.00000 -0.00071 2.63560 + R38 2.05186 0.00001 -0.00004 0.00000 -0.00004 2.05182 + R39 2.63816 -0.00001 0.00082 -0.00000 0.00082 2.63898 + R40 2.84340 -0.00003 -0.00001 0.00000 -0.00001 2.84339 + R41 2.05219 -0.00001 0.00008 0.00000 0.00008 2.05227 + R42 2.06427 0.00003 -0.00013 -0.00000 -0.00013 2.06414 + R43 2.07029 -0.00005 -0.00045 0.00000 -0.00045 2.06984 + R44 2.06509 0.00003 0.00059 -0.00000 0.00059 2.06568 + A1 2.09115 0.00001 -0.00000 -0.00000 -0.00000 2.09115 + A2 2.10437 -0.00000 0.00004 0.00000 0.00004 2.10441 + A3 2.08766 -0.00001 -0.00004 -0.00000 -0.00004 2.08762 + A4 2.09362 0.00000 0.00001 0.00000 0.00001 2.09364 + A5 2.09597 -0.00000 0.00003 -0.00000 0.00003 2.09600 + A6 2.09353 -0.00000 -0.00004 -0.00000 -0.00004 2.09349 + A7 2.11989 -0.00001 0.00001 -0.00000 0.00001 2.11990 + A8 2.10773 0.00001 0.00004 -0.00000 0.00004 2.10776 + A9 2.05555 -0.00000 -0.00005 0.00000 -0.00005 2.05549 + A10 2.04598 0.00003 -0.00002 -0.00000 -0.00003 2.04595 + A11 2.08730 0.00003 0.00001 0.00000 0.00001 2.08731 + A12 2.14888 -0.00006 0.00012 -0.00000 0.00012 2.14900 + A13 2.13488 -0.00003 0.00003 0.00000 0.00003 2.13492 + A14 2.11153 -0.00002 0.00006 0.00001 0.00007 2.11160 + A15 2.03675 0.00005 -0.00009 -0.00001 -0.00010 2.03665 + A16 2.07997 -0.00000 -0.00002 -0.00000 -0.00003 2.07994 + A17 2.09720 0.00001 -0.00006 0.00001 -0.00006 2.09715 + A18 2.10597 -0.00001 0.00009 -0.00001 0.00008 2.10605 + A19 2.05162 0.00013 -0.00096 -0.00001 -0.00096 2.05066 + A20 2.00515 -0.00005 0.00012 -0.00000 0.00012 2.00527 + A21 2.04366 0.00011 0.00003 0.00000 0.00004 2.04369 + A22 2.23402 -0.00006 -0.00015 -0.00000 -0.00015 2.23388 + A23 2.20657 0.00041 -0.00184 0.00001 -0.00182 2.20474 + A24 2.01684 -0.00009 0.00059 0.00001 0.00060 2.01744 + A25 2.30743 0.00023 -0.00122 0.00000 -0.00121 2.30622 + A26 1.95885 -0.00014 0.00063 -0.00001 0.00062 1.95947 + A27 2.11444 0.00001 0.00034 -0.00000 0.00033 2.11477 + A28 2.09953 -0.00001 -0.00007 0.00001 -0.00007 2.09946 + A29 2.06894 -0.00000 -0.00026 -0.00000 -0.00026 2.06868 + A30 2.10647 0.00000 0.00013 0.00000 0.00013 2.10660 + A31 2.08758 -0.00000 0.00009 -0.00000 0.00009 2.08767 + A32 2.08909 0.00000 -0.00022 0.00000 -0.00022 2.08887 + A33 2.10761 0.00000 0.00013 0.00000 0.00013 2.10774 + A34 2.08021 0.00000 0.00006 0.00000 0.00006 2.08027 + A35 2.09534 -0.00000 -0.00019 -0.00001 -0.00020 2.09515 + A36 2.09946 -0.00000 0.00005 -0.00000 0.00005 2.09951 + A37 2.08801 0.00000 -0.00009 -0.00000 -0.00009 2.08792 + A38 2.09571 0.00000 0.00004 0.00000 0.00004 2.09575 + A39 2.09808 0.00000 0.00005 0.00000 0.00005 2.09813 + A40 2.08835 -0.00000 -0.00008 -0.00000 -0.00008 2.08827 + A41 2.09673 -0.00000 0.00002 -0.00000 0.00002 2.09675 + A42 2.08568 -0.00000 -0.00010 -0.00000 -0.00010 2.08558 + A43 2.09803 0.00000 0.00006 0.00000 0.00006 2.09809 + A44 2.09946 -0.00000 0.00004 0.00000 0.00005 2.09950 + A45 2.09336 0.00000 -0.00000 -0.00000 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9.189683 11.083046 11.379981 7.268387 + 25 H 8.423781 9.446116 11.052978 11.254416 7.784982 + 26 H 8.003914 9.125674 11.210596 11.581434 7.049066 + 27 H 9.158073 10.197018 12.128262 12.459702 8.313713 + 28 C 4.500229 6.025575 6.484378 5.791743 4.669933 + 29 C 3.552763 4.801494 5.485968 5.287889 3.692092 + 30 C 3.472631 4.271648 4.482197 4.400747 3.916711 + 31 C 4.367340 5.161888 4.698977 4.055173 5.013367 + 32 C 5.171699 6.319737 5.828419 4.680817 5.779129 + 33 C 5.203511 6.668625 6.615493 5.511107 5.606115 + 34 H 4.994891 6.660311 7.354304 6.663333 4.976198 + 35 H 3.196406 3.467453 3.844196 4.354138 3.621835 + 36 H 4.760213 5.184296 4.279681 3.722192 5.519708 + 37 H 6.087503 7.672620 7.563961 6.233493 6.465918 + 38 S 3.443963 4.486810 5.940566 6.308385 3.057755 + 39 C 6.391627 7.453432 6.530324 5.025360 7.107343 + 40 H 6.426739 7.256782 6.005555 4.470437 7.251545 + 41 H 7.268186 8.248403 7.386600 6.036032 7.918619 + 42 H 6.706041 7.982052 7.046033 5.243886 7.425676 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387589 0.000000 + 13 O 2.825115 1.256153 0.000000 + 14 O 4.577727 1.242646 2.245833 0.000000 + 15 C 2.132830 5.356511 4.886507 6.468861 0.000000 + 16 C 3.119926 5.962906 5.733296 6.979995 1.340699 + 17 C 4.471452 7.429411 7.135051 8.434253 2.404635 + 18 C 5.503192 8.179549 7.969707 9.067639 3.552567 + 19 C 5.043936 8.257656 7.836370 9.349200 2.954104 + 20 C 6.754556 9.536850 9.272028 10.432848 4.710918 + 21 H 5.517553 7.829155 7.736354 8.607421 3.825682 + 22 C 6.389420 9.607023 9.161335 10.681523 4.281286 + 23 H 4.666239 7.969522 7.486802 9.124249 2.770261 + 24 C 7.140616 10.187396 9.813595 11.177220 5.011435 + 25 H 7.591395 10.193903 9.982206 11.012358 5.621442 + 26 H 7.005745 10.311187 9.799738 11.430204 4.971785 + 27 H 8.197307 11.260002 10.866587 12.245232 6.067317 + 28 C 3.599892 4.622261 4.736531 5.197838 3.472722 + 29 C 3.626884 4.677984 4.995311 5.314305 3.452629 + 30 C 4.364150 4.461331 5.113787 4.863978 4.639914 + 31 C 4.967431 4.178430 4.985413 4.237154 5.581830 + 32 C 4.953620 4.105410 4.717967 4.074788 5.609534 + 33 C 4.297554 4.327850 4.577933 4.595286 4.652371 + 34 H 3.544710 5.199126 5.061531 5.889016 2.968570 + 35 H 4.828364 4.927188 5.665008 5.342573 5.064482 + 36 H 5.775274 4.478616 5.470302 4.307953 6.536532 + 37 H 4.722271 4.732124 4.796995 4.926926 5.073203 + 38 S 3.836026 5.796805 5.953705 6.637359 2.882222 + 39 C 6.093598 4.550144 5.229094 4.113985 6.957072 + 40 H 6.532778 4.519982 5.402017 3.873962 7.571469 + 41 H 6.948565 5.633739 6.262864 5.198600 7.586787 + 42 H 5.979227 4.296202 4.806652 3.807332 6.998166 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499398 0.000000 + 18 C 2.525470 1.399309 0.000000 + 19 C 2.513342 1.397942 2.404307 0.000000 + 20 C 3.802107 2.423442 1.389265 2.776478 0.000000 + 21 H 2.732876 2.152967 1.084841 3.389740 2.144675 + 22 C 3.796388 2.424870 2.778171 1.391368 2.404256 + 23 H 2.706091 2.146885 3.386713 1.084474 3.860905 + 24 C 4.305072 2.806218 2.412833 2.411824 1.392736 + 25 H 4.667890 3.402359 2.144169 3.861387 1.084929 + 26 H 4.658579 3.403423 3.863033 2.146269 3.390284 + 27 H 5.389732 3.890922 3.395956 3.396115 2.153289 + 28 C 3.162655 4.177547 4.257022 5.470949 5.565706 + 29 C 2.852615 3.995643 4.210411 5.271374 5.573575 + 30 C 4.100673 5.275749 5.472806 6.511252 6.806780 + 31 C 5.219372 6.405626 6.513767 7.677187 7.831603 + 32 C 5.415346 6.543288 6.570478 7.835821 7.852645 + 33 C 4.518666 5.540285 5.541628 6.819473 6.792626 + 34 H 2.739169 3.534400 3.588771 4.781751 4.835780 + 35 H 4.431694 5.570404 5.835196 6.715789 7.132766 + 36 H 6.171927 7.373394 7.489020 8.623461 8.795507 + 37 H 5.089634 5.989758 5.924311 7.220393 7.081123 + 38 S 1.805849 2.749823 3.182422 3.904941 4.501564 + 39 C 6.865647 7.977024 7.951124 9.264609 9.189729 + 40 H 7.480304 8.671914 8.717487 9.942679 9.991789 + 41 H 7.374720 8.346815 8.138834 9.682125 9.293112 + 42 H 7.098415 8.225628 8.270911 9.453833 9.499762 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862993 0.000000 + 23 H 4.285498 2.150082 0.000000 + 24 C 3.393074 1.390572 3.394081 0.000000 + 25 H 2.462864 3.389584 4.945814 2.152059 0.000000 + 26 H 4.947855 1.084926 2.471018 2.150718 4.290153 + 27 H 4.287916 2.152199 4.291514 1.084705 2.482304 + 28 C 3.565523 6.543840 5.807502 6.588821 5.957635 + 29 C 3.580271 6.414500 5.538949 6.546785 6.038364 + 30 C 4.788694 7.667775 6.709197 7.800927 7.209292 + 31 C 5.730585 8.824546 7.884867 8.897721 8.145689 + 32 C 5.750329 8.940701 8.092961 8.953194 8.114219 + 33 C 4.768851 7.872858 7.131980 7.866058 7.076960 + 34 H 3.015357 5.780077 5.184704 5.807287 5.263574 + 35 H 5.234836 7.869898 6.853910 8.057348 7.565910 + 36 H 6.699749 9.780863 8.794668 9.862836 9.088715 + 37 H 5.176058 8.199804 7.560028 8.143108 7.310524 + 38 S 2.896957 5.038973 4.176519 5.288262 5.134937 + 39 C 7.094962 10.349816 9.517668 10.321222 9.378781 + 40 H 7.874400 11.079291 10.132789 11.106442 10.210788 + 41 H 7.202117 10.673280 10.041984 10.503533 9.355489 + 42 H 7.479041 10.548933 9.657761 10.574129 9.727765 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482399 0.000000 + 28 C 7.525779 7.593683 0.000000 + 29 C 7.377341 7.580928 1.393632 0.000000 + 30 C 8.611920 8.822082 2.405456 1.393843 0.000000 + 31 C 9.789221 9.905616 2.773813 2.412343 1.389599 + 32 C 9.921892 9.940215 2.429749 2.813489 2.426437 + 33 C 8.852790 8.839869 1.388764 2.408901 2.768997 + 34 H 6.754123 6.793453 1.084539 2.154115 3.392221 + 35 H 8.769475 9.068077 3.392328 2.154425 1.084881 + 36 H 10.733826 10.865960 3.859493 3.390103 2.139678 + 37 H 9.164784 9.071492 2.138417 3.387195 3.854926 + 38 S 5.955974 6.329860 2.798852 1.780998 2.720727 + 39 C 11.332307 11.283632 3.807712 4.318126 3.809876 + 40 H 12.047568 12.090322 4.573356 4.826434 4.033803 + 41 H 11.692422 11.412654 4.236959 4.814657 4.361594 + 42 H 11.497792 11.536648 4.086988 4.820169 4.516120 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394698 0.000000 + 33 C 2.390852 1.396489 0.000000 + 34 H 3.858298 3.406719 2.145432 0.000000 + 35 H 2.144385 3.402682 3.853531 4.294830 0.000000 + 36 H 1.085778 2.149508 3.379696 4.943992 2.454243 + 37 H 3.378824 2.149967 1.086016 2.455456 4.939390 + 38 S 4.027426 4.592565 4.078202 2.967764 2.835358 + 39 C 2.528047 1.504658 2.523198 4.668088 4.671442 + 40 H 2.654644 2.156005 3.412121 5.519174 4.707525 + 41 H 3.132173 2.152697 2.963083 5.025341 5.215861 + 42 H 3.344115 2.155404 2.734609 4.791827 5.434258 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283095 0.000000 + 38 S 4.859512 4.936816 0.000000 + 39 C 2.734811 2.723815 6.096991 0.000000 + 40 H 2.422927 3.753570 6.565511 1.092296 0.000000 + 41 H 3.304208 3.006274 6.558350 1.095312 1.767023 + 42 H 3.645682 2.577854 6.585292 1.093111 1.771721 + 41 42 + 41 H 0.000000 + 42 H 1.763789 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.917043 -1.060388 3.057231 + 2 6 0 -3.227107 -0.644316 2.846478 + 3 6 0 -3.724088 -0.546076 1.553132 + 4 6 0 -2.934547 -0.853292 0.444148 + 5 6 0 -1.615231 -1.229189 0.685672 + 6 6 0 -1.101991 -1.354477 1.970310 + 7 1 0 -1.523292 -1.154681 4.063316 + 8 1 0 -3.864717 -0.406426 3.691104 + 9 1 0 -4.746614 -0.233533 1.374217 + 10 1 0 -0.077520 -1.668080 2.127649 + 11 53 0 -0.265249 -1.635061 -0.937377 + 12 6 0 -3.554202 -0.823818 -0.958105 + 13 8 0 -2.946084 -1.506701 -1.819374 + 14 8 0 -4.596755 -0.163192 -1.102412 + 15 6 0 1.786103 -1.118922 -0.664393 + 16 6 0 2.266035 -0.186691 0.171120 + 17 6 0 3.747468 0.036579 0.110290 + 18 6 0 4.281363 1.324225 -0.012138 + 19 6 0 4.626308 -1.050009 0.145061 + 20 6 0 5.653099 1.515977 -0.119974 + 21 1 0 3.615947 2.180784 -0.032374 + 22 6 0 6.000486 -0.857479 0.042736 + 23 1 0 4.225413 -2.051039 0.260416 + 24 6 0 6.519172 0.425618 -0.092608 + 25 1 0 6.047461 2.521076 -0.226394 + 26 1 0 6.666324 -1.713398 0.076344 + 27 1 0 7.590428 0.577399 -0.169787 + 28 6 0 0.149040 1.939281 -0.829358 + 29 6 0 0.119949 1.657018 0.535080 + 30 6 0 -0.984863 2.048699 1.289252 + 31 6 0 -2.045189 2.710565 0.682105 + 32 6 0 -2.040584 2.982649 -0.685789 + 33 6 0 -0.926624 2.582964 -1.427090 + 34 1 0 1.000045 1.639137 -1.430962 + 35 1 0 -1.032087 1.818716 2.348423 + 36 1 0 -2.902262 2.998314 1.283387 + 37 1 0 -0.897387 2.777855 -2.495076 + 38 16 0 1.464577 0.869326 1.397327 + 39 6 0 -3.190005 3.695157 -1.345454 + 40 1 0 -4.087570 3.658477 -0.724051 + 41 1 0 -2.946538 4.748937 -1.518603 + 42 1 0 -3.425251 3.250176 -2.315786 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2624446 0.1131866 0.1011959 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.8387526431 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.8017624723 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.7963487043 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.98D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999971 -0.007546 -0.000051 0.000509 Ang= -0.87 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37935408. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 554. + Iteration 1 A*A^-1 deviation from orthogonality is 4.84D-15 for 2461 135. + Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 554. + Iteration 1 A^-1*A deviation from orthogonality is 2.65D-14 for 2603 2543. + Error on total polarization charges = 0.06431 + SCF Done: E(RwB97XD) = -8316.25187801 A.U. after 15 cycles + NFock= 15 Conv=0.23D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000001143 0.000003732 0.000007115 + 2 6 0.000001276 0.000002944 0.000006522 + 3 6 0.000000961 0.000000007 0.000004330 + 4 6 -0.000000041 -0.000002523 0.000002952 + 5 6 0.000001705 -0.000001595 0.000004889 + 6 6 0.000001206 0.000001452 0.000003764 + 7 1 0.000001141 0.000005141 0.000007913 + 8 1 0.000001136 0.000004850 0.000006786 + 9 1 0.000000374 0.000000340 0.000004063 + 10 1 -0.000000448 0.000000342 0.000006138 + 11 53 -0.000000637 -0.000004085 0.000005146 + 12 6 -0.000000240 -0.000005309 0.000001613 + 13 8 0.000001054 -0.000006250 0.000004490 + 14 8 0.000000718 -0.000003836 0.000002042 + 15 6 0.000000886 -0.000003375 0.000001773 + 16 6 0.000000667 0.000000417 0.000000781 + 17 6 0.000000593 -0.000001136 -0.000000796 + 18 6 -0.000000453 0.000000839 -0.000002879 + 19 6 0.000000189 -0.000001267 0.000002197 + 20 6 -0.000000753 0.000001130 -0.000003722 + 21 1 -0.000000557 0.000001886 -0.000004287 + 22 6 0.000000113 -0.000000892 0.000001298 + 23 1 -0.000000091 -0.000001774 0.000003606 + 24 6 -0.000000201 0.000000465 -0.000001981 + 25 1 -0.000000690 0.000002047 -0.000005816 + 26 1 0.000000306 -0.000001504 0.000002380 + 27 1 -0.000000341 0.000000557 -0.000002557 + 28 6 -0.000001601 0.000000052 -0.000004541 + 29 6 0.000000116 0.000002771 -0.000000630 + 30 6 0.000001344 0.000002571 -0.000000772 + 31 6 -0.000001399 0.000003412 -0.000004555 + 32 6 -0.000002335 -0.000000644 -0.000002794 + 33 6 0.000000018 -0.000001252 -0.000005430 + 34 1 -0.000000341 -0.000002567 -0.000004412 + 35 1 0.000000044 0.000004600 0.000001155 + 36 1 0.000000017 0.000003919 -0.000002727 + 37 1 -0.000001151 -0.000003384 -0.000006768 + 38 16 -0.000000663 0.000001598 0.000001085 + 39 6 -0.000000599 -0.000000809 -0.000006006 + 40 1 -0.000000769 -0.000000300 -0.000006006 + 41 1 -0.000000612 0.000000031 -0.000008620 + 42 1 -0.000001082 -0.000002602 -0.000006737 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000008620 RMS 0.000003053 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000006165 RMS 0.000000811 + Search for a local minimum. + Step number 97 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + 72 73 74 75 76 + 77 78 79 80 81 + 82 83 84 85 86 + 87 88 89 90 91 + 92 93 94 95 96 + 97 + DE= 7.72D-06 DEPred=-3.00D-06 R=-2.57D+00 + Trust test=-2.57D+00 RLast= 2.24D-01 DXMaxT set to 5.00D-02 + ITU= -1 1 -1 -1 0 1 -1 1 -1 -1 0 1 0 -1 1 1 1 -1 1 -1 + ITU= 1 -1 -1 1 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 1 + ITU= 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 0 + ITU= 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 0 + ITU= 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00008 0.00427 0.00485 0.00634 0.01225 + Eigenvalues --- 0.01520 0.01613 0.01698 0.01734 0.01742 + Eigenvalues --- 0.01772 0.01811 0.01834 0.01875 0.02122 + Eigenvalues --- 0.02186 0.02249 0.02331 0.02386 0.02419 + Eigenvalues --- 0.02454 0.02548 0.02563 0.02601 0.02682 + Eigenvalues --- 0.02729 0.02760 0.02791 0.02875 0.02908 + Eigenvalues --- 0.02957 0.03025 0.03214 0.05017 0.05690 + Eigenvalues --- 0.05788 0.07013 0.10550 0.10696 0.10734 + Eigenvalues --- 0.11135 0.11208 0.11319 0.11554 0.11650 + Eigenvalues --- 0.11741 0.12051 0.12158 0.12231 0.12247 + Eigenvalues --- 0.12473 0.12531 0.12572 0.12733 0.14080 + Eigenvalues --- 0.14602 0.14676 0.15688 0.17045 0.18551 + Eigenvalues --- 0.18728 0.18807 0.18957 0.19237 0.19322 + Eigenvalues --- 0.19416 0.19500 0.19529 0.19975 0.20723 + Eigenvalues --- 0.21208 0.21737 0.22571 0.24427 0.26072 + Eigenvalues --- 0.27114 0.28295 0.29338 0.31426 0.31811 + Eigenvalues --- 0.32774 0.33727 0.34199 0.34532 0.34924 + Eigenvalues --- 0.35816 0.36020 0.36071 0.36101 0.36113 + Eigenvalues --- 0.36166 0.36252 0.36276 0.36310 0.36417 + Eigenvalues --- 0.36470 0.36612 0.37251 0.39293 0.40949 + Eigenvalues --- 0.42197 0.42309 0.42485 0.42766 0.43483 + Eigenvalues --- 0.45305 0.47471 0.47598 0.47830 0.47930 + Eigenvalues --- 0.48061 0.49035 0.51692 0.51773 0.52002 + Eigenvalues --- 0.54707 0.56105 0.75505 0.82464 2.43574 + Eigenvalue 1 is 8.42D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42100 -0.41546 -0.40787 -0.40549 -0.39995 + D93 D76 D77 D31 D89 + 1 -0.39236 0.02975 0.02459 0.02138 -0.01866 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 + RFO step: Lambda=-4.26837663D-10. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + DIIS inversion failure, remove point 3. + RFO-DIIS uses 2 points instead of 10 + EnCoef did 54 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.00074 0.00000 0.00000 0.08280 0.00009 + En-DIIS coefs: 0.00000 0.00000 0.09087 0.31921 0.50629 + Iteration 1 RMS(Cart)= 0.02416491 RMS(Int)= 0.00072358 + Iteration 2 RMS(Cart)= 0.00075199 RMS(Int)= 0.00000130 + Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000113 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62788 -0.00000 0.00004 0.00000 0.00004 2.62792 + R2 2.62678 0.00000 -0.00001 0.00000 -0.00001 2.62677 + R3 2.04941 0.00000 0.00001 0.00000 0.00001 2.04941 + R4 2.62487 0.00000 -0.00002 0.00000 -0.00002 2.62485 + R5 2.04975 0.00000 0.00002 0.00000 0.00002 2.04977 + R6 2.63724 -0.00000 0.00008 0.00000 0.00008 2.63732 + R7 2.04864 0.00000 0.00003 0.00000 0.00003 2.04866 + R8 2.63224 -0.00000 -0.00001 0.00000 -0.00002 2.63222 + R9 2.89761 -0.00000 0.00005 0.00000 0.00005 2.89766 + R10 2.62489 -0.00000 0.00003 0.00000 0.00003 2.62492 + R11 4.06246 -0.00000 -0.00054 0.00000 -0.00054 4.06192 + R12 2.04636 -0.00000 -0.00005 0.00000 -0.00005 2.04631 + R13 4.03046 -0.00000 -0.00075 0.00000 -0.00075 4.02972 + R14 2.37379 -0.00000 -0.00003 0.00000 -0.00003 2.37375 + R15 2.34826 -0.00000 0.00007 0.00000 0.00007 2.34833 + R16 2.53355 -0.00000 -0.00023 0.00000 -0.00023 2.53332 + R17 2.83345 -0.00000 0.00011 0.00000 0.00011 2.83356 + R18 3.41256 0.00000 -0.00037 0.00000 -0.00037 3.41219 + R19 2.64431 -0.00000 -0.00006 0.00000 -0.00006 2.64426 + R20 2.64173 -0.00000 -0.00016 0.00000 -0.00016 2.64156 + R21 2.62533 -0.00000 -0.00006 0.00000 -0.00006 2.62527 + R22 2.05005 0.00000 0.00005 0.00000 0.00005 2.05010 + R23 2.62930 0.00000 0.00008 0.00000 0.00008 2.62939 + R24 2.04936 0.00000 0.00002 0.00000 0.00002 2.04938 + R25 2.63189 0.00000 0.00008 0.00000 0.00008 2.63197 + R26 2.05022 -0.00000 -0.00001 0.00000 -0.00001 2.05021 + R27 2.62780 0.00000 -0.00005 0.00000 -0.00005 2.62775 + R28 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 + R29 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 + R30 2.63358 0.00000 -0.00077 0.00000 -0.00077 2.63282 + R31 2.62438 -0.00000 0.00079 0.00000 0.00079 2.62517 + R32 2.04948 0.00000 0.00001 0.00000 0.00001 2.04949 + R33 2.63398 0.00000 0.00077 0.00000 0.00077 2.63475 + R34 3.36560 0.00000 -0.00016 0.00000 -0.00016 3.36543 + R35 2.62596 0.00000 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0.00000 -0.00032 2.11446 + A28 2.09946 -0.00000 0.00006 0.00000 0.00006 2.09953 + A29 2.06868 0.00000 0.00025 0.00000 0.00025 2.06893 + A30 2.10660 -0.00000 -0.00012 0.00000 -0.00012 2.10647 + A31 2.08767 0.00000 -0.00009 0.00000 -0.00009 2.08758 + A32 2.08887 -0.00000 0.00021 0.00000 0.00021 2.08909 + A33 2.10774 -0.00000 -0.00013 0.00000 -0.00013 2.10761 + A34 2.08027 -0.00000 -0.00005 0.00000 -0.00005 2.08022 + A35 2.09515 0.00000 0.00018 0.00000 0.00018 2.09533 + A36 2.09951 0.00000 -0.00005 0.00000 -0.00005 2.09946 + A37 2.08792 0.00000 0.00008 0.00000 0.00008 2.08801 + A38 2.09575 -0.00000 -0.00003 0.00000 -0.00003 2.09572 + A39 2.09813 -0.00000 -0.00005 0.00000 -0.00005 2.09808 + A40 2.08827 0.00000 0.00008 0.00000 0.00008 2.08835 + A41 2.09675 0.00000 -0.00002 0.00000 -0.00002 2.09673 + A42 2.08558 -0.00000 0.00010 0.00000 0.00010 2.08568 + A43 2.09809 0.00000 -0.00006 0.00000 -0.00006 2.09803 + A44 2.09950 0.00000 -0.00004 0.00000 -0.00004 2.09946 + A45 2.09335 0.00000 0.00001 0.00000 0.00001 2.09336 + A46 2.09834 -0.00000 -0.00001 0.00000 -0.00001 2.09834 + A47 2.09126 0.00000 -0.00001 0.00000 -0.00001 2.09125 + A48 2.08216 0.00000 -0.00005 0.00000 -0.00005 2.08211 + A49 2.15054 0.00000 0.00103 0.00000 0.00103 2.15157 + A50 2.04965 -0.00000 -0.00093 0.00000 -0.00093 2.04872 + A51 2.09700 -0.00000 0.00000 0.00000 0.00000 2.09700 + A52 2.09808 0.00000 -0.00006 0.00000 -0.00006 2.09802 + A53 2.08785 0.00000 0.00005 0.00000 0.00005 2.08790 + A54 2.11639 0.00000 0.00007 0.00000 0.00007 2.11646 + A55 2.07898 -0.00000 0.00003 0.00000 0.00003 2.07901 + A56 2.08753 -0.00000 -0.00010 0.00000 -0.00010 2.08743 + A57 2.05718 0.00000 -0.00007 0.00000 -0.00007 2.05711 + A58 2.11747 0.00000 -0.00134 0.00000 -0.00133 2.11613 + A59 2.10850 -0.00000 0.00135 0.00000 0.00136 2.10986 + A60 2.12002 -0.00000 0.00005 0.00000 0.00005 2.12007 + A61 2.07783 0.00000 -0.00017 0.00000 -0.00017 2.07765 + A62 2.08534 0.00000 0.00012 0.00000 0.00012 2.08546 + A63 1.83896 -0.00000 0.00119 0.00000 0.00119 1.84015 + A64 1.94165 -0.00000 0.00011 0.00000 0.00011 1.94176 + A65 1.93380 -0.00000 -0.00103 0.00000 -0.00103 1.93277 + A66 1.93993 0.00000 0.00110 0.00000 0.00110 1.94102 + A67 1.88062 0.00000 -0.00209 0.00000 -0.00209 1.87854 + A68 1.89071 -0.00000 0.00129 0.00000 0.00130 1.89201 + A69 1.87460 0.00000 0.00058 0.00000 0.00058 1.87518 + D1 0.01937 -0.00000 0.00038 0.00000 0.00038 0.01976 + D2 -3.13349 -0.00000 0.00001 0.00000 0.00001 -3.13348 + D3 -3.12578 0.00000 0.00031 0.00000 0.00031 -3.12547 + D4 0.00454 0.00000 -0.00006 0.00000 -0.00006 0.00448 + D5 -0.00231 0.00000 -0.00007 0.00000 -0.00007 -0.00238 + D6 3.12942 0.00000 0.00025 0.00000 0.00025 3.12967 + D7 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 + D8 -0.00865 0.00000 0.00032 0.00000 0.00032 -0.00833 + D9 -0.00339 -0.00000 -0.00056 0.00000 -0.00056 -0.00395 + D10 3.12987 0.00000 -0.00039 0.00000 -0.00039 3.12947 + D11 -3.13373 -0.00000 -0.00019 0.00000 -0.00019 -3.13391 + D12 -0.00047 0.00000 -0.00002 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3.13799 0.00000 0.00493 0.00000 0.00494 -3.14025 + D84 -3.12891 -0.00000 0.00077 0.00000 0.00077 -3.12813 + D85 0.02257 -0.00000 0.00507 0.00000 0.00507 0.02764 + D86 -0.00426 0.00000 -0.00054 0.00000 -0.00054 -0.00480 + D87 3.13700 -0.00000 -0.00107 0.00000 -0.00107 3.13593 + D88 3.12751 0.00000 -0.00485 0.00000 -0.00484 3.12267 + D89 -0.01442 -0.00000 -0.00537 0.00000 -0.00537 -0.01979 + D90 -0.32058 -0.00000 -0.09150 0.00000 -0.09150 -0.41209 + D91 1.77108 -0.00000 -0.09474 0.00000 -0.09474 1.67634 + D92 -2.42915 -0.00000 -0.09398 0.00000 -0.09398 -2.52313 + D93 2.83118 -0.00000 -0.08706 0.00000 -0.08706 2.74412 + D94 -1.36034 -0.00000 -0.09030 0.00000 -0.09030 -1.45065 + D95 0.72261 -0.00000 -0.08954 0.00000 -0.08954 0.63307 + Item Value Threshold Converged? + Maximum Force 0.000006 0.000450 YES + RMS Force 0.000001 0.000300 YES + Maximum Displacement 0.174048 0.001800 NO + RMS Displacement 0.024178 0.001200 NO + Predicted change in Energy=-2.893714D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.464861 -2.857134 2.222745 + 2 6 0 -2.813453 -2.526125 2.297561 + 3 6 0 -3.430852 -1.886434 1.230335 + 4 6 0 -2.725977 -1.557895 0.071485 + 5 6 0 -1.368082 -1.866888 0.042374 + 6 6 0 -0.733609 -2.524964 1.088235 + 7 1 0 -0.976384 -3.369983 3.044038 + 8 1 0 -3.386510 -2.776473 3.183835 + 9 1 0 -4.484023 -1.632405 1.270145 + 10 1 0 0.319435 -2.770172 1.028600 + 11 53 0 -0.146185 -1.326316 -1.641371 + 12 6 0 -3.470951 -0.942560 -1.119151 + 13 8 0 -2.899901 -1.081923 -2.229267 + 14 8 0 -4.563619 -0.399508 -0.883714 + 15 6 0 1.880465 -0.786262 -1.256270 + 16 6 0 2.372909 -0.313818 -0.102387 + 17 6 0 3.823498 0.065191 -0.125086 + 18 6 0 4.253980 1.309527 0.348513 + 19 6 0 4.773876 -0.814088 -0.652010 + 20 6 0 5.593193 1.671573 0.275056 + 21 1 0 3.532300 2.002041 0.768676 + 22 6 0 6.116100 -0.453774 -0.720089 + 23 1 0 4.454749 -1.789075 -1.003666 + 24 6 0 6.530657 0.791009 -0.259356 + 25 1 0 5.906167 2.645599 0.636144 + 26 1 0 6.839257 -1.151942 -1.128341 + 27 1 0 7.577054 1.072282 -0.309595 + 28 6 0 0.021835 1.786814 0.143170 + 29 6 0 0.150621 0.902016 1.211640 + 30 6 0 -0.895187 0.779056 2.125477 + 31 6 0 -2.052926 1.530089 1.966118 + 32 6 0 -2.205731 2.405569 0.890738 + 33 6 0 -1.149649 2.516371 -0.015564 + 34 1 0 0.824784 1.892250 -0.578215 + 35 1 0 -0.818833 0.080022 2.951580 + 36 1 0 -2.861584 1.412543 2.681110 + 37 1 0 -1.242511 3.186177 -0.865315 + 38 16 0 1.623400 -0.050867 1.519178 + 39 6 0 -3.459207 3.220112 0.719470 + 40 1 0 -4.306015 2.755828 1.229981 + 41 1 0 -3.329512 4.224309 1.137798 + 42 1 0 -3.714360 3.335782 -0.336810 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390634 0.000000 + 3 C 2.406711 1.389013 0.000000 + 4 C 2.811824 2.429102 1.395608 0.000000 + 5 C 2.396659 2.758543 2.380474 1.392912 0.000000 + 6 C 1.390029 2.405872 2.775435 2.436911 1.389045 + 7 H 1.084503 2.155028 3.393354 3.896256 3.379751 + 8 H 2.150101 1.084689 2.147160 3.407045 3.843199 + 9 H 3.394518 2.155255 1.084105 2.129099 3.357305 + 10 H 2.148780 3.388924 3.858283 3.414707 2.153202 + 11 I 4.360470 4.906021 4.398803 3.105291 2.149475 + 12 C 4.342610 3.822814 2.532310 1.533375 2.574020 + 13 O 5.003111 4.752406 3.591378 2.355899 2.850086 + 14 O 5.029146 4.207861 2.821934 2.373013 3.636248 + 15 C 5.251977 6.139194 5.966882 4.855684 3.661596 + 16 C 5.157827 6.128001 6.158971 5.251343 4.053146 + 17 C 6.482209 7.525506 7.633584 6.750457 5.541973 + 18 C 7.319765 8.274033 8.369494 7.551070 6.464589 + 19 C 7.166596 8.318569 8.485913 7.571294 6.270104 + 20 C 8.609228 9.611602 9.747070 8.926338 7.812439 + 21 H 7.120218 7.944202 7.988670 7.233619 6.285687 + 22 C 8.479822 9.650790 9.848907 8.945837 7.654490 + 23 H 6.825853 8.016739 8.196521 7.264450 5.916554 + 24 C 9.132255 10.239804 10.422070 9.555736 8.339396 + 25 H 9.334314 10.273208 10.395784 9.617802 8.580781 + 26 H 9.115691 10.334407 10.563047 9.648735 8.321185 + 27 H 10.178865 11.300815 11.502147 10.640278 9.422211 + 28 C 5.301052 5.593005 5.157105 4.329283 3.910443 + 29 C 4.214656 4.660162 4.539026 3.952965 3.367561 + 30 C 3.681830 3.825386 3.786253 3.609988 3.400583 + 31 C 4.433893 4.140185 3.756686 3.684872 3.963490 + 32 C 5.478975 5.164308 4.476330 4.080548 4.435680 + 33 C 5.829575 5.791853 5.112812 4.369443 4.389081 + 34 H 5.970302 6.405380 5.971578 4.993347 4.396010 + 35 H 3.094421 3.346379 3.694899 3.822946 3.543390 + 36 H 4.515648 3.957592 3.648570 3.956265 4.466335 + 37 H 6.790225 6.715805 5.908635 5.058111 5.135477 + 38 S 4.231725 5.139887 5.384998 4.825353 3.798400 + 39 C 6.570402 5.993882 5.132115 4.877178 5.541555 + 40 H 6.368915 5.591645 4.724035 4.737809 5.604584 + 41 H 7.402761 6.868750 6.112284 5.910598 6.492291 + 42 H 7.068506 6.489492 5.459658 5.009160 5.719841 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144333 0.000000 + 8 H 3.390086 2.486063 0.000000 + 9 H 3.859451 4.297605 2.485082 0.000000 + 10 H 1.082859 2.470002 4.287086 4.942274 0.000000 + 11 I 3.038515 5.178693 5.990431 5.233302 3.070874 + 12 C 3.856112 5.426545 4.678253 2.685319 4.724408 + 13 O 4.216753 6.061591 5.692974 3.880510 4.881393 + 14 O 4.803658 6.092554 4.855975 2.483038 5.755103 + 15 C 3.918312 5.773201 7.170530 6.899670 3.404900 + 16 C 3.994647 5.518868 7.073531 7.116181 3.395521 + 17 C 5.380360 6.699450 8.426638 8.593218 4.652820 + 18 C 6.334552 7.518004 9.116553 9.265909 5.708512 + 19 C 6.023947 7.297867 9.228031 9.490681 5.147112 + 20 C 7.635484 8.731775 10.434615 10.651609 6.936098 + 21 H 6.228472 7.373204 8.748549 8.816014 5.758826 + 22 C 7.380946 8.542614 10.532576 10.849553 6.482664 + 23 H 5.642397 6.955601 8.944019 9.224772 4.710996 + 24 C 8.098224 9.196843 11.087502 11.381366 7.274622 + 25 H 8.427677 9.452761 11.056376 11.254303 7.790775 + 26 H 8.009163 9.133055 11.216072 11.584483 7.055433 + 27 H 9.163036 10.204993 12.133289 12.461160 8.320352 + 28 C 4.478312 6.000336 6.456473 5.767486 4.651739 + 29 C 3.541368 4.783074 5.471026 5.282674 3.680621 + 30 C 3.466775 4.250279 4.468624 4.407548 3.908385 + 31 C 4.353704 5.131429 4.669878 4.049195 4.999929 + 32 C 5.149399 6.285300 5.788444 4.651859 5.760535 + 33 C 5.177502 6.636291 6.576769 5.475714 5.585341 + 34 H 4.971663 6.637471 7.327004 6.634988 4.957360 + 35 H 3.203946 3.454838 3.847918 4.381010 3.621756 + 36 H 4.750736 5.153470 4.251603 3.727578 5.508610 + 37 H 6.057431 7.637873 7.519677 6.187594 6.442413 + 38 S 3.444178 4.483370 5.941313 6.313786 3.055424 + 39 C 6.369520 7.416022 6.483626 4.990032 7.089232 + 40 H 6.377221 7.204360 5.938803 4.392025 7.209162 + 41 H 7.231450 8.175833 7.293865 5.970889 7.889836 + 42 H 6.727851 7.993368 7.061309 5.278027 7.444362 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387337 0.000000 + 13 O 2.826358 1.256136 0.000000 + 14 O 4.576761 1.242682 2.245922 0.000000 + 15 C 2.132434 5.355454 4.887334 6.466421 0.000000 + 16 C 3.120811 5.964883 5.737258 6.980920 1.340578 + 17 C 4.471442 7.430526 7.137754 8.434168 2.404147 + 18 C 5.501705 8.179272 7.971323 9.065828 3.549821 + 19 C 5.044622 8.259049 7.838770 9.349566 2.955965 + 20 C 6.752814 9.536049 9.272865 10.430387 4.708531 + 21 H 5.515210 7.828160 7.737680 8.604751 3.821465 + 22 C 6.389546 9.607794 9.162993 10.681110 4.282363 + 23 H 4.667913 7.971615 7.489528 9.125582 2.774235 + 24 C 7.139555 10.187084 9.814471 11.175425 5.010579 + 25 H 7.589081 10.192463 9.982577 11.009045 5.618289 + 26 H 7.006426 10.312338 9.801435 11.430292 4.973902 + 27 H 8.196056 11.259369 10.867029 12.243028 6.066424 + 28 C 3.592269 4.608958 4.732298 5.182749 3.468956 + 29 C 3.632248 4.685172 5.008147 5.320576 3.454449 + 30 C 4.379810 4.486216 5.142559 4.888930 4.646577 + 31 C 4.980832 4.200438 5.014104 4.260102 5.587561 + 32 C 4.957849 4.104924 4.730634 4.071458 5.611990 + 33 C 4.291438 4.309357 4.572919 4.572880 4.650627 + 34 H 3.525940 5.175143 5.044299 5.863478 2.957812 + 35 H 4.850303 4.964903 5.702818 5.381714 5.073722 + 36 H 5.792977 4.512187 5.507780 4.346081 6.544061 + 37 H 4.708162 4.698600 4.777445 4.887457 5.068145 + 38 S 3.840218 5.805886 5.964408 6.646401 2.882707 + 39 C 6.100795 4.550660 5.245511 4.109936 6.961802 + 40 H 6.497134 4.460249 5.354614 3.806600 7.549860 + 41 H 6.976159 5.640068 6.299031 5.195115 7.614542 + 42 H 6.014060 4.356090 4.874511 3.869463 7.009902 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499456 0.000000 + 18 C 2.525270 1.399280 0.000000 + 19 C 2.513364 1.397855 2.404387 0.000000 + 20 C 3.801904 2.423304 1.389232 2.776553 0.000000 + 21 H 2.732424 2.152903 1.084866 3.389755 2.144796 + 22 C 3.796396 2.424743 2.778243 1.391411 2.404339 + 23 H 2.706057 2.146785 3.386744 1.084483 3.860994 + 24 C 4.304898 2.805985 2.412804 2.411803 1.392777 + 25 H 4.667707 3.402277 2.144188 3.861458 1.084925 + 26 H 4.658679 3.403342 3.863105 2.146354 3.390344 + 27 H 5.389558 3.890689 3.395911 3.396093 2.153293 + 28 C 3.162357 4.181935 4.263920 5.475298 5.574110 + 29 C 2.853679 3.997141 4.212910 5.271877 5.575931 + 30 C 4.103438 5.276421 5.472927 6.510823 6.805860 + 31 C 5.221755 6.407138 6.514780 7.678215 7.832167 + 32 C 5.417131 6.546821 6.574434 7.839718 7.857547 + 33 C 4.519505 5.545491 5.548714 6.825333 6.801770 + 34 H 2.736757 3.540587 3.599691 4.788010 4.849175 + 35 H 4.434979 5.569320 5.832758 6.712949 7.128176 + 36 H 6.174795 7.374307 7.488850 8.623678 8.794285 + 37 H 5.089527 5.996076 5.933515 7.228037 7.093752 + 38 S 1.805653 2.749092 3.184507 3.901547 4.502655 + 39 C 6.868602 7.981516 7.954948 9.270350 9.194642 + 40 H 7.470339 8.669758 8.725955 9.936328 10.004090 + 41 H 7.392581 8.370106 8.162614 9.708437 9.320700 + 42 H 7.101365 8.219543 8.250443 9.453619 9.474942 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.863091 0.000000 + 23 H 4.285402 2.150240 0.000000 + 24 C 3.393169 1.390546 3.394146 0.000000 + 25 H 2.463124 3.389625 4.945900 2.152071 0.000000 + 26 H 4.947953 1.084925 2.471307 2.150680 4.290149 + 27 H 4.288025 2.152148 4.291607 1.084705 2.482259 + 28 C 3.572246 6.550230 5.809728 6.596849 5.967068 + 29 C 3.583577 6.415347 5.538508 6.548359 6.041323 + 30 C 4.789493 7.666503 6.708849 7.799406 7.208364 + 31 C 5.731610 8.825214 7.885829 8.898138 8.146187 + 32 C 5.753498 8.945584 8.096036 8.958460 8.119442 + 33 C 4.774957 7.880941 7.136000 7.875495 7.087028 + 34 H 3.026022 5.789817 5.187467 5.819914 5.278509 + 35 H 5.233696 7.865074 6.851873 8.051746 7.561022 + 36 H 6.699751 9.780087 8.795264 9.861381 9.087121 + 37 H 5.183717 8.210937 7.565120 8.156357 7.324630 + 38 S 2.901996 5.035972 4.171649 5.287070 5.137390 + 39 C 7.096992 10.356461 9.523228 10.327441 9.383350 + 40 H 7.887977 11.078123 10.119106 11.113600 10.230028 + 41 H 7.222132 10.703074 10.066846 10.533875 9.383057 + 42 H 7.450842 10.542560 9.666603 10.556621 9.694201 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482310 0.000000 + 28 C 7.531949 7.602426 0.000000 + 29 C 7.377811 7.582549 1.393227 0.000000 + 30 C 8.610325 8.820115 2.405420 1.394250 0.000000 + 31 C 9.789784 9.905805 2.773749 2.412329 1.389174 + 32 C 9.926951 9.945921 2.429767 2.813546 2.426447 + 33 C 8.861005 8.850265 1.389182 2.408915 2.768947 + 34 H 6.763404 6.807177 1.084545 2.153750 3.392263 + 35 H 8.764121 9.061499 3.392201 2.154740 1.084862 + 36 H 10.732884 10.863943 3.859447 3.390186 2.139334 + 37 H 9.176242 9.086369 2.138651 3.387026 3.854828 + 38 S 5.952049 6.328655 2.799192 1.780910 2.720230 + 39 C 11.339648 11.290315 3.808428 4.318178 3.809174 + 40 H 12.043647 12.100081 4.566228 4.826858 4.042683 + 41 H 11.723622 11.444798 4.261713 4.811903 4.332576 + 42 H 11.495434 11.516085 4.072940 4.822758 4.532928 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.395083 0.000000 + 33 C 2.390758 1.396055 0.000000 + 34 H 3.858238 3.406661 2.145807 0.000000 + 35 H 2.144018 3.402752 3.853463 4.294775 0.000000 + 36 H 1.085799 2.149808 3.379528 4.943948 2.453894 + 37 H 3.378818 2.149620 1.085974 2.455683 4.939270 + 38 S 4.026729 4.592521 4.078718 2.968594 2.834326 + 39 C 2.527437 1.504665 2.523804 4.669024 4.670552 + 40 H 2.668473 2.156145 3.401671 5.508215 4.720623 + 41 H 3.094286 2.152148 2.999849 5.063731 5.173822 + 42 H 3.365170 2.155953 2.711526 4.769265 5.458714 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283026 0.000000 + 38 S 4.858676 4.937378 0.000000 + 39 C 2.733587 2.725149 6.096862 0.000000 + 40 H 2.448790 3.736379 6.566516 1.092367 0.000000 + 41 H 3.241420 3.073395 6.553923 1.095550 1.765926 + 42 H 3.678848 2.532141 6.588305 1.092799 1.772354 + 41 42 + 41 H 0.000000 + 42 H 1.764102 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.924258 -0.997273 3.066019 + 2 6 0 -3.233584 -0.585307 2.842832 + 3 6 0 -3.726910 -0.514363 1.546316 + 4 6 0 -2.934155 -0.844694 0.446252 + 5 6 0 -1.615630 -1.215677 0.699371 + 6 6 0 -1.106158 -1.314201 1.987850 + 7 1 0 -1.533472 -1.070599 4.075007 + 8 1 0 -3.873532 -0.329669 3.680487 + 9 1 0 -4.748935 -0.205675 1.358003 + 10 1 0 -0.082346 -1.624968 2.154637 + 11 53 0 -0.260839 -1.653597 -0.910911 + 12 6 0 -3.550474 -0.847274 -0.957808 + 13 8 0 -2.941366 -1.551242 -1.801191 + 14 8 0 -4.591840 -0.188860 -1.120003 + 15 6 0 1.788581 -1.127169 -0.646287 + 16 6 0 2.268054 -0.181649 0.174229 + 17 6 0 3.749268 0.041919 0.107943 + 18 6 0 4.281216 1.327282 -0.043239 + 19 6 0 4.629378 -1.042511 0.166381 + 20 6 0 5.652613 1.518412 -0.155963 + 21 1 0 3.614439 2.182163 -0.082238 + 22 6 0 6.003315 -0.850438 0.059457 + 23 1 0 4.229645 -2.041276 0.303447 + 24 6 0 6.520141 0.430024 -0.104632 + 25 1 0 6.045658 2.521379 -0.284945 + 26 1 0 6.670372 -1.704468 0.111695 + 27 1 0 7.591156 0.581483 -0.185707 + 28 6 0 0.136688 1.916153 -0.853878 + 29 6 0 0.119301 1.664774 0.516372 + 30 6 0 -0.978531 2.075342 1.271444 + 31 6 0 -2.043105 2.724487 0.658993 + 32 6 0 -2.050189 2.965940 -0.715018 + 33 6 0 -0.943787 2.547852 -1.456669 + 34 1 0 0.981717 1.600791 -1.456134 + 35 1 0 -1.016579 1.869522 2.335922 + 36 1 0 -2.894731 3.026562 1.261026 + 37 1 0 -0.923953 2.717738 -2.529089 + 38 16 0 1.468516 0.892706 1.385378 + 39 6 0 -3.202717 3.670609 -1.377694 + 40 1 0 -4.117636 3.573540 -0.788826 + 41 1 0 -2.991524 4.739844 -1.488901 + 42 1 0 -3.390775 3.268328 -2.376200 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2627159 0.1132058 0.1011021 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.8835499577 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.8465250353 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.8411111313 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.20D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 9.04D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999971 0.007595 0.000046 -0.000519 Ang= 0.87 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37871427. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.12D-14 for 858. + Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 1084 434. + Iteration 1 A^-1*A deviation from unit magnitude is 1.10D-14 for 858. + Iteration 1 A^-1*A deviation from orthogonality is 1.18D-14 for 2859 2535. + Error on total polarization charges = 0.06428 + SCF Done: E(RwB97XD) = -8316.25188581 A.U. after 15 cycles + NFock= 15 Conv=0.27D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000016593 -0.000010120 0.000011996 + 2 6 0.000000923 -0.000010924 0.000008062 + 3 6 -0.000005413 0.000038810 0.000008324 + 4 6 -0.000023597 -0.000077305 0.000014598 + 5 6 0.000023449 0.000003448 -0.000010298 + 6 6 0.000008918 0.000000776 0.000058586 + 7 1 0.000001857 0.000002952 0.000001995 + 8 1 0.000002971 0.000002461 0.000000420 + 9 1 0.000009439 0.000005322 0.000000743 + 10 1 0.000003907 -0.000008350 -0.000015889 + 11 53 -0.000011580 -0.000003757 -0.000059021 + 12 6 -0.000012580 0.000044255 0.000064893 + 13 8 -0.000004953 0.000001357 0.000019234 + 14 8 -0.000002583 -0.000070391 -0.000084214 + 15 6 -0.000003428 -0.000029702 -0.000019503 + 16 6 0.000007482 0.000035672 -0.000035076 + 17 6 -0.000004049 0.000002432 0.000002021 + 18 6 0.000006377 -0.000003353 0.000002476 + 19 6 -0.000002176 -0.000000276 -0.000006873 + 20 6 0.000000035 0.000001464 -0.000000165 + 21 1 -0.000002766 -0.000002142 0.000001580 + 22 6 -0.000002304 0.000001964 -0.000002494 + 23 1 0.000002099 -0.000001166 0.000005025 + 24 6 0.000002695 -0.000001821 0.000000590 + 25 1 0.000000135 0.000001791 -0.000001939 + 26 1 0.000001029 -0.000000300 0.000000274 + 27 1 0.000000224 0.000000644 -0.000001226 + 28 6 0.000049890 -0.000060290 0.000020671 + 29 6 0.000031388 0.000037876 -0.000029491 + 30 6 -0.000096099 -0.000019526 -0.000035026 + 31 6 -0.000009857 -0.000032210 0.000025042 + 32 6 0.000075949 0.000159440 -0.000083716 + 33 6 -0.000035282 0.000008197 0.000011847 + 34 1 -0.000000915 0.000006141 0.000002154 + 35 1 0.000020488 0.000008451 -0.000009287 + 36 1 0.000002088 0.000022705 0.000019594 + 37 1 0.000008520 0.000012974 0.000014388 + 38 16 -0.000001709 0.000010875 0.000060350 + 39 6 0.000034904 0.000080142 0.000108559 + 40 1 -0.000032665 -0.000044075 -0.000023910 + 41 1 0.000003927 -0.000052940 -0.000015853 + 42 1 -0.000030149 -0.000061501 -0.000029441 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000159440 RMS 0.000033292 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000389654 RMS 0.000059668 + Search for a local minimum. + Step number 98 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 17 63 67 66 64 + 69 70 71 72 73 + 74 75 76 77 78 + 79 80 81 82 83 + 84 85 86 87 88 + 89 90 91 92 93 + 94 95 97 98 + DE= -7.80D-06 DEPred=-2.89D-06 R= 2.69D+00 + TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 8.4090D-02 6.7460D-01 + Trust test= 2.69D+00 RLast= 2.25D-01 DXMaxT set to 8.41D-02 + ITU= 1 -1 1 -1 -1 0 1 -1 1 -1 -1 0 1 0 -1 1 1 1 -1 1 + ITU= -1 1 -1 -1 1 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 -1 + ITU= 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 -1 + ITU= 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 1 + ITU= 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00007 0.00394 0.00470 0.00596 0.01172 + Eigenvalues --- 0.01479 0.01537 0.01612 0.01705 0.01745 + Eigenvalues --- 0.01766 0.01825 0.01829 0.01884 0.02128 + Eigenvalues --- 0.02193 0.02235 0.02300 0.02368 0.02407 + Eigenvalues --- 0.02473 0.02550 0.02551 0.02681 0.02688 + Eigenvalues --- 0.02732 0.02763 0.02807 0.02898 0.02905 + Eigenvalues --- 0.02970 0.03105 0.03233 0.04919 0.05688 + Eigenvalues --- 0.05842 0.06804 0.10337 0.10567 0.10701 + Eigenvalues --- 0.11121 0.11209 0.11289 0.11467 0.11602 + Eigenvalues --- 0.11739 0.11819 0.12149 0.12229 0.12239 + Eigenvalues --- 0.12289 0.12469 0.12540 0.12622 0.14310 + Eigenvalues --- 0.14536 0.15039 0.15806 0.17066 0.18529 + Eigenvalues --- 0.18726 0.18862 0.19032 0.19266 0.19345 + Eigenvalues --- 0.19458 0.19496 0.19616 0.19908 0.20804 + Eigenvalues --- 0.21175 0.21873 0.22553 0.24359 0.25851 + Eigenvalues --- 0.27138 0.28244 0.29269 0.30629 0.31653 + Eigenvalues --- 0.32657 0.33583 0.34171 0.34299 0.34834 + Eigenvalues --- 0.35799 0.36026 0.36078 0.36083 0.36110 + Eigenvalues --- 0.36181 0.36219 0.36258 0.36285 0.36325 + Eigenvalues --- 0.36460 0.36551 0.37059 0.38472 0.40045 + Eigenvalues --- 0.42232 0.42280 0.42546 0.42602 0.43346 + Eigenvalues --- 0.46760 0.47396 0.47586 0.47877 0.47882 + Eigenvalues --- 0.48048 0.49958 0.51637 0.51733 0.53143 + Eigenvalues --- 0.54612 0.56065 0.74154 0.82370 2.88320 + Eigenvalue 1 is 7.25D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42036 -0.41537 -0.40760 -0.40627 -0.40127 + D93 D76 D36 D37 D89 + 1 -0.39351 0.01932 -0.01739 -0.01734 -0.01684 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 + RFO step: Lambda=-4.75379640D-06. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + DIIS inversion failure, remove point 3. + RFO-DIIS uses 2 points instead of 10 + EnCoef did 100 forward-backward iterations + DidBck=T Rises=T RFO-DIIS coefs: 0.04660 0.95340 0.00000 0.00000 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.02331164 RMS(Int)= 0.00065147 + Iteration 2 RMS(Cart)= 0.00067757 RMS(Int)= 0.00000053 + Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000002 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62792 0.00001 -0.00004 -0.00000 -0.00004 2.62788 + R2 2.62677 0.00002 0.00001 0.00000 0.00001 2.62679 + R3 2.04941 -0.00000 -0.00001 -0.00000 -0.00001 2.04941 + R4 2.62485 0.00001 0.00002 0.00000 0.00002 2.62487 + R5 2.04977 -0.00000 -0.00002 -0.00000 -0.00002 2.04975 + R6 2.63732 -0.00001 -0.00008 -0.00000 -0.00008 2.63724 + R7 2.04866 -0.00001 -0.00003 -0.00000 -0.00003 2.04864 + R8 2.63222 0.00002 0.00001 -0.00000 0.00001 2.63224 + R9 2.89766 0.00001 -0.00005 -0.00000 -0.00005 2.89761 + R10 2.62492 0.00004 -0.00003 -0.00000 -0.00003 2.62489 + R11 4.06192 0.00006 0.00051 -0.00000 0.00051 4.06243 + R12 2.04631 0.00001 0.00005 -0.00000 0.00005 2.04636 + R13 4.02972 0.00006 0.00071 0.00002 0.00074 4.03045 + R14 2.37375 -0.00002 0.00003 -0.00000 0.00003 2.37378 + R15 2.34833 -0.00004 -0.00007 -0.00000 -0.00007 2.34826 + R16 2.53332 0.00009 0.00022 0.00001 0.00023 2.53355 + R17 2.83356 0.00000 -0.00011 -0.00000 -0.00011 2.83345 + R18 3.41219 0.00006 0.00035 0.00002 0.00037 3.41256 + R19 2.64426 -0.00000 0.00005 0.00000 0.00005 2.64431 + R20 2.64156 0.00000 0.00016 0.00000 0.00016 2.64172 + R21 2.62527 0.00000 0.00006 0.00000 0.00006 2.62533 + R22 2.05010 0.00000 -0.00005 -0.00000 -0.00005 2.05005 + R23 2.62939 -0.00000 -0.00008 -0.00000 -0.00008 2.62931 + R24 2.04938 -0.00000 -0.00002 -0.00000 -0.00002 2.04936 + R25 2.63197 0.00000 -0.00007 -0.00000 -0.00007 2.63189 + R26 2.05021 0.00000 0.00001 0.00000 0.00001 2.05022 + R27 2.62775 -0.00000 0.00005 0.00000 0.00005 2.62780 + R28 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 + R29 2.04980 0.00000 -0.00000 0.00000 -0.00000 2.04980 + R30 2.63282 -0.00002 0.00073 0.00000 0.00073 2.63355 + R31 2.62517 0.00005 -0.00075 -0.00000 -0.00075 2.62442 + R32 2.04949 -0.00000 -0.00001 0.00000 -0.00001 2.04948 + R33 2.63475 0.00001 -0.00073 0.00000 -0.00073 2.63402 + R34 3.36543 0.00001 0.00016 0.00001 0.00017 3.36560 + R35 2.62516 -0.00003 0.00077 0.00000 0.00077 2.62593 + R36 2.05009 -0.00001 0.00003 0.00000 0.00004 2.05013 + R37 2.63632 0.00003 -0.00069 -0.00000 -0.00069 2.63563 + R38 2.05186 0.00001 -0.00004 0.00000 -0.00004 2.05182 + R39 2.63816 -0.00002 0.00078 0.00000 0.00079 2.63895 + R40 2.84340 -0.00003 -0.00001 -0.00001 -0.00002 2.84339 + R41 2.05219 -0.00001 0.00007 0.00000 0.00007 2.05227 + R42 2.06427 0.00003 -0.00013 0.00000 -0.00012 2.06415 + R43 2.07029 -0.00005 -0.00043 -0.00001 -0.00044 2.06985 + R44 2.06509 0.00003 0.00056 0.00001 0.00057 2.06566 + A1 2.09116 0.00001 -0.00001 -0.00000 -0.00001 2.09115 + A2 2.10437 -0.00000 0.00004 0.00000 0.00004 2.10441 + A3 2.08765 -0.00001 -0.00003 0.00000 -0.00003 2.08762 + A4 2.09363 0.00000 0.00001 -0.00000 0.00001 2.09363 + A5 2.09597 -0.00000 0.00003 0.00000 0.00003 2.09600 + A6 2.09353 -0.00000 -0.00004 0.00000 -0.00004 2.09349 + A7 2.11988 -0.00001 0.00002 0.00000 0.00002 2.11990 + A8 2.10773 0.00001 0.00003 0.00001 0.00004 2.10777 + A9 2.05554 -0.00000 -0.00005 -0.00001 -0.00006 2.05549 + A10 2.04598 0.00003 -0.00003 -0.00000 -0.00003 2.04595 + A11 2.08730 0.00003 0.00001 0.00000 0.00001 2.08731 + A12 2.14888 -0.00006 0.00012 0.00000 0.00012 2.14900 + A13 2.13489 -0.00003 0.00003 0.00000 0.00003 2.13492 + A14 2.11152 -0.00001 0.00008 0.00001 0.00009 2.11161 + A15 2.03676 0.00004 -0.00010 -0.00001 -0.00011 2.03665 + A16 2.07996 -0.00000 -0.00002 0.00000 -0.00002 2.07995 + A17 2.09719 0.00002 -0.00004 -0.00000 -0.00005 2.09715 + A18 2.10599 -0.00001 0.00006 0.00000 0.00006 2.10605 + A19 2.05160 0.00012 -0.00090 -0.00006 -0.00096 2.05064 + A20 2.00516 -0.00006 0.00011 0.00001 0.00011 2.00527 + A21 2.04367 0.00011 0.00002 -0.00000 0.00002 2.04369 + A22 2.23400 -0.00005 -0.00012 -0.00000 -0.00013 2.23388 + A23 2.20658 0.00039 -0.00175 -0.00008 -0.00183 2.20475 + A24 2.01686 -0.00009 0.00056 0.00001 0.00056 2.01742 + A25 2.30747 0.00021 -0.00119 -0.00002 -0.00121 2.30626 + A26 1.95881 -0.00012 0.00064 0.00001 0.00065 1.95946 + A27 2.11446 0.00001 0.00030 0.00001 0.00031 2.11477 + A28 2.09953 -0.00001 -0.00006 -0.00001 -0.00007 2.09946 + A29 2.06893 -0.00000 -0.00024 -0.00000 -0.00024 2.06869 + A30 2.10647 0.00000 0.00012 0.00000 0.00012 2.10659 + A31 2.08758 -0.00000 0.00009 0.00000 0.00009 2.08767 + A32 2.08909 0.00000 -0.00020 -0.00000 -0.00021 2.08888 + A33 2.10761 0.00000 0.00012 0.00000 0.00013 2.10774 + A34 2.08022 0.00000 0.00005 -0.00000 0.00004 2.08026 + A35 2.09533 -0.00000 -0.00017 0.00000 -0.00017 2.09516 + A36 2.09946 -0.00000 0.00005 0.00000 0.00005 2.09951 + A37 2.08801 0.00000 -0.00008 -0.00000 -0.00008 2.08793 + A38 2.09572 -0.00000 0.00003 -0.00000 0.00003 2.09575 + A39 2.09808 0.00000 0.00005 0.00000 0.00005 2.09813 + A40 2.08835 -0.00000 -0.00007 -0.00000 -0.00007 2.08828 + A41 2.09673 -0.00000 0.00002 0.00000 0.00002 2.09675 + A42 2.08568 -0.00000 -0.00010 -0.00000 -0.00010 2.08558 + A43 2.09803 0.00000 0.00005 0.00000 0.00005 2.09808 + A44 2.09946 0.00000 0.00004 0.00000 0.00004 2.09950 + A45 2.09336 0.00000 -0.00001 0.00000 -0.00000 2.09335 + A46 2.09834 0.00000 0.00001 0.00000 0.00001 2.09834 + A47 2.09125 -0.00000 0.00001 -0.00000 0.00001 2.09126 + A48 2.08211 -0.00000 0.00005 0.00000 0.00005 2.08216 + A49 2.15157 -0.00003 -0.00098 -0.00002 -0.00100 2.15058 + A50 2.04872 0.00003 0.00088 0.00002 0.00090 2.04962 + A51 2.09700 0.00001 -0.00000 -0.00000 -0.00000 2.09700 + A52 2.09802 -0.00003 0.00005 0.00000 0.00006 2.09807 + A53 2.08790 0.00002 -0.00005 0.00000 -0.00005 2.08786 + A54 2.11646 -0.00000 -0.00006 0.00000 -0.00006 2.11639 + A55 2.07901 0.00000 -0.00003 0.00000 -0.00003 2.07898 + A56 2.08743 -0.00000 0.00010 -0.00000 0.00010 2.08752 + A57 2.05711 0.00000 0.00007 0.00000 0.00007 2.05718 + A58 2.11613 -0.00012 0.00127 -0.00002 0.00126 2.11739 + A59 2.10986 0.00012 -0.00130 0.00002 -0.00128 2.10858 + A60 2.12007 -0.00001 -0.00005 -0.00000 -0.00005 2.12002 + A61 2.07765 0.00001 0.00016 0.00000 0.00017 2.07782 + A62 2.08546 0.00000 -0.00012 -0.00000 -0.00012 2.08534 + A63 1.84015 0.00010 -0.00113 -0.00003 -0.00116 1.83899 + A64 1.94176 -0.00002 -0.00011 -0.00001 -0.00011 1.94164 + A65 1.93277 0.00000 0.00098 0.00000 0.00098 1.93375 + A66 1.94102 -0.00003 -0.00105 -0.00000 -0.00105 1.93998 + A67 1.87854 0.00003 0.00199 0.00002 0.00201 1.88054 + A68 1.89201 -0.00003 -0.00123 -0.00002 -0.00125 1.89075 + A69 1.87518 0.00004 -0.00055 0.00001 -0.00054 1.87464 + D1 0.01976 0.00001 -0.00037 -0.00001 -0.00037 0.01938 + D2 -3.13348 -0.00000 -0.00001 -0.00000 -0.00001 -3.13349 + D3 -3.12547 0.00001 -0.00030 0.00000 -0.00029 -3.12576 + D4 0.00448 0.00000 0.00006 0.00001 0.00007 0.00455 + D5 -0.00238 0.00000 0.00007 0.00003 0.00009 -0.00229 + D6 3.12967 0.00001 -0.00024 0.00001 -0.00023 3.12944 + D7 -3.14038 0.00000 -0.00000 0.00002 0.00002 -3.14036 + D8 -0.00833 0.00001 -0.00031 0.00000 -0.00030 -0.00863 + D9 -0.00395 -0.00000 0.00054 -0.00001 0.00053 -0.00342 + D10 3.12947 -0.00001 0.00038 0.00000 0.00038 3.12985 + D11 -3.13391 0.00001 0.00018 -0.00001 0.00016 -3.13375 + D12 -0.00049 -0.00000 0.00002 -0.00001 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-0.59067 0.00013 0.00226 0.00014 0.00240 -0.58827 + D31 -0.41986 -0.00011 -0.00709 -0.00034 -0.00743 -0.42729 + D32 -3.08045 -0.00028 0.00076 0.00002 0.00077 -3.07968 + D33 0.07341 -0.00022 0.00051 0.00002 0.00054 0.07394 + D34 2.26603 0.00004 0.00648 0.00010 0.00658 2.27261 + D35 -0.85016 0.00003 0.00637 0.00010 0.00647 -0.84369 + D36 -0.88538 -0.00000 0.00667 0.00009 0.00676 -0.87862 + D37 2.28162 -0.00001 0.00655 0.00009 0.00664 2.28826 + D38 -0.90214 -0.00031 -0.00181 -0.00001 -0.00182 -0.90396 + D39 2.25141 -0.00025 -0.00205 -0.00000 -0.00206 2.24936 + D40 -3.09745 -0.00001 -0.00013 0.00000 -0.00012 -3.09757 + D41 0.03390 -0.00000 0.00001 0.00001 0.00002 0.03392 + D42 0.01917 -0.00000 -0.00001 0.00000 -0.00001 0.01916 + D43 -3.13266 0.00001 0.00013 0.00000 0.00013 -3.13253 + D44 3.10270 0.00001 -0.00012 -0.00000 -0.00013 3.10257 + D45 -0.04606 0.00000 -0.00053 -0.00000 -0.00053 -0.04660 + D46 -0.01415 -0.00000 -0.00024 -0.00000 -0.00025 -0.01439 + D47 3.12028 -0.00000 -0.00065 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1.390572 3.394084 0.000000 + 25 H 2.462873 3.389585 4.945817 2.152059 0.000000 + 26 H 4.947859 1.084926 2.471032 2.150717 4.290153 + 27 H 4.287919 2.152197 4.291519 1.084705 2.482301 + 28 C 3.565698 6.544049 5.807595 6.589064 5.957897 + 29 C 3.580425 6.414537 5.538912 6.546861 6.038508 + 30 C 4.788852 7.667756 6.709122 7.800953 7.209412 + 31 C 5.730741 8.824586 7.884832 8.897805 8.145853 + 32 C 5.750496 8.940871 8.093027 8.953403 8.114465 + 33 C 4.769039 7.873128 7.132121 7.866363 7.077274 + 34 H 3.015547 5.780384 5.184862 5.807629 5.263906 + 35 H 5.234968 7.869767 6.853753 8.057265 7.565950 + 36 H 6.699903 9.780861 8.794600 9.862883 9.088857 + 37 H 5.176246 8.200165 7.560226 8.143507 7.310906 + 38 S 2.897143 5.038883 4.176355 5.288238 5.135040 + 39 C 7.095106 10.350059 9.517823 10.321481 9.379029 + 40 H 7.875145 11.079170 10.131978 11.106790 10.211824 + 41 H 7.203169 10.674746 10.043195 10.505040 9.356891 + 42 H 7.477661 10.548413 9.657954 10.573113 9.726072 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482396 0.000000 + 28 C 7.525986 7.593945 0.000000 + 29 C 7.377360 7.581010 1.393615 0.000000 + 30 C 8.611874 8.822107 2.405456 1.393862 0.000000 + 31 C 9.789239 9.905708 2.773810 2.412343 1.389581 + 32 C 9.922059 9.940445 2.429750 2.813492 2.426439 + 33 C 8.853066 8.840203 1.388783 2.408904 2.768999 + 34 H 6.754434 6.793819 1.084540 2.154100 3.392226 + 35 H 8.769303 9.067981 3.392327 2.154442 1.084882 + 36 H 10.733795 10.866009 3.859491 3.390108 2.139665 + 37 H 9.165165 9.071936 2.138429 3.387191 3.854926 + 38 S 5.955853 6.329837 2.798861 1.780998 2.720720 + 39 C 11.332563 11.283915 3.807751 4.318127 3.809834 + 40 H 12.047287 12.090811 4.573044 4.826418 4.034128 + 41 H 11.693945 11.414248 4.238152 4.814561 4.360266 + 42 H 11.497435 11.535479 4.086282 4.820279 4.516932 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394715 0.000000 + 33 C 2.390850 1.396471 0.000000 + 34 H 3.858296 3.406717 2.145449 0.000000 + 35 H 2.144372 3.402689 3.853534 4.294832 0.000000 + 36 H 1.085779 2.149520 3.379690 4.943991 2.454232 + 37 H 3.378826 2.149953 1.086014 2.455467 4.939391 + 38 S 4.027407 4.592568 4.078224 2.967787 2.835336 + 39 C 2.528004 1.504655 2.523237 4.668141 4.671390 + 40 H 2.655184 2.156005 3.411686 5.518708 4.708016 + 41 H 3.130414 2.152667 2.964830 5.027181 5.213929 + 42 H 3.345141 2.155426 2.733471 4.790704 5.435446 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283092 0.000000 + 38 S 4.859492 4.936837 0.000000 + 39 C 2.734729 2.723895 6.096988 0.000000 + 40 H 2.423961 3.752873 6.565528 1.092301 0.000000 + 41 H 3.301279 3.009454 6.558181 1.095319 1.766983 + 42 H 3.647310 2.575623 6.585427 1.093100 1.771742 + 41 42 + 41 H 0.000000 + 42 H 1.763810 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.916930 -1.059729 3.057340 + 2 6 0 -3.227013 -0.643751 2.846516 + 3 6 0 -3.724025 -0.545847 1.553156 + 4 6 0 -2.934488 -0.853275 0.444227 + 5 6 0 -1.615151 -1.229056 0.685813 + 6 6 0 -1.101891 -1.354050 1.970471 + 7 1 0 -1.523160 -1.153776 4.063440 + 8 1 0 -3.864613 -0.405682 3.691098 + 9 1 0 -4.746570 -0.233397 1.374183 + 10 1 0 -0.077415 -1.667604 2.127865 + 11 53 0 -0.265172 -1.635210 -0.937146 + 12 6 0 -3.554169 -0.824159 -0.958022 + 13 8 0 -2.945969 -1.507123 -1.819167 + 14 8 0 -4.596811 -0.163697 -1.102440 + 15 6 0 1.786156 -1.118961 -0.664229 + 16 6 0 2.266059 -0.186564 0.171115 + 17 6 0 3.747493 0.036689 0.110252 + 18 6 0 4.281379 1.324289 -0.012686 + 19 6 0 4.626332 -1.049882 0.145499 + 20 6 0 5.653117 1.516003 -0.120560 + 21 1 0 3.615954 2.180832 -0.033298 + 22 6 0 6.000514 -0.857386 0.043151 + 23 1 0 4.225425 -2.050864 0.261225 + 24 6 0 6.519194 0.425658 -0.092710 + 25 1 0 6.047480 2.521058 -0.227386 + 26 1 0 6.666357 -1.713286 0.077131 + 27 1 0 7.590452 0.577414 -0.169919 + 28 6 0 0.148755 1.938977 -0.829688 + 29 6 0 0.119895 1.657142 0.534827 + 30 6 0 -0.984816 2.049045 1.289067 + 31 6 0 -2.045243 2.710682 0.681889 + 32 6 0 -2.040865 2.982350 -0.686105 + 33 6 0 -0.927036 2.582456 -1.427455 + 34 1 0 0.999657 1.638637 -1.431343 + 35 1 0 -1.031857 1.819401 2.348321 + 36 1 0 -2.902233 2.998593 1.283214 + 37 1 0 -0.897984 2.776983 -2.495510 + 38 16 0 1.464626 0.869691 1.397134 + 39 6 0 -3.190373 3.694811 -1.345664 + 40 1 0 -4.088973 3.654679 -0.725962 + 41 1 0 -2.948465 4.749565 -1.515072 + 42 1 0 -3.423097 3.252430 -2.317777 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2624523 0.1131864 0.1011954 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.8480745150 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.8110838313 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.8056701800 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.98D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999972 -0.007514 -0.000052 0.000502 Ang= -0.86 deg. + ExpMin= 4.05D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37978092. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.24D-14 for 565. + Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 2464 127. + Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 565. + Iteration 1 A^-1*A deviation from orthogonality is 4.66D-14 for 3050 2545. + Error on total polarization charges = 0.06431 + SCF Done: E(RwB97XD) = -8316.25187814 A.U. after 15 cycles + NFock= 15 Conv=0.23D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000766 0.000003192 0.000006477 + 2 6 0.000000986 0.000002373 0.000005967 + 3 6 0.000000663 0.000001548 0.000004592 + 4 6 -0.000000576 -0.000003249 0.000003951 + 5 6 0.000000672 -0.000002245 0.000005092 + 6 6 0.000000815 0.000001811 0.000006654 + 7 1 0.000001312 0.000005128 0.000007730 + 8 1 0.000001127 0.000004752 0.000006511 + 9 1 0.000000639 0.000000301 0.000004289 + 10 1 0.000000912 0.000001105 0.000006519 + 11 53 0.000000658 -0.000004752 0.000000903 + 12 6 0.000000699 -0.000003687 0.000004242 + 13 8 -0.000000223 -0.000007277 0.000002409 + 14 8 -0.000000023 -0.000002610 0.000001310 + 15 6 0.000000606 -0.000004417 0.000003053 + 16 6 0.000000800 0.000000294 -0.000000554 + 17 6 0.000000092 -0.000000564 -0.000000317 + 18 6 -0.000000368 0.000000838 -0.000002356 + 19 6 0.000000122 -0.000000916 0.000001492 + 20 6 -0.000000437 0.000001241 -0.000003286 + 21 1 -0.000000796 0.000001704 -0.000003992 + 22 6 0.000000157 -0.000000689 0.000000721 + 23 1 0.000000658 -0.000002071 0.000003985 + 24 6 -0.000000222 0.000000194 -0.000001808 + 25 1 -0.000000793 0.000002092 -0.000005729 + 26 1 0.000000251 -0.000001513 0.000002370 + 27 1 -0.000000336 0.000000544 -0.000002482 + 28 6 0.000000097 -0.000000838 -0.000003453 + 29 6 -0.000000696 0.000001755 0.000000225 + 30 6 0.000000540 0.000004047 -0.000001011 + 31 6 -0.000000470 0.000003029 -0.000002323 + 32 6 -0.000000911 -0.000001532 -0.000006208 + 33 6 -0.000000625 -0.000001261 -0.000005109 + 34 1 -0.000000906 -0.000001604 -0.000003723 + 35 1 0.000000029 0.000004333 -0.000000158 + 36 1 -0.000000356 0.000003337 -0.000002862 + 37 1 -0.000001036 -0.000003752 -0.000006649 + 38 16 -0.000000026 0.000003203 -0.000000460 + 39 6 -0.000000874 -0.000000148 -0.000005914 + 40 1 0.000000071 0.000001085 -0.000005081 + 41 1 -0.000001525 0.000000837 -0.000008261 + 42 1 -0.000001475 -0.000005621 -0.000006756 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000008261 RMS 0.000003050 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000008993 RMS 0.000001641 + Search for a local minimum. + Step number 99 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + 72 73 74 75 76 + 77 78 79 80 81 + 82 83 84 85 86 + 87 88 89 90 91 + 92 93 94 95 96 + 97 98 99 + DE= 7.67D-06 DEPred=-2.89D-06 R=-2.65D+00 + Trust test=-2.65D+00 RLast= 2.14D-01 DXMaxT set to 5.00D-02 + ITU= -1 1 -1 1 -1 -1 0 1 -1 1 -1 -1 0 1 0 -1 1 1 1 -1 + ITU= 1 -1 1 -1 -1 1 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 1 + ITU= -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 1 + ITU= -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 -1 + ITU= 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00008 0.00433 0.00498 0.00597 0.01226 + Eigenvalues --- 0.01413 0.01608 0.01694 0.01696 0.01741 + Eigenvalues --- 0.01771 0.01806 0.01841 0.01887 0.02117 + Eigenvalues --- 0.02177 0.02248 0.02308 0.02374 0.02422 + Eigenvalues --- 0.02452 0.02547 0.02553 0.02575 0.02679 + Eigenvalues --- 0.02735 0.02758 0.02806 0.02859 0.02907 + Eigenvalues --- 0.02958 0.02989 0.03265 0.04865 0.05685 + Eigenvalues --- 0.05800 0.06974 0.10548 0.10695 0.10722 + Eigenvalues --- 0.11136 0.11207 0.11304 0.11579 0.11652 + Eigenvalues --- 0.11738 0.11998 0.12156 0.12230 0.12247 + Eigenvalues --- 0.12433 0.12474 0.12602 0.12674 0.14211 + Eigenvalues --- 0.14704 0.14883 0.15871 0.17064 0.18415 + Eigenvalues --- 0.18688 0.18771 0.18941 0.19253 0.19366 + Eigenvalues --- 0.19476 0.19501 0.19664 0.19902 0.20717 + Eigenvalues --- 0.21188 0.21769 0.22816 0.24495 0.26150 + Eigenvalues --- 0.27049 0.28362 0.29296 0.31066 0.31849 + Eigenvalues --- 0.32685 0.33521 0.34189 0.34675 0.35151 + Eigenvalues --- 0.35823 0.36013 0.36075 0.36101 0.36115 + Eigenvalues --- 0.36163 0.36246 0.36269 0.36300 0.36404 + Eigenvalues --- 0.36468 0.36639 0.37126 0.38942 0.40805 + Eigenvalues --- 0.42302 0.42350 0.42528 0.42634 0.43302 + Eigenvalues --- 0.46446 0.47464 0.47750 0.47881 0.48020 + Eigenvalues --- 0.48075 0.49923 0.51702 0.51819 0.52490 + Eigenvalues --- 0.54946 0.56046 0.75793 0.82531 2.50474 + Eigenvalue 1 is 8.10D-05 Eigenvector: + D91 D92 D90 D94 D95 + 1 -0.42053 -0.41507 -0.40761 -0.40552 -0.40005 + D93 D76 D77 D31 D37 + 1 -0.39259 0.03288 0.02750 0.02183 -0.01973 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 + RFO step: Lambda=-4.64696433D-08. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + RFO-DIIS uses 3 points instead of 10 + DidBck=T Rises=T RFO-DIIS coefs: 0.29508 -0.00488 0.70980 0.00000 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00080055 RMS(Int)= 0.00000121 + Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62788 -0.00000 -0.00000 -0.00000 -0.00000 2.62788 + R2 2.62679 0.00000 -0.00000 0.00000 -0.00000 2.62678 + R3 2.04941 -0.00000 -0.00000 0.00000 0.00000 2.04941 + R4 2.62487 0.00000 0.00000 0.00000 0.00000 2.62487 + R5 2.04975 -0.00000 -0.00000 0.00000 -0.00000 2.04975 + R6 2.63724 -0.00000 -0.00000 -0.00000 -0.00000 2.63724 + R7 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 + R8 2.63224 0.00000 0.00000 0.00000 0.00000 2.63224 + R9 2.89761 0.00000 -0.00000 -0.00000 -0.00000 2.89761 + R10 2.62489 0.00000 0.00000 -0.00000 -0.00000 2.62489 + R11 4.06243 0.00000 0.00002 -0.00000 0.00002 4.06245 + R12 2.04636 -0.00000 0.00000 -0.00000 0.00000 2.04636 + R13 4.03045 0.00000 0.00001 -0.00000 0.00001 4.03046 + R14 2.37378 0.00000 0.00000 -0.00000 0.00000 2.37378 + R15 2.34826 0.00000 -0.00000 0.00000 0.00000 2.34826 + R16 2.53355 -0.00000 0.00000 -0.00000 0.00000 2.53355 + R17 2.83345 -0.00000 -0.00000 -0.00000 -0.00000 2.83345 + R18 3.41256 0.00000 0.00000 0.00000 0.00000 3.41256 + R19 2.64431 0.00000 0.00000 -0.00000 0.00000 2.64431 + R20 2.64172 0.00000 0.00000 -0.00000 0.00000 2.64173 + R21 2.62533 -0.00000 0.00000 -0.00000 0.00000 2.62533 + R22 2.05005 0.00000 -0.00000 0.00000 -0.00000 2.05005 + R23 2.62931 0.00000 -0.00000 0.00000 -0.00000 2.62930 + R24 2.04936 0.00000 -0.00000 0.00000 -0.00000 2.04936 + R25 2.63189 0.00000 -0.00000 0.00000 -0.00000 2.63189 + R26 2.05022 0.00000 0.00000 -0.00000 0.00000 2.05022 + R27 2.62780 0.00000 0.00000 -0.00000 0.00000 2.62780 + R28 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 + R29 2.04980 0.00000 -0.00000 -0.00000 -0.00000 2.04980 + R30 2.63355 0.00000 0.00003 0.00000 0.00003 2.63358 + R31 2.62442 0.00000 -0.00003 -0.00000 -0.00003 2.62439 + R32 2.04948 -0.00000 -0.00000 0.00000 -0.00000 2.04948 + R33 2.63402 -0.00000 -0.00003 0.00000 -0.00003 2.63399 + R34 3.36560 -0.00000 0.00000 0.00000 0.00000 3.36560 + R35 2.62593 -0.00000 0.00003 0.00000 0.00003 2.62596 + R36 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 + R37 2.63563 -0.00000 -0.00003 -0.00000 -0.00003 2.63560 + R38 2.05182 -0.00000 -0.00000 -0.00000 -0.00000 2.05182 + R39 2.63895 0.00000 0.00003 0.00000 0.00003 2.63898 + R40 2.84339 -0.00000 0.00000 -0.00000 0.00000 2.84339 + R41 2.05227 -0.00000 0.00000 0.00000 0.00000 2.05227 + R42 2.06415 -0.00000 -0.00001 -0.00000 -0.00001 2.06414 + R43 2.06985 0.00000 -0.00001 0.00000 -0.00001 2.06984 + R44 2.06566 0.00000 0.00002 0.00000 0.00002 2.06568 + A1 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 + A2 2.10441 -0.00000 0.00000 -0.00000 0.00000 2.10441 + A3 2.08762 -0.00000 -0.00000 0.00000 -0.00000 2.08762 + A4 2.09363 0.00000 0.00000 -0.00000 0.00000 2.09364 + A5 2.09600 -0.00000 0.00000 0.00000 0.00000 2.09600 + A6 2.09349 -0.00000 -0.00000 0.00000 -0.00000 2.09349 + A7 2.11990 -0.00000 -0.00000 0.00000 -0.00000 2.11990 + A8 2.10777 0.00000 -0.00000 0.00000 -0.00000 2.10776 + A9 2.05549 0.00000 0.00000 -0.00000 0.00000 2.05549 + A10 2.04595 0.00000 -0.00000 0.00000 -0.00000 2.04595 + A11 2.08731 -0.00000 -0.00000 0.00000 -0.00000 2.08731 + A12 2.14900 -0.00000 0.00000 0.00000 0.00000 2.14900 + A13 2.13492 -0.00000 0.00000 -0.00000 0.00000 2.13492 + A14 2.11161 -0.00000 -0.00000 0.00000 -0.00000 2.11160 + A15 2.03665 0.00000 0.00000 -0.00000 0.00000 2.03665 + A16 2.07995 -0.00000 -0.00000 0.00000 -0.00000 2.07995 + A17 2.09715 -0.00000 0.00000 -0.00000 -0.00000 2.09714 + A18 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 + A19 2.05064 0.00000 0.00001 -0.00000 0.00001 2.05065 + A20 2.00527 -0.00000 0.00000 -0.00000 -0.00000 2.00527 + A21 2.04369 0.00000 0.00000 -0.00000 0.00000 2.04369 + A22 2.23388 -0.00000 -0.00000 0.00000 -0.00000 2.23388 + A23 2.20475 -0.00001 -0.00001 0.00000 -0.00001 2.20474 + A24 2.01742 0.00000 0.00002 -0.00000 0.00002 2.01743 + A25 2.30626 -0.00000 -0.00003 0.00000 -0.00003 2.30623 + A26 1.95946 -0.00000 0.00002 -0.00000 0.00001 1.95947 + A27 2.11477 -0.00000 0.00000 -0.00000 0.00000 2.11477 + A28 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 + A29 2.06869 0.00000 -0.00001 0.00000 -0.00001 2.06868 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11.581384 7.048952 + 27 H 9.158024 10.196936 12.128211 12.459693 8.313657 + 28 C 4.500218 6.025571 6.484379 5.791744 4.669933 + 29 C 3.552781 4.801507 5.485978 5.287901 3.692125 + 30 C 3.472668 4.271684 4.482220 4.400763 3.916761 + 31 C 4.367355 5.161918 4.699002 4.055179 5.013394 + 32 C 5.171692 6.319751 5.828434 4.680811 5.779133 + 33 C 5.203494 6.668625 6.615497 5.511100 5.606109 + 34 H 4.994867 6.660295 7.354297 6.663329 4.976182 + 35 H 3.196473 3.467513 3.844229 4.354162 3.621914 + 36 H 4.760236 5.184339 4.279718 3.722199 5.519742 + 37 H 6.087470 7.672608 7.563956 6.233475 6.465895 + 38 S 3.443971 4.486799 5.940551 6.308382 3.057783 + 39 C 6.391618 7.453441 6.530334 5.025351 7.107344 + 40 H 6.426438 7.256643 6.005364 4.469955 7.251296 + 41 H 7.268052 8.248090 7.386172 6.035729 7.918539 + 42 H 6.706444 7.982515 7.046659 5.244616 7.426006 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387591 0.000000 + 13 O 2.825092 1.256153 0.000000 + 14 O 4.577741 1.242646 2.245834 0.000000 + 15 C 2.132830 5.356518 4.886483 6.468889 0.000000 + 16 C 3.119922 5.962899 5.733254 6.980010 1.340699 + 17 C 4.471446 7.429408 7.135012 8.434276 2.404630 + 18 C 5.503166 8.179540 7.969640 9.067664 3.552543 + 19 C 5.043945 8.257659 7.836358 9.349223 2.954116 + 20 C 6.754531 9.536843 9.271964 10.432876 4.710895 + 21 H 5.517513 7.829138 7.736263 8.607440 3.825648 + 22 C 6.389426 9.607028 9.161321 10.681553 4.281291 + 23 H 4.666259 7.969520 7.486805 9.124262 2.770285 + 24 C 7.140604 10.187396 9.813556 11.177251 5.011424 + 25 H 7.591362 10.193895 9.982128 11.012389 5.621413 + 26 H 7.005761 10.311197 9.799741 11.430235 4.971799 + 27 H 8.197294 11.260002 10.866547 12.245265 6.067305 + 28 C 3.599838 4.622209 4.736402 5.197828 3.472720 + 29 C 3.626870 4.677959 4.995232 5.314306 3.452637 + 30 C 4.364145 4.461303 5.113716 4.863968 4.639924 + 31 C 4.967396 4.178364 4.985297 4.237112 5.581828 + 32 C 4.953556 4.105312 4.717799 4.074731 5.609527 + 33 C 4.297480 4.327762 4.577758 4.595249 4.652365 + 34 H 3.544644 5.199076 5.061402 5.889011 2.968561 + 35 H 4.828384 4.927181 5.664974 5.342571 5.064498 + 36 H 5.775245 4.478550 5.470197 4.307899 6.536530 + 37 H 4.722175 4.732017 4.796786 4.926876 5.073188 + 38 S 3.836030 5.796791 5.953657 6.637362 2.882229 + 39 C 6.093543 4.550047 5.228929 4.113920 6.957074 + 40 H 6.532281 4.519204 5.401179 3.873138 7.571201 + 41 H 6.948738 5.633727 6.262927 5.198563 7.587041 + 42 H 5.979415 4.296738 4.806989 3.808023 6.998206 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499397 0.000000 + 18 C 2.525467 1.399309 0.000000 + 19 C 2.513340 1.397941 2.404307 0.000000 + 20 C 3.802104 2.423440 1.389265 2.776479 0.000000 + 21 H 2.732872 2.152967 1.084841 3.389741 2.144676 + 22 C 3.796387 2.424868 2.778172 1.391368 2.404257 + 23 H 2.706086 2.146882 3.386712 1.084474 3.860906 + 24 C 4.305069 2.806215 2.412832 2.411824 1.392737 + 25 H 4.667888 3.402359 2.144169 3.861387 1.084929 + 26 H 4.658578 3.403422 3.863034 2.146270 3.390285 + 27 H 5.389729 3.890919 3.395956 3.396115 2.153289 + 28 C 3.162660 4.177579 4.257057 5.470985 5.565750 + 29 C 2.852620 3.995657 4.210441 5.271376 5.573605 + 30 C 4.100678 5.275760 5.472843 6.511242 6.806816 + 31 C 5.219371 6.405641 6.513809 7.677186 7.831650 + 32 C 5.415347 6.543314 6.570524 7.835844 7.852703 + 33 C 4.518672 5.540322 5.541673 6.819517 6.792686 + 34 H 2.739176 3.534440 3.588801 4.781808 4.835824 + 35 H 4.431699 5.570406 5.835231 6.715760 7.132795 + 36 H 6.171926 7.373406 7.489064 8.623451 8.795556 + 37 H 5.089638 5.989801 5.924357 7.220453 7.081190 + 38 S 1.805851 2.749822 3.182448 3.904914 4.501582 + 39 C 6.865654 7.977059 7.951175 9.264646 9.189796 + 40 H 7.480176 8.671880 8.717587 9.942592 9.991935 + 41 H 7.374896 8.347057 8.139098 9.682390 9.293419 + 42 H 7.098398 8.225534 8.270705 9.453781 9.499517 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862994 0.000000 + 23 H 4.285497 2.150086 0.000000 + 24 C 3.393075 1.390572 3.394083 0.000000 + 25 H 2.462867 3.389584 4.945815 2.152059 0.000000 + 26 H 4.947856 1.084926 2.471024 2.150717 4.290153 + 27 H 4.287917 2.152198 4.291517 1.084705 2.482303 + 28 C 3.565547 6.543887 5.807525 6.588870 5.957681 + 29 C 3.580312 6.414509 5.538936 6.546804 6.038403 + 30 C 4.788754 7.667772 6.709165 7.800944 7.209345 + 31 C 5.730644 8.824557 7.884843 8.897752 8.145754 + 32 C 5.750377 8.940740 8.092964 8.953247 8.114290 + 33 C 4.768885 7.872918 7.132009 7.866123 7.077024 + 34 H 3.015356 5.780144 5.184752 5.807347 5.263610 + 35 H 5.234903 7.869873 6.853857 8.057349 7.565960 + 36 H 6.699815 9.780865 8.794631 9.862864 9.088786 + 37 H 5.176082 8.199884 7.560074 8.143190 7.310592 + 38 S 2.897011 5.038952 4.176476 5.288259 5.134969 + 39 C 7.095010 10.349871 9.517685 10.321289 9.378859 + 40 H 7.874566 11.079268 10.132608 11.106523 10.211021 + 41 H 7.202353 10.673588 10.042220 10.503859 9.355807 + 42 H 7.478779 10.548829 9.657775 10.573937 9.727453 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482398 0.000000 + 28 C 7.525827 7.593735 0.000000 + 29 C 7.377345 7.580949 1.393630 0.000000 + 30 C 8.611908 8.822101 2.405457 1.393847 0.000000 + 31 C 9.789223 9.905652 2.773812 2.412342 1.389596 + 32 C 9.921928 9.940275 2.429748 2.813489 2.426438 + 33 C 8.852852 8.839940 1.388767 2.408902 2.769000 + 34 H 6.754195 6.793515 1.084539 2.154113 3.392224 + 35 H 8.769436 9.068078 3.392331 2.154431 1.084882 + 36 H 10.733816 10.865992 3.859491 3.390103 2.139676 + 37 H 9.164871 9.071583 2.138420 3.387195 3.854928 + 38 S 5.955944 6.329857 2.798854 1.780998 2.720727 + 39 C 11.332362 11.283707 3.807719 4.318125 3.809867 + 40 H 12.047509 12.090434 4.573293 4.826427 4.033861 + 41 H 11.692739 11.413002 4.237188 4.814640 4.361342 + 42 H 11.497718 11.536429 4.086848 4.820185 4.516271 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394701 0.000000 + 33 C 2.390851 1.396486 0.000000 + 34 H 3.858297 3.406718 2.145435 0.000000 + 35 H 2.144383 3.402684 3.853534 4.294834 0.000000 + 36 H 1.085778 2.149509 3.379694 4.943991 2.454241 + 37 H 3.378824 2.149965 1.086015 2.455458 4.939393 + 38 S 4.027423 4.592567 4.078207 2.967768 2.835358 + 39 C 2.528036 1.504656 2.523206 4.668098 4.671430 + 40 H 2.654743 2.156004 3.412037 5.519083 4.707613 + 41 H 3.131835 2.152690 2.963417 5.025695 5.215494 + 42 H 3.344306 2.155406 2.734389 4.791608 5.434480 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283094 0.000000 + 38 S 4.859509 4.936821 0.000000 + 39 C 2.734791 2.723831 6.096990 0.000000 + 40 H 2.423119 3.753438 6.565511 1.092297 0.000000 + 41 H 3.303644 3.006881 6.558325 1.095313 1.767018 + 42 H 3.645988 2.577427 6.585311 1.093110 1.771723 + 41 42 + 41 H 0.000000 + 42 H 1.763796 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.916966 -1.060510 3.057213 + 2 6 0 -3.227042 -0.644452 2.846504 + 3 6 0 -3.724052 -0.546179 1.553171 + 4 6 0 -2.934527 -0.853335 0.444159 + 5 6 0 -1.615200 -1.229220 0.685642 + 6 6 0 -1.101936 -1.354556 1.970264 + 7 1 0 -1.523194 -1.154832 4.063287 + 8 1 0 -3.864636 -0.406598 3.691151 + 9 1 0 -4.746587 -0.233649 1.374286 + 10 1 0 -0.077463 -1.668163 2.127574 + 11 53 0 -0.265240 -1.635005 -0.937441 + 12 6 0 -3.554202 -0.823787 -0.958083 + 13 8 0 -2.946056 -1.506568 -1.819413 + 14 8 0 -4.596788 -0.163200 -1.102326 + 15 6 0 1.786113 -1.118888 -0.664426 + 16 6 0 2.266036 -0.186667 0.171105 + 17 6 0 3.747471 0.036595 0.110290 + 18 6 0 4.281368 1.324235 -0.012188 + 19 6 0 4.626305 -1.049995 0.145121 + 20 6 0 5.653106 1.515978 -0.120016 + 21 1 0 3.615954 2.180794 -0.032471 + 22 6 0 6.000486 -0.857473 0.042810 + 23 1 0 4.225400 -2.051017 0.260503 + 24 6 0 6.519175 0.425617 -0.092587 + 25 1 0 6.047473 2.521071 -0.226478 + 26 1 0 6.666321 -1.713391 0.076464 + 27 1 0 7.590433 0.577392 -0.169761 + 28 6 0 0.148994 1.939286 -0.829333 + 29 6 0 0.119934 1.657022 0.535104 + 30 6 0 -0.984876 2.048679 1.289298 + 31 6 0 -2.045227 2.710515 0.682168 + 32 6 0 -2.040653 2.982600 -0.685728 + 33 6 0 -0.926699 2.582944 -1.427048 + 34 1 0 0.999993 1.639157 -1.430953 + 35 1 0 -1.032079 1.818694 2.348471 + 36 1 0 -2.902299 2.998241 1.283462 + 37 1 0 -0.897488 2.777828 -2.495035 + 38 16 0 1.464579 0.869333 1.397329 + 39 6 0 -3.190101 3.695105 -1.345346 + 40 1 0 -4.087872 3.657701 -0.724281 + 41 1 0 -2.946957 4.749088 -1.517717 + 42 1 0 -3.424842 3.250664 -2.316046 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2624480 0.1131863 0.1011965 + Basis read from rwf: (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.8447618509 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.8077715212 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.8023577889 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.98D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000094 0.000003 0.000012 Ang= -0.01 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37935408. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.21D-14 for 733. + Iteration 1 A*A^-1 deviation from orthogonality is 5.39D-15 for 2462 127. + Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 585. + Iteration 1 A^-1*A deviation from orthogonality is 3.55D-14 for 3048 2543. + Error on total polarization charges = 0.06431 + SCF Done: E(RwB97XD) = -8316.25187799 A.U. after 10 cycles + NFock= 10 Conv=0.73D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000983 0.000003214 0.000006730 + 2 6 0.000001107 0.000002863 0.000006203 + 3 6 0.000000843 0.000000622 0.000004585 + 4 6 0.000000123 -0.000002286 0.000003604 + 5 6 0.000000790 -0.000001455 0.000004887 + 6 6 0.000001060 0.000001197 0.000005303 + 7 1 0.000001245 0.000005176 0.000007808 + 8 1 0.000001111 0.000004794 0.000006684 + 9 1 0.000000506 0.000000276 0.000004212 + 10 1 0.000000412 0.000000759 0.000006073 + 11 53 -0.000000254 -0.000004421 0.000003958 + 12 6 0.000000135 -0.000004619 0.000002708 + 13 8 0.000000485 -0.000006636 0.000003193 + 14 8 0.000000289 -0.000004021 0.000001459 + 15 6 0.000000747 -0.000003404 0.000001953 + 16 6 0.000000511 -0.000000304 0.000000752 + 17 6 0.000000129 -0.000000398 -0.000000293 + 18 6 -0.000000380 0.000000853 -0.000002713 + 19 6 0.000000170 -0.000001137 0.000001801 + 20 6 -0.000000550 0.000001197 -0.000003608 + 21 1 -0.000000557 0.000001713 -0.000004230 + 22 6 0.000000118 -0.000000758 0.000000911 + 23 1 0.000000416 -0.000001965 0.000003900 + 24 6 -0.000000223 0.000000231 -0.000001807 + 25 1 -0.000000739 0.000002081 -0.000005793 + 26 1 0.000000278 -0.000001537 0.000002384 + 27 1 -0.000000333 0.000000521 -0.000002514 + 28 6 -0.000000998 -0.000000227 -0.000003936 + 29 6 -0.000000336 0.000001994 -0.000000759 + 30 6 0.000000738 0.000002964 -0.000001127 + 31 6 -0.000000748 0.000002843 -0.000003188 + 32 6 -0.000001490 -0.000000839 -0.000003880 + 33 6 -0.000000311 -0.000001423 -0.000005184 + 34 1 -0.000000551 -0.000002535 -0.000004196 + 35 1 0.000000216 0.000004902 0.000000401 + 36 1 -0.000000216 0.000003687 -0.000002682 + 37 1 -0.000001059 -0.000003486 -0.000006697 + 38 16 -0.000000102 0.000002518 0.000000355 + 39 6 -0.000000887 -0.000000900 -0.000006668 + 40 1 -0.000000530 0.000000318 -0.000005472 + 41 1 -0.000001142 0.000000391 -0.000008594 + 42 1 -0.000001005 -0.000002763 -0.000006524 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000008594 RMS 0.000002995 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000002652 RMS 0.000000475 + Search for a local minimum. + Step number 100 out of a maximum of 200 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 16 17 57 58 60 + 61 63 65 67 66 + 68 64 69 70 71 + 72 73 74 75 76 + 77 78 79 80 81 + 82 83 84 85 86 + 87 88 89 90 91 + 92 93 95 96 97 + 98 99 100 + DE= 1.48D-07 DEPred=-1.59D-08 R=-9.29D+00 + Trust test=-9.29D+00 RLast= 8.52D-03 DXMaxT set to 5.00D-02 + ITU= -1 -1 1 -1 1 -1 -1 0 1 -1 1 -1 -1 0 1 0 -1 1 1 1 + ITU= -1 1 -1 1 -1 -1 1 1 -1 -1 0 0 0 -1 -1 -1 1 -1 -1 1 + ITU= 1 -1 1 1 -1 1 1 -1 -1 0 -1 1 1 -1 -1 1 -1 0 1 -1 + ITU= 1 -1 0 1 0 -1 1 1 -1 -1 1 1 -1 -1 0 1 -1 1 -1 0 + ITU= -1 1 0 1 -1 0 0 0 0 0 1 1 -1 1 0 -1 1 0 1 0 + Eigenvalues --- 0.00024 0.00375 0.00480 0.00605 0.01148 + Eigenvalues --- 0.01536 0.01602 0.01639 0.01695 0.01720 + Eigenvalues --- 0.01765 0.01823 0.01842 0.01878 0.02120 + Eigenvalues --- 0.02197 0.02246 0.02304 0.02367 0.02420 + Eigenvalues --- 0.02448 0.02546 0.02564 0.02611 0.02672 + Eigenvalues --- 0.02727 0.02735 0.02813 0.02847 0.02909 + Eigenvalues --- 0.02946 0.02985 0.03234 0.04919 0.05621 + Eigenvalues --- 0.05795 0.06873 0.10476 0.10589 0.10701 + Eigenvalues --- 0.11136 0.11141 0.11265 0.11530 0.11629 + Eigenvalues --- 0.11733 0.11926 0.12153 0.12197 0.12232 + Eigenvalues --- 0.12302 0.12469 0.12567 0.12641 0.14084 + Eigenvalues --- 0.14648 0.14709 0.15784 0.17052 0.18222 + Eigenvalues --- 0.18650 0.18742 0.18882 0.19244 0.19312 + Eigenvalues --- 0.19473 0.19506 0.19580 0.19933 0.20566 + Eigenvalues --- 0.21143 0.21570 0.22700 0.24385 0.25860 + Eigenvalues --- 0.26623 0.28004 0.29089 0.30151 0.31151 + Eigenvalues --- 0.32178 0.32828 0.34074 0.34175 0.34723 + Eigenvalues --- 0.35818 0.36019 0.36043 0.36082 0.36109 + Eigenvalues --- 0.36134 0.36249 0.36269 0.36279 0.36405 + Eigenvalues --- 0.36475 0.36545 0.36776 0.37872 0.40000 + Eigenvalues --- 0.41532 0.42295 0.42437 0.42480 0.43033 + Eigenvalues --- 0.43633 0.47240 0.47447 0.47792 0.47879 + Eigenvalues --- 0.48039 0.48412 0.51531 0.51715 0.51949 + Eigenvalues --- 0.54602 0.56094 0.70023 0.82212 2.44167 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 + RFO step: Lambda=-1.37023717D-10. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + RFO-DIIS uses 3 points instead of 10 + DidBck=F Rises=T RFO-DIIS coefs: 0.90891 0.09550 -0.00441 0.00000 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00004267 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62788 0.00000 -0.00000 -0.00000 -0.00000 2.62788 + R2 2.62678 0.00000 0.00000 0.00000 0.00000 2.62679 + R3 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 + R4 2.62487 0.00000 0.00000 0.00000 0.00000 2.62487 + R5 2.04975 -0.00000 -0.00000 -0.00000 -0.00000 2.04975 + R6 2.63724 -0.00000 -0.00000 0.00000 -0.00000 2.63724 + R7 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 + R8 2.63224 -0.00000 -0.00000 0.00000 0.00000 2.63224 + R9 2.89761 -0.00000 -0.00000 0.00000 0.00000 2.89761 + R10 2.62489 -0.00000 -0.00000 -0.00000 -0.00000 2.62489 + R11 4.06245 -0.00000 0.00000 0.00000 0.00000 4.06245 + R12 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 + R13 4.03046 0.00000 0.00000 -0.00001 -0.00000 4.03046 + R14 2.37378 -0.00000 0.00000 0.00000 0.00000 2.37378 + R15 2.34826 -0.00000 -0.00000 0.00000 -0.00000 2.34826 + R16 2.53355 -0.00000 0.00000 -0.00000 0.00000 2.53355 + R17 2.83345 -0.00000 -0.00000 -0.00000 -0.00000 2.83345 + R18 3.41256 0.00000 0.00000 0.00000 0.00000 3.41257 + 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D48 -0.01250 -0.00000 0.00000 -0.00000 -0.00000 -0.01250 + D49 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 + D50 3.13919 0.00000 -0.00000 0.00000 0.00000 3.13919 + D51 -0.00300 0.00000 -0.00000 0.00000 0.00000 -0.00300 + D52 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 + D53 3.13679 -0.00000 0.00000 -0.00000 -0.00000 3.13679 + D54 -3.13101 -0.00000 0.00000 -0.00000 -0.00000 -3.13101 + D55 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00284 + D56 0.00067 0.00000 -0.00000 0.00000 0.00000 0.00067 + D57 -3.13396 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 + D58 -3.14032 0.00000 -0.00000 0.00000 0.00000 -3.14032 + D59 0.00823 0.00000 0.00000 -0.00000 0.00000 0.00824 + D60 0.00408 0.00000 -0.00000 0.00000 0.00000 0.00408 + D61 3.13870 0.00000 -0.00000 0.00000 0.00000 3.13871 + D62 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12974 + D63 0.00489 0.00000 -0.00000 0.00000 0.00000 0.00489 + D64 -0.02005 0.00000 0.00000 0.00000 0.00000 -0.02004 + D65 -3.11670 -0.00000 0.00001 -0.00002 -0.00001 -3.11671 + D66 -3.13883 0.00000 0.00000 0.00001 0.00001 -3.13882 + D67 0.04770 -0.00000 0.00000 -0.00001 -0.00000 0.04769 + D68 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02108 + D69 -3.12017 0.00000 -0.00000 0.00001 0.00001 -3.12017 + D70 3.13996 -0.00000 -0.00000 -0.00001 -0.00001 3.13995 + D71 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 + D72 0.00267 -0.00000 -0.00000 -0.00000 -0.00000 0.00267 + D73 3.11983 -0.00000 0.00000 -0.00001 -0.00000 3.11982 + D74 3.10191 0.00000 -0.00001 0.00002 0.00001 3.10192 + D75 -0.06412 0.00000 -0.00000 0.00001 0.00001 -0.06411 + D76 -0.51823 0.00000 -0.00003 0.00004 0.00002 -0.51821 + D77 2.66752 0.00000 -0.00003 0.00003 0.00000 2.66752 + D78 0.01436 -0.00000 0.00000 -0.00000 0.00000 0.01436 + D79 3.12991 -0.00000 0.00000 -0.00000 -0.00000 3.12991 + D80 -3.10294 0.00000 -0.00000 0.00000 0.00000 -3.10294 + D81 0.01261 0.00000 0.00000 -0.00000 0.00000 0.01261 + D82 -0.01348 0.00000 -0.00000 0.00000 -0.00000 -0.01348 + D83 3.13802 0.00000 -0.00001 0.00000 -0.00001 3.13801 + D84 -3.12890 0.00000 -0.00000 0.00001 0.00000 -3.12890 + D85 0.02259 0.00000 -0.00001 0.00001 -0.00000 0.02259 + D86 -0.00426 0.00000 0.00000 -0.00000 0.00000 -0.00426 + D87 3.13699 -0.00000 0.00000 -0.00001 -0.00001 3.13699 + D88 3.12749 -0.00000 0.00001 -0.00000 0.00001 3.12749 + D89 -0.01445 -0.00000 0.00001 -0.00001 -0.00000 -0.01445 + D90 -0.32140 -0.00000 0.00007 -0.00000 0.00007 -0.32134 + D91 1.77024 -0.00000 0.00007 0.00000 0.00007 1.77031 + D92 -2.42998 -0.00000 0.00007 0.00000 0.00007 -2.42990 + D93 2.83038 0.00000 0.00006 0.00000 0.00006 2.83045 + D94 -1.36116 -0.00000 0.00006 0.00000 0.00007 -1.36109 + D95 0.72181 -0.00000 0.00006 0.00000 0.00007 0.72188 + Item Value Threshold Converged? + Maximum Force 0.000003 0.000450 YES + RMS Force 0.000000 0.000300 YES + Maximum Displacement 0.000301 0.001800 YES + RMS Displacement 0.000043 0.001200 YES + Predicted change in Energy=-1.020591D-10 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3906 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.39 -DE/DX = 0.0 ! + ! R3 R(1,7) 1.0845 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.389 -DE/DX = 0.0 ! + ! R5 R(2,8) 1.0847 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.3956 -DE/DX = 0.0 ! + ! R7 R(3,9) 1.0841 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.3929 -DE/DX = 0.0 ! + ! R9 R(4,12) 1.5333 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.389 -DE/DX = 0.0 ! + ! R11 R(5,11) 2.1498 -DE/DX = 0.0 ! + ! R12 R(6,10) 1.0829 -DE/DX = 0.0 ! + ! R13 R(11,15) 2.1328 -DE/DX = 0.0 ! + ! R14 R(12,13) 1.2562 -DE/DX = 0.0 ! + ! R15 R(12,14) 1.2426 -DE/DX = 0.0 ! + ! R16 R(15,16) 1.3407 -DE/DX = 0.0 ! + ! R17 R(16,17) 1.4994 -DE/DX = 0.0 ! + ! R18 R(16,38) 1.8059 -DE/DX = 0.0 ! + ! R19 R(17,18) 1.3993 -DE/DX = 0.0 ! + ! R20 R(17,19) 1.3979 -DE/DX = 0.0 ! + ! R21 R(18,20) 1.3893 -DE/DX = 0.0 ! + ! R22 R(18,21) 1.0848 -DE/DX = 0.0 ! + ! R23 R(19,22) 1.3914 -DE/DX = 0.0 ! + ! R24 R(19,23) 1.0845 -DE/DX = 0.0 ! + ! R25 R(20,24) 1.3927 -DE/DX = 0.0 ! + ! R26 R(20,25) 1.0849 -DE/DX = 0.0 ! + ! R27 R(22,24) 1.3906 -DE/DX = 0.0 ! + ! R28 R(22,26) 1.0849 -DE/DX = 0.0 ! + ! R29 R(24,27) 1.0847 -DE/DX = 0.0 ! + ! R30 R(28,29) 1.3936 -DE/DX = 0.0 ! + ! R31 R(28,33) 1.3888 -DE/DX = 0.0 ! + ! R32 R(28,34) 1.0845 -DE/DX = 0.0 ! + ! R33 R(29,30) 1.3938 -DE/DX = 0.0 ! + ! R34 R(29,38) 1.781 -DE/DX = 0.0 ! + ! R35 R(30,31) 1.3896 -DE/DX = 0.0 ! + ! R36 R(30,35) 1.0849 -DE/DX = 0.0 ! + ! R37 R(31,32) 1.3947 -DE/DX = 0.0 ! + ! R38 R(31,36) 1.0858 -DE/DX = 0.0 ! + ! R39 R(32,33) 1.3965 -DE/DX = 0.0 ! + ! R40 R(32,39) 1.5047 -DE/DX = 0.0 ! + ! R41 R(33,37) 1.086 -DE/DX = 0.0 ! + ! R42 R(39,40) 1.0923 -DE/DX = 0.0 ! + ! R43 R(39,41) 1.0953 -DE/DX = 0.0 ! + ! R44 R(39,42) 1.0931 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 119.814 -DE/DX = 0.0 ! + ! A2 A(2,1,7) 120.574 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 119.6117 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 119.9565 -DE/DX = 0.0 ! + ! A5 A(1,2,8) 120.0921 -DE/DX = 0.0 ! + ! A6 A(3,2,8) 119.9483 -DE/DX = 0.0 ! + ! A7 A(2,3,4) 121.4614 -DE/DX = 0.0 ! + ! A8 A(2,3,9) 120.766 -DE/DX = 0.0 ! + ! A9 A(4,3,9) 117.7709 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 117.2243 -DE/DX = 0.0 ! + ! A11 A(3,4,12) 119.5938 -DE/DX = 0.0 ! + ! A12 A(5,4,12) 123.1287 -DE/DX = 0.0 ! + ! A13 A(4,5,6) 122.3217 -DE/DX = 0.0 ! + ! A14 A(4,5,11) 120.986 -DE/DX = 0.0 ! + ! A15 A(6,5,11) 116.6914 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 119.1721 -DE/DX = 0.0 ! + ! A17 A(1,6,10) 120.1575 -DE/DX = 0.0 ! + ! A18 A(5,6,10) 120.668 -DE/DX = 0.0 ! + ! A19 A(5,11,15) 117.4935 -DE/DX = 0.0 ! + ! A20 A(4,12,13) 114.8934 -DE/DX = 0.0 ! + ! A21 A(4,12,14) 117.0949 -DE/DX = 0.0 ! + ! A22 A(13,12,14) 127.9917 -DE/DX = 0.0 ! + ! A23 A(11,15,16) 126.3221 -DE/DX = 0.0 ! + ! A24 A(15,16,17) 115.5903 -DE/DX = 0.0 ! + ! A25 A(15,16,38) 132.1372 -DE/DX = 0.0 ! + ! A26 A(17,16,38) 112.2695 -DE/DX = 0.0 ! + ! A27 A(16,17,18) 121.1675 -DE/DX = 0.0 ! + ! A28 A(16,17,19) 120.2905 -DE/DX = 0.0 ! + ! A29 A(18,17,19) 118.5267 -DE/DX = 0.0 ! + ! A30 A(17,18,20) 120.6989 -DE/DX = 0.0 ! + ! A31 A(17,18,21) 119.6149 -DE/DX = 0.0 ! + ! A32 A(20,18,21) 119.6836 -DE/DX = 0.0 ! + ! A33 A(17,19,22) 120.7647 -DE/DX = 0.0 ! + ! A34 A(17,19,23) 119.1905 -DE/DX = 0.0 ! + ! A35 A(22,19,23) 120.0434 -DE/DX = 0.0 ! + ! A36 A(18,20,24) 120.2929 -DE/DX = 0.0 ! + ! A37 A(18,20,25) 119.6294 -DE/DX = 0.0 ! + ! A38 A(24,20,25) 120.0777 -DE/DX = 0.0 ! + ! A39 A(19,22,24) 120.214 -DE/DX = 0.0 ! + ! A40 A(19,22,26) 119.6494 -DE/DX = 0.0 ! + ! A41 A(24,22,26) 120.1352 -DE/DX = 0.0 ! + ! A42 A(20,24,22) 119.4948 -DE/DX = 0.0 ! + ! A43 A(20,24,27) 120.2114 -DE/DX = 0.0 ! + ! A44 A(22,24,27) 120.2926 -DE/DX = 0.0 ! + ! A45 A(29,28,33) 119.9403 -DE/DX = 0.0 ! + ! A46 A(29,28,34) 120.2263 -DE/DX = 0.0 ! + ! A47 A(33,28,34) 119.8205 -DE/DX = 0.0 ! + ! A48 A(28,29,30) 119.2992 -DE/DX = 0.0 ! + ! A49 A(28,29,38) 123.2174 -DE/DX = 0.0 ! + ! A50 A(30,29,38) 117.4358 -DE/DX = 0.0 ! + ! A51 A(29,30,31) 120.1491 -DE/DX = 0.0 ! + ! A52 A(29,30,35) 120.211 -DE/DX = 0.0 ! + ! A53 A(31,30,35) 119.6252 -DE/DX = 0.0 ! + ! A54 A(30,31,32) 121.2603 -DE/DX = 0.0 ! + ! A55 A(30,31,36) 119.1166 -DE/DX = 0.0 ! + ! A56 A(32,31,36) 119.6065 -DE/DX = 0.0 ! + ! A57 A(31,32,33) 117.8676 -DE/DX = 0.0 ! + ! A58 A(31,32,39) 121.3211 -DE/DX = 0.0 ! + ! A59 A(33,32,39) 120.8089 -DE/DX = 0.0 ! + ! A60 A(28,33,32) 121.4683 -DE/DX = 0.0 ! + ! A61 A(28,33,37) 119.0507 -DE/DX = 0.0 ! + ! A62 A(32,33,37) 119.481 -DE/DX = 0.0 ! + ! A63 A(16,38,29) 105.365 -DE/DX = 0.0 ! + ! A64 A(32,39,40) 111.248 -DE/DX = 0.0 ! + ! A65 A(32,39,41) 110.7979 -DE/DX = 0.0 ! + ! A66 A(32,39,42) 111.1501 -DE/DX = 0.0 ! + ! A67 A(40,39,41) 107.7511 -DE/DX = 0.0 ! + ! A68 A(40,39,42) 108.33 -DE/DX = 0.0 ! + ! A69 A(41,39,42) 107.4074 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 1.1098 -DE/DX = 0.0 ! + ! D2 D(6,1,2,8) -179.536 -DE/DX = 0.0 ! + ! D3 D(7,1,2,3) -179.0937 -DE/DX = 0.0 ! + ! D4 D(7,1,2,8) 0.2605 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) -0.1315 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) 179.3034 -DE/DX = 0.0 ! + ! D7 D(7,1,6,5) -179.9299 -DE/DX = 0.0 ! + ! D8 D(7,1,6,10) -0.4951 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) -0.1949 -DE/DX = 0.0 ! + ! D10 D(1,2,3,9) 179.328 -DE/DX = 0.0 ! + ! D11 D(8,2,3,4) -179.5501 -DE/DX = 0.0 ! + ! D12 D(8,2,3,9) -0.0271 -DE/DX = 0.0 ! + ! D13 D(2,3,4,5) -1.6441 -DE/DX = 0.0 ! + ! D14 D(2,3,4,12) 175.7866 -DE/DX = 0.0 ! + ! D15 D(9,3,4,5) 178.8192 -DE/DX = 0.0 ! + ! D16 D(9,3,4,12) -3.7501 -DE/DX = 0.0 ! + ! D17 D(3,4,5,6) 2.6721 -DE/DX = 0.0 ! + ! D18 D(3,4,5,11) -176.98 -DE/DX = 0.0 ! + ! D19 D(12,4,5,6) -174.66 -DE/DX = 0.0 ! + ! D20 D(12,4,5,11) 5.6879 -DE/DX = 0.0 ! + ! D21 D(3,4,12,13) -157.8489 -DE/DX = 0.0 ! + ! D22 D(3,4,12,14) 20.6575 -DE/DX = 0.0 ! + ! D23 D(5,4,12,13) 19.4229 -DE/DX = 0.0 ! + ! D24 D(5,4,12,14) -162.0707 -DE/DX = 0.0 ! + ! D25 D(4,5,6,1) -1.821 -DE/DX = 0.0 ! + ! D26 D(4,5,6,10) 178.7471 -DE/DX = 0.0 ! + ! D27 D(11,5,6,1) 177.8451 -DE/DX = 0.0 ! + ! D28 D(11,5,6,10) -1.5868 -DE/DX = 0.0 ! + ! D29 D(4,5,11,15) 145.9654 -DE/DX = 0.0 ! + ! D30 D(6,5,11,15) -33.7055 -DE/DX = 0.0 ! + ! D31 D(5,11,15,16) -24.4854 -DE/DX = 0.0 ! + ! D32 D(11,15,16,17) -176.4514 -DE/DX = 0.0 ! + ! D33 D(11,15,16,38) 4.2376 -DE/DX = 0.0 ! + ! D34 D(15,16,17,18) 130.2204 -DE/DX = 0.0 ! + ! D35 D(15,16,17,19) -48.3308 -DE/DX = 0.0 ! + ! D36 D(38,16,17,18) -50.3317 -DE/DX = 0.0 ! + ! D37 D(38,16,17,19) 131.1172 -DE/DX = 0.0 ! + ! D38 D(15,16,38,29) -51.7968 -DE/DX = 0.0 ! + ! D39 D(17,16,38,29) 128.8747 -DE/DX = 0.0 ! + ! D40 D(16,17,18,20) -177.4782 -DE/DX = 0.0 ! + ! D41 D(16,17,18,21) 1.9434 -DE/DX = 0.0 ! + ! D42 D(19,17,18,20) 1.0979 -DE/DX = 0.0 ! + ! D43 D(19,17,18,21) -179.4806 -DE/DX = 0.0 ! + ! D44 D(16,17,19,22) 177.7641 -DE/DX = 0.0 ! + ! D45 D(16,17,19,23) -2.6707 -DE/DX = 0.0 ! + ! D46 D(18,17,19,22) -0.8249 -DE/DX = 0.0 ! + ! D47 D(18,17,19,23) 178.7404 -DE/DX = 0.0 ! + ! D48 D(17,18,20,24) -0.7164 -DE/DX = 0.0 ! + ! D49 D(17,18,20,25) 179.2494 -DE/DX = 0.0 ! + ! D50 D(21,18,20,24) 179.8625 -DE/DX = 0.0 ! + ! D51 D(21,18,20,25) -0.1717 -DE/DX = 0.0 ! + ! D52 D(17,19,22,24) 0.168 -DE/DX = 0.0 ! + ! D53 D(17,19,22,26) 179.7246 -DE/DX = 0.0 ! + ! D54 D(23,19,22,24) -179.3935 -DE/DX = 0.0 ! + ! D55 D(23,19,22,26) 0.1631 -DE/DX = 0.0 ! + ! D56 D(18,20,24,22) 0.0385 -DE/DX = 0.0 ! + ! D57 D(18,20,24,27) -179.5626 -DE/DX = 0.0 ! + ! D58 D(25,20,24,22) -179.9271 -DE/DX = 0.0 ! + ! D59 D(25,20,24,27) 0.4718 -DE/DX = 0.0 ! + ! D60 D(19,22,24,20) 0.2337 -DE/DX = 0.0 ! + ! D61 D(19,22,24,27) 179.8345 -DE/DX = 0.0 ! + ! D62 D(26,22,24,20) -179.3207 -DE/DX = 0.0 ! + ! D63 D(26,22,24,27) 0.28 -DE/DX = 0.0 ! + ! D64 D(33,28,29,30) -1.1486 -DE/DX = 0.0 ! + ! D65 D(33,28,29,38) -178.5739 -DE/DX = 0.0 ! + ! D66 D(34,28,29,30) -179.8418 -DE/DX = 0.0 ! + ! D67 D(34,28,29,38) 2.7329 -DE/DX = 0.0 ! + ! D68 D(29,28,33,32) 1.2077 -DE/DX = 0.0 ! + ! D69 D(29,28,33,37) -178.7727 -DE/DX = 0.0 ! + ! D70 D(34,28,33,32) 179.9063 -DE/DX = 0.0 ! + ! D71 D(34,28,33,37) -0.0742 -DE/DX = 0.0 ! + ! D72 D(28,29,30,31) 0.1531 -DE/DX = 0.0 ! + ! D73 D(28,29,30,35) 178.7529 -DE/DX = 0.0 ! + ! D74 D(38,29,30,31) 177.7263 -DE/DX = 0.0 ! + ! D75 D(38,29,30,35) -3.6739 -DE/DX = 0.0 ! + ! D76 D(28,29,38,16) -29.6923 -DE/DX = 0.0 ! + ! D77 D(30,29,38,16) 152.8375 -DE/DX = 0.0 ! + ! D78 D(29,30,31,32) 0.8226 -DE/DX = 0.0 ! + ! D79 D(29,30,31,36) 179.3306 -DE/DX = 0.0 ! + ! D80 D(35,30,31,32) -177.7855 -DE/DX = 0.0 ! + ! D81 D(35,30,31,36) 0.7225 -DE/DX = 0.0 ! + ! D82 D(30,31,32,33) -0.7722 -DE/DX = 0.0 ! + ! D83 D(30,31,32,39) 179.7952 -DE/DX = 0.0 ! + ! D84 D(36,31,32,33) -179.273 -DE/DX = 0.0 ! + ! D85 D(36,31,32,39) 1.2944 -DE/DX = 0.0 ! + ! D86 D(31,32,33,28) -0.2439 -DE/DX = 0.0 ! + ! D87 D(31,32,33,37) 179.7364 -DE/DX = 0.0 ! + ! D88 D(39,32,33,28) 179.1917 -DE/DX = 0.0 ! + ! D89 D(39,32,33,37) -0.828 -DE/DX = 0.0 ! + ! D90 D(31,32,39,40) -18.415 -DE/DX = 0.0 ! + ! D91 D(31,32,39,41) 101.4271 -DE/DX = 0.0 ! + ! D92 D(31,32,39,42) -139.2275 -DE/DX = 0.0 ! + ! D93 D(33,32,39,40) 162.169 -DE/DX = 0.0 ! + ! D94 D(33,32,39,41) -77.9889 -DE/DX = 0.0 ! + ! D95 D(33,32,39,42) 41.3565 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.455968 -2.875609 2.220473 + 2 6 0 -2.805029 -2.548086 2.301499 + 3 6 0 -3.427048 -1.902744 1.240362 + 4 6 0 -2.726587 -1.565601 0.081358 + 5 6 0 -1.368138 -1.871539 0.046074 + 6 6 0 -0.728976 -2.534764 1.085791 + 7 1 0 -0.963800 -3.392519 3.036997 + 8 1 0 -3.374810 -2.805203 3.187936 + 9 1 0 -4.480549 -1.650980 1.285116 + 10 1 0 0.324492 -2.777077 1.021515 + 11 53 0 -0.152767 -1.319615 -1.639068 + 12 6 0 -3.476085 -0.941708 -1.101927 + 13 8 0 -2.907249 -1.069183 -2.214624 + 14 8 0 -4.569614 -0.403764 -0.859069 + 15 6 0 1.875869 -0.783661 -1.256512 + 16 6 0 2.368626 -0.312592 -0.102060 + 17 6 0 3.819407 0.065517 -0.123462 + 18 6 0 4.251732 1.305846 0.358974 + 19 6 0 4.768589 -0.810607 -0.657973 + 20 6 0 5.591244 1.667178 0.286832 + 21 1 0 3.531355 1.995950 0.785229 + 22 6 0 6.110994 -0.450945 -0.725030 + 23 1 0 4.448451 -1.782905 -1.016067 + 24 6 0 6.527302 0.789923 -0.255325 + 25 1 0 5.905453 2.638145 0.655025 + 26 1 0 6.833005 -1.146762 -1.139283 + 27 1 0 7.573918 1.070562 -0.304525 + 28 6 0 0.028855 1.800682 0.146874 + 29 6 0 0.147381 0.906037 1.208838 + 30 6 0 -0.905324 0.777703 2.113355 + 31 6 0 -2.060154 1.533567 1.952066 + 32 6 0 -2.202644 2.418392 0.883436 + 33 6 0 -1.139107 2.534594 -0.014094 + 34 1 0 0.837669 1.910665 -0.567234 + 35 1 0 -0.837065 0.071140 2.933768 + 36 1 0 -2.874197 1.412252 2.660255 + 37 1 0 -1.223709 3.212730 -0.858134 + 38 16 0 1.617062 -0.050939 1.518984 + 39 6 0 -3.454317 3.234139 0.704936 + 40 1 0 -4.285092 2.814692 1.276765 + 41 1 0 -3.299802 4.263316 1.046451 + 42 1 0 -3.749013 3.279328 -0.346729 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390612 0.000000 + 3 C 2.406707 1.389023 0.000000 + 4 C 2.811833 2.429086 1.395565 0.000000 + 5 C 2.396639 2.758498 2.380422 1.392920 0.000000 + 6 C 1.390035 2.405851 2.775416 2.436926 1.389030 + 7 H 1.084499 2.155029 3.393363 3.896261 3.379717 + 8 H 2.150092 1.084679 2.147138 3.406998 3.843144 + 9 H 3.394510 2.155273 1.084091 2.129016 3.357228 + 10 H 2.148778 3.388908 3.858290 3.414769 2.153248 + 11 I 4.360677 4.906292 4.399099 3.105627 2.149756 + 12 C 4.342716 3.822836 2.532255 1.533347 2.574089 + 13 O 5.003946 4.753207 3.591928 2.355972 2.850157 + 14 O 5.028756 4.207264 2.821349 2.372976 3.636358 + 15 C 5.250410 6.138684 5.967215 4.856328 3.661119 + 16 C 5.156621 6.127090 6.157964 5.250225 4.051624 + 17 C 6.478722 7.522933 7.631853 6.749262 5.539996 + 18 C 7.316255 8.271884 8.368725 7.551106 6.463483 + 19 C 7.162038 8.314866 8.483213 7.569298 6.267429 + 20 C 8.604596 9.608576 9.745930 8.926331 7.811112 + 21 H 7.117964 7.943368 7.989138 7.234771 6.285607 + 22 C 8.474308 9.646416 9.846052 8.944023 7.651804 + 23 H 6.821389 8.012784 8.193248 7.261730 5.913434 + 24 C 9.126791 10.235822 10.420011 9.554910 8.337397 + 25 H 9.329665 10.270364 10.395089 9.618352 8.579813 + 26 H 9.109552 10.329298 10.559494 9.646304 8.317999 + 27 H 10.172843 11.296395 11.499934 10.639486 9.420151 + 28 C 5.326557 5.620062 5.182118 4.350703 3.930262 + 29 C 4.230246 4.673500 4.546074 3.954731 3.371015 + 30 C 3.696130 3.834730 3.782328 3.596816 3.392098 + 31 C 4.458466 4.163753 3.766053 3.680833 3.963136 + 32 C 5.511047 5.199969 4.505417 4.097566 4.449841 + 33 C 5.862081 5.828457 5.147651 4.397818 4.412492 + 34 H 5.995039 6.432677 5.999775 5.020858 4.421176 + 35 H 3.094376 3.336613 3.670402 3.792816 3.520627 + 36 H 4.537680 3.977156 3.648416 3.942094 4.459309 + 37 H 6.826393 6.758022 5.952014 5.096444 5.166067 + 38 S 4.232536 5.138381 5.380507 4.819570 3.794135 + 39 C 6.604489 6.033632 5.164784 4.894482 5.554655 + 40 H 6.424489 5.656859 4.794973 4.800511 5.655438 + 41 H 7.466077 6.943712 6.170420 5.936013 6.509111 + 42 H 7.052080 6.470160 5.429216 4.970106 5.688083 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144316 0.000000 + 8 H 3.390072 2.486100 0.000000 + 9 H 3.859418 4.297624 2.485078 0.000000 + 10 H 1.082886 2.469946 4.287074 4.942267 0.000000 + 11 I 3.038661 5.178831 5.990701 5.233580 3.070940 + 12 C 3.856234 5.426670 4.678225 2.685143 4.724613 + 13 O 4.217290 6.062541 5.693859 3.880972 4.881971 + 14 O 4.803554 6.092116 4.855174 2.482138 5.755126 + 15 C 3.916371 5.770969 7.170033 6.900447 3.401453 + 16 C 3.993016 5.517671 7.072781 7.115247 3.393315 + 17 C 5.376946 6.695192 8.423963 8.591841 4.648198 + 18 C 6.331350 7.513202 9.114158 9.265705 5.703721 + 19 C 6.019688 7.292417 9.224119 9.488328 5.141758 + 20 C 7.631502 8.725396 10.431141 10.651186 6.930356 + 21 H 6.226406 7.369700 8.747524 8.817063 5.755136 + 22 C 7.376080 8.535714 10.527787 10.847192 6.476490 + 23 H 5.638160 6.950586 8.939918 9.221708 4.706076 + 24 C 8.093560 9.189604 11.082996 11.379972 7.268333 + 25 H 8.423788 9.446128 11.053007 11.254451 7.784990 + 26 H 8.003815 9.125508 11.210474 11.581384 7.048952 + 27 H 9.158024 10.196936 12.128211 12.459693 8.313657 + 28 C 4.500218 6.025571 6.484379 5.791744 4.669933 + 29 C 3.552781 4.801507 5.485978 5.287901 3.692125 + 30 C 3.472668 4.271684 4.482220 4.400763 3.916761 + 31 C 4.367355 5.161918 4.699002 4.055179 5.013394 + 32 C 5.171692 6.319751 5.828434 4.680811 5.779133 + 33 C 5.203494 6.668625 6.615497 5.511100 5.606109 + 34 H 4.994867 6.660295 7.354297 6.663329 4.976182 + 35 H 3.196473 3.467513 3.844229 4.354162 3.621914 + 36 H 4.760236 5.184339 4.279718 3.722199 5.519742 + 37 H 6.087470 7.672608 7.563956 6.233475 6.465895 + 38 S 3.443971 4.486799 5.940551 6.308382 3.057783 + 39 C 6.391618 7.453441 6.530334 5.025351 7.107344 + 40 H 6.426438 7.256643 6.005364 4.469955 7.251296 + 41 H 7.268052 8.248090 7.386172 6.035729 7.918539 + 42 H 6.706444 7.982515 7.046659 5.244616 7.426006 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387591 0.000000 + 13 O 2.825092 1.256153 0.000000 + 14 O 4.577741 1.242646 2.245834 0.000000 + 15 C 2.132830 5.356518 4.886483 6.468889 0.000000 + 16 C 3.119922 5.962899 5.733254 6.980010 1.340699 + 17 C 4.471446 7.429408 7.135012 8.434276 2.404630 + 18 C 5.503166 8.179540 7.969640 9.067664 3.552543 + 19 C 5.043945 8.257659 7.836358 9.349223 2.954116 + 20 C 6.754531 9.536843 9.271964 10.432876 4.710895 + 21 H 5.517513 7.829138 7.736263 8.607440 3.825648 + 22 C 6.389426 9.607028 9.161321 10.681553 4.281291 + 23 H 4.666259 7.969520 7.486805 9.124262 2.770285 + 24 C 7.140604 10.187396 9.813556 11.177251 5.011424 + 25 H 7.591362 10.193895 9.982128 11.012389 5.621413 + 26 H 7.005761 10.311197 9.799741 11.430235 4.971799 + 27 H 8.197294 11.260002 10.866547 12.245265 6.067305 + 28 C 3.599838 4.622209 4.736402 5.197828 3.472720 + 29 C 3.626870 4.677959 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2.706086 2.146882 3.386712 1.084474 3.860906 + 24 C 4.305069 2.806215 2.412832 2.411824 1.392737 + 25 H 4.667888 3.402359 2.144169 3.861387 1.084929 + 26 H 4.658578 3.403422 3.863034 2.146270 3.390285 + 27 H 5.389729 3.890919 3.395956 3.396115 2.153289 + 28 C 3.162660 4.177579 4.257057 5.470985 5.565750 + 29 C 2.852620 3.995657 4.210441 5.271376 5.573605 + 30 C 4.100678 5.275760 5.472843 6.511242 6.806816 + 31 C 5.219371 6.405641 6.513809 7.677186 7.831650 + 32 C 5.415347 6.543314 6.570524 7.835844 7.852703 + 33 C 4.518672 5.540322 5.541673 6.819517 6.792686 + 34 H 2.739176 3.534440 3.588801 4.781808 4.835824 + 35 H 4.431699 5.570406 5.835231 6.715760 7.132795 + 36 H 6.171926 7.373406 7.489064 8.623451 8.795556 + 37 H 5.089638 5.989801 5.924357 7.220453 7.081190 + 38 S 1.805851 2.749822 3.182448 3.904914 4.501582 + 39 C 6.865654 7.977059 7.951175 9.264646 9.189796 + 40 H 7.480176 8.671880 8.717587 9.942592 9.991935 + 41 H 7.374896 8.347057 8.139098 9.682390 9.293419 + 42 H 7.098398 8.225534 8.270705 9.453781 9.499517 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862994 0.000000 + 23 H 4.285497 2.150086 0.000000 + 24 C 3.393075 1.390572 3.394083 0.000000 + 25 H 2.462867 3.389584 4.945815 2.152059 0.000000 + 26 H 4.947856 1.084926 2.471024 2.150717 4.290153 + 27 H 4.287917 2.152198 4.291517 1.084705 2.482303 + 28 C 3.565547 6.543887 5.807525 6.588870 5.957681 + 29 C 3.580312 6.414509 5.538936 6.546804 6.038403 + 30 C 4.788754 7.667772 6.709165 7.800944 7.209345 + 31 C 5.730644 8.824557 7.884843 8.897752 8.145754 + 32 C 5.750377 8.940740 8.092964 8.953247 8.114290 + 33 C 4.768885 7.872918 7.132009 7.866123 7.077024 + 34 H 3.015356 5.780144 5.184752 5.807347 5.263610 + 35 H 5.234903 7.869873 6.853857 8.057349 7.565960 + 36 H 6.699815 9.780865 8.794631 9.862864 9.088786 + 37 H 5.176082 8.199884 7.560074 8.143190 7.310592 + 38 S 2.897011 5.038952 4.176476 5.288259 5.134969 + 39 C 7.095010 10.349871 9.517685 10.321289 9.378859 + 40 H 7.874566 11.079268 10.132608 11.106523 10.211021 + 41 H 7.202353 10.673588 10.042220 10.503859 9.355807 + 42 H 7.478779 10.548829 9.657775 10.573937 9.727453 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482398 0.000000 + 28 C 7.525827 7.593735 0.000000 + 29 C 7.377345 7.580949 1.393630 0.000000 + 30 C 8.611908 8.822101 2.405457 1.393847 0.000000 + 31 C 9.789223 9.905652 2.773812 2.412342 1.389596 + 32 C 9.921928 9.940275 2.429748 2.813489 2.426438 + 33 C 8.852852 8.839940 1.388767 2.408902 2.769000 + 34 H 6.754195 6.793515 1.084539 2.154113 3.392224 + 35 H 8.769436 9.068078 3.392331 2.154431 1.084882 + 36 H 10.733816 10.865992 3.859491 3.390103 2.139676 + 37 H 9.164871 9.071583 2.138420 3.387195 3.854928 + 38 S 5.955944 6.329857 2.798854 1.780998 2.720727 + 39 C 11.332362 11.283707 3.807719 4.318125 3.809867 + 40 H 12.047509 12.090434 4.573293 4.826427 4.033861 + 41 H 11.692739 11.413002 4.237188 4.814640 4.361342 + 42 H 11.497718 11.536429 4.086848 4.820185 4.516271 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394701 0.000000 + 33 C 2.390851 1.396486 0.000000 + 34 H 3.858297 3.406718 2.145435 0.000000 + 35 H 2.144383 3.402684 3.853534 4.294834 0.000000 + 36 H 1.085778 2.149509 3.379694 4.943991 2.454241 + 37 H 3.378824 2.149965 1.086015 2.455458 4.939393 + 38 S 4.027423 4.592567 4.078207 2.967768 2.835358 + 39 C 2.528036 1.504656 2.523206 4.668098 4.671430 + 40 H 2.654743 2.156004 3.412037 5.519083 4.707613 + 41 H 3.131835 2.152690 2.963417 5.025695 5.215494 + 42 H 3.344306 2.155406 2.734389 4.791608 5.434480 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283094 0.000000 + 38 S 4.859509 4.936821 0.000000 + 39 C 2.734791 2.723831 6.096990 0.000000 + 40 H 2.423119 3.753438 6.565511 1.092297 0.000000 + 41 H 3.303644 3.006881 6.558325 1.095313 1.767018 + 42 H 3.645988 2.577427 6.585311 1.093110 1.771723 + 41 42 + 41 H 0.000000 + 42 H 1.763796 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.916966 -1.060510 3.057213 + 2 6 0 -3.227042 -0.644452 2.846504 + 3 6 0 -3.724052 -0.546179 1.553171 + 4 6 0 -2.934527 -0.853335 0.444159 + 5 6 0 -1.615200 -1.229220 0.685642 + 6 6 0 -1.101936 -1.354556 1.970264 + 7 1 0 -1.523194 -1.154832 4.063287 + 8 1 0 -3.864636 -0.406598 3.691151 + 9 1 0 -4.746587 -0.233649 1.374286 + 10 1 0 -0.077463 -1.668163 2.127574 + 11 53 0 -0.265240 -1.635005 -0.937441 + 12 6 0 -3.554202 -0.823787 -0.958083 + 13 8 0 -2.946056 -1.506568 -1.819413 + 14 8 0 -4.596788 -0.163200 -1.102326 + 15 6 0 1.786113 -1.118888 -0.664426 + 16 6 0 2.266036 -0.186667 0.171105 + 17 6 0 3.747471 0.036595 0.110290 + 18 6 0 4.281368 1.324235 -0.012188 + 19 6 0 4.626305 -1.049995 0.145121 + 20 6 0 5.653106 1.515978 -0.120016 + 21 1 0 3.615954 2.180794 -0.032471 + 22 6 0 6.000486 -0.857473 0.042810 + 23 1 0 4.225400 -2.051017 0.260503 + 24 6 0 6.519175 0.425617 -0.092587 + 25 1 0 6.047473 2.521071 -0.226478 + 26 1 0 6.666321 -1.713391 0.076464 + 27 1 0 7.590433 0.577392 -0.169761 + 28 6 0 0.148994 1.939286 -0.829333 + 29 6 0 0.119934 1.657022 0.535104 + 30 6 0 -0.984876 2.048679 1.289298 + 31 6 0 -2.045227 2.710515 0.682168 + 32 6 0 -2.040653 2.982600 -0.685728 + 33 6 0 -0.926699 2.582944 -1.427048 + 34 1 0 0.999993 1.639157 -1.430953 + 35 1 0 -1.032079 1.818694 2.348471 + 36 1 0 -2.902299 2.998241 1.283462 + 37 1 0 -0.897488 2.777828 -2.495035 + 38 16 0 1.464579 0.869333 1.397329 + 39 6 0 -3.190101 3.695105 -1.345346 + 40 1 0 -4.087872 3.657701 -0.724281 + 41 1 0 -2.946957 4.749088 -1.517717 + 42 1 0 -3.424842 3.250664 -2.316046 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2624480 0.1131863 0.1011965 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) 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(A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- **********-176.56239-165.93128-165.93003-165.92905 + Alpha occ. eigenvalues -- -89.01720 -35.98467 -31.46601 -31.46214 -31.45926 + Alpha occ. eigenvalues -- -23.10912 -23.10866 -23.10657 -23.10386 -23.10360 + Alpha occ. eigenvalues -- -19.17707 -19.17216 -10.36080 -10.32760 -10.31777 + Alpha occ. eigenvalues -- -10.31462 -10.30154 -10.29489 -10.29447 -10.29324 + Alpha occ. eigenvalues -- -10.29288 -10.28994 -10.28835 -10.28680 -10.28653 + Alpha occ. eigenvalues -- -10.28606 -10.28576 -10.28534 -10.28491 -10.28449 + Alpha occ. eigenvalues -- -10.28424 -10.28218 -10.28184 -10.26781 -8.05793 + Alpha occ. eigenvalues -- -6.49180 -6.00733 -6.00302 -5.99717 -4.89684 + Alpha occ. eigenvalues -- -4.88814 -4.88110 -2.15089 -2.14996 -2.14337 + Alpha occ. eigenvalues -- -2.13592 -2.13518 -1.12128 -1.03130 -0.97281 + Alpha occ. eigenvalues -- -0.96710 -0.96437 -0.91544 -0.88007 -0.86236 + Alpha occ. eigenvalues -- -0.85458 -0.84673 -0.84622 -0.83220 -0.81034 + Alpha occ. eigenvalues -- -0.77337 -0.74748 -0.71175 -0.70425 -0.70138 + Alpha occ. eigenvalues -- -0.69541 -0.68117 -0.66848 -0.63001 -0.61970 + Alpha occ. eigenvalues -- -0.59359 -0.57584 -0.56085 -0.55571 -0.54976 + Alpha occ. eigenvalues -- -0.54169 -0.53484 -0.52659 -0.52380 -0.51654 + Alpha occ. eigenvalues -- -0.51000 -0.50409 -0.50396 -0.50233 -0.49761 + Alpha occ. eigenvalues -- -0.49364 -0.48073 -0.46787 -0.46294 -0.46114 + Alpha occ. eigenvalues -- -0.45386 -0.44652 -0.44146 -0.43523 -0.42668 + Alpha occ. eigenvalues -- -0.42298 -0.41827 -0.41071 -0.39768 -0.39204 + Alpha occ. eigenvalues -- -0.37393 -0.35200 -0.33730 -0.33409 -0.32996 + Alpha occ. eigenvalues -- -0.32565 -0.32337 -0.31657 -0.30911 -0.30512 + Alpha occ. eigenvalues -- -0.28186 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-- 0.26286 0.26602 0.26697 0.26974 0.27293 + Alpha virt. eigenvalues -- 0.27375 0.27558 0.27906 0.28026 0.28125 + Alpha virt. eigenvalues -- 0.28286 0.28590 0.28771 0.28943 0.29194 + Alpha virt. eigenvalues -- 0.29605 0.29722 0.29873 0.30285 0.30372 + Alpha virt. eigenvalues -- 0.30551 0.30872 0.31230 0.31448 0.31707 + Alpha virt. eigenvalues -- 0.32202 0.32315 0.32546 0.32631 0.32818 + Alpha virt. eigenvalues -- 0.33369 0.33678 0.33937 0.34273 0.34500 + Alpha virt. eigenvalues -- 0.34591 0.34896 0.35245 0.35440 0.35546 + Alpha virt. eigenvalues -- 0.36054 0.36315 0.36505 0.37076 0.37172 + Alpha virt. eigenvalues -- 0.37491 0.38042 0.38059 0.38667 0.38783 + Alpha virt. eigenvalues -- 0.39110 0.39431 0.39763 0.40505 0.40640 + Alpha virt. eigenvalues -- 0.41236 0.41544 0.41965 0.42139 0.42998 + Alpha virt. eigenvalues -- 0.43232 0.43608 0.43868 0.44446 0.44547 + Alpha virt. eigenvalues -- 0.45108 0.45346 0.45554 0.46735 0.47072 + Alpha virt. eigenvalues -- 0.47637 0.48385 0.48919 0.49705 0.50067 + Alpha virt. eigenvalues -- 0.51197 0.52578 0.53345 0.54109 0.55118 + Alpha virt. eigenvalues -- 0.55541 0.56739 0.56911 0.57190 0.57504 + Alpha virt. eigenvalues -- 0.59498 0.60005 0.60348 0.60609 0.61197 + Alpha virt. eigenvalues -- 0.62055 0.62358 0.62623 0.63236 0.63453 + Alpha virt. eigenvalues -- 0.63711 0.63871 0.64371 0.64953 0.65340 + Alpha virt. eigenvalues -- 0.65707 0.65976 0.66650 0.67202 0.67872 + Alpha virt. eigenvalues -- 0.67990 0.69056 0.69416 0.69837 0.70200 + Alpha virt. eigenvalues -- 0.70399 0.71104 0.71522 0.72299 0.72608 + Alpha virt. eigenvalues -- 0.73234 0.73903 0.74525 0.75031 0.75139 + Alpha virt. eigenvalues -- 0.76024 0.76141 0.76666 0.77355 0.77543 + Alpha virt. eigenvalues -- 0.78298 0.78423 0.78746 0.78980 0.79241 + Alpha virt. eigenvalues -- 0.79733 0.80538 0.80695 0.80877 0.81071 + Alpha virt. eigenvalues -- 0.81567 0.81724 0.82328 0.82787 0.83033 + Alpha virt. eigenvalues -- 0.83906 0.84009 0.84279 0.84938 0.85369 + Alpha virt. eigenvalues 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1.34723 + Alpha virt. eigenvalues -- 1.36670 1.37856 1.38030 1.39678 1.40804 + Alpha virt. eigenvalues -- 1.41604 1.43252 1.43567 1.45608 1.46265 + Alpha virt. eigenvalues -- 1.47601 1.48233 1.49105 1.52443 1.52774 + Alpha virt. eigenvalues -- 1.53829 1.57759 1.58822 1.59374 1.60188 + Alpha virt. eigenvalues -- 1.60403 1.60743 1.61592 1.62013 1.62391 + Alpha virt. eigenvalues -- 1.63209 1.63958 1.64602 1.65062 1.65263 + Alpha virt. eigenvalues -- 1.65779 1.66207 1.66413 1.66986 1.67523 + Alpha virt. eigenvalues -- 1.68189 1.69424 1.69757 1.70473 1.71295 + Alpha virt. eigenvalues -- 1.72196 1.72915 1.73670 1.74298 1.75431 + Alpha virt. eigenvalues -- 1.75778 1.76395 1.76970 1.77691 1.79478 + Alpha virt. eigenvalues -- 1.79530 1.80508 1.80875 1.81933 1.82792 + Alpha virt. eigenvalues -- 1.83548 1.85424 1.85739 1.86532 1.87026 + Alpha virt. eigenvalues -- 1.87702 1.89649 1.90127 1.90842 1.90927 + Alpha virt. eigenvalues -- 1.91689 1.91926 1.92409 1.93181 1.94100 + Alpha virt. eigenvalues 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2.76428 + Alpha virt. eigenvalues -- 2.79627 2.80016 2.80239 2.81459 2.82693 + Alpha virt. eigenvalues -- 2.83050 2.83837 2.84785 2.85487 2.86016 + Alpha virt. eigenvalues -- 2.86924 2.87674 2.88725 2.88901 2.89747 + Alpha virt. eigenvalues -- 2.90423 2.91056 2.91956 2.92299 2.93018 + Alpha virt. eigenvalues -- 2.93689 2.93861 2.94582 2.94967 2.96221 + Alpha virt. eigenvalues -- 2.96663 2.97608 2.98666 2.98793 2.99322 + Alpha virt. eigenvalues -- 3.00091 3.00954 3.02513 3.03102 3.03781 + Alpha virt. eigenvalues -- 3.04185 3.04525 3.05028 3.06416 3.06726 + Alpha virt. eigenvalues -- 3.07839 3.08630 3.10730 3.14279 3.15466 + Alpha virt. eigenvalues -- 3.15764 3.18232 3.19614 3.21388 3.22678 + Alpha virt. eigenvalues -- 3.24552 3.26248 3.28412 3.29788 3.30529 + Alpha virt. eigenvalues -- 3.31425 3.33858 3.34870 3.37833 3.41274 + Alpha virt. eigenvalues -- 3.44512 3.46577 3.47322 3.48994 3.50193 + Alpha virt. eigenvalues -- 3.52217 3.54258 3.56849 3.58237 3.60558 + Alpha virt. eigenvalues 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24.33268 24.33625 24.34397 28.19816 + Alpha virt. eigenvalues -- 28.58805 28.63364 28.68862 28.70097 28.71118 + Alpha virt. eigenvalues -- 28.74302 28.80321 28.89080 50.14311 50.23550 + Alpha virt. eigenvalues -- 128.10604 128.15560 128.21122 151.95093 189.47538 + Alpha virt. eigenvalues -- 1902.36419 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 8.041595 0.063265 0.191676 -1.668235 -0.859915 -0.318014 + 2 C 0.063265 8.122195 -2.322966 0.877402 -0.307755 -0.223237 + 3 C 0.191676 -2.322966 15.775664 -1.420467 -4.626315 -0.517558 + 4 C -1.668235 0.877402 -1.420467 24.464703 -8.951146 -5.428994 + 5 C -0.859915 -0.307755 -4.626315 -8.951146 25.101822 -4.820387 + 6 C -0.318014 -0.223237 -0.517558 -5.428994 -4.820387 17.443771 + 7 H 0.482443 -0.018500 -0.017442 0.009796 -0.038367 -0.047173 + 8 H -0.025217 0.447187 -0.069503 0.012967 0.007330 -0.012249 + 9 H -0.000468 -0.015644 0.421921 -0.022661 -0.047329 0.003879 + 10 H 0.015568 -0.003205 0.002015 -0.028905 -0.096378 0.468406 + 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1684,1.2403622599\C,-2.7265867828,-1.565601203,0.081357792\C,-1.368137 + 7251,-1.8715391692,0.0460744519\C,-0.7289761031,-2.5347638486,1.085790 + 5967\H,-0.9638001222,-3.3925188188,3.0369971588\H,-3.3748100137,-2.805 + 2025659,3.1879359953\H,-4.4805494913,-1.6509799296,1.2851164577\H,0.32 + 44916119,-2.777076704,1.0215148421\I,-0.152767459,-1.319615319,-1.6390 + 683934\C,-3.4760849378,-0.9417077879,-1.1019268932\O,-2.9072486464,-1. + 0691829306,-2.2146240097\O,-4.5696135344,-0.403763906,-0.8590689191\C, + 1.8758690044,-0.7836612837,-1.2565120371\C,2.3686256814,-0.3125922706, + -0.102060494\C,3.81940733,0.0655172192,-0.1234622885\C,4.2517316364,1. + 3058459821,0.3589743371\C,4.7685885709,-0.8106067538,-0.6579725338\C,5 + .5912435165,1.6671778685,0.2868324547\H,3.5313545305,1.9959504764,0.78 + 52289301\C,6.1109939527,-0.4509453902,-0.7250303723\H,4.4484506275,-1. + 7829051253,-1.016066589\C,6.5273019619,0.7899232783,-0.2553249116\H,5. + 9054533146,2.6381451047,0.655024711\H,6.8330049519,-1.1467619296,-1.13 + 9282514\H,7.5739183666,1.0705621563,-0.304525156\C,0.0288554547,1.8006 + 819993,0.1468742613\C,0.1473809128,0.9060369617,1.2088375347\C,-0.9053 + 241483,0.7777029307,2.1133548223\C,-2.0601543491,1.5335674396,1.952066 + 402\C,-2.202643714,2.4183922917,0.8834358237\C,-1.1391065943,2.5345942 + 751,-0.0140939297\H,0.8376685162,1.9106645481,-0.567233917\H,-0.837065 + 3918,0.0711396999,2.9337679382\H,-2.8741971164,1.4122521097,2.66025473 + 16\H,-1.2237089932,3.2127303954,-0.8581337352\S,1.6170616039,-0.050939 + 0024,1.5189839658\C,-3.454316866,3.2341393293,0.7049362541\H,-4.285092 + 0399,2.8146919456,1.2767653341\H,-3.2998020756,4.263315812,1.046451208 + 3\H,-3.7490130262,3.2793277174,-0.3467293898\\Version=ES64L-G16RevB.01 + \State=1-A\HF=-8316.251878\RMSD=7.347e-09\RMSF=2.995e-06\Dipole=3.5604 + 846,0.3721859,3.2293049\Quadrupole=-28.3990646,22.4080829,5.9909817,-3 + .1181949,-19.6442277,-6.5109082\PG=C01 [X(C22H16I1O2S1)]\\@ + + + SCIENCE IS LONG AND LIFE IS SHORT. + + DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN + Job cpu time: 13 days 3 hours 49 minutes 41.5 seconds. + Elapsed time: 0 days 13 hours 17 minutes 15.5 seconds. + File lengths (MBytes): RWF= 2728 Int= 0 D2E= 0 Chk= 64 Scr= 16 + Normal termination of Gaussian 16 at Sun Mar 17 03:17:44 2019. + Link1: Proceeding to internal job step number 2. + ------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq + ------------------------------------------------------------------- + 1/6=200,8=5,10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=2,71=2,74=-58,82=7,116=1,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/6=200,8=5,10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + ------------------- + Title Card Required + ------------------- + Charge = -1 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + C,0,-1.4559682804,-2.8756093111,2.2204725783 + C,0,-2.8050291834,-2.5480861231,2.3014992414 + C,0,-3.4270479503,-1.9027441684,1.2403622599 + C,0,-2.7265867828,-1.565601203,0.081357792 + C,0,-1.3681377251,-1.8715391692,0.0460744519 + C,0,-0.7289761031,-2.5347638486,1.0857905967 + H,0,-0.9638001222,-3.3925188188,3.0369971588 + H,0,-3.3748100137,-2.8052025659,3.1879359953 + H,0,-4.4805494913,-1.6509799296,1.2851164577 + H,0,0.3244916119,-2.777076704,1.0215148421 + I,0,-0.152767459,-1.319615319,-1.6390683934 + C,0,-3.4760849378,-0.9417077879,-1.1019268932 + O,0,-2.9072486464,-1.0691829306,-2.2146240097 + O,0,-4.5696135344,-0.403763906,-0.8590689191 + C,0,1.8758690044,-0.7836612837,-1.2565120371 + C,0,2.3686256814,-0.3125922706,-0.102060494 + C,0,3.81940733,0.0655172192,-0.1234622885 + C,0,4.2517316364,1.3058459821,0.3589743371 + C,0,4.7685885709,-0.8106067538,-0.6579725338 + C,0,5.5912435165,1.6671778685,0.2868324547 + H,0,3.5313545305,1.9959504764,0.7852289301 + C,0,6.1109939527,-0.4509453902,-0.7250303723 + H,0,4.4484506275,-1.7829051253,-1.016066589 + C,0,6.5273019619,0.7899232783,-0.2553249116 + H,0,5.9054533146,2.6381451047,0.655024711 + H,0,6.8330049519,-1.1467619296,-1.139282514 + H,0,7.5739183666,1.0705621563,-0.304525156 + C,0,0.0288554547,1.8006819993,0.1468742613 + C,0,0.1473809128,0.9060369617,1.2088375347 + C,0,-0.9053241483,0.7777029307,2.1133548223 + C,0,-2.0601543491,1.5335674396,1.952066402 + C,0,-2.202643714,2.4183922917,0.8834358237 + C,0,-1.1391065943,2.5345942751,-0.0140939297 + H,0,0.8376685162,1.9106645481,-0.567233917 + H,0,-0.8370653918,0.0711396999,2.9337679382 + H,0,-2.8741971164,1.4122521097,2.6602547316 + H,0,-1.2237089932,3.2127303954,-0.8581337352 + S,0,1.6170616039,-0.0509390024,1.5189839658 + C,0,-3.454316866,3.2341393293,0.7049362541 + H,0,-4.2850920399,2.8146919456,1.2767653341 + H,0,-3.2998020756,4.263315812,1.0464512083 + H,0,-3.7490130262,3.2793277174,-0.3467293898 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.39 calculate D2E/DX2 analytically ! + ! R3 R(1,7) 1.0845 calculate D2E/DX2 analytically ! + ! R4 R(2,3) 1.389 calculate D2E/DX2 analytically ! + ! R5 R(2,8) 1.0847 calculate D2E/DX2 analytically ! + ! R6 R(3,4) 1.3956 calculate D2E/DX2 analytically ! + ! R7 R(3,9) 1.0841 calculate D2E/DX2 analytically ! + ! R8 R(4,5) 1.3929 calculate D2E/DX2 analytically ! + ! R9 R(4,12) 1.5333 calculate D2E/DX2 analytically ! + ! R10 R(5,6) 1.389 calculate D2E/DX2 analytically ! + ! R11 R(5,11) 2.1498 calculate D2E/DX2 analytically ! + ! R12 R(6,10) 1.0829 calculate D2E/DX2 analytically ! + ! R13 R(11,15) 2.1328 calculate D2E/DX2 analytically ! + ! R14 R(12,13) 1.2562 calculate D2E/DX2 analytically ! + ! R15 R(12,14) 1.2426 calculate D2E/DX2 analytically ! + ! R16 R(15,16) 1.3407 calculate D2E/DX2 analytically ! + ! R17 R(16,17) 1.4994 calculate D2E/DX2 analytically ! + ! R18 R(16,38) 1.8059 calculate D2E/DX2 analytically ! + ! R19 R(17,18) 1.3993 calculate D2E/DX2 analytically ! + ! R20 R(17,19) 1.3979 calculate D2E/DX2 analytically ! + ! R21 R(18,20) 1.3893 calculate D2E/DX2 analytically ! + ! R22 R(18,21) 1.0848 calculate D2E/DX2 analytically ! + ! R23 R(19,22) 1.3914 calculate D2E/DX2 analytically ! + ! R24 R(19,23) 1.0845 calculate D2E/DX2 analytically ! + ! R25 R(20,24) 1.3927 calculate D2E/DX2 analytically ! + ! R26 R(20,25) 1.0849 calculate D2E/DX2 analytically ! + ! R27 R(22,24) 1.3906 calculate D2E/DX2 analytically ! + ! R28 R(22,26) 1.0849 calculate D2E/DX2 analytically ! + ! R29 R(24,27) 1.0847 calculate D2E/DX2 analytically ! + ! R30 R(28,29) 1.3936 calculate D2E/DX2 analytically ! + ! R31 R(28,33) 1.3888 calculate D2E/DX2 analytically ! + ! R32 R(28,34) 1.0845 calculate D2E/DX2 analytically ! + ! R33 R(29,30) 1.3938 calculate D2E/DX2 analytically ! + ! R34 R(29,38) 1.781 calculate D2E/DX2 analytically ! + ! R35 R(30,31) 1.3896 calculate D2E/DX2 analytically ! + ! R36 R(30,35) 1.0849 calculate D2E/DX2 analytically ! + ! R37 R(31,32) 1.3947 calculate D2E/DX2 analytically ! + ! R38 R(31,36) 1.0858 calculate D2E/DX2 analytically ! + ! R39 R(32,33) 1.3965 calculate D2E/DX2 analytically ! + ! R40 R(32,39) 1.5047 calculate D2E/DX2 analytically ! + ! R41 R(33,37) 1.086 calculate D2E/DX2 analytically ! + ! R42 R(39,40) 1.0923 calculate D2E/DX2 analytically ! + ! R43 R(39,41) 1.0953 calculate D2E/DX2 analytically ! + ! R44 R(39,42) 1.0931 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 119.814 calculate D2E/DX2 analytically ! + ! A2 A(2,1,7) 120.574 calculate D2E/DX2 analytically ! + ! A3 A(6,1,7) 119.6117 calculate D2E/DX2 analytically ! + ! A4 A(1,2,3) 119.9565 calculate D2E/DX2 analytically ! + ! A5 A(1,2,8) 120.0921 calculate D2E/DX2 analytically ! + ! A6 A(3,2,8) 119.9483 calculate D2E/DX2 analytically ! + ! A7 A(2,3,4) 121.4614 calculate D2E/DX2 analytically ! + ! A8 A(2,3,9) 120.766 calculate D2E/DX2 analytically ! + ! A9 A(4,3,9) 117.7709 calculate D2E/DX2 analytically ! + ! A10 A(3,4,5) 117.2243 calculate D2E/DX2 analytically ! + ! A11 A(3,4,12) 119.5938 calculate D2E/DX2 analytically ! + ! A12 A(5,4,12) 123.1287 calculate D2E/DX2 analytically ! + ! A13 A(4,5,6) 122.3217 calculate D2E/DX2 analytically ! + ! A14 A(4,5,11) 120.986 calculate D2E/DX2 analytically ! + ! A15 A(6,5,11) 116.6914 calculate D2E/DX2 analytically ! + ! A16 A(1,6,5) 119.1721 calculate D2E/DX2 analytically ! + ! A17 A(1,6,10) 120.1575 calculate D2E/DX2 analytically ! + ! A18 A(5,6,10) 120.668 calculate D2E/DX2 analytically ! + ! A19 A(5,11,15) 117.4935 calculate D2E/DX2 analytically ! + ! A20 A(4,12,13) 114.8934 calculate D2E/DX2 analytically ! + ! A21 A(4,12,14) 117.0949 calculate D2E/DX2 analytically ! + ! A22 A(13,12,14) 127.9917 calculate D2E/DX2 analytically ! + ! A23 A(11,15,16) 126.3221 calculate D2E/DX2 analytically ! + ! A24 A(15,16,17) 115.5903 calculate D2E/DX2 analytically ! + ! A25 A(15,16,38) 132.1372 calculate D2E/DX2 analytically ! + ! A26 A(17,16,38) 112.2695 calculate D2E/DX2 analytically ! + ! A27 A(16,17,18) 121.1675 calculate D2E/DX2 analytically ! + ! A28 A(16,17,19) 120.2905 calculate D2E/DX2 analytically ! + ! A29 A(18,17,19) 118.5267 calculate D2E/DX2 analytically ! + ! A30 A(17,18,20) 120.6989 calculate D2E/DX2 analytically ! + ! A31 A(17,18,21) 119.6149 calculate D2E/DX2 analytically ! + ! A32 A(20,18,21) 119.6836 calculate D2E/DX2 analytically ! + ! A33 A(17,19,22) 120.7647 calculate D2E/DX2 analytically ! + ! A34 A(17,19,23) 119.1905 calculate D2E/DX2 analytically ! + ! A35 A(22,19,23) 120.0434 calculate D2E/DX2 analytically ! + ! A36 A(18,20,24) 120.2929 calculate D2E/DX2 analytically ! + ! A37 A(18,20,25) 119.6294 calculate D2E/DX2 analytically ! + ! A38 A(24,20,25) 120.0777 calculate D2E/DX2 analytically ! + ! A39 A(19,22,24) 120.214 calculate D2E/DX2 analytically ! + ! A40 A(19,22,26) 119.6494 calculate D2E/DX2 analytically ! + ! A41 A(24,22,26) 120.1352 calculate D2E/DX2 analytically ! + ! A42 A(20,24,22) 119.4948 calculate D2E/DX2 analytically ! + ! A43 A(20,24,27) 120.2114 calculate D2E/DX2 analytically ! + ! A44 A(22,24,27) 120.2926 calculate D2E/DX2 analytically ! + ! A45 A(29,28,33) 119.9403 calculate D2E/DX2 analytically ! + ! A46 A(29,28,34) 120.2263 calculate D2E/DX2 analytically ! + ! A47 A(33,28,34) 119.8205 calculate D2E/DX2 analytically ! + ! A48 A(28,29,30) 119.2992 calculate D2E/DX2 analytically ! + ! A49 A(28,29,38) 123.2174 calculate D2E/DX2 analytically ! + ! A50 A(30,29,38) 117.4358 calculate D2E/DX2 analytically ! + ! A51 A(29,30,31) 120.1491 calculate D2E/DX2 analytically ! + ! A52 A(29,30,35) 120.211 calculate D2E/DX2 analytically ! + ! A53 A(31,30,35) 119.6252 calculate D2E/DX2 analytically ! + ! A54 A(30,31,32) 121.2603 calculate D2E/DX2 analytically ! + ! A55 A(30,31,36) 119.1166 calculate D2E/DX2 analytically ! + ! A56 A(32,31,36) 119.6065 calculate D2E/DX2 analytically ! + ! A57 A(31,32,33) 117.8676 calculate D2E/DX2 analytically ! + ! A58 A(31,32,39) 121.3211 calculate D2E/DX2 analytically ! + ! A59 A(33,32,39) 120.8089 calculate D2E/DX2 analytically ! + ! A60 A(28,33,32) 121.4683 calculate D2E/DX2 analytically ! + ! A61 A(28,33,37) 119.0507 calculate D2E/DX2 analytically ! + ! A62 A(32,33,37) 119.481 calculate D2E/DX2 analytically ! + ! A63 A(16,38,29) 105.365 calculate D2E/DX2 analytically ! + ! A64 A(32,39,40) 111.248 calculate D2E/DX2 analytically ! + ! A65 A(32,39,41) 110.7979 calculate D2E/DX2 analytically ! + ! A66 A(32,39,42) 111.1501 calculate D2E/DX2 analytically ! + ! A67 A(40,39,41) 107.7511 calculate D2E/DX2 analytically ! + ! A68 A(40,39,42) 108.33 calculate D2E/DX2 analytically ! + ! A69 A(41,39,42) 107.4074 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) 1.1098 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,8) -179.536 calculate D2E/DX2 analytically ! + ! D3 D(7,1,2,3) -179.0937 calculate D2E/DX2 analytically ! + ! D4 D(7,1,2,8) 0.2605 calculate D2E/DX2 analytically ! + ! D5 D(2,1,6,5) -0.1315 calculate D2E/DX2 analytically ! + ! D6 D(2,1,6,10) 179.3034 calculate D2E/DX2 analytically ! + ! D7 D(7,1,6,5) -179.9299 calculate D2E/DX2 analytically ! + ! D8 D(7,1,6,10) -0.4951 calculate D2E/DX2 analytically ! + ! D9 D(1,2,3,4) -0.1949 calculate D2E/DX2 analytically ! + ! D10 D(1,2,3,9) 179.328 calculate D2E/DX2 analytically ! + ! D11 D(8,2,3,4) -179.5501 calculate D2E/DX2 analytically ! + ! D12 D(8,2,3,9) -0.0271 calculate D2E/DX2 analytically ! + ! D13 D(2,3,4,5) -1.6441 calculate D2E/DX2 analytically ! + ! D14 D(2,3,4,12) 175.7866 calculate D2E/DX2 analytically ! + ! D15 D(9,3,4,5) 178.8192 calculate D2E/DX2 analytically ! + ! D16 D(9,3,4,12) -3.7501 calculate D2E/DX2 analytically ! + ! D17 D(3,4,5,6) 2.6721 calculate D2E/DX2 analytically ! + ! D18 D(3,4,5,11) -176.98 calculate D2E/DX2 analytically ! + ! D19 D(12,4,5,6) -174.66 calculate D2E/DX2 analytically ! + ! D20 D(12,4,5,11) 5.6879 calculate D2E/DX2 analytically ! + ! D21 D(3,4,12,13) -157.8489 calculate D2E/DX2 analytically ! + ! D22 D(3,4,12,14) 20.6575 calculate D2E/DX2 analytically ! + ! D23 D(5,4,12,13) 19.4229 calculate D2E/DX2 analytically ! + ! D24 D(5,4,12,14) -162.0707 calculate D2E/DX2 analytically ! + ! D25 D(4,5,6,1) -1.821 calculate D2E/DX2 analytically ! + ! D26 D(4,5,6,10) 178.7471 calculate D2E/DX2 analytically ! + ! D27 D(11,5,6,1) 177.8451 calculate D2E/DX2 analytically ! + ! D28 D(11,5,6,10) -1.5868 calculate D2E/DX2 analytically ! + ! D29 D(4,5,11,15) 145.9654 calculate D2E/DX2 analytically ! + ! D30 D(6,5,11,15) -33.7055 calculate D2E/DX2 analytically ! + ! D31 D(5,11,15,16) -24.4854 calculate D2E/DX2 analytically ! + ! D32 D(11,15,16,17) -176.4514 calculate D2E/DX2 analytically ! + ! D33 D(11,15,16,38) 4.2376 calculate D2E/DX2 analytically ! + ! D34 D(15,16,17,18) 130.2204 calculate D2E/DX2 analytically ! + ! D35 D(15,16,17,19) -48.3308 calculate D2E/DX2 analytically ! + ! D36 D(38,16,17,18) -50.3317 calculate D2E/DX2 analytically ! + ! D37 D(38,16,17,19) 131.1172 calculate D2E/DX2 analytically ! + ! D38 D(15,16,38,29) -51.7968 calculate D2E/DX2 analytically ! + ! D39 D(17,16,38,29) 128.8747 calculate D2E/DX2 analytically ! + ! D40 D(16,17,18,20) -177.4782 calculate D2E/DX2 analytically ! + ! D41 D(16,17,18,21) 1.9434 calculate D2E/DX2 analytically ! + ! D42 D(19,17,18,20) 1.0979 calculate D2E/DX2 analytically ! + ! D43 D(19,17,18,21) -179.4806 calculate D2E/DX2 analytically ! + ! D44 D(16,17,19,22) 177.7641 calculate D2E/DX2 analytically ! + ! D45 D(16,17,19,23) -2.6707 calculate D2E/DX2 analytically ! + ! D46 D(18,17,19,22) -0.8249 calculate D2E/DX2 analytically ! + ! D47 D(18,17,19,23) 178.7404 calculate D2E/DX2 analytically ! + ! D48 D(17,18,20,24) -0.7164 calculate D2E/DX2 analytically ! + ! D49 D(17,18,20,25) 179.2494 calculate D2E/DX2 analytically ! + ! D50 D(21,18,20,24) 179.8625 calculate D2E/DX2 analytically ! + ! D51 D(21,18,20,25) -0.1717 calculate D2E/DX2 analytically ! + ! D52 D(17,19,22,24) 0.168 calculate D2E/DX2 analytically ! + ! D53 D(17,19,22,26) 179.7246 calculate D2E/DX2 analytically ! + ! D54 D(23,19,22,24) -179.3935 calculate D2E/DX2 analytically ! + ! D55 D(23,19,22,26) 0.1631 calculate D2E/DX2 analytically ! + ! D56 D(18,20,24,22) 0.0385 calculate D2E/DX2 analytically ! + ! D57 D(18,20,24,27) -179.5626 calculate D2E/DX2 analytically ! + ! D58 D(25,20,24,22) -179.9271 calculate D2E/DX2 analytically ! + ! D59 D(25,20,24,27) 0.4718 calculate D2E/DX2 analytically ! + ! D60 D(19,22,24,20) 0.2337 calculate D2E/DX2 analytically ! + ! D61 D(19,22,24,27) 179.8345 calculate D2E/DX2 analytically ! + ! D62 D(26,22,24,20) -179.3207 calculate D2E/DX2 analytically ! + ! D63 D(26,22,24,27) 0.28 calculate D2E/DX2 analytically ! + ! D64 D(33,28,29,30) -1.1486 calculate D2E/DX2 analytically ! + ! D65 D(33,28,29,38) -178.5739 calculate D2E/DX2 analytically ! + ! D66 D(34,28,29,30) -179.8418 calculate D2E/DX2 analytically ! + ! D67 D(34,28,29,38) 2.7329 calculate D2E/DX2 analytically ! + ! D68 D(29,28,33,32) 1.2077 calculate D2E/DX2 analytically ! + ! D69 D(29,28,33,37) -178.7727 calculate D2E/DX2 analytically ! + ! D70 D(34,28,33,32) 179.9063 calculate D2E/DX2 analytically ! + ! D71 D(34,28,33,37) -0.0742 calculate D2E/DX2 analytically ! + ! D72 D(28,29,30,31) 0.1531 calculate D2E/DX2 analytically ! + ! D73 D(28,29,30,35) 178.7529 calculate D2E/DX2 analytically ! + ! D74 D(38,29,30,31) 177.7263 calculate D2E/DX2 analytically ! + ! D75 D(38,29,30,35) -3.6739 calculate D2E/DX2 analytically ! + ! D76 D(28,29,38,16) -29.6923 calculate D2E/DX2 analytically ! + ! D77 D(30,29,38,16) 152.8375 calculate D2E/DX2 analytically ! + ! D78 D(29,30,31,32) 0.8226 calculate D2E/DX2 analytically ! + ! D79 D(29,30,31,36) 179.3306 calculate D2E/DX2 analytically ! + ! D80 D(35,30,31,32) -177.7855 calculate D2E/DX2 analytically ! + ! D81 D(35,30,31,36) 0.7225 calculate D2E/DX2 analytically ! + ! D82 D(30,31,32,33) -0.7722 calculate D2E/DX2 analytically ! + ! D83 D(30,31,32,39) 179.7952 calculate D2E/DX2 analytically ! + ! D84 D(36,31,32,33) -179.273 calculate D2E/DX2 analytically ! + ! D85 D(36,31,32,39) 1.2944 calculate D2E/DX2 analytically ! + ! D86 D(31,32,33,28) -0.2439 calculate D2E/DX2 analytically ! + ! D87 D(31,32,33,37) 179.7364 calculate D2E/DX2 analytically ! + ! D88 D(39,32,33,28) 179.1917 calculate D2E/DX2 analytically ! + ! D89 D(39,32,33,37) -0.828 calculate D2E/DX2 analytically ! + ! D90 D(31,32,39,40) -18.415 calculate D2E/DX2 analytically ! + ! D91 D(31,32,39,41) 101.4271 calculate D2E/DX2 analytically ! + ! D92 D(31,32,39,42) -139.2275 calculate D2E/DX2 analytically ! + ! D93 D(33,32,39,40) 162.169 calculate D2E/DX2 analytically ! + ! D94 D(33,32,39,41) -77.9889 calculate D2E/DX2 analytically ! + ! D95 D(33,32,39,42) 41.3565 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.455968 -2.875609 2.220473 + 2 6 0 -2.805029 -2.548086 2.301499 + 3 6 0 -3.427048 -1.902744 1.240362 + 4 6 0 -2.726587 -1.565601 0.081358 + 5 6 0 -1.368138 -1.871539 0.046074 + 6 6 0 -0.728976 -2.534764 1.085791 + 7 1 0 -0.963800 -3.392519 3.036997 + 8 1 0 -3.374810 -2.805203 3.187936 + 9 1 0 -4.480549 -1.650980 1.285116 + 10 1 0 0.324492 -2.777077 1.021515 + 11 53 0 -0.152767 -1.319615 -1.639068 + 12 6 0 -3.476085 -0.941708 -1.101927 + 13 8 0 -2.907249 -1.069183 -2.214624 + 14 8 0 -4.569614 -0.403764 -0.859069 + 15 6 0 1.875869 -0.783661 -1.256512 + 16 6 0 2.368626 -0.312592 -0.102060 + 17 6 0 3.819407 0.065517 -0.123462 + 18 6 0 4.251732 1.305846 0.358974 + 19 6 0 4.768589 -0.810607 -0.657973 + 20 6 0 5.591244 1.667178 0.286832 + 21 1 0 3.531355 1.995950 0.785229 + 22 6 0 6.110994 -0.450945 -0.725030 + 23 1 0 4.448451 -1.782905 -1.016067 + 24 6 0 6.527302 0.789923 -0.255325 + 25 1 0 5.905453 2.638145 0.655025 + 26 1 0 6.833005 -1.146762 -1.139283 + 27 1 0 7.573918 1.070562 -0.304525 + 28 6 0 0.028855 1.800682 0.146874 + 29 6 0 0.147381 0.906037 1.208838 + 30 6 0 -0.905324 0.777703 2.113355 + 31 6 0 -2.060154 1.533567 1.952066 + 32 6 0 -2.202644 2.418392 0.883436 + 33 6 0 -1.139107 2.534594 -0.014094 + 34 1 0 0.837669 1.910665 -0.567234 + 35 1 0 -0.837065 0.071140 2.933768 + 36 1 0 -2.874197 1.412252 2.660255 + 37 1 0 -1.223709 3.212730 -0.858134 + 38 16 0 1.617062 -0.050939 1.518984 + 39 6 0 -3.454317 3.234139 0.704936 + 40 1 0 -4.285092 2.814692 1.276765 + 41 1 0 -3.299802 4.263316 1.046451 + 42 1 0 -3.749013 3.279328 -0.346729 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390612 0.000000 + 3 C 2.406707 1.389023 0.000000 + 4 C 2.811833 2.429086 1.395565 0.000000 + 5 C 2.396639 2.758498 2.380422 1.392920 0.000000 + 6 C 1.390035 2.405851 2.775416 2.436926 1.389030 + 7 H 1.084499 2.155029 3.393363 3.896261 3.379717 + 8 H 2.150092 1.084679 2.147138 3.406998 3.843144 + 9 H 3.394510 2.155273 1.084091 2.129016 3.357228 + 10 H 2.148778 3.388908 3.858290 3.414769 2.153248 + 11 I 4.360677 4.906292 4.399099 3.105627 2.149756 + 12 C 4.342716 3.822836 2.532255 1.533347 2.574089 + 13 O 5.003946 4.753207 3.591928 2.355972 2.850157 + 14 O 5.028756 4.207264 2.821349 2.372976 3.636358 + 15 C 5.250410 6.138684 5.967215 4.856328 3.661119 + 16 C 5.156621 6.127090 6.157964 5.250225 4.051624 + 17 C 6.478722 7.522933 7.631853 6.749262 5.539996 + 18 C 7.316255 8.271884 8.368725 7.551106 6.463483 + 19 C 7.162038 8.314866 8.483213 7.569298 6.267429 + 20 C 8.604596 9.608576 9.745930 8.926331 7.811112 + 21 H 7.117964 7.943368 7.989138 7.234771 6.285607 + 22 C 8.474308 9.646416 9.846052 8.944023 7.651804 + 23 H 6.821389 8.012784 8.193248 7.261730 5.913434 + 24 C 9.126791 10.235822 10.420011 9.554910 8.337397 + 25 H 9.329665 10.270364 10.395089 9.618352 8.579813 + 26 H 9.109552 10.329298 10.559494 9.646304 8.317999 + 27 H 10.172843 11.296395 11.499934 10.639486 9.420151 + 28 C 5.326557 5.620062 5.182118 4.350703 3.930262 + 29 C 4.230246 4.673500 4.546074 3.954731 3.371015 + 30 C 3.696130 3.834730 3.782328 3.596816 3.392098 + 31 C 4.458466 4.163753 3.766053 3.680833 3.963136 + 32 C 5.511047 5.199969 4.505417 4.097566 4.449841 + 33 C 5.862081 5.828457 5.147651 4.397818 4.412492 + 34 H 5.995039 6.432677 5.999775 5.020858 4.421176 + 35 H 3.094376 3.336613 3.670402 3.792816 3.520627 + 36 H 4.537680 3.977156 3.648416 3.942094 4.459309 + 37 H 6.826393 6.758022 5.952014 5.096444 5.166067 + 38 S 4.232536 5.138381 5.380507 4.819570 3.794135 + 39 C 6.604489 6.033632 5.164784 4.894482 5.554655 + 40 H 6.424489 5.656859 4.794973 4.800511 5.655438 + 41 H 7.466077 6.943712 6.170420 5.936013 6.509111 + 42 H 7.052080 6.470160 5.429216 4.970106 5.688083 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144316 0.000000 + 8 H 3.390072 2.486100 0.000000 + 9 H 3.859418 4.297624 2.485078 0.000000 + 10 H 1.082886 2.469946 4.287074 4.942267 0.000000 + 11 I 3.038661 5.178831 5.990701 5.233580 3.070940 + 12 C 3.856234 5.426670 4.678225 2.685143 4.724613 + 13 O 4.217290 6.062541 5.693859 3.880972 4.881971 + 14 O 4.803554 6.092116 4.855174 2.482138 5.755126 + 15 C 3.916371 5.770969 7.170033 6.900447 3.401453 + 16 C 3.993016 5.517671 7.072781 7.115247 3.393315 + 17 C 5.376946 6.695192 8.423963 8.591841 4.648198 + 18 C 6.331350 7.513202 9.114158 9.265705 5.703721 + 19 C 6.019688 7.292417 9.224119 9.488328 5.141758 + 20 C 7.631502 8.725396 10.431141 10.651186 6.930356 + 21 H 6.226406 7.369700 8.747524 8.817063 5.755136 + 22 C 7.376080 8.535714 10.527787 10.847192 6.476490 + 23 H 5.638160 6.950586 8.939918 9.221708 4.706076 + 24 C 8.093560 9.189604 11.082996 11.379972 7.268333 + 25 H 8.423788 9.446128 11.053007 11.254451 7.784990 + 26 H 8.003815 9.125508 11.210474 11.581384 7.048952 + 27 H 9.158024 10.196936 12.128211 12.459693 8.313657 + 28 C 4.500218 6.025571 6.484379 5.791744 4.669933 + 29 C 3.552781 4.801507 5.485978 5.287901 3.692125 + 30 C 3.472668 4.271684 4.482220 4.400763 3.916761 + 31 C 4.367355 5.161918 4.699002 4.055179 5.013394 + 32 C 5.171692 6.319751 5.828434 4.680811 5.779133 + 33 C 5.203494 6.668625 6.615497 5.511100 5.606109 + 34 H 4.994867 6.660295 7.354297 6.663329 4.976182 + 35 H 3.196473 3.467513 3.844229 4.354162 3.621914 + 36 H 4.760236 5.184339 4.279718 3.722199 5.519742 + 37 H 6.087470 7.672608 7.563956 6.233475 6.465895 + 38 S 3.443971 4.486799 5.940551 6.308382 3.057783 + 39 C 6.391618 7.453441 6.530334 5.025351 7.107344 + 40 H 6.426438 7.256643 6.005364 4.469955 7.251296 + 41 H 7.268052 8.248090 7.386172 6.035729 7.918539 + 42 H 6.706444 7.982515 7.046659 5.244616 7.426006 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.387591 0.000000 + 13 O 2.825092 1.256153 0.000000 + 14 O 4.577741 1.242646 2.245834 0.000000 + 15 C 2.132830 5.356518 4.886483 6.468889 0.000000 + 16 C 3.119922 5.962899 5.733254 6.980010 1.340699 + 17 C 4.471446 7.429408 7.135012 8.434276 2.404630 + 18 C 5.503166 8.179540 7.969640 9.067664 3.552543 + 19 C 5.043945 8.257659 7.836358 9.349223 2.954116 + 20 C 6.754531 9.536843 9.271964 10.432876 4.710895 + 21 H 5.517513 7.829138 7.736263 8.607440 3.825648 + 22 C 6.389426 9.607028 9.161321 10.681553 4.281291 + 23 H 4.666259 7.969520 7.486805 9.124262 2.770285 + 24 C 7.140604 10.187396 9.813556 11.177251 5.011424 + 25 H 7.591362 10.193895 9.982128 11.012389 5.621413 + 26 H 7.005761 10.311197 9.799741 11.430235 4.971799 + 27 H 8.197294 11.260002 10.866547 12.245265 6.067305 + 28 C 3.599838 4.622209 4.736402 5.197828 3.472720 + 29 C 3.626870 4.677959 4.995232 5.314306 3.452637 + 30 C 4.364145 4.461303 5.113716 4.863968 4.639924 + 31 C 4.967396 4.178364 4.985297 4.237112 5.581828 + 32 C 4.953556 4.105312 4.717799 4.074731 5.609527 + 33 C 4.297480 4.327762 4.577758 4.595249 4.652365 + 34 H 3.544644 5.199076 5.061402 5.889011 2.968561 + 35 H 4.828384 4.927181 5.664974 5.342571 5.064498 + 36 H 5.775245 4.478550 5.470197 4.307899 6.536530 + 37 H 4.722175 4.732017 4.796786 4.926876 5.073188 + 38 S 3.836030 5.796791 5.953657 6.637362 2.882229 + 39 C 6.093543 4.550047 5.228929 4.113920 6.957074 + 40 H 6.532281 4.519204 5.401179 3.873138 7.571201 + 41 H 6.948738 5.633727 6.262927 5.198563 7.587041 + 42 H 5.979415 4.296738 4.806989 3.808023 6.998206 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.499397 0.000000 + 18 C 2.525467 1.399309 0.000000 + 19 C 2.513340 1.397941 2.404307 0.000000 + 20 C 3.802104 2.423440 1.389265 2.776479 0.000000 + 21 H 2.732872 2.152967 1.084841 3.389741 2.144676 + 22 C 3.796387 2.424868 2.778172 1.391368 2.404257 + 23 H 2.706086 2.146882 3.386712 1.084474 3.860906 + 24 C 4.305069 2.806215 2.412832 2.411824 1.392737 + 25 H 4.667888 3.402359 2.144169 3.861387 1.084929 + 26 H 4.658578 3.403422 3.863034 2.146270 3.390285 + 27 H 5.389729 3.890919 3.395956 3.396115 2.153289 + 28 C 3.162660 4.177579 4.257057 5.470985 5.565750 + 29 C 2.852620 3.995657 4.210441 5.271376 5.573605 + 30 C 4.100678 5.275760 5.472843 6.511242 6.806816 + 31 C 5.219371 6.405641 6.513809 7.677186 7.831650 + 32 C 5.415347 6.543314 6.570524 7.835844 7.852703 + 33 C 4.518672 5.540322 5.541673 6.819517 6.792686 + 34 H 2.739176 3.534440 3.588801 4.781808 4.835824 + 35 H 4.431699 5.570406 5.835231 6.715760 7.132795 + 36 H 6.171926 7.373406 7.489064 8.623451 8.795556 + 37 H 5.089638 5.989801 5.924357 7.220453 7.081190 + 38 S 1.805851 2.749822 3.182448 3.904914 4.501582 + 39 C 6.865654 7.977059 7.951175 9.264646 9.189796 + 40 H 7.480176 8.671880 8.717587 9.942592 9.991935 + 41 H 7.374896 8.347057 8.139098 9.682390 9.293419 + 42 H 7.098398 8.225534 8.270705 9.453781 9.499517 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.862994 0.000000 + 23 H 4.285497 2.150086 0.000000 + 24 C 3.393075 1.390572 3.394083 0.000000 + 25 H 2.462867 3.389584 4.945815 2.152059 0.000000 + 26 H 4.947856 1.084926 2.471024 2.150717 4.290153 + 27 H 4.287917 2.152198 4.291517 1.084705 2.482303 + 28 C 3.565547 6.543887 5.807525 6.588870 5.957681 + 29 C 3.580312 6.414509 5.538936 6.546804 6.038403 + 30 C 4.788754 7.667772 6.709165 7.800944 7.209345 + 31 C 5.730644 8.824557 7.884843 8.897752 8.145754 + 32 C 5.750377 8.940740 8.092964 8.953247 8.114290 + 33 C 4.768885 7.872918 7.132009 7.866123 7.077024 + 34 H 3.015356 5.780144 5.184752 5.807347 5.263610 + 35 H 5.234903 7.869873 6.853857 8.057349 7.565960 + 36 H 6.699815 9.780865 8.794631 9.862864 9.088786 + 37 H 5.176082 8.199884 7.560074 8.143190 7.310592 + 38 S 2.897011 5.038952 4.176476 5.288259 5.134969 + 39 C 7.095010 10.349871 9.517685 10.321289 9.378859 + 40 H 7.874566 11.079268 10.132608 11.106523 10.211021 + 41 H 7.202353 10.673588 10.042220 10.503859 9.355807 + 42 H 7.478779 10.548829 9.657775 10.573937 9.727453 + 26 27 28 29 30 + 26 H 0.000000 + 27 H 2.482398 0.000000 + 28 C 7.525827 7.593735 0.000000 + 29 C 7.377345 7.580949 1.393630 0.000000 + 30 C 8.611908 8.822101 2.405457 1.393847 0.000000 + 31 C 9.789223 9.905652 2.773812 2.412342 1.389596 + 32 C 9.921928 9.940275 2.429748 2.813489 2.426438 + 33 C 8.852852 8.839940 1.388767 2.408902 2.769000 + 34 H 6.754195 6.793515 1.084539 2.154113 3.392224 + 35 H 8.769436 9.068078 3.392331 2.154431 1.084882 + 36 H 10.733816 10.865992 3.859491 3.390103 2.139676 + 37 H 9.164871 9.071583 2.138420 3.387195 3.854928 + 38 S 5.955944 6.329857 2.798854 1.780998 2.720727 + 39 C 11.332362 11.283707 3.807719 4.318125 3.809867 + 40 H 12.047509 12.090434 4.573293 4.826427 4.033861 + 41 H 11.692739 11.413002 4.237188 4.814640 4.361342 + 42 H 11.497718 11.536429 4.086848 4.820185 4.516271 + 31 32 33 34 35 + 31 C 0.000000 + 32 C 1.394701 0.000000 + 33 C 2.390851 1.396486 0.000000 + 34 H 3.858297 3.406718 2.145435 0.000000 + 35 H 2.144383 3.402684 3.853534 4.294834 0.000000 + 36 H 1.085778 2.149509 3.379694 4.943991 2.454241 + 37 H 3.378824 2.149965 1.086015 2.455458 4.939393 + 38 S 4.027423 4.592567 4.078207 2.967768 2.835358 + 39 C 2.528036 1.504656 2.523206 4.668098 4.671430 + 40 H 2.654743 2.156004 3.412037 5.519083 4.707613 + 41 H 3.131835 2.152690 2.963417 5.025695 5.215494 + 42 H 3.344306 2.155406 2.734389 4.791608 5.434480 + 36 37 38 39 40 + 36 H 0.000000 + 37 H 4.283094 0.000000 + 38 S 4.859509 4.936821 0.000000 + 39 C 2.734791 2.723831 6.096990 0.000000 + 40 H 2.423119 3.753438 6.565511 1.092297 0.000000 + 41 H 3.303644 3.006881 6.558325 1.095313 1.767018 + 42 H 3.645988 2.577427 6.585311 1.093110 1.771723 + 41 42 + 41 H 0.000000 + 42 H 1.763796 0.000000 + Stoichiometry C22H16IO2S(1-) + Framework group C1[X(C22H16IO2S)] + Deg. of freedom 120 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.916966 -1.060510 3.057213 + 2 6 0 -3.227042 -0.644452 2.846504 + 3 6 0 -3.724052 -0.546179 1.553171 + 4 6 0 -2.934527 -0.853335 0.444159 + 5 6 0 -1.615200 -1.229220 0.685642 + 6 6 0 -1.101936 -1.354556 1.970264 + 7 1 0 -1.523194 -1.154832 4.063287 + 8 1 0 -3.864636 -0.406598 3.691151 + 9 1 0 -4.746587 -0.233649 1.374286 + 10 1 0 -0.077463 -1.668163 2.127574 + 11 53 0 -0.265240 -1.635005 -0.937441 + 12 6 0 -3.554202 -0.823787 -0.958083 + 13 8 0 -2.946056 -1.506568 -1.819413 + 14 8 0 -4.596788 -0.163200 -1.102326 + 15 6 0 1.786113 -1.118888 -0.664426 + 16 6 0 2.266036 -0.186667 0.171105 + 17 6 0 3.747471 0.036595 0.110290 + 18 6 0 4.281368 1.324235 -0.012188 + 19 6 0 4.626305 -1.049995 0.145121 + 20 6 0 5.653106 1.515978 -0.120016 + 21 1 0 3.615954 2.180794 -0.032471 + 22 6 0 6.000486 -0.857473 0.042810 + 23 1 0 4.225400 -2.051017 0.260503 + 24 6 0 6.519175 0.425617 -0.092587 + 25 1 0 6.047473 2.521071 -0.226478 + 26 1 0 6.666321 -1.713391 0.076464 + 27 1 0 7.590433 0.577392 -0.169761 + 28 6 0 0.148994 1.939286 -0.829333 + 29 6 0 0.119934 1.657022 0.535104 + 30 6 0 -0.984876 2.048679 1.289298 + 31 6 0 -2.045227 2.710515 0.682168 + 32 6 0 -2.040653 2.982600 -0.685728 + 33 6 0 -0.926699 2.582944 -1.427048 + 34 1 0 0.999993 1.639157 -1.430953 + 35 1 0 -1.032079 1.818694 2.348471 + 36 1 0 -2.902299 2.998241 1.283462 + 37 1 0 -0.897488 2.777828 -2.495035 + 38 16 0 1.464579 0.869333 1.397329 + 39 6 0 -3.190101 3.695105 -1.345346 + 40 1 0 -4.087872 3.657701 -0.724281 + 41 1 0 -2.946957 4.749088 -1.517717 + 42 1 0 -3.424842 3.250664 -2.316046 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.2624480 0.1131863 0.1011965 + Basis read from chk: "Aro_anti_DATS_NH_TS_opt.chk" (5D, 7F) + There are 746 symmetry adapted cartesian basis functions of A symmetry. + There are 716 symmetry adapted basis functions of A symmetry. + 716 basis functions, 1135 primitive gaussians, 746 cartesian basis functions + 117 alpha electrons 117 beta electrons + nuclear repulsion energy 3360.8447618509 Hartrees. + NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 3360.8077715212 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 42. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 3360.8023577889 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 716 RedAO= T EigKep= 1.19D-06 NBF= 716 + NBsUse= 713 1.00D-06 EigRej= 8.98D-07 NBFU= 713 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 37935408. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.10D-14 for 733. + Iteration 1 A*A^-1 deviation from orthogonality is 6.94D-15 for 2461 135. + Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 1021. + Iteration 1 A^-1*A deviation from orthogonality is 4.18D-14 for 3048 2543. + Error on total polarization charges = 0.06431 + SCF Done: E(RwB97XD) = -8316.25187799 A.U. after 1 cycles + NFock= 1 Conv=0.58D-08 -V/T= 2.0006 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.40 + (included in total energy above) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 713 + NBasis= 716 NAE= 117 NBE= 117 NFC= 0 NFV= 0 + NROrb= 713 NOA= 117 NOB= 117 NVA= 596 NVB= 596 + + **** Warning!!: The largest alpha MO coefficient is 0.13411622D+03 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 43 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.7810, EpsInf= 2.0678) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=111111111111111111111111111111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.7810, EpsInf= 2.0678) + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Defaulting to unpruned grid for atomic number 53. + CalDSu exits because no D1Ps are significant. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 126 vectors produced by pass 0 Test12= 6.97D-14 1.00D-09 XBig12= 2.42D+02 5.55D+00. + AX will form 126 AO Fock derivatives at one time. + 126 vectors produced by pass 1 Test12= 6.97D-14 1.00D-09 XBig12= 1.97D+01 5.38D-01. + 126 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 6.46D-01 1.28D-01. + 126 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 1.01D-02 1.07D-02. + 126 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 1.92D-04 1.30D-03. + 126 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 2.16D-06 1.06D-04. + 125 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 1.88D-08 8.83D-06. + 91 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 1.59D-10 7.94D-07. + 12 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 1.19D-12 6.35D-08. + 3 vectors produced by pass 9 Test12= 6.97D-14 1.00D-09 XBig12= 8.54D-15 6.00D-09. + InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 + Solved reduced A of dimension 987 with 129 vectors. + Isotropic polarizability for W= 0.000000 502.75 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- **********-176.56239-165.93128-165.93003-165.92905 + Alpha occ. eigenvalues -- -89.01720 -35.98467 -31.46601 -31.46214 -31.45926 + Alpha occ. eigenvalues -- -23.10912 -23.10866 -23.10657 -23.10386 -23.10360 + Alpha occ. eigenvalues -- -19.17707 -19.17216 -10.36080 -10.32760 -10.31777 + Alpha occ. eigenvalues -- -10.31462 -10.30154 -10.29489 -10.29447 -10.29324 + Alpha occ. eigenvalues -- -10.29288 -10.28994 -10.28835 -10.28680 -10.28653 + Alpha occ. eigenvalues -- -10.28606 -10.28576 -10.28534 -10.28491 -10.28449 + Alpha occ. eigenvalues -- -10.28424 -10.28218 -10.28184 -10.26781 -8.05793 + Alpha occ. eigenvalues -- -6.49180 -6.00733 -6.00302 -5.99717 -4.89684 + Alpha occ. eigenvalues -- -4.88814 -4.88110 -2.15089 -2.14996 -2.14337 + Alpha occ. eigenvalues -- -2.13592 -2.13518 -1.12128 -1.03130 -0.97281 + Alpha occ. eigenvalues -- -0.96710 -0.96437 -0.91544 -0.88007 -0.86236 + Alpha occ. eigenvalues -- -0.85458 -0.84673 -0.84622 -0.83220 -0.81034 + Alpha occ. eigenvalues -- -0.77337 -0.74748 -0.71175 -0.70425 -0.70138 + Alpha occ. eigenvalues -- -0.69541 -0.68117 -0.66848 -0.63001 -0.61970 + Alpha occ. eigenvalues -- -0.59359 -0.57584 -0.56085 -0.55571 -0.54976 + Alpha occ. eigenvalues -- -0.54169 -0.53484 -0.52659 -0.52380 -0.51654 + Alpha occ. eigenvalues -- -0.51000 -0.50409 -0.50396 -0.50233 -0.49761 + Alpha occ. eigenvalues -- -0.49364 -0.48073 -0.46787 -0.46294 -0.46114 + Alpha occ. eigenvalues -- -0.45386 -0.44652 -0.44146 -0.43523 -0.42668 + Alpha occ. eigenvalues -- -0.42298 -0.41827 -0.41071 -0.39768 -0.39204 + Alpha occ. eigenvalues -- -0.37393 -0.35200 -0.33730 -0.33409 -0.32996 + Alpha occ. eigenvalues -- -0.32565 -0.32337 -0.31657 -0.30911 -0.30512 + Alpha occ. eigenvalues -- -0.28186 -0.27127 + Alpha virt. eigenvalues -- 0.01359 0.03831 0.04602 0.04825 0.05208 + Alpha virt. eigenvalues -- 0.05501 0.05810 0.06473 0.06573 0.07312 + Alpha virt. eigenvalues -- 0.07681 0.08264 0.08413 0.08543 0.08867 + Alpha virt. eigenvalues -- 0.09638 0.09893 0.10034 0.10577 0.10665 + Alpha virt. eigenvalues -- 0.11025 0.11423 0.11535 0.12329 0.12435 + Alpha virt. eigenvalues -- 0.12619 0.13052 0.13218 0.13394 0.13737 + Alpha virt. eigenvalues -- 0.14318 0.14813 0.15127 0.15468 0.15537 + Alpha virt. eigenvalues -- 0.15970 0.16244 0.16342 0.16876 0.17187 + Alpha virt. eigenvalues -- 0.17388 0.17970 0.18180 0.18641 0.18917 + Alpha virt. eigenvalues -- 0.19086 0.19723 0.20010 0.20215 0.20339 + Alpha virt. eigenvalues -- 0.20555 0.21181 0.21326 0.21593 0.21805 + Alpha virt. eigenvalues -- 0.22169 0.22385 0.22602 0.22707 0.23055 + Alpha virt. eigenvalues -- 0.23329 0.23522 0.23910 0.24085 0.24226 + Alpha virt. eigenvalues -- 0.24441 0.24764 0.25170 0.25563 0.26144 + Alpha virt. eigenvalues -- 0.26286 0.26602 0.26697 0.26974 0.27293 + Alpha virt. eigenvalues -- 0.27375 0.27558 0.27906 0.28026 0.28125 + Alpha virt. eigenvalues -- 0.28286 0.28590 0.28771 0.28943 0.29194 + Alpha virt. eigenvalues -- 0.29605 0.29722 0.29873 0.30285 0.30372 + Alpha virt. eigenvalues -- 0.30551 0.30872 0.31230 0.31448 0.31707 + Alpha virt. eigenvalues -- 0.32202 0.32315 0.32546 0.32631 0.32818 + Alpha virt. eigenvalues -- 0.33369 0.33678 0.33937 0.34273 0.34500 + Alpha virt. eigenvalues -- 0.34591 0.34896 0.35245 0.35440 0.35546 + Alpha virt. eigenvalues -- 0.36054 0.36315 0.36505 0.37076 0.37172 + Alpha virt. eigenvalues -- 0.37491 0.38042 0.38059 0.38667 0.38783 + Alpha virt. eigenvalues -- 0.39110 0.39431 0.39763 0.40505 0.40640 + Alpha virt. eigenvalues -- 0.41236 0.41544 0.41965 0.42139 0.42998 + Alpha virt. eigenvalues -- 0.43232 0.43608 0.43868 0.44446 0.44547 + Alpha virt. eigenvalues -- 0.45108 0.45346 0.45554 0.46735 0.47072 + Alpha virt. eigenvalues -- 0.47637 0.48385 0.48919 0.49705 0.50067 + Alpha virt. eigenvalues -- 0.51197 0.52578 0.53345 0.54109 0.55118 + Alpha virt. eigenvalues -- 0.55541 0.56739 0.56911 0.57190 0.57504 + Alpha virt. eigenvalues -- 0.59498 0.60005 0.60348 0.60609 0.61197 + Alpha virt. eigenvalues -- 0.62055 0.62358 0.62623 0.63236 0.63453 + Alpha virt. eigenvalues -- 0.63711 0.63871 0.64371 0.64953 0.65340 + Alpha virt. eigenvalues -- 0.65707 0.65976 0.66650 0.67202 0.67872 + Alpha virt. eigenvalues -- 0.67990 0.69056 0.69416 0.69837 0.70200 + Alpha virt. eigenvalues -- 0.70399 0.71104 0.71522 0.72299 0.72608 + Alpha virt. eigenvalues -- 0.73234 0.73903 0.74525 0.75031 0.75139 + Alpha virt. eigenvalues -- 0.76024 0.76141 0.76666 0.77355 0.77543 + Alpha virt. eigenvalues -- 0.78298 0.78423 0.78746 0.78980 0.79241 + Alpha virt. eigenvalues -- 0.79733 0.80538 0.80695 0.80877 0.81071 + Alpha virt. eigenvalues -- 0.81567 0.81724 0.82328 0.82787 0.83033 + Alpha virt. eigenvalues -- 0.83906 0.84009 0.84279 0.84938 0.85369 + Alpha virt. eigenvalues -- 0.85582 0.86199 0.86842 0.87122 0.88007 + Alpha virt. eigenvalues -- 0.88552 0.88848 0.89012 0.89992 0.90794 + Alpha virt. eigenvalues -- 0.91137 0.91941 0.92103 0.92567 0.93305 + Alpha virt. eigenvalues -- 0.93417 0.94001 0.94163 0.94497 0.94945 + Alpha virt. eigenvalues -- 0.95878 0.96320 0.97238 0.97586 0.98037 + Alpha virt. eigenvalues -- 0.98583 0.98938 0.99352 1.00136 1.00384 + Alpha virt. eigenvalues -- 1.01101 1.01639 1.02221 1.02943 1.03451 + Alpha virt. eigenvalues -- 1.03868 1.05946 1.06396 1.06949 1.08023 + Alpha virt. eigenvalues -- 1.08301 1.09535 1.09918 1.10829 1.11489 + Alpha virt. eigenvalues -- 1.11887 1.12191 1.12962 1.13427 1.14074 + Alpha virt. eigenvalues -- 1.14775 1.15256 1.15635 1.16390 1.16951 + Alpha virt. eigenvalues -- 1.18330 1.18935 1.19578 1.20544 1.21742 + Alpha virt. eigenvalues -- 1.22038 1.22305 1.23008 1.23086 1.25186 + Alpha virt. eigenvalues -- 1.25409 1.26134 1.26738 1.27966 1.28893 + Alpha virt. eigenvalues -- 1.29712 1.31708 1.33387 1.33699 1.34723 + Alpha virt. eigenvalues -- 1.36670 1.37856 1.38030 1.39678 1.40804 + Alpha virt. eigenvalues -- 1.41604 1.43252 1.43567 1.45608 1.46265 + Alpha virt. eigenvalues -- 1.47601 1.48233 1.49105 1.52443 1.52774 + Alpha virt. eigenvalues -- 1.53829 1.57759 1.58822 1.59374 1.60188 + Alpha virt. eigenvalues -- 1.60403 1.60743 1.61592 1.62013 1.62391 + Alpha virt. eigenvalues -- 1.63209 1.63958 1.64602 1.65062 1.65263 + Alpha virt. eigenvalues -- 1.65779 1.66207 1.66413 1.66986 1.67523 + Alpha virt. eigenvalues -- 1.68189 1.69424 1.69757 1.70473 1.71295 + Alpha virt. eigenvalues -- 1.72196 1.72915 1.73670 1.74298 1.75431 + Alpha virt. eigenvalues -- 1.75778 1.76395 1.76970 1.77691 1.79478 + Alpha virt. eigenvalues -- 1.79530 1.80508 1.80875 1.81933 1.82792 + Alpha virt. eigenvalues -- 1.83548 1.85424 1.85739 1.86532 1.87026 + Alpha virt. eigenvalues -- 1.87702 1.89649 1.90127 1.90842 1.90927 + Alpha virt. eigenvalues -- 1.91689 1.91926 1.92409 1.93181 1.94100 + Alpha virt. eigenvalues -- 1.95734 1.96890 1.97338 1.99101 2.01356 + Alpha virt. eigenvalues -- 2.01547 2.01706 2.02412 2.02691 2.03427 + Alpha virt. eigenvalues -- 2.04093 2.04285 2.04515 2.04899 2.05227 + Alpha virt. eigenvalues -- 2.05974 2.07002 2.07475 2.07759 2.08568 + Alpha virt. eigenvalues -- 2.09086 2.09447 2.10084 2.10574 2.11722 + Alpha virt. eigenvalues -- 2.12813 2.13455 2.14764 2.15534 2.16744 + Alpha virt. eigenvalues -- 2.17146 2.17732 2.17793 2.18308 2.19626 + Alpha virt. eigenvalues -- 2.20834 2.21635 2.26223 2.27988 2.28733 + Alpha virt. eigenvalues -- 2.29393 2.30668 2.32780 2.33808 2.34958 + Alpha virt. eigenvalues -- 2.37625 2.41949 2.43054 2.43993 2.45077 + Alpha virt. eigenvalues -- 2.46942 2.47762 2.48616 2.49045 2.50208 + Alpha virt. eigenvalues -- 2.51092 2.52282 2.52752 2.53927 2.54227 + Alpha virt. eigenvalues -- 2.55088 2.57990 2.59597 2.59931 2.61840 + Alpha virt. eigenvalues -- 2.67925 2.68634 2.69562 2.70004 2.70692 + Alpha virt. eigenvalues -- 2.73229 2.73882 2.74715 2.75927 2.76428 + Alpha virt. eigenvalues -- 2.79627 2.80016 2.80239 2.81459 2.82693 + Alpha virt. eigenvalues -- 2.83050 2.83837 2.84785 2.85487 2.86016 + Alpha virt. eigenvalues -- 2.86924 2.87674 2.88725 2.88901 2.89747 + Alpha virt. eigenvalues -- 2.90423 2.91056 2.91956 2.92299 2.93018 + Alpha virt. eigenvalues -- 2.93689 2.93861 2.94582 2.94967 2.96221 + Alpha virt. eigenvalues -- 2.96663 2.97608 2.98666 2.98793 2.99322 + Alpha virt. eigenvalues -- 3.00091 3.00954 3.02513 3.03102 3.03781 + Alpha virt. eigenvalues -- 3.04185 3.04525 3.05028 3.06416 3.06726 + Alpha virt. eigenvalues -- 3.07839 3.08630 3.10730 3.14279 3.15466 + Alpha virt. eigenvalues -- 3.15764 3.18232 3.19614 3.21388 3.22678 + Alpha virt. eigenvalues -- 3.24552 3.26248 3.28412 3.29788 3.30529 + Alpha virt. eigenvalues -- 3.31425 3.33858 3.34870 3.37833 3.41274 + Alpha virt. eigenvalues -- 3.44512 3.46577 3.47322 3.48994 3.50193 + Alpha virt. eigenvalues -- 3.52217 3.54258 3.56849 3.58237 3.60558 + Alpha virt. eigenvalues -- 3.61990 3.62594 3.64758 3.67979 3.69018 + Alpha virt. eigenvalues -- 3.71868 3.72564 3.73360 3.76529 3.79495 + Alpha virt. eigenvalues -- 3.82056 3.88337 3.92035 3.94654 3.96130 + Alpha virt. eigenvalues -- 3.96670 4.09945 4.11192 4.13857 4.13960 + Alpha virt. eigenvalues -- 4.17816 4.18775 4.21035 4.22252 4.24317 + Alpha virt. eigenvalues -- 4.24655 4.26146 4.26732 4.28549 4.29389 + Alpha virt. eigenvalues -- 4.35907 4.38841 4.43734 4.44599 4.51988 + Alpha virt. eigenvalues -- 4.77334 4.95174 4.95710 4.95932 5.23761 + Alpha virt. eigenvalues -- 5.26302 5.33846 5.39167 5.79413 6.05829 + Alpha virt. eigenvalues -- 6.25334 6.33381 6.42528 8.20027 17.57764 + Alpha virt. eigenvalues -- 17.72201 17.76996 23.62808 23.72535 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0.410680 -0.033107 0.126317 0.000999 + 25 H 0.460282 -0.000084 -0.004872 0.000670 -0.000581 -0.000124 + 26 H -0.000084 0.459380 -0.004902 0.000237 -0.000347 -0.000021 + 27 H -0.004872 -0.004902 0.458383 -0.000139 0.000074 0.000025 + 28 C 0.000670 0.000237 -0.000139 15.909334 -4.335217 -2.960626 + 29 C -0.000581 -0.000347 0.000074 -4.335217 23.539617 1.595128 + 30 C -0.000124 -0.000021 0.000025 -2.960626 1.595128 10.847883 + 31 C -0.000021 -0.000001 -0.000000 0.048691 -1.565972 -1.314628 + 32 C -0.000009 -0.000000 -0.000001 1.015074 -0.903718 -0.415791 + 33 C 0.000313 0.000024 -0.000008 -3.999918 -3.963451 -1.290381 + 34 H -0.000001 -0.000000 0.000000 0.367295 0.040262 0.031216 + 35 H 0.000000 0.000000 -0.000000 -0.032064 -0.093543 0.438327 + 36 H -0.000000 -0.000000 0.000000 -0.011706 0.011039 -0.054827 + 37 H -0.000000 -0.000000 -0.000000 -0.011442 0.049467 -0.005319 + 38 S 0.000266 0.000461 -0.000369 2.024635 -12.725203 -1.633588 + 39 C 0.000000 -0.000000 -0.000000 -0.195826 -0.217010 0.020025 + 40 H 0.000000 -0.000000 -0.000000 0.010115 0.001541 0.035758 + 41 H -0.000000 -0.000000 0.000000 -0.024428 -0.015040 -0.012939 + 42 H 0.000000 -0.000000 0.000000 0.037463 0.020442 -0.000245 + 31 32 33 34 35 36 + 1 C 0.162302 -0.153056 0.360955 -0.000490 0.002504 -0.000378 + 2 C 0.127609 0.245458 -0.311607 0.000165 0.011507 -0.005679 + 3 C -0.183427 -0.521180 0.413862 -0.000399 -0.019672 0.009486 + 4 C -0.781603 1.048023 -2.355558 -0.006377 -0.004264 -0.005542 + 5 C 1.575899 -0.380118 1.691002 0.005656 0.032271 -0.005089 + 6 C -0.749763 0.059705 0.033786 -0.000098 -0.017886 0.002279 + 7 H -0.000269 0.000089 -0.000033 0.000000 -0.000049 0.000006 + 8 H 0.003115 -0.000003 0.000352 0.000000 0.000075 0.000006 + 9 H -0.008022 0.002545 -0.001989 -0.000000 -0.000057 0.000109 + 10 H -0.000623 -0.002857 0.007173 -0.000006 0.000049 -0.000005 + 11 I 0.011405 0.027602 -0.078318 -0.000989 0.000233 -0.000006 + 12 C -0.107603 -0.219272 0.382682 -0.000214 0.001533 0.003642 + 13 O -0.018539 -0.017559 0.043824 0.000207 -0.000029 0.000004 + 14 O 0.024298 0.047925 -0.069269 -0.000010 0.000035 -0.000649 + 15 C -0.172647 -0.119111 0.316733 -0.001350 0.007870 0.000020 + 16 C -0.462012 0.029154 -0.474067 0.034080 0.000551 0.000639 + 17 C 0.196821 0.254068 -0.928309 -0.014750 -0.000943 -0.000455 + 18 C -0.121955 0.022787 -0.412556 0.007360 -0.001848 0.000198 + 19 C 0.056378 0.024484 0.096503 0.002578 0.000073 -0.000037 + 20 C -0.003096 -0.003989 -0.258881 0.011862 -0.000062 0.000011 + 21 H 0.000938 0.000834 0.012914 -0.000785 -0.000006 -0.000000 + 22 C -0.002262 0.003835 -0.072238 0.000883 -0.000003 0.000000 + 23 H -0.000066 -0.000027 0.000150 -0.000005 0.000000 0.000000 + 24 C 0.001875 0.001390 -0.003537 0.000517 -0.000029 -0.000000 + 25 H -0.000021 -0.000009 0.000313 -0.000001 0.000000 -0.000000 + 26 H -0.000001 -0.000000 0.000024 -0.000000 0.000000 -0.000000 + 27 H -0.000000 -0.000001 -0.000008 0.000000 -0.000000 0.000000 + 28 C 0.048691 1.015074 -3.999918 0.367295 -0.032064 -0.011706 + 29 C -1.565972 -0.903718 -3.963451 0.040262 -0.093543 0.011039 + 30 C -1.314628 -0.415791 -1.290381 0.031216 0.438327 -0.054827 + 31 C 10.965962 -0.513793 -1.796682 0.009922 0.022480 0.439627 + 32 C -0.513793 11.775703 -2.377672 -0.032089 -0.006195 -0.022231 + 33 C -1.796682 -2.377672 17.495618 -0.098005 -0.016203 0.021495 + 34 H 0.009922 -0.032089 -0.098005 0.434806 0.000007 0.000015 + 35 H 0.022480 -0.006195 -0.016203 0.000007 0.442786 -0.005852 + 36 H 0.439627 -0.022231 0.021495 0.000015 -0.005852 0.452589 + 37 H -0.010635 -0.055383 0.403246 -0.004970 0.000020 -0.000113 + 38 S 0.917687 -1.029991 3.395221 -0.011160 0.043928 0.005005 + 39 C 0.017261 -2.149804 0.368366 -0.000471 -0.005684 -0.016626 + 40 H 0.156312 -0.181985 -0.085322 0.000007 0.000005 0.000529 + 41 H 0.022838 0.041721 -0.066738 0.000011 0.000011 -0.000259 + 42 H -0.131080 -0.086786 0.173768 0.000006 -0.000004 0.000549 + 37 38 39 40 41 42 + 1 C -0.000109 1.060033 0.002675 -0.000538 0.000070 0.000041 + 2 C 0.000077 -0.074768 0.000353 0.001155 -0.000142 0.000225 + 3 C 0.000083 0.290001 -0.055667 -0.000436 -0.001756 0.009104 + 4 C 0.003211 -1.839796 -0.057427 0.003467 -0.001646 0.001423 + 5 C -0.002202 1.195056 0.150788 -0.000923 0.002184 -0.013042 + 6 C -0.000703 -0.557784 -0.059629 0.001209 -0.000184 -0.000878 + 7 H -0.000000 0.001748 -0.000029 -0.000000 -0.000000 0.000000 + 8 H -0.000000 0.000454 -0.000029 -0.000001 0.000000 -0.000000 + 9 H -0.000000 -0.000683 0.000678 -0.000003 0.000001 -0.000004 + 10 H -0.000000 0.073775 -0.000057 -0.000000 0.000000 -0.000000 + 11 I -0.000267 -0.142512 0.014397 -0.000000 0.000002 0.000017 + 12 C -0.000361 0.091636 0.027163 -0.003148 0.000841 0.004798 + 13 O -0.000079 -0.010022 0.003363 -0.000010 0.000004 -0.000111 + 14 O -0.000016 -0.005268 0.007841 -0.000848 -0.000000 -0.001148 + 15 C 0.000419 -0.342412 -0.008881 -0.000013 0.000054 -0.000061 + 16 C -0.000006 0.493819 -0.002967 -0.000044 -0.000288 0.000618 + 17 C 0.000744 -3.559715 0.012564 0.000051 -0.000006 -0.000112 + 18 C 0.000014 -1.143995 -0.003635 -0.000009 -0.000008 0.000057 + 19 C -0.000058 0.155985 0.004337 -0.000000 -0.000001 -0.000004 + 20 C 0.000208 -0.791904 0.000061 -0.000000 0.000007 0.000002 + 21 H 0.000002 0.024970 0.000177 -0.000000 0.000000 0.000000 + 22 C 0.000002 -0.698761 -0.000090 -0.000000 -0.000000 0.000000 + 23 H 0.000000 -0.000117 -0.000001 0.000000 0.000000 0.000000 + 24 C -0.000010 -0.122632 0.000215 -0.000000 0.000000 -0.000000 + 25 H -0.000000 0.000266 0.000000 0.000000 -0.000000 0.000000 + 26 H -0.000000 0.000461 -0.000000 -0.000000 -0.000000 -0.000000 + 27 H -0.000000 -0.000369 -0.000000 -0.000000 0.000000 0.000000 + 28 C -0.011442 2.024635 -0.195826 0.010115 -0.024428 0.037463 + 29 C 0.049467 -12.725203 -0.217010 0.001541 -0.015040 0.020442 + 30 C -0.005319 -1.633588 0.020025 0.035758 -0.012939 -0.000245 + 31 C -0.010635 0.917687 0.017261 0.156312 0.022838 -0.131080 + 32 C -0.055383 -1.029991 -2.149804 -0.181985 0.041721 -0.086786 + 33 C 0.403246 3.395221 0.368366 -0.085322 -0.066738 0.173768 + 34 H -0.004970 -0.011160 -0.000471 0.000007 0.000011 0.000006 + 35 H 0.000020 0.043928 -0.005684 0.000005 0.000011 -0.000004 + 36 H -0.000113 0.005005 -0.016626 0.000529 -0.000259 0.000549 + 37 H 0.458783 0.002535 -0.008765 0.000258 0.000144 -0.000070 + 38 S 0.002535 31.586196 -0.298907 -0.000163 0.000069 -0.000310 + 39 C -0.008765 -0.298907 7.757027 0.435781 0.430278 0.358650 + 40 H 0.000258 -0.000163 0.435781 0.497323 -0.022979 -0.024381 + 41 H 0.000144 0.000069 0.430278 -0.022979 0.467140 -0.028237 + 42 H -0.000070 -0.000310 0.358650 -0.024381 -0.028237 0.495849 + Mulliken charges: + 1 + 1 C -0.231709 + 2 C -0.370624 + 3 C -0.799483 + 4 C -0.014115 + 5 C 0.917487 + 6 C -0.208637 + 7 H 0.193659 + 8 H 0.191809 + 9 H 0.188678 + 10 H 0.226418 + 11 I 0.650940 + 12 C -0.164811 + 13 O -0.429740 + 14 O -0.444371 + 15 C -0.752662 + 16 C -0.132873 + 17 C 1.343048 + 18 C -0.364286 + 19 C -0.328698 + 20 C -0.533782 + 21 H 0.208038 + 22 C -0.324598 + 23 H 0.188161 + 24 C -0.223209 + 25 H 0.187512 + 26 H 0.188977 + 27 H 0.188378 + 28 C -0.651017 + 29 C 0.778689 + 30 C -0.150494 + 31 C -0.816721 + 32 C 0.592226 + 33 C -0.557242 + 34 H 0.225312 + 35 H 0.200130 + 36 H 0.182206 + 37 H 0.181294 + 38 S -0.373420 + 39 C -0.530497 + 40 H 0.177290 + 41 H 0.209275 + 42 H 0.183460 + Sum of Mulliken charges = -1.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.038050 + 2 C -0.178815 + 3 C -0.610805 + 4 C -0.014115 + 5 C 0.917487 + 6 C 0.017781 + 11 I 0.650940 + 12 C -0.164811 + 13 O -0.429740 + 14 O -0.444371 + 15 C -0.752662 + 16 C -0.132873 + 17 C 1.343048 + 18 C -0.156248 + 19 C -0.140536 + 20 C -0.346270 + 22 C -0.135621 + 24 C -0.034831 + 28 C -0.425705 + 29 C 0.778689 + 30 C 0.049636 + 31 C -0.634515 + 32 C 0.592226 + 33 C -0.375948 + 38 S -0.373420 + 39 C 0.039529 + APT charges: + 1 + 1 C -0.026624 + 2 C -0.052185 + 3 C -0.107593 + 4 C -0.351320 + 5 C 0.028695 + 6 C -0.241221 + 7 H 0.048970 + 8 H 0.054384 + 9 H 0.076679 + 10 H 0.103484 + 11 I 0.775960 + 12 C 1.787723 + 13 O -1.398562 + 14 O -1.302260 + 15 C -0.267606 + 16 C 0.119018 + 17 C 0.112803 + 18 C -0.144633 + 19 C -0.143633 + 20 C -0.059857 + 21 H 0.080887 + 22 C -0.045739 + 23 H 0.078875 + 24 C -0.123290 + 25 H 0.047115 + 26 H 0.048775 + 27 H 0.056043 + 28 C -0.145253 + 29 C 0.148658 + 30 C -0.124073 + 31 C -0.076486 + 32 C 0.098822 + 33 C -0.066874 + 34 H 0.088615 + 35 H 0.079921 + 36 H 0.049241 + 37 H 0.048247 + 38 S -0.242470 + 39 C 0.043447 + 40 H -0.012949 + 41 H -0.028151 + 42 H -0.015584 + Sum of APT charges = -1.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.022346 + 2 C 0.002200 + 3 C -0.030914 + 4 C -0.351320 + 5 C 0.028695 + 6 C -0.137737 + 11 I 0.775960 + 12 C 1.787723 + 13 O -1.398562 + 14 O -1.302260 + 15 C -0.267606 + 16 C 0.119018 + 17 C 0.112803 + 18 C -0.063746 + 19 C -0.064758 + 20 C -0.012742 + 22 C 0.003036 + 24 C -0.067247 + 28 C -0.056638 + 29 C 0.148658 + 30 C -0.044152 + 31 C -0.027246 + 32 C 0.098822 + 33 C -0.018627 + 38 S -0.242470 + 39 C -0.013236 + Electronic spatial extent (au): = 11228.0575 + Charge= -1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 8.6716 Y= 4.1522 Z= 7.5980 Tot= 12.2543 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -241.0497 YY= -185.9806 ZZ= -189.7535 + XY= -11.2327 XZ= -27.3628 YZ= -13.6879 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -35.4551 YY= 19.6140 ZZ= 15.8411 + XY= -11.2327 XZ= -27.3628 YZ= -13.6879 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 270.4804 YYY= -58.2007 ZZZ= 3.3147 XYY= 5.1839 + XXY= 34.8249 XXZ= 100.9962 XZZ= -22.3087 YZZ= -6.1492 + YYZ= -20.9998 XYZ= 4.9951 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10684.2602 YYYY= -3154.3665 ZZZZ= -1864.3282 XXXY= -98.5454 + XXXZ= -501.4457 YYYX= -56.0606 YYYZ= 22.8491 ZZZX= -124.5204 + ZZZY= 0.1569 XXYY= -2136.2790 XXZZ= -2298.6037 YYZZ= -866.7551 + XXYZ= -75.8197 YYXZ= 17.2299 ZZXY= -65.8807 + N-N= 3.360802357789D+03 E-N=-2.644723809923D+04 KE= 8.311028614173D+03 + Exact polarizability: 647.762 -37.583 412.410 -22.271 8.291 448.076 + Approx polarizability: 450.101 -31.846 316.571 -9.128 8.534 351.754 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Full mass-weighted force constant matrix: + Low frequencies --- -2.9984 -0.0116 -0.0085 0.0064 5.8171 9.3114 + Low frequencies --- 14.4683 22.9833 38.2845 + Diagonal vibrational polarizability: + 230.2995385 291.3416994 408.9025393 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 13.7227 22.8070 38.2170 + Red. masses -- 6.3135 5.7217 4.7694 + Frc consts -- 0.0007 0.0018 0.0041 + IR Inten -- 3.0152 1.1261 0.8801 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.11 -0.15 0.05 0.08 0.09 -0.03 0.06 -0.05 -0.01 + 2 6 0.09 -0.17 0.11 0.06 0.05 -0.01 0.07 0.00 0.01 + 3 6 0.04 -0.12 0.14 0.03 0.00 0.00 0.06 0.04 0.02 + 4 6 0.01 -0.05 0.09 0.01 -0.00 -0.01 0.04 0.03 0.00 + 5 6 0.03 -0.03 0.03 0.03 0.05 -0.03 0.02 -0.03 -0.01 + 6 6 0.08 -0.08 0.00 0.06 0.09 -0.04 0.03 -0.06 -0.02 + 7 1 0.15 -0.19 0.03 0.10 0.12 -0.03 0.07 -0.07 -0.01 + 8 1 0.12 -0.23 0.15 0.07 0.05 0.00 0.09 0.02 0.02 + 9 1 0.03 -0.14 0.19 0.01 -0.03 0.02 0.07 0.08 0.03 + 10 1 0.09 -0.06 -0.05 0.07 0.12 -0.05 0.02 -0.11 -0.04 + 11 53 -0.02 0.06 -0.03 0.01 0.05 -0.04 0.00 -0.05 -0.02 + 12 6 -0.03 0.03 0.12 -0.02 -0.06 0.01 0.02 0.08 0.01 + 13 8 -0.04 0.10 0.05 0.01 -0.03 0.00 -0.00 0.09 -0.02 + 14 8 -0.06 0.01 0.20 -0.06 -0.13 0.02 0.03 0.10 0.04 + 15 6 -0.01 0.01 -0.01 0.00 0.02 -0.02 0.01 -0.05 -0.01 + 16 6 -0.01 0.00 0.00 0.01 0.03 -0.03 -0.02 -0.03 -0.02 + 17 6 -0.01 -0.01 0.03 0.02 -0.03 0.01 -0.03 -0.00 -0.00 + 18 6 0.01 -0.02 0.05 0.08 -0.06 -0.04 -0.07 0.00 -0.19 + 19 6 -0.02 -0.02 0.05 -0.02 -0.06 0.12 0.01 0.04 0.21 + 20 6 0.01 -0.03 0.08 0.09 -0.12 0.01 -0.08 0.04 -0.16 + 21 1 0.01 -0.01 0.04 0.11 -0.03 -0.13 -0.11 -0.03 -0.35 + 22 6 -0.02 -0.03 0.08 -0.01 -0.12 0.18 0.01 0.08 0.25 + 23 1 -0.03 -0.02 0.04 -0.07 -0.04 0.17 0.04 0.04 0.34 + 24 6 -0.00 -0.04 0.10 0.05 -0.15 0.12 -0.04 0.07 0.06 + 25 1 0.02 -0.03 0.09 0.14 -0.14 -0.04 -0.11 0.04 -0.31 + 26 1 -0.03 -0.04 0.10 -0.05 -0.15 0.26 0.04 0.11 0.42 + 27 1 0.00 -0.05 0.12 0.06 -0.20 0.16 -0.04 0.10 0.09 + 28 6 0.07 0.06 -0.05 -0.10 -0.02 -0.02 -0.05 -0.04 -0.02 + 29 6 -0.01 0.01 -0.06 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 + 30 6 -0.06 -0.05 -0.11 0.02 0.04 0.04 0.00 0.02 0.01 + 31 6 -0.05 -0.05 -0.16 -0.03 -0.01 0.07 0.02 0.06 0.03 + 32 6 0.03 -0.01 -0.15 -0.12 -0.07 0.06 -0.00 0.06 0.03 + 33 6 0.09 0.05 -0.09 -0.15 -0.07 0.01 -0.03 0.00 0.00 + 34 1 0.11 0.10 -0.01 -0.12 -0.02 -0.06 -0.07 -0.07 -0.03 + 35 1 -0.12 -0.09 -0.13 0.09 0.08 0.05 0.02 0.03 0.01 + 36 1 -0.09 -0.10 -0.20 0.00 -0.00 0.11 0.04 0.10 0.04 + 37 1 0.14 0.09 -0.09 -0.22 -0.11 0.00 -0.05 -0.01 0.00 + 38 16 -0.03 0.02 -0.02 0.05 0.10 -0.06 -0.03 -0.03 -0.02 + 39 6 0.04 -0.03 -0.20 -0.17 -0.12 0.10 0.02 0.11 0.05 + 40 1 0.05 0.07 -0.18 -0.16 -0.21 0.11 0.02 0.13 0.05 + 41 1 0.08 -0.06 -0.31 -0.25 -0.09 0.15 0.06 0.11 0.07 + 42 1 0.01 -0.12 -0.15 -0.15 -0.09 0.09 -0.00 0.14 0.04 + 4 5 6 + A A A + Frequencies -- 42.4641 50.6425 61.9739 + Red. masses -- 5.3584 6.2719 1.1238 + Frc consts -- 0.0057 0.0095 0.0025 + IR Inten -- 0.2685 6.6431 0.6870 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.12 0.06 -0.00 0.02 0.00 -0.01 -0.01 -0.02 0.01 + 2 6 0.13 0.10 0.02 0.03 0.06 -0.00 -0.01 -0.03 0.01 + 3 6 0.09 0.08 0.04 0.04 0.10 0.00 -0.01 -0.02 0.01 + 4 6 0.05 0.02 0.02 0.02 0.09 -0.01 -0.00 -0.01 0.01 + 5 6 0.05 -0.01 -0.00 0.00 0.02 -0.02 -0.00 -0.00 0.01 + 6 6 0.08 0.00 -0.02 -0.00 -0.02 -0.02 -0.00 -0.01 0.01 + 7 1 0.14 0.07 -0.01 0.02 -0.03 -0.01 -0.01 -0.03 0.01 + 8 1 0.16 0.15 0.04 0.05 0.08 0.00 -0.02 -0.04 0.01 + 9 1 0.10 0.11 0.06 0.05 0.14 0.00 -0.01 -0.02 0.00 + 10 1 0.07 -0.03 -0.03 -0.02 -0.08 -0.02 -0.00 -0.00 0.01 + 11 53 -0.00 -0.06 -0.03 0.02 -0.02 0.00 0.00 -0.00 0.01 + 12 6 0.01 -0.02 0.04 0.01 0.17 -0.01 0.01 0.00 0.00 + 13 8 -0.05 -0.09 0.06 0.10 0.38 -0.10 -0.01 -0.02 0.01 + 14 8 0.04 0.03 0.04 -0.09 0.04 0.09 0.03 0.04 -0.01 + 15 6 -0.01 0.00 -0.07 0.01 -0.05 0.05 0.00 0.01 -0.01 + 16 6 -0.03 0.00 -0.06 0.00 -0.03 0.04 0.00 0.01 -0.01 + 17 6 -0.03 0.01 -0.01 0.00 -0.01 0.03 0.00 0.00 -0.01 + 18 6 -0.01 0.02 0.18 -0.02 0.00 0.09 0.01 0.00 -0.00 + 19 6 -0.03 0.00 -0.13 0.02 0.00 -0.06 -0.00 -0.00 -0.00 + 20 6 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-0.27 -0.05 -0.01 0.01 -0.01 + 38 16 -0.06 -0.03 -0.06 -0.01 -0.02 0.02 0.00 0.01 -0.01 + 39 6 -0.01 0.13 0.03 -0.08 -0.19 -0.04 -0.00 0.02 0.01 + 40 1 0.00 0.17 0.06 -0.14 -0.41 -0.14 -0.15 -0.45 -0.23 + 41 1 0.03 0.12 0.03 -0.21 -0.13 0.15 -0.21 0.16 0.55 + 42 1 -0.06 0.14 0.04 0.08 -0.07 -0.13 0.34 0.40 -0.25 + 7 8 9 + A A A + Frequencies -- 67.7099 78.1944 90.6629 + Red. masses -- 5.5813 6.5065 4.0992 + Frc consts -- 0.0151 0.0234 0.0199 + IR Inten -- 4.4119 11.2708 0.4566 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.08 -0.13 0.02 -0.10 -0.00 0.02 -0.04 -0.08 0.01 + 2 6 -0.09 -0.16 -0.00 -0.10 -0.01 0.01 -0.06 -0.15 0.01 + 3 6 -0.04 -0.10 -0.01 -0.08 0.00 -0.00 -0.05 -0.12 0.01 + 4 6 0.00 -0.02 -0.00 -0.07 0.02 0.01 -0.02 -0.03 0.01 + 5 6 -0.00 -0.02 0.02 -0.07 0.02 0.02 -0.01 0.02 0.01 + 6 6 -0.04 -0.06 0.04 -0.09 0.01 0.03 -0.01 0.01 0.01 + 7 1 -0.11 -0.17 0.03 -0.12 -0.01 0.02 -0.05 -0.10 0.01 + 8 1 -0.13 -0.23 -0.01 -0.12 -0.02 -0.00 -0.09 -0.23 0.02 + 9 1 -0.04 -0.10 -0.03 -0.08 0.00 -0.01 -0.07 -0.17 0.01 + 10 1 -0.04 -0.05 0.05 -0.09 0.02 0.04 0.00 0.06 0.01 + 11 53 0.04 -0.04 0.06 -0.04 -0.00 0.03 -0.01 0.04 -0.00 + 12 6 0.05 0.08 -0.02 -0.07 0.04 0.01 -0.01 -0.04 0.01 + 13 8 0.06 0.12 -0.05 -0.10 0.03 -0.00 -0.00 -0.04 0.02 + 14 8 0.06 0.10 -0.01 -0.06 0.06 0.02 -0.01 -0.04 -0.01 + 15 6 0.02 0.02 0.01 0.03 0.00 -0.14 -0.00 -0.02 0.01 + 16 6 0.01 0.06 -0.04 0.08 -0.01 -0.16 0.01 -0.02 0.01 + 17 6 0.02 0.02 -0.02 0.08 0.01 -0.15 0.01 -0.01 0.01 + 18 6 0.08 0.00 0.01 0.05 0.03 -0.08 -0.01 -0.00 0.01 + 19 6 -0.03 -0.02 -0.04 0.11 0.04 -0.08 0.02 0.00 0.00 + 20 6 0.09 -0.06 0.01 0.06 0.08 0.12 -0.01 0.02 0.00 + 21 1 0.12 0.03 0.02 0.03 0.01 -0.14 -0.02 -0.01 0.01 + 22 6 -0.02 -0.08 -0.04 0.12 0.09 0.12 0.02 0.02 -0.00 + 23 1 -0.07 0.00 -0.05 0.13 0.02 -0.14 0.04 -0.00 -0.00 + 24 6 0.04 -0.11 -0.02 0.09 0.12 0.23 0.00 0.03 -0.00 + 25 1 0.14 -0.08 0.03 0.04 0.10 0.20 -0.03 0.03 0.00 + 26 1 -0.06 -0.12 -0.06 0.14 0.12 0.19 0.03 0.03 -0.01 + 27 1 0.05 -0.15 -0.02 0.10 0.16 0.41 -0.00 0.05 -0.00 + 28 6 -0.11 0.04 -0.08 0.05 0.00 -0.06 -0.06 -0.19 -0.04 + 29 6 -0.06 0.04 -0.08 0.08 -0.04 -0.06 0.03 -0.01 -0.01 + 30 6 -0.04 0.02 -0.05 0.09 -0.09 -0.03 0.11 0.18 0.03 + 31 6 -0.05 0.04 -0.00 0.06 -0.10 0.01 0.13 0.20 0.02 + 32 6 -0.09 0.08 0.01 0.02 -0.06 0.02 0.04 0.02 -0.02 + 33 6 -0.12 0.06 -0.04 0.02 -0.01 -0.01 -0.05 -0.19 -0.05 + 34 1 -0.12 0.04 -0.11 0.04 0.04 -0.08 -0.12 -0.33 -0.07 + 35 1 -0.01 0.01 -0.05 0.12 -0.12 -0.04 0.18 0.34 0.06 + 36 1 -0.03 0.04 0.03 0.07 -0.14 0.04 0.20 0.36 0.05 + 37 1 -0.15 0.08 -0.04 -0.01 0.02 -0.01 -0.12 -0.34 -0.08 + 38 16 -0.00 0.11 -0.09 0.10 -0.06 -0.11 0.01 -0.02 0.01 + 39 6 -0.08 0.12 0.05 -0.02 -0.09 0.06 0.07 0.05 -0.02 + 40 1 0.02 0.40 0.21 0.04 -0.03 0.14 0.07 0.09 -0.02 + 41 1 0.06 0.04 -0.22 -0.01 -0.11 -0.04 0.11 0.04 -0.02 + 42 1 -0.33 -0.05 0.19 -0.11 -0.16 0.12 0.05 0.06 -0.02 + 10 11 12 + A A A + Frequencies -- 96.5808 120.8362 132.6364 + Red. masses -- 7.7902 6.7389 6.3368 + Frc consts -- 0.0428 0.0580 0.0657 + IR Inten -- 3.0162 13.7280 55.7327 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.10 0.01 -0.01 0.08 0.04 0.05 0.11 0.03 + 2 6 0.03 -0.02 0.01 -0.01 0.07 0.02 -0.02 -0.11 0.02 + 3 6 0.05 0.08 0.01 0.00 0.02 0.01 -0.03 -0.16 0.02 + 4 6 0.05 0.08 0.01 0.02 0.00 0.03 0.04 -0.04 0.03 + 5 6 0.02 -0.00 0.01 0.03 0.03 0.05 0.06 0.08 0.04 + 6 6 0.00 -0.08 0.01 0.01 0.05 0.06 0.09 0.18 0.04 + 7 1 -0.03 -0.18 0.02 -0.02 0.11 0.05 0.06 0.19 0.03 + 8 1 0.03 -0.03 0.02 -0.02 0.09 0.00 -0.06 -0.21 0.02 + 9 1 0.07 0.15 0.02 0.00 0.01 -0.01 -0.06 -0.29 0.02 + 10 1 -0.01 -0.14 0.01 0.01 0.07 0.09 0.12 0.30 0.05 + 11 53 -0.00 0.04 -0.01 0.00 0.09 0.01 -0.05 -0.01 -0.01 + 12 6 0.08 0.10 0.00 0.08 -0.01 0.01 0.15 0.02 -0.01 + 13 8 -0.11 -0.20 0.11 0.13 -0.00 0.04 0.23 0.06 0.01 + 14 8 0.28 0.39 -0.10 0.08 -0.03 -0.05 0.18 0.04 -0.09 + 15 6 -0.00 0.05 -0.03 0.04 -0.13 0.04 -0.08 -0.15 0.06 + 16 6 -0.01 0.02 0.01 0.04 -0.11 0.02 -0.05 -0.10 -0.02 + 17 6 -0.01 0.01 0.02 0.03 -0.07 0.04 -0.06 -0.08 -0.04 + 18 6 0.00 0.01 0.00 -0.02 -0.05 0.03 -0.11 -0.06 -0.01 + 19 6 -0.02 0.00 0.02 0.08 -0.04 0.03 -0.02 -0.05 -0.05 + 20 6 0.01 -0.01 -0.02 -0.03 0.00 -0.01 -0.12 0.01 0.04 + 21 1 0.01 0.01 0.00 -0.06 -0.08 0.04 -0.15 -0.09 -0.01 + 22 6 -0.02 -0.01 -0.00 0.07 0.02 -0.02 -0.02 0.02 0.00 + 23 1 -0.03 0.01 0.03 0.12 -0.06 0.03 0.02 -0.07 -0.09 + 24 6 -0.01 -0.02 -0.02 0.01 0.04 -0.04 -0.08 0.05 0.06 + 25 1 0.01 -0.01 -0.03 -0.08 0.02 -0.02 -0.17 0.03 0.08 + 26 1 -0.02 -0.02 -0.00 0.10 0.05 -0.04 0.01 0.05 0.00 + 27 1 -0.01 -0.03 -0.04 0.00 0.08 -0.08 -0.08 0.10 0.12 + 28 6 -0.03 -0.08 0.02 -0.11 -0.14 -0.09 0.06 0.12 -0.00 + 29 6 -0.02 -0.02 0.03 -0.09 -0.18 -0.10 0.06 0.08 -0.01 + 30 6 -0.02 -0.01 0.02 -0.09 -0.23 -0.08 0.06 0.06 0.01 + 31 6 -0.04 -0.06 -0.00 -0.07 -0.16 -0.03 0.03 0.02 0.02 + 32 6 -0.05 -0.13 -0.01 -0.05 -0.03 -0.01 0.01 0.02 0.02 + 33 6 -0.05 -0.13 -0.00 -0.09 -0.07 -0.05 0.03 0.10 0.01 + 34 1 -0.03 -0.09 0.02 -0.12 -0.13 -0.11 0.06 0.15 -0.01 + 35 1 -0.01 0.04 0.03 -0.10 -0.30 -0.10 0.08 0.04 0.00 + 36 1 -0.04 -0.05 -0.01 -0.06 -0.17 -0.01 0.02 -0.02 0.03 + 37 1 -0.07 -0.19 -0.02 -0.09 0.00 -0.03 0.02 0.12 0.02 + 38 16 -0.01 -0.00 0.03 -0.05 -0.08 -0.07 0.03 0.01 -0.04 + 39 6 -0.10 -0.23 -0.06 0.04 0.19 0.08 -0.08 -0.12 0.02 + 40 1 -0.05 -0.11 0.02 0.06 0.31 0.12 -0.06 -0.18 0.05 + 41 1 -0.10 -0.27 -0.28 0.21 0.16 0.13 -0.20 -0.10 -0.04 + 42 1 -0.17 -0.41 0.04 -0.09 0.29 0.07 -0.07 -0.19 0.05 + 13 14 15 + A A A + Frequencies -- 141.4349 150.6404 164.4304 + Red. masses -- 6.1065 6.0686 8.0245 + Frc consts -- 0.0720 0.0811 0.1278 + IR Inten -- 11.0489 10.5419 16.9908 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.10 -0.19 0.06 -0.03 -0.16 -0.02 0.03 -0.07 -0.00 + 2 6 -0.01 0.07 0.01 0.03 0.02 -0.01 0.06 0.03 0.00 + 3 6 0.07 0.19 -0.01 0.04 0.13 -0.00 0.04 0.06 0.01 + 4 6 0.07 0.08 0.03 -0.01 0.06 -0.01 0.00 -0.02 0.01 + 5 6 0.03 -0.04 0.07 -0.03 -0.03 -0.03 -0.02 -0.08 0.00 + 6 6 -0.06 -0.22 0.09 -0.04 -0.16 -0.04 0.00 -0.11 -0.01 + 7 1 -0.18 -0.34 0.08 -0.05 -0.28 -0.03 0.03 -0.09 -0.01 + 8 1 -0.01 0.14 -0.01 0.05 0.05 0.00 0.09 0.09 0.01 + 9 1 0.12 0.33 -0.05 0.06 0.23 0.01 0.05 0.13 0.03 + 10 1 -0.11 -0.37 0.12 -0.07 -0.25 -0.06 -0.01 -0.16 -0.03 + 11 53 -0.01 0.04 0.01 -0.03 -0.00 -0.01 -0.08 -0.02 -0.02 + 12 6 0.11 -0.03 0.01 -0.04 -0.01 -0.00 0.07 -0.01 -0.02 + 13 8 0.22 -0.01 0.06 -0.06 -0.08 0.04 0.15 0.02 0.00 + 14 8 0.02 -0.20 -0.06 -0.05 -0.03 -0.02 0.06 -0.05 -0.08 + 15 6 -0.04 0.03 -0.09 0.04 -0.19 0.20 -0.11 0.04 0.09 + 16 6 -0.02 0.02 -0.09 0.04 -0.12 0.12 -0.04 0.08 0.01 + 17 6 -0.03 0.02 -0.09 0.04 -0.11 0.13 -0.03 0.05 -0.09 + 18 6 -0.01 0.01 -0.08 -0.04 -0.07 0.12 -0.00 0.04 -0.07 + 19 6 -0.06 -0.00 -0.06 0.12 -0.05 0.07 -0.06 0.03 -0.09 + 20 6 0.00 -0.02 -0.01 -0.06 0.03 0.03 0.01 0.02 0.04 + 21 1 0.01 0.02 -0.12 -0.09 -0.11 0.17 0.02 0.06 -0.09 + 22 6 -0.05 -0.03 0.03 0.11 0.05 -0.04 -0.05 0.01 0.00 + 23 1 -0.09 0.01 -0.07 0.21 -0.08 0.08 -0.08 0.04 -0.13 + 24 6 -0.02 -0.04 0.06 0.01 0.09 -0.07 -0.01 0.01 0.10 + 25 1 0.03 -0.03 0.01 -0.14 0.06 0.01 0.03 0.02 0.08 + 26 1 -0.07 -0.04 0.07 0.17 0.10 -0.10 -0.07 -0.00 0.02 + 27 1 -0.01 -0.06 0.14 -0.00 0.16 -0.17 -0.00 -0.01 0.21 + 28 6 0.01 0.06 -0.00 0.02 0.10 -0.08 0.00 -0.12 0.06 + 29 6 0.01 0.04 -0.01 0.06 0.06 -0.09 0.00 -0.03 0.08 + 30 6 0.03 0.08 -0.00 0.07 0.03 -0.05 -0.04 -0.10 0.04 + 31 6 0.03 0.08 0.00 0.04 0.02 0.00 -0.04 -0.12 -0.00 + 32 6 0.00 0.04 -0.01 -0.01 0.04 0.01 0.03 -0.09 0.00 + 33 6 0.01 0.06 -0.00 -0.02 0.09 -0.04 0.01 -0.17 0.02 + 34 1 0.01 0.05 -0.01 0.01 0.13 -0.11 0.02 -0.12 0.10 + 35 1 0.03 0.08 0.00 0.11 0.00 -0.05 -0.06 -0.08 0.05 + 36 1 0.03 0.09 0.01 0.06 -0.01 0.04 -0.06 -0.11 -0.03 + 37 1 0.01 0.04 -0.01 -0.06 0.11 -0.03 0.03 -0.19 0.02 + 38 16 -0.06 -0.10 -0.02 0.07 0.12 -0.05 0.17 0.24 0.03 + 39 6 -0.05 -0.06 -0.03 -0.09 -0.02 0.07 0.18 0.13 -0.02 + 40 1 -0.06 -0.14 -0.04 -0.05 -0.07 0.13 0.14 0.27 -0.07 + 41 1 -0.15 -0.04 -0.03 -0.16 -0.01 0.06 0.40 0.09 0.05 + 42 1 0.00 -0.09 -0.02 -0.12 -0.04 0.09 0.15 0.23 -0.06 + 16 17 18 + A A A + Frequencies -- 203.8107 216.4684 231.1767 + Red. masses -- 7.7366 6.9573 5.6231 + Frc consts -- 0.1893 0.1921 0.1771 + IR Inten -- 4.0389 13.3576 3.6507 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.05 -0.11 -0.02 -0.02 -0.10 -0.00 -0.09 0.01 0.05 + 2 6 -0.05 -0.13 -0.01 -0.05 -0.16 0.04 -0.09 -0.00 0.03 + 3 6 0.02 0.10 -0.02 0.00 0.10 0.04 -0.03 0.03 0.01 + 4 6 0.05 0.23 -0.03 0.04 0.26 0.02 0.02 0.04 0.05 + 5 6 0.06 0.24 -0.04 0.05 0.28 -0.02 0.01 0.03 0.05 + 6 6 0.02 0.13 -0.03 0.04 0.18 -0.03 -0.04 0.04 0.07 + 7 1 -0.10 -0.30 -0.02 -0.06 -0.29 -0.01 -0.12 -0.01 0.06 + 8 1 -0.11 -0.33 -0.00 -0.11 -0.42 0.06 -0.13 -0.04 0.02 + 9 1 0.02 0.08 -0.02 -0.02 0.05 0.06 -0.02 0.02 -0.03 + 10 1 0.02 0.13 -0.03 0.05 0.21 -0.05 -0.04 0.06 0.12 + 11 53 0.11 0.01 0.02 -0.05 -0.06 -0.03 -0.01 -0.03 -0.05 + 12 6 -0.06 0.05 0.02 0.02 0.07 0.03 0.03 0.01 0.05 + 13 8 -0.11 -0.07 0.08 0.08 -0.02 0.15 0.06 0.02 0.07 + 14 8 -0.12 -0.03 0.02 -0.05 -0.08 -0.08 0.01 -0.02 0.04 + 15 6 -0.07 -0.08 0.03 0.04 0.01 -0.03 -0.01 0.16 -0.13 + 16 6 -0.07 -0.05 -0.02 0.05 0.01 -0.02 -0.03 0.08 -0.01 + 17 6 -0.12 -0.06 -0.08 0.09 0.02 0.03 -0.05 0.09 0.12 + 18 6 -0.17 -0.05 -0.08 0.13 0.02 0.04 -0.02 0.08 0.17 + 19 6 -0.13 -0.06 -0.11 0.12 0.04 0.05 -0.10 0.06 0.17 + 20 6 -0.18 -0.01 0.02 0.13 0.01 -0.02 -0.03 0.02 0.01 + 21 1 -0.20 -0.08 -0.12 0.15 0.03 0.05 0.01 0.11 0.24 + 22 6 -0.13 -0.02 -0.01 0.12 0.02 0.00 -0.11 -0.00 0.03 + 23 1 -0.13 -0.06 -0.16 0.13 0.03 0.07 -0.15 0.09 0.24 + 24 6 -0.16 0.00 0.10 0.14 0.01 -0.06 -0.08 -0.03 -0.13 + 25 1 -0.19 -0.01 0.06 0.13 0.01 -0.03 0.02 -0.00 -0.03 + 26 1 -0.11 -0.00 0.01 0.11 0.01 -0.01 -0.13 -0.02 -0.01 + 27 1 -0.16 0.03 0.23 0.14 0.00 -0.12 -0.09 -0.08 -0.33 + 28 6 0.02 -0.02 0.00 -0.04 0.01 0.08 0.08 -0.02 -0.11 + 29 6 0.02 -0.01 0.00 -0.07 0.00 0.07 0.10 -0.02 -0.11 + 30 6 0.00 -0.06 0.00 -0.10 0.00 0.04 0.13 -0.07 -0.06 + 31 6 -0.00 -0.08 0.00 -0.09 -0.00 -0.00 0.11 -0.09 -0.01 + 32 6 0.01 -0.05 0.01 -0.05 0.01 -0.00 0.07 -0.07 0.00 + 33 6 0.02 -0.04 0.00 -0.02 0.01 0.04 0.04 -0.04 -0.07 + 34 1 0.04 0.01 0.01 -0.02 0.02 0.10 0.06 -0.01 -0.14 + 35 1 0.00 -0.09 -0.00 -0.14 -0.00 0.03 0.18 -0.10 -0.07 + 36 1 -0.02 -0.10 -0.01 -0.11 -0.01 -0.03 0.12 -0.12 0.01 + 37 1 0.02 -0.02 0.01 0.03 0.02 0.05 -0.01 -0.02 -0.06 + 38 16 0.05 0.05 -0.03 -0.03 -0.03 0.02 0.01 0.02 -0.02 + 39 6 0.05 0.02 0.03 0.01 0.03 -0.09 0.02 -0.01 0.16 + 40 1 0.05 0.07 0.03 -0.04 0.06 -0.15 0.10 -0.02 0.27 + 41 1 0.12 0.01 0.05 0.06 0.02 -0.08 0.03 -0.01 0.18 + 42 1 0.02 0.06 0.02 0.07 0.03 -0.10 -0.12 0.04 0.16 + 19 20 21 + A A A + Frequencies -- 234.0934 271.4579 288.3782 + Red. masses -- 8.3368 7.0667 6.1590 + Frc consts -- 0.2692 0.3068 0.3018 + IR Inten -- 14.0712 2.5992 14.0284 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.24 -0.09 -0.12 -0.06 -0.03 0.01 -0.07 -0.01 -0.00 + 2 6 0.22 -0.11 -0.06 -0.03 -0.02 -0.14 -0.06 -0.03 -0.10 + 3 6 0.11 -0.01 -0.02 0.12 0.02 -0.18 0.07 0.03 -0.13 + 4 6 0.01 0.07 -0.11 0.21 -0.01 -0.09 0.15 0.02 -0.05 + 5 6 0.01 0.09 -0.12 0.18 0.02 0.05 0.12 0.03 0.03 + 6 6 0.15 0.01 -0.19 0.08 0.02 0.10 0.05 0.05 0.07 + 7 1 0.28 -0.16 -0.15 -0.19 -0.06 0.06 -0.16 -0.04 0.03 + 8 1 0.26 -0.20 -0.01 -0.13 -0.03 -0.21 -0.14 -0.07 -0.15 + 9 1 0.07 -0.03 0.12 0.15 0.04 -0.30 0.09 0.03 -0.23 + 10 1 0.16 -0.02 -0.32 0.07 0.03 0.20 0.05 0.08 0.15 + 11 53 -0.07 0.02 0.12 -0.05 0.01 0.04 -0.04 -0.00 -0.02 + 12 6 -0.02 0.01 -0.14 0.09 -0.03 -0.05 0.07 -0.02 0.01 + 13 8 -0.01 -0.01 -0.11 -0.10 -0.02 -0.18 -0.08 -0.04 -0.08 + 14 8 -0.04 -0.04 -0.18 0.05 -0.04 0.21 0.05 -0.01 0.20 + 15 6 -0.01 0.08 -0.03 0.04 0.05 -0.21 0.00 -0.06 0.20 + 16 6 -0.01 0.05 0.00 -0.00 -0.03 -0.10 -0.01 0.02 0.13 + 17 6 -0.02 0.06 0.03 -0.00 -0.07 0.06 0.01 0.06 -0.05 + 18 6 0.00 0.06 0.04 -0.05 -0.05 0.11 0.06 0.04 -0.13 + 19 6 -0.06 0.04 0.05 0.03 -0.05 0.10 -0.00 0.05 -0.11 + 20 6 0.01 0.01 0.00 -0.07 0.00 0.02 0.09 -0.01 -0.03 + 21 1 0.02 0.08 0.06 -0.08 -0.08 0.15 0.10 0.07 -0.18 + 22 6 -0.06 -0.01 0.01 0.02 0.01 0.01 0.01 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0.19 -0.03 0.02 -0.23 0.05 0.05 0.30 + 41 1 -0.03 -0.01 0.12 0.09 -0.02 -0.12 -0.03 0.05 0.19 + 42 1 -0.11 0.01 0.12 0.18 -0.04 -0.12 -0.27 0.14 0.14 + 22 23 24 + A A A + Frequencies -- 303.8769 320.5439 376.1221 + Red. masses -- 5.4811 5.2236 3.2534 + Frc consts -- 0.2982 0.3162 0.2712 + IR Inten -- 5.5374 5.9991 3.2202 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 + 2 6 0.02 0.01 0.02 -0.01 -0.02 -0.00 -0.01 -0.00 -0.01 + 3 6 -0.01 -0.01 0.02 0.01 0.02 -0.01 -0.00 0.00 -0.01 + 4 6 -0.02 -0.01 0.01 0.01 0.02 -0.00 0.01 0.00 -0.00 + 5 6 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 -0.00 -0.01 + 6 6 -0.01 -0.02 -0.00 0.01 0.03 0.00 0.00 0.01 -0.01 + 7 1 0.03 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 + 8 1 0.03 0.02 0.02 -0.02 -0.05 -0.01 -0.01 -0.01 -0.01 + 9 1 -0.01 -0.01 0.04 0.01 0.02 -0.02 0.00 0.01 -0.02 + 10 1 -0.01 -0.03 -0.02 0.01 0.05 0.01 0.00 0.01 -0.00 + 11 53 0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 + 12 6 -0.00 0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 0.01 + 13 8 0.02 0.02 0.00 0.01 0.01 0.00 0.01 -0.00 0.01 + 14 8 -0.00 0.00 -0.04 0.00 -0.01 0.01 0.01 -0.00 0.02 + 15 6 -0.09 0.25 -0.20 -0.10 0.25 -0.09 -0.04 0.09 0.03 + 16 6 0.01 -0.02 0.03 0.00 0.01 0.11 -0.01 0.02 0.09 + 17 6 0.03 -0.16 0.02 0.02 -0.09 0.02 0.00 -0.01 0.03 + 18 6 -0.05 -0.14 -0.00 -0.02 -0.09 -0.05 0.00 -0.02 -0.03 + 19 6 0.10 -0.12 -0.02 0.06 -0.07 -0.06 0.02 -0.01 -0.04 + 20 6 -0.08 -0.02 -0.02 -0.04 -0.01 -0.03 0.00 -0.01 -0.03 + 21 1 -0.12 -0.20 -0.01 -0.07 -0.12 -0.09 -0.01 -0.03 -0.05 + 22 6 0.10 0.01 0.00 0.06 0.00 -0.02 0.02 0.00 -0.01 + 23 1 0.19 -0.16 -0.07 0.11 -0.10 -0.12 0.03 -0.02 -0.08 + 24 6 0.01 0.05 0.02 0.02 0.03 0.06 0.02 0.01 0.04 + 25 1 -0.17 0.01 -0.05 -0.09 0.00 -0.06 -0.01 -0.00 -0.06 + 26 1 0.18 0.06 -0.01 0.10 0.03 -0.03 0.02 0.00 -0.03 + 27 1 -0.00 0.14 0.03 0.01 0.09 0.13 0.02 0.02 0.10 + 28 6 0.03 0.11 -0.00 -0.05 -0.15 -0.05 -0.01 0.05 -0.12 + 29 6 0.10 0.19 0.02 -0.09 -0.21 -0.05 0.05 0.02 -0.12 + 30 6 0.03 0.12 -0.03 -0.06 -0.12 -0.06 0.11 -0.06 -0.02 + 31 6 -0.07 -0.09 -0.08 0.07 0.11 -0.03 0.02 -0.04 0.16 + 32 6 -0.12 -0.12 -0.08 0.10 0.19 -0.01 -0.04 -0.02 0.16 + 33 6 -0.08 -0.09 -0.06 0.08 0.11 -0.02 -0.10 0.02 0.06 + 34 1 0.04 0.16 -0.01 -0.09 -0.23 -0.05 -0.06 0.08 -0.21 + 35 1 0.03 0.18 -0.02 -0.11 -0.18 -0.07 0.24 -0.15 -0.03 + 36 1 -0.09 -0.15 -0.08 0.09 0.16 -0.02 0.07 -0.08 0.26 + 37 1 -0.08 -0.15 -0.07 0.12 0.14 -0.01 -0.26 0.08 0.07 + 38 16 0.01 -0.02 0.10 0.01 0.08 0.08 -0.09 0.02 0.00 + 39 6 -0.04 0.12 0.04 -0.09 -0.07 0.04 0.13 -0.04 -0.13 + 40 1 0.00 0.27 0.11 -0.02 -0.30 0.12 -0.06 0.08 -0.40 + 41 1 0.18 0.09 0.14 -0.42 -0.01 -0.05 0.25 -0.07 -0.19 + 42 1 -0.22 0.29 0.01 -0.07 -0.21 0.10 0.42 -0.13 -0.15 + 25 26 27 + A A A + Frequencies -- 400.0771 407.6246 418.1907 + Red. masses -- 8.4577 6.3949 3.0847 + Frc consts -- 0.7976 0.6260 0.3178 + IR Inten -- 8.3015 0.2399 3.6539 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 0.06 -0.33 -0.00 -0.01 0.03 -0.00 -0.01 0.01 + 2 6 -0.05 0.03 -0.22 -0.00 -0.02 0.02 0.00 -0.00 0.01 + 3 6 -0.14 -0.07 -0.15 0.02 0.02 0.01 0.01 0.01 0.00 + 4 6 -0.00 0.04 -0.02 0.00 -0.01 0.00 -0.00 -0.01 -0.00 + 5 6 -0.02 -0.01 -0.20 -0.00 -0.01 0.02 -0.00 0.00 0.01 + 6 6 -0.03 -0.11 -0.27 0.01 0.03 0.02 0.00 0.01 0.01 + 7 1 0.01 0.14 -0.33 -0.00 -0.02 0.03 -0.01 -0.03 0.01 + 8 1 0.04 0.03 -0.15 -0.01 -0.03 0.01 0.00 0.00 0.00 + 9 1 -0.16 -0.19 -0.23 0.03 0.06 0.02 0.01 0.03 0.01 + 10 1 -0.07 -0.21 -0.24 0.02 0.06 0.02 0.01 0.03 0.00 + 11 53 -0.01 0.01 0.03 -0.01 -0.00 -0.01 0.01 0.00 -0.00 + 12 6 0.08 0.03 0.20 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 + 13 8 0.16 -0.03 0.30 -0.01 0.00 -0.02 -0.01 -0.00 -0.03 + 14 8 0.06 0.02 0.27 -0.01 -0.00 -0.02 0.00 0.00 -0.00 + 15 6 -0.07 0.02 0.01 0.05 -0.01 0.02 -0.12 -0.01 0.04 + 16 6 0.01 0.01 -0.03 0.06 -0.05 0.06 -0.03 -0.00 -0.03 + 17 6 0.00 -0.00 -0.02 0.00 0.06 -0.01 -0.01 0.00 -0.03 + 18 6 -0.00 0.00 0.03 -0.02 0.07 -0.02 0.03 0.02 0.21 + 19 6 -0.00 -0.00 0.01 -0.07 0.04 0.04 -0.01 0.00 -0.18 + 20 6 -0.00 0.00 0.00 -0.01 0.02 0.04 0.01 -0.02 -0.18 + 21 1 -0.00 0.00 0.07 -0.01 0.08 -0.03 0.06 0.05 0.49 + 22 6 -0.00 0.00 0.03 -0.08 -0.02 -0.02 0.02 0.03 0.21 + 23 1 -0.00 -0.00 0.02 -0.13 0.07 0.10 -0.01 -0.02 -0.38 + 24 6 -0.01 -0.00 -0.03 -0.07 -0.03 -0.00 0.02 0.00 -0.03 + 25 1 -0.00 0.00 0.01 0.05 0.00 0.08 -0.01 -0.03 -0.38 + 26 1 0.00 0.01 0.06 -0.10 -0.03 -0.04 0.03 0.04 0.48 + 27 1 -0.01 -0.00 -0.07 -0.06 -0.06 -0.01 0.02 -0.00 -0.06 + 28 6 -0.02 -0.02 0.01 -0.12 -0.08 -0.07 -0.02 -0.05 -0.01 + 29 6 0.01 -0.01 0.01 0.13 -0.05 -0.03 0.01 -0.00 0.00 + 30 6 0.01 0.02 -0.00 0.10 0.02 -0.10 0.02 0.04 0.01 + 31 6 -0.02 -0.02 -0.02 -0.05 -0.07 -0.04 -0.02 -0.04 -0.01 + 32 6 -0.02 0.02 -0.02 -0.15 0.14 -0.00 -0.00 0.01 -0.00 + 33 6 -0.00 0.02 0.01 -0.10 0.14 0.05 0.02 0.04 0.01 + 34 1 -0.04 -0.04 -0.01 -0.27 -0.15 -0.25 -0.05 -0.09 -0.03 + 35 1 0.01 0.06 0.01 0.11 0.09 -0.08 0.05 0.09 0.02 + 36 1 -0.02 -0.04 -0.02 -0.02 -0.26 0.09 -0.04 -0.09 -0.02 + 37 1 0.03 0.04 0.01 -0.06 0.20 0.06 0.04 0.09 0.02 + 38 16 0.04 -0.03 -0.00 0.22 -0.11 0.13 0.01 -0.01 -0.00 + 39 6 -0.03 0.02 -0.02 -0.15 0.10 -0.17 -0.00 0.00 -0.01 + 40 1 -0.03 0.01 -0.01 -0.23 0.11 -0.30 -0.01 0.00 -0.01 + 41 1 -0.03 0.02 -0.02 -0.16 0.10 -0.23 -0.01 0.00 -0.01 + 42 1 -0.03 0.02 -0.02 0.01 0.02 -0.17 -0.00 -0.00 -0.01 + 28 29 30 + A A A + Frequencies -- 420.9153 433.1130 443.1919 + Red. masses -- 3.0952 3.8888 5.9147 + Frc consts -- 0.3231 0.4298 0.6845 + IR Inten -- 0.7719 1.6676 44.1567 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.01 0.01 -0.04 -0.15 -0.05 -0.02 -0.03 -0.04 + 2 6 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.02 -0.02 0.00 + 3 6 0.00 -0.02 0.00 0.01 0.21 0.03 -0.01 0.08 0.01 + 4 6 0.01 0.01 -0.00 -0.12 -0.20 0.03 -0.04 -0.06 0.02 + 5 6 0.01 0.01 0.01 -0.08 -0.05 -0.05 -0.03 -0.06 -0.03 + 6 6 -0.00 -0.02 0.01 0.03 0.22 -0.08 0.01 0.07 -0.05 + 7 1 -0.00 0.01 0.01 -0.04 -0.31 -0.06 -0.00 -0.06 -0.05 + 8 1 -0.00 0.01 -0.00 0.04 -0.02 0.05 -0.00 -0.04 0.02 + 9 1 -0.01 -0.04 0.00 0.11 0.54 0.03 0.03 0.20 -0.01 + 10 1 -0.01 -0.05 0.01 0.13 0.52 -0.11 0.05 0.20 -0.05 + 11 53 0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 0.00 + 12 6 -0.00 0.01 -0.01 -0.00 -0.12 0.03 0.00 -0.03 0.03 + 13 8 -0.00 -0.00 -0.00 0.04 0.01 -0.06 0.05 0.01 0.04 + 14 8 -0.01 -0.00 -0.01 0.09 0.02 0.08 0.02 0.00 0.01 + 15 6 -0.00 0.01 -0.00 -0.10 0.01 0.03 0.47 0.00 -0.13 + 16 6 -0.01 0.01 -0.00 -0.02 0.01 -0.03 0.10 -0.00 0.11 + 17 6 0.00 -0.01 0.01 -0.00 -0.01 -0.03 0.05 0.02 0.17 + 18 6 -0.00 -0.02 -0.05 0.01 -0.01 -0.02 -0.05 0.03 0.03 + 19 6 0.02 -0.01 0.04 0.01 0.00 0.05 -0.05 -0.05 -0.15 + 20 6 0.00 -0.00 0.04 0.01 0.00 0.05 -0.08 -0.00 -0.16 + 21 1 -0.01 -0.03 -0.12 0.01 -0.01 -0.03 -0.09 -0.00 -0.02 + 22 6 0.01 -0.00 -0.05 0.01 0.01 -0.01 -0.06 -0.05 -0.00 + 23 1 0.03 -0.01 0.08 0.03 0.00 0.12 -0.11 -0.04 -0.39 + 24 6 0.01 0.01 0.01 0.02 0.00 -0.03 -0.09 -0.01 0.15 + 25 1 -0.01 0.01 0.08 0.00 0.01 0.11 -0.05 -0.04 -0.40 + 26 1 0.01 -0.00 -0.11 0.01 0.01 -0.03 -0.03 -0.03 -0.03 + 27 1 0.01 0.01 0.01 0.01 0.00 -0.07 -0.09 0.00 0.31 + 28 6 -0.07 -0.17 -0.03 -0.00 -0.01 0.00 0.00 0.00 0.02 + 29 6 -0.03 0.00 -0.00 -0.00 0.01 0.00 -0.03 -0.00 0.01 + 30 6 0.08 0.19 0.07 0.00 0.02 0.01 -0.01 0.04 0.03 + 31 6 -0.08 -0.18 -0.02 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 + 32 6 0.03 -0.04 0.00 0.00 -0.01 -0.00 0.00 -0.04 -0.01 + 33 6 0.11 0.16 0.03 0.01 0.00 0.00 0.02 0.01 -0.00 + 34 1 -0.14 -0.36 -0.04 -0.00 -0.02 0.01 0.03 0.01 0.05 + 35 1 0.22 0.43 0.13 0.01 0.03 0.01 0.01 0.10 0.04 + 36 1 -0.18 -0.34 -0.09 -0.01 -0.01 -0.01 -0.02 0.02 -0.03 + 37 1 0.22 0.39 0.07 0.01 0.01 0.00 0.05 0.04 0.01 + 38 16 -0.05 0.03 -0.03 -0.01 -0.02 -0.02 -0.01 0.03 -0.02 + 39 6 0.04 -0.02 0.03 0.00 -0.00 0.00 0.01 -0.01 0.02 + 40 1 0.06 -0.01 0.05 0.01 -0.00 0.01 0.02 0.01 0.04 + 41 1 0.07 -0.03 0.05 0.01 -0.00 0.01 0.04 -0.01 0.04 + 42 1 0.01 0.01 0.02 -0.00 0.00 0.00 -0.03 0.03 0.01 + 31 32 33 + A A A + Frequencies -- 474.7883 500.4980 526.3554 + Red. masses -- 4.6130 3.0402 4.3465 + Frc consts -- 0.6127 0.4487 0.7095 + IR Inten -- 20.2683 17.5472 60.6415 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.04 -0.14 -0.00 0.00 0.01 -0.01 0.01 0.02 0.00 + 2 6 0.06 0.23 0.05 -0.01 -0.02 -0.01 -0.00 -0.02 -0.00 + 3 6 -0.08 -0.12 0.07 0.01 0.01 -0.01 0.00 0.01 -0.00 + 4 6 -0.07 -0.06 0.03 0.00 -0.01 -0.00 0.00 0.02 -0.00 + 5 6 0.04 0.38 -0.04 -0.00 -0.04 0.00 -0.01 -0.01 0.01 + 6 6 -0.06 -0.03 -0.04 0.01 0.01 0.00 -0.00 -0.01 0.00 + 7 1 -0.08 -0.43 -0.01 0.01 0.04 -0.00 0.01 0.04 0.01 + 8 1 0.16 0.43 0.06 -0.01 -0.03 -0.01 -0.01 -0.04 0.00 + 9 1 -0.16 -0.33 0.12 0.02 0.05 -0.02 -0.00 0.01 0.01 + 10 1 -0.13 -0.28 -0.07 0.02 0.05 0.01 -0.00 -0.02 -0.00 + 11 53 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 12 6 0.03 -0.11 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 + 13 8 0.01 -0.01 -0.11 0.01 0.01 0.02 -0.01 -0.01 -0.02 + 14 8 0.09 0.01 0.07 -0.02 -0.00 -0.01 0.00 -0.01 0.01 + 15 6 0.05 -0.01 -0.02 0.10 -0.06 -0.03 -0.19 0.07 0.05 + 16 6 0.01 -0.00 -0.00 -0.00 0.04 -0.08 -0.02 -0.05 0.07 + 17 6 0.00 0.01 0.02 0.00 -0.03 -0.07 -0.01 0.04 0.26 + 18 6 -0.00 0.00 -0.00 -0.01 -0.02 0.01 0.03 0.03 0.01 + 19 6 -0.00 0.00 -0.01 0.01 -0.03 -0.00 -0.02 0.05 0.02 + 20 6 -0.00 0.00 -0.01 -0.02 -0.00 0.03 0.03 -0.00 -0.11 + 21 1 -0.00 0.00 -0.02 -0.02 -0.03 0.06 0.04 0.04 -0.24 + 22 6 -0.01 -0.00 -0.01 0.01 -0.00 0.03 -0.02 0.01 -0.12 + 23 1 -0.01 0.00 -0.03 0.03 -0.03 0.05 -0.03 0.03 -0.20 + 24 6 -0.01 -0.00 0.02 -0.01 0.00 -0.04 0.04 0.01 0.16 + 25 1 0.00 -0.00 -0.04 -0.03 0.01 0.09 0.02 -0.03 -0.39 + 26 1 -0.01 -0.00 -0.02 0.03 0.02 0.10 -0.07 -0.04 -0.41 + 27 1 -0.00 -0.00 0.03 -0.02 0.01 -0.08 0.05 -0.01 0.25 + 28 6 -0.01 -0.02 -0.01 -0.03 -0.08 -0.03 -0.02 -0.01 0.04 + 29 6 0.02 0.03 0.01 0.10 0.23 0.03 0.05 0.13 0.06 + 30 6 -0.01 -0.02 -0.01 -0.03 -0.05 -0.01 -0.03 -0.01 0.03 + 31 6 -0.00 -0.01 0.00 -0.04 -0.07 -0.00 -0.02 -0.04 -0.02 + 32 6 0.02 0.04 0.01 0.11 0.19 0.05 0.06 0.10 -0.00 + 33 6 -0.01 -0.01 0.00 -0.02 -0.05 -0.01 -0.01 -0.05 -0.01 + 34 1 -0.03 -0.07 -0.02 -0.17 -0.37 -0.08 -0.08 -0.18 0.03 + 35 1 -0.03 -0.07 -0.02 -0.15 -0.34 -0.08 -0.14 -0.16 -0.01 + 36 1 -0.03 -0.06 -0.01 -0.19 -0.37 -0.08 -0.12 -0.21 -0.09 + 37 1 -0.03 -0.05 -0.01 -0.18 -0.34 -0.07 -0.06 -0.24 -0.05 + 38 16 -0.00 0.01 0.01 -0.04 0.02 0.04 0.05 -0.08 -0.13 + 39 6 -0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.01 0.01 -0.00 + 40 1 -0.00 -0.02 -0.00 0.03 -0.14 0.02 0.02 -0.06 0.03 + 41 1 -0.05 0.01 -0.03 -0.22 0.02 -0.11 -0.13 0.03 -0.06 + 42 1 0.01 -0.03 0.01 0.10 -0.18 0.07 0.00 -0.06 0.03 + 34 35 36 + A A A + Frequencies -- 546.9955 580.5676 602.8681 + Red. masses -- 6.0221 8.7824 5.6858 + Frc consts -- 1.0616 1.7441 1.2176 + IR Inten -- 8.7300 8.9932 1.7353 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.07 -0.16 0.01 -0.02 -0.04 0.02 -0.01 -0.02 0.01 + 2 6 0.06 0.13 -0.14 0.02 0.04 -0.03 0.01 0.02 -0.01 + 3 6 0.08 -0.12 -0.14 0.03 -0.04 -0.03 0.01 -0.02 -0.01 + 4 6 0.04 -0.25 -0.02 0.03 -0.04 -0.01 0.02 -0.01 -0.00 + 5 6 0.16 0.02 0.04 0.05 0.02 0.01 0.02 0.01 0.00 + 6 6 0.13 0.07 0.08 0.03 0.02 0.04 0.01 0.01 0.01 + 7 1 -0.24 -0.27 0.07 -0.07 -0.08 0.04 -0.03 -0.05 0.02 + 8 1 0.07 0.43 -0.22 0.00 0.11 -0.06 -0.00 0.04 -0.02 + 9 1 0.13 -0.01 -0.25 0.03 -0.05 -0.06 0.01 -0.04 -0.02 + 10 1 0.17 0.24 0.16 0.03 0.03 0.06 0.01 0.01 0.02 + 11 53 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 + 12 6 -0.18 0.05 0.08 -0.03 0.02 0.02 -0.01 0.01 0.01 + 13 8 0.01 0.08 0.23 -0.01 0.02 0.04 -0.00 0.01 0.01 + 14 8 -0.15 0.08 -0.16 -0.03 0.02 -0.04 -0.01 0.00 -0.01 + 15 6 -0.04 -0.03 -0.06 0.01 0.14 0.37 -0.01 0.21 0.09 + 16 6 -0.04 -0.08 0.01 0.14 0.51 -0.17 0.15 -0.14 0.34 + 17 6 -0.04 0.02 0.03 0.18 -0.08 0.02 0.09 0.04 -0.16 + 18 6 0.01 0.01 0.00 0.02 -0.05 0.01 -0.05 0.11 -0.07 + 19 6 -0.01 0.05 0.00 0.02 -0.25 0.02 0.03 -0.00 -0.07 + 20 6 0.02 -0.02 -0.01 -0.07 0.12 -0.02 -0.04 0.02 0.09 + 21 1 0.05 0.03 -0.03 -0.19 -0.22 -0.05 -0.07 0.11 0.21 + 22 6 0.00 0.02 -0.02 -0.02 -0.06 -0.01 0.02 -0.09 0.09 + 23 1 0.01 0.04 -0.03 -0.03 -0.24 -0.04 -0.08 0.07 0.20 + 24 6 0.05 -0.00 0.02 -0.19 0.04 0.03 -0.11 -0.06 -0.11 + 25 1 0.01 -0.02 -0.05 -0.06 0.11 -0.08 0.11 -0.00 0.41 + 26 1 -0.04 -0.01 -0.06 0.18 0.09 -0.09 0.08 -0.03 0.43 + 27 1 0.05 -0.01 0.03 -0.19 0.03 0.01 -0.11 -0.00 -0.05 + 28 6 0.00 -0.00 -0.00 -0.00 -0.01 0.04 -0.04 0.04 0.00 + 29 6 0.00 -0.01 -0.00 0.02 -0.04 0.03 -0.06 0.08 0.01 + 30 6 0.00 0.00 -0.01 0.02 -0.03 0.01 -0.06 0.04 0.07 + 31 6 0.00 0.00 0.00 0.04 -0.00 -0.02 -0.05 0.00 0.00 + 32 6 -0.00 -0.00 0.00 -0.02 0.00 -0.02 0.06 0.01 0.00 + 33 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 -0.00 -0.07 + 34 1 0.00 0.01 -0.01 0.00 0.03 0.04 -0.04 -0.06 0.05 + 35 1 0.01 0.01 -0.00 -0.00 0.01 0.02 -0.10 -0.03 0.05 + 36 1 0.01 0.01 0.01 0.07 0.03 0.01 -0.14 -0.05 -0.11 + 37 1 0.00 0.01 0.00 0.06 -0.01 0.02 -0.08 -0.08 -0.08 + 38 16 0.00 0.01 0.01 0.00 -0.09 -0.06 0.03 -0.06 -0.11 + 39 6 -0.00 0.00 -0.00 -0.04 0.03 -0.03 0.07 -0.04 0.04 + 40 1 -0.00 0.00 -0.00 -0.04 0.02 -0.02 0.08 -0.06 0.06 + 41 1 0.00 -0.00 0.00 -0.04 0.03 -0.02 0.03 -0.03 0.03 + 42 1 -0.00 0.00 -0.00 -0.05 0.03 -0.03 0.06 -0.05 0.05 + 37 38 39 + A A A + Frequencies -- 636.4314 642.6245 653.3530 + Red. masses -- 6.2972 5.4415 6.9329 + Frc consts -- 1.5028 1.3240 1.7437 + IR Inten -- 2.0096 7.4283 1.2725 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.04 -0.01 -0.06 + 2 6 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.02 -0.10 + 3 6 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.16 0.06 -0.02 + 4 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.05 0.02 0.07 + 5 6 -0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.02 0.13 + 6 6 0.01 -0.00 0.00 0.02 -0.01 0.01 0.16 -0.05 0.06 + 7 1 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.12 0.03 0.01 + 8 1 0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.12 -0.07 -0.01 + 9 1 -0.01 0.00 -0.00 -0.02 0.01 0.00 -0.18 0.05 0.03 + 10 1 0.01 -0.00 0.00 0.02 -0.00 -0.00 0.15 -0.09 0.04 + 11 53 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 + 13 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.02 + 14 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 + 15 6 -0.02 0.00 0.03 -0.06 -0.06 0.01 -0.04 0.01 -0.01 + 16 6 0.02 0.07 -0.08 0.04 0.04 -0.15 0.06 -0.05 0.01 + 17 6 0.01 0.12 0.00 0.05 0.04 0.03 0.06 0.00 -0.00 + 18 6 -0.24 0.17 0.02 -0.05 0.08 0.04 0.02 0.04 -0.00 + 19 6 0.20 0.19 -0.01 0.06 0.02 0.04 -0.00 -0.05 0.00 + 20 6 -0.21 -0.24 0.02 -0.06 -0.02 -0.03 0.02 0.06 -0.01 + 21 1 -0.15 0.24 -0.05 -0.07 0.06 -0.07 -0.02 0.01 0.01 + 22 6 0.27 -0.21 -0.02 0.07 -0.08 -0.04 -0.02 -0.02 0.00 + 23 1 0.04 0.25 -0.05 -0.03 0.04 -0.07 -0.05 -0.03 0.01 + 24 6 -0.01 -0.13 0.04 -0.05 -0.03 0.07 -0.06 -0.00 0.00 + 25 1 -0.06 -0.31 -0.07 0.01 -0.07 -0.21 0.07 0.04 -0.00 + 26 1 0.18 -0.28 -0.08 0.07 -0.09 -0.21 0.03 0.01 0.01 + 27 1 -0.07 0.27 -0.03 -0.06 0.06 0.01 -0.05 -0.04 0.02 + 28 6 0.05 -0.03 0.05 -0.10 0.05 -0.16 0.28 -0.13 -0.05 + 29 6 0.06 -0.04 0.03 -0.13 0.07 -0.08 0.05 -0.01 -0.08 + 30 6 0.06 -0.02 -0.01 -0.15 0.05 -0.03 -0.10 0.11 -0.27 + 31 6 0.05 -0.03 -0.01 -0.14 0.09 0.03 -0.27 0.12 0.05 + 32 6 -0.04 0.02 -0.02 0.07 -0.07 0.05 -0.05 0.00 0.09 + 33 6 0.03 -0.03 0.07 -0.05 0.09 -0.15 0.11 -0.11 0.28 + 34 1 0.04 -0.01 0.03 -0.07 0.04 -0.12 0.23 -0.09 -0.13 + 35 1 0.05 -0.01 -0.01 -0.09 0.04 -0.03 0.00 0.07 -0.27 + 36 1 0.09 -0.05 0.06 -0.19 0.21 -0.10 -0.22 0.08 0.14 + 37 1 0.10 -0.05 0.07 -0.22 0.22 -0.14 0.03 -0.06 0.28 + 38 16 -0.05 0.03 -0.02 0.10 -0.05 0.11 -0.01 0.01 -0.03 + 39 6 -0.09 0.06 -0.05 0.21 -0.15 0.13 -0.03 0.01 0.04 + 40 1 -0.08 0.05 -0.05 0.21 -0.11 0.11 0.01 -0.01 0.09 + 41 1 -0.10 0.06 -0.05 0.27 -0.16 0.15 -0.06 0.02 0.06 + 42 1 -0.09 0.05 -0.05 0.23 -0.12 0.12 -0.10 0.03 0.05 + 40 41 42 + A A A + Frequencies -- 654.5031 679.7025 699.7384 + Red. masses -- 6.7579 7.7990 7.9620 + Frc consts -- 1.7056 2.1229 2.2969 + IR Inten -- 8.3748 26.2023 34.7330 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.07 0.01 0.12 -0.02 -0.00 -0.05 -0.13 0.08 -0.28 + 2 6 -0.03 0.03 0.19 -0.03 0.02 0.01 -0.23 0.04 0.22 + 3 6 0.33 -0.12 0.03 -0.05 0.01 0.02 0.00 0.04 0.16 + 4 6 0.10 -0.04 -0.14 0.02 0.00 0.05 0.17 -0.08 0.23 + 5 6 0.03 -0.04 -0.25 0.04 -0.01 0.00 0.30 -0.04 -0.15 + 6 6 -0.31 0.10 -0.11 0.06 -0.01 -0.00 0.09 -0.07 -0.12 + 7 1 0.23 -0.06 -0.00 -0.04 -0.03 -0.04 0.03 0.04 -0.35 + 8 1 -0.23 0.14 0.01 0.02 -0.01 0.06 -0.06 -0.05 0.37 + 9 1 0.35 -0.10 -0.06 -0.05 -0.02 -0.02 0.06 0.05 -0.20 + 10 1 -0.30 0.16 -0.07 0.04 -0.04 0.05 0.02 -0.11 0.25 + 11 53 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 + 12 6 -0.01 0.02 -0.02 0.01 -0.00 0.02 0.02 -0.04 0.16 + 13 8 0.05 -0.02 0.05 -0.03 0.02 -0.01 -0.18 0.11 -0.07 + 14 8 -0.02 0.02 0.03 0.01 -0.02 -0.04 0.06 -0.08 -0.19 + 15 6 -0.02 0.01 0.01 0.20 0.11 0.12 -0.05 -0.02 -0.01 + 16 6 0.00 0.00 -0.00 -0.20 0.27 0.12 0.02 -0.04 -0.02 + 17 6 0.00 0.00 0.00 -0.24 -0.03 0.02 0.04 0.01 -0.01 + 18 6 -0.00 0.01 0.00 -0.07 -0.22 -0.03 0.01 0.04 0.01 + 19 6 0.00 0.00 0.00 -0.04 0.16 -0.06 0.01 -0.02 0.02 + 20 6 -0.00 -0.00 -0.00 -0.06 -0.24 0.06 0.01 0.04 -0.01 + 21 1 -0.00 0.01 -0.00 0.10 -0.09 0.01 -0.01 0.02 0.01 + 22 6 0.01 -0.01 -0.00 0.01 0.15 0.03 0.01 -0.03 -0.01 + 23 1 -0.00 0.00 -0.00 0.18 0.09 -0.00 -0.02 -0.01 0.01 + 24 6 -0.00 -0.00 0.00 0.25 0.03 -0.07 -0.04 -0.01 0.02 + 25 1 0.00 -0.01 -0.01 -0.33 -0.13 0.21 0.05 0.02 -0.04 + 26 1 0.00 -0.01 -0.01 -0.19 0.00 0.19 0.04 -0.01 -0.04 + 27 1 -0.00 0.00 0.00 0.23 0.13 -0.05 -0.04 -0.02 0.01 + 28 6 0.14 -0.06 -0.04 0.02 -0.01 -0.04 0.00 0.00 0.00 + 29 6 0.02 0.00 -0.05 -0.02 0.02 -0.03 0.00 -0.00 0.00 + 30 6 -0.07 0.06 -0.14 -0.06 0.03 -0.06 0.00 -0.00 0.00 + 31 6 -0.15 0.07 0.03 -0.09 0.05 0.01 0.01 -0.01 -0.00 + 32 6 -0.02 -0.00 0.05 0.01 -0.01 0.02 0.00 0.00 -0.00 + 33 6 0.05 -0.05 0.13 0.00 -0.00 0.01 -0.00 -0.00 0.00 + 34 1 0.11 -0.04 -0.08 0.01 -0.02 -0.06 0.00 0.01 0.01 + 35 1 -0.01 0.03 -0.15 -0.05 0.02 -0.06 0.00 -0.00 0.00 + 36 1 -0.13 0.06 0.06 -0.10 0.07 -0.01 0.00 -0.01 0.00 + 37 1 -0.00 -0.01 0.13 -0.05 0.02 0.02 0.00 -0.01 -0.00 + 38 16 0.02 -0.01 -0.01 0.11 -0.10 -0.06 -0.01 0.01 0.01 + 39 6 0.00 -0.01 0.03 0.05 -0.03 0.04 -0.00 0.00 -0.00 + 40 1 0.02 -0.02 0.06 0.06 -0.03 0.05 -0.00 0.00 -0.00 + 41 1 -0.01 -0.01 0.04 0.06 -0.03 0.05 -0.01 0.00 -0.01 + 42 1 -0.03 0.00 0.04 0.03 -0.02 0.04 -0.00 -0.00 -0.00 + 43 44 45 + A A A + Frequencies -- 705.8582 718.3873 724.4554 + Red. masses -- 4.6010 1.6643 3.4651 + Frc consts -- 1.3506 0.5061 1.0715 + IR Inten -- 31.5639 97.4951 0.4517 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.07 0.19 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 2 6 -0.03 -0.18 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 3 6 0.11 0.16 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 4 6 -0.05 -0.19 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 5 6 0.07 0.24 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 + 6 6 -0.06 -0.16 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 + 7 1 0.03 0.19 0.05 -0.00 -0.00 0.00 0.01 0.02 -0.01 + 8 1 -0.18 -0.44 -0.08 -0.00 -0.01 -0.00 0.01 0.03 0.00 + 9 1 0.13 0.25 -0.06 -0.00 -0.00 0.00 0.00 0.01 -0.00 + 10 1 -0.17 -0.53 0.01 -0.00 -0.01 -0.00 0.01 0.03 -0.00 + 11 53 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 12 6 -0.16 -0.18 0.05 -0.00 -0.00 -0.00 0.01 0.01 -0.00 + 13 8 0.06 0.05 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 14 8 0.00 0.08 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 + 15 6 0.01 0.01 0.01 0.01 0.01 0.00 -0.00 0.01 -0.00 + 16 6 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.01 0.02 + 17 6 -0.00 0.00 0.00 -0.01 -0.01 -0.09 0.00 0.00 0.01 + 18 6 -0.00 -0.00 -0.01 0.00 -0.01 0.07 0.00 0.00 -0.01 + 19 6 -0.00 0.00 -0.01 0.00 0.00 0.07 -0.00 -0.00 -0.01 + 20 6 -0.00 -0.00 0.01 -0.01 -0.02 -0.13 0.00 0.00 0.00 + 21 1 -0.00 -0.00 -0.01 0.04 0.03 0.50 0.00 0.00 0.01 + 22 6 0.00 0.00 0.01 -0.01 -0.01 -0.14 -0.00 -0.00 0.00 + 23 1 0.00 0.00 -0.01 0.04 0.04 0.50 -0.00 0.00 0.01 + 24 6 0.00 -0.00 -0.01 0.01 0.01 0.06 -0.00 -0.00 -0.01 + 25 1 -0.01 -0.00 0.02 -0.01 0.01 0.19 0.01 0.00 0.03 + 26 1 -0.00 0.00 0.02 0.01 0.02 0.18 0.00 0.00 0.03 + 27 1 0.00 0.00 -0.01 0.04 0.06 0.60 -0.00 -0.00 0.01 + 28 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.15 -0.01 + 29 6 0.00 0.01 0.00 -0.00 0.00 -0.00 0.12 0.21 0.05 + 30 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.14 -0.02 + 31 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.09 0.15 0.03 + 32 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.10 -0.19 -0.05 + 33 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.08 0.14 0.04 + 34 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.17 -0.35 -0.06 + 35 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.20 -0.40 -0.08 + 36 1 0.01 0.02 0.00 0.00 0.00 0.00 0.16 0.29 0.06 + 37 1 0.01 0.02 0.00 0.00 0.00 0.00 0.19 0.31 0.07 + 38 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 + 39 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.03 -0.01 + 40 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.14 -0.02 + 41 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.26 -0.07 0.14 + 42 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.13 0.18 -0.09 + 46 47 48 + A A A + Frequencies -- 764.6359 791.6068 820.6594 + Red. masses -- 1.3895 2.0704 3.9534 + Frc consts -- 0.4786 0.7644 1.5687 + IR Inten -- 125.2886 71.0169 11.0601 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 2 6 -0.03 -0.08 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 + 3 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 + 4 6 -0.01 -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 5 6 0.02 0.09 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 + 6 6 -0.02 -0.07 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 7 1 0.19 0.56 -0.02 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 + 8 1 0.17 0.50 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 + 9 1 0.13 0.44 -0.03 -0.00 -0.02 0.00 -0.00 -0.01 0.00 + 10 1 0.10 0.32 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 + 11 53 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 12 6 0.05 0.07 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 13 8 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 14 8 -0.01 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 15 6 0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.01 -0.00 -0.00 + 16 6 -0.00 0.00 0.00 -0.02 0.02 -0.06 -0.00 0.01 -0.01 + 17 6 -0.00 0.00 0.00 0.02 0.02 0.23 0.00 0.00 0.02 + 18 6 -0.00 -0.00 -0.00 -0.00 0.02 -0.09 -0.00 0.00 -0.01 + 19 6 -0.00 0.00 -0.00 0.01 -0.01 -0.09 -0.00 0.00 -0.00 + 20 6 -0.00 -0.00 0.00 0.01 0.02 0.01 -0.00 0.00 0.00 + 21 1 0.00 -0.00 0.00 -0.00 0.02 0.02 -0.00 0.00 -0.00 + 22 6 -0.00 0.00 0.00 0.02 -0.02 0.01 0.00 -0.00 0.00 + 23 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 + 24 6 0.00 -0.00 -0.00 -0.02 -0.02 -0.13 -0.00 -0.00 -0.01 + 25 1 -0.00 0.00 0.02 0.08 0.05 0.55 0.00 0.00 0.04 + 26 1 0.00 0.00 0.02 0.07 0.04 0.55 0.00 0.00 0.03 + 27 1 0.00 0.00 0.01 0.02 0.04 0.52 0.00 0.00 0.04 + 28 6 0.00 0.00 -0.00 -0.01 0.00 0.00 0.15 -0.09 -0.17 + 29 6 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.08 0.11 -0.05 + 30 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 -0.07 0.22 + 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.08 -0.04 0.18 + 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.03 + 33 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.10 -0.05 -0.16 + 34 1 0.01 0.01 0.00 -0.01 0.03 -0.01 0.38 0.05 0.07 + 35 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.30 0.07 0.28 + 36 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.30 0.14 + 37 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.10 0.26 -0.11 + 38 16 0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 -0.02 0.02 + 39 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.15 0.12 -0.09 + 40 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.16 0.04 -0.11 + 41 1 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.30 0.14 -0.16 + 42 1 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.16 0.04 -0.06 + 49 50 51 + A A A + Frequencies -- 831.2217 833.0721 838.4624 + Red. masses -- 2.1008 2.0996 9.3199 + Frc consts -- 0.8552 0.8585 3.8604 + IR Inten -- 29.3775 53.5742 85.9856 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.05 -0.01 0.02 0.05 -0.01 0.08 0.00 0.17 + 2 6 -0.01 0.00 0.01 -0.01 0.00 0.02 0.15 -0.06 -0.20 + 3 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.04 -0.01 -0.11 + 4 6 -0.03 -0.12 0.01 -0.03 -0.12 0.01 -0.04 -0.05 0.01 + 5 6 0.00 0.02 0.00 0.01 0.02 0.00 -0.15 0.05 -0.01 + 6 6 0.01 0.03 -0.00 0.02 0.02 -0.00 -0.21 0.08 -0.02 + 7 1 -0.08 -0.30 -0.00 -0.08 -0.28 -0.01 0.00 -0.09 0.18 + 8 1 -0.04 -0.14 0.03 -0.04 -0.14 0.04 -0.04 -0.04 -0.36 + 9 1 0.04 0.16 -0.01 0.04 0.16 -0.01 0.04 0.05 0.00 + 10 1 -0.09 -0.31 -0.00 -0.08 -0.30 0.01 -0.22 -0.07 -0.29 + 11 53 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 12 6 0.10 0.16 -0.06 0.09 0.16 -0.07 0.22 0.06 0.38 + 13 8 -0.02 -0.04 0.02 -0.01 -0.05 0.01 -0.31 0.20 0.05 + 14 8 -0.04 -0.03 0.01 -0.04 -0.02 0.02 0.23 -0.23 -0.16 + 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 16 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 + 17 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 + 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 20 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 + 21 1 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 + 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 + 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 24 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 25 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.01 + 26 1 -0.00 -0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 0.01 + 27 1 -0.00 -0.00 -0.02 -0.00 0.00 0.02 0.01 -0.00 0.01 + 28 6 -0.05 -0.03 0.02 0.05 0.04 -0.02 0.01 0.01 -0.00 + 29 6 0.05 0.06 0.02 -0.05 -0.06 -0.02 -0.01 -0.01 -0.00 + 30 6 -0.03 -0.06 -0.05 0.03 0.06 0.06 0.01 0.01 0.01 + 31 6 -0.02 -0.06 -0.04 0.01 0.06 0.04 0.00 0.01 0.01 + 32 6 0.02 0.04 0.00 -0.01 -0.04 -0.00 -0.00 -0.01 -0.00 + 33 6 -0.04 -0.03 0.02 0.04 0.04 -0.02 0.01 0.01 -0.00 + 34 1 0.07 0.26 0.05 -0.08 -0.29 -0.05 -0.03 -0.07 -0.01 + 35 1 0.17 0.42 0.06 -0.17 -0.41 -0.06 -0.03 -0.06 -0.01 + 36 1 0.22 0.40 0.07 -0.21 -0.39 -0.07 -0.03 -0.06 -0.01 + 37 1 0.13 0.27 0.08 -0.15 -0.29 -0.09 -0.04 -0.08 -0.02 + 38 16 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 0.00 + 39 6 0.04 0.00 0.02 -0.04 0.00 -0.02 -0.01 -0.00 -0.00 + 40 1 0.04 -0.11 0.02 -0.04 0.11 -0.02 -0.01 0.02 -0.00 + 41 1 -0.12 0.02 -0.07 0.12 -0.02 0.07 0.03 -0.01 0.01 + 42 1 0.09 -0.12 0.06 -0.09 0.12 -0.07 -0.01 0.02 -0.01 + 52 53 54 + A A A + Frequencies -- 860.3086 871.8482 889.4606 + Red. masses -- 1.2580 1.2627 6.2726 + Frc consts -- 0.5486 0.5655 2.9238 + IR Inten -- 3.8029 0.2504 38.9051 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 + 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 + 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 + 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 + 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 + 7 1 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 + 8 1 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.05 0.01 + 9 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.01 + 10 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.06 0.01 + 11 53 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 + 13 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 + 14 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 + 15 6 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.07 0.05 0.06 + 16 6 -0.00 -0.00 0.00 -0.03 0.01 0.01 0.48 -0.09 -0.14 + 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.11 0.01 0.03 + 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.04 -0.12 -0.00 + 19 6 0.00 -0.00 0.00 0.01 0.00 0.07 -0.07 0.14 0.02 + 20 6 -0.00 0.00 -0.00 0.00 0.01 -0.07 -0.10 -0.22 -0.01 + 21 1 0.00 0.00 0.01 0.04 0.05 0.52 -0.03 -0.13 0.03 + 22 6 0.00 -0.00 0.00 0.01 -0.01 0.07 -0.19 0.19 0.01 + 23 1 -0.00 -0.00 -0.01 -0.03 -0.05 -0.50 -0.10 0.13 -0.26 + 24 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.10 0.00 -0.04 + 25 1 0.00 0.00 0.01 0.05 0.04 0.47 -0.31 -0.12 0.26 + 26 1 -0.00 -0.00 -0.01 -0.01 -0.05 -0.48 -0.42 0.02 -0.06 + 27 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.11 -0.02 0.17 + 28 6 -0.04 -0.07 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 + 29 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 + 30 6 0.03 0.06 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 + 31 6 0.02 0.05 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 + 32 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 33 6 -0.04 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 + 34 1 0.24 0.50 0.10 -0.01 -0.01 -0.00 0.00 -0.01 0.02 + 35 1 -0.19 -0.38 -0.10 0.00 0.00 -0.00 -0.02 -0.00 0.01 + 36 1 -0.16 -0.34 -0.07 0.00 0.00 0.00 -0.02 -0.01 -0.01 + 37 1 0.24 0.49 0.10 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 + 38 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.03 0.02 + 39 6 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 40 1 0.01 -0.03 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 + 41 1 -0.04 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 + 42 1 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 + 55 56 57 + A A A + Frequencies -- 904.9734 951.8505 974.9678 + Red. masses -- 1.4536 1.4514 1.2894 + Frc consts -- 0.7014 0.7748 0.7222 + IR Inten -- 1.1338 6.5047 0.7415 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 2 6 0.02 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 3 6 0.03 0.09 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 4 6 -0.02 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 5 6 0.01 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 6 6 -0.03 -0.11 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 7 1 0.05 0.16 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 + 8 1 -0.14 -0.44 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 + 9 1 -0.17 -0.53 0.06 0.00 0.00 -0.00 -0.00 -0.01 0.00 + 10 1 0.19 0.61 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 + 11 53 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 12 6 0.04 0.06 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 13 8 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 14 8 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 15 6 0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 + 16 6 -0.01 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 -0.00 + 17 6 -0.00 -0.00 -0.00 0.01 0.01 0.08 0.00 0.00 0.00 + 18 6 0.00 0.00 -0.00 -0.01 -0.01 -0.10 -0.00 -0.00 -0.00 + 19 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.11 -0.00 -0.00 -0.00 + 20 6 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 + 21 1 0.00 0.00 0.00 0.04 0.05 0.55 0.00 0.00 0.01 + 22 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 + 23 1 0.00 -0.00 0.01 0.05 0.05 0.58 0.00 0.00 0.01 + 24 6 -0.00 0.00 0.00 0.01 0.01 0.10 0.00 0.00 0.00 + 25 1 0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.00 -0.00 0.01 + 26 1 0.01 -0.00 0.00 -0.02 -0.00 -0.04 -0.00 0.00 -0.00 + 27 1 -0.00 0.00 -0.01 -0.03 -0.04 -0.56 -0.00 -0.00 -0.01 + 28 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.06 0.01 + 29 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.00 + 30 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.08 0.02 + 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.08 -0.03 + 32 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 + 33 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.05 -0.00 + 34 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.20 -0.37 -0.09 + 35 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.25 -0.48 -0.11 + 36 1 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.23 0.50 0.08 + 37 1 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.15 0.31 0.07 + 38 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 39 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 + 40 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.09 -0.01 + 41 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.13 0.04 -0.08 + 42 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.10 0.05 + 58 59 60 + A A A + Frequencies -- 989.7669 1003.5064 1011.5990 + Red. masses -- 1.3927 1.3605 1.3867 + Frc consts -- 0.8039 0.8072 0.8361 + IR Inten -- 3.2771 0.5005 0.6812 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 0.09 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 2 6 0.01 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 3 6 -0.03 -0.10 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 4 6 0.01 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 5 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 + 6 6 -0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 7 1 -0.16 -0.51 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 + 8 1 -0.07 -0.23 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 + 9 1 0.18 0.54 -0.07 0.00 -0.01 0.00 0.00 -0.00 0.00 + 10 1 0.16 0.52 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 11 53 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 12 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 13 8 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 14 8 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 17 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 18 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.09 + 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 0.08 + 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.09 + 21 1 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.04 0.01 0.47 + 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.10 + 23 1 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.04 -0.01 -0.47 + 24 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.01 + 25 1 0.00 0.00 -0.00 0.00 0.00 0.02 -0.04 -0.04 -0.48 + 26 1 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.04 0.52 + 27 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.04 + 28 6 0.00 0.00 0.00 0.04 0.09 0.02 0.00 0.00 0.00 + 29 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 + 30 6 0.00 0.00 0.00 -0.03 -0.06 -0.01 -0.00 -0.00 0.00 + 31 6 0.00 -0.00 -0.00 0.03 0.07 0.02 0.00 0.00 -0.00 + 32 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 33 6 -0.00 -0.00 0.00 -0.05 -0.09 -0.01 -0.00 -0.00 0.00 + 34 1 -0.01 -0.01 -0.00 -0.26 -0.49 -0.12 -0.01 -0.01 -0.00 + 35 1 -0.01 -0.01 -0.00 0.16 0.31 0.08 0.00 0.00 0.00 + 36 1 0.00 0.01 0.00 -0.18 -0.37 -0.07 -0.00 -0.01 -0.00 + 37 1 0.01 0.01 0.00 0.24 0.50 0.10 0.01 0.01 0.00 + 38 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 39 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 + 40 1 0.00 -0.00 -0.00 0.05 -0.04 0.05 0.00 -0.00 0.00 + 41 1 -0.00 0.00 -0.00 -0.05 0.02 0.01 -0.00 0.00 0.00 + 42 1 0.00 -0.00 0.00 -0.06 0.01 -0.00 -0.00 0.00 -0.00 + 61 62 63 + A A A + Frequencies -- 1012.9925 1019.6047 1024.7839 + Red. masses -- 1.4015 5.6249 3.7302 + Frc consts -- 0.8473 3.4453 2.3081 + IR Inten -- 2.1458 1.9171 40.6503 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.10 -0.05 -0.20 + 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.10 0.04 + 3 6 0.00 -0.00 0.00 0.01 -0.01 0.00 0.23 -0.12 0.03 + 4 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.04 + 5 6 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.21 0.07 0.23 + 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.07 0.01 -0.00 + 7 1 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.06 0.44 -0.23 + 8 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.25 -0.46 0.01 + 9 1 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.35 0.20 -0.07 + 10 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.22 -0.10 + 11 53 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 + 13 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 0.02 + 14 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.00 + 15 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 16 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 + 17 6 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 + 18 6 -0.00 0.00 -0.00 0.21 -0.31 0.04 -0.01 0.01 -0.00 + 19 6 -0.00 -0.00 0.00 0.13 0.36 -0.05 -0.00 -0.01 -0.00 + 20 6 -0.00 -0.00 0.00 0.02 0.07 -0.04 0.00 0.00 0.01 + 21 1 -0.00 0.00 0.00 0.12 -0.40 -0.15 -0.01 0.01 0.01 + 22 6 -0.00 0.00 -0.00 0.03 -0.06 0.01 0.00 -0.00 0.01 + 23 1 -0.00 -0.00 -0.00 0.06 0.41 0.05 -0.00 -0.01 0.02 + 24 6 0.00 0.00 -0.00 -0.34 -0.05 0.05 0.01 0.00 -0.01 + 25 1 -0.00 -0.00 -0.00 -0.01 0.09 0.21 -0.00 -0.00 -0.04 + 26 1 -0.00 0.00 0.00 -0.03 -0.09 0.00 0.00 -0.00 -0.04 + 27 1 0.00 0.00 0.00 -0.36 -0.07 -0.10 0.02 0.01 0.05 + 28 6 0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 29 6 -0.01 0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 30 6 -0.01 0.01 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 + 31 6 0.02 0.01 -0.04 0.00 -0.00 -0.00 -0.01 0.00 0.00 + 32 6 -0.02 0.01 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 + 33 6 0.03 -0.02 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 + 34 1 0.07 -0.12 0.10 0.00 -0.00 -0.00 0.00 0.01 0.01 + 35 1 -0.09 0.09 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 + 36 1 -0.00 -0.06 -0.06 0.00 0.00 -0.01 -0.00 0.01 0.01 + 37 1 0.10 0.05 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.01 + 38 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 39 6 -0.07 0.01 0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 40 1 -0.46 0.26 -0.43 -0.01 0.00 -0.01 0.00 -0.00 0.00 + 41 1 0.23 -0.11 -0.19 0.01 -0.00 -0.00 -0.00 0.00 0.00 + 42 1 0.54 -0.19 0.06 0.01 -0.00 0.00 -0.01 0.00 -0.00 + 64 65 66 + A A A + Frequencies -- 1026.1512 1026.2426 1037.9597 + Red. masses -- 1.3357 1.5882 3.2955 + Frc consts -- 0.8287 0.9855 2.0919 + IR Inten -- 2.6774 15.7477 17.2882 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.03 -0.02 -0.01 0.09 -0.08 -0.00 -0.00 -0.00 + 2 6 -0.01 -0.04 0.00 -0.04 -0.10 0.01 -0.00 0.00 0.00 + 3 6 0.03 0.02 0.00 0.10 0.04 0.01 0.00 -0.00 0.00 + 4 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 0.00 -0.00 -0.00 + 5 6 -0.02 0.00 0.02 -0.07 0.02 0.07 -0.00 0.00 0.00 + 6 6 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 + 7 1 -0.07 -0.17 -0.01 -0.19 -0.44 -0.06 0.00 0.02 -0.00 + 8 1 0.06 0.22 -0.01 0.16 0.58 -0.03 -0.01 -0.01 0.00 + 9 1 -0.02 -0.15 0.02 -0.04 -0.39 0.06 0.01 0.01 -0.00 + 10 1 0.03 0.07 -0.00 0.08 0.19 -0.01 -0.00 -0.02 -0.00 + 11 53 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 12 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 + 13 8 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 + 14 8 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 + 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 16 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 17 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 18 6 0.01 -0.02 -0.04 -0.01 0.01 0.02 -0.00 0.00 0.00 + 19 6 0.00 0.01 -0.03 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 + 20 6 0.01 0.01 0.08 -0.00 -0.00 -0.04 -0.00 -0.00 -0.00 + 21 1 0.02 0.00 0.25 -0.01 0.00 -0.11 -0.01 0.00 -0.00 + 22 6 0.01 0.00 0.08 -0.00 -0.00 -0.03 -0.00 0.00 -0.00 + 23 1 0.02 0.04 0.22 -0.01 -0.02 -0.09 -0.00 -0.00 0.00 + 24 6 -0.02 -0.01 -0.09 0.01 0.00 0.04 0.00 -0.00 0.00 + 25 1 -0.04 -0.03 -0.49 0.02 0.02 0.21 0.00 -0.00 0.01 + 26 1 -0.03 -0.05 -0.46 0.02 0.02 0.20 -0.00 0.00 0.00 + 27 1 0.02 0.04 0.54 -0.00 -0.02 -0.23 0.00 -0.00 -0.00 + 28 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.11 -0.03 -0.16 + 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.05 -0.04 + 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 0.17 + 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.16 -0.03 -0.19 + 32 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.02 + 33 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 0.23 + 34 1 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.12 -0.40 + 35 1 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.35 0.18 0.20 + 36 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.02 -0.46 + 37 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.37 0.10 0.24 + 38 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 + 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.02 + 40 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.03 -0.02 + 41 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 + 42 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.10 -0.08 0.04 + 67 68 69 + A A A + Frequencies -- 1059.3815 1067.4059 1067.4450 + Red. masses -- 2.1127 1.8562 1.8222 + Frc consts -- 1.3970 1.2460 1.2233 + IR Inten -- 20.1149 12.9110 11.8756 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 0.06 -0.02 0.08 -0.06 0.02 -0.08 + 2 6 -0.00 0.00 0.00 -0.10 0.03 0.09 0.10 -0.03 -0.08 + 3 6 -0.00 0.00 -0.00 -0.02 0.01 -0.06 0.02 -0.01 0.06 + 4 6 0.00 -0.00 0.00 -0.01 -0.00 -0.04 0.01 0.00 0.04 + 5 6 0.00 -0.00 -0.00 -0.04 0.01 0.00 0.03 -0.01 -0.00 + 6 6 0.00 -0.00 -0.00 0.09 -0.03 -0.04 -0.08 0.03 0.04 + 7 1 0.00 -0.00 0.00 0.18 -0.07 0.04 -0.17 0.07 -0.04 + 8 1 -0.00 0.00 -0.00 -0.22 0.10 -0.01 0.21 -0.09 0.01 + 9 1 -0.00 -0.00 -0.01 0.00 -0.07 -0.39 -0.00 0.07 0.37 + 10 1 0.00 -0.00 -0.00 0.14 -0.03 -0.33 -0.13 0.03 0.31 + 11 53 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 12 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 + 13 8 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 + 14 8 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 + 15 6 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 16 6 0.04 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 17 6 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 18 6 -0.05 -0.06 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 19 6 -0.06 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 20 6 -0.01 0.18 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 21 1 -0.31 -0.26 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 22 6 0.05 -0.17 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 23 1 -0.40 0.18 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 + 24 6 0.15 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 25 1 -0.38 0.34 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 26 1 -0.26 -0.42 0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 27 1 0.17 0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 28 6 0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 + 29 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 30 6 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 + 31 6 -0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.03 -0.01 + 32 6 0.00 0.00 -0.00 0.04 0.10 0.02 0.05 0.10 0.02 + 33 6 -0.00 0.00 -0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 + 34 1 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 + 35 1 -0.01 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.00 0.01 + 36 1 -0.00 0.00 -0.00 0.06 0.14 0.01 0.06 0.14 0.01 + 37 1 -0.00 0.00 -0.00 0.05 0.12 0.03 0.05 0.13 0.03 + 38 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 39 6 -0.00 -0.00 0.00 -0.05 -0.10 -0.02 -0.05 -0.10 -0.02 + 40 1 -0.00 0.00 -0.00 -0.03 0.28 0.02 -0.04 0.29 0.02 + 41 1 0.00 -0.00 -0.00 0.41 -0.15 0.27 0.43 -0.16 0.28 + 42 1 0.00 -0.00 0.00 -0.14 0.31 -0.18 -0.15 0.32 -0.19 + 70 71 72 + A A A + Frequencies -- 1109.0822 1119.8115 1128.7492 + Red. masses -- 1.5319 3.5798 1.7668 + Frc consts -- 1.1102 2.6449 1.3263 + IR Inten -- 14.5448 21.0732 9.2553 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 0.02 0.04 + 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 0.02 -0.01 + 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.02 0.07 + 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.09 0.02 -0.08 + 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.12 + 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.14 -0.05 0.00 + 7 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.44 0.15 0.22 + 8 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.37 0.09 -0.28 + 9 1 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.09 0.64 + 10 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.16 -0.04 -0.03 + 11 53 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.02 + 13 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 + 14 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.02 0.01 + 15 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 + 16 6 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 17 6 -0.00 0.06 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 + 18 6 0.11 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 19 6 -0.09 -0.05 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 20 6 -0.04 -0.07 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 + 21 1 0.41 0.19 -0.05 0.01 0.01 0.00 0.01 0.00 0.00 + 22 6 0.06 -0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 23 1 -0.50 0.10 0.02 0.03 -0.01 -0.01 -0.01 0.00 0.00 + 24 6 -0.02 0.08 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 25 1 -0.25 0.01 0.02 0.02 -0.00 -0.01 -0.00 0.00 -0.00 + 26 1 0.27 0.11 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 + 27 1 -0.09 0.57 -0.04 -0.00 -0.01 0.00 -0.00 0.01 -0.00 + 28 6 0.00 -0.00 -0.00 0.06 -0.02 -0.08 0.00 -0.00 0.00 + 29 6 0.00 -0.00 0.00 0.31 -0.19 0.17 -0.00 0.00 0.00 + 30 6 -0.00 -0.00 0.00 -0.02 -0.01 0.12 -0.00 0.00 -0.00 + 31 6 -0.00 0.00 -0.00 -0.14 0.06 0.02 0.00 -0.00 0.00 + 32 6 -0.00 0.00 0.00 -0.02 0.01 -0.02 -0.00 -0.00 -0.00 + 33 6 -0.00 0.00 -0.00 -0.04 0.04 -0.11 -0.00 0.00 -0.00 + 34 1 0.00 0.00 -0.00 -0.14 0.20 -0.49 0.00 -0.00 0.00 + 35 1 -0.00 0.00 0.00 -0.39 0.15 0.16 -0.00 0.00 -0.00 + 36 1 -0.00 0.00 -0.00 -0.30 0.20 -0.25 0.00 -0.00 0.00 + 37 1 -0.01 0.00 -0.00 -0.22 0.12 -0.11 -0.00 0.00 0.00 + 38 16 -0.00 0.00 0.00 -0.04 0.02 -0.02 -0.00 -0.00 0.00 + 39 6 0.00 -0.00 0.00 0.02 -0.01 0.02 0.00 0.00 -0.00 + 40 1 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.00 0.00 + 41 1 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 + 42 1 -0.00 0.00 -0.00 0.04 -0.04 0.03 -0.00 -0.00 0.00 + 73 74 75 + A A A + Frequencies -- 1143.5085 1174.2242 1175.1681 + Red. masses -- 1.3024 1.1081 1.1406 + Frc consts -- 1.0034 0.9002 0.9280 + IR Inten -- 16.1375 0.0774 1.1391 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.03 + 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.01 -0.02 + 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.01 + 4 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 + 5 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 + 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.05 + 7 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.64 -0.21 -0.28 + 8 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.35 0.09 -0.27 + 9 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.06 0.05 0.31 + 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.06 0.02 0.38 + 11 53 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 13 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 + 14 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 + 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 17 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 18 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 + 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 + 20 6 -0.00 -0.00 -0.00 0.04 -0.02 -0.00 -0.00 0.00 0.00 + 21 1 0.00 0.00 0.00 -0.13 -0.11 0.02 0.00 0.00 -0.00 + 22 6 0.00 0.00 -0.00 -0.04 -0.03 0.00 0.00 0.00 -0.00 + 23 1 -0.00 0.00 0.00 0.18 -0.08 -0.00 -0.01 0.00 0.00 + 24 6 0.00 -0.00 0.00 -0.01 0.06 -0.00 0.00 -0.00 0.00 + 25 1 -0.00 0.00 0.00 0.43 -0.17 -0.02 -0.01 0.00 0.00 + 26 1 0.00 0.00 -0.00 -0.40 -0.31 0.05 0.01 0.01 -0.00 + 27 1 0.00 -0.00 -0.00 -0.09 0.66 -0.04 0.00 -0.02 0.00 + 28 6 -0.07 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 29 6 -0.00 0.01 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 30 6 0.04 -0.03 0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 31 6 -0.06 0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 32 6 0.01 -0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 + 33 6 0.05 -0.03 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 + 34 1 -0.24 0.19 -0.30 -0.00 0.00 -0.00 0.00 0.00 0.00 + 35 1 0.45 -0.22 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 36 1 -0.26 0.19 -0.37 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 37 1 0.46 -0.24 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 + 38 16 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 39 6 -0.02 0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 40 1 -0.08 0.03 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 41 1 0.04 -0.02 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 + 42 1 0.09 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 76 77 78 + A A A + Frequencies -- 1180.3161 1200.9753 1208.8823 + Red. masses -- 2.2799 1.1162 1.1137 + Frc consts -- 1.8714 0.9486 0.9589 + IR Inten -- 12.3485 0.6270 1.9225 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.00 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 2 6 -0.01 -0.00 -0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 + 3 6 0.04 -0.01 0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 + 4 6 0.08 -0.00 0.25 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 5 6 -0.01 0.00 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 6 6 -0.04 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 + 7 1 0.01 -0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 8 1 -0.54 0.16 -0.56 0.00 -0.00 0.00 0.00 -0.00 0.00 + 9 1 0.05 -0.03 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 10 1 0.02 -0.01 -0.50 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 11 53 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 12 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 + 13 8 0.04 -0.04 -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 + 14 8 -0.06 0.04 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 + 15 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 16 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 + 17 6 -0.01 -0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 + 18 6 0.00 0.00 -0.00 0.05 0.03 -0.01 0.00 0.00 -0.00 + 19 6 -0.00 -0.00 0.00 0.04 -0.02 0.00 0.00 -0.00 0.00 + 20 6 0.00 0.00 -0.00 -0.04 0.02 0.00 -0.00 0.00 0.00 + 21 1 0.01 0.00 -0.00 0.43 0.32 -0.06 0.01 0.01 -0.00 + 22 6 0.00 -0.00 0.00 -0.03 -0.03 0.00 -0.00 -0.00 0.00 + 23 1 0.01 -0.01 -0.00 0.47 -0.19 -0.02 0.01 -0.00 -0.00 + 24 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 + 25 1 0.01 -0.00 -0.00 -0.47 0.19 0.02 -0.01 0.00 0.00 + 26 1 -0.01 -0.01 0.00 -0.33 -0.27 0.05 -0.01 -0.00 0.00 + 27 1 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 + 28 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.04 + 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 + 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.02 0.01 + 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.04 + 32 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 + 33 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.02 -0.00 + 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.20 0.19 -0.38 + 35 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.41 0.19 0.03 + 36 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.23 -0.20 0.43 + 37 1 0.00 0.00 -0.00 -0.01 0.00 0.00 0.48 -0.23 -0.03 + 38 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 39 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 40 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 + 41 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 42 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 + 79 80 81 + A A A + Frequencies -- 1234.9381 1246.8429 1279.7150 + Red. masses -- 4.1643 2.7728 1.4827 + Frc consts -- 3.7418 2.5398 1.4307 + IR Inten -- 12.9179 3.3925 3.8452 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.01 0.00 + 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.02 + 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.01 0.04 + 4 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.10 0.04 0.08 + 5 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.07 0.02 -0.11 + 6 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.04 -0.01 0.02 + 7 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.10 0.03 0.06 + 8 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.13 0.04 -0.16 + 9 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.14 -0.10 -0.63 + 10 1 0.00 0.00 -0.03 0.00 0.00 -0.00 -0.04 0.03 0.69 + 11 53 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 12 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 + 13 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 + 14 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 15 6 -0.03 -0.07 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 16 6 -0.24 0.04 0.08 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 17 6 0.40 0.08 -0.03 0.01 0.00 -0.00 0.00 -0.00 0.00 + 18 6 0.05 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 19 6 0.08 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 20 6 -0.08 -0.10 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 21 1 -0.28 -0.27 0.03 -0.01 -0.01 0.00 -0.00 -0.00 0.00 + 22 6 -0.12 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 23 1 -0.29 0.16 0.04 -0.01 0.00 0.00 -0.01 0.00 0.00 + 24 6 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 25 1 -0.51 0.06 0.03 -0.01 0.00 0.00 -0.00 -0.00 0.00 + 26 1 -0.40 -0.14 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 27 1 0.02 -0.06 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 28 6 0.01 -0.00 -0.01 -0.10 0.04 0.03 0.00 -0.00 -0.00 + 29 6 0.01 -0.01 0.02 0.01 -0.00 -0.01 -0.00 0.00 0.00 + 30 6 0.01 -0.01 0.00 -0.04 0.04 -0.10 -0.00 0.00 -0.00 + 31 6 -0.01 0.01 -0.00 0.05 -0.03 0.04 0.00 -0.00 -0.00 + 32 6 -0.01 0.00 0.00 0.26 -0.16 0.14 -0.00 0.00 -0.00 + 33 6 0.00 0.00 -0.01 0.05 -0.03 0.03 -0.00 0.00 0.00 + 34 1 -0.01 0.02 -0.04 -0.26 0.19 -0.26 -0.00 0.00 -0.00 + 35 1 0.01 -0.00 0.00 -0.33 0.18 -0.09 0.00 -0.00 -0.00 + 36 1 -0.00 0.00 0.00 -0.13 0.13 -0.33 0.00 -0.00 0.00 + 37 1 -0.02 0.01 -0.01 -0.31 0.13 0.06 -0.00 0.00 0.00 + 38 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 39 6 0.00 -0.00 -0.00 -0.10 0.06 -0.05 -0.00 0.00 0.00 + 40 1 0.01 -0.01 0.01 -0.22 0.16 -0.20 0.00 -0.00 0.00 + 41 1 0.00 0.00 0.01 -0.21 0.08 -0.11 0.00 -0.00 -0.00 + 42 1 -0.00 -0.00 0.00 -0.23 0.17 -0.08 0.00 -0.00 -0.00 + 82 83 84 + A A A + Frequencies -- 1311.9878 1318.4547 1323.7293 + Red. masses -- 5.9422 3.7204 7.7360 + Frc consts -- 6.0264 3.8104 7.9866 + IR Inten -- 2.8066 3.0741 11.2041 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.00 -0.00 -0.02 0.01 0.01 0.26 -0.09 -0.10 + 2 6 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.21 0.06 -0.17 + 3 6 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.05 0.03 0.30 + 4 6 0.01 -0.00 -0.00 -0.03 0.01 0.01 0.35 -0.11 -0.11 + 5 6 -0.01 0.00 -0.01 0.02 -0.00 0.01 -0.27 0.06 -0.20 + 6 6 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.04 0.02 0.29 + 7 1 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.37 0.14 0.17 + 8 1 0.01 -0.00 0.01 -0.02 0.01 -0.02 0.23 -0.08 0.20 + 9 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 + 10 1 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.04 0.01 -0.26 + 11 53 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 12 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 + 13 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.04 + 14 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 + 15 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 + 16 6 0.02 -0.02 -0.00 0.03 -0.02 0.01 -0.00 -0.01 -0.00 + 17 6 -0.02 0.03 -0.00 -0.07 0.32 -0.01 -0.00 0.05 -0.00 + 18 6 -0.01 -0.01 0.00 -0.10 -0.12 0.01 -0.01 -0.01 0.00 + 19 6 0.01 -0.01 0.00 0.11 -0.09 0.00 0.02 -0.01 0.00 + 20 6 0.02 -0.00 -0.00 0.17 -0.08 -0.01 0.02 -0.01 -0.00 + 21 1 -0.01 -0.02 0.00 -0.26 -0.25 0.03 -0.04 -0.04 0.01 + 22 6 -0.01 -0.02 0.00 -0.12 -0.14 0.02 -0.02 -0.02 0.00 + 23 1 0.05 -0.03 -0.00 0.37 -0.20 -0.01 0.04 -0.02 -0.00 + 24 6 -0.00 0.01 -0.00 -0.02 0.14 -0.01 -0.00 0.02 -0.00 + 25 1 -0.03 0.01 0.00 -0.41 0.14 0.02 -0.06 0.02 0.00 + 26 1 0.06 0.03 -0.01 0.41 0.27 -0.05 0.05 0.04 -0.01 + 27 1 0.00 -0.01 0.00 0.02 -0.10 0.01 0.00 -0.01 0.00 + 28 6 -0.05 0.07 -0.20 0.00 -0.00 0.01 0.00 -0.00 0.01 + 29 6 -0.18 0.03 0.36 0.01 0.00 -0.02 0.01 -0.00 -0.02 + 30 6 0.19 -0.08 -0.08 -0.02 0.01 0.00 -0.01 0.00 0.00 + 31 6 -0.06 0.08 -0.21 0.01 -0.01 0.01 0.00 -0.00 0.01 + 32 6 -0.11 0.01 0.25 0.01 -0.00 -0.02 0.00 0.00 -0.01 + 33 6 0.21 -0.09 -0.06 -0.01 0.01 0.00 -0.01 0.01 0.00 + 34 1 -0.10 0.11 -0.29 0.00 0.00 0.00 0.01 -0.01 0.02 + 35 1 0.27 -0.08 -0.08 0.00 -0.00 0.00 -0.01 0.00 0.00 + 36 1 0.17 -0.13 0.20 -0.00 0.00 -0.00 -0.01 0.01 -0.02 + 37 1 -0.33 0.16 -0.03 0.02 -0.01 0.00 0.01 -0.01 0.00 + 38 16 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 + 39 6 0.02 0.00 -0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 40 1 0.14 -0.04 0.12 -0.01 0.00 -0.01 -0.00 0.00 -0.00 + 41 1 -0.12 0.07 0.18 0.01 -0.01 -0.01 0.01 -0.00 -0.01 + 42 1 -0.21 0.00 -0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 + 85 86 87 + A A A + Frequencies -- 1336.2642 1351.8527 1397.5971 + Red. masses -- 1.3530 1.6054 11.1611 + Frc consts -- 1.4235 1.7285 12.8446 + IR Inten -- 3.4419 0.9608 488.5221 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.02 0.01 + 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.05 + 4 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.00 -0.13 + 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.03 + 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.01 0.08 + 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.15 -0.05 -0.06 + 8 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.24 -0.07 0.26 + 9 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.03 0.16 + 10 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 -0.01 -0.01 + 11 53 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.21 0.05 0.64 + 13 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.17 -0.22 -0.32 + 14 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.30 0.18 -0.09 + 15 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 + 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 + 17 6 -0.00 -0.00 -0.00 0.00 0.03 -0.00 0.00 -0.00 -0.00 + 18 6 0.00 0.00 -0.00 0.11 0.06 -0.01 0.00 0.00 -0.00 + 19 6 -0.00 0.00 0.00 -0.13 0.03 0.01 0.00 -0.00 0.00 + 20 6 -0.00 0.00 0.00 -0.04 0.00 0.00 -0.00 -0.00 0.00 + 21 1 0.00 0.00 -0.00 -0.45 -0.38 0.06 0.00 -0.00 0.00 + 22 6 0.00 0.00 -0.00 0.04 0.01 -0.00 0.00 0.00 -0.00 + 23 1 -0.00 0.00 -0.00 0.52 -0.23 -0.02 -0.01 0.00 0.00 + 24 6 0.00 -0.00 0.00 0.02 -0.12 0.01 -0.00 0.00 -0.00 + 25 1 0.00 -0.00 -0.00 -0.25 0.08 0.01 0.01 -0.00 0.00 + 26 1 -0.00 -0.00 0.00 0.24 0.16 -0.02 -0.01 -0.01 0.00 + 27 1 -0.00 0.00 -0.00 -0.05 0.34 -0.03 0.00 -0.01 0.00 + 28 6 0.03 -0.03 0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 + 29 6 -0.02 0.00 0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 + 30 6 -0.06 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 31 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 32 6 0.06 -0.01 -0.12 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 33 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 34 1 -0.22 0.20 -0.42 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 35 1 0.46 -0.23 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.00 + 36 1 0.19 -0.17 0.37 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 37 1 -0.40 0.20 0.03 -0.00 0.00 -0.00 -0.01 0.00 0.00 + 38 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 39 6 -0.02 0.00 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 40 1 -0.07 -0.00 -0.05 0.00 -0.00 0.00 0.00 -0.01 0.01 + 41 1 0.07 -0.04 -0.11 0.00 0.00 0.00 0.01 -0.00 0.00 + 42 1 0.11 0.02 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 + 88 89 90 + A A A + Frequencies -- 1412.6505 1435.2488 1469.0290 + Red. masses -- 1.2782 2.3503 2.1613 + Frc consts -- 1.5029 2.8525 2.7480 + IR Inten -- 0.2231 1.0144 22.1777 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.11 0.04 0.07 + 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.07 0.02 -0.14 + 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.10 -0.03 0.00 + 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.09 0.04 0.10 + 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.11 + 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.07 -0.02 0.11 + 7 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.58 -0.20 -0.22 + 8 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.46 -0.13 0.29 + 9 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.11 -0.03 0.05 + 10 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.15 -0.05 -0.34 + 11 53 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.03 + 13 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 14 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.01 + 15 6 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 + 16 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 + 17 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 18 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 + 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 21 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 23 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 25 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 + 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 + 27 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 + 28 6 -0.00 -0.00 0.01 0.13 -0.07 0.05 -0.00 0.00 -0.00 + 29 6 -0.00 0.00 -0.00 -0.05 0.00 0.09 -0.00 0.00 0.00 + 30 6 -0.01 0.01 -0.01 -0.10 0.07 -0.08 0.00 -0.00 0.00 + 31 6 0.01 -0.01 0.02 0.13 -0.07 0.05 -0.00 0.00 -0.00 + 32 6 0.02 -0.01 0.01 -0.06 0.01 0.09 0.00 0.00 -0.00 + 33 6 0.01 -0.00 -0.01 -0.11 0.07 -0.09 0.00 -0.00 0.00 + 34 1 -0.03 0.03 -0.04 -0.07 0.11 -0.35 0.00 -0.00 0.00 + 35 1 -0.03 0.02 -0.01 0.32 -0.14 -0.13 -0.00 0.00 0.00 + 36 1 -0.03 0.03 -0.05 -0.08 0.11 -0.36 -0.00 -0.00 0.00 + 37 1 -0.04 0.02 -0.00 0.33 -0.14 -0.13 -0.00 0.00 0.00 + 38 16 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 + 39 6 -0.11 0.08 -0.07 0.04 -0.01 -0.05 -0.00 0.00 0.00 + 40 1 0.19 -0.34 0.33 0.01 0.22 -0.06 0.00 -0.00 0.00 + 41 1 0.54 -0.03 0.30 -0.20 0.11 0.36 0.00 -0.00 -0.01 + 42 1 0.29 -0.47 0.10 -0.15 -0.20 0.09 0.00 0.01 -0.00 + 91 92 93 + A A A + Frequencies -- 1474.1477 1477.4521 1480.6678 + Red. masses -- 1.0575 2.2608 1.1428 + Frc consts -- 1.3540 2.9076 1.4762 + IR Inten -- 16.1209 14.3106 25.7233 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 6 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 7 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 + 8 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 + 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 + 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 + 11 53 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 13 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 14 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 15 6 -0.00 -0.00 -0.00 0.02 0.03 0.03 -0.00 -0.00 -0.00 + 16 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.00 0.00 0.00 + 17 6 -0.00 0.00 0.00 0.02 -0.15 0.01 -0.00 0.00 0.00 + 18 6 0.00 -0.00 -0.00 -0.10 0.05 0.00 -0.00 -0.00 -0.00 + 19 6 0.00 -0.00 0.00 0.09 0.07 -0.01 0.00 -0.00 0.00 + 20 6 -0.00 -0.00 0.00 0.15 0.02 -0.01 -0.00 -0.00 0.00 + 21 1 -0.00 -0.00 0.00 0.05 0.18 -0.02 -0.00 -0.00 0.00 + 22 6 -0.00 -0.00 -0.00 -0.15 -0.02 0.01 -0.00 -0.00 0.00 + 23 1 0.00 -0.00 0.00 -0.14 0.18 0.01 0.00 -0.00 -0.00 + 24 6 0.00 0.00 -0.00 0.02 -0.12 0.01 0.00 0.00 -0.00 + 25 1 0.00 -0.00 0.00 -0.38 0.25 0.01 0.00 -0.00 0.00 + 26 1 -0.00 -0.00 0.00 0.27 0.33 -0.05 0.00 0.00 -0.00 + 27 1 0.00 -0.00 0.00 -0.09 0.63 -0.04 0.00 -0.00 0.00 + 28 6 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.03 0.01 0.01 + 29 6 0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.03 -0.00 -0.04 + 30 6 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.04 + 31 6 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.03 0.02 -0.03 + 32 6 0.00 -0.02 -0.01 0.00 -0.00 0.00 0.02 0.00 -0.03 + 33 6 0.02 -0.01 0.01 -0.00 -0.00 0.00 0.03 -0.02 0.02 + 34 1 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.06 + 35 1 -0.02 0.01 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.04 + 36 1 0.00 -0.01 0.03 0.00 -0.00 0.00 0.06 -0.06 0.14 + 37 1 -0.06 0.03 0.01 0.00 -0.00 0.00 -0.09 0.04 0.03 + 38 16 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 39 6 -0.03 -0.04 -0.03 -0.00 -0.00 -0.00 0.04 0.00 -0.02 + 40 1 0.22 0.56 0.37 -0.00 0.00 -0.00 -0.22 0.26 -0.35 + 41 1 -0.39 0.10 0.17 -0.00 0.00 0.00 -0.09 0.12 0.57 + 42 1 0.53 -0.05 -0.14 0.00 -0.00 0.00 -0.27 -0.47 0.28 + 94 95 96 + A A A + Frequencies -- 1494.0060 1528.4547 1538.1975 + Red. masses -- 2.4952 2.2925 2.4724 + Frc consts -- 3.2814 3.1555 3.4467 + IR Inten -- 9.8713 26.9051 107.3697 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 -0.00 0.10 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 2 6 -0.10 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 3 6 0.03 -0.02 -0.15 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 4 6 0.13 -0.03 0.12 0.00 -0.00 0.00 0.00 -0.00 0.00 + 5 6 -0.15 0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 6 6 0.06 -0.02 -0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 7 1 -0.03 0.01 0.15 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 8 1 0.27 -0.07 0.31 0.00 -0.00 0.00 0.00 0.00 0.00 + 9 1 -0.05 0.05 0.54 0.00 0.00 0.00 -0.00 0.00 0.00 + 10 1 -0.04 0.02 0.61 -0.00 0.00 0.01 -0.00 -0.00 0.00 + 11 53 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 -0.01 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 13 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 14 8 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 15 6 0.00 0.00 0.00 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 + 16 6 -0.00 -0.00 -0.00 -0.02 0.03 0.03 0.01 0.01 0.01 + 17 6 -0.00 0.00 0.00 0.14 0.01 -0.01 -0.01 -0.00 0.00 + 18 6 0.00 0.00 -0.00 -0.07 -0.11 0.01 0.00 0.01 -0.00 + 19 6 -0.00 -0.00 0.00 -0.09 0.09 -0.00 0.01 -0.00 0.00 + 20 6 -0.00 -0.00 0.00 -0.11 0.10 0.00 0.01 -0.00 -0.00 + 21 1 -0.01 -0.01 0.00 0.42 0.25 -0.05 -0.02 -0.01 0.00 + 22 6 0.00 0.00 -0.00 -0.09 -0.12 0.02 0.00 0.01 -0.00 + 23 1 -0.00 -0.00 0.00 0.41 -0.09 -0.02 -0.02 0.01 -0.00 + 24 6 -0.00 0.00 -0.00 0.10 0.01 -0.01 -0.01 -0.00 0.00 + 25 1 0.00 -0.00 0.00 0.44 -0.11 -0.02 -0.02 0.01 0.00 + 26 1 -0.01 -0.01 0.00 0.40 0.25 -0.05 -0.02 -0.01 0.00 + 27 1 0.00 -0.01 0.00 0.12 0.05 -0.01 -0.01 0.00 -0.00 + 28 6 0.00 0.00 -0.00 0.00 -0.00 0.01 0.05 -0.06 0.16 + 29 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.10 0.07 -0.07 + 30 6 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.15 -0.07 -0.04 + 31 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.11 + 32 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.12 0.07 -0.07 + 33 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.10 -0.04 -0.06 + 34 1 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.26 0.20 -0.38 + 35 1 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.45 0.23 -0.01 + 36 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.23 0.17 -0.28 + 37 1 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.38 0.20 -0.05 + 38 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 39 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.02 0.02 + 40 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 + 41 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 + 42 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.02 0.04 + 97 98 99 + A A A + Frequencies -- 1575.2809 1628.4949 1634.2695 + Red. masses -- 10.3443 6.3934 6.3457 + Frc consts -- 15.1240 9.9897 9.9856 + IR Inten -- 25.4682 31.3073 1.0781 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.00 0.00 0.37 -0.12 -0.14 -0.01 0.00 0.00 + 2 6 -0.02 0.00 -0.01 -0.25 0.08 0.00 0.01 -0.00 -0.00 + 3 6 0.01 -0.00 0.00 0.14 -0.05 -0.19 -0.00 0.00 0.01 + 4 6 -0.00 0.00 0.00 -0.25 0.09 0.13 0.01 -0.00 -0.00 + 5 6 -0.00 -0.00 -0.00 0.18 -0.05 0.04 -0.01 0.00 -0.00 + 6 6 -0.00 -0.00 -0.01 -0.16 0.05 0.11 0.00 -0.00 -0.00 + 7 1 -0.01 0.00 0.01 -0.46 0.16 0.22 0.01 -0.00 -0.01 + 8 1 0.02 -0.01 0.02 0.06 -0.00 0.30 -0.00 -0.00 -0.01 + 9 1 0.00 -0.00 0.01 0.08 -0.00 0.31 -0.00 0.00 -0.01 + 10 1 -0.00 0.01 0.03 -0.16 0.05 -0.10 0.00 -0.00 0.00 + 11 53 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 12 6 -0.00 0.00 0.00 -0.10 0.08 0.01 0.00 -0.00 -0.00 + 13 8 0.00 -0.00 -0.00 0.02 -0.03 -0.04 -0.00 0.00 0.00 + 14 8 0.00 -0.00 0.00 0.06 -0.04 0.02 -0.00 0.00 -0.00 + 15 6 -0.24 -0.40 -0.37 0.00 0.01 0.01 0.01 0.01 0.01 + 16 6 0.29 0.46 0.39 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 + 17 6 -0.12 -0.04 -0.02 0.00 -0.00 0.00 0.01 -0.02 0.00 + 18 6 -0.05 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 + 19 6 0.08 -0.03 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 + 20 6 0.05 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 + 21 1 -0.02 0.04 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.00 + 22 6 0.00 0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 + 23 1 -0.21 0.08 -0.05 0.00 -0.00 0.00 0.02 0.00 0.00 + 24 6 -0.01 -0.10 0.01 0.00 0.00 -0.00 -0.00 0.03 -0.00 + 25 1 -0.10 0.10 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 + 26 1 -0.09 0.02 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 + 27 1 -0.06 0.21 -0.02 0.00 -0.00 0.00 0.01 -0.04 0.00 + 28 6 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.04 0.23 + 29 6 0.02 -0.01 0.01 0.00 -0.00 -0.01 0.16 -0.02 -0.30 + 30 6 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.19 0.07 0.14 + 31 6 -0.00 0.01 -0.03 0.00 -0.00 -0.01 0.03 0.03 -0.23 + 32 6 0.01 -0.01 0.04 -0.01 0.00 0.01 -0.18 0.02 0.33 + 33 6 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.18 -0.06 -0.15 + 34 1 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.23 0.14 -0.13 + 35 1 0.07 -0.04 0.00 0.01 -0.01 0.00 0.25 -0.16 0.13 + 36 1 0.04 -0.03 0.04 0.01 -0.00 0.00 0.24 -0.14 0.10 + 37 1 0.05 -0.02 -0.01 -0.01 0.00 -0.00 -0.22 0.13 -0.14 + 38 16 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 + 39 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.03 + 40 1 0.01 -0.02 0.02 0.00 -0.01 0.00 0.14 -0.17 0.15 + 41 1 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.14 + 42 1 -0.00 0.03 -0.02 -0.00 0.01 -0.00 -0.09 0.19 -0.09 + 100 101 102 + A A A + Frequencies -- 1645.0490 1653.0061 1666.2961 + Red. masses -- 5.9975 6.4644 5.9884 + Frc consts -- 9.5626 10.4070 9.7963 + IR Inten -- 1.5086 24.2168 26.4909 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.00 0.05 -0.01 0.16 -0.00 0.00 -0.00 + 2 6 0.00 0.00 0.00 -0.20 0.05 -0.28 0.00 -0.00 0.00 + 3 6 0.00 -0.00 -0.00 0.04 0.00 0.34 -0.00 0.00 -0.00 + 4 6 -0.00 0.00 0.00 -0.08 0.01 -0.18 0.00 -0.00 0.00 + 5 6 -0.00 -0.00 -0.00 0.16 -0.04 0.23 -0.00 0.00 -0.00 + 6 6 -0.00 0.00 0.00 -0.02 -0.00 -0.32 0.00 -0.00 0.00 + 7 1 -0.00 0.00 -0.00 0.10 -0.03 0.17 0.00 -0.00 -0.00 + 8 1 -0.00 0.00 0.00 0.36 -0.12 0.18 -0.00 0.00 -0.00 + 9 1 -0.00 0.00 0.00 0.15 -0.07 -0.32 -0.00 0.00 0.00 + 10 1 0.00 0.00 -0.00 -0.12 0.04 0.38 0.00 -0.00 -0.00 + 11 53 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 12 6 0.01 -0.00 -0.00 0.01 0.00 0.02 -0.01 0.01 0.00 + 13 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 14 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 15 6 -0.02 -0.04 -0.03 0.00 0.01 0.01 0.01 0.01 0.01 + 16 6 0.02 0.06 0.04 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 + 17 6 0.04 -0.30 0.01 -0.00 -0.00 0.00 -0.20 -0.04 0.01 + 18 6 0.06 0.20 -0.02 0.00 0.00 -0.00 0.29 0.13 -0.03 + 19 6 -0.14 0.18 -0.00 0.00 0.00 -0.00 0.30 -0.03 -0.02 + 20 6 0.12 -0.20 0.01 -0.00 -0.00 0.00 -0.30 0.03 0.02 + 21 1 -0.30 -0.06 0.03 -0.01 -0.00 0.00 -0.25 -0.30 0.04 + 22 6 -0.03 -0.22 0.02 -0.00 -0.00 0.00 -0.28 -0.13 0.03 + 23 1 0.30 0.01 -0.02 0.00 0.00 0.00 -0.28 0.21 -0.00 + 24 6 -0.06 0.38 -0.03 0.00 0.00 -0.00 0.15 0.04 -0.01 + 25 1 -0.25 -0.09 0.02 0.00 -0.00 0.00 0.27 -0.21 -0.00 + 26 1 0.25 -0.04 -0.02 0.00 0.00 -0.00 0.22 0.27 -0.04 + 27 1 0.06 -0.47 0.04 0.00 -0.01 0.00 0.18 0.00 -0.02 + 28 6 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 + 29 6 -0.01 0.00 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 + 30 6 0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 + 31 6 -0.01 0.00 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.01 + 32 6 0.02 -0.00 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.00 + 33 6 -0.02 0.01 0.01 0.00 -0.00 0.00 -0.02 0.01 -0.00 + 34 1 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 + 35 1 -0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 + 36 1 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 + 37 1 0.02 -0.01 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.00 + 38 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 39 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 40 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 41 1 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 42 1 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 103 104 105 + A A A + Frequencies -- 1671.9122 1690.8836 3041.7225 + Red. masses -- 6.2470 12.3249 1.0388 + Frc consts -- 10.2884 20.7615 5.6628 + IR Inten -- 0.6485 1260.9371 44.7539 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 0.08 -0.03 -0.03 0.00 -0.00 0.00 + 2 6 0.00 -0.00 0.00 -0.07 0.02 -0.01 -0.00 0.00 0.00 + 3 6 -0.00 0.00 -0.01 0.06 -0.02 -0.05 -0.00 0.00 -0.00 + 4 6 0.00 -0.00 0.00 -0.13 0.06 0.06 -0.00 -0.00 0.00 + 5 6 -0.00 0.00 -0.00 0.06 -0.02 -0.01 -0.00 -0.00 -0.00 + 6 6 0.00 -0.00 0.00 -0.04 0.01 0.04 -0.00 -0.00 -0.00 + 7 1 0.00 -0.00 -0.00 -0.08 0.03 0.04 -0.00 0.00 -0.00 + 8 1 -0.01 0.00 -0.00 0.04 -0.01 0.10 0.00 -0.00 -0.00 + 9 1 -0.00 0.00 0.00 0.06 0.00 0.12 0.00 -0.00 0.00 + 10 1 0.00 0.00 -0.01 -0.03 0.01 -0.06 0.00 -0.00 0.00 + 11 53 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 12 6 -0.00 0.00 0.00 0.65 -0.48 -0.21 0.00 -0.00 0.00 + 13 8 0.00 -0.00 -0.00 -0.14 0.15 0.18 -0.00 0.00 -0.00 + 14 8 0.00 -0.00 0.00 -0.30 0.19 -0.03 -0.00 0.00 -0.00 + 15 6 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 + 16 6 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 + 17 6 -0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 + 18 6 0.02 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 + 19 6 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 + 20 6 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 + 21 1 -0.02 -0.02 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 + 22 6 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 + 23 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 + 24 6 0.01 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 + 25 1 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 + 26 1 0.02 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 + 27 1 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 + 28 6 -0.18 0.13 -0.18 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 29 6 0.10 -0.07 0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 30 6 -0.24 0.13 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 31 6 0.20 -0.15 0.23 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 32 6 -0.19 0.12 -0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 33 6 0.29 -0.15 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 34 1 0.05 -0.08 0.28 0.00 -0.00 0.01 -0.00 0.00 0.00 + 35 1 0.25 -0.11 -0.11 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 36 1 -0.12 0.14 -0.36 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 37 1 -0.37 0.17 0.10 -0.00 0.00 0.00 0.00 -0.00 0.01 + 38 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 39 6 0.03 -0.02 0.02 -0.00 -0.00 -0.00 0.03 -0.04 0.02 + 40 1 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.39 -0.03 0.28 + 41 1 0.02 -0.01 0.03 -0.00 0.00 0.00 0.17 0.69 -0.11 + 42 1 -0.01 -0.03 0.04 0.00 -0.00 0.00 -0.10 -0.22 -0.44 + 106 107 108 + A A A + Frequencies -- 3108.0577 3133.1265 3181.6916 + Red. masses -- 1.0992 1.1034 1.0895 + Frc consts -- 6.2559 6.3819 6.4982 + IR Inten -- 25.3595 27.5906 16.9110 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 7 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 8 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 9 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 11 53 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 12 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 13 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 14 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 15 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 17 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 18 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 19 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 20 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 21 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 + 22 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 23 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 24 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 25 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 + 26 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 27 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 + 28 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.02 + 29 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 30 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 32 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 33 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.08 + 34 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.29 -0.10 -0.21 + 35 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 + 36 1 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 0.03 + 37 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.03 -0.16 0.91 + 38 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 39 6 -0.05 -0.07 -0.02 -0.04 0.01 0.08 0.00 -0.00 -0.00 + 40 1 0.32 0.00 -0.23 0.65 0.03 -0.45 -0.00 -0.00 0.00 + 41 1 0.15 0.65 -0.11 0.01 0.10 0.00 0.00 0.00 -0.00 + 42 1 0.12 0.24 0.56 -0.13 -0.25 -0.53 0.00 0.00 0.01 + 109 110 111 + A A A + Frequencies -- 3182.9692 3184.7632 3191.3272 + Red. masses -- 1.0889 1.0861 1.0888 + Frc consts -- 6.5001 6.4906 6.5334 + IR Inten -- 14.0888 2.2277 2.3565 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 6 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 + 8 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 + 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 11 53 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 13 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 14 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 15 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 17 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 18 6 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.02 0.03 -0.00 + 19 6 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.01 0.03 -0.00 + 20 6 -0.00 -0.00 0.00 0.02 0.04 -0.00 -0.01 -0.04 0.00 + 21 1 0.00 -0.00 0.00 -0.19 0.25 -0.01 0.30 -0.39 0.01 + 22 6 -0.00 0.00 -0.00 0.03 -0.03 0.00 0.03 -0.04 0.00 + 23 1 0.00 0.00 -0.00 -0.08 -0.21 0.02 -0.15 -0.38 0.04 + 24 6 0.00 0.00 -0.00 -0.05 -0.01 0.00 -0.01 0.00 0.00 + 25 1 0.00 0.01 -0.00 -0.20 -0.51 0.05 0.18 0.46 -0.05 + 26 1 0.00 -0.00 0.00 -0.30 0.38 -0.01 -0.35 0.46 -0.02 + 27 1 -0.00 -0.00 0.00 0.55 0.08 -0.04 0.09 0.01 -0.01 + 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 29 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 30 6 0.00 0.01 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 31 6 -0.06 0.02 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 32 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 33 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 34 1 0.04 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 35 1 -0.03 -0.10 0.49 -0.00 -0.00 0.01 0.00 0.00 -0.00 + 36 1 0.68 -0.23 -0.48 0.01 -0.00 -0.00 -0.00 0.00 0.00 + 37 1 -0.00 -0.00 0.02 -0.00 -0.00 0.01 0.00 0.00 -0.01 + 38 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 39 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 40 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 41 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 42 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 112 113 114 + A A A + Frequencies -- 3191.7176 3199.4892 3200.2717 + Red. masses -- 1.0872 1.0924 1.0953 + Frc consts -- 6.5257 6.5887 6.6094 + IR Inten -- 3.1792 17.8807 14.7931 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 -0.00 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 2 6 0.04 -0.01 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 3 6 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 4 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 6 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 7 1 -0.21 0.05 -0.55 -0.00 0.00 -0.00 0.00 -0.00 0.01 + 8 1 -0.43 0.16 0.57 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 9 1 0.28 -0.08 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 10 1 0.14 -0.04 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 11 53 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 13 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 14 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 18 6 0.00 -0.00 0.00 -0.03 0.04 -0.00 -0.00 0.00 -0.00 + 19 6 -0.00 -0.00 0.00 -0.02 -0.04 0.01 -0.00 -0.00 0.00 + 20 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 + 21 1 -0.01 0.01 -0.00 0.36 -0.46 0.01 0.02 -0.02 0.00 + 22 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 + 23 1 0.00 0.01 -0.00 0.19 0.49 -0.06 0.01 0.02 -0.00 + 24 6 0.00 -0.00 -0.00 -0.05 -0.01 0.00 -0.00 -0.00 0.00 + 25 1 -0.00 -0.01 0.00 -0.03 -0.07 0.01 -0.00 -0.00 0.00 + 26 1 0.01 -0.01 0.00 0.09 -0.12 0.01 0.00 -0.00 0.00 + 27 1 -0.00 -0.00 0.00 0.58 0.08 -0.04 0.02 0.00 -0.00 + 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 + 29 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 30 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.07 + 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.01 -0.02 + 32 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 33 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 34 1 0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.19 0.07 0.13 + 35 1 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.04 -0.18 0.82 + 36 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.37 0.13 0.26 + 37 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.05 + 38 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 39 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 41 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 42 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 115 116 117 + A A A + Frequencies -- 3203.4583 3204.5968 3205.4671 + Red. masses -- 1.0950 1.0915 1.0957 + Frc consts -- 6.6208 6.6043 6.6333 + IR Inten -- 2.6174 8.8287 34.4688 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 -0.02 0.01 -0.06 0.00 -0.00 0.00 + 2 6 0.00 -0.00 -0.00 0.02 -0.01 -0.03 -0.00 0.00 0.00 + 3 6 -0.00 0.00 -0.00 -0.04 0.01 -0.01 0.00 -0.00 0.00 + 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 6 6 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 + 7 1 0.00 -0.00 0.00 0.25 -0.06 0.63 -0.01 0.00 -0.02 + 8 1 -0.00 0.00 0.00 -0.24 0.09 0.31 0.01 -0.00 -0.01 + 9 1 0.00 -0.00 0.00 0.49 -0.15 0.08 -0.01 0.00 -0.00 + 10 1 -0.00 0.00 -0.00 -0.29 0.09 -0.05 0.00 -0.00 0.00 + 11 53 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 13 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 14 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 16 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 18 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 0.00 + 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.05 0.01 + 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.04 0.00 + 21 1 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.30 0.38 -0.01 + 22 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.03 0.00 + 23 1 -0.01 -0.02 0.00 0.01 0.01 -0.00 0.22 0.55 -0.06 + 24 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 + 25 1 -0.01 -0.02 0.00 0.00 0.01 -0.00 0.18 0.45 -0.05 + 26 1 0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.24 0.30 -0.01 + 27 1 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.12 0.01 -0.01 + 28 6 -0.06 0.02 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 29 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 30 6 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 31 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 32 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 33 6 0.00 -0.01 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 34 1 0.70 -0.25 -0.50 -0.00 0.00 0.00 0.02 -0.01 -0.02 + 35 1 -0.01 -0.04 0.19 0.00 0.00 -0.01 -0.00 -0.00 0.00 + 36 1 -0.12 0.04 0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 37 1 0.01 0.07 -0.36 -0.00 0.00 0.00 0.00 0.00 -0.01 + 38 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 39 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 40 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 41 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 118 119 120 + A A A + Frequencies -- 3212.8677 3214.0757 3222.2157 + Red. masses -- 1.0996 1.0950 1.0967 + Frc consts -- 6.6877 6.6649 6.7088 + IR Inten -- 19.8497 16.5639 11.8835 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.04 + 2 6 -0.00 0.00 0.00 -0.02 0.01 0.04 0.01 -0.00 -0.01 + 3 6 -0.00 0.00 -0.00 -0.07 0.02 -0.01 0.01 -0.00 0.00 + 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 6 6 0.00 -0.00 0.00 -0.03 0.01 -0.00 -0.07 0.02 -0.01 + 7 1 -0.00 0.00 -0.00 -0.06 0.01 -0.14 0.14 -0.03 0.37 + 8 1 0.00 -0.00 -0.00 0.29 -0.11 -0.39 -0.12 0.04 0.16 + 9 1 0.00 -0.00 0.00 0.74 -0.23 0.13 -0.16 0.05 -0.03 + 10 1 -0.00 0.00 -0.00 0.31 -0.10 0.05 0.83 -0.25 0.13 + 11 53 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 12 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 13 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 14 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 16 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 18 6 0.02 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 19 6 0.01 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 20 6 -0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 21 1 -0.17 0.22 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 22 6 -0.03 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 23 1 -0.14 -0.35 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 + 24 6 -0.05 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 25 1 0.16 0.41 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 26 1 0.31 -0.40 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 27 1 0.55 0.08 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 29 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 32 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 33 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 34 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 37 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 38 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 39 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 42 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 53 and mass 126.90040 + Atom 12 has atomic number 6 and mass 12.00000 + Atom 13 has atomic number 8 and mass 15.99491 + Atom 14 has atomic number 8 and mass 15.99491 + Atom 15 has atomic number 6 and mass 12.00000 + Atom 16 has atomic number 6 and mass 12.00000 + Atom 17 has atomic number 6 and mass 12.00000 + Atom 18 has atomic number 6 and mass 12.00000 + Atom 19 has atomic number 6 and mass 12.00000 + Atom 20 has atomic number 6 and mass 12.00000 + Atom 21 has atomic number 1 and mass 1.00783 + Atom 22 has atomic number 6 and mass 12.00000 + Atom 23 has atomic number 1 and mass 1.00783 + Atom 24 has atomic number 6 and mass 12.00000 + Atom 25 has atomic number 1 and mass 1.00783 + Atom 26 has atomic number 1 and mass 1.00783 + Atom 27 has atomic number 1 and mass 1.00783 + Atom 28 has atomic number 6 and mass 12.00000 + Atom 29 has atomic number 6 and mass 12.00000 + Atom 30 has atomic number 6 and mass 12.00000 + Atom 31 has atomic number 6 and mass 12.00000 + Atom 32 has atomic number 6 and mass 12.00000 + Atom 33 has atomic number 6 and mass 12.00000 + Atom 34 has atomic number 1 and mass 1.00783 + Atom 35 has atomic number 1 and mass 1.00783 + Atom 36 has atomic number 1 and mass 1.00783 + Atom 37 has atomic number 1 and mass 1.00783 + Atom 38 has atomic number 16 and mass 31.97207 + Atom 39 has atomic number 6 and mass 12.00000 + Atom 40 has atomic number 1 and mass 1.00783 + Atom 41 has atomic number 1 and mass 1.00783 + Atom 42 has atomic number 1 and mass 1.00783 + Molecular mass: 470.98750 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 6876.56753******************** + X 0.99979 -0.01946 -0.00565 + Y 0.01871 0.99362 -0.11124 + Z 0.00778 0.11111 0.99378 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.01260 0.00543 0.00486 + Rotational constants (GHZ): 0.26245 0.11319 0.10120 + Zero-point vibrational energy 824609.8 (Joules/Mol) + 197.08647 (Kcal/Mol) + Warning -- explicit consideration of 36 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 19.74 32.81 54.99 61.10 72.86 + (Kelvin) 89.17 97.42 112.50 130.44 138.96 + 173.86 190.83 203.49 216.74 236.58 + 293.24 311.45 332.61 336.81 390.57 + 414.91 437.21 461.19 541.16 575.62 + 586.48 601.68 605.60 623.15 637.65 + 683.11 720.10 757.31 787.00 835.31 + 867.39 915.68 924.59 940.03 941.68 + 977.94 1006.77 1015.57 1033.60 1042.33 + 1100.14 1138.95 1180.75 1195.94 1198.60 + 1206.36 1237.79 1254.40 1279.74 1302.05 + 1369.50 1402.76 1424.05 1443.82 1455.47 + 1457.47 1466.98 1474.44 1476.40 1476.53 + 1493.39 1524.21 1535.76 1535.82 1595.72 + 1611.16 1624.02 1645.25 1689.45 1690.80 + 1698.21 1727.94 1739.31 1776.80 1793.93 + 1841.22 1887.66 1896.96 1904.55 1922.59 + 1945.01 2010.83 2032.49 2065.00 2113.61 + 2120.97 2125.72 2130.35 2149.54 2199.11 + 2213.12 2266.48 2343.04 2351.35 2366.86 + 2378.31 2397.43 2405.51 2432.80 4376.36 + 4471.80 4507.87 4577.74 4579.58 4582.16 + 4591.61 4592.17 4603.35 4604.48 4609.06 + 4610.70 4611.95 4622.60 4624.34 4636.05 + + Zero-point correction= 0.314077 (Hartree/Particle) + Thermal correction to Energy= 0.338119 + Thermal correction to Enthalpy= 0.339063 + Thermal correction to Gibbs Free Energy= 0.256743 + Sum of electronic and zero-point Energies= -8315.937801 + Sum of electronic and thermal Energies= -8315.913759 + Sum of electronic and thermal Enthalpies= -8315.912815 + Sum of electronic and thermal Free Energies= -8315.995135 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 212.173 89.475 173.257 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 44.337 + Rotational 0.889 2.981 35.923 + Vibrational 210.396 83.513 92.997 + Vibration 1 0.593 1.986 7.382 + Vibration 2 0.593 1.985 6.373 + Vibration 3 0.594 1.982 5.349 + Vibration 4 0.595 1.980 5.141 + Vibration 5 0.595 1.977 4.792 + Vibration 6 0.597 1.972 4.393 + Vibration 7 0.598 1.970 4.219 + Vibration 8 0.599 1.964 3.936 + Vibration 9 0.602 1.956 3.646 + Vibration 10 0.603 1.952 3.522 + Vibration 11 0.609 1.932 3.087 + Vibration 12 0.613 1.921 2.907 + Vibration 13 0.615 1.912 2.784 + Vibration 14 0.618 1.902 2.664 + Vibration 15 0.623 1.886 2.498 + Vibration 16 0.639 1.834 2.098 + Vibration 17 0.645 1.816 1.988 + Vibration 18 0.653 1.793 1.870 + Vibration 19 0.654 1.789 1.847 + Vibration 20 0.675 1.726 1.587 + Vibration 21 0.685 1.695 1.483 + Vibration 22 0.695 1.666 1.395 + Vibration 23 0.706 1.634 1.307 + Vibration 24 0.747 1.521 1.055 + Vibration 25 0.766 1.470 0.962 + Vibration 26 0.772 1.454 0.935 + Vibration 27 0.781 1.431 0.898 + Vibration 28 0.783 1.425 0.889 + Vibration 29 0.794 1.398 0.849 + Vibration 30 0.803 1.376 0.817 + Vibration 31 0.832 1.306 0.724 + Vibration 32 0.856 1.249 0.657 + Vibration 33 0.881 1.192 0.595 + Vibration 34 0.902 1.146 0.550 + Vibration 35 0.937 1.073 0.484 + Vibration 36 0.961 1.026 0.445 + Q Log10(Q) Ln(Q) + Total Bot 0.806181-118 -118.093567 -271.920488 + Total V=0 0.235411D+27 26.371826 60.723373 + Vib (Bot) 0.126765-133 -133.897002 -308.309241 + Vib (Bot) 1 0.150981D+02 1.178922 2.714567 + Vib (Bot) 2 0.908144D+01 0.958155 2.206232 + Vib (Bot) 3 0.541464D+01 0.733569 1.689106 + Vib (Bot) 4 0.487146D+01 0.687659 1.583394 + Vib (Bot) 5 0.408174D+01 0.610846 1.406524 + Vib (Bot) 6 0.333131D+01 0.522616 1.203367 + Vib (Bot) 7 0.304690D+01 0.483859 1.114126 + Vib (Bot) 8 0.263447D+01 0.420692 0.968680 + Vib (Bot) 9 0.226753D+01 0.355553 0.818692 + Vib (Bot) 10 0.212631D+01 0.327627 0.754389 + Vib (Bot) 11 0.169086D+01 0.228109 0.525240 + Vib (Bot) 12 0.153600D+01 0.186390 0.429180 + Vib (Bot) 13 0.143710D+01 0.157488 0.362629 + Vib (Bot) 14 0.134580D+01 0.128979 0.296985 + Vib (Bot) 15 0.122779D+01 0.089125 0.205218 + Vib (Bot) 16 0.976897D+00 -0.010151 -0.023374 + Vib (Bot) 17 0.915118D+00 -0.038523 -0.088702 + Vib (Bot) 18 0.851541D+00 -0.069794 -0.160707 + Vib (Bot) 19 0.839848D+00 -0.075799 -0.174535 + Vib (Bot) 20 0.711408D+00 -0.147881 -0.340509 + Vib (Bot) 21 0.663718D+00 -0.178016 -0.409898 + Vib (Bot) 22 0.624462D+00 -0.204494 -0.470865 + Vib (Bot) 23 0.586257D+00 -0.231912 -0.533997 + Vib (Bot) 24 0.482008D+00 -0.316945 -0.729794 + Vib (Bot) 25 0.445479D+00 -0.351173 -0.808605 + Vib (Bot) 26 0.434802D+00 -0.361709 -0.832866 + Vib (Bot) 27 0.420458D+00 -0.376277 -0.866411 + Vib (Bot) 28 0.416868D+00 -0.380001 -0.874985 + Vib (Bot) 29 0.401315D+00 -0.396515 -0.913010 + Vib (Bot) 30 0.389066D+00 -0.409977 -0.944006 + Vib (Bot) 31 0.353825D+00 -0.451211 -1.038952 + Vib (Bot) 32 0.328233D+00 -0.483817 -1.114030 + Vib (Bot) 33 0.304872D+00 -0.515883 -1.187864 + Vib (Bot) 34 0.287725D+00 -0.541022 -1.245749 + Vib (Bot) 35 0.262321D+00 -0.581167 -1.338185 + Vib (Bot) 36 0.246951D+00 -0.607389 -1.398566 + Vib (V=0) 0.370161D+11 10.568391 24.334620 + Vib (V=0) 1 0.156064D+02 1.193301 2.747678 + Vib (V=0) 2 0.959519D+01 0.982054 2.261262 + Vib (V=0) 3 0.593767D+01 0.773616 1.781318 + Vib (V=0) 4 0.539706D+01 0.732157 1.685853 + Vib (V=0) 5 0.461225D+01 0.663913 1.528717 + Vib (V=0) 6 0.386863D+01 0.587557 1.352900 + Vib (V=0) 7 0.358766D+01 0.554811 1.277499 + Vib (V=0) 8 0.318149D+01 0.502631 1.157351 + Vib (V=0) 9 0.282200D+01 0.450557 1.037447 + Vib (V=0) 10 0.268431D+01 0.428832 0.987423 + Vib (V=0) 11 0.226324D+01 0.354731 0.816798 + Vib (V=0) 12 0.211533D+01 0.325378 0.749210 + Vib (V=0) 13 0.202160D+01 0.305695 0.703889 + Vib (V=0) 14 0.193568D+01 0.286833 0.660456 + Vib (V=0) 15 0.182570D+01 0.261429 0.601962 + Vib (V=0) 16 0.159742D+01 0.203419 0.468389 + Vib (V=0) 17 0.154280D+01 0.188311 0.433602 + Vib (V=0) 18 0.148748D+01 0.172452 0.397086 + Vib (V=0) 19 0.147742D+01 0.169503 0.390295 + Vib (V=0) 20 0.136954D+01 0.136575 0.314476 + Vib (V=0) 21 0.133098D+01 0.124170 0.285913 + Vib (V=0) 22 0.129997D+01 0.113933 0.262341 + Vib (V=0) 23 0.127052D+01 0.103981 0.239424 + Vib (V=0) 24 0.119450D+01 0.077187 0.177729 + Vib (V=0) 25 0.116967D+01 0.068062 0.156718 + Vib (V=0) 26 0.116261D+01 0.065434 0.150668 + Vib (V=0) 27 0.115329D+01 0.061938 0.142617 + Vib (V=0) 28 0.115098D+01 0.061069 0.140617 + Vib (V=0) 29 0.114113D+01 0.057337 0.132023 + Vib (V=0) 30 0.113354D+01 0.054437 0.125345 + Vib (V=0) 31 0.111253D+01 0.046311 0.106636 + Vib (V=0) 32 0.109811D+01 0.040646 0.093592 + Vib (V=0) 33 0.108562D+01 0.035677 0.082148 + Vib (V=0) 34 0.107688D+01 0.032166 0.074064 + Vib (V=0) 35 0.106463D+01 0.027201 0.062632 + Vib (V=0) 36 0.105766D+01 0.024346 0.056059 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.401761D+09 8.603968 19.811368 + Rotational 0.158295D+08 7.199467 16.577385 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000985 0.000003214 0.000006728 + 2 6 0.000001108 0.000002862 0.000006204 + 3 6 0.000000842 0.000000623 0.000004584 + 4 6 0.000000121 -0.000002286 0.000003604 + 5 6 0.000000792 -0.000001457 0.000004889 + 6 6 0.000001060 0.000001195 0.000005305 + 7 1 0.000001245 0.000005177 0.000007807 + 8 1 0.000001110 0.000004794 0.000006684 + 9 1 0.000000506 0.000000276 0.000004212 + 10 1 0.000000410 0.000000759 0.000006073 + 11 53 -0.000000254 -0.000004420 0.000003958 + 12 6 0.000000137 -0.000004619 0.000002703 + 13 8 0.000000484 -0.000006636 0.000003196 + 14 8 0.000000288 -0.000004020 0.000001460 + 15 6 0.000000752 -0.000003401 0.000001957 + 16 6 0.000000507 -0.000000303 0.000000749 + 17 6 0.000000137 -0.000000396 -0.000000293 + 18 6 -0.000000392 0.000000849 -0.000002714 + 19 6 0.000000163 -0.000001140 0.000001800 + 20 6 -0.000000548 0.000001198 -0.000003608 + 21 1 -0.000000556 0.000001714 -0.000004230 + 22 6 0.000000120 -0.000000761 0.000000911 + 23 1 0.000000416 -0.000001965 0.000003900 + 24 6 -0.000000223 0.000000233 -0.000001806 + 25 1 -0.000000739 0.000002082 -0.000005793 + 26 1 0.000000279 -0.000001538 0.000002384 + 27 1 -0.000000332 0.000000521 -0.000002514 + 28 6 -0.000001000 -0.000000224 -0.000003936 + 29 6 -0.000000342 0.000001993 -0.000000759 + 30 6 0.000000746 0.000002963 -0.000001131 + 31 6 -0.000000757 0.000002851 -0.000003190 + 32 6 -0.000001493 -0.000000841 -0.000003873 + 33 6 -0.000000300 -0.000001428 -0.000005187 + 34 1 -0.000000554 -0.000002535 -0.000004194 + 35 1 0.000000216 0.000004901 0.000000403 + 36 1 -0.000000215 0.000003687 -0.000002682 + 37 1 -0.000001059 -0.000003487 -0.000006697 + 38 16 -0.000000099 0.000002518 0.000000355 + 39 6 -0.000000887 -0.000000901 -0.000006669 + 40 1 -0.000000529 0.000000318 -0.000005472 + 41 1 -0.000001142 0.000000391 -0.000008594 + 42 1 -0.000001005 -0.000002763 -0.000006523 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000008594 RMS 0.000002995 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000002658 RMS 0.000000475 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00020 0.00397 0.00520 0.00605 0.01206 + Eigenvalues --- 0.01640 0.01672 0.01716 0.01735 0.01757 + Eigenvalues --- 0.01789 0.01814 0.01849 0.01863 0.02081 + Eigenvalues --- 0.02165 0.02219 0.02320 0.02343 0.02407 + Eigenvalues --- 0.02435 0.02538 0.02586 0.02592 0.02655 + Eigenvalues --- 0.02663 0.02704 0.02791 0.02806 0.02889 + Eigenvalues --- 0.02942 0.02956 0.03101 0.04199 0.05096 + Eigenvalues --- 0.05595 0.05753 0.10659 0.10742 0.11134 + Eigenvalues --- 0.11284 0.11340 0.11453 0.11526 0.11795 + Eigenvalues --- 0.11911 0.12018 0.12126 0.12165 0.12199 + Eigenvalues --- 0.12219 0.12418 0.12629 0.12692 0.14152 + Eigenvalues --- 0.14363 0.14560 0.15684 0.16779 0.16993 + Eigenvalues --- 0.17959 0.18494 0.18899 0.19002 0.19203 + Eigenvalues --- 0.19319 0.19457 0.19515 0.19568 0.20038 + Eigenvalues --- 0.20207 0.20329 0.20835 0.22550 0.24275 + Eigenvalues --- 0.25916 0.26588 0.26851 0.29127 0.29515 + Eigenvalues --- 0.31956 0.32430 0.33536 0.34136 0.34611 + Eigenvalues --- 0.35002 0.35704 0.35913 0.35948 0.35978 + Eigenvalues --- 0.36030 0.36063 0.36184 0.36193 0.36215 + Eigenvalues --- 0.36245 0.36424 0.36559 0.36928 0.37331 + Eigenvalues --- 0.40842 0.42053 0.42200 0.42254 0.42538 + Eigenvalues --- 0.44185 0.46791 0.47558 0.47610 0.47719 + Eigenvalues --- 0.47764 0.47828 0.51128 0.51418 0.51492 + Eigenvalues --- 0.55661 0.57152 0.61065 0.78829 2.25929 + Angle between quadratic step and forces= 86.00 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00010135 RMS(Int)= 0.00000001 + Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62788 0.00000 0.00000 -0.00000 -0.00000 2.62788 + R2 2.62678 0.00000 0.00000 0.00000 0.00000 2.62679 + R3 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 + R4 2.62487 0.00000 0.00000 0.00000 0.00000 2.62487 + R5 2.04975 -0.00000 0.00000 -0.00000 -0.00000 2.04975 + R6 2.63724 -0.00000 0.00000 -0.00000 -0.00000 2.63724 + R7 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 + R8 2.63224 -0.00000 0.00000 0.00000 0.00000 2.63224 + R9 2.89761 -0.00000 0.00000 0.00000 0.00000 2.89761 + R10 2.62489 -0.00000 0.00000 -0.00000 -0.00000 2.62489 + R11 4.06245 -0.00000 0.00000 -0.00000 -0.00000 4.06245 + R12 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 + R13 4.03046 0.00000 0.00000 0.00000 0.00000 4.03047 + R14 2.37378 -0.00000 0.00000 -0.00000 -0.00000 2.37378 + R15 2.34826 -0.00000 0.00000 -0.00000 -0.00000 2.34826 + R16 2.53355 -0.00000 0.00000 -0.00000 -0.00000 2.53355 + R17 2.83345 -0.00000 0.00000 -0.00000 -0.00000 2.83345 + R18 3.41256 0.00000 0.00000 -0.00000 -0.00000 3.41256 + R19 2.64431 -0.00000 0.00000 -0.00000 -0.00000 2.64431 + R20 2.64173 -0.00000 0.00000 -0.00000 -0.00000 2.64173 + R21 2.62533 -0.00000 0.00000 -0.00000 -0.00000 2.62533 + R22 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 + R23 2.62930 0.00000 0.00000 0.00000 0.00000 2.62931 + R24 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 + R25 2.63189 0.00000 0.00000 0.00000 0.00000 2.63189 + R26 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3.11983 + D74 3.10191 0.00000 0.00000 0.00001 0.00001 3.10192 + D75 -0.06412 0.00000 0.00000 0.00001 0.00001 -0.06411 + D76 -0.51823 0.00000 0.00000 0.00007 0.00007 -0.51816 + D77 2.66752 0.00000 0.00000 0.00005 0.00005 2.66757 + D78 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01435 + D79 3.12991 -0.00000 0.00000 -0.00000 -0.00000 3.12991 + D80 -3.10294 0.00000 0.00000 -0.00000 -0.00000 -3.10294 + D81 0.01261 0.00000 0.00000 -0.00000 -0.00000 0.01261 + D82 -0.01348 0.00000 0.00000 0.00001 0.00001 -0.01347 + D83 3.13802 0.00000 0.00000 0.00002 0.00002 3.13804 + D84 -3.12890 0.00000 0.00000 0.00001 0.00001 -3.12890 + D85 0.02259 0.00000 0.00000 0.00002 0.00002 0.02261 + D86 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 + D87 3.13699 -0.00000 0.00000 -0.00001 -0.00001 3.13698 + D88 3.12749 -0.00000 0.00000 -0.00002 -0.00002 3.12747 + D89 -0.01445 -0.00000 0.00000 -0.00003 -0.00003 -0.01448 + D90 -0.32140 -0.00000 0.00000 -0.00033 -0.00033 -0.32173 + D91 1.77024 -0.00000 0.00000 -0.00034 -0.00034 1.76990 + D92 -2.42998 -0.00000 0.00000 -0.00034 -0.00034 -2.43032 + D93 2.83038 0.00000 0.00000 -0.00031 -0.00031 2.83007 + D94 -1.36116 -0.00000 0.00000 -0.00033 -0.00033 -1.36149 + D95 0.72181 -0.00000 0.00000 -0.00032 -0.00032 0.72148 + Item Value Threshold Converged? + Maximum Force 0.000003 0.000450 YES + RMS Force 0.000000 0.000300 YES + Maximum Displacement 0.000594 0.001800 YES + RMS Displacement 0.000101 0.001200 YES + Predicted change in Energy=-1.957948D-10 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3906 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.39 -DE/DX = 0.0 ! + ! R3 R(1,7) 1.0845 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.389 -DE/DX = 0.0 ! + ! R5 R(2,8) 1.0847 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.3956 -DE/DX = 0.0 ! + ! R7 R(3,9) 1.0841 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.3929 -DE/DX = 0.0 ! + ! R9 R(4,12) 1.5333 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.389 -DE/DX = 0.0 ! + ! R11 R(5,11) 2.1498 -DE/DX = 0.0 ! + ! R12 R(6,10) 1.0829 -DE/DX = 0.0 ! + ! R13 R(11,15) 2.1328 -DE/DX = 0.0 ! + ! R14 R(12,13) 1.2562 -DE/DX = 0.0 ! + ! R15 R(12,14) 1.2426 -DE/DX = 0.0 ! + ! R16 R(15,16) 1.3407 -DE/DX = 0.0 ! + ! R17 R(16,17) 1.4994 -DE/DX = 0.0 ! + ! R18 R(16,38) 1.8059 -DE/DX = 0.0 ! + ! R19 R(17,18) 1.3993 -DE/DX = 0.0 ! + ! R20 R(17,19) 1.3979 -DE/DX = 0.0 ! + ! R21 R(18,20) 1.3893 -DE/DX = 0.0 ! + ! R22 R(18,21) 1.0848 -DE/DX = 0.0 ! + ! R23 R(19,22) 1.3914 -DE/DX = 0.0 ! + ! R24 R(19,23) 1.0845 -DE/DX = 0.0 ! + ! R25 R(20,24) 1.3927 -DE/DX = 0.0 ! + ! R26 R(20,25) 1.0849 -DE/DX = 0.0 ! + ! R27 R(22,24) 1.3906 -DE/DX = 0.0 ! + ! R28 R(22,26) 1.0849 -DE/DX = 0.0 ! + ! R29 R(24,27) 1.0847 -DE/DX = 0.0 ! + ! R30 R(28,29) 1.3936 -DE/DX = 0.0 ! + ! R31 R(28,33) 1.3888 -DE/DX = 0.0 ! + ! R32 R(28,34) 1.0845 -DE/DX = 0.0 ! + ! R33 R(29,30) 1.3938 -DE/DX = 0.0 ! + ! R34 R(29,38) 1.781 -DE/DX = 0.0 ! + ! R35 R(30,31) 1.3896 -DE/DX = 0.0 ! + ! R36 R(30,35) 1.0849 -DE/DX = 0.0 ! + ! R37 R(31,32) 1.3947 -DE/DX = 0.0 ! + ! R38 R(31,36) 1.0858 -DE/DX = 0.0 ! + ! R39 R(32,33) 1.3965 -DE/DX = 0.0 ! + ! R40 R(32,39) 1.5047 -DE/DX = 0.0 ! + ! R41 R(33,37) 1.086 -DE/DX = 0.0 ! + ! R42 R(39,40) 1.0923 -DE/DX = 0.0 ! + ! R43 R(39,41) 1.0953 -DE/DX = 0.0 ! + ! R44 R(39,42) 1.0931 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 119.814 -DE/DX = 0.0 ! + ! A2 A(2,1,7) 120.574 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 119.6117 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 119.9565 -DE/DX = 0.0 ! + ! A5 A(1,2,8) 120.0921 -DE/DX = 0.0 ! + ! A6 A(3,2,8) 119.9483 -DE/DX = 0.0 ! + ! A7 A(2,3,4) 121.4614 -DE/DX = 0.0 ! + ! A8 A(2,3,9) 120.766 -DE/DX = 0.0 ! + ! A9 A(4,3,9) 117.7709 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 117.2243 -DE/DX = 0.0 ! + ! A11 A(3,4,12) 119.5938 -DE/DX = 0.0 ! + ! A12 A(5,4,12) 123.1287 -DE/DX = 0.0 ! + ! A13 A(4,5,6) 122.3217 -DE/DX = 0.0 ! + ! A14 A(4,5,11) 120.986 -DE/DX = 0.0 ! + ! A15 A(6,5,11) 116.6914 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 119.1721 -DE/DX = 0.0 ! + ! A17 A(1,6,10) 120.1575 -DE/DX = 0.0 ! + ! A18 A(5,6,10) 120.668 -DE/DX = 0.0 ! + ! A19 A(5,11,15) 117.4935 -DE/DX = 0.0 ! + ! A20 A(4,12,13) 114.8934 -DE/DX = 0.0 ! + ! A21 A(4,12,14) 117.0949 -DE/DX = 0.0 ! + ! A22 A(13,12,14) 127.9917 -DE/DX = 0.0 ! + ! A23 A(11,15,16) 126.3221 -DE/DX = 0.0 ! + ! A24 A(15,16,17) 115.5903 -DE/DX = 0.0 ! + ! A25 A(15,16,38) 132.1372 -DE/DX = 0.0 ! + ! A26 A(17,16,38) 112.2695 -DE/DX = 0.0 ! + ! A27 A(16,17,18) 121.1675 -DE/DX = 0.0 ! + ! A28 A(16,17,19) 120.2905 -DE/DX = 0.0 ! + ! A29 A(18,17,19) 118.5267 -DE/DX = 0.0 ! + ! A30 A(17,18,20) 120.6989 -DE/DX = 0.0 ! + ! A31 A(17,18,21) 119.6149 -DE/DX = 0.0 ! + ! A32 A(20,18,21) 119.6836 -DE/DX = 0.0 ! + ! A33 A(17,19,22) 120.7647 -DE/DX = 0.0 ! + ! A34 A(17,19,23) 119.1905 -DE/DX = 0.0 ! + ! A35 A(22,19,23) 120.0434 -DE/DX = 0.0 ! + ! A36 A(18,20,24) 120.2929 -DE/DX = 0.0 ! + ! A37 A(18,20,25) 119.6294 -DE/DX = 0.0 ! + ! A38 A(24,20,25) 120.0777 -DE/DX = 0.0 ! + ! A39 A(19,22,24) 120.214 -DE/DX = 0.0 ! + ! A40 A(19,22,26) 119.6494 -DE/DX = 0.0 ! + ! A41 A(24,22,26) 120.1352 -DE/DX = 0.0 ! + ! A42 A(20,24,22) 119.4948 -DE/DX = 0.0 ! + ! A43 A(20,24,27) 120.2114 -DE/DX = 0.0 ! + ! A44 A(22,24,27) 120.2926 -DE/DX = 0.0 ! + ! A45 A(29,28,33) 119.9403 -DE/DX = 0.0 ! + ! A46 A(29,28,34) 120.2263 -DE/DX = 0.0 ! + ! A47 A(33,28,34) 119.8205 -DE/DX = 0.0 ! + ! A48 A(28,29,30) 119.2992 -DE/DX = 0.0 ! + ! A49 A(28,29,38) 123.2174 -DE/DX = 0.0 ! + ! A50 A(30,29,38) 117.4358 -DE/DX = 0.0 ! + ! A51 A(29,30,31) 120.1491 -DE/DX = 0.0 ! + ! A52 A(29,30,35) 120.211 -DE/DX = 0.0 ! + ! A53 A(31,30,35) 119.6252 -DE/DX = 0.0 ! + ! A54 A(30,31,32) 121.2603 -DE/DX = 0.0 ! + ! A55 A(30,31,36) 119.1166 -DE/DX = 0.0 ! + ! A56 A(32,31,36) 119.6065 -DE/DX = 0.0 ! + ! A57 A(31,32,33) 117.8676 -DE/DX = 0.0 ! + ! A58 A(31,32,39) 121.3211 -DE/DX = 0.0 ! + ! A59 A(33,32,39) 120.8089 -DE/DX = 0.0 ! + ! A60 A(28,33,32) 121.4683 -DE/DX = 0.0 ! + ! A61 A(28,33,37) 119.0507 -DE/DX = 0.0 ! + ! A62 A(32,33,37) 119.481 -DE/DX = 0.0 ! + ! A63 A(16,38,29) 105.365 -DE/DX = 0.0 ! + ! A64 A(32,39,40) 111.248 -DE/DX = 0.0 ! + ! A65 A(32,39,41) 110.7979 -DE/DX = 0.0 ! + ! A66 A(32,39,42) 111.1501 -DE/DX = 0.0 ! + ! A67 A(40,39,41) 107.7511 -DE/DX = 0.0 ! + ! A68 A(40,39,42) 108.33 -DE/DX = 0.0 ! + ! A69 A(41,39,42) 107.4074 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 1.1098 -DE/DX = 0.0 ! + ! D2 D(6,1,2,8) -179.536 -DE/DX = 0.0 ! + ! D3 D(7,1,2,3) -179.0937 -DE/DX = 0.0 ! + ! D4 D(7,1,2,8) 0.2605 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) -0.1315 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) 179.3034 -DE/DX = 0.0 ! + ! D7 D(7,1,6,5) -179.9299 -DE/DX = 0.0 ! + ! D8 D(7,1,6,10) -0.4951 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) -0.1949 -DE/DX = 0.0 ! + ! D10 D(1,2,3,9) 179.328 -DE/DX = 0.0 ! + ! D11 D(8,2,3,4) -179.5501 -DE/DX = 0.0 ! + ! D12 D(8,2,3,9) -0.0271 -DE/DX = 0.0 ! + ! D13 D(2,3,4,5) -1.6441 -DE/DX = 0.0 ! + ! D14 D(2,3,4,12) 175.7866 -DE/DX = 0.0 ! + ! D15 D(9,3,4,5) 178.8192 -DE/DX = 0.0 ! + ! D16 D(9,3,4,12) -3.7501 -DE/DX = 0.0 ! + ! D17 D(3,4,5,6) 2.6721 -DE/DX = 0.0 ! + ! D18 D(3,4,5,11) -176.98 -DE/DX = 0.0 ! + ! D19 D(12,4,5,6) -174.66 -DE/DX = 0.0 ! + ! D20 D(12,4,5,11) 5.6879 -DE/DX = 0.0 ! + ! D21 D(3,4,12,13) -157.8489 -DE/DX = 0.0 ! + ! D22 D(3,4,12,14) 20.6575 -DE/DX = 0.0 ! + ! D23 D(5,4,12,13) 19.4229 -DE/DX = 0.0 ! + ! D24 D(5,4,12,14) -162.0707 -DE/DX = 0.0 ! + ! D25 D(4,5,6,1) -1.821 -DE/DX = 0.0 ! + ! D26 D(4,5,6,10) 178.7471 -DE/DX = 0.0 ! + ! D27 D(11,5,6,1) 177.8451 -DE/DX = 0.0 ! + ! D28 D(11,5,6,10) -1.5868 -DE/DX = 0.0 ! + ! D29 D(4,5,11,15) 145.9654 -DE/DX = 0.0 ! + ! D30 D(6,5,11,15) -33.7055 -DE/DX = 0.0 ! + ! D31 D(5,11,15,16) -24.4854 -DE/DX = 0.0 ! + ! D32 D(11,15,16,17) -176.4514 -DE/DX = 0.0 ! + ! D33 D(11,15,16,38) 4.2376 -DE/DX = 0.0 ! + ! D34 D(15,16,17,18) 130.2204 -DE/DX = 0.0 ! + ! D35 D(15,16,17,19) -48.3308 -DE/DX = 0.0 ! + ! D36 D(38,16,17,18) -50.3317 -DE/DX = 0.0 ! + ! D37 D(38,16,17,19) 131.1172 -DE/DX = 0.0 ! + ! D38 D(15,16,38,29) -51.7968 -DE/DX = 0.0 ! + ! D39 D(17,16,38,29) 128.8747 -DE/DX = 0.0 ! + ! D40 D(16,17,18,20) -177.4782 -DE/DX = 0.0 ! + ! D41 D(16,17,18,21) 1.9434 -DE/DX = 0.0 ! + ! D42 D(19,17,18,20) 1.0979 -DE/DX = 0.0 ! + ! D43 D(19,17,18,21) -179.4806 -DE/DX = 0.0 ! + ! D44 D(16,17,19,22) 177.7641 -DE/DX = 0.0 ! + ! D45 D(16,17,19,23) -2.6707 -DE/DX = 0.0 ! + ! D46 D(18,17,19,22) -0.8249 -DE/DX = 0.0 ! + ! D47 D(18,17,19,23) 178.7404 -DE/DX = 0.0 ! + ! D48 D(17,18,20,24) -0.7164 -DE/DX = 0.0 ! + ! D49 D(17,18,20,25) 179.2494 -DE/DX = 0.0 ! + ! D50 D(21,18,20,24) 179.8625 -DE/DX = 0.0 ! + ! D51 D(21,18,20,25) -0.1717 -DE/DX = 0.0 ! + ! D52 D(17,19,22,24) 0.168 -DE/DX = 0.0 ! + ! D53 D(17,19,22,26) 179.7246 -DE/DX = 0.0 ! + ! D54 D(23,19,22,24) -179.3935 -DE/DX = 0.0 ! + ! D55 D(23,19,22,26) 0.1631 -DE/DX = 0.0 ! + ! D56 D(18,20,24,22) 0.0385 -DE/DX = 0.0 ! + ! D57 D(18,20,24,27) -179.5626 -DE/DX = 0.0 ! + ! D58 D(25,20,24,22) -179.9271 -DE/DX = 0.0 ! + ! D59 D(25,20,24,27) 0.4718 -DE/DX = 0.0 ! + ! D60 D(19,22,24,20) 0.2337 -DE/DX = 0.0 ! + ! D61 D(19,22,24,27) 179.8345 -DE/DX = 0.0 ! + ! D62 D(26,22,24,20) -179.3207 -DE/DX = 0.0 ! + ! D63 D(26,22,24,27) 0.28 -DE/DX = 0.0 ! + ! D64 D(33,28,29,30) -1.1486 -DE/DX = 0.0 ! + ! D65 D(33,28,29,38) -178.5739 -DE/DX = 0.0 ! + ! D66 D(34,28,29,30) -179.8418 -DE/DX = 0.0 ! + ! D67 D(34,28,29,38) 2.7329 -DE/DX = 0.0 ! + ! D68 D(29,28,33,32) 1.2077 -DE/DX = 0.0 ! + ! D69 D(29,28,33,37) -178.7727 -DE/DX = 0.0 ! + ! D70 D(34,28,33,32) 179.9063 -DE/DX = 0.0 ! + ! D71 D(34,28,33,37) -0.0742 -DE/DX = 0.0 ! + ! D72 D(28,29,30,31) 0.1531 -DE/DX = 0.0 ! + ! D73 D(28,29,30,35) 178.7529 -DE/DX = 0.0 ! + ! D74 D(38,29,30,31) 177.7263 -DE/DX = 0.0 ! + ! D75 D(38,29,30,35) -3.6739 -DE/DX = 0.0 ! + ! D76 D(28,29,38,16) -29.6923 -DE/DX = 0.0 ! + ! D77 D(30,29,38,16) 152.8375 -DE/DX = 0.0 ! + ! D78 D(29,30,31,32) 0.8226 -DE/DX = 0.0 ! + ! D79 D(29,30,31,36) 179.3306 -DE/DX = 0.0 ! + ! D80 D(35,30,31,32) -177.7855 -DE/DX = 0.0 ! + ! D81 D(35,30,31,36) 0.7225 -DE/DX = 0.0 ! + ! D82 D(30,31,32,33) -0.7722 -DE/DX = 0.0 ! + ! D83 D(30,31,32,39) 179.7952 -DE/DX = 0.0 ! + ! D84 D(36,31,32,33) -179.273 -DE/DX = 0.0 ! + ! D85 D(36,31,32,39) 1.2944 -DE/DX = 0.0 ! + ! D86 D(31,32,33,28) -0.2439 -DE/DX = 0.0 ! + ! D87 D(31,32,33,37) 179.7364 -DE/DX = 0.0 ! + ! D88 D(39,32,33,28) 179.1917 -DE/DX = 0.0 ! + ! D89 D(39,32,33,37) -0.828 -DE/DX = 0.0 ! + ! D90 D(31,32,39,40) -18.415 -DE/DX = 0.0 ! + ! D91 D(31,32,39,41) 101.4271 -DE/DX = 0.0 ! + ! D92 D(31,32,39,42) -139.2275 -DE/DX = 0.0 ! + ! D93 D(33,32,39,40) 162.169 -DE/DX = 0.0 ! + ! D94 D(33,32,39,41) -77.9889 -DE/DX = 0.0 ! + ! D95 D(33,32,39,42) 41.3565 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.482120D+01 0.122543D+02 0.408758D+02 + x 0.356048D+01 0.904985D+01 0.301870D+02 + y 0.372186D+00 0.946002D+00 0.315552D+01 + z 0.322930D+01 0.820807D+01 0.273792D+02 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.502749D+03 0.744998D+02 0.828922D+02 + aniso 0.232809D+03 0.344987D+02 0.383850D+02 + xx 0.645675D+03 0.956792D+02 0.106457D+03 + yx 0.147965D+01 0.219261D+00 0.243961D+00 + yy 0.411405D+03 0.609640D+02 0.678316D+02 + zx -0.463061D+02 -0.686186D+01 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6.21335354 + 6 8.81721677 -1.13762953 7.54483898 + 1 7.19371653 -3.49596221 4.66194473 + 6 8.61140362 1.10352180 8.90138469 + 1 6.43039048 4.49100684 9.45546014 + 1 10.35899446 -2.43399083 7.92660553 + 1 9.99378735 1.57161022 10.34067926 + 6 -0.28443373 3.36736324 0.48886622 + 6 -1.55793508 1.52019378 1.86795859 + 6 -4.15155106 1.21450956 1.52501474 + 6 -5.44475976 2.73582664 -0.18052121 + 6 -4.19181437 4.56702365 -1.60292880 + 6 -1.59338337 4.84814521 -1.23779330 + 1 1.73428185 3.62645032 0.72977664 + 1 -5.16405110 -0.24002415 2.55564869 + 1 -7.46113741 2.45660116 -0.43787644 + 1 -0.56687388 6.25365239 -2.32528882 + 16 -0.05884332 -0.42184222 4.17197194 + 6 -5.58810066 6.20985748 -3.45666563 + 1 -7.41623581 5.39022679 -3.95346304 + 1 -5.93449029 8.08798775 -2.65861269 + 1 -4.49834272 6.46737971 -5.19250376 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.482120D+01 0.122543D+02 0.408758D+02 + x 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4,0.00000419,-0.00000022,-0.00000490,-0.00000040,0.00000022,-0.0000036 + 9,0.00000268,0.00000106,0.00000349,0.00000670,0.00000010,-0.00000252,- + 0.00000035,0.00000089,0.00000090,0.00000667,0.00000053,-0.00000032,0.0 + 0000547,0.00000114,-0.00000039,0.00000859,0.00000101,0.00000276,0.0000 + 0652\\\@ + + + AN OPTIMIST IS A GUY + THAT HAS NEVER HAD + MUCH EXPERIENCE + (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) + Job cpu time: 1 days 23 hours 13 minutes 41.9 seconds. + Elapsed time: 0 days 1 hours 58 minutes 18.9 seconds. + File lengths (MBytes): RWF= 2728 Int= 0 D2E= 0 Chk= 64 Scr= 16 + Normal termination of Gaussian 16 at Sun Mar 17 05:16:03 2019. diff --git a/goodvibes/examples/pes/Int-I_Oax.log b/goodvibes/examples/pes/Int-I_Oax.log new file mode 100755 index 0000000..03346a5 --- /dev/null +++ b/goodvibes/examples/pes/Int-I_Oax.log @@ -0,0 +1,10734 @@ +Job Start Time: Fri Mar 8 12:21:45 MST 2019 +SLURM Job ID: 1963759 +SLURM Job Name: Int-I_Oax + Entering Gaussian System, Link 0=/projects/rpaton@colostate.edu/g16/g16 + Initial command: + /projects/rpaton@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/jvalegre@colostate.edu/1963759/Gau-250428.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/1963759/" + Entering Link 1 = /projects/rpaton@colostate.edu/g16/l1.exe PID= 250429. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 8-Mar-2019 + ****************************************** + %chk=Aro_anti_DATS_NH_TS_opt.chk + %mem=98GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ---------------------------------------------------------------------- + # opt=maxcycles=200 freq=noraman wb97xd/gen geom=connectivity scrf=(so + lvent=n,n-DiMethylAcetamide,smd) + ---------------------------------------------------------------------- + 1/6=200,18=20,19=15,26=3,38=1,57=2/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=147,74=-58/1,2,3; + 4//1; + 5/5=2,38=5,53=147/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=147,74=-58,82=7/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=147/2; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ------------------- + Title Card Required + ------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 1.43044 3.08234 0.00023 + C 2.81817 3.1959 0.00038 + C 3.61514 2.06027 0.00033 + C 3.03044 0.79696 0.00015 + C 1.65076 0.72519 0.00001 + C 0.82209 1.83142 0.00005 + H 0.81042 3.97126 0.00027 + H 3.27735 4.17751 0.00053 + H 4.69743 2.11665 0.00043 + H -0.25627 1.73237 -0.00008 + I 0.92334 -1.28098 -0.00022 + C 3.86923 -0.46829 0.00014 + O 3.15076 -1.5485 0.00005 + O 5.07771 -0.40482 0.00017 + C -1.05139 -0.63597 -0.00035 + C -2.23578 -0.3931 -0.00019 + C -3.62994 -0.07448 -0.00005 + C -4.31573 0.0824 1.20948 + C -4.31559 0.0841 -1.20943 + C -5.66721 0.39451 1.20516 + H -3.78172 -0.04277 2.14391 + C -5.66707 0.39623 -1.20483 + H -3.78147 -0.03971 -2.14397 + C -6.34398 0.5518 0.00023 + H -6.19407 0.51473 2.14455 + H -6.19382 0.51775 -2.14412 + H -7.40026 0.79527 0.00034 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3924 estimate D2E/DX2 ! + ! R2 R(1,6) 1.391 estimate D2E/DX2 ! + ! R3 R(1,7) 1.0838 estimate D2E/DX2 ! + ! R4 R(2,3) 1.3874 estimate D2E/DX2 ! + ! R5 R(2,8) 1.0837 estimate D2E/DX2 ! + ! R6 R(3,4) 1.3921 estimate D2E/DX2 ! + ! R7 R(3,9) 1.0838 estimate D2E/DX2 ! + ! R8 R(4,5) 1.3815 estimate D2E/DX2 ! + ! R9 R(4,12) 1.518 estimate D2E/DX2 ! + ! R10 R(5,6) 1.3822 estimate D2E/DX2 ! + ! R11 R(5,11) 2.134 estimate D2E/DX2 ! + ! R12 R(6,10) 1.0829 estimate D2E/DX2 ! + ! R13 R(11,15) 2.0774 estimate D2E/DX2 ! + ! R14 R(12,13) 1.2973 estimate D2E/DX2 ! + ! R15 R(12,14) 1.2101 estimate D2E/DX2 ! + ! R16 R(15,16) 1.209 estimate D2E/DX2 ! + ! R17 R(16,17) 1.4301 estimate D2E/DX2 ! + ! R18 R(17,18) 1.3992 estimate D2E/DX2 ! + ! R19 R(17,19) 1.3992 estimate D2E/DX2 ! + ! R20 R(18,20) 1.3871 estimate D2E/DX2 ! + ! R21 R(18,21) 1.0835 estimate D2E/DX2 ! + ! R22 R(19,22) 1.3871 estimate D2E/DX2 ! + ! R23 R(19,23) 1.0835 estimate D2E/DX2 ! + ! R24 R(20,24) 1.3909 estimate D2E/DX2 ! + ! R25 R(20,25) 1.0837 estimate D2E/DX2 ! + ! R26 R(22,24) 1.3909 estimate D2E/DX2 ! + ! R27 R(22,26) 1.0837 estimate D2E/DX2 ! + ! R28 R(24,27) 1.084 estimate D2E/DX2 ! + ! A1 A(2,1,6) 120.6124 estimate D2E/DX2 ! + ! A2 A(2,1,7) 120.2177 estimate D2E/DX2 ! + ! A3 A(6,1,7) 119.1699 estimate D2E/DX2 ! + ! A4 A(1,2,3) 120.3828 estimate D2E/DX2 ! + ! A5 A(1,2,8) 119.7472 estimate D2E/DX2 ! + ! A6 A(3,2,8) 119.87 estimate D2E/DX2 ! + ! A7 A(2,3,4) 120.1028 estimate D2E/DX2 ! + ! A8 A(2,3,9) 122.0783 estimate D2E/DX2 ! + ! A9 A(4,3,9) 117.8188 estimate D2E/DX2 ! + ! A10 A(3,4,5) 117.8144 estimate D2E/DX2 ! + ! A11 A(3,4,12) 121.6214 estimate D2E/DX2 ! + ! A12 A(5,4,12) 120.5642 estimate D2E/DX2 ! + ! A13 A(4,5,6) 123.8588 estimate D2E/DX2 ! + ! A14 A(4,5,11) 112.9082 estimate D2E/DX2 ! + ! A15 A(6,5,11) 123.233 estimate D2E/DX2 ! + ! A16 A(1,6,5) 117.2286 estimate D2E/DX2 ! + ! A17 A(1,6,10) 121.1825 estimate D2E/DX2 ! + ! A18 A(5,6,10) 121.5889 estimate D2E/DX2 ! + ! A19 A(5,11,15) 91.8416 estimate D2E/DX2 ! + ! A20 A(4,12,13) 112.829 estimate D2E/DX2 ! + ! A21 A(4,12,14) 120.5357 estimate D2E/DX2 ! + ! A22 A(13,12,14) 126.6353 estimate D2E/DX2 ! + ! A23 A(16,17,18) 120.1896 estimate D2E/DX2 ! + ! A24 A(16,17,19) 120.1895 estimate D2E/DX2 ! + ! A25 A(18,17,19) 119.6208 estimate D2E/DX2 ! + ! A26 A(17,18,20) 120.0053 estimate D2E/DX2 ! + ! A27 A(17,18,21) 119.4048 estimate D2E/DX2 ! + ! A28 A(20,18,21) 120.5898 estimate D2E/DX2 ! + ! A29 A(17,19,22) 120.0057 estimate D2E/DX2 ! + ! A30 A(17,19,23) 119.405 estimate D2E/DX2 ! + ! A31 A(22,19,23) 120.5893 estimate D2E/DX2 ! + ! A32 A(18,20,24) 120.1477 estimate D2E/DX2 ! + ! A33 A(18,20,25) 119.7318 estimate D2E/DX2 ! + ! A34 A(24,20,25) 120.1204 estimate D2E/DX2 ! + ! A35 A(19,22,24) 120.1474 estimate D2E/DX2 ! + ! A36 A(19,22,26) 119.732 estimate D2E/DX2 ! + ! A37 A(24,22,26) 120.1206 estimate D2E/DX2 ! + ! A38 A(20,24,22) 120.073 estimate D2E/DX2 ! + ! A39 A(20,24,27) 119.9634 estimate D2E/DX2 ! + ! A40 A(22,24,27) 119.9635 estimate D2E/DX2 ! + ! A41 L(11,15,16,1,-1) 186.5001 estimate D2E/DX2 ! + ! A42 L(15,16,17,7,-1) 178.7155 estimate D2E/DX2 ! + ! A43 L(11,15,16,1,-2) 180.0132 estimate D2E/DX2 ! + ! A44 L(15,16,17,7,-2) 179.9977 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) 0.0004 estimate D2E/DX2 ! + ! D2 D(6,1,2,8) -179.9997 estimate D2E/DX2 ! + ! D3 D(7,1,2,3) 179.9999 estimate D2E/DX2 ! + ! D4 D(7,1,2,8) -0.0002 estimate D2E/DX2 ! + ! D5 D(2,1,6,5) -0.0001 estimate D2E/DX2 ! + ! D6 D(2,1,6,10) -179.9993 estimate D2E/DX2 ! + ! D7 D(7,1,6,5) -179.9996 estimate D2E/DX2 ! + ! D8 D(7,1,6,10) 0.0012 estimate D2E/DX2 ! + ! D9 D(1,2,3,4) -0.0009 estimate D2E/DX2 ! + ! D10 D(1,2,3,9) 179.9994 estimate D2E/DX2 ! + ! D11 D(8,2,3,4) 179.9992 estimate D2E/DX2 ! + ! D12 D(8,2,3,9) -0.0005 estimate D2E/DX2 ! + ! D13 D(2,3,4,5) 0.001 estimate D2E/DX2 ! + ! D14 D(2,3,4,12) -179.9981 estimate D2E/DX2 ! + ! D15 D(9,3,4,5) -179.9993 estimate D2E/DX2 ! + ! D16 D(9,3,4,12) 0.0016 estimate D2E/DX2 ! + ! D17 D(3,4,5,6) -0.0008 estimate D2E/DX2 ! + ! D18 D(3,4,5,11) -179.999 estimate D2E/DX2 ! + ! D19 D(12,4,5,6) 179.9984 estimate D2E/DX2 ! + ! D20 D(12,4,5,11) 0.0001 estimate D2E/DX2 ! + ! D21 D(3,4,12,13) 179.9956 estimate D2E/DX2 ! + ! D22 D(3,4,12,14) -0.0058 estimate D2E/DX2 ! + ! D23 D(5,4,12,13) -0.0035 estimate D2E/DX2 ! + ! D24 D(5,4,12,14) 179.9951 estimate D2E/DX2 ! + ! D25 D(4,5,6,1) 0.0003 estimate D2E/DX2 ! + ! D26 D(4,5,6,10) 179.9995 estimate D2E/DX2 ! + ! D27 D(11,5,6,1) 179.9984 estimate D2E/DX2 ! + ! D28 D(11,5,6,10) -0.0024 estimate D2E/DX2 ! + ! D29 D(4,5,11,15) 179.9998 estimate D2E/DX2 ! + ! D30 D(6,5,11,15) 0.0015 estimate D2E/DX2 ! + ! D31 D(5,11,17,18) -91.1307 estimate D2E/DX2 ! + ! D32 D(5,11,17,19) 91.0638 estimate D2E/DX2 ! + ! D33 D(16,17,18,20) 179.8492 estimate D2E/DX2 ! + ! D34 D(16,17,18,21) -0.1923 estimate D2E/DX2 ! + ! D35 D(19,17,18,20) -0.057 estimate D2E/DX2 ! + ! D36 D(19,17,18,21) 179.9016 estimate D2E/DX2 ! + ! D37 D(16,17,19,22) -179.8479 estimate D2E/DX2 ! + ! D38 D(16,17,19,23) 0.1897 estimate D2E/DX2 ! + ! D39 D(18,17,19,22) 0.0582 estimate D2E/DX2 ! + ! D40 D(18,17,19,23) -179.9041 estimate D2E/DX2 ! + ! D41 D(17,18,20,24) 0.0222 estimate D2E/DX2 ! + ! D42 D(17,18,20,25) 179.9829 estimate D2E/DX2 ! + ! D43 D(21,18,20,24) -179.9359 estimate D2E/DX2 ! + ! D44 D(21,18,20,25) 0.0248 estimate D2E/DX2 ! + ! D45 D(17,19,22,24) -0.0247 estimate D2E/DX2 ! + ! D46 D(17,19,22,26) -179.9812 estimate D2E/DX2 ! + ! D47 D(23,19,22,24) 179.9372 estimate D2E/DX2 ! + ! D48 D(23,19,22,26) -0.0193 estimate D2E/DX2 ! + ! D49 D(18,20,24,22) 0.0117 estimate D2E/DX2 ! + ! D50 D(18,20,24,27) 179.9729 estimate D2E/DX2 ! + ! D51 D(25,20,24,22) -179.9488 estimate D2E/DX2 ! + ! D52 D(25,20,24,27) 0.0123 estimate D2E/DX2 ! + ! D53 D(19,22,24,20) -0.0104 estimate D2E/DX2 ! + ! D54 D(19,22,24,27) -179.9716 estimate D2E/DX2 ! + ! D55 D(26,22,24,20) 179.9459 estimate D2E/DX2 ! + ! D56 D(26,22,24,27) -0.0153 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 162 maximum allowed number of steps= 162. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.430436 3.082342 0.000233 + 2 6 0 2.818173 3.195895 0.000376 + 3 6 0 3.615143 2.060266 0.000327 + 4 6 0 3.030439 0.796963 0.000152 + 5 6 0 1.650763 0.725189 0.000010 + 6 6 0 0.822088 1.831420 0.000047 + 7 1 0 0.810423 3.971256 0.000274 + 8 1 0 3.277353 4.177506 0.000525 + 9 1 0 4.697427 2.116652 0.000426 + 10 1 0 -0.256265 1.732373 -0.000076 + 11 53 0 0.923342 -1.280982 -0.000215 + 12 6 0 3.869233 -0.468294 0.000136 + 13 8 0 3.150762 -1.548498 0.000053 + 14 8 0 5.077710 -0.404824 0.000172 + 15 6 0 -1.051388 -0.635973 -0.000353 + 16 6 0 -2.235780 -0.393099 -0.000191 + 17 6 0 -3.629943 -0.074482 -0.000047 + 18 6 0 -4.315729 0.082401 1.209476 + 19 6 0 -4.315589 0.084101 -1.209427 + 20 6 0 -5.667213 0.394507 1.205157 + 21 1 0 -3.781721 -0.042768 2.143907 + 22 6 0 -5.667068 0.396227 -1.204834 + 23 1 0 -3.781467 -0.039713 -2.143971 + 24 6 0 -6.343980 0.551798 0.000232 + 25 1 0 -6.194072 0.514732 2.144553 + 26 1 0 -6.193822 0.517745 -2.144122 + 27 1 0 -7.400262 0.795272 0.000343 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.392375 0.000000 + 3 C 2.411967 1.387377 0.000000 + 4 C 2.789797 2.408305 1.392054 0.000000 + 5 C 2.367428 2.732624 2.375125 1.381542 0.000000 + 6 C 1.391004 2.417881 2.802414 2.438630 1.382190 + 7 H 1.083782 2.152265 3.393868 3.873578 3.353077 + 8 H 2.147204 1.083700 2.144017 3.389548 3.816319 + 9 H 3.406727 2.167109 1.083752 2.126130 3.349378 + 10 H 2.160411 3.405006 3.885269 3.417223 2.156658 + 11 I 4.392692 4.861359 4.290656 2.959343 2.133978 + 12 C 4.307522 3.811956 2.541294 1.518042 2.519129 + 13 O 4.940061 4.756036 3.638520 2.348545 2.723903 + 14 O 5.046081 4.250963 2.866317 2.373944 3.608448 + 15 C 4.470494 5.445798 5.389454 4.326039 3.025621 + 16 C 5.051716 6.198655 6.344470 5.399010 4.044229 + 17 C 5.964308 7.230046 7.553040 6.717150 5.340911 + 18 C 6.593961 7.877076 8.262731 7.479254 6.121684 + 19 C 6.593143 7.876385 8.262278 7.478996 6.121363 + 20 C 7.684590 9.016709 9.507287 8.789946 7.423914 + 21 H 6.444240 7.657824 7.983188 7.190713 5.890495 + 22 C 7.683877 9.016096 9.506886 8.789722 7.423646 + 23 H 6.442730 7.656542 7.982341 7.190226 5.889894 + 24 C 8.175891 9.536052 10.072716 9.377624 7.996623 + 25 H 8.326095 9.643998 10.159089 9.474688 8.135404 + 26 H 8.324946 9.642998 10.158436 9.474327 8.134977 + 27 H 9.122057 10.496638 11.087802 10.430701 9.051296 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.139868 0.000000 + 8 H 3.395946 2.475537 0.000000 + 9 H 3.885822 4.306780 2.502744 0.000000 + 10 H 1.082892 2.480004 4.297107 4.968575 0.000000 + 11 I 3.114049 5.253452 5.944448 5.078153 3.236013 + 12 C 3.817562 5.391282 4.683351 2.714379 4.675753 + 13 O 4.104457 5.995404 5.727403 3.978127 4.729899 + 14 O 4.807401 6.112268 4.923315 2.549991 5.746207 + 15 C 3.098054 4.969195 6.473606 6.373839 2.498256 + 16 C 3.781407 5.322307 7.161359 7.373480 2.904498 + 17 C 4.842834 6.007066 8.111112 8.610816 3.827065 + 18 C 5.560481 6.546969 8.711277 9.318635 4.545841 + 19 C 5.559827 6.545941 8.710495 9.318233 4.545046 + 20 C 6.754853 7.496976 9.786086 10.575581 5.702704 + 21 H 5.413296 6.464931 8.499137 9.008527 4.491840 + 22 C 6.754307 7.496066 9.785378 10.575220 5.702063 + 23 H 5.412086 6.463058 8.497690 9.007774 4.490392 + 24 C 7.279421 7.929576 10.281819 11.151746 6.201131 + 25 H 7.453796 8.099904 10.378856 11.215533 6.429591 + 26 H 7.452932 8.098433 10.377693 11.214941 6.428595 + 27 H 8.287378 8.803535 11.200490 12.169639 7.205196 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.055935 0.000000 + 13 O 2.243427 1.297321 0.000000 + 14 O 4.245754 1.210143 2.240785 0.000000 + 15 C 2.077401 4.923477 4.300089 6.133455 0.000000 + 16 C 3.281522 6.105476 5.509064 7.313499 1.209038 + 17 C 4.710419 7.509509 6.939069 8.713917 2.638981 + 18 C 5.547074 8.292127 7.737637 9.483486 3.554669 + 19 C 5.547255 8.292134 7.737869 9.483472 3.554627 + 20 C 6.906200 9.650922 9.109568 10.841784 4.880675 + 21 H 5.316771 7.957005 7.410982 9.122291 3.521997 + 22 C 6.906348 9.650927 9.109766 10.841770 4.880647 + 23 H 5.317111 7.957015 7.411415 9.122262 3.521925 + 24 C 7.494868 10.264030 9.724267 11.461681 5.424235 + 25 H 7.647366 10.336100 9.807228 11.510735 5.689635 + 26 H 7.647600 10.336111 9.807553 11.510715 5.689590 + 27 H 8.578649 11.340111 10.808208 12.535550 6.508200 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.430107 0.000000 + 18 C 2.452668 1.399236 0.000000 + 19 C 2.452667 1.399235 2.418904 0.000000 + 20 C 3.721279 2.413076 1.387061 2.784503 0.000000 + 21 H 2.666425 2.149554 1.083510 3.397935 2.151172 + 22 C 3.721282 2.413080 2.784510 1.387061 2.409992 + 23 H 2.666425 2.149553 3.397934 1.083508 3.867977 + 24 C 4.215464 2.785359 2.407573 2.407568 1.390898 + 25 H 4.592620 3.394295 2.142301 3.868246 1.083743 + 26 H 4.592622 3.394299 3.868252 2.142303 3.392665 + 27 H 5.299443 3.869338 3.388884 3.388881 2.148406 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.867986 0.000000 + 23 H 4.287879 2.151166 0.000000 + 24 C 3.393232 1.390898 3.393223 0.000000 + 25 H 2.475933 3.392664 4.951718 2.149874 0.000000 + 26 H 4.951727 1.083743 2.475927 2.149875 4.288676 + 27 H 4.288475 2.148406 4.288468 1.083979 2.476133 + 26 27 + 26 H 0.000000 + 27 H 2.476136 0.000000 + Stoichiometry C15H9IO2 + Framework group C1[X(C15H9IO2)] + Deg. of freedom 75 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.430436 3.082342 0.000233 + 2 6 0 2.818173 3.195895 0.000376 + 3 6 0 3.615143 2.060266 0.000327 + 4 6 0 3.030439 0.796963 0.000152 + 5 6 0 1.650763 0.725189 0.000010 + 6 6 0 0.822088 1.831420 0.000047 + 7 1 0 0.810423 3.971256 0.000274 + 8 1 0 3.277353 4.177506 0.000525 + 9 1 0 4.697427 2.116652 0.000426 + 10 1 0 -0.256265 1.732373 -0.000076 + 11 53 0 0.923342 -1.280982 -0.000215 + 12 6 0 3.869233 -0.468294 0.000136 + 13 8 0 3.150762 -1.548498 0.000053 + 14 8 0 5.077710 -0.404824 0.000172 + 15 6 0 -1.051388 -0.635973 -0.000353 + 16 6 0 -2.235780 -0.393099 -0.000191 + 17 6 0 -3.629943 -0.074482 -0.000047 + 18 6 0 -4.315729 0.082401 1.209476 + 19 6 0 -4.315589 0.084101 -1.209427 + 20 6 0 -5.667213 0.394507 1.205157 + 21 1 0 -3.781721 -0.042768 2.143907 + 22 6 0 -5.667068 0.396227 -1.204834 + 23 1 0 -3.781467 -0.039713 -2.143971 + 24 6 0 -6.343980 0.551798 0.000232 + 25 1 0 -6.194072 0.514732 2.144553 + 26 1 0 -6.193822 0.517745 -2.144122 + 27 1 0 -7.400262 0.795272 0.000343 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6890501 0.1444448 0.1246238 + General basis read from cards: (5D, 7F) + There are 512 symmetry adapted cartesian basis functions of A symmetry. + There are 490 symmetry adapted basis functions of A symmetry. + 490 basis functions, 777 primitive gaussians, 512 cartesian basis functions + 84 alpha electrons 84 beta electrons + nuclear repulsion energy 1778.7888493560 Hartrees. + NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1778.7737555988 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 27. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1778.7705172383 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 490 RedAO= T EigKep= 1.55D-06 NBF= 490 + NBsUse= 487 1.00D-06 EigRej= 6.04D-07 NBFU= 487 + Defaulting to unpruned grid for atomic number 53. + ExpMin= 4.38D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 20155392. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 460. + Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1314 1259. + Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 460. + Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1303 240. + Error on total polarization charges = 0.05170 + SCF Done: E(RwB97XD) = -7646.96410637 A.U. after 17 cycles + NFock= 17 Conv=0.79D-08 -V/T= 2.0004 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.03 + (included in total energy above) + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- **********-176.61287-165.98213-165.98083-165.97926 + Alpha occ. eigenvalues -- -36.03500 -31.51731 -31.51273 -31.50820 -23.16040 + Alpha occ. eigenvalues -- -23.15987 -23.15661 -23.15341 -23.15297 -19.23898 + Alpha occ. eigenvalues -- -19.21373 -10.40252 -10.35278 -10.32370 -10.31453 + Alpha occ. eigenvalues -- -10.31075 -10.30896 -10.30548 -10.30462 -10.30405 + Alpha occ. eigenvalues -- -10.30092 -10.30091 -10.30052 -10.29669 -10.29482 + Alpha occ. eigenvalues -- -10.29473 -6.54183 -4.94825 -4.93933 -4.92796 + Alpha occ. eigenvalues -- -2.20309 -2.20186 -2.19174 -2.18421 -2.18270 + Alpha occ. eigenvalues -- -1.17269 -1.08767 -0.98916 -0.97939 -0.90332 + Alpha occ. eigenvalues -- -0.88575 -0.87566 -0.85924 -0.84765 -0.80661 + Alpha occ. eigenvalues -- -0.73589 -0.72644 -0.71129 -0.70676 -0.66072 + Alpha occ. eigenvalues -- -0.64270 -0.62139 -0.57827 -0.57520 -0.56907 + Alpha occ. eigenvalues -- -0.55615 -0.54388 -0.53647 -0.53026 -0.52591 + Alpha occ. eigenvalues -- -0.51982 -0.51542 -0.48582 -0.47853 -0.47526 + Alpha occ. eigenvalues -- -0.45876 -0.44544 -0.44043 -0.43587 -0.42941 + Alpha occ. eigenvalues -- -0.40778 -0.38240 -0.37390 -0.36327 -0.34918 + Alpha occ. eigenvalues -- -0.34854 -0.34419 -0.32875 -0.32285 + Alpha virt. eigenvalues -- 0.00127 0.01705 0.03522 0.04017 0.04637 + Alpha virt. eigenvalues -- 0.06097 0.06747 0.07512 0.08358 0.08440 + Alpha virt. eigenvalues -- 0.08687 0.09305 0.09611 0.10181 0.10281 + Alpha virt. eigenvalues -- 0.10917 0.10981 0.11058 0.11927 0.12513 + Alpha virt. eigenvalues -- 0.13215 0.13391 0.13464 0.13677 0.13904 + Alpha virt. eigenvalues -- 0.14523 0.14842 0.15230 0.15371 0.16857 + Alpha virt. eigenvalues -- 0.17049 0.17942 0.18171 0.18283 0.18714 + Alpha virt. eigenvalues -- 0.19877 0.20231 0.20337 0.20733 0.20764 + Alpha virt. eigenvalues -- 0.20924 0.21468 0.22250 0.22611 0.22612 + Alpha virt. eigenvalues -- 0.23129 0.23651 0.24130 0.24483 0.24564 + Alpha virt. eigenvalues -- 0.25199 0.25594 0.26178 0.26886 0.26926 + Alpha virt. eigenvalues -- 0.27102 0.27620 0.28163 0.28531 0.28735 + Alpha virt. eigenvalues -- 0.28942 0.28998 0.29308 0.29815 0.30323 + Alpha virt. eigenvalues -- 0.30799 0.31503 0.31613 0.32091 0.32163 + Alpha virt. eigenvalues -- 0.32477 0.33313 0.33437 0.33668 0.34201 + Alpha virt. eigenvalues -- 0.34409 0.35454 0.35731 0.36101 0.36368 + Alpha virt. eigenvalues -- 0.36836 0.36954 0.38015 0.38136 0.38807 + Alpha virt. eigenvalues -- 0.40171 0.40463 0.40989 0.42121 0.42495 + Alpha virt. eigenvalues -- 0.43073 0.43912 0.44278 0.45012 0.45767 + Alpha virt. eigenvalues -- 0.47572 0.48891 0.49166 0.50290 0.52293 + Alpha virt. eigenvalues -- 0.53822 0.55000 0.55313 0.55770 0.57292 + Alpha virt. eigenvalues -- 0.59164 0.59562 0.60435 0.60442 0.61377 + Alpha virt. eigenvalues -- 0.61753 0.61768 0.62178 0.62859 0.62967 + Alpha virt. eigenvalues -- 0.63296 0.64081 0.65839 0.66745 0.67040 + Alpha virt. eigenvalues -- 0.68866 0.69227 0.69911 0.70240 0.70566 + Alpha virt. eigenvalues -- 0.71279 0.71559 0.71713 0.72978 0.73544 + Alpha virt. eigenvalues -- 0.73731 0.74862 0.75682 0.76324 0.76986 + Alpha virt. eigenvalues -- 0.77659 0.77806 0.78938 0.79175 0.79875 + Alpha virt. eigenvalues -- 0.80614 0.80875 0.82032 0.82426 0.83406 + Alpha virt. eigenvalues -- 0.83891 0.86180 0.86818 0.87868 0.88467 + Alpha virt. eigenvalues -- 0.89093 0.90343 0.90750 0.91944 0.92155 + Alpha virt. eigenvalues -- 0.93110 0.93983 0.94094 0.95549 0.95986 + Alpha virt. eigenvalues -- 0.96668 0.98295 0.98550 0.99600 1.00801 + Alpha virt. eigenvalues -- 1.02572 1.02894 1.03285 1.05713 1.06128 + Alpha virt. eigenvalues -- 1.07020 1.07152 1.07501 1.09454 1.11064 + Alpha virt. eigenvalues -- 1.11841 1.12572 1.14293 1.14680 1.15159 + Alpha virt. eigenvalues -- 1.15483 1.16655 1.17496 1.18294 1.18789 + Alpha virt. eigenvalues -- 1.19411 1.20694 1.20781 1.22552 1.25389 + Alpha virt. eigenvalues -- 1.25701 1.27054 1.29971 1.30704 1.34005 + Alpha virt. eigenvalues -- 1.34687 1.38615 1.39651 1.41019 1.43773 + Alpha virt. eigenvalues -- 1.45473 1.49666 1.50840 1.53018 1.54359 + Alpha virt. eigenvalues -- 1.57126 1.57854 1.58143 1.58957 1.59249 + Alpha virt. eigenvalues -- 1.60647 1.60776 1.61627 1.61865 1.62598 + Alpha virt. eigenvalues -- 1.64908 1.65436 1.66523 1.66799 1.67444 + Alpha virt. eigenvalues -- 1.68310 1.68742 1.72968 1.74116 1.74897 + Alpha virt. eigenvalues -- 1.75354 1.76172 1.77325 1.79274 1.81442 + Alpha virt. eigenvalues -- 1.82251 1.82357 1.83711 1.83720 1.84761 + Alpha virt. eigenvalues -- 1.86027 1.90043 1.90836 1.91605 1.92445 + Alpha virt. eigenvalues -- 1.97391 1.98631 1.99418 2.00425 2.00948 + Alpha virt. eigenvalues -- 2.00953 2.02102 2.02208 2.02854 2.04093 + Alpha virt. eigenvalues -- 2.04140 2.05658 2.05941 2.06083 2.06933 + Alpha virt. eigenvalues -- 2.08224 2.09661 2.10924 2.14187 2.14359 + Alpha virt. eigenvalues -- 2.15687 2.16703 2.17442 2.26487 2.29043 + Alpha virt. eigenvalues -- 2.29641 2.33080 2.35292 2.42127 2.43331 + Alpha virt. eigenvalues -- 2.46022 2.47866 2.49470 2.49597 2.49723 + Alpha virt. eigenvalues -- 2.52009 2.53088 2.54440 2.60328 2.66387 + Alpha virt. eigenvalues -- 2.67456 2.71834 2.72843 2.74759 2.74888 + Alpha virt. eigenvalues -- 2.75545 2.77329 2.78362 2.79890 2.80370 + Alpha virt. eigenvalues -- 2.81499 2.82548 2.84279 2.84449 2.85104 + Alpha virt. eigenvalues -- 2.85549 2.86215 2.87280 2.89074 2.89663 + Alpha virt. eigenvalues -- 2.89690 2.90308 2.91002 2.91593 2.92519 + Alpha virt. eigenvalues -- 2.94232 2.96100 2.96542 2.98867 2.99881 + Alpha virt. eigenvalues -- 3.00368 3.02364 3.02602 3.06231 3.07801 + Alpha virt. eigenvalues -- 3.08146 3.13680 3.13872 3.16762 3.18722 + Alpha virt. eigenvalues -- 3.19202 3.19685 3.21355 3.28945 3.30434 + Alpha virt. eigenvalues -- 3.31355 3.34512 3.35303 3.43251 3.44434 + Alpha virt. eigenvalues -- 3.47879 3.48718 3.49066 3.51736 3.59513 + Alpha virt. eigenvalues -- 3.61276 3.62168 3.63219 3.66711 3.70334 + Alpha virt. eigenvalues -- 3.71203 3.73823 3.78869 3.83508 3.92761 + Alpha virt. eigenvalues -- 4.08175 4.08301 4.11615 4.12514 4.14724 + Alpha virt. eigenvalues -- 4.16719 4.18170 4.20622 4.24730 4.26101 + Alpha virt. eigenvalues -- 4.32530 4.32803 4.36286 4.43104 4.64571 + Alpha virt. eigenvalues -- 4.72714 4.93818 4.94030 5.12948 5.17432 + Alpha virt. eigenvalues -- 5.29563 5.34621 5.73007 5.99885 6.14994 + Alpha virt. eigenvalues -- 6.29182 6.44300 23.54322 23.64281 23.83047 + Alpha virt. eigenvalues -- 23.99048 24.05310 24.08215 24.08440 24.10765 + Alpha virt. eigenvalues -- 24.19907 24.20891 24.22517 24.23738 24.32406 + Alpha virt. eigenvalues -- 24.33111 25.06874 28.13044 28.49695 28.56485 + Alpha virt. eigenvalues -- 28.62551 28.64818 28.65870 28.76723 28.80117 + Alpha virt. eigenvalues -- 28.89871 50.06345 50.21663 128.02369 128.10608 + Alpha virt. eigenvalues -- 128.19571 151.880731902.29143 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 9.180228 -0.841004 1.049032 0.430044 -1.997603 -1.935135 + 2 C -0.841004 8.740432 -4.107359 -0.240837 1.245916 1.076673 + 3 C 1.049032 -4.107359 18.074626 -0.668282 -5.403485 -2.182234 + 4 C 0.430044 -0.240837 -0.668282 10.422026 -0.134757 -2.792042 + 5 C -1.997603 1.245916 -5.403485 -0.134757 13.559513 -1.790393 + 6 C -1.935135 1.076673 -2.182234 -2.792042 -1.790393 13.615470 + 7 H 0.389627 0.011251 -0.029509 -0.000469 -0.018541 0.008647 + 8 H -0.016560 0.434947 -0.058413 0.018608 -0.007751 -0.014102 + 9 H -0.003605 -0.042728 0.484104 -0.095605 -0.003288 0.002444 + 10 H -0.064128 -0.007163 -0.006699 0.009670 -0.058858 0.477041 + 11 I 0.003908 -0.021750 -0.004001 -0.299081 0.318717 0.137468 + 12 C 0.299548 -0.142639 -0.315061 -0.641263 -0.291030 -0.642189 + 13 O -0.047246 0.059011 -0.194363 -0.368500 0.206812 0.283969 + 14 O 0.008301 0.079288 -0.104582 -0.195627 0.020190 -0.004379 + 15 C 0.032702 -0.090426 0.239977 0.625227 0.197822 -0.975218 + 16 C -0.238992 0.193447 -0.332960 -0.845252 -0.434390 1.611190 + 17 C 0.044842 -0.086011 0.126579 0.345444 0.336558 -0.747428 + 18 C -0.000661 -0.002653 -0.000327 0.002317 -0.015450 0.017441 + 19 C -0.000907 -0.002657 -0.000337 0.002292 -0.014930 0.017087 + 20 C 0.001126 -0.001477 0.001579 0.006308 0.022538 -0.027140 + 21 H -0.000070 0.000026 -0.000050 -0.000251 -0.001000 0.001217 + 22 C 0.001124 -0.001482 0.001582 0.006319 0.022592 -0.027187 + 23 H -0.000069 0.000026 -0.000050 -0.000251 -0.001003 0.001220 + 24 C 0.001314 -0.000176 -0.000079 0.000127 -0.004968 0.005774 + 25 H 0.000010 0.000001 -0.000001 -0.000005 -0.000063 0.000058 + 26 H 0.000010 0.000001 -0.000001 -0.000005 -0.000063 0.000058 + 27 H 0.000003 0.000000 -0.000000 -0.000001 -0.000007 0.000002 + 7 8 9 10 11 12 + 1 C 0.389627 -0.016560 -0.003605 -0.064128 0.003908 0.299548 + 2 C 0.011251 0.434947 -0.042728 -0.007163 -0.021750 -0.142639 + 3 C -0.029509 -0.058413 0.484104 -0.006699 -0.004001 -0.315061 + 4 C -0.000469 0.018608 -0.095605 0.009670 -0.299081 -0.641263 + 5 C -0.018541 -0.007751 -0.003288 -0.058858 0.318717 -0.291030 + 6 C 0.008647 -0.014102 0.002444 0.477041 0.137468 -0.642189 + 7 H 0.442454 -0.004909 -0.000057 -0.005128 -0.000050 0.000194 + 8 H -0.004909 0.444696 -0.004223 -0.000074 0.000044 0.005530 + 9 H -0.000057 -0.004223 0.439702 0.000021 -0.000154 0.015493 + 10 H -0.005128 -0.000074 0.000021 0.434211 -0.009247 0.005922 + 11 I -0.000050 0.000044 -0.000154 -0.009247 51.714415 0.033311 + 12 C 0.000194 0.005530 0.015493 0.005922 0.033311 7.165438 + 13 O 0.000028 0.000024 -0.000233 0.000112 -0.014165 0.103583 + 14 O -0.000015 0.000077 0.008711 0.000040 -0.000553 0.539059 + 15 C -0.000208 0.000005 0.000055 -0.016208 0.221844 -0.066918 + 16 C 0.003482 -0.000047 0.000038 0.017310 -0.042990 0.020045 + 17 C -0.001498 0.000014 -0.000011 -0.005683 -0.039167 -0.007553 + 18 C 0.000038 0.000000 0.000000 -0.002548 0.004316 0.001291 + 19 C 0.000038 0.000000 0.000000 -0.002538 0.004288 0.001292 + 20 C -0.000036 0.000000 -0.000000 0.000224 0.002104 -0.000140 + 21 H -0.000000 0.000000 0.000000 -0.000011 -0.000028 0.000014 + 22 C -0.000036 0.000000 -0.000000 0.000227 0.002096 -0.000140 + 23 H -0.000000 0.000000 0.000000 -0.000011 -0.000028 0.000014 + 24 C 0.000008 -0.000000 -0.000000 -0.000270 0.000093 0.000070 + 25 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 26 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C -0.047246 0.008301 0.032702 -0.238992 0.044842 -0.000661 + 2 C 0.059011 0.079288 -0.090426 0.193447 -0.086011 -0.002653 + 3 C -0.194363 -0.104582 0.239977 -0.332960 0.126579 -0.000327 + 4 C -0.368500 -0.195627 0.625227 -0.845252 0.345444 0.002317 + 5 C 0.206812 0.020190 0.197822 -0.434390 0.336558 -0.015450 + 6 C 0.283969 -0.004379 -0.975218 1.611190 -0.747428 0.017441 + 7 H 0.000028 -0.000015 -0.000208 0.003482 -0.001498 0.000038 + 8 H 0.000024 0.000077 0.000005 -0.000047 0.000014 0.000000 + 9 H -0.000233 0.008711 0.000055 0.000038 -0.000011 0.000000 + 10 H 0.000112 0.000040 -0.016208 0.017310 -0.005683 -0.002548 + 11 I -0.014165 -0.000553 0.221844 -0.042990 -0.039167 0.004316 + 12 C 0.103583 0.539059 -0.066918 0.020045 -0.007553 0.001291 + 13 O 8.551623 -0.123908 -0.041617 0.028326 -0.006163 0.000155 + 14 O -0.123908 8.189396 0.001681 -0.000984 0.000209 0.000001 + 15 C -0.041617 0.001681 7.537361 -1.941680 1.086742 -0.205937 + 16 C 0.028326 -0.000984 -1.941680 10.517706 -3.277635 0.246866 + 17 C -0.006163 0.000209 1.086742 -3.277635 8.817290 -0.620687 + 18 C 0.000155 0.000001 -0.205937 0.246866 -0.620687 12.362736 + 19 C 0.000154 0.000001 -0.205847 0.246073 -0.621351 -4.481871 + 20 C -0.000033 0.000001 0.157958 -0.282804 0.367122 -2.209497 + 21 H -0.000000 0.000000 -0.003670 0.039652 -0.065811 0.476126 + 22 C -0.000033 0.000001 0.157813 -0.282955 0.367640 0.989141 + 23 H -0.000000 0.000000 -0.003667 0.039638 -0.065794 -0.013281 + 24 C 0.000003 -0.000000 -0.011371 -0.159614 -0.348249 0.066661 + 25 H -0.000000 -0.000000 -0.000193 0.005152 0.015548 -0.047135 + 26 H -0.000000 -0.000000 -0.000193 0.005151 0.015550 -0.004211 + 27 H 0.000000 -0.000000 -0.000050 0.004253 0.016406 -0.018887 + 19 20 21 22 23 24 + 1 C -0.000907 0.001126 -0.000070 0.001124 -0.000069 0.001314 + 2 C -0.002657 -0.001477 0.000026 -0.001482 0.000026 -0.000176 + 3 C -0.000337 0.001579 -0.000050 0.001582 -0.000050 -0.000079 + 4 C 0.002292 0.006308 -0.000251 0.006319 -0.000251 0.000127 + 5 C -0.014930 0.022538 -0.001000 0.022592 -0.001003 -0.004968 + 6 C 0.017087 -0.027140 0.001217 -0.027187 0.001220 0.005774 + 7 H 0.000038 -0.000036 -0.000000 -0.000036 -0.000000 0.000008 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 + 9 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 + 10 H -0.002538 0.000224 -0.000011 0.000227 -0.000011 -0.000270 + 11 I 0.004288 0.002104 -0.000028 0.002096 -0.000028 0.000093 + 12 C 0.001292 -0.000140 0.000014 -0.000140 0.000014 0.000070 + 13 O 0.000154 -0.000033 -0.000000 -0.000033 -0.000000 0.000003 + 14 O 0.000001 0.000001 0.000000 0.000001 0.000000 -0.000000 + 15 C -0.205847 0.157958 -0.003670 0.157813 -0.003667 -0.011371 + 16 C 0.246073 -0.282804 0.039652 -0.282955 0.039638 -0.159614 + 17 C -0.621351 0.367122 -0.065811 0.367640 -0.065794 -0.348249 + 18 C -4.481871 -2.209497 0.476126 0.989141 -0.013281 0.066661 + 19 C 12.364533 0.988898 -0.013291 -2.210196 0.476103 0.067627 + 20 C 0.988898 6.794318 -0.064768 -0.238747 -0.007120 0.344231 + 21 H -0.013291 -0.064768 0.446105 -0.007121 -0.000026 0.001125 + 22 C -2.210196 -0.238747 -0.007121 6.794789 -0.064759 0.343869 + 23 H 0.476103 -0.007120 -0.000026 -0.064759 0.446106 0.001123 + 24 C 0.067627 0.344231 0.001125 0.343869 0.001123 5.542527 + 25 H -0.004211 0.422469 -0.004206 -0.008673 0.000027 -0.020060 + 26 H -0.047142 -0.008673 0.000027 0.422474 -0.004206 -0.020059 + 27 H -0.018884 -0.022573 -0.000067 -0.022573 -0.000067 0.426562 + 25 26 27 + 1 C 0.000010 0.000010 0.000003 + 2 C 0.000001 0.000001 0.000000 + 3 C -0.000001 -0.000001 -0.000000 + 4 C -0.000005 -0.000005 -0.000001 + 5 C -0.000063 -0.000063 -0.000007 + 6 C 0.000058 0.000058 0.000002 + 7 H 0.000000 0.000000 0.000000 + 8 H -0.000000 -0.000000 -0.000000 + 9 H 0.000000 0.000000 0.000000 + 10 H -0.000000 -0.000000 -0.000000 + 11 I 0.000000 0.000000 0.000000 + 12 C 0.000000 0.000000 0.000000 + 13 O -0.000000 -0.000000 0.000000 + 14 O -0.000000 -0.000000 -0.000000 + 15 C -0.000193 -0.000193 -0.000050 + 16 C 0.005152 0.005151 0.004253 + 17 C 0.015548 0.015550 0.016406 + 18 C -0.047135 -0.004211 -0.018887 + 19 C -0.004211 -0.047142 -0.018884 + 20 C 0.422469 -0.008673 -0.022573 + 21 H -0.004206 0.000027 -0.000067 + 22 C -0.008673 0.422474 -0.022573 + 23 H 0.000027 -0.004206 -0.000067 + 24 C -0.020060 -0.020059 0.426562 + 25 H 0.449677 -0.000065 -0.004712 + 26 H -0.000065 0.449674 -0.004712 + 27 H -0.004712 -0.004712 0.447740 + Mulliken charges: + 1 + 1 C -0.295837 + 2 C -0.252658 + 3 C -0.569688 + 4 C 0.413844 + 5 C 0.246923 + 6 C -0.118313 + 7 H 0.204688 + 8 H 0.202132 + 9 H 0.199336 + 10 H 0.233788 + 11 I 0.988608 + 12 C -0.083873 + 13 O -0.437539 + 14 O -0.416909 + 15 C -0.695985 + 16 C 0.861974 + 17 C 0.353097 + 18 C -0.543945 + 19 C -0.544222 + 20 C -0.245871 + 21 H 0.196078 + 22 C -0.245767 + 23 H 0.196075 + 24 C -0.236267 + 25 H 0.196381 + 26 H 0.196383 + 27 H 0.197565 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.091149 + 2 C -0.050526 + 3 C -0.370351 + 4 C 0.413844 + 5 C 0.246923 + 6 C 0.115475 + 11 I 0.988608 + 12 C -0.083873 + 13 O -0.437539 + 14 O -0.416909 + 15 C -0.695985 + 16 C 0.861974 + 17 C 0.353097 + 18 C -0.347867 + 19 C -0.348147 + 20 C -0.049490 + 22 C -0.049384 + 24 C -0.038702 + Electronic spatial extent (au): = 8057.3051 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -11.2680 Y= 3.9872 Z= -0.0001 Tot= 11.9526 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -148.6929 YY= -115.7776 ZZ= -119.8370 + XY= 12.2463 XZ= -0.0033 YZ= -0.0051 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -20.5904 YY= 12.3249 ZZ= 8.2655 + XY= 12.2463 XZ= -0.0033 YZ= -0.0051 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -368.0403 YYY= -23.1711 ZZZ= -0.0094 XYY= 50.6909 + XXY= 83.8231 XXZ= 0.0129 XZZ= -13.8304 YZZ= -29.4716 + YYZ= -0.0023 XYZ= 0.0443 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8934.5866 YYYY= -1357.1084 ZZZZ= -354.2705 XXXY= 31.8032 + XXXZ= -0.1800 YYYX= 71.7782 YYYZ= 0.0509 ZZZX= -0.0350 + ZZZY= -0.0423 XXYY= -1812.9513 XXZZ= -1390.8480 YYZZ= -359.5321 + XXYZ= -0.1615 YYXZ= 0.0419 ZZXY= -57.7090 + N-N= 1.778770517238D+03 E-N=-2.167440244073D+04 KE= 7.643580985511D+03 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000278824 0.000140532 0.000000725 + 2 6 0.000945502 0.001092303 -0.000000356 + 3 6 0.000427550 -0.001020082 0.000000049 + 4 6 0.003044238 -0.000703172 0.000001172 + 5 6 -0.001665118 -0.005109895 0.000002824 + 6 6 0.001080681 -0.000822465 -0.000002205 + 7 1 -0.000008357 0.000176889 -0.000000290 + 8 1 0.000045573 0.000183304 -0.000000170 + 9 1 -0.000027719 0.001967368 0.000000693 + 10 1 0.000004462 0.000607384 0.000000635 + 11 53 -0.014061747 0.002131917 -0.000004400 + 12 6 -0.020571123 0.001213008 -0.000005508 + 13 8 0.015667664 0.003512784 0.000002294 + 14 8 0.013830897 -0.002560466 0.000002541 + 15 6 0.002048856 -0.001002739 0.000005677 + 16 6 0.000112418 0.000008639 -0.000002960 + 17 6 -0.000523448 0.000192434 0.000000248 + 18 6 0.000899327 -0.000251838 0.000915850 + 19 6 0.000899224 -0.000244479 -0.000918262 + 20 6 -0.000277473 0.000025978 0.000602725 + 21 1 -0.000113149 0.000064475 0.000559562 + 22 6 -0.000277806 0.000020629 -0.000600213 + 23 1 -0.000112535 0.000062762 -0.000559920 + 24 6 -0.000666476 0.000149129 -0.000000132 + 25 1 -0.000058327 0.000045095 0.000315213 + 26 1 -0.000057755 0.000048137 -0.000315848 + 27 1 -0.000306533 0.000072369 0.000000055 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.020571123 RMS 0.003754923 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.028052196 RMS 0.005212800 + Search for a local minimum. + Step number 1 out of a maximum of 162 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00230 0.00230 0.00527 0.00527 0.01228 + Eigenvalues --- 0.01690 0.01705 0.01971 0.01976 0.02117 + Eigenvalues --- 0.02171 0.02184 0.02198 0.02209 0.02210 + Eigenvalues --- 0.02215 0.02217 0.02224 0.02232 0.02236 + Eigenvalues --- 0.02238 0.02239 0.02268 0.02316 0.04335 + Eigenvalues --- 0.04615 0.12899 0.14808 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 + Eigenvalues --- 0.22496 0.23475 0.24500 0.25000 0.25000 + Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.30556 + Eigenvalues --- 0.35518 0.35541 0.35545 0.35546 0.35546 + Eigenvalues --- 0.35551 0.35574 0.35574 0.35647 0.40974 + Eigenvalues --- 0.42195 0.42717 0.43037 0.43381 0.46187 + Eigenvalues --- 0.46550 0.47048 0.47245 0.47326 0.47834 + Eigenvalues --- 0.48199 0.48570 0.67943 0.99888 1.00408 + RFO step: Lambda=-1.19057074D-02 EMin= 2.30000000D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.14348462 RMS(Int)= 0.00634333 + Iteration 2 RMS(Cart)= 0.02730451 RMS(Int)= 0.00019470 + Iteration 3 RMS(Cart)= 0.00037992 RMS(Int)= 0.00001577 + Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001577 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63121 -0.00347 0.00000 -0.00871 -0.00875 2.62246 + R2 2.62862 -0.00111 0.00000 -0.00311 -0.00311 2.62551 + R3 2.04805 0.00015 0.00000 0.00040 0.00040 2.04845 + R4 2.62176 -0.00180 0.00000 -0.00435 -0.00438 2.61738 + R5 2.04790 0.00018 0.00000 0.00050 0.00050 2.04839 + R6 2.63060 0.00379 0.00000 0.00867 0.00867 2.63927 + R7 2.04799 0.00008 0.00000 0.00021 0.00021 2.04820 + R8 2.61074 0.01703 0.00000 0.03548 0.03552 2.64625 + R9 2.86868 0.00314 0.00000 0.00989 0.00989 2.87857 + R10 2.61196 0.00194 0.00000 0.00459 0.00462 2.61658 + R11 4.03263 0.00297 0.00000 0.02111 0.02111 4.05375 + R12 2.04637 -0.00006 0.00000 -0.00017 -0.00017 2.04620 + R13 3.92572 -0.00171 0.00000 -0.01072 -0.01072 3.91499 + R14 2.45158 -0.01160 0.00000 -0.01677 -0.01677 2.43481 + R15 2.28684 0.01368 0.00000 0.01353 0.01353 2.30037 + R16 2.28475 0.00053 0.00000 0.00052 0.00052 2.28527 + R17 2.70251 0.00064 0.00000 0.00151 0.00151 2.70402 + R18 2.64417 0.00119 0.00000 0.00256 0.00256 2.64673 + R19 2.64417 0.00119 0.00000 0.00256 0.00256 2.64673 + R20 2.62117 0.00085 0.00000 0.00173 0.00173 2.62289 + R21 2.04754 0.00042 0.00000 0.00114 0.00114 2.04868 + R22 2.62117 0.00085 0.00000 0.00173 0.00173 2.62289 + R23 2.04753 0.00042 0.00000 0.00114 0.00114 2.04867 + R24 2.62842 0.00115 0.00000 0.00236 0.00236 2.63077 + R25 2.04798 0.00031 0.00000 0.00084 0.00084 2.04881 + R26 2.62842 0.00115 0.00000 0.00236 0.00236 2.63077 + R27 2.04798 0.00031 0.00000 0.00084 0.00084 2.04882 + R28 2.04842 0.00032 0.00000 0.00086 0.00086 2.04929 + A1 2.10508 0.00033 0.00000 -0.00412 -0.00416 2.10092 + A2 2.09819 -0.00027 0.00000 0.00149 0.00151 2.09971 + A3 2.07991 -0.00007 0.00000 0.00263 0.00265 2.08256 + A4 2.10108 -0.00064 0.00000 -0.00809 -0.00817 2.09291 + A5 2.08998 0.00029 0.00000 0.00386 0.00390 2.09388 + A6 2.09213 0.00035 0.00000 0.00423 0.00427 2.09640 + A7 2.09619 0.00542 0.00000 0.02283 0.02280 2.11899 + A8 2.13067 -0.00472 0.00000 -0.02309 -0.02308 2.10759 + A9 2.05633 -0.00070 0.00000 0.00026 0.00028 2.05660 + A10 2.05625 -0.00432 0.00000 -0.01291 -0.01287 2.04338 + A11 2.12269 -0.02006 0.00000 -0.07837 -0.07840 2.04430 + A12 2.10424 0.02438 0.00000 0.09129 0.09126 2.19551 + A13 2.16174 -0.00709 0.00000 -0.02384 -0.02377 2.13798 + A14 1.97062 0.02805 0.00000 0.10550 0.10546 2.07608 + A15 2.15082 -0.02096 0.00000 -0.08165 -0.08169 2.06913 + A16 2.04603 0.00630 0.00000 0.02614 0.02617 2.07219 + A17 2.11503 -0.00377 0.00000 -0.01666 -0.01668 2.09836 + A18 2.12213 -0.00253 0.00000 -0.00948 -0.00949 2.11264 + A19 1.60294 0.00028 0.00000 0.00107 0.00107 1.60401 + A20 1.96924 0.01564 0.00000 0.05970 0.05970 2.02894 + A21 2.10374 -0.00406 0.00000 -0.01549 -0.01549 2.08825 + A22 2.21020 -0.01158 0.00000 -0.04421 -0.04421 2.16600 + A23 2.09770 -0.00025 0.00000 -0.00102 -0.00102 2.09668 + A24 2.09770 -0.00025 0.00000 -0.00102 -0.00102 2.09668 + A25 2.08778 0.00050 0.00000 0.00204 0.00205 2.08982 + A26 2.09449 -0.00036 0.00000 -0.00147 -0.00147 2.09301 + A27 2.08401 0.00058 0.00000 0.00307 0.00307 2.08708 + A28 2.10469 -0.00022 0.00000 -0.00160 -0.00160 2.10309 + A29 2.09449 -0.00036 0.00000 -0.00148 -0.00148 2.09301 + A30 2.08401 0.00058 0.00000 0.00307 0.00307 2.08708 + A31 2.10468 -0.00022 0.00000 -0.00159 -0.00159 2.10309 + A32 2.09697 0.00004 0.00000 0.00020 0.00020 2.09717 + A33 2.08971 -0.00012 0.00000 -0.00068 -0.00068 2.08903 + A34 2.09650 0.00008 0.00000 0.00048 0.00048 2.09698 + A35 2.09697 0.00005 0.00000 0.00020 0.00020 2.09717 + A36 2.08972 -0.00012 0.00000 -0.00068 -0.00068 2.08903 + A37 2.09650 0.00008 0.00000 0.00048 0.00048 2.09698 + A38 2.09567 0.00013 0.00000 0.00051 0.00051 2.09618 + A39 2.09376 -0.00006 0.00000 -0.00026 -0.00026 2.09350 + A40 2.09376 -0.00006 0.00000 -0.00025 -0.00025 2.09350 + A41 3.25504 -0.00055 0.00000 -0.01049 -0.01050 3.24455 + A42 3.11917 -0.00017 0.00000 -0.00913 -0.00914 3.11004 + A43 3.14182 -0.00001 0.00000 -0.00012 -0.00012 3.14170 + A44 3.14155 -0.00000 0.00000 -0.00001 -0.00001 3.14155 + D1 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 + D2 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 + D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 + D4 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 + D5 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 + D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 + D7 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 + D8 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 + D9 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 + D10 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 + D11 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 + D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 + D13 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 + D14 -3.14156 -0.00000 0.00000 -0.00002 -0.00002 -3.14158 + D15 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 + D16 0.00003 -0.00000 0.00000 -0.00002 -0.00002 0.00001 + D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 + D18 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14159 + D19 3.14156 0.00000 0.00000 0.00002 0.00002 3.14159 + D20 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 + D21 3.14152 -0.00000 0.00000 -0.00009 -0.00009 3.14142 + D22 -0.00010 0.00000 0.00000 0.00014 0.00014 0.00004 + D23 -0.00006 -0.00000 0.00000 -0.00011 -0.00011 -0.00017 + D24 3.14151 0.00000 0.00000 0.00013 0.00013 -3.14155 + D25 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 + D26 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14158 + D27 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 + D28 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 + D29 3.14159 -0.00000 0.00000 -0.00003 -0.00003 3.14156 + D30 0.00003 -0.00000 0.00000 -0.00007 -0.00007 -0.00004 + D31 -1.59053 0.00020 0.00000 0.00645 0.00644 -1.58409 + D32 1.58936 -0.00020 0.00000 -0.00644 -0.00643 1.58294 + D33 3.13896 0.00001 0.00000 -0.00037 -0.00037 3.13859 + D34 -0.00336 0.00005 0.00000 0.00066 0.00065 -0.00270 + D35 -0.00099 -0.00004 0.00000 -0.00042 -0.00042 -0.00141 + D36 3.13987 -0.00000 0.00000 0.00060 0.00060 3.14048 + D37 -3.13894 -0.00002 0.00000 0.00035 0.00035 -3.13858 + D38 0.00331 -0.00005 0.00000 -0.00063 -0.00062 0.00269 + D39 0.00102 0.00004 0.00000 0.00040 0.00040 0.00142 + D40 -3.13992 0.00000 0.00000 -0.00057 -0.00058 -3.14050 + D41 0.00039 0.00002 0.00000 0.00020 0.00020 0.00059 + D42 3.14129 0.00004 0.00000 0.00096 0.00096 -3.14093 + D43 -3.14047 -0.00002 0.00000 -0.00083 -0.00083 -3.14131 + D44 0.00043 0.00000 0.00000 -0.00007 -0.00007 0.00036 + D45 -0.00043 -0.00002 0.00000 -0.00017 -0.00017 -0.00060 + D46 -3.14126 -0.00004 0.00000 -0.00098 -0.00098 3.14094 + D47 3.14050 0.00002 0.00000 0.00082 0.00082 3.14132 + D48 -0.00034 -0.00000 0.00000 0.00001 0.00001 -0.00032 + D49 0.00020 0.00001 0.00000 0.00003 0.00003 0.00024 + D50 3.14112 0.00002 0.00000 0.00049 0.00049 -3.14157 + D51 -3.14070 -0.00002 0.00000 -0.00073 -0.00073 -3.14143 + D52 0.00021 -0.00001 0.00000 -0.00027 -0.00027 -0.00006 + D53 -0.00018 -0.00001 0.00000 -0.00005 -0.00005 -0.00023 + D54 -3.14110 -0.00002 0.00000 -0.00051 -0.00051 3.14158 + D55 3.14065 0.00002 0.00000 0.00076 0.00076 3.14141 + D56 -0.00027 0.00001 0.00000 0.00030 0.00030 0.00004 + Item Value Threshold Converged? + Maximum Force 0.028052 0.000450 NO + RMS Force 0.005213 0.000300 NO + Maximum Displacement 0.928067 0.001800 NO + RMS Displacement 0.168315 0.001200 NO + Predicted change in Energy=-6.213930D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.279632 2.921680 0.000260 + 2 6 0 2.650216 3.139243 0.000365 + 3 6 0 3.520633 2.061858 0.000276 + 4 6 0 3.050837 0.746602 0.000092 + 5 6 0 1.662231 0.565737 -0.000007 + 6 6 0 0.773723 1.627704 0.000070 + 7 1 0 0.592700 3.760230 0.000325 + 8 1 0 3.037802 4.151544 0.000512 + 9 1 0 4.593471 2.216046 0.000347 + 10 1 0 -0.296124 1.460690 -0.000024 + 11 53 0 0.874998 -1.429743 -0.000298 + 12 6 0 4.093862 -0.363559 0.000022 + 13 8 0 3.641874 -1.570122 0.000048 + 14 8 0 5.277202 -0.078020 0.000169 + 15 6 0 -1.076364 -0.733874 -0.000244 + 16 6 0 -2.251131 -0.446891 -0.000107 + 17 6 0 -3.629757 -0.063634 -0.000001 + 18 6 0 -4.307022 0.124739 1.211395 + 19 6 0 -4.306730 0.126476 -1.211290 + 20 6 0 -5.643304 0.499974 1.206414 + 21 1 0 -3.780827 -0.024115 2.147483 + 22 6 0 -5.643011 0.501710 -1.206094 + 23 1 0 -3.780305 -0.021021 -2.147463 + 24 6 0 -6.312236 0.688869 0.000214 + 25 1 0 -6.163804 0.645381 2.146305 + 26 1 0 -6.163287 0.648450 -2.145903 + 27 1 0 -7.356286 0.982058 0.000299 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.387744 0.000000 + 3 C 2.400288 1.385057 0.000000 + 4 C 2.805019 2.425949 1.396642 0.000000 + 5 C 2.386807 2.756637 2.385799 1.400335 0.000000 + 6 C 1.389358 2.409559 2.781008 2.441636 1.384637 + 7 H 1.083993 2.149185 3.384857 3.889009 3.368780 + 8 H 2.145631 1.083964 2.144741 3.404967 3.840600 + 9 H 3.388133 2.151402 1.083861 2.130490 3.363880 + 10 H 2.148836 3.390937 3.863811 3.422290 2.153159 + 11 I 4.370195 4.901737 4.380715 3.077458 2.145152 + 12 C 4.325817 3.788633 2.492236 1.523273 2.603157 + 13 O 5.075084 4.812640 3.634004 2.390928 2.912196 + 14 O 4.997876 4.153533 2.768504 2.374174 3.671844 + 15 C 4.348998 5.374795 5.380381 4.384700 3.031318 + 16 C 4.879913 6.073183 6.293416 5.434638 4.042254 + 17 C 5.745798 7.049573 7.459611 6.729548 5.329281 + 18 C 6.363994 7.678345 8.154228 7.482784 6.106878 + 19 C 6.363053 7.677497 8.153601 7.482365 6.106443 + 20 C 7.432799 8.786510 9.374006 8.780895 7.404769 + 21 H 6.236707 7.481662 7.891331 7.202564 5.881030 + 22 C 7.431993 8.785769 9.373461 8.780538 7.404411 + 23 H 6.234995 7.480109 7.890176 7.201787 5.880225 + 24 C 7.913399 9.291387 9.928263 9.363251 7.975417 + 25 H 8.074143 9.408047 10.019988 9.461822 8.115406 + 26 H 8.072832 9.406824 10.019088 9.461237 8.114828 + 27 H 8.851057 10.236382 10.930386 10.409786 9.028121 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.140195 0.000000 + 8 H 3.390549 2.476218 0.000000 + 9 H 3.864792 4.288435 2.483195 0.000000 + 10 H 1.082805 2.465338 4.284362 4.947595 0.000000 + 11 I 3.059124 5.197645 5.985690 5.207573 3.118674 + 12 C 3.871493 5.409600 4.636963 2.627541 4.753931 + 13 O 4.295624 6.140857 5.753466 3.903922 4.969271 + 14 O 4.815684 6.056131 4.785825 2.393789 5.781832 + 15 C 2.999979 4.794031 6.386992 6.391326 2.329138 + 16 C 3.667927 5.078114 7.008454 7.344372 2.731469 + 17 C 4.717125 5.696584 7.888224 8.533371 3.665607 + 18 C 5.435089 6.220190 8.463324 9.222742 4.397682 + 19 C 5.434343 6.219050 8.462375 9.222144 4.396846 + 20 C 6.626106 7.139444 9.494723 10.449452 5.565142 + 21 H 5.299417 6.169221 8.278848 8.930699 4.354262 + 22 C 6.625494 7.138451 9.493877 10.448924 5.564481 + 23 H 5.298053 6.167173 8.277118 8.929596 4.352756 + 24 C 7.147883 7.557208 9.970623 11.012116 6.065419 + 25 H 7.328067 7.743246 10.078054 11.081114 6.300883 + 26 H 7.327090 7.741629 10.076647 11.080234 6.299852 + 27 H 8.155606 8.420488 10.866587 12.013301 7.076368 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.390846 0.000000 + 13 O 2.770435 1.288444 0.000000 + 14 O 4.605057 1.217302 2.213745 0.000000 + 15 C 2.071726 5.183471 4.791772 6.387326 0.000000 + 16 C 3.276993 6.345541 5.999096 7.537364 1.209313 + 17 C 4.707343 7.729441 7.426044 8.906970 2.639894 + 18 C 5.544182 8.501807 8.217352 9.662584 3.555621 + 19 C 5.544242 8.501609 8.217426 9.662360 3.555573 + 20 C 6.904218 9.849542 9.589325 11.002116 4.882146 + 21 H 5.316528 8.169305 7.880235 9.309230 3.525707 + 22 C 6.904267 9.849371 9.589388 11.001918 4.882111 + 23 H 5.316641 8.168938 7.880372 9.308814 3.525622 + 24 C 7.492987 10.459182 10.207220 11.614783 5.425731 + 25 H 7.645834 10.528258 10.279406 11.663011 5.691403 + 26 H 7.645911 10.527975 10.279511 11.662683 5.691349 + 27 H 8.577344 11.528946 11.290401 12.677886 6.510134 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.430907 0.000000 + 18 C 2.453811 1.400591 0.000000 + 19 C 2.453813 1.400591 2.422686 0.000000 + 20 C 3.722779 2.414014 1.387975 2.787691 0.000000 + 21 H 2.670366 2.153154 1.084112 3.403029 2.151534 + 22 C 3.722781 2.414014 2.787692 1.387975 2.412508 + 23 H 2.670370 2.153154 3.403029 1.084111 3.871781 + 24 C 4.216933 2.786028 2.409582 2.409581 1.392146 + 25 H 4.594470 3.395692 2.143073 3.871877 1.084186 + 26 H 4.594472 3.395693 3.871878 2.143073 3.395652 + 27 H 5.301368 3.870464 3.391129 3.391130 2.149750 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.871782 0.000000 + 23 H 4.294947 2.151533 0.000000 + 24 C 3.395164 1.392145 3.395163 0.000000 + 25 H 2.475238 3.395651 4.955966 2.151658 0.000000 + 26 H 4.955968 1.084186 2.475236 2.151659 4.292209 + 27 H 4.290302 2.149751 4.290301 1.084436 2.478045 + 26 27 + 26 H 0.000000 + 27 H 2.478048 0.000000 + Stoichiometry C15H9IO2 + Framework group C1[X(C15H9IO2)] + Deg. of freedom 75 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.217781 2.983877 0.000284 + 2 6 0 2.584315 3.225582 0.000389 + 3 6 0 3.473601 2.163719 0.000300 + 4 6 0 3.027078 0.840380 0.000115 + 5 6 0 1.641878 0.635050 0.000017 + 6 6 0 0.734776 1.681179 0.000094 + 7 1 0 0.516165 3.810180 0.000349 + 8 1 0 2.953985 4.244563 0.000536 + 9 1 0 4.543552 2.336806 0.000371 + 10 1 0 -0.331958 1.495320 -0.000000 + 11 53 0 0.889966 -1.374006 -0.000274 + 12 6 0 4.089523 -0.251210 0.000046 + 13 8 0 3.658888 -1.465558 0.000072 + 14 8 0 5.267642 0.055158 0.000193 + 15 6 0 -1.073367 -0.712665 -0.000220 + 16 6 0 -2.253013 -0.446449 -0.000083 + 17 6 0 -3.638185 -0.087569 0.000023 + 18 6 0 -4.318668 0.088828 1.211419 + 19 6 0 -4.318406 0.090570 -1.211266 + 20 6 0 -5.661360 0.440434 1.206437 + 21 1 0 -3.789929 -0.050721 2.147507 + 22 6 0 -5.661098 0.442175 -1.206070 + 23 1 0 -3.789462 -0.047618 -2.147439 + 24 6 0 -6.333520 0.617501 0.000237 + 25 1 0 -6.184344 0.576637 2.146329 + 26 1 0 -6.183881 0.579714 -2.145879 + 27 1 0 -7.382579 0.892228 0.000323 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6710985 0.1420298 0.1222527 + Basis read from rwf: (5D, 7F) + There are 512 symmetry adapted cartesian basis functions of A symmetry. + There are 490 symmetry adapted basis functions of A symmetry. + 490 basis functions, 777 primitive gaussians, 512 cartesian basis functions + 84 alpha electrons 84 beta electrons + nuclear repulsion energy 1746.7020296315 Hartrees. + NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1746.6868855479 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 27. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1746.6834923801 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 490 RedAO= T EigKep= 1.58D-06 NBF= 490 + NBsUse= 487 1.00D-06 EigRej= 6.57D-07 NBFU= 487 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999963 -0.000004 -0.000003 -0.008611 Ang= -0.99 deg. + ExpMin= 4.38D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 20046675. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 114. + Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 2581 2481. + Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2583. + Iteration 1 A^-1*A deviation from orthogonality is 4.58D-15 for 2584 2108. + Error on total polarization charges = 0.05131 + SCF Done: E(RwB97XD) = -7646.95269524 A.U. after 18 cycles + NFock= 18 Conv=0.37D-08 -V/T= 2.0005 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.13 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000351827 0.001555102 0.000000322 + 2 6 -0.000694299 0.001767324 0.000000330 + 3 6 -0.001978774 -0.000329343 -0.000000571 + 4 6 -0.001889291 0.001355543 -0.000008789 + 5 6 0.011076186 0.004294743 0.000002840 + 6 6 -0.000613713 -0.001662519 -0.000001224 + 7 1 -0.000501171 -0.000372295 -0.000000191 + 8 1 0.000174746 -0.000003392 0.000000053 + 9 1 -0.000450368 -0.000861026 -0.000000000 + 10 1 0.000527041 0.001546180 0.000000903 + 11 53 0.001433142 0.008839079 0.000003427 + 12 6 -0.020171771 -0.035950697 0.000028665 + 13 8 -0.021022102 0.018588756 -0.000015354 + 14 8 0.018313557 0.012860066 -0.000008913 + 15 6 0.011105537 -0.009887092 0.000001537 + 16 6 0.003241521 -0.001345747 -0.000003581 + 17 6 -0.000348837 0.000135099 0.000001375 + 18 6 0.000726278 -0.000172850 0.000562609 + 19 6 0.000726854 -0.000170466 -0.000563718 + 20 6 0.000131379 -0.000054647 -0.000112924 + 21 1 -0.000119472 0.000047271 -0.000010486 + 22 6 0.000131557 -0.000055990 0.000113562 + 23 1 -0.000119919 0.000046232 0.000010633 + 24 6 0.000385451 -0.000095060 -0.000000192 + 25 1 0.000114879 -0.000028522 -0.000045062 + 26 1 0.000114833 -0.000027621 0.000044855 + 27 1 0.000058585 -0.000018130 -0.000000104 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.035950697 RMS 0.006542588 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.055606128 RMS 0.010890890 + Search for a local minimum. + Step number 2 out of a maximum of 162 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 1 + DE= 1.14D-02 DEPred=-6.21D-03 R=-1.84D+00 + Trust test=-1.84D+00 RLast= 2.10D-01 DXMaxT set to 1.50D-01 + ITU= -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00230 0.00230 0.00527 0.00527 0.01230 + Eigenvalues --- 0.01690 0.01702 0.01960 0.01976 0.02117 + Eigenvalues --- 0.02170 0.02184 0.02198 0.02209 0.02210 + Eigenvalues --- 0.02215 0.02218 0.02224 0.02232 0.02236 + Eigenvalues --- 0.02238 0.02239 0.02268 0.02316 0.04338 + Eigenvalues --- 0.04615 0.12895 0.14366 0.15966 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16004 0.21998 0.22000 0.22000 + Eigenvalues --- 0.22480 0.23451 0.24233 0.24533 0.25000 + Eigenvalues --- 0.25000 0.25000 0.25000 0.30455 0.35517 + Eigenvalues --- 0.35541 0.35544 0.35545 0.35546 0.35551 + Eigenvalues --- 0.35572 0.35574 0.35646 0.40952 0.41544 + Eigenvalues --- 0.42196 0.42730 0.43110 0.46186 0.46519 + Eigenvalues --- 0.46926 0.47027 0.47325 0.47482 0.47831 + Eigenvalues --- 0.48347 0.65831 0.85693 1.00222 1.06005 + RFO step: Lambda=-7.14694640D-04 EMin= 2.30000000D-03 + Quartic linear search produced a step of -0.82306. + Iteration 1 RMS(Cart)= 0.19274084 RMS(Int)= 0.00750271 + Iteration 2 RMS(Cart)= 0.05200961 RMS(Int)= 0.00051737 + Iteration 3 RMS(Cart)= 0.00098914 RMS(Int)= 0.00002458 + Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002458 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62246 0.00682 0.00720 -0.00201 0.00521 2.62766 + R2 2.62551 0.00418 0.00256 0.00009 0.00265 2.62816 + R3 2.04845 0.00003 -0.00033 0.00023 -0.00010 2.04836 + R4 2.61738 0.00517 0.00361 -0.00042 0.00320 2.62058 + R5 2.04839 0.00006 -0.00041 0.00030 -0.00011 2.04829 + R6 2.63927 -0.00365 -0.00714 0.00360 -0.00354 2.63573 + R7 2.04820 -0.00057 -0.00017 -0.00017 -0.00034 2.04786 + R8 2.64625 -0.03464 -0.02923 0.00925 -0.02000 2.62625 + R9 2.87857 -0.01239 -0.00814 -0.00231 -0.01045 2.86812 + R10 2.61658 -0.00214 -0.00381 0.00171 -0.00211 2.61448 + R11 4.05375 -0.00384 -0.01738 -0.00625 -0.02363 4.03012 + R12 2.04620 -0.00076 0.00014 -0.00047 -0.00033 2.04587 + R13 3.91499 -0.01913 0.00883 -0.02349 -0.01466 3.90033 + R14 2.43481 -0.01004 0.01381 -0.01448 -0.00068 2.43413 + R15 2.30037 0.02082 -0.01114 0.01403 0.00290 2.30326 + R16 2.28527 -0.00532 -0.00043 -0.00054 -0.00097 2.28430 + R17 2.70402 -0.00185 -0.00124 0.00009 -0.00116 2.70287 + R18 2.64673 -0.00036 -0.00211 0.00145 -0.00066 2.64608 + R19 2.64673 -0.00036 -0.00211 0.00145 -0.00066 2.64608 + R20 2.62289 -0.00049 -0.00142 0.00091 -0.00051 2.62238 + R21 2.04868 -0.00007 -0.00094 0.00059 -0.00035 2.04832 + R22 2.62289 -0.00049 -0.00142 0.00091 -0.00051 2.62238 + R23 2.04867 -0.00007 -0.00094 0.00059 -0.00035 2.04832 + R24 2.63077 0.00002 -0.00194 0.00150 -0.00044 2.63033 + R25 2.04881 -0.00010 -0.00069 0.00041 -0.00028 2.04853 + R26 2.63077 0.00002 -0.00194 0.00150 -0.00044 2.63033 + R27 2.04882 -0.00010 -0.00069 0.00041 -0.00028 2.04853 + R28 2.04929 -0.00006 -0.00071 0.00044 -0.00027 2.04902 + A1 2.10092 -0.00063 0.00343 0.00165 0.00510 2.10602 + A2 2.09971 0.00096 -0.00124 -0.00020 -0.00145 2.09826 + A3 2.08256 -0.00032 -0.00218 -0.00145 -0.00365 2.07891 + A4 2.09291 -0.00082 0.00672 0.00004 0.00679 2.09970 + A5 2.09388 0.00058 -0.00321 0.00014 -0.00308 2.09080 + A6 2.09640 0.00024 -0.00351 -0.00018 -0.00371 2.09269 + A7 2.11899 -0.00919 -0.01876 0.00082 -0.01793 2.10106 + A8 2.10759 0.00540 0.01899 -0.00107 0.01792 2.12551 + A9 2.05660 0.00379 -0.00023 0.00025 0.00001 2.05661 + A10 2.04338 0.00944 0.01059 -0.00058 0.00999 2.05338 + A11 2.04430 0.04617 0.06452 0.00205 0.06658 2.11088 + A12 2.19551 -0.05561 -0.07512 -0.00147 -0.07658 2.11893 + A13 2.13798 0.01062 0.01956 -0.00395 0.01558 2.15356 + A14 2.07608 -0.05195 -0.08680 0.00673 -0.08005 1.99603 + A15 2.06913 0.04133 0.06724 -0.00279 0.06446 2.13360 + A16 2.07219 -0.00941 -0.02154 0.00202 -0.01953 2.05266 + A17 2.09836 0.00322 0.01373 -0.00311 0.01062 2.10898 + A18 2.11264 0.00619 0.00781 0.00109 0.00891 2.12155 + A19 1.60401 0.02277 -0.00088 0.01650 0.01562 1.61963 + A20 2.02894 -0.03624 -0.04914 -0.00154 -0.05068 1.97825 + A21 2.08825 0.00868 0.01275 -0.00011 0.01264 2.10089 + A22 2.16600 0.02756 0.03638 0.00165 0.03803 2.20403 + A23 2.09668 -0.00058 0.00084 -0.00078 0.00004 2.09672 + A24 2.09668 -0.00058 0.00084 -0.00078 0.00004 2.09672 + A25 2.08982 0.00117 -0.00168 0.00157 -0.00013 2.08969 + A26 2.09301 -0.00067 0.00121 -0.00104 0.00018 2.09319 + A27 2.08708 0.00044 -0.00253 0.00095 -0.00159 2.08549 + A28 2.10309 0.00023 0.00132 0.00010 0.00140 2.10449 + A29 2.09301 -0.00067 0.00122 -0.00105 0.00018 2.09320 + A30 2.08708 0.00044 -0.00253 0.00095 -0.00159 2.08549 + A31 2.10309 0.00023 0.00131 0.00010 0.00140 2.10449 + A32 2.09717 -0.00009 -0.00016 0.00001 -0.00015 2.09702 + A33 2.08903 -0.00004 0.00056 -0.00017 0.00038 2.08941 + A34 2.09698 0.00013 -0.00040 0.00016 -0.00024 2.09674 + A35 2.09717 -0.00009 -0.00017 0.00002 -0.00015 2.09702 + A36 2.08903 -0.00004 0.00056 -0.00018 0.00038 2.08942 + A37 2.09698 0.00013 -0.00040 0.00016 -0.00024 2.09674 + A38 2.09618 0.00035 -0.00042 0.00048 0.00006 2.09624 + A39 2.09350 -0.00017 0.00021 -0.00024 -0.00003 2.09347 + A40 2.09350 -0.00017 0.00021 -0.00024 -0.00003 2.09347 + A41 3.24455 0.00099 0.00864 0.02852 0.03723 3.28177 + A42 3.11004 -0.00022 0.00752 0.08171 0.08935 3.19938 + A43 3.14170 -0.00000 0.00010 0.00020 0.00030 3.14200 + A44 3.14155 0.00000 0.00000 0.00003 0.00004 3.14159 + D1 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 + D2 3.14159 0.00000 0.00001 0.00003 0.00004 -3.14156 + D3 -3.14159 -0.00000 -0.00000 -0.00003 -0.00003 3.14156 + D4 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 + D5 0.00000 -0.00000 -0.00000 -0.00003 -0.00004 -0.00003 + D6 -3.14158 -0.00000 -0.00000 -0.00002 -0.00002 3.14158 + D7 -3.14159 0.00000 0.00000 0.00001 0.00002 -3.14157 + D8 0.00001 -0.00000 0.00001 0.00003 0.00003 0.00004 + D9 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 + D10 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 + D11 3.14159 0.00000 -0.00001 -0.00004 -0.00005 3.14154 + D12 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 + D13 0.00001 -0.00000 0.00001 0.00005 0.00005 0.00006 + D14 -3.14158 -0.00000 0.00002 0.00011 0.00012 -3.14146 + D15 -3.14158 -0.00000 0.00000 0.00002 0.00002 -3.14156 + D16 0.00001 -0.00000 0.00001 0.00008 0.00009 0.00010 + D17 0.00000 0.00000 -0.00001 -0.00006 -0.00007 -0.00007 + D18 3.14159 0.00000 0.00002 0.00013 0.00014 -3.14146 + D19 3.14159 0.00000 -0.00002 -0.00013 -0.00015 3.14144 + D20 -0.00001 0.00000 0.00001 0.00006 0.00007 0.00006 + D21 3.14142 0.00002 0.00008 0.00236 0.00244 -3.13932 + D22 0.00004 -0.00001 -0.00012 -0.00293 -0.00305 -0.00301 + D23 -0.00017 0.00002 0.00009 0.00243 0.00251 0.00235 + D24 -3.14155 -0.00001 -0.00011 -0.00287 -0.00298 3.13866 + D25 -0.00001 -0.00000 0.00001 0.00006 0.00007 0.00006 + D26 3.14158 0.00000 0.00001 0.00004 0.00005 -3.14156 + D27 3.14159 -0.00000 -0.00002 -0.00014 -0.00016 3.14143 + D28 -0.00001 -0.00000 -0.00002 -0.00015 -0.00018 -0.00019 + D29 3.14156 0.00000 0.00003 0.00196 0.00199 -3.13964 + D30 -0.00004 0.00000 0.00006 0.00214 0.00220 0.00216 + D31 -1.58409 -0.00009 -0.00530 -0.04658 -0.05173 -1.63582 + D32 1.58294 0.00009 0.00529 0.04626 0.05141 1.63435 + D33 3.13859 -0.00001 0.00031 0.00855 0.00889 -3.13571 + D34 -0.00270 -0.00001 -0.00054 0.00471 0.00421 0.00151 + D35 -0.00141 0.00004 0.00035 -0.00389 -0.00358 -0.00499 + D36 3.14048 0.00003 -0.00050 -0.00773 -0.00825 3.13223 + D37 -3.13858 0.00001 -0.00029 -0.00847 -0.00880 3.13580 + D38 0.00269 0.00001 0.00051 -0.00483 -0.00436 -0.00167 + D39 0.00142 -0.00004 -0.00033 0.00397 0.00367 0.00508 + D40 -3.14050 -0.00003 0.00047 0.00761 0.00810 -3.13239 + D41 0.00059 -0.00002 -0.00017 0.00138 0.00123 0.00182 + D42 -3.14093 -0.00001 -0.00079 -0.00272 -0.00350 3.13876 + D43 -3.14131 -0.00001 0.00069 0.00525 0.00595 -3.13536 + D44 0.00036 -0.00000 0.00006 0.00116 0.00122 0.00158 + D45 -0.00060 0.00002 0.00014 -0.00153 -0.00140 -0.00200 + D46 3.14094 0.00001 0.00080 0.00277 0.00357 -3.13867 + D47 3.14132 0.00001 -0.00068 -0.00520 -0.00589 3.13543 + D48 -0.00032 0.00000 -0.00001 -0.00090 -0.00092 -0.00124 + D49 0.00024 -0.00001 -0.00003 0.00107 0.00105 0.00129 + D50 -3.14157 0.00000 -0.00040 -0.00256 -0.00297 3.13864 + D51 -3.14143 -0.00001 0.00060 0.00519 0.00580 -3.13563 + D52 -0.00006 -0.00000 0.00022 0.00156 0.00178 0.00172 + D53 -0.00023 0.00001 0.00004 -0.00100 -0.00096 -0.00119 + D54 3.14158 -0.00000 0.00042 0.00263 0.00306 -3.13855 + D55 3.14141 0.00001 -0.00063 -0.00532 -0.00595 3.13546 + D56 0.00004 0.00000 -0.00025 -0.00169 -0.00194 -0.00190 + Item Value Threshold Converged? + Maximum Force 0.055606 0.000450 NO + RMS Force 0.010891 0.000300 NO + Maximum Displacement 0.898542 0.001800 NO + RMS Displacement 0.241552 0.001200 NO + Predicted change in Energy=-3.931899D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.551232 3.123568 0.002348 + 2 6 0 2.940105 3.190774 0.000587 + 3 6 0 3.696891 2.028728 -0.000559 + 4 6 0 3.073592 0.780977 0.000087 + 5 6 0 1.684100 0.754155 0.001824 + 6 6 0 0.900550 1.894409 0.003014 + 7 1 0 0.961009 4.032726 0.003271 + 8 1 0 3.432584 4.156340 0.000120 + 9 1 0 4.780296 2.053152 -0.001942 + 10 1 0 -0.180654 1.838882 0.004394 + 11 53 0 0.841970 -1.205182 0.002930 + 12 6 0 3.889334 -0.498910 -0.000976 + 13 8 0 3.166386 -1.564981 -0.002881 + 14 8 0 5.107310 -0.453406 -0.005581 + 15 6 0 -1.091792 -0.483707 0.001308 + 16 6 0 -2.272262 -0.223548 0.000813 + 17 6 0 -3.684487 0.003094 0.000194 + 18 6 0 -4.380128 0.107927 1.210885 + 19 6 0 -4.379059 0.107981 -1.211106 + 20 6 0 -5.751389 0.320857 1.205358 + 21 1 0 -3.839925 0.017418 2.146237 + 22 6 0 -5.750307 0.321023 -1.206785 + 23 1 0 -3.838009 0.017665 -2.145986 + 24 6 0 -6.437343 0.428323 -0.001014 + 25 1 0 -6.286848 0.398828 2.144688 + 26 1 0 -6.284947 0.398959 -2.146585 + 27 1 0 -7.509217 0.591958 -0.001483 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390500 0.000000 + 3 C 2.408845 1.386750 0.000000 + 4 C 2.793800 2.413491 1.394770 0.000000 + 5 C 2.373135 2.741289 2.382408 1.389752 0.000000 + 6 C 1.390762 2.416683 2.799567 2.441690 1.383522 + 7 H 1.083943 2.150747 3.391323 3.877743 3.357364 + 8 H 2.146185 1.083907 2.143967 3.394400 3.825188 + 9 H 3.401861 2.163444 1.083681 2.128678 3.357653 + 10 H 2.156352 3.400995 3.882193 3.421885 2.157301 + 11 I 4.386471 4.870997 4.313787 2.987469 2.132648 + 12 C 4.311505 3.809830 2.534953 1.517744 2.536383 + 13 O 4.958956 4.761137 3.632655 2.347795 2.752379 + 14 O 5.043857 4.239913 2.854872 2.379022 3.629962 + 15 C 4.471913 5.455090 5.407755 4.353142 3.039388 + 16 C 5.081564 6.231081 6.379932 5.439414 4.075378 + 17 C 6.095089 7.351634 7.654275 6.802700 5.420869 + 18 C 6.762817 8.034587 8.390191 7.581357 6.217258 + 19 C 6.762735 8.033802 8.389020 7.580364 6.216964 + 20 C 7.913956 9.232008 9.676830 8.918782 7.544716 + 21 H 6.580958 7.787350 8.090592 7.279127 5.971276 + 22 C 7.913832 9.231277 9.675783 8.917919 7.544451 + 23 H 6.580721 7.785835 8.088383 7.277259 5.970695 + 24 C 8.430995 9.775872 10.259824 9.517470 8.127977 + 25 H 8.570258 9.875667 10.340875 9.610577 8.261606 + 26 H 8.570128 9.874521 10.339180 9.609182 8.261206 + 27 H 9.407486 10.767645 11.297838 10.584496 9.194748 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.139171 0.000000 + 8 H 3.395223 2.474666 0.000000 + 9 H 3.882995 4.301824 2.497946 0.000000 + 10 H 1.082630 2.473125 4.292566 4.965579 0.000000 + 11 I 3.100145 5.239261 5.954596 5.111475 3.211244 + 12 C 3.828945 5.395445 4.677604 2.703115 4.693624 + 13 O 4.135388 6.016482 5.727512 3.961766 4.773785 + 14 O 4.817587 6.108787 4.904539 2.527802 5.763441 + 15 C 3.102396 4.961064 6.480742 6.396646 2.494915 + 16 C 3.814772 5.345083 7.192266 7.410934 2.937423 + 17 C 4.959802 6.149681 8.240276 8.709494 3.955626 + 18 C 5.704037 6.737220 8.882234 9.442892 4.699724 + 19 C 5.704356 6.737556 8.881331 9.441374 4.701070 + 20 C 6.940460 7.763972 10.025412 10.741266 5.897440 + 21 H 5.530696 6.615434 8.638627 9.114115 4.614703 + 22 C 6.940681 7.764196 10.024558 10.739903 5.898464 + 23 H 5.531212 6.615935 8.636893 9.111274 4.617056 + 24 C 7.482920 8.229663 10.550524 11.334702 6.413724 + 25 H 7.647366 8.385840 10.638864 11.394142 6.628741 + 26 H 7.647778 8.386299 10.637512 11.391902 6.630420 + 27 H 8.510027 9.142408 11.507729 12.376073 7.433887 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.128141 0.000000 + 13 O 2.352106 1.288086 0.000000 + 14 O 4.331093 1.218835 2.236692 0.000000 + 15 C 2.063968 4.981150 4.393319 6.199180 0.000000 + 16 C 3.265280 6.167746 5.601639 7.383154 1.208798 + 17 C 4.684949 7.590439 7.028039 8.803642 2.638000 + 18 C 5.518489 8.379789 7.824432 9.581564 3.553345 + 19 C 5.518825 8.378488 7.822554 9.579126 3.553332 + 20 C 6.873646 9.750426 9.194724 10.953411 4.879437 + 21 H 5.292320 8.038567 7.497406 9.214391 3.521943 + 22 C 6.873924 9.749305 9.193140 10.951278 4.879431 + 23 H 5.292958 8.036153 7.493946 9.209885 3.521925 + 24 C 7.460345 10.368221 9.808408 11.578276 5.422796 + 25 H 7.614461 10.438605 9.891018 11.626556 5.688721 + 26 H 7.614895 10.436752 9.888388 11.622992 5.688708 + 27 H 8.542368 11.450631 10.891322 12.659761 6.506950 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.430296 0.000000 + 18 C 2.453008 1.400243 0.000000 + 19 C 2.453009 1.400243 2.421991 0.000000 + 20 C 3.721778 2.413603 1.387705 2.787096 0.000000 + 21 H 2.668047 2.151713 1.083926 3.401562 2.151982 + 22 C 3.721780 2.413605 2.787101 1.387706 2.412144 + 23 H 2.668051 2.151714 3.401562 1.083925 3.870976 + 24 C 4.215784 2.785505 2.409042 2.409040 1.391911 + 25 H 4.593523 3.395253 2.142940 3.871125 1.084037 + 26 H 4.593525 3.395256 3.871129 2.142941 3.395041 + 27 H 5.300070 3.869796 3.390474 3.390473 2.149400 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.870981 0.000000 + 23 H 4.292224 2.151978 0.000000 + 24 C 3.395013 1.391910 3.395008 0.000000 + 25 H 2.476471 3.395041 4.954996 2.151176 0.000000 + 26 H 4.955000 1.084037 2.476467 2.151176 4.291274 + 27 H 4.290280 2.149400 4.290276 1.084293 2.477405 + 26 27 + 26 H 0.000000 + 27 H 2.477408 0.000000 + Stoichiometry C15H9IO2 + Framework group C1[X(C15H9IO2)] + Deg. of freedom 75 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.613584 3.076221 0.001596 + 2 6 0 3.003186 3.126125 -0.000165 + 3 6 0 3.745440 1.954743 -0.001310 + 4 6 0 3.106650 0.714852 -0.000664 + 5 6 0 1.716931 0.705338 0.001073 + 6 6 0 0.947643 1.855262 0.002263 + 7 1 0 1.034730 3.992660 0.002520 + 8 1 0 3.507652 4.085483 -0.000631 + 9 1 0 4.829065 1.965672 -0.002693 + 10 1 0 -0.134169 1.813205 0.003642 + 11 53 0 0.850464 -1.243359 0.002179 + 12 6 0 3.906388 -0.575095 -0.001727 + 13 8 0 3.170219 -1.632080 -0.003632 + 14 8 0 5.124837 -0.544764 -0.006332 + 15 6 0 -1.074162 -0.497856 0.000557 + 16 6 0 -2.251301 -0.223015 0.000062 + 17 6 0 -3.660593 0.021198 -0.000557 + 18 6 0 -4.354875 0.134686 1.210134 + 19 6 0 -4.353805 0.134727 -1.211857 + 20 6 0 -5.723377 0.364679 1.204607 + 21 1 0 -3.815840 0.037456 2.145486 + 22 6 0 -5.722293 0.364831 -1.207536 + 23 1 0 -3.813922 0.037680 -2.146737 + 24 6 0 -6.407939 0.480679 -0.001766 + 25 1 0 -6.257823 0.449312 2.143937 + 26 1 0 -6.255921 0.449420 -2.147336 + 27 1 0 -7.477692 0.657652 -0.002234 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.7094953 0.1410976 0.1227621 + Basis read from rwf: (5D, 7F) + There are 512 symmetry adapted cartesian basis functions of A symmetry. + There are 490 symmetry adapted basis functions of A symmetry. + 490 basis functions, 777 primitive gaussians, 512 cartesian basis functions + 84 alpha electrons 84 beta electrons + nuclear repulsion energy 1769.0910485552 Hartrees. + NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1769.0760335021 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 27. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1769.0727383438 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 490 RedAO= T EigKep= 1.58D-06 NBF= 490 + NBsUse= 487 1.00D-06 EigRej= 5.62D-07 NBFU= 487 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999970 0.000164 -0.000007 0.007774 Ang= 0.89 deg. + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999864 0.000232 -0.000014 0.016504 Ang= 1.89 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 20015667. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 119. + Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2579 2382. + Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 119. + Iteration 1 A^-1*A deviation from orthogonality is 4.27D-15 for 458 416. + Error on total polarization charges = 0.05165 + SCF Done: E(RwB97XD) = -7646.96504135 A.U. after 15 cycles + NFock= 15 Conv=0.43D-08 -V/T= 2.0005 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.07 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000952577 0.000763355 0.000008446 + 2 6 0.001105839 0.001446079 -0.000016020 + 3 6 -0.000959667 -0.002842954 0.000009724 + 4 6 -0.000438849 0.001722277 0.000235921 + 5 6 0.004024706 -0.001199537 -0.000015595 + 6 6 0.001177913 -0.001776453 -0.000006794 + 7 1 -0.000059689 0.000020090 -0.000001840 + 8 1 0.000043523 0.000050559 -0.000001942 + 9 1 -0.000003951 0.001241090 0.000004892 + 10 1 -0.000377648 0.000334444 -0.000000993 + 11 53 -0.002880227 0.002102016 -0.000150218 + 12 6 -0.012144195 -0.002225822 -0.000772979 + 13 8 0.001922851 0.002748497 0.000340569 + 14 8 0.006293109 -0.000258545 0.000267042 + 15 6 0.003448408 0.000517547 0.000114712 + 16 6 -0.000676001 -0.005860925 -0.000003642 + 17 6 -0.000337106 0.002620074 -0.000012322 + 18 6 0.000655927 0.000209061 0.000226337 + 19 6 0.000655337 0.000232497 -0.000226484 + 20 6 -0.000130646 -0.000366290 0.000018162 + 21 1 -0.000133755 0.000319066 0.000194642 + 22 6 -0.000134043 -0.000391467 -0.000017389 + 23 1 -0.000133853 0.000310600 -0.000194461 + 24 6 0.000042496 -0.000063902 -0.000000153 + 25 1 0.000028297 0.000097247 0.000079196 + 26 1 0.000029556 0.000106780 -0.000078946 + 27 1 -0.000065754 0.000144617 0.000000134 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012144195 RMS 0.001967648 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006280044 RMS 0.001312140 + Search for a local minimum. + Step number 3 out of a maximum of 162 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 1 3 + DE= -9.35D-04 DEPred=-3.93D-03 R= 2.38D-01 + Trust test= 2.38D-01 RLast= 1.23D-01 DXMaxT set to 1.50D-01 + ITU= 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00230 0.00230 0.00527 0.00528 0.01620 + Eigenvalues --- 0.01691 0.01704 0.01968 0.02115 0.02167 + Eigenvalues --- 0.02171 0.02198 0.02209 0.02210 0.02215 + Eigenvalues --- 0.02217 0.02223 0.02232 0.02232 0.02236 + Eigenvalues --- 0.02238 0.02268 0.02315 0.02366 0.04224 + Eigenvalues --- 0.04615 0.12617 0.14132 0.15967 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16020 0.21997 0.22000 0.22000 + Eigenvalues --- 0.22537 0.23249 0.23682 0.24539 0.24998 + Eigenvalues --- 0.25000 0.25000 0.26170 0.30413 0.35512 + Eigenvalues --- 0.35536 0.35542 0.35545 0.35546 0.35550 + Eigenvalues --- 0.35567 0.35574 0.35659 0.40233 0.41001 + Eigenvalues --- 0.42184 0.42728 0.43174 0.46153 0.46186 + Eigenvalues --- 0.46794 0.47068 0.47325 0.47406 0.47828 + Eigenvalues --- 0.48383 0.59673 0.88734 1.00320 1.60750 + RFO step: Lambda=-2.77361207D-03 EMin= 2.29999930D-03 + Quartic linear search produced a step of -0.23714. + Maximum step size ( 0.150) exceeded in Quadratic search. + -- Step size scaled by 0.552 + Iteration 1 RMS(Cart)= 0.14270588 RMS(Int)= 0.00352349 + Iteration 2 RMS(Cart)= 0.01515893 RMS(Int)= 0.00003411 + Iteration 3 RMS(Cart)= 0.00002315 RMS(Int)= 0.00003311 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003311 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62766 0.00092 0.00084 -0.00102 -0.00018 2.62748 + R2 2.62816 0.00085 0.00011 0.00060 0.00071 2.62887 + R3 2.04836 0.00005 -0.00007 0.00025 0.00018 2.04853 + R4 2.62058 0.00095 0.00028 0.00030 0.00058 2.62116 + R5 2.04829 0.00007 -0.00009 0.00032 0.00022 2.04851 + R6 2.63573 -0.00061 -0.00122 0.00244 0.00122 2.63696 + R7 2.04786 0.00002 0.00003 -0.00007 -0.00004 2.04782 + R8 2.62625 -0.00506 -0.00368 0.00429 0.00061 2.62686 + R9 2.86812 -0.00235 0.00013 -0.00353 -0.00339 2.86473 + R10 2.61448 -0.00074 -0.00060 0.00076 0.00017 2.61464 + R11 4.03012 -0.00007 0.00060 0.00056 0.00116 4.03128 + R12 2.04587 0.00036 0.00012 0.00006 0.00018 2.04606 + R13 3.90033 -0.00379 0.00602 -0.02702 -0.02100 3.87933 + R14 2.43413 -0.00336 0.00414 -0.01246 -0.00832 2.42581 + R15 2.30326 0.00628 -0.00390 0.01239 0.00849 2.31175 + R16 2.28430 -0.00041 0.00011 -0.00051 -0.00040 2.28390 + R17 2.70287 -0.00001 -0.00008 0.00019 0.00010 2.70297 + R18 2.64608 0.00014 -0.00045 0.00124 0.00079 2.64687 + R19 2.64608 0.00014 -0.00045 0.00125 0.00079 2.64687 + R20 2.62238 0.00007 -0.00029 0.00078 0.00049 2.62288 + R21 2.04832 0.00008 -0.00019 0.00057 0.00038 2.04870 + R22 2.62238 0.00007 -0.00029 0.00078 0.00049 2.62287 + R23 2.04832 0.00008 -0.00019 0.00057 0.00038 2.04870 + R24 2.63033 0.00013 -0.00045 0.00128 0.00083 2.63116 + R25 2.04853 0.00006 -0.00013 0.00041 0.00028 2.04881 + R26 2.63033 0.00013 -0.00045 0.00128 0.00083 2.63116 + R27 2.04853 0.00006 -0.00013 0.00041 0.00028 2.04881 + R28 2.04902 0.00009 -0.00014 0.00046 0.00032 2.04933 + A1 2.10602 -0.00063 -0.00022 -0.00025 -0.00047 2.10554 + A2 2.09826 0.00036 -0.00001 0.00053 0.00051 2.09877 + A3 2.07891 0.00027 0.00024 -0.00028 -0.00004 2.07887 + A4 2.09970 -0.00098 0.00033 -0.00233 -0.00201 2.09769 + A5 2.09080 0.00050 -0.00019 0.00126 0.00106 2.09186 + A6 2.09269 0.00048 -0.00013 0.00108 0.00094 2.09363 + A7 2.10106 -0.00027 -0.00115 0.00318 0.00203 2.10309 + A8 2.12551 -0.00114 0.00122 -0.00718 -0.00596 2.11955 + A9 2.05661 0.00141 -0.00007 0.00400 0.00394 2.06055 + A10 2.05338 0.00131 0.00068 -0.00028 0.00040 2.05378 + A11 2.11088 0.00437 0.00280 -0.00102 0.00178 2.11266 + A12 2.11893 -0.00568 -0.00348 0.00130 -0.00219 2.11674 + A13 2.15356 0.00042 0.00194 -0.00524 -0.00330 2.15026 + A14 1.99603 -0.00184 -0.00603 0.01432 0.00829 2.00432 + A15 2.13360 0.00142 0.00408 -0.00908 -0.00499 2.12860 + A16 2.05266 0.00015 -0.00157 0.00493 0.00335 2.05601 + A17 2.10898 -0.00044 0.00144 -0.00534 -0.00390 2.10507 + A18 2.12155 0.00029 0.00014 0.00042 0.00055 2.12210 + A19 1.61963 0.00169 -0.00396 0.01363 0.00967 1.62930 + A20 1.97825 -0.00029 -0.00214 0.00563 0.00330 1.98155 + A21 2.10089 0.00071 0.00068 -0.00076 -0.00028 2.10061 + A22 2.20403 -0.00041 0.00146 -0.00470 -0.00343 2.20060 + A23 2.09672 -0.00015 0.00023 -0.00097 -0.00073 2.09599 + A24 2.09672 -0.00016 0.00023 -0.00099 -0.00075 2.09597 + A25 2.08969 0.00029 -0.00045 0.00194 0.00149 2.09118 + A26 2.09319 -0.00020 0.00031 -0.00130 -0.00100 2.09219 + A27 2.08549 0.00036 -0.00035 0.00197 0.00162 2.08711 + A28 2.10449 -0.00016 0.00005 -0.00067 -0.00062 2.10387 + A29 2.09320 -0.00020 0.00031 -0.00130 -0.00100 2.09220 + A30 2.08549 0.00036 -0.00035 0.00196 0.00161 2.08711 + A31 2.10449 -0.00016 0.00005 -0.00066 -0.00062 2.10387 + A32 2.09702 0.00002 -0.00001 0.00006 0.00005 2.09707 + A33 2.08941 -0.00006 0.00007 -0.00037 -0.00030 2.08912 + A34 2.09674 0.00004 -0.00006 0.00031 0.00026 2.09700 + A35 2.09702 0.00001 -0.00001 0.00006 0.00005 2.09706 + A36 2.08942 -0.00006 0.00007 -0.00037 -0.00030 2.08912 + A37 2.09674 0.00005 -0.00006 0.00032 0.00026 2.09700 + A38 2.09624 0.00008 -0.00014 0.00056 0.00042 2.09666 + A39 2.09347 -0.00004 0.00007 -0.00027 -0.00021 2.09326 + A40 2.09347 -0.00004 0.00007 -0.00028 -0.00021 2.09326 + A41 3.28177 -0.00073 -0.00634 -0.00569 -0.01198 3.26979 + A42 3.19938 -0.00619 -0.01902 -0.14346 -0.16241 3.03697 + A43 3.14200 -0.00009 -0.00004 -0.00065 -0.00069 3.14131 + A44 3.14159 -0.00005 -0.00001 -0.00095 -0.00096 3.14063 + D1 0.00002 -0.00001 -0.00000 -0.00019 -0.00019 -0.00017 + D2 -3.14156 -0.00000 -0.00001 -0.00004 -0.00004 3.14159 + D3 3.14156 -0.00000 0.00001 -0.00006 -0.00006 3.14150 + D4 -0.00002 0.00001 0.00000 0.00009 0.00009 0.00007 + D5 -0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00004 + D6 3.14158 0.00002 0.00001 0.00024 0.00024 -3.14136 + D7 -3.14157 -0.00001 -0.00000 -0.00014 -0.00014 3.14147 + D8 0.00004 0.00001 -0.00001 0.00012 0.00011 0.00015 + D9 -0.00004 0.00001 0.00001 0.00013 0.00013 0.00010 + D10 3.14159 0.00002 -0.00000 0.00028 0.00028 -3.14132 + D11 3.14154 -0.00000 0.00001 -0.00003 -0.00002 3.14153 + D12 -0.00002 0.00001 0.00000 0.00013 0.00013 0.00011 + D13 0.00006 0.00001 -0.00001 0.00013 0.00012 0.00018 + D14 -3.14146 0.00003 -0.00002 0.00046 0.00044 -3.14102 + D15 -3.14156 0.00000 -0.00000 -0.00001 -0.00002 -3.14158 + D16 0.00010 0.00002 -0.00002 0.00032 0.00030 0.00040 + D17 -0.00007 -0.00003 0.00001 -0.00035 -0.00034 -0.00041 + D18 -3.14146 -0.00004 -0.00003 -0.00054 -0.00057 3.14116 + D19 3.14144 -0.00004 0.00003 -0.00068 -0.00065 3.14079 + D20 0.00006 -0.00005 -0.00001 -0.00087 -0.00088 -0.00082 + D21 -3.13932 -0.00039 -0.00056 -0.01895 -0.01951 3.12435 + D22 -0.00301 0.00028 0.00069 0.01462 0.01531 0.01230 + D23 0.00235 -0.00037 -0.00057 -0.01861 -0.01918 -0.01683 + D24 3.13866 0.00030 0.00068 0.01496 0.01564 -3.12889 + D25 0.00006 0.00002 -0.00001 0.00029 0.00028 0.00034 + D26 -3.14156 0.00000 -0.00001 0.00004 0.00003 -3.14153 + D27 3.14143 0.00003 0.00003 0.00050 0.00053 -3.14123 + D28 -0.00019 0.00002 0.00003 0.00024 0.00028 0.00009 + D29 -3.13964 -0.00013 -0.00046 -0.01155 -0.01201 3.13153 + D30 0.00216 -0.00014 -0.00051 -0.01173 -0.01224 -0.01008 + D31 -1.63582 0.00227 0.01074 0.05832 0.06915 -1.56668 + D32 1.63435 -0.00226 -0.01067 -0.05741 -0.06816 1.56619 + D33 -3.13571 0.00066 -0.00202 0.00490 0.00290 -3.13281 + D34 0.00151 0.00073 -0.00115 0.00451 0.00338 0.00489 + D35 -0.00499 -0.00021 0.00095 0.00235 0.00328 -0.00171 + D36 3.13223 -0.00014 0.00181 0.00197 0.00377 3.13600 + D37 3.13580 -0.00067 0.00200 -0.00494 -0.00295 3.13285 + D38 -0.00167 -0.00073 0.00118 -0.00447 -0.00331 -0.00498 + D39 0.00508 0.00021 -0.00096 -0.00239 -0.00334 0.00175 + D40 -3.13239 0.00015 -0.00179 -0.00192 -0.00369 -3.13609 + D41 0.00182 0.00007 -0.00034 -0.00119 -0.00152 0.00030 + D42 3.13876 0.00013 0.00060 -0.00002 0.00059 3.13934 + D43 -3.13536 0.00000 -0.00121 -0.00080 -0.00201 -3.13737 + D44 0.00158 0.00006 -0.00027 0.00036 0.00009 0.00168 + D45 -0.00200 -0.00006 0.00037 0.00126 0.00162 -0.00038 + D46 -3.13867 -0.00014 -0.00061 0.00002 -0.00060 -3.13927 + D47 3.13543 -0.00000 0.00120 0.00079 0.00199 3.13742 + D48 -0.00124 -0.00007 0.00021 -0.00044 -0.00023 -0.00148 + D49 0.00129 0.00007 -0.00026 0.00004 -0.00021 0.00108 + D50 3.13864 0.00009 0.00059 0.00136 0.00195 3.14059 + D51 -3.13563 0.00001 -0.00120 -0.00113 -0.00232 -3.13796 + D52 0.00172 0.00002 -0.00036 0.00019 -0.00016 0.00156 + D53 -0.00119 -0.00008 0.00024 -0.00008 0.00016 -0.00103 + D54 -3.13855 -0.00009 -0.00060 -0.00140 -0.00200 -3.14055 + D55 3.13546 -0.00001 0.00123 0.00117 0.00239 3.13785 + D56 -0.00190 -0.00002 0.00039 -0.00016 0.00023 -0.00167 + Item Value Threshold Converged? + Maximum Force 0.006280 0.000450 NO + RMS Force 0.001312 0.000300 NO + Maximum Displacement 0.602276 0.001800 NO + RMS Displacement 0.152721 0.001200 NO + Predicted change in Energy=-1.091090D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.383282 3.047693 -0.008523 + 2 6 0 2.766067 3.192772 0.000596 + 3 6 0 3.584839 2.073165 0.004553 + 4 6 0 3.032381 0.791778 -0.000669 + 5 6 0 1.646343 0.686365 -0.010099 + 6 6 0 0.803110 1.783323 -0.013992 + 7 1 0 0.742439 3.922019 -0.011538 + 8 1 0 3.204634 4.184111 0.004772 + 9 1 0 4.664772 2.162658 0.011898 + 10 1 0 -0.273734 1.670856 -0.021309 + 11 53 0 0.899639 -1.311924 -0.018307 + 12 6 0 3.915472 -0.440385 0.004314 + 13 8 0 3.257504 -1.542522 0.018817 + 14 8 0 5.133434 -0.328003 0.026028 + 15 6 0 -1.062063 -0.707062 -0.009821 + 16 6 0 -2.253037 -0.501531 -0.005413 + 17 6 0 -3.629436 -0.112417 -0.001477 + 18 6 0 -4.305194 0.066425 1.212284 + 19 6 0 -4.308674 0.078556 -1.211444 + 20 6 0 -5.643636 0.433877 1.210757 + 21 1 0 -3.777185 -0.087471 2.146551 + 22 6 0 -5.647086 0.446003 -1.202406 + 23 1 0 -3.783325 -0.065891 -2.148715 + 24 6 0 -6.315207 0.624495 0.006060 + 25 1 0 -6.164481 0.569492 2.151918 + 26 1 0 -6.170642 0.590960 -2.140666 + 27 1 0 -7.361223 0.910669 0.008993 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390405 0.000000 + 3 C 2.407640 1.387056 0.000000 + 4 C 2.794413 2.415719 1.395418 0.000000 + 5 C 2.375936 2.745172 2.383525 1.390072 0.000000 + 6 C 1.391136 2.416601 2.796850 2.439875 1.383609 + 7 H 1.084036 2.151050 3.390834 3.878448 3.359538 + 8 H 2.146846 1.084025 2.144913 3.396708 3.829192 + 9 H 3.398807 2.160173 1.083660 2.131706 3.360184 + 10 H 2.154424 3.399573 3.879576 3.421053 2.157787 + 11 I 4.386373 4.876085 4.320839 2.995740 2.133260 + 12 C 4.310318 3.810640 2.535203 1.515949 2.533520 + 13 O 4.958178 4.760762 3.630502 2.345211 2.750384 + 14 O 5.045806 4.242751 2.857309 2.380976 3.631811 + 15 C 4.480836 5.464741 5.415124 4.360169 3.045834 + 16 C 5.081320 6.232120 6.380436 5.441352 4.076308 + 17 C 5.925680 7.199079 7.538075 6.722899 5.335914 + 18 C 6.537361 7.825916 8.230325 7.472443 6.107319 + 19 C 6.531550 7.824279 8.231929 7.474339 6.105317 + 20 C 7.595805 8.933034 9.450236 8.767492 7.395813 + 21 H 6.411240 7.627533 7.965921 7.194012 5.887667 + 22 C 7.590798 8.931579 9.451606 8.769087 7.394152 + 23 H 6.400676 7.624498 7.968813 7.197469 5.883950 + 24 C 8.070862 9.437457 10.005476 9.349087 7.961807 + 25 H 8.232721 9.553244 10.095616 9.448032 8.105366 + 26 H 8.224557 9.550874 10.097936 9.450690 8.102696 + 27 H 9.001863 10.381236 11.007620 10.394289 9.010379 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.139558 0.000000 + 8 H 3.395799 2.476158 0.000000 + 9 H 3.880336 4.298907 2.493658 0.000000 + 10 H 1.082726 2.469906 4.291407 4.963045 0.000000 + 11 I 3.096755 5.236308 5.959861 5.123462 3.205276 + 12 C 3.825182 5.394345 4.678810 2.708753 4.691210 + 13 O 4.133567 6.015620 5.726895 3.963435 4.774626 + 14 O 4.817780 6.111050 4.907128 2.534411 5.764993 + 15 C 3.111415 4.968362 6.490646 6.405654 2.505212 + 16 C 3.815844 5.342351 7.193158 7.413116 2.938905 + 17 C 4.820939 5.948955 8.072466 8.600584 3.800157 + 18 C 5.526867 6.468535 8.649332 9.289533 4.510945 + 19 C 5.520005 6.459545 8.647806 9.293158 4.498064 + 20 C 6.699369 7.378557 9.685584 10.520895 5.646588 + 21 H 5.398788 6.415634 8.460462 8.993690 4.479453 + 22 C 6.693712 7.370678 9.684198 10.524062 5.636326 + 23 H 5.386281 6.399492 8.457635 9.000280 4.456386 + 24 C 7.212053 7.790015 10.163573 11.087196 6.131477 + 25 H 7.396747 7.976561 10.269178 11.153053 6.374701 + 26 H 7.387671 7.963657 10.266910 11.158404 6.358567 + 27 H 8.210870 8.645114 11.061319 12.090991 7.128205 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.139322 0.000000 + 13 O 2.369405 1.283682 0.000000 + 14 O 4.346847 1.223328 2.234776 0.000000 + 15 C 2.052853 4.984694 4.399713 6.207186 0.000000 + 16 C 3.255191 6.168820 5.608057 7.388576 1.208586 + 17 C 4.685256 7.552036 7.033886 8.765565 2.635351 + 18 C 5.523087 8.324386 7.823521 9.521054 3.551017 + 19 C 5.521190 8.329703 7.835080 9.531528 3.549870 + 20 C 6.882796 9.674523 9.195497 10.868730 4.876717 + 21 H 5.297035 7.993166 7.492080 9.162620 3.522176 + 22 C 6.881280 9.679069 9.205289 10.877856 4.875885 + 23 H 5.293524 8.002954 7.513449 9.181874 3.520119 + 24 C 7.470229 10.285950 9.814933 11.488212 5.419300 + 25 H 7.625707 10.355555 9.888606 11.531166 5.686596 + 26 H 7.623270 10.363123 9.904799 11.546479 5.685327 + 27 H 8.554678 11.357343 10.898422 12.555917 6.503601 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.430350 0.000000 + 18 C 2.452899 1.400661 0.000000 + 19 C 2.452887 1.400662 2.423762 0.000000 + 20 C 3.721589 2.413494 1.387966 2.788448 0.000000 + 21 H 2.669349 2.153249 1.084128 3.403848 2.152012 + 22 C 3.721584 2.413498 2.788455 1.387965 2.413196 + 23 H 2.669327 2.153248 3.403847 1.084127 3.872542 + 24 C 4.215364 2.785042 2.409682 2.409676 1.392350 + 25 H 4.593535 3.395374 2.143114 3.872628 1.084183 + 26 H 4.593525 3.395378 3.872636 2.143114 3.396240 + 27 H 5.299819 3.869502 3.391161 3.391156 2.149808 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.872549 0.000000 + 23 H 4.295325 2.152009 0.000000 + 24 C 3.395608 1.392348 3.395602 0.000000 + 25 H 2.476048 3.396238 4.956718 2.151848 0.000000 + 26 H 4.956726 1.084184 2.476045 2.151849 4.292642 + 27 H 4.290777 2.149806 4.290772 1.084461 2.478048 + 26 27 + 26 H 0.000000 + 27 H 2.478050 0.000000 + Stoichiometry C15H9IO2 + Framework group C1[X(C15H9IO2)] + Deg. of freedom 75 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.375206 3.063221 -0.009582 + 2 6 0 2.757516 3.212789 -0.000958 + 3 6 0 3.579908 2.095845 0.004814 + 4 6 0 3.031598 0.812670 0.001930 + 5 6 0 1.645907 0.702758 -0.007074 + 6 6 0 0.799127 1.796973 -0.012738 + 7 1 0 0.731537 3.935462 -0.014014 + 8 1 0 3.192873 4.205548 0.001408 + 9 1 0 4.659547 2.188845 0.011814 + 10 1 0 -0.277348 1.681010 -0.019672 + 11 53 0 0.905671 -1.297949 -0.011658 + 12 6 0 3.918672 -0.416618 0.008913 + 13 8 0 3.264276 -1.520851 0.025458 + 14 8 0 5.136267 -0.300258 0.030218 + 15 6 0 -1.057977 -0.699423 -0.003887 + 16 6 0 -2.249608 -0.497739 0.000369 + 17 6 0 -3.627259 -0.113074 0.003864 + 18 6 0 -4.303387 0.065703 1.217429 + 19 6 0 -4.307315 0.073583 -1.206316 + 20 6 0 -5.643012 0.428820 1.215493 + 21 1 0 -3.774725 -0.084848 2.151872 + 22 6 0 -5.646908 0.436713 -1.197687 + 23 1 0 -3.781660 -0.070802 -2.143425 + 24 6 0 -6.315398 0.615157 0.010582 + 25 1 0 -6.164134 0.564395 2.156506 + 26 1 0 -6.171088 0.578334 -2.136108 + 27 1 0 -7.362335 0.897949 0.013197 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6825342 0.1445085 0.1244768 + Basis read from rwf: (5D, 7F) + There are 512 symmetry adapted cartesian basis functions of A symmetry. + There are 490 symmetry adapted basis functions of A symmetry. + 490 basis functions, 777 primitive gaussians, 512 cartesian basis functions + 84 alpha electrons 84 beta electrons + nuclear repulsion energy 1771.4358768450 Hartrees. + NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1771.4207855674 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 27. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1771.4174784279 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 490 RedAO= T EigKep= 1.60D-06 NBF= 490 + NBsUse= 487 1.00D-06 EigRej= 6.62D-07 NBFU= 487 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999954 -0.000334 -0.000048 -0.009623 Ang= -1.10 deg. + ExpMin= 4.38D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 20124300. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 342. + Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 1302 929. + Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 342. + Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1298 233. + Error on total polarization charges = 0.05149 + SCF Done: E(RwB97XD) = -7646.96516543 A.U. after 16 cycles + NFock= 16 Conv=0.64D-08 -V/T= 2.0005 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.08 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001028602 0.000439052 -0.000029917 + 2 6 0.000666448 0.000846271 0.000080639 + 3 6 -0.000946540 -0.002430084 -0.000065116 + 4 6 -0.000605707 0.001921911 -0.001313359 + 5 6 0.002880733 0.000827260 0.000236099 + 6 6 0.000573602 -0.001309523 -0.000029368 + 7 1 -0.000055320 -0.000044776 0.000008230 + 8 1 0.000009304 -0.000051578 0.000004740 + 9 1 -0.000061259 0.000567237 -0.000024079 + 10 1 -0.000296014 0.000204162 0.000018935 + 11 53 0.001421034 -0.000804543 0.000902318 + 12 6 -0.004931599 -0.002326360 0.004373004 + 13 8 -0.000620432 0.000999004 -0.002019855 + 14 8 0.001862059 0.000774644 -0.001557558 + 15 6 0.000933120 -0.002910526 -0.000633035 + 16 6 0.001207238 0.006858082 -0.000028562 + 17 6 -0.001654413 -0.003530151 0.000086795 + 18 6 0.000226736 -0.000380188 -0.000146261 + 19 6 0.000256173 -0.000371824 0.000123563 + 20 6 0.000017210 0.000300643 -0.000219719 + 21 1 -0.000124816 0.000037564 -0.000013094 + 22 6 0.000015853 0.000282391 0.000232164 + 23 1 -0.000125707 0.000034092 0.000014181 + 24 6 0.000237433 -0.000109499 0.000001198 + 25 1 0.000053668 0.000116373 -0.000025878 + 26 1 0.000057558 0.000120531 0.000024098 + 27 1 0.000032238 -0.000060168 -0.000000165 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006858082 RMS 0.001427863 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.005936965 RMS 0.001288558 + Search for a local minimum. + Step number 4 out of a maximum of 162 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 1 3 4 + DE= -1.24D-04 DEPred=-1.09D-03 R= 1.14D-01 + Trust test= 1.14D-01 RLast= 1.96D-01 DXMaxT set to 1.50D-01 + ITU= 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00230 0.00232 0.00527 0.00551 0.01661 + Eigenvalues --- 0.01692 0.01705 0.01966 0.02115 0.02170 + Eigenvalues --- 0.02179 0.02198 0.02209 0.02209 0.02215 + Eigenvalues --- 0.02217 0.02224 0.02232 0.02236 0.02237 + Eigenvalues --- 0.02238 0.02268 0.02312 0.04207 0.04609 + Eigenvalues --- 0.07461 0.11954 0.13303 0.15913 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16033 0.21986 0.22000 0.22001 + Eigenvalues --- 0.22129 0.22947 0.23638 0.24530 0.24999 + Eigenvalues --- 0.25000 0.25265 0.28831 0.30299 0.35509 + Eigenvalues --- 0.35534 0.35542 0.35545 0.35546 0.35550 + Eigenvalues --- 0.35566 0.35574 0.35668 0.40324 0.41064 + Eigenvalues --- 0.42194 0.42735 0.43156 0.45936 0.46186 + Eigenvalues --- 0.46753 0.47028 0.47325 0.47373 0.47805 + Eigenvalues --- 0.48378 0.54713 0.85761 1.00228 1.26057 + RFO step: Lambda=-8.74401697D-04 EMin= 2.29996608D-03 + Quartic linear search produced a step of -0.45578. + Iteration 1 RMS(Cart)= 0.12427735 RMS(Int)= 0.00538945 + Iteration 2 RMS(Cart)= 0.01048822 RMS(Int)= 0.00178910 + Iteration 3 RMS(Cart)= 0.00006769 RMS(Int)= 0.00178829 + Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00178829 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62748 0.00111 0.00008 0.00038 0.00046 2.62795 + R2 2.62887 0.00034 -0.00032 0.00144 0.00112 2.62999 + R3 2.04853 -0.00001 -0.00008 0.00032 0.00024 2.04877 + R4 2.62116 0.00090 -0.00026 0.00168 0.00142 2.62257 + R5 2.04851 -0.00005 -0.00010 0.00035 0.00025 2.04876 + R6 2.63696 -0.00156 -0.00056 0.00095 0.00039 2.63735 + R7 2.04782 -0.00001 0.00002 -0.00002 -0.00001 2.04781 + R8 2.62686 -0.00571 -0.00028 -0.00139 -0.00167 2.62519 + R9 2.86473 -0.00167 0.00155 -0.00788 -0.00634 2.85839 + R10 2.61464 -0.00081 -0.00008 -0.00041 -0.00049 2.61415 + R11 4.03128 -0.00062 -0.00053 -0.00300 -0.00353 4.02775 + R12 2.04606 0.00027 -0.00008 0.00085 0.00077 2.04683 + R13 3.87933 -0.00091 0.00957 -0.03724 -0.02767 3.85166 + R14 2.42581 -0.00055 0.00379 -0.01645 -0.01266 2.41315 + R15 2.31175 0.00189 -0.00387 0.01713 0.01326 2.32501 + R16 2.28390 0.00042 0.00018 -0.00027 -0.00009 2.28381 + R17 2.70297 0.00005 -0.00005 0.00045 0.00040 2.70337 + R18 2.64687 -0.00028 -0.00036 0.00130 0.00095 2.64781 + R19 2.64687 -0.00029 -0.00036 0.00129 0.00093 2.64780 + R20 2.62288 -0.00010 -0.00022 0.00092 0.00069 2.62357 + R21 2.04870 -0.00008 -0.00017 0.00062 0.00045 2.04915 + R22 2.62287 -0.00010 -0.00022 0.00092 0.00070 2.62357 + R23 2.04870 -0.00008 -0.00017 0.00062 0.00045 2.04915 + R24 2.63116 -0.00028 -0.00038 0.00129 0.00091 2.63207 + R25 2.04881 -0.00003 -0.00013 0.00050 0.00037 2.04918 + R26 2.63116 -0.00027 -0.00038 0.00130 0.00092 2.63208 + R27 2.04881 -0.00003 -0.00013 0.00050 0.00037 2.04918 + R28 2.04933 -0.00004 -0.00014 0.00055 0.00041 2.04974 + A1 2.10554 -0.00075 0.00022 -0.00126 -0.00105 2.10449 + A2 2.09877 0.00044 -0.00023 0.00131 0.00107 2.09984 + A3 2.07887 0.00031 0.00002 -0.00004 -0.00002 2.07885 + A4 2.09769 -0.00050 0.00091 -0.00340 -0.00248 2.09521 + A5 2.09186 0.00030 -0.00048 0.00194 0.00146 2.09332 + A6 2.09363 0.00021 -0.00043 0.00146 0.00103 2.09466 + A7 2.10309 -0.00062 -0.00092 0.00286 0.00193 2.10502 + A8 2.11955 -0.00026 0.00272 -0.01167 -0.00896 2.11059 + A9 2.06055 0.00088 -0.00179 0.00881 0.00702 2.06757 + A10 2.05378 0.00106 -0.00018 0.00125 0.00106 2.05484 + A11 2.11266 0.00488 -0.00081 0.00966 0.00885 2.12151 + A12 2.11674 -0.00594 0.00100 -0.01091 -0.00992 2.10683 + A13 2.15026 0.00150 0.00150 -0.00464 -0.00313 2.14713 + A14 2.00432 -0.00374 -0.00378 0.01277 0.00899 2.01331 + A15 2.12860 0.00224 0.00228 -0.00813 -0.00585 2.12275 + A16 2.05601 -0.00069 -0.00153 0.00519 0.00367 2.05968 + A17 2.10507 0.00011 0.00178 -0.00688 -0.00510 2.09997 + A18 2.12210 0.00058 -0.00025 0.00168 0.00143 2.12353 + A19 1.62930 -0.00395 -0.00441 0.00630 0.00190 1.63119 + A20 1.98155 -0.00121 -0.00150 0.01012 -0.00284 1.97871 + A21 2.10061 -0.00000 0.00013 0.00127 -0.01002 2.09058 + A22 2.20060 0.00132 0.00156 -0.00405 -0.01432 2.18628 + A23 2.09599 -0.00005 0.00033 -0.00124 -0.00092 2.09506 + A24 2.09597 -0.00007 0.00034 -0.00131 -0.00099 2.09499 + A25 2.09118 0.00013 -0.00068 0.00265 0.00196 2.09314 + A26 2.09219 -0.00008 0.00046 -0.00179 -0.00133 2.09086 + A27 2.08711 0.00015 -0.00074 0.00313 0.00239 2.08950 + A28 2.10387 -0.00007 0.00028 -0.00132 -0.00105 2.10283 + A29 2.09220 -0.00010 0.00045 -0.00182 -0.00136 2.09084 + A30 2.08711 0.00016 -0.00074 0.00313 0.00239 2.08950 + A31 2.10387 -0.00006 0.00028 -0.00130 -0.00102 2.10285 + A32 2.09707 0.00000 -0.00002 0.00011 0.00009 2.09716 + A33 2.08912 -0.00000 0.00014 -0.00050 -0.00037 2.08875 + A34 2.09700 0.00000 -0.00012 0.00040 0.00028 2.09728 + A35 2.09706 0.00002 -0.00002 0.00014 0.00012 2.09718 + A36 2.08912 -0.00001 0.00014 -0.00052 -0.00039 2.08873 + A37 2.09700 -0.00000 -0.00012 0.00040 0.00028 2.09728 + A38 2.09666 0.00003 -0.00019 0.00073 0.00053 2.09719 + A39 2.09326 -0.00001 0.00009 -0.00036 -0.00027 2.09299 + A40 2.09326 -0.00001 0.00010 -0.00036 -0.00026 2.09300 + A41 3.26979 -0.00146 0.00546 -0.02191 -0.01652 3.25327 + A42 3.03697 0.00592 0.07402 -0.07169 0.00222 3.03919 + A43 3.14131 0.00035 0.00032 0.00275 0.00306 3.14437 + A44 3.14063 0.00023 0.00044 0.00507 0.00551 3.14613 + D1 -0.00017 0.00008 0.00009 0.00140 0.00149 0.00132 + D2 3.14159 0.00001 0.00002 0.00010 0.00012 -3.14148 + D3 3.14150 0.00003 0.00003 0.00054 0.00057 -3.14111 + D4 0.00007 -0.00004 -0.00004 -0.00076 -0.00080 -0.00073 + D5 -0.00004 0.00001 0.00000 0.00024 0.00024 0.00020 + D6 -3.14136 -0.00011 -0.00011 -0.00188 -0.00199 3.13984 + D7 3.14147 0.00006 0.00006 0.00109 0.00115 -3.14056 + D8 0.00015 -0.00006 -0.00005 -0.00103 -0.00107 -0.00092 + D9 0.00010 -0.00004 -0.00006 -0.00082 -0.00089 -0.00079 + D10 -3.14132 -0.00013 -0.00013 -0.00239 -0.00251 3.13935 + D11 3.14153 0.00003 0.00001 0.00048 0.00048 -3.14118 + D12 0.00011 -0.00006 -0.00006 -0.00109 -0.00114 -0.00103 + D13 0.00018 -0.00009 -0.00006 -0.00134 -0.00140 -0.00122 + D14 -3.14102 -0.00022 -0.00020 -0.00449 -0.00471 3.13746 + D15 -3.14158 -0.00001 0.00001 0.00017 0.00018 -3.14140 + D16 0.00040 -0.00014 -0.00014 -0.00298 -0.00312 -0.00272 + D17 -0.00041 0.00019 0.00015 0.00310 0.00326 0.00285 + D18 3.14116 0.00025 0.00026 0.00429 0.00456 -3.13746 + D19 3.14079 0.00033 0.00030 0.00626 0.00654 -3.13585 + D20 -0.00082 0.00038 0.00040 0.00745 0.00784 0.00702 + D21 3.12435 0.00229 0.00889 0.15181 0.15934 -2.99949 + D22 0.01230 -0.00151 -0.00698 -0.10187 -0.10749 -0.09519 + D23 -0.01683 0.00215 0.00874 0.14855 0.15593 0.13910 + D24 -3.12889 -0.00164 -0.00713 -0.10514 -0.11090 3.04339 + D25 0.00034 -0.00016 -0.00013 -0.00255 -0.00268 -0.00234 + D26 -3.14153 -0.00003 -0.00001 -0.00042 -0.00043 3.14123 + D27 -3.14123 -0.00022 -0.00024 -0.00383 -0.00407 3.13789 + D28 0.00009 -0.00010 -0.00013 -0.00169 -0.00181 -0.00173 + D29 3.13153 0.00088 0.00547 0.12595 0.13142 -3.02024 + D30 -0.01008 0.00094 0.00558 0.12712 0.13270 0.12262 + D31 -1.56668 -0.00138 -0.03152 0.04278 0.01112 -1.55555 + D32 1.56619 0.00140 0.03107 -0.03727 -0.00607 1.56012 + D33 -3.13281 -0.00102 -0.00132 -0.00707 -0.00842 -3.14123 + D34 0.00489 -0.00081 -0.00154 -0.00277 -0.00435 0.00055 + D35 -0.00171 0.00022 -0.00150 0.00388 0.00241 0.00070 + D36 3.13600 0.00043 -0.00172 0.00817 0.00648 -3.14071 + D37 3.13285 0.00102 0.00135 0.00692 0.00830 3.14116 + D38 -0.00498 0.00082 0.00151 0.00292 0.00446 -0.00052 + D39 0.00175 -0.00023 0.00152 -0.00402 -0.00253 -0.00078 + D40 -3.13609 -0.00043 0.00168 -0.00802 -0.00637 3.14073 + D41 0.00030 -0.00005 0.00069 -0.00120 -0.00052 -0.00023 + D42 3.13934 0.00007 -0.00027 0.00275 0.00247 -3.14137 + D43 -3.13737 -0.00026 0.00092 -0.00555 -0.00464 3.14118 + D44 0.00168 -0.00014 -0.00004 -0.00160 -0.00164 0.00003 + D45 -0.00038 0.00006 -0.00074 0.00149 0.00076 0.00038 + D46 -3.13927 -0.00007 0.00027 -0.00269 -0.00240 3.14151 + D47 3.13742 0.00026 -0.00091 0.00554 0.00464 -3.14113 + D48 -0.00148 0.00013 0.00011 0.00137 0.00148 0.00000 + D49 0.00108 -0.00011 0.00010 -0.00134 -0.00125 -0.00017 + D50 3.14059 0.00005 -0.00089 0.00316 0.00227 -3.14032 + D51 -3.13796 -0.00024 0.00106 -0.00531 -0.00426 3.14097 + D52 0.00156 -0.00008 0.00007 -0.00081 -0.00074 0.00082 + D53 -0.00103 0.00011 -0.00007 0.00120 0.00113 0.00010 + D54 -3.14055 -0.00005 0.00091 -0.00330 -0.00239 3.14024 + D55 3.13785 0.00024 -0.00109 0.00539 0.00431 -3.14103 + D56 -0.00167 0.00008 -0.00010 0.00089 0.00079 -0.00088 + Item Value Threshold Converged? + Maximum Force 0.005937 0.000450 NO + RMS Force 0.001289 0.000300 NO + Maximum Displacement 0.610871 0.001800 NO + RMS Displacement 0.127905 0.001200 NO + Predicted change in Energy=-7.588481D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.353542 3.031731 0.127693 + 2 6 0 2.730010 3.191418 0.010450 + 3 6 0 3.555415 2.077849 -0.057942 + 4 6 0 3.017887 0.790812 -0.009261 + 5 6 0 1.639143 0.670154 0.110559 + 6 6 0 0.790146 1.760179 0.179180 + 7 1 0 0.704687 3.898649 0.181019 + 8 1 0 3.157843 4.186820 -0.028627 + 9 1 0 4.629624 2.185705 -0.151505 + 10 1 0 -0.282352 1.640674 0.272163 + 11 53 0 0.900931 -1.327902 0.185762 + 12 6 0 3.896984 -0.437615 -0.087363 + 13 8 0 3.237982 -1.526152 -0.194579 + 14 8 0 5.102949 -0.313720 -0.297231 + 15 6 0 -1.049422 -0.741643 0.103716 + 16 6 0 -2.237572 -0.525112 0.059253 + 17 6 0 -3.610686 -0.126297 0.014417 + 18 6 0 -4.306634 0.127190 1.203809 + 19 6 0 -4.260979 0.011652 -1.219004 + 20 6 0 -5.639215 0.513534 1.154489 + 21 1 0 -3.799819 0.020184 2.156457 + 22 6 0 -5.593805 0.398459 -1.256746 + 23 1 0 -3.718917 -0.184602 -2.137427 + 24 6 0 -6.283430 0.649364 -0.072915 + 25 1 0 -6.175879 0.709416 2.076174 + 26 1 0 -6.095132 0.504691 -2.212396 + 27 1 0 -7.324309 0.952572 -0.106983 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390650 0.000000 + 3 C 2.406781 1.387806 0.000000 + 4 C 2.794730 2.417885 1.395625 0.000000 + 5 C 2.378846 2.748961 2.383715 1.389190 0.000000 + 6 C 1.391729 2.416606 2.793537 2.436803 1.383351 + 7 H 1.084160 2.152022 3.391027 3.878885 3.361749 + 8 H 2.148061 1.084156 2.146318 3.398946 3.833114 + 9 H 3.395058 2.155509 1.083657 2.136271 3.362818 + 10 H 2.152222 3.398179 3.876667 3.419509 2.158743 + 11 I 4.383450 4.878577 4.324907 3.001414 2.131394 + 12 C 4.307169 3.813303 2.538719 1.512596 2.522731 + 13 O 4.942597 4.749266 3.620532 2.334760 2.733707 + 14 O 5.042881 4.243995 2.858622 2.377057 3.623844 + 15 C 4.473607 5.455435 5.401869 4.347894 3.036708 + 16 C 5.054890 6.204179 6.351995 5.418136 4.057119 + 17 C 5.884687 7.156233 7.497766 6.691758 5.310770 + 18 C 6.452285 7.767107 8.198103 7.453894 6.069784 + 19 C 6.515929 7.777943 8.167818 7.419735 6.083815 + 20 C 7.502952 8.861367 9.405227 8.739372 7.354511 + 21 H 6.304160 7.569725 7.952171 7.194812 5.847262 + 22 C 7.557541 8.870868 9.379004 8.710420 7.366063 + 23 H 6.419144 7.589436 7.896762 7.131975 5.873062 + 24 C 8.002453 9.365419 9.942015 9.302610 7.924725 + 25 H 8.116767 9.473247 10.056100 9.427672 8.058521 + 26 H 8.206381 9.489081 10.012470 9.379914 8.077283 + 27 H 8.926538 10.301240 10.937872 10.343923 8.970539 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.140178 0.000000 + 8 H 3.396727 2.478904 0.000000 + 9 H 3.877114 4.295332 2.487107 0.000000 + 10 H 1.083135 2.465970 4.290487 4.960248 0.000000 + 11 I 3.090075 5.230237 5.962531 5.134427 3.196885 + 12 C 3.814943 5.391287 4.683501 2.724461 4.681388 + 13 O 4.114798 5.998927 5.715943 3.964392 4.758087 + 14 O 4.809188 6.108803 4.910239 2.548018 5.757198 + 15 C 3.106255 4.961369 6.481384 6.394221 2.508427 + 16 C 3.795262 5.314262 7.163835 7.385887 2.925550 + 17 C 4.790957 5.903423 8.026071 8.560116 3.777092 + 18 C 5.449191 6.354789 8.585913 9.269901 4.399255 + 19 C 5.525047 6.459618 8.595810 9.214602 4.550469 + 20 C 6.621333 7.256153 9.606302 10.485744 5.544811 + 21 H 5.291974 6.263819 8.399078 9.003981 4.306870 + 22 C 6.683637 7.347755 9.615160 10.437160 5.664997 + 23 H 5.429595 6.451078 8.417019 8.902830 4.576870 + 24 C 7.164701 7.710779 10.082320 11.020946 6.092184 + 25 H 7.295766 7.816970 10.180417 11.131077 6.233406 + 26 H 7.396144 7.967743 10.195316 11.049591 6.422764 + 27 H 8.159565 8.557283 10.970051 12.017450 7.085647 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.137442 0.000000 + 13 O 2.376083 1.276985 0.000000 + 14 O 4.349575 1.230344 2.226798 0.000000 + 15 C 2.038212 4.959423 4.368783 6.180254 0.000000 + 16 C 3.242018 6.136932 5.572092 7.352211 1.208538 + 17 C 4.672034 7.514811 6.993392 8.721220 2.635659 + 18 C 5.502040 8.323790 7.849220 9.538751 3.546055 + 19 C 5.514807 8.248322 7.723258 9.414812 3.554032 + 20 C 6.863151 9.663642 9.207874 10.871335 4.872966 + 21 H 5.272384 8.030261 7.579523 9.240744 3.515510 + 22 C 6.873337 9.599039 9.101252 10.763290 4.878741 + 23 H 5.295975 7.891054 7.346623 9.012675 3.529763 + 24 C 7.455973 10.238289 9.767546 11.429237 5.418574 + 25 H 7.602997 10.366250 9.938554 11.571163 5.681261 + 26 H 7.619348 10.258952 9.762322 11.390112 5.690072 + 27 H 8.540541 11.307096 10.849597 12.493055 6.502997 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.430561 0.000000 + 18 C 2.452860 1.401161 0.000000 + 19 C 2.452801 1.401157 2.425996 0.000000 + 20 C 3.721492 2.413313 1.388333 2.790142 0.000000 + 21 H 2.671372 2.155357 1.084366 3.406828 2.151909 + 22 C 3.721443 2.413294 2.790112 1.388333 2.414407 + 23 H 2.671279 2.155353 3.406829 1.084365 3.874487 + 24 C 4.214953 2.784392 2.410479 2.410499 1.392833 + 25 H 4.593723 3.395508 2.143381 3.874521 1.084380 + 26 H 4.593653 3.395484 3.874492 2.143369 3.397625 + 27 H 5.299630 3.869069 3.392019 3.392036 2.150258 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.874458 0.000000 + 23 H 4.299526 2.151921 0.000000 + 24 C 3.396216 1.392836 3.396238 0.000000 + 25 H 2.475307 3.397625 4.958867 2.152616 0.000000 + 26 H 4.958839 1.084381 2.475306 2.152619 4.294213 + 27 H 4.291216 2.150265 4.291237 1.084678 2.478748 + 26 27 + 26 H 0.000000 + 27 H 2.478757 0.000000 + Stoichiometry C15H9IO2 + Framework group C1[X(C15H9IO2)] + Deg. of freedom 75 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.338747 3.054727 0.126734 + 2 6 0 2.714564 3.223627 0.014893 + 3 6 0 3.546349 2.115683 -0.066365 + 4 6 0 3.015927 0.825138 -0.036105 + 5 6 0 1.637609 0.695215 0.078825 + 6 6 0 0.782365 1.779483 0.159944 + 7 1 0 0.684926 3.917230 0.190061 + 8 1 0 3.136904 4.221829 -0.009907 + 9 1 0 4.620149 2.230758 -0.155935 + 10 1 0 -0.289658 1.652778 0.248782 + 11 53 0 0.910428 -1.307746 0.125659 + 12 6 0 3.902068 -0.397224 -0.128476 + 13 8 0 3.249421 -1.487888 -0.251744 + 14 8 0 5.107799 -0.263826 -0.333813 + 15 6 0 -1.042984 -0.731317 0.046801 + 16 6 0 -2.232223 -0.520833 0.002407 + 17 6 0 -3.607442 -0.129111 -0.040371 + 18 6 0 -4.307531 0.104617 1.150637 + 19 6 0 -4.255662 0.021646 -1.273385 + 20 6 0 -5.642138 0.484156 1.103306 + 21 1 0 -3.802315 -0.012255 2.102975 + 22 6 0 -5.590543 0.401492 -1.309133 + 23 1 0 -3.710400 -0.159324 -2.193051 + 24 6 0 -6.284281 0.632748 -0.123705 + 25 1 0 -6.182007 0.664740 2.026242 + 26 1 0 -6.090259 0.517661 -2.264471 + 27 1 0 -7.326761 0.930581 -0.156201 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6738067 0.1458363 0.1255528 + Basis read from rwf: (5D, 7F) + There are 512 symmetry adapted cartesian basis functions of A symmetry. + There are 490 symmetry adapted basis functions of A symmetry. + 490 basis functions, 777 primitive gaussians, 512 cartesian basis functions + 84 alpha electrons 84 beta electrons + nuclear repulsion energy 1774.0447557842 Hartrees. + NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1774.0296240613 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 27. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1774.0263161091 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 490 RedAO= T EigKep= 1.73D-06 NBF= 490 + NBsUse= 487 1.00D-06 EigRej= 7.26D-07 NBFU= 487 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999987 0.004812 0.000666 -0.001222 Ang= 0.57 deg. + ExpMin= 4.38D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 19660800. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2559. + Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2560 2461. + Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2559. + Iteration 1 A^-1*A deviation from orthogonality is 6.68D-13 for 1107 1076. + Error on total polarization charges = 0.05149 + SCF Done: E(RwB97XD) = -7646.95991033 A.U. after 16 cycles + NFock= 16 Conv=0.84D-08 -V/T= 2.0005 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.08 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000794398 0.000071564 0.000285406 + 2 6 -0.000023131 -0.000260254 -0.000638798 + 3 6 -0.000494618 -0.001395740 0.000582102 + 4 6 -0.000820794 0.002509797 0.010745257 + 5 6 0.001137137 0.002751747 -0.002186185 + 6 6 -0.000227995 0.000195426 0.000288864 + 7 1 -0.000014528 -0.000130563 -0.000067323 + 8 1 0.000016852 -0.000209620 -0.000051446 + 9 1 0.000018811 -0.000388246 0.000188430 + 10 1 -0.000064662 -0.000043602 -0.000122559 + 11 53 0.003432924 -0.002264469 -0.009206147 + 12 6 0.004045915 0.003455367 -0.036114001 + 13 8 -0.001623219 -0.006534610 0.017249567 + 14 8 -0.001575854 0.000558187 0.013308683 + 15 6 -0.003419863 -0.001343182 0.006291003 + 16 6 0.001076662 0.006385274 0.000109267 + 17 6 -0.001011955 -0.003012069 -0.000759680 + 18 6 -0.000122786 -0.000254172 -0.000541936 + 19 6 -0.000387091 -0.000188900 0.000698465 + 20 6 0.000141909 0.000217098 -0.000519096 + 21 1 -0.000055942 -0.000138685 -0.000305351 + 22 6 0.000108030 0.000298769 0.000411305 + 23 1 -0.000073927 -0.000120896 0.000313837 + 24 6 0.000479902 -0.000076244 0.000008076 + 25 1 0.000061082 0.000021498 -0.000160334 + 26 1 0.000035440 0.000047365 0.000186490 + 27 1 0.000156097 -0.000150840 0.000006102 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.036114001 RMS 0.005217706 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.020294076 RMS 0.003447738 + Search for a local minimum. + Step number 5 out of a maximum of 162 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 1 3 5 4 + DE= 5.26D-03 DEPred=-7.59D-04 R=-6.93D+00 + Trust test=-6.93D+00 RLast= 3.34D-01 DXMaxT set to 7.50D-02 + ITU= -1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00230 0.00307 0.00543 0.01650 0.01692 + Eigenvalues --- 0.01698 0.01964 0.02115 0.02166 0.02170 + Eigenvalues --- 0.02198 0.02201 0.02209 0.02215 0.02217 + Eigenvalues --- 0.02221 0.02223 0.02232 0.02235 0.02236 + Eigenvalues --- 0.02256 0.02278 0.03529 0.04213 0.04591 + Eigenvalues --- 0.12014 0.13036 0.13682 0.15890 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16002 0.16044 0.21998 0.22000 0.22002 + Eigenvalues --- 0.22225 0.22944 0.23635 0.24542 0.25000 + Eigenvalues --- 0.25017 0.25202 0.28072 0.30357 0.35509 + Eigenvalues --- 0.35534 0.35542 0.35546 0.35546 0.35550 + Eigenvalues --- 0.35566 0.35574 0.35668 0.39786 0.41011 + Eigenvalues --- 0.42190 0.42743 0.43150 0.45981 0.46185 + Eigenvalues --- 0.46738 0.47077 0.47325 0.47353 0.47815 + Eigenvalues --- 0.48398 0.55876 0.86670 1.00284 1.36496 + RFO step: Lambda=-1.73904729D-03 EMin= 2.29998854D-03 + Quartic linear search produced a step of -0.89062. + Maximum step size ( 0.075) exceeded in Quadratic search. + -- Step size scaled by 0.395 + Iteration 1 RMS(Cart)= 0.14164839 RMS(Int)= 0.00519027 + Iteration 2 RMS(Cart)= 0.01266417 RMS(Int)= 0.00036005 + Iteration 3 RMS(Cart)= 0.00005291 RMS(Int)= 0.00035826 + Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00035826 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62795 0.00036 -0.00041 0.00123 0.00082 2.62876 + R2 2.62999 -0.00073 -0.00100 0.00052 -0.00048 2.62951 + R3 2.04877 -0.00011 -0.00021 0.00002 -0.00019 2.04858 + R4 2.62257 0.00028 -0.00126 0.00111 -0.00016 2.62242 + R5 2.04876 -0.00019 -0.00022 -0.00003 -0.00025 2.04851 + R6 2.63735 -0.00194 -0.00035 -0.00171 -0.00206 2.63529 + R7 2.04781 -0.00004 0.00001 0.00007 0.00007 2.04789 + R8 2.62519 -0.00148 0.00148 -0.00509 -0.00361 2.62158 + R9 2.85839 0.00284 0.00564 -0.00257 0.00307 2.86146 + R10 2.61415 0.00005 0.00043 -0.00108 -0.00065 2.61351 + R11 4.02775 0.00020 0.00314 -0.00152 0.00162 4.02937 + R12 2.04683 0.00006 -0.00069 0.00073 0.00005 2.04687 + R13 3.85166 0.00317 0.02464 -0.00430 0.02034 3.87200 + R14 2.41315 0.00497 0.01127 -0.00147 0.00981 2.42296 + R15 2.32501 -0.00376 -0.01181 0.00222 -0.00959 2.31542 + R16 2.28381 0.00021 0.00008 0.00031 0.00040 2.28420 + R17 2.70337 -0.00024 -0.00035 0.00023 -0.00012 2.70324 + R18 2.64781 -0.00090 -0.00084 -0.00017 -0.00101 2.64680 + R19 2.64780 -0.00079 -0.00083 -0.00017 -0.00100 2.64680 + R20 2.62357 -0.00043 -0.00062 -0.00001 -0.00062 2.62295 + R21 2.04915 -0.00029 -0.00040 -0.00004 -0.00044 2.04871 + R22 2.62357 -0.00039 -0.00062 0.00000 -0.00062 2.62295 + R23 2.04915 -0.00028 -0.00040 -0.00004 -0.00044 2.04871 + R24 2.63207 -0.00078 -0.00081 -0.00022 -0.00103 2.63104 + R25 2.04918 -0.00016 -0.00033 0.00002 -0.00031 2.04887 + R26 2.63208 -0.00080 -0.00082 -0.00021 -0.00103 2.63105 + R27 2.04918 -0.00017 -0.00033 0.00002 -0.00031 2.04887 + R28 2.04974 -0.00019 -0.00037 0.00002 -0.00035 2.04940 + A1 2.10449 -0.00076 0.00093 -0.00132 -0.00039 2.10410 + A2 2.09984 0.00047 -0.00095 0.00081 -0.00014 2.09970 + A3 2.07885 0.00029 0.00002 0.00051 0.00054 2.07938 + A4 2.09521 0.00031 0.00221 -0.00102 0.00119 2.09640 + A5 2.09332 -0.00005 -0.00130 0.00065 -0.00065 2.09267 + A6 2.09466 -0.00027 -0.00091 0.00038 -0.00054 2.09412 + A7 2.10502 0.00022 -0.00172 0.00032 -0.00140 2.10362 + A8 2.11059 0.00030 0.00798 -0.00413 0.00385 2.11444 + A9 2.06757 -0.00052 -0.00625 0.00381 -0.00244 2.06513 + A10 2.05484 -0.00059 -0.00095 0.00081 -0.00013 2.05471 + A11 2.12151 -0.00085 -0.00788 0.00614 -0.00174 2.11977 + A12 2.10683 0.00144 0.00883 -0.00695 0.00188 2.10871 + A13 2.14713 0.00129 0.00279 0.00060 0.00340 2.15052 + A14 2.01331 -0.00107 -0.00800 0.00074 -0.00727 2.00604 + A15 2.12275 -0.00022 0.00521 -0.00134 0.00387 2.12662 + A16 2.05968 -0.00048 -0.00326 0.00061 -0.00265 2.05703 + A17 2.09997 0.00028 0.00454 -0.00126 0.00328 2.10325 + A18 2.12353 0.00020 -0.00128 0.00065 -0.00063 2.12291 + A19 1.63119 -0.00242 -0.00169 -0.00924 -0.01093 1.62026 + A20 1.97871 0.00532 0.00253 0.00309 0.00797 1.98667 + A21 2.09058 0.00087 0.00893 -0.00232 0.00895 2.09953 + A22 2.18628 0.00141 0.01276 -0.00452 0.01058 2.19686 + A23 2.09506 -0.00025 0.00082 -0.00023 0.00061 2.09568 + A24 2.09499 0.00048 0.00088 -0.00014 0.00075 2.09574 + A25 2.09314 -0.00023 -0.00174 0.00036 -0.00138 2.09176 + A26 2.09086 0.00016 0.00119 -0.00026 0.00092 2.09179 + A27 2.08950 -0.00022 -0.00212 0.00085 -0.00128 2.08822 + A28 2.10283 0.00007 0.00093 -0.00059 0.00035 2.10318 + A29 2.09084 0.00018 0.00121 -0.00028 0.00093 2.09177 + A30 2.08950 -0.00021 -0.00213 0.00086 -0.00127 2.08823 + A31 2.10285 0.00003 0.00091 -0.00058 0.00034 2.10319 + A32 2.09716 0.00002 -0.00008 0.00005 -0.00003 2.09713 + A33 2.08875 0.00003 0.00033 -0.00009 0.00023 2.08898 + A34 2.09728 -0.00005 -0.00025 0.00004 -0.00020 2.09707 + A35 2.09718 -0.00004 -0.00010 0.00006 -0.00004 2.09714 + A36 2.08873 0.00010 0.00035 -0.00010 0.00025 2.08898 + A37 2.09728 -0.00006 -0.00025 0.00003 -0.00021 2.09706 + A38 2.09719 -0.00009 -0.00047 0.00006 -0.00041 2.09679 + A39 2.09299 0.00005 0.00024 -0.00004 0.00020 2.09320 + A40 2.09300 0.00004 0.00023 -0.00003 0.00020 2.09320 + A41 3.25327 -0.00080 0.01471 -0.01768 -0.00298 3.25029 + A42 3.03919 0.00593 -0.00198 0.07039 0.06838 3.10757 + A43 3.14437 -0.00245 -0.00273 0.00055 -0.00217 3.14219 + A44 3.14613 -0.00118 -0.00490 0.00196 -0.00295 3.14319 + D1 0.00132 -0.00089 -0.00133 -0.00024 -0.00156 -0.00024 + D2 -3.14148 -0.00013 -0.00011 -0.00002 -0.00013 3.14158 + D3 -3.14111 -0.00036 -0.00051 -0.00013 -0.00064 3.14143 + D4 -0.00073 0.00040 0.00071 0.00008 0.00080 0.00007 + D5 0.00020 -0.00012 -0.00021 -0.00001 -0.00022 -0.00002 + D6 3.13984 0.00113 0.00177 0.00024 0.00201 -3.14134 + D7 -3.14056 -0.00065 -0.00103 -0.00011 -0.00114 3.14149 + D8 -0.00092 0.00060 0.00096 0.00014 0.00110 0.00018 + D9 -0.00079 0.00042 0.00079 0.00011 0.00091 0.00011 + D10 3.13935 0.00140 0.00224 0.00043 0.00267 -3.14116 + D11 -3.14118 -0.00034 -0.00043 -0.00011 -0.00053 3.14147 + D12 -0.00103 0.00064 0.00102 0.00021 0.00123 0.00020 + D13 -0.00122 0.00104 0.00125 0.00024 0.00149 0.00027 + D14 3.13746 0.00260 0.00419 0.00115 0.00536 -3.14037 + D15 -3.14140 0.00008 -0.00016 -0.00006 -0.00023 3.14156 + D16 -0.00272 0.00165 0.00278 0.00084 0.00363 0.00091 + D17 0.00285 -0.00213 -0.00290 -0.00050 -0.00340 -0.00056 + D18 -3.13746 -0.00277 -0.00406 -0.00076 -0.00483 3.14089 + D19 -3.13585 -0.00368 -0.00582 -0.00142 -0.00724 3.14009 + D20 0.00702 -0.00432 -0.00699 -0.00168 -0.00866 -0.00164 + D21 -2.99949 -0.02029 -0.14191 0.00412 -0.13778 -3.13727 + D22 -0.09519 0.01201 0.09574 -0.01227 0.08345 -0.01175 + D23 0.13910 -0.01869 -0.13888 0.00507 -0.13379 0.00530 + D24 3.04339 0.01362 0.09877 -0.01133 0.08743 3.13082 + D25 -0.00234 0.00168 0.00239 0.00039 0.00278 0.00043 + D26 3.14123 0.00041 0.00038 0.00014 0.00052 -3.14144 + D27 3.13789 0.00236 0.00362 0.00066 0.00429 -3.14101 + D28 -0.00173 0.00109 0.00161 0.00041 0.00203 0.00030 + D29 -3.02024 -0.00959 -0.11704 -0.03060 -0.14764 3.11531 + D30 0.12262 -0.01023 -0.11819 -0.03085 -0.14904 -0.02642 + D31 -1.55555 -0.00176 -0.00991 -0.01704 -0.02699 -1.58254 + D32 1.56012 0.00145 0.00540 0.01619 0.02163 1.58175 + D33 -3.14123 -0.00081 0.00750 -0.01247 -0.00497 3.13698 + D34 0.00055 -0.00075 0.00387 -0.00796 -0.00410 -0.00355 + D35 0.00070 0.00020 -0.00214 0.00175 -0.00039 0.00031 + D36 -3.14071 0.00026 -0.00578 0.00626 0.00048 -3.14022 + D37 3.14116 0.00084 -0.00740 0.01243 0.00503 -3.13699 + D38 -0.00052 0.00073 -0.00397 0.00801 0.00405 0.00353 + D39 -0.00078 -0.00017 0.00225 -0.00179 0.00045 -0.00032 + D40 3.14073 -0.00028 0.00567 -0.00620 -0.00053 3.14020 + D41 -0.00023 -0.00008 0.00047 -0.00019 0.00028 0.00005 + D42 -3.14137 -0.00003 -0.00220 0.00264 0.00044 -3.14093 + D43 3.14118 -0.00014 0.00413 -0.00473 -0.00060 3.14057 + D44 0.00003 -0.00009 0.00146 -0.00190 -0.00044 -0.00041 + D45 0.00038 0.00002 -0.00068 0.00027 -0.00041 -0.00003 + D46 3.14151 -0.00002 0.00214 -0.00268 -0.00054 3.14097 + D47 -3.14113 0.00014 -0.00413 0.00471 0.00059 -3.14054 + D48 0.00000 0.00009 -0.00131 0.00176 0.00045 0.00045 + D49 -0.00017 -0.00006 0.00111 -0.00134 -0.00023 -0.00040 + D50 -3.14032 0.00000 -0.00202 0.00172 -0.00031 -3.14063 + D51 3.14097 -0.00012 0.00379 -0.00418 -0.00039 3.14058 + D52 0.00082 -0.00006 0.00066 -0.00112 -0.00047 0.00035 + D53 0.00010 0.00009 -0.00101 0.00130 0.00029 0.00039 + D54 3.14024 0.00003 0.00213 -0.00176 0.00037 3.14062 + D55 -3.14103 0.00013 -0.00384 0.00426 0.00043 -3.14060 + D56 -0.00088 0.00007 -0.00070 0.00121 0.00051 -0.00038 + Item Value Threshold Converged? + Maximum Force 0.020294 0.000450 NO + RMS Force 0.003448 0.000300 NO + Maximum Displacement 0.651209 0.001800 NO + RMS Displacement 0.146426 0.001200 NO + Predicted change in Energy=-6.421973D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.398059 3.051908 -0.026861 + 2 6 0 2.781896 3.190637 0.002439 + 3 6 0 3.594192 2.065649 0.021210 + 4 6 0 3.035241 0.788076 0.010831 + 5 6 0 1.651817 0.689068 -0.018979 + 6 6 0 0.813783 1.789092 -0.037953 + 7 1 0 0.760613 3.928627 -0.041432 + 8 1 0 3.225795 4.179573 0.010825 + 9 1 0 4.674007 2.154252 0.044499 + 10 1 0 -0.263821 1.681989 -0.061009 + 11 53 0 0.893214 -1.303616 -0.034068 + 12 6 0 3.901604 -0.453622 0.032481 + 13 8 0 3.236516 -1.549660 0.014323 + 14 8 0 5.122809 -0.355026 0.047374 + 15 6 0 -1.055395 -0.670291 -0.022761 + 16 6 0 -2.238676 -0.423583 -0.015530 + 17 6 0 -3.628278 -0.084154 -0.004983 + 18 6 0 -4.303083 0.073369 1.212216 + 19 6 0 -4.315732 0.097225 -1.211740 + 20 6 0 -5.650101 0.408140 1.217089 + 21 1 0 -3.767450 -0.066553 2.144344 + 22 6 0 -5.662700 0.431876 -1.195942 + 23 1 0 -3.789873 -0.024248 -2.151982 + 24 6 0 -6.330639 0.587303 0.015741 + 25 1 0 -6.169752 0.530031 2.160819 + 26 1 0 -6.192179 0.572236 -2.131609 + 27 1 0 -7.382875 0.849713 0.023821 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.391082 0.000000 + 3 C 2.407907 1.387724 0.000000 + 4 C 2.794051 2.415897 1.394535 0.000000 + 5 C 2.376440 2.745066 2.381053 1.387283 0.000000 + 6 C 1.391476 2.416491 2.794756 2.437066 1.383009 + 7 H 1.084060 2.152241 3.391723 3.878109 3.359984 + 8 H 2.147944 1.084025 2.145809 3.396846 3.829089 + 9 H 3.397457 2.157765 1.083694 2.133806 3.359231 + 10 H 2.153994 3.399476 3.877915 3.418779 2.158084 + 11 I 4.384690 4.875117 4.318598 2.994239 2.132251 + 12 C 4.308131 3.812515 2.537982 1.514221 2.523872 + 13 O 4.955406 4.762062 3.632965 2.346387 2.743042 + 14 O 5.048413 4.248956 2.863044 2.380328 3.625234 + 15 C 4.458051 5.443547 5.394994 4.342955 3.029334 + 16 C 5.030408 6.186199 6.341922 5.411377 4.046472 + 17 C 5.924477 7.198239 7.535676 6.720381 5.336428 + 18 C 6.550575 7.834401 8.231320 7.470282 6.111935 + 19 C 6.540757 7.837076 8.243892 7.483899 6.114294 + 20 C 7.629776 8.961932 9.467545 8.776933 7.411125 + 21 H 6.412598 7.621744 7.952846 7.180451 5.883824 + 22 C 7.621393 8.964267 9.478435 8.788478 7.413065 + 23 H 6.394804 7.626609 7.975892 7.205540 5.888166 + 24 C 8.112266 9.477121 10.034331 9.368032 7.983179 + 25 H 8.271492 9.584855 10.112896 9.456264 8.121192 + 26 H 8.257751 9.588754 10.131040 9.475331 8.124353 + 27 H 9.053013 10.430866 11.044208 10.418307 9.036222 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.140198 0.000000 + 8 H 3.396259 2.478473 0.000000 + 9 H 3.878334 4.297726 2.490055 0.000000 + 10 H 1.083159 2.469257 4.291911 4.961483 0.000000 + 11 I 3.093731 5.233928 5.958885 5.124200 3.202077 + 12 C 3.816984 5.392160 4.682272 2.719882 4.681916 + 13 O 4.125486 6.012057 5.729243 3.973192 4.764619 + 14 O 4.813755 6.114436 4.915545 2.549100 5.759945 + 15 C 3.089113 4.944520 6.469226 6.388162 2.482191 + 16 C 3.770138 5.285654 7.144941 7.377942 2.887136 + 17 C 4.821000 5.946941 8.072047 8.598887 3.800259 + 18 C 5.539760 6.486576 8.659576 9.288799 4.530386 + 19 C 5.527396 6.466725 8.662266 9.307250 4.500404 + 20 C 6.727848 7.421250 9.719069 10.536179 5.680513 + 21 H 5.403104 6.422027 8.454997 8.977724 4.494040 + 22 C 6.717723 7.403993 9.721464 10.552383 5.656743 + 23 H 5.380610 6.386435 8.459872 9.011529 4.440321 + 24 C 7.244994 7.839232 10.209302 11.115682 6.165266 + 25 H 7.428970 8.026850 10.306209 11.167096 6.414324 + 26 H 7.412667 7.998469 10.310244 11.194294 6.376861 + 27 H 8.250543 8.706341 11.118994 12.127270 7.168041 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.126872 0.000000 + 13 O 2.356681 1.282174 0.000000 + 14 O 4.335428 1.225270 2.233012 0.000000 + 15 C 2.048976 4.962039 4.381229 6.186640 0.000000 + 16 C 3.253234 6.140541 5.589872 7.362073 1.208748 + 17 C 4.683142 7.539034 7.019507 8.755435 2.638863 + 18 C 5.518225 8.305804 7.804788 9.507251 3.553263 + 19 C 5.521085 8.329233 7.826360 9.532888 3.554229 + 20 C 6.878260 9.663384 9.178866 10.863068 4.879709 + 21 H 5.291275 7.963930 7.469414 9.138775 3.523647 + 22 C 6.880544 9.683441 9.197134 10.885415 4.880408 + 23 H 5.296569 8.007187 7.509321 9.185994 3.525383 + 24 C 7.467402 10.285066 9.802911 11.492191 5.423211 + 25 H 7.620058 10.340678 9.869673 11.522670 5.689064 + 26 H 7.623732 10.374011 9.899886 11.560135 5.690137 + 27 H 8.551832 11.359499 10.887082 12.563602 6.507657 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.430496 0.000000 + 18 C 2.452774 1.400625 0.000000 + 19 C 2.452819 1.400625 2.424106 0.000000 + 20 C 3.721415 2.413210 1.388003 2.788622 0.000000 + 21 H 2.670146 2.153900 1.084132 3.404516 2.151629 + 22 C 3.721441 2.413202 2.788604 1.388007 2.413180 + 23 H 2.670226 2.153904 3.404518 1.084130 3.872731 + 24 C 4.215095 2.784607 2.409702 2.409717 1.392288 + 25 H 4.593391 3.395146 2.143092 3.872837 1.084215 + 26 H 4.593433 3.395140 3.872818 2.143093 3.396256 + 27 H 5.299587 3.869101 3.391182 3.391197 2.149740 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.872713 0.000000 + 23 H 4.296592 2.151637 0.000000 + 24 C 3.395351 1.392291 3.395366 0.000000 + 25 H 2.475326 3.396260 4.956945 2.151865 0.000000 + 26 H 4.956928 1.084215 2.475334 2.151863 4.292695 + 27 H 4.290391 2.149747 4.290407 1.084494 2.478029 + 26 27 + 26 H 0.000000 + 27 H 2.478030 0.000000 + Stoichiometry C15H9IO2 + Framework group C1[X(C15H9IO2)] + Deg. of freedom 75 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.394494 3.063072 -0.029525 + 2 6 0 2.777980 3.205494 -0.001401 + 3 6 0 3.593205 2.082690 0.020855 + 4 6 0 3.037569 0.803642 0.015179 + 5 6 0 1.654393 0.700940 -0.013592 + 6 6 0 0.813495 1.798713 -0.035951 + 7 1 0 0.754765 3.938078 -0.046809 + 8 1 0 3.219313 4.195602 0.003338 + 9 1 0 4.672798 2.174176 0.043293 + 10 1 0 -0.263838 1.688734 -0.058094 + 11 53 0 0.900962 -1.293747 -0.021402 + 12 6 0 3.907166 -0.435720 0.040690 + 13 8 0 3.244919 -1.533537 0.026662 + 14 8 0 5.128118 -0.333904 0.054627 + 15 6 0 -1.049280 -0.665447 -0.011306 + 16 6 0 -2.233194 -0.421788 -0.004334 + 17 6 0 -3.623668 -0.085933 0.005738 + 18 6 0 -4.298278 0.074051 1.222725 + 19 6 0 -4.312187 0.089481 -1.201293 + 20 6 0 -5.646158 0.405340 1.227116 + 21 1 0 -3.761823 -0.061251 2.155061 + 22 6 0 -5.660012 0.420687 -1.185975 + 23 1 0 -3.786479 -0.033881 -2.141373 + 24 6 0 -6.327753 0.578574 0.025499 + 25 1 0 -6.165658 0.529148 2.170681 + 26 1 0 -6.190316 0.556431 -2.121856 + 27 1 0 -7.380664 0.838278 0.033200 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6862561 0.1444128 0.1245388 + Basis read from rwf: (5D, 7F) + There are 512 symmetry adapted cartesian basis functions of A symmetry. + There are 490 symmetry adapted basis functions of A symmetry. + 490 basis functions, 777 primitive gaussians, 512 cartesian basis functions + 84 alpha electrons 84 beta electrons + nuclear repulsion energy 1773.1031024959 Hartrees. + NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1773.0879981420 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 27. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1773.0846900253 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 490 RedAO= T EigKep= 1.60D-06 NBF= 490 + NBsUse= 487 1.00D-06 EigRej= 6.24D-07 NBFU= 487 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999999 -0.000518 -0.000113 0.000848 Ang= -0.11 deg. + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999985 -0.005063 -0.000808 0.002068 Ang= -0.63 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 19845552. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2563. + Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1271 266. + Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2556. + Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1209 239. + Error on total polarization charges = 0.05151 + SCF Done: E(RwB97XD) = -7646.96555903 A.U. after 14 cycles + NFock= 14 Conv=0.69D-08 -V/T= 2.0005 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.08 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000452700 0.000039881 -0.000029817 + 2 6 0.000165557 0.000064131 -0.000016018 + 3 6 -0.000211541 -0.000903272 0.000012574 + 4 6 -0.000001421 0.000801085 0.000637340 + 5 6 0.000844186 0.000922499 0.000410801 + 6 6 -0.000052120 -0.000066102 -0.000055213 + 7 1 -0.000018996 -0.000061229 0.000012194 + 8 1 0.000035070 -0.000106138 -0.000000568 + 9 1 -0.000046439 0.000081550 0.000009938 + 10 1 0.000140999 0.000191966 0.000009860 + 11 53 0.001515397 -0.000702622 0.001185946 + 12 6 0.000510032 -0.000867729 -0.002624170 + 13 8 -0.001008470 -0.000104838 0.000214961 + 14 8 -0.000359953 0.000810500 0.001027857 + 15 6 -0.001645388 -0.000414882 -0.000898376 + 16 6 0.000345830 0.000731996 0.000099364 + 17 6 -0.000043687 -0.000153484 0.000011919 + 18 6 0.000092563 -0.000089783 -0.000160565 + 19 6 0.000087696 -0.000090770 0.000164393 + 20 6 -0.000029265 0.000021989 -0.000151781 + 21 1 -0.000055847 -0.000042093 -0.000093288 + 22 6 -0.000038527 0.000018663 0.000152794 + 23 1 -0.000054932 -0.000043426 0.000092038 + 24 6 0.000187157 0.000030681 -0.000004076 + 25 1 0.000022097 0.000000614 -0.000055889 + 26 1 0.000026217 -0.000000139 0.000049311 + 27 1 0.000046484 -0.000069045 -0.000001530 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002624170 RMS 0.000539490 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001701918 RMS 0.000439907 + Search for a local minimum. + Step number 6 out of a maximum of 162 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 1 3 5 4 + 6 + DE= -3.94D-04 DEPred=-6.42D-04 R= 6.13D-01 + TightC=F SS= 1.41D+00 RLast= 9.83D-02 DXNew= 1.2613D-01 2.9490D-01 + Trust test= 6.13D-01 RLast= 9.83D-02 DXMaxT set to 1.26D-01 + ITU= 1 -1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00230 0.00382 0.00563 0.01575 0.01690 + Eigenvalues --- 0.01716 0.01966 0.02114 0.02123 0.02170 + Eigenvalues --- 0.02198 0.02207 0.02211 0.02215 0.02217 + Eigenvalues --- 0.02221 0.02229 0.02232 0.02236 0.02246 + Eigenvalues --- 0.02267 0.02293 0.03851 0.04585 0.07544 + Eigenvalues --- 0.11952 0.12797 0.14597 0.15946 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16042 0.16084 0.21645 0.22000 0.22001 + Eigenvalues --- 0.22019 0.22836 0.23592 0.24555 0.25003 + Eigenvalues --- 0.25222 0.25397 0.30252 0.30347 0.35514 + Eigenvalues --- 0.35540 0.35542 0.35546 0.35546 0.35552 + Eigenvalues --- 0.35572 0.35574 0.35704 0.39365 0.41065 + Eigenvalues --- 0.42197 0.42736 0.43199 0.46080 0.46185 + Eigenvalues --- 0.46732 0.47229 0.47320 0.47325 0.47822 + Eigenvalues --- 0.48410 0.54880 0.85711 1.00494 1.50351 + RFO step: Lambda=-9.47578851D-04 EMin= 2.29980967D-03 + Quartic linear search produced a step of -0.06589. + Maximum step size ( 0.126) exceeded in Quadratic search. + -- Step size scaled by 0.927 + Iteration 1 RMS(Cart)= 0.16526017 RMS(Int)= 0.00692041 + Iteration 2 RMS(Cart)= 0.02823307 RMS(Int)= 0.00053776 + Iteration 3 RMS(Cart)= 0.00035000 RMS(Int)= 0.00051914 + Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00051914 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62876 0.00042 -0.00008 0.00250 0.00242 2.63118 + R2 2.62951 -0.00012 -0.00004 0.00190 0.00186 2.63137 + R3 2.04858 -0.00005 -0.00000 0.00027 0.00027 2.04885 + R4 2.62242 0.00014 -0.00008 0.00341 0.00333 2.62575 + R5 2.04851 -0.00009 0.00000 0.00014 0.00014 2.04865 + R6 2.63529 -0.00094 0.00011 -0.00278 -0.00268 2.63261 + R7 2.04789 -0.00004 -0.00000 -0.00000 -0.00001 2.04788 + R8 2.62158 -0.00136 0.00035 -0.00922 -0.00887 2.61271 + R9 2.86146 -0.00035 0.00022 -0.01172 -0.01151 2.84996 + R10 2.61351 -0.00003 0.00007 -0.00182 -0.00175 2.61176 + R11 4.02937 0.00049 0.00013 -0.00158 -0.00145 4.02792 + R12 2.04687 -0.00016 -0.00005 0.00163 0.00158 2.04845 + R13 3.87200 0.00103 0.00048 -0.03956 -0.03908 3.83293 + R14 2.42296 0.00062 0.00019 -0.01926 -0.01907 2.40389 + R15 2.31542 -0.00029 -0.00024 0.02154 0.02130 2.33672 + R16 2.28420 -0.00047 -0.00002 -0.00010 -0.00012 2.28408 + R17 2.70324 -0.00029 -0.00002 0.00036 0.00034 2.70358 + R18 2.64680 -0.00029 0.00000 0.00069 0.00072 2.64752 + R19 2.64680 -0.00029 0.00000 0.00069 0.00071 2.64751 + R20 2.62295 -0.00009 -0.00000 0.00086 0.00085 2.62380 + R21 2.04871 -0.00010 -0.00000 0.00040 0.00040 2.04911 + R22 2.62295 -0.00009 -0.00001 0.00088 0.00087 2.62382 + R23 2.04871 -0.00010 -0.00000 0.00039 0.00039 2.04910 + R24 2.63104 -0.00024 0.00001 0.00071 0.00070 2.63174 + R25 2.04887 -0.00006 -0.00000 0.00046 0.00045 2.04932 + R26 2.63105 -0.00024 0.00001 0.00072 0.00070 2.63175 + R27 2.04887 -0.00005 -0.00000 0.00045 0.00045 2.04932 + R28 2.04940 -0.00006 -0.00000 0.00050 0.00050 2.04990 + A1 2.10410 -0.00023 0.00009 -0.00392 -0.00382 2.10028 + A2 2.09970 0.00016 -0.00006 0.00310 0.00304 2.10274 + A3 2.07938 0.00006 -0.00003 0.00082 0.00078 2.08017 + A4 2.09640 0.00002 0.00009 -0.00495 -0.00486 2.09154 + A5 2.09267 0.00008 -0.00005 0.00335 0.00329 2.09596 + A6 2.09412 -0.00010 -0.00003 0.00160 0.00156 2.09568 + A7 2.10362 -0.00025 -0.00003 0.00385 0.00381 2.10743 + A8 2.11444 0.00005 0.00034 -0.01909 -0.01876 2.09568 + A9 2.06513 0.00020 -0.00030 0.01524 0.01494 2.08007 + A10 2.05471 0.00036 -0.00006 0.00230 0.00223 2.05693 + A11 2.11977 0.00106 -0.00047 0.01786 0.01738 2.13716 + A12 2.10871 -0.00142 0.00053 -0.02015 -0.01963 2.08908 + A13 2.15052 0.00044 -0.00002 -0.00389 -0.00392 2.14661 + A14 2.00604 -0.00170 -0.00011 0.01509 0.01498 2.02102 + A15 2.12662 0.00127 0.00013 -0.01120 -0.01106 2.11556 + A16 2.05703 -0.00035 -0.00007 0.00662 0.00655 2.06357 + A17 2.10325 -0.00001 0.00012 -0.01015 -0.01003 2.09322 + A18 2.12291 0.00035 -0.00005 0.00353 0.00348 2.12639 + A19 1.62026 0.00033 0.00060 -0.00679 -0.00619 1.61407 + A20 1.98667 -0.00066 -0.00034 0.01696 0.01326 1.99993 + A21 2.09953 -0.00060 0.00007 -0.00499 -0.00828 2.09125 + A22 2.19686 0.00128 0.00025 -0.00973 -0.01288 2.18398 + A23 2.09568 -0.00001 0.00002 -0.00185 -0.00202 2.09366 + A24 2.09574 -0.00001 0.00002 -0.00163 -0.00181 2.09393 + A25 2.09176 0.00002 -0.00004 0.00333 0.00322 2.09498 + A26 2.09179 -0.00000 0.00003 -0.00228 -0.00222 2.08957 + A27 2.08822 -0.00000 -0.00007 0.00454 0.00442 2.09264 + A28 2.10318 0.00001 0.00005 -0.00227 -0.00227 2.10091 + A29 2.09177 0.00001 0.00003 -0.00231 -0.00224 2.08953 + A30 2.08823 -0.00001 -0.00007 0.00454 0.00442 2.09265 + A31 2.10319 0.00000 0.00005 -0.00224 -0.00224 2.10095 + A32 2.09713 -0.00000 -0.00000 0.00020 0.00020 2.09733 + A33 2.08898 0.00001 0.00001 -0.00063 -0.00064 2.08835 + A34 2.09707 -0.00001 -0.00001 0.00043 0.00041 2.09748 + A35 2.09714 -0.00001 -0.00001 0.00022 0.00022 2.09736 + A36 2.08898 0.00001 0.00001 -0.00066 -0.00066 2.08832 + A37 2.09706 -0.00000 -0.00000 0.00043 0.00041 2.09748 + A38 2.09679 -0.00001 -0.00001 0.00083 0.00081 2.09759 + A39 2.09320 0.00000 0.00000 -0.00043 -0.00043 2.09277 + A40 2.09320 0.00000 0.00000 -0.00041 -0.00041 2.09279 + A41 3.25029 -0.00088 0.00128 -0.06149 -0.06029 3.19000 + A42 3.10757 0.00037 -0.00465 0.07548 0.07070 3.17827 + A43 3.14219 0.00032 -0.00006 0.00553 0.00547 3.14766 + A44 3.14319 0.00005 -0.00017 0.00631 0.00613 3.14932 + D1 -0.00024 0.00010 0.00000 0.00199 0.00200 0.00176 + D2 3.14158 0.00001 0.00000 -0.00001 -0.00001 3.14157 + D3 3.14143 0.00004 0.00000 0.00084 0.00086 -3.14090 + D4 0.00007 -0.00005 0.00000 -0.00116 -0.00116 -0.00109 + D5 -0.00002 0.00001 -0.00000 0.00043 0.00043 0.00041 + D6 -3.14134 -0.00013 -0.00000 -0.00249 -0.00249 3.13936 + D7 3.14149 0.00007 -0.00000 0.00157 0.00157 -3.14013 + D8 0.00018 -0.00007 -0.00000 -0.00135 -0.00135 -0.00117 + D9 0.00011 -0.00002 -0.00000 -0.00049 -0.00052 -0.00040 + D10 -3.14116 -0.00018 -0.00001 -0.00405 -0.00406 3.13796 + D11 3.14147 0.00007 0.00000 0.00151 0.00150 -3.14021 + D12 0.00020 -0.00009 -0.00001 -0.00205 -0.00205 -0.00185 + D13 0.00027 -0.00018 -0.00001 -0.00332 -0.00333 -0.00306 + D14 -3.14037 -0.00043 -0.00004 -0.01031 -0.01044 3.13237 + D15 3.14156 -0.00002 0.00000 0.00013 0.00018 -3.14145 + D16 0.00091 -0.00027 -0.00003 -0.00686 -0.00693 -0.00602 + D17 -0.00056 0.00030 0.00001 0.00596 0.00598 0.00543 + D18 3.14089 0.00032 0.00002 0.00573 0.00576 -3.13653 + D19 3.14009 0.00055 0.00005 0.01293 0.01291 -3.13018 + D20 -0.00164 0.00057 0.00005 0.01270 0.01269 0.01105 + D21 -3.13727 -0.00013 -0.00142 -0.03494 -0.03615 3.10977 + D22 -0.01175 0.00116 0.00158 0.10748 0.10885 0.09710 + D23 0.00530 -0.00039 -0.00146 -0.04216 -0.04340 -0.03810 + D24 3.13082 0.00090 0.00155 0.10026 0.10160 -3.05076 + D25 0.00043 -0.00022 -0.00001 -0.00453 -0.00456 -0.00412 + D26 -3.14144 -0.00008 -0.00001 -0.00158 -0.00158 3.14016 + D27 -3.14101 -0.00024 -0.00001 -0.00428 -0.00433 3.13785 + D28 0.00030 -0.00010 -0.00001 -0.00133 -0.00135 -0.00105 + D29 3.11531 0.00133 0.00107 0.21668 0.21775 -2.95013 + D30 -0.02642 0.00134 0.00108 0.21645 0.21753 0.19111 + D31 -1.58254 0.00011 0.00105 0.01069 0.01157 -1.57097 + D32 1.58175 -0.00003 -0.00103 0.00617 0.00531 1.58706 + D33 3.13698 -0.00007 0.00088 -0.02927 -0.02844 3.10855 + D34 -0.00355 -0.00004 0.00056 -0.01762 -0.01709 -0.02064 + D35 0.00031 -0.00007 -0.00013 0.00448 0.00438 0.00469 + D36 -3.14022 -0.00004 -0.00046 0.01613 0.01572 -3.12450 + D37 -3.13699 0.00006 -0.00088 0.02901 0.02818 -3.10881 + D38 0.00353 0.00005 -0.00056 0.01795 0.01742 0.02095 + D39 -0.00032 0.00006 0.00014 -0.00475 -0.00464 -0.00496 + D40 3.14020 0.00004 0.00045 -0.01580 -0.01540 3.12480 + D41 0.00005 0.00003 0.00002 -0.00070 -0.00069 -0.00064 + D42 -3.14093 0.00003 -0.00019 0.00728 0.00707 -3.13386 + D43 3.14057 -0.00000 0.00035 -0.01244 -0.01208 3.12849 + D44 -0.00041 0.00000 0.00014 -0.00447 -0.00432 -0.00473 + D45 -0.00003 -0.00002 -0.00002 0.00123 0.00121 0.00119 + D46 3.14097 -0.00002 0.00019 -0.00715 -0.00694 3.13403 + D47 -3.14054 0.00000 -0.00034 0.01237 0.01202 -3.12852 + D48 0.00045 -0.00000 -0.00013 0.00400 0.00386 0.00432 + D49 -0.00040 0.00002 0.00010 -0.00284 -0.00274 -0.00314 + D50 -3.14063 -0.00002 -0.00013 0.00484 0.00471 -3.13592 + D51 3.14058 0.00001 0.00031 -0.01085 -0.01054 3.13003 + D52 0.00035 -0.00002 0.00008 -0.00318 -0.00310 -0.00275 + D53 0.00039 -0.00002 -0.00009 0.00257 0.00247 0.00286 + D54 3.14062 0.00001 0.00013 -0.00510 -0.00497 3.13564 + D55 -3.14060 -0.00002 -0.00031 0.01098 0.01067 -3.12993 + D56 -0.00038 0.00002 -0.00009 0.00331 0.00323 0.00285 + Item Value Threshold Converged? + Maximum Force 0.001702 0.000450 NO + RMS Force 0.000440 0.000300 NO + Maximum Displacement 0.907002 0.001800 NO + RMS Displacement 0.186887 0.001200 NO + Predicted change in Energy=-5.297344D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.347106 3.020525 0.201613 + 2 6 0 2.715741 3.186219 0.006529 + 3 6 0 3.534780 2.071870 -0.127907 + 4 6 0 3.002729 0.785682 -0.069394 + 5 6 0 1.640450 0.658593 0.129596 + 6 6 0 0.795184 1.743679 0.264783 + 7 1 0 0.698314 3.882746 0.307151 + 8 1 0 3.141183 4.182167 -0.042038 + 9 1 0 4.600021 2.196419 -0.283253 + 10 1 0 -0.270897 1.622252 0.418956 + 11 53 0 0.898184 -1.337518 0.217921 + 12 6 0 3.853944 -0.449867 -0.222081 + 13 8 0 3.220091 -1.546795 -0.107320 + 14 8 0 5.083210 -0.343485 -0.303429 + 15 6 0 -1.030723 -0.718349 0.118230 + 16 6 0 -2.197013 -0.405452 0.065499 + 17 6 0 -3.590582 -0.086247 0.011618 + 18 6 0 -4.296455 0.167460 1.194915 + 19 6 0 -4.237667 0.016840 -1.226711 + 20 6 0 -5.639247 0.515385 1.134375 + 21 1 0 -3.789465 0.102562 2.151235 + 22 6 0 -5.580860 0.365235 -1.274625 + 23 1 0 -3.685320 -0.164739 -2.141988 + 24 6 0 -6.282174 0.612692 -0.097156 + 25 1 0 -6.182693 0.718560 2.050578 + 26 1 0 -6.078823 0.451597 -2.234112 + 27 1 0 -7.330025 0.889982 -0.139822 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.392363 0.000000 + 3 C 2.407166 1.389487 0.000000 + 4 C 2.794469 2.418824 1.393119 0.000000 + 5 C 2.381168 2.749598 2.377423 1.382589 0.000000 + 6 C 1.392460 2.415814 2.786987 2.429544 1.382086 + 7 H 1.084202 2.155351 3.393242 3.878650 3.363675 + 8 H 2.151160 1.084099 2.148406 3.399416 3.833696 + 9 H 3.390531 2.148066 1.083690 2.141789 3.360716 + 10 H 2.149498 3.396483 3.870968 3.413937 2.160004 + 11 I 4.381134 4.879795 4.323789 3.003271 2.131483 + 12 C 4.302020 3.816922 2.543598 1.508132 2.500383 + 13 O 4.946102 4.761171 3.632380 2.342889 2.723073 + 14 O 5.052732 4.261431 2.874436 2.378695 3.611684 + 15 C 4.431727 5.412404 5.356278 4.308834 3.005207 + 16 C 4.931189 6.085945 6.247237 5.336133 3.982766 + 17 C 5.836857 7.104842 7.446322 6.651209 5.285112 + 18 C 6.401282 7.726323 8.167305 7.433624 6.051691 + 19 C 6.500148 7.740525 8.114274 7.372505 6.066603 + 20 C 7.480301 8.843710 9.390355 8.729597 7.350108 + 21 H 6.220924 7.511751 7.919421 7.178561 5.820668 + 22 C 7.564824 8.856235 9.344648 8.677981 7.362419 + 23 H 6.400288 7.537813 7.822326 7.066041 5.848230 + 24 C 8.005801 9.359288 9.924854 9.286556 7.926002 + 25 H 8.087990 9.457780 10.050200 9.427129 8.055764 + 26 H 8.226577 9.478554 9.974103 9.341959 8.075713 + 27 H 8.941386 10.305898 10.928905 10.333520 8.977502 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.141678 0.000000 + 8 H 3.397657 2.485799 0.000000 + 9 H 3.870672 4.291340 2.475800 0.000000 + 10 H 1.083994 2.462052 4.290451 4.954656 0.000000 + 11 I 3.083273 5.224850 5.963685 5.142323 3.188636 + 12 C 3.795352 5.386059 4.690009 2.750128 4.660357 + 13 O 4.104369 6.000921 5.729877 3.993346 4.744136 + 14 O 4.802737 6.120551 4.931665 2.585535 5.749124 + 15 C 3.068712 4.918875 6.437821 6.353136 2.479150 + 16 C 3.689406 5.179763 7.039470 7.286359 2.818942 + 17 C 4.758957 5.851057 7.971129 8.507849 3.755689 + 18 C 5.410583 6.288019 8.542037 9.243860 4.350132 + 19 C 5.525949 6.454600 8.555748 9.151252 4.584847 + 20 C 6.608086 7.224132 9.587762 10.472734 5.527762 + 21 H 5.222162 6.150658 8.335916 8.983009 4.206016 + 22 C 6.702524 7.369051 9.600118 10.391650 5.713494 + 23 H 5.432267 6.449547 8.361012 8.813446 4.627099 + 24 C 7.176290 7.719063 10.076897 10.998409 6.117273 + 25 H 7.275349 7.771734 10.164166 11.130936 6.199046 + 26 H 7.427377 8.010017 10.184834 10.994906 6.491625 + 27 H 8.179946 8.579664 10.976986 12.002222 7.118969 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.117378 0.000000 + 13 O 2.353897 1.272082 0.000000 + 14 O 4.332938 1.236539 2.226573 0.000000 + 15 C 2.028297 4.903863 4.336659 6.139910 0.000000 + 16 C 3.236081 6.057950 5.538731 7.289828 1.208684 + 17 C 4.664468 7.457065 6.966535 8.683323 2.638901 + 18 C 5.495794 8.295661 7.818756 9.512319 3.550903 + 19 C 5.504381 8.167085 7.701697 9.373421 3.554413 + 20 C 6.856467 9.638069 9.180537 10.852466 4.877821 + 21 H 5.271203 8.022438 7.546875 9.216761 3.523870 + 22 C 6.863313 9.528262 9.081585 10.731630 4.880363 + 23 H 5.287067 7.785104 7.330392 8.960991 3.530148 + 24 C 7.447156 10.192426 9.744564 11.407400 5.421789 + 25 H 7.597690 10.356847 9.909626 11.558107 5.686956 + 26 H 7.608680 10.174516 9.746107 11.355645 5.690834 + 27 H 8.531890 11.264241 10.827921 12.475440 6.506498 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.430675 0.000000 + 18 C 2.451829 1.401005 0.000000 + 19 C 2.452021 1.401001 2.427017 0.000000 + 20 C 3.720136 2.412379 1.388455 2.790645 0.000000 + 21 H 2.672877 2.157119 1.084343 3.408628 2.150842 + 22 C 3.720257 2.412356 2.790598 1.388467 2.414381 + 23 H 2.673200 2.157117 3.408630 1.084339 3.874913 + 24 C 4.213267 2.782987 2.410551 2.410590 1.392656 + 25 H 4.592339 3.394717 2.143306 3.875068 1.084454 + 26 H 4.592515 3.394690 3.875021 2.143298 3.397646 + 27 H 5.297935 3.867737 3.392064 3.392106 2.150030 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.874869 0.000000 + 23 H 4.302796 2.150875 0.000000 + 24 C 3.395452 1.392664 3.395496 0.000000 + 25 H 2.473282 3.397649 4.959304 2.152641 0.000000 + 26 H 4.959259 1.084454 2.473300 2.152646 4.294254 + 27 H 4.290050 2.150050 4.290102 1.084758 2.478630 + 26 27 + 26 H 0.000000 + 27 H 2.478656 0.000000 + Stoichiometry C15H9IO2 + Framework group C1[X(C15H9IO2)] + Deg. of freedom 75 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.324097 3.048455 0.201693 + 2 6 0 2.691529 3.229376 0.011765 + 3 6 0 3.520507 2.124657 -0.140109 + 4 6 0 2.999655 0.833065 -0.104263 + 5 6 0 1.638236 0.690733 0.090234 + 6 6 0 0.783286 1.765951 0.242320 + 7 1 0 0.667612 3.903066 0.320699 + 8 1 0 3.108303 4.229680 -0.019226 + 9 1 0 4.584856 2.261118 -0.291516 + 10 1 0 -0.281928 1.632625 0.392605 + 11 53 0 0.913350 -1.312993 0.143522 + 12 6 0 3.861899 -0.392240 -0.276381 + 13 8 0 3.237503 -1.496448 -0.181267 + 14 8 0 5.090310 -0.273763 -0.353829 + 15 6 0 -1.020751 -0.709096 0.051042 + 16 6 0 -2.189654 -0.405550 0.001630 + 17 6 0 -3.585881 -0.097662 -0.049211 + 18 6 0 -4.295784 0.129802 1.137006 + 19 6 0 -4.231923 0.020718 -1.286717 + 20 6 0 -5.641477 0.466961 1.080079 + 21 1 0 -3.789728 0.053155 2.092952 + 22 6 0 -5.578041 0.358129 -1.331014 + 23 1 0 -3.676588 -0.140510 -2.203995 + 24 6 0 -6.283322 0.579483 -0.150720 + 25 1 0 -6.188102 0.649842 1.998663 + 26 1 0 -6.075253 0.456370 -2.289746 + 27 1 0 -7.333494 0.848293 -0.190469 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6725583 0.1467264 0.1263269 + Basis read from rwf: (5D, 7F) + There are 512 symmetry adapted cartesian basis functions of A symmetry. + There are 490 symmetry adapted basis functions of A symmetry. + 490 basis functions, 777 primitive gaussians, 512 cartesian basis functions + 84 alpha electrons 84 beta electrons + nuclear repulsion energy 1778.0802351634 Hartrees. + NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1778.0650428099 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 27. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1778.0617246845 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 490 RedAO= T EigKep= 1.69D-06 NBF= 490 + NBsUse= 487 1.00D-06 EigRej= 6.99D-07 NBFU= 487 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999975 0.006471 0.000926 -0.002768 Ang= 0.81 deg. + ExpMin= 4.38D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 20186508. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2588. + Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2558 2050. + Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2588. + Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2590 2588. + Error on total polarization charges = 0.05145 + SCF Done: E(RwB97XD) = -7646.96186427 A.U. after 17 cycles + NFock= 17 Conv=0.45D-08 -V/T= 2.0004 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.08 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000906456 -0.000931783 -0.000079289 + 2 6 -0.001338089 -0.002314914 0.000360067 + 3 6 0.001212970 0.003096315 -0.000347078 + 4 6 -0.000682559 -0.000865446 -0.005107747 + 5 6 -0.004179685 0.003174023 -0.002430630 + 6 6 -0.002132721 0.002922910 0.001308377 + 7 1 0.000071277 -0.000181444 -0.000046336 + 8 1 0.000070555 -0.000303018 0.000000258 + 9 1 0.000178476 -0.001790329 -0.000167503 + 10 1 0.000824531 -0.000272913 -0.000135686 + 11 53 0.004952629 -0.002057840 -0.008705055 + 12 6 0.024105796 0.004096786 0.018419928 + 13 8 -0.004430073 -0.006965618 -0.001240769 + 14 8 -0.011511127 0.001251252 -0.007430240 + 15 6 -0.008054545 0.003744678 0.006120446 + 16 6 -0.001149456 -0.005605787 0.000273451 + 17 6 0.001968225 0.003795279 -0.000907221 + 18 6 -0.000713525 0.000439306 -0.000704707 + 19 6 -0.000945036 0.000488286 0.000739142 + 20 6 0.000072826 -0.000345023 -0.000275358 + 21 1 0.000169626 -0.000384184 -0.000471298 + 22 6 0.000070319 -0.000255174 0.000242097 + 23 1 0.000146042 -0.000317849 0.000518348 + 24 6 0.000282791 0.000236551 -0.000001844 + 25 1 -0.000030849 -0.000265601 -0.000202342 + 26 1 -0.000060986 -0.000238520 0.000262928 + 27 1 0.000196133 -0.000149941 0.000008059 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.024105796 RMS 0.004407172 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.010848444 RMS 0.002836934 + Search for a local minimum. + Step number 7 out of a maximum of 162 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 1 3 5 4 + 7 6 + DE= 3.69D-03 DEPred=-5.30D-04 R=-6.97D+00 + Trust test=-6.97D+00 RLast= 3.72D-01 DXMaxT set to 6.31D-02 + ITU= -1 1 -1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00230 0.00473 0.01488 0.01543 0.01693 + Eigenvalues --- 0.01875 0.01964 0.02113 0.02167 0.02170 + Eigenvalues --- 0.02198 0.02209 0.02212 0.02215 0.02217 + Eigenvalues --- 0.02223 0.02232 0.02235 0.02236 0.02248 + Eigenvalues --- 0.02273 0.03698 0.04463 0.06956 0.07989 + Eigenvalues --- 0.11703 0.12734 0.14594 0.15864 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16031 0.16045 0.21647 0.22000 0.22001 + Eigenvalues --- 0.22025 0.22820 0.23582 0.24571 0.24984 + Eigenvalues --- 0.25085 0.25429 0.30315 0.31044 0.35514 + Eigenvalues --- 0.35539 0.35542 0.35546 0.35546 0.35551 + Eigenvalues --- 0.35570 0.35574 0.35705 0.38931 0.41042 + Eigenvalues --- 0.42190 0.42748 0.43155 0.46061 0.46184 + Eigenvalues --- 0.46726 0.47193 0.47300 0.47325 0.47829 + Eigenvalues --- 0.48416 0.55269 0.85708 1.00476 1.54400 + RFO step: Lambda=-7.77247468D-05 EMin= 2.29947596D-03 + Quartic linear search produced a step of -0.90574. + Iteration 1 RMS(Cart)= 0.15076186 RMS(Int)= 0.00524356 + Iteration 2 RMS(Cart)= 0.01300133 RMS(Int)= 0.00005943 + Iteration 3 RMS(Cart)= 0.00006270 RMS(Int)= 0.00005435 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005435 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63118 -0.00098 -0.00219 0.00055 -0.00164 2.62955 + R2 2.63137 -0.00161 -0.00168 -0.00059 -0.00228 2.62909 + R3 2.04885 -0.00020 -0.00024 -0.00018 -0.00042 2.04842 + R4 2.62575 -0.00133 -0.00302 -0.00016 -0.00318 2.62257 + R5 2.04865 -0.00025 -0.00013 -0.00029 -0.00042 2.04823 + R6 2.63261 -0.00020 0.00242 -0.00182 0.00060 2.63322 + R7 2.04788 -0.00001 0.00001 -0.00009 -0.00008 2.04780 + R8 2.61271 0.00746 0.00803 -0.00110 0.00693 2.61965 + R9 2.84996 0.00496 0.01042 0.00143 0.01185 2.86181 + R10 2.61176 0.00153 0.00158 0.00027 0.00185 2.61362 + R11 4.02792 0.00175 0.00131 0.00631 0.00763 4.03555 + R12 2.04845 -0.00080 -0.00143 -0.00066 -0.00209 2.04637 + R13 3.83293 0.00777 0.03539 0.01277 0.04816 3.88109 + R14 2.40389 0.00811 0.01727 0.00365 0.02092 2.42481 + R15 2.33672 -0.01085 -0.01929 -0.00318 -0.02247 2.31425 + R16 2.28408 -0.00063 0.00011 -0.00040 -0.00029 2.28379 + R17 2.70358 -0.00041 -0.00031 -0.00069 -0.00100 2.70259 + R18 2.64752 -0.00081 -0.00065 -0.00081 -0.00146 2.64606 + R19 2.64751 -0.00074 -0.00064 -0.00081 -0.00145 2.64606 + R20 2.62380 -0.00039 -0.00077 -0.00033 -0.00110 2.62270 + R21 2.04911 -0.00032 -0.00036 -0.00037 -0.00073 2.04838 + R22 2.62382 -0.00037 -0.00079 -0.00033 -0.00112 2.62271 + R23 2.04910 -0.00031 -0.00036 -0.00037 -0.00072 2.04838 + R24 2.63174 -0.00067 -0.00063 -0.00067 -0.00129 2.63045 + R25 2.04932 -0.00021 -0.00041 -0.00022 -0.00063 2.04869 + R26 2.63175 -0.00068 -0.00064 -0.00068 -0.00131 2.63044 + R27 2.04932 -0.00022 -0.00041 -0.00022 -0.00063 2.04869 + R28 2.04990 -0.00023 -0.00045 -0.00024 -0.00069 2.04920 + A1 2.10028 0.00063 0.00346 -0.00053 0.00293 2.10321 + A2 2.10274 -0.00026 -0.00276 0.00045 -0.00231 2.10043 + A3 2.08017 -0.00037 -0.00071 0.00008 -0.00063 2.07954 + A4 2.09154 0.00170 0.00440 0.00074 0.00514 2.09668 + A5 2.09596 -0.00066 -0.00298 0.00014 -0.00284 2.09312 + A6 2.09568 -0.00104 -0.00142 -0.00088 -0.00230 2.09338 + A7 2.10743 0.00046 -0.00345 -0.00038 -0.00383 2.10359 + A8 2.09568 0.00163 0.01699 0.00119 0.01818 2.11386 + A9 2.08007 -0.00209 -0.01353 -0.00081 -0.01434 2.06573 + A10 2.05693 -0.00206 -0.00202 -0.00014 -0.00216 2.05478 + A11 2.13716 -0.00773 -0.01575 -0.00209 -0.01784 2.11932 + A12 2.08908 0.00980 0.01778 0.00223 0.02001 2.10909 + A13 2.14661 -0.00026 0.00355 0.00127 0.00482 2.15142 + A14 2.02102 0.00166 -0.01357 -0.00363 -0.01720 2.00383 + A15 2.11556 -0.00139 0.01002 0.00236 0.01238 2.12794 + A16 2.06357 -0.00046 -0.00593 -0.00096 -0.00689 2.05668 + A17 2.09322 0.00061 0.00908 -0.00004 0.00905 2.10227 + A18 2.12639 -0.00015 -0.00315 0.00100 -0.00215 2.12424 + A19 1.61407 0.00575 0.00561 0.00239 0.00800 1.62207 + A20 1.99993 0.00159 -0.01201 -0.00127 -0.01294 1.98699 + A21 2.09125 -0.00200 0.00750 -0.00314 0.00470 2.09595 + A22 2.18398 0.00170 0.01167 0.00426 0.01627 2.20025 + A23 2.09366 0.00008 0.00183 0.00012 0.00194 2.09560 + A24 2.09393 0.00061 0.00164 0.00032 0.00195 2.09589 + A25 2.09498 -0.00065 -0.00292 -0.00038 -0.00330 2.09168 + A26 2.08957 0.00046 0.00201 0.00028 0.00228 2.09185 + A27 2.09264 -0.00070 -0.00400 -0.00050 -0.00450 2.08814 + A28 2.10091 0.00025 0.00206 0.00023 0.00228 2.10319 + A29 2.08953 0.00048 0.00203 0.00032 0.00235 2.09187 + A30 2.09265 -0.00070 -0.00400 -0.00052 -0.00452 2.08812 + A31 2.10095 0.00022 0.00203 0.00021 0.00224 2.10319 + A32 2.09733 -0.00002 -0.00018 -0.00001 -0.00020 2.09713 + A33 2.08835 0.00010 0.00058 0.00012 0.00070 2.08905 + A34 2.09748 -0.00007 -0.00037 -0.00011 -0.00048 2.09700 + A35 2.09736 -0.00006 -0.00020 -0.00005 -0.00025 2.09711 + A36 2.08832 0.00015 0.00060 0.00013 0.00074 2.08905 + A37 2.09748 -0.00009 -0.00037 -0.00008 -0.00045 2.09702 + A38 2.09759 -0.00020 -0.00073 -0.00014 -0.00087 2.09672 + A39 2.09277 0.00011 0.00039 0.00008 0.00046 2.09323 + A40 2.09279 0.00010 0.00037 0.00008 0.00044 2.09323 + A41 3.19000 0.00045 0.05460 -0.01698 0.03758 3.22758 + A42 3.17827 -0.00477 -0.06403 0.00216 -0.06195 3.11633 + A43 3.14766 -0.00282 -0.00495 -0.00067 -0.00563 3.14204 + A44 3.14932 -0.00162 -0.00555 -0.00707 -0.01263 3.13669 + D1 0.00176 -0.00085 -0.00182 -0.00011 -0.00193 -0.00017 + D2 3.14157 -0.00013 0.00001 -0.00016 -0.00015 3.14142 + D3 -3.14090 -0.00036 -0.00077 -0.00006 -0.00083 3.14145 + D4 -0.00109 0.00035 0.00105 -0.00011 0.00095 -0.00014 + D5 0.00041 -0.00010 -0.00039 0.00004 -0.00035 0.00006 + D6 3.13936 0.00105 0.00225 0.00024 0.00249 -3.14133 + D7 -3.14013 -0.00059 -0.00142 -0.00001 -0.00143 -3.14156 + D8 -0.00117 0.00057 0.00122 0.00018 0.00141 0.00023 + D9 -0.00040 0.00015 0.00047 -0.00010 0.00036 -0.00004 + D10 3.13796 0.00143 0.00368 -0.00006 0.00363 3.14158 + D11 -3.14021 -0.00057 -0.00136 -0.00006 -0.00142 3.14156 + D12 -0.00185 0.00071 0.00185 -0.00001 0.00184 -0.00000 + D13 -0.00306 0.00148 0.00302 0.00038 0.00340 0.00034 + D14 3.13237 0.00342 0.00946 -0.00025 0.00921 3.14158 + D15 -3.14145 0.00020 -0.00016 0.00033 0.00017 -3.14128 + D16 -0.00602 0.00215 0.00628 -0.00030 0.00598 -0.00004 + D17 0.00543 -0.00252 -0.00542 -0.00046 -0.00588 -0.00046 + D18 -3.13653 -0.00275 -0.00522 -0.00092 -0.00614 3.14052 + D19 -3.13018 -0.00435 -0.01170 0.00017 -0.01152 3.14148 + D20 0.01105 -0.00458 -0.01150 -0.00029 -0.01178 -0.00073 + D21 3.10977 0.00114 0.03274 -0.00256 0.03019 3.13995 + D22 0.09710 -0.00930 -0.09859 -0.00168 -0.10027 -0.00317 + D23 -0.03810 0.00308 0.03931 -0.00321 0.03610 -0.00200 + D24 -3.05076 -0.00736 -0.09202 -0.00234 -0.09436 3.13806 + D25 -0.00412 0.00185 0.00413 0.00025 0.00438 0.00026 + D26 3.14016 0.00067 0.00143 0.00006 0.00149 -3.14153 + D27 3.13785 0.00209 0.00392 0.00074 0.00467 -3.14067 + D28 -0.00105 0.00091 0.00122 0.00055 0.00177 0.00072 + D29 -2.95013 -0.00959 -0.19723 0.01019 -0.18704 -3.13716 + D30 0.19111 -0.00981 -0.19703 0.00974 -0.18729 0.00382 + D31 -1.57097 0.00098 -0.01048 0.00905 -0.00152 -1.57250 + D32 1.58706 -0.00126 -0.00481 0.00383 -0.00088 1.58617 + D33 3.10855 0.00114 0.02576 -0.00073 0.02500 3.13355 + D34 -0.02064 0.00077 0.01548 -0.00101 0.01445 -0.00619 + D35 0.00469 -0.00035 -0.00396 -0.00266 -0.00661 -0.00192 + D36 -3.12450 -0.00071 -0.01424 -0.00294 -0.01716 3.14152 + D37 -3.10881 -0.00110 -0.02552 0.00070 -0.02480 -3.13362 + D38 0.02095 -0.00079 -0.01578 0.00108 -0.01467 0.00628 + D39 -0.00496 0.00038 0.00420 0.00263 0.00681 0.00185 + D40 3.12480 0.00068 0.01394 0.00301 0.01694 -3.14144 + D41 -0.00064 0.00005 0.00063 0.00076 0.00138 0.00074 + D42 -3.13386 -0.00016 -0.00641 0.00033 -0.00608 -3.13994 + D43 3.12849 0.00041 0.01094 0.00103 0.01197 3.14046 + D44 -0.00473 0.00020 0.00391 0.00061 0.00452 -0.00021 + D45 0.00119 -0.00011 -0.00110 -0.00069 -0.00179 -0.00060 + D46 3.13403 0.00012 0.00629 -0.00025 0.00604 3.14007 + D47 -3.12852 -0.00041 -0.01089 -0.00107 -0.01196 -3.14048 + D48 0.00432 -0.00018 -0.00350 -0.00063 -0.00413 0.00019 + D49 -0.00314 0.00021 0.00248 0.00118 0.00366 0.00052 + D50 -3.13592 -0.00013 -0.00426 -0.00114 -0.00540 -3.14132 + D51 3.13003 0.00042 0.00955 0.00161 0.01116 3.14119 + D52 -0.00275 0.00008 0.00281 -0.00072 0.00209 -0.00066 + D53 0.00286 -0.00018 -0.00224 -0.00121 -0.00345 -0.00059 + D54 3.13564 0.00016 0.00450 0.00111 0.00561 3.14126 + D55 -3.12993 -0.00041 -0.00967 -0.00166 -0.01132 -3.14125 + D56 0.00285 -0.00007 -0.00292 0.00066 -0.00226 0.00059 + Item Value Threshold Converged? + Maximum Force 0.010848 0.000450 NO + RMS Force 0.002837 0.000300 NO + Maximum Displacement 0.759290 0.001800 NO + RMS Displacement 0.153825 0.001200 NO + Predicted change in Energy=-2.645637D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.382039 3.044574 0.013272 + 2 6 0 2.765957 3.189428 0.006298 + 3 6 0 3.583742 2.068194 -0.001841 + 4 6 0 3.031076 0.789043 -0.003077 + 5 6 0 1.648853 0.683570 0.003650 + 6 6 0 0.804419 1.778895 0.011968 + 7 1 0 0.740011 3.917939 0.019770 + 8 1 0 3.205982 4.179966 0.007222 + 9 1 0 4.663267 2.162470 -0.007351 + 10 1 0 -0.272681 1.667183 0.017157 + 11 53 0 0.902790 -1.317384 -0.000977 + 12 6 0 3.904112 -0.448355 -0.011915 + 13 8 0 3.244232 -1.548827 -0.010055 + 14 8 0 5.123844 -0.339129 -0.021535 + 15 6 0 -1.055829 -0.699460 0.002730 + 16 6 0 -2.235326 -0.436169 0.005099 + 17 6 0 -3.622794 -0.089414 0.001463 + 18 6 0 -4.304148 0.090547 1.211430 + 19 6 0 -4.301256 0.078138 -1.211908 + 20 6 0 -5.648210 0.436391 1.202646 + 21 1 0 -3.775728 -0.040054 2.148810 + 22 6 0 -5.645356 0.423960 -1.209898 + 23 1 0 -3.770611 -0.062126 -2.146628 + 24 6 0 -6.319373 0.603577 -0.005317 + 25 1 0 -6.172807 0.576583 2.140974 + 26 1 0 -6.167726 0.554408 -2.150871 + 27 1 0 -7.369485 0.874064 -0.007953 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.391496 0.000000 + 3 C 2.408536 1.387806 0.000000 + 4 C 2.794103 2.415000 1.393438 0.000000 + 5 C 2.376052 2.743584 2.379288 1.386258 0.000000 + 6 C 1.391255 2.416044 2.794373 2.436808 1.383067 + 7 H 1.083978 2.152990 3.392466 3.878078 3.359672 + 8 H 2.148468 1.083876 2.145312 3.395446 3.827460 + 9 H 3.397791 2.157455 1.083647 2.133159 3.357671 + 10 H 2.152980 3.398628 3.877264 3.418531 2.158697 + 11 I 4.388230 4.876761 4.318523 2.994435 2.135520 + 12 C 4.308368 3.811718 2.536879 1.514405 2.523428 + 13 O 4.956576 4.762361 3.632930 2.347578 2.743905 + 14 O 5.044974 4.243951 2.857885 2.377560 3.622445 + 15 C 4.467785 5.452477 5.402365 4.349536 3.037774 + 16 C 5.020056 6.177199 6.335095 5.407051 4.042358 + 17 C 5.905114 7.181014 7.522596 6.711609 5.328017 + 18 C 6.518787 7.812924 8.222039 7.467827 6.103165 + 19 C 6.526918 7.817267 8.221787 7.465237 6.103108 + 20 C 7.592208 8.933570 9.452117 8.769728 7.399041 + 21 H 6.377933 7.603523 7.951844 7.186836 5.878046 + 22 C 7.599213 8.937401 9.451939 8.767564 7.399025 + 23 H 6.392695 7.611466 7.951408 7.182078 5.877954 + 24 C 8.079019 9.446162 10.010834 9.352288 7.968632 + 25 H 8.227624 9.554334 10.099842 9.452701 8.109129 + 26 H 8.239137 9.560722 10.099555 9.449128 8.109102 + 27 H 9.016693 10.396553 11.018130 10.400910 9.020357 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.140028 0.000000 + 8 H 3.395978 2.479884 0.000000 + 9 H 3.877913 4.298178 2.488811 0.000000 + 10 H 1.082890 2.468087 4.291302 4.960795 0.000000 + 11 I 3.097868 5.237894 5.960337 5.123535 3.207756 + 12 C 3.816976 5.392314 4.680716 2.718960 4.682088 + 13 O 4.126367 6.013114 5.728947 3.973336 4.765725 + 14 O 4.810881 6.110836 4.909301 2.543685 5.757540 + 15 C 3.098846 4.954361 6.478567 6.395216 2.492895 + 16 C 3.761197 5.273623 7.135582 7.371815 2.876839 + 17 C 4.805299 5.923958 8.053559 8.586609 3.782741 + 18 C 5.512412 6.443021 8.635711 9.284008 4.490522 + 19 C 5.518910 6.455655 8.641174 9.282137 4.501675 + 20 C 6.697496 7.370871 9.687110 10.524732 5.640615 + 21 H 5.371445 6.371062 8.434408 8.984252 4.441840 + 22 C 6.702865 7.381929 9.692014 10.523128 5.649504 + 23 H 5.383288 6.393739 8.444362 8.980847 4.461836 + 24 C 7.220116 7.798751 10.174629 11.092724 6.139563 + 25 H 7.393234 7.965628 10.271268 11.160234 6.364864 + 26 H 7.401894 7.983849 10.279515 11.157550 6.378884 + 27 H 8.223857 8.661979 11.080150 12.101533 7.141029 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.124622 0.000000 + 13 O 2.352870 1.283155 0.000000 + 14 O 4.332979 1.224651 2.235273 0.000000 + 15 C 2.053785 4.966314 4.383162 6.190217 0.000000 + 16 C 3.259501 6.139473 5.591403 7.359858 1.208529 + 17 C 4.689224 7.535471 7.020403 8.750232 2.638459 + 18 C 5.528508 8.316400 7.820333 9.517975 3.554806 + 19 C 5.522312 8.309347 7.811905 9.509133 3.551451 + 20 C 6.887672 9.669787 9.191695 10.869094 4.880566 + 21 H 5.304874 7.988454 7.497795 9.165273 3.526802 + 22 C 6.882731 9.663769 9.184567 10.861408 4.878145 + 23 H 5.293408 7.975433 7.482194 9.148993 3.520792 + 24 C 7.473269 10.277463 9.802826 11.481993 5.422441 + 25 H 7.631457 10.355179 9.890648 11.538167 5.690680 + 26 H 7.623506 10.345171 9.878847 11.525278 5.686974 + 27 H 8.557630 11.350894 10.886753 12.552103 6.506793 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.430147 0.000000 + 18 C 2.452078 1.400232 0.000000 + 19 C 2.452282 1.400234 2.423372 0.000000 + 20 C 3.720653 2.412803 1.387872 2.787956 0.000000 + 21 H 2.669315 2.153352 1.083958 3.403612 2.151375 + 22 C 3.720799 2.412821 2.787981 1.387876 2.412578 + 23 H 2.669632 2.153344 3.403605 1.083956 3.871890 + 24 C 4.214335 2.784209 2.409317 2.409303 1.391972 + 25 H 4.592536 3.394647 2.142935 3.872075 1.084120 + 26 H 4.592735 3.394661 3.872100 2.142940 3.395570 + 27 H 5.298724 3.868601 3.390736 3.390727 2.149394 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.871916 0.000000 + 23 H 4.295497 2.151374 0.000000 + 24 C 3.394798 1.391969 3.394784 0.000000 + 25 H 2.475134 3.395562 4.956009 2.151459 0.000000 + 26 H 4.956036 1.084120 2.475135 2.151468 4.291905 + 27 H 4.289793 2.149392 4.289787 1.084392 2.477584 + 26 27 + 26 H 0.000000 + 27 H 2.477600 0.000000 + Stoichiometry C15H9IO2 + Framework group C1[X(C15H9IO2)] + Deg. of freedom 75 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.369457 3.062808 0.003394 + 2 6 0 2.752713 3.213860 -0.003463 + 3 6 0 3.575538 2.096295 -0.006908 + 4 6 0 3.028632 0.814674 -0.003510 + 5 6 0 1.646894 0.703008 0.002950 + 6 6 0 0.797537 1.794546 0.006660 + 7 1 0 0.723504 3.933292 0.006233 + 8 1 0 3.188276 4.206364 -0.006121 + 9 1 0 4.654630 2.195407 -0.012255 + 10 1 0 -0.279052 1.678008 0.011755 + 11 53 0 0.909843 -1.301286 0.005630 + 12 6 0 3.907230 -0.418806 -0.007182 + 13 8 0 3.252306 -1.522222 -0.001425 + 14 8 0 5.126463 -0.304130 -0.016628 + 15 6 0 -1.051538 -0.692173 0.006018 + 16 6 0 -2.232208 -0.434186 0.006806 + 17 6 0 -3.621220 -0.093695 0.001167 + 18 6 0 -4.303985 0.087831 1.210105 + 19 6 0 -4.299820 0.066153 -1.213166 + 20 6 0 -5.649585 0.427586 1.199342 + 21 1 0 -3.775455 -0.036800 2.148235 + 22 6 0 -5.645462 0.405928 -1.213134 + 23 1 0 -3.768079 -0.075301 -2.147084 + 24 6 0 -6.320885 0.587122 -0.009578 + 25 1 0 -6.175279 0.569009 2.136872 + 26 1 0 -6.167940 0.530418 -2.154853 + 27 1 0 -7.372203 0.852868 -0.013760 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6830508 0.1447110 0.1246396 + Basis read from rwf: (5D, 7F) + There are 512 symmetry adapted cartesian basis functions of A symmetry. + There are 490 symmetry adapted basis functions of A symmetry. + 490 basis functions, 777 primitive gaussians, 512 cartesian basis functions + 84 alpha electrons 84 beta electrons + nuclear repulsion energy 1772.9991146958 Hartrees. + NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1772.9839960394 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 27. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1772.9807067943 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 490 RedAO= T EigKep= 1.60D-06 NBF= 490 + NBsUse= 487 1.00D-06 EigRej= 6.40D-07 NBFU= 487 + Defaulting to unpruned grid for atomic number 53. + Lowest energy guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999997 0.002171 0.000215 -0.001111 Ang= 0.28 deg. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999988 -0.004483 -0.000702 0.001659 Ang= -0.55 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 19860987. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2558. + Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1167 318. + Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2548. + Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2569 2501. + Error on total polarization charges = 0.05154 + SCF Done: E(RwB97XD) = -7646.96564351 A.U. after 13 cycles + NFock= 13 Conv=0.38D-08 -V/T= 2.0005 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.06 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000131320 0.000029518 0.000013599 + 2 6 -0.000059911 0.000024585 0.000001544 + 3 6 0.000008924 0.000133289 0.000015057 + 4 6 0.000029723 -0.000216057 0.000041694 + 5 6 -0.000337847 0.000290897 -0.000043690 + 6 6 -0.000141888 -0.000314459 -0.000021794 + 7 1 -0.000007400 -0.000002629 -0.000003628 + 8 1 0.000016159 0.000017451 0.000001016 + 9 1 -0.000018468 0.000062472 0.000002149 + 10 1 -0.000032770 -0.000005919 -0.000003422 + 11 53 0.000135843 0.000315577 -0.000022290 + 12 6 -0.000511997 -0.000511059 -0.000228669 + 13 8 0.000089107 0.000575235 0.000083438 + 14 8 0.000170525 -0.000137276 0.000113751 + 15 6 0.000330494 -0.000230525 0.000184348 + 16 6 0.000236770 0.000005184 -0.000320598 + 17 6 -0.000001013 -0.000014939 0.000189774 + 18 6 0.000012558 0.000056247 0.000034877 + 19 6 0.000073844 0.000033983 -0.000058707 + 20 6 -0.000040202 0.000000047 0.000053180 + 21 1 -0.000000538 -0.000021225 0.000021333 + 22 6 -0.000016974 -0.000018810 -0.000045328 + 23 1 0.000007230 -0.000018331 -0.000027172 + 24 6 -0.000050120 -0.000024529 0.000013813 + 25 1 -0.000009954 -0.000018732 0.000019048 + 26 1 -0.000003513 -0.000016930 -0.000013034 + 27 1 -0.000009903 0.000006936 -0.000000289 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000575235 RMS 0.000154633 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000914465 RMS 0.000207343 + Search for a local minimum. + Step number 8 out of a maximum of 162 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 1 3 5 4 + 7 6 8 + DE= -8.45D-05 DEPred=-2.65D-05 R= 3.19D+00 + TightC=F SS= 1.41D+00 RLast= 5.54D-02 DXNew= 1.0607D-01 1.6631D-01 + Trust test= 3.19D+00 RLast= 5.54D-02 DXMaxT set to 1.06D-01 + ITU= 1 -1 1 -1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00230 0.00485 0.01514 0.01522 0.01754 + Eigenvalues --- 0.01887 0.01969 0.02103 0.02170 0.02179 + Eigenvalues --- 0.02198 0.02210 0.02212 0.02215 0.02217 + Eigenvalues --- 0.02223 0.02232 0.02236 0.02236 0.02249 + Eigenvalues --- 0.02273 0.02924 0.04493 0.07602 0.07878 + Eigenvalues --- 0.12637 0.12971 0.15246 0.15982 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 + Eigenvalues --- 0.16042 0.16115 0.21999 0.22000 0.22026 + Eigenvalues --- 0.22492 0.22910 0.23639 0.24532 0.24987 + Eigenvalues --- 0.25272 0.25617 0.30460 0.31772 0.35518 + Eigenvalues --- 0.35540 0.35545 0.35546 0.35546 0.35554 + Eigenvalues --- 0.35574 0.35584 0.35761 0.39806 0.41078 + Eigenvalues --- 0.42201 0.42734 0.43240 0.46176 0.46196 + Eigenvalues --- 0.46737 0.47274 0.47315 0.47335 0.47869 + Eigenvalues --- 0.48507 0.55467 0.86124 1.00457 1.56642 + RFO step: Lambda=-2.97184190D-05 EMin= 2.30064861D-03 + Quartic linear search produced a step of -0.01711. + Iteration 1 RMS(Cart)= 0.03553542 RMS(Int)= 0.00015020 + Iteration 2 RMS(Cart)= 0.00045395 RMS(Int)= 0.00000160 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000160 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62955 0.00011 -0.00001 0.00031 0.00029 2.62984 + R2 2.62909 0.00015 0.00001 0.00011 0.00012 2.62921 + R3 2.04842 -0.00001 0.00000 -0.00006 -0.00005 2.04837 + R4 2.62257 0.00007 -0.00000 0.00014 0.00014 2.62271 + R5 2.04823 0.00002 0.00000 -0.00003 -0.00003 2.04820 + R6 2.63322 0.00009 0.00004 -0.00029 -0.00026 2.63296 + R7 2.04780 -0.00001 0.00000 -0.00006 -0.00006 2.04774 + R8 2.61965 -0.00039 0.00003 -0.00049 -0.00046 2.61919 + R9 2.86181 -0.00006 -0.00001 0.00004 0.00003 2.86184 + R10 2.61362 -0.00027 -0.00000 -0.00043 -0.00043 2.61319 + R11 4.03555 -0.00039 -0.00011 -0.00042 -0.00052 4.03502 + R12 2.04637 0.00003 0.00001 -0.00007 -0.00007 2.04630 + R13 3.88109 -0.00052 -0.00016 -0.00134 -0.00150 3.87959 + R14 2.42481 -0.00053 -0.00003 -0.00105 -0.00109 2.42373 + R15 2.31425 0.00015 0.00002 0.00056 0.00058 2.31483 + R16 2.28379 -0.00016 0.00001 -0.00028 -0.00027 2.28352 + R17 2.70259 0.00007 0.00001 0.00002 0.00003 2.70261 + R18 2.64606 0.00010 0.00001 0.00006 0.00008 2.64613 + R19 2.64606 0.00006 0.00001 -0.00002 -0.00001 2.64605 + R20 2.62270 0.00007 0.00000 0.00014 0.00014 2.62284 + R21 2.04838 0.00002 0.00001 -0.00002 -0.00001 2.04837 + R22 2.62271 0.00006 0.00000 0.00012 0.00013 2.62283 + R23 2.04838 0.00003 0.00001 0.00001 0.00001 2.04839 + R24 2.63045 0.00006 0.00001 0.00001 0.00002 2.63046 + R25 2.04869 0.00002 0.00000 0.00003 0.00004 2.04873 + R26 2.63044 0.00008 0.00001 0.00006 0.00007 2.63051 + R27 2.04869 0.00001 0.00000 0.00001 0.00001 2.04870 + R28 2.04920 0.00002 0.00000 0.00001 0.00002 2.04922 + A1 2.10321 0.00006 0.00002 -0.00007 -0.00006 2.10316 + A2 2.10043 -0.00002 -0.00001 0.00016 0.00015 2.10058 + A3 2.07954 -0.00003 -0.00000 -0.00009 -0.00009 2.07944 + A4 2.09668 0.00003 -0.00000 0.00012 0.00011 2.09680 + A5 2.09312 0.00001 -0.00001 0.00029 0.00028 2.09340 + A6 2.09338 -0.00004 0.00001 -0.00041 -0.00040 2.09299 + A7 2.10359 -0.00020 0.00000 -0.00009 -0.00009 2.10351 + A8 2.11386 0.00005 0.00001 -0.00106 -0.00105 2.11282 + A9 2.06573 0.00015 -0.00001 0.00114 0.00113 2.06686 + A10 2.05478 0.00002 -0.00000 -0.00036 -0.00036 2.05441 + A11 2.11932 0.00086 0.00001 0.00125 0.00126 2.12058 + A12 2.10909 -0.00087 -0.00001 -0.00089 -0.00089 2.10819 + A13 2.15142 0.00038 -0.00002 0.00101 0.00099 2.15241 + A14 2.00383 -0.00091 0.00004 -0.00097 -0.00094 2.00289 + A15 2.12794 0.00053 -0.00002 -0.00003 -0.00006 2.12788 + A16 2.05668 -0.00029 0.00001 -0.00060 -0.00060 2.05608 + A17 2.10227 0.00015 0.00002 -0.00029 -0.00027 2.10200 + A18 2.12424 0.00014 -0.00002 0.00089 0.00087 2.12511 + A19 1.62207 -0.00071 -0.00003 -0.00260 -0.00263 1.61944 + A20 1.98699 -0.00048 -0.00001 0.00012 0.00012 1.98710 + A21 2.09595 0.00044 0.00006 -0.00005 0.00001 2.09596 + A22 2.20025 0.00005 -0.00006 -0.00007 -0.00013 2.20012 + A23 2.09560 0.00008 0.00000 0.00023 0.00023 2.09583 + A24 2.09589 -0.00008 -0.00000 -0.00034 -0.00035 2.09554 + A25 2.09168 -0.00000 0.00000 0.00010 0.00010 2.09178 + A26 2.09185 0.00001 -0.00000 -0.00002 -0.00002 2.09184 + A27 2.08814 0.00001 0.00000 0.00017 0.00017 2.08831 + A28 2.10319 -0.00001 -0.00000 -0.00016 -0.00016 2.10304 + A29 2.09187 -0.00001 -0.00000 -0.00011 -0.00011 2.09176 + A30 2.08812 0.00001 0.00000 0.00020 0.00020 2.08833 + A31 2.10319 -0.00000 -0.00000 -0.00010 -0.00010 2.10309 + A32 2.09713 -0.00001 -0.00000 -0.00006 -0.00006 2.09708 + A33 2.08905 0.00001 -0.00000 0.00001 0.00001 2.08906 + A34 2.09700 0.00001 0.00000 0.00004 0.00004 2.09704 + A35 2.09711 0.00001 0.00000 0.00005 0.00005 2.09716 + A36 2.08905 -0.00001 -0.00000 -0.00005 -0.00005 2.08900 + A37 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 + A38 2.09672 0.00001 0.00000 0.00003 0.00003 2.09675 + A39 2.09323 -0.00000 -0.00000 -0.00001 -0.00001 2.09322 + A40 2.09323 -0.00000 -0.00000 -0.00002 -0.00002 2.09322 + A41 3.22758 -0.00052 0.00039 -0.02227 -0.02188 3.20569 + A42 3.11633 -0.00016 -0.00015 -0.00069 -0.00085 3.11548 + A43 3.14204 0.00004 0.00000 0.00121 0.00122 3.14325 + A44 3.13669 0.00033 0.00011 0.01823 0.01834 3.15503 + D1 -0.00017 -0.00000 -0.00000 0.00024 0.00024 0.00007 + D2 3.14142 0.00000 0.00000 0.00026 0.00026 -3.14150 + D3 3.14145 -0.00000 -0.00000 -0.00013 -0.00013 3.14132 + D4 -0.00014 0.00000 0.00000 -0.00011 -0.00011 -0.00025 + D5 0.00006 -0.00000 -0.00000 -0.00015 -0.00015 -0.00009 + D6 -3.14133 -0.00001 -0.00000 -0.00075 -0.00075 3.14110 + D7 -3.14156 0.00000 -0.00000 0.00022 0.00022 -3.14134 + D8 0.00023 -0.00000 -0.00000 -0.00039 -0.00039 -0.00016 + D9 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00005 + D10 3.14158 0.00001 0.00001 -0.00002 -0.00002 3.14157 + D11 3.14156 -0.00000 -0.00000 0.00006 0.00006 -3.14157 + D12 -0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00005 + D13 0.00034 -0.00000 -0.00000 -0.00047 -0.00047 -0.00014 + D14 3.14158 0.00002 0.00002 0.00014 0.00016 -3.14145 + D15 -3.14128 -0.00001 -0.00001 -0.00037 -0.00038 3.14152 + D16 -0.00004 0.00002 0.00002 0.00024 0.00026 0.00022 + D17 -0.00046 -0.00000 -0.00000 0.00058 0.00058 0.00012 + D18 3.14052 0.00003 0.00001 0.00229 0.00229 -3.14038 + D19 3.14148 -0.00003 -0.00002 -0.00003 -0.00005 3.14143 + D20 -0.00073 0.00000 -0.00002 0.00168 0.00166 0.00093 + D21 3.13995 -0.00010 0.00010 0.00499 0.00509 -3.13814 + D22 -0.00317 0.00010 -0.00015 0.00834 0.00819 0.00502 + D23 -0.00200 -0.00008 0.00012 0.00562 0.00574 0.00375 + D24 3.13806 0.00013 -0.00012 0.00897 0.00884 -3.13628 + D25 0.00026 0.00000 0.00000 -0.00027 -0.00027 -0.00001 + D26 -3.14153 0.00001 0.00000 0.00034 0.00035 -3.14119 + D27 -3.14067 -0.00003 -0.00001 -0.00210 -0.00210 3.14041 + D28 0.00072 -0.00003 -0.00001 -0.00148 -0.00149 -0.00077 + D29 -3.13716 -0.00013 -0.00053 -0.00594 -0.00646 3.13956 + D30 0.00382 -0.00010 -0.00052 -0.00426 -0.00477 -0.00096 + D31 -1.57250 0.00017 -0.00017 0.00822 0.00804 -1.56445 + D32 1.58617 -0.00018 -0.00008 -0.00645 -0.00652 1.57965 + D33 3.13355 0.00002 0.00006 -0.00305 -0.00300 3.13055 + D34 -0.00619 0.00002 0.00005 -0.00294 -0.00289 -0.00909 + D35 -0.00192 -0.00002 0.00004 -0.00013 -0.00009 -0.00201 + D36 3.14152 -0.00002 0.00002 -0.00001 0.00001 3.14154 + D37 -3.13362 -0.00002 -0.00006 0.00301 0.00295 -3.13066 + D38 0.00628 -0.00002 -0.00005 0.00280 0.00276 0.00903 + D39 0.00185 0.00002 -0.00004 0.00009 0.00005 0.00190 + D40 -3.14144 0.00002 -0.00003 -0.00012 -0.00015 -3.14159 + D41 0.00074 0.00001 -0.00001 -0.00004 -0.00005 0.00068 + D42 -3.13994 0.00000 -0.00002 0.00020 0.00018 -3.13976 + D43 3.14046 0.00001 0.00000 -0.00016 -0.00016 3.14031 + D44 -0.00021 0.00001 -0.00000 0.00008 0.00008 -0.00014 + D45 -0.00060 -0.00000 0.00001 0.00013 0.00014 -0.00046 + D46 3.14007 -0.00000 0.00002 -0.00029 -0.00028 3.13979 + D47 -3.14048 -0.00001 -0.00000 0.00033 0.00033 -3.14014 + D48 0.00019 -0.00001 0.00000 -0.00009 -0.00008 0.00011 + D49 0.00052 0.00001 -0.00002 0.00025 0.00024 0.00076 + D50 -3.14132 0.00001 0.00001 0.00025 0.00026 -3.14106 + D51 3.14119 0.00001 -0.00001 0.00002 0.00001 3.14120 + D52 -0.00066 0.00001 0.00002 0.00001 0.00003 -0.00063 + D53 -0.00059 -0.00001 0.00002 -0.00030 -0.00028 -0.00087 + D54 3.14126 -0.00001 -0.00001 -0.00029 -0.00030 3.14095 + D55 -3.14125 -0.00001 0.00001 0.00013 0.00014 -3.14111 + D56 0.00059 -0.00001 -0.00002 0.00013 0.00011 0.00071 + Item Value Threshold Converged? + Maximum Force 0.000914 0.000450 NO + RMS Force 0.000207 0.000300 YES + Maximum Displacement 0.097324 0.001800 NO + RMS Displacement 0.035765 0.001200 NO + Predicted change in Energy=-1.487172D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.343374 3.025454 -0.003404 + 2 6 0 2.725659 3.186266 0.007509 + 3 6 0 3.556501 2.074562 0.012283 + 4 6 0 3.018748 0.789233 0.006174 + 5 6 0 1.638060 0.668321 -0.004554 + 6 6 0 0.780471 1.753108 -0.009549 + 7 1 0 0.691192 3.891244 -0.006905 + 8 1 0 3.154480 4.181677 0.012313 + 9 1 0 4.634694 2.182520 0.020747 + 10 1 0 -0.295245 1.629226 -0.017578 + 11 53 0 0.916466 -1.341287 -0.010837 + 12 6 0 3.904506 -0.439130 0.011388 + 13 8 0 3.256476 -1.545906 0.000616 + 14 8 0 5.123302 -0.317359 0.026507 + 15 6 0 -1.047155 -0.742245 -0.021653 + 16 6 0 -2.223158 -0.464414 -0.026325 + 17 6 0 -3.605911 -0.099458 -0.013582 + 18 6 0 -4.271258 0.087585 1.204239 + 19 6 0 -4.294624 0.082224 -1.219114 + 20 6 0 -5.609796 0.454561 1.210979 + 21 1 0 -3.735004 -0.053969 2.135552 + 22 6 0 -5.633086 0.449097 -1.201541 + 23 1 0 -3.776434 -0.063414 -2.159988 + 24 6 0 -6.291151 0.635923 0.010781 + 25 1 0 -6.121949 0.600353 2.155331 + 26 1 0 -6.163382 0.590711 -2.136454 + 27 1 0 -7.336783 0.923129 0.020230 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.391651 0.000000 + 3 C 2.408812 1.387879 0.000000 + 4 C 2.794218 2.414886 1.393301 0.000000 + 5 C 2.375483 2.742821 2.378700 1.386014 0.000000 + 6 C 1.391317 2.416194 2.794665 2.437045 1.382840 + 7 H 1.083949 2.153197 3.392742 3.878165 3.359136 + 8 H 2.148768 1.083860 2.145124 3.395165 3.826681 + 9 H 3.397633 2.156872 1.083617 2.133716 3.357567 + 10 H 2.152842 3.398657 3.877521 3.418875 2.158976 + 11 I 4.387566 4.875680 4.317215 2.993158 2.135243 + 12 C 4.308476 3.812243 2.537667 1.514421 2.522594 + 13 O 4.955533 4.761855 3.632896 2.347215 2.742644 + 14 O 5.046102 4.245520 2.859432 2.377836 3.622077 + 15 C 4.462121 5.446851 5.397148 4.344856 3.033211 + 16 C 4.989975 6.149748 6.312872 5.389830 4.023999 + 17 C 5.853256 7.133387 7.485130 6.684031 5.299886 + 18 C 6.450858 7.745376 8.163495 7.421042 6.059577 + 19 C 6.475151 7.773291 8.193040 7.448933 6.084029 + 20 C 7.512043 8.853833 9.385216 8.718677 7.352185 + 21 H 6.312520 7.534445 7.887013 7.131508 5.828514 + 22 C 7.532871 8.878205 9.410846 8.742340 7.372272 + 23 H 6.356446 7.585228 7.941136 7.182880 5.873507 + 24 C 7.999752 9.370546 9.952182 9.311162 7.929292 + 25 H 8.140780 9.464685 10.021893 9.391853 8.055276 + 26 H 8.174917 9.505185 10.064543 9.430895 8.087863 + 27 H 8.931151 10.313811 10.953972 10.356406 8.978494 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.140001 0.000000 + 8 H 3.396226 2.480425 0.000000 + 9 H 3.878189 4.297873 2.487516 0.000000 + 10 H 1.082855 2.467772 4.291445 4.961038 0.000000 + 11 I 3.097382 5.237380 5.959226 5.122834 3.208152 + 12 C 3.816535 5.392389 4.681282 2.721454 4.681543 + 13 O 4.124826 6.011933 5.728503 3.975054 4.764086 + 14 O 4.811269 6.112042 4.910987 2.547188 5.757759 + 15 C 3.093081 4.948868 6.473014 6.390576 2.487823 + 16 C 3.733560 5.240760 7.106803 7.351096 2.846094 + 17 C 4.761550 5.864371 8.001979 8.550799 3.734819 + 18 C 5.455934 6.368721 8.562936 9.225258 4.436009 + 19 C 5.478274 6.390340 8.591337 9.256415 4.453306 + 20 C 6.634110 7.279868 9.598996 10.457154 5.579752 + 21 H 5.315684 6.304446 8.361449 8.917743 4.393297 + 22 C 6.652443 7.298769 9.624288 10.484563 5.593480 + 23 H 5.356260 6.343089 8.412922 8.974793 4.424210 + 24 C 7.159354 7.703930 10.089218 11.034770 6.077692 + 25 H 7.325227 7.869188 10.172047 11.079940 6.303221 + 26 H 7.354726 7.900234 10.214441 11.125908 6.324807 + 27 H 8.159630 8.559137 10.985663 12.037538 7.076953 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.121340 0.000000 + 13 O 2.348967 1.282580 0.000000 + 14 O 4.329814 1.224957 2.234958 0.000000 + 15 C 2.052992 4.961040 4.378082 6.185256 0.000000 + 16 C 3.259814 6.127832 5.585404 7.348121 1.208385 + 17 C 4.689780 7.518135 7.013185 8.732024 2.638270 + 18 C 5.516391 8.279097 7.796395 9.476750 3.547713 + 19 C 5.535501 8.307327 7.820336 9.508342 3.558049 + 20 C 6.878226 9.631181 9.169384 10.825812 4.875388 + 21 H 5.282078 7.938674 7.460873 9.109722 3.514511 + 22 C 6.893467 9.655351 9.189642 10.853361 4.882847 + 23 H 5.317436 7.990800 7.505186 9.167909 3.533023 + 24 C 7.473926 10.252178 9.793756 11.454201 5.422166 + 25 H 7.615874 10.305669 9.859213 11.481714 5.682901 + 26 H 7.640361 10.345829 9.892721 11.527889 5.694290 + 27 H 8.558310 11.323534 10.877208 12.521684 6.506508 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.430161 0.000000 + 18 C 2.452286 1.400272 0.000000 + 19 C 2.452046 1.400229 2.423472 0.000000 + 20 C 3.720853 2.412891 1.387948 2.788129 0.000000 + 21 H 2.669805 2.153489 1.083951 3.403749 2.151344 + 22 C 3.720651 2.412799 2.788018 1.387943 2.412639 + 23 H 2.669454 2.153470 3.403774 1.083963 3.872071 + 24 C 4.214342 2.784222 2.409353 2.409428 1.391982 + 25 H 4.592812 3.394756 2.143027 3.872268 1.084139 + 26 H 4.592527 3.394640 3.872144 2.142972 3.395630 + 27 H 5.298736 3.868622 3.390790 3.390845 2.149402 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.871948 0.000000 + 23 H 4.295751 2.151382 0.000000 + 24 C 3.394774 1.392005 3.394865 0.000000 + 25 H 2.475083 3.395653 4.956209 2.151509 0.000000 + 26 H 4.956074 1.084127 2.475067 2.151508 4.291996 + 27 H 4.289769 2.149422 4.289837 1.084400 2.477633 + 26 27 + 26 H 0.000000 + 27 H 2.477631 0.000000 + Stoichiometry C15H9IO2 + Framework group C1[X(C15H9IO2)] + Deg. of freedom 75 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.312601 3.057132 -0.015340 + 2 6 0 2.693413 3.230274 -0.006904 + 3 6 0 3.534117 2.126032 0.001743 + 4 6 0 3.007812 0.835958 0.002024 + 5 6 0 1.628242 0.702730 -0.006406 + 6 6 0 0.761031 1.779817 -0.015120 + 7 1 0 0.652739 3.917066 -0.021851 + 8 1 0 3.113367 4.229469 -0.007064 + 9 1 0 4.611316 2.243608 0.008353 + 10 1 0 -0.313549 1.646343 -0.021227 + 11 53 0 0.924546 -1.313221 -0.002850 + 12 6 0 3.904468 -0.384446 0.011559 + 13 8 0 3.266296 -1.496976 0.006526 + 14 8 0 5.122150 -0.251778 0.024583 + 15 6 0 -1.044338 -0.731714 -0.013819 + 16 6 0 -2.222771 -0.464372 -0.018224 + 17 6 0 -3.608699 -0.111671 -0.005337 + 18 6 0 -4.274178 0.074866 1.212490 + 19 6 0 -4.300491 0.058517 -1.210783 + 20 6 0 -5.615917 0.429954 1.219310 + 21 1 0 -3.735535 -0.057770 2.143738 + 22 6 0 -5.642141 0.413550 -1.193131 + 23 1 0 -3.782189 -0.086694 -2.151662 + 24 6 0 -6.300342 0.599910 0.019188 + 25 1 0 -6.128180 0.575387 2.163658 + 26 1 0 -6.174831 0.546283 -2.127986 + 27 1 0 -7.348476 0.877848 0.028697 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6779390 0.1456790 0.1251851 + Basis read from rwf: (5D, 7F) + There are 512 symmetry adapted cartesian basis functions of A symmetry. + There are 490 symmetry adapted basis functions of A symmetry. + 490 basis functions, 777 primitive gaussians, 512 cartesian basis functions + 84 alpha electrons 84 beta electrons + nuclear repulsion energy 1774.4769064272 Hartrees. + NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1774.4617519007 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 27. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1774.4584723843 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 490 RedAO= T EigKep= 1.62D-06 NBF= 490 + NBsUse= 487 1.00D-06 EigRej= 6.66D-07 NBFU= 487 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999997 -0.000293 -0.000371 -0.002384 Ang= -0.28 deg. + ExpMin= 4.38D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 19891875. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 743. + Iteration 1 A*A^-1 deviation from orthogonality is 4.43D-15 for 1273 450. + Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 743. + Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2575 2463. + Error on total polarization charges = 0.05155 + SCF Done: E(RwB97XD) = -7646.96565577 A.U. after 13 cycles + NFock= 13 Conv=0.32D-08 -V/T= 2.0005 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.06 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000288691 0.000009888 0.000007666 + 2 6 -0.000166967 -0.000029753 -0.000013436 + 3 6 0.000098176 0.000319686 -0.000012318 + 4 6 0.000098932 -0.000268905 -0.000050531 + 5 6 -0.000543305 -0.000036897 -0.000017624 + 6 6 -0.000033037 0.000043996 0.000038652 + 7 1 0.000001200 0.000033474 -0.000008008 + 8 1 -0.000011852 0.000037824 0.000001022 + 9 1 0.000028193 -0.000013468 0.000008388 + 10 1 0.000035341 -0.000024914 -0.000003047 + 11 53 -0.000224548 0.000227103 -0.000258997 + 12 6 0.000339131 0.000180051 0.000253527 + 13 8 0.000202485 0.000041513 0.000047980 + 14 8 -0.000248951 -0.000205602 -0.000155683 + 15 6 0.000164642 -0.000237536 -0.000149398 + 16 6 0.000057465 0.000008102 0.000852080 + 17 6 -0.000006348 -0.000019508 -0.000562853 + 18 6 0.000050190 0.000019274 0.000065496 + 19 6 -0.000135109 0.000053481 0.000040011 + 20 6 0.000051013 -0.000025997 -0.000000171 + 21 1 0.000023743 -0.000015366 0.000014055 + 22 6 -0.000025746 -0.000008288 -0.000053157 + 23 1 0.000022249 -0.000012455 -0.000016214 + 24 6 -0.000044314 -0.000032724 -0.000026219 + 25 1 -0.000004558 -0.000027995 0.000009072 + 26 1 -0.000013797 -0.000023292 -0.000009778 + 27 1 -0.000002919 0.000008307 -0.000000514 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000852080 RMS 0.000170948 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001033194 RMS 0.000151149 + Search for a local minimum. + Step number 9 out of a maximum of 162 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 1 3 5 4 + 7 6 8 9 + DE= -1.23D-05 DEPred=-1.49D-05 R= 8.24D-01 + TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 1.7838D-01 1.0669D-01 + Trust test= 8.24D-01 RLast= 3.56D-02 DXMaxT set to 1.07D-01 + ITU= 1 1 -1 1 -1 0 0 -1 0 + Eigenvalues --- 0.00229 0.00496 0.01176 0.01508 0.01877 + Eigenvalues --- 0.01929 0.02004 0.02170 0.02180 0.02189 + Eigenvalues --- 0.02198 0.02211 0.02212 0.02215 0.02217 + Eigenvalues --- 0.02227 0.02232 0.02236 0.02243 0.02252 + Eigenvalues --- 0.02273 0.03814 0.05036 0.07078 0.08585 + Eigenvalues --- 0.12644 0.13033 0.15161 0.15993 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 + Eigenvalues --- 0.16046 0.16303 0.21999 0.22012 0.22040 + Eigenvalues --- 0.22470 0.22928 0.23653 0.24519 0.25044 + Eigenvalues --- 0.25633 0.26395 0.30416 0.34127 0.35518 + Eigenvalues --- 0.35541 0.35545 0.35546 0.35549 0.35556 + Eigenvalues --- 0.35574 0.35595 0.35948 0.40704 0.41139 + Eigenvalues --- 0.42207 0.42739 0.43285 0.46074 0.46204 + Eigenvalues --- 0.46743 0.47263 0.47330 0.47646 0.47898 + Eigenvalues --- 0.48549 0.55171 0.86414 1.00416 1.45122 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 + RFO step: Lambda=-2.69430053D-05. + DidBck=T Rises=F RFO-DIIS coefs: 0.75643 0.24357 + Iteration 1 RMS(Cart)= 0.02476660 RMS(Int)= 0.00010409 + Iteration 2 RMS(Cart)= 0.00027666 RMS(Int)= 0.00000049 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000049 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62984 -0.00018 -0.00007 0.00001 -0.00006 2.62978 + R2 2.62921 0.00012 -0.00003 0.00021 0.00018 2.62939 + R3 2.04837 0.00002 0.00001 -0.00001 0.00000 2.04837 + R4 2.62271 -0.00006 -0.00003 0.00005 0.00002 2.62273 + R5 2.04820 0.00002 0.00001 0.00001 0.00002 2.04822 + R6 2.63296 0.00027 0.00006 0.00007 0.00014 2.63309 + R7 2.04774 0.00003 0.00001 0.00000 0.00002 2.04776 + R8 2.61919 0.00053 0.00011 0.00017 0.00028 2.61947 + R9 2.86184 0.00018 -0.00001 0.00018 0.00017 2.86201 + R10 2.61319 -0.00000 0.00010 -0.00031 -0.00021 2.61298 + R11 4.03502 0.00002 0.00013 -0.00040 -0.00028 4.03475 + R12 2.04630 -0.00003 0.00002 -0.00008 -0.00006 2.04624 + R13 3.87959 -0.00017 0.00036 -0.00167 -0.00130 3.87829 + R14 2.42373 -0.00013 0.00026 -0.00100 -0.00074 2.42299 + R15 2.31483 -0.00027 -0.00014 0.00044 0.00030 2.31513 + R16 2.28352 0.00005 0.00007 -0.00017 -0.00010 2.28342 + R17 2.70261 0.00009 -0.00001 0.00013 0.00013 2.70274 + R18 2.64613 0.00000 -0.00002 0.00005 0.00003 2.64616 + R19 2.64605 0.00010 0.00000 0.00010 0.00010 2.64615 + R20 2.62284 0.00001 -0.00003 0.00011 0.00008 2.62292 + R21 2.04837 0.00002 0.00000 0.00002 0.00003 2.04840 + R22 2.62283 0.00002 -0.00003 0.00012 0.00009 2.62292 + R23 2.04839 0.00003 -0.00000 0.00004 0.00004 2.04843 + R24 2.63046 0.00007 -0.00000 0.00009 0.00008 2.63055 + R25 2.04873 0.00001 -0.00001 0.00004 0.00003 2.04875 + R26 2.63051 0.00001 -0.00002 0.00006 0.00004 2.63055 + R27 2.04870 0.00001 -0.00000 0.00003 0.00003 2.04873 + R28 2.04922 0.00001 -0.00000 0.00003 0.00002 2.04924 + A1 2.10316 0.00014 0.00001 0.00017 0.00019 2.10334 + A2 2.10058 -0.00009 -0.00004 -0.00007 -0.00011 2.10048 + A3 2.07944 -0.00004 0.00002 -0.00010 -0.00008 2.07937 + A4 2.09680 0.00003 -0.00003 0.00005 0.00002 2.09682 + A5 2.09340 -0.00003 -0.00007 0.00018 0.00011 2.09351 + A6 2.09299 0.00000 0.00010 -0.00022 -0.00013 2.09286 + A7 2.10351 0.00001 0.00002 -0.00008 -0.00006 2.10345 + A8 2.11282 0.00002 0.00025 -0.00073 -0.00048 2.11234 + A9 2.06686 -0.00004 -0.00028 0.00082 0.00054 2.06740 + A10 2.05441 -0.00006 0.00009 -0.00022 -0.00013 2.05428 + A11 2.12058 -0.00025 -0.00031 0.00069 0.00038 2.12096 + A12 2.10819 0.00031 0.00022 -0.00047 -0.00026 2.10794 + A13 2.15241 -0.00014 -0.00024 0.00049 0.00025 2.15267 + A14 2.00289 -0.00007 0.00023 -0.00099 -0.00076 2.00213 + A15 2.12788 0.00020 0.00001 0.00049 0.00050 2.12839 + A16 2.05608 0.00002 0.00015 -0.00042 -0.00027 2.05581 + A17 2.10200 0.00002 0.00007 -0.00013 -0.00006 2.10194 + A18 2.12511 -0.00004 -0.00021 0.00055 0.00033 2.12544 + A19 1.61944 0.00072 0.00064 -0.00047 0.00017 1.61962 + A20 1.98710 0.00010 -0.00003 0.00035 0.00032 1.98743 + A21 2.09596 0.00017 -0.00000 0.00031 0.00031 2.09627 + A22 2.20012 -0.00027 0.00003 -0.00067 -0.00064 2.19949 + A23 2.09583 -0.00019 -0.00006 -0.00024 -0.00030 2.09553 + A24 2.09554 0.00021 0.00008 0.00019 0.00028 2.09582 + A25 2.09178 -0.00002 -0.00002 0.00004 0.00001 2.09179 + A26 2.09184 -0.00002 0.00000 -0.00008 -0.00007 2.09176 + A27 2.08831 -0.00000 -0.00004 0.00013 0.00009 2.08840 + A28 2.10304 0.00002 0.00004 -0.00005 -0.00001 2.10303 + A29 2.09176 0.00005 0.00003 0.00003 0.00005 2.09182 + A30 2.08833 -0.00003 -0.00005 0.00007 0.00002 2.08835 + A31 2.10309 -0.00001 0.00002 -0.00010 -0.00008 2.10302 + A32 2.09708 0.00004 0.00001 0.00006 0.00007 2.09715 + A33 2.08906 -0.00002 -0.00000 -0.00005 -0.00005 2.08901 + A34 2.09704 -0.00002 -0.00001 -0.00001 -0.00002 2.09702 + A35 2.09716 -0.00004 -0.00001 -0.00006 -0.00007 2.09710 + A36 2.08900 0.00002 0.00001 0.00002 0.00003 2.08903 + A37 2.09702 0.00002 -0.00000 0.00004 0.00004 2.09706 + A38 2.09675 -0.00000 -0.00001 0.00001 0.00000 2.09675 + A39 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 + A40 2.09322 0.00000 0.00000 -0.00001 -0.00001 2.09321 + A41 3.20569 0.00007 0.00533 -0.01480 -0.00947 3.19622 + A42 3.11548 0.00010 0.00021 0.00178 0.00199 3.11747 + A43 3.14325 -0.00038 -0.00030 -0.00316 -0.00346 3.13979 + A44 3.15503 -0.00103 -0.00447 -0.01924 -0.02371 3.13133 + D1 0.00007 -0.00002 -0.00006 0.00002 -0.00004 0.00003 + D2 -3.14150 -0.00001 -0.00006 0.00006 -0.00001 -3.14151 + D3 3.14132 0.00000 0.00003 0.00010 0.00014 3.14146 + D4 -0.00025 0.00001 0.00003 0.00014 0.00017 -0.00008 + D5 -0.00009 0.00000 0.00004 0.00001 0.00005 -0.00004 + D6 3.14110 0.00003 0.00018 0.00002 0.00020 3.14130 + D7 -3.14134 -0.00002 -0.00005 -0.00007 -0.00012 -3.14146 + D8 -0.00016 0.00002 0.00009 -0.00007 0.00003 -0.00013 + D9 0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00003 + D10 3.14157 0.00003 0.00000 0.00013 0.00013 -3.14148 + D11 -3.14157 -0.00001 -0.00001 -0.00004 -0.00005 3.14156 + D12 -0.00005 0.00001 0.00001 0.00009 0.00010 0.00005 + D13 -0.00014 0.00003 0.00012 -0.00005 0.00006 -0.00007 + D14 -3.14145 0.00004 -0.00004 0.00005 0.00002 -3.14143 + D15 3.14152 0.00001 0.00009 -0.00018 -0.00008 3.14144 + D16 0.00022 0.00002 -0.00006 -0.00007 -0.00013 0.00008 + D17 0.00012 -0.00005 -0.00014 0.00009 -0.00005 0.00007 + D18 -3.14038 -0.00009 -0.00056 0.00015 -0.00041 -3.14079 + D19 3.14143 -0.00006 0.00001 -0.00002 -0.00001 3.14143 + D20 0.00093 -0.00011 -0.00041 0.00004 -0.00036 0.00057 + D21 -3.13814 -0.00006 -0.00124 -0.00191 -0.00315 -3.14129 + D22 0.00502 -0.00016 -0.00199 -0.00092 -0.00292 0.00210 + D23 0.00375 -0.00004 -0.00140 -0.00180 -0.00320 0.00055 + D24 -3.13628 -0.00014 -0.00215 -0.00081 -0.00297 -3.13925 + D25 -0.00001 0.00003 0.00007 -0.00007 -0.00000 -0.00001 + D26 -3.14119 -0.00000 -0.00008 -0.00007 -0.00015 -3.14134 + D27 3.14041 0.00008 0.00051 -0.00014 0.00038 3.14079 + D28 -0.00077 0.00005 0.00036 -0.00014 0.00023 -0.00054 + D29 3.13956 -0.00007 0.00157 0.00169 0.00326 -3.14036 + D30 -0.00096 -0.00012 0.00116 0.00175 0.00291 0.00196 + D31 -1.56445 -0.00004 -0.00196 0.00631 0.00435 -1.56010 + D32 1.57965 0.00006 0.00159 -0.00145 0.00013 1.57979 + D33 3.13055 0.00002 0.00073 -0.00134 -0.00061 3.12994 + D34 -0.00909 0.00000 0.00070 -0.00162 -0.00091 -0.01000 + D35 -0.00201 0.00002 0.00002 0.00020 0.00022 -0.00179 + D36 3.14154 0.00000 -0.00000 -0.00008 -0.00009 3.14145 + D37 -3.13066 -0.00002 -0.00072 0.00132 0.00060 -3.13007 + D38 0.00903 -0.00000 -0.00067 0.00149 0.00082 0.00985 + D39 0.00190 -0.00002 -0.00001 -0.00023 -0.00024 0.00166 + D40 -3.14159 -0.00000 0.00004 -0.00005 -0.00001 3.14158 + D41 0.00068 -0.00001 0.00001 -0.00017 -0.00015 0.00053 + D42 -3.13976 -0.00002 -0.00004 -0.00015 -0.00020 -3.13996 + D43 3.14031 0.00001 0.00004 0.00012 0.00015 3.14046 + D44 -0.00014 0.00000 -0.00002 0.00013 0.00011 -0.00003 + D45 -0.00046 0.00001 -0.00003 0.00022 0.00019 -0.00028 + D46 3.13979 0.00001 0.00007 0.00005 0.00012 3.13991 + D47 -3.14014 -0.00001 -0.00008 0.00004 -0.00004 -3.14018 + D48 0.00011 -0.00000 0.00002 -0.00013 -0.00011 0.00000 + D49 0.00076 -0.00000 -0.00006 0.00016 0.00011 0.00086 + D50 -3.14106 0.00001 -0.00006 0.00035 0.00028 -3.14078 + D51 3.14120 0.00000 -0.00000 0.00015 0.00015 3.14134 + D52 -0.00063 0.00001 -0.00001 0.00033 0.00033 -0.00030 + D53 -0.00087 0.00000 0.00007 -0.00019 -0.00012 -0.00099 + D54 3.14095 -0.00001 0.00007 -0.00037 -0.00030 3.14065 + D55 -3.14111 -0.00000 -0.00003 -0.00002 -0.00005 -3.14117 + D56 0.00071 -0.00001 -0.00003 -0.00020 -0.00023 0.00048 + Item Value Threshold Converged? + Maximum Force 0.001033 0.000450 NO + RMS Force 0.000151 0.000300 YES + Maximum Displacement 0.095822 0.001800 NO + RMS Displacement 0.024825 0.001200 NO + Predicted change in Energy=-1.347695D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.332715 3.020341 0.017158 + 2 6 0 2.714479 3.185465 0.009420 + 3 6 0 3.548774 2.076390 -0.002515 + 4 6 0 3.014892 0.789363 -0.006906 + 5 6 0 1.634400 0.664356 0.001124 + 6 6 0 0.773446 1.746277 0.013075 + 7 1 0 0.677962 3.884146 0.026614 + 8 1 0 3.140352 4.182158 0.012769 + 9 1 0 4.626594 2.188255 -0.008553 + 10 1 0 -0.301887 1.619305 0.019383 + 11 53 0 0.920248 -1.347754 -0.004941 + 12 6 0 3.903970 -0.436657 -0.019680 + 13 8 0 3.259383 -1.545039 -0.022685 + 14 8 0 5.122715 -0.311960 -0.024200 + 15 6 0 -1.045013 -0.756542 0.008010 + 16 6 0 -2.219388 -0.472146 0.013308 + 17 6 0 -3.600885 -0.102062 0.005814 + 18 6 0 -4.280940 0.094923 1.213925 + 19 6 0 -4.273307 0.075664 -1.209529 + 20 6 0 -5.617918 0.467535 1.201295 + 21 1 0 -3.757379 -0.043648 2.152895 + 22 6 0 -5.610362 0.448216 -1.211315 + 23 1 0 -3.743764 -0.077662 -2.142855 + 24 6 0 -6.283079 0.644864 -0.008602 + 25 1 0 -6.141543 0.620848 2.138152 + 26 1 0 -6.128018 0.586629 -2.153778 + 27 1 0 -7.327455 0.936748 -0.014217 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.391617 0.000000 + 3 C 2.408806 1.387889 0.000000 + 4 C 2.794202 2.414916 1.393373 0.000000 + 5 C 2.375276 2.742741 2.378798 1.386164 0.000000 + 6 C 1.391415 2.416378 2.794935 2.437246 1.382729 + 7 H 1.083951 2.153103 3.392696 3.878150 3.358939 + 8 H 2.148812 1.083871 2.145064 3.395171 3.826612 + 9 H 3.397450 2.156602 1.083627 2.134124 3.357914 + 10 H 2.152865 3.398738 3.877756 3.419140 2.159044 + 11 I 4.387581 4.875402 4.316702 2.992458 2.135096 + 12 C 4.308543 3.812545 2.538082 1.514511 2.522619 + 13 O 4.955434 4.761892 3.633029 2.347223 2.742729 + 14 O 5.046785 4.246494 2.860415 2.378261 3.622454 + 15 C 4.463016 5.447311 5.397082 4.344292 3.032862 + 16 C 4.981457 6.141757 6.306107 5.384191 4.017894 + 17 C 5.838659 7.119809 7.474179 6.675576 5.291090 + 18 C 6.442317 7.741975 8.167641 7.429795 6.065179 + 19 C 6.450067 7.745053 8.163622 7.421153 6.059145 + 20 C 7.498686 8.845143 9.384339 8.722886 7.353589 + 21 H 6.313355 7.543647 7.906973 7.156977 5.848305 + 22 C 7.505418 8.847921 9.380934 8.715618 7.348695 + 23 H 6.327236 7.549118 7.899500 7.140970 5.837113 + 24 C 7.977711 9.349387 9.935524 9.299095 7.917510 + 25 H 8.131464 9.462446 10.030120 9.405848 8.064371 + 26 H 8.142386 9.466950 10.024352 9.393774 8.056351 + 27 H 8.907350 10.290663 10.935780 10.343401 8.966008 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.140043 0.000000 + 8 H 3.396433 2.480397 0.000000 + 9 H 3.878474 4.297555 2.486969 0.000000 + 10 H 1.082822 2.467724 4.291535 4.961291 0.000000 + 11 I 3.097564 5.237602 5.958951 5.122536 3.208994 + 12 C 3.816602 5.392458 4.681625 2.722586 4.681638 + 13 O 4.124794 6.011840 5.728543 3.975796 4.764188 + 14 O 4.811847 6.112750 4.912049 2.549011 5.758297 + 15 C 3.093691 4.950250 6.473643 6.390558 2.489380 + 16 C 3.725381 5.231835 7.098547 7.344773 2.837431 + 17 C 4.748809 5.847976 7.987420 8.540327 3.721113 + 18 C 5.451223 6.352845 8.557093 9.231504 4.425329 + 19 C 5.454853 6.367704 8.562689 9.225704 4.434549 + 20 C 6.625450 7.258872 9.587404 10.458234 5.566299 + 21 H 5.320812 6.294513 8.367573 8.941156 4.388361 + 22 C 6.628507 7.271940 9.592482 10.453213 5.573686 + 23 H 5.327286 6.320932 8.377579 8.930427 4.404712 + 24 C 7.141998 7.677909 10.065484 11.018305 6.060114 + 25 H 7.321176 7.849418 10.166305 11.091343 6.291874 + 26 H 7.325998 7.870775 10.174696 11.082820 6.303400 + 27 H 8.141295 8.530858 10.959398 12.019385 7.058727 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.119761 0.000000 + 13 O 2.347507 1.282190 0.000000 + 14 O 4.328275 1.225116 2.234388 0.000000 + 15 C 2.052304 4.959387 4.376128 6.183814 0.000000 + 16 C 3.259500 6.123550 5.582950 7.343946 1.208332 + 17 C 4.689617 7.512353 7.010441 8.726176 2.638339 + 18 C 5.533472 8.294402 7.815060 9.493536 3.556747 + 19 C 5.518167 8.279255 7.795941 9.478422 3.549204 + 20 C 6.891872 9.642339 9.184501 10.838388 4.881983 + 21 H 5.313864 7.973131 7.498152 9.147011 3.530677 + 22 C 6.879660 9.629409 9.168331 10.825251 4.876537 + 23 H 5.285529 7.945098 7.462733 9.119103 3.517152 + 24 C 7.473853 10.244305 9.790530 11.445868 5.422320 + 25 H 7.637875 10.328934 9.886238 11.507798 5.692919 + 26 H 7.618229 10.307389 9.859456 11.485711 5.684574 + 27 H 8.558251 11.315086 10.873844 12.512638 6.506674 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.430228 0.000000 + 18 C 2.452151 1.400290 0.000000 + 19 C 2.452347 1.400284 2.423543 0.000000 + 20 C 3.720796 2.412890 1.387988 2.788121 0.000000 + 21 H 2.669618 2.153569 1.083965 3.403867 2.151384 + 22 C 3.720951 2.412925 2.788184 1.387990 2.412699 + 23 H 2.669902 2.153552 3.403868 1.083984 3.872084 + 24 C 4.214473 2.784290 2.409475 2.409440 1.392026 + 25 H 4.592700 3.394762 2.143043 3.872273 1.084153 + 26 H 4.592892 3.394781 3.872325 2.143047 3.395719 + 27 H 5.298876 3.868702 3.390908 3.390879 2.149453 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.872129 0.000000 + 23 H 4.295906 2.151396 0.000000 + 24 C 3.394890 1.392026 3.394879 0.000000 + 25 H 2.475077 3.395715 4.956237 2.151549 0.000000 + 26 H 4.956270 1.084142 2.475090 2.151561 4.292088 + 27 H 4.289871 2.149445 4.289868 1.084412 2.477675 + 26 27 + 26 H 0.000000 + 27 H 2.477691 0.000000 + Stoichiometry C15H9IO2 + Framework group C1[X(C15H9IO2)] + Deg. of freedom 75 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.296853 3.055833 0.002641 + 2 6 0 2.676879 3.234921 -0.004658 + 3 6 0 3.522392 2.134318 -0.008919 + 4 6 0 3.001597 0.841936 -0.005984 + 5 6 0 1.622435 0.702977 0.001362 + 6 6 0 0.750540 1.776158 0.005777 + 7 1 0 0.633363 3.912991 0.006115 + 8 1 0 3.092618 4.235887 -0.006969 + 9 1 0 4.599029 2.257077 -0.014509 + 10 1 0 -0.323457 1.638320 0.011733 + 11 53 0 0.928734 -1.316276 0.006877 + 12 6 0 3.903076 -0.375052 -0.010310 + 13 8 0 3.269768 -1.489917 -0.007199 + 14 8 0 5.120498 -0.238023 -0.014313 + 15 6 0 -1.042435 -0.744972 0.014140 + 16 6 0 -2.219640 -0.472482 0.016461 + 17 6 0 -3.604810 -0.116490 0.005247 + 18 6 0 -4.288172 0.080970 1.211414 + 19 6 0 -4.277646 0.046965 -1.211868 + 20 6 0 -5.628845 0.439910 1.195095 + 21 1 0 -3.764278 -0.046533 2.151764 + 22 6 0 -5.618409 0.405910 -1.217342 + 23 1 0 -3.745537 -0.106685 -2.143680 + 24 6 0 -6.294424 0.603075 -0.016565 + 25 1 0 -6.155041 0.593629 2.130444 + 26 1 0 -6.136393 0.533295 -2.161179 + 27 1 0 -7.341700 0.884305 -0.025066 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6764810 0.1459692 0.1253487 + Basis read from rwf: (5D, 7F) + There are 512 symmetry adapted cartesian basis functions of A symmetry. + There are 490 symmetry adapted basis functions of A symmetry. + 490 basis functions, 777 primitive gaussians, 512 cartesian basis functions + 84 alpha electrons 84 beta electrons + nuclear repulsion energy 1774.9442597937 Hartrees. + NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1774.9290937998 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 27. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1774.9258181447 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 490 RedAO= T EigKep= 1.62D-06 NBF= 490 + NBsUse= 487 1.00D-06 EigRej= 6.77D-07 NBFU= 487 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999999 0.001005 0.000443 -0.000676 Ang= 0.15 deg. + ExpMin= 4.38D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 19845552. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2568. + Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1298 924. + Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2568. + Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1638 759. + Error on total polarization charges = 0.05156 + SCF Done: E(RwB97XD) = -7646.96566026 A.U. after 13 cycles + NFock= 13 Conv=0.26D-08 -V/T= 2.0005 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.06 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000233033 0.000003655 -0.000000257 + 2 6 -0.000170415 -0.000044611 0.000001078 + 3 6 0.000097546 0.000263697 -0.000004936 + 4 6 0.000069114 -0.000213880 -0.000053526 + 5 6 -0.000368464 -0.000167340 -0.000028333 + 6 6 0.000020336 0.000173781 0.000023945 + 7 1 -0.000002691 0.000034888 -0.000006910 + 8 1 -0.000027157 0.000033827 0.000000456 + 9 1 0.000031962 -0.000066821 -0.000003790 + 10 1 0.000029393 -0.000042865 -0.000008150 + 11 53 -0.000300848 -0.000000167 0.000045697 + 12 6 0.000839320 0.000475533 0.000281214 + 13 8 0.000046756 -0.000211275 -0.000067360 + 14 8 -0.000424212 -0.000091290 -0.000118838 + 15 6 0.000063932 0.000015590 0.000181532 + 16 6 -0.000116930 -0.000096498 -0.000651516 + 17 6 0.000029527 0.000037151 0.000430989 + 18 6 -0.000137907 0.000030428 -0.000048527 + 19 6 -0.000004943 -0.000000015 -0.000031675 + 20 6 0.000007989 -0.000020003 0.000024984 + 21 1 0.000024859 -0.000004460 0.000002710 + 22 6 0.000059675 -0.000029475 0.000008657 + 23 1 0.000026082 -0.000008082 -0.000000342 + 24 6 -0.000019678 -0.000024642 0.000020513 + 25 1 -0.000007583 -0.000017540 0.000001751 + 26 1 -0.000001361 -0.000025786 0.000000567 + 27 1 0.000002667 -0.000003801 0.000000066 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000839320 RMS 0.000175209 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000796003 RMS 0.000177008 + Search for a local minimum. + Step number 10 out of a maximum of 162 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 1 3 5 4 + 7 6 8 9 10 + DE= -4.49D-06 DEPred=-1.35D-05 R= 3.33D-01 + Trust test= 3.33D-01 RLast= 2.74D-02 DXMaxT set to 1.07D-01 + ITU= 0 1 1 -1 1 -1 0 0 -1 0 + Eigenvalues --- 0.00230 0.00496 0.01505 0.01546 0.01876 + Eigenvalues --- 0.01975 0.02119 0.02170 0.02179 0.02196 + Eigenvalues --- 0.02203 0.02212 0.02215 0.02217 0.02222 + Eigenvalues --- 0.02232 0.02236 0.02236 0.02249 0.02272 + Eigenvalues --- 0.02425 0.04082 0.06516 0.07232 0.08833 + Eigenvalues --- 0.12906 0.13040 0.15125 0.15993 0.15997 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 + Eigenvalues --- 0.16049 0.16407 0.21999 0.22036 0.22043 + Eigenvalues --- 0.22373 0.22905 0.23649 0.24575 0.25221 + Eigenvalues --- 0.25904 0.26372 0.30407 0.35301 0.35519 + Eigenvalues --- 0.35543 0.35545 0.35546 0.35553 0.35558 + Eigenvalues --- 0.35574 0.35597 0.36875 0.40653 0.41291 + Eigenvalues --- 0.42218 0.42740 0.43333 0.46155 0.46207 + Eigenvalues --- 0.46735 0.47235 0.47333 0.47748 0.47919 + Eigenvalues --- 0.48608 0.55319 0.86328 1.00411 1.37416 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 + RFO step: Lambda=-1.74781676D-05. + DidBck=T Rises=F RFO-DIIS coefs: 0.41014 0.30220 0.28766 + Iteration 1 RMS(Cart)= 0.01727929 RMS(Int)= 0.00003368 + Iteration 2 RMS(Cart)= 0.00009742 RMS(Int)= 0.00000011 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62978 -0.00025 -0.00005 -0.00026 -0.00031 2.62947 + R2 2.62939 0.00003 -0.00014 0.00016 0.00002 2.62941 + R3 2.04837 0.00002 0.00001 0.00003 0.00004 2.04841 + R4 2.62273 -0.00007 -0.00005 -0.00006 -0.00011 2.62262 + R5 2.04822 0.00002 -0.00000 0.00004 0.00004 2.04826 + R6 2.63309 0.00021 -0.00001 0.00036 0.00036 2.63345 + R7 2.04776 0.00003 0.00001 0.00004 0.00005 2.04781 + R8 2.61947 0.00073 -0.00003 0.00066 0.00062 2.62009 + R9 2.86201 0.00015 -0.00011 0.00027 0.00016 2.86217 + R10 2.61298 0.00011 0.00025 -0.00008 0.00017 2.61315 + R11 4.03475 0.00018 0.00031 -0.00038 -0.00006 4.03469 + R12 2.04624 -0.00003 0.00006 -0.00003 0.00003 2.04627 + R13 3.87829 0.00007 0.00120 -0.00089 0.00031 3.87860 + R14 2.42299 0.00017 0.00075 -0.00020 0.00055 2.42353 + R15 2.31513 -0.00043 -0.00034 -0.00018 -0.00052 2.31461 + R16 2.28342 0.00013 0.00014 0.00001 0.00015 2.28357 + R17 2.70274 0.00004 -0.00008 0.00015 0.00006 2.70280 + R18 2.64616 0.00004 -0.00004 0.00009 0.00004 2.64621 + R19 2.64615 -0.00002 -0.00006 0.00008 0.00002 2.64618 + R20 2.62292 -0.00002 -0.00009 0.00003 -0.00005 2.62286 + R21 2.04840 0.00001 -0.00001 0.00004 0.00003 2.04843 + R22 2.62292 -0.00003 -0.00009 0.00003 -0.00006 2.62286 + R23 2.04843 0.00001 -0.00003 0.00005 0.00002 2.04846 + R24 2.63055 -0.00001 -0.00006 0.00007 0.00001 2.63056 + R25 2.04875 0.00000 -0.00003 0.00003 -0.00000 2.04875 + R26 2.63055 0.00003 -0.00004 0.00007 0.00003 2.63058 + R27 2.04873 -0.00000 -0.00002 0.00002 -0.00000 2.04873 + R28 2.04924 -0.00000 -0.00002 0.00002 0.00000 2.04924 + A1 2.10334 0.00010 -0.00009 0.00030 0.00021 2.10355 + A2 2.10048 -0.00007 0.00002 -0.00024 -0.00022 2.10026 + A3 2.07937 -0.00003 0.00007 -0.00006 0.00001 2.07938 + A4 2.09682 0.00002 -0.00004 0.00003 -0.00001 2.09680 + A5 2.09351 -0.00004 -0.00014 -0.00006 -0.00020 2.09330 + A6 2.09286 0.00002 0.00019 0.00003 0.00022 2.09308 + A7 2.10345 0.00011 0.00006 -0.00007 -0.00001 2.10344 + A8 2.11234 0.00003 0.00058 0.00017 0.00075 2.11309 + A9 2.06740 -0.00014 -0.00064 -0.00010 -0.00074 2.06666 + A10 2.05428 -0.00009 0.00018 -0.00006 0.00012 2.05440 + A11 2.12096 -0.00070 -0.00059 -0.00028 -0.00087 2.12009 + A12 2.10794 0.00080 0.00041 0.00034 0.00075 2.10869 + A13 2.15267 -0.00031 -0.00043 -0.00005 -0.00049 2.15218 + A14 2.00213 0.00056 0.00072 -0.00045 0.00027 2.00240 + A15 2.12839 -0.00025 -0.00028 0.00050 0.00022 2.12860 + A16 2.05581 0.00017 0.00033 -0.00015 0.00019 2.05599 + A17 2.10194 -0.00003 0.00011 0.00024 0.00036 2.10229 + A18 2.12544 -0.00013 -0.00045 -0.00010 -0.00054 2.12490 + A19 1.61962 0.00063 0.00066 0.00072 0.00138 1.62099 + A20 1.98743 0.00019 -0.00022 -0.00010 -0.00033 1.98710 + A21 2.09627 -0.00002 -0.00019 0.00062 0.00043 2.09670 + A22 2.19949 -0.00017 0.00041 -0.00052 -0.00011 2.19938 + A23 2.09553 0.00016 0.00011 0.00007 0.00018 2.09571 + A24 2.09582 -0.00014 -0.00006 -0.00001 -0.00007 2.09575 + A25 2.09179 -0.00002 -0.00004 -0.00006 -0.00010 2.09170 + A26 2.09176 0.00004 0.00005 0.00004 0.00009 2.09185 + A27 2.08840 -0.00004 -0.00010 -0.00007 -0.00017 2.08823 + A28 2.10303 0.00000 0.00005 0.00003 0.00008 2.10311 + A29 2.09182 -0.00001 -0.00000 0.00004 0.00004 2.09186 + A30 2.08835 -0.00002 -0.00007 -0.00007 -0.00014 2.08821 + A31 2.10302 0.00003 0.00007 0.00003 0.00011 2.10312 + A32 2.09715 -0.00003 -0.00003 -0.00000 -0.00003 2.09712 + A33 2.08901 0.00002 0.00003 0.00000 0.00003 2.08904 + A34 2.09702 0.00001 -0.00000 0.00000 -0.00000 2.09702 + A35 2.09710 0.00003 0.00003 -0.00000 0.00002 2.09712 + A36 2.08903 -0.00001 -0.00000 0.00000 -0.00000 2.08903 + A37 2.09706 -0.00001 -0.00002 0.00000 -0.00002 2.09704 + A38 2.09675 -0.00001 -0.00001 -0.00001 -0.00002 2.09673 + A39 2.09322 0.00000 0.00000 0.00001 0.00001 2.09323 + A40 2.09321 0.00000 0.00001 0.00000 0.00001 2.09322 + A41 3.19622 0.00030 0.01188 -0.00102 0.01086 3.20708 + A42 3.11747 0.00005 -0.00093 0.00012 -0.00081 3.11666 + A43 3.13979 0.00027 0.00169 -0.00008 0.00161 3.14141 + A44 3.13133 0.00078 0.00871 0.00203 0.01073 3.14206 + D1 0.00003 -0.00000 -0.00005 -0.00004 -0.00009 -0.00006 + D2 -3.14151 -0.00000 -0.00007 -0.00001 -0.00009 3.14159 + D3 3.14146 0.00000 -0.00004 0.00013 0.00008 3.14154 + D4 -0.00008 0.00000 -0.00007 0.00015 0.00009 0.00000 + D5 -0.00004 -0.00000 0.00001 0.00002 0.00004 -0.00000 + D6 3.14130 0.00001 0.00010 0.00023 0.00033 -3.14156 + D7 -3.14146 -0.00001 0.00001 -0.00015 -0.00014 3.14159 + D8 -0.00013 0.00001 0.00010 0.00006 0.00016 0.00003 + D9 0.00003 -0.00000 -0.00001 -0.00003 -0.00004 -0.00001 + D10 -3.14148 0.00000 -0.00007 0.00010 0.00002 -3.14146 + D11 3.14156 -0.00000 0.00001 -0.00005 -0.00004 3.14152 + D12 0.00005 0.00000 -0.00005 0.00007 0.00002 0.00007 + D13 -0.00007 0.00001 0.00010 0.00011 0.00021 0.00014 + D14 -3.14143 0.00001 -0.00005 0.00007 0.00001 -3.14142 + D15 3.14144 0.00001 0.00016 -0.00001 0.00015 3.14159 + D16 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00004 + D17 0.00007 -0.00001 -0.00013 -0.00014 -0.00027 -0.00021 + D18 -3.14079 -0.00002 -0.00042 -0.00037 -0.00079 -3.14158 + D19 3.14143 -0.00001 0.00002 -0.00010 -0.00008 3.14135 + D20 0.00057 -0.00002 -0.00027 -0.00033 -0.00059 -0.00002 + D21 -3.14129 0.00008 0.00039 -0.00237 -0.00198 3.13992 + D22 0.00210 -0.00012 -0.00064 -0.00298 -0.00362 -0.00152 + D23 0.00055 0.00007 0.00023 -0.00242 -0.00218 -0.00163 + D24 -3.13925 -0.00012 -0.00079 -0.00303 -0.00382 3.14012 + D25 -0.00001 0.00001 0.00008 0.00007 0.00015 0.00014 + D26 -3.14134 -0.00000 -0.00001 -0.00014 -0.00015 -3.14149 + D27 3.14079 0.00001 0.00038 0.00032 0.00070 3.14149 + D28 -0.00054 0.00000 0.00030 0.00011 0.00041 -0.00014 + D29 -3.14036 -0.00002 -0.00007 0.00027 0.00021 -3.14016 + D30 0.00196 -0.00003 -0.00035 0.00005 -0.00030 0.00166 + D31 -1.56010 -0.00010 -0.00488 0.00037 -0.00451 -1.56461 + D32 1.57979 0.00009 0.00180 0.00045 0.00225 1.58203 + D33 3.12994 0.00002 0.00122 0.00085 0.00207 3.13201 + D34 -0.01000 0.00001 0.00137 0.00034 0.00171 -0.00829 + D35 -0.00179 0.00002 -0.00010 0.00035 0.00025 -0.00154 + D36 3.14145 0.00001 0.00005 -0.00015 -0.00011 3.14135 + D37 -3.13007 -0.00002 -0.00120 -0.00086 -0.00206 -3.13212 + D38 0.00985 -0.00001 -0.00128 -0.00039 -0.00167 0.00818 + D39 0.00166 -0.00002 0.00013 -0.00036 -0.00024 0.00143 + D40 3.14158 -0.00001 0.00005 0.00010 0.00015 -3.14145 + D41 0.00053 -0.00001 0.00011 -0.00018 -0.00007 0.00046 + D42 -3.13996 -0.00001 0.00006 -0.00037 -0.00031 -3.14027 + D43 3.14046 0.00000 -0.00005 0.00033 0.00029 3.14075 + D44 -0.00003 0.00000 -0.00009 0.00014 0.00005 0.00003 + D45 -0.00028 0.00001 -0.00015 0.00019 0.00004 -0.00023 + D46 3.13991 0.00001 0.00001 0.00035 0.00036 3.14027 + D47 -3.14018 -0.00001 -0.00007 -0.00027 -0.00035 -3.14053 + D48 0.00000 0.00000 0.00009 -0.00011 -0.00003 -0.00003 + D49 0.00086 -0.00000 -0.00013 0.00001 -0.00012 0.00074 + D50 -3.14078 0.00000 -0.00024 0.00021 -0.00003 -3.14081 + D51 3.14134 -0.00000 -0.00009 0.00020 0.00012 3.14146 + D52 -0.00030 0.00001 -0.00020 0.00041 0.00021 -0.00009 + D53 -0.00099 0.00000 0.00015 -0.00001 0.00014 -0.00085 + D54 3.14065 -0.00000 0.00026 -0.00022 0.00004 3.14070 + D55 -3.14117 -0.00000 -0.00001 -0.00017 -0.00018 -3.14135 + D56 0.00048 -0.00001 0.00010 -0.00038 -0.00028 0.00020 + Item Value Threshold Converged? + Maximum Force 0.000796 0.000450 NO + RMS Force 0.000177 0.000300 YES + Maximum Displacement 0.047471 0.001800 NO + RMS Displacement 0.017264 0.001200 NO + Predicted change in Energy=-8.673439D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.351362 3.029708 0.009408 + 2 6 0 2.733884 3.187126 0.008211 + 3 6 0 3.561997 2.073451 0.003075 + 4 6 0 3.020890 0.789238 -0.000915 + 5 6 0 1.639384 0.671757 0.000270 + 6 6 0 0.784780 1.758869 0.005415 + 7 1 0 0.701557 3.897312 0.013466 + 8 1 0 3.165076 4.181554 0.011350 + 9 1 0 4.640545 2.178497 0.002199 + 10 1 0 -0.291258 1.637716 0.006321 + 11 53 0 0.913749 -1.336205 -0.006076 + 12 6 0 3.904277 -0.441043 -0.006321 + 13 8 0 3.253990 -1.546429 -0.007584 + 14 8 0 5.123378 -0.322634 -0.008880 + 15 6 0 -1.049111 -0.736372 -0.004591 + 16 6 0 -2.225400 -0.459597 -0.004204 + 17 6 0 -3.609040 -0.097401 -0.002980 + 18 6 0 -4.283940 0.091416 1.209346 + 19 6 0 -4.289458 0.078664 -1.214121 + 20 6 0 -5.623698 0.453993 1.205088 + 21 1 0 -3.754149 -0.045958 2.145009 + 22 6 0 -5.629227 0.441167 -1.207575 + 23 1 0 -3.763886 -0.068468 -2.150697 + 24 6 0 -6.296833 0.629477 -0.000669 + 25 1 0 -6.143345 0.600703 2.145211 + 26 1 0 -6.153139 0.577981 -2.146809 + 27 1 0 -7.343392 0.913490 0.000218 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.391456 0.000000 + 3 C 2.408604 1.387830 0.000000 + 4 C 2.794125 2.415020 1.393562 0.000000 + 5 C 2.375495 2.743188 2.379326 1.386492 0.000000 + 6 C 1.391424 2.416388 2.794977 2.437295 1.382819 + 7 H 1.083974 2.152846 3.392447 3.878097 3.359152 + 8 H 2.148561 1.083892 2.145161 3.395401 3.827080 + 9 H 3.397549 2.157018 1.083652 2.133854 3.358160 + 10 H 2.153102 3.398847 3.877814 3.419106 2.158817 + 11 I 4.387818 4.875821 4.317297 2.992921 2.135064 + 12 C 4.308565 3.812302 2.537700 1.514594 2.523510 + 13 O 4.955937 4.762069 3.632975 2.347280 2.743603 + 14 O 5.046448 4.245985 2.859943 2.378399 3.623135 + 15 C 4.466075 5.450235 5.399766 4.346540 3.034939 + 16 C 4.996865 6.155749 6.317463 5.392880 4.026976 + 17 C 5.863834 7.142894 7.492423 6.688954 5.304486 + 18 C 6.467615 7.763762 8.181826 7.437219 6.073255 + 19 C 6.482634 7.777145 8.191831 7.444325 6.080927 + 20 C 7.530964 8.874216 9.404492 8.734742 7.365553 + 21 H 6.331410 7.557335 7.912380 7.155676 5.848523 + 22 C 7.543886 8.885947 9.413215 8.740807 7.371891 + 23 H 6.358499 7.581609 7.930643 7.168710 5.862586 + 24 C 8.015990 9.385920 9.964015 9.319092 7.936330 + 25 H 8.162864 9.490076 10.047456 9.414063 8.073208 + 26 H 8.183995 9.509518 10.061923 9.424027 8.083450 + 27 H 8.948587 10.330584 10.966905 10.365026 8.986028 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.140077 0.000000 + 8 H 3.396358 2.479864 0.000000 + 9 H 3.878533 4.297683 2.487836 0.000000 + 10 H 1.082837 2.468098 4.291547 4.961364 0.000000 + 11 I 3.097782 5.237854 5.959400 5.122715 3.208801 + 12 C 3.817199 5.392507 4.681360 2.721057 4.682297 + 13 O 4.125792 6.012460 5.728704 3.974632 4.765265 + 14 O 4.812098 6.112360 4.911524 2.547333 5.758601 + 15 C 3.096690 4.953402 6.476544 6.392862 2.492139 + 16 C 3.739368 5.248814 7.113210 7.355323 2.853023 + 17 C 4.769850 5.877011 8.012385 8.557768 3.744115 + 18 C 5.470080 6.385152 8.582090 9.244433 4.447452 + 19 C 5.482541 6.403068 8.596835 9.253847 4.461584 + 20 C 6.649098 7.299676 9.620929 10.477382 5.592241 + 21 H 5.332649 6.320299 8.384512 8.944871 4.404585 + 22 C 6.659368 7.315375 9.634108 10.485709 5.603498 + 23 H 5.355217 6.352259 8.411162 8.962046 4.429778 + 24 C 7.171110 7.723756 10.106687 11.046524 6.089625 + 25 H 7.342955 7.890795 10.199145 11.107394 6.316421 + 26 H 7.359435 7.916540 10.221180 11.121308 6.334087 + 27 H 8.172018 8.580476 11.004920 12.050518 7.089227 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.121629 0.000000 + 13 O 2.349664 1.282479 0.000000 + 14 O 4.329932 1.224841 2.234343 0.000000 + 15 C 2.052467 4.962184 4.378684 6.186341 0.000000 + 16 C 3.259249 6.129705 5.586137 7.350056 1.208412 + 17 C 4.689378 7.521172 7.014334 8.735324 2.638470 + 18 C 5.525516 8.295074 7.809215 9.494901 3.552885 + 19 C 5.525812 8.298564 7.810267 9.498165 3.553463 + 20 C 6.885487 9.646289 9.180718 10.843270 4.879256 + 21 H 5.299168 7.964659 7.483253 9.139271 3.523448 + 22 C 6.885724 9.649301 9.181615 10.846141 4.879676 + 23 H 5.299701 7.971065 7.485177 9.145241 3.524467 + 24 C 7.473716 10.257128 9.795551 11.459834 5.422559 + 25 H 7.627727 10.328069 9.876973 11.507897 5.688641 + 26 H 7.628090 10.333039 9.878434 11.512675 5.689264 + 27 H 8.558128 11.328939 10.879143 12.527906 6.506922 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.430261 0.000000 + 18 C 2.452327 1.400313 0.000000 + 19 C 2.452338 1.400296 2.423507 0.000000 + 20 C 3.720949 2.412946 1.387959 2.788125 0.000000 + 21 H 2.669699 2.153500 1.083982 3.403798 2.151422 + 22 C 3.720957 2.412936 2.788123 1.387960 2.412703 + 23 H 2.669710 2.153486 3.403807 1.083996 3.872099 + 24 C 4.214578 2.784347 2.409436 2.409443 1.392033 + 25 H 4.592876 3.394816 2.143036 3.872277 1.084153 + 26 H 4.592870 3.394788 3.872264 2.143019 3.395717 + 27 H 5.298984 3.868759 3.390876 3.390880 2.149465 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.872083 0.000000 + 23 H 4.295776 2.151443 0.000000 + 24 C 3.394907 1.392041 3.394933 0.000000 + 25 H 2.475162 3.395723 4.956252 2.151554 0.000000 + 26 H 4.956224 1.084141 2.475165 2.151562 4.292091 + 27 H 4.289911 2.149468 4.289934 1.084412 2.477689 + 26 27 + 26 H 0.000000 + 27 H 2.477699 0.000000 + Stoichiometry C15H9IO2 + Framework group C1[X(C15H9IO2)] + Deg. of freedom 75 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.324264 3.058740 -0.003152 + 2 6 0 2.705482 3.227216 -0.005077 + 3 6 0 3.542485 2.120195 -0.004634 + 4 6 0 3.011679 0.831687 -0.002251 + 5 6 0 1.631158 0.703155 -0.000536 + 6 6 0 0.767877 1.783401 -0.000839 + 7 1 0 0.667533 3.921123 -0.003441 + 8 1 0 3.128697 4.225068 -0.006873 + 9 1 0 4.620158 2.233869 -0.005990 + 10 1 0 -0.307157 1.653642 0.000626 + 11 53 0 0.921625 -1.310560 0.003089 + 12 6 0 3.904889 -0.391493 -0.001494 + 13 8 0 3.263474 -1.502043 0.002721 + 14 8 0 5.123003 -0.263340 -0.004593 + 15 6 0 -1.045976 -0.726463 0.001507 + 16 6 0 -2.224443 -0.459118 0.000468 + 17 6 0 -3.610939 -0.108011 -0.000167 + 18 6 0 -4.287426 0.081430 1.211176 + 19 6 0 -4.292648 0.056567 -1.212198 + 20 6 0 -5.630044 0.433242 1.205058 + 21 1 0 -3.756627 -0.047036 2.147533 + 22 6 0 -5.635277 0.408359 -1.207510 + 23 1 0 -3.765839 -0.091014 -2.148008 + 24 6 0 -6.304466 0.597324 -0.001585 + 25 1 0 -6.150924 0.580466 2.144418 + 26 1 0 -6.160192 0.536294 -2.147436 + 27 1 0 -7.353265 0.872949 -0.002154 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6789212 0.1454924 0.1250790 + Basis read from rwf: (5D, 7F) + There are 512 symmetry adapted cartesian basis functions of A symmetry. + There are 490 symmetry adapted basis functions of A symmetry. + 490 basis functions, 777 primitive gaussians, 512 cartesian basis functions + 84 alpha electrons 84 beta electrons + nuclear repulsion energy 1774.2068555694 Hartrees. + NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1774.1917074290 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 27. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1774.1884265791 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 490 RedAO= T EigKep= 1.61D-06 NBF= 490 + NBsUse= 487 1.00D-06 EigRej= 6.65D-07 NBFU= 487 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999999 -0.000500 -0.000188 0.001155 Ang= -0.15 deg. + ExpMin= 4.38D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 19891875. + Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2571. + Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2554 2455. + Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2571. + Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2569 2375. + Error on total polarization charges = 0.05155 + SCF Done: E(RwB97XD) = -7646.96566384 A.U. after 13 cycles + NFock= 13 Conv=0.30D-08 -V/T= 2.0005 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.06 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000063353 0.000017542 -0.000003470 + 2 6 -0.000065745 0.000011224 0.000004255 + 3 6 0.000017060 0.000024618 0.000003866 + 4 6 0.000029255 -0.000056992 -0.000012013 + 5 6 -0.000077978 0.000021401 -0.000003612 + 6 6 0.000017827 -0.000008406 -0.000008882 + 7 1 -0.000010939 0.000008640 0.000001238 + 8 1 -0.000014854 0.000015594 0.000000238 + 9 1 -0.000000841 -0.000007838 -0.000004857 + 10 1 -0.000005365 -0.000011931 -0.000001302 + 11 53 -0.000051152 -0.000007357 0.000008332 + 12 6 0.000189547 0.000051447 0.000017850 + 13 8 -0.000059969 0.000018178 -0.000020702 + 14 8 -0.000072347 0.000044065 0.000008828 + 15 6 0.000017529 -0.000017419 -0.000004730 + 16 6 0.000010382 0.000012029 0.000031759 + 17 6 0.000004786 -0.000010013 -0.000019527 + 18 6 -0.000009408 -0.000013242 0.000003884 + 19 6 -0.000015102 -0.000012747 0.000001450 + 20 6 0.000011674 -0.000008702 -0.000000153 + 21 1 0.000006612 -0.000002107 0.000001259 + 22 6 0.000008722 -0.000009149 -0.000004014 + 23 1 0.000006825 -0.000003084 -0.000000829 + 24 6 -0.000002307 -0.000015235 0.000000381 + 25 1 0.000001257 -0.000012014 0.000000281 + 26 1 0.000000791 -0.000013574 0.000000458 + 27 1 0.000000387 -0.000014929 0.000000012 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000189547 RMS 0.000031328 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000092271 RMS 0.000022972 + Search for a local minimum. + Step number 11 out of a maximum of 162 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 1 3 5 4 + 7 6 8 9 10 + 11 + DE= -3.57D-06 DEPred=-8.67D-06 R= 4.12D-01 + Trust test= 4.12D-01 RLast= 1.80D-02 DXMaxT set to 1.07D-01 + ITU= 0 0 1 1 -1 1 -1 0 0 -1 0 + Eigenvalues --- 0.00230 0.00563 0.01506 0.01602 0.01889 + Eigenvalues --- 0.02001 0.02123 0.02170 0.02180 0.02198 + Eigenvalues --- 0.02206 0.02212 0.02215 0.02218 0.02223 + Eigenvalues --- 0.02232 0.02236 0.02238 0.02253 0.02272 + Eigenvalues --- 0.02613 0.04103 0.06681 0.07847 0.09021 + Eigenvalues --- 0.12867 0.13068 0.15319 0.15968 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 + Eigenvalues --- 0.16049 0.16174 0.21987 0.22002 0.22046 + Eigenvalues --- 0.22328 0.22814 0.23619 0.24599 0.25500 + Eigenvalues --- 0.25729 0.27076 0.30544 0.35147 0.35518 + Eigenvalues --- 0.35539 0.35545 0.35546 0.35552 0.35555 + Eigenvalues --- 0.35574 0.35584 0.36686 0.39172 0.41155 + Eigenvalues --- 0.42212 0.42740 0.43352 0.46138 0.46208 + Eigenvalues --- 0.46719 0.47221 0.47334 0.47508 0.47922 + Eigenvalues --- 0.48574 0.55356 0.85672 1.00504 1.53027 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 + RFO step: Lambda=-4.83817422D-07. + DidBck=T Rises=F RFO-DIIS coefs: 0.45404 0.20665 0.21795 0.12136 + Iteration 1 RMS(Cart)= 0.00139467 RMS(Int)= 0.00000111 + Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000007 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62947 -0.00006 0.00015 -0.00026 -0.00010 2.62937 + R2 2.62941 0.00002 -0.00009 0.00013 0.00004 2.62945 + R3 2.04841 0.00001 -0.00002 0.00003 0.00001 2.04843 + R4 2.62262 0.00001 0.00004 -0.00002 0.00002 2.62264 + R5 2.04826 0.00000 -0.00003 0.00003 0.00001 2.04827 + R6 2.63345 0.00001 -0.00021 0.00024 0.00003 2.63348 + R7 2.04781 0.00000 -0.00003 0.00003 0.00001 2.04781 + R8 2.62009 0.00009 -0.00038 0.00049 0.00011 2.62020 + R9 2.86217 -0.00004 -0.00015 0.00007 -0.00008 2.86209 + R10 2.61315 -0.00002 0.00003 -0.00007 -0.00004 2.61311 + R11 4.03469 0.00003 0.00019 -0.00001 0.00018 4.03487 + R12 2.04627 0.00000 0.00001 -0.00001 0.00001 2.04627 + R13 3.87860 -0.00002 0.00045 -0.00059 -0.00014 3.87846 + R14 2.42353 0.00003 0.00008 -0.00002 0.00006 2.42360 + R15 2.31461 -0.00007 0.00011 -0.00022 -0.00011 2.31451 + R16 2.28357 -0.00001 -0.00002 0.00002 0.00000 2.28357 + R17 2.70280 -0.00000 -0.00008 0.00009 0.00001 2.70281 + R18 2.64621 0.00000 -0.00004 0.00004 -0.00000 2.64621 + R19 2.64618 0.00000 -0.00005 0.00005 0.00000 2.64618 + R20 2.62286 -0.00001 -0.00001 -0.00000 -0.00002 2.62284 + R21 2.04843 0.00000 -0.00002 0.00003 0.00001 2.04843 + R22 2.62286 -0.00001 -0.00001 -0.00000 -0.00001 2.62285 + R23 2.04846 0.00000 -0.00003 0.00003 0.00001 2.04846 + R24 2.63056 0.00000 -0.00004 0.00004 0.00000 2.63056 + R25 2.04875 -0.00000 -0.00001 0.00001 -0.00000 2.04875 + R26 2.63058 0.00000 -0.00004 0.00004 0.00000 2.63058 + R27 2.04873 -0.00000 -0.00001 0.00001 -0.00000 2.04873 + R28 2.04924 -0.00000 -0.00001 0.00001 -0.00000 2.04924 + A1 2.10355 0.00001 -0.00017 0.00021 0.00004 2.10359 + A2 2.10026 -0.00001 0.00014 -0.00017 -0.00003 2.10023 + A3 2.07938 -0.00001 0.00003 -0.00004 -0.00001 2.07937 + A4 2.09680 -0.00000 -0.00001 -0.00001 -0.00002 2.09678 + A5 2.09330 -0.00001 0.00004 -0.00007 -0.00003 2.09327 + A6 2.09308 0.00001 -0.00003 0.00008 0.00005 2.09313 + A7 2.10344 0.00001 0.00004 -0.00003 0.00001 2.10344 + A8 2.11309 0.00002 -0.00012 0.00022 0.00010 2.11319 + A9 2.06666 -0.00003 0.00008 -0.00019 -0.00011 2.06655 + A10 2.05440 -0.00001 0.00002 -0.00001 0.00002 2.05442 + A11 2.12009 -0.00008 0.00019 -0.00036 -0.00017 2.11992 + A12 2.10869 0.00009 -0.00021 0.00037 0.00015 2.10884 + A13 2.15218 -0.00003 0.00006 -0.00013 -0.00008 2.15211 + A14 2.00240 0.00009 0.00022 -0.00017 0.00005 2.00245 + A15 2.12860 -0.00005 -0.00028 0.00031 0.00002 2.12863 + A16 2.05599 0.00002 0.00006 -0.00003 0.00004 2.05603 + A17 2.10229 0.00000 -0.00014 0.00020 0.00006 2.10235 + A18 2.12490 -0.00002 0.00008 -0.00017 -0.00009 2.12481 + A19 1.62099 -0.00003 -0.00049 0.00056 0.00007 1.62106 + A20 1.98710 -0.00007 0.00006 -0.00030 -0.00024 1.98686 + A21 2.09670 -0.00001 -0.00034 0.00038 0.00004 2.09674 + A22 2.19938 0.00008 0.00029 -0.00008 0.00021 2.19959 + A23 2.09571 -0.00001 -0.00003 0.00001 -0.00001 2.09570 + A24 2.09575 0.00001 -0.00001 0.00003 0.00002 2.09577 + A25 2.09170 0.00000 0.00004 -0.00004 -0.00001 2.09169 + A26 2.09185 -0.00000 -0.00002 0.00002 0.00000 2.09185 + A27 2.08823 -0.00000 0.00004 -0.00006 -0.00002 2.08821 + A28 2.10311 0.00000 -0.00002 0.00004 0.00002 2.10312 + A29 2.09186 0.00000 -0.00003 0.00003 0.00001 2.09186 + A30 2.08821 -0.00000 0.00005 -0.00007 -0.00002 2.08819 + A31 2.10312 0.00000 -0.00002 0.00003 0.00001 2.10313 + A32 2.09712 0.00000 -0.00000 0.00000 0.00000 2.09712 + A33 2.08904 -0.00000 -0.00000 -0.00000 -0.00000 2.08904 + A34 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09703 + A35 2.09712 -0.00000 0.00000 -0.00001 -0.00000 2.09711 + A36 2.08903 0.00000 -0.00000 0.00001 0.00000 2.08903 + A37 2.09704 0.00000 -0.00000 0.00000 0.00000 2.09704 + A38 2.09673 0.00000 0.00001 -0.00001 -0.00000 2.09673 + A39 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 + A40 2.09322 -0.00000 -0.00000 0.00000 0.00000 2.09322 + A41 3.20708 -0.00003 -0.00006 -0.00033 -0.00039 3.20669 + A42 3.11666 0.00001 -0.00013 0.00029 0.00016 3.11682 + A43 3.14141 -0.00000 0.00015 -0.00004 0.00010 3.14151 + A44 3.14206 -0.00003 -0.00004 -0.00036 -0.00040 3.14166 + D1 -0.00006 0.00000 0.00003 0.00006 0.00009 0.00003 + D2 3.14159 0.00000 0.00002 0.00004 0.00006 -3.14153 + D3 3.14154 -0.00000 -0.00008 0.00006 -0.00001 3.14153 + D4 0.00000 -0.00000 -0.00009 0.00005 -0.00004 -0.00004 + D5 -0.00000 -0.00000 -0.00002 -0.00002 -0.00003 -0.00004 + D6 -3.14156 -0.00001 -0.00016 0.00001 -0.00015 3.14148 + D7 3.14159 0.00000 0.00009 -0.00003 0.00006 -3.14154 + D8 0.00003 -0.00000 -0.00005 0.00000 -0.00005 -0.00002 + D9 -0.00001 -0.00000 0.00002 -0.00004 -0.00002 -0.00003 + D10 -3.14146 -0.00000 -0.00006 -0.00004 -0.00009 -3.14155 + D11 3.14152 -0.00000 0.00003 -0.00003 0.00001 3.14153 + D12 0.00007 -0.00000 -0.00004 -0.00002 -0.00006 0.00001 + D13 0.00014 -0.00000 -0.00008 -0.00002 -0.00010 0.00004 + D14 -3.14142 0.00000 -0.00003 0.00002 -0.00001 -3.14142 + D15 3.14159 -0.00000 -0.00001 -0.00002 -0.00002 3.14157 + D16 0.00004 0.00000 0.00004 0.00002 0.00006 0.00010 + D17 -0.00021 0.00001 0.00010 0.00006 0.00015 -0.00005 + D18 -3.14158 0.00002 0.00029 0.00016 0.00045 -3.14113 + D19 3.14135 0.00000 0.00005 0.00002 0.00007 3.14142 + D20 -0.00002 0.00001 0.00024 0.00012 0.00036 0.00034 + D21 3.13992 0.00002 0.00153 0.00025 0.00178 -3.14148 + D22 -0.00152 0.00001 0.00197 -0.00030 0.00167 0.00015 + D23 -0.00163 0.00003 0.00158 0.00029 0.00188 0.00024 + D24 3.14012 0.00001 0.00202 -0.00026 0.00176 -3.14131 + D25 0.00014 -0.00000 -0.00005 -0.00004 -0.00009 0.00005 + D26 -3.14149 0.00000 0.00009 -0.00007 0.00002 -3.14147 + D27 3.14149 -0.00002 -0.00026 -0.00015 -0.00041 3.14109 + D28 -0.00014 -0.00001 -0.00012 -0.00018 -0.00029 -0.00043 + D29 -3.14016 -0.00002 -0.00044 -0.00124 -0.00168 3.14135 + D30 0.00166 -0.00001 -0.00025 -0.00114 -0.00139 0.00027 + D31 -1.56461 0.00000 0.00001 0.00014 0.00015 -1.56446 + D32 1.58203 -0.00000 -0.00048 0.00050 0.00002 1.58206 + D33 3.13201 -0.00000 -0.00056 0.00054 -0.00002 3.13200 + D34 -0.00829 0.00000 -0.00027 0.00034 0.00007 -0.00823 + D35 -0.00154 -0.00000 -0.00020 0.00024 0.00004 -0.00149 + D36 3.14135 0.00000 0.00009 0.00004 0.00013 3.14147 + D37 -3.13212 0.00000 0.00056 -0.00055 0.00001 -3.13211 + D38 0.00818 -0.00000 0.00030 -0.00037 -0.00007 0.00811 + D39 0.00143 0.00000 0.00020 -0.00025 -0.00005 0.00138 + D40 -3.14145 -0.00000 -0.00006 -0.00007 -0.00013 -3.14158 + D41 0.00046 0.00000 0.00010 -0.00009 0.00001 0.00047 + D42 -3.14027 0.00000 0.00021 -0.00020 0.00001 -3.14025 + D43 3.14075 -0.00000 -0.00019 0.00012 -0.00008 3.14067 + D44 0.00003 -0.00000 -0.00007 0.00001 -0.00007 -0.00004 + D45 -0.00023 -0.00000 -0.00010 0.00011 0.00001 -0.00023 + D46 3.14027 -0.00000 -0.00020 0.00020 -0.00001 3.14026 + D47 -3.14053 0.00000 0.00016 -0.00007 0.00009 -3.14044 + D48 -0.00003 0.00000 0.00006 0.00001 0.00008 0.00005 + D49 0.00074 -0.00000 0.00000 -0.00006 -0.00005 0.00069 + D50 -3.14081 0.00000 -0.00011 0.00016 0.00004 -3.14077 + D51 3.14146 -0.00000 -0.00011 0.00006 -0.00006 3.14140 + D52 -0.00009 0.00000 -0.00023 0.00027 0.00004 -0.00005 + D53 -0.00085 0.00000 0.00000 0.00005 0.00005 -0.00081 + D54 3.14070 -0.00000 0.00011 -0.00017 -0.00005 3.14065 + D55 -3.14135 0.00000 0.00010 -0.00004 0.00006 -3.14129 + D56 0.00020 -0.00000 0.00022 -0.00025 -0.00004 0.00016 + Item Value Threshold Converged? + Maximum Force 0.000092 0.000450 YES + RMS Force 0.000023 0.000300 YES + Maximum Displacement 0.008317 0.001800 NO + RMS Displacement 0.001395 0.001200 NO + Predicted change in Energy=-2.155353D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.351166 3.029547 0.007925 + 2 6 0 2.733620 3.187090 0.008497 + 3 6 0 3.561827 2.073467 0.004199 + 4 6 0 3.020823 0.789199 -0.000683 + 5 6 0 1.639269 0.671579 -0.001116 + 6 6 0 0.784652 1.758657 0.003092 + 7 1 0 0.701296 3.897115 0.011335 + 8 1 0 3.164682 4.181576 0.012335 + 9 1 0 4.640382 2.178484 0.004612 + 10 1 0 -0.291376 1.637384 0.002757 + 11 53 0 0.913701 -1.336508 -0.007845 + 12 6 0 3.904499 -0.440829 -0.005212 + 13 8 0 3.254202 -1.546240 -0.009564 + 14 8 0 5.123521 -0.322172 -0.004479 + 15 6 0 -1.049163 -0.736940 -0.005400 + 16 6 0 -2.225378 -0.459851 -0.004328 + 17 6 0 -3.608982 -0.097505 -0.002844 + 18 6 0 -4.283663 0.091212 1.209618 + 19 6 0 -4.289570 0.078876 -1.213844 + 20 6 0 -5.623368 0.453950 1.205636 + 21 1 0 -3.753699 -0.046296 2.145168 + 22 6 0 -5.629288 0.441532 -1.207028 + 23 1 0 -3.764120 -0.068063 -2.150523 + 24 6 0 -6.296685 0.629690 0.000018 + 25 1 0 -6.142835 0.600594 2.145868 + 26 1 0 -6.153324 0.578596 -2.146155 + 27 1 0 -7.343197 0.913870 0.001122 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.391402 0.000000 + 3 C 2.408553 1.387841 0.000000 + 4 C 2.794099 2.415046 1.393575 0.000000 + 5 C 2.375520 2.743262 2.379400 1.386552 0.000000 + 6 C 1.391447 2.416387 2.794962 2.437279 1.382797 + 7 H 1.083982 2.152785 3.392401 3.878078 3.359171 + 8 H 2.148495 1.083897 2.145207 3.395450 3.827158 + 9 H 3.397538 2.157092 1.083656 2.133802 3.358195 + 10 H 2.153158 3.398856 3.877802 3.419078 2.158746 + 11 I 4.387944 4.875993 4.317481 2.993100 2.135160 + 12 C 4.308502 3.812209 2.537556 1.514553 2.523634 + 13 O 4.955772 4.761905 3.632781 2.347088 2.743502 + 14 O 5.046270 4.245788 2.859728 2.378339 3.623198 + 15 C 4.466339 5.450472 5.399973 4.346713 3.035064 + 16 C 4.996770 6.155647 6.317398 5.392844 4.026865 + 17 C 5.863586 7.142639 7.492241 6.688839 5.304304 + 18 C 6.467548 7.763337 8.181325 7.436904 6.073206 + 19 C 6.482058 7.776908 8.191853 7.444338 6.080554 + 20 C 7.530759 8.873693 9.403940 8.734394 7.365427 + 21 H 6.331529 7.556814 7.911641 7.155200 5.848588 + 22 C 7.543253 8.885596 9.413123 8.740742 7.371504 + 23 H 6.357691 7.581425 7.930856 7.168833 5.862051 + 24 C 8.015547 9.385455 9.963673 9.318874 7.936065 + 25 H 8.162761 9.489456 10.046720 9.413602 8.073149 + 26 H 8.183189 9.509182 10.061949 9.424032 8.082967 + 27 H 8.948077 10.330044 10.966505 10.364770 8.985734 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.140098 0.000000 + 8 H 3.396346 2.479755 0.000000 + 9 H 3.878520 4.297690 2.487997 0.000000 + 10 H 1.082840 2.468169 4.291543 4.961354 0.000000 + 11 I 3.097873 5.237966 5.959578 5.122839 3.208793 + 12 C 3.817231 5.392451 4.681267 2.720739 4.682349 + 13 O 4.125673 6.012310 5.728557 3.974326 4.765159 + 14 O 4.812037 6.112177 4.911321 2.546917 5.758561 + 15 C 3.096926 4.953671 6.476774 6.393022 2.492333 + 16 C 3.739266 5.248697 7.113077 7.355240 2.852859 + 17 C 4.769632 5.876708 8.012071 8.557581 3.743846 + 18 C 5.470273 6.385186 8.581515 9.243772 4.448091 + 19 C 5.481817 6.402246 8.596599 9.254028 4.460338 + 20 C 6.649142 7.299528 9.620238 10.476691 5.592635 + 21 H 5.333195 6.320658 8.383786 8.943837 4.405948 + 22 C 6.658665 7.314489 9.633726 10.485762 5.602405 + 23 H 5.354090 6.351080 8.411045 8.962547 4.427766 + 24 C 7.170767 7.723208 10.106112 11.046186 6.089268 + 25 H 7.343206 7.890844 10.198297 11.106417 6.317233 + 26 H 7.358486 7.915375 10.220850 11.121580 6.332558 + 27 H 8.171633 8.579844 11.004251 12.050122 7.088840 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.122038 0.000000 + 13 O 2.349880 1.282513 0.000000 + 14 O 4.330298 1.224784 2.234440 0.000000 + 15 C 2.052394 4.962504 4.378805 6.186604 0.000000 + 16 C 3.259196 6.129906 5.586239 7.350189 1.208413 + 17 C 4.689330 7.521321 7.014426 8.735394 2.638477 + 18 C 5.525685 8.294870 7.809421 9.494211 3.553040 + 19 C 5.525556 8.299014 7.810236 9.498931 3.553327 + 20 C 6.885604 9.646088 9.180889 10.842618 4.879363 + 21 H 5.299503 7.964156 7.483540 9.137950 3.523698 + 22 C 6.885504 9.649664 9.181588 10.846763 4.879575 + 23 H 5.299248 7.971764 7.485022 9.146597 3.524194 + 24 C 7.473664 10.257201 9.795622 11.459807 5.422563 + 25 H 7.627945 10.327663 9.877201 11.506793 5.688800 + 26 H 7.627767 10.333570 9.878335 11.513705 5.689106 + 27 H 8.558075 11.328985 10.879206 12.527845 6.506926 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.430265 0.000000 + 18 C 2.452320 1.400312 0.000000 + 19 C 2.452355 1.400297 2.423501 0.000000 + 20 C 3.720938 2.412939 1.387950 2.788115 0.000000 + 21 H 2.669667 2.153490 1.083985 3.403790 2.151425 + 22 C 3.720965 2.412935 2.788119 1.387952 2.412703 + 23 H 2.669715 2.153476 3.403798 1.084000 3.872093 + 24 C 4.214577 2.784343 2.409429 2.409433 1.392033 + 25 H 4.592859 3.394807 2.143025 3.872267 1.084153 + 26 H 4.592881 3.394786 3.872259 2.143013 3.395717 + 27 H 5.298982 3.868754 3.390867 3.390870 2.149464 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.872083 0.000000 + 23 H 4.295758 2.151446 0.000000 + 24 C 3.394909 1.392042 3.394933 0.000000 + 25 H 2.475165 3.395724 4.956245 2.151555 0.000000 + 26 H 4.956223 1.084141 2.475173 2.151563 4.292093 + 27 H 4.289913 2.149468 4.289937 1.084411 2.477690 + 26 27 + 26 H 0.000000 + 27 H 2.477702 0.000000 + Stoichiometry C15H9IO2 + Framework group C1[X(C15H9IO2)] + Deg. of freedom 75 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.324026 3.058681 -0.005195 + 2 6 0 2.705171 3.227310 -0.005407 + 3 6 0 3.542286 2.120360 -0.003751 + 4 6 0 3.011603 0.831786 -0.001823 + 5 6 0 1.631037 0.703086 -0.001684 + 6 6 0 0.767725 1.783279 -0.003291 + 7 1 0 0.667217 3.921013 -0.006423 + 8 1 0 3.128241 4.225229 -0.006842 + 9 1 0 4.619964 2.234028 -0.003855 + 10 1 0 -0.307295 1.653377 -0.003022 + 11 53 0 0.921601 -1.310765 0.002239 + 12 6 0 3.905117 -0.391120 0.000223 + 13 8 0 3.263710 -1.501720 0.001726 + 14 8 0 5.123149 -0.262685 0.000373 + 15 6 0 -1.046009 -0.726959 0.001419 + 16 6 0 -2.224409 -0.459313 0.000972 + 17 6 0 -3.610876 -0.108077 0.000475 + 18 6 0 -4.287148 0.081667 1.211891 + 19 6 0 -4.292758 0.056397 -1.211472 + 20 6 0 -5.629719 0.433619 1.205928 + 21 1 0 -3.756173 -0.046608 2.148179 + 22 6 0 -5.635343 0.408324 -1.206636 + 23 1 0 -3.766070 -0.091302 -2.147336 + 24 6 0 -6.304326 0.597538 -0.000634 + 25 1 0 -6.150423 0.581089 2.145347 + 26 1 0 -6.160386 0.536184 -2.146500 + 27 1 0 -7.353084 0.873316 -0.001082 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6788597 0.1454960 0.1250795 + Basis read from rwf: (5D, 7F) + There are 512 symmetry adapted cartesian basis functions of A symmetry. + There are 490 symmetry adapted basis functions of A symmetry. + 490 basis functions, 777 primitive gaussians, 512 cartesian basis functions + 84 alpha electrons 84 beta electrons + nuclear repulsion energy 1774.1857034818 Hartrees. + NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1774.1705551808 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 27. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1774.1672747285 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 490 RedAO= T EigKep= 1.61D-06 NBF= 490 + NBsUse= 487 1.00D-06 EigRej= 6.65D-07 NBFU= 487 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000023 -0.000005 -0.000009 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 19876428. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2555. + Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2574 2463. + Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2566. + Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2574 2463. + Error on total polarization charges = 0.05155 + SCF Done: E(RwB97XD) = -7646.96566404 A.U. after 10 cycles + NFock= 10 Conv=0.44D-08 -V/T= 2.0005 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.06 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000015176 0.000015009 0.000000084 + 2 6 -0.000029574 0.000013428 -0.000003040 + 3 6 -0.000001828 0.000009127 -0.000001901 + 4 6 0.000010373 -0.000005027 0.000002105 + 5 6 -0.000028240 0.000016615 0.000001133 + 6 6 0.000005926 -0.000011909 0.000004614 + 7 1 -0.000011007 0.000002853 -0.000001543 + 8 1 -0.000011046 0.000011246 -0.000000327 + 9 1 -0.000004564 0.000001740 0.000000268 + 10 1 -0.000006371 -0.000001878 -0.000000904 + 11 53 -0.000000663 0.000023416 -0.000000041 + 12 6 0.000036830 0.000009212 0.000003102 + 13 8 -0.000007918 0.000006355 0.000004498 + 14 8 -0.000003411 0.000023662 -0.000006092 + 15 6 0.000007826 -0.000004058 -0.000004963 + 16 6 0.000008359 0.000002942 0.000002975 + 17 6 0.000007724 -0.000003840 -0.000002650 + 18 6 0.000000115 -0.000012393 0.000005633 + 19 6 -0.000000867 -0.000013750 -0.000003349 + 20 6 0.000003489 -0.000008906 0.000001321 + 21 1 0.000002807 -0.000005071 0.000000432 + 22 6 0.000003527 -0.000009823 -0.000002271 + 23 1 0.000003378 -0.000006454 -0.000000111 + 24 6 -0.000000417 -0.000010242 0.000000857 + 25 1 0.000000380 -0.000011759 0.000000165 + 26 1 0.000000825 -0.000013382 0.000000026 + 27 1 -0.000000831 -0.000017112 -0.000000022 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000036830 RMS 0.000009857 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000044854 RMS 0.000007613 + Search for a local minimum. + Step number 12 out of a maximum of 162 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 1 3 5 4 + 7 6 8 9 10 + 11 12 + DE= -1.99D-07 DEPred=-2.16D-07 R= 9.24D-01 + Trust test= 9.24D-01 RLast= 4.34D-03 DXMaxT set to 1.07D-01 + ITU= 0 0 0 1 1 -1 1 -1 0 0 -1 0 + Eigenvalues --- 0.00229 0.00899 0.01517 0.01605 0.01916 + Eigenvalues --- 0.02122 0.02170 0.02174 0.02190 0.02196 + Eigenvalues --- 0.02206 0.02213 0.02215 0.02223 0.02225 + Eigenvalues --- 0.02233 0.02236 0.02238 0.02269 0.02429 + Eigenvalues --- 0.02523 0.04106 0.06689 0.07879 0.09040 + Eigenvalues --- 0.12906 0.13347 0.14848 0.15550 0.15998 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 + Eigenvalues --- 0.16017 0.16089 0.21522 0.22001 0.22045 + Eigenvalues --- 0.22094 0.22638 0.23523 0.24897 0.25517 + Eigenvalues --- 0.25676 0.27064 0.30979 0.35367 0.35519 + Eigenvalues --- 0.35528 0.35545 0.35546 0.35554 0.35558 + Eigenvalues --- 0.35574 0.35581 0.37464 0.39153 0.41134 + Eigenvalues --- 0.42215 0.42741 0.43484 0.46205 0.46219 + Eigenvalues --- 0.46706 0.46835 0.47334 0.47534 0.47927 + Eigenvalues --- 0.48555 0.55390 0.85530 1.00461 1.48622 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 + RFO step: Lambda=-7.14700598D-08. + DidBck=T Rises=F RFO-DIIS coefs: 0.69624 0.37133 0.00760 -0.03053 -0.04464 + Iteration 1 RMS(Cart)= 0.00147576 RMS(Int)= 0.00000029 + Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000002 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62937 -0.00002 0.00002 -0.00008 -0.00006 2.62931 + R2 2.62945 0.00000 0.00001 0.00001 0.00002 2.62947 + R3 2.04843 0.00000 -0.00000 0.00001 0.00001 2.04844 + R4 2.62264 0.00002 -0.00001 0.00005 0.00004 2.62268 + R5 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 + R6 2.63348 -0.00000 0.00001 -0.00002 -0.00001 2.63347 + R7 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 + R8 2.62020 0.00001 0.00001 0.00003 0.00004 2.62024 + R9 2.86209 0.00001 0.00005 -0.00006 -0.00001 2.86208 + R10 2.61311 -0.00002 -0.00001 -0.00004 -0.00005 2.61306 + R11 4.03487 -0.00002 -0.00010 0.00003 -0.00008 4.03479 + R12 2.04627 0.00000 -0.00001 0.00002 0.00001 2.04628 + R13 3.87846 -0.00002 -0.00010 -0.00007 -0.00017 3.87830 + R14 2.42360 0.00001 -0.00009 0.00011 0.00003 2.42362 + R15 2.31451 -0.00001 0.00005 -0.00008 -0.00004 2.31447 + R16 2.28357 -0.00001 -0.00001 -0.00000 -0.00001 2.28355 + R17 2.70281 -0.00001 0.00001 -0.00003 -0.00002 2.70279 + R18 2.64621 0.00000 0.00001 -0.00001 0.00000 2.64621 + R19 2.64618 0.00000 0.00001 -0.00001 0.00000 2.64618 + R20 2.62284 -0.00000 0.00001 -0.00002 -0.00001 2.62284 + R21 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 + R22 2.62285 -0.00000 0.00001 -0.00002 -0.00001 2.62284 + R23 2.04846 0.00000 0.00000 -0.00000 0.00000 2.04847 + R24 2.63056 0.00000 0.00001 -0.00000 0.00000 2.63056 + R25 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 + R26 2.63058 0.00000 0.00001 -0.00000 0.00001 2.63058 + R27 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 + R28 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 + A1 2.10359 -0.00000 0.00001 -0.00002 -0.00000 2.10358 + A2 2.10023 0.00000 -0.00001 0.00003 0.00002 2.10025 + A3 2.07937 -0.00000 -0.00001 -0.00001 -0.00002 2.07935 + A4 2.09678 0.00000 0.00001 -0.00001 -0.00000 2.09678 + A5 2.09327 -0.00000 0.00002 -0.00004 -0.00003 2.09325 + A6 2.09313 0.00000 -0.00003 0.00006 0.00003 2.09316 + A7 2.10344 0.00001 -0.00001 0.00003 0.00002 2.10347 + A8 2.11319 0.00001 -0.00006 0.00014 0.00008 2.11327 + A9 2.06655 -0.00001 0.00007 -0.00017 -0.00010 2.06645 + A10 2.05442 -0.00001 -0.00002 -0.00002 -0.00005 2.05437 + A11 2.11992 -0.00001 0.00008 -0.00014 -0.00006 2.11986 + A12 2.10884 0.00003 -0.00005 0.00016 0.00011 2.10895 + A13 2.15211 0.00001 0.00005 -0.00003 0.00002 2.15213 + A14 2.00245 0.00001 -0.00010 0.00011 0.00001 2.00246 + A15 2.12863 -0.00002 0.00004 -0.00008 -0.00003 2.12859 + A16 2.05603 0.00000 -0.00005 0.00005 0.00001 2.05604 + A17 2.10235 0.00000 -0.00001 0.00003 0.00002 2.10237 + A18 2.12481 -0.00000 0.00005 -0.00009 -0.00003 2.12477 + A19 1.62106 -0.00004 -0.00003 -0.00009 -0.00012 1.62094 + A20 1.98686 -0.00001 0.00008 -0.00021 -0.00013 1.98673 + A21 2.09674 -0.00001 0.00004 -0.00006 -0.00002 2.09672 + A22 2.19959 0.00002 -0.00012 0.00027 0.00015 2.19973 + A23 2.09570 -0.00000 0.00000 -0.00001 -0.00001 2.09569 + A24 2.09577 -0.00000 -0.00001 0.00000 -0.00000 2.09576 + A25 2.09169 0.00000 0.00000 0.00001 0.00001 2.09170 + A26 2.09185 -0.00000 -0.00000 -0.00001 -0.00001 2.09185 + A27 2.08821 0.00000 0.00001 -0.00001 -0.00000 2.08821 + A28 2.10312 0.00000 -0.00001 0.00002 0.00001 2.10313 + A29 2.09186 -0.00000 -0.00000 -0.00001 -0.00001 2.09186 + A30 2.08819 0.00000 0.00001 -0.00001 -0.00000 2.08818 + A31 2.10313 0.00000 -0.00001 0.00002 0.00001 2.10314 + A32 2.09712 -0.00000 0.00000 -0.00000 -0.00000 2.09712 + A33 2.08904 0.00000 -0.00000 0.00000 -0.00000 2.08904 + A34 2.09703 -0.00000 -0.00000 0.00000 0.00000 2.09703 + A35 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 + A36 2.08903 -0.00000 -0.00000 0.00000 -0.00000 2.08903 + A37 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 + A38 2.09673 0.00000 0.00000 0.00000 0.00001 2.09673 + A39 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 + A40 2.09322 -0.00000 -0.00000 -0.00000 -0.00000 2.09322 + A41 3.20669 -0.00002 -0.00084 -0.00003 -0.00086 3.20582 + A42 3.11682 -0.00000 0.00001 0.00000 0.00001 3.11683 + A43 3.14151 -0.00000 -0.00013 0.00013 0.00000 3.14151 + A44 3.14166 -0.00000 -0.00012 0.00006 -0.00005 3.14161 + D1 0.00003 -0.00000 -0.00003 0.00001 -0.00002 0.00001 + D2 -3.14153 -0.00000 -0.00001 0.00001 -0.00000 -3.14153 + D3 3.14153 0.00000 0.00001 0.00000 0.00001 3.14154 + D4 -0.00004 0.00000 0.00003 0.00001 0.00003 -0.00000 + D5 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 + D6 3.14148 0.00000 0.00005 0.00002 0.00007 3.14155 + D7 -3.14154 -0.00000 -0.00003 0.00001 -0.00002 -3.14155 + D8 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00002 + D9 -0.00003 -0.00000 0.00001 -0.00002 -0.00002 -0.00005 + D10 -3.14155 0.00000 0.00004 -0.00003 0.00001 -3.14154 + D11 3.14153 -0.00000 -0.00001 -0.00003 -0.00003 3.14150 + D12 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 + D13 0.00004 0.00000 0.00003 0.00003 0.00005 0.00010 + D14 -3.14142 -0.00000 0.00001 0.00001 0.00002 -3.14140 + D15 3.14157 0.00000 -0.00001 0.00003 0.00002 3.14159 + D16 0.00010 -0.00000 -0.00002 0.00001 -0.00001 0.00009 + D17 -0.00005 -0.00000 -0.00004 -0.00002 -0.00006 -0.00011 + D18 -3.14113 -0.00001 -0.00012 -0.00001 -0.00013 -3.14125 + D19 3.14142 0.00000 -0.00003 0.00000 -0.00003 3.14139 + D20 0.00034 -0.00000 -0.00010 0.00001 -0.00009 0.00025 + D21 -3.14148 -0.00000 -0.00069 0.00006 -0.00063 3.14108 + D22 0.00015 -0.00001 -0.00060 -0.00007 -0.00068 -0.00053 + D23 0.00024 -0.00001 -0.00070 0.00004 -0.00066 -0.00042 + D24 -3.14131 -0.00001 -0.00062 -0.00009 -0.00071 3.14116 + D25 0.00005 0.00000 0.00003 -0.00000 0.00003 0.00008 + D26 -3.14147 -0.00000 -0.00001 -0.00002 -0.00003 -3.14149 + D27 3.14109 0.00000 0.00011 -0.00001 0.00010 3.14119 + D28 -0.00043 0.00000 0.00007 -0.00002 0.00005 -0.00038 + D29 3.14135 0.00001 0.00048 0.00010 0.00058 -3.14125 + D30 0.00027 0.00001 0.00041 0.00011 0.00052 0.00079 + D31 -1.56446 0.00001 0.00033 0.00058 0.00091 -1.56355 + D32 1.58206 -0.00000 -0.00014 0.00055 0.00042 1.58247 + D33 3.13200 -0.00000 -0.00003 -0.00008 -0.00012 3.13188 + D34 -0.00823 0.00000 -0.00010 0.00008 -0.00002 -0.00825 + D35 -0.00149 -0.00000 0.00002 -0.00007 -0.00005 -0.00155 + D36 3.14147 -0.00000 -0.00005 0.00009 0.00004 3.14151 + D37 -3.13211 0.00000 0.00003 0.00008 0.00011 -3.13200 + D38 0.00811 -0.00000 0.00009 -0.00008 0.00002 0.00813 + D39 0.00138 0.00000 -0.00002 0.00006 0.00005 0.00142 + D40 -3.14158 0.00000 0.00004 -0.00009 -0.00005 3.14156 + D41 0.00047 0.00000 -0.00002 0.00006 0.00004 0.00051 + D42 -3.14025 0.00000 -0.00003 0.00007 0.00003 -3.14022 + D43 3.14067 -0.00000 0.00005 -0.00010 -0.00006 3.14062 + D44 -0.00004 -0.00000 0.00004 -0.00010 -0.00007 -0.00011 + D45 -0.00023 -0.00000 0.00002 -0.00005 -0.00003 -0.00025 + D46 3.14026 -0.00000 0.00002 -0.00005 -0.00002 3.14024 + D47 -3.14044 0.00000 -0.00004 0.00011 0.00007 -3.14037 + D48 0.00005 0.00000 -0.00004 0.00011 0.00007 0.00012 + D49 0.00069 -0.00000 0.00003 -0.00005 -0.00002 0.00067 + D50 -3.14077 -0.00000 0.00002 -0.00004 -0.00003 -3.14079 + D51 3.14140 0.00000 0.00004 -0.00005 -0.00001 3.14139 + D52 -0.00005 -0.00000 0.00003 -0.00005 -0.00002 -0.00007 + D53 -0.00081 -0.00000 -0.00003 0.00004 0.00001 -0.00079 + D54 3.14065 0.00000 -0.00002 0.00004 0.00002 3.14067 + D55 -3.14129 -0.00000 -0.00003 0.00004 0.00001 -3.14128 + D56 0.00016 0.00000 -0.00002 0.00004 0.00002 0.00018 + Item Value Threshold Converged? + Maximum Force 0.000045 0.000450 YES + RMS Force 0.000008 0.000300 YES + Maximum Displacement 0.004637 0.001800 NO + RMS Displacement 0.001476 0.001200 NO + Predicted change in Energy=-3.554335D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.349554 3.028684 0.008976 + 2 6 0 2.731899 3.186906 0.008884 + 3 6 0 3.560664 2.073673 0.003956 + 4 6 0 3.020318 0.789133 -0.000881 + 5 6 0 1.638800 0.670867 -0.000687 + 6 6 0 0.783667 1.757504 0.004162 + 7 1 0 0.699237 3.895919 0.012866 + 8 1 0 3.162446 4.181617 0.012712 + 9 1 0 4.639173 2.179138 0.003858 + 10 1 0 -0.292302 1.635669 0.004282 + 11 53 0 0.914156 -1.337510 -0.007648 + 12 6 0 3.904696 -0.440383 -0.006062 + 13 8 0 3.254882 -1.546098 -0.009548 + 14 8 0 5.123629 -0.321004 -0.006631 + 15 6 0 -1.048821 -0.738614 -0.005289 + 16 6 0 -2.224880 -0.460897 -0.004277 + 17 6 0 -3.608287 -0.097828 -0.002923 + 18 6 0 -4.282784 0.091965 1.209476 + 19 6 0 -4.288833 0.078261 -1.213990 + 20 6 0 -5.622258 0.455540 1.205360 + 21 1 0 -3.752830 -0.045283 2.145071 + 22 6 0 -5.628321 0.441751 -1.207304 + 23 1 0 -3.763499 -0.069474 -2.150610 + 24 6 0 -6.295534 0.631003 -0.000324 + 25 1 0 -6.141581 0.603047 2.145537 + 26 1 0 -6.152324 0.578609 -2.146480 + 27 1 0 -7.341874 0.915816 0.000678 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.391370 0.000000 + 3 C 2.408542 1.387863 0.000000 + 4 C 2.794126 2.415077 1.393571 0.000000 + 5 C 2.375513 2.743248 2.379380 1.386572 0.000000 + 6 C 1.391456 2.416365 2.794937 2.437289 1.382771 + 7 H 1.083986 2.152773 3.392407 3.878109 3.359156 + 8 H 2.148451 1.083898 2.145246 3.395486 3.827145 + 9 H 3.397550 2.157155 1.083653 2.133735 3.358145 + 10 H 2.153186 3.398846 3.877782 3.419080 2.158709 + 11 I 4.387881 4.875941 4.317442 2.993089 2.135119 + 12 C 4.308526 3.812204 2.537506 1.514549 2.523725 + 13 O 4.955729 4.761847 3.632689 2.346998 2.743490 + 14 O 5.046216 4.245709 2.859624 2.378309 3.623241 + 15 C 4.465977 5.450115 5.399666 4.346485 3.034792 + 16 C 4.995391 6.154372 6.316378 5.392096 4.026031 + 17 C 5.861348 7.140558 7.490615 6.687683 5.303094 + 18 C 6.464422 7.760532 8.179249 7.435477 6.071637 + 19 C 6.480127 7.774944 8.190217 7.443162 6.079483 + 20 C 7.527189 8.870392 9.401477 8.732721 7.363686 + 21 H 6.328230 7.553942 7.909585 7.153803 5.846949 + 22 C 7.540710 8.883033 9.411045 8.739285 7.370174 + 23 H 6.356549 7.580080 7.929602 7.167895 5.861323 + 24 C 8.012262 9.382285 9.961222 9.317194 7.934434 + 25 H 8.158781 9.485792 10.044036 9.411808 8.071257 + 26 H 8.180894 9.506746 10.059906 9.422594 8.081741 + 27 H 8.944563 10.326607 10.963848 10.362966 8.984013 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.140099 0.000000 + 8 H 3.396319 2.479722 0.000000 + 9 H 3.878492 4.297734 2.488116 0.000000 + 10 H 1.082846 2.468189 4.291527 4.961331 0.000000 + 11 I 3.097786 5.237881 5.959529 5.122763 3.208656 + 12 C 3.817280 5.392480 4.681257 2.720560 4.682402 + 13 O 4.125637 6.012269 5.728504 3.974144 4.765118 + 14 O 4.812024 6.112125 4.911233 2.546668 5.758559 + 15 C 3.096564 4.953276 6.476401 6.392702 2.491913 + 16 C 3.738012 5.247152 7.111716 7.354255 2.851406 + 17 C 4.767763 5.874098 8.009788 8.556004 3.741766 + 18 C 5.467699 6.381417 8.578400 9.241814 4.445161 + 19 C 5.480329 6.400041 8.594409 9.252357 4.458919 + 20 C 6.646342 7.295173 9.616500 10.474319 5.589608 + 21 H 5.330416 6.316666 8.380613 8.941954 4.402706 + 22 C 6.656760 7.311504 9.630816 10.483647 5.600578 + 23 H 5.353281 6.349881 8.409545 8.961187 4.427220 + 24 C 7.168271 7.719241 10.102495 11.043756 6.086720 + 25 H 7.340117 7.885942 10.194116 11.103850 6.313900 + 26 H 7.356835 7.912724 10.218058 11.119444 6.331114 + 27 H 8.169019 8.575583 11.000287 12.047467 7.086230 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.122206 0.000000 + 13 O 2.350003 1.282527 0.000000 + 14 O 4.330468 1.224765 2.234519 0.000000 + 15 C 2.052306 4.962486 4.378803 6.186561 0.000000 + 16 C 3.259142 6.129610 5.586187 7.349841 1.208405 + 17 C 4.689277 7.520788 7.014316 8.734768 2.638461 + 18 C 5.525665 8.294320 7.809333 9.493685 3.553031 + 19 C 5.525464 8.298312 7.810049 9.497976 3.553297 + 20 C 6.885573 9.645365 9.180750 10.841864 4.879344 + 21 H 5.299509 7.963741 7.483506 9.137689 3.523693 + 22 C 6.885416 9.648811 9.181366 10.845637 4.879541 + 23 H 5.299118 7.971064 7.484801 9.145543 3.524149 + 24 C 7.473601 10.256343 9.795423 11.458780 5.422533 + 25 H 7.627934 10.326945 9.877081 11.506113 5.688788 + 26 H 7.627663 10.332636 9.878076 11.512400 5.689070 + 27 H 8.558012 11.328047 10.878987 12.526712 6.506895 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.430257 0.000000 + 18 C 2.452309 1.400314 0.000000 + 19 C 2.452345 1.400297 2.423512 0.000000 + 20 C 3.720921 2.412932 1.387946 2.788120 0.000000 + 21 H 2.669655 2.153492 1.083986 3.403799 2.151428 + 22 C 3.720949 2.412928 2.788126 1.387948 2.412711 + 23 H 2.669701 2.153475 3.403806 1.084001 3.872100 + 24 C 4.214556 2.784331 2.409427 2.409431 1.392035 + 25 H 4.592844 3.394802 2.143021 3.872272 1.084153 + 26 H 4.592866 3.394779 3.872266 2.143008 3.395725 + 27 H 5.298961 3.868741 3.390863 3.390866 2.149463 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.872091 0.000000 + 23 H 4.295762 2.151451 0.000000 + 24 C 3.394911 1.392045 3.394937 0.000000 + 25 H 2.475170 3.395732 4.956252 2.151558 0.000000 + 26 H 4.956230 1.084140 2.475179 2.151567 4.292099 + 27 H 4.289915 2.149469 4.289942 1.084411 2.477690 + 26 27 + 26 H 0.000000 + 27 H 2.477705 0.000000 + Stoichiometry C15H9IO2 + Framework group C1[X(C15H9IO2)] + Deg. of freedom 75 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.321687 3.058367 -0.004790 + 2 6 0 2.702687 3.227921 -0.005681 + 3 6 0 3.540557 2.121514 -0.004392 + 4 6 0 3.010768 0.832578 -0.002138 + 5 6 0 1.630266 0.702984 -0.001367 + 6 6 0 0.766247 1.782579 -0.002590 + 7 1 0 0.664276 3.920246 -0.005744 + 8 1 0 3.125058 4.226136 -0.007342 + 9 1 0 4.618164 2.235821 -0.005013 + 10 1 0 -0.308687 1.651924 -0.001855 + 11 53 0 0.922122 -1.311278 0.002764 + 12 6 0 3.905202 -0.389652 -0.000455 + 13 8 0 3.264482 -1.500663 0.002151 + 14 8 0 5.123115 -0.260282 -0.001617 + 15 6 0 -1.045702 -0.728502 0.001692 + 16 6 0 -2.224000 -0.460441 0.001098 + 17 6 0 -3.610338 -0.108732 0.000362 + 18 6 0 -4.286493 0.082237 1.211652 + 19 6 0 -4.292182 0.055053 -1.211701 + 20 6 0 -5.628904 0.434783 1.205445 + 21 1 0 -3.755526 -0.045471 2.148023 + 22 6 0 -5.634608 0.407573 -1.207105 + 23 1 0 -3.765559 -0.093556 -2.147458 + 24 6 0 -6.303474 0.598031 -0.001230 + 25 1 0 -6.149515 0.583233 2.144761 + 26 1 0 -6.159620 0.534920 -2.147055 + 27 1 0 -7.352115 0.874252 -0.001867 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6786682 0.1455348 0.1251016 + Basis read from rwf: (5D, 7F) + There are 512 symmetry adapted cartesian basis functions of A symmetry. + There are 490 symmetry adapted basis functions of A symmetry. + 490 basis functions, 777 primitive gaussians, 512 cartesian basis functions + 84 alpha electrons 84 beta electrons + nuclear repulsion energy 1774.2364783628 Hartrees. + NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1774.2213286083 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 27. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1774.2180486107 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 490 RedAO= T EigKep= 1.61D-06 NBF= 490 + NBsUse= 487 1.00D-06 EigRej= 6.66D-07 NBFU= 487 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000109 -0.000001 -0.000098 Ang= 0.02 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 19860987. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2567. + Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 2570 2476. + Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2567. + Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 2570 2476. + Error on total polarization charges = 0.05155 + SCF Done: E(RwB97XD) = -7646.96566447 A.U. after 10 cycles + NFock= 10 Conv=0.43D-08 -V/T= 2.0005 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.06 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000007799 0.000009965 -0.000000952 + 2 6 -0.000002079 0.000010476 -0.000000369 + 3 6 -0.000008388 0.000012105 0.000000439 + 4 6 0.000002174 0.000027175 0.000000577 + 5 6 -0.000001938 0.000002060 0.000000012 + 6 6 -0.000002075 0.000002842 -0.000001215 + 7 1 -0.000008048 0.000002209 -0.000000489 + 8 1 -0.000007073 0.000009161 -0.000001139 + 9 1 -0.000002556 0.000013606 -0.000000702 + 10 1 0.000000434 0.000005421 -0.000000136 + 11 53 0.000015548 0.000015388 0.000004052 + 12 6 -0.000035175 0.000002170 -0.000005938 + 13 8 0.000026435 0.000006608 -0.000000189 + 14 8 0.000016763 0.000002125 0.000004591 + 15 6 -0.000004075 -0.000008067 -0.000000419 + 16 6 0.000003324 -0.000000386 0.000000357 + 17 6 0.000003681 -0.000008156 -0.000000773 + 18 6 0.000004866 -0.000005998 0.000003141 + 19 6 0.000004271 -0.000007647 -0.000001563 + 20 6 -0.000000528 -0.000010650 0.000000125 + 21 1 0.000001388 -0.000007327 -0.000000272 + 22 6 -0.000000584 -0.000012424 -0.000000345 + 23 1 0.000002000 -0.000008550 0.000000455 + 24 6 0.000000277 -0.000011276 0.000000458 + 25 1 -0.000000342 -0.000011897 0.000000250 + 26 1 0.000000171 -0.000013254 0.000000125 + 27 1 -0.000000671 -0.000015677 -0.000000083 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000035175 RMS 0.000008550 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000042078 RMS 0.000006810 + Search for a local minimum. + Step number 13 out of a maximum of 162 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 1 3 5 4 + 7 6 8 9 10 + 11 12 13 + DE= -4.39D-07 DEPred=-3.55D-08 R= 1.23D+01 + Trust test= 1.23D+01 RLast= 2.10D-03 DXMaxT set to 1.07D-01 + ITU= 0 0 0 0 1 1 -1 1 -1 0 0 -1 0 + Eigenvalues --- 0.00218 0.00943 0.01516 0.01623 0.01913 + Eigenvalues --- 0.02116 0.02169 0.02176 0.02190 0.02203 + Eigenvalues --- 0.02208 0.02213 0.02214 0.02221 0.02225 + Eigenvalues --- 0.02229 0.02235 0.02236 0.02266 0.02314 + Eigenvalues --- 0.02568 0.04105 0.06764 0.07941 0.09082 + Eigenvalues --- 0.12856 0.13147 0.14907 0.15549 0.15991 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 + Eigenvalues --- 0.16019 0.16134 0.21865 0.22001 0.22046 + Eigenvalues --- 0.22240 0.22563 0.23474 0.24885 0.25583 + Eigenvalues --- 0.25704 0.29372 0.34616 0.35513 0.35519 + Eigenvalues --- 0.35537 0.35546 0.35552 0.35556 0.35573 + Eigenvalues --- 0.35582 0.35800 0.38248 0.40963 0.41491 + Eigenvalues --- 0.42214 0.42742 0.44208 0.46193 0.46208 + Eigenvalues --- 0.46730 0.47055 0.47334 0.47541 0.48040 + Eigenvalues --- 0.48921 0.55553 0.85716 1.00366 1.52504 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 + RFO step: Lambda=-1.23146936D-08. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 6 + DidBck=F Rises=F RFO-DIIS coefs: 1.16879 0.01009 -0.16141 -0.01069 -0.00679 + RFO-DIIS coefs: 0.00000 + Iteration 1 RMS(Cart)= 0.00039801 RMS(Int)= 0.00000003 + Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62931 0.00000 -0.00003 0.00004 0.00000 2.62931 + R2 2.62947 0.00000 0.00001 -0.00001 0.00000 2.62947 + R3 2.04844 -0.00000 0.00000 -0.00001 -0.00000 2.04843 + R4 2.62268 0.00000 0.00001 -0.00001 0.00000 2.62268 + R5 2.04827 -0.00000 0.00000 -0.00000 -0.00000 2.04827 + R6 2.63347 0.00000 0.00001 -0.00001 0.00000 2.63347 + R7 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 + R8 2.62024 -0.00001 0.00004 -0.00003 0.00001 2.62025 + R9 2.86208 0.00002 -0.00001 0.00005 0.00004 2.86213 + R10 2.61306 0.00000 -0.00001 0.00002 0.00000 2.61306 + R11 4.03479 -0.00000 0.00002 -0.00006 -0.00004 4.03475 + R12 2.04628 -0.00000 0.00000 -0.00001 -0.00000 2.04628 + R13 3.87830 0.00000 -0.00006 0.00007 0.00001 3.87831 + R14 2.42362 -0.00001 0.00002 -0.00004 -0.00002 2.42361 + R15 2.31447 0.00001 -0.00003 0.00005 0.00002 2.31449 + R16 2.28355 -0.00000 -0.00000 -0.00000 -0.00000 2.28355 + R17 2.70279 -0.00000 0.00000 -0.00000 -0.00000 2.70279 + R18 2.64621 0.00000 0.00000 0.00000 0.00000 2.64621 + R19 2.64618 0.00000 0.00000 0.00000 0.00000 2.64618 + R20 2.62284 0.00000 -0.00000 0.00001 0.00000 2.62284 + R21 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 + R22 2.62284 0.00000 -0.00000 0.00001 0.00000 2.62285 + R23 2.04847 -0.00000 0.00000 -0.00000 0.00000 2.04847 + R24 2.63056 0.00000 0.00000 0.00000 0.00000 2.63057 + R25 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 + R26 2.63058 0.00000 0.00000 0.00000 0.00000 2.63059 + R27 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 + R28 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 + A1 2.10358 -0.00000 0.00001 -0.00001 -0.00000 2.10358 + A2 2.10025 0.00000 -0.00001 0.00002 0.00001 2.10026 + A3 2.07935 -0.00000 -0.00000 -0.00000 -0.00001 2.07934 + A4 2.09678 -0.00000 -0.00000 0.00000 -0.00000 2.09678 + A5 2.09325 0.00000 -0.00001 0.00002 0.00000 2.09325 + A6 2.09316 -0.00000 0.00002 -0.00002 -0.00000 2.09316 + A7 2.10347 -0.00000 0.00000 0.00000 0.00000 2.10347 + A8 2.11327 -0.00000 0.00004 -0.00004 -0.00000 2.11326 + A9 2.06645 0.00000 -0.00005 0.00004 -0.00000 2.06645 + A10 2.05437 0.00000 -0.00000 -0.00000 -0.00001 2.05437 + A11 2.11986 0.00002 -0.00005 0.00008 0.00002 2.11989 + A12 2.10895 -0.00002 0.00006 -0.00008 -0.00002 2.10893 + A13 2.15213 0.00000 -0.00002 0.00002 0.00000 2.15213 + A14 2.00246 -0.00003 0.00001 -0.00005 -0.00004 2.00242 + A15 2.12859 0.00003 0.00001 0.00003 0.00004 2.12863 + A16 2.05604 -0.00000 0.00001 -0.00001 -0.00000 2.05604 + A17 2.10237 -0.00000 0.00002 -0.00003 -0.00001 2.10236 + A18 2.12477 0.00000 -0.00003 0.00004 0.00001 2.12479 + A19 1.62094 0.00004 0.00002 0.00006 0.00008 1.62102 + A20 1.98673 0.00002 -0.00007 0.00014 0.00007 1.98680 + A21 2.09672 0.00001 0.00001 -0.00001 0.00001 2.09673 + A22 2.19973 -0.00003 0.00006 -0.00013 -0.00008 2.19966 + A23 2.09569 -0.00000 -0.00000 0.00000 -0.00000 2.09569 + A24 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 + A25 2.09170 0.00000 -0.00000 0.00000 0.00000 2.09170 + A26 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09184 + A27 2.08821 0.00000 -0.00001 0.00001 0.00000 2.08821 + A28 2.10313 0.00000 0.00001 -0.00000 0.00000 2.10313 + A29 2.09186 -0.00000 0.00000 -0.00000 -0.00000 2.09185 + A30 2.08818 0.00000 -0.00001 0.00001 0.00000 2.08818 + A31 2.10314 0.00000 0.00001 -0.00000 0.00000 2.10315 + A32 2.09712 -0.00000 0.00000 -0.00000 0.00000 2.09712 + A33 2.08904 0.00000 -0.00000 0.00000 0.00000 2.08904 + A34 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09702 + A35 2.09711 0.00000 -0.00000 0.00000 0.00000 2.09711 + A36 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 + A37 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 + A38 2.09673 0.00000 0.00000 0.00000 0.00000 2.09674 + A39 2.09323 -0.00000 -0.00000 -0.00000 -0.00000 2.09323 + A40 2.09322 -0.00000 -0.00000 -0.00000 -0.00000 2.09322 + A41 3.20582 0.00001 -0.00009 0.00013 0.00004 3.20587 + A42 3.11683 0.00001 0.00003 0.00005 0.00008 3.11691 + A43 3.14151 0.00000 0.00002 -0.00003 -0.00001 3.14151 + A44 3.14161 0.00000 -0.00005 0.00005 -0.00000 3.14161 + D1 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 + D2 -3.14153 0.00000 0.00001 -0.00000 0.00001 -3.14153 + D3 3.14154 -0.00000 0.00000 -0.00001 -0.00001 3.14153 + D4 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 + D5 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 + D6 3.14155 -0.00000 -0.00001 -0.00001 -0.00002 3.14153 + D7 -3.14155 0.00000 0.00001 0.00001 0.00001 -3.14154 + D8 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 + D9 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00005 + D10 -3.14154 -0.00000 -0.00001 0.00001 -0.00000 -3.14154 + D11 3.14150 0.00000 -0.00001 0.00001 0.00000 3.14150 + D12 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 + D13 0.00010 -0.00000 -0.00000 -0.00000 -0.00001 0.00009 + D14 -3.14140 -0.00000 0.00000 0.00001 0.00001 -3.14140 + D15 3.14159 -0.00000 0.00000 -0.00001 -0.00000 3.14159 + D16 0.00009 -0.00000 0.00001 0.00000 0.00001 0.00010 + D17 -0.00011 0.00000 0.00001 -0.00000 0.00001 -0.00010 + D18 -3.14125 0.00000 0.00004 0.00001 0.00005 -3.14120 + D19 3.14139 0.00000 0.00001 -0.00002 -0.00001 3.14138 + D20 0.00025 0.00000 0.00004 0.00000 0.00004 0.00028 + D21 3.14108 0.00000 0.00016 -0.00000 0.00016 3.14123 + D22 -0.00053 0.00000 0.00010 0.00009 0.00019 -0.00034 + D23 -0.00042 0.00000 0.00016 0.00001 0.00017 -0.00025 + D24 3.14116 0.00000 0.00011 0.00010 0.00021 3.14137 + D25 0.00008 -0.00000 -0.00001 0.00001 -0.00000 0.00007 + D26 -3.14149 0.00000 -0.00000 0.00002 0.00001 -3.14148 + D27 3.14119 -0.00000 -0.00004 -0.00001 -0.00005 3.14113 + D28 -0.00038 -0.00000 -0.00004 0.00000 -0.00003 -0.00042 + D29 -3.14125 0.00000 -0.00018 0.00008 -0.00009 -3.14135 + D30 0.00079 0.00000 -0.00015 0.00010 -0.00005 0.00074 + D31 -1.56355 -0.00000 0.00013 0.00015 0.00029 -1.56326 + D32 1.58247 0.00000 0.00011 0.00030 0.00042 1.58289 + D33 3.13188 0.00000 0.00001 0.00003 0.00004 3.13191 + D34 -0.00825 -0.00000 0.00003 -0.00002 0.00001 -0.00824 + D35 -0.00155 0.00000 0.00000 -0.00001 -0.00001 -0.00156 + D36 3.14151 -0.00000 0.00003 -0.00007 -0.00004 3.14148 + D37 -3.13200 -0.00000 -0.00001 -0.00003 -0.00004 -3.13204 + D38 0.00813 0.00000 -0.00003 0.00002 -0.00001 0.00812 + D39 0.00142 -0.00000 -0.00001 0.00001 0.00000 0.00143 + D40 3.14156 0.00000 -0.00003 0.00006 0.00003 3.14159 + D41 0.00051 -0.00000 0.00001 -0.00001 0.00000 0.00051 + D42 -3.14022 -0.00000 0.00000 -0.00002 -0.00002 -3.14023 + D43 3.14062 0.00000 -0.00002 0.00005 0.00003 3.14065 + D44 -0.00011 0.00000 -0.00002 0.00004 0.00001 -0.00009 + D45 -0.00025 0.00000 -0.00000 0.00001 0.00001 -0.00025 + D46 3.14024 0.00000 0.00000 0.00002 0.00002 3.14026 + D47 -3.14037 -0.00000 0.00002 -0.00004 -0.00002 -3.14040 + D48 0.00012 -0.00000 0.00002 -0.00004 -0.00001 0.00011 + D49 0.00067 0.00000 -0.00001 0.00002 0.00001 0.00068 + D50 -3.14079 -0.00000 0.00000 -0.00002 -0.00002 -3.14081 + D51 3.14139 0.00000 -0.00001 0.00004 0.00003 3.14141 + D52 -0.00007 -0.00000 0.00001 -0.00001 -0.00000 -0.00007 + D53 -0.00079 -0.00000 0.00001 -0.00003 -0.00001 -0.00081 + D54 3.14067 0.00000 -0.00001 0.00002 0.00001 3.14068 + D55 -3.14128 -0.00000 0.00001 -0.00003 -0.00002 -3.14130 + D56 0.00018 0.00000 -0.00001 0.00002 0.00001 0.00018 + Item Value Threshold Converged? + Maximum Force 0.000042 0.000450 YES + RMS Force 0.000007 0.000300 YES + Maximum Displacement 0.001551 0.001800 YES + RMS Displacement 0.000398 0.001200 YES + Predicted change in Energy=-8.256318D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.3915 -DE/DX = 0.0 ! + ! R3 R(1,7) 1.084 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.3879 -DE/DX = 0.0 ! + ! R5 R(2,8) 1.0839 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.3936 -DE/DX = 0.0 ! + ! R7 R(3,9) 1.0837 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.3866 -DE/DX = 0.0 ! + ! R9 R(4,12) 1.5145 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.3828 -DE/DX = 0.0 ! + ! R11 R(5,11) 2.1351 -DE/DX = 0.0 ! + ! R12 R(6,10) 1.0828 -DE/DX = 0.0 ! + ! R13 R(11,15) 2.0523 -DE/DX = 0.0 ! + ! R14 R(12,13) 1.2825 -DE/DX = 0.0 ! + ! R15 R(12,14) 1.2248 -DE/DX = 0.0 ! + ! R16 R(15,16) 1.2084 -DE/DX = 0.0 ! + ! R17 R(16,17) 1.4303 -DE/DX = 0.0 ! + ! R18 R(17,18) 1.4003 -DE/DX = 0.0 ! + ! R19 R(17,19) 1.4003 -DE/DX = 0.0 ! + ! R20 R(18,20) 1.3879 -DE/DX = 0.0 ! + ! R21 R(18,21) 1.084 -DE/DX = 0.0 ! + ! R22 R(19,22) 1.3879 -DE/DX = 0.0 ! + ! R23 R(19,23) 1.084 -DE/DX = 0.0 ! + ! R24 R(20,24) 1.392 -DE/DX = 0.0 ! + ! R25 R(20,25) 1.0842 -DE/DX = 0.0 ! + ! R26 R(22,24) 1.392 -DE/DX = 0.0 ! + ! R27 R(22,26) 1.0841 -DE/DX = 0.0 ! + ! R28 R(24,27) 1.0844 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 120.5264 -DE/DX = 0.0 ! + ! A2 A(2,1,7) 120.3355 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 119.1381 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 120.1366 -DE/DX = 0.0 ! + ! A5 A(1,2,8) 119.9341 -DE/DX = 0.0 ! + ! A6 A(3,2,8) 119.9292 -DE/DX = 0.0 ! + ! A7 A(2,3,4) 120.5198 -DE/DX = 0.0 ! + ! A8 A(2,3,9) 121.0812 -DE/DX = 0.0 ! + ! A9 A(4,3,9) 118.3991 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 117.7069 -DE/DX = 0.0 ! + ! A11 A(3,4,12) 121.4591 -DE/DX = 0.0 ! + ! A12 A(5,4,12) 120.8339 -DE/DX = 0.0 ! + ! A13 A(4,5,6) 123.3079 -DE/DX = 0.0 ! + ! A14 A(4,5,11) 114.7328 -DE/DX = 0.0 ! + ! A15 A(6,5,11) 121.9593 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 117.8023 -DE/DX = 0.0 ! + ! A17 A(1,6,10) 120.4571 -DE/DX = 0.0 ! + ! A18 A(5,6,10) 121.7406 -DE/DX = 0.0 ! + ! A19 A(5,11,15) 92.873 -DE/DX = 0.0 ! + ! A20 A(4,12,13) 113.8312 -DE/DX = 0.0 ! + ! A21 A(4,12,14) 120.1334 -DE/DX = 0.0 ! + ! A22 A(13,12,14) 126.0354 -DE/DX = 0.0 ! + ! A23 A(16,17,18) 120.0743 -DE/DX = 0.0 ! + ! A24 A(16,17,19) 120.0784 -DE/DX = 0.0 ! + ! A25 A(18,17,19) 119.8456 -DE/DX = 0.0 ! + ! A26 A(17,18,20) 119.8539 -DE/DX = 0.0 ! + ! A27 A(17,18,21) 119.6455 -DE/DX = 0.0 ! + ! A28 A(20,18,21) 120.5006 -DE/DX = 0.0 ! + ! A29 A(17,19,22) 119.8545 -DE/DX = 0.0 ! + ! A30 A(17,19,23) 119.6441 -DE/DX = 0.0 ! + ! A31 A(22,19,23) 120.5013 -DE/DX = 0.0 ! + ! A32 A(18,20,24) 120.1562 -DE/DX = 0.0 ! + ! A33 A(18,20,25) 119.693 -DE/DX = 0.0 ! + ! A34 A(24,20,25) 120.1508 -DE/DX = 0.0 ! + ! A35 A(19,22,24) 120.1556 -DE/DX = 0.0 ! + ! A36 A(19,22,26) 119.6926 -DE/DX = 0.0 ! + ! A37 A(24,22,26) 120.1518 -DE/DX = 0.0 ! + ! A38 A(20,24,22) 120.1341 -DE/DX = 0.0 ! + ! A39 A(20,24,27) 119.9331 -DE/DX = 0.0 ! + ! A40 A(22,24,27) 119.9328 -DE/DX = 0.0 ! + ! A41 L(11,15,16,1,-1) 183.6802 -DE/DX = 0.0 ! + ! A42 L(15,16,17,7,-1) 178.5812 -DE/DX = 0.0 ! + ! A43 L(11,15,16,1,-2) 179.9954 -DE/DX = 0.0 ! + ! A44 L(15,16,17,7,-2) 180.0009 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 0.0006 -DE/DX = 0.0 ! + ! D2 D(6,1,2,8) -179.9967 -DE/DX = 0.0 ! + ! D3 D(7,1,2,3) 179.9971 -DE/DX = 0.0 ! + ! D4 D(7,1,2,8) -0.0002 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) -0.0013 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) 179.9974 -DE/DX = 0.0 ! + ! D7 D(7,1,6,5) -179.9978 -DE/DX = 0.0 ! + ! D8 D(7,1,6,10) 0.0009 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) -0.0028 -DE/DX = 0.0 ! + ! D10 D(1,2,3,9) -179.9971 -DE/DX = 0.0 ! + ! D11 D(8,2,3,4) 179.9945 -DE/DX = 0.0 ! + ! D12 D(8,2,3,9) 0.0002 -DE/DX = 0.0 ! + ! D13 D(2,3,4,5) 0.0055 -DE/DX = 0.0 ! + ! D14 D(2,3,4,12) -179.9892 -DE/DX = 0.0 ! + ! D15 D(9,3,4,5) 179.9999 -DE/DX = 0.0 ! + ! D16 D(9,3,4,12) 0.0052 -DE/DX = 0.0 ! + ! D17 D(3,4,5,6) -0.0064 -DE/DX = 0.0 ! + ! D18 D(3,4,5,11) -179.9805 -DE/DX = 0.0 ! + ! D19 D(12,4,5,6) 179.9884 -DE/DX = 0.0 ! + ! D20 D(12,4,5,11) 0.0142 -DE/DX = 0.0 ! + ! D21 D(3,4,12,13) 179.9705 -DE/DX = 0.0 ! + ! D22 D(3,4,12,14) -0.0302 -DE/DX = 0.0 ! + ! D23 D(5,4,12,13) -0.024 -DE/DX = 0.0 ! + ! D24 D(5,4,12,14) 179.9753 -DE/DX = 0.0 ! + ! D25 D(4,5,6,1) 0.0043 -DE/DX = 0.0 ! + ! D26 D(4,5,6,10) -179.9944 -DE/DX = 0.0 ! + ! D27 D(11,5,6,1) 179.9766 -DE/DX = 0.0 ! + ! D28 D(11,5,6,10) -0.022 -DE/DX = 0.0 ! + ! D29 D(4,5,11,15) -179.9805 -DE/DX = 0.0 ! + ! D30 D(6,5,11,15) 0.045 -DE/DX = 0.0 ! + ! D31 D(5,11,17,18) -89.5846 -DE/DX = 0.0 ! + ! D32 D(5,11,17,19) 90.6689 -DE/DX = 0.0 ! + ! D33 D(16,17,18,20) 179.4433 -DE/DX = 0.0 ! + ! D34 D(16,17,18,21) -0.4725 -DE/DX = 0.0 ! + ! D35 D(19,17,18,20) -0.0888 -DE/DX = 0.0 ! + ! D36 D(19,17,18,21) 179.9955 -DE/DX = 0.0 ! + ! D37 D(16,17,19,22) -179.4505 -DE/DX = 0.0 ! + ! D38 D(16,17,19,23) 0.4658 -DE/DX = 0.0 ! + ! D39 D(18,17,19,22) 0.0815 -DE/DX = 0.0 ! + ! D40 D(18,17,19,23) 179.9979 -DE/DX = 0.0 ! + ! D41 D(17,18,20,24) 0.0291 -DE/DX = 0.0 ! + ! D42 D(17,18,20,25) -179.9212 -DE/DX = 0.0 ! + ! D43 D(21,18,20,24) 179.9441 -DE/DX = 0.0 ! + ! D44 D(21,18,20,25) -0.0062 -DE/DX = 0.0 ! + ! D45 D(17,19,22,24) -0.0146 -DE/DX = 0.0 ! + ! D46 D(17,19,22,26) 179.9224 -DE/DX = 0.0 ! + ! D47 D(23,19,22,24) -179.9302 -DE/DX = 0.0 ! + ! D48 D(23,19,22,26) 0.0068 -DE/DX = 0.0 ! + ! D49 D(18,20,24,22) 0.0382 -DE/DX = 0.0 ! + ! D50 D(18,20,24,27) -179.9542 -DE/DX = 0.0 ! + ! D51 D(25,20,24,22) 179.9882 -DE/DX = 0.0 ! + ! D52 D(25,20,24,27) -0.0041 -DE/DX = 0.0 ! + ! D53 D(19,22,24,20) -0.0454 -DE/DX = 0.0 ! + ! D54 D(19,22,24,27) 179.9469 -DE/DX = 0.0 ! + ! D55 D(26,22,24,20) -179.9822 -DE/DX = 0.0 ! + ! D56 D(26,22,24,27) 0.0102 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.349554 3.028684 0.008976 + 2 6 0 2.731899 3.186906 0.008884 + 3 6 0 3.560664 2.073673 0.003956 + 4 6 0 3.020318 0.789133 -0.000881 + 5 6 0 1.638800 0.670867 -0.000687 + 6 6 0 0.783667 1.757504 0.004162 + 7 1 0 0.699237 3.895919 0.012866 + 8 1 0 3.162446 4.181617 0.012712 + 9 1 0 4.639173 2.179138 0.003858 + 10 1 0 -0.292302 1.635669 0.004282 + 11 53 0 0.914156 -1.337510 -0.007648 + 12 6 0 3.904696 -0.440383 -0.006062 + 13 8 0 3.254882 -1.546098 -0.009548 + 14 8 0 5.123629 -0.321004 -0.006631 + 15 6 0 -1.048821 -0.738614 -0.005289 + 16 6 0 -2.224880 -0.460897 -0.004277 + 17 6 0 -3.608287 -0.097828 -0.002923 + 18 6 0 -4.282784 0.091965 1.209476 + 19 6 0 -4.288833 0.078261 -1.213990 + 20 6 0 -5.622258 0.455540 1.205360 + 21 1 0 -3.752830 -0.045283 2.145071 + 22 6 0 -5.628321 0.441751 -1.207304 + 23 1 0 -3.763499 -0.069474 -2.150610 + 24 6 0 -6.295534 0.631003 -0.000324 + 25 1 0 -6.141581 0.603047 2.145537 + 26 1 0 -6.152324 0.578609 -2.146480 + 27 1 0 -7.341874 0.915816 0.000678 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.391370 0.000000 + 3 C 2.408542 1.387863 0.000000 + 4 C 2.794126 2.415077 1.393571 0.000000 + 5 C 2.375513 2.743248 2.379380 1.386572 0.000000 + 6 C 1.391456 2.416365 2.794937 2.437289 1.382771 + 7 H 1.083986 2.152773 3.392407 3.878109 3.359156 + 8 H 2.148451 1.083898 2.145246 3.395486 3.827145 + 9 H 3.397550 2.157155 1.083653 2.133735 3.358145 + 10 H 2.153186 3.398846 3.877782 3.419080 2.158709 + 11 I 4.387881 4.875941 4.317442 2.993089 2.135119 + 12 C 4.308526 3.812204 2.537506 1.514549 2.523725 + 13 O 4.955729 4.761847 3.632689 2.346998 2.743490 + 14 O 5.046216 4.245709 2.859624 2.378309 3.623241 + 15 C 4.465977 5.450115 5.399666 4.346485 3.034792 + 16 C 4.995391 6.154372 6.316378 5.392096 4.026031 + 17 C 5.861348 7.140558 7.490615 6.687683 5.303094 + 18 C 6.464422 7.760532 8.179249 7.435477 6.071637 + 19 C 6.480127 7.774944 8.190217 7.443162 6.079483 + 20 C 7.527189 8.870392 9.401477 8.732721 7.363686 + 21 H 6.328230 7.553942 7.909585 7.153803 5.846949 + 22 C 7.540710 8.883033 9.411045 8.739285 7.370174 + 23 H 6.356549 7.580080 7.929602 7.167895 5.861323 + 24 C 8.012262 9.382285 9.961222 9.317194 7.934434 + 25 H 8.158781 9.485792 10.044036 9.411808 8.071257 + 26 H 8.180894 9.506746 10.059906 9.422594 8.081741 + 27 H 8.944563 10.326607 10.963848 10.362966 8.984013 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.140099 0.000000 + 8 H 3.396319 2.479722 0.000000 + 9 H 3.878492 4.297734 2.488116 0.000000 + 10 H 1.082846 2.468189 4.291527 4.961331 0.000000 + 11 I 3.097786 5.237881 5.959529 5.122763 3.208656 + 12 C 3.817280 5.392480 4.681257 2.720560 4.682402 + 13 O 4.125637 6.012269 5.728504 3.974144 4.765118 + 14 O 4.812024 6.112125 4.911233 2.546668 5.758559 + 15 C 3.096564 4.953276 6.476401 6.392702 2.491913 + 16 C 3.738012 5.247152 7.111716 7.354255 2.851406 + 17 C 4.767763 5.874098 8.009788 8.556004 3.741766 + 18 C 5.467699 6.381417 8.578400 9.241814 4.445161 + 19 C 5.480329 6.400041 8.594409 9.252357 4.458919 + 20 C 6.646342 7.295173 9.616500 10.474319 5.589608 + 21 H 5.330416 6.316666 8.380613 8.941954 4.402706 + 22 C 6.656760 7.311504 9.630816 10.483647 5.600578 + 23 H 5.353281 6.349881 8.409545 8.961187 4.427220 + 24 C 7.168271 7.719241 10.102495 11.043756 6.086720 + 25 H 7.340117 7.885942 10.194116 11.103850 6.313900 + 26 H 7.356835 7.912724 10.218058 11.119444 6.331114 + 27 H 8.169019 8.575583 11.000287 12.047467 7.086230 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.122206 0.000000 + 13 O 2.350003 1.282527 0.000000 + 14 O 4.330468 1.224765 2.234519 0.000000 + 15 C 2.052306 4.962486 4.378803 6.186561 0.000000 + 16 C 3.259142 6.129610 5.586187 7.349841 1.208405 + 17 C 4.689277 7.520788 7.014316 8.734768 2.638461 + 18 C 5.525665 8.294320 7.809333 9.493685 3.553031 + 19 C 5.525464 8.298312 7.810049 9.497976 3.553297 + 20 C 6.885573 9.645365 9.180750 10.841864 4.879344 + 21 H 5.299509 7.963741 7.483506 9.137689 3.523693 + 22 C 6.885416 9.648811 9.181366 10.845637 4.879541 + 23 H 5.299118 7.971064 7.484801 9.145543 3.524149 + 24 C 7.473601 10.256343 9.795423 11.458780 5.422533 + 25 H 7.627934 10.326945 9.877081 11.506113 5.688788 + 26 H 7.627663 10.332636 9.878076 11.512400 5.689070 + 27 H 8.558012 11.328047 10.878987 12.526712 6.506895 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.430257 0.000000 + 18 C 2.452309 1.400314 0.000000 + 19 C 2.452345 1.400297 2.423512 0.000000 + 20 C 3.720921 2.412932 1.387946 2.788120 0.000000 + 21 H 2.669655 2.153492 1.083986 3.403799 2.151428 + 22 C 3.720949 2.412928 2.788126 1.387948 2.412711 + 23 H 2.669701 2.153475 3.403806 1.084001 3.872100 + 24 C 4.214556 2.784331 2.409427 2.409431 1.392035 + 25 H 4.592844 3.394802 2.143021 3.872272 1.084153 + 26 H 4.592866 3.394779 3.872266 2.143008 3.395725 + 27 H 5.298961 3.868741 3.390863 3.390866 2.149463 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.872091 0.000000 + 23 H 4.295762 2.151451 0.000000 + 24 C 3.394911 1.392045 3.394937 0.000000 + 25 H 2.475170 3.395732 4.956252 2.151558 0.000000 + 26 H 4.956230 1.084140 2.475179 2.151567 4.292099 + 27 H 4.289915 2.149469 4.289942 1.084411 2.477690 + 26 27 + 26 H 0.000000 + 27 H 2.477705 0.000000 + Stoichiometry C15H9IO2 + Framework group C1[X(C15H9IO2)] + Deg. of freedom 75 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.321687 3.058367 -0.004790 + 2 6 0 2.702687 3.227921 -0.005681 + 3 6 0 3.540557 2.121514 -0.004392 + 4 6 0 3.010768 0.832578 -0.002138 + 5 6 0 1.630266 0.702984 -0.001367 + 6 6 0 0.766247 1.782579 -0.002590 + 7 1 0 0.664276 3.920246 -0.005744 + 8 1 0 3.125058 4.226136 -0.007342 + 9 1 0 4.618164 2.235821 -0.005013 + 10 1 0 -0.308687 1.651924 -0.001855 + 11 53 0 0.922122 -1.311278 0.002764 + 12 6 0 3.905202 -0.389652 -0.000455 + 13 8 0 3.264482 -1.500663 0.002151 + 14 8 0 5.123115 -0.260282 -0.001617 + 15 6 0 -1.045702 -0.728502 0.001692 + 16 6 0 -2.224000 -0.460441 0.001098 + 17 6 0 -3.610338 -0.108732 0.000362 + 18 6 0 -4.286493 0.082237 1.211652 + 19 6 0 -4.292182 0.055053 -1.211701 + 20 6 0 -5.628904 0.434783 1.205445 + 21 1 0 -3.755526 -0.045471 2.148023 + 22 6 0 -5.634608 0.407573 -1.207105 + 23 1 0 -3.765559 -0.093556 -2.147458 + 24 6 0 -6.303474 0.598031 -0.001230 + 25 1 0 -6.149515 0.583233 2.144761 + 26 1 0 -6.159620 0.534920 -2.147055 + 27 1 0 -7.352115 0.874252 -0.001867 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6786682 0.1455348 0.1251016 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- **********-176.61552-165.98474-165.98349-165.98191 + Alpha occ. eigenvalues -- -36.03760 -31.51971 -31.51545 -31.51088 -23.16290 + Alpha occ. eigenvalues -- -23.16243 -23.15914 -23.15617 -23.15570 -19.22946 + Alpha occ. eigenvalues -- -19.20481 -10.39561 -10.35425 -10.32528 -10.31472 + Alpha occ. eigenvalues -- -10.31423 -10.31040 -10.31039 -10.30472 -10.30318 + Alpha occ. eigenvalues -- -10.30244 -10.30243 -10.29996 -10.29793 -10.29578 + Alpha occ. eigenvalues -- -10.29570 -6.54429 -4.95039 -4.94197 -4.93055 + Alpha occ. eigenvalues -- -2.20531 -2.20418 -2.19400 -2.18689 -2.18532 + Alpha occ. eigenvalues -- -1.16286 -1.07440 -0.98809 -0.98004 -0.90660 + Alpha occ. eigenvalues -- -0.88638 -0.87436 -0.85997 -0.85030 -0.80771 + Alpha occ. eigenvalues -- -0.73443 -0.72752 -0.71190 -0.70642 -0.65481 + Alpha occ. eigenvalues -- -0.64298 -0.61733 -0.57745 -0.57180 -0.56831 + Alpha occ. eigenvalues -- -0.55690 -0.54374 -0.52994 -0.52959 -0.52251 + Alpha occ. eigenvalues -- -0.51851 -0.51631 -0.48694 -0.47841 -0.47624 + Alpha occ. eigenvalues -- -0.45745 -0.44602 -0.44216 -0.43646 -0.43006 + Alpha occ. eigenvalues -- -0.40974 -0.37751 -0.36626 -0.36066 -0.34757 + Alpha occ. eigenvalues -- -0.34483 -0.34124 -0.32982 -0.32485 + Alpha virt. eigenvalues -- -0.00309 0.01781 0.03534 0.03854 0.04556 + Alpha virt. eigenvalues -- 0.06083 0.06460 0.07439 0.08356 0.08429 + Alpha virt. eigenvalues -- 0.08524 0.09052 0.09572 0.10206 0.10271 + Alpha virt. eigenvalues -- 0.10890 0.10976 0.11066 0.11945 0.12463 + Alpha virt. eigenvalues -- 0.13133 0.13363 0.13618 0.13678 0.13845 + Alpha virt. eigenvalues -- 0.14552 0.14816 0.15218 0.15382 0.16851 + Alpha virt. eigenvalues -- 0.17101 0.17901 0.18101 0.18186 0.18809 + Alpha virt. eigenvalues -- 0.19775 0.20232 0.20244 0.20773 0.20797 + Alpha virt. eigenvalues -- 0.20882 0.21521 0.22310 0.22490 0.22579 + Alpha virt. eigenvalues -- 0.23076 0.23733 0.24241 0.24439 0.24625 + Alpha virt. eigenvalues -- 0.25167 0.25687 0.26085 0.26909 0.26959 + Alpha virt. eigenvalues -- 0.27170 0.27617 0.28163 0.28558 0.28732 + Alpha virt. eigenvalues -- 0.28952 0.29115 0.29278 0.29806 0.30266 + Alpha virt. eigenvalues -- 0.30834 0.31391 0.31687 0.32043 0.32137 + Alpha virt. eigenvalues -- 0.32503 0.33340 0.33348 0.33715 0.34310 + Alpha virt. eigenvalues -- 0.34492 0.35416 0.35709 0.35971 0.36490 + Alpha virt. eigenvalues -- 0.36781 0.37009 0.38075 0.38131 0.38914 + Alpha virt. eigenvalues -- 0.40050 0.40539 0.41025 0.42279 0.42446 + Alpha virt. eigenvalues -- 0.43204 0.43581 0.44167 0.45288 0.45553 + Alpha virt. eigenvalues -- 0.47804 0.48985 0.49213 0.50881 0.51969 + Alpha virt. eigenvalues -- 0.53824 0.54916 0.55368 0.56034 0.57175 + Alpha virt. eigenvalues -- 0.59033 0.59444 0.60450 0.60465 0.61288 + Alpha virt. eigenvalues -- 0.61648 0.61663 0.62097 0.62794 0.63097 + Alpha virt. eigenvalues -- 0.63332 0.64069 0.65944 0.66722 0.67060 + Alpha virt. eigenvalues -- 0.68877 0.69217 0.69918 0.70348 0.70396 + Alpha virt. eigenvalues -- 0.71218 0.71591 0.71673 0.72328 0.73657 + Alpha virt. eigenvalues -- 0.73816 0.74932 0.75660 0.76155 0.76859 + Alpha virt. eigenvalues -- 0.77460 0.77643 0.79096 0.79285 0.79989 + Alpha virt. eigenvalues -- 0.80637 0.80881 0.82081 0.82483 0.83376 + Alpha virt. eigenvalues -- 0.83743 0.86037 0.86853 0.87742 0.88060 + Alpha virt. eigenvalues -- 0.89004 0.90490 0.90778 0.91951 0.92047 + Alpha virt. eigenvalues -- 0.93130 0.93808 0.93966 0.95491 0.95979 + Alpha virt. eigenvalues -- 0.96383 0.98284 0.98468 1.00194 1.01041 + Alpha virt. eigenvalues -- 1.01970 1.02710 1.03113 1.05798 1.06326 + Alpha virt. eigenvalues -- 1.06993 1.07037 1.07772 1.09485 1.11195 + Alpha virt. eigenvalues -- 1.11845 1.13020 1.14481 1.14846 1.15347 + Alpha virt. eigenvalues -- 1.15431 1.17129 1.17528 1.18218 1.19023 + Alpha virt. eigenvalues -- 1.19199 1.20582 1.20807 1.22076 1.25806 + Alpha virt. eigenvalues -- 1.26028 1.26626 1.29721 1.31242 1.34091 + Alpha virt. eigenvalues -- 1.34989 1.39021 1.39784 1.41903 1.43652 + Alpha virt. eigenvalues -- 1.45999 1.48139 1.50424 1.52686 1.54063 + Alpha virt. eigenvalues -- 1.57178 1.57689 1.58152 1.58703 1.58983 + Alpha virt. eigenvalues -- 1.60569 1.60623 1.61392 1.61687 1.62360 + Alpha virt. eigenvalues -- 1.65038 1.65322 1.66614 1.66644 1.67515 + Alpha virt. eigenvalues -- 1.67582 1.68408 1.73039 1.74018 1.75020 + Alpha virt. eigenvalues -- 1.75353 1.75509 1.77364 1.79560 1.81291 + Alpha virt. eigenvalues -- 1.82349 1.82408 1.83320 1.83874 1.84901 + Alpha virt. eigenvalues -- 1.85935 1.89995 1.90698 1.91962 1.92702 + Alpha virt. eigenvalues -- 1.97503 1.98367 1.99581 2.00417 2.00671 + Alpha virt. eigenvalues -- 2.00741 2.02039 2.02703 2.02873 2.04034 + Alpha virt. eigenvalues -- 2.04255 2.05559 2.05729 2.06002 2.06667 + Alpha virt. eigenvalues -- 2.08204 2.09602 2.11037 2.14164 2.14734 + Alpha virt. eigenvalues -- 2.15640 2.16552 2.17354 2.26169 2.28510 + Alpha virt. eigenvalues -- 2.29792 2.32896 2.35234 2.41996 2.43064 + Alpha virt. eigenvalues -- 2.45578 2.48004 2.49234 2.49423 2.49680 + Alpha virt. eigenvalues -- 2.51852 2.52887 2.53911 2.59887 2.66707 + Alpha virt. eigenvalues -- 2.67895 2.71542 2.73216 2.74527 2.74571 + Alpha virt. eigenvalues -- 2.75719 2.77344 2.78378 2.79859 2.80302 + Alpha virt. eigenvalues -- 2.81645 2.82612 2.83981 2.84358 2.85063 + Alpha virt. eigenvalues -- 2.85485 2.86208 2.87468 2.89079 2.89355 + Alpha virt. eigenvalues -- 2.89512 2.90251 2.91660 2.91882 2.92727 + Alpha virt. eigenvalues -- 2.94054 2.96349 2.96502 2.98895 2.99787 + Alpha virt. eigenvalues -- 3.00674 3.02148 3.02275 3.06700 3.07101 + Alpha virt. eigenvalues -- 3.07924 3.13480 3.14238 3.16134 3.18670 + Alpha virt. eigenvalues -- 3.18994 3.19263 3.22283 3.28600 3.30047 + Alpha virt. eigenvalues -- 3.31011 3.35374 3.37656 3.43719 3.44112 + Alpha virt. eigenvalues -- 3.47871 3.48478 3.48502 3.52627 3.59209 + Alpha virt. eigenvalues -- 3.61125 3.61648 3.62914 3.66320 3.70007 + Alpha virt. eigenvalues -- 3.71714 3.73326 3.78764 3.83638 3.92732 + Alpha virt. eigenvalues -- 4.07965 4.08085 4.11430 4.12620 4.14131 + Alpha virt. eigenvalues -- 4.16802 4.19355 4.20443 4.24650 4.26138 + Alpha virt. eigenvalues -- 4.32024 4.32420 4.35662 4.43141 4.62309 + Alpha virt. eigenvalues -- 4.72895 4.93544 4.94022 5.13760 5.18107 + Alpha virt. eigenvalues -- 5.30422 5.35903 5.73649 6.01049 6.14564 + Alpha virt. eigenvalues -- 6.28591 6.45228 23.54009 23.64441 23.83138 + Alpha virt. eigenvalues -- 23.98915 24.05060 24.07864 24.08155 24.10471 + Alpha virt. eigenvalues -- 24.19428 24.20049 24.22325 24.23284 24.32197 + Alpha virt. eigenvalues -- 24.32601 25.07176 28.13421 28.49287 28.56098 + Alpha virt. eigenvalues -- 28.62278 28.64524 28.65796 28.75363 28.79376 + Alpha virt. eigenvalues -- 28.90696 50.07132 50.21800 128.01996 128.10140 + Alpha virt. eigenvalues -- 128.19553 151.883501902.29446 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 9.342869 -0.872628 1.205544 0.407592 -2.296496 -1.920628 + 2 C -0.872628 8.720856 -4.105714 -0.207816 1.369794 0.912653 + 3 C 1.205544 -4.105714 18.018658 -0.892904 -5.505989 -1.999406 + 4 C 0.407592 -0.207816 -0.892904 10.319469 -0.029226 -2.487088 + 5 C -2.296496 1.369794 -5.505989 -0.029226 13.701383 -1.652560 + 6 C -1.920628 0.912653 -1.999406 -2.487088 -1.652560 13.141987 + 7 H 0.394116 0.006620 -0.030985 0.000836 -0.016107 0.006854 + 8 H -0.016860 0.434450 -0.055082 0.017111 -0.009086 -0.014031 + 9 H -0.004847 -0.046332 0.474732 -0.084542 -0.000249 0.002723 + 10 H -0.071404 -0.008668 -0.003275 0.012052 -0.047829 0.466633 + 11 I -0.002244 -0.024551 0.001167 -0.256014 0.341147 0.078401 + 12 C 0.307868 -0.098704 -0.237689 -0.682815 -0.355953 -0.713459 + 13 O -0.049064 0.062246 -0.198649 -0.366818 0.218793 0.267888 + 14 O 0.008717 0.083880 -0.098044 -0.214114 0.016177 0.001981 + 15 C 0.051890 -0.112213 0.276810 0.650741 0.208050 -1.024056 + 16 C -0.284824 0.220089 -0.373669 -0.893623 -0.441269 1.698356 + 17 C 0.068725 -0.092922 0.134671 0.345007 0.303940 -0.727992 + 18 C -0.002585 -0.002021 -0.000692 0.000910 -0.024053 0.026838 + 19 C 0.001656 -0.001967 -0.000757 0.001196 -0.031535 0.031810 + 20 C -0.000996 -0.002435 0.002030 0.007733 0.031848 -0.034583 + 21 H 0.000010 0.000034 -0.000053 -0.000240 -0.001405 0.001533 + 22 C -0.000578 -0.002411 0.002026 0.007774 0.031736 -0.034786 + 23 H -0.000007 0.000033 -0.000051 -0.000238 -0.001330 0.001456 + 24 C 0.002260 -0.000037 -0.000118 -0.000114 -0.008238 0.008418 + 25 H 0.000019 0.000002 -0.000001 -0.000006 -0.000083 0.000069 + 26 H 0.000018 0.000002 -0.000001 -0.000006 -0.000082 0.000069 + 27 H 0.000005 0.000000 -0.000000 -0.000001 -0.000009 0.000001 + 7 8 9 10 11 12 + 1 C 0.394116 -0.016860 -0.004847 -0.071404 -0.002244 0.307868 + 2 C 0.006620 0.434450 -0.046332 -0.008668 -0.024551 -0.098704 + 3 C -0.030985 -0.055082 0.474732 -0.003275 0.001167 -0.237689 + 4 C 0.000836 0.017111 -0.084542 0.012052 -0.256014 -0.682815 + 5 C -0.016107 -0.009086 -0.000249 -0.047829 0.341147 -0.355953 + 6 C 0.006854 -0.014031 0.002723 0.466633 0.078401 -0.713459 + 7 H 0.443450 -0.004877 -0.000063 -0.005418 -0.000052 0.000172 + 8 H -0.004877 0.445235 -0.004359 -0.000074 0.000044 0.005762 + 9 H -0.000063 -0.004359 0.439549 0.000022 -0.000121 0.015547 + 10 H -0.005418 -0.000074 0.000022 0.436785 -0.009715 0.005688 + 11 I -0.000052 0.000044 -0.000121 -0.009715 51.720518 0.021168 + 12 C 0.000172 0.005762 0.015547 0.005688 0.021168 7.185734 + 13 O 0.000029 0.000021 -0.000223 0.000128 -0.001129 0.116870 + 14 O -0.000014 0.000093 0.007977 0.000037 -0.000608 0.541580 + 15 C -0.000674 0.000004 0.000036 -0.015033 0.250751 -0.059714 + 16 C 0.004216 -0.000059 0.000055 0.014653 -0.065178 0.010920 + 17 C -0.001834 0.000018 -0.000014 -0.004391 -0.035022 -0.004489 + 18 C 0.000044 -0.000000 0.000000 -0.002414 0.003516 0.001169 + 19 C 0.000041 0.000000 0.000000 -0.002670 0.003566 0.001299 + 20 C -0.000053 0.000000 -0.000000 0.000318 0.002153 -0.000066 + 21 H -0.000000 0.000000 0.000000 -0.000013 -0.000028 0.000013 + 22 C -0.000053 0.000000 -0.000000 0.000269 0.002157 -0.000062 + 23 H -0.000000 0.000000 0.000000 -0.000011 -0.000028 0.000012 + 24 C 0.000012 -0.000000 0.000000 -0.000275 0.000026 0.000059 + 25 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 + 26 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 + 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 + 13 14 15 16 17 18 + 1 C -0.049064 0.008717 0.051890 -0.284824 0.068725 -0.002585 + 2 C 0.062246 0.083880 -0.112213 0.220089 -0.092922 -0.002021 + 3 C -0.198649 -0.098044 0.276810 -0.373669 0.134671 -0.000692 + 4 C -0.366818 -0.214114 0.650741 -0.893623 0.345007 0.000910 + 5 C 0.218793 0.016177 0.208050 -0.441269 0.303940 -0.024053 + 6 C 0.267888 0.001981 -1.024056 1.698356 -0.727992 0.026838 + 7 H 0.000029 -0.000014 -0.000674 0.004216 -0.001834 0.000044 + 8 H 0.000021 0.000093 0.000004 -0.000059 0.000018 -0.000000 + 9 H -0.000223 0.007977 0.000036 0.000055 -0.000014 0.000000 + 10 H 0.000128 0.000037 -0.015033 0.014653 -0.004391 -0.002414 + 11 I -0.001129 -0.000608 0.250751 -0.065178 -0.035022 0.003516 + 12 C 0.116870 0.541580 -0.059714 0.010920 -0.004489 0.001169 + 13 O 8.547980 -0.130425 -0.035658 0.029045 -0.005906 0.000142 + 14 O -0.130425 8.225094 0.001398 -0.000913 0.000185 0.000002 + 15 C -0.035658 0.001398 7.793759 -2.417765 1.231379 -0.229647 + 16 C 0.029045 -0.000913 -2.417765 11.156180 -3.435073 0.304193 + 17 C -0.005906 0.000185 1.231379 -3.435073 8.758131 -0.619191 + 18 C 0.000142 0.000002 -0.229647 0.304193 -0.619191 12.139297 + 19 C 0.000137 0.000002 -0.232698 0.325187 -0.614961 -4.238483 + 20 C -0.000035 0.000001 0.195168 -0.364042 0.399654 -2.172708 + 21 H -0.000000 0.000000 -0.005738 0.042355 -0.066547 0.476048 + 22 C -0.000035 0.000001 0.196289 -0.369049 0.397194 0.888907 + 23 H -0.000000 0.000000 -0.005721 0.042358 -0.066614 -0.013232 + 24 C 0.000003 -0.000000 -0.019818 -0.141922 -0.361140 0.073027 + 25 H 0.000000 -0.000000 -0.000418 0.005705 0.015153 -0.046894 + 26 H 0.000000 -0.000000 -0.000421 0.005706 0.015136 -0.004104 + 27 H 0.000000 -0.000000 -0.000095 0.004411 0.016186 -0.018346 + 19 20 21 22 23 24 + 1 C 0.001656 -0.000996 0.000010 -0.000578 -0.000007 0.002260 + 2 C -0.001967 -0.002435 0.000034 -0.002411 0.000033 -0.000037 + 3 C -0.000757 0.002030 -0.000053 0.002026 -0.000051 -0.000118 + 4 C 0.001196 0.007733 -0.000240 0.007774 -0.000238 -0.000114 + 5 C -0.031535 0.031848 -0.001405 0.031736 -0.001330 -0.008238 + 6 C 0.031810 -0.034583 0.001533 -0.034786 0.001456 0.008418 + 7 H 0.000041 -0.000053 -0.000000 -0.000053 -0.000000 0.000012 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 + 9 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 10 H -0.002670 0.000318 -0.000013 0.000269 -0.000011 -0.000275 + 11 I 0.003566 0.002153 -0.000028 0.002157 -0.000028 0.000026 + 12 C 0.001299 -0.000066 0.000013 -0.000062 0.000012 0.000059 + 13 O 0.000137 -0.000035 -0.000000 -0.000035 -0.000000 0.000003 + 14 O 0.000002 0.000001 0.000000 0.000001 0.000000 -0.000000 + 15 C -0.232698 0.195168 -0.005738 0.196289 -0.005721 -0.019818 + 16 C 0.325187 -0.364042 0.042355 -0.369049 0.042358 -0.141922 + 17 C -0.614961 0.399654 -0.066547 0.397194 -0.066614 -0.361140 + 18 C -4.238483 -2.172708 0.476048 0.888907 -0.013232 0.073027 + 19 C 12.104962 0.894115 -0.013129 -2.157693 0.476097 0.060110 + 20 C 0.894115 6.825266 -0.064351 -0.190932 -0.006833 0.338560 + 21 H -0.013129 -0.064351 0.444541 -0.006804 -0.000021 0.000946 + 22 C -2.157693 -0.190932 -0.006804 6.818208 -0.064271 0.343096 + 23 H 0.476097 -0.006833 -0.000021 -0.064271 0.444555 0.000966 + 24 C 0.060110 0.338560 0.000946 0.343096 0.000966 5.547332 + 25 H -0.004183 0.422147 -0.004177 -0.008765 0.000026 -0.019871 + 26 H -0.047055 -0.008798 0.000026 0.422188 -0.004177 -0.019775 + 27 H -0.018314 -0.022963 -0.000066 -0.022955 -0.000066 0.426220 + 25 26 27 + 1 C 0.000019 0.000018 0.000005 + 2 C 0.000002 0.000002 0.000000 + 3 C -0.000001 -0.000001 -0.000000 + 4 C -0.000006 -0.000006 -0.000001 + 5 C -0.000083 -0.000082 -0.000009 + 6 C 0.000069 0.000069 0.000001 + 7 H 0.000000 0.000000 0.000000 + 8 H -0.000000 -0.000000 -0.000000 + 9 H 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 -0.000000 + 11 I 0.000000 0.000000 0.000000 + 12 C 0.000000 0.000000 -0.000000 + 13 O 0.000000 0.000000 0.000000 + 14 O -0.000000 -0.000000 -0.000000 + 15 C -0.000418 -0.000421 -0.000095 + 16 C 0.005705 0.005706 0.004411 + 17 C 0.015153 0.015136 0.016186 + 18 C -0.046894 -0.004104 -0.018346 + 19 C -0.004183 -0.047055 -0.018314 + 20 C 0.422147 -0.008798 -0.022963 + 21 H -0.004177 0.000026 -0.000066 + 22 C -0.008765 0.422188 -0.022955 + 23 H 0.000026 -0.004177 -0.000066 + 24 C -0.019871 -0.019775 0.426220 + 25 H 0.448834 -0.000063 -0.004667 + 26 H -0.000063 0.448832 -0.004667 + 27 H -0.004667 -0.004667 0.446803 + Mulliken charges: + 1 + 1 C -0.268128 + 2 C -0.232237 + 3 C -0.612558 + 4 C 0.345143 + 5 C 0.198634 + 6 C -0.039079 + 7 H 0.203743 + 8 H 0.201691 + 9 H 0.200111 + 10 H 0.234603 + 11 I 0.970074 + 12 C -0.060910 + 13 O -0.455338 + 14 O -0.443006 + 15 C -0.696604 + 16 C 0.923956 + 17 C 0.350716 + 18 C -0.539722 + 19 C -0.536734 + 20 C -0.250199 + 21 H 0.197066 + 22 C -0.251452 + 23 H 0.197098 + 24 C -0.229726 + 25 H 0.197170 + 26 H 0.197169 + 27 H 0.198522 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.064385 + 2 C -0.030546 + 3 C -0.412448 + 4 C 0.345143 + 5 C 0.198634 + 6 C 0.195524 + 11 I 0.970074 + 12 C -0.060910 + 13 O -0.455338 + 14 O -0.443006 + 15 C -0.696604 + 16 C 0.923956 + 17 C 0.350716 + 18 C -0.342656 + 19 C -0.339636 + 20 C -0.053029 + 22 C -0.054284 + 24 C -0.031204 + Electronic spatial extent (au): = 8025.8166 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -13.0711 Y= 3.6933 Z= 0.0000 Tot= 13.5829 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -155.1300 YY= -115.0304 ZZ= -119.6695 + XY= 10.8800 XZ= 0.0324 YZ= 0.0950 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -25.1867 YY= 14.9129 ZZ= 10.2738 + XY= 10.8800 XZ= 0.0324 YZ= 0.0950 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -414.8674 YYY= -25.8503 ZZZ= 0.1745 XYY= 49.1373 + XXY= 83.1434 XXZ= -0.2822 XZZ= -15.1490 YZZ= -29.7392 + YYZ= 0.0204 XYZ= -0.6452 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9087.8905 YYYY= -1370.2209 ZZZZ= -353.6782 XXXY= -17.2019 + XXXZ= 2.8667 YYYX= 66.8189 YYYZ= -0.7396 ZZZX= 0.4894 + ZZZY= 0.7287 XXYY= -1797.1923 XXZZ= -1378.6671 YYZZ= -362.4412 + XXYZ= 2.9240 YYXZ= -0.6841 ZZXY= -57.8787 + N-N= 1.774218048611D+03 E-N=-2.166489113340D+04 KE= 7.643492091305D+03 + 1\1\GINC-SSKY0944\FOpt\RwB97XD\Gen\C15H9I1O2\JVALEGRE@COLOSTATE.EDU\08 + -Mar-2019\0\\# opt=maxcycles=200 freq=noraman wb97xd/gen geom=connecti + vity scrf=(solvent=n,n-DiMethylAcetamide,smd)\\Title Card Required\\0, + 1\C,1.3495543761,3.0286842919,0.0089762637\C,2.7318987464,3.1869062564 + ,0.0088837384\C,3.5606638076,2.0736729574,0.0039557947\C,3.0203184322, + 0.7891331885,-0.0008806847\C,1.6387996391,0.670866758,-0.0006871564\C, + 0.7836673756,1.757503946,0.0041620448\H,0.6992369507,3.8959193958,0.01 + 28658158\H,3.1624456998,4.1816165438,0.0127122562\H,4.6391726898,2.179 + 1378825,0.0038580663\H,-0.2923024549,1.6356686213,0.0042818574\I,0.914 + 1555023,-1.337509905,-0.0076478613\C,3.9046955553,-0.4403829358,-0.006 + 0624447\O,3.254882493,-1.5460982472,-0.0095484263\O,5.123628713,-0.321 + 0041453,-0.0066314341\C,-1.0488213277,-0.7386141761,-0.0052889088\C,-2 + .2248802654,-0.4608965778,-0.0042769682\C,-3.60828672,-0.0978275257,-0 + .0029227609\C,-4.2827839912,0.0919648982,1.209476198\C,-4.2888325864,0 + .0782614341,-1.2139896174\C,-5.6222576568,0.4555397647,1.2053599767\H, + -3.7528296871,-0.0452833121,2.1450705528\C,-5.6283214215,0.44175143,-1 + .2073040712\H,-3.7634990498,-0.0694737556,-2.1506099771\C,-6.295533897 + 5,0.6310025644,-0.0003237707\H,-6.1415807055,0.6030472518,2.1455366694 + \H,-6.1523236602,0.5786092943,-2.1464797142\H,-7.3418735567,0.91581610 + 16,0.000677562\\Version=ES64L-G16RevB.01\State=1-A\HF=-7646.9656645\RM + SD=4.311e-09\RMSF=8.550e-06\Dipole=-5.1304726,1.4951647,0.0085835\Quad + rupole=-18.5909693,10.9517906,7.6391787,8.3322151,0.0723538,0.0883046\ + PG=C01 [X(C15H9I1O2)]\\@ + + + THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES + BUT IN HAVING NEW EYES. + -- MARCEL PROUST + Job cpu time: 0 days 7 hours 55 minutes 16.9 seconds. + Elapsed time: 0 days 0 hours 20 minutes 19.0 seconds. + File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 32 Scr= 16 + Normal termination of Gaussian 16 at Fri Mar 8 12:42:05 2019. + Link1: Proceeding to internal job step number 2. + ------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq + ------------------------------------------------------------------- + 1/6=200,10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=2,71=2,74=-58,82=7,116=1,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/6=200,10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + ------------------- + Title Card Required + ------------------- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + C,0,1.3495543761,3.0286842919,0.0089762637 + C,0,2.7318987464,3.1869062564,0.0088837384 + C,0,3.5606638076,2.0736729574,0.0039557947 + C,0,3.0203184322,0.7891331885,-0.0008806847 + C,0,1.6387996391,0.670866758,-0.0006871564 + C,0,0.7836673756,1.757503946,0.0041620448 + H,0,0.6992369507,3.8959193958,0.0128658158 + H,0,3.1624456998,4.1816165438,0.0127122562 + H,0,4.6391726898,2.1791378825,0.0038580663 + H,0,-0.2923024549,1.6356686213,0.0042818574 + I,0,0.9141555023,-1.337509905,-0.0076478613 + C,0,3.9046955553,-0.4403829358,-0.0060624447 + O,0,3.254882493,-1.5460982472,-0.0095484263 + O,0,5.123628713,-0.3210041453,-0.0066314341 + C,0,-1.0488213277,-0.7386141761,-0.0052889088 + C,0,-2.2248802654,-0.4608965778,-0.0042769682 + C,0,-3.60828672,-0.0978275257,-0.0029227609 + C,0,-4.2827839912,0.0919648982,1.209476198 + C,0,-4.2888325864,0.0782614341,-1.2139896174 + C,0,-5.6222576568,0.4555397647,1.2053599767 + H,0,-3.7528296871,-0.0452833121,2.1450705528 + C,0,-5.6283214215,0.44175143,-1.2073040712 + H,0,-3.7634990498,-0.0694737556,-2.1506099771 + C,0,-6.2955338975,0.6310025644,-0.0003237707 + H,0,-6.1415807055,0.6030472518,2.1455366694 + H,0,-6.1523236602,0.5786092943,-2.1464797142 + H,0,-7.3418735567,0.9158161016,0.000677562 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3914 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.3915 calculate D2E/DX2 analytically ! + ! R3 R(1,7) 1.084 calculate D2E/DX2 analytically ! + ! R4 R(2,3) 1.3879 calculate D2E/DX2 analytically ! + ! R5 R(2,8) 1.0839 calculate D2E/DX2 analytically ! + ! R6 R(3,4) 1.3936 calculate D2E/DX2 analytically ! + ! R7 R(3,9) 1.0837 calculate D2E/DX2 analytically ! + ! R8 R(4,5) 1.3866 calculate D2E/DX2 analytically ! + ! R9 R(4,12) 1.5145 calculate D2E/DX2 analytically ! + ! R10 R(5,6) 1.3828 calculate D2E/DX2 analytically ! + ! R11 R(5,11) 2.1351 calculate D2E/DX2 analytically ! + ! R12 R(6,10) 1.0828 calculate D2E/DX2 analytically ! + ! R13 R(11,15) 2.0523 calculate D2E/DX2 analytically ! + ! R14 R(12,13) 1.2825 calculate D2E/DX2 analytically ! + ! R15 R(12,14) 1.2248 calculate D2E/DX2 analytically ! + ! R16 R(15,16) 1.2084 calculate D2E/DX2 analytically ! + ! R17 R(16,17) 1.4303 calculate D2E/DX2 analytically ! + ! R18 R(17,18) 1.4003 calculate D2E/DX2 analytically ! + ! R19 R(17,19) 1.4003 calculate D2E/DX2 analytically ! + ! R20 R(18,20) 1.3879 calculate D2E/DX2 analytically ! + ! R21 R(18,21) 1.084 calculate D2E/DX2 analytically ! + ! R22 R(19,22) 1.3879 calculate D2E/DX2 analytically ! + ! R23 R(19,23) 1.084 calculate D2E/DX2 analytically ! + ! R24 R(20,24) 1.392 calculate D2E/DX2 analytically ! + ! R25 R(20,25) 1.0842 calculate D2E/DX2 analytically ! + ! R26 R(22,24) 1.392 calculate D2E/DX2 analytically ! + ! R27 R(22,26) 1.0841 calculate D2E/DX2 analytically ! + ! R28 R(24,27) 1.0844 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 120.5264 calculate D2E/DX2 analytically ! + ! A2 A(2,1,7) 120.3355 calculate D2E/DX2 analytically ! + ! A3 A(6,1,7) 119.1381 calculate D2E/DX2 analytically ! + ! A4 A(1,2,3) 120.1366 calculate D2E/DX2 analytically ! + ! A5 A(1,2,8) 119.9341 calculate D2E/DX2 analytically ! + ! A6 A(3,2,8) 119.9292 calculate D2E/DX2 analytically ! + ! A7 A(2,3,4) 120.5198 calculate D2E/DX2 analytically ! + ! A8 A(2,3,9) 121.0812 calculate D2E/DX2 analytically ! + ! A9 A(4,3,9) 118.3991 calculate D2E/DX2 analytically ! + ! A10 A(3,4,5) 117.7069 calculate D2E/DX2 analytically ! + ! A11 A(3,4,12) 121.4591 calculate D2E/DX2 analytically ! + ! A12 A(5,4,12) 120.8339 calculate D2E/DX2 analytically ! + ! A13 A(4,5,6) 123.3079 calculate D2E/DX2 analytically ! + ! A14 A(4,5,11) 114.7328 calculate D2E/DX2 analytically ! + ! A15 A(6,5,11) 121.9593 calculate D2E/DX2 analytically ! + ! A16 A(1,6,5) 117.8023 calculate D2E/DX2 analytically ! + ! A17 A(1,6,10) 120.4571 calculate D2E/DX2 analytically ! + ! A18 A(5,6,10) 121.7406 calculate D2E/DX2 analytically ! + ! A19 A(5,11,15) 92.873 calculate D2E/DX2 analytically ! + ! A20 A(4,12,13) 113.8312 calculate D2E/DX2 analytically ! + ! A21 A(4,12,14) 120.1334 calculate D2E/DX2 analytically ! + ! A22 A(13,12,14) 126.0354 calculate D2E/DX2 analytically ! + ! A23 A(16,17,18) 120.0743 calculate D2E/DX2 analytically ! + ! A24 A(16,17,19) 120.0784 calculate D2E/DX2 analytically ! + ! A25 A(18,17,19) 119.8456 calculate D2E/DX2 analytically ! + ! A26 A(17,18,20) 119.8539 calculate D2E/DX2 analytically ! + ! A27 A(17,18,21) 119.6455 calculate D2E/DX2 analytically ! + ! A28 A(20,18,21) 120.5006 calculate D2E/DX2 analytically ! + ! A29 A(17,19,22) 119.8545 calculate D2E/DX2 analytically ! + ! A30 A(17,19,23) 119.6441 calculate D2E/DX2 analytically ! + ! A31 A(22,19,23) 120.5013 calculate D2E/DX2 analytically ! + ! A32 A(18,20,24) 120.1562 calculate D2E/DX2 analytically ! + ! A33 A(18,20,25) 119.693 calculate D2E/DX2 analytically ! + ! A34 A(24,20,25) 120.1508 calculate D2E/DX2 analytically ! + ! A35 A(19,22,24) 120.1556 calculate D2E/DX2 analytically ! + ! A36 A(19,22,26) 119.6926 calculate D2E/DX2 analytically ! + ! A37 A(24,22,26) 120.1518 calculate D2E/DX2 analytically ! + ! A38 A(20,24,22) 120.1341 calculate D2E/DX2 analytically ! + ! A39 A(20,24,27) 119.9331 calculate D2E/DX2 analytically ! + ! A40 A(22,24,27) 119.9328 calculate D2E/DX2 analytically ! + ! A41 L(11,15,16,1,-1) 183.6802 calculate D2E/DX2 analytically ! + ! A42 L(15,16,17,7,-1) 178.5812 calculate D2E/DX2 analytically ! + ! A43 L(11,15,16,1,-2) 179.9954 calculate D2E/DX2 analytically ! + ! A44 L(15,16,17,7,-2) 180.0009 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) 0.0006 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,8) -179.9967 calculate D2E/DX2 analytically ! + ! D3 D(7,1,2,3) 179.9971 calculate D2E/DX2 analytically ! + ! D4 D(7,1,2,8) -0.0002 calculate D2E/DX2 analytically ! + ! D5 D(2,1,6,5) -0.0013 calculate D2E/DX2 analytically ! + ! D6 D(2,1,6,10) 179.9974 calculate D2E/DX2 analytically ! + ! D7 D(7,1,6,5) -179.9978 calculate D2E/DX2 analytically ! + ! D8 D(7,1,6,10) 0.0009 calculate D2E/DX2 analytically ! + ! D9 D(1,2,3,4) -0.0028 calculate D2E/DX2 analytically ! + ! D10 D(1,2,3,9) -179.9971 calculate D2E/DX2 analytically ! + ! D11 D(8,2,3,4) 179.9945 calculate D2E/DX2 analytically ! + ! D12 D(8,2,3,9) 0.0002 calculate D2E/DX2 analytically ! + ! D13 D(2,3,4,5) 0.0055 calculate D2E/DX2 analytically ! + ! D14 D(2,3,4,12) -179.9892 calculate D2E/DX2 analytically ! + ! D15 D(9,3,4,5) 179.9999 calculate D2E/DX2 analytically ! + ! D16 D(9,3,4,12) 0.0052 calculate D2E/DX2 analytically ! + ! D17 D(3,4,5,6) -0.0064 calculate D2E/DX2 analytically ! + ! D18 D(3,4,5,11) -179.9805 calculate D2E/DX2 analytically ! + ! D19 D(12,4,5,6) 179.9884 calculate D2E/DX2 analytically ! + ! D20 D(12,4,5,11) 0.0142 calculate D2E/DX2 analytically ! + ! D21 D(3,4,12,13) 179.9705 calculate D2E/DX2 analytically ! + ! D22 D(3,4,12,14) -0.0302 calculate D2E/DX2 analytically ! + ! D23 D(5,4,12,13) -0.024 calculate D2E/DX2 analytically ! + ! D24 D(5,4,12,14) 179.9753 calculate D2E/DX2 analytically ! + ! D25 D(4,5,6,1) 0.0043 calculate D2E/DX2 analytically ! + ! D26 D(4,5,6,10) -179.9944 calculate D2E/DX2 analytically ! + ! D27 D(11,5,6,1) 179.9766 calculate D2E/DX2 analytically ! + ! D28 D(11,5,6,10) -0.022 calculate D2E/DX2 analytically ! + ! D29 D(4,5,11,15) -179.9805 calculate D2E/DX2 analytically ! + ! D30 D(6,5,11,15) 0.045 calculate D2E/DX2 analytically ! + ! D31 D(5,11,17,18) -89.5846 calculate D2E/DX2 analytically ! + ! D32 D(5,11,17,19) 90.6689 calculate D2E/DX2 analytically ! + ! D33 D(16,17,18,20) 179.4433 calculate D2E/DX2 analytically ! + ! D34 D(16,17,18,21) -0.4725 calculate D2E/DX2 analytically ! + ! D35 D(19,17,18,20) -0.0888 calculate D2E/DX2 analytically ! + ! D36 D(19,17,18,21) 179.9955 calculate D2E/DX2 analytically ! + ! D37 D(16,17,19,22) -179.4505 calculate D2E/DX2 analytically ! + ! D38 D(16,17,19,23) 0.4658 calculate D2E/DX2 analytically ! + ! D39 D(18,17,19,22) 0.0815 calculate D2E/DX2 analytically ! + ! D40 D(18,17,19,23) 179.9979 calculate D2E/DX2 analytically ! + ! D41 D(17,18,20,24) 0.0291 calculate D2E/DX2 analytically ! + ! D42 D(17,18,20,25) -179.9212 calculate D2E/DX2 analytically ! + ! D43 D(21,18,20,24) 179.9441 calculate D2E/DX2 analytically ! + ! D44 D(21,18,20,25) -0.0062 calculate D2E/DX2 analytically ! + ! D45 D(17,19,22,24) -0.0146 calculate D2E/DX2 analytically ! + ! D46 D(17,19,22,26) 179.9224 calculate D2E/DX2 analytically ! + ! D47 D(23,19,22,24) -179.9302 calculate D2E/DX2 analytically ! + ! D48 D(23,19,22,26) 0.0068 calculate D2E/DX2 analytically ! + ! D49 D(18,20,24,22) 0.0382 calculate D2E/DX2 analytically ! + ! D50 D(18,20,24,27) -179.9542 calculate D2E/DX2 analytically ! + ! D51 D(25,20,24,22) 179.9882 calculate D2E/DX2 analytically ! + ! D52 D(25,20,24,27) -0.0041 calculate D2E/DX2 analytically ! + ! D53 D(19,22,24,20) -0.0454 calculate D2E/DX2 analytically ! + ! D54 D(19,22,24,27) 179.9469 calculate D2E/DX2 analytically ! + ! D55 D(26,22,24,20) -179.9822 calculate D2E/DX2 analytically ! + ! D56 D(26,22,24,27) 0.0102 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.349554 3.028684 0.008976 + 2 6 0 2.731899 3.186906 0.008884 + 3 6 0 3.560664 2.073673 0.003956 + 4 6 0 3.020318 0.789133 -0.000881 + 5 6 0 1.638800 0.670867 -0.000687 + 6 6 0 0.783667 1.757504 0.004162 + 7 1 0 0.699237 3.895919 0.012866 + 8 1 0 3.162446 4.181617 0.012712 + 9 1 0 4.639173 2.179138 0.003858 + 10 1 0 -0.292302 1.635669 0.004282 + 11 53 0 0.914156 -1.337510 -0.007648 + 12 6 0 3.904696 -0.440383 -0.006062 + 13 8 0 3.254882 -1.546098 -0.009548 + 14 8 0 5.123629 -0.321004 -0.006631 + 15 6 0 -1.048821 -0.738614 -0.005289 + 16 6 0 -2.224880 -0.460897 -0.004277 + 17 6 0 -3.608287 -0.097828 -0.002923 + 18 6 0 -4.282784 0.091965 1.209476 + 19 6 0 -4.288833 0.078261 -1.213990 + 20 6 0 -5.622258 0.455540 1.205360 + 21 1 0 -3.752830 -0.045283 2.145071 + 22 6 0 -5.628321 0.441751 -1.207304 + 23 1 0 -3.763499 -0.069474 -2.150610 + 24 6 0 -6.295534 0.631003 -0.000324 + 25 1 0 -6.141581 0.603047 2.145537 + 26 1 0 -6.152324 0.578609 -2.146480 + 27 1 0 -7.341874 0.915816 0.000678 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.391370 0.000000 + 3 C 2.408542 1.387863 0.000000 + 4 C 2.794126 2.415077 1.393571 0.000000 + 5 C 2.375513 2.743248 2.379380 1.386572 0.000000 + 6 C 1.391456 2.416365 2.794937 2.437289 1.382771 + 7 H 1.083986 2.152773 3.392407 3.878109 3.359156 + 8 H 2.148451 1.083898 2.145246 3.395486 3.827145 + 9 H 3.397550 2.157155 1.083653 2.133735 3.358145 + 10 H 2.153186 3.398846 3.877782 3.419080 2.158709 + 11 I 4.387881 4.875941 4.317442 2.993089 2.135119 + 12 C 4.308526 3.812204 2.537506 1.514549 2.523725 + 13 O 4.955729 4.761847 3.632689 2.346998 2.743490 + 14 O 5.046216 4.245709 2.859624 2.378309 3.623241 + 15 C 4.465977 5.450115 5.399666 4.346485 3.034792 + 16 C 4.995391 6.154372 6.316378 5.392096 4.026031 + 17 C 5.861348 7.140558 7.490615 6.687683 5.303094 + 18 C 6.464422 7.760532 8.179249 7.435477 6.071637 + 19 C 6.480127 7.774944 8.190217 7.443162 6.079483 + 20 C 7.527189 8.870392 9.401477 8.732721 7.363686 + 21 H 6.328230 7.553942 7.909585 7.153803 5.846949 + 22 C 7.540710 8.883033 9.411045 8.739285 7.370174 + 23 H 6.356549 7.580080 7.929602 7.167895 5.861323 + 24 C 8.012262 9.382285 9.961222 9.317194 7.934434 + 25 H 8.158781 9.485792 10.044036 9.411808 8.071257 + 26 H 8.180894 9.506746 10.059906 9.422594 8.081741 + 27 H 8.944563 10.326607 10.963848 10.362966 8.984013 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.140099 0.000000 + 8 H 3.396319 2.479722 0.000000 + 9 H 3.878492 4.297734 2.488116 0.000000 + 10 H 1.082846 2.468189 4.291527 4.961331 0.000000 + 11 I 3.097786 5.237881 5.959529 5.122763 3.208656 + 12 C 3.817280 5.392480 4.681257 2.720560 4.682402 + 13 O 4.125637 6.012269 5.728504 3.974144 4.765118 + 14 O 4.812024 6.112125 4.911233 2.546668 5.758559 + 15 C 3.096564 4.953276 6.476401 6.392702 2.491913 + 16 C 3.738012 5.247152 7.111716 7.354255 2.851406 + 17 C 4.767763 5.874098 8.009788 8.556004 3.741766 + 18 C 5.467699 6.381417 8.578400 9.241814 4.445161 + 19 C 5.480329 6.400041 8.594409 9.252357 4.458919 + 20 C 6.646342 7.295173 9.616500 10.474319 5.589608 + 21 H 5.330416 6.316666 8.380613 8.941954 4.402706 + 22 C 6.656760 7.311504 9.630816 10.483647 5.600578 + 23 H 5.353281 6.349881 8.409545 8.961187 4.427220 + 24 C 7.168271 7.719241 10.102495 11.043756 6.086720 + 25 H 7.340117 7.885942 10.194116 11.103850 6.313900 + 26 H 7.356835 7.912724 10.218058 11.119444 6.331114 + 27 H 8.169019 8.575583 11.000287 12.047467 7.086230 + 11 12 13 14 15 + 11 I 0.000000 + 12 C 3.122206 0.000000 + 13 O 2.350003 1.282527 0.000000 + 14 O 4.330468 1.224765 2.234519 0.000000 + 15 C 2.052306 4.962486 4.378803 6.186561 0.000000 + 16 C 3.259142 6.129610 5.586187 7.349841 1.208405 + 17 C 4.689277 7.520788 7.014316 8.734768 2.638461 + 18 C 5.525665 8.294320 7.809333 9.493685 3.553031 + 19 C 5.525464 8.298312 7.810049 9.497976 3.553297 + 20 C 6.885573 9.645365 9.180750 10.841864 4.879344 + 21 H 5.299509 7.963741 7.483506 9.137689 3.523693 + 22 C 6.885416 9.648811 9.181366 10.845637 4.879541 + 23 H 5.299118 7.971064 7.484801 9.145543 3.524149 + 24 C 7.473601 10.256343 9.795423 11.458780 5.422533 + 25 H 7.627934 10.326945 9.877081 11.506113 5.688788 + 26 H 7.627663 10.332636 9.878076 11.512400 5.689070 + 27 H 8.558012 11.328047 10.878987 12.526712 6.506895 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.430257 0.000000 + 18 C 2.452309 1.400314 0.000000 + 19 C 2.452345 1.400297 2.423512 0.000000 + 20 C 3.720921 2.412932 1.387946 2.788120 0.000000 + 21 H 2.669655 2.153492 1.083986 3.403799 2.151428 + 22 C 3.720949 2.412928 2.788126 1.387948 2.412711 + 23 H 2.669701 2.153475 3.403806 1.084001 3.872100 + 24 C 4.214556 2.784331 2.409427 2.409431 1.392035 + 25 H 4.592844 3.394802 2.143021 3.872272 1.084153 + 26 H 4.592866 3.394779 3.872266 2.143008 3.395725 + 27 H 5.298961 3.868741 3.390863 3.390866 2.149463 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.872091 0.000000 + 23 H 4.295762 2.151451 0.000000 + 24 C 3.394911 1.392045 3.394937 0.000000 + 25 H 2.475170 3.395732 4.956252 2.151558 0.000000 + 26 H 4.956230 1.084140 2.475179 2.151567 4.292099 + 27 H 4.289915 2.149469 4.289942 1.084411 2.477690 + 26 27 + 26 H 0.000000 + 27 H 2.477705 0.000000 + Stoichiometry C15H9IO2 + Framework group C1[X(C15H9IO2)] + Deg. of freedom 75 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.321687 3.058367 -0.004790 + 2 6 0 2.702687 3.227921 -0.005681 + 3 6 0 3.540557 2.121514 -0.004392 + 4 6 0 3.010768 0.832578 -0.002138 + 5 6 0 1.630266 0.702984 -0.001367 + 6 6 0 0.766247 1.782579 -0.002590 + 7 1 0 0.664276 3.920246 -0.005744 + 8 1 0 3.125058 4.226136 -0.007342 + 9 1 0 4.618164 2.235821 -0.005013 + 10 1 0 -0.308687 1.651924 -0.001855 + 11 53 0 0.922122 -1.311278 0.002764 + 12 6 0 3.905202 -0.389652 -0.000455 + 13 8 0 3.264482 -1.500663 0.002151 + 14 8 0 5.123115 -0.260282 -0.001617 + 15 6 0 -1.045702 -0.728502 0.001692 + 16 6 0 -2.224000 -0.460441 0.001098 + 17 6 0 -3.610338 -0.108732 0.000362 + 18 6 0 -4.286493 0.082237 1.211652 + 19 6 0 -4.292182 0.055053 -1.211701 + 20 6 0 -5.628904 0.434783 1.205445 + 21 1 0 -3.755526 -0.045471 2.148023 + 22 6 0 -5.634608 0.407573 -1.207105 + 23 1 0 -3.765559 -0.093556 -2.147458 + 24 6 0 -6.303474 0.598031 -0.001230 + 25 1 0 -6.149515 0.583233 2.144761 + 26 1 0 -6.159620 0.534920 -2.147055 + 27 1 0 -7.352115 0.874252 -0.001867 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6786682 0.1455348 0.1251016 + Basis read from chk: "Aro_anti_DATS_NH_TS_opt.chk" (5D, 7F) + There are 512 symmetry adapted cartesian basis functions of A symmetry. + There are 490 symmetry adapted basis functions of A symmetry. + 490 basis functions, 777 primitive gaussians, 512 cartesian basis functions + 84 alpha electrons 84 beta electrons + nuclear repulsion energy 1774.2364783628 Hartrees. + NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1774.2213286083 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 27. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 1774.2180486107 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 490 RedAO= T EigKep= 1.61D-06 NBF= 490 + NBsUse= 487 1.00D-06 EigRej= 6.66D-07 NBFU= 487 + Defaulting to unpruned grid for atomic number 53. + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Inv3: Mode=1 IEnd= 19860987. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2548. + Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2572 2462. + Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2548. + Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2570 2476. + Error on total polarization charges = 0.05155 + SCF Done: E(RwB97XD) = -7646.96566447 A.U. after 1 cycles + NFock= 1 Conv=0.32D-08 -V/T= 2.0005 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.06 + (included in total energy above) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 487 + NBasis= 490 NAE= 84 NBE= 84 NFC= 0 NFV= 0 + NROrb= 487 NOA= 84 NOB= 84 NVA= 403 NVB= 403 + + **** Warning!!: The largest alpha MO coefficient is 0.14364702D+03 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 28 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.7810, EpsInf= 2.0678) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=111111111111111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.7810, EpsInf= 2.0678) + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Defaulting to unpruned grid for atomic number 53. + CalDSu exits because no D1Ps are significant. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 81 vectors produced by pass 0 Test12= 4.03D-14 1.19D-09 XBig12= 1.76D+02 6.73D+00. + AX will form 81 AO Fock derivatives at one time. + 81 vectors produced by pass 1 Test12= 4.03D-14 1.19D-09 XBig12= 1.61D+01 8.96D-01. + 81 vectors produced by pass 2 Test12= 4.03D-14 1.19D-09 XBig12= 6.83D-01 1.59D-01. + 81 vectors produced by pass 3 Test12= 4.03D-14 1.19D-09 XBig12= 1.22D-02 1.90D-02. + 81 vectors produced by pass 4 Test12= 4.03D-14 1.19D-09 XBig12= 2.03D-04 1.96D-03. + 81 vectors produced by pass 5 Test12= 4.03D-14 1.19D-09 XBig12= 2.12D-06 1.41D-04. + 81 vectors produced by pass 6 Test12= 4.03D-14 1.19D-09 XBig12= 1.67D-08 1.23D-05. + 64 vectors produced by pass 7 Test12= 4.03D-14 1.19D-09 XBig12= 1.26D-10 1.22D-06. + 7 vectors produced by pass 8 Test12= 4.03D-14 1.19D-09 XBig12= 8.25D-13 9.60D-08. + 3 vectors produced by pass 9 Test12= 4.03D-14 1.19D-09 XBig12= 5.67D-15 6.47D-09. + InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 + Solved reduced A of dimension 641 with 84 vectors. + Isotropic polarizability for W= 0.000000 317.43 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- **********-176.61552-165.98474-165.98349-165.98191 + Alpha occ. eigenvalues -- -36.03760 -31.51971 -31.51545 -31.51088 -23.16290 + Alpha occ. eigenvalues -- -23.16243 -23.15914 -23.15617 -23.15570 -19.22946 + Alpha occ. eigenvalues -- -19.20481 -10.39561 -10.35425 -10.32528 -10.31472 + Alpha occ. eigenvalues -- -10.31423 -10.31040 -10.31039 -10.30472 -10.30318 + Alpha occ. eigenvalues -- -10.30244 -10.30243 -10.29996 -10.29793 -10.29578 + Alpha occ. eigenvalues -- -10.29570 -6.54429 -4.95039 -4.94197 -4.93055 + Alpha occ. eigenvalues -- -2.20531 -2.20418 -2.19400 -2.18689 -2.18532 + Alpha occ. eigenvalues -- -1.16286 -1.07440 -0.98809 -0.98004 -0.90660 + Alpha occ. eigenvalues -- -0.88638 -0.87436 -0.85997 -0.85030 -0.80771 + Alpha occ. eigenvalues -- -0.73443 -0.72752 -0.71190 -0.70642 -0.65481 + Alpha occ. eigenvalues -- -0.64298 -0.61733 -0.57745 -0.57180 -0.56831 + Alpha occ. eigenvalues -- -0.55690 -0.54374 -0.52994 -0.52959 -0.52251 + Alpha occ. eigenvalues -- -0.51851 -0.51631 -0.48694 -0.47841 -0.47624 + Alpha occ. eigenvalues -- -0.45745 -0.44602 -0.44216 -0.43646 -0.43006 + Alpha occ. eigenvalues -- -0.40974 -0.37751 -0.36626 -0.36066 -0.34757 + Alpha occ. eigenvalues -- -0.34483 -0.34124 -0.32982 -0.32485 + Alpha virt. eigenvalues -- -0.00309 0.01781 0.03534 0.03854 0.04556 + Alpha virt. eigenvalues -- 0.06083 0.06460 0.07439 0.08356 0.08429 + Alpha virt. eigenvalues -- 0.08524 0.09052 0.09572 0.10206 0.10271 + Alpha virt. eigenvalues -- 0.10890 0.10976 0.11066 0.11945 0.12463 + Alpha virt. eigenvalues -- 0.13133 0.13363 0.13618 0.13678 0.13845 + Alpha virt. eigenvalues -- 0.14552 0.14816 0.15218 0.15382 0.16851 + Alpha virt. eigenvalues -- 0.17101 0.17901 0.18101 0.18186 0.18809 + Alpha virt. eigenvalues -- 0.19775 0.20232 0.20244 0.20773 0.20797 + Alpha virt. eigenvalues -- 0.20882 0.21521 0.22310 0.22490 0.22579 + Alpha virt. eigenvalues -- 0.23076 0.23733 0.24241 0.24439 0.24625 + Alpha virt. eigenvalues -- 0.25167 0.25687 0.26085 0.26909 0.26959 + Alpha virt. eigenvalues -- 0.27170 0.27617 0.28163 0.28558 0.28732 + Alpha virt. eigenvalues -- 0.28952 0.29115 0.29278 0.29806 0.30266 + Alpha virt. eigenvalues -- 0.30834 0.31391 0.31687 0.32043 0.32137 + Alpha virt. eigenvalues -- 0.32503 0.33340 0.33348 0.33715 0.34310 + Alpha virt. eigenvalues -- 0.34492 0.35416 0.35709 0.35971 0.36490 + Alpha virt. eigenvalues -- 0.36781 0.37009 0.38075 0.38131 0.38914 + Alpha virt. eigenvalues -- 0.40050 0.40539 0.41025 0.42279 0.42446 + Alpha virt. eigenvalues -- 0.43204 0.43581 0.44167 0.45288 0.45553 + Alpha virt. eigenvalues -- 0.47804 0.48985 0.49213 0.50881 0.51969 + Alpha virt. eigenvalues -- 0.53824 0.54916 0.55368 0.56034 0.57175 + Alpha virt. eigenvalues -- 0.59033 0.59444 0.60450 0.60465 0.61288 + Alpha virt. eigenvalues -- 0.61648 0.61663 0.62097 0.62794 0.63097 + Alpha virt. eigenvalues -- 0.63332 0.64069 0.65944 0.66722 0.67060 + Alpha virt. eigenvalues -- 0.68877 0.69217 0.69918 0.70348 0.70396 + Alpha virt. eigenvalues -- 0.71218 0.71591 0.71673 0.72328 0.73657 + Alpha virt. eigenvalues -- 0.73816 0.74932 0.75660 0.76155 0.76859 + Alpha virt. eigenvalues -- 0.77460 0.77643 0.79096 0.79285 0.79989 + Alpha virt. eigenvalues -- 0.80637 0.80881 0.82081 0.82483 0.83376 + Alpha virt. eigenvalues -- 0.83743 0.86037 0.86853 0.87742 0.88060 + Alpha virt. eigenvalues -- 0.89004 0.90490 0.90778 0.91951 0.92047 + Alpha virt. eigenvalues -- 0.93130 0.93808 0.93966 0.95491 0.95979 + Alpha virt. eigenvalues -- 0.96383 0.98284 0.98468 1.00194 1.01041 + Alpha virt. eigenvalues -- 1.01970 1.02710 1.03113 1.05798 1.06326 + Alpha virt. eigenvalues -- 1.06993 1.07037 1.07772 1.09485 1.11195 + Alpha virt. eigenvalues -- 1.11845 1.13020 1.14481 1.14846 1.15347 + Alpha virt. eigenvalues -- 1.15431 1.17129 1.17528 1.18218 1.19023 + Alpha virt. eigenvalues -- 1.19199 1.20582 1.20807 1.22076 1.25806 + Alpha virt. eigenvalues -- 1.26028 1.26626 1.29721 1.31242 1.34091 + Alpha virt. eigenvalues -- 1.34989 1.39021 1.39784 1.41903 1.43652 + Alpha virt. eigenvalues -- 1.45999 1.48139 1.50424 1.52686 1.54063 + Alpha virt. eigenvalues -- 1.57178 1.57689 1.58152 1.58703 1.58983 + Alpha virt. eigenvalues -- 1.60569 1.60623 1.61392 1.61687 1.62360 + Alpha virt. eigenvalues -- 1.65038 1.65322 1.66614 1.66644 1.67515 + Alpha virt. eigenvalues -- 1.67582 1.68408 1.73039 1.74018 1.75020 + Alpha virt. eigenvalues -- 1.75353 1.75509 1.77364 1.79560 1.81291 + Alpha virt. eigenvalues -- 1.82349 1.82408 1.83320 1.83874 1.84901 + Alpha virt. eigenvalues -- 1.85935 1.89995 1.90698 1.91962 1.92702 + Alpha virt. eigenvalues -- 1.97503 1.98367 1.99581 2.00417 2.00671 + Alpha virt. eigenvalues -- 2.00741 2.02039 2.02703 2.02873 2.04034 + Alpha virt. eigenvalues -- 2.04255 2.05559 2.05729 2.06002 2.06667 + Alpha virt. eigenvalues -- 2.08204 2.09602 2.11037 2.14164 2.14734 + Alpha virt. eigenvalues -- 2.15640 2.16552 2.17354 2.26169 2.28510 + Alpha virt. eigenvalues -- 2.29792 2.32896 2.35234 2.41996 2.43064 + Alpha virt. eigenvalues -- 2.45578 2.48004 2.49234 2.49423 2.49680 + Alpha virt. eigenvalues -- 2.51852 2.52887 2.53911 2.59887 2.66707 + Alpha virt. eigenvalues -- 2.67895 2.71542 2.73216 2.74527 2.74571 + Alpha virt. eigenvalues -- 2.75719 2.77344 2.78378 2.79859 2.80302 + Alpha virt. eigenvalues -- 2.81645 2.82612 2.83981 2.84358 2.85063 + Alpha virt. eigenvalues -- 2.85485 2.86208 2.87468 2.89079 2.89355 + Alpha virt. eigenvalues -- 2.89512 2.90251 2.91660 2.91882 2.92727 + Alpha virt. eigenvalues -- 2.94054 2.96349 2.96502 2.98895 2.99787 + Alpha virt. eigenvalues -- 3.00674 3.02148 3.02275 3.06700 3.07101 + Alpha virt. eigenvalues -- 3.07924 3.13480 3.14238 3.16134 3.18670 + Alpha virt. eigenvalues -- 3.18994 3.19263 3.22283 3.28600 3.30047 + Alpha virt. eigenvalues -- 3.31011 3.35374 3.37656 3.43719 3.44112 + Alpha virt. eigenvalues -- 3.47871 3.48478 3.48502 3.52627 3.59209 + Alpha virt. eigenvalues -- 3.61125 3.61648 3.62914 3.66320 3.70007 + Alpha virt. eigenvalues -- 3.71714 3.73326 3.78764 3.83638 3.92732 + Alpha virt. eigenvalues -- 4.07965 4.08085 4.11430 4.12620 4.14131 + Alpha virt. eigenvalues -- 4.16802 4.19355 4.20443 4.24650 4.26138 + Alpha virt. eigenvalues -- 4.32024 4.32420 4.35662 4.43141 4.62309 + Alpha virt. eigenvalues -- 4.72895 4.93544 4.94022 5.13760 5.18107 + Alpha virt. eigenvalues -- 5.30422 5.35903 5.73649 6.01049 6.14564 + Alpha virt. eigenvalues -- 6.28591 6.45228 23.54009 23.64441 23.83138 + Alpha virt. eigenvalues -- 23.98915 24.05060 24.07864 24.08155 24.10471 + Alpha virt. eigenvalues -- 24.19428 24.20049 24.22325 24.23284 24.32197 + Alpha virt. eigenvalues -- 24.32601 25.07176 28.13421 28.49287 28.56098 + Alpha virt. eigenvalues -- 28.62278 28.64524 28.65796 28.75363 28.79376 + Alpha virt. eigenvalues -- 28.90696 50.07132 50.21800 128.01996 128.10140 + Alpha virt. eigenvalues -- 128.19553 151.883501902.29446 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 9.342869 -0.872628 1.205545 0.407592 -2.296496 -1.920629 + 2 C -0.872628 8.720856 -4.105715 -0.207816 1.369794 0.912653 + 3 C 1.205545 -4.105715 18.018659 -0.892904 -5.505990 -1.999407 + 4 C 0.407592 -0.207816 -0.892904 10.319469 -0.029226 -2.487088 + 5 C -2.296496 1.369794 -5.505990 -0.029226 13.701383 -1.652560 + 6 C -1.920629 0.912653 -1.999407 -2.487088 -1.652560 13.141987 + 7 H 0.394116 0.006620 -0.030985 0.000836 -0.016107 0.006854 + 8 H -0.016860 0.434450 -0.055082 0.017111 -0.009086 -0.014031 + 9 H -0.004847 -0.046332 0.474732 -0.084542 -0.000249 0.002723 + 10 H -0.071404 -0.008668 -0.003275 0.012052 -0.047829 0.466633 + 11 I -0.002244 -0.024551 0.001167 -0.256014 0.341147 0.078401 + 12 C 0.307868 -0.098704 -0.237689 -0.682815 -0.355953 -0.713459 + 13 O -0.049064 0.062246 -0.198649 -0.366818 0.218793 0.267888 + 14 O 0.008717 0.083880 -0.098044 -0.214114 0.016177 0.001981 + 15 C 0.051890 -0.112213 0.276810 0.650741 0.208050 -1.024056 + 16 C -0.284824 0.220089 -0.373669 -0.893623 -0.441269 1.698356 + 17 C 0.068725 -0.092922 0.134671 0.345007 0.303940 -0.727992 + 18 C -0.002585 -0.002021 -0.000692 0.000910 -0.024053 0.026838 + 19 C 0.001656 -0.001967 -0.000757 0.001196 -0.031535 0.031810 + 20 C -0.000996 -0.002435 0.002030 0.007733 0.031848 -0.034583 + 21 H 0.000010 0.000034 -0.000053 -0.000240 -0.001405 0.001533 + 22 C -0.000578 -0.002411 0.002026 0.007774 0.031736 -0.034786 + 23 H -0.000007 0.000033 -0.000051 -0.000238 -0.001330 0.001456 + 24 C 0.002260 -0.000037 -0.000118 -0.000114 -0.008238 0.008418 + 25 H 0.000019 0.000002 -0.000001 -0.000006 -0.000083 0.000069 + 26 H 0.000018 0.000002 -0.000001 -0.000006 -0.000082 0.000069 + 27 H 0.000005 0.000000 -0.000000 -0.000001 -0.000009 0.000001 + 7 8 9 10 11 12 + 1 C 0.394116 -0.016860 -0.004847 -0.071404 -0.002244 0.307868 + 2 C 0.006620 0.434450 -0.046332 -0.008668 -0.024551 -0.098704 + 3 C -0.030985 -0.055082 0.474732 -0.003275 0.001167 -0.237689 + 4 C 0.000836 0.017111 -0.084542 0.012052 -0.256014 -0.682815 + 5 C -0.016107 -0.009086 -0.000249 -0.047829 0.341147 -0.355953 + 6 C 0.006854 -0.014031 0.002723 0.466633 0.078401 -0.713459 + 7 H 0.443450 -0.004877 -0.000063 -0.005418 -0.000052 0.000172 + 8 H -0.004877 0.445235 -0.004359 -0.000074 0.000044 0.005762 + 9 H -0.000063 -0.004359 0.439549 0.000022 -0.000121 0.015547 + 10 H -0.005418 -0.000074 0.000022 0.436785 -0.009715 0.005688 + 11 I -0.000052 0.000044 -0.000121 -0.009715 51.720518 0.021168 + 12 C 0.000172 0.005762 0.015547 0.005688 0.021168 7.185734 + 13 O 0.000029 0.000021 -0.000223 0.000128 -0.001129 0.116870 + 14 O -0.000014 0.000093 0.007977 0.000037 -0.000608 0.541580 + 15 C -0.000674 0.000004 0.000036 -0.015033 0.250750 -0.059714 + 16 C 0.004216 -0.000059 0.000055 0.014653 -0.065178 0.010920 + 17 C -0.001834 0.000018 -0.000014 -0.004391 -0.035022 -0.004489 + 18 C 0.000044 -0.000000 0.000000 -0.002414 0.003516 0.001169 + 19 C 0.000041 0.000000 0.000000 -0.002670 0.003566 0.001299 + 20 C -0.000053 0.000000 -0.000000 0.000318 0.002153 -0.000066 + 21 H -0.000000 0.000000 0.000000 -0.000013 -0.000028 0.000013 + 22 C -0.000053 0.000000 -0.000000 0.000269 0.002157 -0.000062 + 23 H -0.000000 0.000000 0.000000 -0.000011 -0.000028 0.000012 + 24 C 0.000012 -0.000000 0.000000 -0.000275 0.000026 0.000059 + 25 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 + 26 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 + 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 + 13 14 15 16 17 18 + 1 C -0.049064 0.008717 0.051890 -0.284824 0.068725 -0.002585 + 2 C 0.062246 0.083880 -0.112213 0.220089 -0.092922 -0.002021 + 3 C -0.198649 -0.098044 0.276810 -0.373669 0.134671 -0.000692 + 4 C -0.366818 -0.214114 0.650741 -0.893623 0.345007 0.000910 + 5 C 0.218793 0.016177 0.208050 -0.441269 0.303940 -0.024053 + 6 C 0.267888 0.001981 -1.024056 1.698356 -0.727992 0.026838 + 7 H 0.000029 -0.000014 -0.000674 0.004216 -0.001834 0.000044 + 8 H 0.000021 0.000093 0.000004 -0.000059 0.000018 -0.000000 + 9 H -0.000223 0.007977 0.000036 0.000055 -0.000014 0.000000 + 10 H 0.000128 0.000037 -0.015033 0.014653 -0.004391 -0.002414 + 11 I -0.001129 -0.000608 0.250750 -0.065178 -0.035022 0.003516 + 12 C 0.116870 0.541580 -0.059714 0.010920 -0.004489 0.001169 + 13 O 8.547980 -0.130425 -0.035658 0.029045 -0.005906 0.000142 + 14 O -0.130425 8.225094 0.001398 -0.000913 0.000185 0.000002 + 15 C -0.035658 0.001398 7.793760 -2.417765 1.231379 -0.229647 + 16 C 0.029045 -0.000913 -2.417765 11.156180 -3.435073 0.304193 + 17 C -0.005906 0.000185 1.231379 -3.435073 8.758131 -0.619191 + 18 C 0.000142 0.000002 -0.229647 0.304193 -0.619191 12.139297 + 19 C 0.000137 0.000002 -0.232698 0.325187 -0.614962 -4.238483 + 20 C -0.000035 0.000001 0.195168 -0.364042 0.399654 -2.172709 + 21 H -0.000000 0.000000 -0.005738 0.042355 -0.066547 0.476048 + 22 C -0.000035 0.000001 0.196289 -0.369049 0.397194 0.888907 + 23 H -0.000000 0.000000 -0.005721 0.042358 -0.066614 -0.013232 + 24 C 0.000003 -0.000000 -0.019818 -0.141922 -0.361140 0.073027 + 25 H 0.000000 -0.000000 -0.000418 0.005705 0.015153 -0.046894 + 26 H 0.000000 -0.000000 -0.000421 0.005706 0.015136 -0.004104 + 27 H 0.000000 -0.000000 -0.000095 0.004411 0.016186 -0.018346 + 19 20 21 22 23 24 + 1 C 0.001656 -0.000996 0.000010 -0.000578 -0.000007 0.002260 + 2 C -0.001967 -0.002435 0.000034 -0.002411 0.000033 -0.000037 + 3 C -0.000757 0.002030 -0.000053 0.002026 -0.000051 -0.000118 + 4 C 0.001196 0.007733 -0.000240 0.007774 -0.000238 -0.000114 + 5 C -0.031535 0.031848 -0.001405 0.031736 -0.001330 -0.008238 + 6 C 0.031810 -0.034583 0.001533 -0.034786 0.001456 0.008418 + 7 H 0.000041 -0.000053 -0.000000 -0.000053 -0.000000 0.000012 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 + 9 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 10 H -0.002670 0.000318 -0.000013 0.000269 -0.000011 -0.000275 + 11 I 0.003566 0.002153 -0.000028 0.002157 -0.000028 0.000026 + 12 C 0.001299 -0.000066 0.000013 -0.000062 0.000012 0.000059 + 13 O 0.000137 -0.000035 -0.000000 -0.000035 -0.000000 0.000003 + 14 O 0.000002 0.000001 0.000000 0.000001 0.000000 -0.000000 + 15 C -0.232698 0.195168 -0.005738 0.196289 -0.005721 -0.019818 + 16 C 0.325187 -0.364042 0.042355 -0.369049 0.042358 -0.141922 + 17 C -0.614962 0.399654 -0.066547 0.397194 -0.066614 -0.361140 + 18 C -4.238483 -2.172709 0.476048 0.888907 -0.013232 0.073027 + 19 C 12.104962 0.894115 -0.013129 -2.157694 0.476097 0.060110 + 20 C 0.894115 6.825266 -0.064351 -0.190933 -0.006833 0.338560 + 21 H -0.013129 -0.064351 0.444541 -0.006804 -0.000021 0.000946 + 22 C -2.157694 -0.190933 -0.006804 6.818208 -0.064271 0.343096 + 23 H 0.476097 -0.006833 -0.000021 -0.064271 0.444555 0.000966 + 24 C 0.060110 0.338560 0.000946 0.343096 0.000966 5.547332 + 25 H -0.004183 0.422147 -0.004177 -0.008765 0.000026 -0.019871 + 26 H -0.047055 -0.008798 0.000026 0.422188 -0.004177 -0.019775 + 27 H -0.018314 -0.022963 -0.000066 -0.022955 -0.000066 0.426220 + 25 26 27 + 1 C 0.000019 0.000018 0.000005 + 2 C 0.000002 0.000002 0.000000 + 3 C -0.000001 -0.000001 -0.000000 + 4 C -0.000006 -0.000006 -0.000001 + 5 C -0.000083 -0.000082 -0.000009 + 6 C 0.000069 0.000069 0.000001 + 7 H 0.000000 0.000000 0.000000 + 8 H -0.000000 -0.000000 -0.000000 + 9 H 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 -0.000000 + 11 I 0.000000 0.000000 0.000000 + 12 C 0.000000 0.000000 -0.000000 + 13 O 0.000000 0.000000 0.000000 + 14 O -0.000000 -0.000000 -0.000000 + 15 C -0.000418 -0.000421 -0.000095 + 16 C 0.005705 0.005706 0.004411 + 17 C 0.015153 0.015136 0.016186 + 18 C -0.046894 -0.004104 -0.018346 + 19 C -0.004183 -0.047055 -0.018314 + 20 C 0.422147 -0.008798 -0.022963 + 21 H -0.004177 0.000026 -0.000066 + 22 C -0.008765 0.422188 -0.022955 + 23 H 0.000026 -0.004177 -0.000066 + 24 C -0.019871 -0.019775 0.426220 + 25 H 0.448834 -0.000063 -0.004667 + 26 H -0.000063 0.448832 -0.004667 + 27 H -0.004667 -0.004667 0.446803 + Mulliken charges: + 1 + 1 C -0.268128 + 2 C -0.232237 + 3 C -0.612558 + 4 C 0.345143 + 5 C 0.198633 + 6 C -0.039079 + 7 H 0.203743 + 8 H 0.201691 + 9 H 0.200111 + 10 H 0.234603 + 11 I 0.970074 + 12 C -0.060910 + 13 O -0.455338 + 14 O -0.443006 + 15 C -0.696604 + 16 C 0.923956 + 17 C 0.350716 + 18 C -0.539722 + 19 C -0.536734 + 20 C -0.250199 + 21 H 0.197066 + 22 C -0.251452 + 23 H 0.197098 + 24 C -0.229726 + 25 H 0.197170 + 26 H 0.197169 + 27 H 0.198522 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.064385 + 2 C -0.030546 + 3 C -0.412448 + 4 C 0.345143 + 5 C 0.198633 + 6 C 0.195524 + 11 I 0.970074 + 12 C -0.060910 + 13 O -0.455338 + 14 O -0.443006 + 15 C -0.696604 + 16 C 0.923956 + 17 C 0.350716 + 18 C -0.342656 + 19 C -0.339636 + 20 C -0.053029 + 22 C -0.054284 + 24 C -0.031204 + APT charges: + 1 + 1 C 0.009244 + 2 C -0.072483 + 3 C -0.041655 + 4 C -0.393725 + 5 C 0.269237 + 6 C -0.287297 + 7 H 0.068960 + 8 H 0.075914 + 9 H 0.094437 + 10 H 0.146586 + 11 I 1.948183 + 12 C 1.854979 + 13 O -1.582939 + 14 O -1.325640 + 15 C -1.028826 + 16 C 0.249178 + 17 C 0.028305 + 18 C -0.056912 + 19 C -0.057000 + 20 C -0.121686 + 21 H 0.087218 + 22 C -0.121194 + 23 H 0.087359 + 24 C -0.027075 + 25 H 0.064559 + 26 H 0.064342 + 27 H 0.067930 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.078204 + 2 C 0.003432 + 3 C 0.052782 + 4 C -0.393725 + 5 C 0.269237 + 6 C -0.140711 + 11 I 1.948183 + 12 C 1.854979 + 13 O -1.582939 + 14 O -1.325640 + 15 C -1.028826 + 16 C 0.249178 + 17 C 0.028305 + 18 C 0.030306 + 19 C 0.030359 + 20 C -0.057127 + 22 C -0.056851 + 24 C 0.040855 + Electronic spatial extent (au): = 8025.8166 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -13.0711 Y= 3.6933 Z= 0.0000 Tot= 13.5829 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -155.1300 YY= -115.0304 ZZ= -119.6695 + XY= 10.8800 XZ= 0.0324 YZ= 0.0950 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -25.1867 YY= 14.9129 ZZ= 10.2738 + XY= 10.8800 XZ= 0.0324 YZ= 0.0950 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -414.8674 YYY= -25.8503 ZZZ= 0.1745 XYY= 49.1373 + XXY= 83.1434 XXZ= -0.2822 XZZ= -15.1490 YZZ= -29.7392 + YYZ= 0.0204 XYZ= -0.6452 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9087.8906 YYYY= -1370.2208 ZZZZ= -353.6782 XXXY= -17.2019 + XXXZ= 2.8668 YYYX= 66.8189 YYYZ= -0.7396 ZZZX= 0.4894 + ZZZY= 0.7287 XXYY= -1797.1923 XXZZ= -1378.6671 YYZZ= -362.4412 + XXYZ= 2.9240 YYXZ= -0.6841 ZZXY= -57.8787 + N-N= 1.774218048611D+03 E-N=-2.166489113502D+04 KE= 7.643492091899D+03 + Exact polarizability: 459.495 -15.504 275.945 0.127 0.427 216.862 + Approx polarizability: 324.282 -16.884 212.320 0.097 0.331 174.825 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Full mass-weighted force constant matrix: + Low frequencies --- -12.3004 -9.0112 -0.0093 0.0124 0.0133 5.4622 + Low frequencies --- 6.1429 23.0439 27.4920 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 184.1876761 69.5647320 285.9802197 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 9.2171 22.6052 27.2444 + Red. masses -- 3.9222 7.1223 7.8823 + Frc consts -- 0.0002 0.0021 0.0034 + IR Inten -- 0.0026 0.6091 6.6416 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.07 0.22 0.06 -0.01 -0.01 -0.00 -0.21 + 2 6 -0.00 0.00 0.09 0.23 -0.03 -0.00 -0.01 0.00 -0.07 + 3 6 -0.00 0.00 0.07 0.16 -0.07 0.00 -0.01 0.00 0.08 + 4 6 -0.00 0.00 0.03 0.09 -0.04 0.00 -0.00 0.00 0.08 + 5 6 -0.00 0.00 0.02 0.08 0.04 -0.00 -0.00 -0.00 -0.07 + 6 6 -0.00 -0.00 0.04 0.14 0.09 -0.01 -0.00 -0.00 -0.21 + 7 1 -0.00 0.00 0.09 0.27 0.09 -0.01 -0.01 -0.00 -0.32 + 8 1 -0.00 0.00 0.11 0.29 -0.05 -0.00 -0.01 0.00 -0.07 + 9 1 -0.00 0.00 0.08 0.17 -0.14 0.01 -0.01 0.00 0.19 + 10 1 -0.00 -0.00 0.03 0.14 0.15 -0.01 -0.00 -0.01 -0.32 + 11 53 0.00 -0.00 -0.03 -0.04 0.08 -0.00 0.00 -0.00 -0.07 + 12 6 -0.00 0.00 0.01 0.02 -0.10 0.01 -0.00 0.00 0.23 + 13 8 0.00 0.00 -0.02 -0.05 -0.06 0.01 0.00 0.00 0.16 + 14 8 -0.00 0.00 0.02 0.02 -0.17 0.01 -0.00 0.01 0.40 + 15 6 0.00 -0.00 -0.02 -0.01 0.18 -0.01 0.00 -0.01 -0.16 + 16 6 0.00 -0.00 -0.01 -0.03 0.11 -0.00 0.00 -0.00 -0.12 + 17 6 0.00 0.00 -0.00 -0.05 0.01 -0.00 0.00 0.00 -0.02 + 18 6 0.07 0.23 -0.00 -0.07 -0.06 0.00 0.09 -0.04 0.03 + 19 6 -0.07 -0.23 0.00 -0.07 -0.06 0.00 -0.08 0.04 0.03 + 20 6 0.07 0.23 0.01 -0.10 -0.18 0.00 0.09 -0.04 0.14 + 21 1 0.12 0.41 -0.01 -0.05 -0.01 -0.00 0.15 -0.07 -0.01 + 22 6 -0.07 -0.23 0.01 -0.10 -0.18 0.00 -0.08 0.05 0.14 + 23 1 -0.12 -0.40 0.00 -0.06 -0.01 -0.00 -0.15 0.07 -0.01 + 24 6 0.00 0.00 0.01 -0.12 -0.25 0.01 0.00 0.01 0.19 + 25 1 0.12 0.41 0.01 -0.11 -0.23 0.01 0.15 -0.07 0.18 + 26 1 -0.12 -0.41 0.02 -0.12 -0.23 0.01 -0.15 0.08 0.18 + 27 1 0.00 -0.00 0.02 -0.15 -0.35 0.01 0.00 0.01 0.27 + 4 5 6 + A A A + Frequencies -- 74.6602 112.4269 117.4113 + Red. masses -- 7.3814 5.6065 4.4936 + Frc consts -- 0.0242 0.0418 0.0365 + IR Inten -- 2.9073 2.8837 2.5183 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.09 -0.08 -0.04 0.00 0.00 0.00 0.14 + 2 6 0.00 0.00 -0.02 -0.08 -0.01 -0.00 0.00 -0.00 -0.20 + 3 6 0.00 -0.00 0.04 -0.06 0.01 -0.00 0.00 -0.00 -0.27 + 4 6 0.00 -0.00 0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.07 + 5 6 0.00 0.00 -0.04 -0.03 -0.03 0.00 0.00 0.00 0.13 + 6 6 0.00 0.00 -0.09 -0.05 -0.05 0.00 0.00 0.00 0.30 + 7 1 0.00 0.00 -0.13 -0.10 -0.05 0.00 0.00 0.00 0.27 + 8 1 0.00 -0.00 -0.02 -0.10 -0.00 -0.00 0.00 -0.00 -0.38 + 9 1 0.00 -0.00 0.09 -0.06 0.03 -0.01 0.00 -0.00 -0.47 + 10 1 0.00 0.00 -0.13 -0.04 -0.07 0.01 0.00 0.00 0.52 + 11 53 -0.00 0.00 -0.05 0.01 -0.05 0.00 -0.00 0.00 -0.02 + 12 6 0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.04 + 13 8 -0.00 -0.00 -0.27 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 + 14 8 0.00 0.00 0.27 -0.01 0.03 0.00 0.00 0.00 0.20 + 15 6 -0.00 -0.00 0.23 0.03 0.05 0.00 -0.00 -0.00 -0.00 + 16 6 -0.00 -0.00 0.31 0.09 0.27 -0.00 -0.00 -0.00 -0.03 + 17 6 -0.00 -0.00 0.21 0.10 0.30 -0.00 -0.00 -0.00 -0.02 + 18 6 -0.14 0.03 0.12 0.07 0.21 -0.00 0.01 -0.01 -0.02 + 19 6 0.14 -0.03 0.12 0.07 0.21 -0.00 -0.01 0.00 -0.02 + 20 6 -0.14 0.03 -0.05 -0.00 -0.08 0.00 0.01 -0.00 0.00 + 21 1 -0.26 0.06 0.19 0.09 0.30 -0.00 0.02 -0.01 -0.02 + 22 6 0.14 -0.03 -0.05 -0.00 -0.08 0.00 -0.01 0.00 0.00 + 23 1 0.26 -0.06 0.19 0.10 0.30 -0.00 -0.03 0.00 -0.02 + 24 6 0.00 0.00 -0.14 -0.05 -0.26 0.00 0.00 0.00 0.01 + 25 1 -0.26 0.06 -0.12 -0.04 -0.19 0.00 0.03 -0.00 0.01 + 26 1 0.26 -0.06 -0.12 -0.03 -0.19 0.00 -0.03 0.01 0.01 + 27 1 0.00 0.00 -0.27 -0.12 -0.53 0.00 0.00 0.01 0.02 + 7 8 9 + A A A + Frequencies -- 131.1201 189.5627 195.7767 + Red. masses -- 10.8797 5.9027 9.4714 + Frc consts -- 0.1102 0.1250 0.2139 + IR Inten -- 6.0569 0.0973 24.4452 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.02 0.00 0.00 -0.23 0.05 -0.05 0.00 + 2 6 -0.00 -0.00 -0.06 0.00 0.00 -0.20 0.04 0.00 0.00 + 3 6 -0.00 0.00 -0.04 0.00 0.00 0.17 0.07 0.03 -0.00 + 4 6 -0.00 0.00 0.04 0.00 0.00 0.36 0.13 0.01 -0.00 + 5 6 -0.00 -0.00 0.09 0.00 0.00 0.35 0.12 -0.05 -0.00 + 6 6 -0.00 -0.00 0.07 0.00 0.00 0.13 0.10 -0.07 -0.00 + 7 1 -0.00 -0.00 0.02 0.00 0.00 -0.53 0.02 -0.08 0.00 + 8 1 -0.00 -0.00 -0.13 0.00 -0.00 -0.50 0.01 0.02 0.00 + 9 1 -0.00 0.00 -0.10 0.00 0.00 0.15 0.07 0.06 -0.00 + 10 1 -0.00 -0.00 0.09 0.00 0.00 0.10 0.10 -0.10 -0.00 + 11 53 0.00 -0.00 -0.11 0.00 -0.00 -0.02 0.02 -0.06 0.00 + 12 6 -0.00 0.00 0.12 0.00 0.00 0.05 0.23 0.08 -0.00 + 13 8 0.00 0.00 0.59 0.00 0.00 -0.12 0.30 0.05 0.00 + 14 8 -0.00 -0.00 -0.22 0.00 0.00 -0.14 0.22 0.22 -0.00 + 15 6 0.00 0.00 -0.09 -0.00 -0.00 0.07 -0.11 -0.09 0.00 + 16 6 0.00 0.00 0.21 -0.00 -0.00 -0.02 -0.12 0.00 0.00 + 17 6 0.00 0.00 0.20 -0.00 0.00 -0.03 -0.16 0.06 -0.00 + 18 6 -0.12 0.03 0.13 0.02 -0.01 -0.02 -0.21 0.08 -0.02 + 19 6 0.12 -0.03 0.13 -0.02 0.01 -0.02 -0.21 0.08 0.02 + 20 6 -0.12 0.03 -0.02 0.02 -0.00 0.00 -0.23 0.06 -0.01 + 21 1 -0.22 0.05 0.19 0.03 -0.01 -0.03 -0.24 0.09 0.00 + 22 6 0.12 -0.03 -0.02 -0.02 0.00 0.00 -0.23 0.06 0.01 + 23 1 0.22 -0.05 0.19 -0.03 0.01 -0.03 -0.24 0.09 -0.00 + 24 6 0.00 -0.00 -0.10 -0.00 -0.00 0.01 -0.26 0.04 -0.00 + 25 1 -0.22 0.05 -0.08 0.03 -0.01 0.01 -0.22 0.05 -0.00 + 26 1 0.22 -0.06 -0.08 -0.03 0.01 0.01 -0.21 0.05 0.00 + 27 1 -0.00 -0.00 -0.21 -0.00 -0.00 0.03 -0.26 0.02 0.00 + 10 11 12 + A A A + Frequencies -- 217.9971 245.0381 279.5389 + Red. masses -- 17.4336 7.1234 10.1304 + Frc consts -- 0.4881 0.2520 0.4664 + IR Inten -- 209.6476 22.6404 41.6181 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.10 -0.01 0.00 -0.21 -0.21 -0.00 0.07 0.08 -0.00 + 2 6 -0.10 -0.00 0.00 -0.23 -0.10 -0.00 0.07 0.07 -0.00 + 3 6 -0.06 0.02 -0.00 -0.08 -0.00 0.00 0.02 0.04 0.00 + 4 6 -0.06 0.02 -0.00 0.09 -0.07 0.00 -0.06 0.07 0.00 + 5 6 -0.05 0.02 -0.00 0.09 -0.13 0.00 -0.03 0.02 0.00 + 6 6 -0.09 -0.01 -0.00 -0.04 -0.25 0.00 0.03 0.09 0.00 + 7 1 -0.10 -0.01 0.00 -0.30 -0.27 -0.00 0.08 0.08 -0.00 + 8 1 -0.11 0.01 0.00 -0.33 -0.05 -0.00 0.10 0.06 -0.01 + 9 1 -0.06 0.06 -0.00 -0.10 0.17 0.00 0.02 -0.02 0.00 + 10 1 -0.08 -0.05 0.00 -0.02 -0.40 0.00 0.02 0.16 0.00 + 11 53 0.26 0.02 -0.00 -0.01 0.08 0.00 0.01 -0.13 0.00 + 12 6 -0.19 -0.06 0.00 0.12 -0.09 0.00 -0.09 0.09 -0.00 + 13 8 -0.32 -0.03 0.00 0.10 -0.08 -0.00 -0.05 0.05 -0.01 + 14 8 -0.18 -0.35 0.00 0.13 -0.10 -0.00 -0.10 0.14 0.00 + 15 6 -0.04 -0.01 0.00 0.07 0.32 -0.00 0.15 0.57 -0.04 + 16 6 -0.06 0.01 0.00 0.03 0.11 -0.00 0.08 0.29 -0.01 + 17 6 -0.14 0.04 -0.00 -0.01 -0.04 0.00 -0.02 -0.05 0.01 + 18 6 -0.20 0.05 -0.02 -0.02 -0.07 0.00 -0.07 -0.16 0.00 + 19 6 -0.20 0.06 0.02 -0.02 -0.07 0.00 -0.06 -0.16 0.01 + 20 6 -0.22 0.06 -0.02 -0.00 -0.01 0.00 -0.04 -0.03 -0.00 + 21 1 -0.24 0.06 -0.00 -0.02 -0.09 0.00 -0.09 -0.22 0.01 + 22 6 -0.22 0.06 0.02 0.00 -0.01 -0.00 -0.03 -0.03 0.00 + 23 1 -0.24 0.06 -0.00 -0.02 -0.09 0.00 -0.08 -0.22 0.01 + 24 6 -0.25 0.06 -0.00 0.02 0.07 -0.00 0.02 0.18 -0.00 + 25 1 -0.20 0.05 -0.00 0.00 0.01 -0.00 -0.03 -0.01 -0.00 + 26 1 -0.20 0.05 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 + 27 1 -0.25 0.06 -0.00 0.05 0.17 -0.00 0.08 0.42 -0.01 + 13 14 15 + A A A + Frequencies -- 291.3168 316.6612 394.2557 + Red. masses -- 9.7126 8.8927 5.3254 + Frc consts -- 0.4856 0.5254 0.4877 + IR Inten -- 18.1509 3.6803 9.7505 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.02 0.07 -0.07 -0.00 -0.01 0.03 0.00 + 2 6 0.00 0.00 0.04 0.10 -0.24 0.00 -0.01 0.00 0.00 + 3 6 0.00 0.00 -0.03 -0.04 -0.31 0.00 -0.02 -0.01 -0.00 + 4 6 -0.00 0.00 -0.05 -0.22 -0.20 0.00 -0.00 -0.01 0.00 + 5 6 -0.00 -0.00 -0.03 -0.19 -0.06 0.00 -0.02 0.03 0.00 + 6 6 0.00 0.00 -0.06 -0.11 0.01 0.00 -0.02 0.03 -0.00 + 7 1 0.00 0.00 0.05 0.20 0.02 -0.00 -0.00 0.04 0.00 + 8 1 0.00 0.00 0.11 0.21 -0.29 0.00 0.01 -0.00 0.00 + 9 1 0.00 0.00 -0.03 -0.03 -0.48 0.00 -0.02 -0.00 -0.00 + 10 1 0.00 0.00 -0.09 -0.13 0.13 -0.00 -0.02 0.03 -0.00 + 11 53 0.00 -0.01 -0.05 0.05 0.07 -0.00 -0.00 0.01 -0.00 + 12 6 -0.00 0.00 0.03 -0.10 -0.05 0.00 0.03 -0.03 0.00 + 13 8 -0.00 0.00 0.18 0.16 -0.20 0.00 0.02 -0.02 0.00 + 14 8 -0.00 0.00 -0.02 -0.15 0.36 -0.00 0.03 -0.04 0.00 + 15 6 0.01 0.03 0.77 0.02 0.03 0.00 -0.07 -0.31 0.00 + 16 6 0.00 0.01 0.07 0.01 0.02 0.00 0.08 0.34 -0.00 + 17 6 -0.00 -0.00 -0.18 -0.00 0.00 -0.00 0.05 0.19 -0.00 + 18 6 0.08 -0.03 -0.14 -0.02 -0.01 -0.00 -0.03 -0.14 0.00 + 19 6 -0.08 0.01 -0.14 -0.02 -0.01 0.00 -0.03 -0.14 0.00 + 20 6 0.09 -0.02 0.00 -0.02 0.00 -0.00 -0.03 -0.11 0.00 + 21 1 0.16 -0.06 -0.19 -0.02 -0.01 -0.00 -0.07 -0.31 0.00 + 22 6 -0.09 0.02 0.00 -0.02 0.00 0.00 -0.03 -0.12 -0.00 + 23 1 -0.17 0.04 -0.19 -0.02 -0.01 -0.00 -0.07 -0.30 0.00 + 24 6 0.00 0.01 0.06 -0.02 0.02 -0.00 0.06 0.22 -0.00 + 25 1 0.18 -0.04 0.05 -0.01 -0.00 -0.00 -0.06 -0.25 0.00 + 26 1 -0.18 0.04 0.05 -0.01 -0.00 0.00 -0.06 -0.25 0.00 + 27 1 0.00 0.02 0.14 -0.01 0.03 0.00 0.14 0.51 -0.01 + 16 17 18 + A A A + Frequencies -- 412.4270 431.3909 435.5619 + Red. masses -- 2.8549 9.3953 3.2320 + Frc consts -- 0.2861 1.0302 0.3613 + IR Inten -- 0.0024 8.5929 2.5250 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.00 0.12 -0.35 -0.00 -0.00 0.00 -0.14 + 2 6 0.00 -0.00 0.00 0.10 -0.15 -0.00 -0.00 0.00 -0.07 + 3 6 0.00 -0.00 -0.00 0.19 -0.03 0.01 -0.00 0.00 0.23 + 4 6 0.00 0.00 -0.00 0.07 0.06 -0.00 -0.00 -0.00 -0.21 + 5 6 0.00 -0.00 0.00 0.11 -0.20 -0.00 -0.00 0.00 -0.14 + 6 6 0.00 -0.00 -0.00 0.09 -0.31 0.01 -0.00 0.00 0.23 + 7 1 0.00 -0.00 -0.00 0.08 -0.38 -0.00 -0.00 0.00 -0.24 + 8 1 -0.00 -0.00 0.01 -0.08 -0.08 -0.00 0.00 0.00 -0.07 + 9 1 0.00 -0.00 -0.00 0.19 -0.09 0.01 -0.00 0.00 0.61 + 10 1 0.00 -0.00 -0.01 0.10 -0.30 0.02 -0.00 0.00 0.61 + 11 53 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 + 12 6 -0.00 0.00 -0.00 -0.12 0.22 -0.00 0.00 -0.00 -0.09 + 13 8 -0.00 0.00 -0.00 -0.29 0.32 0.00 0.00 -0.00 0.04 + 14 8 -0.00 0.00 0.00 -0.12 0.16 0.00 0.00 -0.00 0.03 + 15 6 0.00 0.00 -0.00 -0.04 -0.08 0.00 0.00 0.00 0.01 + 16 6 -0.00 -0.00 0.00 -0.01 0.04 -0.00 0.00 -0.00 0.01 + 17 6 -0.00 -0.00 0.00 0.00 0.04 -0.00 0.00 -0.00 -0.00 + 18 6 -0.05 -0.20 0.00 0.01 -0.02 0.01 0.00 -0.00 -0.00 + 19 6 0.05 0.20 -0.00 0.01 -0.02 -0.01 -0.00 0.00 -0.00 + 20 6 0.05 0.20 -0.00 0.01 -0.02 0.01 0.00 0.00 -0.00 + 21 1 -0.12 -0.45 0.01 0.01 -0.05 0.00 0.00 -0.00 -0.00 + 22 6 -0.05 -0.20 0.00 0.01 -0.02 -0.01 -0.00 -0.00 0.00 + 23 1 0.12 0.45 -0.01 0.01 -0.05 0.00 -0.00 0.00 -0.00 + 24 6 -0.00 -0.00 -0.00 0.03 0.03 -0.00 -0.00 0.00 0.00 + 25 1 0.11 0.43 -0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 + 26 1 -0.11 -0.43 0.01 -0.01 -0.05 -0.00 -0.00 -0.00 0.00 + 27 1 -0.00 -0.00 -0.00 0.04 0.07 -0.00 -0.00 -0.00 0.00 + 19 20 21 + A A A + Frequencies -- 478.8253 546.1658 546.8432 + Red. masses -- 4.6802 8.1307 7.9947 + Frc consts -- 0.6322 1.4290 1.4086 + IR Inten -- 7.1774 1.7867 0.0194 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.21 0.02 0.03 0.00 -0.00 -0.00 -0.01 + 2 6 0.00 -0.00 0.25 0.03 -0.18 0.00 -0.00 0.01 0.01 + 3 6 0.00 -0.00 -0.10 -0.10 -0.24 0.00 0.00 0.01 -0.01 + 4 6 -0.00 -0.00 -0.24 -0.16 -0.09 0.00 0.01 0.00 -0.00 + 5 6 0.00 0.00 0.37 -0.24 -0.01 0.00 0.01 0.00 0.02 + 6 6 -0.00 -0.00 0.01 -0.18 0.09 -0.00 0.01 -0.00 0.00 + 7 1 -0.00 -0.00 -0.56 0.19 0.15 -0.00 -0.01 -0.01 -0.02 + 8 1 0.00 0.00 0.55 0.17 -0.24 0.00 -0.01 0.01 0.01 + 9 1 0.00 -0.00 -0.20 -0.08 -0.38 -0.00 0.00 0.02 -0.02 + 10 1 -0.00 -0.00 -0.11 -0.20 0.23 -0.00 0.01 -0.01 -0.01 + 11 53 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 + 12 6 -0.00 0.00 -0.13 0.21 0.17 -0.00 -0.01 -0.01 -0.01 + 13 8 -0.00 0.00 0.03 -0.03 0.36 -0.00 0.00 -0.02 -0.01 + 14 8 0.00 0.00 0.06 0.28 -0.18 0.00 -0.01 0.01 0.00 + 15 6 0.00 0.00 -0.02 0.01 0.04 -0.01 -0.00 -0.00 -0.22 + 16 6 -0.00 -0.00 -0.02 0.01 0.06 0.03 0.00 0.00 0.65 + 17 6 -0.00 -0.00 0.01 -0.02 -0.07 -0.01 0.00 0.01 -0.18 + 18 6 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.23 + 19 6 0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.23 + 20 6 -0.00 -0.00 -0.00 0.01 0.03 0.00 0.03 -0.01 0.05 + 21 1 -0.00 0.01 0.01 0.03 0.07 -0.02 0.13 -0.04 -0.32 + 22 6 0.00 0.00 -0.00 0.01 0.03 0.00 -0.03 0.01 0.05 + 23 1 0.00 -0.01 0.01 0.02 0.07 -0.02 -0.14 0.02 -0.32 + 24 6 -0.00 -0.00 -0.00 -0.01 -0.04 0.01 0.00 0.01 0.10 + 25 1 -0.01 -0.00 -0.00 0.04 0.12 0.00 0.18 -0.06 0.14 + 26 1 0.01 0.00 -0.00 0.02 0.13 0.00 -0.19 0.04 0.14 + 27 1 -0.00 -0.00 -0.00 -0.01 -0.05 0.01 0.00 0.01 0.11 + 22 23 24 + A A A + Frequencies -- 563.7701 579.7501 638.9994 + Red. masses -- 4.0101 8.5265 6.6254 + Frc consts -- 0.7509 1.6885 1.5939 + IR Inten -- 37.9535 28.7745 0.0863 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 + 2 6 -0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 + 3 6 0.01 0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 + 4 6 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 5 6 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 6 6 0.02 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 + 7 1 -0.02 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 + 8 1 -0.02 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 + 9 1 0.01 0.04 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 + 10 1 0.02 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 11 53 0.00 0.00 0.00 -0.04 0.01 -0.00 0.00 -0.00 -0.00 + 12 6 -0.02 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 + 13 8 0.00 -0.04 0.00 -0.03 0.02 -0.00 -0.00 0.00 0.00 + 14 8 -0.03 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 + 15 6 -0.04 -0.12 -0.00 0.35 -0.11 0.00 0.00 0.00 0.04 + 16 6 0.06 0.32 0.00 0.38 -0.06 0.00 -0.00 -0.00 -0.18 + 17 6 -0.09 -0.27 0.00 0.30 -0.10 0.00 -0.00 -0.00 -0.12 + 18 6 -0.01 -0.06 0.01 -0.02 -0.00 -0.19 -0.24 0.06 -0.17 + 19 6 -0.01 -0.06 -0.01 -0.02 -0.00 0.19 0.24 -0.06 -0.17 + 20 6 0.04 0.12 0.01 -0.07 0.03 -0.18 -0.26 0.07 0.24 + 21 1 0.08 0.27 -0.00 -0.25 0.09 -0.04 -0.12 0.03 -0.24 + 22 6 0.03 0.12 -0.01 -0.07 0.03 0.18 0.26 -0.07 0.24 + 23 1 0.08 0.27 -0.01 -0.25 0.09 0.04 0.12 -0.03 -0.24 + 24 6 -0.03 -0.17 0.00 -0.35 0.08 -0.00 0.00 0.00 0.13 + 25 1 0.13 0.50 -0.00 0.16 0.01 -0.05 -0.15 0.04 0.31 + 26 1 0.12 0.50 -0.01 0.16 0.01 0.05 0.15 -0.04 0.31 + 27 1 -0.02 -0.16 0.00 -0.35 0.08 -0.00 -0.00 -0.00 -0.31 + 25 26 27 + A A A + Frequencies -- 660.2823 682.5965 706.6647 + Red. masses -- 6.8389 4.3816 8.0595 + Frc consts -- 1.7567 1.2029 2.3713 + IR Inten -- 13.9125 11.9764 42.9503 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.06 0.13 -0.00 -0.00 0.00 0.22 0.22 -0.25 0.00 + 2 6 -0.01 0.23 0.00 -0.00 -0.00 -0.21 0.16 0.28 -0.00 + 3 6 -0.38 -0.07 -0.00 -0.00 -0.00 0.21 0.01 0.18 0.00 + 4 6 -0.09 -0.17 0.00 0.00 -0.00 -0.18 -0.23 0.19 -0.00 + 5 6 0.01 -0.31 0.00 0.00 0.00 0.24 -0.25 -0.20 0.00 + 6 6 0.39 -0.04 0.00 0.00 -0.00 -0.19 -0.11 -0.14 -0.00 + 7 1 -0.23 -0.09 -0.00 -0.00 0.00 0.32 0.10 -0.34 0.00 + 8 1 0.28 0.11 0.00 0.00 -0.00 -0.49 -0.10 0.39 -0.00 + 9 1 -0.37 -0.19 -0.00 -0.00 0.00 0.33 0.05 -0.16 0.00 + 10 1 0.38 0.03 0.00 0.00 -0.00 -0.49 -0.16 0.25 -0.00 + 11 53 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 + 12 6 0.02 0.00 0.00 -0.00 -0.00 -0.20 -0.07 0.11 -0.00 + 13 8 -0.08 0.05 -0.00 -0.00 0.00 0.05 0.26 -0.06 0.00 + 14 8 0.02 0.03 -0.00 0.00 0.00 0.06 -0.04 -0.20 0.00 + 15 6 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 17 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 19 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 + 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 23 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 + 24 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 25 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 + 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 + 27 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 + 28 29 30 + A A A + Frequencies -- 707.8738 765.3754 784.9118 + Red. masses -- 1.8492 1.5633 1.8045 + Frc consts -- 0.5459 0.5396 0.6550 + IR Inten -- 76.8355 153.2651 83.5149 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 0.00 0.00 + 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.00 -0.00 0.00 + 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.00 -0.00 0.00 + 4 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.00 -0.00 0.00 + 5 6 0.00 0.00 -0.00 0.00 0.00 0.08 0.00 0.00 -0.00 + 6 6 0.00 0.00 0.00 0.00 -0.00 -0.07 -0.00 0.00 -0.00 + 7 1 -0.00 0.00 -0.00 0.00 0.00 0.55 0.00 0.00 -0.00 + 8 1 0.00 -0.00 -0.00 0.00 0.00 0.54 0.00 -0.00 -0.00 + 9 1 -0.00 0.00 -0.00 0.00 0.00 0.47 0.00 0.00 -0.00 + 10 1 0.00 -0.00 -0.00 0.00 0.00 0.35 0.00 -0.00 0.00 + 11 53 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 12 6 0.00 -0.00 -0.00 0.00 0.00 0.15 -0.00 -0.00 -0.00 + 13 8 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 0.00 0.00 + 14 8 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.00 0.00 0.00 + 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 + 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.00 + 17 6 -0.03 -0.11 0.00 0.00 0.00 -0.00 0.05 0.19 -0.00 + 18 6 0.02 0.08 -0.00 0.00 0.00 -0.00 -0.02 -0.09 0.00 + 19 6 0.02 0.08 -0.00 -0.00 -0.00 -0.00 -0.02 -0.09 0.00 + 20 6 -0.04 -0.14 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 21 1 0.13 0.50 -0.01 -0.00 0.00 -0.00 0.03 0.10 -0.00 + 22 6 -0.04 -0.14 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 23 1 0.13 0.50 -0.01 0.00 0.00 -0.00 0.02 0.10 -0.00 + 24 6 0.02 0.08 -0.00 -0.00 -0.00 0.00 -0.03 -0.12 0.00 + 25 1 0.03 0.12 -0.00 -0.00 -0.00 0.00 0.14 0.55 -0.01 + 26 1 0.03 0.12 -0.00 0.00 0.00 -0.00 0.14 0.55 -0.01 + 27 1 0.15 0.57 -0.01 0.00 0.00 0.00 0.13 0.49 -0.01 + 31 32 33 + A A A + Frequencies -- 819.2716 822.9186 850.6601 + Red. masses -- 2.9483 6.3181 9.8104 + Frc consts -- 1.1659 2.5209 4.1826 + IR Inten -- 4.3384 77.0065 91.0295 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.09 -0.00 0.00 0.00 -0.11 0.14 -0.00 + 2 6 0.00 -0.00 0.02 -0.00 -0.01 0.00 -0.10 -0.25 0.00 + 3 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.12 0.00 + 4 6 -0.00 -0.00 -0.21 -0.00 0.00 -0.00 0.01 0.03 0.00 + 5 6 -0.00 0.00 0.01 0.00 0.00 0.00 0.14 0.03 -0.00 + 6 6 0.00 0.00 0.06 0.00 -0.00 0.00 0.24 0.03 -0.00 + 7 1 -0.00 -0.00 -0.59 -0.00 0.00 -0.00 -0.08 0.16 0.00 + 8 1 -0.00 -0.00 -0.40 0.00 -0.01 -0.00 0.12 -0.35 0.00 + 9 1 0.00 0.00 0.07 -0.00 -0.01 0.00 -0.03 -0.03 0.00 + 10 1 -0.00 -0.00 -0.56 0.00 0.00 -0.00 0.28 -0.25 0.00 + 11 53 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 + 12 6 0.00 0.00 0.32 -0.01 -0.00 0.00 -0.25 0.33 -0.00 + 13 8 -0.00 -0.00 -0.07 0.01 0.01 -0.00 0.39 0.14 -0.00 + 14 8 -0.00 -0.00 -0.08 -0.01 -0.01 -0.00 -0.28 -0.24 0.00 + 15 6 -0.00 0.00 -0.00 0.30 -0.07 0.00 -0.02 -0.01 -0.00 + 16 6 -0.00 0.00 -0.00 0.27 -0.07 0.00 -0.01 0.00 -0.00 + 17 6 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 + 18 6 -0.00 -0.00 -0.00 -0.09 0.03 0.19 0.00 -0.00 -0.01 + 19 6 0.00 0.00 0.00 -0.09 0.02 -0.19 0.00 -0.00 0.01 + 20 6 0.00 -0.00 -0.00 -0.15 0.04 0.25 0.01 -0.00 -0.01 + 21 1 0.00 0.00 -0.00 -0.02 0.01 0.16 0.00 -0.00 -0.01 + 22 6 0.00 0.00 0.00 -0.15 0.04 -0.25 0.01 -0.00 0.01 + 23 1 -0.00 -0.00 0.00 -0.02 -0.00 -0.16 0.00 0.00 0.01 + 24 6 -0.00 0.00 0.00 0.18 -0.04 0.00 -0.01 0.00 -0.00 + 25 1 0.00 0.00 0.00 -0.44 0.11 0.09 0.02 -0.01 -0.00 + 26 1 0.00 -0.00 0.00 -0.44 0.11 -0.09 0.02 -0.01 0.00 + 27 1 -0.00 0.00 -0.00 0.17 -0.05 0.00 -0.01 0.00 0.00 + 34 35 36 + A A A + Frequencies -- 873.5086 905.6779 961.6999 + Red. masses -- 1.2474 1.3561 1.3964 + Frc consts -- 0.5608 0.6554 0.7609 + IR Inten -- 0.0008 0.0030 6.4738 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.00 + 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.07 -0.00 -0.00 -0.00 + 3 6 0.00 0.00 -0.00 0.00 0.00 0.09 0.00 0.00 -0.00 + 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.00 0.00 0.00 + 5 6 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 + 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.11 0.00 0.00 -0.00 + 7 1 -0.00 0.00 0.00 0.00 0.00 0.16 -0.00 0.00 -0.00 + 8 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.43 -0.00 -0.00 0.00 + 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.57 0.00 0.00 0.00 + 10 1 0.00 -0.00 -0.00 0.00 0.00 0.66 0.00 -0.00 -0.00 + 11 53 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 12 6 0.00 0.00 -0.00 0.00 0.00 0.06 -0.00 -0.00 -0.00 + 13 8 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 + 14 8 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 + 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 16 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 0.00 + 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.06 -0.00 + 18 6 -0.02 -0.08 0.00 -0.00 -0.00 -0.00 -0.03 -0.10 0.00 + 19 6 0.02 0.08 -0.00 0.00 0.00 -0.00 -0.03 -0.10 0.00 + 20 6 -0.02 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 + 21 1 0.13 0.50 -0.01 0.00 0.00 0.00 0.14 0.56 -0.01 + 22 6 0.02 0.07 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 + 23 1 -0.13 -0.49 0.01 -0.00 -0.00 0.00 0.14 0.56 -0.01 + 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.09 -0.00 + 25 1 0.12 0.46 -0.01 0.00 0.00 -0.00 -0.02 -0.09 0.00 + 26 1 -0.12 -0.46 0.01 -0.00 -0.00 0.00 -0.02 -0.08 0.00 + 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.14 -0.52 0.01 + 37 38 39 + A A A + Frequencies -- 1002.0448 1016.3210 1021.3338 + Red. masses -- 1.3740 1.3775 6.5031 + Frc consts -- 0.8129 0.8383 3.9967 + IR Inten -- 1.8716 0.0041 15.0442 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.09 0.00 -0.00 0.00 0.10 -0.13 0.00 + 2 6 0.00 0.00 0.05 0.00 0.00 0.00 0.03 0.05 -0.00 + 3 6 -0.00 -0.00 -0.11 -0.00 -0.00 -0.00 -0.19 -0.04 0.00 + 4 6 0.00 0.00 0.04 0.00 -0.00 0.00 0.03 -0.03 0.00 + 5 6 0.00 0.00 0.01 0.00 0.00 -0.00 0.11 0.21 -0.00 + 6 6 -0.00 -0.00 -0.09 -0.00 -0.00 -0.00 -0.05 -0.02 0.00 + 7 1 -0.00 -0.00 -0.52 0.00 -0.00 -0.00 0.09 -0.14 0.00 + 8 1 -0.00 -0.00 -0.27 0.00 0.00 -0.00 0.07 0.02 -0.00 + 9 1 0.00 0.00 0.60 -0.00 -0.00 0.00 -0.19 -0.09 0.00 + 10 1 0.00 0.00 0.51 -0.00 -0.00 0.00 -0.03 -0.09 0.00 + 11 53 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 12 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 + 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.00 + 14 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.00 + 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 16 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 + 18 6 0.00 0.00 0.00 -0.02 -0.08 0.00 -0.16 0.04 -0.31 + 19 6 -0.00 -0.00 0.00 0.02 0.09 -0.00 -0.16 0.05 0.31 + 20 6 -0.00 -0.00 -0.00 0.02 0.09 -0.00 -0.02 0.01 0.04 + 21 1 -0.00 -0.00 0.00 0.12 0.45 -0.01 -0.14 0.03 -0.35 + 22 6 0.00 0.00 0.00 -0.02 -0.09 -0.00 -0.02 0.01 -0.04 + 23 1 0.00 0.00 0.00 -0.11 -0.46 0.01 -0.14 0.04 0.35 + 24 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.33 -0.09 0.00 + 25 1 0.00 0.00 -0.00 -0.13 -0.50 0.01 0.00 -0.01 0.04 + 26 1 -0.00 -0.00 0.00 0.13 0.50 -0.01 0.00 -0.01 -0.04 + 27 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.35 -0.08 -0.00 + 40 41 42 + A A A + Frequencies -- 1021.7088 1033.2612 1034.5023 + Red. masses -- 7.1245 1.3159 1.3245 + Frc consts -- 4.3818 0.8278 0.8351 + IR Inten -- 29.6162 0.0238 0.0340 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.18 -0.23 0.00 0.00 -0.00 0.00 -0.00 0.00 0.10 + 2 6 0.05 0.09 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.12 + 3 6 -0.33 -0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 0.07 + 4 6 0.05 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 5 6 0.20 0.38 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 + 6 6 -0.09 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 + 7 1 0.17 -0.25 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.57 + 8 1 0.14 0.04 -0.00 0.00 0.00 0.00 0.00 0.00 0.66 + 9 1 -0.34 -0.17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.40 + 10 1 -0.06 -0.18 0.00 -0.00 -0.00 0.00 0.00 0.00 0.24 + 11 53 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 12 6 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 13 8 0.03 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 14 8 -0.05 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 15 6 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 16 6 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 17 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 18 6 0.10 -0.02 0.19 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 + 19 6 0.10 -0.03 -0.19 -0.01 -0.03 -0.00 0.00 0.00 -0.00 + 20 6 0.01 -0.00 -0.03 0.02 0.08 -0.00 0.00 0.00 0.00 + 21 1 0.09 -0.02 0.21 0.06 0.21 -0.00 0.00 0.00 0.00 + 22 6 0.01 -0.00 0.03 0.02 0.08 -0.00 -0.00 -0.00 0.00 + 23 1 0.09 -0.02 -0.21 0.06 0.21 -0.01 -0.00 -0.00 0.00 + 24 6 -0.20 0.06 -0.00 -0.03 -0.10 0.00 0.00 0.00 0.00 + 25 1 0.00 0.01 -0.03 -0.13 -0.49 0.01 -0.00 -0.00 0.00 + 26 1 0.00 0.01 0.03 -0.13 -0.48 0.01 0.00 0.00 0.00 + 27 1 -0.21 0.05 0.00 0.15 0.59 -0.01 -0.00 -0.00 -0.00 + 43 44 45 + A A A + Frequencies -- 1057.2096 1066.5809 1109.4512 + Red. masses -- 2.1303 2.1406 1.5225 + Frc consts -- 1.4029 1.4347 1.1041 + IR Inten -- 24.2211 8.8680 16.3625 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 0.13 -0.10 0.00 0.00 -0.00 -0.00 + 2 6 0.00 0.00 0.00 -0.12 -0.16 0.00 -0.00 -0.00 -0.00 + 3 6 0.00 -0.00 0.00 -0.08 0.08 0.00 -0.00 0.00 0.00 + 4 6 -0.00 -0.00 0.00 -0.01 0.04 -0.00 0.00 -0.00 -0.00 + 5 6 0.00 -0.00 0.00 -0.04 -0.01 0.00 -0.00 -0.00 0.00 + 6 6 -0.00 -0.00 0.00 0.10 0.10 -0.00 -0.00 0.00 0.00 + 7 1 -0.00 0.00 0.00 0.32 0.03 -0.00 0.00 0.00 0.00 + 8 1 0.00 0.00 -0.00 -0.32 -0.09 0.00 -0.00 -0.00 0.00 + 9 1 0.00 -0.01 0.00 -0.14 0.60 -0.00 -0.00 0.00 -0.00 + 10 1 -0.00 -0.00 -0.00 0.06 0.55 -0.00 0.00 -0.00 -0.00 + 11 53 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 12 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 + 13 8 -0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.00 0.00 -0.00 + 14 8 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 + 15 6 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 16 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 + 17 6 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.05 + 18 6 -0.05 0.01 0.07 0.00 -0.00 0.00 -0.10 0.03 -0.05 + 19 6 -0.05 0.01 -0.07 0.00 -0.00 -0.00 0.10 -0.03 -0.05 + 20 6 0.02 -0.01 -0.18 0.00 -0.00 -0.00 0.05 -0.02 -0.06 + 21 1 -0.34 0.09 0.24 -0.00 0.00 0.00 -0.45 0.12 0.16 + 22 6 0.02 -0.01 0.18 0.00 -0.00 0.00 -0.06 0.01 -0.06 + 23 1 -0.34 0.08 -0.24 -0.00 0.00 -0.00 0.45 -0.11 0.16 + 24 6 0.13 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 0.08 + 25 1 -0.31 0.07 -0.39 -0.00 0.00 -0.00 0.27 -0.07 0.07 + 26 1 -0.30 0.09 0.39 -0.00 0.00 0.00 -0.27 0.07 0.06 + 27 1 0.15 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.01 0.55 + 46 47 48 + A A A + Frequencies -- 1138.3704 1179.0733 1181.2096 + Red. masses -- 1.6825 1.1096 1.2532 + Frc consts -- 1.2846 0.9089 1.0302 + IR Inten -- 5.1906 0.9270 2.9885 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.05 -0.00 -0.00 -0.00 0.00 0.05 0.05 -0.00 + 2 6 0.06 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 + 3 6 -0.06 0.05 -0.00 0.00 -0.00 -0.00 -0.03 0.00 0.00 + 4 6 0.10 -0.05 0.00 0.00 -0.00 -0.00 -0.03 0.08 -0.00 + 5 6 0.01 -0.11 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 6 6 -0.14 -0.05 0.00 -0.00 0.00 -0.00 0.01 -0.06 0.00 + 7 1 0.29 0.27 -0.00 -0.00 -0.00 -0.00 0.59 0.46 -0.00 + 8 1 0.53 -0.20 -0.00 0.00 0.00 -0.00 -0.26 0.07 0.00 + 9 1 -0.13 0.64 -0.00 0.00 0.00 0.00 -0.01 -0.23 0.00 + 10 1 -0.15 -0.10 0.00 -0.00 0.00 0.00 0.06 -0.54 0.00 + 11 53 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 12 6 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 + 13 8 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.04 0.00 + 14 8 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.00 + 15 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 17 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 18 6 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 + 19 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 + 20 6 -0.00 0.00 0.00 -0.04 0.01 -0.02 -0.00 0.00 0.00 + 21 1 -0.00 0.00 0.00 0.13 -0.04 -0.09 -0.01 0.00 0.00 + 22 6 -0.00 0.00 -0.00 0.04 -0.01 -0.02 -0.00 0.00 -0.00 + 23 1 -0.00 0.00 -0.00 -0.13 0.03 -0.09 -0.01 0.00 -0.00 + 24 6 0.00 -0.00 0.00 0.00 0.00 0.07 0.00 -0.00 0.00 + 25 1 0.00 -0.00 0.00 -0.40 0.10 -0.24 0.00 -0.00 0.00 + 26 1 0.00 -0.00 -0.00 0.40 -0.11 -0.24 0.00 -0.00 -0.00 + 27 1 0.00 -0.00 -0.00 0.00 0.01 0.69 0.00 -0.00 0.00 + 49 50 51 + A A A + Frequencies -- 1187.3503 1199.8681 1252.0408 + Red. masses -- 2.0607 1.1147 3.8946 + Frc consts -- 1.7117 0.9455 3.5971 + IR Inten -- 21.3677 1.8719 15.7251 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 2 6 0.05 -0.10 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 + 3 6 -0.04 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 + 4 6 -0.13 0.18 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 + 5 6 -0.01 0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 6 6 0.07 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 7 1 -0.27 -0.20 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 + 8 1 0.73 -0.39 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 + 9 1 -0.06 0.11 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 10 1 0.10 -0.29 0.00 0.00 -0.01 0.00 -0.00 0.02 0.00 + 11 53 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 12 6 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 + 13 8 -0.04 -0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 + 14 8 0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 15 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.19 0.04 -0.00 + 16 6 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.10 0.03 -0.00 + 17 6 0.01 -0.00 -0.00 -0.02 0.01 -0.00 0.40 -0.10 0.00 + 18 6 0.00 -0.00 0.00 0.04 -0.01 -0.03 0.07 -0.02 -0.02 + 19 6 0.00 -0.00 -0.00 0.04 -0.01 0.03 0.07 -0.02 0.02 + 20 6 -0.00 0.00 0.00 -0.03 0.01 -0.03 -0.09 0.03 0.09 + 21 1 -0.01 0.00 0.01 0.44 -0.12 -0.27 -0.29 0.08 0.22 + 22 6 -0.00 0.00 -0.00 -0.03 0.01 0.03 -0.09 0.02 -0.09 + 23 1 -0.01 0.00 -0.01 0.44 -0.11 0.27 -0.29 0.07 -0.22 + 24 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 + 25 1 -0.00 0.00 0.00 -0.39 0.10 -0.24 -0.45 0.12 -0.11 + 26 1 -0.00 0.00 -0.00 -0.39 0.10 0.24 -0.45 0.12 0.11 + 27 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 + 52 53 54 + A A A + Frequencies -- 1284.5539 1319.2082 1333.9253 + Red. masses -- 1.5085 3.9695 7.5035 + Frc consts -- 1.4666 4.0702 7.8664 + IR Inten -- 7.1866 5.5249 127.0606 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.23 -0.17 0.00 + 2 6 0.03 0.02 -0.00 -0.00 -0.00 0.00 0.24 -0.12 0.00 + 3 6 0.06 -0.02 0.00 -0.00 0.00 -0.00 -0.04 0.31 -0.00 + 4 6 -0.08 -0.11 0.00 0.00 0.00 -0.00 -0.30 -0.13 0.00 + 5 6 -0.10 0.08 -0.00 0.00 -0.00 0.00 0.28 -0.13 0.00 + 6 6 0.05 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.26 -0.00 + 7 1 -0.14 -0.13 0.00 -0.00 -0.00 0.00 0.40 0.32 -0.00 + 8 1 -0.20 0.13 -0.00 0.00 -0.00 -0.00 -0.13 0.04 0.00 + 9 1 -0.01 0.66 -0.00 -0.00 -0.00 0.00 0.02 -0.26 0.00 + 10 1 0.13 -0.63 0.00 -0.00 0.00 0.00 0.05 -0.25 0.00 + 11 53 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 12 6 0.00 -0.03 0.00 0.00 0.00 -0.00 0.02 -0.20 0.00 + 13 8 0.01 0.04 -0.00 -0.00 -0.00 -0.00 0.05 0.14 -0.00 + 14 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.00 0.00 + 15 6 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 + 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 0.00 -0.00 + 17 6 0.00 -0.00 0.00 0.00 0.00 0.34 0.01 -0.00 0.00 + 18 6 0.00 -0.00 -0.00 0.11 -0.03 -0.11 0.00 -0.00 -0.00 + 19 6 0.00 -0.00 0.00 -0.11 0.03 -0.11 0.00 -0.00 0.00 + 20 6 -0.00 0.00 0.00 -0.15 0.04 -0.12 -0.00 0.00 0.00 + 21 1 -0.00 -0.00 0.00 0.29 -0.08 -0.23 -0.01 0.00 0.01 + 22 6 -0.00 0.00 -0.00 0.15 -0.04 -0.12 -0.00 0.00 -0.00 + 23 1 -0.00 -0.00 -0.00 -0.29 0.08 -0.23 -0.01 0.00 -0.01 + 24 6 -0.00 -0.00 0.00 0.00 0.00 0.15 -0.00 0.00 0.00 + 25 1 -0.00 0.00 -0.00 0.40 -0.10 0.21 -0.02 0.00 -0.00 + 26 1 -0.00 0.00 0.00 -0.40 0.11 0.21 -0.02 0.00 0.00 + 27 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.12 -0.00 0.00 -0.00 + 55 56 57 + A A A + Frequencies -- 1353.8577 1368.5255 1479.9434 + Red. masses -- 1.5513 8.3613 2.2828 + Frc consts -- 1.6753 9.2263 2.9458 + IR Inten -- 1.5010 417.7354 77.9893 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.00 -0.08 -0.07 0.00 -0.11 -0.09 0.00 + 2 6 -0.00 0.00 -0.00 0.16 -0.00 -0.00 -0.09 0.12 -0.00 + 3 6 0.00 -0.00 -0.00 -0.03 0.02 -0.00 0.10 -0.01 -0.00 + 4 6 0.00 0.00 0.00 0.01 -0.22 0.00 -0.10 -0.12 0.00 + 5 6 -0.00 0.00 -0.00 0.13 -0.04 0.00 -0.01 0.11 -0.00 + 6 6 0.00 -0.00 0.00 -0.07 0.18 -0.00 0.10 -0.10 0.00 + 7 1 -0.00 -0.00 0.00 -0.09 -0.07 0.00 0.54 0.40 -0.00 + 8 1 0.00 -0.00 -0.00 -0.48 0.27 -0.00 0.46 -0.10 -0.00 + 9 1 0.00 0.00 -0.00 -0.05 0.13 -0.00 0.11 0.10 -0.00 + 10 1 -0.00 0.00 -0.00 -0.03 -0.21 0.00 0.05 0.43 -0.00 + 11 53 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 12 6 0.00 -0.00 -0.00 -0.07 0.57 -0.00 -0.02 0.05 -0.00 + 13 8 0.00 0.00 0.00 -0.13 -0.31 0.00 -0.01 -0.01 0.00 + 14 8 -0.00 0.00 -0.00 0.17 -0.03 -0.00 0.03 -0.00 -0.00 + 15 6 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.00 0.00 0.00 + 16 6 0.00 0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 + 17 6 -0.00 -0.00 -0.03 -0.02 0.01 -0.00 -0.00 0.00 -0.00 + 18 6 0.11 -0.03 -0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 + 19 6 -0.11 0.03 -0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.00 + 20 6 -0.04 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 + 21 1 -0.47 0.13 0.31 0.02 -0.01 -0.01 0.00 -0.00 0.00 + 22 6 0.04 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 + 23 1 0.47 -0.12 0.31 0.02 -0.01 0.01 0.00 -0.00 0.00 + 24 6 0.00 0.00 0.12 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 25 1 -0.25 0.06 -0.13 0.03 -0.01 0.01 0.00 -0.00 0.00 + 26 1 0.25 -0.07 -0.13 0.03 -0.01 -0.01 0.00 -0.00 -0.00 + 27 1 -0.00 -0.00 -0.35 0.00 -0.00 -0.00 0.00 0.00 0.00 + 58 59 60 + A A A + Frequencies -- 1481.5754 1499.0833 1532.8547 + Red. masses -- 2.2526 2.5240 2.3386 + Frc consts -- 2.9133 3.3419 3.2375 + IR Inten -- 12.8389 15.4529 31.3677 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.05 -0.11 0.00 -0.00 0.00 -0.00 + 2 6 0.00 -0.00 -0.00 -0.14 0.01 0.00 0.00 -0.00 -0.00 + 3 6 -0.00 -0.00 0.00 0.02 0.14 -0.00 -0.00 -0.00 0.00 + 4 6 0.00 0.00 0.00 0.15 -0.10 0.00 -0.00 0.00 -0.00 + 5 6 0.00 -0.00 -0.00 -0.15 -0.02 0.00 0.00 0.00 -0.00 + 6 6 -0.00 0.00 0.00 0.02 0.16 -0.00 0.00 -0.00 0.00 + 7 1 -0.00 -0.00 0.00 0.08 -0.11 0.00 -0.00 0.00 -0.00 + 8 1 -0.00 0.00 0.00 0.46 -0.25 0.00 -0.00 0.00 -0.00 + 9 1 -0.00 0.00 -0.00 0.11 -0.52 0.00 -0.00 0.00 -0.00 + 10 1 -0.00 -0.00 -0.00 0.11 -0.52 0.00 -0.00 0.01 0.00 + 11 53 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 12 6 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 + 13 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 14 8 -0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 + 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.01 -0.00 + 16 6 0.00 0.00 0.02 0.00 -0.00 0.00 -0.01 0.00 0.00 + 17 6 -0.00 -0.00 -0.16 0.00 -0.00 -0.00 0.15 -0.04 0.00 + 18 6 0.09 -0.02 0.06 -0.00 0.00 0.00 -0.07 0.02 0.10 + 19 6 -0.09 0.02 0.06 -0.00 0.00 -0.00 -0.07 0.02 -0.10 + 20 6 -0.15 0.04 -0.00 -0.00 0.00 -0.00 -0.11 0.03 -0.11 + 21 1 -0.09 0.03 0.20 0.00 -0.00 -0.00 0.40 -0.11 -0.17 + 22 6 0.15 -0.04 -0.00 -0.00 0.00 0.00 -0.11 0.03 0.11 + 23 1 0.10 -0.02 0.20 0.00 -0.00 0.00 0.41 -0.10 0.17 + 24 6 -0.00 -0.00 -0.12 0.00 -0.00 -0.00 0.10 -0.03 0.00 + 25 1 0.32 -0.08 0.30 0.00 -0.00 0.00 0.42 -0.11 0.20 + 26 1 -0.31 0.09 0.30 0.00 -0.00 -0.00 0.42 -0.11 -0.20 + 27 1 0.00 0.01 0.63 0.00 -0.00 0.00 0.13 -0.03 0.00 + 61 62 63 + A A A + Frequencies -- 1638.1662 1642.7268 1662.5059 + Red. masses -- 6.4325 5.7996 7.0131 + Frc consts -- 10.1705 9.2210 11.4205 + IR Inten -- 42.0314 0.9734 29.3845 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.30 0.26 -0.00 -0.00 -0.00 -0.00 -0.17 0.07 -0.00 + 2 6 -0.17 -0.12 0.00 -0.00 0.00 -0.00 0.32 -0.19 0.00 + 3 6 0.07 0.30 -0.00 0.00 -0.00 -0.00 -0.14 0.28 -0.00 + 4 6 -0.20 -0.26 0.00 0.00 0.00 0.00 0.20 -0.12 0.00 + 5 6 0.14 0.05 -0.00 -0.00 -0.00 -0.00 -0.31 0.18 -0.00 + 6 6 -0.11 -0.21 0.00 0.00 0.00 -0.00 0.14 -0.26 0.00 + 7 1 -0.41 -0.28 0.00 0.00 0.00 -0.00 -0.04 0.20 -0.00 + 8 1 0.03 -0.24 0.00 0.00 0.00 -0.00 -0.39 0.10 0.00 + 9 1 0.15 -0.35 0.00 -0.00 0.00 -0.00 -0.10 -0.33 0.00 + 10 1 -0.17 0.15 -0.00 0.00 -0.00 0.00 0.09 0.34 -0.00 + 11 53 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 12 6 -0.10 0.02 0.00 0.00 -0.00 0.00 0.04 0.02 -0.00 + 13 8 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 14 8 0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.00 0.00 + 15 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 + 16 6 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.00 0.00 + 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.29 0.00 -0.00 -0.00 + 18 6 0.00 -0.00 0.00 -0.11 0.03 0.19 -0.00 0.00 0.00 + 19 6 0.00 -0.00 -0.00 0.11 -0.03 0.19 -0.00 0.00 -0.00 + 20 6 -0.00 0.00 -0.00 -0.06 0.01 -0.22 0.00 -0.00 0.00 + 21 1 0.00 0.00 0.00 0.29 -0.08 -0.03 0.00 -0.00 -0.00 + 22 6 -0.00 0.00 0.00 0.06 -0.02 -0.22 0.00 -0.00 -0.00 + 23 1 0.00 0.00 -0.00 -0.29 0.07 -0.03 0.00 -0.00 0.00 + 24 6 0.00 -0.00 0.00 0.00 0.00 0.39 -0.00 0.00 0.00 + 25 1 0.00 -0.00 0.00 0.23 -0.06 -0.07 -0.00 0.00 -0.00 + 26 1 0.00 -0.00 -0.00 -0.23 0.06 -0.07 -0.00 0.00 0.00 + 27 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.51 -0.00 0.00 -0.00 + 64 65 66 + A A A + Frequencies -- 1670.7568 1726.5090 2287.2213 + Red. masses -- 5.9449 12.6806 11.9988 + Frc consts -- 9.7774 22.2704 36.9833 + IR Inten -- 0.1384 1471.8572 336.7472 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 0.06 0.04 -0.00 0.00 0.00 -0.00 + 2 6 0.00 -0.00 0.00 -0.06 -0.00 0.00 -0.00 0.00 -0.00 + 3 6 -0.00 0.00 0.00 0.05 0.03 -0.00 0.00 -0.00 0.00 + 4 6 0.00 -0.00 0.00 -0.15 -0.05 0.00 -0.00 0.00 -0.00 + 5 6 -0.00 0.00 -0.00 0.07 0.02 -0.00 0.00 0.00 -0.00 + 6 6 0.00 -0.00 0.00 -0.03 -0.03 0.00 -0.00 -0.00 0.00 + 7 1 0.00 0.00 0.00 -0.05 -0.05 0.00 0.00 -0.00 0.00 + 8 1 -0.00 0.00 0.00 0.07 -0.06 0.00 0.00 -0.00 0.00 + 9 1 -0.00 -0.00 0.00 0.08 -0.03 0.00 -0.00 0.00 -0.00 + 10 1 0.00 0.00 -0.00 -0.04 0.03 -0.00 0.01 -0.01 0.00 + 11 53 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 12 6 -0.01 0.00 0.00 0.81 0.21 -0.00 -0.00 -0.00 0.00 + 13 8 -0.00 -0.00 -0.00 -0.08 -0.10 0.00 0.00 0.00 -0.00 + 14 8 0.00 0.00 -0.00 -0.47 -0.05 0.00 0.00 0.00 -0.00 + 15 6 0.03 -0.01 0.00 0.01 -0.00 -0.00 -0.64 0.15 -0.00 + 16 6 0.01 -0.00 0.00 0.01 -0.00 0.00 0.72 -0.17 0.00 + 17 6 -0.21 0.05 -0.00 -0.01 0.00 0.00 -0.12 0.03 -0.00 + 18 6 0.29 -0.08 -0.09 0.00 -0.00 -0.00 -0.01 0.00 0.00 + 19 6 0.29 -0.08 0.09 0.00 -0.00 0.00 -0.01 0.00 -0.00 + 20 6 -0.28 0.07 -0.08 -0.00 0.00 -0.00 0.01 -0.00 0.00 + 21 1 -0.27 0.07 0.27 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 22 6 -0.28 0.07 0.08 -0.00 0.00 0.00 0.01 -0.00 -0.00 + 23 1 -0.27 0.07 -0.27 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 24 6 0.14 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 25 1 0.22 -0.05 0.24 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 26 1 0.22 -0.06 -0.24 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 27 1 0.17 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 67 68 69 + A A A + Frequencies -- 3195.2112 3202.8380 3202.9393 + Red. masses -- 1.0871 1.0897 1.0879 + Frc consts -- 6.5391 6.5862 6.5758 + IR Inten -- 0.1000 1.8081 3.8360 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.00 + 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.06 0.00 + 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 + 4 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 + 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.37 -0.50 0.00 + 8 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.27 0.64 -0.00 + 9 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.29 -0.03 0.00 + 10 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.20 -0.02 0.00 + 11 53 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 12 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 13 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 14 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 18 6 0.01 -0.00 0.02 0.02 -0.00 0.03 0.00 -0.00 0.00 + 19 6 0.01 -0.00 -0.02 -0.02 0.00 0.03 0.00 -0.00 -0.00 + 20 6 0.02 -0.01 -0.04 0.02 -0.01 -0.04 -0.00 0.00 0.00 + 21 1 -0.11 0.03 -0.19 -0.21 0.05 -0.38 -0.00 0.00 -0.00 + 22 6 0.02 -0.01 0.04 -0.02 0.01 -0.04 0.00 0.00 0.00 + 23 1 -0.10 0.03 0.19 0.20 -0.06 -0.36 -0.00 0.00 0.00 + 24 6 -0.05 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 + 25 1 -0.23 0.07 0.42 -0.27 0.08 0.49 0.00 -0.00 -0.00 + 26 1 -0.24 0.06 -0.43 0.27 -0.07 0.48 -0.00 0.00 -0.00 + 27 1 0.63 -0.17 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 70 71 72 + A A A + Frequencies -- 3209.6510 3214.0134 3216.6913 + Red. masses -- 1.0935 1.0913 1.0969 + Frc consts -- 6.6373 6.6421 6.6870 + IR Inten -- 10.7765 3.9302 17.6604 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.00 -0.03 0.04 -0.00 0.00 -0.00 0.00 + 2 6 -0.00 -0.00 -0.00 0.02 0.03 -0.00 -0.00 -0.00 0.00 + 3 6 0.00 0.00 -0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 + 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 6 6 -0.00 -0.00 -0.00 0.03 0.00 -0.00 -0.00 0.00 0.00 + 7 1 -0.00 0.00 -0.00 0.37 -0.48 0.00 -0.00 0.00 -0.00 + 8 1 0.00 0.00 -0.00 -0.17 -0.40 0.00 0.00 0.00 0.00 + 9 1 -0.00 -0.00 0.00 0.52 0.06 -0.00 -0.00 -0.00 0.00 + 10 1 0.00 0.00 -0.00 -0.39 -0.04 0.00 0.00 0.00 -0.00 + 11 53 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 13 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 14 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 15 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 16 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 18 6 -0.02 0.01 -0.04 -0.00 -0.00 -0.00 -0.03 0.01 -0.04 + 19 6 -0.02 0.01 0.04 -0.00 -0.00 0.00 0.03 -0.01 -0.04 + 20 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.02 -0.01 -0.03 + 21 1 0.27 -0.06 0.47 0.00 -0.00 0.00 0.27 -0.06 0.48 + 22 6 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.02 0.00 -0.03 + 23 1 0.26 -0.07 -0.46 0.00 -0.00 -0.00 -0.28 0.08 0.49 + 24 6 -0.05 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 25 1 0.07 -0.02 -0.13 0.00 -0.00 -0.00 -0.21 0.06 0.38 + 26 1 0.08 -0.02 0.15 0.00 -0.00 0.00 0.21 -0.05 0.36 + 27 1 0.58 -0.15 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 + 73 74 75 + A A A + Frequencies -- 3222.0090 3222.5035 3227.3299 + Red. masses -- 1.1000 1.0946 1.0980 + Frc consts -- 6.7282 6.6973 6.7381 + IR Inten -- 11.4297 1.0925 17.0803 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.03 0.04 -0.00 + 2 6 0.00 0.00 -0.00 -0.01 -0.04 0.00 0.01 0.03 -0.00 + 3 6 0.00 0.00 -0.00 -0.06 -0.01 0.00 0.03 0.00 -0.00 + 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 6 6 0.00 0.00 -0.00 -0.05 -0.01 0.00 -0.06 -0.01 0.00 + 7 1 -0.01 0.01 -0.00 0.03 -0.04 0.00 0.29 -0.39 0.00 + 8 1 -0.01 -0.02 0.00 0.16 0.38 -0.00 -0.15 -0.35 0.00 + 9 1 -0.04 -0.00 0.00 0.71 0.08 -0.00 -0.35 -0.04 0.00 + 10 1 -0.04 -0.00 0.00 0.55 0.06 -0.00 0.69 0.08 -0.00 + 11 53 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 12 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 13 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 14 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 18 6 0.02 -0.00 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 + 19 6 0.02 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 20 6 -0.02 0.01 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 + 21 1 -0.19 0.05 -0.34 -0.01 0.00 -0.02 -0.00 0.00 -0.01 + 22 6 -0.02 0.01 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 23 1 -0.20 0.06 0.35 -0.01 0.00 0.02 -0.00 0.00 0.01 + 24 6 -0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 25 1 0.23 -0.07 -0.42 0.01 -0.00 -0.02 0.00 -0.00 -0.01 + 26 1 0.23 -0.06 0.42 0.01 -0.00 0.02 0.00 -0.00 0.01 + 27 1 0.44 -0.12 0.00 0.03 -0.01 0.00 0.00 -0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 53 and mass 126.90040 + Atom 12 has atomic number 6 and mass 12.00000 + Atom 13 has atomic number 8 and mass 15.99491 + Atom 14 has atomic number 8 and mass 15.99491 + Atom 15 has atomic number 6 and mass 12.00000 + Atom 16 has atomic number 6 and mass 12.00000 + Atom 17 has atomic number 6 and mass 12.00000 + Atom 18 has atomic number 6 and mass 12.00000 + Atom 19 has atomic number 6 and mass 12.00000 + Atom 20 has atomic number 6 and mass 12.00000 + Atom 21 has atomic number 1 and mass 1.00783 + Atom 22 has atomic number 6 and mass 12.00000 + Atom 23 has atomic number 1 and mass 1.00783 + Atom 24 has atomic number 6 and mass 12.00000 + Atom 25 has atomic number 1 and mass 1.00783 + Atom 26 has atomic number 1 and mass 1.00783 + Atom 27 has atomic number 1 and mass 1.00783 + Molecular mass: 347.96065 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 2659.23957******************** + X 0.99992 0.01227 -0.00000 + Y -0.01227 0.99992 0.00035 + Z 0.00001 -0.00035 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.03257 0.00698 0.00600 + Rotational constants (GHZ): 0.67867 0.14553 0.12510 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 511318.1 (Joules/Mol) + 122.20797 (Kcal/Mol) + Warning -- explicit consideration of 22 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 32.52 39.20 107.42 161.76 168.93 + (Kelvin) 188.65 272.74 281.68 313.65 352.56 + 402.19 419.14 455.60 567.25 593.39 + 620.68 626.68 688.92 785.81 786.79 + 811.14 834.13 919.38 950.00 982.10 + 1016.73 1018.47 1101.20 1129.31 1178.75 + 1184.00 1223.91 1256.78 1303.07 1383.67 + 1441.72 1462.26 1469.47 1470.01 1486.63 + 1488.42 1521.09 1534.57 1596.25 1637.86 + 1696.42 1699.50 1708.33 1726.34 1801.41 + 1848.19 1898.05 1919.22 1947.90 1969.00 + 2129.31 2131.66 2156.85 2205.44 2356.96 + 2363.52 2391.98 2403.85 2484.06 3290.80 + 4597.20 4608.17 4608.32 4617.97 4624.25 + 4628.10 4635.75 4636.46 4643.41 + + Zero-point correction= 0.194751 (Hartree/Particle) + Thermal correction to Energy= 0.209447 + Thermal correction to Enthalpy= 0.210391 + Thermal correction to Gibbs Free Energy= 0.150127 + Sum of electronic and zero-point Energies= -7646.770914 + Sum of electronic and thermal Energies= -7646.756217 + Sum of electronic and thermal Enthalpies= -7646.755273 + Sum of electronic and thermal Free Energies= -7646.815538 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 131.430 55.994 126.838 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 43.435 + Rotational 0.889 2.981 34.519 + Vibrational 129.653 50.033 48.884 + Vibration 1 0.593 1.985 6.391 + Vibration 2 0.593 1.984 6.021 + Vibration 3 0.599 1.966 4.027 + Vibration 4 0.607 1.939 3.227 + Vibration 5 0.608 1.935 3.143 + Vibration 6 0.612 1.922 2.930 + Vibration 7 0.633 1.854 2.232 + Vibration 8 0.636 1.846 2.172 + Vibration 9 0.646 1.814 1.976 + Vibration 10 0.660 1.771 1.766 + Vibration 11 0.680 1.711 1.536 + Vibration 12 0.687 1.690 1.466 + Vibration 13 0.704 1.642 1.327 + Vibration 14 0.761 1.482 0.984 + Vibration 15 0.776 1.443 0.918 + Vibration 16 0.792 1.402 0.854 + Vibration 17 0.796 1.393 0.841 + Vibration 18 0.835 1.297 0.713 + Vibration 19 0.901 1.148 0.552 + Vibration 20 0.902 1.147 0.551 + Vibration 21 0.920 1.110 0.516 + Vibration 22 0.936 1.075 0.486 + Q Log10(Q) Ln(Q) + Total Bot 0.884303D-69 -69.053399 -159.001327 + Total V=0 0.335480D+21 20.525667 47.262095 + Vib (Bot) 0.443943D-84 -84.352673 -194.229206 + Vib (Bot) 1 0.916258D+01 0.962018 2.215128 + Vib (Bot) 2 0.760065D+01 0.880851 2.028234 + Vib (Bot) 3 0.276062D+01 0.441006 1.015453 + Vib (Bot) 4 0.182078D+01 0.260258 0.599265 + Vib (Bot) 5 0.174156D+01 0.240938 0.554780 + Vib (Bot) 6 0.155436D+01 0.191551 0.441063 + Vib (Bot) 7 0.105597D+01 0.023650 0.054457 + Vib (Bot) 8 0.102011D+01 0.008647 0.019911 + Vib (Bot) 9 0.908126D+00 -0.041854 -0.096372 + Vib (Bot) 10 0.798351D+00 -0.097806 -0.225207 + Vib (Bot) 11 0.687948D+00 -0.162444 -0.374042 + Vib (Bot) 12 0.655971D+00 -0.183115 -0.421638 + Vib (Bot) 13 0.594818D+00 -0.225616 -0.519499 + Vib (Bot) 14 0.453975D+00 -0.342968 -0.789713 + Vib (Bot) 15 0.428197D+00 -0.368356 -0.848171 + Vib (Bot) 16 0.403461D+00 -0.394199 -0.907676 + Vib (Bot) 17 0.398290D+00 -0.399801 -0.920575 + Vib (Bot) 18 0.349636D+00 -0.456383 -1.050862 + Vib (Bot) 19 0.288391D+00 -0.540018 -1.243438 + Vib (Bot) 20 0.287847D+00 -0.540838 -1.245325 + Vib (Bot) 21 0.274670D+00 -0.561188 -1.292183 + Vib (Bot) 22 0.262906D+00 -0.580199 -1.335957 + Vib (V=0) 0.168420D+06 5.226393 12.034215 + Vib (V=0) 1 0.967622D+01 0.985706 2.269671 + Vib (V=0) 2 0.811708D+01 0.909400 2.093970 + Vib (V=0) 3 0.330553D+01 0.519241 1.195597 + Vib (V=0) 4 0.238818D+01 0.378068 0.870534 + Vib (V=0) 5 0.231191D+01 0.363971 0.838075 + Vib (V=0) 6 0.213280D+01 0.328950 0.757435 + Vib (V=0) 7 0.166836D+01 0.222290 0.511841 + Vib (V=0) 8 0.163606D+01 0.213798 0.492289 + Vib (V=0) 9 0.153667D+01 0.186582 0.429620 + Vib (V=0) 10 0.144200D+01 0.158965 0.366031 + Vib (V=0) 11 0.135045D+01 0.130480 0.300441 + Vib (V=0) 12 0.132480D+01 0.122151 0.281263 + Vib (V=0) 13 0.127705D+01 0.106208 0.244554 + Vib (V=0) 14 0.117535D+01 0.070166 0.161563 + Vib (V=0) 15 0.115830D+01 0.063819 0.146950 + Vib (V=0) 16 0.114248D+01 0.057849 0.133201 + Vib (V=0) 17 0.113925D+01 0.056617 0.130366 + Vib (V=0) 18 0.111012D+01 0.045370 0.104468 + Vib (V=0) 19 0.107721D+01 0.032300 0.074373 + Vib (V=0) 20 0.107694D+01 0.032190 0.074121 + Vib (V=0) 21 0.107048D+01 0.029577 0.068104 + Vib (V=0) 22 0.106491D+01 0.027312 0.062887 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.255123D+09 8.406749 19.357255 + Rotational 0.780772D+07 6.892524 15.870624 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000007793 0.000009968 -0.000000953 + 2 6 -0.000002096 0.000010483 -0.000000368 + 3 6 -0.000008386 0.000012095 0.000000437 + 4 6 0.000002195 0.000027174 0.000000576 + 5 6 -0.000001942 0.000002070 0.000000015 + 6 6 -0.000002083 0.000002830 -0.000001214 + 7 1 -0.000008047 0.000002207 -0.000000489 + 8 1 -0.000007072 0.000009161 -0.000001139 + 9 1 -0.000002553 0.000013606 -0.000000701 + 10 1 0.000000432 0.000005419 -0.000000136 + 11 53 0.000015566 0.000015385 0.000004050 + 12 6 -0.000035175 0.000002179 -0.000005940 + 13 8 0.000026431 0.000006608 -0.000000184 + 14 8 0.000016759 0.000002124 0.000004589 + 15 6 -0.000004079 -0.000008062 -0.000000420 + 16 6 0.000003289 -0.000000384 0.000000358 + 17 6 0.000003683 -0.000008154 -0.000000775 + 18 6 0.000004887 -0.000006003 0.000003133 + 19 6 0.000004292 -0.000007654 -0.000001554 + 20 6 -0.000000532 -0.000010649 0.000000133 + 21 1 0.000001385 -0.000007326 -0.000000273 + 22 6 -0.000000587 -0.000012423 -0.000000352 + 23 1 0.000001998 -0.000008549 0.000000457 + 24 6 0.000000278 -0.000011277 0.000000456 + 25 1 -0.000000344 -0.000011898 0.000000251 + 26 1 0.000000169 -0.000013253 0.000000125 + 27 1 -0.000000674 -0.000015677 -0.000000082 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000035175 RMS 0.000008550 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000042039 RMS 0.000006807 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- -0.00052 0.00854 0.01358 0.01605 0.01726 + Eigenvalues --- 0.01761 0.01804 0.01848 0.02034 0.02187 + Eigenvalues --- 0.02199 0.02422 0.02502 0.02529 0.02634 + Eigenvalues --- 0.02665 0.02858 0.02887 0.02893 0.02908 + Eigenvalues --- 0.02912 0.03339 0.06484 0.08181 0.09105 + Eigenvalues --- 0.10747 0.10782 0.11204 0.11323 0.11755 + Eigenvalues --- 0.11949 0.12122 0.12251 0.12283 0.12600 + Eigenvalues --- 0.12955 0.14949 0.16743 0.18665 0.19320 + Eigenvalues --- 0.19444 0.19529 0.19585 0.19934 0.21121 + Eigenvalues --- 0.22200 0.26679 0.28010 0.28442 0.35337 + Eigenvalues --- 0.35871 0.36146 0.36286 0.36329 0.36359 + Eigenvalues --- 0.36378 0.36445 0.36628 0.36909 0.37321 + Eigenvalues --- 0.41428 0.42347 0.43255 0.43544 0.47342 + Eigenvalues --- 0.47544 0.48038 0.48202 0.48568 0.51866 + Eigenvalues --- 0.51960 0.56879 0.81077 1.04888 1.46486 + Eigenvalue 1 is -5.22D-04 should be greater than 0.000000 Eigenvector: + D31 D32 D30 D29 D21 + 1 0.70429 0.70220 -0.06338 -0.03523 0.02856 + D22 D19 D27 D28 A43 + 1 0.02544 0.02173 0.02147 0.02100 0.02019 + Angle between quadratic step and forces= 85.14 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00152685 RMS(Int)= 0.00000061 + Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62931 0.00000 0.00000 0.00001 0.00001 2.62931 + R2 2.62947 0.00000 0.00000 0.00001 0.00001 2.62948 + R3 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04843 + R4 2.62268 0.00000 0.00000 -0.00000 -0.00000 2.62268 + R5 2.04827 -0.00000 0.00000 -0.00000 -0.00000 2.04827 + R6 2.63347 0.00000 0.00000 -0.00001 -0.00001 2.63346 + R7 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 + R8 2.62024 -0.00001 0.00000 0.00001 0.00001 2.62025 + R9 2.86208 0.00002 0.00000 0.00004 0.00004 2.86212 + R10 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 + R11 4.03479 -0.00000 0.00000 -0.00002 -0.00002 4.03477 + R12 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 + R13 3.87830 0.00000 0.00000 0.00004 0.00004 3.87833 + R14 2.42362 -0.00001 0.00000 -0.00002 -0.00002 2.42360 + R15 2.31447 0.00001 0.00000 0.00002 0.00002 2.31449 + R16 2.28355 -0.00000 0.00000 0.00000 0.00000 2.28355 + R17 2.70279 -0.00000 0.00000 -0.00000 -0.00000 2.70279 + R18 2.64621 0.00000 0.00000 0.00001 0.00001 2.64622 + R19 2.64618 0.00000 0.00000 -0.00000 -0.00000 2.64618 + R20 2.62284 0.00000 0.00000 0.00000 0.00000 2.62284 + R21 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04843 + R22 2.62284 0.00000 0.00000 0.00000 0.00000 2.62285 + R23 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 + R24 2.63056 0.00000 0.00000 -0.00000 -0.00000 2.63056 + R25 2.04875 0.00000 0.00000 0.00000 0.00000 2.04876 + R26 2.63058 0.00000 0.00000 0.00000 0.00000 2.63059 + R27 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 + R28 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 + A1 2.10358 -0.00000 0.00000 -0.00000 -0.00000 2.10358 + A2 2.10025 0.00000 0.00000 0.00002 0.00002 2.10027 + A3 2.07935 -0.00000 0.00000 -0.00001 -0.00001 2.07934 + A4 2.09678 -0.00000 0.00000 -0.00000 -0.00000 2.09678 + A5 2.09325 0.00000 0.00000 0.00001 0.00001 2.09326 + A6 2.09316 -0.00000 0.00000 -0.00001 -0.00001 2.09315 + A7 2.10347 -0.00000 0.00000 0.00000 0.00000 2.10347 + A8 2.11327 -0.00000 0.00000 -0.00000 -0.00000 2.11326 + A9 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 + A10 2.05437 0.00000 0.00000 0.00000 0.00000 2.05438 + A11 2.11986 0.00002 0.00000 0.00004 0.00004 2.11990 + A12 2.10895 -0.00002 0.00000 -0.00004 -0.00004 2.10891 + A13 2.15213 0.00000 0.00000 -0.00001 -0.00001 2.15212 + A14 2.00246 -0.00003 0.00000 -0.00002 -0.00002 2.00244 + A15 2.12859 0.00003 0.00000 0.00003 0.00003 2.12862 + A16 2.05604 -0.00000 0.00000 0.00000 0.00000 2.05604 + A17 2.10237 -0.00000 0.00000 -0.00002 -0.00002 2.10235 + A18 2.12477 0.00000 0.00000 0.00002 0.00002 2.12480 + A19 1.62094 0.00004 0.00000 0.00007 0.00007 1.62101 + A20 1.98673 0.00002 0.00000 0.00007 0.00007 1.98680 + A21 2.09672 0.00001 0.00000 0.00001 0.00001 2.09673 + A22 2.19973 -0.00003 0.00000 -0.00008 -0.00008 2.19966 + A23 2.09569 -0.00000 0.00000 -0.00001 -0.00001 2.09568 + A24 2.09576 -0.00000 0.00000 0.00001 0.00001 2.09577 + A25 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 + A26 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09184 + A27 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 + A28 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 + A29 2.09186 -0.00000 0.00000 -0.00000 -0.00000 2.09185 + A30 2.08818 0.00000 0.00000 -0.00000 -0.00000 2.08818 + A31 2.10314 0.00000 0.00000 0.00001 0.00001 2.10315 + A32 2.09712 -0.00000 0.00000 0.00000 0.00000 2.09712 + A33 2.08904 0.00000 0.00000 0.00001 0.00001 2.08904 + A34 2.09703 -0.00000 0.00000 -0.00001 -0.00001 2.09702 + A35 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 + A36 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 + A37 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 + A38 2.09673 0.00000 0.00000 0.00000 0.00000 2.09674 + A39 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 + A40 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 + A41 3.20582 0.00001 0.00000 0.00016 0.00016 3.20599 + A42 3.11683 0.00001 0.00000 0.00007 0.00007 3.11690 + A43 3.14151 0.00000 0.00000 0.00004 0.00004 3.14155 + A44 3.14161 0.00000 0.00000 0.00002 0.00002 3.14163 + D1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 + D2 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 + D3 3.14154 -0.00000 0.00000 0.00001 0.00001 3.14155 + D4 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 + D5 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00002 + D6 3.14155 -0.00000 0.00000 -0.00001 -0.00001 3.14154 + D7 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 + D8 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 + D9 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 + D10 -3.14154 -0.00000 0.00000 -0.00002 -0.00002 -3.14156 + D11 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 + D12 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 + D13 0.00010 -0.00000 0.00000 -0.00002 -0.00002 0.00007 + D14 -3.14140 -0.00000 0.00000 -0.00004 -0.00004 -3.14144 + D15 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 + D16 0.00009 -0.00000 0.00000 -0.00001 -0.00001 0.00008 + D17 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 + D18 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 + D19 3.14139 0.00000 0.00000 0.00005 0.00005 3.14144 + D20 0.00025 0.00000 0.00000 0.00002 0.00002 0.00027 + D21 3.14108 0.00000 0.00000 0.00019 0.00019 3.14127 + D22 -0.00053 0.00000 0.00000 0.00022 0.00022 -0.00030 + D23 -0.00042 0.00000 0.00000 0.00018 0.00018 -0.00024 + D24 3.14116 0.00000 0.00000 0.00021 0.00021 3.14137 + D25 0.00008 -0.00000 0.00000 -0.00003 -0.00003 0.00005 + D26 -3.14149 0.00000 0.00000 -0.00002 -0.00002 -3.14151 + D27 3.14119 -0.00000 0.00000 0.00001 0.00001 3.14119 + D28 -0.00038 -0.00000 0.00000 0.00002 0.00002 -0.00037 + D29 -3.14125 0.00000 0.00000 -0.00017 -0.00017 -3.14142 + D30 0.00079 0.00000 0.00000 -0.00020 -0.00020 0.00058 + D31 -1.56355 -0.00000 0.00000 0.00205 0.00205 -1.56149 + D32 1.58247 0.00000 0.00000 0.00224 0.00224 1.58471 + D33 3.13188 0.00000 0.00000 0.00004 0.00004 3.13192 + D34 -0.00825 -0.00000 0.00000 0.00001 0.00001 -0.00824 + D35 -0.00155 0.00000 0.00000 -0.00001 -0.00001 -0.00156 + D36 3.14151 -0.00000 0.00000 -0.00004 -0.00004 3.14147 + D37 -3.13200 -0.00000 0.00000 -0.00008 -0.00008 -3.13208 + D38 0.00813 0.00000 0.00000 -0.00003 -0.00003 0.00810 + D39 0.00142 -0.00000 0.00000 -0.00003 -0.00003 0.00140 + D40 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 + D41 0.00051 -0.00000 0.00000 0.00003 0.00003 0.00053 + D42 -3.14022 -0.00000 0.00000 -0.00001 -0.00001 -3.14023 + D43 3.14062 0.00000 0.00000 0.00006 0.00006 3.14068 + D44 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 + D45 -0.00025 0.00000 0.00000 0.00004 0.00004 -0.00021 + D46 3.14024 0.00000 0.00000 0.00003 0.00003 3.14027 + D47 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 + D48 0.00012 -0.00000 0.00000 -0.00002 -0.00002 0.00010 + D49 0.00067 0.00000 0.00000 -0.00001 -0.00001 0.00066 + D50 -3.14079 -0.00000 0.00000 -0.00004 -0.00004 -3.14083 + D51 3.14139 0.00000 0.00000 0.00003 0.00003 3.14142 + D52 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 + D53 -0.00079 -0.00000 0.00000 -0.00003 -0.00003 -0.00082 + D54 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 + D55 -3.14128 -0.00000 0.00000 -0.00001 -0.00001 -3.14130 + D56 0.00018 0.00000 0.00000 0.00001 0.00001 0.00019 + Item Value Threshold Converged? + Maximum Force 0.000042 0.000450 YES + RMS Force 0.000007 0.000300 YES + Maximum Displacement 0.006448 0.001800 NO + RMS Displacement 0.001527 0.001200 NO + Predicted change in Energy=-1.496443D-08 + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.3915 -DE/DX = 0.0 ! + ! R3 R(1,7) 1.084 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.3879 -DE/DX = 0.0 ! + ! R5 R(2,8) 1.0839 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.3936 -DE/DX = 0.0 ! + ! R7 R(3,9) 1.0837 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.3866 -DE/DX = 0.0 ! + ! R9 R(4,12) 1.5146 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.3828 -DE/DX = 0.0 ! + ! R11 R(5,11) 2.1351 -DE/DX = 0.0 ! + ! R12 R(6,10) 1.0828 -DE/DX = 0.0 ! + ! R13 R(11,15) 2.0523 -DE/DX = 0.0 ! + ! R14 R(12,13) 1.2825 -DE/DX = 0.0 ! + ! R15 R(12,14) 1.2248 -DE/DX = 0.0 ! + ! R16 R(15,16) 1.2084 -DE/DX = 0.0 ! + ! R17 R(16,17) 1.4303 -DE/DX = 0.0 ! + ! R18 R(17,18) 1.4003 -DE/DX = 0.0 ! + ! R19 R(17,19) 1.4003 -DE/DX = 0.0 ! + ! R20 R(18,20) 1.3879 -DE/DX = 0.0 ! + ! R21 R(18,21) 1.084 -DE/DX = 0.0 ! + ! R22 R(19,22) 1.388 -DE/DX = 0.0 ! + ! R23 R(19,23) 1.084 -DE/DX = 0.0 ! + ! R24 R(20,24) 1.392 -DE/DX = 0.0 ! + ! R25 R(20,25) 1.0842 -DE/DX = 0.0 ! + ! R26 R(22,24) 1.392 -DE/DX = 0.0 ! + ! R27 R(22,26) 1.0841 -DE/DX = 0.0 ! + ! R28 R(24,27) 1.0844 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 120.5263 -DE/DX = 0.0 ! + ! A2 A(2,1,7) 120.3364 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 119.1372 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 120.1364 -DE/DX = 0.0 ! + ! A5 A(1,2,8) 119.9349 -DE/DX = 0.0 ! + ! A6 A(3,2,8) 119.9287 -DE/DX = 0.0 ! + ! A7 A(2,3,4) 120.52 -DE/DX = 0.0 ! + ! A8 A(2,3,9) 121.081 -DE/DX = 0.0 ! + ! A9 A(4,3,9) 118.399 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 117.7072 -DE/DX = 0.0 ! + ! A11 A(3,4,12) 121.4612 -DE/DX = 0.0 ! + ! A12 A(5,4,12) 120.8316 -DE/DX = 0.0 ! + ! A13 A(4,5,6) 123.3075 -DE/DX = 0.0 ! + ! A14 A(4,5,11) 114.7313 -DE/DX = 0.0 ! + ! A15 A(6,5,11) 121.9612 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 117.8026 -DE/DX = 0.0 ! + ! A17 A(1,6,10) 120.4556 -DE/DX = 0.0 ! + ! A18 A(5,6,10) 121.7418 -DE/DX = 0.0 ! + ! A19 A(5,11,15) 92.8771 -DE/DX = 0.0 ! + ! A20 A(4,12,13) 113.8351 -DE/DX = 0.0 ! + ! A21 A(4,12,14) 120.1339 -DE/DX = 0.0 ! + ! A22 A(13,12,14) 126.031 -DE/DX = 0.0 ! + ! A23 A(16,17,18) 120.0735 -DE/DX = 0.0 ! + ! A24 A(16,17,19) 120.079 -DE/DX = 0.0 ! + ! A25 A(18,17,19) 119.8459 -DE/DX = 0.0 ! + ! A26 A(17,18,20) 119.8536 -DE/DX = 0.0 ! + ! A27 A(17,18,21) 119.6456 -DE/DX = 0.0 ! + ! A28 A(20,18,21) 120.5007 -DE/DX = 0.0 ! + ! A29 A(17,19,22) 119.8545 -DE/DX = 0.0 ! + ! A30 A(17,19,23) 119.6438 -DE/DX = 0.0 ! + ! A31 A(22,19,23) 120.5017 -DE/DX = 0.0 ! + ! A32 A(18,20,24) 120.1563 -DE/DX = 0.0 ! + ! A33 A(18,20,25) 119.6934 -DE/DX = 0.0 ! + ! A34 A(24,20,25) 120.1503 -DE/DX = 0.0 ! + ! A35 A(19,22,24) 120.1556 -DE/DX = 0.0 ! + ! A36 A(19,22,26) 119.6927 -DE/DX = 0.0 ! + ! A37 A(24,22,26) 120.1517 -DE/DX = 0.0 ! + ! A38 A(20,24,22) 120.1341 -DE/DX = 0.0 ! + ! A39 A(20,24,27) 119.9331 -DE/DX = 0.0 ! + ! A40 A(22,24,27) 119.9328 -DE/DX = 0.0 ! + ! A41 L(11,15,16,1,-1) 183.6895 -DE/DX = 0.0 ! + ! A42 L(15,16,17,7,-1) 178.5852 -DE/DX = 0.0 ! + ! A43 L(11,15,16,1,-2) 179.9974 -DE/DX = 0.0 ! + ! A44 L(15,16,17,7,-2) 180.0019 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 0.0009 -DE/DX = 0.0 ! + ! D2 D(6,1,2,8) -179.997 -DE/DX = 0.0 ! + ! D3 D(7,1,2,3) 179.9975 -DE/DX = 0.0 ! + ! D4 D(7,1,2,8) -0.0004 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) -0.0009 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) 179.9971 -DE/DX = 0.0 ! + ! D7 D(7,1,6,5) -179.9976 -DE/DX = 0.0 ! + ! D8 D(7,1,6,10) 0.0005 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) -0.0027 -DE/DX = 0.0 ! + ! D10 D(1,2,3,9) -179.9983 -DE/DX = 0.0 ! + ! D11 D(8,2,3,4) 179.9953 -DE/DX = 0.0 ! + ! D12 D(8,2,3,9) -0.0004 -DE/DX = 0.0 ! + ! D13 D(2,3,4,5) 0.0043 -DE/DX = 0.0 ! + ! D14 D(2,3,4,12) -179.9914 -DE/DX = 0.0 ! + ! D15 D(9,3,4,5) -180.0 -DE/DX = 0.0 ! + ! D16 D(9,3,4,12) 0.0044 -DE/DX = 0.0 ! + ! D17 D(3,4,5,6) -0.0044 -DE/DX = 0.0 ! + ! D18 D(3,4,5,11) -179.9804 -DE/DX = 0.0 ! + ! D19 D(12,4,5,6) 179.9912 -DE/DX = 0.0 ! + ! D20 D(12,4,5,11) 0.0153 -DE/DX = 0.0 ! + ! D21 D(3,4,12,13) 179.9816 -DE/DX = 0.0 ! + ! D22 D(3,4,12,14) -0.0173 -DE/DX = 0.0 ! + ! D23 D(5,4,12,13) -0.0139 -DE/DX = 0.0 ! + ! D24 D(5,4,12,14) 179.9872 -DE/DX = 0.0 ! + ! D25 D(4,5,6,1) 0.0028 -DE/DX = 0.0 ! + ! D26 D(4,5,6,10) -179.9953 -DE/DX = 0.0 ! + ! D27 D(11,5,6,1) 179.9771 -DE/DX = 0.0 ! + ! D28 D(11,5,6,10) -0.021 -DE/DX = 0.0 ! + ! D29 D(4,5,11,15) -179.9902 -DE/DX = 0.0 ! + ! D30 D(6,5,11,15) 0.0335 -DE/DX = 0.0 ! + ! D31 D(5,11,17,18) -89.467 -DE/DX = 0.0 ! + ! D32 D(5,11,17,19) 90.7973 -DE/DX = 0.0 ! + ! D33 D(16,17,18,20) 179.4456 -DE/DX = 0.0 ! + ! D34 D(16,17,18,21) -0.4721 -DE/DX = 0.0 ! + ! D35 D(19,17,18,20) -0.0893 -DE/DX = 0.0 ! + ! D36 D(19,17,18,21) 179.993 -DE/DX = 0.0 ! + ! D37 D(16,17,19,22) -179.4548 -DE/DX = 0.0 ! + ! D38 D(16,17,19,23) 0.4642 -DE/DX = 0.0 ! + ! D39 D(18,17,19,22) 0.0801 -DE/DX = 0.0 ! + ! D40 D(18,17,19,23) 179.9991 -DE/DX = 0.0 ! + ! D41 D(17,18,20,24) 0.0306 -DE/DX = 0.0 ! + ! D42 D(17,18,20,25) -179.9219 -DE/DX = 0.0 ! + ! D43 D(21,18,20,24) 179.9476 -DE/DX = 0.0 ! + ! D44 D(21,18,20,25) -0.0049 -DE/DX = 0.0 ! + ! D45 D(17,19,22,24) -0.0121 -DE/DX = 0.0 ! + ! D46 D(17,19,22,26) 179.9243 -DE/DX = 0.0 ! + ! D47 D(23,19,22,24) -179.9304 -DE/DX = 0.0 ! + ! D48 D(23,19,22,26) 0.0059 -DE/DX = 0.0 ! + ! D49 D(18,20,24,22) 0.0376 -DE/DX = 0.0 ! + ! D50 D(18,20,24,27) -179.9563 -DE/DX = 0.0 ! + ! D51 D(25,20,24,22) 179.9899 -DE/DX = 0.0 ! + ! D52 D(25,20,24,27) -0.004 -DE/DX = 0.0 ! + ! D53 D(19,22,24,20) -0.0469 -DE/DX = 0.0 ! + ! D54 D(19,22,24,27) 179.947 -DE/DX = 0.0 ! + ! D55 D(26,22,24,20) -179.983 -DE/DX = 0.0 ! + ! D56 D(26,22,24,27) 0.0109 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.534391D+01 0.135829D+02 0.453075D+02 + x -0.513047D+01 -0.130404D+02 -0.434980D+02 + y 0.149516D+01 0.380033D+01 0.126765D+02 + z 0.858351D-02 0.218171D-01 0.727741D-01 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.317434D+03 0.470389D+02 0.523378D+02 + aniso 0.220790D+03 0.327177D+02 0.364033D+02 + xx 0.459229D+03 0.680507D+02 0.757166D+02 + yx -0.170085D+02 -0.252039D+01 -0.280432D+01 + yy 0.276205D+03 0.409294D+02 0.455401D+02 + zx 0.223727D-01 0.331529D-02 0.368875D-02 + zy 0.756325D+00 0.112076D+00 0.124701D+00 + zz 0.216868D+03 0.321366D+02 0.357568D+02 + + ---------------------------------------------------------------------- + + + 6 1.75461791 5.95526462 -0.84706503 + 6 2.04299531 6.93150360 -3.27132916 + 6 1.59479508 5.41483292 -5.36352509 + 6 0.85357913 2.90583705 -5.06238464 + 6 0.58575859 1.99956690 -2.61849256 + 6 1.01636294 3.45658522 -0.49252215 + 1 2.10316135 7.13438350 0.79131380 + 1 2.61894924 8.88049501 -3.52651057 + 1 1.81062931 6.14518851 -7.26444932 + 1 0.79265508 2.69898695 1.39514025 + 53 -0.55392580 -1.86265444 -2.36570429 + 6 0.35436947 1.21491591 -7.31695709 + 8 -0.31026935 -1.03875345 -6.72266191 + 8 0.59756618 2.04092510 -9.46529104 + 6 -0.54200769 -1.81542860 1.51228601 + 6 -0.57669277 -1.92818888 3.79279110 + 6 -0.59875468 -1.99752737 6.49460502 + 6 1.59536039 -2.64975766 7.82234018 + 6 -2.80927131 -1.39535040 7.81871249 + 6 1.57025204 -2.69305784 10.44469982 + 1 3.30308646 -3.11494260 6.79114348 + 6 -2.81482785 -1.44451727 10.44108757 + 1 -4.50422380 -0.89126093 6.78467153 + 6 -0.62971988 -2.09113364 11.75530364 + 1 3.27244716 -3.19637821 11.46772665 + 1 -4.52835195 -0.97510234 11.46126847 + 1 -0.64127556 -2.12578615 13.80421716 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.534391D+01 0.135829D+02 0.453075D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.534391D+01 0.135829D+02 0.453075D+02 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.317434D+03 0.470389D+02 0.523378D+02 + aniso 0.220790D+03 0.327177D+02 0.364033D+02 + xx 0.222343D+03 0.329479D+02 0.366594D+02 + yx 0.179978D+02 0.266699D+01 0.296743D+01 + yy 0.275920D+03 0.408872D+02 0.454931D+02 + zx -0.992434D+01 -0.147064D+01 -0.163630D+01 + zy -0.333721D+02 -0.494524D+01 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08,-0.00000104,0.00000095,-0.00107230,-0.00239859,0.00057187,-0.004451 + 51,0.00235057,-0.00071464,-0.00446032,-0.02704155,0.00736467,0.0045267 + 6,-0.00127722,0.00034437,0.00009278,0.02706488,-0.00737245,0.00448068, + 0.00127850,-0.00034122,0.00009110,0.00023109,-0.00018440,-0.05941840,0 + .00063044,-0.00013614,0.00108288,-0.00061266,0.00019880,0.00108355,-0. + 00022678,0.00026081,0.05787165\\0.00000779,-0.00000997,0.00000095,0.00 + 000210,-0.00001048,0.00000037,0.00000839,-0.00001209,-0.00000044,-0.00 + 000219,-0.00002717,-0.00000058,0.00000194,-0.00000207,-0.00000001,0.00 + 000208,-0.00000283,0.00000121,0.00000805,-0.00000221,0.00000049,0.0000 + 0707,-0.00000916,0.00000114,0.00000255,-0.00001361,0.00000070,-0.00000 + 043,-0.00000542,0.00000014,-0.00001557,-0.00001538,-0.00000405,0.00003 + 518,-0.00000218,0.00000594,-0.00002643,-0.00000661,0.00000018,-0.00001 + 676,-0.00000212,-0.00000459,0.00000408,0.00000806,0.00000042,-0.000003 + 29,0.00000038,-0.00000036,-0.00000368,0.00000815,0.00000078,-0.0000048 + 9,0.00000600,-0.00000313,-0.00000429,0.00000765,0.00000155,0.00000053, + 0.00001065,-0.00000013,-0.00000139,0.00000733,0.00000027,0.00000059,0. + 00001242,0.00000035,-0.00000200,0.00000855,-0.00000046,-0.00000028,0.0 + 0001128,-0.00000046,0.00000034,0.00001190,-0.00000025,-0.00000017,0.00 + 001325,-0.00000012,0.00000067,0.00001568,0.00000008\\\@ + + + SUCCESS IS COUNTED SWEETEST + BY THOSE WHO NE'ER SUCCEED. + TO COMPREHEND NECTAR + REQUIRES SOREST NEED. + EMILY DICKINSON + Job cpu time: 0 days 6 hours 3 minutes 49.2 seconds. + Elapsed time: 0 days 0 hours 15 minutes 14.9 seconds. + File lengths (MBytes): RWF= 1136 Int= 0 D2E= 0 Chk= 40 Scr= 16 + Normal termination of Gaussian 16 at Fri Mar 8 12:57:21 2019. diff --git a/goodvibes/examples/pes/TolS.log b/goodvibes/examples/pes/TolS.log new file mode 100755 index 0000000..611aa3a --- /dev/null +++ b/goodvibes/examples/pes/TolS.log @@ -0,0 +1,3314 @@ +Job Start Time: Fri Mar 15 07:41:06 MDT 2019 +SLURM Job ID: 1989617 +SLURM Job Name: TolS-1 + Entering Gaussian System, Link 0=/projects/rpaton@colostate.edu/g16/g16 + Initial command: + /projects/rpaton@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/jvalegre@colostate.edu/1989617/Gau-78400.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/1989617/" + Entering Link 1 = /projects/rpaton@colostate.edu/g16/l1.exe PID= 78401. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 15-Mar-2019 + ****************************************** + %chk=Aro_anti_DATS_NH_TS_opt.chk + %mem=98GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ---------------------------------------------------------------------- + # opt=maxcycles=200 freq=noraman wb97xd/6-311+g(d,p) geom=connectivity + scrf=(solvent=n,n-DiMethylAcetamide,smd) + ---------------------------------------------------------------------- + 1/6=200,18=20,19=15,26=3,38=1,57=2/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=147,74=-58/1,2,3; + 4//1; + 5/5=2,38=5,53=147/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=147,74=-58/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=147/2; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ------------------- + Title Card Required + ------------------- + Symbolic Z-matrix: + Charge = -1 Multiplicity = 1 + C -0.29468 1.19971 -0.00377 + C -0.99438 -0.00597 0.00041 + C -0.28553 -1.20672 -0.00378 + C 1.10403 -1.19422 -0.01034 + C 1.82095 0.00321 -0.01087 + C 1.09543 1.19515 -0.01051 + H -0.8268 2.14527 -0.00534 + H -0.81215 -2.15563 -0.00533 + H 1.63924 -2.13891 -0.01677 + H 1.62416 2.14358 -0.01707 + S -2.77612 -0.0796 0.00603 + C 3.32575 0.00883 0.0147 + H 3.69536 0.01579 1.04575 + H 3.73379 -0.87865 -0.47484 + H 3.72733 0.89397 -0.48438 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.394 estimate D2E/DX2 ! + ! R2 R(1,6) 1.3901 estimate D2E/DX2 ! + ! R3 R(1,7) 1.085 estimate D2E/DX2 ! + ! R4 R(2,3) 1.3944 estimate D2E/DX2 ! + ! R5 R(2,11) 1.7833 estimate D2E/DX2 ! + ! R6 R(3,4) 1.3896 estimate D2E/DX2 ! + ! R7 R(3,8) 1.0853 estimate D2E/DX2 ! + ! R8 R(4,5) 1.3956 estimate D2E/DX2 ! + ! R9 R(4,9) 1.0858 estimate D2E/DX2 ! + ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! + ! R11 R(5,12) 1.505 estimate D2E/DX2 ! + ! R12 R(6,10) 1.0859 estimate D2E/DX2 ! + ! R13 R(12,13) 1.0953 estimate D2E/DX2 ! + ! R14 R(12,14) 1.0926 estimate D2E/DX2 ! + ! R15 R(12,15) 1.0926 estimate D2E/DX2 ! + ! A1 A(2,1,6) 119.9406 estimate D2E/DX2 ! + ! A2 A(2,1,7) 120.5034 estimate D2E/DX2 ! + ! A3 A(6,1,7) 119.5557 estimate D2E/DX2 ! + ! A4 A(1,2,3) 119.3158 estimate D2E/DX2 ! + ! A5 A(1,2,11) 122.4945 estimate D2E/DX2 ! + ! A6 A(3,2,11) 118.1894 estimate D2E/DX2 ! + ! A7 A(2,3,4) 120.0405 estimate D2E/DX2 ! + ! A8 A(2,3,8) 120.4152 estimate D2E/DX2 ! + ! A9 A(4,3,8) 119.544 estimate D2E/DX2 ! + ! A10 A(3,4,5) 121.4248 estimate D2E/DX2 ! + ! A11 A(3,4,9) 119.0191 estimate D2E/DX2 ! + ! A12 A(5,4,9) 119.556 estimate D2E/DX2 ! + ! A13 A(4,5,6) 117.7619 estimate D2E/DX2 ! + ! A14 A(4,5,12) 121.1187 estimate D2E/DX2 ! + ! A15 A(6,5,12) 121.1087 estimate D2E/DX2 ! + ! A16 A(1,6,5) 121.5158 estimate D2E/DX2 ! + ! A17 A(1,6,10) 118.9518 estimate D2E/DX2 ! + ! A18 A(5,6,10) 119.5323 estimate D2E/DX2 ! + ! A19 A(5,12,13) 110.6956 estimate D2E/DX2 ! + ! A20 A(5,12,14) 111.2693 estimate D2E/DX2 ! + ! A21 A(5,12,15) 111.2693 estimate D2E/DX2 ! + ! A22 A(13,12,14) 107.5117 estimate D2E/DX2 ! + ! A23 A(13,12,15) 107.5063 estimate D2E/DX2 ! + ! A24 A(14,12,15) 108.4276 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) -0.0726 estimate D2E/DX2 ! + ! D2 D(6,1,2,11) -179.8831 estimate D2E/DX2 ! + ! D3 D(7,1,2,3) 179.7114 estimate D2E/DX2 ! + ! D4 D(7,1,2,11) -0.099 estimate D2E/DX2 ! + ! D5 D(2,1,6,5) -0.1147 estimate D2E/DX2 ! + ! D6 D(2,1,6,10) 179.7963 estimate D2E/DX2 ! + ! D7 D(7,1,6,5) -179.9008 estimate D2E/DX2 ! + ! D8 D(7,1,6,10) 0.0102 estimate D2E/DX2 ! + ! D9 D(1,2,3,4) 0.0808 estimate D2E/DX2 ! + ! D10 D(1,2,3,8) -179.7122 estimate D2E/DX2 ! + ! D11 D(11,2,3,4) 179.8994 estimate D2E/DX2 ! + ! D12 D(11,2,3,8) 0.1064 estimate D2E/DX2 ! + ! D13 D(2,3,4,5) 0.0979 estimate D2E/DX2 ! + ! D14 D(2,3,4,9) -179.8046 estimate D2E/DX2 ! + ! D15 D(8,3,4,5) 179.8927 estimate D2E/DX2 ! + ! D16 D(8,3,4,9) -0.0098 estimate D2E/DX2 ! + ! D17 D(3,4,5,6) -0.2764 estimate D2E/DX2 ! + ! D18 D(3,4,5,12) 178.5461 estimate D2E/DX2 ! + ! D19 D(9,4,5,6) 179.6257 estimate D2E/DX2 ! + ! D20 D(9,4,5,12) -1.5519 estimate D2E/DX2 ! + ! D21 D(4,5,6,1) 0.2849 estimate D2E/DX2 ! + ! D22 D(4,5,6,10) -179.6255 estimate D2E/DX2 ! + ! D23 D(12,5,6,1) -178.5377 estimate D2E/DX2 ! + ! D24 D(12,5,6,10) 1.5519 estimate D2E/DX2 ! + ! D25 D(4,5,12,13) -89.6989 estimate D2E/DX2 ! + ! D26 D(4,5,12,14) 29.7879 estimate D2E/DX2 ! + ! D27 D(4,5,12,15) 150.821 estimate D2E/DX2 ! + ! D28 D(6,5,12,13) 89.0841 estimate D2E/DX2 ! + ! D29 D(6,5,12,14) -151.4291 estimate D2E/DX2 ! + ! D30 D(6,5,12,15) -30.396 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 100 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.294684 1.199711 -0.003773 + 2 6 0 -0.994381 -0.005971 0.000410 + 3 6 0 -0.285525 -1.206717 -0.003780 + 4 6 0 1.104032 -1.194220 -0.010344 + 5 6 0 1.820954 0.003205 -0.010865 + 6 6 0 1.095432 1.195153 -0.010510 + 7 1 0 -0.826800 2.145272 -0.005337 + 8 1 0 -0.812154 -2.155627 -0.005332 + 9 1 0 1.639243 -2.138915 -0.016772 + 10 1 0 1.624159 2.143580 -0.017074 + 11 16 0 -2.776118 -0.079596 0.006027 + 12 6 0 3.325751 0.008834 0.014699 + 13 1 0 3.695355 0.015788 1.045748 + 14 1 0 3.733788 -0.878646 -0.474840 + 15 1 0 3.727328 0.893971 -0.484383 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394009 0.000000 + 3 C 2.406445 1.394376 0.000000 + 4 C 2.772608 2.411512 1.389629 0.000000 + 5 C 2.430556 2.815373 2.429242 1.395638 0.000000 + 6 C 1.390140 2.410422 2.770572 2.389388 1.395393 + 7 H 1.085005 2.157768 3.395410 3.857505 3.405743 + 8 H 3.395007 2.157374 1.085251 2.143851 3.404973 + 9 H 3.858324 3.389059 2.138666 1.085790 2.149821 + 10 H 2.138463 3.387865 3.856366 3.378089 2.149412 + 11 S 2.791816 1.783266 2.733780 4.037105 4.597849 + 12 C 3.811309 4.320181 3.810409 2.526658 1.505025 + 13 H 4.292270 4.804876 4.294582 3.048673 2.151736 + 14 H 4.557418 4.831460 4.060099 2.689044 2.156819 + 15 H 4.062148 4.831093 4.554872 3.386287 2.156837 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144232 0.000000 + 8 H 3.855728 4.300924 0.000000 + 9 H 3.378132 4.943254 2.451481 0.000000 + 10 H 1.085868 2.450988 4.941552 4.282522 0.000000 + 11 S 4.076047 2.958041 2.857829 4.872035 4.930059 + 12 C 2.526324 4.669952 4.669856 2.730957 2.730122 + 13 H 3.044040 5.107775 5.112480 3.162165 3.153877 + 14 H 3.387797 5.492129 4.745177 2.487011 3.714019 + 15 H 2.691123 4.747138 5.489666 3.711759 2.490626 + 11 12 13 14 15 + 11 S 0.000000 + 12 C 6.102516 0.000000 + 13 H 6.555157 1.095316 0.000000 + 14 H 6.576366 1.092595 1.764561 0.000000 + 15 H 6.594175 1.092618 1.764519 1.772654 0.000000 + Stoichiometry C7H7S(1-) + Framework group C1[X(C7H7S)] + Deg. of freedom 39 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.320089 1.224493 -0.003672 + 2 6 0 -1.040048 0.030800 0.000511 + 3 6 0 -0.351571 -1.181746 -0.003679 + 4 6 0 1.037999 -1.192717 -0.010243 + 5 6 0 1.775041 -0.007571 -0.010764 + 6 6 0 1.069752 1.196460 -0.010409 + 7 1 0 -0.836161 2.178906 -0.005236 + 8 1 0 -0.894150 -2.121627 -0.005231 + 9 1 0 1.557180 -2.146316 -0.016671 + 10 1 0 1.614420 2.135823 -0.016973 + 11 16 0 -2.822774 -0.012725 0.006128 + 12 6 0 3.279718 -0.027355 0.014800 + 13 1 0 3.649387 -0.026644 1.045849 + 14 1 0 3.672709 -0.921599 -0.474739 + 15 1 0 3.696186 0.850874 -0.484282 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.5690091 0.9876233 0.8432656 + Standard basis: 6-311+G(d,p) (5D, 7F) + There are 234 symmetry adapted cartesian basis functions of A symmetry. + There are 226 symmetry adapted basis functions of A symmetry. + 226 basis functions, 358 primitive gaussians, 234 cartesian basis functions + 33 alpha electrons 33 beta electrons + nuclear repulsion energy 382.2220954606 Hartrees. + NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 382.2152551138 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 15. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 -0.320089 1.224493 -0.003672 + 2 C 2 1.8500 1.000 -1.040048 0.030800 0.000511 + 3 C 3 1.8500 1.000 -0.351571 -1.181746 -0.003679 + 4 C 4 1.8500 1.000 1.037999 -1.192717 -0.010243 + 5 C 5 1.8500 1.000 1.775041 -0.007571 -0.010764 + 6 C 6 1.8500 1.000 1.069752 1.196460 -0.010409 + 7 H 7 1.2000 1.000 -0.836161 2.178906 -0.005236 + 8 H 8 1.2000 1.000 -0.894150 -2.121627 -0.005231 + 9 H 9 1.2000 1.000 1.557180 -2.146316 -0.016671 + 10 H 10 1.2000 1.000 1.614420 2.135823 -0.016973 + 11 S 11 2.4900 1.000 -2.822774 -0.012725 0.006128 + 12 C 12 1.8500 1.000 3.279718 -0.027355 0.014800 + 13 H 13 1.2000 1.000 3.649387 -0.026644 1.045849 + 14 H 14 1.2000 1.000 3.672709 -0.921599 -0.474739 + 15 H 15 1.2000 1.000 3.696186 0.850874 -0.484282 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 382.2119040106 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 226 RedAO= T EigKep= 2.63D-06 NBF= 226 + NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 + ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 5663628. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 404. + Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 336 242. + Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 404. + Iteration 1 A^-1*A deviation from orthogonality is 3.96D-10 for 488 453. + Iteration 2 A*A^-1 deviation from unit magnitude is 2.89D-15 for 827. + Iteration 2 A*A^-1 deviation from orthogonality is 4.04D-15 for 433 404. + Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 57. + Iteration 2 A^-1*A deviation from orthogonality is 6.70D-16 for 902 839. + Error on total polarization charges = 0.04835 + SCF Done: E(RwB97XD) = -669.272046974 A.U. after 18 cycles + NFock= 18 Conv=0.62D-09 -V/T= 2.0026 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.10 + (included in total energy above) + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -88.91586 -10.29161 -10.27783 -10.27171 -10.27106 + Alpha occ. eigenvalues -- -10.26624 -10.26496 -10.26445 -7.95641 -5.90623 + Alpha occ. eigenvalues -- -5.89904 -5.89816 -0.95035 -0.86572 -0.83249 + Alpha occ. eigenvalues -- -0.78311 -0.70384 -0.68670 -0.64489 -0.55284 + Alpha occ. eigenvalues -- -0.53865 -0.51905 -0.49623 -0.49049 -0.45614 + Alpha occ. eigenvalues -- -0.44280 -0.44079 -0.40615 -0.37210 -0.33479 + Alpha occ. eigenvalues -- -0.32203 -0.25447 -0.23509 + Alpha virt. eigenvalues -- 0.06300 0.06517 0.06763 0.07783 0.08819 + Alpha virt. eigenvalues -- 0.09405 0.10832 0.10982 0.11132 0.11452 + Alpha virt. eigenvalues -- 0.12303 0.13405 0.14742 0.14830 0.15481 + Alpha virt. eigenvalues -- 0.16065 0.16471 0.19172 0.19892 0.20094 + Alpha virt. eigenvalues -- 0.20627 0.20756 0.21507 0.22748 0.23244 + Alpha virt. eigenvalues -- 0.23258 0.23987 0.25319 0.25927 0.26607 + Alpha virt. eigenvalues -- 0.26660 0.28255 0.28672 0.28739 0.28913 + Alpha virt. eigenvalues -- 0.30451 0.30526 0.31031 0.32096 0.33625 + Alpha virt. eigenvalues -- 0.34398 0.34641 0.35659 0.38601 0.38678 + Alpha virt. eigenvalues -- 0.40997 0.43049 0.43292 0.44712 0.47316 + Alpha virt. eigenvalues -- 0.49391 0.52479 0.55055 0.55469 0.59619 + Alpha virt. eigenvalues -- 0.60773 0.62495 0.63125 0.65229 0.65419 + Alpha virt. eigenvalues -- 0.67036 0.67054 0.70253 0.70671 0.71910 + Alpha virt. eigenvalues -- 0.72435 0.73972 0.74968 0.75733 0.77144 + Alpha virt. eigenvalues -- 0.78467 0.80186 0.81773 0.82837 0.83714 + Alpha virt. eigenvalues -- 0.87443 0.88897 0.93349 0.94299 0.95222 + Alpha virt. eigenvalues -- 0.95833 0.96111 0.96530 0.96912 0.97852 + Alpha virt. eigenvalues -- 1.01940 1.02551 1.04938 1.07643 1.08986 + Alpha virt. eigenvalues -- 1.10335 1.11240 1.16827 1.18099 1.18735 + Alpha virt. eigenvalues -- 1.19523 1.24059 1.28954 1.39937 1.40892 + Alpha virt. eigenvalues -- 1.46148 1.46442 1.50696 1.56999 1.58701 + Alpha virt. eigenvalues -- 1.62323 1.62622 1.66133 1.66361 1.67545 + Alpha virt. eigenvalues -- 1.70020 1.71139 1.73471 1.75686 1.77119 + Alpha virt. eigenvalues -- 1.78297 1.84789 1.85521 1.86876 1.87935 + Alpha virt. eigenvalues -- 1.90735 1.92963 1.97503 2.00017 2.02472 + Alpha virt. eigenvalues -- 2.02796 2.03986 2.05703 2.08207 2.08711 + Alpha virt. eigenvalues -- 2.11846 2.14961 2.17735 2.18875 2.20755 + Alpha virt. eigenvalues -- 2.27519 2.29780 2.32742 2.43094 2.45496 + Alpha virt. eigenvalues -- 2.46980 2.51738 2.51931 2.55165 2.61084 + Alpha virt. eigenvalues -- 2.65988 2.70248 2.71092 2.72245 2.74796 + Alpha virt. eigenvalues -- 2.78989 2.79767 2.82291 2.83785 2.86091 + Alpha virt. eigenvalues -- 2.87761 2.89008 2.92284 2.95395 3.00211 + Alpha virt. eigenvalues -- 3.00231 3.03603 3.05300 3.05911 3.21646 + Alpha virt. eigenvalues -- 3.25344 3.28694 3.35871 3.46818 3.54321 + Alpha virt. eigenvalues -- 3.61297 3.71392 3.77220 3.92156 3.92309 + Alpha virt. eigenvalues -- 3.94161 4.10247 4.25816 4.26272 4.44731 + Alpha virt. eigenvalues -- 4.96512 8.10772 17.54271 17.61976 17.71914 + Alpha virt. eigenvalues -- 23.69249 24.06545 24.11012 24.11445 24.22199 + Alpha virt. eigenvalues -- 24.25944 24.34616 189.35911 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 8.117791 -0.644040 -1.290635 -1.028272 0.391749 0.309514 + 2 C -0.644040 8.305070 -0.443846 0.138545 -0.969211 -0.126707 + 3 C -1.290635 -0.443846 8.259209 0.085444 0.467072 -1.224440 + 4 C -1.028272 0.138545 0.085444 7.532160 -0.574662 -0.095204 + 5 C 0.391749 -0.969211 0.467072 -0.574662 7.933703 -0.463539 + 6 C 0.309514 -0.126707 -1.224440 -0.095204 -0.463539 7.657242 + 7 H 0.383386 -0.019671 0.036228 -0.011175 0.024903 -0.049357 + 8 H 0.040899 -0.026746 0.363128 -0.032577 0.029531 -0.008317 + 9 H -0.005159 0.002789 -0.002058 0.367420 -0.030099 -0.003941 + 10 H -0.002256 0.004969 -0.004320 -0.004406 -0.032372 0.366851 + 11 S 0.319054 -1.368177 0.480040 0.068310 0.041664 0.106435 + 12 C -0.167100 0.071356 -0.250004 0.285482 -1.522725 0.236135 + 13 H -0.000951 -0.002654 -0.000697 -0.043083 0.122268 -0.045521 + 14 H 0.003108 0.000273 0.029096 0.170954 -0.161029 -0.120896 + 15 H 0.030539 0.000823 0.004343 -0.126930 -0.160851 0.176927 + 7 8 9 10 11 12 + 1 C 0.383386 0.040899 -0.005159 -0.002256 0.319054 -0.167100 + 2 C -0.019671 -0.026746 0.002789 0.004969 -1.368177 0.071356 + 3 C 0.036228 0.363128 -0.002058 -0.004320 0.480040 -0.250004 + 4 C -0.011175 -0.032577 0.367420 -0.004406 0.068310 0.285482 + 5 C 0.024903 0.029531 -0.030099 -0.032372 0.041664 -1.522725 + 6 C -0.049357 -0.008317 -0.003941 0.366851 0.106435 0.236135 + 7 H 0.481768 -0.000185 0.000034 -0.005605 -0.028979 0.010543 + 8 H -0.000185 0.485177 -0.005649 0.000031 -0.037294 0.010964 + 9 H 0.000034 -0.005649 0.478704 -0.000138 0.000220 0.026649 + 10 H -0.005605 0.000031 -0.000138 0.477849 0.000025 0.027484 + 11 S -0.028979 -0.037294 0.000220 0.000025 17.624276 -0.057442 + 12 C 0.010543 0.010964 0.026649 0.027484 -0.057442 6.750645 + 13 H 0.000004 0.000003 0.000250 0.000253 0.000068 0.331647 + 14 H 0.000007 -0.000008 0.000008 0.000271 -0.000019 0.447904 + 15 H -0.000004 0.000008 0.000273 -0.000033 -0.000012 0.444376 + 13 14 15 + 1 C -0.000951 0.003108 0.030539 + 2 C -0.002654 0.000273 0.000823 + 3 C -0.000697 0.029096 0.004343 + 4 C -0.043083 0.170954 -0.126930 + 5 C 0.122268 -0.161029 -0.160851 + 6 C -0.045521 -0.120896 0.176927 + 7 H 0.000004 0.000007 -0.000004 + 8 H 0.000003 -0.000008 0.000008 + 9 H 0.000250 0.000008 0.000273 + 10 H 0.000253 0.000271 -0.000033 + 11 S 0.000068 -0.000019 -0.000012 + 12 C 0.331647 0.447904 0.444376 + 13 H 0.494734 -0.024175 -0.024237 + 14 H -0.024175 0.514488 -0.026616 + 15 H -0.024237 -0.026616 0.514718 + Mulliken charges: + 1 + 1 C -0.457627 + 2 C 1.077226 + 3 C -0.508560 + 4 C -0.732006 + 5 C 0.903597 + 6 C -0.715181 + 7 H 0.178102 + 8 H 0.181037 + 9 H 0.170696 + 10 H 0.171399 + 11 S -1.148169 + 12 C -0.645913 + 13 H 0.192091 + 14 H 0.166633 + 15 H 0.166677 + Sum of Mulliken charges = -1.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.279525 + 2 C 1.077226 + 3 C -0.327523 + 4 C -0.561310 + 5 C 0.903597 + 6 C -0.543782 + 11 S -1.148169 + 12 C -0.120513 + Electronic spatial extent (au): = 1357.0030 + Charge= -1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 13.0789 Y= -0.0255 Z= 0.0256 Tot= 13.0789 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -93.7167 YY= -56.9123 ZZ= -64.6892 + XY= 0.1441 XZ= 0.1742 YZ= -0.0010 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -21.9440 YY= 14.8605 ZZ= 7.0835 + XY= 0.1441 XZ= 0.1742 YZ= -0.0010 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 144.7906 YYY= 0.0621 ZZZ= 0.8384 XYY= 18.9517 + XXY= -0.6455 XXZ= -0.0163 XZZ= 14.9894 YZZ= -0.0737 + YYZ= -0.7769 XYZ= -0.0104 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1913.5906 YYYY= -322.5225 ZZZZ= -98.4785 XXXY= 3.7576 + XXXZ= 0.4815 YYYX= 0.1268 YYYZ= 0.0866 ZZZX= 3.2288 + ZZZY= 0.0000 XXYY= -340.1847 XXZZ= -309.9780 YYZZ= -82.5424 + XXYZ= -0.0705 YYXZ= -2.5401 ZZXY= -0.0259 + N-N= 3.822119040106D+02 E-N=-2.352357792395D+03 KE= 6.675303099506D+02 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.007864164 0.000493436 0.000011570 + 2 6 -0.028114038 -0.005083831 0.000130887 + 3 6 0.014178085 -0.000458317 -0.000000911 + 4 6 -0.000159356 -0.001633876 0.000040567 + 5 6 0.001849499 0.000583279 -0.000719079 + 6 6 0.000583769 0.001006093 0.000029188 + 7 1 -0.001053352 -0.000800320 -0.000019881 + 8 1 -0.000738316 0.001342886 -0.000016482 + 9 1 0.001384860 -0.000586500 -0.000022156 + 10 1 0.001225206 0.000530413 -0.000019689 + 11 16 0.000872231 0.004564874 0.000020826 + 12 6 -0.000003230 0.000052869 0.000785610 + 13 1 0.001016775 -0.000009258 0.000147381 + 14 1 0.000532160 -0.000101321 -0.000190935 + 15 1 0.000561544 0.000099574 -0.000176895 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028114038 RMS 0.004988904 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.013659728 RMS 0.003065400 + Search for a local minimum. + Step number 1 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00699 0.01552 0.02153 0.02166 0.02177 + Eigenvalues --- 0.02179 0.02189 0.02190 0.02200 0.02202 + Eigenvalues --- 0.07121 0.07243 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 + Eigenvalues --- 0.22965 0.23999 0.24994 0.25000 0.27480 + Eigenvalues --- 0.31856 0.34205 0.34512 0.34514 0.35295 + Eigenvalues --- 0.35304 0.35367 0.35396 0.42455 0.42591 + Eigenvalues --- 0.46466 0.46485 0.46828 0.47341 + RFO step: Lambda=-2.31847655D-03 EMin= 6.99480961D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.01793397 RMS(Int)= 0.00021571 + Iteration 2 RMS(Cart)= 0.00026314 RMS(Int)= 0.00004642 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004642 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63430 0.00719 0.00000 0.01584 0.01592 2.65022 + R2 2.62698 0.00367 0.00000 0.00761 0.00762 2.63460 + R3 2.05036 -0.00018 0.00000 -0.00051 -0.00051 2.04985 + R4 2.63499 0.01000 0.00000 0.02195 0.02202 2.65701 + R5 3.36989 -0.00106 0.00000 -0.00382 -0.00382 3.36606 + R6 2.62602 0.00329 0.00000 0.00702 0.00701 2.63303 + R7 2.05083 -0.00082 0.00000 -0.00229 -0.00229 2.04854 + R8 2.63737 0.00075 0.00000 0.00113 0.00105 2.63842 + R9 2.05185 0.00119 0.00000 0.00336 0.00336 2.05520 + R10 2.63691 0.00011 0.00000 -0.00035 -0.00043 2.63649 + R11 2.84408 0.00212 0.00000 0.00660 0.00660 2.85068 + R12 2.05199 0.00106 0.00000 0.00298 0.00298 2.05498 + R13 2.06985 0.00048 0.00000 0.00141 0.00141 2.07125 + R14 2.06470 0.00036 0.00000 0.00105 0.00105 2.06575 + R15 2.06475 0.00037 0.00000 0.00106 0.00106 2.06581 + A1 2.09336 0.00606 0.00000 0.02680 0.02689 2.12025 + A2 2.10318 -0.00438 0.00000 -0.02168 -0.02173 2.08145 + A3 2.08664 -0.00169 0.00000 -0.00512 -0.00516 2.08148 + A4 2.08245 -0.01208 0.00000 -0.04696 -0.04679 2.03566 + A5 2.13793 -0.00158 0.00000 -0.00673 -0.00681 2.13112 + A6 2.06279 0.01366 0.00000 0.05369 0.05360 2.11640 + A7 2.09510 0.00578 0.00000 0.02618 0.02624 2.12134 + A8 2.10164 -0.00422 0.00000 -0.02128 -0.02131 2.08033 + A9 2.08644 -0.00156 0.00000 -0.00490 -0.00493 2.08150 + A10 2.11926 0.00092 0.00000 0.00202 0.00193 2.12119 + A11 2.07728 0.00048 0.00000 0.00478 0.00483 2.08210 + A12 2.08665 -0.00140 0.00000 -0.00681 -0.00676 2.07989 + A13 2.05533 -0.00193 0.00000 -0.01088 -0.01105 2.04428 + A14 2.11392 0.00099 0.00000 0.00549 0.00557 2.11949 + A15 2.11375 0.00095 0.00000 0.00533 0.00541 2.11915 + A16 2.12085 0.00125 0.00000 0.00284 0.00277 2.12362 + A17 2.07610 0.00021 0.00000 0.00371 0.00374 2.07984 + A18 2.08623 -0.00146 0.00000 -0.00655 -0.00651 2.07972 + A19 1.93200 0.00119 0.00000 0.00810 0.00809 1.94009 + A20 1.94202 0.00025 0.00000 0.00113 0.00112 1.94314 + A21 1.94202 0.00031 0.00000 0.00155 0.00154 1.94356 + A22 1.87643 -0.00064 0.00000 -0.00330 -0.00331 1.87312 + A23 1.87634 -0.00065 0.00000 -0.00325 -0.00326 1.87308 + A24 1.89242 -0.00055 0.00000 -0.00477 -0.00477 1.88765 + D1 -0.00127 -0.00001 0.00000 -0.00017 -0.00017 -0.00144 + D2 -3.13955 -0.00002 0.00000 -0.00050 -0.00050 -3.14005 + D3 3.13656 -0.00000 0.00000 -0.00016 -0.00016 3.13640 + D4 -0.00173 -0.00002 0.00000 -0.00049 -0.00049 -0.00222 + D5 -0.00200 0.00000 0.00000 0.00032 0.00032 -0.00169 + D6 3.13804 0.00001 0.00000 0.00075 0.00075 3.13878 + D7 -3.13986 0.00000 0.00000 0.00034 0.00034 -3.13952 + D8 0.00018 0.00002 0.00000 0.00077 0.00077 0.00095 + D9 0.00141 0.00001 0.00000 0.00005 0.00005 0.00146 + D10 -3.13657 0.00001 0.00000 0.00018 0.00018 -3.13639 + D11 3.13984 -0.00000 0.00000 0.00026 0.00027 3.14010 + D12 0.00186 -0.00000 0.00000 0.00039 0.00039 0.00225 + D13 0.00171 0.00000 0.00000 -0.00008 -0.00008 0.00163 + D14 -3.13818 -0.00001 0.00000 -0.00062 -0.00062 -3.13881 + D15 3.13972 -0.00001 0.00000 -0.00024 -0.00024 3.13948 + D16 -0.00017 -0.00002 0.00000 -0.00078 -0.00078 -0.00096 + D17 -0.00482 -0.00001 0.00000 0.00020 0.00020 -0.00463 + D18 3.11622 -0.00007 0.00000 -0.00364 -0.00363 3.11259 + D19 3.13506 0.00000 0.00000 0.00076 0.00076 3.13581 + D20 -0.02709 -0.00005 0.00000 -0.00308 -0.00307 -0.03016 + D21 0.00497 0.00001 0.00000 -0.00033 -0.00032 0.00466 + D22 -3.13506 -0.00000 0.00000 -0.00077 -0.00076 -3.13581 + D23 -3.11607 0.00007 0.00000 0.00352 0.00351 -3.11256 + D24 0.02709 0.00005 0.00000 0.00307 0.00307 0.03015 + D25 -1.56554 0.00006 0.00000 0.00305 0.00306 -1.56248 + D26 0.51990 0.00020 0.00000 0.00499 0.00501 0.52490 + D27 2.63232 -0.00011 0.00000 0.00076 0.00077 2.63309 + D28 1.55481 -0.00003 0.00000 -0.00112 -0.00113 1.55368 + D29 -2.64294 0.00012 0.00000 0.00083 0.00082 -2.64211 + D30 -0.53051 -0.00020 0.00000 -0.00340 -0.00342 -0.53393 + Item Value Threshold Converged? + Maximum Force 0.013660 0.000450 NO + RMS Force 0.003065 0.000300 NO + Maximum Displacement 0.080101 0.001800 NO + RMS Displacement 0.017884 0.001200 NO + Predicted change in Energy=-1.169165D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.300331 1.183867 -0.004265 + 2 6 0 -1.029983 -0.013801 0.000685 + 3 6 0 -0.284630 -1.206004 -0.004044 + 4 6 0 1.108641 -1.194585 -0.011454 + 5 6 0 1.829111 0.001354 -0.012582 + 6 6 0 1.093815 1.187032 -0.011707 + 7 1 0 -0.832681 2.128988 -0.005819 + 8 1 0 -0.806746 -2.156022 -0.005411 + 9 1 0 1.648538 -2.138659 -0.017575 + 10 1 0 1.621592 2.137796 -0.018029 + 11 16 0 -2.811057 -0.037208 0.007883 + 12 6 0 3.337309 0.011337 0.016719 + 13 1 0 3.712973 0.018434 1.046366 + 14 1 0 3.750477 -0.873579 -0.474395 + 15 1 0 3.739354 0.896874 -0.482500 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.402435 0.000000 + 3 C 2.389923 1.406031 0.000000 + 4 C 2.764469 2.442971 1.393337 0.000000 + 5 C 2.435761 2.859164 2.434273 1.396191 0.000000 + 6 C 1.394169 2.439809 2.761665 2.381663 1.395168 + 7 H 1.084736 2.151864 3.379725 3.849013 3.407639 + 8 H 3.378064 2.153829 1.084039 2.143153 3.406180 + 9 H 3.851941 3.419039 2.146431 1.087567 2.147624 + 10 H 2.145684 3.414757 3.849010 3.371635 2.146503 + 11 S 2.791937 1.781243 2.783714 4.087044 4.640373 + 12 C 3.822001 4.367393 3.821098 2.534167 1.508516 + 13 H 4.309139 4.856966 4.310851 3.061526 2.161157 + 14 H 4.567620 4.880340 4.076006 2.701232 2.161118 + 15 H 4.078006 4.879484 4.565464 3.393632 2.161437 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.144458 0.000000 + 8 H 3.845540 4.285088 0.000000 + 9 H 3.371643 4.936537 2.455376 0.000000 + 10 H 1.087446 2.454319 4.932935 4.276540 0.000000 + 11 S 4.092331 2.933695 2.916644 4.929983 4.937579 + 12 C 2.533048 4.676940 4.676657 2.734155 2.732530 + 13 H 3.056981 5.120987 5.124681 3.169687 3.162042 + 14 H 3.393826 5.499119 4.757403 2.495448 3.716020 + 15 H 2.702724 4.759079 5.496800 3.715122 2.498106 + 11 12 13 14 15 + 11 S 0.000000 + 12 C 6.148563 0.000000 + 13 H 6.606399 1.096060 0.000000 + 14 H 6.632182 1.093150 1.763465 0.000000 + 15 H 6.634822 1.093178 1.763459 1.770507 0.000000 + Stoichiometry C7H7S(1-) + Framework group C1[X(C7H7S)] + Deg. of freedom 39 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.327294 1.198336 -0.004315 + 2 6 0 -1.066582 0.006591 0.000367 + 3 6 0 -0.330869 -1.191585 -0.004379 + 4 6 0 1.062450 -1.191403 -0.011551 + 5 6 0 1.792542 -0.001313 -0.012412 + 6 6 0 1.066834 1.190257 -0.011519 + 7 1 0 -0.852002 2.147720 -0.005845 + 8 1 0 -0.860631 -2.137360 -0.005949 + 9 1 0 1.594715 -2.139800 -0.017694 + 10 1 0 1.602263 2.136733 -0.017638 + 11 16 0 -2.847789 -0.002450 0.007259 + 12 6 0 3.300767 -0.003500 0.017146 + 13 1 0 3.676300 0.000444 1.046858 + 14 1 0 3.706868 -0.891661 -0.474005 + 15 1 0 3.710027 0.878826 -0.481899 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.6196959 0.9712487 0.8324245 + Standard basis: 6-311+G(d,p) (5D, 7F) + There are 234 symmetry adapted cartesian basis functions of A symmetry. + There are 226 symmetry adapted basis functions of A symmetry. + 226 basis functions, 358 primitive gaussians, 234 cartesian basis functions + 33 alpha electrons 33 beta electrons + nuclear repulsion energy 380.7487306560 Hartrees. + NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 380.7418997751 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 15. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 -0.327294 1.198336 -0.004315 + 2 C 2 1.8500 1.000 -1.066582 0.006591 0.000367 + 3 C 3 1.8500 1.000 -0.330869 -1.191585 -0.004379 + 4 C 4 1.8500 1.000 1.062450 -1.191403 -0.011551 + 5 C 5 1.8500 1.000 1.792542 -0.001313 -0.012412 + 6 C 6 1.8500 1.000 1.066834 1.190257 -0.011519 + 7 H 7 1.2000 1.000 -0.852002 2.147720 -0.005845 + 8 H 8 1.2000 1.000 -0.860631 -2.137360 -0.005949 + 9 H 9 1.2000 1.000 1.594715 -2.139800 -0.017694 + 10 H 10 1.2000 1.000 1.602263 2.136733 -0.017638 + 11 S 11 2.4900 1.000 -2.847789 -0.002450 0.007259 + 12 C 12 1.8500 1.000 3.300767 -0.003500 0.017146 + 13 H 13 1.2000 1.000 3.676300 0.000444 1.046858 + 14 H 14 1.2000 1.000 3.706868 -0.891661 -0.474005 + 15 H 15 1.2000 1.000 3.710027 0.878826 -0.481899 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 380.7385616918 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 226 RedAO= T EigKep= 2.61D-06 NBF= 226 + NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999998 0.000009 -0.000038 -0.001875 Ang= 0.21 deg. + ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 5638923. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 402. + Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1368 1228. + Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 402. + Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1366 296. + Error on total polarization charges = 0.04829 + SCF Done: E(RwB97XD) = -669.273329098 A.U. after 15 cycles + NFock= 15 Conv=0.73D-08 -V/T= 2.0027 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.09 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.004500557 0.000540997 -0.000055959 + 2 6 -0.008392115 -0.002855811 0.000057486 + 3 6 0.004503298 0.001385615 -0.000049041 + 4 6 -0.001846990 -0.000463057 0.000018627 + 5 6 0.001059294 -0.000071892 0.000104512 + 6 6 -0.001803965 0.000981170 0.000004209 + 7 1 -0.000306661 0.000505077 -0.000007587 + 8 1 -0.000562434 -0.000813324 -0.000007897 + 9 1 -0.000445419 -0.000094789 0.000000239 + 10 1 -0.000321568 0.000137313 0.000000075 + 11 16 0.004570826 0.000801216 0.000000354 + 12 6 -0.000857152 -0.000040290 0.000160062 + 13 1 -0.000072786 -0.000007544 -0.000062331 + 14 1 0.000001977 -0.000069170 -0.000086458 + 15 1 -0.000026863 0.000064489 -0.000076290 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008392115 RMS 0.001851762 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004580929 RMS 0.000838950 + Search for a local minimum. + Step number 2 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 + DE= -1.28D-03 DEPred=-1.17D-03 R= 1.10D+00 + TightC=F SS= 1.41D+00 RLast= 9.47D-02 DXNew= 5.0454D-01 2.8403D-01 + Trust test= 1.10D+00 RLast= 9.47D-02 DXMaxT set to 3.00D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00699 0.01547 0.02153 0.02166 0.02177 + Eigenvalues --- 0.02179 0.02190 0.02191 0.02200 0.02203 + Eigenvalues --- 0.07105 0.07177 0.15837 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16198 0.18875 + Eigenvalues --- 0.22030 0.23335 0.24696 0.24992 0.29244 + Eigenvalues --- 0.32246 0.34212 0.34510 0.34514 0.35289 + Eigenvalues --- 0.35303 0.35389 0.35634 0.42047 0.42489 + Eigenvalues --- 0.45655 0.46489 0.46893 0.50601 + RFO step: Lambda=-1.62889197D-04 EMin= 6.99471494D-03 + Quartic linear search produced a step of 0.13236. + Iteration 1 RMS(Cart)= 0.00351201 RMS(Int)= 0.00001684 + Iteration 2 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000874 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000874 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65022 0.00242 0.00211 0.00501 0.00713 2.65735 + R2 2.63460 -0.00218 0.00101 -0.00560 -0.00459 2.63001 + R3 2.04985 0.00059 -0.00007 0.00192 0.00185 2.05171 + R4 2.65701 0.00057 0.00292 0.00008 0.00301 2.66002 + R5 3.36606 -0.00458 -0.00051 -0.01863 -0.01914 3.34692 + R6 2.63303 -0.00214 0.00093 -0.00561 -0.00468 2.62834 + R7 2.04854 0.00098 -0.00030 0.00329 0.00298 2.05152 + R8 2.63842 0.00046 0.00014 0.00094 0.00106 2.63948 + R9 2.05520 -0.00014 0.00044 -0.00065 -0.00020 2.05500 + R10 2.63649 0.00045 -0.00006 0.00109 0.00102 2.63751 + R11 2.85068 -0.00096 0.00087 -0.00380 -0.00292 2.84776 + R12 2.05498 -0.00004 0.00039 -0.00030 0.00010 2.05507 + R13 2.07125 -0.00008 0.00019 -0.00035 -0.00017 2.07109 + R14 2.06575 0.00009 0.00014 0.00024 0.00038 2.06614 + R15 2.06581 0.00008 0.00014 0.00019 0.00033 2.06613 + A1 2.12025 0.00089 0.00356 0.00317 0.00675 2.12700 + A2 2.08145 -0.00046 -0.00288 -0.00125 -0.00413 2.07732 + A3 2.08148 -0.00042 -0.00068 -0.00193 -0.00262 2.07886 + A4 2.03566 -0.00150 -0.00619 -0.00388 -0.01004 2.02562 + A5 2.13112 -0.00050 -0.00090 -0.00189 -0.00281 2.12831 + A6 2.11640 0.00199 0.00710 0.00577 0.01285 2.12925 + A7 2.12134 0.00074 0.00347 0.00197 0.00546 2.12681 + A8 2.08033 -0.00047 -0.00282 -0.00124 -0.00406 2.07627 + A9 2.08150 -0.00027 -0.00065 -0.00074 -0.00140 2.08010 + A10 2.12119 0.00020 0.00026 0.00035 0.00059 2.12178 + A11 2.08210 -0.00054 0.00064 -0.00366 -0.00301 2.07909 + A12 2.07989 0.00035 -0.00089 0.00331 0.00243 2.08231 + A13 2.04428 0.00003 -0.00146 0.00042 -0.00107 2.04321 + A14 2.11949 -0.00006 0.00074 -0.00039 0.00036 2.11985 + A15 2.11915 0.00003 0.00072 0.00001 0.00074 2.11989 + A16 2.12362 -0.00036 0.00037 -0.00205 -0.00169 2.12193 + A17 2.07984 -0.00018 0.00050 -0.00181 -0.00130 2.07854 + A18 2.07972 0.00054 -0.00086 0.00385 0.00300 2.08272 + A19 1.94009 -0.00004 0.00107 -0.00061 0.00045 1.94055 + A20 1.94314 -0.00003 0.00015 -0.00033 -0.00018 1.94296 + A21 1.94356 -0.00007 0.00020 -0.00068 -0.00047 1.94308 + A22 1.87312 0.00006 -0.00044 0.00073 0.00029 1.87341 + A23 1.87308 0.00007 -0.00043 0.00075 0.00032 1.87340 + A24 1.88765 0.00003 -0.00063 0.00025 -0.00038 1.88727 + D1 -0.00144 -0.00001 -0.00002 -0.00079 -0.00081 -0.00225 + D2 -3.14005 -0.00001 -0.00007 -0.00061 -0.00067 -3.14073 + D3 3.13640 -0.00001 -0.00002 -0.00059 -0.00061 3.13579 + D4 -0.00222 -0.00001 -0.00006 -0.00040 -0.00047 -0.00268 + D5 -0.00169 0.00001 0.00004 0.00029 0.00033 -0.00135 + D6 3.13878 -0.00000 0.00010 -0.00015 -0.00004 3.13874 + D7 -3.13952 0.00000 0.00005 0.00008 0.00013 -3.13939 + D8 0.00095 -0.00001 0.00010 -0.00035 -0.00025 0.00070 + D9 0.00146 0.00001 0.00001 0.00077 0.00077 0.00223 + D10 -3.13639 0.00001 0.00002 0.00062 0.00064 -3.13575 + D11 3.14010 0.00001 0.00004 0.00057 0.00060 3.14071 + D12 0.00225 0.00001 0.00005 0.00042 0.00047 0.00272 + D13 0.00163 -0.00001 -0.00001 -0.00023 -0.00025 0.00139 + D14 -3.13881 0.00000 -0.00008 0.00019 0.00011 -3.13870 + D15 3.13948 -0.00000 -0.00003 -0.00009 -0.00012 3.13936 + D16 -0.00096 0.00000 -0.00010 0.00034 0.00023 -0.00072 + D17 -0.00463 -0.00000 0.00003 -0.00031 -0.00028 -0.00491 + D18 3.11259 0.00002 -0.00048 0.00160 0.00112 3.11371 + D19 3.13581 -0.00001 0.00010 -0.00074 -0.00064 3.13518 + D20 -0.03016 0.00001 -0.00041 0.00117 0.00077 -0.02939 + D21 0.00466 0.00000 -0.00004 0.00028 0.00024 0.00489 + D22 -3.13581 0.00001 -0.00010 0.00071 0.00061 -3.13520 + D23 -3.11256 -0.00002 0.00046 -0.00163 -0.00116 -3.11373 + D24 0.03015 -0.00002 0.00041 -0.00119 -0.00079 0.02937 + D25 -1.56248 -0.00001 0.00040 -0.00029 0.00012 -1.56237 + D26 0.52490 0.00001 0.00066 -0.00000 0.00066 0.52557 + D27 2.63309 -0.00003 0.00010 -0.00038 -0.00028 2.63281 + D28 1.55368 0.00001 -0.00015 0.00171 0.00156 1.55524 + D29 -2.64211 0.00004 0.00011 0.00200 0.00211 -2.64001 + D30 -0.53393 0.00000 -0.00045 0.00162 0.00117 -0.53276 + Item Value Threshold Converged? + Maximum Force 0.004581 0.000450 NO + RMS Force 0.000839 0.000300 NO + Maximum Displacement 0.017549 0.001800 NO + RMS Displacement 0.003505 0.001200 NO + Predicted change in Energy=-9.786880D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.298371 1.180569 -0.004585 + 2 6 0 -1.035105 -0.017187 0.000682 + 3 6 0 -0.282037 -1.206418 -0.004094 + 4 6 0 1.108757 -1.194594 -0.010831 + 5 6 0 1.829854 0.001624 -0.011552 + 6 6 0 1.093337 1.187181 -0.011307 + 7 1 0 -0.831071 2.126616 -0.006742 + 8 1 0 -0.803293 -2.158707 -0.005888 + 9 1 0 1.646043 -2.140032 -0.017078 + 10 1 0 1.617537 2.139979 -0.017910 + 11 16 0 -2.806171 -0.027922 0.007936 + 12 6 0 3.336519 0.011695 0.016978 + 13 1 0 3.713132 0.018055 1.046190 + 14 1 0 3.749414 -0.872776 -0.475616 + 15 1 0 3.737836 0.897738 -0.482309 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.406209 0.000000 + 3 C 2.387042 1.407623 0.000000 + 4 C 2.760697 2.445928 1.390860 0.000000 + 5 C 2.432961 2.865047 2.433003 1.396753 0.000000 + 6 C 1.391740 2.445590 2.760620 2.381826 1.395709 + 7 H 1.085716 2.153503 3.377952 3.846217 3.405309 + 8 H 3.377234 2.154040 1.085618 2.141372 3.405954 + 9 H 3.848024 3.419845 2.142264 1.087460 2.149537 + 10 H 2.142743 3.419097 3.847979 3.373172 2.148879 + 11 S 2.783823 1.771114 2.785723 4.085112 4.636160 + 12 C 3.818266 4.371750 3.818140 2.533542 1.506969 + 13 H 4.306707 4.862106 4.308572 3.061140 2.160052 + 14 H 4.563186 4.883699 4.072622 2.700493 2.159779 + 15 H 4.074209 4.883782 4.562405 3.392964 2.159867 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.141472 0.000000 + 8 H 3.846063 4.285413 0.000000 + 9 H 3.372813 4.933607 2.449433 0.000000 + 10 H 1.087498 2.448670 4.933484 4.280106 0.000000 + 11 S 4.084484 2.922887 2.924373 4.927865 4.926424 + 12 C 2.532673 4.673570 4.674314 2.736567 2.736003 + 13 H 3.057529 5.119030 5.122817 3.171866 3.166448 + 14 H 3.393192 5.495183 4.754094 2.498072 3.719018 + 15 H 2.701665 4.755124 5.494605 3.717538 2.500899 + 11 12 13 14 15 + 11 S 0.000000 + 12 C 6.142825 0.000000 + 13 H 6.601621 1.095972 0.000000 + 14 H 6.627466 1.093353 1.763743 0.000000 + 15 H 6.627308 1.093350 1.763735 1.770565 0.000000 + Stoichiometry C7H7S(1-) + Framework group C1[X(C7H7S)] + Deg. of freedom 39 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.328441 1.192822 -0.004681 + 2 6 0 -1.072799 -0.000213 0.000279 + 3 6 0 -0.327329 -1.194221 -0.004659 + 4 6 0 1.063512 -1.191266 -0.011259 + 5 6 0 1.792223 0.000330 -0.011675 + 6 6 0 1.063282 1.190560 -0.011267 + 7 1 0 -0.855096 2.142247 -0.006702 + 8 1 0 -0.854648 -2.143166 -0.006692 + 9 1 0 1.594758 -2.140109 -0.017641 + 10 1 0 1.593548 2.139997 -0.017631 + 11 16 0 -2.843898 0.000347 0.007360 + 12 6 0 3.298919 0.000787 0.017003 + 13 1 0 3.675464 0.004542 1.046253 + 14 1 0 3.706214 -0.886203 -0.475726 + 15 1 0 3.705927 0.884351 -0.482070 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.6235591 0.9728626 0.8336954 + Standard basis: 6-311+G(d,p) (5D, 7F) + There are 234 symmetry adapted cartesian basis functions of A symmetry. + There are 226 symmetry adapted basis functions of A symmetry. + 226 basis functions, 358 primitive gaussians, 234 cartesian basis functions + 33 alpha electrons 33 beta electrons + nuclear repulsion energy 381.0098098223 Hartrees. + NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 381.0029769336 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 15. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 -0.328441 1.192822 -0.004681 + 2 C 2 1.8500 1.000 -1.072799 -0.000213 0.000279 + 3 C 3 1.8500 1.000 -0.327329 -1.194221 -0.004659 + 4 C 4 1.8500 1.000 1.063512 -1.191266 -0.011259 + 5 C 5 1.8500 1.000 1.792223 0.000330 -0.011675 + 6 C 6 1.8500 1.000 1.063282 1.190560 -0.011267 + 7 H 7 1.2000 1.000 -0.855096 2.142247 -0.006702 + 8 H 8 1.2000 1.000 -0.854648 -2.143166 -0.006692 + 9 H 9 1.2000 1.000 1.594758 -2.140109 -0.017641 + 10 H 10 1.2000 1.000 1.593548 2.139997 -0.017631 + 11 S 11 2.4900 1.000 -2.843898 0.000347 0.007360 + 12 C 12 1.8500 1.000 3.298919 0.000787 0.017003 + 13 H 13 1.2000 1.000 3.675464 0.004542 1.046253 + 14 H 14 1.2000 1.000 3.706214 -0.886203 -0.475726 + 15 H 15 1.2000 1.000 3.705927 0.884351 -0.482070 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 380.9996386935 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 226 RedAO= T EigKep= 2.59D-06 NBF= 226 + NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000002 -0.000007 -0.000320 Ang= -0.04 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 5622483. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1343. + Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1362 250. + Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1343. + Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1368 1066. + Error on total polarization charges = 0.04825 + SCF Done: E(RwB97XD) = -669.273442388 A.U. after 14 cycles + NFock= 14 Conv=0.63D-08 -V/T= 2.0027 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.09 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000868774 0.000470980 0.000003880 + 2 6 -0.001407756 -0.000527355 -0.000002240 + 3 6 -0.000068835 0.000270972 0.000005818 + 4 6 0.000049578 0.000343801 0.000003869 + 5 6 0.000351342 -0.000405778 0.000004054 + 6 6 -0.000601400 0.000092303 -0.000002594 + 7 1 -0.000098802 0.000050729 -0.000001513 + 8 1 -0.000059918 -0.000149754 -0.000001203 + 9 1 -0.000118441 0.000021543 0.000001755 + 10 1 -0.000112688 -0.000050085 0.000001467 + 11 16 0.001249608 -0.000087679 0.000005819 + 12 6 -0.000116288 -0.000040271 -0.000032670 + 13 1 0.000021239 -0.000000451 -0.000008835 + 14 1 0.000024944 0.000019620 0.000010572 + 15 1 0.000018642 -0.000008576 0.000011824 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001407756 RMS 0.000357442 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001249031 RMS 0.000189724 + Search for a local minimum. + Step number 3 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -1.13D-04 DEPred=-9.79D-05 R= 1.16D+00 + TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 5.0454D-01 9.1623D-02 + Trust test= 1.16D+00 RLast= 3.05D-02 DXMaxT set to 3.00D-01 + ITU= 1 1 0 + Eigenvalues --- 0.00699 0.01546 0.02153 0.02165 0.02177 + Eigenvalues --- 0.02180 0.02190 0.02191 0.02200 0.02203 + Eigenvalues --- 0.07111 0.07174 0.15186 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16013 0.16201 0.17496 + Eigenvalues --- 0.22027 0.23335 0.24978 0.25035 0.28662 + Eigenvalues --- 0.32173 0.34212 0.34512 0.34515 0.35300 + Eigenvalues --- 0.35321 0.35390 0.35507 0.41962 0.42646 + Eigenvalues --- 0.45482 0.46507 0.47377 0.49990 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 + RFO step: Lambda=-1.01356853D-05. + DidBck=F Rises=F RFO-DIIS coefs: 1.18018 -0.18018 + Iteration 1 RMS(Cart)= 0.00077914 RMS(Int)= 0.00000058 + Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000053 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65735 0.00050 0.00128 0.00042 0.00171 2.65906 + R2 2.63001 -0.00043 -0.00083 -0.00019 -0.00102 2.62899 + R3 2.05171 0.00009 0.00033 0.00001 0.00034 2.05205 + R4 2.66002 -0.00029 0.00054 -0.00083 -0.00029 2.65974 + R5 3.34692 -0.00125 -0.00345 -0.00234 -0.00578 3.34114 + R6 2.62834 -0.00005 -0.00084 0.00070 -0.00014 2.62820 + R7 2.05152 0.00016 0.00054 0.00002 0.00056 2.05208 + R8 2.63948 -0.00021 0.00019 -0.00069 -0.00049 2.63899 + R9 2.05500 -0.00008 -0.00004 -0.00016 -0.00020 2.05480 + R10 2.63751 0.00030 0.00018 0.00059 0.00077 2.63828 + R11 2.84776 -0.00005 -0.00053 0.00038 -0.00015 2.84761 + R12 2.05507 -0.00010 0.00002 -0.00029 -0.00027 2.05481 + R13 2.07109 0.00000 -0.00003 0.00005 0.00002 2.07111 + R14 2.06614 -0.00001 0.00007 -0.00008 -0.00001 2.06612 + R15 2.06613 -0.00001 0.00006 -0.00006 0.00000 2.06614 + A1 2.12700 -0.00005 0.00122 -0.00078 0.00044 2.12744 + A2 2.07732 -0.00004 -0.00074 -0.00009 -0.00083 2.07649 + A3 2.07886 0.00009 -0.00047 0.00087 0.00039 2.07925 + A4 2.02562 -0.00006 -0.00181 0.00052 -0.00128 2.02434 + A5 2.12831 0.00019 -0.00051 0.00118 0.00067 2.12898 + A6 2.12925 -0.00013 0.00231 -0.00170 0.00061 2.12986 + A7 2.12681 0.00002 0.00098 -0.00040 0.00059 2.12740 + A8 2.07627 0.00001 -0.00073 0.00041 -0.00033 2.07594 + A9 2.08010 -0.00003 -0.00025 -0.00001 -0.00026 2.07984 + A10 2.12178 0.00017 0.00011 0.00068 0.00079 2.12257 + A11 2.07909 -0.00018 -0.00054 -0.00050 -0.00105 2.07804 + A12 2.08231 0.00001 0.00044 -0.00018 0.00026 2.08257 + A13 2.04321 -0.00017 -0.00019 -0.00090 -0.00110 2.04212 + A14 2.11985 0.00005 0.00006 0.00033 0.00039 2.12024 + A15 2.11989 0.00012 0.00013 0.00057 0.00070 2.12059 + A16 2.12193 0.00010 -0.00031 0.00087 0.00056 2.12250 + A17 2.07854 -0.00013 -0.00023 -0.00057 -0.00080 2.07774 + A18 2.08272 0.00003 0.00054 -0.00031 0.00023 2.08295 + A19 1.94055 0.00001 0.00008 0.00015 0.00023 1.94078 + A20 1.94296 0.00004 -0.00003 0.00035 0.00032 1.94327 + A21 1.94308 0.00002 -0.00009 0.00025 0.00017 1.94325 + A22 1.87341 -0.00003 0.00005 -0.00031 -0.00025 1.87315 + A23 1.87340 -0.00003 0.00006 -0.00034 -0.00028 1.87312 + A24 1.88727 -0.00003 -0.00007 -0.00016 -0.00023 1.88704 + D1 -0.00225 0.00000 -0.00015 0.00017 0.00002 -0.00223 + D2 -3.14073 -0.00000 -0.00012 -0.00012 -0.00024 -3.14096 + D3 3.13579 -0.00000 -0.00011 0.00009 -0.00002 3.13577 + D4 -0.00268 -0.00000 -0.00008 -0.00020 -0.00028 -0.00297 + D5 -0.00135 -0.00000 0.00006 -0.00008 -0.00002 -0.00138 + D6 3.13874 0.00000 -0.00001 0.00005 0.00004 3.13878 + D7 -3.13939 0.00000 0.00002 0.00000 0.00003 -3.13937 + D8 0.00070 0.00000 -0.00004 0.00014 0.00009 0.00079 + D9 0.00223 0.00000 0.00014 -0.00014 0.00000 0.00224 + D10 -3.13575 0.00000 0.00012 -0.00012 -0.00000 -3.13575 + D11 3.14071 0.00000 0.00011 0.00016 0.00026 3.14097 + D12 0.00272 0.00000 0.00008 0.00018 0.00026 0.00298 + D13 0.00139 0.00000 -0.00004 0.00002 -0.00003 0.00136 + D14 -3.13870 -0.00000 0.00002 -0.00009 -0.00008 -3.13877 + D15 3.13936 0.00000 -0.00002 -0.00000 -0.00003 3.13934 + D16 -0.00072 -0.00000 0.00004 -0.00011 -0.00007 -0.00079 + D17 -0.00491 -0.00000 -0.00005 0.00008 0.00003 -0.00488 + D18 3.11371 0.00000 0.00020 -0.00033 -0.00013 3.11358 + D19 3.13518 0.00000 -0.00012 0.00019 0.00008 3.13525 + D20 -0.02939 0.00000 0.00014 -0.00023 -0.00009 -0.02948 + D21 0.00489 0.00000 0.00004 -0.00005 -0.00001 0.00488 + D22 -3.13520 -0.00000 0.00011 -0.00018 -0.00007 -3.13527 + D23 -3.11373 0.00000 -0.00021 0.00037 0.00016 -3.11357 + D24 0.02937 -0.00000 -0.00014 0.00024 0.00010 0.02946 + D25 -1.56237 0.00000 0.00002 0.00045 0.00047 -1.56189 + D26 0.52557 0.00000 0.00012 0.00040 0.00052 0.52609 + D27 2.63281 0.00001 -0.00005 0.00061 0.00056 2.63337 + D28 1.55524 -0.00000 0.00028 -0.00000 0.00028 1.55552 + D29 -2.64001 -0.00000 0.00038 -0.00006 0.00032 -2.63968 + D30 -0.53276 0.00001 0.00021 0.00015 0.00036 -0.53240 + Item Value Threshold Converged? + Maximum Force 0.001249 0.000450 NO + RMS Force 0.000190 0.000300 YES + Maximum Displacement 0.003910 0.001800 NO + RMS Displacement 0.000779 0.001200 YES + Predicted change in Energy=-5.068059D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.298282 1.180695 -0.004700 + 2 6 0 -1.036100 -0.017455 0.000631 + 3 6 0 -0.282192 -1.205974 -0.004107 + 4 6 0 1.108523 -1.193893 -0.010853 + 5 6 0 1.830205 0.001667 -0.011665 + 6 6 0 1.092886 1.187207 -0.011458 + 7 1 0 -0.831376 2.126726 -0.006914 + 8 1 0 -0.803163 -2.158756 -0.005861 + 9 1 0 1.644943 -2.139701 -0.016994 + 10 1 0 1.616322 2.140263 -0.018060 + 11 16 0 -2.804102 -0.028454 0.008281 + 12 6 0 3.336791 0.011423 0.017014 + 13 1 0 3.713545 0.017370 1.046190 + 14 1 0 3.749874 -0.872830 -0.475798 + 15 1 0 3.738506 0.897535 -0.481833 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.407112 0.000000 + 3 C 2.386722 1.407472 0.000000 + 4 C 2.760037 2.446129 1.390784 0.000000 + 5 C 2.433231 2.866396 2.433244 1.396492 0.000000 + 6 C 1.391199 2.446208 2.760110 2.381152 1.396119 + 7 H 1.085896 2.153944 3.377646 3.845742 3.405865 + 8 H 3.377401 2.153944 1.085913 2.141385 3.406184 + 9 H 3.847246 3.419391 2.141463 1.087353 2.149373 + 10 H 2.141648 3.419274 3.847317 3.372611 2.149274 + 11 S 2.782327 1.768053 2.783296 4.082555 4.634448 + 12 C 3.818563 4.373017 3.818316 2.533523 1.506890 + 13 H 4.307256 4.863490 4.308783 3.061150 2.160156 + 14 H 4.563602 4.885100 4.073209 2.701109 2.159929 + 15 H 4.074738 4.885370 4.562782 3.393037 2.159919 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.141378 0.000000 + 8 H 3.845842 4.285574 0.000000 + 9 H 3.372405 4.933017 2.448206 0.000000 + 10 H 1.087356 2.447761 4.933114 4.280060 0.000000 + 11 S 4.082246 2.921759 2.922695 4.924633 4.923837 + 12 C 2.533454 4.674259 4.674336 2.736940 2.737371 + 13 H 3.058594 5.120032 5.122791 3.172133 3.168225 + 14 H 3.393958 5.495911 4.754429 2.499239 3.720255 + 15 H 2.702678 4.756078 5.494927 3.718048 2.502623 + 11 12 13 14 15 + 11 S 0.000000 + 12 C 6.141029 0.000000 + 13 H 6.599931 1.095985 0.000000 + 14 H 6.625852 1.093346 1.763582 0.000000 + 15 H 6.625963 1.093352 1.763567 1.770412 0.000000 + Stoichiometry C7H7S(1-) + Framework group C1[X(C7H7S)] + Deg. of freedom 39 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.328629 1.193042 -0.004797 + 2 6 0 -1.074186 -0.000308 0.000123 + 3 6 0 -0.327985 -1.193680 -0.004799 + 4 6 0 1.062780 -1.190599 -0.011333 + 5 6 0 1.792185 0.000265 -0.011736 + 6 6 0 1.062553 1.190553 -0.011344 + 7 1 0 -0.855589 2.142504 -0.006856 + 8 1 0 -0.855111 -2.143071 -0.006870 + 9 1 0 1.593069 -2.139857 -0.017629 + 10 1 0 1.592148 2.140202 -0.017629 + 11 16 0 -2.842224 0.000133 0.007503 + 12 6 0 3.298797 0.000264 0.017173 + 13 1 0 3.675426 0.003516 1.046407 + 14 1 0 3.706224 -0.886521 -0.475798 + 15 1 0 3.706315 0.883882 -0.481392 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.6253273 0.9734538 0.8341683 + Standard basis: 6-311+G(d,p) (5D, 7F) + There are 234 symmetry adapted cartesian basis functions of A symmetry. + There are 226 symmetry adapted basis functions of A symmetry. + 226 basis functions, 358 primitive gaussians, 234 cartesian basis functions + 33 alpha electrons 33 beta electrons + nuclear repulsion energy 381.1021014093 Hartrees. + NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 381.0952689549 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 15. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 -0.328629 1.193042 -0.004797 + 2 C 2 1.8500 1.000 -1.074186 -0.000308 0.000123 + 3 C 3 1.8500 1.000 -0.327985 -1.193680 -0.004799 + 4 C 4 1.8500 1.000 1.062780 -1.190599 -0.011333 + 5 C 5 1.8500 1.000 1.792185 0.000265 -0.011736 + 6 C 6 1.8500 1.000 1.062553 1.190553 -0.011344 + 7 H 7 1.2000 1.000 -0.855589 2.142504 -0.006856 + 8 H 8 1.2000 1.000 -0.855111 -2.143071 -0.006870 + 9 H 9 1.2000 1.000 1.593069 -2.139857 -0.017629 + 10 H 10 1.2000 1.000 1.592148 2.140202 -0.017629 + 11 S 11 2.4900 1.000 -2.842224 0.000133 0.007503 + 12 C 12 1.8500 1.000 3.298797 0.000264 0.017173 + 13 H 13 1.2000 1.000 3.675426 0.003516 1.046407 + 14 H 14 1.2000 1.000 3.706224 -0.886521 -0.475798 + 15 H 15 1.2000 1.000 3.706315 0.883882 -0.481392 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 381.0919312125 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 226 RedAO= T EigKep= 2.59D-06 NBF= 226 + NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000015 -0.000000 0.000013 Ang= -0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 5622483. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1343. + Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1357 1215. + Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1369. + Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1357 1215. + Error on total polarization charges = 0.04824 + SCF Done: E(RwB97XD) = -669.273447829 A.U. after 13 cycles + NFock= 13 Conv=0.49D-08 -V/T= 2.0027 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.09 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000207031 0.000157701 -0.000004373 + 2 6 -0.000000944 -0.000056004 0.000013042 + 3 6 -0.000245835 -0.000002914 -0.000001612 + 4 6 0.000149300 0.000135349 -0.000001964 + 5 6 0.000077307 -0.000184537 0.000010316 + 6 6 -0.000189445 0.000018007 -0.000001613 + 7 1 -0.000005470 -0.000018903 0.000001484 + 8 1 0.000039268 0.000001058 0.000001533 + 9 1 -0.000016873 -0.000029886 -0.000000872 + 10 1 0.000003306 0.000018866 -0.000001333 + 11 16 0.000057718 -0.000061762 0.000003032 + 12 6 -0.000062190 0.000016084 -0.000016070 + 13 1 -0.000002164 0.000001659 0.000000785 + 14 1 -0.000010798 0.000000617 -0.000002632 + 15 1 -0.000000210 0.000004667 0.000000277 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000245835 RMS 0.000076543 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000138007 RMS 0.000039718 + Search for a local minimum. + Step number 4 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -5.44D-06 DEPred=-5.07D-06 R= 1.07D+00 + TightC=F SS= 1.41D+00 RLast= 7.03D-03 DXNew= 5.0454D-01 2.1103D-02 + Trust test= 1.07D+00 RLast= 7.03D-03 DXMaxT set to 3.00D-01 + ITU= 1 1 1 0 + Eigenvalues --- 0.00699 0.01546 0.02152 0.02166 0.02177 + Eigenvalues --- 0.02180 0.02190 0.02191 0.02200 0.02203 + Eigenvalues --- 0.07108 0.07171 0.15076 0.15990 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16036 0.16224 0.18148 + Eigenvalues --- 0.22025 0.23057 0.24630 0.25041 0.26917 + Eigenvalues --- 0.32223 0.34212 0.34512 0.34514 0.35301 + Eigenvalues --- 0.35335 0.35389 0.35626 0.41699 0.42606 + Eigenvalues --- 0.44707 0.46254 0.46541 0.50400 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 + RFO step: Lambda=-3.49173370D-07. + DidBck=F Rises=F RFO-DIIS coefs: 1.15157 -0.17506 0.02349 + Iteration 1 RMS(Cart)= 0.00021093 RMS(Int)= 0.00000009 + Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65906 0.00012 0.00009 0.00024 0.00033 2.65938 + R2 2.62899 -0.00014 -0.00005 -0.00029 -0.00034 2.62865 + R3 2.05205 -0.00001 0.00001 -0.00005 -0.00004 2.05200 + R4 2.65974 -0.00008 -0.00011 -0.00006 -0.00018 2.65956 + R5 3.34114 -0.00006 -0.00043 0.00011 -0.00031 3.34082 + R6 2.62820 0.00009 0.00009 0.00013 0.00022 2.62842 + R7 2.05208 -0.00002 0.00001 -0.00008 -0.00006 2.05202 + R8 2.63899 -0.00010 -0.00010 -0.00015 -0.00025 2.63874 + R9 2.05480 0.00002 -0.00003 0.00008 0.00006 2.05486 + R10 2.63828 0.00009 0.00009 0.00014 0.00023 2.63851 + R11 2.84761 -0.00008 0.00005 -0.00031 -0.00026 2.84735 + R12 2.05481 0.00002 -0.00004 0.00010 0.00006 2.05486 + R13 2.07111 0.00000 0.00001 0.00000 0.00001 2.07112 + R14 2.06612 -0.00000 -0.00001 -0.00000 -0.00001 2.06611 + R15 2.06614 0.00000 -0.00001 0.00002 0.00001 2.06614 + A1 2.12744 -0.00004 -0.00009 -0.00005 -0.00015 2.12730 + A2 2.07649 0.00000 -0.00003 -0.00002 -0.00005 2.07644 + A3 2.07925 0.00003 0.00012 0.00007 0.00020 2.07944 + A4 2.02434 0.00004 0.00004 0.00008 0.00012 2.02446 + A5 2.12898 0.00009 0.00017 0.00022 0.00038 2.12937 + A6 2.12986 -0.00012 -0.00021 -0.00029 -0.00050 2.12936 + A7 2.12740 -0.00003 -0.00004 -0.00007 -0.00011 2.12729 + A8 2.07594 0.00005 0.00005 0.00025 0.00029 2.07624 + A9 2.07984 -0.00002 -0.00001 -0.00018 -0.00018 2.07966 + A10 2.12257 0.00001 0.00011 -0.00005 0.00006 2.12263 + A11 2.07804 -0.00003 -0.00009 -0.00016 -0.00025 2.07780 + A12 2.08257 0.00003 -0.00002 0.00020 0.00019 2.08276 + A13 2.04212 0.00000 -0.00014 0.00010 -0.00004 2.04208 + A14 2.12024 0.00003 0.00005 0.00009 0.00014 2.12038 + A15 2.12059 -0.00003 0.00009 -0.00019 -0.00010 2.12049 + A16 2.12250 0.00002 0.00013 -0.00001 0.00012 2.12261 + A17 2.07774 -0.00002 -0.00009 -0.00001 -0.00010 2.07764 + A18 2.08295 -0.00000 -0.00003 0.00002 -0.00001 2.08294 + A19 1.94078 -0.00001 0.00002 -0.00006 -0.00003 1.94074 + A20 1.94327 -0.00001 0.00005 -0.00012 -0.00007 1.94320 + A21 1.94325 0.00000 0.00004 -0.00000 0.00003 1.94329 + A22 1.87315 0.00001 -0.00005 0.00008 0.00003 1.87319 + A23 1.87312 0.00000 -0.00005 0.00004 -0.00001 1.87311 + A24 1.88704 0.00001 -0.00003 0.00008 0.00006 1.88709 + D1 -0.00223 -0.00000 0.00002 -0.00018 -0.00016 -0.00239 + D2 -3.14096 0.00000 -0.00002 0.00006 0.00004 -3.14093 + D3 3.13577 -0.00000 0.00001 -0.00015 -0.00014 3.13563 + D4 -0.00297 0.00000 -0.00003 0.00009 0.00006 -0.00291 + D5 -0.00138 0.00000 -0.00001 0.00005 0.00004 -0.00134 + D6 3.13878 0.00000 0.00001 0.00002 0.00003 3.13881 + D7 -3.13937 0.00000 0.00000 0.00002 0.00002 -3.13935 + D8 0.00079 0.00000 0.00002 -0.00002 0.00000 0.00080 + D9 0.00224 0.00000 -0.00002 0.00017 0.00015 0.00239 + D10 -3.13575 0.00000 -0.00002 0.00014 0.00013 -3.13562 + D11 3.14097 -0.00000 0.00003 -0.00007 -0.00004 3.14093 + D12 0.00298 -0.00000 0.00003 -0.00009 -0.00006 0.00292 + D13 0.00136 -0.00000 0.00000 -0.00002 -0.00002 0.00134 + D14 -3.13877 -0.00000 -0.00001 -0.00001 -0.00003 -3.13880 + D15 3.13934 0.00000 -0.00000 0.00000 0.00000 3.13934 + D16 -0.00079 -0.00000 -0.00002 0.00001 -0.00001 -0.00080 + D17 -0.00488 -0.00000 0.00001 -0.00011 -0.00010 -0.00498 + D18 3.11358 0.00000 -0.00005 0.00008 0.00004 3.11362 + D19 3.13525 -0.00000 0.00003 -0.00012 -0.00010 3.13516 + D20 -0.02948 0.00000 -0.00003 0.00007 0.00004 -0.02944 + D21 0.00488 0.00000 -0.00001 0.00010 0.00009 0.00498 + D22 -3.13527 0.00000 -0.00003 0.00013 0.00011 -3.13516 + D23 -3.11357 -0.00000 0.00005 -0.00010 -0.00005 -3.11361 + D24 0.02946 -0.00000 0.00003 -0.00007 -0.00003 0.02943 + D25 -1.56189 0.00000 0.00007 0.00005 0.00012 -1.56177 + D26 0.52609 -0.00000 0.00006 0.00003 0.00009 0.52618 + D27 2.63337 0.00000 0.00009 0.00004 0.00014 2.63351 + D28 1.55552 0.00000 0.00001 0.00026 0.00026 1.55579 + D29 -2.63968 0.00000 -0.00000 0.00023 0.00023 -2.63945 + D30 -0.53240 0.00000 0.00003 0.00025 0.00028 -0.53212 + Item Value Threshold Converged? + Maximum Force 0.000138 0.000450 YES + RMS Force 0.000040 0.000300 YES + Maximum Displacement 0.001081 0.001800 YES + RMS Displacement 0.000211 0.001200 YES + Predicted change in Energy=-1.739172D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4071 -DE/DX = 0.0001 ! + ! R2 R(1,6) 1.3912 -DE/DX = -0.0001 ! + ! R3 R(1,7) 1.0859 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4075 -DE/DX = -0.0001 ! + ! R5 R(2,11) 1.7681 -DE/DX = -0.0001 ! + ! R6 R(3,4) 1.3908 -DE/DX = 0.0001 ! + ! R7 R(3,8) 1.0859 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.3965 -DE/DX = -0.0001 ! + ! R9 R(4,9) 1.0874 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.3961 -DE/DX = 0.0001 ! + ! R11 R(5,12) 1.5069 -DE/DX = -0.0001 ! + ! R12 R(6,10) 1.0874 -DE/DX = 0.0 ! + ! R13 R(12,13) 1.096 -DE/DX = 0.0 ! + ! R14 R(12,14) 1.0933 -DE/DX = 0.0 ! + ! R15 R(12,15) 1.0934 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 121.8935 -DE/DX = 0.0 ! + ! A2 A(2,1,7) 118.974 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 119.1322 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 115.9861 -DE/DX = 0.0 ! + ! A5 A(1,2,11) 121.9817 -DE/DX = 0.0001 ! + ! A6 A(3,2,11) 122.032 -DE/DX = -0.0001 ! + ! A7 A(2,3,4) 121.8908 -DE/DX = 0.0 ! + ! A8 A(2,3,8) 118.9428 -DE/DX = 0.0001 ! + ! A9 A(4,3,8) 119.1661 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 121.6141 -DE/DX = 0.0 ! + ! A11 A(3,4,9) 119.0632 -DE/DX = 0.0 ! + ! A12 A(5,4,9) 119.3226 -DE/DX = 0.0 ! + ! A13 A(4,5,6) 117.0047 -DE/DX = 0.0 ! + ! A14 A(4,5,12) 121.4806 -DE/DX = 0.0 ! + ! A15 A(6,5,12) 121.501 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 121.61 -DE/DX = 0.0 ! + ! A17 A(1,6,10) 119.0456 -DE/DX = 0.0 ! + ! A18 A(5,6,10) 119.3443 -DE/DX = 0.0 ! + ! A19 A(5,12,13) 111.1983 -DE/DX = 0.0 ! + ! A20 A(5,12,14) 111.3414 -DE/DX = 0.0 ! + ! A21 A(5,12,15) 111.3402 -DE/DX = 0.0 ! + ! A22 A(13,12,14) 107.3238 -DE/DX = 0.0 ! + ! A23 A(13,12,15) 107.3221 -DE/DX = 0.0 ! + ! A24 A(14,12,15) 108.1193 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) -0.1277 -DE/DX = 0.0 ! + ! D2 D(6,1,2,11) -179.964 -DE/DX = 0.0 ! + ! D3 D(7,1,2,3) 179.6662 -DE/DX = 0.0 ! + ! D4 D(7,1,2,11) -0.1701 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) -0.0788 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) 179.8391 -DE/DX = 0.0 ! + ! D7 D(7,1,6,5) -179.8724 -DE/DX = 0.0 ! + ! D8 D(7,1,6,10) 0.0455 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) 0.1282 -DE/DX = 0.0 ! + ! D10 D(1,2,3,8) -179.6654 -DE/DX = 0.0 ! + ! D11 D(11,2,3,4) 179.9644 -DE/DX = 0.0 ! + ! D12 D(11,2,3,8) 0.1708 -DE/DX = 0.0 ! + ! D13 D(2,3,4,5) 0.0777 -DE/DX = 0.0 ! + ! D14 D(2,3,4,9) -179.8386 -DE/DX = 0.0 ! + ! D15 D(8,3,4,5) 179.8709 -DE/DX = 0.0 ! + ! D16 D(8,3,4,9) -0.0454 -DE/DX = 0.0 ! + ! D17 D(3,4,5,6) -0.2793 -DE/DX = 0.0 ! + ! D18 D(3,4,5,12) 178.395 -DE/DX = 0.0 ! + ! D19 D(9,4,5,6) 179.6367 -DE/DX = 0.0 ! + ! D20 D(9,4,5,12) -1.689 -DE/DX = 0.0 ! + ! D21 D(4,5,6,1) 0.2799 -DE/DX = 0.0 ! + ! D22 D(4,5,6,10) -179.6378 -DE/DX = 0.0 ! + ! D23 D(12,5,6,1) -178.3942 -DE/DX = 0.0 ! + ! D24 D(12,5,6,10) 1.6882 -DE/DX = 0.0 ! + ! D25 D(4,5,12,13) -89.4897 -DE/DX = 0.0 ! + ! D26 D(4,5,12,14) 30.1426 -DE/DX = 0.0 ! + ! D27 D(4,5,12,15) 150.881 -DE/DX = 0.0 ! + ! D28 D(6,5,12,13) 89.125 -DE/DX = 0.0 ! + ! D29 D(6,5,12,14) -151.2427 -DE/DX = 0.0 ! + ! D30 D(6,5,12,15) -30.5043 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.298282 1.180695 -0.004700 + 2 6 0 -1.036100 -0.017455 0.000631 + 3 6 0 -0.282192 -1.205974 -0.004107 + 4 6 0 1.108523 -1.193893 -0.010853 + 5 6 0 1.830205 0.001667 -0.011665 + 6 6 0 1.092886 1.187207 -0.011458 + 7 1 0 -0.831376 2.126726 -0.006914 + 8 1 0 -0.803163 -2.158756 -0.005861 + 9 1 0 1.644943 -2.139701 -0.016994 + 10 1 0 1.616322 2.140263 -0.018060 + 11 16 0 -2.804102 -0.028454 0.008281 + 12 6 0 3.336791 0.011423 0.017014 + 13 1 0 3.713545 0.017370 1.046190 + 14 1 0 3.749874 -0.872830 -0.475798 + 15 1 0 3.738506 0.897535 -0.481833 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.407112 0.000000 + 3 C 2.386722 1.407472 0.000000 + 4 C 2.760037 2.446129 1.390784 0.000000 + 5 C 2.433231 2.866396 2.433244 1.396492 0.000000 + 6 C 1.391199 2.446208 2.760110 2.381152 1.396119 + 7 H 1.085896 2.153944 3.377646 3.845742 3.405865 + 8 H 3.377401 2.153944 1.085913 2.141385 3.406184 + 9 H 3.847246 3.419391 2.141463 1.087353 2.149373 + 10 H 2.141648 3.419274 3.847317 3.372611 2.149274 + 11 S 2.782327 1.768053 2.783296 4.082555 4.634448 + 12 C 3.818563 4.373017 3.818316 2.533523 1.506890 + 13 H 4.307256 4.863490 4.308783 3.061150 2.160156 + 14 H 4.563602 4.885100 4.073209 2.701109 2.159929 + 15 H 4.074738 4.885370 4.562782 3.393037 2.159919 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.141378 0.000000 + 8 H 3.845842 4.285574 0.000000 + 9 H 3.372405 4.933017 2.448206 0.000000 + 10 H 1.087356 2.447761 4.933114 4.280060 0.000000 + 11 S 4.082246 2.921759 2.922695 4.924633 4.923837 + 12 C 2.533454 4.674259 4.674336 2.736940 2.737371 + 13 H 3.058594 5.120032 5.122791 3.172133 3.168225 + 14 H 3.393958 5.495911 4.754429 2.499239 3.720255 + 15 H 2.702678 4.756078 5.494927 3.718048 2.502623 + 11 12 13 14 15 + 11 S 0.000000 + 12 C 6.141029 0.000000 + 13 H 6.599931 1.095985 0.000000 + 14 H 6.625852 1.093346 1.763582 0.000000 + 15 H 6.625963 1.093352 1.763567 1.770412 0.000000 + Stoichiometry C7H7S(1-) + Framework group C1[X(C7H7S)] + Deg. of freedom 39 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.328629 1.193042 -0.004797 + 2 6 0 -1.074186 -0.000308 0.000123 + 3 6 0 -0.327985 -1.193680 -0.004799 + 4 6 0 1.062780 -1.190599 -0.011333 + 5 6 0 1.792185 0.000265 -0.011736 + 6 6 0 1.062553 1.190553 -0.011344 + 7 1 0 -0.855589 2.142504 -0.006856 + 8 1 0 -0.855111 -2.143071 -0.006870 + 9 1 0 1.593069 -2.139857 -0.017629 + 10 1 0 1.592148 2.140202 -0.017629 + 11 16 0 -2.842224 0.000133 0.007503 + 12 6 0 3.298797 0.000264 0.017173 + 13 1 0 3.675426 0.003516 1.046407 + 14 1 0 3.706224 -0.886521 -0.475798 + 15 1 0 3.706315 0.883882 -0.481392 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.6253273 0.9734538 0.8341683 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -88.91833 -10.29445 -10.27822 -10.27177 -10.27174 + Alpha occ. eigenvalues -- -10.26621 -10.26617 -10.26519 -7.95900 -5.90882 + Alpha occ. eigenvalues -- -5.90165 -5.90071 -0.94790 -0.86510 -0.82989 + Alpha occ. eigenvalues -- -0.78484 -0.70714 -0.68440 -0.64420 -0.55335 + Alpha occ. eigenvalues -- -0.53731 -0.51793 -0.49551 -0.48564 -0.45587 + Alpha occ. eigenvalues -- -0.44410 -0.43928 -0.40144 -0.37874 -0.33637 + Alpha occ. eigenvalues -- -0.32076 -0.25668 -0.23581 + Alpha virt. eigenvalues -- 0.06389 0.06497 0.06634 0.07772 0.08823 + Alpha virt. eigenvalues -- 0.09412 0.10837 0.10958 0.11119 0.11395 + Alpha virt. eigenvalues -- 0.12354 0.13390 0.14755 0.14903 0.15474 + Alpha virt. eigenvalues -- 0.16068 0.16442 0.19204 0.19911 0.20136 + Alpha virt. eigenvalues -- 0.20652 0.20833 0.21527 0.22790 0.23172 + Alpha virt. eigenvalues -- 0.23288 0.23953 0.25229 0.25835 0.26530 + Alpha virt. eigenvalues -- 0.26574 0.28273 0.28630 0.28706 0.28941 + Alpha virt. eigenvalues -- 0.30522 0.30552 0.30959 0.32183 0.33573 + Alpha virt. eigenvalues -- 0.34352 0.34623 0.35717 0.37963 0.38462 + Alpha virt. eigenvalues -- 0.40573 0.43160 0.43209 0.44837 0.47301 + Alpha virt. eigenvalues -- 0.49157 0.52483 0.54962 0.55826 0.59775 + Alpha virt. eigenvalues -- 0.60632 0.62627 0.63167 0.64961 0.65310 + Alpha virt. eigenvalues -- 0.66978 0.67024 0.70409 0.70670 0.71443 + Alpha virt. eigenvalues -- 0.72302 0.73963 0.74890 0.76212 0.76969 + Alpha virt. eigenvalues -- 0.78357 0.79912 0.81799 0.83002 0.83504 + Alpha virt. eigenvalues -- 0.87657 0.88622 0.93606 0.94400 0.94803 + Alpha virt. eigenvalues -- 0.95706 0.95925 0.96228 0.97065 0.97482 + Alpha virt. eigenvalues -- 1.01678 1.02229 1.04586 1.07510 1.08667 + Alpha virt. eigenvalues -- 1.10517 1.11184 1.16907 1.18439 1.18606 + Alpha virt. eigenvalues -- 1.19455 1.24307 1.29005 1.38966 1.40533 + Alpha virt. eigenvalues -- 1.45924 1.46057 1.50816 1.56670 1.58573 + Alpha virt. eigenvalues -- 1.62418 1.63111 1.65710 1.66193 1.67190 + Alpha virt. eigenvalues -- 1.70067 1.71095 1.74544 1.75672 1.76800 + Alpha virt. eigenvalues -- 1.77881 1.84678 1.84817 1.86665 1.87947 + Alpha virt. eigenvalues -- 1.90650 1.92479 1.97541 1.99734 2.01943 + Alpha virt. eigenvalues -- 2.02047 2.03820 2.04846 2.08216 2.08740 + Alpha virt. eigenvalues -- 2.12301 2.15341 2.17355 2.19109 2.21063 + Alpha virt. eigenvalues -- 2.27217 2.29522 2.32066 2.42343 2.43983 + Alpha virt. eigenvalues -- 2.46653 2.51469 2.52157 2.54770 2.60140 + Alpha virt. eigenvalues -- 2.65910 2.69786 2.70973 2.71318 2.75916 + Alpha virt. eigenvalues -- 2.77796 2.79475 2.82439 2.82968 2.84885 + Alpha virt. eigenvalues -- 2.87903 2.88826 2.91918 2.95545 2.99493 + Alpha virt. eigenvalues -- 3.00076 3.03137 3.05239 3.06111 3.21201 + Alpha virt. eigenvalues -- 3.25294 3.27312 3.35375 3.45743 3.54567 + Alpha virt. eigenvalues -- 3.60927 3.67683 3.77157 3.91810 3.93586 + Alpha virt. eigenvalues -- 3.93823 4.09842 4.24884 4.25208 4.44799 + Alpha virt. eigenvalues -- 4.94904 8.10880 17.54041 17.61918 17.72742 + Alpha virt. eigenvalues -- 23.69153 24.05552 24.09293 24.10269 24.20311 + Alpha virt. eigenvalues -- 24.25236 24.33322 189.35924 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 8.029560 -0.512090 -1.025106 -1.269414 0.382296 0.228853 + 2 C -0.512090 8.413216 -0.509882 -0.043566 -1.022369 -0.040534 + 3 C -1.025106 -0.509882 8.024575 0.230080 0.380143 -1.265432 + 4 C -1.269414 -0.043566 0.230080 7.718906 -0.453286 -0.085811 + 5 C 0.382296 -1.022369 0.380143 -0.453286 7.843102 -0.452993 + 6 C 0.228853 -0.040534 -1.265432 -0.085811 -0.452993 7.715244 + 7 H 0.388663 -0.035067 0.034806 -0.010552 0.028759 -0.043907 + 8 H 0.034761 -0.035016 0.388574 -0.043711 0.028665 -0.010587 + 9 H -0.002209 0.003392 0.003745 0.361246 -0.029626 -0.007221 + 10 H 0.003480 0.003404 -0.002271 -0.007219 -0.029797 0.361644 + 11 S 0.335132 -1.328399 0.332492 0.140309 0.030813 0.140084 + 12 C -0.163877 0.053580 -0.162331 0.205122 -1.431626 0.200995 + 13 H -0.000586 -0.003014 -0.000512 -0.043606 0.121862 -0.043846 + 14 H 0.001935 0.000251 0.031982 0.167459 -0.158369 -0.120027 + 15 H 0.031851 0.000247 0.001913 -0.119869 -0.157546 0.167088 + 7 8 9 10 11 12 + 1 C 0.388663 0.034761 -0.002209 0.003480 0.335132 -0.163877 + 2 C -0.035067 -0.035016 0.003392 0.003404 -1.328399 0.053580 + 3 C 0.034806 0.388574 0.003745 -0.002271 0.332492 -0.162331 + 4 C -0.010552 -0.043711 0.361246 -0.007219 0.140309 0.205122 + 5 C 0.028759 0.028665 -0.029626 -0.029797 0.030813 -1.431626 + 6 C -0.043907 -0.010587 -0.007221 0.361644 0.140084 0.200995 + 7 H 0.486043 -0.000210 0.000032 -0.005834 -0.029868 0.010497 + 8 H -0.000210 0.485977 -0.005832 0.000032 -0.029754 0.010481 + 9 H 0.000032 -0.005832 0.478366 -0.000143 0.000113 0.026567 + 10 H -0.005834 0.000032 -0.000143 0.478342 0.000116 0.026672 + 11 S -0.029868 -0.029754 0.000113 0.000116 17.587029 -0.053066 + 12 C 0.010497 0.010481 0.026567 0.026672 -0.053066 6.710595 + 13 H 0.000003 0.000003 0.000248 0.000248 0.000065 0.331097 + 14 H 0.000008 -0.000008 0.000080 0.000253 -0.000019 0.446108 + 15 H -0.000008 0.000008 0.000254 0.000073 -0.000019 0.445556 + 13 14 15 + 1 C -0.000586 0.001935 0.031851 + 2 C -0.003014 0.000251 0.000247 + 3 C -0.000512 0.031982 0.001913 + 4 C -0.043606 0.167459 -0.119869 + 5 C 0.121862 -0.158369 -0.157546 + 6 C -0.043846 -0.120027 0.167088 + 7 H 0.000003 0.000008 -0.000008 + 8 H 0.000003 -0.000008 0.000008 + 9 H 0.000248 0.000080 0.000254 + 10 H 0.000248 0.000253 0.000073 + 11 S 0.000065 -0.000019 -0.000019 + 12 C 0.331097 0.446108 0.445556 + 13 H 0.494469 -0.024275 -0.024373 + 14 H -0.024275 0.514535 -0.026801 + 15 H -0.024373 -0.026801 0.514731 + Mulliken charges: + 1 + 1 C -0.463249 + 2 C 1.055845 + 3 C -0.462777 + 4 C -0.746089 + 5 C 0.919972 + 6 C -0.743549 + 7 H 0.176635 + 8 H 0.176618 + 9 H 0.170990 + 10 H 0.171001 + 11 S -1.125029 + 12 C -0.656370 + 13 H 0.192218 + 14 H 0.166888 + 15 H 0.166896 + Sum of Mulliken charges = -1.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.286614 + 2 C 1.055845 + 3 C -0.286159 + 4 C -0.575099 + 5 C 0.919972 + 6 C -0.572548 + 11 S -1.125029 + 12 C -0.130368 + Electronic spatial extent (au): = 1369.1374 + Charge= -1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 12.8847 Y= 0.0005 Z= 0.0215 Tot= 12.8848 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -92.9194 YY= -57.2586 ZZ= -64.6624 + XY= -0.0013 XZ= 0.1968 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -21.3059 YY= 14.3548 ZZ= 6.9511 + XY= -0.0013 XZ= 0.1968 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 143.4181 YYY= -0.0007 ZZZ= 0.8379 XYY= 18.9484 + XXY= 0.0058 XXZ= 0.0059 XZZ= 14.4533 YZZ= 0.0076 + YYZ= -0.7867 XYZ= -0.0003 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1921.9852 YYYY= -322.8364 ZZZZ= -98.1071 XXXY= -0.0508 + XXXZ= 0.8960 YYYX= -0.0228 YYYZ= -0.0006 ZZZX= 3.3656 + ZZZY= 0.0009 XXYY= -342.5284 XXZZ= -311.8723 YYZZ= -82.2530 + XXYZ= -0.0011 YYXZ= -2.5045 ZZXY= 0.0254 + N-N= 3.810919312125D+02 E-N=-2.350063434272D+03 KE= 6.674632215907D+02 + 1\1\GINC-SHAS0108\FOpt\RwB97XD\6-311+G(d,p)\C7H7S1(1-)\JVALEGRE@COLOST + ATE.EDU\15-Mar-2019\0\\# opt=maxcycles=200 freq=noraman wb97xd/6-311+g + (d,p) geom=connectivity scrf=(solvent=n,n-DiMethylAcetamide,smd)\\Titl + e Card Required\\-1,1\C,-0.2982820309,1.1806945077,-0.0046996265\C,-1. + 0360999598,-0.0174545182,0.0006314908\C,-0.2821918773,-1.2059736693,-0 + .0041070131\C,1.1085231828,-1.1938933026,-0.0108533831\C,1.8302054729, + 0.001666581,-0.0116649605\C,1.0928856409,1.187207091,-0.0114575492\H,- + 0.8313763056,2.126725502,-0.0069144928\H,-0.8031629329,-2.1587558776,- + 0.005860761\H,1.6449432371,-2.1397010908,-0.0169937095\H,1.6163219693, + 2.1402626315,-0.0180604647\S,-2.8041022035,-0.028453975,0.0082811696\C + ,3.3367907097,0.0114230341,0.0170141606\H,3.7135454382,0.017369824,1.0 + 461900122\H,3.7498740584,-0.872830133,-0.4757977603\H,3.7385056008,0.8 + 975353949,-0.4818331124\\Version=ES64L-G16RevB.01\State=1-A\HF=-669.27 + 34478\RMSD=4.856e-09\RMSF=7.654e-05\Dipole=5.0691386,0.0329907,0.00767 + 51\Quadrupole=-15.8392622,10.6713481,5.1679141,-0.1725098,0.149536,-0. + 0003743\PG=C01 [X(C7H7S1)]\\@ + + + Sacred cows make the best hamburger. + -- Mark Twain + Job cpu time: 0 days 0 hours 45 minutes 2.5 seconds. + Elapsed time: 0 days 0 hours 1 minutes 55.7 seconds. + File lengths (MBytes): RWF= 176 Int= 0 D2E= 0 Chk= 16 Scr= 16 + Normal termination of Gaussian 16 at Fri Mar 15 07:43:02 2019. + Link1: Proceeding to internal job step number 2. + ---------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311+G(d,p) F + req + ---------------------------------------------------------------------- + 1/6=200,10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,116=1,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/6=200,10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + ------------------- + Title Card Required + ------------------- + Charge = -1 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + C,0,-0.2982820309,1.1806945077,-0.0046996265 + C,0,-1.0360999598,-0.0174545182,0.0006314908 + C,0,-0.2821918773,-1.2059736693,-0.0041070131 + C,0,1.1085231828,-1.1938933026,-0.0108533831 + C,0,1.8302054729,0.001666581,-0.0116649605 + C,0,1.0928856409,1.187207091,-0.0114575492 + H,0,-0.8313763056,2.126725502,-0.0069144928 + H,0,-0.8031629329,-2.1587558776,-0.005860761 + H,0,1.6449432371,-2.1397010908,-0.0169937095 + H,0,1.6163219693,2.1402626315,-0.0180604647 + S,0,-2.8041022035,-0.028453975,0.0082811696 + C,0,3.3367907097,0.0114230341,0.0170141606 + H,0,3.7135454382,0.017369824,1.0461900122 + H,0,3.7498740584,-0.872830133,-0.4757977603 + H,0,3.7385056008,0.8975353949,-0.4818331124 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4071 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.3912 calculate D2E/DX2 analytically ! + ! R3 R(1,7) 1.0859 calculate D2E/DX2 analytically ! + ! R4 R(2,3) 1.4075 calculate D2E/DX2 analytically ! + ! R5 R(2,11) 1.7681 calculate D2E/DX2 analytically ! + ! R6 R(3,4) 1.3908 calculate D2E/DX2 analytically ! + ! R7 R(3,8) 1.0859 calculate D2E/DX2 analytically ! + ! R8 R(4,5) 1.3965 calculate D2E/DX2 analytically ! + ! R9 R(4,9) 1.0874 calculate D2E/DX2 analytically ! + ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! + ! R11 R(5,12) 1.5069 calculate D2E/DX2 analytically ! + ! R12 R(6,10) 1.0874 calculate D2E/DX2 analytically ! + ! R13 R(12,13) 1.096 calculate D2E/DX2 analytically ! + ! R14 R(12,14) 1.0933 calculate D2E/DX2 analytically ! + ! R15 R(12,15) 1.0934 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 121.8935 calculate D2E/DX2 analytically ! + ! A2 A(2,1,7) 118.974 calculate D2E/DX2 analytically ! + ! A3 A(6,1,7) 119.1322 calculate D2E/DX2 analytically ! + ! A4 A(1,2,3) 115.9861 calculate D2E/DX2 analytically ! + ! A5 A(1,2,11) 121.9817 calculate D2E/DX2 analytically ! + ! A6 A(3,2,11) 122.032 calculate D2E/DX2 analytically ! + ! A7 A(2,3,4) 121.8908 calculate D2E/DX2 analytically ! + ! A8 A(2,3,8) 118.9428 calculate D2E/DX2 analytically ! + ! A9 A(4,3,8) 119.1661 calculate D2E/DX2 analytically ! + ! A10 A(3,4,5) 121.6141 calculate D2E/DX2 analytically ! + ! A11 A(3,4,9) 119.0632 calculate D2E/DX2 analytically ! + ! A12 A(5,4,9) 119.3226 calculate D2E/DX2 analytically ! + ! A13 A(4,5,6) 117.0047 calculate D2E/DX2 analytically ! + ! A14 A(4,5,12) 121.4806 calculate D2E/DX2 analytically ! + ! A15 A(6,5,12) 121.501 calculate D2E/DX2 analytically ! + ! A16 A(1,6,5) 121.61 calculate D2E/DX2 analytically ! + ! A17 A(1,6,10) 119.0456 calculate D2E/DX2 analytically ! + ! A18 A(5,6,10) 119.3443 calculate D2E/DX2 analytically ! + ! A19 A(5,12,13) 111.1983 calculate D2E/DX2 analytically ! + ! A20 A(5,12,14) 111.3414 calculate D2E/DX2 analytically ! + ! A21 A(5,12,15) 111.3402 calculate D2E/DX2 analytically ! + ! A22 A(13,12,14) 107.3238 calculate D2E/DX2 analytically ! + ! A23 A(13,12,15) 107.3221 calculate D2E/DX2 analytically ! + ! A24 A(14,12,15) 108.1193 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) -0.1277 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,11) -179.964 calculate D2E/DX2 analytically ! + ! D3 D(7,1,2,3) 179.6662 calculate D2E/DX2 analytically ! + ! D4 D(7,1,2,11) -0.1701 calculate D2E/DX2 analytically ! + ! D5 D(2,1,6,5) -0.0788 calculate D2E/DX2 analytically ! + ! D6 D(2,1,6,10) 179.8391 calculate D2E/DX2 analytically ! + ! D7 D(7,1,6,5) -179.8724 calculate D2E/DX2 analytically ! + ! D8 D(7,1,6,10) 0.0455 calculate D2E/DX2 analytically ! + ! D9 D(1,2,3,4) 0.1282 calculate D2E/DX2 analytically ! + ! D10 D(1,2,3,8) -179.6654 calculate D2E/DX2 analytically ! + ! D11 D(11,2,3,4) 179.9644 calculate D2E/DX2 analytically ! + ! D12 D(11,2,3,8) 0.1708 calculate D2E/DX2 analytically ! + ! D13 D(2,3,4,5) 0.0777 calculate D2E/DX2 analytically ! + ! D14 D(2,3,4,9) -179.8386 calculate D2E/DX2 analytically ! + ! D15 D(8,3,4,5) 179.8709 calculate D2E/DX2 analytically ! + ! D16 D(8,3,4,9) -0.0454 calculate D2E/DX2 analytically ! + ! D17 D(3,4,5,6) -0.2793 calculate D2E/DX2 analytically ! + ! D18 D(3,4,5,12) 178.395 calculate D2E/DX2 analytically ! + ! D19 D(9,4,5,6) 179.6367 calculate D2E/DX2 analytically ! + ! D20 D(9,4,5,12) -1.689 calculate D2E/DX2 analytically ! + ! D21 D(4,5,6,1) 0.2799 calculate D2E/DX2 analytically ! + ! D22 D(4,5,6,10) -179.6378 calculate D2E/DX2 analytically ! + ! D23 D(12,5,6,1) -178.3942 calculate D2E/DX2 analytically ! + ! D24 D(12,5,6,10) 1.6882 calculate D2E/DX2 analytically ! + ! D25 D(4,5,12,13) -89.4897 calculate D2E/DX2 analytically ! + ! D26 D(4,5,12,14) 30.1426 calculate D2E/DX2 analytically ! + ! D27 D(4,5,12,15) 150.881 calculate D2E/DX2 analytically ! + ! D28 D(6,5,12,13) 89.125 calculate D2E/DX2 analytically ! + ! D29 D(6,5,12,14) -151.2427 calculate D2E/DX2 analytically ! + ! D30 D(6,5,12,15) -30.5043 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.298282 1.180695 -0.004700 + 2 6 0 -1.036100 -0.017455 0.000631 + 3 6 0 -0.282192 -1.205974 -0.004107 + 4 6 0 1.108523 -1.193893 -0.010853 + 5 6 0 1.830205 0.001667 -0.011665 + 6 6 0 1.092886 1.187207 -0.011458 + 7 1 0 -0.831376 2.126726 -0.006914 + 8 1 0 -0.803163 -2.158756 -0.005861 + 9 1 0 1.644943 -2.139701 -0.016994 + 10 1 0 1.616322 2.140263 -0.018060 + 11 16 0 -2.804102 -0.028454 0.008281 + 12 6 0 3.336791 0.011423 0.017014 + 13 1 0 3.713545 0.017370 1.046190 + 14 1 0 3.749874 -0.872830 -0.475798 + 15 1 0 3.738506 0.897535 -0.481833 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.407112 0.000000 + 3 C 2.386722 1.407472 0.000000 + 4 C 2.760037 2.446129 1.390784 0.000000 + 5 C 2.433231 2.866396 2.433244 1.396492 0.000000 + 6 C 1.391199 2.446208 2.760110 2.381152 1.396119 + 7 H 1.085896 2.153944 3.377646 3.845742 3.405865 + 8 H 3.377401 2.153944 1.085913 2.141385 3.406184 + 9 H 3.847246 3.419391 2.141463 1.087353 2.149373 + 10 H 2.141648 3.419274 3.847317 3.372611 2.149274 + 11 S 2.782327 1.768053 2.783296 4.082555 4.634448 + 12 C 3.818563 4.373017 3.818316 2.533523 1.506890 + 13 H 4.307256 4.863490 4.308783 3.061150 2.160156 + 14 H 4.563602 4.885100 4.073209 2.701109 2.159929 + 15 H 4.074738 4.885370 4.562782 3.393037 2.159919 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.141378 0.000000 + 8 H 3.845842 4.285574 0.000000 + 9 H 3.372405 4.933017 2.448206 0.000000 + 10 H 1.087356 2.447761 4.933114 4.280060 0.000000 + 11 S 4.082246 2.921759 2.922695 4.924633 4.923837 + 12 C 2.533454 4.674259 4.674336 2.736940 2.737371 + 13 H 3.058594 5.120032 5.122791 3.172133 3.168225 + 14 H 3.393958 5.495911 4.754429 2.499239 3.720255 + 15 H 2.702678 4.756078 5.494927 3.718048 2.502623 + 11 12 13 14 15 + 11 S 0.000000 + 12 C 6.141029 0.000000 + 13 H 6.599931 1.095985 0.000000 + 14 H 6.625852 1.093346 1.763582 0.000000 + 15 H 6.625963 1.093352 1.763567 1.770412 0.000000 + Stoichiometry C7H7S(1-) + Framework group C1[X(C7H7S)] + Deg. of freedom 39 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.328629 1.193042 -0.004797 + 2 6 0 -1.074186 -0.000308 0.000123 + 3 6 0 -0.327985 -1.193680 -0.004799 + 4 6 0 1.062780 -1.190599 -0.011333 + 5 6 0 1.792185 0.000265 -0.011736 + 6 6 0 1.062553 1.190553 -0.011344 + 7 1 0 -0.855589 2.142504 -0.006856 + 8 1 0 -0.855111 -2.143071 -0.006870 + 9 1 0 1.593069 -2.139857 -0.017629 + 10 1 0 1.592148 2.140202 -0.017629 + 11 16 0 -2.842224 0.000133 0.007503 + 12 6 0 3.298797 0.000264 0.017173 + 13 1 0 3.675426 0.003516 1.046407 + 14 1 0 3.706224 -0.886521 -0.475798 + 15 1 0 3.706315 0.883882 -0.481392 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.6253273 0.9734538 0.8341683 + Standard basis: 6-311+G(d,p) (5D, 7F) + There are 234 symmetry adapted cartesian basis functions of A symmetry. + There are 226 symmetry adapted basis functions of A symmetry. + 226 basis functions, 358 primitive gaussians, 234 cartesian basis functions + 33 alpha electrons 33 beta electrons + nuclear repulsion energy 381.1021014093 Hartrees. + NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 381.0952689549 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 15. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 -0.328629 1.193042 -0.004797 + 2 C 2 1.8500 1.000 -1.074186 -0.000308 0.000123 + 3 C 3 1.8500 1.000 -0.327985 -1.193680 -0.004799 + 4 C 4 1.8500 1.000 1.062780 -1.190599 -0.011333 + 5 C 5 1.8500 1.000 1.792185 0.000265 -0.011736 + 6 C 6 1.8500 1.000 1.062553 1.190553 -0.011344 + 7 H 7 1.2000 1.000 -0.855589 2.142504 -0.006856 + 8 H 8 1.2000 1.000 -0.855111 -2.143071 -0.006870 + 9 H 9 1.2000 1.000 1.593069 -2.139857 -0.017629 + 10 H 10 1.2000 1.000 1.592148 2.140202 -0.017629 + 11 S 11 2.4900 1.000 -2.842224 0.000133 0.007503 + 12 C 12 1.8500 1.000 3.298797 0.000264 0.017173 + 13 H 13 1.2000 1.000 3.675426 0.003516 1.046407 + 14 H 14 1.2000 1.000 3.706224 -0.886521 -0.475798 + 15 H 15 1.2000 1.000 3.706315 0.883882 -0.481392 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 381.0919312125 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 226 RedAO= T EigKep= 2.59D-06 NBF= 226 + NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 5622483. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1343. + Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1363 251. + Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1343. + Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1363 251. + Error on total polarization charges = 0.04824 + SCF Done: E(RwB97XD) = -669.273447829 A.U. after 1 cycles + NFock= 1 Conv=0.70D-09 -V/T= 2.0027 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.09 + (included in total energy above) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 226 + NBasis= 226 NAE= 33 NBE= 33 NFC= 0 NFV= 0 + NROrb= 226 NOA= 33 NOB= 33 NVA= 193 NVB= 193 + + **** Warning!!: The largest alpha MO coefficient is 0.15602016D+03 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 16 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.7810, EpsInf= 2.0678) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.7810, EpsInf= 2.0678) + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=683459474. + There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 45 vectors produced by pass 0 Test12= 1.33D-14 2.08D-09 XBig12= 8.82D+01 5.81D+00. + AX will form 45 AO Fock derivatives at one time. + 45 vectors produced by pass 1 Test12= 1.33D-14 2.08D-09 XBig12= 6.93D+00 8.57D-01. + 45 vectors produced by pass 2 Test12= 1.33D-14 2.08D-09 XBig12= 1.94D-01 1.58D-01. + 45 vectors produced by pass 3 Test12= 1.33D-14 2.08D-09 XBig12= 3.30D-03 1.76D-02. + 45 vectors produced by pass 4 Test12= 1.33D-14 2.08D-09 XBig12= 6.35D-05 1.68D-03. + 45 vectors produced by pass 5 Test12= 1.33D-14 2.08D-09 XBig12= 1.50D-06 2.41D-04. + 45 vectors produced by pass 6 Test12= 1.33D-14 2.08D-09 XBig12= 1.51D-08 2.85D-05. + 22 vectors produced by pass 7 Test12= 1.33D-14 2.08D-09 XBig12= 7.97D-11 2.09D-06. + 3 vectors produced by pass 8 Test12= 1.33D-14 2.08D-09 XBig12= 4.06D-13 1.11D-07. + 3 vectors produced by pass 9 Test12= 1.33D-14 2.08D-09 XBig12= 2.17D-15 5.58D-09. + InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 + Solved reduced A of dimension 343 with 48 vectors. + Isotropic polarizability for W= 0.000000 171.28 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -88.91833 -10.29445 -10.27822 -10.27177 -10.27174 + Alpha occ. eigenvalues -- -10.26621 -10.26617 -10.26519 -7.95900 -5.90882 + Alpha occ. eigenvalues -- -5.90165 -5.90071 -0.94790 -0.86510 -0.82989 + Alpha occ. eigenvalues -- -0.78484 -0.70714 -0.68440 -0.64420 -0.55335 + Alpha occ. eigenvalues -- -0.53731 -0.51793 -0.49551 -0.48564 -0.45587 + Alpha occ. eigenvalues -- -0.44410 -0.43928 -0.40144 -0.37874 -0.33637 + Alpha occ. eigenvalues -- -0.32076 -0.25668 -0.23581 + Alpha virt. eigenvalues -- 0.06389 0.06497 0.06634 0.07772 0.08823 + Alpha virt. eigenvalues -- 0.09412 0.10837 0.10958 0.11119 0.11395 + Alpha virt. eigenvalues -- 0.12354 0.13390 0.14755 0.14903 0.15474 + Alpha virt. eigenvalues -- 0.16068 0.16442 0.19204 0.19911 0.20136 + Alpha virt. eigenvalues -- 0.20652 0.20833 0.21527 0.22790 0.23172 + Alpha virt. eigenvalues -- 0.23288 0.23953 0.25229 0.25835 0.26530 + Alpha virt. eigenvalues -- 0.26574 0.28273 0.28630 0.28706 0.28941 + Alpha virt. eigenvalues -- 0.30522 0.30552 0.30959 0.32183 0.33573 + Alpha virt. eigenvalues -- 0.34352 0.34623 0.35717 0.37963 0.38462 + Alpha virt. eigenvalues -- 0.40573 0.43160 0.43209 0.44837 0.47301 + Alpha virt. eigenvalues -- 0.49157 0.52483 0.54962 0.55826 0.59775 + Alpha virt. eigenvalues -- 0.60632 0.62627 0.63167 0.64961 0.65310 + Alpha virt. eigenvalues -- 0.66978 0.67024 0.70409 0.70670 0.71443 + Alpha virt. eigenvalues -- 0.72302 0.73963 0.74890 0.76212 0.76969 + Alpha virt. eigenvalues -- 0.78357 0.79912 0.81799 0.83002 0.83504 + Alpha virt. eigenvalues -- 0.87657 0.88622 0.93606 0.94400 0.94803 + Alpha virt. eigenvalues -- 0.95706 0.95925 0.96228 0.97065 0.97482 + Alpha virt. eigenvalues -- 1.01678 1.02229 1.04586 1.07510 1.08667 + Alpha virt. eigenvalues -- 1.10517 1.11184 1.16907 1.18439 1.18606 + Alpha virt. eigenvalues -- 1.19455 1.24307 1.29005 1.38966 1.40533 + Alpha virt. eigenvalues -- 1.45924 1.46057 1.50816 1.56670 1.58573 + Alpha virt. eigenvalues -- 1.62418 1.63111 1.65710 1.66193 1.67190 + Alpha virt. eigenvalues -- 1.70067 1.71095 1.74544 1.75672 1.76800 + Alpha virt. eigenvalues -- 1.77881 1.84678 1.84817 1.86665 1.87947 + Alpha virt. eigenvalues -- 1.90650 1.92479 1.97541 1.99734 2.01943 + Alpha virt. eigenvalues -- 2.02047 2.03820 2.04846 2.08216 2.08740 + Alpha virt. eigenvalues -- 2.12301 2.15341 2.17355 2.19109 2.21063 + Alpha virt. eigenvalues -- 2.27217 2.29522 2.32066 2.42343 2.43983 + Alpha virt. eigenvalues -- 2.46653 2.51469 2.52157 2.54770 2.60140 + Alpha virt. eigenvalues -- 2.65910 2.69786 2.70973 2.71318 2.75916 + Alpha virt. eigenvalues -- 2.77796 2.79475 2.82439 2.82968 2.84885 + Alpha virt. eigenvalues -- 2.87903 2.88826 2.91918 2.95545 2.99493 + Alpha virt. eigenvalues -- 3.00076 3.03137 3.05239 3.06111 3.21201 + Alpha virt. eigenvalues -- 3.25294 3.27312 3.35375 3.45743 3.54567 + Alpha virt. eigenvalues -- 3.60927 3.67683 3.77157 3.91810 3.93586 + Alpha virt. eigenvalues -- 3.93823 4.09842 4.24884 4.25208 4.44799 + Alpha virt. eigenvalues -- 4.94904 8.10880 17.54041 17.61918 17.72742 + Alpha virt. eigenvalues -- 23.69153 24.05552 24.09293 24.10269 24.20311 + Alpha virt. eigenvalues -- 24.25236 24.33322 189.35924 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 8.029560 -0.512090 -1.025106 -1.269414 0.382296 0.228853 + 2 C -0.512090 8.413216 -0.509882 -0.043566 -1.022369 -0.040534 + 3 C -1.025106 -0.509882 8.024575 0.230080 0.380143 -1.265432 + 4 C -1.269414 -0.043566 0.230080 7.718906 -0.453286 -0.085811 + 5 C 0.382296 -1.022369 0.380143 -0.453286 7.843102 -0.452993 + 6 C 0.228853 -0.040534 -1.265432 -0.085811 -0.452993 7.715244 + 7 H 0.388663 -0.035067 0.034806 -0.010552 0.028759 -0.043907 + 8 H 0.034761 -0.035016 0.388574 -0.043711 0.028665 -0.010587 + 9 H -0.002209 0.003392 0.003745 0.361246 -0.029626 -0.007221 + 10 H 0.003480 0.003404 -0.002271 -0.007219 -0.029797 0.361644 + 11 S 0.335132 -1.328399 0.332492 0.140309 0.030813 0.140084 + 12 C -0.163877 0.053580 -0.162331 0.205122 -1.431626 0.200995 + 13 H -0.000586 -0.003014 -0.000512 -0.043606 0.121862 -0.043846 + 14 H 0.001935 0.000251 0.031982 0.167459 -0.158369 -0.120027 + 15 H 0.031851 0.000247 0.001913 -0.119869 -0.157546 0.167088 + 7 8 9 10 11 12 + 1 C 0.388663 0.034761 -0.002209 0.003480 0.335132 -0.163877 + 2 C -0.035067 -0.035016 0.003392 0.003404 -1.328399 0.053580 + 3 C 0.034806 0.388574 0.003745 -0.002271 0.332492 -0.162331 + 4 C -0.010552 -0.043711 0.361246 -0.007219 0.140309 0.205122 + 5 C 0.028759 0.028665 -0.029626 -0.029797 0.030813 -1.431626 + 6 C -0.043907 -0.010587 -0.007221 0.361644 0.140084 0.200995 + 7 H 0.486043 -0.000210 0.000032 -0.005834 -0.029868 0.010497 + 8 H -0.000210 0.485977 -0.005832 0.000032 -0.029754 0.010481 + 9 H 0.000032 -0.005832 0.478366 -0.000143 0.000113 0.026567 + 10 H -0.005834 0.000032 -0.000143 0.478342 0.000116 0.026672 + 11 S -0.029868 -0.029754 0.000113 0.000116 17.587029 -0.053066 + 12 C 0.010497 0.010481 0.026567 0.026672 -0.053066 6.710595 + 13 H 0.000003 0.000003 0.000248 0.000248 0.000065 0.331097 + 14 H 0.000008 -0.000008 0.000080 0.000253 -0.000019 0.446108 + 15 H -0.000008 0.000008 0.000254 0.000073 -0.000019 0.445556 + 13 14 15 + 1 C -0.000586 0.001935 0.031851 + 2 C -0.003014 0.000251 0.000247 + 3 C -0.000512 0.031982 0.001913 + 4 C -0.043606 0.167459 -0.119869 + 5 C 0.121862 -0.158369 -0.157546 + 6 C -0.043846 -0.120027 0.167088 + 7 H 0.000003 0.000008 -0.000008 + 8 H 0.000003 -0.000008 0.000008 + 9 H 0.000248 0.000080 0.000254 + 10 H 0.000248 0.000253 0.000073 + 11 S 0.000065 -0.000019 -0.000019 + 12 C 0.331097 0.446108 0.445556 + 13 H 0.494469 -0.024275 -0.024373 + 14 H -0.024275 0.514535 -0.026801 + 15 H -0.024373 -0.026801 0.514731 + Mulliken charges: + 1 + 1 C -0.463249 + 2 C 1.055845 + 3 C -0.462777 + 4 C -0.746089 + 5 C 0.919972 + 6 C -0.743549 + 7 H 0.176635 + 8 H 0.176618 + 9 H 0.170990 + 10 H 0.171001 + 11 S -1.125029 + 12 C -0.656370 + 13 H 0.192218 + 14 H 0.166888 + 15 H 0.166896 + Sum of Mulliken charges = -1.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.286614 + 2 C 1.055845 + 3 C -0.286159 + 4 C -0.575099 + 5 C 0.919972 + 6 C -0.572548 + 11 S -1.125029 + 12 C -0.130368 + APT charges: + 1 + 1 C -0.280512 + 2 C 0.596461 + 3 C -0.279803 + 4 C 0.045418 + 5 C -0.114127 + 6 C 0.045859 + 7 H 0.042524 + 8 H 0.042540 + 9 H 0.029597 + 10 H 0.029580 + 11 S -1.138824 + 12 C 0.094895 + 13 H -0.054310 + 14 H -0.029559 + 15 H -0.029738 + Sum of APT charges = -1.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.237988 + 2 C 0.596461 + 3 C -0.237263 + 4 C 0.075015 + 5 C -0.114127 + 6 C 0.075439 + 11 S -1.138824 + 12 C -0.018711 + Electronic spatial extent (au): = 1369.1374 + Charge= -1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 12.8847 Y= 0.0005 Z= 0.0215 Tot= 12.8848 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -92.9194 YY= -57.2586 ZZ= -64.6624 + XY= -0.0013 XZ= 0.1968 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -21.3059 YY= 14.3548 ZZ= 6.9511 + XY= -0.0013 XZ= 0.1968 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 143.4181 YYY= -0.0007 ZZZ= 0.8379 XYY= 18.9484 + XXY= 0.0058 XXZ= 0.0059 XZZ= 14.4533 YZZ= 0.0076 + YYZ= -0.7867 XYZ= -0.0003 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1921.9852 YYYY= -322.8364 ZZZZ= -98.1071 XXXY= -0.0508 + XXXZ= 0.8960 YYYX= -0.0228 YYYZ= -0.0006 ZZZX= 3.3656 + ZZZY= 0.0009 XXYY= -342.5284 XXZZ= -311.8723 YYZZ= -82.2530 + XXYZ= -0.0011 YYXZ= -2.5045 ZZXY= 0.0254 + N-N= 3.810919312125D+02 E-N=-2.350063434339D+03 KE= 6.674632216197D+02 + Exact polarizability: 236.163 0.015 167.603 0.345 -0.001 110.076 + Approx polarizability: 158.326 0.005 123.167 0.210 -0.000 81.924 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -23.2505 -21.3240 -0.0033 -0.0030 -0.0023 31.9739 + Low frequencies --- 34.7501 109.5537 248.9712 + Diagonal vibrational polarizability: + 16.8816807 14.8577906 11.3163140 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 33.3374 109.5071 248.9711 + Red. masses -- 1.0365 4.7147 4.7525 + Frc consts -- 0.0007 0.0333 0.1736 + IR Inten -- 0.5507 0.6304 0.1156 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.02 0.00 -0.00 -0.21 -0.03 -0.18 0.00 + 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.14 -0.00 -0.19 -0.00 + 3 6 -0.00 -0.00 -0.02 0.00 -0.00 -0.21 0.03 -0.18 -0.00 + 4 6 0.00 -0.00 -0.02 0.00 -0.00 -0.14 0.07 -0.12 0.00 + 5 6 -0.00 -0.01 0.00 0.00 -0.00 -0.02 0.00 -0.07 0.00 + 6 6 -0.00 -0.00 0.02 0.00 0.00 -0.14 -0.06 -0.12 -0.00 + 7 1 0.00 -0.00 0.04 0.00 -0.00 -0.23 -0.09 -0.22 0.00 + 8 1 -0.00 -0.00 -0.04 0.00 0.00 -0.24 0.09 -0.22 -0.00 + 9 1 -0.00 -0.00 -0.04 0.00 0.00 -0.11 0.11 -0.09 0.00 + 10 1 0.00 -0.00 0.04 0.00 -0.00 -0.11 -0.11 -0.09 -0.00 + 11 16 -0.00 0.00 -0.00 0.00 0.00 0.18 -0.00 0.21 0.00 + 12 6 0.00 0.01 -0.00 -0.01 0.00 0.31 -0.00 0.27 0.00 + 13 1 0.00 0.59 -0.00 -0.26 0.01 0.40 -0.00 0.33 0.00 + 14 1 -0.01 -0.27 0.50 0.11 -0.00 0.42 0.25 0.42 -0.05 + 15 1 0.00 -0.27 -0.50 0.11 -0.00 0.41 -0.25 0.42 0.05 + 4 5 6 + A A A + Frequencies -- 297.4461 376.7352 386.0125 + Red. masses -- 4.0548 2.9363 9.6702 + Frc consts -- 0.2114 0.2455 0.8490 + IR Inten -- 4.1550 0.4936 18.1535 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.17 0.09 0.09 0.02 -0.08 0.09 -0.01 + 2 6 -0.01 0.00 -0.23 0.00 0.15 0.00 0.15 -0.00 -0.02 + 3 6 -0.00 0.00 -0.17 -0.09 0.09 -0.02 -0.07 -0.10 -0.01 + 4 6 0.00 0.00 0.17 -0.09 -0.12 0.02 -0.13 -0.08 0.02 + 5 6 0.01 -0.00 0.28 -0.00 -0.16 0.00 -0.30 0.00 0.01 + 6 6 0.00 -0.00 0.17 0.09 -0.12 -0.02 -0.14 0.09 0.02 + 7 1 0.00 -0.00 -0.26 0.23 0.17 0.03 -0.22 0.01 -0.01 + 8 1 0.00 0.00 -0.26 -0.23 0.17 -0.03 -0.22 -0.01 -0.01 + 9 1 -0.00 0.00 0.21 -0.22 -0.20 0.04 -0.01 -0.01 0.02 + 10 1 -0.00 -0.00 0.21 0.22 -0.20 -0.04 -0.02 0.02 0.03 + 11 16 -0.01 -0.00 0.07 0.00 -0.07 -0.00 0.40 0.00 0.00 + 12 6 0.02 -0.00 -0.14 -0.00 0.18 0.00 -0.37 -0.00 -0.01 + 13 1 0.41 -0.00 -0.29 -0.00 0.29 0.00 -0.34 -0.00 -0.02 + 14 1 -0.16 0.01 -0.31 0.30 0.33 -0.02 -0.38 -0.00 -0.02 + 15 1 -0.17 -0.01 -0.31 -0.30 0.33 0.02 -0.38 -0.01 -0.02 + 7 8 9 + A A A + Frequencies -- 418.8273 505.4230 638.6574 + Red. masses -- 2.9523 2.4634 5.4092 + Frc consts -- 0.3051 0.3708 1.2999 + IR Inten -- 0.0255 44.5483 54.4829 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.01 0.21 -0.00 -0.00 -0.04 -0.18 -0.08 0.01 + 2 6 0.00 -0.01 0.00 -0.00 -0.00 0.26 -0.20 -0.00 -0.01 + 3 6 0.01 -0.01 -0.21 -0.00 0.00 -0.04 -0.18 0.08 0.01 + 4 6 0.01 0.01 0.21 -0.00 0.00 -0.08 -0.17 0.12 -0.01 + 5 6 0.00 0.01 -0.00 -0.00 0.00 0.22 0.12 0.00 -0.01 + 6 6 -0.01 0.01 -0.21 -0.00 -0.00 -0.08 -0.16 -0.12 -0.01 + 7 1 -0.02 -0.01 0.45 -0.01 -0.00 -0.41 -0.13 -0.06 0.05 + 8 1 0.02 -0.01 -0.45 -0.01 0.00 -0.41 -0.14 0.06 0.05 + 9 1 0.02 0.02 0.46 -0.01 0.00 -0.47 -0.36 0.01 0.02 + 10 1 -0.02 0.02 -0.46 -0.01 -0.00 -0.47 -0.36 -0.01 0.02 + 11 16 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.16 -0.00 -0.00 + 12 6 -0.00 -0.02 0.00 0.00 -0.00 0.01 0.33 0.00 0.01 + 13 1 -0.00 -0.02 0.00 0.23 -0.00 -0.08 0.35 0.00 0.00 + 14 1 -0.01 -0.02 0.00 -0.10 0.00 -0.09 0.33 0.00 0.00 + 15 1 0.01 -0.02 0.00 -0.10 -0.00 -0.09 0.33 -0.00 0.00 + 10 11 12 + A A A + Frequencies -- 654.5354 728.6076 815.5719 + Red. masses -- 6.9724 3.3704 4.8473 + Frc consts -- 1.7599 1.0542 1.8997 + IR Inten -- 0.3788 0.1232 6.0869 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.29 -0.21 -0.00 -0.00 -0.01 -0.15 0.09 -0.27 0.03 + 2 6 0.00 -0.12 0.00 -0.01 -0.00 0.25 -0.14 -0.00 -0.05 + 3 6 -0.29 -0.21 0.00 -0.00 0.01 -0.15 0.09 0.27 0.03 + 4 6 -0.29 0.21 -0.00 -0.00 0.01 0.17 0.03 0.22 0.02 + 5 6 -0.00 0.11 0.00 0.01 -0.00 -0.22 0.06 -0.00 0.00 + 6 6 0.29 0.21 0.00 -0.00 -0.01 0.17 0.03 -0.22 0.02 + 7 1 0.17 -0.27 -0.01 0.00 -0.01 -0.48 0.34 -0.14 -0.12 + 8 1 -0.17 -0.27 0.01 0.00 0.01 -0.47 0.34 0.14 -0.12 + 9 1 -0.18 0.27 0.00 -0.01 0.00 0.30 -0.12 0.15 -0.16 + 10 1 0.19 0.27 -0.00 -0.01 -0.00 0.30 -0.12 -0.15 -0.16 + 11 16 -0.00 -0.03 0.00 0.00 -0.00 -0.01 0.04 -0.00 0.00 + 12 6 -0.00 0.05 -0.00 0.00 0.00 -0.04 -0.24 -0.00 -0.02 + 13 1 -0.00 0.09 -0.00 -0.30 0.00 0.07 -0.34 0.00 0.02 + 14 1 0.07 0.09 -0.01 0.14 -0.01 0.09 -0.25 -0.02 0.02 + 15 1 -0.07 0.10 0.01 0.14 0.01 0.09 -0.25 0.02 0.02 + 13 14 15 + A A A + Frequencies -- 831.9798 854.2931 966.3517 + Red. masses -- 1.5209 1.2526 1.2839 + Frc consts -- 0.6203 0.5386 0.7064 + IR Inten -- 88.5122 0.0153 0.6666 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.03 -0.09 0.00 -0.00 -0.08 0.00 0.00 0.08 + 2 6 -0.01 -0.00 0.12 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 + 3 6 0.01 0.03 -0.09 -0.00 -0.00 0.08 0.00 -0.00 0.08 + 4 6 0.00 0.02 -0.07 -0.00 -0.00 0.07 -0.00 0.00 -0.08 + 5 6 0.00 -0.00 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 6 6 0.00 -0.02 -0.07 0.00 -0.00 -0.07 -0.00 -0.00 -0.08 + 7 1 0.04 -0.01 0.47 0.00 0.00 0.52 0.00 0.00 -0.47 + 8 1 0.04 0.01 0.47 -0.00 0.00 -0.52 0.00 -0.00 -0.47 + 9 1 -0.00 0.02 0.47 -0.00 -0.00 -0.47 0.01 0.00 0.48 + 10 1 -0.00 -0.02 0.47 0.00 -0.00 0.47 0.01 -0.00 0.49 + 11 16 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 12 6 -0.03 -0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.03 + 13 1 0.17 0.00 -0.05 -0.00 -0.01 0.00 0.17 0.00 -0.04 + 14 1 -0.12 0.01 -0.08 -0.01 -0.00 0.00 -0.08 0.02 -0.07 + 15 1 -0.12 -0.01 -0.08 0.01 -0.00 -0.00 -0.08 -0.02 -0.07 + 16 17 18 + A A A + Frequencies -- 995.3350 1005.1280 1034.0719 + Red. masses -- 1.3608 1.4155 2.9869 + Frc consts -- 0.7943 0.8426 1.8818 + IR Inten -- 0.1093 1.7505 8.4765 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.09 -0.03 0.03 0.01 0.02 -0.19 0.00 + 2 6 0.00 -0.00 -0.00 0.00 -0.04 0.00 -0.05 -0.00 -0.00 + 3 6 0.00 0.00 0.09 0.03 0.03 -0.01 0.02 0.19 0.00 + 4 6 0.00 0.01 -0.09 0.00 0.06 0.01 0.04 -0.22 -0.01 + 5 6 -0.00 -0.01 -0.00 -0.00 -0.06 -0.00 -0.04 0.00 0.01 + 6 6 -0.00 0.01 0.09 -0.00 0.06 -0.01 0.04 0.22 -0.01 + 7 1 -0.01 -0.00 0.46 -0.15 -0.04 -0.05 -0.29 -0.37 -0.01 + 8 1 0.01 -0.00 -0.47 0.15 -0.04 0.05 -0.28 0.37 -0.01 + 9 1 0.01 0.01 0.51 -0.00 0.07 -0.08 -0.22 -0.37 0.03 + 10 1 -0.01 0.01 -0.51 0.00 0.07 0.08 -0.22 0.37 0.03 + 11 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 + 12 6 0.00 -0.02 0.00 0.00 -0.15 0.00 0.02 -0.00 -0.01 + 13 1 0.00 0.04 -0.00 -0.00 0.29 -0.00 -0.03 0.00 0.01 + 14 1 0.08 0.02 -0.01 0.61 0.17 -0.05 0.07 -0.00 0.03 + 15 1 -0.08 0.02 0.01 -0.61 0.17 0.05 0.07 0.00 0.03 + 19 20 21 + A A A + Frequencies -- 1065.6150 1103.4929 1127.8912 + Red. masses -- 1.5274 4.5032 1.2928 + Frc consts -- 1.0219 3.2308 0.9690 + IR Inten -- 27.4406 234.6564 21.7808 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.01 -0.01 0.03 -0.09 0.00 -0.06 0.03 0.00 + 2 6 -0.01 0.00 -0.00 0.47 -0.00 -0.00 0.00 -0.05 -0.00 + 3 6 0.01 0.01 -0.01 0.03 0.09 0.00 0.06 0.03 -0.00 + 4 6 0.00 -0.01 0.04 -0.13 0.11 0.00 -0.07 0.02 -0.00 + 5 6 -0.00 0.00 -0.14 -0.04 -0.00 -0.01 -0.00 -0.03 -0.00 + 6 6 0.00 0.01 0.04 -0.14 -0.11 0.00 0.07 0.02 0.00 + 7 1 -0.00 -0.02 0.02 -0.34 -0.33 -0.00 -0.43 -0.16 0.00 + 8 1 -0.00 0.02 0.02 -0.35 0.33 -0.00 0.43 -0.16 -0.00 + 9 1 -0.01 -0.02 -0.18 -0.34 0.02 -0.00 -0.47 -0.20 0.01 + 10 1 -0.01 0.02 -0.18 -0.34 -0.01 -0.00 0.47 -0.20 -0.01 + 11 16 -0.00 -0.00 0.00 -0.06 -0.00 0.00 -0.00 0.00 0.00 + 12 6 -0.01 0.00 0.15 0.05 -0.00 0.00 0.00 0.04 0.00 + 13 1 0.69 0.00 -0.11 0.05 0.00 0.00 0.00 -0.07 0.00 + 14 1 -0.33 0.09 -0.28 0.03 -0.00 -0.01 -0.12 -0.03 0.02 + 15 1 -0.33 -0.09 -0.28 0.03 0.00 -0.01 0.12 -0.03 -0.02 + 22 23 24 + A A A + Frequencies -- 1198.0563 1243.1925 1281.6188 + Red. masses -- 1.1189 2.6244 4.6981 + Frc consts -- 0.9463 2.3898 4.5466 + IR Inten -- 2.6085 2.2861 15.4370 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.04 -0.02 -0.00 -0.07 0.07 -0.00 -0.12 -0.15 0.00 + 2 6 -0.02 -0.00 -0.00 0.02 0.00 0.00 0.00 0.39 -0.00 + 3 6 -0.04 0.02 -0.00 -0.07 -0.07 -0.00 0.12 -0.15 -0.00 + 4 6 0.04 0.03 0.00 0.06 0.01 -0.00 -0.14 -0.12 -0.00 + 5 6 0.00 -0.00 -0.00 0.32 0.00 0.00 -0.00 0.21 -0.00 + 6 6 0.04 -0.03 0.00 0.06 -0.01 -0.00 0.14 -0.12 0.00 + 7 1 -0.42 -0.23 0.00 -0.35 -0.07 0.00 -0.37 -0.30 -0.00 + 8 1 -0.42 0.23 0.00 -0.35 0.07 0.00 0.37 -0.30 0.00 + 9 1 0.45 0.25 -0.01 -0.35 -0.24 0.01 0.24 0.09 -0.00 + 10 1 0.45 -0.25 -0.01 -0.35 0.24 0.01 -0.23 0.08 0.00 + 11 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 12 6 0.00 0.00 0.00 -0.12 -0.00 -0.00 0.00 -0.05 0.00 + 13 1 -0.00 -0.00 0.00 -0.25 0.00 0.04 0.00 0.17 -0.00 + 14 1 -0.01 0.00 -0.01 -0.29 -0.05 -0.02 0.17 0.05 -0.04 + 15 1 -0.01 -0.00 -0.01 -0.29 0.05 -0.02 -0.16 0.05 0.04 + 25 26 27 + A A A + Frequencies -- 1322.8170 1411.6372 1426.6117 + Red. masses -- 1.4567 1.2736 2.5530 + Frc consts -- 1.5018 1.4953 3.0614 + IR Inten -- 0.1526 2.6504 0.4733 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.08 -0.04 0.00 -0.00 0.01 0.00 -0.16 0.02 0.00 + 2 6 0.00 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.10 -0.00 + 3 6 0.08 -0.04 -0.00 -0.00 -0.01 0.00 0.16 0.02 -0.00 + 4 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.18 0.01 0.00 + 5 6 -0.00 0.15 -0.00 0.03 -0.00 -0.00 -0.00 -0.11 -0.00 + 6 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.18 0.01 -0.00 + 7 1 0.45 0.25 -0.00 -0.06 -0.02 -0.00 0.22 0.25 -0.00 + 8 1 -0.44 0.25 0.00 -0.06 0.02 -0.00 -0.21 0.25 0.00 + 9 1 -0.39 -0.22 0.00 -0.05 -0.02 -0.00 0.35 0.32 0.00 + 10 1 0.39 -0.22 -0.00 -0.05 0.02 -0.00 -0.35 0.32 -0.00 + 11 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 + 12 6 0.00 -0.04 0.00 -0.15 -0.00 -0.01 -0.00 0.06 0.00 + 13 1 -0.00 0.14 -0.00 0.56 0.00 -0.25 0.00 -0.35 0.00 + 14 1 0.09 0.03 -0.05 0.48 0.15 0.20 0.03 -0.04 0.18 + 15 1 -0.09 0.04 0.05 0.48 -0.15 0.21 -0.03 -0.04 -0.18 + 28 29 30 + A A A + Frequencies -- 1473.3272 1478.3020 1519.0047 + Red. masses -- 1.0467 1.1108 2.5330 + Frc consts -- 1.3387 1.4303 3.4436 + IR Inten -- 13.3656 18.2236 241.9494 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.15 -0.11 0.00 + 2 6 0.00 0.00 -0.00 0.00 -0.04 -0.00 0.15 -0.00 -0.00 + 3 6 -0.00 0.00 0.00 0.01 0.02 0.00 -0.15 0.11 0.00 + 4 6 -0.01 -0.01 0.00 -0.04 -0.01 0.00 -0.04 -0.10 -0.00 + 5 6 -0.00 0.00 -0.02 0.00 -0.02 -0.00 0.15 0.00 0.00 + 6 6 -0.01 0.01 0.00 0.04 -0.01 -0.00 -0.04 0.10 -0.00 + 7 1 0.02 0.01 -0.00 -0.01 0.03 0.00 0.46 0.22 -0.00 + 8 1 0.02 -0.01 -0.00 0.01 0.03 -0.00 0.46 -0.22 -0.00 + 9 1 0.03 0.01 -0.00 0.11 0.07 -0.00 0.39 0.12 0.00 + 10 1 0.03 -0.01 -0.00 -0.10 0.07 0.00 0.39 -0.12 0.00 + 11 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 12 6 0.02 0.00 -0.05 0.00 -0.04 -0.00 -0.05 0.00 0.00 + 13 1 0.31 -0.00 -0.14 0.00 0.68 -0.00 -0.00 -0.00 -0.02 + 14 1 -0.25 -0.40 0.47 -0.31 0.04 -0.38 0.02 0.05 -0.02 + 15 1 -0.25 0.40 0.46 0.31 0.05 0.38 0.02 -0.05 -0.02 + 31 32 33 + A A A + Frequencies -- 1607.6584 1662.0081 3033.3404 + Red. masses -- 5.9075 6.1039 1.0396 + Frc consts -- 8.9959 9.9340 5.6359 + IR Inten -- 3.1598 66.2472 74.0274 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.11 0.19 -0.00 -0.26 -0.04 0.00 -0.00 0.00 -0.00 + 2 6 -0.00 -0.29 0.00 0.12 -0.00 -0.00 0.00 0.00 -0.00 + 3 6 -0.11 0.19 0.00 -0.26 0.04 0.00 -0.00 -0.00 -0.00 + 4 6 -0.09 -0.22 -0.00 0.33 0.11 -0.00 0.00 -0.00 -0.00 + 5 6 -0.00 0.39 0.00 -0.27 0.00 -0.00 0.00 0.00 0.00 + 6 6 0.09 -0.22 0.00 0.32 -0.11 -0.00 0.00 0.00 -0.00 + 7 1 -0.31 -0.03 0.00 0.13 0.19 -0.00 0.00 -0.00 0.00 + 8 1 0.30 -0.03 -0.00 0.13 -0.19 -0.00 0.00 0.00 0.00 + 9 1 0.29 -0.03 -0.00 -0.37 -0.27 -0.00 -0.00 0.01 0.00 + 10 1 -0.29 -0.03 0.00 -0.37 0.27 -0.00 -0.00 -0.01 0.00 + 11 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 12 6 0.00 -0.03 -0.00 0.05 -0.00 0.00 -0.05 -0.00 -0.02 + 13 1 -0.00 -0.17 0.00 0.07 -0.00 -0.01 0.24 0.00 0.70 + 14 1 0.26 0.02 0.12 0.02 -0.02 0.02 0.17 -0.38 -0.22 + 15 1 -0.25 0.02 -0.12 0.02 0.02 0.02 0.17 0.38 -0.22 + 34 35 36 + A A A + Frequencies -- 3097.0096 3122.6439 3162.4625 + Red. masses -- 1.0982 1.1031 1.0883 + Frc consts -- 6.2058 6.3374 6.4130 + IR Inten -- 34.0179 35.7290 12.5697 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 + 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.00 + 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.05 -0.00 + 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.05 0.00 + 7 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.15 -0.27 0.00 + 8 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.15 -0.28 -0.00 + 9 1 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.31 0.55 0.00 + 10 1 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.31 0.55 -0.00 + 11 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 12 6 0.01 -0.00 -0.09 0.00 -0.09 0.00 0.00 -0.00 -0.00 + 13 1 0.23 0.00 0.62 0.00 -0.02 0.00 0.00 -0.00 0.00 + 14 1 -0.19 0.44 0.23 -0.26 0.57 0.33 -0.00 0.01 0.00 + 15 1 -0.19 -0.44 0.23 0.26 0.56 -0.33 0.00 0.01 -0.01 + 37 38 39 + A A A + Frequencies -- 3163.0198 3182.1888 3186.3223 + Red. masses -- 1.0880 1.0942 1.0947 + Frc consts -- 6.4132 6.5282 6.5481 + IR Inten -- 44.8414 71.8635 0.0698 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.03 -0.00 0.03 -0.05 0.00 0.03 -0.05 0.00 + 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 3 6 -0.01 -0.03 -0.00 -0.03 -0.05 -0.00 0.03 0.05 0.00 + 4 6 -0.02 0.05 0.00 0.02 -0.02 -0.00 -0.02 0.03 0.00 + 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 6 6 -0.02 -0.05 0.00 -0.02 -0.02 0.00 -0.02 -0.03 0.00 + 7 1 0.16 -0.30 0.00 -0.30 0.55 -0.00 -0.30 0.55 -0.00 + 8 1 0.16 0.30 0.00 0.31 0.56 0.00 -0.30 -0.53 -0.00 + 9 1 0.30 -0.54 -0.00 -0.16 0.28 0.00 0.17 -0.29 -0.00 + 10 1 0.30 0.54 -0.00 0.15 0.27 -0.00 0.17 0.30 -0.00 + 11 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 13 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 14 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 15 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 16 and mass 31.97207 + Atom 12 has atomic number 6 and mass 12.00000 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 1 and mass 1.00783 + Molecular mass: 123.02685 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 320.824211853.956672163.52165 + X 1.00000 0.00000 0.00050 + Y -0.00000 1.00000 0.00000 + Z -0.00050 -0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.26997 0.04672 0.04003 + Rotational constants (GHZ): 5.62533 0.97345 0.83417 + Zero-point vibrational energy 309647.5 (Joules/Mol) + 74.00752 (Kcal/Mol) + Warning -- explicit consideration of 8 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 47.97 157.56 358.21 427.96 542.04 + (Kelvin) 555.39 602.60 727.19 918.89 941.73 + 1048.30 1173.43 1197.03 1229.14 1390.36 + 1432.07 1446.15 1487.80 1533.18 1587.68 + 1622.78 1723.74 1788.68 1843.96 1903.24 + 2031.03 2052.58 2119.79 2126.95 2185.51 + 2313.06 2391.26 4364.30 4455.91 4492.79 + 4550.08 4550.88 4578.46 4584.41 + + Zero-point correction= 0.117938 (Hartree/Particle) + Thermal correction to Energy= 0.125330 + Thermal correction to Enthalpy= 0.126274 + Thermal correction to Gibbs Free Energy= 0.084935 + Sum of electronic and zero-point Energies= -669.155509 + Sum of electronic and thermal Energies= -669.148118 + Sum of electronic and thermal Enthalpies= -669.147174 + Sum of electronic and thermal Free Energies= -669.188513 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 78.646 27.012 87.005 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 40.336 + Rotational 0.889 2.981 28.644 + Vibrational 76.868 21.050 18.025 + Vibration 1 0.594 1.983 5.620 + Vibration 2 0.606 1.942 3.278 + Vibration 3 0.662 1.764 1.738 + Vibration 4 0.691 1.678 1.431 + Vibration 5 0.747 1.520 1.052 + Vibration 6 0.755 1.500 1.016 + Vibration 7 0.782 1.429 0.896 + Vibration 8 0.861 1.238 0.645 + Q Log10(Q) Ln(Q) + Total Bot 0.856443D-39 -39.067301 -89.955786 + Total V=0 0.151561D+16 15.180589 34.954597 + Vib (Bot) 0.393220D-52 -52.405365 -120.667812 + Vib (Bot) 1 0.620927D+01 0.793041 1.826044 + Vib (Bot) 2 0.187050D+01 0.271957 0.626205 + Vib (Bot) 3 0.784294D+00 -0.105521 -0.242972 + Vib (Bot) 4 0.640281D+00 -0.193630 -0.445849 + Vib (Bot) 5 0.481019D+00 -0.317837 -0.731848 + Vib (Bot) 6 0.466414D+00 -0.331229 -0.762682 + Vib (Bot) 7 0.419615D+00 -0.377149 -0.868417 + Vib (Bot) 8 0.323610D+00 -0.489978 -1.128215 + Vib (V=0) 0.695866D+02 1.842525 4.242572 + Vib (V=0) 1 0.672937D+01 0.827975 1.906482 + Vib (V=0) 2 0.243617D+01 0.386708 0.890428 + Vib (V=0) 3 0.143012D+01 0.155371 0.357756 + Vib (V=0) 4 0.131238D+01 0.118059 0.271841 + Vib (V=0) 5 0.119382D+01 0.076937 0.177154 + Vib (V=0) 6 0.118377D+01 0.073267 0.168704 + Vib (V=0) 7 0.115275D+01 0.061734 0.142147 + Vib (V=0) 8 0.109559D+01 0.039647 0.091290 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.536357D+08 7.729454 17.797725 + Rotational 0.406078D+06 5.608610 12.914301 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000207032 0.000157700 -0.000004373 + 2 6 -0.000000944 -0.000056005 0.000013042 + 3 6 -0.000245836 -0.000002913 -0.000001612 + 4 6 0.000149301 0.000135349 -0.000001964 + 5 6 0.000077308 -0.000184537 0.000010316 + 6 6 -0.000189447 0.000018008 -0.000001613 + 7 1 -0.000005470 -0.000018904 0.000001484 + 8 1 0.000039268 0.000001057 0.000001533 + 9 1 -0.000016873 -0.000029886 -0.000000872 + 10 1 0.000003306 0.000018865 -0.000001333 + 11 16 0.000057718 -0.000061762 0.000003032 + 12 6 -0.000062190 0.000016084 -0.000016069 + 13 1 -0.000002164 0.000001659 0.000000785 + 14 1 -0.000010798 0.000000617 -0.000002632 + 15 1 -0.000000210 0.000004668 0.000000277 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000245836 RMS 0.000076543 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000138008 RMS 0.000039718 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00010 0.01306 0.01619 0.01793 0.02054 + Eigenvalues --- 0.02278 0.02355 0.02678 0.02727 0.03661 + Eigenvalues --- 0.05625 0.05771 0.10996 0.11283 0.11712 + Eigenvalues --- 0.12065 0.12493 0.13991 0.14604 0.17077 + Eigenvalues --- 0.17701 0.18091 0.19373 0.19879 0.25043 + Eigenvalues --- 0.28857 0.32224 0.33305 0.33935 0.34459 + Eigenvalues --- 0.35306 0.35628 0.35670 0.35896 0.40720 + Eigenvalues --- 0.40890 0.45900 0.46708 0.50219 + Angle between quadratic step and forces= 36.26 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00024826 RMS(Int)= 0.00000004 + Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.65906 0.00012 0.00000 0.00041 0.00041 2.65947 + R2 2.62899 -0.00014 0.00000 -0.00046 -0.00046 2.62852 + R3 2.05205 -0.00001 0.00000 -0.00004 -0.00004 2.05200 + R4 2.65974 -0.00008 0.00000 -0.00032 -0.00032 2.65942 + R5 3.34114 -0.00006 0.00000 -0.00022 -0.00022 3.34092 + R6 2.62820 0.00009 0.00000 0.00038 0.00038 2.62858 + R7 2.05208 -0.00002 0.00000 -0.00008 -0.00008 2.05200 + R8 2.63899 -0.00010 0.00000 -0.00039 -0.00039 2.63860 + R9 2.05480 0.00002 0.00000 0.00006 0.00006 2.05486 + R10 2.63828 0.00009 0.00000 0.00037 0.00037 2.63865 + R11 2.84761 -0.00008 0.00000 -0.00025 -0.00025 2.84736 + R12 2.05481 0.00002 0.00000 0.00006 0.00006 2.05487 + R13 2.07111 0.00000 0.00000 0.00002 0.00002 2.07113 + R14 2.06612 -0.00000 0.00000 -0.00001 -0.00001 2.06612 + R15 2.06614 0.00000 0.00000 0.00000 0.00000 2.06614 + A1 2.12744 -0.00004 0.00000 -0.00017 -0.00017 2.12727 + A2 2.07649 0.00000 0.00000 -0.00014 -0.00014 2.07634 + A3 2.07925 0.00003 0.00000 0.00031 0.00031 2.07956 + A4 2.02434 0.00004 0.00000 0.00014 0.00014 2.02448 + A5 2.12898 0.00009 0.00000 0.00035 0.00035 2.12933 + A6 2.12986 -0.00012 0.00000 -0.00050 -0.00050 2.12937 + A7 2.12740 -0.00003 0.00000 -0.00012 -0.00012 2.12727 + A8 2.07594 0.00005 0.00000 0.00042 0.00042 2.07636 + A9 2.07984 -0.00002 0.00000 -0.00029 -0.00029 2.07955 + A10 2.12257 0.00001 0.00000 0.00007 0.00007 2.12264 + A11 2.07804 -0.00003 0.00000 -0.00035 -0.00035 2.07770 + A12 2.08257 0.00003 0.00000 0.00027 0.00027 2.08285 + A13 2.04212 0.00000 0.00000 -0.00007 -0.00007 2.04205 + A14 2.12024 0.00003 0.00000 0.00027 0.00027 2.12051 + A15 2.12059 -0.00003 0.00000 -0.00020 -0.00020 2.12039 + A16 2.12250 0.00002 0.00000 0.00014 0.00014 2.12264 + A17 2.07774 -0.00002 0.00000 -0.00003 -0.00003 2.07771 + A18 2.08295 -0.00000 0.00000 -0.00011 -0.00011 2.08284 + A19 1.94078 -0.00001 0.00000 -0.00002 -0.00002 1.94076 + A20 1.94327 -0.00001 0.00000 -0.00003 -0.00003 1.94324 + A21 1.94325 0.00000 0.00000 0.00003 0.00003 1.94328 + A22 1.87315 0.00001 0.00000 0.00001 0.00001 1.87316 + A23 1.87312 0.00000 0.00000 -0.00004 -0.00004 1.87309 + A24 1.88704 0.00001 0.00000 0.00005 0.00005 1.88709 + D1 -0.00223 -0.00000 0.00000 -0.00011 -0.00011 -0.00234 + D2 -3.14096 0.00000 0.00000 -0.00002 -0.00002 -3.14098 + D3 3.13577 -0.00000 0.00000 -0.00010 -0.00010 3.13566 + D4 -0.00297 0.00000 0.00000 -0.00001 -0.00001 -0.00298 + D5 -0.00138 0.00000 0.00000 0.00002 0.00002 -0.00135 + D6 3.13878 0.00000 0.00000 0.00001 0.00001 3.13879 + D7 -3.13937 0.00000 0.00000 0.00002 0.00002 -3.13935 + D8 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 + D9 0.00224 0.00000 0.00000 0.00011 0.00011 0.00235 + D10 -3.13575 0.00000 0.00000 0.00009 0.00009 -3.13566 + D11 3.14097 -0.00000 0.00000 0.00002 0.00002 3.14099 + D12 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00298 + D13 0.00136 -0.00000 0.00000 -0.00001 -0.00001 0.00134 + D14 -3.13877 -0.00000 0.00000 -0.00002 -0.00002 -3.13879 + D15 3.13934 0.00000 0.00000 0.00001 0.00001 3.13934 + D16 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 + D17 -0.00488 -0.00000 0.00000 -0.00008 -0.00008 -0.00495 + D18 3.11358 0.00000 0.00000 0.00002 0.00002 3.11360 + D19 3.13525 -0.00000 0.00000 -0.00008 -0.00008 3.13518 + D20 -0.02948 0.00000 0.00000 0.00002 0.00002 -0.02946 + D21 0.00488 0.00000 0.00000 0.00007 0.00007 0.00496 + D22 -3.13527 0.00000 0.00000 0.00009 0.00009 -3.13518 + D23 -3.11357 -0.00000 0.00000 -0.00003 -0.00003 -3.11359 + D24 0.02946 -0.00000 0.00000 -0.00001 -0.00001 0.02945 + D25 -1.56189 0.00000 0.00000 0.00029 0.00029 -1.56160 + D26 0.52609 -0.00000 0.00000 0.00026 0.00026 0.52635 + D27 2.63337 0.00000 0.00000 0.00033 0.00033 2.63370 + D28 1.55552 0.00000 0.00000 0.00039 0.00039 1.55591 + D29 -2.63968 0.00000 0.00000 0.00036 0.00036 -2.63932 + D30 -0.53240 0.00000 0.00000 0.00043 0.00043 -0.53197 + Item Value Threshold Converged? + Maximum Force 0.000138 0.000450 YES + RMS Force 0.000040 0.000300 YES + Maximum Displacement 0.000950 0.001800 YES + RMS Displacement 0.000248 0.001200 YES + Predicted change in Energy=-2.305478D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4071 -DE/DX = 0.0001 ! + ! R2 R(1,6) 1.3912 -DE/DX = -0.0001 ! + ! R3 R(1,7) 1.0859 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4075 -DE/DX = -0.0001 ! + ! R5 R(2,11) 1.7681 -DE/DX = -0.0001 ! + ! R6 R(3,4) 1.3908 -DE/DX = 0.0001 ! + ! R7 R(3,8) 1.0859 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.3965 -DE/DX = -0.0001 ! + ! R9 R(4,9) 1.0874 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.3961 -DE/DX = 0.0001 ! + ! R11 R(5,12) 1.5069 -DE/DX = -0.0001 ! + ! R12 R(6,10) 1.0874 -DE/DX = 0.0 ! + ! R13 R(12,13) 1.096 -DE/DX = 0.0 ! + ! R14 R(12,14) 1.0933 -DE/DX = 0.0 ! + ! R15 R(12,15) 1.0934 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 121.8935 -DE/DX = 0.0 ! + ! A2 A(2,1,7) 118.974 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 119.1322 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 115.9861 -DE/DX = 0.0 ! + ! A5 A(1,2,11) 121.9817 -DE/DX = 0.0001 ! + ! A6 A(3,2,11) 122.032 -DE/DX = -0.0001 ! + ! A7 A(2,3,4) 121.8908 -DE/DX = 0.0 ! + ! A8 A(2,3,8) 118.9428 -DE/DX = 0.0001 ! + ! A9 A(4,3,8) 119.1661 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 121.6141 -DE/DX = 0.0 ! + ! A11 A(3,4,9) 119.0632 -DE/DX = 0.0 ! + ! A12 A(5,4,9) 119.3226 -DE/DX = 0.0 ! + ! A13 A(4,5,6) 117.0047 -DE/DX = 0.0 ! + ! A14 A(4,5,12) 121.4806 -DE/DX = 0.0 ! + ! A15 A(6,5,12) 121.501 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 121.61 -DE/DX = 0.0 ! + ! A17 A(1,6,10) 119.0456 -DE/DX = 0.0 ! + ! A18 A(5,6,10) 119.3443 -DE/DX = 0.0 ! + ! A19 A(5,12,13) 111.1983 -DE/DX = 0.0 ! + ! A20 A(5,12,14) 111.3414 -DE/DX = 0.0 ! + ! A21 A(5,12,15) 111.3402 -DE/DX = 0.0 ! + ! A22 A(13,12,14) 107.3238 -DE/DX = 0.0 ! + ! A23 A(13,12,15) 107.3221 -DE/DX = 0.0 ! + ! A24 A(14,12,15) 108.1193 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) -0.1277 -DE/DX = 0.0 ! + ! D2 D(6,1,2,11) -179.964 -DE/DX = 0.0 ! + ! D3 D(7,1,2,3) 179.6662 -DE/DX = 0.0 ! + ! D4 D(7,1,2,11) -0.1701 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) -0.0788 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) 179.8391 -DE/DX = 0.0 ! + ! D7 D(7,1,6,5) -179.8724 -DE/DX = 0.0 ! + ! D8 D(7,1,6,10) 0.0455 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) 0.1282 -DE/DX = 0.0 ! + ! D10 D(1,2,3,8) -179.6654 -DE/DX = 0.0 ! + ! D11 D(11,2,3,4) 179.9644 -DE/DX = 0.0 ! + ! D12 D(11,2,3,8) 0.1708 -DE/DX = 0.0 ! + ! D13 D(2,3,4,5) 0.0777 -DE/DX = 0.0 ! + ! D14 D(2,3,4,9) -179.8386 -DE/DX = 0.0 ! + ! D15 D(8,3,4,5) 179.8709 -DE/DX = 0.0 ! + ! D16 D(8,3,4,9) -0.0454 -DE/DX = 0.0 ! + ! D17 D(3,4,5,6) -0.2793 -DE/DX = 0.0 ! + ! D18 D(3,4,5,12) 178.395 -DE/DX = 0.0 ! + ! D19 D(9,4,5,6) 179.6367 -DE/DX = 0.0 ! + ! D20 D(9,4,5,12) -1.689 -DE/DX = 0.0 ! + ! D21 D(4,5,6,1) 0.2799 -DE/DX = 0.0 ! + ! D22 D(4,5,6,10) -179.6378 -DE/DX = 0.0 ! + ! D23 D(12,5,6,1) -178.3942 -DE/DX = 0.0 ! + ! D24 D(12,5,6,10) 1.6882 -DE/DX = 0.0 ! + ! D25 D(4,5,12,13) -89.4897 -DE/DX = 0.0 ! + ! D26 D(4,5,12,14) 30.1426 -DE/DX = 0.0 ! + ! D27 D(4,5,12,15) 150.881 -DE/DX = 0.0 ! + ! D28 D(6,5,12,13) 89.125 -DE/DX = 0.0 ! + ! D29 D(6,5,12,14) -151.2427 -DE/DX = 0.0 ! + ! D30 D(6,5,12,15) -30.5043 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.506925D+01 0.128848D+02 0.429789D+02 + x 0.506914D+01 0.128845D+02 0.429779D+02 + y 0.329907D-01 0.838540D-01 0.279707D+00 + z 0.767508D-02 0.195081D-01 0.650720D-01 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.171281D+03 0.253812D+02 0.282404D+02 + aniso 0.109336D+03 0.162019D+02 0.180270D+02 + xx 0.236160D+03 0.349953D+02 0.389376D+02 + yx 0.458846D+00 0.679940D-01 0.756535D-01 + yy 0.167607D+03 0.248367D+02 0.276346D+02 + zx 0.325524D+00 0.482377D-01 0.536717D-01 + zy -0.128763D-01 -0.190807D-02 -0.212301D-02 + zz 0.110076D+03 0.163115D+02 0.181490D+02 + + ---------------------------------------------------------------------- + + 6 -0.00649477 2.23481544 -0.54915162 + 6 -0.00402621 -0.02026786 -1.95811431 + 6 0.02173974 -2.27534789 -0.54809669 + 6 0.03843007 -2.26951456 2.08004449 + 6 0.02740535 -0.01918126 3.45849701 + 6 0.01028709 2.23012222 2.07977634 + 1 -0.01549399 4.02905268 -1.54490303 + 1 0.03522124 -4.06935036 -1.54428999 + 1 0.06322501 -4.06326810 3.08205942 + 1 0.01260095 4.02471369 3.08060768 + 16 -0.02354640 -0.01943688 -5.29919314 + 6 -0.02247799 -0.01959780 6.30566898 + 1 -1.96626004 -0.02564398 7.02063408 + 1 0.92085385 -1.68953512 7.07398110 + 1 0.91048616 1.65604321 7.07425360 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.506925D+01 0.128848D+02 0.429789D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 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00000303,0.00006219,-0.00001608,0.00001607,0.00000216,-0.00000166,-0.0 + 0000078,0.00001080,-0.00000062,0.00000263,0.00000021,-0.00000467,-0.00 + 000028\\\@ + + + Money is a good servant but a bad master. + -- French Proverb + Job cpu time: 0 days 0 hours 42 minutes 39.7 seconds. + Elapsed time: 0 days 0 hours 1 minutes 47.7 seconds. + File lengths (MBytes): RWF= 720 Int= 0 D2E= 0 Chk= 24 Scr= 16 + Normal termination of Gaussian 16 at Fri Mar 15 07:44:51 2019. diff --git a/goodvibes/examples/pes/TolSH.log b/goodvibes/examples/pes/TolSH.log new file mode 100755 index 0000000..0deabef --- /dev/null +++ b/goodvibes/examples/pes/TolSH.log @@ -0,0 +1,4765 @@ +Job Start Time: Fri Mar 8 12:21:47 MST 2019 +SLURM Job ID: 1963761 +SLURM Job Name: TolSH + Entering Gaussian System, Link 0=/projects/rpaton@colostate.edu/g16/g16 + Initial command: + /projects/rpaton@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/jvalegre@colostate.edu/1963761/Gau-300724.inp" -scrdir="/gpfs/summit/scratch/jvalegre@colostate.edu/1963761/" + Entering Link 1 = /projects/rpaton@colostate.edu/g16/l1.exe PID= 300725. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 8-Mar-2019 + ****************************************** + %chk=Aro_anti_DATS_NH_TS_opt.chk + %mem=98GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ---------------------------------------------------------------------- + # opt=maxcycles=200 freq=noraman wb97xd/6-311+g(d,p) geom=connectivity + scrf=(solvent=n,n-DiMethylAcetamide,smd) + ---------------------------------------------------------------------- + 1/6=200,18=20,19=15,26=3,38=1,57=2/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=147,74=-58/1,2,3; + 4//1; + 5/5=2,38=5,53=147/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=147,74=-58/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=147/2; + 7//1,2,3,16; + 1/6=200,18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + ------------------- + Title Card Required + ------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + H 2.99346 -1.13087 0.52295 + C 0.29114 -1.19914 -0.01907 + C 0.99484 0.00311 0.00744 + C 0.28667 1.20232 0.01624 + C -1.10198 1.19275 -0.0015 + C -1.81965 -0.00172 -0.01038 + C -1.09686 -1.19407 -0.01676 + H 0.82368 -2.14364 -0.04746 + H 0.81955 2.14652 0.04368 + H -1.6359 2.1381 0.00011 + H -1.62757 -2.14119 -0.03209 + S 2.77585 0.07288 -0.03105 + C -3.3257 -0.00569 0.01328 + H -3.69751 -0.01606 1.04281 + H -3.73209 0.88216 -0.47626 + H -3.728 -0.88643 -0.49242 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,12) 1.3429 estimate D2E/DX2 ! + ! R2 R(2,3) 1.3933 estimate D2E/DX2 ! + ! R3 R(2,7) 1.388 estimate D2E/DX2 ! + ! R4 R(2,8) 1.0847 estimate D2E/DX2 ! + ! R5 R(3,4) 1.3927 estimate D2E/DX2 ! + ! R6 R(3,12) 1.7828 estimate D2E/DX2 ! + ! R7 R(4,5) 1.3888 estimate D2E/DX2 ! + ! R8 R(4,9) 1.0845 estimate D2E/DX2 ! + ! R9 R(5,6) 1.3935 estimate D2E/DX2 ! + ! R10 R(5,10) 1.0857 estimate D2E/DX2 ! + ! R11 R(6,7) 1.3943 estimate D2E/DX2 ! + ! R12 R(6,13) 1.5062 estimate D2E/DX2 ! + ! R13 R(7,11) 1.0858 estimate D2E/DX2 ! + ! R14 R(13,14) 1.0947 estimate D2E/DX2 ! + ! R15 R(13,15) 1.0923 estimate D2E/DX2 ! + ! R16 R(13,16) 1.0924 estimate D2E/DX2 ! + ! A1 A(3,2,7) 120.1237 estimate D2E/DX2 ! + ! A2 A(3,2,8) 120.2587 estimate D2E/DX2 ! + ! A3 A(7,2,8) 119.6167 estimate D2E/DX2 ! + ! A4 A(2,3,4) 119.0975 estimate D2E/DX2 ! + ! A5 A(2,3,12) 122.5416 estimate D2E/DX2 ! + ! A6 A(4,3,12) 118.3204 estimate D2E/DX2 ! + ! A7 A(3,4,5) 120.1591 estimate D2E/DX2 ! + ! A8 A(3,4,9) 119.9974 estimate D2E/DX2 ! + ! A9 A(5,4,9) 119.8422 estimate D2E/DX2 ! + ! A10 A(4,5,6) 121.3954 estimate D2E/DX2 ! + ! A11 A(4,5,10) 119.0584 estimate D2E/DX2 ! + ! A12 A(6,5,10) 119.5442 estimate D2E/DX2 ! + ! A13 A(5,6,7) 117.7789 estimate D2E/DX2 ! + ! A14 A(5,6,13) 121.1379 estimate D2E/DX2 ! + ! A15 A(7,6,13) 121.0726 estimate D2E/DX2 ! + ! A16 A(2,7,6) 121.433 estimate D2E/DX2 ! + ! A17 A(2,7,11) 119.0496 estimate D2E/DX2 ! + ! A18 A(6,7,11) 119.5135 estimate D2E/DX2 ! + ! A19 A(1,12,3) 96.7707 estimate D2E/DX2 ! + ! A20 A(6,13,14) 110.7579 estimate D2E/DX2 ! + ! A21 A(6,13,15) 111.2741 estimate D2E/DX2 ! + ! A22 A(6,13,16) 111.2897 estimate D2E/DX2 ! + ! A23 A(14,13,15) 107.6286 estimate D2E/DX2 ! + ! A24 A(14,13,16) 107.6173 estimate D2E/DX2 ! + ! A25 A(15,13,16) 108.1109 estimate D2E/DX2 ! + ! D1 D(7,2,3,4) -0.9349 estimate D2E/DX2 ! + ! D2 D(7,2,3,12) -178.5789 estimate D2E/DX2 ! + ! D3 D(8,2,3,4) 178.7068 estimate D2E/DX2 ! + ! D4 D(8,2,3,12) 1.0628 estimate D2E/DX2 ! + ! D5 D(3,2,7,6) 1.0662 estimate D2E/DX2 ! + ! D6 D(3,2,7,11) -179.6627 estimate D2E/DX2 ! + ! D7 D(8,2,7,6) -178.5778 estimate D2E/DX2 ! + ! D8 D(8,2,7,11) 0.6932 estimate D2E/DX2 ! + ! D9 D(2,3,4,5) -0.0105 estimate D2E/DX2 ! + ! D10 D(2,3,4,9) 179.5811 estimate D2E/DX2 ! + ! D11 D(12,3,4,5) 177.7333 estimate D2E/DX2 ! + ! D12 D(12,3,4,9) -2.675 estimate D2E/DX2 ! + ! D13 D(2,3,12,1) -26.7986 estimate D2E/DX2 ! + ! D14 D(4,3,12,1) 155.54 estimate D2E/DX2 ! + ! D15 D(3,4,5,6) 0.8625 estimate D2E/DX2 ! + ! D16 D(3,4,5,10) -179.6597 estimate D2E/DX2 ! + ! D17 D(9,4,5,6) -178.7298 estimate D2E/DX2 ! + ! D18 D(9,4,5,10) 0.748 estimate D2E/DX2 ! + ! D19 D(4,5,6,7) -0.7383 estimate D2E/DX2 ! + ! D20 D(4,5,6,13) 178.0934 estimate D2E/DX2 ! + ! D21 D(10,5,6,7) 179.7864 estimate D2E/DX2 ! + ! D22 D(10,5,6,13) -1.382 estimate D2E/DX2 ! + ! D23 D(5,6,7,2) -0.2258 estimate D2E/DX2 ! + ! D24 D(5,6,7,11) -179.4936 estimate D2E/DX2 ! + ! D25 D(13,6,7,2) -179.0583 estimate D2E/DX2 ! + ! D26 D(13,6,7,11) 1.674 estimate D2E/DX2 ! + ! D27 D(5,6,13,14) -89.5553 estimate D2E/DX2 ! + ! D28 D(5,6,13,15) 30.1232 estimate D2E/DX2 ! + ! D29 D(5,6,13,16) 150.7702 estimate D2E/DX2 ! + ! D30 D(7,6,13,14) 89.2378 estimate D2E/DX2 ! + ! D31 D(7,6,13,15) -151.0838 estimate D2E/DX2 ! + ! D32 D(7,6,13,16) -30.4367 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 100 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.993456 -1.130868 0.522951 + 2 6 0 0.291138 -1.199141 -0.019069 + 3 6 0 0.994835 0.003105 0.007437 + 4 6 0 0.286671 1.202324 0.016237 + 5 6 0 -1.101979 1.192752 -0.001496 + 6 6 0 -1.819645 -0.001715 -0.010380 + 7 6 0 -1.096861 -1.194069 -0.016764 + 8 1 0 0.823677 -2.143642 -0.047464 + 9 1 0 0.819547 2.146518 0.043675 + 10 1 0 -1.635901 2.138102 0.000112 + 11 1 0 -1.627574 -2.141194 -0.032094 + 12 16 0 2.775852 0.072876 -0.031050 + 13 6 0 -3.325699 -0.005686 0.013284 + 14 1 0 -3.697513 -0.016064 1.042807 + 15 1 0 -3.732094 0.882157 -0.476256 + 16 1 0 -3.727998 -0.886431 -0.492419 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 2.756986 0.000000 + 3 C 2.355023 1.393301 0.000000 + 4 C 3.609325 2.401729 1.392731 0.000000 + 5 C 4.737810 2.768074 2.410803 1.388796 0.000000 + 6 C 4.972461 2.426790 2.814541 2.426311 1.393512 + 7 C 4.126255 1.388010 2.410187 2.767300 2.386875 + 8 H 2.461509 1.084659 2.154259 3.389384 3.852504 + 9 H 3.961924 3.387711 2.150874 1.084533 2.145687 + 10 H 5.691263 3.853704 3.388073 2.138276 1.085708 + 11 H 4.762641 2.137543 3.387715 3.853023 3.375260 + 12 S 1.342858 2.791411 1.782799 2.733845 4.036405 + 13 C 6.438751 3.808791 4.320547 3.809004 2.526144 + 14 H 6.803095 4.293785 4.805256 4.290925 3.047721 + 15 H 7.091101 4.552715 4.832241 4.061469 2.690608 + 16 H 6.802108 4.058978 4.831799 4.554031 3.385260 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.394333 0.000000 + 8 H 3.402408 2.142685 0.000000 + 9 H 3.403404 3.851726 4.291130 0.000000 + 10 H 2.147717 3.375531 4.938129 2.455849 0.000000 + 11 H 2.148193 1.085789 2.451300 4.937471 4.279425 + 12 S 4.596149 4.074710 2.953677 2.851790 4.871313 + 13 C 1.506245 2.526040 4.668176 4.670757 2.729729 + 14 H 2.153090 3.045288 5.114337 5.106746 3.158780 + 15 H 2.157714 3.386193 5.485834 4.752512 2.489648 + 16 H 2.157984 2.691425 4.743027 5.492389 3.710425 + 11 12 13 14 15 + 11 H 0.000000 + 12 S 4.928719 0.000000 + 13 C 2.728751 6.102218 0.000000 + 14 H 3.155351 6.562434 1.094656 0.000000 + 15 H 3.710382 6.573166 1.092278 1.765092 0.000000 + 16 H 2.489600 6.590387 1.092379 1.765046 1.768667 + 16 + 16 H 0.000000 + Stoichiometry C7H8S + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.993456 1.130869 0.522951 + 2 6 0 -0.291138 1.199141 -0.019069 + 3 6 0 -0.994835 -0.003105 0.007437 + 4 6 0 -0.286671 -1.202324 0.016237 + 5 6 0 1.101979 -1.192752 -0.001496 + 6 6 0 1.819645 0.001715 -0.010380 + 7 6 0 1.096861 1.194069 -0.016764 + 8 1 0 -0.823677 2.143642 -0.047464 + 9 1 0 -0.819547 -2.146518 0.043675 + 10 1 0 1.635901 -2.138102 0.000112 + 11 1 0 1.627574 2.141194 -0.032094 + 12 16 0 -2.775852 -0.072875 -0.031050 + 13 6 0 3.325699 0.005686 0.013284 + 14 1 0 3.697513 0.016064 1.042807 + 15 1 0 3.732094 -0.882157 -0.476256 + 16 1 0 3.727998 0.886431 -0.492419 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.4826894 0.9710399 0.8300528 + Standard basis: 6-311+G(d,p) (5D, 7F) + There are 240 symmetry adapted cartesian basis functions of A symmetry. + There are 232 symmetry adapted basis functions of A symmetry. + 232 basis functions, 366 primitive gaussians, 240 cartesian basis functions + 33 alpha electrons 33 beta electrons + nuclear repulsion energy 395.4705757890 Hartrees. + NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 395.4631276852 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 16. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 H 1 1.2000 1.000 -2.993456 1.130869 0.522951 + 2 C 2 1.8500 1.000 -0.291138 1.199141 -0.019069 + 3 C 3 1.8500 1.000 -0.994835 -0.003105 0.007437 + 4 C 4 1.8500 1.000 -0.286671 -1.202324 0.016237 + 5 C 5 1.8500 1.000 1.101979 -1.192752 -0.001496 + 6 C 6 1.8500 1.000 1.819645 0.001715 -0.010380 + 7 C 7 1.8500 1.000 1.096861 1.194069 -0.016764 + 8 H 8 1.2000 1.000 -0.823677 2.143642 -0.047464 + 9 H 9 1.2000 1.000 -0.819547 -2.146518 0.043675 + 10 H 10 1.2000 1.000 1.635901 -2.138102 0.000112 + 11 H 11 1.2000 1.000 1.627574 2.141194 -0.032094 + 12 S 12 2.4900 1.000 -2.775852 -0.072875 -0.031050 + 13 C 13 1.8500 1.000 3.325699 0.005686 0.013284 + 14 H 14 1.2000 1.000 3.697513 0.016064 1.042807 + 15 H 15 1.2000 1.000 3.732094 -0.882157 -0.476256 + 16 H 16 1.2000 1.000 3.727998 0.886431 -0.492419 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 395.4604973585 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 232 RedAO= T EigKep= 2.60D-06 NBF= 232 + NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 + ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 5721483. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 409. + Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 808 56. + Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 409. + Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1369 1227. + Error on total polarization charges = 0.03629 + SCF Done: E(RwB97XD) = -669.744183112 A.U. after 16 cycles + NFock= 16 Conv=0.74D-08 -V/T= 2.0026 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65 + (included in total energy above) + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -89.02264 -10.32637 -10.29711 -10.29228 -10.29182 + Alpha occ. eigenvalues -- -10.28736 -10.28719 -10.27127 -8.06435 -6.01345 + Alpha occ. eigenvalues -- -6.00960 -6.00363 -0.97516 -0.90127 -0.85235 + Alpha occ. eigenvalues -- -0.83309 -0.76275 -0.70931 -0.67414 -0.59077 + Alpha occ. eigenvalues -- -0.56363 -0.54134 -0.50890 -0.50674 -0.50021 + Alpha occ. eigenvalues -- -0.46827 -0.46467 -0.44597 -0.42300 -0.41477 + Alpha occ. eigenvalues -- -0.37107 -0.33837 -0.29550 + Alpha virt. eigenvalues -- 0.04597 0.04982 0.05920 0.07309 0.08324 + Alpha virt. eigenvalues -- 0.08433 0.10162 0.10243 0.10477 0.10975 + Alpha virt. eigenvalues -- 0.11105 0.12745 0.13144 0.14258 0.14460 + Alpha virt. eigenvalues -- 0.15701 0.16069 0.16937 0.17534 0.19307 + Alpha virt. eigenvalues -- 0.19624 0.20214 0.20288 0.20916 0.22249 + Alpha virt. eigenvalues -- 0.22672 0.22744 0.23922 0.24556 0.25363 + Alpha virt. eigenvalues -- 0.25666 0.26399 0.27681 0.28110 0.28203 + Alpha virt. eigenvalues -- 0.28571 0.29809 0.29946 0.30620 0.31493 + Alpha virt. eigenvalues -- 0.32803 0.33529 0.33957 0.34756 0.35006 + Alpha virt. eigenvalues -- 0.37685 0.38984 0.39746 0.41818 0.42564 + Alpha virt. eigenvalues -- 0.45159 0.45714 0.51120 0.52085 0.53819 + Alpha virt. eigenvalues -- 0.54667 0.57549 0.59661 0.61145 0.61771 + Alpha virt. eigenvalues -- 0.63253 0.64071 0.65705 0.65952 0.66909 + Alpha virt. eigenvalues -- 0.69332 0.70497 0.70967 0.72160 0.73066 + Alpha virt. eigenvalues -- 0.73908 0.75802 0.77244 0.77507 0.79737 + Alpha virt. eigenvalues -- 0.80903 0.82209 0.82732 0.85084 0.87190 + Alpha virt. eigenvalues -- 0.88357 0.91214 0.92973 0.94424 0.94593 + Alpha virt. eigenvalues -- 0.95863 0.98505 1.00499 1.00997 1.04376 + Alpha virt. eigenvalues -- 1.05805 1.06528 1.08597 1.09530 1.13404 + Alpha virt. eigenvalues -- 1.14932 1.16367 1.17169 1.22144 1.22423 + Alpha virt. eigenvalues -- 1.35516 1.39336 1.44982 1.45346 1.48287 + Alpha virt. eigenvalues -- 1.52447 1.56307 1.57927 1.59448 1.61226 + Alpha virt. eigenvalues -- 1.62074 1.64419 1.64627 1.66061 1.69097 + Alpha virt. eigenvalues -- 1.70252 1.71158 1.74330 1.76892 1.77883 + Alpha virt. eigenvalues -- 1.81286 1.82734 1.84430 1.86390 1.89476 + Alpha virt. eigenvalues -- 1.90912 1.91962 1.98349 2.00662 2.01626 + Alpha virt. eigenvalues -- 2.02097 2.03867 2.06673 2.06932 2.07810 + Alpha virt. eigenvalues -- 2.13552 2.15844 2.17045 2.17992 2.24294 + Alpha virt. eigenvalues -- 2.27269 2.28560 2.32326 2.41472 2.44346 + Alpha virt. eigenvalues -- 2.45765 2.50272 2.50704 2.54593 2.60099 + Alpha virt. eigenvalues -- 2.65346 2.68481 2.69091 2.70739 2.73277 + Alpha virt. eigenvalues -- 2.75216 2.77304 2.79039 2.81022 2.82363 + Alpha virt. eigenvalues -- 2.84148 2.86826 2.88002 2.90550 2.93502 + Alpha virt. eigenvalues -- 2.99115 2.99608 3.02087 3.03591 3.04709 + Alpha virt. eigenvalues -- 3.19818 3.23540 3.27283 3.34321 3.44993 + Alpha virt. eigenvalues -- 3.52760 3.59693 3.69535 3.75982 3.90518 + Alpha virt. eigenvalues -- 3.91727 3.93259 4.08576 4.24178 4.24262 + Alpha virt. eigenvalues -- 4.43434 4.94617 8.08198 17.44963 17.55276 + Alpha virt. eigenvalues -- 17.62907 23.66876 24.04741 24.09146 24.10214 + Alpha virt. eigenvalues -- 24.20444 24.24361 24.32971 189.33868 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 H 0.619032 0.091453 -0.098360 -0.043990 0.002185 -0.002190 + 2 C 0.091453 8.287411 -0.913859 -1.179258 -0.565388 0.395393 + 3 C -0.098360 -0.913859 8.411221 -0.186885 0.401114 -1.140216 + 4 C -0.043990 -1.179258 -0.186885 8.554661 -0.848704 0.525385 + 5 C 0.002185 -0.565388 0.401114 -0.848704 7.855811 -0.876793 + 6 C -0.002190 0.395393 -1.140216 0.525385 -0.876793 8.245727 + 7 C -0.021466 -0.090418 -0.331786 -1.071950 -0.084912 -0.402466 + 8 H -0.001073 0.416149 -0.032615 0.003853 -0.012956 0.017334 + 9 H 0.000478 0.011319 -0.045628 0.394960 -0.004005 0.017711 + 10 H 0.000002 -0.002692 0.005668 -0.022859 0.384934 -0.025365 + 11 H 0.000022 -0.002288 0.004541 -0.007406 -0.003739 -0.021000 + 12 S 0.344195 -0.144294 -1.114380 0.816170 -0.054539 0.039458 + 13 C -0.000109 -0.151248 0.161847 -0.413806 0.490535 -1.535901 + 14 H -0.000000 -0.003042 -0.006316 -0.001775 -0.038796 0.129244 + 15 H 0.000000 0.004585 0.002847 0.032496 0.169441 -0.149376 + 16 H 0.000000 0.031183 0.002226 0.002625 -0.124179 -0.161227 + 7 8 9 10 11 12 + 1 H -0.021466 -0.001073 0.000478 0.000002 0.000022 0.344195 + 2 C -0.090418 0.416149 0.011319 -0.002692 -0.002288 -0.144294 + 3 C -0.331786 -0.032615 -0.045628 0.005668 0.004541 -1.114380 + 4 C -1.071950 0.003853 0.394960 -0.022859 -0.007406 0.816170 + 5 C -0.084912 -0.012956 -0.004005 0.384934 -0.003739 -0.054539 + 6 C -0.402466 0.017334 0.017711 -0.025365 -0.021000 0.039458 + 7 C 8.117561 -0.032079 -0.017794 -0.006866 0.367232 0.051768 + 8 H -0.032079 0.456555 -0.000070 0.000024 -0.005237 -0.010425 + 9 H -0.017794 -0.000070 0.451775 -0.004976 0.000024 -0.008183 + 10 H -0.006866 0.000024 -0.004976 0.460760 -0.000103 0.000387 + 11 H 0.367232 -0.005237 0.000024 -0.000103 0.459999 0.000536 + 12 S 0.051768 -0.010425 -0.008183 0.000387 0.000536 16.648218 + 13 C 0.196307 0.006845 0.006247 0.024714 0.020555 -0.056590 + 14 H -0.061155 0.000001 0.000010 0.000212 0.000220 -0.000040 + 15 H -0.116637 0.000005 -0.000006 -0.000061 0.000286 0.000105 + 16 H 0.180322 0.000001 0.000005 0.000284 -0.000094 0.000034 + 13 14 15 16 + 1 H -0.000109 -0.000000 0.000000 0.000000 + 2 C -0.151248 -0.003042 0.004585 0.031183 + 3 C 0.161847 -0.006316 0.002847 0.002226 + 4 C -0.413806 -0.001775 0.032496 0.002625 + 5 C 0.490535 -0.038796 0.169441 -0.124179 + 6 C -1.535901 0.129244 -0.149376 -0.161227 + 7 C 0.196307 -0.061155 -0.116637 0.180322 + 8 H 0.006845 0.000001 0.000005 0.000001 + 9 H 0.006247 0.000010 -0.000006 0.000005 + 10 H 0.024714 0.000212 -0.000061 0.000284 + 11 H 0.020555 0.000220 0.000286 -0.000094 + 12 S -0.056590 -0.000040 0.000105 0.000034 + 13 C 6.673194 0.347577 0.425631 0.437831 + 14 H 0.347577 0.473487 -0.021397 -0.021683 + 15 H 0.425631 -0.021397 0.504632 -0.026662 + 16 H 0.437831 -0.021683 -0.026662 0.505548 + Mulliken charges: + 1 + 1 H 0.109822 + 2 C -0.185007 + 3 C 0.880581 + 4 C -0.553520 + 5 C -0.690007 + 6 C 0.944282 + 7 C -0.675663 + 8 H 0.193687 + 9 H 0.198134 + 10 H 0.185937 + 11 H 0.186452 + 12 S -0.512421 + 13 C -0.633627 + 14 H 0.203454 + 15 H 0.174110 + 16 H 0.173786 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 C 0.008680 + 3 C 0.880581 + 4 C -0.355386 + 5 C -0.504070 + 6 C 0.944282 + 7 C -0.489211 + 12 S -0.402599 + 13 C -0.082276 + Electronic spatial extent (au): = 1353.1369 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.9929 Y= 1.1730 Z= 0.5548 Tot= 2.3781 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -51.9099 YY= -47.8740 ZZ= -60.0991 + XY= -3.8980 XZ= -1.6268 YZ= 1.1624 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3844 YY= 5.4203 ZZ= -6.8048 + XY= -3.8980 XZ= -1.6268 YZ= 1.1624 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 19.7791 YYY= 2.2294 ZZZ= 1.5327 XYY= -0.7843 + XXY= 13.1353 XXZ= 6.2171 XZZ= 2.3725 YZZ= 0.6936 + YYZ= -0.1874 XYZ= -3.8707 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1432.4123 YYYY= -287.0435 ZZZZ= -82.7841 XXXY= -44.2434 + XXXZ= -19.2311 YYYX= -7.3251 YYYZ= 1.2498 ZZZX= 1.0040 + ZZZY= 1.6545 XXYY= -273.5830 XXZZ= -269.8509 YYZZ= -74.8180 + XXYZ= 11.7190 YYXZ= -4.7902 ZZXY= -2.0558 + N-N= 3.954604973585D+02 E-N=-2.367907877104D+03 KE= 6.680039299478D+02 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000566533 -0.001329923 0.000046509 + 2 6 0.001985129 -0.001546005 -0.000152233 + 3 6 -0.001606043 0.000768782 -0.000390915 + 4 6 0.001315951 0.000682308 0.000239461 + 5 6 -0.000690088 0.001605129 0.000006109 + 6 6 -0.002079101 -0.000031150 0.000055948 + 7 6 -0.000679520 -0.001129417 -0.000066552 + 8 1 -0.000014305 -0.000343621 0.000337924 + 9 1 -0.000370345 0.000679361 -0.000207549 + 10 1 -0.000016051 0.000081792 0.000042307 + 11 1 0.000059610 -0.000078085 0.000025406 + 12 16 0.000700976 0.000580843 0.000140410 + 13 6 0.000653437 0.000054858 -0.000821730 + 14 1 -0.000062416 -0.000013998 0.000298323 + 15 1 0.000088419 0.000454238 0.000223164 + 16 1 0.000147814 -0.000435110 0.000223418 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002079101 RMS 0.000744564 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001704596 RMS 0.000567386 + Search for a local minimum. + Step number 1 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00598 0.00683 0.01554 0.01901 0.02174 + Eigenvalues --- 0.02193 0.02197 0.02208 0.02210 0.02217 + Eigenvalues --- 0.02221 0.07121 0.07214 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.22000 0.22961 0.23995 0.24979 + Eigenvalues --- 0.24994 0.26195 0.27520 0.31731 0.34280 + Eigenvalues --- 0.34539 0.34551 0.35304 0.35313 0.35437 + Eigenvalues --- 0.35452 0.42643 0.42785 0.46698 0.46730 + Eigenvalues --- 0.47066 0.47601 + RFO step: Lambda=-2.16885227D-04 EMin= 5.97843231D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02671524 RMS(Int)= 0.00144536 + Iteration 2 RMS(Cart)= 0.00132050 RMS(Int)= 0.00000485 + Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000475 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.53763 0.00131 0.00000 0.00498 0.00498 2.54262 + R2 2.63296 0.00104 0.00000 0.00220 0.00220 2.63516 + R3 2.62296 0.00137 0.00000 0.00288 0.00288 2.62584 + R4 2.04971 0.00028 0.00000 0.00080 0.00080 2.05051 + R5 2.63188 0.00146 0.00000 0.00310 0.00310 2.63498 + R6 3.36900 0.00123 0.00000 0.00447 0.00447 3.37347 + R7 2.62444 0.00120 0.00000 0.00253 0.00253 2.62697 + R8 2.04947 0.00040 0.00000 0.00114 0.00114 2.05061 + R9 2.63336 0.00154 0.00000 0.00332 0.00332 2.63668 + R10 2.05169 0.00008 0.00000 0.00022 0.00022 2.05191 + R11 2.63491 0.00170 0.00000 0.00368 0.00368 2.63859 + R12 2.84639 -0.00083 0.00000 -0.00261 -0.00261 2.84378 + R13 2.05184 0.00004 0.00000 0.00011 0.00011 2.05195 + R14 2.06860 0.00030 0.00000 0.00088 0.00088 2.06948 + R15 2.06411 0.00024 0.00000 0.00069 0.00069 2.06480 + R16 2.06430 0.00019 0.00000 0.00055 0.00055 2.06485 + A1 2.09655 -0.00062 0.00000 -0.00272 -0.00273 2.09383 + A2 2.09891 0.00049 0.00000 0.00254 0.00253 2.10144 + A3 2.08770 0.00012 0.00000 0.00022 0.00022 2.08792 + A4 2.07864 0.00088 0.00000 0.00359 0.00359 2.08223 + A5 2.13875 -0.00141 0.00000 -0.00558 -0.00559 2.13316 + A6 2.06508 0.00053 0.00000 0.00217 0.00216 2.06724 + A7 2.09717 -0.00033 0.00000 -0.00144 -0.00144 2.09573 + A8 2.09435 0.00083 0.00000 0.00492 0.00491 2.09926 + A9 2.09164 -0.00051 0.00000 -0.00345 -0.00345 2.08819 + A10 2.11875 -0.00025 0.00000 -0.00099 -0.00099 2.11776 + A11 2.07796 0.00009 0.00000 0.00031 0.00031 2.07827 + A12 2.08644 0.00015 0.00000 0.00068 0.00068 2.08712 + A13 2.05563 0.00028 0.00000 0.00131 0.00131 2.05694 + A14 2.11426 -0.00020 0.00000 -0.00092 -0.00092 2.11334 + A15 2.11312 -0.00008 0.00000 -0.00042 -0.00042 2.11270 + A16 2.11941 0.00003 0.00000 0.00028 0.00028 2.11969 + A17 2.07781 -0.00010 0.00000 -0.00069 -0.00069 2.07711 + A18 2.08590 0.00008 0.00000 0.00044 0.00044 2.08634 + A19 1.68897 0.00091 0.00000 0.00570 0.00570 1.69467 + A20 1.93309 -0.00010 0.00000 -0.00166 -0.00167 1.93142 + A21 1.94210 -0.00013 0.00000 -0.00027 -0.00028 1.94182 + A22 1.94237 -0.00021 0.00000 -0.00081 -0.00081 1.94156 + A23 1.87847 -0.00002 0.00000 -0.00104 -0.00104 1.87743 + A24 1.87828 -0.00001 0.00000 -0.00107 -0.00107 1.87720 + A25 1.88689 0.00049 0.00000 0.00497 0.00497 1.89186 + D1 -0.01632 0.00005 0.00000 0.00271 0.00272 -0.01360 + D2 -3.11679 -0.00006 0.00000 -0.00231 -0.00230 -3.11909 + D3 3.11902 0.00021 0.00000 0.00968 0.00968 3.12871 + D4 0.01855 0.00010 0.00000 0.00466 0.00467 0.02322 + D5 0.01861 -0.00003 0.00000 -0.00111 -0.00111 0.01750 + D6 -3.13571 0.00004 0.00000 0.00174 0.00174 -3.13397 + D7 -3.11677 -0.00019 0.00000 -0.00804 -0.00803 -3.12480 + D8 0.01210 -0.00012 0.00000 -0.00519 -0.00518 0.00692 + D9 -0.00018 -0.00004 0.00000 -0.00248 -0.00249 -0.00267 + D10 3.13428 0.00006 0.00000 0.00221 0.00222 3.13650 + D11 3.10203 0.00002 0.00000 0.00214 0.00215 3.10418 + D12 -0.04669 0.00012 0.00000 0.00684 0.00686 -0.03983 + D13 -0.46772 0.00071 0.00000 0.10714 0.10713 -0.36059 + D14 2.71468 0.00059 0.00000 0.10212 0.10212 2.81681 + D15 0.01505 0.00001 0.00000 0.00063 0.00063 0.01568 + D16 -3.13565 0.00001 0.00000 0.00076 0.00076 -3.13490 + D17 -3.11942 -0.00010 0.00000 -0.00409 -0.00408 -3.12350 + D18 0.01306 -0.00010 0.00000 -0.00396 -0.00395 0.00910 + D19 -0.01289 0.00002 0.00000 0.00099 0.00099 -0.01189 + D20 3.10832 -0.00001 0.00000 -0.00057 -0.00057 3.10775 + D21 3.13786 0.00001 0.00000 0.00086 0.00087 3.13873 + D22 -0.02412 -0.00001 0.00000 -0.00070 -0.00069 -0.02481 + D23 -0.00394 -0.00001 0.00000 -0.00078 -0.00078 -0.00472 + D24 -3.13275 -0.00008 0.00000 -0.00364 -0.00363 -3.13639 + D25 -3.12516 0.00001 0.00000 0.00078 0.00079 -3.12437 + D26 0.02922 -0.00005 0.00000 -0.00207 -0.00207 0.02715 + D27 -1.56303 -0.00000 0.00000 0.00000 0.00000 -1.56303 + D28 0.52575 -0.00019 0.00000 -0.00259 -0.00259 0.52316 + D29 2.63144 0.00021 0.00000 0.00299 0.00299 2.63443 + D30 1.55749 -0.00002 0.00000 -0.00159 -0.00159 1.55591 + D31 -2.63691 -0.00021 0.00000 -0.00418 -0.00418 -2.64109 + D32 -0.53122 0.00019 0.00000 0.00140 0.00140 -0.52982 + Item Value Threshold Converged? + Maximum Force 0.001705 0.000450 NO + RMS Force 0.000567 0.000300 NO + Maximum Displacement 0.171926 0.001800 NO + RMS Displacement 0.026752 0.001200 NO + Predicted change in Energy=-1.108830D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.997055 -1.176774 0.431972 + 2 6 0 0.294863 -1.195385 -0.000697 + 3 6 0 0.993696 0.011078 0.024197 + 4 6 0 0.283664 1.211131 0.025436 + 5 6 0 -1.106157 1.198332 -0.001186 + 6 6 0 -1.820774 -0.000002 -0.010838 + 7 6 0 -1.094654 -1.192621 -0.007553 + 8 1 0 0.829504 -2.139516 -0.014135 + 9 1 0 0.811320 2.159035 0.049413 + 10 1 0 -1.642552 2.142405 -0.006144 + 11 1 0 -1.623080 -2.141136 -0.019777 + 12 16 0 2.777426 0.078517 0.000271 + 13 6 0 -3.325547 -0.007435 0.003938 + 14 1 0 -3.701859 -0.015681 1.032340 + 15 1 0 -3.730952 0.879701 -0.488511 + 16 1 0 -3.722040 -0.892625 -0.499214 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 2.736675 0.000000 + 3 C 2.364470 1.394468 0.000000 + 4 C 3.637286 2.406683 1.394372 0.000000 + 5 C 4.760788 2.773579 2.412385 1.390135 0.000000 + 6 C 4.979192 2.430013 2.814711 2.428336 1.395269 + 7 C 4.115277 1.389536 2.410623 2.771077 2.390990 + 8 H 2.413329 1.085083 2.157193 3.395046 3.858521 + 9 H 4.006422 3.394315 2.155834 1.085136 2.145281 + 10 H 5.721438 3.859333 3.390175 2.139761 1.085826 + 11 H 4.741278 2.138531 3.388433 3.856865 3.379290 + 12 S 1.345496 2.790332 1.785165 2.739032 4.041808 + 13 C 6.444056 3.810330 4.319331 3.809432 2.525786 + 14 H 6.825249 4.293327 4.802636 4.289909 3.046255 + 15 H 7.095241 4.555340 4.831116 4.060927 2.688598 + 16 H 6.789262 4.059026 4.829991 4.554856 3.385702 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.396282 0.000000 + 8 H 3.406099 2.144536 0.000000 + 9 H 3.404848 3.856110 4.299059 0.000000 + 10 H 2.149812 3.379733 4.944287 2.454557 0.000000 + 11 H 2.150260 1.085847 2.452592 4.941919 4.283607 + 12 S 4.598884 4.075397 2.951996 2.862961 4.878103 + 13 C 1.504864 2.526200 4.670176 4.670047 2.730273 + 14 H 2.151034 3.043696 5.112635 5.105323 3.158564 + 15 H 2.156578 3.387611 5.489851 4.749557 2.487673 + 16 H 2.156409 2.689775 4.744111 5.492265 3.711980 + 11 12 13 14 15 + 11 H 0.000000 + 12 S 4.928663 0.000000 + 13 C 2.729768 6.103580 0.000000 + 14 H 3.153701 6.561645 1.095121 0.000000 + 15 H 3.713258 6.575697 1.092643 1.765090 0.000000 + 16 H 2.488829 6.590574 1.092671 1.764964 1.772381 + 16 + 16 H 0.000000 + Stoichiometry C7H8S + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.998973 1.181385 0.403264 + 2 6 0 -0.294522 1.198768 -0.015100 + 3 6 0 -0.993654 -0.007548 0.008486 + 4 6 0 -0.283813 -1.207692 0.015878 + 5 6 0 1.106131 -1.195135 -0.003396 + 6 6 0 1.820965 0.003080 -0.011640 + 7 6 0 1.095011 1.195802 -0.014580 + 8 1 0 -0.828947 2.142942 -0.033252 + 9 1 0 -0.811728 -2.155476 0.038941 + 10 1 0 1.642407 -2.139289 -0.003631 + 11 1 0 1.623633 2.144219 -0.025887 + 12 16 0 -2.777242 -0.074793 -0.024768 + 13 6 0 3.325639 0.010340 0.011102 + 14 1 0 3.696492 0.020580 1.041468 + 15 1 0 3.733521 -0.877830 -0.477424 + 16 1 0 3.724924 0.894473 -0.491699 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.4636542 0.9706131 0.8289580 + Standard basis: 6-311+G(d,p) (5D, 7F) + There are 240 symmetry adapted cartesian basis functions of A symmetry. + There are 232 symmetry adapted basis functions of A symmetry. + 232 basis functions, 366 primitive gaussians, 240 cartesian basis functions + 33 alpha electrons 33 beta electrons + nuclear repulsion energy 395.1653208886 Hartrees. + NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 395.1578693650 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 16. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 H 1 1.2000 1.000 -2.998973 1.181385 0.403264 + 2 C 2 1.8500 1.000 -0.294522 1.198768 -0.015100 + 3 C 3 1.8500 1.000 -0.993654 -0.007548 0.008486 + 4 C 4 1.8500 1.000 -0.283813 -1.207692 0.015878 + 5 C 5 1.8500 1.000 1.106131 -1.195135 -0.003396 + 6 C 6 1.8500 1.000 1.820965 0.003080 -0.011640 + 7 C 7 1.8500 1.000 1.095011 1.195802 -0.014580 + 8 H 8 1.2000 1.000 -0.828947 2.142942 -0.033252 + 9 H 9 1.2000 1.000 -0.811728 -2.155476 0.038941 + 10 H 10 1.2000 1.000 1.642407 -2.139289 -0.003631 + 11 H 11 1.2000 1.000 1.623633 2.144219 -0.025887 + 12 S 12 2.4900 1.000 -2.777242 -0.074793 -0.024768 + 13 C 13 1.8500 1.000 3.325639 0.010340 0.011102 + 14 H 14 1.2000 1.000 3.696492 0.020580 1.041468 + 15 H 15 1.2000 1.000 3.733521 -0.877830 -0.477424 + 16 H 16 1.2000 1.000 3.724924 0.894473 -0.491699 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 395.1552428817 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 232 RedAO= T EigKep= 2.64D-06 NBF= 232 + NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000381 0.000003 -0.000428 Ang= 0.07 deg. + ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 5787963. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1369. + Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1382 268. + Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1357. + Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1236 207. + Error on total polarization charges = 0.03631 + SCF Done: E(RwB97XD) = -669.744339788 A.U. after 14 cycles + NFock= 14 Conv=0.59D-08 -V/T= 2.0027 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000329057 -0.000029000 -0.000340623 + 2 6 0.000366972 -0.000012675 0.000373396 + 3 6 -0.000481627 -0.000155572 -0.000307063 + 4 6 0.000686418 -0.000203783 -0.000144352 + 5 6 0.000189670 -0.000223427 0.000207970 + 6 6 -0.000033872 -0.000247480 -0.000001347 + 7 6 -0.000166784 0.000393574 -0.000101235 + 8 1 -0.000111963 0.000037712 0.000049980 + 9 1 -0.000115266 0.000077814 -0.000152740 + 10 1 0.000032598 -0.000046800 0.000017211 + 11 1 -0.000020888 0.000025149 -0.000050391 + 12 16 0.000077397 0.000420161 0.000458279 + 13 6 0.000011448 -0.000028903 -0.000278216 + 14 1 -0.000098484 -0.000003051 0.000062720 + 15 1 0.000005202 0.000004086 0.000107415 + 16 1 -0.000011763 -0.000007803 0.000098996 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000686418 RMS 0.000220809 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000792240 RMS 0.000171178 + Search for a local minimum. + Step number 2 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 + DE= -1.57D-04 DEPred=-1.11D-04 R= 1.41D+00 + TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D-01 4.5062D-01 + Trust test= 1.41D+00 RLast= 1.50D-01 DXMaxT set to 4.51D-01 + ITU= 1 0 + Eigenvalues --- 0.00274 0.00683 0.01555 0.01889 0.02176 + Eigenvalues --- 0.02178 0.02195 0.02206 0.02208 0.02218 + Eigenvalues --- 0.02259 0.07106 0.07238 0.15795 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.17169 0.22056 0.22783 0.24108 0.24993 + Eigenvalues --- 0.25560 0.26762 0.29074 0.32162 0.34270 + Eigenvalues --- 0.34543 0.34604 0.35304 0.35319 0.35441 + Eigenvalues --- 0.35575 0.42652 0.42749 0.46641 0.47055 + Eigenvalues --- 0.47374 0.54434 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 + RFO step: Lambda=-1.47059117D-04. + DidBck=F Rises=F RFO-DIIS coefs: 2.51598 -1.51598 + Iteration 1 RMS(Cart)= 0.03839637 RMS(Int)= 0.00330876 + Iteration 2 RMS(Cart)= 0.00310741 RMS(Int)= 0.00001167 + Iteration 3 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000971 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000971 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.54262 -0.00013 0.00756 -0.00608 0.00148 2.54410 + R2 2.63516 -0.00013 0.00334 -0.00277 0.00058 2.63574 + R3 2.62584 0.00012 0.00437 -0.00262 0.00175 2.62759 + R4 2.05051 -0.00009 0.00121 -0.00125 -0.00003 2.05048 + R5 2.63498 -0.00056 0.00470 -0.00521 -0.00050 2.63448 + R6 3.37347 -0.00024 0.00678 -0.00611 0.00067 3.37414 + R7 2.62697 -0.00002 0.00384 -0.00277 0.00107 2.62804 + R8 2.05061 0.00001 0.00173 -0.00116 0.00057 2.05118 + R9 2.63668 0.00001 0.00503 -0.00344 0.00159 2.63826 + R10 2.05191 -0.00006 0.00034 -0.00050 -0.00016 2.05176 + R11 2.63859 -0.00036 0.00558 -0.00512 0.00046 2.63905 + R12 2.84378 0.00009 -0.00396 0.00322 -0.00073 2.84305 + R13 2.05195 -0.00001 0.00017 -0.00017 -0.00000 2.05195 + R14 2.06948 0.00009 0.00133 -0.00048 0.00085 2.07033 + R15 2.06480 -0.00005 0.00105 -0.00094 0.00010 2.06490 + R16 2.06485 -0.00004 0.00084 -0.00075 0.00008 2.06493 + A1 2.09383 -0.00009 -0.00413 0.00225 -0.00189 2.09194 + A2 2.10144 0.00013 0.00383 -0.00151 0.00231 2.10374 + A3 2.08792 -0.00004 0.00033 -0.00073 -0.00042 2.08750 + A4 2.08223 0.00019 0.00544 -0.00253 0.00290 2.08514 + A5 2.13316 0.00019 -0.00848 0.00722 -0.00128 2.13188 + A6 2.06724 -0.00037 0.00327 -0.00458 -0.00134 2.06591 + A7 2.09573 -0.00017 -0.00218 0.00015 -0.00203 2.09370 + A8 2.09926 0.00023 0.00745 -0.00304 0.00440 2.10366 + A9 2.08819 -0.00006 -0.00524 0.00288 -0.00237 2.08582 + A10 2.11776 0.00021 -0.00150 0.00254 0.00104 2.11879 + A11 2.07827 -0.00011 0.00046 -0.00113 -0.00066 2.07760 + A12 2.08712 -0.00010 0.00104 -0.00138 -0.00034 2.08678 + A13 2.05694 -0.00018 0.00198 -0.00248 -0.00051 2.05642 + A14 2.11334 0.00012 -0.00139 0.00170 0.00031 2.11365 + A15 2.11270 0.00006 -0.00064 0.00082 0.00018 2.11288 + A16 2.11969 0.00005 0.00043 0.00020 0.00062 2.12031 + A17 2.07711 0.00001 -0.00105 0.00082 -0.00023 2.07688 + A18 2.08634 -0.00006 0.00066 -0.00102 -0.00036 2.08598 + A19 1.69467 -0.00079 0.00864 -0.01402 -0.00537 1.68929 + A20 1.93142 0.00006 -0.00253 0.00203 -0.00049 1.93093 + A21 1.94182 0.00001 -0.00042 0.00054 0.00012 1.94194 + A22 1.94156 0.00004 -0.00124 0.00145 0.00021 1.94176 + A23 1.87743 -0.00008 -0.00158 -0.00006 -0.00164 1.87580 + A24 1.87720 -0.00008 -0.00163 0.00002 -0.00161 1.87559 + A25 1.89186 0.00004 0.00753 -0.00416 0.00337 1.89523 + D1 -0.01360 0.00006 0.00412 0.00237 0.00649 -0.00711 + D2 -3.11909 -0.00003 -0.00349 -0.00126 -0.00474 -3.12383 + D3 3.12871 0.00003 0.01468 -0.00710 0.00759 3.13629 + D4 0.02322 -0.00006 0.00708 -0.01073 -0.00364 0.01958 + D5 0.01750 -0.00011 -0.00168 -0.00672 -0.00839 0.00911 + D6 -3.13397 -0.00006 0.00264 -0.00646 -0.00382 -3.13778 + D7 -3.12480 -0.00008 -0.01217 0.00267 -0.00948 -3.13428 + D8 0.00692 -0.00003 -0.00786 0.00294 -0.00491 0.00201 + D9 -0.00267 0.00003 -0.00377 0.00450 0.00072 -0.00195 + D10 3.13650 0.00002 0.00336 -0.00103 0.00233 3.13883 + D11 3.10418 0.00014 0.00326 0.00824 0.01152 3.11570 + D12 -0.03983 0.00013 0.01039 0.00270 0.01313 -0.02670 + D13 -0.36059 0.00048 0.16241 0.00443 0.16682 -0.19378 + D14 2.81681 0.00037 0.15481 0.00079 0.15562 2.97243 + D15 0.01568 -0.00009 0.00095 -0.00724 -0.00629 0.00939 + D16 -3.13490 -0.00003 0.00115 -0.00301 -0.00187 -3.13676 + D17 -3.12350 -0.00008 -0.00618 -0.00173 -0.00789 -3.13139 + D18 0.00910 -0.00002 -0.00599 0.00250 -0.00347 0.00563 + D19 -0.01189 0.00005 0.00150 0.00296 0.00446 -0.00743 + D20 3.10775 0.00005 -0.00086 0.00446 0.00360 3.11134 + D21 3.13873 -0.00001 0.00131 -0.00130 0.00002 3.13875 + D22 -0.02481 -0.00001 -0.00105 0.00020 -0.00085 -0.02566 + D23 -0.00472 0.00005 -0.00118 0.00405 0.00287 -0.00185 + D24 -3.13639 0.00000 -0.00551 0.00378 -0.00173 -3.13811 + D25 -3.12437 0.00004 0.00119 0.00254 0.00374 -3.12063 + D26 0.02715 0.00000 -0.00313 0.00226 -0.00086 0.02629 + D27 -1.56303 -0.00000 0.00001 -0.00110 -0.00109 -1.56412 + D28 0.52316 -0.00005 -0.00393 0.00053 -0.00340 0.51976 + D29 2.63443 0.00004 0.00453 -0.00341 0.00112 2.63555 + D30 1.55591 -0.00000 -0.00240 0.00041 -0.00200 1.55391 + D31 -2.64109 -0.00005 -0.00634 0.00203 -0.00430 -2.64539 + D32 -0.52982 0.00003 0.00212 -0.00190 0.00022 -0.52960 + Item Value Threshold Converged? + Maximum Force 0.000792 0.000450 NO + RMS Force 0.000171 0.000300 YES + Maximum Displacement 0.265193 0.001800 NO + RMS Displacement 0.038566 0.001200 NO + Predicted change in Energy=-7.723671D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.988190 -1.218713 0.291638 + 2 6 0 0.298720 -1.190860 0.029891 + 3 6 0 0.993319 0.018498 0.049345 + 4 6 0 0.282732 1.217839 0.035994 + 5 6 0 -1.107432 1.201108 0.001166 + 6 6 0 -1.820334 0.000787 -0.009888 + 7 6 0 -1.091538 -1.190385 0.006043 + 8 1 0 0.834433 -2.134445 0.034897 + 9 1 0 0.805696 2.168827 0.053337 + 10 1 0 -1.645624 2.143962 -0.013404 + 11 1 0 -1.618120 -2.139936 -0.005290 + 12 16 0 2.777421 0.089474 0.053539 + 13 6 0 -3.324774 -0.009653 -0.008650 + 14 1 0 -3.709977 -0.015477 1.016952 + 15 1 0 -3.727643 0.876279 -0.505448 + 16 1 0 -3.715157 -0.898283 -0.510611 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 2.702320 0.000000 + 3 C 2.359853 1.394772 0.000000 + 4 C 3.649883 2.408760 1.394106 0.000000 + 5 C 4.765924 2.774815 2.411233 1.390701 0.000000 + 6 C 4.969910 2.431460 2.814332 2.430269 1.396110 + 7 C 4.089810 1.390463 2.410373 2.772915 2.391551 + 8 H 2.354390 1.085065 2.158846 3.397379 3.859779 + 9 H 4.036768 3.397804 2.158503 1.085436 2.144589 + 10 H 5.733487 3.860490 3.389035 2.139790 1.085742 + 11 H 4.706900 2.139219 3.388426 3.858704 3.379855 + 12 S 1.346279 2.789941 1.785519 2.738063 4.041109 + 13 C 6.434711 3.811357 4.318573 3.810883 2.526389 + 14 H 6.843925 4.292490 4.801917 4.292444 3.047153 + 15 H 7.080025 4.557549 4.830224 4.061149 2.688434 + 16 H 6.758783 4.060660 4.829470 4.556300 3.386678 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.396527 0.000000 + 8 H 3.407200 2.145099 0.000000 + 9 H 3.405941 3.858243 4.303408 0.000000 + 10 H 2.150287 3.380127 4.945482 2.452355 0.000000 + 11 H 2.150257 1.085847 2.452889 4.944063 4.283994 + 12 S 4.599048 4.075431 2.953196 2.865555 4.877369 + 13 C 1.504476 2.526199 4.670721 4.670161 2.730865 + 14 H 2.150678 3.042790 5.109415 5.107939 3.160121 + 15 H 2.156361 3.388477 5.492629 4.747009 2.486751 + 16 H 2.156248 2.689913 4.745993 5.492115 3.712875 + 11 12 13 14 15 + 11 H 0.000000 + 12 S 4.928946 0.000000 + 13 C 2.729612 6.103317 0.000000 + 14 H 3.151852 6.559384 1.095571 0.000000 + 15 H 3.714539 6.576275 1.092698 1.764439 0.000000 + 16 H 2.488898 6.591472 1.092716 1.764320 1.774614 + 16 + 16 H 0.000000 + Stoichiometry C7H8S + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.988934 1.232439 0.216244 + 2 6 0 -0.296123 1.198892 -0.007761 + 3 6 0 -0.993013 -0.009205 0.007610 + 4 6 0 -0.284382 -1.209775 0.009769 + 5 6 0 1.106160 -1.195517 -0.005707 + 6 6 0 1.821219 0.003552 -0.012381 + 7 6 0 1.094330 1.195995 -0.012176 + 8 1 0 -0.830223 2.143380 -0.014631 + 9 1 0 -0.809179 -2.159801 0.024225 + 10 1 0 1.642874 -2.139322 -0.008369 + 11 1 0 1.622658 2.144606 -0.020567 + 12 16 0 -2.777120 -0.077196 -0.012799 + 13 6 0 3.325510 0.011498 0.009832 + 14 1 0 3.696362 0.021476 1.040679 + 15 1 0 3.733749 -0.877415 -0.477162 + 16 1 0 3.724401 0.897122 -0.490753 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.4576131 0.9710682 0.8287765 + Standard basis: 6-311+G(d,p) (5D, 7F) + There are 240 symmetry adapted cartesian basis functions of A symmetry. + There are 232 symmetry adapted basis functions of A symmetry. + 232 basis functions, 366 primitive gaussians, 240 cartesian basis functions + 33 alpha electrons 33 beta electrons + nuclear repulsion energy 395.1303866854 Hartrees. + NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 395.1229357473 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 16. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 H 1 1.2000 1.000 -2.988934 1.232439 0.216244 + 2 C 2 1.8500 1.000 -0.296123 1.198892 -0.007761 + 3 C 3 1.8500 1.000 -0.993013 -0.009205 0.007610 + 4 C 4 1.8500 1.000 -0.284382 -1.209775 0.009769 + 5 C 5 1.8500 1.000 1.106160 -1.195517 -0.005707 + 6 C 6 1.8500 1.000 1.821219 0.003552 -0.012381 + 7 C 7 1.8500 1.000 1.094330 1.195995 -0.012176 + 8 H 8 1.2000 1.000 -0.830223 2.143380 -0.014631 + 9 H 9 1.2000 1.000 -0.809179 -2.159801 0.024225 + 10 H 10 1.2000 1.000 1.642874 -2.139322 -0.008369 + 11 H 11 1.2000 1.000 1.622658 2.144606 -0.020567 + 12 S 12 2.4900 1.000 -2.777120 -0.077196 -0.012799 + 13 C 13 1.8500 1.000 3.325510 0.011498 0.009832 + 14 H 14 1.2000 1.000 3.696362 0.021476 1.040679 + 15 H 15 1.2000 1.000 3.733749 -0.877415 -0.477162 + 16 H 16 1.2000 1.000 3.724401 0.897122 -0.490753 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 395.1203040560 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 232 RedAO= T EigKep= 2.65D-06 NBF= 232 + NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000270 -0.000012 -0.000036 Ang= 0.03 deg. + ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 5771307. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1367. + Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1013 300. + Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1367. + Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1387 1239. + Error on total polarization charges = 0.03626 + SCF Done: E(RwB97XD) = -669.744455112 A.U. after 14 cycles + NFock= 14 Conv=0.59D-08 -V/T= 2.0027 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000040321 0.000494211 -0.000316335 + 2 6 -0.000772843 0.000789429 0.000376657 + 3 6 0.000887173 -0.000651423 -0.000376511 + 4 6 -0.000727015 -0.000182090 -0.000078190 + 5 6 0.000427615 -0.000672267 0.000150580 + 6 6 0.000817725 -0.000107352 0.000017689 + 7 6 0.000209846 0.000680658 -0.000012605 + 8 1 -0.000036227 0.000102944 -0.000123291 + 9 1 0.000079571 -0.000257280 -0.000154725 + 10 1 -0.000016905 0.000007195 -0.000004941 + 11 1 0.000001369 -0.000005662 -0.000059591 + 12 16 -0.000496703 -0.000194302 0.000552722 + 13 6 -0.000233640 0.000002742 0.000337153 + 14 1 0.000003718 0.000001717 -0.000122874 + 15 1 -0.000046854 -0.000198290 -0.000089376 + 16 1 -0.000056510 0.000189770 -0.000096363 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000887173 RMS 0.000367243 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000842524 RMS 0.000253236 + Search for a local minimum. + Step number 3 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + DE= -1.15D-04 DEPred=-7.72D-05 R= 1.49D+00 + TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 7.5785D-01 6.9076D-01 + Trust test= 1.49D+00 RLast= 2.30D-01 DXMaxT set to 6.91D-01 + ITU= 1 1 0 + Eigenvalues --- 0.00098 0.00683 0.01557 0.01878 0.02165 + Eigenvalues --- 0.02182 0.02203 0.02207 0.02212 0.02230 + Eigenvalues --- 0.02275 0.07246 0.07254 0.15980 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16303 + Eigenvalues --- 0.17740 0.22081 0.23271 0.24465 0.25004 + Eigenvalues --- 0.25649 0.26957 0.29907 0.32616 0.34338 + Eigenvalues --- 0.34544 0.34657 0.35304 0.35325 0.35455 + Eigenvalues --- 0.35724 0.42683 0.43043 0.46860 0.47123 + Eigenvalues --- 0.47683 0.63046 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 + RFO step: Lambda=-1.61400994D-04. + DidBck=F Rises=F RFO-DIIS coefs: 1.88467 -0.24308 -0.64159 + Iteration 1 RMS(Cart)= 0.04659114 RMS(Int)= 0.00558668 + Iteration 2 RMS(Cart)= 0.00582760 RMS(Int)= 0.00005488 + Iteration 3 RMS(Cart)= 0.00006971 RMS(Int)= 0.00001705 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001705 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.54410 -0.00054 0.00451 -0.00392 0.00059 2.54468 + R2 2.63574 -0.00054 0.00192 -0.00200 -0.00007 2.63567 + R3 2.62759 -0.00050 0.00340 -0.00229 0.00110 2.62870 + R4 2.05048 -0.00011 0.00048 -0.00053 -0.00005 2.05043 + R5 2.63448 -0.00036 0.00154 -0.00145 0.00011 2.63459 + R6 3.37414 -0.00052 0.00346 -0.00343 0.00003 3.37417 + R7 2.62804 -0.00061 0.00257 -0.00235 0.00022 2.62826 + R8 2.05118 -0.00019 0.00123 -0.00103 0.00021 2.05138 + R9 2.63826 -0.00067 0.00354 -0.00283 0.00069 2.63896 + R10 2.05176 0.00001 0.00000 0.00004 0.00005 2.05180 + R11 2.63905 -0.00081 0.00277 -0.00303 -0.00027 2.63878 + R12 2.84305 0.00033 -0.00232 0.00200 -0.00032 2.84273 + R13 2.05195 0.00000 0.00007 -0.00000 0.00007 2.05202 + R14 2.07033 -0.00012 0.00132 -0.00079 0.00052 2.07085 + R15 2.06490 -0.00010 0.00053 -0.00053 0.00000 2.06490 + R16 2.06493 -0.00009 0.00043 -0.00046 -0.00003 2.06490 + A1 2.09194 0.00026 -0.00342 0.00243 -0.00099 2.09095 + A2 2.10374 -0.00015 0.00366 -0.00189 0.00176 2.10551 + A3 2.08750 -0.00012 -0.00023 -0.00053 -0.00078 2.08673 + A4 2.08514 -0.00050 0.00487 -0.00385 0.00098 2.08612 + A5 2.13188 0.00084 -0.00472 0.00567 0.00087 2.13276 + A6 2.06591 -0.00034 0.00020 -0.00175 -0.00162 2.06428 + A7 2.09370 0.00022 -0.00272 0.00196 -0.00075 2.09295 + A8 2.10366 -0.00030 0.00704 -0.00413 0.00290 2.10657 + A9 2.08582 0.00009 -0.00431 0.00217 -0.00215 2.08367 + A10 2.11879 0.00012 0.00028 0.00050 0.00077 2.11956 + A11 2.07760 -0.00005 -0.00039 -0.00009 -0.00048 2.07712 + A12 2.08678 -0.00007 0.00013 -0.00041 -0.00028 2.08650 + A13 2.05642 -0.00018 0.00039 -0.00119 -0.00082 2.05560 + A14 2.11365 0.00008 -0.00031 0.00063 0.00032 2.11397 + A15 2.11288 0.00010 -0.00011 0.00061 0.00051 2.11339 + A16 2.12031 0.00009 0.00073 0.00016 0.00087 2.12118 + A17 2.07688 -0.00005 -0.00065 -0.00000 -0.00066 2.07623 + A18 2.08598 -0.00004 -0.00004 -0.00016 -0.00021 2.08577 + A19 1.68929 0.00011 -0.00110 0.00093 -0.00016 1.68913 + A20 1.93093 0.00007 -0.00151 0.00158 0.00007 1.93100 + A21 1.94194 0.00007 -0.00007 0.00027 0.00020 1.94214 + A22 1.94176 0.00008 -0.00034 0.00044 0.00009 1.94185 + A23 1.87580 -0.00001 -0.00212 0.00104 -0.00108 1.87472 + A24 1.87559 -0.00001 -0.00212 0.00109 -0.00103 1.87456 + A25 1.89523 -0.00022 0.00617 -0.00448 0.00169 1.89692 + D1 -0.00711 0.00001 0.00748 -0.00089 0.00659 -0.00052 + D2 -3.12383 -0.00008 -0.00567 -0.00412 -0.00978 -3.13361 + D3 3.13629 -0.00005 0.01293 -0.00612 0.00682 -3.14007 + D4 0.01958 -0.00015 -0.00022 -0.00935 -0.00956 0.01002 + D5 0.00911 -0.00005 -0.00813 -0.00113 -0.00926 -0.00015 + D6 -3.13778 -0.00005 -0.00226 -0.00269 -0.00494 3.14046 + D7 -3.13428 0.00001 -0.01354 0.00405 -0.00948 3.13943 + D8 0.00201 0.00001 -0.00767 0.00249 -0.00516 -0.00315 + D9 -0.00195 0.00004 -0.00096 0.00214 0.00116 -0.00079 + D10 3.13883 0.00005 0.00348 0.00143 0.00491 -3.13945 + D11 3.11570 0.00015 0.01157 0.00535 0.01693 3.13263 + D12 -0.02670 0.00016 0.01601 0.00464 0.02068 -0.00602 + D13 -0.19378 0.00033 0.21631 0.00166 0.21794 0.02417 + D14 2.97243 0.00023 0.20320 -0.00150 0.20173 -3.10903 + D15 0.00939 -0.00005 -0.00516 -0.00140 -0.00657 0.00283 + D16 -3.13676 -0.00001 -0.00117 -0.00006 -0.00123 -3.13799 + D17 -3.13139 -0.00006 -0.00960 -0.00069 -0.01027 3.14152 + D18 0.00563 -0.00002 -0.00561 0.00065 -0.00493 0.00070 + D19 -0.00743 0.00001 0.00458 -0.00058 0.00401 -0.00342 + D20 3.11134 0.00004 0.00282 0.00157 0.00440 3.11574 + D21 3.13875 -0.00003 0.00057 -0.00193 -0.00135 3.13740 + D22 -0.02566 -0.00001 -0.00119 0.00022 -0.00097 -0.02663 + D23 -0.00185 0.00004 0.00204 0.00187 0.00392 0.00207 + D24 -3.13811 0.00004 -0.00386 0.00343 -0.00041 -3.13853 + D25 -3.12063 0.00002 0.00381 -0.00028 0.00354 -3.11709 + D26 0.02629 0.00002 -0.00209 0.00128 -0.00080 0.02549 + D27 -1.56412 -0.00001 -0.00097 -0.00056 -0.00153 -1.56565 + D28 0.51976 0.00008 -0.00467 0.00197 -0.00270 0.51706 + D29 2.63555 -0.00010 0.00291 -0.00325 -0.00034 2.63521 + D30 1.55391 0.00001 -0.00278 0.00164 -0.00115 1.55277 + D31 -2.64539 0.00010 -0.00649 0.00417 -0.00232 -2.64771 + D32 -0.52960 -0.00008 0.00109 -0.00106 0.00004 -0.52956 + Item Value Threshold Converged? + Maximum Force 0.000843 0.000450 NO + RMS Force 0.000253 0.000300 YES + Maximum Displacement 0.352063 0.001800 NO + RMS Displacement 0.049283 0.001200 NO + Predicted change in Energy=-8.214652D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.991292 -1.234112 0.105334 + 2 6 0 0.299464 -1.189516 0.069409 + 3 6 0 0.992733 0.020643 0.082924 + 4 6 0 0.282359 1.219816 0.050651 + 5 6 0 -1.107571 1.201656 0.004409 + 6 6 0 -1.820404 0.000873 -0.007416 + 7 6 0 -1.090862 -1.189351 0.024602 + 8 1 0 0.834088 -2.133343 0.095428 + 9 1 0 0.802646 2.172521 0.058451 + 10 1 0 -1.645846 2.144183 -0.023709 + 11 1 0 -1.616659 -2.139380 0.013510 + 12 16 0 2.776155 0.094991 0.127793 + 13 6 0 -3.324576 -0.010250 -0.024238 + 14 1 0 -3.722276 -0.011136 0.996897 + 15 1 0 -3.722003 0.873527 -0.529191 + 16 1 0 -3.708627 -0.902098 -0.525343 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 2.692437 0.000000 + 3 C 2.359905 1.394736 0.000000 + 4 C 3.655553 2.409465 1.394162 0.000000 + 5 C 4.769049 2.775189 2.410857 1.390817 0.000000 + 6 C 4.968935 2.432440 2.814656 2.431214 1.396477 + 7 C 4.083198 1.391048 2.410157 2.773175 2.391151 + 8 H 2.337144 1.085040 2.159857 3.398542 3.860122 + 9 H 4.049384 3.399500 2.160396 1.085544 2.143462 + 10 H 5.738692 3.860887 3.388642 2.139617 1.085767 + 11 H 4.696930 2.139367 3.388133 3.858995 3.379612 + 12 S 1.346589 2.790585 1.785535 2.736823 4.040205 + 13 C 6.434657 3.812230 4.318749 3.811646 2.526786 + 14 H 6.882045 4.292226 4.802881 4.295081 3.048373 + 15 H 7.064920 4.559240 4.830200 4.060917 2.688430 + 16 H 6.737722 4.062159 4.829516 4.556562 3.387021 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.396385 0.000000 + 8 H 3.407607 2.145128 0.000000 + 9 H 3.405992 3.858588 4.306137 0.000000 + 10 H 2.150468 3.379763 4.945857 2.450034 0.000000 + 11 H 2.150032 1.085882 2.452123 4.944446 4.283825 + 12 S 4.599510 4.076028 2.956035 2.866300 4.876088 + 13 C 1.504307 2.526290 4.670795 4.669613 2.731248 + 14 H 2.150792 3.042677 5.106551 5.111160 3.162056 + 15 H 2.156352 3.388961 5.494488 4.743960 2.486063 + 16 H 2.156152 2.690288 4.747377 5.490508 3.713022 + 11 12 13 14 15 + 11 H 0.000000 + 12 S 4.929735 0.000000 + 13 C 2.729762 6.103532 0.000000 + 14 H 3.151206 6.557149 1.095848 0.000000 + 15 H 3.715456 6.577523 1.092698 1.763966 0.000000 + 16 H 2.489491 6.593419 1.092700 1.763863 1.775680 + 16 + 16 H 0.000000 + Stoichiometry C7H8S + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.988205 1.250845 -0.033265 + 2 6 0 -0.296472 1.199608 0.000886 + 3 6 0 -0.992952 -0.008774 0.005189 + 4 6 0 -0.285051 -1.209831 0.000007 + 5 6 0 1.105652 -1.195303 -0.010338 + 6 6 0 1.821622 0.003668 -0.012377 + 7 6 0 1.094543 1.195821 -0.007882 + 8 1 0 -0.829174 2.144864 0.006217 + 9 1 0 -0.807802 -2.161217 0.001217 + 10 1 0 1.642062 -2.139284 -0.017681 + 11 1 0 1.622879 2.144495 -0.012220 + 12 16 0 -2.777123 -0.078565 0.004374 + 13 6 0 3.325748 0.011104 0.009697 + 14 1 0 3.696879 0.018499 1.040760 + 15 1 0 3.733854 -0.877275 -0.478383 + 16 1 0 3.724926 0.898357 -0.487728 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.4563421 0.9711078 0.8286282 + Standard basis: 6-311+G(d,p) (5D, 7F) + There are 240 symmetry adapted cartesian basis functions of A symmetry. + There are 232 symmetry adapted basis functions of A symmetry. + 232 basis functions, 366 primitive gaussians, 240 cartesian basis functions + 33 alpha electrons 33 beta electrons + nuclear repulsion energy 395.1099308491 Hartrees. + NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 395.1024808336 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 16. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 H 1 1.2000 1.000 -2.988205 1.250845 -0.033265 + 2 C 2 1.8500 1.000 -0.296472 1.199608 0.000886 + 3 C 3 1.8500 1.000 -0.992952 -0.008774 0.005189 + 4 C 4 1.8500 1.000 -0.285051 -1.209831 0.000007 + 5 C 5 1.8500 1.000 1.105652 -1.195303 -0.010338 + 6 C 6 1.8500 1.000 1.821622 0.003668 -0.012377 + 7 C 7 1.8500 1.000 1.094543 1.195821 -0.007882 + 8 H 8 1.2000 1.000 -0.829174 2.144864 0.006217 + 9 H 9 1.2000 1.000 -0.807802 -2.161217 0.001217 + 10 H 10 1.2000 1.000 1.642062 -2.139284 -0.017681 + 11 H 11 1.2000 1.000 1.622879 2.144495 -0.012220 + 12 S 12 2.4900 1.000 -2.777123 -0.078565 0.004374 + 13 C 13 1.8500 1.000 3.325748 0.011104 0.009697 + 14 H 14 1.2000 1.000 3.696879 0.018499 1.040760 + 15 H 15 1.2000 1.000 3.733854 -0.877275 -0.478383 + 16 H 16 1.2000 1.000 3.724926 0.898357 -0.487728 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 395.0998478479 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 232 RedAO= T EigKep= 2.64D-06 NBF= 232 + NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000035 -0.000001 0.000030 Ang= -0.01 deg. + ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 5787963. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1370. + Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 568 180. + Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1374. + Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1385 315. + Error on total polarization charges = 0.03633 + SCF Done: E(RwB97XD) = -669.744517011 A.U. after 14 cycles + NFock= 14 Conv=0.43D-08 -V/T= 2.0027 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000018380 0.000714900 0.000107333 + 2 6 -0.001381827 0.001111783 0.000413307 + 3 6 0.001482330 -0.000694630 -0.000470147 + 4 6 -0.001438461 -0.000187160 0.000029784 + 5 6 0.000414346 -0.000737983 0.000200893 + 6 6 0.001225164 0.000038825 0.000072500 + 7 6 0.000409457 0.000534336 -0.000053076 + 8 1 0.000074092 0.000163835 -0.000242161 + 9 1 0.000285897 -0.000459794 -0.000140839 + 10 1 -0.000018613 0.000004108 -0.000028449 + 11 1 0.000007692 -0.000004656 -0.000060530 + 12 16 -0.000643703 -0.000468807 0.000146058 + 13 6 -0.000372505 -0.000006921 0.000679818 + 14 1 0.000112516 0.000004280 -0.000226383 + 15 1 -0.000054142 -0.000283768 -0.000209870 + 16 1 -0.000083863 0.000271652 -0.000218238 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001482330 RMS 0.000531328 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000935078 RMS 0.000324705 + Search for a local minimum. + Step number 4 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 + DE= -6.19D-05 DEPred=-8.21D-05 R= 7.54D-01 + TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 1.1617D+00 8.9863D-01 + Trust test= 7.54D-01 RLast= 3.00D-01 DXMaxT set to 8.99D-01 + ITU= 1 1 1 0 + Eigenvalues --- 0.00183 0.00683 0.01556 0.01886 0.02161 + Eigenvalues --- 0.02182 0.02203 0.02207 0.02211 0.02228 + Eigenvalues --- 0.02290 0.07250 0.07267 0.15997 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16397 + Eigenvalues --- 0.17720 0.22078 0.23394 0.24503 0.25008 + Eigenvalues --- 0.25650 0.26962 0.29938 0.32630 0.34354 + Eigenvalues --- 0.34544 0.34660 0.35304 0.35325 0.35457 + Eigenvalues --- 0.35735 0.42686 0.43042 0.46870 0.47121 + Eigenvalues --- 0.47748 0.63551 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 + RFO step: Lambda=-2.96903191D-05. + DidBck=T Rises=F RFO-DIIS coefs: 0.79947 0.22628 -0.04971 0.02396 + Iteration 1 RMS(Cart)= 0.01137850 RMS(Int)= 0.00023685 + Iteration 2 RMS(Cart)= 0.00021379 RMS(Int)= 0.00000142 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000142 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.54468 -0.00071 -0.00020 -0.00126 -0.00146 2.54322 + R2 2.63567 -0.00068 -0.00002 -0.00074 -0.00076 2.63491 + R3 2.62870 -0.00082 -0.00025 -0.00088 -0.00113 2.62757 + R4 2.05043 -0.00011 -0.00001 -0.00011 -0.00012 2.05031 + R5 2.63459 -0.00035 -0.00011 -0.00005 -0.00016 2.63442 + R6 3.37417 -0.00065 -0.00010 -0.00106 -0.00116 3.37301 + R7 2.62826 -0.00082 -0.00008 -0.00090 -0.00098 2.62728 + R8 2.05138 -0.00027 -0.00005 -0.00040 -0.00045 2.05093 + R9 2.63896 -0.00088 -0.00018 -0.00093 -0.00111 2.63785 + R10 2.05180 0.00001 -0.00002 0.00007 0.00005 2.05185 + R11 2.63878 -0.00085 -0.00002 -0.00081 -0.00084 2.63795 + R12 2.84273 0.00040 0.00011 0.00054 0.00065 2.84338 + R13 2.05202 0.00000 -0.00002 0.00002 0.00000 2.05202 + R14 2.07085 -0.00025 -0.00010 -0.00042 -0.00053 2.07032 + R15 2.06490 -0.00011 -0.00001 -0.00013 -0.00015 2.06475 + R16 2.06490 -0.00009 -0.00001 -0.00012 -0.00012 2.06478 + A1 2.09095 0.00045 0.00022 0.00108 0.00130 2.09225 + A2 2.10551 -0.00037 -0.00036 -0.00103 -0.00139 2.10412 + A3 2.08673 -0.00009 0.00014 -0.00004 0.00010 2.08682 + A4 2.08612 -0.00073 -0.00021 -0.00167 -0.00187 2.08425 + A5 2.13276 0.00094 -0.00007 0.00195 0.00188 2.13463 + A6 2.06428 -0.00020 0.00024 -0.00023 0.00001 2.06429 + A7 2.09295 0.00037 0.00013 0.00106 0.00119 2.09414 + A8 2.10657 -0.00067 -0.00059 -0.00217 -0.00276 2.10381 + A9 2.08367 0.00030 0.00045 0.00111 0.00157 2.08523 + A10 2.11956 -0.00000 -0.00010 -0.00023 -0.00033 2.11923 + A11 2.07712 0.00001 0.00007 0.00015 0.00022 2.07734 + A12 2.08650 -0.00001 0.00003 0.00008 0.00011 2.08661 + A13 2.05560 -0.00008 0.00012 -0.00010 0.00002 2.05562 + A14 2.11397 0.00002 -0.00003 -0.00003 -0.00007 2.11391 + A15 2.11339 0.00006 -0.00009 0.00016 0.00007 2.11346 + A16 2.12118 -0.00002 -0.00017 -0.00014 -0.00030 2.12088 + A17 2.07623 0.00000 0.00014 -0.00004 0.00010 2.07633 + A18 2.08577 0.00001 0.00002 0.00018 0.00020 2.08597 + A19 1.68913 0.00025 -0.00024 0.00212 0.00188 1.69101 + A20 1.93100 0.00002 0.00001 0.00042 0.00044 1.93144 + A21 1.94214 0.00007 -0.00003 -0.00003 -0.00006 1.94208 + A22 1.94185 0.00011 0.00001 0.00012 0.00013 1.94198 + A23 1.87472 0.00007 0.00020 0.00069 0.00089 1.87561 + A24 1.87456 0.00006 0.00019 0.00073 0.00092 1.87548 + A25 1.89692 -0.00034 -0.00037 -0.00192 -0.00230 1.89463 + D1 -0.00052 0.00003 -0.00122 0.00168 0.00046 -0.00006 + D2 -3.13361 -0.00012 0.00190 -0.00477 -0.00287 -3.13649 + D3 -3.14007 -0.00009 -0.00140 -0.00159 -0.00299 3.14012 + D4 0.01002 -0.00025 0.00171 -0.00804 -0.00632 0.00369 + D5 -0.00015 -0.00008 0.00167 -0.00297 -0.00130 -0.00145 + D6 3.14046 -0.00008 0.00085 -0.00245 -0.00160 3.13886 + D7 3.13943 0.00004 0.00185 0.00027 0.00212 3.14154 + D8 -0.00315 0.00005 0.00103 0.00078 0.00181 -0.00134 + D9 -0.00079 0.00004 -0.00015 0.00057 0.00042 -0.00037 + D10 -3.13945 0.00003 -0.00098 0.00106 0.00009 -3.13936 + D11 3.13263 0.00019 -0.00315 0.00678 0.00363 3.13626 + D12 -0.00602 0.00018 -0.00397 0.00727 0.00329 -0.00273 + D13 0.02417 -0.00004 -0.04198 0.00197 -0.04000 -0.01583 + D14 -3.10903 -0.00019 -0.03889 -0.00439 -0.04329 3.13087 + D15 0.00283 -0.00006 0.00114 -0.00164 -0.00050 0.00233 + D16 -3.13799 -0.00001 0.00018 0.00010 0.00028 -3.13772 + D17 3.14152 -0.00006 0.00195 -0.00213 -0.00017 3.14135 + D18 0.00070 0.00000 0.00099 -0.00040 0.00060 0.00130 + D19 -0.00342 0.00002 -0.00071 0.00041 -0.00030 -0.00372 + D20 3.11574 0.00005 -0.00078 0.00163 0.00086 3.11660 + D21 3.13740 -0.00004 0.00025 -0.00133 -0.00108 3.13632 + D22 -0.02663 -0.00001 0.00019 -0.00011 0.00008 -0.02655 + D23 0.00207 0.00006 -0.00069 0.00190 0.00121 0.00328 + D24 -3.13853 0.00006 0.00013 0.00138 0.00151 -3.13702 + D25 -3.11709 0.00003 -0.00063 0.00068 0.00005 -3.11705 + D26 0.02549 0.00002 0.00019 0.00016 0.00035 0.02584 + D27 -1.56565 -0.00001 0.00028 -0.00063 -0.00035 -1.56600 + D28 0.51706 0.00013 0.00052 0.00049 0.00101 0.51807 + D29 2.63521 -0.00017 0.00003 -0.00190 -0.00188 2.63333 + D30 1.55277 0.00002 0.00022 0.00063 0.00085 1.55361 + D31 -2.64771 0.00017 0.00045 0.00175 0.00221 -2.64550 + D32 -0.52956 -0.00014 -0.00004 -0.00064 -0.00068 -0.53024 + Item Value Threshold Converged? + Maximum Force 0.000935 0.000450 NO + RMS Force 0.000325 0.000300 NO + Maximum Displacement 0.081334 0.001800 NO + RMS Displacement 0.011384 0.001200 NO + Predicted change in Energy=-1.488997D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.993194 -1.232150 0.148374 + 2 6 0 0.298805 -1.189044 0.060287 + 3 6 0 0.993238 0.019987 0.073326 + 4 6 0 0.281872 1.218578 0.045283 + 5 6 0 -1.107711 1.201070 0.004267 + 6 6 0 -1.820377 0.000867 -0.007039 + 7 6 0 -1.091054 -1.189103 0.019682 + 8 1 0 0.833846 -2.132710 0.080257 + 9 1 0 0.803959 2.170030 0.052742 + 10 1 0 -1.645902 2.143759 -0.020840 + 11 1 0 -1.616746 -2.139178 0.007422 + 12 16 0 2.776014 0.095662 0.117250 + 13 6 0 -3.324940 -0.010017 -0.019308 + 14 1 0 -3.719878 -0.012611 1.002596 + 15 1 0 -3.723664 0.873967 -0.522705 + 16 1 0 -3.710745 -0.900084 -0.522085 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 2.696173 0.000000 + 3 C 2.360785 1.394333 0.000000 + 4 C 3.656223 2.407728 1.394076 0.000000 + 5 C 4.770613 2.773819 2.411164 1.390298 0.000000 + 6 C 4.971414 2.431328 2.814828 2.430023 1.395890 + 7 C 4.086502 1.390452 2.410197 2.771734 2.390281 + 8 H 2.340605 1.084976 2.158601 3.396620 3.858693 + 9 H 4.046817 3.396853 2.158456 1.085307 2.143762 + 10 H 5.739914 3.859539 3.388854 2.139309 1.085791 + 11 H 4.700437 2.138898 3.387972 3.857552 3.378814 + 12 S 1.345816 2.791107 1.784922 2.736214 4.039556 + 13 C 6.437433 3.811557 4.319275 3.810867 2.526537 + 14 H 6.876213 4.292057 4.803964 4.294913 3.048459 + 15 H 7.071228 4.558086 4.830497 4.060257 2.688476 + 16 H 6.745560 4.061914 4.829959 4.555395 3.386397 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.395942 0.000000 + 8 H 3.406563 2.144599 0.000000 + 9 H 3.405287 3.856934 4.302931 0.000000 + 10 H 2.150028 3.378975 4.944447 2.451106 0.000000 + 11 H 2.149759 1.085884 2.451683 4.942786 4.283130 + 12 S 4.599049 4.076072 2.956184 2.862895 4.875153 + 13 C 1.504652 2.526264 4.670251 4.669646 2.730920 + 14 H 2.151197 3.043184 5.107047 5.111873 3.162078 + 15 H 2.156552 3.388374 5.493138 4.744500 2.486229 + 16 H 2.156496 2.690692 4.747156 5.489861 3.712116 + 11 12 13 14 15 + 11 H 0.000000 + 12 S 4.929798 0.000000 + 13 C 2.729829 6.103397 0.000000 + 14 H 3.152114 6.556842 1.095569 0.000000 + 15 H 3.714725 6.577319 1.092620 1.764251 0.000000 + 16 H 2.490093 6.593808 1.092635 1.764184 1.774098 + 16 + 16 H 0.000000 + Stoichiometry C7H8S + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.991266 1.249658 0.020467 + 2 6 0 -0.295665 1.199176 -0.002735 + 3 6 0 -0.993447 -0.007988 0.001699 + 4 6 0 -0.284826 -1.208527 -0.001315 + 5 6 0 1.105383 -1.194794 -0.009133 + 6 6 0 1.821328 0.003508 -0.011339 + 7 6 0 1.094763 1.195463 -0.010020 + 8 1 0 -0.828502 2.144299 -0.001870 + 9 1 0 -0.809488 -2.158589 -0.000042 + 10 1 0 1.641494 -2.138983 -0.015065 + 11 1 0 1.623140 2.144107 -0.015996 + 12 16 0 -2.776960 -0.078876 0.003388 + 13 6 0 3.325776 0.010520 0.012381 + 14 1 0 3.696134 0.018980 1.043416 + 15 1 0 3.734072 -0.877825 -0.475426 + 16 1 0 3.725894 0.896218 -0.486915 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.4619517 0.9711301 0.8287777 + Standard basis: 6-311+G(d,p) (5D, 7F) + There are 240 symmetry adapted cartesian basis functions of A symmetry. + There are 232 symmetry adapted basis functions of A symmetry. + 232 basis functions, 366 primitive gaussians, 240 cartesian basis functions + 33 alpha electrons 33 beta electrons + nuclear repulsion energy 395.1820462882 Hartrees. + NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 395.1745966149 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 16. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 H 1 1.2000 1.000 -2.991266 1.249658 0.020467 + 2 C 2 1.8500 1.000 -0.295665 1.199176 -0.002735 + 3 C 3 1.8500 1.000 -0.993447 -0.007988 0.001699 + 4 C 4 1.8500 1.000 -0.284826 -1.208527 -0.001315 + 5 C 5 1.8500 1.000 1.105383 -1.194794 -0.009133 + 6 C 6 1.8500 1.000 1.821328 0.003508 -0.011339 + 7 C 7 1.8500 1.000 1.094763 1.195463 -0.010020 + 8 H 8 1.2000 1.000 -0.828502 2.144299 -0.001870 + 9 H 9 1.2000 1.000 -0.809488 -2.158589 -0.000042 + 10 H 10 1.2000 1.000 1.641494 -2.138983 -0.015065 + 11 H 11 1.2000 1.000 1.623140 2.144107 -0.015996 + 12 S 12 2.4900 1.000 -2.776960 -0.078876 0.003388 + 13 C 13 1.8500 1.000 3.325776 0.010520 0.012381 + 14 H 14 1.2000 1.000 3.696134 0.018980 1.043416 + 15 H 15 1.2000 1.000 3.734072 -0.877825 -0.475426 + 16 H 16 1.2000 1.000 3.725894 0.896218 -0.486915 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 395.1719625569 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 232 RedAO= T EigKep= 2.63D-06 NBF= 232 + NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000031 0.000005 0.000032 Ang= 0.01 deg. + ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 5771307. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1376. + Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 567 180. + Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1376. + Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1375 1233. + Error on total polarization charges = 0.03632 + SCF Done: E(RwB97XD) = -669.744534969 A.U. after 12 cycles + NFock= 12 Conv=0.70D-08 -V/T= 2.0027 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000092865 0.000295917 -0.000028547 + 2 6 -0.000633712 0.000498519 0.000098692 + 3 6 0.000969192 -0.000561781 0.000019010 + 4 6 -0.000690044 0.000016423 -0.000014077 + 5 6 0.000315183 -0.000318554 -0.000015752 + 6 6 0.000523693 -0.000084293 0.000000943 + 7 6 0.000118927 0.000296575 0.000023257 + 8 1 0.000029475 0.000041482 -0.000119622 + 9 1 0.000142469 -0.000153106 -0.000062173 + 10 1 0.000008230 -0.000003460 0.000006188 + 11 1 0.000014056 0.000000906 -0.000022981 + 12 16 -0.000487342 -0.000017753 0.000073745 + 13 6 -0.000184481 0.000001333 0.000367412 + 14 1 0.000041404 -0.000000604 -0.000106798 + 15 1 -0.000033083 -0.000128373 -0.000109142 + 16 1 -0.000041102 0.000116768 -0.000110155 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000969192 RMS 0.000274679 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000601271 RMS 0.000163275 + Search for a local minimum. + Step number 5 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 + DE= -1.80D-05 DEPred=-1.49D-05 R= 1.21D+00 + TightC=F SS= 1.41D+00 RLast= 6.02D-02 DXNew= 1.5113D+00 1.8067D-01 + Trust test= 1.21D+00 RLast= 6.02D-02 DXMaxT set to 8.99D-01 + ITU= 1 1 1 1 0 + Eigenvalues --- 0.00208 0.00684 0.01550 0.01916 0.02043 + Eigenvalues --- 0.02187 0.02195 0.02207 0.02209 0.02212 + Eigenvalues --- 0.02324 0.06915 0.07244 0.15338 0.15998 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16049 + Eigenvalues --- 0.17804 0.21955 0.22092 0.24110 0.24971 + Eigenvalues --- 0.25482 0.26697 0.27796 0.31877 0.34236 + Eigenvalues --- 0.34543 0.34592 0.35304 0.35330 0.35456 + Eigenvalues --- 0.35588 0.42628 0.42700 0.46481 0.46996 + Eigenvalues --- 0.47267 0.52524 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 + RFO step: Lambda=-1.11646677D-05. + DidBck=F Rises=F RFO-DIIS coefs: 1.19121 0.22260 -0.85537 0.21211 0.22944 + Iteration 1 RMS(Cart)= 0.00513407 RMS(Int)= 0.00003822 + Iteration 2 RMS(Cart)= 0.00003296 RMS(Int)= 0.00000945 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000945 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.54322 -0.00030 -0.00183 0.00072 -0.00112 2.54211 + R2 2.63491 -0.00025 -0.00093 0.00042 -0.00052 2.63439 + R3 2.62757 -0.00032 -0.00119 0.00038 -0.00082 2.62676 + R4 2.05031 -0.00002 -0.00021 0.00021 -0.00000 2.05031 + R5 2.63442 -0.00009 -0.00048 0.00062 0.00014 2.63456 + R6 3.37301 -0.00057 -0.00153 -0.00047 -0.00200 3.37102 + R7 2.62728 -0.00044 -0.00115 0.00016 -0.00099 2.62629 + R8 2.05093 -0.00007 -0.00051 0.00030 -0.00022 2.05072 + R9 2.63785 -0.00031 -0.00139 0.00069 -0.00070 2.63715 + R10 2.05185 -0.00001 0.00005 -0.00004 0.00001 2.05186 + R11 2.63795 -0.00043 -0.00132 0.00058 -0.00073 2.63721 + R12 2.84338 0.00022 0.00091 -0.00030 0.00061 2.84399 + R13 2.05202 -0.00001 0.00000 -0.00002 -0.00001 2.05201 + R14 2.07032 -0.00011 -0.00046 -0.00001 -0.00047 2.06985 + R15 2.06475 -0.00004 -0.00023 0.00015 -0.00008 2.06467 + R16 2.06478 -0.00003 -0.00020 0.00014 -0.00006 2.06472 + A1 2.09225 0.00019 0.00130 -0.00024 0.00106 2.09330 + A2 2.10412 -0.00014 -0.00113 0.00008 -0.00106 2.10306 + A3 2.08682 -0.00005 -0.00017 0.00016 -0.00001 2.08682 + A4 2.08425 -0.00032 -0.00206 0.00048 -0.00156 2.08269 + A5 2.13463 0.00060 0.00257 -0.00029 0.00230 2.13693 + A6 2.06429 -0.00028 -0.00058 -0.00019 -0.00074 2.06355 + A7 2.09414 0.00014 0.00114 -0.00022 0.00092 2.09506 + A8 2.10381 -0.00027 -0.00239 0.00011 -0.00228 2.10153 + A9 2.08523 0.00014 0.00125 0.00010 0.00135 2.08659 + A10 2.11923 0.00005 0.00002 -0.00019 -0.00017 2.11906 + A11 2.07734 -0.00003 0.00007 -0.00004 0.00003 2.07737 + A12 2.08661 -0.00002 -0.00010 0.00023 0.00014 2.08675 + A13 2.05562 -0.00006 -0.00041 0.00037 -0.00004 2.05558 + A14 2.11391 0.00002 0.00019 -0.00024 -0.00005 2.11386 + A15 2.11346 0.00003 0.00024 -0.00013 0.00010 2.11356 + A16 2.12088 0.00001 -0.00004 -0.00020 -0.00022 2.12066 + A17 2.07633 -0.00001 0.00001 -0.00003 -0.00002 2.07631 + A18 2.08597 0.00001 0.00001 0.00023 0.00024 2.08621 + A19 1.69101 -0.00012 0.00136 -0.00092 0.00044 1.69144 + A20 1.93144 0.00003 0.00072 -0.00024 0.00048 1.93192 + A21 1.94208 0.00003 0.00008 -0.00016 -0.00008 1.94199 + A22 1.94198 0.00004 0.00016 -0.00012 0.00004 1.94202 + A23 1.87561 0.00003 0.00069 0.00014 0.00083 1.87644 + A24 1.87548 0.00003 0.00071 0.00014 0.00085 1.87633 + A25 1.89463 -0.00016 -0.00237 0.00027 -0.00209 1.89253 + D1 -0.00006 -0.00003 -0.00067 -0.00050 -0.00118 -0.00124 + D2 -3.13649 -0.00003 -0.00198 -0.00015 -0.00214 -3.13863 + D3 3.14012 -0.00007 -0.00332 -0.00029 -0.00362 3.13650 + D4 0.00369 -0.00007 -0.00463 0.00006 -0.00458 -0.00089 + D5 -0.00145 0.00000 -0.00012 0.00003 -0.00009 -0.00154 + D6 3.13886 -0.00001 -0.00106 0.00041 -0.00066 3.13820 + D7 3.14154 0.00004 0.00251 -0.00018 0.00232 -3.13932 + D8 -0.00134 0.00003 0.00157 0.00020 0.00176 0.00042 + D9 -0.00037 0.00003 0.00081 0.00037 0.00119 0.00082 + D10 -3.13936 0.00004 0.00051 0.00137 0.00188 -3.13748 + D11 3.13626 0.00003 0.00212 0.00003 0.00213 3.13839 + D12 -0.00273 0.00004 0.00182 0.00103 0.00281 0.00009 + D13 -0.01583 0.00002 -0.01570 -0.00024 -0.01591 -0.03174 + D14 3.13087 0.00003 -0.01695 0.00011 -0.01686 3.11401 + D15 0.00233 -0.00000 -0.00018 0.00024 0.00006 0.00239 + D16 -3.13772 -0.00001 0.00019 -0.00036 -0.00017 -3.13789 + D17 3.14135 -0.00002 0.00014 -0.00075 -0.00063 3.14072 + D18 0.00130 -0.00002 0.00051 -0.00135 -0.00086 0.00044 + D19 -0.00372 -0.00002 -0.00060 -0.00069 -0.00130 -0.00502 + D20 3.11660 -0.00001 0.00053 -0.00082 -0.00030 3.11630 + D21 3.13632 -0.00002 -0.00097 -0.00009 -0.00107 3.13525 + D22 -0.02655 -0.00000 0.00015 -0.00021 -0.00007 -0.02662 + D23 0.00328 0.00002 0.00076 0.00056 0.00132 0.00460 + D24 -3.13702 0.00004 0.00171 0.00018 0.00189 -3.13513 + D25 -3.11705 0.00001 -0.00036 0.00069 0.00032 -3.11672 + D26 0.02584 0.00002 0.00059 0.00031 0.00090 0.02674 + D27 -1.56600 -0.00000 -0.00022 0.00000 -0.00022 -1.56622 + D28 0.51807 0.00007 0.00117 -0.00008 0.00109 0.51915 + D29 2.63333 -0.00008 -0.00168 0.00007 -0.00162 2.63171 + D30 1.55361 0.00001 0.00093 -0.00012 0.00081 1.55442 + D31 -2.64550 0.00008 0.00232 -0.00021 0.00211 -2.64339 + D32 -0.53024 -0.00007 -0.00053 -0.00006 -0.00059 -0.53083 + Item Value Threshold Converged? + Maximum Force 0.000601 0.000450 NO + RMS Force 0.000163 0.000300 YES + Maximum Displacement 0.035121 0.001800 NO + RMS Displacement 0.005136 0.001200 NO + Predicted change in Energy=-2.773113D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.994096 -1.229301 0.166960 + 2 6 0 0.298186 -1.189005 0.056222 + 3 6 0 0.993703 0.019079 0.069926 + 4 6 0 0.281632 1.217362 0.042939 + 5 6 0 -1.107488 1.200415 0.003808 + 6 6 0 -1.820257 0.000695 -0.006587 + 7 6 0 -1.091295 -1.189097 0.017493 + 8 1 0 0.833367 -2.132670 0.071974 + 9 1 0 0.805355 2.167793 0.049190 + 10 1 0 -1.645373 2.143309 -0.020314 + 11 1 0 -1.616909 -2.139190 0.004084 + 12 16 0 2.775304 0.096986 0.114752 + 13 6 0 -3.325164 -0.009769 -0.016442 + 14 1 0 -3.718856 -0.012680 1.005676 + 15 1 0 -3.724341 0.873878 -0.519983 + 16 1 0 -3.712047 -0.898782 -0.520186 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 2.698485 0.000000 + 3 C 2.359966 1.394059 0.000000 + 4 C 3.654997 2.406461 1.394151 0.000000 + 5 C 4.770024 2.772723 2.411417 1.389775 0.000000 + 6 C 4.972022 2.430459 2.815060 2.429129 1.395520 + 7 C 4.088322 1.390020 2.410322 2.770671 2.389606 + 8 H 2.343896 1.084975 2.157715 3.395286 3.857593 + 9 H 4.042858 3.394902 2.157053 1.085193 2.144026 + 10 H 5.738837 3.858445 3.388986 2.138862 1.085796 + 11 H 4.702743 2.138494 3.387884 3.856476 3.378235 + 12 S 1.345226 2.791650 1.783866 2.734739 4.038061 + 13 C 6.438474 3.811108 4.319827 3.810296 2.526468 + 14 H 6.873670 4.292066 4.804670 4.294621 3.048702 + 15 H 7.073376 4.557217 4.831006 4.059887 2.688662 + 16 H 6.749353 4.061827 4.830610 4.554630 3.385990 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.395553 0.000000 + 8 H 3.405751 2.144207 0.000000 + 9 H 3.404888 3.855774 4.300614 0.000000 + 10 H 2.149784 3.378367 4.943346 2.451836 0.000000 + 11 H 2.149551 1.085876 2.451226 4.941609 4.282663 + 12 S 4.598170 4.076034 2.957078 2.858887 4.873199 + 13 C 1.504976 2.526289 4.669894 4.669825 2.730835 + 14 H 2.151636 3.043771 5.107729 5.112515 3.162321 + 15 H 2.156748 3.387872 5.492035 4.745137 2.486611 + 16 H 2.156783 2.691045 4.746991 5.489535 3.711514 + 11 12 13 14 15 + 11 H 0.000000 + 12 S 4.929935 0.000000 + 13 C 2.730016 6.102812 0.000000 + 14 H 3.153318 6.555905 1.095320 0.000000 + 15 H 3.714094 6.576613 1.092579 1.764553 0.000000 + 16 H 2.490597 6.593968 1.092603 1.764505 1.772703 + 16 + 16 H 0.000000 + Stoichiometry C7H8S + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.992464 1.247902 0.042362 + 2 6 0 -0.294833 1.199305 -0.005007 + 3 6 0 -0.994060 -0.006703 0.000098 + 4 6 0 -0.285109 -1.207135 -0.002602 + 5 6 0 1.104590 -1.194352 -0.009327 + 6 6 0 1.820962 0.003265 -0.010668 + 7 6 0 1.095167 1.195235 -0.011214 + 8 1 0 -0.827436 2.144554 -0.007781 + 9 1 0 -0.811651 -2.156028 -0.002566 + 10 1 0 1.640094 -2.138892 -0.014863 + 11 1 0 1.623766 2.143738 -0.018361 + 12 16 0 -2.776445 -0.079304 0.003720 + 13 6 0 3.325712 0.009428 0.014626 + 14 1 0 3.695407 0.017797 1.045636 + 15 1 0 3.733931 -0.878556 -0.473810 + 16 1 0 3.726901 0.894094 -0.485569 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.4660085 0.9713163 0.8290190 + Standard basis: 6-311+G(d,p) (5D, 7F) + There are 240 symmetry adapted cartesian basis functions of A symmetry. + There are 232 symmetry adapted basis functions of A symmetry. + 232 basis functions, 366 primitive gaussians, 240 cartesian basis functions + 33 alpha electrons 33 beta electrons + nuclear repulsion energy 395.2572762055 Hartrees. + NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 395.2498269738 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 16. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 H 1 1.2000 1.000 -2.992464 1.247902 0.042362 + 2 C 2 1.8500 1.000 -0.294833 1.199305 -0.005007 + 3 C 3 1.8500 1.000 -0.994060 -0.006703 0.000098 + 4 C 4 1.8500 1.000 -0.285109 -1.207135 -0.002602 + 5 C 5 1.8500 1.000 1.104590 -1.194352 -0.009327 + 6 C 6 1.8500 1.000 1.820962 0.003265 -0.010668 + 7 C 7 1.8500 1.000 1.095167 1.195235 -0.011214 + 8 H 8 1.2000 1.000 -0.827436 2.144554 -0.007781 + 9 H 9 1.2000 1.000 -0.811651 -2.156028 -0.002566 + 10 H 10 1.2000 1.000 1.640094 -2.138892 -0.014863 + 11 H 11 1.2000 1.000 1.623766 2.143738 -0.018361 + 12 S 12 2.4900 1.000 -2.776445 -0.079304 0.003720 + 13 C 13 1.8500 1.000 3.325712 0.009428 0.014626 + 14 H 14 1.2000 1.000 3.695407 0.017797 1.045636 + 15 H 15 1.2000 1.000 3.733931 -0.878556 -0.473810 + 16 H 16 1.2000 1.000 3.726901 0.894094 -0.485569 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 395.2471922939 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 232 RedAO= T EigKep= 2.62D-06 NBF= 232 + NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000001 0.000004 0.000078 Ang= -0.01 deg. + ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 5762988. + Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1384. + Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 818 65. + Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1384. + Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 568 47. + Error on total polarization charges = 0.03631 + SCF Done: E(RwB97XD) = -669.744537670 A.U. after 12 cycles + NFock= 12 Conv=0.32D-08 -V/T= 2.0027 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000046660 -0.000024317 -0.000068324 + 2 6 0.000023912 0.000030968 -0.000051634 + 3 6 0.000290569 -0.000262498 0.000157915 + 4 6 -0.000062446 0.000099021 -0.000056566 + 5 6 0.000145299 0.000008782 -0.000039362 + 6 6 -0.000031161 -0.000132934 -0.000042052 + 7 6 -0.000087822 0.000110587 0.000031921 + 8 1 -0.000007549 -0.000023171 0.000000145 + 9 1 -0.000003045 0.000048446 0.000015850 + 10 1 0.000004762 -0.000007775 0.000006889 + 11 1 0.000010424 0.000003983 0.000004823 + 12 16 -0.000197952 0.000156629 0.000017459 + 13 6 -0.000013249 0.000004213 0.000033897 + 14 1 -0.000011607 -0.000001985 -0.000000619 + 15 1 -0.000009275 -0.000001015 -0.000006639 + 16 1 -0.000004199 -0.000008933 -0.000003703 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000290569 RMS 0.000084181 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000241042 RMS 0.000052247 + Search for a local minimum. + Step number 6 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + 6 + DE= -2.70D-06 DEPred=-2.77D-06 R= 9.74D-01 + TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 1.5113D+00 7.6898D-02 + Trust test= 9.74D-01 RLast= 2.56D-02 DXMaxT set to 8.99D-01 + ITU= 1 1 1 1 1 0 + Eigenvalues --- 0.00182 0.00683 0.01557 0.02020 0.02040 + Eigenvalues --- 0.02188 0.02202 0.02208 0.02209 0.02212 + Eigenvalues --- 0.02375 0.06887 0.07236 0.15171 0.15998 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16052 + Eigenvalues --- 0.17938 0.21392 0.22100 0.24006 0.24964 + Eigenvalues --- 0.25513 0.26775 0.27702 0.31863 0.34246 + Eigenvalues --- 0.34544 0.34598 0.35305 0.35334 0.35466 + Eigenvalues --- 0.35616 0.42498 0.42694 0.46175 0.47059 + Eigenvalues --- 0.47453 0.53634 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 + RFO step: Lambda=-7.24243083D-06. + DidBck=F Rises=F RFO-DIIS coefs: 1.12148 -0.36880 0.47918 -0.36745 0.05967 + RFO-DIIS coefs: 0.07592 + Iteration 1 RMS(Cart)= 0.00640583 RMS(Int)= 0.00009616 + Iteration 2 RMS(Cart)= 0.00008985 RMS(Int)= 0.00000334 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000334 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.54211 0.00002 -0.00022 0.00026 0.00005 2.54215 + R2 2.63439 0.00001 -0.00014 0.00007 -0.00006 2.63433 + R3 2.62676 0.00007 -0.00002 0.00017 0.00015 2.62691 + R4 2.05031 0.00002 -0.00004 0.00007 0.00004 2.05034 + R5 2.63456 0.00009 -0.00008 0.00035 0.00026 2.63483 + R6 3.37102 -0.00024 -0.00038 -0.00037 -0.00075 3.37026 + R7 2.62629 -0.00007 -0.00016 -0.00002 -0.00018 2.62611 + R8 2.05072 0.00004 -0.00003 0.00010 0.00007 2.05079 + R9 2.63715 0.00007 -0.00012 0.00025 0.00013 2.63728 + R10 2.05186 -0.00001 0.00000 -0.00001 -0.00001 2.05185 + R11 2.63721 -0.00009 -0.00029 0.00008 -0.00021 2.63701 + R12 2.84399 0.00004 0.00014 -0.00006 0.00007 2.84407 + R13 2.05201 -0.00001 0.00000 -0.00002 -0.00001 2.05200 + R14 2.06985 0.00000 0.00001 -0.00002 -0.00000 2.06985 + R15 2.06467 0.00001 -0.00004 0.00006 0.00002 2.06469 + R16 2.06472 0.00001 -0.00004 0.00006 0.00002 2.06474 + A1 2.09330 -0.00001 0.00004 -0.00002 0.00003 2.09333 + A2 2.10306 0.00003 0.00012 -0.00002 0.00010 2.10316 + A3 2.08682 -0.00002 -0.00016 0.00004 -0.00013 2.08669 + A4 2.08269 -0.00002 -0.00017 0.00001 -0.00016 2.08253 + A5 2.13693 0.00017 0.00062 0.00010 0.00072 2.13766 + A6 2.06355 -0.00015 -0.00045 -0.00011 -0.00056 2.06299 + A7 2.09506 -0.00002 0.00003 -0.00000 0.00002 2.09509 + A8 2.10153 0.00003 0.00011 -0.00001 0.00010 2.10162 + A9 2.08659 -0.00002 -0.00014 0.00002 -0.00012 2.08646 + A10 2.11906 0.00005 0.00017 -0.00003 0.00015 2.11921 + A11 2.07737 -0.00003 -0.00010 0.00001 -0.00008 2.07729 + A12 2.08675 -0.00002 -0.00008 0.00002 -0.00006 2.08669 + A13 2.05558 -0.00004 -0.00023 0.00004 -0.00019 2.05540 + A14 2.11386 0.00002 0.00011 -0.00006 0.00005 2.11391 + A15 2.11356 0.00002 0.00012 0.00001 0.00013 2.11369 + A16 2.12066 0.00004 0.00014 0.00000 0.00015 2.12080 + A17 2.07631 -0.00002 -0.00010 -0.00005 -0.00015 2.07617 + A18 2.08621 -0.00001 -0.00005 0.00005 0.00000 2.08621 + A19 1.69144 -0.00013 -0.00015 -0.00006 -0.00022 1.69123 + A20 1.93192 0.00002 0.00016 -0.00008 0.00008 1.93200 + A21 1.94199 0.00001 0.00006 -0.00004 0.00001 1.94201 + A22 1.94202 -0.00000 0.00003 -0.00002 0.00001 1.94202 + A23 1.87644 -0.00001 -0.00007 0.00006 -0.00001 1.87643 + A24 1.87633 -0.00001 -0.00007 0.00006 -0.00000 1.87633 + A25 1.89253 -0.00001 -0.00013 0.00004 -0.00009 1.89244 + D1 -0.00124 -0.00003 0.00019 0.00002 0.00021 -0.00103 + D2 -3.13863 0.00002 -0.00100 -0.00002 -0.00103 -3.13966 + D3 3.13650 -0.00001 0.00012 0.00006 0.00018 3.13668 + D4 -0.00089 0.00003 -0.00107 0.00001 -0.00106 -0.00195 + D5 -0.00154 0.00003 -0.00062 -0.00002 -0.00063 -0.00218 + D6 3.13820 0.00002 -0.00045 0.00015 -0.00029 3.13790 + D7 -3.13932 0.00001 -0.00054 -0.00006 -0.00060 -3.13992 + D8 0.00042 0.00000 -0.00037 0.00011 -0.00026 0.00016 + D9 0.00082 0.00001 0.00040 0.00003 0.00044 0.00126 + D10 -3.13748 0.00001 0.00086 -0.00002 0.00085 -3.13663 + D11 3.13839 -0.00004 0.00156 0.00008 0.00163 3.14001 + D12 0.00009 -0.00003 0.00202 0.00003 0.00204 0.00213 + D13 -0.03174 0.00006 0.02774 0.00002 0.02777 -0.00397 + D14 3.11401 0.00011 0.02658 -0.00003 0.02654 3.14055 + D15 0.00239 0.00001 -0.00059 -0.00009 -0.00068 0.00171 + D16 -3.13789 -0.00000 -0.00018 -0.00004 -0.00022 -3.13810 + D17 3.14072 0.00001 -0.00104 -0.00005 -0.00109 3.13963 + D18 0.00044 -0.00001 -0.00063 0.00000 -0.00063 -0.00019 + D19 -0.00502 -0.00001 0.00017 0.00010 0.00026 -0.00476 + D20 3.11630 -0.00002 0.00033 -0.00025 0.00008 3.11637 + D21 3.13525 0.00000 -0.00024 0.00004 -0.00020 3.13505 + D22 -0.02662 -0.00000 -0.00009 -0.00030 -0.00039 -0.02701 + D23 0.00460 -0.00001 0.00044 -0.00004 0.00040 0.00499 + D24 -3.13513 0.00000 0.00027 -0.00021 0.00005 -3.13508 + D25 -3.11672 -0.00000 0.00028 0.00030 0.00058 -3.11614 + D26 0.02674 0.00001 0.00011 0.00013 0.00024 0.02698 + D27 -1.56622 0.00000 -0.00015 0.00043 0.00028 -1.56594 + D28 0.51915 0.00001 -0.00009 0.00042 0.00033 0.51948 + D29 2.63171 0.00000 -0.00019 0.00042 0.00023 2.63194 + D30 1.55442 -0.00000 0.00001 0.00007 0.00008 1.55451 + D31 -2.64339 0.00000 0.00007 0.00006 0.00013 -2.64326 + D32 -0.53083 -0.00000 -0.00003 0.00006 0.00003 -0.53080 + Item Value Threshold Converged? + Maximum Force 0.000241 0.000450 YES + RMS Force 0.000052 0.000300 YES + Maximum Displacement 0.045986 0.001800 NO + RMS Displacement 0.006410 0.001200 NO + Predicted change in Energy=-3.208884D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.994947 -1.229205 0.142625 + 2 6 0 0.298091 -1.189126 0.061298 + 3 6 0 0.993766 0.018833 0.074753 + 4 6 0 0.281677 1.217205 0.045077 + 5 6 0 -1.107294 1.200254 0.004084 + 6 6 0 -1.820281 0.000586 -0.006378 + 7 6 0 -1.091393 -1.189077 0.019905 + 8 1 0 0.832998 -2.132928 0.079280 + 9 1 0 0.805342 2.167718 0.050290 + 10 1 0 -1.645034 2.143177 -0.021911 + 11 1 0 -1.616964 -2.139187 0.006459 + 12 16 0 2.774792 0.097783 0.124424 + 13 6 0 -3.325214 -0.009720 -0.018358 + 14 1 0 -3.720436 -0.011495 1.003169 + 15 1 0 -3.723592 0.873413 -0.523455 + 16 1 0 -3.711492 -0.899207 -0.521752 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 2.698380 0.000000 + 3 C 2.359435 1.394026 0.000000 + 4 C 3.654623 2.406441 1.394291 0.000000 + 5 C 4.769680 2.772637 2.411473 1.389679 0.000000 + 6 C 4.972023 2.430533 2.815275 2.429205 1.395588 + 7 C 4.088380 1.390100 2.410382 2.770586 2.389436 + 8 H 2.344088 1.084994 2.157763 3.395367 3.857524 + 9 H 4.042522 3.394971 2.157270 1.085232 2.143898 + 10 H 5.738419 3.858354 3.389018 2.138721 1.085791 + 11 H 4.702800 2.138471 3.387864 3.856384 3.378112 + 12 S 1.345250 2.791804 1.783467 2.734049 4.037389 + 13 C 6.438749 3.811257 4.320077 3.810384 2.526601 + 14 H 6.878933 4.292143 4.804849 4.294712 3.048774 + 15 H 7.071310 4.557404 4.831317 4.060000 2.688892 + 16 H 6.747342 4.062112 4.830949 4.554766 3.386162 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.395444 0.000000 + 8 H 3.405747 2.144216 0.000000 + 9 H 3.404934 3.855723 4.300833 0.000000 + 10 H 2.149802 3.378192 4.943274 2.451563 0.000000 + 11 H 2.149449 1.085870 2.451053 4.941551 4.282549 + 12 S 4.597962 4.076067 2.957816 2.858122 4.872362 + 13 C 1.505016 2.526321 4.669933 4.669844 2.730930 + 14 H 2.151725 3.043907 5.107623 5.112692 3.162387 + 15 H 2.156800 3.387856 5.492166 4.745066 2.486815 + 16 H 2.156830 2.691159 4.747178 5.489541 3.711629 + 11 12 13 14 15 + 11 H 0.000000 + 12 S 4.930058 0.000000 + 13 C 2.730085 6.102623 0.000000 + 14 H 3.153585 6.555313 1.095318 0.000000 + 15 H 3.714087 6.576499 1.092589 1.764554 0.000000 + 16 H 2.490704 6.594196 1.092613 1.764510 1.772662 + 16 + 16 H 0.000000 + Stoichiometry C7H8S + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.992623 1.248196 0.009798 + 2 6 0 -0.294716 1.199606 -0.003912 + 3 6 0 -0.994276 -0.006175 0.000179 + 4 6 0 -0.285412 -1.206818 -0.003766 + 5 6 0 1.104195 -1.194246 -0.010184 + 6 6 0 1.820962 0.003214 -0.010797 + 7 6 0 1.095361 1.195174 -0.010605 + 8 1 0 -0.826958 2.145083 -0.005546 + 9 1 0 -0.812008 -2.155724 -0.005327 + 10 1 0 1.639472 -2.138906 -0.016496 + 11 1 0 1.624066 2.143616 -0.017225 + 12 16 0 -2.776225 -0.079529 0.005897 + 13 6 0 3.325750 0.008993 0.014726 + 14 1 0 3.695373 0.016450 1.045766 + 15 1 0 3.733845 -0.878679 -0.474403 + 16 1 0 3.727238 0.893940 -0.484754 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.4662568 0.9713807 0.8290691 + Standard basis: 6-311+G(d,p) (5D, 7F) + There are 240 symmetry adapted cartesian basis functions of A symmetry. + There are 232 symmetry adapted basis functions of A symmetry. + 232 basis functions, 366 primitive gaussians, 240 cartesian basis functions + 33 alpha electrons 33 beta electrons + nuclear repulsion energy 395.2678541779 Hartrees. + NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 395.2604050521 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 16. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 H 1 1.2000 1.000 -2.992623 1.248196 0.009798 + 2 C 2 1.8500 1.000 -0.294716 1.199606 -0.003912 + 3 C 3 1.8500 1.000 -0.994276 -0.006175 0.000179 + 4 C 4 1.8500 1.000 -0.285412 -1.206818 -0.003766 + 5 C 5 1.8500 1.000 1.104195 -1.194246 -0.010184 + 6 C 6 1.8500 1.000 1.820962 0.003214 -0.010797 + 7 C 7 1.8500 1.000 1.095361 1.195174 -0.010605 + 8 H 8 1.2000 1.000 -0.826958 2.145083 -0.005546 + 9 H 9 1.2000 1.000 -0.812008 -2.155724 -0.005327 + 10 H 10 1.2000 1.000 1.639472 -2.138906 -0.016496 + 11 H 11 1.2000 1.000 1.624066 2.143616 -0.017225 + 12 S 12 2.4900 1.000 -2.776225 -0.079529 0.005897 + 13 C 13 1.8500 1.000 3.325750 0.008993 0.014726 + 14 H 14 1.2000 1.000 3.695373 0.016450 1.045766 + 15 H 15 1.2000 1.000 3.733845 -0.878679 -0.474403 + 16 H 16 1.2000 1.000 3.727238 0.893940 -0.484754 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 395.2577704990 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 232 RedAO= T EigKep= 2.62D-06 NBF= 232 + NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000023 0.000000 0.000032 Ang= -0.00 deg. + ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 5762988. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1383. + Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 565 130. + Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1383. + Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1378 1377. + Error on total polarization charges = 0.03632 + SCF Done: E(RwB97XD) = -669.744540383 A.U. after 11 cycles + NFock= 11 Conv=0.99D-08 -V/T= 2.0027 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 -0.000016857 -0.000004387 -0.000007351 + 2 6 0.000023584 0.000018657 -0.000023251 + 3 6 0.000115102 -0.000110910 0.000055129 + 4 6 -0.000042267 0.000050085 -0.000019635 + 5 6 0.000067655 0.000024517 -0.000011575 + 6 6 -0.000024487 -0.000070594 -0.000006676 + 7 6 -0.000045499 0.000042100 0.000005858 + 8 1 -0.000001055 -0.000007257 0.000001956 + 9 1 -0.000002965 0.000018133 0.000010261 + 10 1 -0.000001994 -0.000002869 0.000001516 + 11 1 0.000006791 -0.000002045 0.000001957 + 12 16 -0.000073960 0.000051675 -0.000012597 + 13 6 0.000000561 0.000001231 0.000003401 + 14 1 -0.000002246 -0.000000452 0.000001497 + 15 1 -0.000002975 -0.000000666 -0.000002123 + 16 1 0.000000613 -0.000007217 0.000001634 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000115102 RMS 0.000035014 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000090388 RMS 0.000019132 + Search for a local minimum. + Step number 7 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + 7 + DE= -2.71D-06 DEPred=-3.21D-06 R= 8.46D-01 + TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 1.5113D+00 1.1587D-01 + Trust test= 8.46D-01 RLast= 3.86D-02 DXMaxT set to 8.99D-01 + ITU= 1 1 1 1 1 1 0 + Eigenvalues --- 0.00256 0.00682 0.01557 0.02026 0.02072 + Eigenvalues --- 0.02189 0.02199 0.02207 0.02210 0.02214 + Eigenvalues --- 0.02389 0.06897 0.07235 0.15096 0.15998 + Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16063 + Eigenvalues --- 0.17980 0.20645 0.22100 0.23803 0.24917 + Eigenvalues --- 0.25265 0.26639 0.27151 0.31861 0.34250 + Eigenvalues --- 0.34544 0.34600 0.35304 0.35331 0.35461 + Eigenvalues --- 0.35619 0.42404 0.42703 0.45871 0.47014 + Eigenvalues --- 0.47446 0.54507 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 + RFO step: Lambda=-1.62167009D-07. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 7 + DidBck=F Rises=F RFO-DIIS coefs: 0.99250 0.14874 -0.26413 0.12290 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00069310 RMS(Int)= 0.00000097 + Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000021 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.54215 0.00000 0.00002 -0.00001 0.00001 2.54217 + R2 2.63433 -0.00001 0.00002 -0.00005 -0.00003 2.63430 + R3 2.62691 0.00003 0.00002 0.00005 0.00007 2.62698 + R4 2.05034 0.00001 0.00001 0.00001 0.00002 2.05036 + R5 2.63483 0.00005 0.00004 0.00012 0.00016 2.63499 + R6 3.37026 -0.00009 -0.00013 -0.00024 -0.00038 3.36989 + R7 2.62611 -0.00003 -0.00002 -0.00008 -0.00010 2.62602 + R8 2.05079 0.00001 0.00002 0.00001 0.00004 2.05083 + R9 2.63728 0.00004 0.00004 0.00006 0.00009 2.63737 + R10 2.05185 -0.00000 -0.00000 0.00000 -0.00000 2.05185 + R11 2.63701 -0.00003 0.00000 -0.00010 -0.00010 2.63691 + R12 2.84407 0.00000 0.00001 0.00001 0.00002 2.84408 + R13 2.05200 -0.00000 -0.00000 -0.00000 -0.00000 2.05199 + R14 2.06985 0.00000 -0.00000 -0.00000 -0.00000 2.06985 + R15 2.06469 0.00000 0.00001 0.00000 0.00001 2.06471 + R16 2.06474 0.00000 0.00001 0.00000 0.00001 2.06475 + A1 2.09333 -0.00000 -0.00001 0.00004 0.00003 2.09336 + A2 2.10316 0.00001 0.00002 -0.00000 0.00002 2.10318 + A3 2.08669 -0.00001 -0.00001 -0.00004 -0.00005 2.08664 + A4 2.08253 -0.00001 0.00001 -0.00009 -0.00008 2.08245 + A5 2.13766 0.00005 0.00009 0.00019 0.00028 2.13793 + A6 2.06299 -0.00005 -0.00010 -0.00010 -0.00020 2.06279 + A7 2.09509 -0.00001 -0.00002 0.00003 0.00001 2.09510 + A8 2.10162 0.00001 0.00002 0.00000 0.00002 2.10164 + A9 2.08646 -0.00001 -0.00000 -0.00003 -0.00003 2.08644 + A10 2.11921 0.00002 0.00002 0.00004 0.00005 2.11926 + A11 2.07729 -0.00001 -0.00002 0.00001 -0.00001 2.07727 + A12 2.08669 -0.00001 0.00001 -0.00005 -0.00004 2.08665 + A13 2.05540 -0.00001 -0.00001 -0.00006 -0.00007 2.05533 + A14 2.11391 0.00000 0.00000 0.00001 0.00001 2.11392 + A15 2.11369 0.00001 0.00000 0.00005 0.00005 2.11375 + A16 2.12080 0.00001 0.00000 0.00004 0.00005 2.12085 + A17 2.07617 -0.00001 -0.00001 -0.00005 -0.00007 2.07610 + A18 2.08621 -0.00000 0.00001 0.00001 0.00002 2.08623 + A19 1.69123 -0.00005 -0.00017 -0.00001 -0.00018 1.69105 + A20 1.93200 0.00000 0.00001 -0.00001 0.00001 1.93200 + A21 1.94201 0.00000 -0.00000 0.00001 0.00001 1.94202 + A22 1.94202 -0.00000 -0.00001 0.00000 -0.00001 1.94202 + A23 1.87643 -0.00000 0.00001 -0.00000 0.00001 1.87643 + A24 1.87633 -0.00000 0.00001 0.00001 0.00001 1.87634 + A25 1.89244 0.00000 -0.00001 -0.00001 -0.00003 1.89242 + D1 -0.00103 -0.00001 -0.00022 -0.00001 -0.00024 -0.00127 + D2 -3.13966 0.00001 0.00006 0.00005 0.00011 -3.13955 + D3 3.13668 -0.00000 -0.00014 0.00002 -0.00013 3.13656 + D4 -0.00195 0.00001 0.00014 0.00008 0.00022 -0.00173 + D5 -0.00218 0.00001 0.00015 0.00002 0.00017 -0.00200 + D6 3.13790 0.00001 0.00011 0.00003 0.00013 3.13804 + D7 -3.13992 0.00000 0.00007 -0.00001 0.00006 -3.13986 + D8 0.00016 0.00000 0.00003 -0.00001 0.00002 0.00018 + D9 0.00126 0.00000 0.00011 0.00004 0.00015 0.00141 + D10 -3.13663 0.00000 0.00025 -0.00019 0.00006 -3.13657 + D11 3.14001 -0.00001 -0.00016 -0.00002 -0.00018 3.13984 + D12 0.00213 -0.00001 -0.00002 -0.00025 -0.00027 0.00186 + D13 -0.00397 0.00000 0.00246 -0.00003 0.00243 -0.00154 + D14 3.14055 0.00002 0.00274 0.00003 0.00277 -3.13986 + D15 0.00171 0.00000 0.00007 -0.00008 -0.00000 0.00171 + D16 -3.13810 -0.00000 -0.00006 -0.00002 -0.00008 -3.13818 + D17 3.13963 0.00001 -0.00006 0.00015 0.00009 3.13972 + D18 -0.00019 0.00000 -0.00019 0.00020 0.00001 -0.00017 + D19 -0.00476 -0.00000 -0.00015 0.00008 -0.00007 -0.00482 + D20 3.11637 -0.00001 -0.00015 -0.00001 -0.00016 3.11622 + D21 3.13505 0.00000 -0.00002 0.00003 0.00001 3.13506 + D22 -0.02701 0.00000 -0.00002 -0.00006 -0.00008 -0.02709 + D23 0.00499 -0.00000 0.00003 -0.00006 -0.00002 0.00497 + D24 -3.13508 0.00000 0.00008 -0.00006 0.00002 -3.13506 + D25 -3.11614 -0.00000 0.00004 0.00003 0.00007 -3.11607 + D26 0.02698 0.00000 0.00008 0.00003 0.00011 0.02709 + D27 -1.56594 0.00000 0.00001 0.00039 0.00040 -1.56554 + D28 0.51948 0.00000 0.00003 0.00039 0.00041 0.51990 + D29 2.63194 0.00000 0.00000 0.00038 0.00038 2.63232 + D30 1.55451 0.00000 0.00001 0.00029 0.00030 1.55481 + D31 -2.64326 0.00000 0.00003 0.00029 0.00032 -2.64294 + D32 -0.53080 0.00000 0.00000 0.00029 0.00029 -0.53051 + Item Value Threshold Converged? + Maximum Force 0.000090 0.000450 YES + RMS Force 0.000019 0.000300 YES + Maximum Displacement 0.004827 0.001800 NO + RMS Displacement 0.000693 0.001200 YES + Predicted change in Energy=-8.076329D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.994937 -1.229000 0.140070 + 2 6 0 0.298092 -1.189189 0.061778 + 3 6 0 0.993839 0.018706 0.075428 + 4 6 0 0.281709 1.217145 0.045406 + 5 6 0 -1.107201 1.200199 0.004071 + 6 6 0 -1.820285 0.000530 -0.006407 + 7 6 0 -1.091424 -1.189082 0.020141 + 8 1 0 0.832917 -2.133047 0.079902 + 9 1 0 0.805360 2.167689 0.050703 + 10 1 0 -1.644916 2.143129 -0.022116 + 11 1 0 -1.616969 -2.139204 0.006675 + 12 16 0 2.774645 0.098016 0.125246 + 13 6 0 -3.325225 -0.009700 -0.018562 + 14 1 0 -3.720576 -0.010992 1.002914 + 15 1 0 -3.723506 0.873218 -0.524123 + 16 1 0 -3.711486 -0.899394 -0.521616 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 2.698275 0.000000 + 3 C 2.359098 1.394009 0.000000 + 4 C 3.654339 2.406446 1.394377 0.000000 + 5 C 4.769386 2.772608 2.411511 1.389628 0.000000 + 6 C 4.971877 2.430556 2.815372 2.429242 1.395638 + 7 C 4.088315 1.390140 2.410422 2.770571 2.389388 + 8 H 2.344195 1.085004 2.157767 3.395410 3.857505 + 9 H 4.042243 3.395007 2.157374 1.085251 2.143851 + 10 H 5.738100 3.858324 3.389058 2.138665 1.085790 + 11 H 4.702759 2.138463 3.387864 3.856366 3.378089 + 12 S 1.345258 2.791816 1.783267 2.733780 4.037105 + 13 C 6.438657 3.811309 4.320180 3.810409 2.526658 + 14 H 6.879401 4.292269 4.804875 4.294581 3.048672 + 15 H 7.070923 4.557418 4.831460 4.060099 2.689045 + 16 H 6.747042 4.062148 4.831092 4.554872 3.386287 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.395393 0.000000 + 8 H 3.405743 2.144232 0.000000 + 9 H 3.404974 3.855727 4.300923 0.000000 + 10 H 2.149821 3.378132 4.943253 2.451480 0.000000 + 11 H 2.149412 1.085868 2.450988 4.941552 4.282521 + 12 S 4.597849 4.076047 2.958041 2.857829 4.872035 + 13 C 1.505024 2.526323 4.669952 4.669855 2.730957 + 14 H 2.151736 3.044040 5.107775 5.112479 3.162165 + 15 H 2.156819 3.387797 5.492129 4.745177 2.487011 + 16 H 2.156837 2.691123 4.747139 5.489667 3.711760 + 11 12 13 14 15 + 11 H 0.000000 + 12 S 4.930059 0.000000 + 13 C 2.730121 6.102516 0.000000 + 14 H 3.153877 6.555157 1.095316 0.000000 + 15 H 3.714018 6.576366 1.092595 1.764561 0.000000 + 16 H 2.490626 6.594175 1.092619 1.764520 1.772655 + 16 + 16 H 0.000000 + Stoichiometry C7H8S + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.992505 1.248145 0.006521 + 2 6 0 -0.294684 1.199711 -0.003773 + 3 6 0 -0.994381 -0.005971 0.000410 + 4 6 0 -0.285525 -1.206717 -0.003780 + 5 6 0 1.104032 -1.194220 -0.010344 + 6 6 0 1.820954 0.003205 -0.010865 + 7 6 0 1.095432 1.195153 -0.010510 + 8 1 0 -0.826800 2.145272 -0.005337 + 9 1 0 -0.812154 -2.155627 -0.005332 + 10 1 0 1.639243 -2.138915 -0.016772 + 11 1 0 1.624159 2.143580 -0.017074 + 12 16 0 -2.776118 -0.079596 0.006027 + 13 6 0 3.325751 0.008834 0.014699 + 14 1 0 3.695355 0.015788 1.045748 + 15 1 0 3.733788 -0.878646 -0.474840 + 16 1 0 3.727328 0.893971 -0.484383 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.4663050 0.9714175 0.8290971 + Standard basis: 6-311+G(d,p) (5D, 7F) + There are 240 symmetry adapted cartesian basis functions of A symmetry. + There are 232 symmetry adapted basis functions of A symmetry. + 232 basis functions, 366 primitive gaussians, 240 cartesian basis functions + 33 alpha electrons 33 beta electrons + nuclear repulsion energy 395.2730229233 Hartrees. + NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 395.2655738328 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 16. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 H 1 1.2000 1.000 -2.992505 1.248145 0.006521 + 2 C 2 1.8500 1.000 -0.294684 1.199711 -0.003773 + 3 C 3 1.8500 1.000 -0.994381 -0.005971 0.000410 + 4 C 4 1.8500 1.000 -0.285525 -1.206717 -0.003780 + 5 C 5 1.8500 1.000 1.104032 -1.194220 -0.010344 + 6 C 6 1.8500 1.000 1.820954 0.003205 -0.010865 + 7 C 7 1.8500 1.000 1.095432 1.195153 -0.010510 + 8 H 8 1.2000 1.000 -0.826800 2.145272 -0.005337 + 9 H 9 1.2000 1.000 -0.812154 -2.155627 -0.005332 + 10 H 10 1.2000 1.000 1.639243 -2.138915 -0.016772 + 11 H 11 1.2000 1.000 1.624159 2.143580 -0.017074 + 12 S 12 2.4900 1.000 -2.776118 -0.079596 0.006027 + 13 C 13 1.8500 1.000 3.325751 0.008834 0.014699 + 14 H 14 1.2000 1.000 3.695355 0.015788 1.045748 + 15 H 15 1.2000 1.000 3.733788 -0.878646 -0.474840 + 16 H 16 1.2000 1.000 3.727328 0.893971 -0.484383 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 395.2629393564 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 232 RedAO= T EigKep= 2.62D-06 NBF= 232 + NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000013 0.000000 0.000012 Ang= -0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 5762988. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1372. + Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 565 130. + Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1377. + Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 571 106. + Error on total polarization charges = 0.03632 + SCF Done: E(RwB97XD) = -669.744540467 A.U. after 10 cycles + NFock= 10 Conv=0.50D-08 -V/T= 2.0027 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65 + (included in total energy above) + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000003257 0.000000974 0.000000705 + 2 6 0.000024333 0.000011890 -0.000004272 + 3 6 0.000013871 -0.000029857 0.000005090 + 4 6 -0.000017900 0.000015660 -0.000001625 + 5 6 0.000024791 0.000017516 0.000001942 + 6 6 -0.000013733 -0.000033139 0.000001313 + 7 6 -0.000021948 0.000015304 -0.000003251 + 8 1 -0.000000656 -0.000000370 0.000002818 + 9 1 -0.000004996 0.000004256 0.000002963 + 10 1 -0.000003826 -0.000000727 -0.000000681 + 11 1 0.000004321 -0.000003335 0.000000545 + 12 16 -0.000012152 0.000008554 -0.000004645 + 13 6 0.000004712 -0.000000323 -0.000008516 + 14 1 -0.000001550 0.000000492 0.000002311 + 15 1 -0.000000502 -0.000001794 0.000000665 + 16 1 0.000001979 -0.000005099 0.000004637 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000033139 RMS 0.000011076 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000020295 RMS 0.000005279 + Search for a local minimum. + Step number 8 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + 7 8 + DE= -8.36D-08 DEPred=-8.08D-08 R= 1.03D+00 + Trust test= 1.03D+00 RLast= 3.89D-03 DXMaxT set to 8.99D-01 + ITU= 0 1 1 1 1 1 1 0 + Eigenvalues --- 0.00258 0.00648 0.01555 0.01969 0.02095 + Eigenvalues --- 0.02185 0.02196 0.02206 0.02211 0.02213 + Eigenvalues --- 0.02422 0.06946 0.07236 0.15040 0.15889 + Eigenvalues --- 0.15999 0.16000 0.16002 0.16008 0.16060 + Eigenvalues --- 0.17724 0.19942 0.22113 0.23353 0.24699 + Eigenvalues --- 0.25344 0.26807 0.26926 0.31930 0.34235 + Eigenvalues --- 0.34544 0.34599 0.35305 0.35335 0.35458 + Eigenvalues --- 0.35611 0.42220 0.42723 0.44900 0.46841 + Eigenvalues --- 0.47336 0.53963 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 + RFO step: Lambda=-6.79769577D-09. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 8 + DidBck=F Rises=F RFO-DIIS coefs: 1.60733 -0.66810 0.06825 -0.00748 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00019707 RMS(Int)= 0.00000004 + Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.54217 0.00000 -0.00000 0.00001 0.00001 2.54218 + R2 2.63430 -0.00001 -0.00002 -0.00002 -0.00004 2.63426 + R3 2.62698 0.00002 0.00003 0.00002 0.00005 2.62703 + R4 2.05036 0.00000 0.00001 -0.00001 0.00000 2.05036 + R5 2.63499 0.00002 0.00008 -0.00002 0.00006 2.63505 + R6 3.36989 -0.00001 -0.00020 0.00012 -0.00008 3.36981 + R7 2.62602 -0.00001 -0.00005 0.00001 -0.00005 2.62597 + R8 2.05083 0.00000 0.00002 -0.00001 0.00000 2.05083 + R9 2.63737 0.00002 0.00004 0.00001 0.00006 2.63743 + R10 2.05185 0.00000 -0.00000 0.00000 0.00000 2.05185 + R11 2.63691 -0.00001 -0.00005 0.00001 -0.00005 2.63686 + R12 2.84408 -0.00000 0.00001 -0.00002 -0.00001 2.84407 + R13 2.05199 0.00000 -0.00000 0.00001 0.00000 2.05200 + R14 2.06985 0.00000 -0.00001 0.00001 0.00001 2.06985 + R15 2.06471 0.00000 0.00001 -0.00000 0.00000 2.06471 + R16 2.06475 -0.00000 0.00000 -0.00001 -0.00000 2.06475 + A1 2.09336 0.00000 0.00002 -0.00001 0.00001 2.09337 + A2 2.10318 0.00000 -0.00000 0.00002 0.00002 2.10320 + A3 2.08664 -0.00000 -0.00002 -0.00001 -0.00003 2.08661 + A4 2.08245 -0.00000 -0.00005 0.00003 -0.00002 2.08243 + A5 2.13793 0.00001 0.00014 -0.00007 0.00007 2.13801 + A6 2.06279 -0.00001 -0.00009 0.00004 -0.00005 2.06274 + A7 2.09510 0.00000 0.00001 -0.00001 0.00001 2.09511 + A8 2.10164 0.00000 -0.00001 0.00003 0.00002 2.10166 + A9 2.08644 -0.00000 0.00000 -0.00003 -0.00003 2.08641 + A10 2.11926 0.00000 0.00002 -0.00001 0.00002 2.11928 + A11 2.07727 0.00000 -0.00000 0.00001 0.00001 2.07728 + A12 2.08665 -0.00000 -0.00002 -0.00000 -0.00002 2.08662 + A13 2.05533 -0.00000 -0.00003 0.00000 -0.00002 2.05531 + A14 2.11392 -0.00000 0.00000 -0.00002 -0.00002 2.11390 + A15 2.11375 0.00001 0.00003 0.00002 0.00004 2.11379 + A16 2.12085 0.00000 0.00002 -0.00000 0.00002 2.12087 + A17 2.07610 -0.00000 -0.00003 -0.00001 -0.00004 2.07606 + A18 2.08623 0.00000 0.00001 0.00001 0.00002 2.08625 + A19 1.69105 0.00000 -0.00009 0.00012 0.00003 1.69108 + A20 1.93200 0.00000 0.00000 -0.00001 -0.00001 1.93200 + A21 1.94202 -0.00000 0.00000 -0.00000 0.00000 1.94202 + A22 1.94202 -0.00000 -0.00000 0.00001 0.00000 1.94202 + A23 1.87643 -0.00000 0.00001 -0.00003 -0.00002 1.87641 + A24 1.87634 -0.00000 0.00001 -0.00002 -0.00001 1.87633 + A25 1.89242 0.00000 -0.00003 0.00006 0.00003 1.89245 + D1 -0.00127 0.00000 -0.00017 0.00016 -0.00001 -0.00127 + D2 -3.13955 0.00000 0.00011 0.00001 0.00012 -3.13943 + D3 3.13656 0.00000 -0.00011 0.00017 0.00005 3.13661 + D4 -0.00173 0.00000 0.00017 0.00001 0.00018 -0.00155 + D5 -0.00200 0.00000 0.00014 -0.00008 0.00006 -0.00194 + D6 3.13804 0.00000 0.00009 -0.00006 0.00003 3.13807 + D7 -3.13986 -0.00000 0.00009 -0.00009 0.00000 -3.13986 + D8 0.00018 -0.00000 0.00004 -0.00007 -0.00003 0.00015 + D9 0.00141 -0.00000 0.00008 -0.00012 -0.00005 0.00136 + D10 -3.13657 -0.00000 -0.00000 -0.00008 -0.00008 -3.13665 + D11 3.13984 -0.00000 -0.00019 0.00002 -0.00017 3.13967 + D12 0.00186 -0.00000 -0.00027 0.00007 -0.00020 0.00166 + D13 -0.00154 -0.00000 -0.00033 0.00002 -0.00031 -0.00185 + D14 -3.13986 -0.00000 -0.00005 -0.00013 -0.00019 -3.14005 + D15 0.00171 0.00000 0.00004 0.00001 0.00005 0.00176 + D16 -3.13818 0.00000 -0.00004 0.00007 0.00004 -3.13814 + D17 3.13972 0.00000 0.00012 -0.00003 0.00008 3.13980 + D18 -0.00017 0.00000 0.00004 0.00003 0.00007 -0.00010 + D19 -0.00482 -0.00000 -0.00007 0.00007 0.00000 -0.00482 + D20 3.11622 0.00000 -0.00010 0.00009 -0.00001 3.11621 + D21 3.13506 0.00000 0.00001 0.00000 0.00001 3.13507 + D22 -0.02709 0.00000 -0.00002 0.00003 0.00000 -0.02708 + D23 0.00497 -0.00000 -0.00003 -0.00003 -0.00006 0.00492 + D24 -3.13506 -0.00000 0.00002 -0.00005 -0.00003 -3.13509 + D25 -3.11607 -0.00000 0.00001 -0.00006 -0.00005 -3.11612 + D26 0.02709 -0.00000 0.00006 -0.00008 -0.00002 0.02707 + D27 -1.56554 0.00000 0.00022 0.00028 0.00050 -1.56504 + D28 0.51990 0.00000 0.00024 0.00023 0.00047 0.52037 + D29 2.63232 0.00000 0.00021 0.00030 0.00051 2.63283 + D30 1.55481 0.00000 0.00018 0.00030 0.00049 1.55530 + D31 -2.64294 0.00000 0.00020 0.00026 0.00046 -2.64248 + D32 -0.53051 0.00000 0.00017 0.00033 0.00050 -0.53001 + Item Value Threshold Converged? + Maximum Force 0.000020 0.000450 YES + RMS Force 0.000005 0.000300 YES + Maximum Displacement 0.000924 0.001800 YES + RMS Displacement 0.000197 0.001200 YES + Predicted change in Energy=-7.272344D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,12) 1.3453 -DE/DX = 0.0 ! + ! R2 R(2,3) 1.394 -DE/DX = 0.0 ! + ! R3 R(2,7) 1.3901 -DE/DX = 0.0 ! + ! R4 R(2,8) 1.085 -DE/DX = 0.0 ! + ! R5 R(3,4) 1.3944 -DE/DX = 0.0 ! + ! R6 R(3,12) 1.7833 -DE/DX = 0.0 ! + ! R7 R(4,5) 1.3896 -DE/DX = 0.0 ! + ! R8 R(4,9) 1.0853 -DE/DX = 0.0 ! + ! R9 R(5,6) 1.3956 -DE/DX = 0.0 ! + ! R10 R(5,10) 1.0858 -DE/DX = 0.0 ! + ! R11 R(6,7) 1.3954 -DE/DX = 0.0 ! + ! R12 R(6,13) 1.505 -DE/DX = 0.0 ! + ! R13 R(7,11) 1.0859 -DE/DX = 0.0 ! + ! R14 R(13,14) 1.0953 -DE/DX = 0.0 ! + ! R15 R(13,15) 1.0926 -DE/DX = 0.0 ! + ! R16 R(13,16) 1.0926 -DE/DX = 0.0 ! + ! A1 A(3,2,7) 119.9405 -DE/DX = 0.0 ! + ! A2 A(3,2,8) 120.5034 -DE/DX = 0.0 ! + ! A3 A(7,2,8) 119.5558 -DE/DX = 0.0 ! + ! A4 A(2,3,4) 119.3158 -DE/DX = 0.0 ! + ! A5 A(2,3,12) 122.4945 -DE/DX = 0.0 ! + ! A6 A(4,3,12) 118.1894 -DE/DX = 0.0 ! + ! A7 A(3,4,5) 120.0404 -DE/DX = 0.0 ! + ! A8 A(3,4,9) 120.4152 -DE/DX = 0.0 ! + ! A9 A(5,4,9) 119.544 -DE/DX = 0.0 ! + ! A10 A(4,5,6) 121.4248 -DE/DX = 0.0 ! + ! A11 A(4,5,10) 119.0191 -DE/DX = 0.0 ! + ! A12 A(6,5,10) 119.556 -DE/DX = 0.0 ! + ! A13 A(5,6,7) 117.7619 -DE/DX = 0.0 ! + ! A14 A(5,6,13) 121.1187 -DE/DX = 0.0 ! + ! A15 A(7,6,13) 121.1087 -DE/DX = 0.0 ! + ! A16 A(2,7,6) 121.5159 -DE/DX = 0.0 ! + ! A17 A(2,7,11) 118.9518 -DE/DX = 0.0 ! + ! A18 A(6,7,11) 119.5323 -DE/DX = 0.0 ! + ! A19 A(1,12,3) 96.8901 -DE/DX = 0.0 ! + ! A20 A(6,13,14) 110.6956 -DE/DX = 0.0 ! + ! A21 A(6,13,15) 111.2693 -DE/DX = 0.0 ! + ! A22 A(6,13,16) 111.2693 -DE/DX = 0.0 ! + ! A23 A(14,13,15) 107.5117 -DE/DX = 0.0 ! + ! A24 A(14,13,16) 107.5063 -DE/DX = 0.0 ! + ! A25 A(15,13,16) 108.4275 -DE/DX = 0.0 ! + ! D1 D(7,2,3,4) -0.0726 -DE/DX = 0.0 ! + ! D2 D(7,2,3,12) -179.8831 -DE/DX = 0.0 ! + ! D3 D(8,2,3,4) 179.7114 -DE/DX = 0.0 ! + ! D4 D(8,2,3,12) -0.0991 -DE/DX = 0.0 ! + ! D5 D(3,2,7,6) -0.1147 -DE/DX = 0.0 ! + ! D6 D(3,2,7,11) 179.7963 -DE/DX = 0.0 ! + ! D7 D(8,2,7,6) -179.9007 -DE/DX = 0.0 ! + ! D8 D(8,2,7,11) 0.0103 -DE/DX = 0.0 ! + ! D9 D(2,3,4,5) 0.0808 -DE/DX = 0.0 ! + ! D10 D(2,3,4,9) -179.7122 -DE/DX = 0.0 ! + ! D11 D(12,3,4,5) 179.8994 -DE/DX = 0.0 ! + ! D12 D(12,3,4,9) 0.1065 -DE/DX = 0.0 ! + ! D13 D(2,3,12,1) -0.0883 -DE/DX = 0.0 ! + ! D14 D(4,3,12,1) -179.9008 -DE/DX = 0.0 ! + ! D15 D(3,4,5,6) 0.0979 -DE/DX = 0.0 ! + ! D16 D(3,4,5,10) -179.8046 -DE/DX = 0.0 ! + ! D17 D(9,4,5,6) 179.8927 -DE/DX = 0.0 ! + ! D18 D(9,4,5,10) -0.0098 -DE/DX = 0.0 ! + ! D19 D(4,5,6,7) -0.2763 -DE/DX = 0.0 ! + ! D20 D(4,5,6,13) 178.5461 -DE/DX = 0.0 ! + ! D21 D(10,5,6,7) 179.6256 -DE/DX = 0.0 ! + ! D22 D(10,5,6,13) -1.5519 -DE/DX = 0.0 ! + ! D23 D(5,6,7,2) 0.2849 -DE/DX = 0.0 ! + ! D24 D(5,6,7,11) -179.6256 -DE/DX = 0.0 ! + ! D25 D(13,6,7,2) -178.5376 -DE/DX = 0.0 ! + ! D26 D(13,6,7,11) 1.5519 -DE/DX = 0.0 ! + ! D27 D(5,6,13,14) -89.6989 -DE/DX = 0.0 ! + ! D28 D(5,6,13,15) 29.788 -DE/DX = 0.0 ! + ! D29 D(5,6,13,16) 150.821 -DE/DX = 0.0 ! + ! D30 D(7,6,13,14) 89.0841 -DE/DX = 0.0 ! + ! D31 D(7,6,13,15) -151.4291 -DE/DX = 0.0 ! + ! D32 D(7,6,13,16) -30.3961 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.994937 -1.229000 0.140070 + 2 6 0 0.298092 -1.189189 0.061778 + 3 6 0 0.993839 0.018706 0.075428 + 4 6 0 0.281709 1.217145 0.045406 + 5 6 0 -1.107201 1.200199 0.004071 + 6 6 0 -1.820285 0.000530 -0.006407 + 7 6 0 -1.091424 -1.189082 0.020141 + 8 1 0 0.832917 -2.133047 0.079902 + 9 1 0 0.805360 2.167689 0.050703 + 10 1 0 -1.644916 2.143129 -0.022116 + 11 1 0 -1.616969 -2.139204 0.006675 + 12 16 0 2.774645 0.098016 0.125246 + 13 6 0 -3.325225 -0.009700 -0.018562 + 14 1 0 -3.720576 -0.010992 1.002914 + 15 1 0 -3.723506 0.873218 -0.524123 + 16 1 0 -3.711486 -0.899394 -0.521616 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 2.698275 0.000000 + 3 C 2.359098 1.394009 0.000000 + 4 C 3.654339 2.406446 1.394377 0.000000 + 5 C 4.769386 2.772608 2.411511 1.389628 0.000000 + 6 C 4.971877 2.430556 2.815372 2.429242 1.395638 + 7 C 4.088315 1.390140 2.410422 2.770571 2.389388 + 8 H 2.344195 1.085004 2.157767 3.395410 3.857505 + 9 H 4.042243 3.395007 2.157374 1.085251 2.143851 + 10 H 5.738100 3.858324 3.389058 2.138665 1.085790 + 11 H 4.702759 2.138463 3.387864 3.856366 3.378089 + 12 S 1.345258 2.791816 1.783267 2.733780 4.037105 + 13 C 6.438657 3.811309 4.320180 3.810409 2.526658 + 14 H 6.879401 4.292269 4.804875 4.294581 3.048672 + 15 H 7.070923 4.557418 4.831460 4.060099 2.689045 + 16 H 6.747042 4.062148 4.831092 4.554872 3.386287 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.395393 0.000000 + 8 H 3.405743 2.144232 0.000000 + 9 H 3.404974 3.855727 4.300923 0.000000 + 10 H 2.149821 3.378132 4.943253 2.451480 0.000000 + 11 H 2.149412 1.085868 2.450988 4.941552 4.282521 + 12 S 4.597849 4.076047 2.958041 2.857829 4.872035 + 13 C 1.505024 2.526323 4.669952 4.669855 2.730957 + 14 H 2.151736 3.044040 5.107775 5.112479 3.162165 + 15 H 2.156819 3.387797 5.492129 4.745177 2.487011 + 16 H 2.156837 2.691123 4.747139 5.489667 3.711760 + 11 12 13 14 15 + 11 H 0.000000 + 12 S 4.930059 0.000000 + 13 C 2.730121 6.102516 0.000000 + 14 H 3.153877 6.555157 1.095316 0.000000 + 15 H 3.714018 6.576366 1.092595 1.764561 0.000000 + 16 H 2.490626 6.594175 1.092619 1.764520 1.772655 + 16 + 16 H 0.000000 + Stoichiometry C7H8S + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.992505 1.248145 0.006521 + 2 6 0 -0.294684 1.199711 -0.003773 + 3 6 0 -0.994381 -0.005971 0.000410 + 4 6 0 -0.285525 -1.206717 -0.003780 + 5 6 0 1.104032 -1.194220 -0.010344 + 6 6 0 1.820954 0.003205 -0.010865 + 7 6 0 1.095432 1.195153 -0.010510 + 8 1 0 -0.826800 2.145272 -0.005337 + 9 1 0 -0.812154 -2.155627 -0.005332 + 10 1 0 1.639243 -2.138915 -0.016772 + 11 1 0 1.624159 2.143580 -0.017074 + 12 16 0 -2.776118 -0.079596 0.006027 + 13 6 0 3.325751 0.008834 0.014699 + 14 1 0 3.695355 0.015788 1.045748 + 15 1 0 3.733788 -0.878646 -0.474840 + 16 1 0 3.727328 0.893971 -0.484383 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.4663050 0.9714175 0.8290971 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -89.02397 -10.32807 -10.29645 -10.29253 -10.29205 + Alpha occ. eigenvalues -- -10.28766 -10.28764 -10.27114 -8.06559 -6.01471 + Alpha occ. eigenvalues -- -6.01079 -6.00490 -0.97464 -0.90129 -0.85211 + Alpha occ. eigenvalues -- -0.83313 -0.76244 -0.70943 -0.67412 -0.59032 + Alpha occ. eigenvalues -- -0.56407 -0.54173 -0.50929 -0.50565 -0.49814 + Alpha occ. eigenvalues -- -0.46793 -0.46335 -0.44904 -0.42326 -0.41391 + Alpha occ. eigenvalues -- -0.37609 -0.33821 -0.29221 + Alpha virt. eigenvalues -- 0.04824 0.05101 0.05801 0.07283 0.08163 + Alpha virt. eigenvalues -- 0.08415 0.10185 0.10266 0.10424 0.10802 + Alpha virt. eigenvalues -- 0.11037 0.12720 0.13111 0.14274 0.14404 + Alpha virt. eigenvalues -- 0.15731 0.16049 0.17346 0.17501 0.18685 + Alpha virt. eigenvalues -- 0.19516 0.20196 0.20309 0.20814 0.22437 + Alpha virt. eigenvalues -- 0.22656 0.22904 0.23919 0.25115 0.25464 + Alpha virt. eigenvalues -- 0.26037 0.27132 0.27711 0.28041 0.28185 + Alpha virt. eigenvalues -- 0.28464 0.29720 0.29936 0.31196 0.31483 + Alpha virt. eigenvalues -- 0.32764 0.33572 0.34021 0.34841 0.35641 + Alpha virt. eigenvalues -- 0.37939 0.38989 0.40289 0.41738 0.42310 + Alpha virt. eigenvalues -- 0.44567 0.45699 0.51544 0.52861 0.54911 + Alpha virt. eigenvalues -- 0.55637 0.57510 0.59947 0.61124 0.61818 + Alpha virt. eigenvalues -- 0.63161 0.64066 0.65608 0.66275 0.67274 + Alpha virt. eigenvalues -- 0.69364 0.70741 0.71222 0.72826 0.73794 + Alpha virt. eigenvalues -- 0.75391 0.76136 0.77203 0.77472 0.79107 + Alpha virt. eigenvalues -- 0.80133 0.81826 0.82206 0.84287 0.87036 + Alpha virt. eigenvalues -- 0.88906 0.91121 0.93004 0.94237 0.94484 + Alpha virt. eigenvalues -- 0.95706 0.98321 1.00066 1.00939 1.04211 + Alpha virt. eigenvalues -- 1.05914 1.06808 1.08843 1.09222 1.13637 + Alpha virt. eigenvalues -- 1.15029 1.16419 1.17089 1.21361 1.22231 + Alpha virt. eigenvalues -- 1.35999 1.39449 1.44943 1.45401 1.48139 + Alpha virt. eigenvalues -- 1.52211 1.54982 1.57631 1.59147 1.61156 + Alpha virt. eigenvalues -- 1.61582 1.64426 1.64535 1.66094 1.69119 + Alpha virt. eigenvalues -- 1.70247 1.70897 1.74268 1.76946 1.78356 + Alpha virt. eigenvalues -- 1.80950 1.82912 1.85046 1.86418 1.89451 + Alpha virt. eigenvalues -- 1.91827 1.92164 1.98388 2.00632 2.01428 + Alpha virt. eigenvalues -- 2.01900 2.05097 2.06625 2.06862 2.08049 + Alpha virt. eigenvalues -- 2.13634 2.16051 2.17328 2.18593 2.24995 + Alpha virt. eigenvalues -- 2.26683 2.28407 2.32146 2.41215 2.44415 + Alpha virt. eigenvalues -- 2.45776 2.50152 2.50539 2.54672 2.60125 + Alpha virt. eigenvalues -- 2.65386 2.69104 2.69337 2.70700 2.72773 + Alpha virt. eigenvalues -- 2.75589 2.77435 2.79524 2.81134 2.82604 + Alpha virt. eigenvalues -- 2.84131 2.86647 2.88087 2.90481 2.93133 + Alpha virt. eigenvalues -- 2.98886 2.99497 3.02202 3.03491 3.04245 + Alpha virt. eigenvalues -- 3.19716 3.23344 3.26964 3.34299 3.44677 + Alpha virt. eigenvalues -- 3.52721 3.59396 3.69211 3.75766 3.90405 + Alpha virt. eigenvalues -- 3.91505 3.93512 4.08687 4.24196 4.24407 + Alpha virt. eigenvalues -- 4.43519 4.94358 8.09032 17.44155 17.56312 + Alpha virt. eigenvalues -- 17.63651 23.66938 24.04645 24.08888 24.10052 + Alpha virt. eigenvalues -- 24.20002 24.23849 24.32441 189.34875 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 H 0.605393 0.004109 -0.065873 0.058890 0.003264 0.000739 + 2 C 0.004109 6.500823 0.005042 0.510039 -0.683281 0.234548 + 3 C -0.065873 0.005042 6.842955 -0.561407 0.485022 -0.866967 + 4 C 0.058890 0.510039 -0.561407 6.511896 -0.642856 0.609425 + 5 C 0.003264 -0.683281 0.485022 -0.642856 7.827396 -0.891463 + 6 C 0.000739 0.234548 -0.866967 0.609425 -0.891463 8.061214 + 7 C -0.057093 -0.711764 0.278729 -0.661009 -0.138224 -0.488013 + 8 H -0.002120 0.421664 -0.029183 -0.008653 -0.010593 0.015203 + 9 H 0.000466 -0.020540 -0.082670 0.467230 -0.011270 0.023197 + 10 H 0.000002 -0.001590 0.001791 -0.026420 0.385997 -0.022048 + 11 H 0.000041 0.007902 0.011024 -0.004563 -0.006539 -0.024770 + 12 S 0.330850 -0.011854 -0.783950 0.363881 -0.074319 0.045018 + 13 C 0.000248 -0.114036 0.195031 -0.299199 0.420363 -1.454475 + 14 H 0.000000 -0.001907 -0.003980 -0.001724 -0.047143 0.125440 + 15 H 0.000000 0.004062 0.002665 0.032094 0.175299 -0.154695 + 16 H 0.000000 0.035771 0.003140 0.004667 -0.127224 -0.154113 + 7 8 9 10 11 12 + 1 H -0.057093 -0.002120 0.000466 0.000002 0.000041 0.330850 + 2 C -0.711764 0.421664 -0.020540 -0.001590 0.007902 -0.011854 + 3 C 0.278729 -0.029183 -0.082670 0.001791 0.011024 -0.783950 + 4 C -0.661009 -0.008653 0.467230 -0.026420 -0.004563 0.363881 + 5 C -0.138224 -0.010593 -0.011270 0.385997 -0.006539 -0.074319 + 6 C -0.488013 0.015203 0.023197 -0.022048 -0.024770 0.045018 + 7 C 7.880943 -0.029159 -0.023874 -0.007206 0.356577 0.107953 + 8 H -0.029159 0.459444 -0.000055 0.000022 -0.005298 -0.007672 + 9 H -0.023874 -0.000055 0.451064 -0.004907 0.000025 0.000711 + 10 H -0.007206 0.000022 -0.004907 0.460781 -0.000103 0.000099 + 11 H 0.356577 -0.005298 0.000025 -0.000103 0.460451 0.000616 + 12 S 0.107953 -0.007672 0.000711 0.000099 0.000616 16.549995 + 13 C 0.126108 0.005813 0.003838 0.027151 0.017941 -0.044746 + 14 H -0.047727 0.000004 0.000005 0.000246 0.000261 0.000043 + 15 H -0.120695 0.000005 -0.000002 -0.000114 0.000279 0.000055 + 16 H 0.179705 -0.000002 0.000005 0.000282 -0.000140 0.000077 + 13 14 15 16 + 1 H 0.000248 0.000000 0.000000 0.000000 + 2 C -0.114036 -0.001907 0.004062 0.035771 + 3 C 0.195031 -0.003980 0.002665 0.003140 + 4 C -0.299199 -0.001724 0.032094 0.004667 + 5 C 0.420363 -0.047143 0.175299 -0.127224 + 6 C -1.454475 0.125440 -0.154695 -0.154113 + 7 C 0.126108 -0.047727 -0.120695 0.179705 + 8 H 0.005813 0.000004 0.000005 -0.000002 + 9 H 0.003838 0.000005 -0.000002 0.000005 + 10 H 0.027151 0.000246 -0.000114 0.000282 + 11 H 0.017941 0.000261 0.000279 -0.000140 + 12 S -0.044746 0.000043 0.000055 0.000077 + 13 C 6.540919 0.341512 0.430259 0.426841 + 14 H 0.341512 0.475834 -0.021866 -0.021724 + 15 H 0.430259 -0.021866 0.505423 -0.026455 + 16 H 0.426841 -0.021724 -0.026455 0.505446 + Mulliken charges: + 1 + 1 H 0.121083 + 2 C -0.178987 + 3 C 0.568630 + 4 C -0.352292 + 5 C -0.664426 + 6 C 0.941760 + 7 C -0.645251 + 8 H 0.190580 + 9 H 0.196776 + 10 H 0.186018 + 11 H 0.186296 + 12 S -0.476755 + 13 C -0.623567 + 14 H 0.202727 + 15 H 0.173686 + 16 H 0.173722 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 C 0.011593 + 3 C 0.568630 + 4 C -0.155515 + 5 C -0.478409 + 6 C 0.941760 + 7 C -0.458955 + 12 S -0.355671 + 13 C -0.073432 + Electronic spatial extent (au): = 1353.7860 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.8625 Y= 1.3065 Z= 0.0513 Tot= 2.2756 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -51.7494 YY= -47.1890 ZZ= -60.7801 + XY= -4.3969 XZ= 0.1341 YZ= 0.0097 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.4901 YY= 6.0505 ZZ= -7.5406 + XY= -4.3969 XZ= 0.1341 YZ= 0.0097 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 18.3072 YYY= 2.6906 ZZZ= 0.9321 XYY= -2.7497 + XXY= 14.7508 XXZ= 0.3996 XZZ= 4.0591 YZZ= 0.5741 + YYZ= -0.7691 XYZ= -0.0285 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1431.1998 YYYY= -286.1910 ZZZZ= -82.8757 XXXY= -49.9380 + XXXZ= 0.7142 YYYX= -9.0202 YYYZ= -0.0052 ZZZX= 3.2940 + ZZZY= 0.0215 XXYY= -267.8216 XXZZ= -275.3207 YYZZ= -75.5969 + XXYZ= 0.1219 YYXZ= -2.8323 ZZXY= -1.7590 + N-N= 3.952629393564D+02 E-N=-2.367478774754D+03 KE= 6.679735074458D+02 + 1\1\GINC-SSKY0946\FOpt\RwB97XD\6-311+G(d,p)\C7H8S1\JVALEGRE@COLOSTATE. + EDU\08-Mar-2019\0\\# opt=maxcycles=200 freq=noraman wb97xd/6-311+g(d,p + ) geom=connectivity scrf=(solvent=n,n-DiMethylAcetamide,smd)\\Title Ca + rd Required\\0,1\H,2.9949371824,-1.2290000242,0.1400702887\C,0.2980920 + 712,-1.1891892083,0.0617781736\C,0.9938392421,0.0187061196,0.075427872 + 1\C,0.2817093034,1.2171453531,0.045406443\C,-1.1072005923,1.2001994296 + ,0.0040706824\C,-1.8202849255,0.0005303453,-0.0064065277\C,-1.09142378 + 45,-1.1890824597,0.0201405877\H,0.8329172873,-2.1330473738,0.079902474 + 3\H,0.8053596429,2.1676886509,0.0507032455\H,-1.6449159061,2.143129119 + 5,-0.0221159484\H,-1.6169692911,-2.1392039121,0.0066746121\S,2.7746449 + 286,0.0980156519,0.1252458288\C,-3.3252250674,-0.0096998328,-0.0185619 + 483\H,-3.7205758797,-0.0109919981,1.0029136695\H,-3.7235063505,0.87321 + 82487,-0.5241228021\H,-3.7114858606,-0.8993941095,-0.5216156512\\Versi + on=ES64L-G16RevB.01\State=1-A\HF=-669.7445405\RMSD=4.976e-09\RMSF=1.10 + 8e-05\Dipole=-0.7314867,-0.5161754,0.005227\Quadrupole=1.1282909,4.477 + 1104,-5.6054013,-3.2773494,0.0912104,-0.1567133\PG=C01 [X(C7H8S1)]\\@ + + + REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. + Job cpu time: 0 days 1 hours 5 minutes 40.3 seconds. + Elapsed time: 0 days 0 hours 2 minutes 50.5 seconds. + File lengths (MBytes): RWF= 184 Int= 0 D2E= 0 Chk= 16 Scr= 16 + Normal termination of Gaussian 16 at Fri Mar 8 12:24:38 2019. + Link1: Proceeding to internal job step number 2. + ---------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311+G(d,p) F + req + ---------------------------------------------------------------------- + 1/6=200,10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,116=1,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/6=200,10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + ------------------- + Title Card Required + ------------------- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + H,0,2.9949371824,-1.2290000242,0.1400702887 + C,0,0.2980920712,-1.1891892083,0.0617781736 + C,0,0.9938392421,0.0187061196,0.0754278721 + C,0,0.2817093034,1.2171453531,0.045406443 + C,0,-1.1072005923,1.2001994296,0.0040706824 + C,0,-1.8202849255,0.0005303453,-0.0064065277 + C,0,-1.0914237845,-1.1890824597,0.0201405877 + H,0,0.8329172873,-2.1330473738,0.0799024743 + H,0,0.8053596429,2.1676886509,0.0507032455 + H,0,-1.6449159061,2.1431291195,-0.0221159484 + H,0,-1.6169692911,-2.1392039121,0.0066746121 + S,0,2.7746449286,0.0980156519,0.1252458288 + C,0,-3.3252250674,-0.0096998328,-0.0185619483 + H,0,-3.7205758797,-0.0109919981,1.0029136695 + H,0,-3.7235063505,0.8732182487,-0.5241228021 + H,0,-3.7114858606,-0.8993941095,-0.5216156512 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,12) 1.3453 calculate D2E/DX2 analytically ! + ! R2 R(2,3) 1.394 calculate D2E/DX2 analytically ! + ! R3 R(2,7) 1.3901 calculate D2E/DX2 analytically ! + ! R4 R(2,8) 1.085 calculate D2E/DX2 analytically ! + ! R5 R(3,4) 1.3944 calculate D2E/DX2 analytically ! + ! R6 R(3,12) 1.7833 calculate D2E/DX2 analytically ! + ! R7 R(4,5) 1.3896 calculate D2E/DX2 analytically ! + ! R8 R(4,9) 1.0853 calculate D2E/DX2 analytically ! + ! R9 R(5,6) 1.3956 calculate D2E/DX2 analytically ! + ! R10 R(5,10) 1.0858 calculate D2E/DX2 analytically ! + ! R11 R(6,7) 1.3954 calculate D2E/DX2 analytically ! + ! R12 R(6,13) 1.505 calculate D2E/DX2 analytically ! + ! R13 R(7,11) 1.0859 calculate D2E/DX2 analytically ! + ! R14 R(13,14) 1.0953 calculate D2E/DX2 analytically ! + ! R15 R(13,15) 1.0926 calculate D2E/DX2 analytically ! + ! R16 R(13,16) 1.0926 calculate D2E/DX2 analytically ! + ! A1 A(3,2,7) 119.9405 calculate D2E/DX2 analytically ! + ! A2 A(3,2,8) 120.5034 calculate D2E/DX2 analytically ! + ! A3 A(7,2,8) 119.5558 calculate D2E/DX2 analytically ! + ! A4 A(2,3,4) 119.3158 calculate D2E/DX2 analytically ! + ! A5 A(2,3,12) 122.4945 calculate D2E/DX2 analytically ! + ! A6 A(4,3,12) 118.1894 calculate D2E/DX2 analytically ! + ! A7 A(3,4,5) 120.0404 calculate D2E/DX2 analytically ! + ! A8 A(3,4,9) 120.4152 calculate D2E/DX2 analytically ! + ! A9 A(5,4,9) 119.544 calculate D2E/DX2 analytically ! + ! A10 A(4,5,6) 121.4248 calculate D2E/DX2 analytically ! + ! A11 A(4,5,10) 119.0191 calculate D2E/DX2 analytically ! + ! A12 A(6,5,10) 119.556 calculate D2E/DX2 analytically ! + ! A13 A(5,6,7) 117.7619 calculate D2E/DX2 analytically ! + ! A14 A(5,6,13) 121.1187 calculate D2E/DX2 analytically ! + ! A15 A(7,6,13) 121.1087 calculate D2E/DX2 analytically ! + ! A16 A(2,7,6) 121.5159 calculate D2E/DX2 analytically ! + ! A17 A(2,7,11) 118.9518 calculate D2E/DX2 analytically ! + ! A18 A(6,7,11) 119.5323 calculate D2E/DX2 analytically ! + ! A19 A(1,12,3) 96.8901 calculate D2E/DX2 analytically ! + ! A20 A(6,13,14) 110.6956 calculate D2E/DX2 analytically ! + ! A21 A(6,13,15) 111.2693 calculate D2E/DX2 analytically ! + ! A22 A(6,13,16) 111.2693 calculate D2E/DX2 analytically ! + ! A23 A(14,13,15) 107.5117 calculate D2E/DX2 analytically ! + ! A24 A(14,13,16) 107.5063 calculate D2E/DX2 analytically ! + ! A25 A(15,13,16) 108.4275 calculate D2E/DX2 analytically ! + ! D1 D(7,2,3,4) -0.0726 calculate D2E/DX2 analytically ! + ! D2 D(7,2,3,12) -179.8831 calculate D2E/DX2 analytically ! + ! D3 D(8,2,3,4) 179.7114 calculate D2E/DX2 analytically ! + ! D4 D(8,2,3,12) -0.0991 calculate D2E/DX2 analytically ! + ! D5 D(3,2,7,6) -0.1147 calculate D2E/DX2 analytically ! + ! D6 D(3,2,7,11) 179.7963 calculate D2E/DX2 analytically ! + ! D7 D(8,2,7,6) -179.9007 calculate D2E/DX2 analytically ! + ! D8 D(8,2,7,11) 0.0103 calculate D2E/DX2 analytically ! + ! D9 D(2,3,4,5) 0.0808 calculate D2E/DX2 analytically ! + ! D10 D(2,3,4,9) -179.7122 calculate D2E/DX2 analytically ! + ! D11 D(12,3,4,5) 179.8994 calculate D2E/DX2 analytically ! + ! D12 D(12,3,4,9) 0.1065 calculate D2E/DX2 analytically ! + ! D13 D(2,3,12,1) -0.0883 calculate D2E/DX2 analytically ! + ! D14 D(4,3,12,1) -179.9008 calculate D2E/DX2 analytically ! + ! D15 D(3,4,5,6) 0.0979 calculate D2E/DX2 analytically ! + ! D16 D(3,4,5,10) -179.8046 calculate D2E/DX2 analytically ! + ! D17 D(9,4,5,6) 179.8927 calculate D2E/DX2 analytically ! + ! D18 D(9,4,5,10) -0.0098 calculate D2E/DX2 analytically ! + ! D19 D(4,5,6,7) -0.2763 calculate D2E/DX2 analytically ! + ! D20 D(4,5,6,13) 178.5461 calculate D2E/DX2 analytically ! + ! D21 D(10,5,6,7) 179.6256 calculate D2E/DX2 analytically ! + ! D22 D(10,5,6,13) -1.5519 calculate D2E/DX2 analytically ! + ! D23 D(5,6,7,2) 0.2849 calculate D2E/DX2 analytically ! + ! D24 D(5,6,7,11) -179.6256 calculate D2E/DX2 analytically ! + ! D25 D(13,6,7,2) -178.5376 calculate D2E/DX2 analytically ! + ! D26 D(13,6,7,11) 1.5519 calculate D2E/DX2 analytically ! + ! D27 D(5,6,13,14) -89.6989 calculate D2E/DX2 analytically ! + ! D28 D(5,6,13,15) 29.788 calculate D2E/DX2 analytically ! + ! D29 D(5,6,13,16) 150.821 calculate D2E/DX2 analytically ! + ! D30 D(7,6,13,14) 89.0841 calculate D2E/DX2 analytically ! + ! D31 D(7,6,13,15) -151.4291 calculate D2E/DX2 analytically ! + ! D32 D(7,6,13,16) -30.3961 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 2.994937 -1.229000 0.140070 + 2 6 0 0.298092 -1.189189 0.061778 + 3 6 0 0.993839 0.018706 0.075428 + 4 6 0 0.281709 1.217145 0.045406 + 5 6 0 -1.107201 1.200199 0.004071 + 6 6 0 -1.820285 0.000530 -0.006407 + 7 6 0 -1.091424 -1.189082 0.020141 + 8 1 0 0.832917 -2.133047 0.079902 + 9 1 0 0.805360 2.167689 0.050703 + 10 1 0 -1.644916 2.143129 -0.022116 + 11 1 0 -1.616969 -2.139204 0.006675 + 12 16 0 2.774645 0.098016 0.125246 + 13 6 0 -3.325225 -0.009700 -0.018562 + 14 1 0 -3.720576 -0.010992 1.002914 + 15 1 0 -3.723506 0.873218 -0.524123 + 16 1 0 -3.711486 -0.899394 -0.521616 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 H 0.000000 + 2 C 2.698275 0.000000 + 3 C 2.359098 1.394009 0.000000 + 4 C 3.654339 2.406446 1.394377 0.000000 + 5 C 4.769386 2.772608 2.411511 1.389628 0.000000 + 6 C 4.971877 2.430556 2.815372 2.429242 1.395638 + 7 C 4.088315 1.390140 2.410422 2.770571 2.389388 + 8 H 2.344195 1.085004 2.157767 3.395410 3.857505 + 9 H 4.042243 3.395007 2.157374 1.085251 2.143851 + 10 H 5.738100 3.858324 3.389058 2.138665 1.085790 + 11 H 4.702759 2.138463 3.387864 3.856366 3.378089 + 12 S 1.345258 2.791816 1.783267 2.733780 4.037105 + 13 C 6.438657 3.811309 4.320180 3.810409 2.526658 + 14 H 6.879401 4.292269 4.804875 4.294581 3.048672 + 15 H 7.070923 4.557418 4.831460 4.060099 2.689045 + 16 H 6.747042 4.062148 4.831092 4.554872 3.386287 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.395393 0.000000 + 8 H 3.405743 2.144232 0.000000 + 9 H 3.404974 3.855727 4.300923 0.000000 + 10 H 2.149821 3.378132 4.943253 2.451480 0.000000 + 11 H 2.149412 1.085868 2.450988 4.941552 4.282521 + 12 S 4.597849 4.076047 2.958041 2.857829 4.872035 + 13 C 1.505024 2.526323 4.669952 4.669855 2.730957 + 14 H 2.151736 3.044040 5.107775 5.112479 3.162165 + 15 H 2.156819 3.387797 5.492129 4.745177 2.487011 + 16 H 2.156837 2.691123 4.747139 5.489667 3.711760 + 11 12 13 14 15 + 11 H 0.000000 + 12 S 4.930059 0.000000 + 13 C 2.730121 6.102516 0.000000 + 14 H 3.153877 6.555157 1.095316 0.000000 + 15 H 3.714018 6.576366 1.092595 1.764561 0.000000 + 16 H 2.490626 6.594175 1.092619 1.764520 1.772655 + 16 + 16 H 0.000000 + Stoichiometry C7H8S + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 -2.992505 1.248145 0.006521 + 2 6 0 -0.294684 1.199711 -0.003773 + 3 6 0 -0.994381 -0.005971 0.000410 + 4 6 0 -0.285525 -1.206717 -0.003780 + 5 6 0 1.104032 -1.194220 -0.010344 + 6 6 0 1.820954 0.003205 -0.010865 + 7 6 0 1.095432 1.195153 -0.010510 + 8 1 0 -0.826800 2.145272 -0.005337 + 9 1 0 -0.812154 -2.155627 -0.005332 + 10 1 0 1.639243 -2.138915 -0.016772 + 11 1 0 1.624159 2.143580 -0.017074 + 12 16 0 -2.776118 -0.079596 0.006027 + 13 6 0 3.325751 0.008834 0.014699 + 14 1 0 3.695355 0.015788 1.045748 + 15 1 0 3.733788 -0.878646 -0.474840 + 16 1 0 3.727328 0.893971 -0.484383 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.4663050 0.9714175 0.8290971 + Standard basis: 6-311+G(d,p) (5D, 7F) + There are 240 symmetry adapted cartesian basis functions of A symmetry. + There are 232 symmetry adapted basis functions of A symmetry. + 232 basis functions, 366 primitive gaussians, 240 cartesian basis functions + 33 alpha electrons 33 beta electrons + nuclear repulsion energy 395.2730229233 Hartrees. + NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 395.2655738328 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 16. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : n,n-DiMethylAcetamide, Eps= 37.781000 Eps(inf)= 2.067844 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 H 1 1.2000 1.000 -2.992505 1.248145 0.006521 + 2 C 2 1.8500 1.000 -0.294684 1.199711 -0.003773 + 3 C 3 1.8500 1.000 -0.994381 -0.005971 0.000410 + 4 C 4 1.8500 1.000 -0.285525 -1.206717 -0.003780 + 5 C 5 1.8500 1.000 1.104032 -1.194220 -0.010344 + 6 C 6 1.8500 1.000 1.820954 0.003205 -0.010865 + 7 C 7 1.8500 1.000 1.095432 1.195153 -0.010510 + 8 H 8 1.2000 1.000 -0.826800 2.145272 -0.005337 + 9 H 9 1.2000 1.000 -0.812154 -2.155627 -0.005332 + 10 H 10 1.2000 1.000 1.639243 -2.138915 -0.016772 + 11 H 11 1.2000 1.000 1.624159 2.143580 -0.017074 + 12 S 12 2.4900 1.000 -2.776118 -0.079596 0.006027 + 13 C 13 1.8500 1.000 3.325751 0.008834 0.014699 + 14 H 14 1.2000 1.000 3.695355 0.015788 1.045748 + 15 H 15 1.2000 1.000 3.733788 -0.878646 -0.474840 + 16 H 16 1.2000 1.000 3.727328 0.893971 -0.484383 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 395.2629393564 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 232 RedAO= T EigKep= 2.62D-06 NBF= 232 + NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 + Initial guess from the checkpoint file: "Aro_anti_DATS_NH_TS_opt.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 5762988. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1377. + Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 809 89. + Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1372. + Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 417 248. + Error on total polarization charges = 0.03632 + SCF Done: E(RwB97XD) = -669.744540467 A.U. after 1 cycles + NFock= 1 Conv=0.13D-08 -V/T= 2.0027 + SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.65 + (included in total energy above) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 232 + NBasis= 232 NAE= 33 NBE= 33 NFC= 0 NFV= 0 + NROrb= 232 NOA= 33 NOB= 33 NVA= 199 NVB= 199 + + **** Warning!!: The largest alpha MO coefficient is 0.19503684D+03 + + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 17 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.7810, EpsInf= 2.0678) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=1111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.7810, EpsInf= 2.0678) + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=756198113. + There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 48 vectors produced by pass 0 Test12= 1.29D-14 1.96D-09 XBig12= 6.84D+01 4.99D+00. + AX will form 48 AO Fock derivatives at one time. + 48 vectors produced by pass 1 Test12= 1.29D-14 1.96D-09 XBig12= 4.51D+00 3.99D-01. + 48 vectors produced by pass 2 Test12= 1.29D-14 1.96D-09 XBig12= 1.59D-01 8.50D-02. + 48 vectors produced by pass 3 Test12= 1.29D-14 1.96D-09 XBig12= 2.82D-03 1.31D-02. + 48 vectors produced by pass 4 Test12= 1.29D-14 1.96D-09 XBig12= 3.48D-05 1.33D-03. + 48 vectors produced by pass 5 Test12= 1.29D-14 1.96D-09 XBig12= 2.81D-07 7.47D-05. + 47 vectors produced by pass 6 Test12= 1.29D-14 1.96D-09 XBig12= 2.17D-09 6.68D-06. + 20 vectors produced by pass 7 Test12= 1.29D-14 1.96D-09 XBig12= 1.21D-11 3.63D-07. + 3 vectors produced by pass 8 Test12= 1.29D-14 1.96D-09 XBig12= 6.39D-14 2.52D-08. + InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 + Solved reduced A of dimension 358 with 51 vectors. + Isotropic polarizability for W= 0.000000 141.06 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -89.02397 -10.32807 -10.29645 -10.29253 -10.29205 + Alpha occ. eigenvalues -- -10.28766 -10.28764 -10.27114 -8.06559 -6.01471 + Alpha occ. eigenvalues -- -6.01079 -6.00490 -0.97464 -0.90129 -0.85211 + Alpha occ. eigenvalues -- -0.83313 -0.76244 -0.70943 -0.67412 -0.59032 + Alpha occ. eigenvalues -- -0.56407 -0.54173 -0.50929 -0.50565 -0.49814 + Alpha occ. eigenvalues -- -0.46793 -0.46335 -0.44904 -0.42326 -0.41391 + Alpha occ. eigenvalues -- -0.37609 -0.33821 -0.29221 + Alpha virt. eigenvalues -- 0.04824 0.05101 0.05801 0.07283 0.08163 + Alpha virt. eigenvalues -- 0.08415 0.10185 0.10266 0.10424 0.10802 + Alpha virt. eigenvalues -- 0.11037 0.12720 0.13111 0.14274 0.14404 + Alpha virt. eigenvalues -- 0.15731 0.16049 0.17346 0.17501 0.18685 + Alpha virt. eigenvalues -- 0.19516 0.20196 0.20309 0.20814 0.22437 + Alpha virt. eigenvalues -- 0.22656 0.22904 0.23919 0.25115 0.25464 + Alpha virt. eigenvalues -- 0.26037 0.27132 0.27711 0.28041 0.28185 + Alpha virt. eigenvalues -- 0.28464 0.29720 0.29936 0.31196 0.31483 + Alpha virt. eigenvalues -- 0.32764 0.33572 0.34021 0.34841 0.35641 + Alpha virt. eigenvalues -- 0.37939 0.38989 0.40289 0.41738 0.42310 + Alpha virt. eigenvalues -- 0.44567 0.45699 0.51544 0.52861 0.54911 + Alpha virt. eigenvalues -- 0.55637 0.57510 0.59947 0.61124 0.61818 + Alpha virt. eigenvalues -- 0.63161 0.64066 0.65608 0.66275 0.67274 + Alpha virt. eigenvalues -- 0.69364 0.70741 0.71222 0.72826 0.73794 + Alpha virt. eigenvalues -- 0.75391 0.76136 0.77203 0.77472 0.79107 + Alpha virt. eigenvalues -- 0.80133 0.81826 0.82206 0.84287 0.87036 + Alpha virt. eigenvalues -- 0.88906 0.91121 0.93004 0.94237 0.94484 + Alpha virt. eigenvalues -- 0.95706 0.98321 1.00066 1.00939 1.04211 + Alpha virt. eigenvalues -- 1.05914 1.06808 1.08843 1.09222 1.13637 + Alpha virt. eigenvalues -- 1.15029 1.16419 1.17089 1.21361 1.22231 + Alpha virt. eigenvalues -- 1.35999 1.39449 1.44943 1.45401 1.48139 + Alpha virt. eigenvalues -- 1.52211 1.54982 1.57631 1.59147 1.61156 + Alpha virt. eigenvalues -- 1.61582 1.64426 1.64535 1.66094 1.69119 + Alpha virt. eigenvalues -- 1.70247 1.70897 1.74268 1.76946 1.78356 + Alpha virt. eigenvalues -- 1.80950 1.82912 1.85046 1.86418 1.89451 + Alpha virt. eigenvalues -- 1.91827 1.92164 1.98388 2.00632 2.01428 + Alpha virt. eigenvalues -- 2.01900 2.05097 2.06625 2.06862 2.08049 + Alpha virt. eigenvalues -- 2.13634 2.16051 2.17328 2.18593 2.24995 + Alpha virt. eigenvalues -- 2.26683 2.28407 2.32146 2.41215 2.44415 + Alpha virt. eigenvalues -- 2.45776 2.50152 2.50539 2.54672 2.60125 + Alpha virt. eigenvalues -- 2.65386 2.69104 2.69337 2.70700 2.72773 + Alpha virt. eigenvalues -- 2.75589 2.77435 2.79524 2.81134 2.82604 + Alpha virt. eigenvalues -- 2.84131 2.86647 2.88087 2.90481 2.93133 + Alpha virt. eigenvalues -- 2.98886 2.99497 3.02202 3.03491 3.04245 + Alpha virt. eigenvalues -- 3.19716 3.23344 3.26964 3.34299 3.44677 + Alpha virt. eigenvalues -- 3.52721 3.59396 3.69211 3.75766 3.90405 + Alpha virt. eigenvalues -- 3.91505 3.93512 4.08687 4.24196 4.24407 + Alpha virt. eigenvalues -- 4.43519 4.94358 8.09032 17.44155 17.56312 + Alpha virt. eigenvalues -- 17.63651 23.66938 24.04645 24.08888 24.10052 + Alpha virt. eigenvalues -- 24.20002 24.23849 24.32441 189.34875 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 H 0.605393 0.004109 -0.065873 0.058890 0.003264 0.000739 + 2 C 0.004109 6.500823 0.005042 0.510039 -0.683281 0.234548 + 3 C -0.065873 0.005042 6.842955 -0.561407 0.485022 -0.866967 + 4 C 0.058890 0.510039 -0.561407 6.511895 -0.642856 0.609425 + 5 C 0.003264 -0.683281 0.485022 -0.642856 7.827396 -0.891463 + 6 C 0.000739 0.234548 -0.866967 0.609425 -0.891463 8.061214 + 7 C -0.057093 -0.711764 0.278729 -0.661009 -0.138224 -0.488013 + 8 H -0.002120 0.421664 -0.029183 -0.008653 -0.010593 0.015203 + 9 H 0.000466 -0.020540 -0.082670 0.467230 -0.011270 0.023197 + 10 H 0.000002 -0.001590 0.001791 -0.026420 0.385997 -0.022048 + 11 H 0.000041 0.007902 0.011024 -0.004563 -0.006539 -0.024770 + 12 S 0.330850 -0.011854 -0.783950 0.363881 -0.074319 0.045018 + 13 C 0.000248 -0.114036 0.195031 -0.299199 0.420363 -1.454475 + 14 H 0.000000 -0.001907 -0.003980 -0.001724 -0.047143 0.125440 + 15 H 0.000000 0.004062 0.002665 0.032094 0.175299 -0.154695 + 16 H 0.000000 0.035771 0.003140 0.004667 -0.127224 -0.154113 + 7 8 9 10 11 12 + 1 H -0.057093 -0.002120 0.000466 0.000002 0.000041 0.330850 + 2 C -0.711764 0.421664 -0.020540 -0.001590 0.007902 -0.011854 + 3 C 0.278729 -0.029183 -0.082670 0.001791 0.011024 -0.783950 + 4 C -0.661009 -0.008653 0.467230 -0.026420 -0.004563 0.363881 + 5 C -0.138224 -0.010593 -0.011270 0.385997 -0.006539 -0.074319 + 6 C -0.488013 0.015203 0.023197 -0.022048 -0.024770 0.045018 + 7 C 7.880943 -0.029159 -0.023874 -0.007206 0.356577 0.107953 + 8 H -0.029159 0.459444 -0.000055 0.000022 -0.005298 -0.007672 + 9 H -0.023874 -0.000055 0.451064 -0.004907 0.000025 0.000711 + 10 H -0.007206 0.000022 -0.004907 0.460781 -0.000103 0.000099 + 11 H 0.356577 -0.005298 0.000025 -0.000103 0.460451 0.000616 + 12 S 0.107953 -0.007672 0.000711 0.000099 0.000616 16.549995 + 13 C 0.126108 0.005813 0.003838 0.027151 0.017941 -0.044746 + 14 H -0.047727 0.000004 0.000005 0.000246 0.000261 0.000043 + 15 H -0.120695 0.000005 -0.000002 -0.000114 0.000279 0.000055 + 16 H 0.179705 -0.000002 0.000005 0.000282 -0.000140 0.000077 + 13 14 15 16 + 1 H 0.000248 0.000000 0.000000 0.000000 + 2 C -0.114036 -0.001907 0.004062 0.035771 + 3 C 0.195031 -0.003980 0.002665 0.003140 + 4 C -0.299199 -0.001724 0.032094 0.004667 + 5 C 0.420363 -0.047143 0.175299 -0.127224 + 6 C -1.454475 0.125440 -0.154695 -0.154113 + 7 C 0.126108 -0.047727 -0.120695 0.179705 + 8 H 0.005813 0.000004 0.000005 -0.000002 + 9 H 0.003838 0.000005 -0.000002 0.000005 + 10 H 0.027151 0.000246 -0.000114 0.000282 + 11 H 0.017941 0.000261 0.000279 -0.000140 + 12 S -0.044746 0.000043 0.000055 0.000077 + 13 C 6.540919 0.341512 0.430259 0.426841 + 14 H 0.341512 0.475834 -0.021866 -0.021724 + 15 H 0.430259 -0.021866 0.505423 -0.026455 + 16 H 0.426841 -0.021724 -0.026455 0.505446 + Mulliken charges: + 1 + 1 H 0.121083 + 2 C -0.178987 + 3 C 0.568630 + 4 C -0.352292 + 5 C -0.664426 + 6 C 0.941760 + 7 C -0.645251 + 8 H 0.190580 + 9 H 0.196776 + 10 H 0.186018 + 11 H 0.186296 + 12 S -0.476755 + 13 C -0.623567 + 14 H 0.202727 + 15 H 0.173686 + 16 H 0.173722 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 2 C 0.011593 + 3 C 0.568630 + 4 C -0.155515 + 5 C -0.478409 + 6 C 0.941760 + 7 C -0.458955 + 12 S -0.355671 + 13 C -0.073432 + APT charges: + 1 + 1 H 0.090924 + 2 C -0.175276 + 3 C 0.329961 + 4 C -0.162790 + 5 C -0.044586 + 6 C 0.062105 + 7 C -0.050025 + 8 H 0.070041 + 9 H 0.074236 + 10 H 0.054685 + 11 H 0.053404 + 12 S -0.297843 + 13 C 0.047324 + 14 H -0.024290 + 15 H -0.013982 + 16 H -0.013886 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 2 C -0.105235 + 3 C 0.329961 + 4 C -0.088554 + 5 C 0.010099 + 6 C 0.062105 + 7 C 0.003378 + 12 S -0.206919 + 13 C -0.004834 + Electronic spatial extent (au): = 1353.7860 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.8625 Y= 1.3065 Z= 0.0513 Tot= 2.2756 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -51.7494 YY= -47.1890 ZZ= -60.7801 + XY= -4.3969 XZ= 0.1341 YZ= 0.0097 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.4901 YY= 6.0505 ZZ= -7.5406 + XY= -4.3969 XZ= 0.1341 YZ= 0.0097 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 18.3072 YYY= 2.6906 ZZZ= 0.9321 XYY= -2.7497 + XXY= 14.7508 XXZ= 0.3996 XZZ= 4.0591 YZZ= 0.5741 + YYZ= -0.7691 XYZ= -0.0285 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1431.1998 YYYY= -286.1910 ZZZZ= -82.8757 XXXY= -49.9380 + XXXZ= 0.7142 YYYX= -9.0202 YYYZ= -0.0052 ZZZX= 3.2940 + ZZZY= 0.0215 XXYY= -267.8216 XXZZ= -275.3207 YYZZ= -75.5969 + XXYZ= 0.1219 YYXZ= -2.8323 ZZXY= -1.7590 + N-N= 3.952629393564D+02 E-N=-2.367478774854D+03 KE= 6.679735074909D+02 + Exact polarizability: 187.297 -1.722 145.536 0.543 0.004 90.343 + Approx polarizability: 135.724 -0.825 116.989 0.334 0.003 72.935 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -10.0634 0.0023 0.0026 0.0035 12.8887 19.7651 + Low frequencies --- 37.5206 115.2883 161.2253 + Diagonal vibrational polarizability: + 5.4581811 15.0888324 50.0769478 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 37.3385 115.2670 161.0307 + Red. masses -- 1.0365 4.6924 1.0643 + Frc consts -- 0.0009 0.0367 0.0163 + IR Inten -- 0.7013 0.0108 38.8046 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 0.99 + 2 6 0.00 -0.00 0.02 0.00 -0.00 -0.19 0.00 -0.00 -0.04 + 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.15 0.00 -0.00 0.01 + 4 6 -0.00 -0.00 -0.02 0.00 -0.00 -0.21 0.00 -0.00 0.01 + 5 6 -0.00 -0.00 -0.02 0.00 -0.00 -0.14 0.00 -0.00 -0.01 + 6 6 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.01 + 7 6 0.00 -0.00 0.02 0.00 0.00 -0.13 0.00 -0.00 -0.03 + 8 1 0.00 -0.00 0.04 0.00 -0.00 -0.20 -0.00 -0.00 -0.07 + 9 1 -0.00 -0.00 -0.04 0.00 0.00 -0.25 0.00 -0.00 0.06 + 10 1 -0.00 -0.01 -0.04 0.00 0.00 -0.12 0.00 -0.00 -0.00 + 11 1 0.00 -0.01 0.04 0.00 0.00 -0.10 0.00 -0.00 -0.03 + 12 16 -0.00 0.00 -0.00 0.00 0.00 0.19 0.00 0.00 -0.02 + 13 6 0.00 0.01 -0.00 -0.01 -0.00 0.31 -0.00 0.00 0.03 + 14 1 -0.00 0.60 -0.00 -0.26 0.00 0.40 -0.03 0.01 0.04 + 15 1 0.00 -0.26 0.50 0.11 -0.00 0.41 0.02 -0.00 0.05 + 16 1 -0.00 -0.27 -0.50 0.12 0.00 0.41 0.01 -0.00 0.04 + 4 5 6 + A A A + Frequencies -- 241.8458 303.5870 373.3701 + Red. masses -- 4.2512 4.0054 3.2165 + Frc consts -- 0.1465 0.2175 0.2642 + IR Inten -- 1.8699 0.1522 2.3126 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.34 0.24 -0.00 0.01 0.00 -0.27 -0.11 -0.08 0.01 + 2 6 -0.04 -0.18 0.00 0.00 0.00 0.16 0.07 0.10 0.01 + 3 6 -0.00 -0.19 -0.00 0.01 -0.00 0.27 0.03 0.13 -0.01 + 4 6 0.05 -0.18 -0.00 0.00 -0.00 0.15 -0.11 0.06 -0.01 + 5 6 0.07 -0.10 0.00 -0.00 -0.00 -0.17 -0.11 -0.14 0.02 + 6 6 0.01 -0.05 0.00 -0.01 -0.00 -0.25 -0.07 -0.16 0.00 + 7 6 -0.06 -0.10 -0.00 -0.00 0.00 -0.17 0.05 -0.10 -0.01 + 8 1 -0.07 -0.20 0.00 -0.00 -0.00 0.25 0.15 0.14 0.02 + 9 1 0.10 -0.21 -0.00 -0.00 -0.00 0.22 -0.26 0.14 -0.03 + 10 1 0.12 -0.07 0.00 0.00 -0.00 -0.24 -0.21 -0.19 0.04 + 11 1 -0.11 -0.07 -0.00 0.00 -0.00 -0.23 0.19 -0.19 -0.02 + 12 16 -0.02 0.19 0.00 0.01 0.00 -0.06 0.11 -0.05 0.00 + 13 6 0.01 0.24 -0.00 -0.02 0.00 0.13 -0.09 0.18 -0.00 + 14 1 0.01 0.28 -0.00 -0.39 0.00 0.27 -0.08 0.28 -0.00 + 15 1 0.22 0.37 -0.06 0.16 -0.01 0.29 0.21 0.34 -0.04 + 16 1 -0.21 0.37 0.05 0.16 0.01 0.29 -0.39 0.34 0.03 + 7 8 9 + A A A + Frequencies -- 384.8531 414.1026 494.5351 + Red. masses -- 6.0809 2.8810 2.6048 + Frc consts -- 0.5307 0.2911 0.3753 + IR Inten -- 0.4159 0.3502 47.5338 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.37 0.06 0.00 -0.01 -0.00 -0.13 0.00 -0.00 -0.06 + 2 6 -0.11 -0.00 -0.01 0.01 0.01 -0.20 -0.00 -0.00 -0.07 + 3 6 0.09 -0.09 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.27 + 4 6 0.00 -0.12 0.01 -0.01 0.01 0.20 -0.00 -0.00 -0.07 + 5 6 -0.04 0.01 0.00 -0.00 -0.01 -0.21 -0.00 0.00 -0.06 + 6 6 -0.21 0.10 0.01 0.00 -0.01 0.00 -0.00 0.00 0.23 + 7 6 -0.15 0.13 0.02 0.01 -0.01 0.21 -0.00 -0.00 -0.07 + 8 1 -0.28 -0.09 -0.03 0.01 0.01 -0.45 -0.01 -0.00 -0.42 + 9 1 -0.01 -0.11 0.02 -0.01 0.01 0.44 -0.01 0.00 -0.44 + 10 1 0.12 0.11 -0.00 -0.02 -0.01 -0.45 -0.01 0.00 -0.42 + 11 1 -0.16 0.13 0.04 0.02 -0.01 0.45 -0.01 -0.00 -0.43 + 12 16 0.29 0.05 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 + 13 6 -0.27 -0.10 -0.01 0.00 0.02 -0.00 0.00 -0.00 -0.00 + 14 1 -0.25 -0.16 -0.01 0.00 0.02 -0.00 0.26 0.00 -0.09 + 15 1 -0.45 -0.20 0.01 0.01 0.02 -0.00 -0.11 0.00 -0.10 + 16 1 -0.09 -0.20 -0.04 -0.01 0.02 -0.00 -0.11 -0.00 -0.10 + 10 11 12 + A A A + Frequencies -- 637.4137 654.8194 710.8522 + Red. masses -- 5.4380 6.9453 3.5782 + Frc consts -- 1.3018 1.7546 1.0653 + IR Inten -- 13.2332 0.0178 0.2705 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.08 -0.01 -0.00 -0.03 -0.03 -0.00 0.00 -0.00 -0.03 + 2 6 -0.18 -0.10 0.01 0.29 -0.21 -0.00 -0.00 -0.01 -0.17 + 3 6 -0.20 -0.00 -0.01 0.00 -0.12 -0.00 -0.01 0.00 0.25 + 4 6 -0.18 0.08 0.01 -0.28 -0.22 0.00 -0.00 0.01 -0.17 + 5 6 -0.16 0.12 -0.01 -0.29 0.21 0.00 -0.00 0.01 0.17 + 6 6 0.13 0.00 -0.01 -0.00 0.12 -0.00 0.01 -0.00 -0.23 + 7 6 -0.16 -0.12 -0.01 0.29 0.21 -0.00 -0.00 -0.01 0.17 + 8 1 -0.13 -0.06 0.05 0.17 -0.28 -0.00 0.00 -0.01 -0.36 + 9 1 -0.12 0.04 0.05 -0.17 -0.28 0.00 0.00 0.01 -0.38 + 10 1 -0.35 0.01 0.01 -0.18 0.27 0.00 -0.01 0.00 0.41 + 11 1 -0.36 -0.01 0.01 0.18 0.27 -0.00 -0.01 -0.00 0.40 + 12 16 0.16 0.01 -0.00 0.00 -0.02 0.00 0.01 0.00 -0.00 + 13 6 0.33 0.00 0.01 0.00 0.06 -0.00 0.01 0.00 -0.04 + 14 1 0.36 -0.00 0.00 -0.00 0.09 0.00 -0.31 -0.00 0.08 + 15 1 0.32 0.00 0.00 0.06 0.10 -0.01 0.15 -0.01 0.10 + 16 1 0.33 -0.00 -0.00 -0.06 0.09 0.01 0.15 0.01 0.10 + 13 14 15 + A A A + Frequencies -- 819.8898 828.7436 856.7576 + Red. masses -- 3.4960 1.5787 1.2556 + Frc consts -- 1.3846 0.6389 0.5430 + IR Inten -- 18.0378 82.2273 0.1151 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.09 0.01 0.02 0.03 0.00 -0.03 0.00 0.00 -0.02 + 2 6 0.08 -0.20 0.05 0.03 -0.06 -0.08 0.00 0.00 0.08 + 3 6 -0.12 -0.00 -0.06 -0.03 -0.00 0.09 0.00 -0.00 0.01 + 4 6 0.08 0.21 0.05 0.03 0.06 -0.07 0.00 0.00 -0.09 + 5 6 0.02 0.17 0.04 0.01 0.05 -0.06 0.00 0.00 -0.07 + 6 6 0.05 -0.00 -0.03 0.01 -0.00 0.06 -0.00 -0.00 0.00 + 7 6 0.03 -0.17 0.04 0.01 -0.05 -0.07 -0.00 0.00 0.06 + 8 1 0.26 -0.11 -0.33 0.08 -0.03 0.51 -0.00 -0.00 -0.51 + 9 1 0.27 0.11 -0.29 0.09 0.03 0.45 0.00 -0.00 0.55 + 10 1 -0.09 0.12 -0.29 -0.02 0.04 0.41 0.00 0.00 0.48 + 11 1 -0.08 -0.12 -0.31 -0.01 -0.04 0.45 -0.00 0.00 -0.44 + 12 16 0.03 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 + 13 6 -0.19 -0.00 -0.02 -0.06 -0.00 0.02 -0.00 -0.00 0.00 + 14 1 -0.37 0.00 0.04 0.15 0.00 -0.05 0.01 0.01 -0.00 + 15 1 -0.14 -0.02 0.06 -0.17 0.01 -0.09 0.01 0.01 -0.01 + 16 1 -0.15 0.02 0.06 -0.17 -0.01 -0.08 -0.02 0.00 -0.00 + 16 17 18 + A A A + Frequencies -- 938.9066 969.6598 1001.3091 + Red. masses -- 1.1226 1.2676 1.3673 + Frc consts -- 0.5831 0.7022 0.8077 + IR Inten -- 12.7190 0.5488 0.1251 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.97 0.13 -0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.01 + 2 6 -0.00 0.04 -0.00 0.00 -0.00 0.08 -0.00 0.00 -0.08 + 3 6 0.00 -0.02 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00 + 4 6 -0.01 0.04 0.00 0.00 0.00 0.07 0.00 0.00 0.09 + 5 6 -0.02 0.01 0.00 -0.00 0.00 -0.07 0.00 0.01 -0.10 + 6 6 -0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 + 7 6 0.01 0.03 -0.00 -0.00 -0.00 -0.08 -0.00 0.01 0.09 + 8 1 0.00 0.05 0.00 0.00 -0.00 -0.49 -0.01 -0.00 0.43 + 9 1 -0.03 0.06 -0.01 0.00 0.00 -0.46 0.01 -0.00 -0.47 + 10 1 -0.07 -0.02 -0.00 0.01 0.01 0.46 0.01 0.01 0.54 + 11 1 0.05 0.01 0.00 0.01 -0.01 0.50 -0.01 0.01 -0.51 + 12 16 -0.02 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 13 6 0.01 -0.02 0.00 -0.00 0.00 0.03 -0.00 -0.02 0.00 + 14 1 0.01 0.04 -0.00 0.17 0.00 -0.03 0.01 0.04 -0.00 + 15 1 0.09 0.03 -0.01 -0.08 0.02 -0.07 0.07 0.02 -0.01 + 16 1 -0.07 0.02 0.01 -0.08 -0.02 -0.07 -0.08 0.02 0.00 + 19 20 21 + A A A + Frequencies -- 1014.8164 1038.8139 1067.8880 + Red. masses -- 1.3743 3.3902 1.5572 + Frc consts -- 0.8339 2.1555 1.0463 + IR Inten -- 2.3970 18.4500 23.4728 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.17 0.02 0.00 -0.06 -0.01 0.00 -0.01 -0.00 0.00 + 2 6 0.03 -0.02 -0.01 0.02 -0.20 0.00 0.01 -0.01 -0.00 + 3 6 -0.00 0.03 -0.00 -0.11 0.00 0.00 -0.00 0.00 -0.00 + 4 6 -0.03 -0.01 0.01 0.03 0.19 0.00 0.01 0.01 -0.01 + 5 6 -0.01 -0.06 -0.01 0.06 -0.24 -0.01 0.00 -0.01 0.05 + 6 6 -0.00 0.05 0.00 -0.04 -0.00 0.02 -0.01 0.00 -0.15 + 7 6 0.01 -0.05 0.01 0.05 0.25 -0.01 0.00 0.01 0.05 + 8 1 0.13 0.03 0.04 -0.24 -0.34 -0.01 -0.01 -0.02 0.01 + 9 1 -0.14 0.05 -0.04 -0.23 0.33 -0.01 -0.01 0.02 0.01 + 10 1 -0.04 -0.09 0.08 -0.20 -0.40 0.04 -0.01 -0.02 -0.19 + 11 1 0.02 -0.07 -0.08 -0.23 0.41 0.04 -0.02 0.02 -0.19 + 12 16 -0.00 -0.01 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 + 13 6 0.00 0.14 -0.00 0.02 -0.01 -0.02 -0.01 0.00 0.15 + 14 1 0.01 -0.28 0.00 -0.04 0.02 0.01 0.69 0.00 -0.11 + 15 1 -0.60 -0.17 0.06 0.11 0.01 0.03 -0.32 0.09 -0.29 + 16 1 0.60 -0.17 -0.06 0.04 0.01 0.04 -0.33 -0.09 -0.29 + 22 23 24 + A A A + Frequencies -- 1128.1125 1147.5003 1213.8260 + Red. masses -- 3.5430 1.3176 1.1137 + Frc consts -- 2.6566 1.0222 0.9668 + IR Inten -- 39.4511 20.8254 0.3729 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.07 -0.01 0.00 0.08 0.01 -0.00 0.00 0.00 -0.00 + 2 6 0.06 -0.11 -0.00 0.07 -0.01 -0.00 -0.04 -0.04 -0.00 + 3 6 0.40 0.00 -0.00 -0.03 0.04 0.00 -0.00 -0.00 -0.00 + 4 6 0.02 0.10 0.00 -0.08 -0.03 0.00 -0.03 0.04 -0.00 + 5 6 -0.10 0.07 0.00 0.08 -0.02 0.00 0.03 0.02 0.00 + 6 6 -0.03 0.01 0.00 0.00 0.03 -0.00 -0.03 0.00 -0.00 + 7 6 -0.13 -0.08 -0.00 -0.06 -0.02 -0.00 0.03 -0.02 0.00 + 8 1 -0.19 -0.28 0.00 0.44 0.19 -0.00 -0.39 -0.24 0.00 + 9 1 -0.42 0.37 0.00 -0.41 0.14 0.00 -0.39 0.24 0.00 + 10 1 -0.29 -0.02 0.00 0.52 0.21 -0.01 0.45 0.26 -0.01 + 11 1 -0.50 0.11 0.01 -0.43 0.18 0.01 0.48 -0.27 -0.01 + 12 16 -0.05 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 + 13 6 0.04 -0.01 -0.00 -0.00 -0.03 0.00 0.01 0.00 0.00 + 14 1 0.01 0.01 0.00 -0.00 0.05 -0.00 0.02 0.00 -0.00 + 15 1 0.07 0.00 0.01 0.08 0.02 -0.02 0.03 0.01 -0.00 + 16 1 0.02 0.01 0.02 -0.09 0.02 0.02 0.03 -0.01 -0.00 + 25 26 27 + A A A + Frequencies -- 1248.1550 1313.0475 1342.8780 + Red. masses -- 2.7073 7.0733 1.2887 + Frc consts -- 2.4850 7.1851 1.3693 + IR Inten -- 6.3066 2.8403 2.3899 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.03 0.00 -0.00 0.31 0.05 -0.00 -0.07 -0.01 0.00 + 2 6 -0.09 0.06 0.00 -0.19 -0.17 0.00 -0.04 -0.02 0.00 + 3 6 0.02 -0.01 0.00 0.01 0.41 -0.00 -0.00 -0.07 0.00 + 4 6 -0.09 -0.06 0.00 0.19 -0.17 -0.00 0.04 -0.02 -0.00 + 5 6 0.07 0.01 -0.00 -0.20 -0.16 -0.00 0.03 0.01 -0.00 + 6 6 0.33 0.00 0.00 0.00 0.33 0.00 -0.00 0.12 -0.00 + 7 6 0.07 -0.00 -0.00 0.20 -0.17 0.00 -0.03 0.01 0.00 + 8 1 -0.44 -0.12 0.00 -0.08 -0.11 -0.00 0.45 0.25 -0.00 + 9 1 -0.45 0.13 0.00 0.07 -0.11 0.00 -0.42 0.23 0.00 + 10 1 -0.25 -0.19 0.01 0.23 0.07 -0.00 -0.40 -0.24 0.00 + 11 1 -0.22 0.17 0.01 -0.23 0.07 0.00 0.40 -0.23 -0.00 + 12 16 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 + 13 6 -0.12 0.00 -0.00 -0.00 -0.08 -0.00 0.00 -0.04 0.00 + 14 1 -0.25 -0.00 0.04 -0.01 0.28 -0.00 0.00 0.13 -0.00 + 15 1 -0.30 -0.05 -0.02 0.21 0.07 -0.09 0.07 0.03 -0.06 + 16 1 -0.30 0.05 -0.03 -0.21 0.08 0.09 -0.06 0.03 0.06 + 28 29 30 + A A A + Frequencies -- 1412.7804 1439.7197 1474.7776 + Red. masses -- 1.2737 2.1625 1.0502 + Frc consts -- 1.4978 2.6410 1.3457 + IR Inten -- 0.5217 0.2047 14.3582 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.00 0.00 -0.00 0.10 0.01 -0.00 -0.00 -0.00 -0.00 + 2 6 -0.01 0.01 0.00 0.14 -0.02 -0.00 0.00 -0.00 0.00 + 3 6 -0.00 -0.00 -0.00 0.00 0.11 0.00 0.00 0.00 -0.00 + 4 6 -0.01 -0.01 0.00 -0.14 -0.02 0.00 0.00 0.00 0.00 + 5 6 0.01 0.01 0.00 0.13 -0.02 -0.00 -0.01 -0.01 0.00 + 6 6 0.03 -0.00 -0.00 0.00 0.10 -0.00 -0.00 0.00 -0.02 + 7 6 0.01 -0.01 0.00 -0.14 -0.03 0.00 -0.01 0.01 0.00 + 8 1 -0.05 -0.01 -0.00 -0.30 -0.29 0.00 0.02 0.00 -0.00 + 9 1 -0.05 0.01 -0.00 0.28 -0.27 -0.00 0.02 -0.00 -0.00 + 10 1 -0.04 -0.02 -0.00 -0.21 -0.24 -0.00 0.03 0.01 -0.00 + 11 1 -0.05 0.02 -0.00 0.21 -0.24 0.00 0.03 -0.02 -0.00 + 12 16 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 + 13 6 -0.15 -0.00 -0.02 0.00 -0.07 -0.00 0.03 0.00 -0.05 + 14 1 0.58 0.00 -0.26 -0.00 0.46 -0.00 0.29 -0.01 -0.12 + 15 1 0.46 0.13 0.23 -0.10 0.04 -0.25 -0.27 -0.41 0.46 + 16 1 0.46 -0.13 0.24 0.09 0.05 0.25 -0.28 0.41 0.44 + 31 32 33 + A A A + Frequencies -- 1479.1373 1541.2165 1637.3960 + Red. masses -- 1.1865 2.4431 6.3118 + Frc consts -- 1.5294 3.4192 9.9704 + IR Inten -- 25.1003 115.9878 1.0570 + Atom AN X Y Z X Y Z X Y Z + 1 1 -0.04 -0.01 0.00 -0.01 -0.00 0.00 -0.14 -0.02 0.00 + 2 6 -0.03 0.03 -0.00 -0.12 -0.11 0.00 0.11 0.21 -0.00 + 3 6 0.00 -0.06 0.00 0.14 0.00 -0.00 -0.00 -0.34 -0.00 + 4 6 0.03 0.03 0.00 -0.13 0.11 0.00 -0.10 0.21 0.00 + 5 6 -0.05 -0.00 0.00 -0.06 -0.10 -0.00 -0.10 -0.22 -0.00 + 6 6 -0.00 -0.05 -0.00 0.16 -0.00 0.00 0.00 0.37 0.00 + 7 6 0.05 -0.00 -0.00 -0.07 0.10 -0.00 0.10 -0.21 0.00 + 8 1 0.03 0.07 0.00 0.46 0.21 -0.00 -0.31 -0.00 0.00 + 9 1 -0.03 0.07 -0.00 0.47 -0.21 -0.00 0.31 0.01 -0.00 + 10 1 0.12 0.10 -0.00 0.39 0.14 0.00 0.30 -0.01 -0.00 + 11 1 -0.11 0.10 0.00 0.39 -0.14 0.00 -0.28 -0.02 0.00 + 12 16 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 + 13 6 0.00 -0.04 -0.00 -0.05 -0.00 0.00 -0.00 -0.03 0.00 + 14 1 0.00 0.66 -0.00 -0.02 -0.00 -0.01 -0.00 -0.13 0.00 + 15 1 -0.33 0.03 -0.37 0.01 0.04 -0.02 0.22 0.02 0.09 + 16 1 0.32 0.05 0.38 0.01 -0.04 -0.02 -0.22 0.02 -0.10 + 34 35 36 + A A A + Frequencies -- 1673.9693 2715.9771 3042.1617 + Red. masses -- 6.2349 1.0384 1.0389 + Frc consts -- 10.2937 4.5132 5.6650 + IR Inten -- 5.2718 7.1760 41.4908 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.01 -0.00 -0.00 -0.16 0.99 0.00 -0.00 -0.00 0.00 + 2 6 -0.27 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 3 6 0.15 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 4 6 -0.28 0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 5 6 0.32 0.10 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 6 6 -0.25 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 7 6 0.32 -0.10 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 8 1 0.20 0.22 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 9 1 0.22 -0.23 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 10 1 -0.31 -0.26 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 11 1 -0.32 0.26 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 12 16 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 -0.00 0.00 0.00 + 13 6 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.00 -0.02 + 14 1 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.23 0.00 0.68 + 15 1 0.01 -0.03 0.02 -0.00 -0.00 -0.00 0.17 -0.40 -0.23 + 16 1 0.00 0.03 0.02 0.00 0.00 -0.00 0.17 0.40 -0.23 + 37 38 39 + A A A + Frequencies -- 3108.8749 3133.1283 3181.9828 + Red. masses -- 1.0990 1.1037 1.0887 + Frc consts -- 6.2581 6.3833 6.4949 + IR Inten -- 25.7774 28.1005 11.4419 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 4 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.05 0.00 + 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.06 -0.00 + 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 8 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 + 9 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.30 -0.54 -0.00 + 10 1 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.38 0.68 0.00 + 11 1 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 + 12 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 13 6 0.01 -0.00 -0.09 0.00 -0.09 0.00 0.00 -0.00 -0.00 + 14 1 0.23 0.00 0.64 0.00 -0.02 0.00 -0.00 -0.00 0.00 + 15 1 -0.19 0.43 0.22 -0.26 0.57 0.32 -0.01 0.01 0.00 + 16 1 -0.19 -0.43 0.22 0.26 0.57 -0.33 -0.00 0.00 -0.00 + 40 41 42 + A A A + Frequencies -- 3182.9016 3197.3459 3201.7197 + Red. masses -- 1.0891 1.0960 1.0959 + Frc consts -- 6.5010 6.6014 6.6189 + IR Inten -- 13.9906 22.0868 3.6484 + Atom AN X Y Z X Y Z X Y Z + 1 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 + 2 6 -0.02 0.04 -0.00 0.01 -0.02 0.00 0.04 -0.06 0.00 + 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 4 6 -0.00 -0.00 -0.00 -0.03 -0.06 -0.00 0.01 0.02 0.00 + 5 6 0.00 -0.00 -0.00 0.03 -0.04 -0.00 -0.01 0.02 0.00 + 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 7 6 -0.04 -0.07 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.00 + 8 1 0.23 -0.41 0.00 -0.15 0.26 -0.00 -0.41 0.72 -0.00 + 9 1 0.01 0.01 0.00 0.36 0.65 0.00 -0.12 -0.21 -0.00 + 10 1 -0.02 0.04 0.00 -0.29 0.50 0.00 0.10 -0.18 -0.00 + 11 1 0.43 0.77 -0.01 0.06 0.11 -0.00 0.22 0.39 -0.00 + 12 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 13 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 14 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 16 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 1 and mass 1.00783 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 1 and mass 1.00783 + Atom 12 has atomic number 16 and mass 31.97207 + Atom 13 has atomic number 6 and mass 12.00000 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 1 and mass 1.00783 + Atom 16 has atomic number 1 and mass 1.00783 + Molecular mass: 124.03467 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 330.157431857.842962176.75486 + X 0.99997 -0.00828 0.00043 + Y 0.00828 0.99997 0.00008 + Z -0.00043 -0.00008 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.26234 0.04662 0.03979 + Rotational constants (GHZ): 5.46630 0.97142 0.82910 + Zero-point vibrational energy 334251.0 (Joules/Mol) + 79.88791 (Kcal/Mol) + Warning -- explicit consideration of 9 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 53.72 165.84 231.69 347.96 436.79 + (Kelvin) 537.20 553.72 595.80 711.53 917.10 + 942.14 1022.76 1179.64 1192.38 1232.68 + 1350.88 1395.12 1440.66 1460.09 1494.62 + 1536.45 1623.10 1651.00 1746.42 1795.82 + 1889.18 1932.10 2032.68 2071.44 2121.88 + 2128.15 2217.47 2355.85 2408.47 3907.69 + 4376.99 4472.98 4507.87 4578.16 4579.49 + 4600.27 4606.56 + + Zero-point correction= 0.127309 (Hartree/Particle) + Thermal correction to Energy= 0.135366 + Thermal correction to Enthalpy= 0.136310 + Thermal correction to Gibbs Free Energy= 0.093802 + Sum of electronic and zero-point Energies= -669.617231 + Sum of electronic and thermal Energies= -669.609175 + Sum of electronic and thermal Enthalpies= -669.608231 + Sum of electronic and thermal Free Energies= -669.650738 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 84.943 29.301 89.465 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 40.360 + Rotational 0.889 2.981 28.681 + Vibrational 83.166 23.340 20.424 + Vibration 1 0.594 1.982 5.396 + Vibration 2 0.608 1.937 3.178 + Vibration 3 0.622 1.890 2.538 + Vibration 4 0.658 1.776 1.789 + Vibration 5 0.695 1.667 1.397 + Vibration 6 0.745 1.527 1.066 + Vibration 7 0.754 1.503 1.020 + Vibration 8 0.778 1.440 0.912 + Vibration 9 0.850 1.262 0.672 + Q Log10(Q) Ln(Q) + Total Bot 0.714503D-43 -43.145996 -99.347327 + Total V=0 0.258377D+16 15.412254 35.488026 + Vib (Bot) 0.318141D-56 -56.497380 -130.090025 + Vib (Bot) 1 0.554240D+01 0.743698 1.712427 + Vib (Bot) 2 0.177481D+01 0.249152 0.573693 + Vib (Bot) 3 0.125505D+01 0.098660 0.227173 + Vib (Bot) 4 0.810083D+00 -0.091471 -0.210619 + Vib (Bot) 5 0.625161D+00 -0.204008 -0.469746 + Vib (Bot) 6 0.486485D+00 -0.312931 -0.720550 + Vib (Bot) 7 0.468203D+00 -0.329566 -0.758853 + Vib (Bot) 8 0.425927D+00 -0.370665 -0.853488 + Vib (Bot) 9 0.333947D+00 -0.476323 -1.096774 + Vib (V=0) 0.115046D+03 2.060870 4.745328 + Vib (V=0) 1 0.606490D+01 0.782824 1.802519 + Vib (V=0) 2 0.234389D+01 0.369938 0.851814 + Vib (V=0) 3 0.185098D+01 0.267401 0.615714 + Vib (V=0) 4 0.145196D+01 0.161956 0.372917 + Vib (V=0) 5 0.130052D+01 0.114116 0.262761 + Vib (V=0) 6 0.119762D+01 0.078317 0.180332 + Vib (V=0) 7 0.118499D+01 0.073715 0.169736 + Vib (V=0) 8 0.115682D+01 0.063266 0.145676 + Vib (V=0) 9 0.110127D+01 0.041892 0.096460 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.542961D+08 7.734769 17.809963 + Rotational 0.413633D+06 5.616615 12.932735 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 1 0.000003257 0.000000974 0.000000705 + 2 6 0.000024340 0.000011892 -0.000004272 + 3 6 0.000013873 -0.000029863 0.000005090 + 4 6 -0.000017901 0.000015663 -0.000001625 + 5 6 0.000024792 0.000017518 0.000001942 + 6 6 -0.000013736 -0.000033145 0.000001313 + 7 6 -0.000021954 0.000015308 -0.000003252 + 8 1 -0.000000657 -0.000000370 0.000002818 + 9 1 -0.000004996 0.000004256 0.000002963 + 10 1 -0.000003827 -0.000000727 -0.000000681 + 11 1 0.000004321 -0.000003336 0.000000545 + 12 16 -0.000012153 0.000008555 -0.000004645 + 13 6 0.000004715 -0.000000323 -0.000008516 + 14 1 -0.000001550 0.000000492 0.000002311 + 15 1 -0.000000502 -0.000001794 0.000000665 + 16 1 0.000001979 -0.000005100 0.000004637 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000033145 RMS 0.000011078 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000020298 RMS 0.000005280 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00010 0.00271 0.01601 0.01719 0.01777 + Eigenvalues --- 0.02068 0.02339 0.02454 0.02568 0.02706 + Eigenvalues --- 0.02842 0.05574 0.05757 0.11402 0.11653 + Eigenvalues --- 0.12032 0.12185 0.12796 0.14286 0.14604 + Eigenvalues --- 0.16133 0.17131 0.18067 0.19391 0.19621 + Eigenvalues --- 0.21341 0.26445 0.27307 0.29243 0.32451 + Eigenvalues --- 0.33563 0.34147 0.34612 0.35704 0.35955 + Eigenvalues --- 0.36012 0.36142 0.41958 0.42629 0.47661 + Eigenvalues --- 0.47841 0.51322 + Angle between quadratic step and forces= 81.79 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00980851 RMS(Int)= 0.00010575 + Iteration 2 RMS(Cart)= 0.00010942 RMS(Int)= 0.00000001 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.54217 0.00000 0.00000 0.00001 0.00001 2.54218 + R2 2.63430 -0.00001 0.00000 -0.00029 -0.00029 2.63400 + R3 2.62698 0.00002 0.00000 0.00033 0.00033 2.62731 + R4 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 + R5 2.63499 0.00002 0.00000 0.00031 0.00031 2.63530 + R6 3.36989 -0.00001 0.00000 -0.00006 -0.00006 3.36983 + R7 2.62602 -0.00001 0.00000 -0.00032 -0.00032 2.62570 + R8 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 + R9 2.63737 0.00002 0.00000 0.00033 0.00033 2.63770 + R10 2.05185 0.00000 0.00000 0.00003 0.00003 2.05187 + R11 2.63691 -0.00001 0.00000 -0.00031 -0.00031 2.63660 + R12 2.84408 -0.00000 0.00000 -0.00002 -0.00002 2.84406 + R13 2.05199 0.00000 0.00000 -0.00002 -0.00002 2.05197 + R14 2.06985 0.00000 0.00000 0.00001 0.00001 2.06986 + R15 2.06471 0.00000 0.00000 0.00010 0.00010 2.06481 + R16 2.06475 -0.00000 0.00000 -0.00011 -0.00011 2.06464 + A1 2.09336 0.00000 0.00000 0.00001 0.00001 2.09337 + A2 2.10318 0.00000 0.00000 0.00008 0.00008 2.10326 + A3 2.08664 -0.00000 0.00000 -0.00009 -0.00009 2.08656 + A4 2.08245 -0.00000 0.00000 -0.00001 -0.00001 2.08244 + A5 2.13793 0.00001 0.00000 0.00017 0.00017 2.13810 + A6 2.06279 -0.00001 0.00000 -0.00015 -0.00015 2.06264 + A7 2.09510 0.00000 0.00000 -0.00000 -0.00000 2.09510 + A8 2.10164 0.00000 0.00000 -0.00003 -0.00003 2.10161 + A9 2.08644 -0.00000 0.00000 0.00003 0.00003 2.08647 + A10 2.11926 0.00000 0.00000 0.00002 0.00002 2.11928 + A11 2.07727 0.00000 0.00000 0.00006 0.00006 2.07733 + A12 2.08665 -0.00000 0.00000 -0.00008 -0.00008 2.08657 + A13 2.05533 -0.00000 0.00000 -0.00002 -0.00002 2.05531 + A14 2.11392 -0.00000 0.00000 -0.00067 -0.00067 2.11325 + A15 2.11375 0.00001 0.00000 0.00069 0.00069 2.11443 + A16 2.12085 0.00000 0.00000 0.00000 0.00000 2.12086 + A17 2.07610 -0.00000 0.00000 -0.00009 -0.00009 2.07601 + A18 2.08623 0.00000 0.00000 0.00009 0.00009 2.08632 + A19 1.69105 0.00000 0.00000 0.00003 0.00003 1.69108 + A20 1.93200 0.00000 0.00000 -0.00002 -0.00002 1.93198 + A21 1.94202 -0.00000 0.00000 -0.00006 -0.00006 1.94195 + A22 1.94202 -0.00000 0.00000 0.00009 0.00009 1.94211 + A23 1.87643 -0.00000 0.00000 -0.00046 -0.00046 1.87598 + A24 1.87634 -0.00000 0.00000 0.00041 0.00041 1.87674 + A25 1.89242 0.00000 0.00000 0.00005 0.00005 1.89246 + D1 -0.00127 0.00000 0.00000 -0.00006 -0.00006 -0.00133 + D2 -3.13955 0.00000 0.00000 0.00020 0.00020 -3.13935 + D3 3.13656 0.00000 0.00000 0.00001 0.00001 3.13656 + D4 -0.00173 0.00000 0.00000 0.00027 0.00027 -0.00146 + D5 -0.00200 0.00000 0.00000 0.00015 0.00015 -0.00185 + D6 3.13804 0.00000 0.00000 0.00005 0.00005 3.13809 + D7 -3.13986 -0.00000 0.00000 0.00008 0.00008 -3.13978 + D8 0.00018 -0.00000 0.00000 -0.00002 -0.00002 0.00016 + D9 0.00141 -0.00000 0.00000 -0.00006 -0.00006 0.00134 + D10 -3.13657 -0.00000 0.00000 -0.00014 -0.00014 -3.13671 + D11 3.13984 -0.00000 0.00000 -0.00032 -0.00032 3.13952 + D12 0.00186 -0.00000 0.00000 -0.00039 -0.00039 0.00147 + D13 -0.00154 -0.00000 0.00000 -0.00183 -0.00183 -0.00337 + D14 -3.13986 -0.00000 0.00000 -0.00157 -0.00157 -3.14143 + D15 0.00171 0.00000 0.00000 0.00011 0.00011 0.00182 + D16 -3.13818 0.00000 0.00000 0.00003 0.00003 -3.13816 + D17 3.13972 0.00000 0.00000 0.00018 0.00018 3.13990 + D18 -0.00017 0.00000 0.00000 0.00010 0.00010 -0.00007 + D19 -0.00482 -0.00000 0.00000 -0.00002 -0.00002 -0.00485 + D20 3.11622 0.00000 0.00000 -0.00007 -0.00007 3.11615 + D21 3.13506 0.00000 0.00000 0.00006 0.00006 3.13512 + D22 -0.02709 0.00000 0.00000 0.00001 0.00001 -0.02707 + D23 0.00497 -0.00000 0.00000 -0.00011 -0.00011 0.00486 + D24 -3.13506 -0.00000 0.00000 -0.00001 -0.00001 -3.13506 + D25 -3.11607 -0.00000 0.00000 -0.00004 -0.00004 -3.11611 + D26 0.02709 -0.00000 0.00000 0.00006 0.00006 0.02714 + D27 -1.56554 0.00000 0.00000 0.02699 0.02699 -1.53855 + D28 0.51990 0.00000 0.00000 0.02636 0.02636 0.54626 + D29 2.63232 0.00000 0.00000 0.02643 0.02643 2.65876 + D30 1.55481 0.00000 0.00000 0.02693 0.02693 1.58174 + D31 -2.64294 0.00000 0.00000 0.02630 0.02630 -2.61664 + D32 -0.53051 0.00000 0.00000 0.02638 0.02638 -0.50414 + Item Value Threshold Converged? + Maximum Force 0.000020 0.000450 YES + RMS Force 0.000005 0.000300 YES + Maximum Displacement 0.047156 0.001800 NO + RMS Displacement 0.009809 0.001200 NO + Predicted change in Energy=-2.098389D-07 + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,12) 1.3453 -DE/DX = 0.0 ! + ! R2 R(2,3) 1.3939 -DE/DX = 0.0 ! + ! R3 R(2,7) 1.3903 -DE/DX = 0.0 ! + ! R4 R(2,8) 1.085 -DE/DX = 0.0 ! + ! R5 R(3,4) 1.3945 -DE/DX = 0.0 ! + ! R6 R(3,12) 1.7832 -DE/DX = 0.0 ! + ! R7 R(4,5) 1.3895 -DE/DX = 0.0 ! + ! R8 R(4,9) 1.0853 -DE/DX = 0.0 ! + ! R9 R(5,6) 1.3958 -DE/DX = 0.0 ! + ! R10 R(5,10) 1.0858 -DE/DX = 0.0 ! + ! R11 R(6,7) 1.3952 -DE/DX = 0.0 ! + ! R12 R(6,13) 1.505 -DE/DX = 0.0 ! + ! R13 R(7,11) 1.0859 -DE/DX = 0.0 ! + ! R14 R(13,14) 1.0953 -DE/DX = 0.0 ! + ! R15 R(13,15) 1.0926 -DE/DX = 0.0 ! + ! R16 R(13,16) 1.0926 -DE/DX = 0.0 ! + ! A1 A(3,2,7) 119.9411 -DE/DX = 0.0 ! + ! A2 A(3,2,8) 120.5077 -DE/DX = 0.0 ! + ! A3 A(7,2,8) 119.5508 -DE/DX = 0.0 ! + ! A4 A(2,3,4) 119.315 -DE/DX = 0.0 ! + ! A5 A(2,3,12) 122.5041 -DE/DX = 0.0 ! + ! A6 A(4,3,12) 118.1806 -DE/DX = 0.0 ! + ! A7 A(3,4,5) 120.0404 -DE/DX = 0.0 ! + ! A8 A(3,4,9) 120.4135 -DE/DX = 0.0 ! + ! A9 A(5,4,9) 119.5457 -DE/DX = 0.0 ! + ! A10 A(4,5,6) 121.426 -DE/DX = 0.0 ! + ! A11 A(4,5,10) 119.0224 -DE/DX = 0.0 ! + ! A12 A(6,5,10) 119.5515 -DE/DX = 0.0 ! + ! A13 A(5,6,7) 117.7607 -DE/DX = 0.0 ! + ! A14 A(5,6,13) 121.0804 -DE/DX = 0.0 ! + ! A15 A(7,6,13) 121.1482 -DE/DX = 0.0 ! + ! A16 A(2,7,6) 121.5161 -DE/DX = 0.0 ! + ! A17 A(2,7,11) 118.9465 -DE/DX = 0.0 ! + ! A18 A(6,7,11) 119.5373 -DE/DX = 0.0 ! + ! A19 A(1,12,3) 96.8917 -DE/DX = 0.0 ! + ! A20 A(6,13,14) 110.6944 -DE/DX = 0.0 ! + ! A21 A(6,13,15) 111.2656 -DE/DX = 0.0 ! + ! A22 A(6,13,16) 111.2744 -DE/DX = 0.0 ! + ! A23 A(14,13,15) 107.4855 -DE/DX = 0.0 ! + ! A24 A(14,13,16) 107.5295 -DE/DX = 0.0 ! + ! A25 A(15,13,16) 108.4301 -DE/DX = 0.0 ! + ! D1 D(7,2,3,4) -0.0763 -DE/DX = 0.0 ! + ! D2 D(7,2,3,12) -179.8715 -DE/DX = 0.0 ! + ! D3 D(8,2,3,4) 179.7117 -DE/DX = 0.0 ! + ! D4 D(8,2,3,12) -0.0836 -DE/DX = 0.0 ! + ! D5 D(3,2,7,6) -0.1059 -DE/DX = 0.0 ! + ! D6 D(3,2,7,11) 179.7993 -DE/DX = 0.0 ! + ! D7 D(8,2,7,6) -179.8959 -DE/DX = 0.0 ! + ! D8 D(8,2,7,11) 0.0094 -DE/DX = 0.0 ! + ! D9 D(2,3,4,5) 0.0771 -DE/DX = 0.0 ! + ! D10 D(2,3,4,9) -179.7201 -DE/DX = 0.0 ! + ! D11 D(12,3,4,5) 179.8812 -DE/DX = 0.0 ! + ! D12 D(12,3,4,9) 0.0841 -DE/DX = 0.0 ! + ! D13 D(2,3,12,1) -0.1933 -DE/DX = 0.0 ! + ! D14 D(4,3,12,1) -179.9908 -DE/DX = 0.0 ! + ! D15 D(3,4,5,6) 0.1042 -DE/DX = 0.0 ! + ! D16 D(3,4,5,10) -179.8031 -DE/DX = 0.0 ! + ! D17 D(9,4,5,6) 179.9031 -DE/DX = 0.0 ! + ! D18 D(9,4,5,10) -0.0042 -DE/DX = 0.0 ! + ! D19 D(4,5,6,7) -0.2777 -DE/DX = 0.0 ! + ! D20 D(4,5,6,13) 178.542 -DE/DX = 0.0 ! + ! D21 D(10,5,6,7) 179.6292 -DE/DX = 0.0 ! + ! D22 D(10,5,6,13) -1.5511 -DE/DX = 0.0 ! + ! D23 D(5,6,7,2) 0.2787 -DE/DX = 0.0 ! + ! D24 D(5,6,7,11) -179.626 -DE/DX = 0.0 ! + ! D25 D(13,6,7,2) -178.5401 -DE/DX = 0.0 ! + ! D26 D(13,6,7,11) 1.5552 -DE/DX = 0.0 ! + ! D27 D(5,6,13,14) -88.1526 -DE/DX = 0.0 ! + ! D28 D(5,6,13,15) 31.2982 -DE/DX = 0.0 ! + ! D29 D(5,6,13,16) 152.3355 -DE/DX = 0.0 ! + ! D30 D(7,6,13,14) 90.627 -DE/DX = 0.0 ! + ! D31 D(7,6,13,15) -149.9222 -DE/DX = 0.0 ! + ! D32 D(7,6,13,16) -28.8848 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.895286D+00 0.227559D+01 0.759055D+01 + x -0.731487D+00 -0.185925D+01 -0.620180D+01 + y -0.516175D+00 -0.131199D+01 -0.437632D+01 + z 0.522697D-02 0.132856D-01 0.443161D-01 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.141059D+03 0.209027D+02 0.232574D+02 + aniso 0.842909D+02 0.124906D+02 0.138977D+02 + xx 0.187273D+03 0.277510D+02 0.308772D+02 + yx -0.158289D+01 -0.234560D+00 -0.260984D+00 + yy 0.145523D+03 0.215643D+02 0.239935D+02 + zx 0.190178D+01 0.281814D+00 0.313561D+00 + zy -0.411303D+00 -0.609488D-01 -0.678147D-01 + zz 0.903798D+02 0.133929D+02 0.149016D+02 + + ---------------------------------------------------------------------- + + + 1 3.20737070 -4.05290278 -3.28357967 + 6 1.33728646 -1.70108523 0.83607424 + 6 0.73153495 -0.77371565 -1.55402278 + 6 -0.82804604 1.34010219 -1.76055587 + 6 -1.75958661 2.50283238 0.40190901 + 6 -1.16723574 1.60467088 2.80984675 + 6 0.38980289 -0.51657234 2.98089220 + 1 2.54050502 -3.34884855 1.03886156 + 1 -1.32830929 2.08507434 -3.60464027 + 1 -2.97626837 4.14319471 0.20450661 + 1 0.87587524 -1.26823397 4.82735297 + 16 1.87004697 -2.19513483 -4.38942213 + 6 -2.13340835 2.91037895 5.14446578 + 1 -0.80638388 4.37155142 5.76755968 + 1 -3.94850949 3.82912584 4.79187397 + 1 -2.36820994 1.57848695 6.70463481 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.895286D+00 0.227559D+01 0.759055D+01 + x 0.000000D+00 0.000000D+00 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0000465,-0.00000471,0.00000032,0.00000852,0.00000155,-0.00000049,-0.00 + 000231,0.00000050,0.00000179,-0.00000067,-0.00000198,0.00000510,-0.000 + 00464\\\@ + + + ABALONE: AN EXPRESSION OF DISBELIEF. + Job cpu time: 0 days 0 hours 36 minutes 2.0 seconds. + Elapsed time: 0 days 0 hours 1 minutes 31.4 seconds. + File lengths (MBytes): RWF= 752 Int= 0 D2E= 0 Chk= 24 Scr= 16 + Normal termination of Gaussian 16 at Fri Mar 8 12:26:10 2019. diff --git a/goodvibes/media.py b/goodvibes/media.py new file mode 100644 index 0000000..ca73d06 --- /dev/null +++ b/goodvibes/media.py @@ -0,0 +1,74 @@ +# solvent name, molecular weight, density (at 20 C) +solvents={ +"meco2h":(60.052,1.0446), +"aceticacid":(60.052,1.0446), +"acetone":(58.079,0.7845), +"mecn":(41.052,0.7857), +"acetonitrile":(41.052,0.7857), +"benzene":(78.11,0.8765), +"1buoh":(74.12,0.8095), +"1butanol":(74.12,0.8095), +"2buoh":(74.12,0.8063), +"2butanol":(74.12,0.8063), +"2butanone":(72.11,0.7999), +"tbuoh":(74.12,0.7887), +"tbutylalcohol":(74.12,0.7887), +"ccl4":(153.82,1.594), +"carbontetrachloride":(153.82,1.594), +"phcl":(112.56,1.1058), +"chlorobenzene":(112.56,1.1058), +"chcl3":(119.38,1.4788), +"chloroform":(119.38,1.4788), +"cyclohexane":(84.16,0.7739), +"12dce":(98.96,1.245), +"12dichloroethane":(98.96,1.245), +"diethyleneglycol":(106.12,1.1197), +"et2o":(74.12,0.713), +"diethylether":(74.12,0.713), +"diglyme":(134.17,0.943), +"dme":(90.12,0.8637), +"12dimethoxyethane":(90.12,0.8637), +"dmf":(73.09,0.9445), +"dimethylformamide":(73.09,0.9445), +"dmso":(78.13,1.092), +"dimethylsulfoxide":(78.13,1.092), +"14dioxane":(88.11,1.033), +"etoh":(46.07,0.789), +"ethanol":(46.07,0.789), +"etoac":(88.11,0.895), +"acoet":(88.11,0.895), +"ethylacetate":(88.11,0.895), +"ethyleneglycol":(62.07,1.115), +"glycerin":(92.09,1.261), +"hmpa":(179.20,1.03), +"hexamethylphosphoramide":(179.20,1.03), +"hmpt":(163.20,0.898), +"hexamethylphosphoroustriamide":(163.20,0.898), +"hexane":(86.18,0.659), +"meoh":(32.04,0.791), +"methanol":(32.04,0.791), +"mtbe":(88.15,0.741), +"methyltbutylether":(88.15,0.741), +"ch2cl2":(84.93,1.326), +"methylenechloride":(84.93,1.326), +"dcm":(84.93,1.326), +"dichloromethane":(84.93,1.326), +"nmp":(99.13,1.033), +"nmethyl2pyrrolidinone":(99.13,1.033), +"meno2":(61.04,1.382), +"nitromethane":(61.04,1.382), +"pentane":(72.15,0.626), +"1propanol":(60.10,0.803), +"2propanol":(60.10,0.785), +"pyridine":(79.10,0.982), +"thf":(72.106,0.8833), +"tetrahydrofuran":(72.106,0.8833), +"toluene":(92.14,0.867), +"et3n":(101.19,0.728), +"triethylamine":(101.19,0.728), +"h2o":(18.02,0.998), +"water":(18.02,0.998), +"oxylene":(106.17,0.897), +"mxylene":(106.17,0.868), +"pxylene":(106.17,0.861) +} diff --git a/goodvibes/share/symmetry.c b/goodvibes/share/symmetry.c new file mode 100644 index 0000000..626a496 --- /dev/null +++ b/goodvibes/share/symmetry.c @@ -0,0 +1,1710 @@ +/* + * Brute force symmetry analyzer. + * This is actually C++ program, masquerading as a C one! + * + * (C) 1996, 2003 S. Patchkovskii, Serguei.Patchkovskii@sympatico.ca + * + * This program is free software; you can redistribute it and/or modify + * it under the terms of the GNU General Public License as published by + * the Free Software Foundation; either version 2 of the License, or + * (at your option) any later version. + * + * This program is distributed in the hope that it will be useful, + * but WITHOUT ANY WARRANTY; without even the implied warranty of + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + * GNU General Public License for more details. + * + * You should have received a copy of the GNU General Public License + * along with this program; if not, write to the Free Software + * Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA. + * + * $Log: symmetry.c,v $ + * Revision 1.16 2003/04/04 13:05:03 patchkov + * Revision 1.15 2000/01/25 16:47:17 patchkov + * Revision 1.14 2000/01/25 16:39:08 patchkov + * Revision 1.13 1996/05/24 12:32:08 ps + * Revision 1.12 1996/05/23 16:10:47 ps + * First reasonably stable version. + * + */ +#include +#include +#include +#include + +#ifndef M_PI +#define M_PI 3.1415926535897932384626433832795028841971694 +#endif + +#define DIMENSION 3 +#define MAXPARAM 7 + +typedef struct { + int type ; + double x[ DIMENSION ] ; +} ATOM ; + +/* + * All specific structures should have corresponding elements in the + * same position generic structure does. + * + * Planes are characterized by the surface normal direction + * (taken in the direction *from* the coordinate origin) + * and distance from the coordinate origin to the plane + * in the direction of the surface normal. + * + * Inversion is characterized by location of the inversion center. + * + * Rotation is characterized by a vector (distance+direction) from the origin + * to the rotation axis, axis direction and rotation order. Rotations + * are in the clockwise direction looking opposite to the direction + * of the axis. Note that this definition of the rotation axis + * is *not* unique, since an arbitrary multiple of the axis direction + * can be added to the position vector without changing actual operation. + * + * Mirror rotation is defined by the same parameters as normal rotation, + * but the origin is now unambiguous since it defines the position of the + * plane associated with the axis. + * + */ + +char *pgroup; + +typedef struct _SYMMETRY_ELEMENT_ { + void (*transform_atom)( struct _SYMMETRY_ELEMENT_ *el, ATOM *from, ATOM *to ) ; + int * transform ; /* Correspondence table for the transformation */ + int order ; /* Applying transformation this many times is identity */ + int nparam ; /* 4 for inversion and planes, 7 for axes */ + double maxdev ; /* Larges error associated with the element */ + double distance ; + double normal[ DIMENSION ] ; + double direction[ DIMENSION ] ; +} SYMMETRY_ELEMENT ; + +typedef struct { + char * group_name ; /* Canonical group name */ + char * symmetry_code ; /* Group symmetry code */ + int (*check)( void ) ; /* Additional verification routine, not used */ +} POINT_GROUP ; + +double ToleranceSame = 1e-3 ; +double TolerancePrimary = 5e-2 ; +double ToleranceFinal = 0.1 ; //edited this value from 1e-4 +double MaxOptStep = 5e-1 ; +double MinOptStep = 1e-7 ; +double GradientStep = 1e-7 ; +double OptChangeThreshold = 1e-10 ; +double CenterOfSomething[ DIMENSION ] ; +double * DistanceFromCenter = NULL ; +int verbose = 0 ; +int MaxOptCycles = 200 ; +int OptChangeHits = 5 ; +int MaxAxisOrder = 20 ; +int AtomsCount = 0 ; +ATOM * Atoms = NULL ; +int PlanesCount = 0 ; +SYMMETRY_ELEMENT ** Planes = NULL ; +SYMMETRY_ELEMENT * MolecularPlane = NULL ; +int InversionCentersCount = 0 ; +SYMMETRY_ELEMENT ** InversionCenters = NULL ; +int NormalAxesCount = 0 ; +SYMMETRY_ELEMENT ** NormalAxes = NULL ; +int ImproperAxesCount = 0 ; +SYMMETRY_ELEMENT ** ImproperAxes = NULL ; +int * NormalAxesCounts = NULL ; +int * ImproperAxesCounts = NULL ; +int BadOptimization = 0 ; +char * SymmetryCode = "" ; +/* + * Statistics + */ +long StatTotal = 0 ; +long StatEarly = 0 ; +long StatPairs = 0 ; +long StatDups = 0 ; +long StatOrder = 0 ; +long StatOpt = 0 ; +long StatAccept = 0 ; + +/* + * Point groups I know about + */ +int true(void){ return 1 ; } +POINT_GROUP PointGroups[] = { + { "C1", "", true }, + { "Cs", "(sigma) ", true }, + { "Ci", "(i) ", true }, + { "C2", "(C2) ", true }, + { "C3", "(C3) ", true }, + { "C4", "(C4) (C2) ", true }, + { "C5", "(C5) ", true }, + { "C6", "(C6) (C3) (C2) ", true }, + { "C7", "(C7) ", true }, + { "C8", "(C8) (C4) (C2) ", true }, + { "D2", "3*(C2) ", true }, + { "D3", "(C3) 3*(C2) ", true }, + { "D4", "(C4) 5*(C2) ", true }, + { "D5", "(C5) 5*(C2) ", true }, + { "D6", "(C6) (C3) 7*(C2) ", true }, + { "D7", "(C7) 7*(C2) ", true }, + { "D8", "(C8) (C4) 9*(C2) ", true }, + { "C2v", "(C2) 2*(sigma) ", true }, + { "C3v", "(C3) 3*(sigma) ", true }, + { "C4v", "(C4) (C2) 4*(sigma) ", true }, + { "C5v", "(C5) 5*(sigma) ", true }, + { "C6v", "(C6) (C3) (C2) 6*(sigma) ", true }, + { "C7v", "(C7) 7*(sigma) ", true }, + { "C8v", "(C8) (C4) (C2) 8*(sigma) ", true }, + { "C2h", "(i) (C2) (sigma) ", true }, + { "C3h", "(C3) (S3) (sigma) ", true }, + { "C4h", "(i) (C4) (C2) (S4) (sigma) ", true }, + { "C5h", "(C5) (S5) (sigma) ", true }, + { "C6h", "(i) (C6) (C3) (C2) (S6) (S3) (sigma) ", true }, + { "C7h", "(C7) (S7) (sigma) ", true }, + { "C8h", "(i) (C8) (C4) (C2) (S8) (S4) (sigma) ", true }, + { "D2h", "(i) 3*(C2) 3*(sigma) ", true }, + { "D3h", "(C3) 3*(C2) (S3) 4*(sigma) ", true }, + { "D4h", "(i) (C4) 5*(C2) (S4) 5*(sigma) ", true }, + { "D5h", "(C5) 5*(C2) (S5) 6*(sigma) ", true }, + { "D6h", "(i) (C6) (C3) 7*(C2) (S6) (S3) 7*(sigma) ", true }, + { "D7h", "(C7) 7*(C2) (S7) 8*(sigma) ", true }, + { "D8h", "(i) (C8) (C4) 9*(C2) (S8) (S4) 9*(sigma) ", true }, + { "D2d", "3*(C2) (S4) 2*(sigma) ", true }, + { "D3d", "(i) (C3) 3*(C2) (S6) 3*(sigma) ", true }, + { "D4d", "(C4) 5*(C2) (S8) 4*(sigma) ", true }, + { "D5d", "(i) (C5) 5*(C2) (S10) 5*(sigma) ", true }, + { "D6d", "(C6) (C3) 7*(C2) (S12) (S4) 6*(sigma) ", true }, + { "D7d", "(i) (C7) 7*(C2) (S14) 7*(sigma) ", true }, + { "D8d", "(C8) (C4) 9*(C2) (S16) 8*(sigma) ", true }, + { "S4", "(C2) (S4) ", true }, + { "S6", "(i) (C3) (S6) ", true }, + { "S8", "(C4) (C2) (S8) ", true }, + { "T", "4*(C3) 3*(C2) ", true }, + { "Th", "(i) 4*(C3) 3*(C2) 4*(S6) 3*(sigma) ", true }, + { "Td", "4*(C3) 3*(C2) 3*(S4) 6*(sigma) ", true }, + { "O", "3*(C4) 4*(C3) 9*(C2) ", true }, + { "Oh", "(i) 3*(C4) 4*(C3) 9*(C2) 4*(S6) 3*(S4) 9*(sigma) ", true }, + { "Cinfv", "(Cinf) (sigma) ", true }, + { "Dinfh", "(i) (Cinf) (C2) 2*(sigma) ", true }, + { "I", "6*(C5) 10*(C3) 15*(C2) ", true }, + { "Ih", "(i) 6*(C5) 10*(C3) 15*(C2) 6*(S10) 10*(S6) 15*(sigma) ", true }, + { "Kh", "(i) (Cinf) (sigma) ", true }, +} ; +#define PointGroupsCount (sizeof(PointGroups)/sizeof(POINT_GROUP)) +char * PointGroupRejectionReason = NULL ; + +/* + * Generic functions + */ + +double +pow2( double x ) +{ + return x * x ; +} + +int +establish_pairs( SYMMETRY_ELEMENT *elem ) +{ + int i, j, k, best_j ; + char * atom_used = calloc( AtomsCount, 1 ) ; + double distance, best_distance ; + ATOM symmetric ; + + if( atom_used == NULL ){ + fprintf( stderr, "Out of memory for tagging array in establish_pairs()\n" ) ; + exit( EXIT_FAILURE ) ; + } + for( i = 0 ; i < AtomsCount ; i++ ){ + if( elem->transform[i] >= AtomsCount ){ /* No symmetric atom yet */ + if( verbose > 2 ) printf( " looking for a pair for %d\n", i ) ; + elem->transform_atom( elem, Atoms+i, &symmetric ) ; + if( verbose > 2 ) printf( " new coordinates are: (%g,%g,%g)\n", + symmetric.x[0], symmetric.x[1], symmetric.x[2] ) ; + best_j = i ; + best_distance = 2*TolerancePrimary ;/* Performance value we'll reject */ + for( j = 0 ; j < AtomsCount ; j++ ){ + if( Atoms[j].type != symmetric.type || atom_used[j] ) + continue ; + for( k = 0, distance = 0 ; k < DIMENSION ; k++ ){ + distance += pow2( symmetric.x[k] - Atoms[j].x[k] ) ; + } + distance = sqrt( distance ) ; + if( verbose > 2 ) printf( " distance to %d is %g\n", j, distance ) ; + if( distance < best_distance ){ + best_j = j ; + best_distance = distance ; + } + } + if( best_distance > TolerancePrimary ){ /* Too bad, there is no symmetric atom */ + if( verbose > 0 ) + printf( " no pair for atom %d - best was %d with err = %g\n", i, best_j, best_distance ) ; + free( atom_used ) ; + return -1 ; + } + elem->transform[i] = best_j ; + atom_used[best_j] = 1 ; + if( verbose > 1 ) printf( " atom %d transforms to the atom %d, err = %g\n", i, best_j, best_distance ) ; + } + } + free( atom_used ) ; + return 0 ; +} + +int +check_transform_order( SYMMETRY_ELEMENT *elem ) +{ + int i, j, k ; + void rotate_reflect_atom( SYMMETRY_ELEMENT *, ATOM *, ATOM *) ; + + for( i = 0 ; i < AtomsCount ; i++ ){ + if( elem->transform[i] == i ) /* Identity transform is Ok for any order */ + continue ; + if( elem->transform_atom == rotate_reflect_atom ){ + j = elem->transform[i] ; + if( elem->transform[j] == i ) + continue ; /* Second-order transform is Ok for improper axis */ + } + for( j = elem->order - 1, k = elem->transform[i] ; j > 0 ; j--, k = elem->transform[k] ){ + if( k == i ){ + if( verbose > 0 ) printf( " transform looped %d steps too early from atom %d\n", j, i ) ; + return -1 ; + } + } + if( k != i && elem->transform_atom == rotate_reflect_atom ){ + /* For improper axes, the complete loop may also take twice the order */ + for( j = elem->order ; j > 0 ; j--, k = elem->transform[k] ){ + if( k == i ){ + if( verbose > 0 ) printf( " (improper) transform looped %d steps too early from atom %d\n", j, i ) ; + return -1 ; + } + } + } + if( k != i ){ + if( verbose > 0 ) printf( " transform failed to loop after %d steps from atom %d\n", elem->order, i ) ; + return -1 ; + } + } + return 0 ; +} + +int +same_transform( SYMMETRY_ELEMENT *a, SYMMETRY_ELEMENT *b ) +{ + int i, j ; + int code ; + + if( ( a->order != b->order ) || ( a->nparam != b->nparam ) || ( a->transform_atom != b->transform_atom ) ) + return 0 ; + for( i = 0, code = 1 ; i < AtomsCount ; i++ ){ + if( a->transform[i] != b->transform[i] ){ + code = 0 ; + break ; + } + } + if( code == 0 && a->order > 2 ){ /* b can also be a reverse transformation for a */ + for( i = 0 ; i < AtomsCount ; i++ ){ + j = a->transform[i] ; + if( b->transform[j] != i ) + return 0 ; + } + return 1 ; + } + return code ; +} + +SYMMETRY_ELEMENT * +alloc_symmetry_element( void ) +{ + SYMMETRY_ELEMENT * elem = calloc( 1, sizeof( SYMMETRY_ELEMENT ) ) ; + int i ; + + if( elem == NULL ){ + fprintf( stderr, "Out of memory allocating symmetry element\n" ) ; + exit( EXIT_FAILURE ) ; + } + elem->transform = calloc( AtomsCount, sizeof( int ) ) ; + if( elem->transform == NULL ){ + fprintf( stderr, "Out of memory allocating transform table for symmetry element\n" ) ; + exit( EXIT_FAILURE ) ; + } + for( i = 0 ; i < AtomsCount ; i++ ){ + elem->transform[i] = AtomsCount + 1 ; /* An impossible value */ + } + return elem ; +} + +void +destroy_symmetry_element( SYMMETRY_ELEMENT *elem ) +{ + if( elem != NULL ){ + if( elem->transform != NULL ) + free( elem->transform ) ; + free( elem ) ; + } +} + +int +check_transform_quality( SYMMETRY_ELEMENT *elem ) +{ + int i, j, k ; + ATOM symmetric ; + double r, max_r ; + + for( i = 0, max_r = 0 ; i < AtomsCount ; i++ ){ + j = elem->transform[i] ; + elem->transform_atom( elem, Atoms + i, &symmetric ) ; + for( k = 0, r = 0 ; k < DIMENSION ; k++ ){ + r += pow2( symmetric.x[k] - Atoms[j].x[k] ) ; + } + r = sqrt( r ) ; + if( r > ToleranceFinal ){ + if( verbose > 0 ) printf( " distance to symmetric atom (%g) is too big for %d\n", r, i ) ; + return -1 ; + } + if( r > max_r ) max_r = r ; + } + elem->maxdev = max_r ; + return 0 ; +} + +double +eval_optimization_target_function( SYMMETRY_ELEMENT *elem, int *finish ) +{ + int i, j, k ; + ATOM symmetric ; + double target, r, maxr ; + + if( elem->nparam >= 4 ){ + for( k = 0, r = 0 ; k < DIMENSION ; k++ ){ + r += elem->normal[k]*elem->normal[k] ; + } + r = sqrt( r ) ; + if( r < ToleranceSame ){ + fprintf( stderr, "Normal collapced!\n" ) ; + exit( EXIT_FAILURE ) ; + } + for( k = 0 ; k < DIMENSION ; k++ ){ + elem->normal[k] /= r ; + } + if( elem->distance < 0 ){ + elem->distance = -elem->distance ; + for( k = 0 ; k < DIMENSION ; k++ ){ + elem->normal[k] = -elem->normal[k] ; + } + } + } + if( elem->nparam >= 7 ){ + for( k = 0, r = 0 ; k < DIMENSION ; k++ ){ + r += elem->direction[k]*elem->direction[k] ; + } + r = sqrt( r ) ; + if( r < ToleranceSame ){ + fprintf( stderr, "Direction collapced!\n" ) ; + exit( EXIT_FAILURE ) ; + } + for( k = 0 ; k < DIMENSION ; k++ ){ + elem->direction[k] /= r ; + } + } + for( i = 0, target = maxr = 0 ; i < AtomsCount ; i++ ){ + elem->transform_atom( elem, Atoms + i, &symmetric ) ; + j = elem->transform[i] ; + for( k = 0, r = 0 ; k < DIMENSION ; k++ ){ + r += pow2( Atoms[j].x[k] - symmetric.x[k] ) ; + } + if( r > maxr ) maxr = r ; + target += r ; + } + if( finish != NULL ){ + *finish = 0 ; + if( sqrt( maxr ) < ToleranceFinal ) + *finish = 1 ; + } + return target ; +} + +void +get_params( SYMMETRY_ELEMENT *elem, double values[] ) +{ + memcpy( values, &elem->distance, elem->nparam * sizeof( double ) ) ; +} + +void +set_params( SYMMETRY_ELEMENT *elem, double values[] ) +{ + memcpy( &elem->distance, values, elem->nparam * sizeof( double ) ) ; +} + +void +optimize_transformation_params( SYMMETRY_ELEMENT *elem ) +{ + double values[ MAXPARAM ] ; + double grad [ MAXPARAM ] ; + double force [ MAXPARAM ] ; + double step [ MAXPARAM ] ; + double f, fold, fnew, fnew2, fdn, fup, snorm ; + double a, b, x ; + int vars = elem->nparam ; + int cycle = 0 ; + int i, finish ; + int hits = 0 ; + + if( vars > MAXPARAM ){ + fprintf( stderr, "Catastrophe in optimize_transformation_params()!\n" ) ; + exit( EXIT_FAILURE ) ; + } + f = 0 ; + do { + fold = f ; + f = eval_optimization_target_function( elem, &finish ) ; + /* Evaluate function, gradient and diagonal force constants */ + if( verbose > 1 ) printf( " function value = %g\n", f ) ; + if( finish ){ + if( verbose > 1 ) printf( " function value is small enough\n" ) ; + break ; + } + if( cycle > 0 ){ + if( fabs( f-fold ) > OptChangeThreshold ) + hits = 0 ; + else hits++ ; + if( hits >= OptChangeHits ){ + if( verbose > 1 ) printf( " no progress is made, stop optimization\n" ) ; + break ; + } + } + get_params( elem, values ) ; + for( i = 0 ; i < vars ; i++ ){ + values[i] -= GradientStep ; + set_params( elem, values ) ; + fdn = eval_optimization_target_function( elem, NULL ) ; + values[i] += 2*GradientStep ; + set_params( elem, values ) ; + fup = eval_optimization_target_function( elem, NULL ) ; + values[i] -= GradientStep ; + grad[i] = ( fup - fdn ) / ( 2 * GradientStep ) ; + force[i] = ( fup + fdn - 2*f ) / ( GradientStep * GradientStep ) ; + if( verbose > 1 ) printf( " i = %d, grad = %12.6e, force = %12.6e\n", i, grad[i], force[i] ) ; + } + /* Do a quasy-Newton step */ + for( i = 0, snorm = 0 ; i < vars ; i++ ){ + if( force[i] < 0 ) force[i] = -force[i] ; + if( force[i] < 1e-3 ) force[i] = 1e-3 ; + if( force[i] > 1e3 ) force[i] = 1e3 ; + step[i] = - grad[i]/force[i] ; + snorm += step[i] * step[i] ; + } + snorm = sqrt( snorm ) ; + if( snorm > MaxOptStep ){ /* Renormalize step */ + for( i = 0 ; i < vars ; i++ ) + step[i] *= MaxOptStep/snorm ; + snorm = MaxOptStep ; + } + do { + for( i = 0 ; i < vars ; i++ ){ + values[i] += step[i] ; + } + set_params( elem, values ) ; + fnew = eval_optimization_target_function( elem, NULL ) ; + if( fnew < f ) + break ; + for( i = 0 ; i < vars ; i++ ){ + values[i] -= step[i] ; + step [i] /= 2 ; + } + set_params( elem, values ) ; + snorm /= 2 ; + } while( snorm > MinOptStep ) ; + if( (snorm > MinOptStep) && (snorm < MaxOptStep / 2) ){ /* try to do quadratic interpolation */ + for( i = 0 ; i < vars ; i++ ) + values[i] += step[i] ; + set_params( elem, values ) ; + fnew2 = eval_optimization_target_function( elem, NULL ) ; + if( verbose > 1 ) printf( " interpolation base points: %g, %g, %g\n", f, fnew, fnew2 ) ; + for( i = 0 ; i < vars ; i++ ) + values[i] -= 2*step[i] ; + a = ( 4*f - fnew2 - 3*fnew ) / 2 ; + b = ( f + fnew2 - 2*fnew ) / 2 ; + if( verbose > 1 ) printf( " linear interpolation coefficients %g, %g\n", a, b ) ; + if( b > 0 ){ + x = -a/(2*b) ; + if( x > 0.2 && x < 1.8 ){ + if( verbose > 1 ) printf( " interpolated: %g\n", x ) ; + for( i = 0 ; i < vars ; i++ ) + values[i] += x*step[i] ; + } + else b = 0 ; + } + if( b <= 0 ){ + if( fnew2 < fnew ){ + for( i = 0 ; i < vars ; i++ ) + values[i] += 2*step[i] ; + } + else { + for( i = 0 ; i < vars ; i++ ) + values[i] += step[i] ; + } + } + set_params( elem, values ) ; + } + } while( snorm > MinOptStep && ++cycle < MaxOptCycles ) ; + f = eval_optimization_target_function( elem, NULL ) ; + if( cycle >= MaxOptCycles ) BadOptimization = 1 ; + if( verbose > 0 ) { + if( cycle >= MaxOptCycles ) + printf( " maximum number of optimization cycles made\n" ) ; + printf( " optimization completed after %d cycles with f = %g\n", cycle, f ) ; + } +} + +int +refine_symmetry_element( SYMMETRY_ELEMENT *elem, int build_table ) +{ + int i ; + + + if( build_table && (establish_pairs( elem ) < 0) ){ + StatPairs++ ; + if( verbose > 0 ) printf( " no transformation correspondence table can be constructed\n" ) ; + return -1 ; + } + for( i = 0 ; i < PlanesCount ; i++ ){ + if( same_transform( Planes[i], elem ) ){ + StatDups++ ; + if( verbose > 0 ) printf( " transformation is identical to plane %d\n", i ) ; + return -1 ; + } + } + for( i = 0 ; i < InversionCentersCount ; i++ ){ + if( same_transform( InversionCenters[i], elem ) ){ + StatDups++ ; + if( verbose > 0 ) printf( " transformation is identical to inversion center %d\n", i ) ; + return -1 ; + } + } + for( i = 0 ; i < NormalAxesCount ; i++ ){ + if( same_transform( NormalAxes[i], elem ) ){ + StatDups++ ; + if( verbose > 0 ) printf( " transformation is identical to normal axis %d\n", i ) ; + return -1 ; + } + } + for( i = 0 ; i < ImproperAxesCount ; i++ ){ + if( same_transform( ImproperAxes[i], elem ) ){ + StatDups++ ; + if( verbose > 0 ) printf( " transformation is identical to improper axis %d\n", i ) ; + return -1 ; + } + } + if( check_transform_order( elem ) < 0 ){ + StatOrder++ ; + if( verbose > 0 ) printf( " incorrect transformation order\n" ) ; + return -1 ; + } + optimize_transformation_params( elem ) ; + if( check_transform_quality( elem ) < 0 ){ + StatOpt++ ; + if( verbose > 0 ) printf( " refined transformation does not pass the numeric threshold\n" ) ; + return -1 ; + } + StatAccept++ ; + return 0 ; +} + +/* + * Plane-specific functions + */ + +void +mirror_atom( SYMMETRY_ELEMENT *plane, ATOM *from, ATOM *to ) +{ + int i ; + double r ; + + for( i = 0, r = plane->distance ; i < DIMENSION ; i++ ){ + r -= from->x[i] * plane->normal[i] ; + } + to->type = from->type ; + for( i = 0 ; i < DIMENSION ; i++ ){ + to->x[i] = from->x[i] + 2*r*plane->normal[i] ; + } +} + +SYMMETRY_ELEMENT * +init_mirror_plane( int i, int j ) +{ + SYMMETRY_ELEMENT * plane = alloc_symmetry_element() ; + double dx[ DIMENSION ], midpoint[ DIMENSION ], rab, r ; + int k ; + + if( verbose > 0 ) printf( "Trying mirror plane for atoms %d,%d\n", i, j ) ; + StatTotal++ ; + plane->transform_atom = mirror_atom ; + plane->order = 2 ; + plane->nparam = 4 ; + for( k = 0, rab = 0 ; k < DIMENSION ; k++ ){ + dx[k] = Atoms[i].x[k] - Atoms[j].x[k] ; + midpoint[k] = ( Atoms[i].x[k] + Atoms[j].x[k] ) / 2.0 ; + rab += dx[k]*dx[k] ; + } + rab = sqrt(rab) ; + if( rab < ToleranceSame ){ + fprintf( stderr, "Atoms %d and %d coincide (r = %g)\n", i, j, rab ) ; + exit( EXIT_FAILURE ) ; + } + for( k = 0, r = 0 ; k < DIMENSION ; k++ ){ + plane->normal[k] = dx[k]/rab ; + r += midpoint[k]*plane->normal[k] ; + } + if( r < 0 ){ /* Reverce normal direction, distance is always positive! */ + r = -r ; + for( k = 0 ; k < DIMENSION ; k++ ){ + plane->normal[k] = -plane->normal[k] ; + } + } + plane->distance = r ; + if( verbose > 0 ) printf( " initial plane is at %g from the origin\n", r ) ; + if( refine_symmetry_element( plane, 1 ) < 0 ){ + if( verbose > 0 ) printf( " refinement failed for the plane\n" ) ; + destroy_symmetry_element( plane ) ; + return NULL ; + } + return plane ; +} + +SYMMETRY_ELEMENT * +init_ultimate_plane( void ) +{ + SYMMETRY_ELEMENT * plane = alloc_symmetry_element() ; + double d0[ DIMENSION ], d1[ DIMENSION ], d2[ DIMENSION ] ; + double p[ DIMENSION ] ; + double r, s0, s1, s2 ; + double * d ; + int i, j, k ; + + if( verbose > 0 ) printf( "Trying whole-molecule mirror plane\n" ) ; + StatTotal++ ; + plane->transform_atom = mirror_atom ; + plane->order = 1 ; + plane->nparam = 4 ; + for( k = 0 ; k < DIMENSION ; k++ ) + d0[k] = d1[k] = d2[k] = 0 ; + d0[0] = 1 ; d1[1] = 1 ; d2[2] = 1 ; + for( i = 1 ; i < AtomsCount ; i++ ){ + for( j = 0 ; j < i ; j++ ){ + for( k = 0, r = 0 ; k < DIMENSION ; k++ ){ + p[k] = Atoms[i].x[k] - Atoms[j].x[k] ; + r += p[k]*p[k] ; + } + r = sqrt(r) ; + for( k = 0, s0=s1=s2=0 ; k < DIMENSION ; k++ ){ + p[k] /= r ; + s0 += p[k]*d0[k] ; + s1 += p[k]*d1[k] ; + s2 += p[k]*d2[k] ; + } + for( k = 0 ; k < DIMENSION ; k++ ){ + d0[k] -= s0*p[k] ; + d1[k] -= s1*p[k] ; + d2[k] -= s2*p[k] ; + } + } + } + for( k = 0, s0=s1=s2=0 ; k < DIMENSION ; k++ ){ + s0 += d0[k] ; + s1 += d1[k] ; + s2 += d2[k] ; + } + d = NULL ; + if( s0 >= s1 && s0 >= s2 ) d = d0 ; + if( s1 >= s0 && s1 >= s2 ) d = d1 ; + if( s2 >= s0 && s2 >= s1 ) d = d2 ; + if( d == NULL ){ + fprintf( stderr, "Catastrophe in init_ultimate_plane(): %g, %g and %g have no ordering!\n", s0, s1, s2 ) ; + exit( EXIT_FAILURE ) ; + } + for( k = 0, r = 0 ; k < DIMENSION ; k++ ) + r += d[k]*d[k] ; + r = sqrt(r) ; + if( r > 0 ){ + for( k = 0 ; k < DIMENSION ; k++ ) + plane->normal[k] = d[k]/r ; + } + else { + for( k = 1 ; k < DIMENSION ; k++ ) + plane->normal[k] = 0 ; + plane->normal[0] = 1 ; + } + for( k = 0, r = 0 ; k < DIMENSION ; k++ ) + r += CenterOfSomething[k]*plane->normal[k] ; + plane->distance = r ; + for( k = 0 ; k < AtomsCount ; k++ ) + plane->transform[k] = k ; + if( refine_symmetry_element( plane, 0 ) < 0 ){ + if( verbose > 0 ) printf( " refinement failed for the plane\n" ) ; + destroy_symmetry_element( plane ) ; + return NULL ; + } + return plane ; +} +/* + * Inversion-center specific functions + */ +void +invert_atom( SYMMETRY_ELEMENT *center, ATOM *from, ATOM *to ) +{ + int i ; + + to->type = from->type ; + for( i = 0 ; i < DIMENSION ; i++ ){ + to->x[i] = 2*center->distance*center->normal[i] - from->x[i] ; + } +} + +SYMMETRY_ELEMENT * +init_inversion_center( void ) +{ + SYMMETRY_ELEMENT * center = alloc_symmetry_element() ; + int k ; + double r ; + + if( verbose > 0 ) printf( "Trying inversion center at the center of something\n" ) ; + StatTotal++ ; + center->transform_atom = invert_atom ; + center->order = 2 ; + center->nparam = 4 ; + for( k = 0, r = 0 ; k < DIMENSION ; k++ ) + r += CenterOfSomething[k]*CenterOfSomething[k] ; + r = sqrt(r) ; + if( r > 0 ){ + for( k = 0 ; k < DIMENSION ; k++ ) + center->normal[k] = CenterOfSomething[k]/r ; + } + else { + center->normal[0] = 1 ; + for( k = 1 ; k < DIMENSION ; k++ ) + center->normal[k] = 0 ; + } + center->distance = r ; + if( verbose > 0 ) printf( " initial inversion center is at %g from the origin\n", r ) ; + if( refine_symmetry_element( center, 1 ) < 0 ){ + if( verbose > 0 ) printf( " refinement failed for the inversion center\n" ) ; + destroy_symmetry_element( center ) ; + return NULL ; + } + return center ; +} + +/* + * Normal rotation axis-specific routines. + */ +void +rotate_atom( SYMMETRY_ELEMENT *axis, ATOM *from, ATOM *to ) +{ + double x[3], y[3], a[3], b[3], c[3] ; + double angle = axis->order ? 2*M_PI/axis->order : 1.0 ; + double a_sin = sin( angle ) ; + double a_cos = cos( angle ) ; + double dot ; + int i ; + + if( DIMENSION != 3 ){ + fprintf( stderr, "Catastrophe in rotate_atom!\n" ) ; + exit( EXIT_FAILURE ) ; + } + for( i = 0 ; i < 3 ; i++ ) + x[i] = from->x[i] - axis->distance * axis->normal[i] ; + for( i = 0, dot = 0 ; i < 3 ; i++ ) + dot += x[i] * axis->direction[i] ; + for( i = 0 ; i < 3 ; i++ ) + a[i] = axis->direction[i] * dot ; + for( i = 0 ; i < 3 ; i++ ) + b[i] = x[i] - a[i] ; + c[0] = b[1]*axis->direction[2] - b[2]*axis->direction[1] ; + c[1] = b[2]*axis->direction[0] - b[0]*axis->direction[2] ; + c[2] = b[0]*axis->direction[1] - b[1]*axis->direction[0] ; + for( i = 0 ; i < 3 ; i++ ) + y[i] = a[i] + b[i]*a_cos + c[i]*a_sin ; + for( i = 0 ; i < 3 ; i++ ) + to->x[i] = y[i] + axis->distance * axis->normal[i] ; + to->type = from->type ; +} + +SYMMETRY_ELEMENT * +init_ultimate_axis(void) +{ + SYMMETRY_ELEMENT * axis = alloc_symmetry_element() ; + double dir[ DIMENSION ], rel[ DIMENSION ] ; + double s ; + int i, k ; + + if( verbose > 0 ) printf( "Trying infinity axis\n" ) ; + StatTotal++ ; + axis->transform_atom = rotate_atom ; + axis->order = 0 ; + axis->nparam = 7 ; + for( k = 0 ; k < DIMENSION ; k++ ) + dir[k] = 0 ; + for( i = 0 ; i < AtomsCount ; i++ ){ + for( k = 0, s = 0 ; k < DIMENSION ; k++ ){ + rel[k] = Atoms[i].x[k] - CenterOfSomething[k] ; + s += rel[k]*dir[k] ; + } + if( s >= 0 ) + for( k = 0 ; k < DIMENSION ; k++ ) + dir[k] += rel[k] ; + else for( k = 0 ; k < DIMENSION ; k++ ) + dir[k] -= rel[k] ; + } + for( k = 0, s = 0 ; k < DIMENSION ; k++ ) + s += pow2( dir[k] ) ; + s = sqrt(s) ; + if( s > 0 ) + for( k = 0 ; k < DIMENSION ; k++ ) + dir[k] /= s ; + else dir[0] = 1 ; + for( k = 0 ; k < DIMENSION ; k++ ) + axis->direction[k] = dir[k] ; + for( k = 0, s = 0 ; k < DIMENSION ; k++ ) + s += pow2( CenterOfSomething[k] ) ; + s = sqrt(s) ; + if( s > 0 ) + for( k = 0 ; k < DIMENSION ; k++ ) + axis->normal[k] = CenterOfSomething[k]/s ; + else { + for( k = 1 ; k < DIMENSION ; k++ ) + axis->normal[k] = 0 ; + axis->normal[0] = 1 ; + } + axis->distance = s ; + for( k = 0 ; k < AtomsCount ; k++ ) + axis->transform[k] = k ; + if( refine_symmetry_element( axis, 0 ) < 0 ){ + if( verbose > 0 ) printf( " refinement failed for the infinity axis\n" ) ; + destroy_symmetry_element( axis ) ; + return NULL ; + } + return axis ; +} + + +SYMMETRY_ELEMENT * +init_c2_axis( int i, int j, double support[ DIMENSION ] ) +{ + SYMMETRY_ELEMENT * axis ; + int k ; + double ris, rjs ; + double r, center[ DIMENSION ] ; + + if( verbose > 0 ) + printf( "Trying c2 axis for the pair (%d,%d) with the support (%g,%g,%g)\n", + i, j, support[0], support[1], support[2] ) ; + StatTotal++ ; + /* First, do a quick sanity check */ + for( k = 0, ris = rjs = 0 ; k < DIMENSION ; k++ ){ + ris += pow2( Atoms[i].x[k] - support[k] ) ; + rjs += pow2( Atoms[j].x[k] - support[k] ) ; + } + ris = sqrt( ris ) ; + rjs = sqrt( rjs ) ; + if( fabs( ris - rjs ) > TolerancePrimary ){ + StatEarly++ ; + if( verbose > 0 ) printf( " Support can't actually define a rotation axis\n" ) ; + return NULL ; + } + axis = alloc_symmetry_element() ; + axis->transform_atom = rotate_atom ; + axis->order = 2 ; + axis->nparam = 7 ; + for( k = 0, r = 0 ; k < DIMENSION ; k++ ) + r += CenterOfSomething[k]*CenterOfSomething[k] ; + r = sqrt(r) ; + if( r > 0 ){ + for( k = 0 ; k < DIMENSION ; k++ ) + axis->normal[k] = CenterOfSomething[k]/r ; + } + else { + axis->normal[0] = 1 ; + for( k = 1 ; k < DIMENSION ; k++ ) + axis->normal[k] = 0 ; + } + axis->distance = r ; + for( k = 0, r = 0 ; k < DIMENSION ; k++ ){ + center[k] = ( Atoms[i].x[k] + Atoms[j].x[k] ) / 2 - support[k] ; + r += center[k]*center[k] ; + } + r = sqrt(r) ; + if( r <= TolerancePrimary ){ /* c2 is underdefined, let's do something special */ + if( MolecularPlane != NULL ){ + if( verbose > 0 ) printf( " c2 is underdefined, but there is a molecular plane\n" ) ; + for( k = 0 ; k < DIMENSION ; k++ ) + axis->direction[k] = MolecularPlane->normal[k] ; + } + else { + if( verbose > 0 ) printf( " c2 is underdefined, trying random direction\n" ) ; + for( k = 0 ; k < DIMENSION ; k++ ) + center[k] = Atoms[i].x[k] - Atoms[j].x[k] ; + if( fabs( center[2] ) + fabs( center[1] ) > ToleranceSame ){ + axis->direction[0] = 0 ; + axis->direction[1] = center[2] ; + axis->direction[2] = -center[1] ; + } + else { + axis->direction[0] = -center[2] ; + axis->direction[1] = 0 ; + axis->direction[2] = center[0] ; + } + for( k = 0, r = 0 ; k < DIMENSION ; k++ ) + r += axis->direction[k] * axis->direction[k] ; + r = sqrt(r) ; + for( k = 0 ; k < DIMENSION ; k++ ) + axis->direction[k] /= r ; + } + } + else { /* direction is Ok, renormalize it */ + for( k = 0 ; k < DIMENSION ; k++ ) + axis->direction[k] = center[k]/r ; + } + if( refine_symmetry_element( axis, 1 ) < 0 ){ + if( verbose > 0 ) printf( " refinement failed for the c2 axis\n" ) ; + destroy_symmetry_element( axis ) ; + return NULL ; + } + return axis ; +} + +SYMMETRY_ELEMENT * +init_axis_parameters( double a[3], double b[3], double c[3] ) +{ + SYMMETRY_ELEMENT * axis ; + int i, order, sign ; + double ra, rb, rc, rab, rbc, rac, r ; + double angle ; + + ra = rb = rc = rab = rbc = rac = 0 ; + for( i = 0 ; i < DIMENSION ; i++ ){ + ra += a[i]*a[i] ; + rb += b[i]*b[i] ; + rc += c[i]*c[i] ; + } + ra = sqrt(ra) ; rb = sqrt(rb) ; rc = sqrt(rc) ; + if( fabs( ra - rb ) > TolerancePrimary || fabs( ra - rc ) > TolerancePrimary || fabs( rb - rc ) > TolerancePrimary ){ + StatEarly++ ; + if( verbose > 0 ) printf( " points are not on a sphere\n" ) ; + return NULL ; + } + for( i = 0 ; i < DIMENSION ; i++ ){ + rab += (a[i]-b[i])*(a[i]-b[i]) ; + rac += (a[i]-c[i])*(a[i]-c[i]) ; + rbc += (c[i]-b[i])*(c[i]-b[i]) ; + } + rab = sqrt(rab) ; + rac = sqrt(rac) ; + rbc = sqrt(rbc) ; + if( fabs( rab - rbc ) > TolerancePrimary ){ + StatEarly++ ; + if( verbose > 0 ) printf( " points can't be rotation-equivalent\n" ) ; + return NULL ; + } + if( rab <= ToleranceSame || rbc <= ToleranceSame || rac <= ToleranceSame ){ + StatEarly++ ; + if( verbose > 0 ) printf( " rotation is underdefined by these points\n" ) ; + return NULL ; + } + rab = (rab+rbc)/2 ; + angle = M_PI - 2*asin( rac/(2*rab) ) ; + if( verbose > 1 ) printf( " rotation angle is %f\n", angle ) ; + if( fabs(angle) <= M_PI/(MaxAxisOrder+1) ){ + StatEarly++ ; + if( verbose > 0 ) printf( " atoms are too close to a straight line\n" ) ; + return NULL ; + } + order = floor( (2*M_PI)/angle + 0.5 ) ; + if( order <= 2 || order > MaxAxisOrder ){ + StatEarly++ ; + if( verbose > 0 ) printf( " rotation axis order (%d) is not from 3 to %d\n", order, MaxAxisOrder ) ; + return NULL ; + } + axis = alloc_symmetry_element() ; + axis->order = order ; + axis->nparam = 7 ; + for( i = 0, r = 0 ; i < DIMENSION ; i++ ) + r += CenterOfSomething[i]*CenterOfSomething[i] ; + r = sqrt(r) ; + if( r > 0 ){ + for( i = 0 ; i < DIMENSION ; i++ ) + axis->normal[i] = CenterOfSomething[i]/r ; + } + else { + axis->normal[0] = 1 ; + for( i = 1 ; i < DIMENSION ; i++ ) + axis->normal[i] = 0 ; + } + axis->distance = r ; + axis->direction[0] = (b[1]-a[1])*(c[2]-b[2]) - (b[2]-a[2])*(c[1]-b[1]) ; + axis->direction[1] = (b[2]-a[2])*(c[0]-b[0]) - (b[0]-a[0])*(c[2]-b[2]) ; + axis->direction[2] = (b[0]-a[0])*(c[1]-b[1]) - (b[1]-a[1])*(c[0]-b[0]) ; + /* + * Arbitrarily select axis direction so that first non-zero component + * or the direction is positive. + */ + sign = 0 ; + if( axis->direction[0] <= 0 ) + if( axis->direction[0] < 0 ) + sign = 1 ; + else if( axis->direction[1] <= 0 ) + if( axis->direction[1] < 0 ) + sign = 1 ; + else if( axis->direction[2] < 0 ) + sign = 1 ; + if( sign ) + for( i = 0 ; i < DIMENSION ; i++ ) + axis->direction[i] = -axis->direction[i] ; + for( i = 0, r = 0 ; i < DIMENSION ; i++ ) + r += axis->direction[i]*axis->direction[i] ; + r = sqrt(r) ; + for( i = 0 ; i < DIMENSION ; i++ ) + axis->direction[i] /= r ; + if( verbose > 1 ){ + printf( " axis origin is at (%g,%g,%g)\n", + axis->normal[0]*axis->distance, axis->normal[1]*axis->distance, axis->normal[2]*axis->distance ) ; + printf( " axis is in the direction (%g,%g,%g)\n", axis->direction[0], axis->direction[1], axis->direction[2] ) ; + } + return axis ; +} + +SYMMETRY_ELEMENT * +init_higher_axis( int ia, int ib, int ic ) +{ + SYMMETRY_ELEMENT * axis ; + double a[ DIMENSION ], b[ DIMENSION ], c[ DIMENSION ] ; + int i ; + + if( verbose > 0 ) printf( "Trying cn axis for the triplet (%d,%d,%d)\n", ia, ib, ic ) ; + StatTotal++ ; + /* Do a quick check of geometry validity */ + for( i = 0 ; i < DIMENSION ; i++ ){ + a[i] = Atoms[ia].x[i] - CenterOfSomething[i] ; + b[i] = Atoms[ib].x[i] - CenterOfSomething[i] ; + c[i] = Atoms[ic].x[i] - CenterOfSomething[i] ; + } + if( ( axis = init_axis_parameters( a, b, c ) ) == NULL ){ + if( verbose > 0 ) printf( " no coherrent axis is defined by the points\n" ) ; + return NULL ; + } + axis->transform_atom = rotate_atom ; + if( refine_symmetry_element( axis, 1 ) < 0 ){ + if( verbose > 0 ) printf( " refinement failed for the c%d axis\n", axis->order ) ; + destroy_symmetry_element( axis ) ; + return NULL ; + } + return axis ; +} + +/* + * Improper axes-specific routines. + * These are obtained by slight modifications of normal rotation + * routines. + */ +void +rotate_reflect_atom( SYMMETRY_ELEMENT *axis, ATOM *from, ATOM *to ) +{ + double x[3], y[3], a[3], b[3], c[3] ; + double angle = 2*M_PI/axis->order ; + double a_sin = sin( angle ) ; + double a_cos = cos( angle ) ; + double dot ; + int i ; + + if( DIMENSION != 3 ){ + fprintf( stderr, "Catastrophe in rotate_reflect_atom!\n" ) ; + exit( EXIT_FAILURE ) ; + } + for( i = 0 ; i < 3 ; i++ ) + x[i] = from->x[i] - axis->distance * axis->normal[i] ; + for( i = 0, dot = 0 ; i < 3 ; i++ ) + dot += x[i] * axis->direction[i] ; + for( i = 0 ; i < 3 ; i++ ) + a[i] = axis->direction[i] * dot ; + for( i = 0 ; i < 3 ; i++ ) + b[i] = x[i] - a[i] ; + c[0] = b[1]*axis->direction[2] - b[2]*axis->direction[1] ; + c[1] = b[2]*axis->direction[0] - b[0]*axis->direction[2] ; + c[2] = b[0]*axis->direction[1] - b[1]*axis->direction[0] ; + for( i = 0 ; i < 3 ; i++ ) + y[i] = -a[i] + b[i]*a_cos + c[i]*a_sin ; + for( i = 0 ; i < 3 ; i++ ) + to->x[i] = y[i] + axis->distance * axis->normal[i] ; + to->type = from->type ; +} + +SYMMETRY_ELEMENT * +init_improper_axis( int ia, int ib, int ic ) +{ + SYMMETRY_ELEMENT * axis ; + double a[ DIMENSION ], b[ DIMENSION ], c[ DIMENSION ] ; + double centerpoint[ DIMENSION ] ; + double r ; + int i ; + + if( verbose > 0 ) printf( "Trying sn axis for the triplet (%d,%d,%d)\n", ia, ib, ic ) ; + StatTotal++ ; + /* First, reduce the problem to Cn case */ + for( i = 0 ; i < DIMENSION ; i++ ){ + a[i] = Atoms[ia].x[i] - CenterOfSomething[i] ; + b[i] = Atoms[ib].x[i] - CenterOfSomething[i] ; + c[i] = Atoms[ic].x[i] - CenterOfSomething[i] ; + } + for( i = 0, r = 0 ; i < DIMENSION ; i++ ){ + centerpoint[i] = a[i] + c[i] + 2*b[i] ; + r += centerpoint[i]*centerpoint[i] ; + } + r = sqrt(r) ; + if( r <= ToleranceSame ){ + StatEarly++ ; + if( verbose > 0 ) printf( " atoms can not define improper axis of the order more than 2\n" ) ; + return NULL ; + } + for( i = 0 ; i < DIMENSION ; i++ ) + centerpoint[i] /= r ; + for( i = 0, r = 0 ; i < DIMENSION ; i++ ) + r += centerpoint[i] * b[i] ; + for( i = 0 ; i < DIMENSION ; i++ ) + b[i] = 2*r*centerpoint[i] - b[i] ; + /* Do a quick check of geometry validity */ + if( ( axis = init_axis_parameters( a, b, c ) ) == NULL ){ + if( verbose > 0 ) printf( " no coherrent improper axis is defined by the points\n" ) ; + return NULL ; + } + axis->transform_atom = rotate_reflect_atom ; + if( refine_symmetry_element( axis, 1 ) < 0 ){ + if( verbose > 0 ) printf( " refinement failed for the s%d axis\n", axis->order ) ; + destroy_symmetry_element( axis ) ; + return NULL ; + } + return axis ; +} + +/* + * Control routines + */ + +void +find_center_of_something( void ) +{ + int i, j ; + double coord_sum[ DIMENSION ] ; + double r ; + + for( j = 0 ; j < DIMENSION ; j++ ) + coord_sum[j] = 0 ; + for( i = 0 ; i < AtomsCount ; i++ ){ + for( j = 0 ; j < DIMENSION ; j++ ) + coord_sum[j] += Atoms[i].x[j] ; + } + for( j = 0 ; j < DIMENSION ; j++ ) + CenterOfSomething[j] = coord_sum[j]/AtomsCount ; + if( verbose > 0 ) + printf( "Center of something is at %15.10f, %15.10f, %15.10f\n", + CenterOfSomething[0], CenterOfSomething[1], CenterOfSomething[2] ) ; + DistanceFromCenter = (double *) calloc( AtomsCount, sizeof( double ) ) ; + if( DistanceFromCenter == NULL ){ + fprintf( stderr, "Unable to allocate array for the distances\n" ) ; + exit( EXIT_FAILURE ) ; + } + for( i = 0 ; i < AtomsCount ; i++ ){ + for( j = 0, r = 0 ; j < DIMENSION ; j++ ) + r += pow2( Atoms[i].x[j] - CenterOfSomething[j] ) ; + DistanceFromCenter[i] = r ; + } +} + +void +find_planes(void) +{ + int i, j ; + SYMMETRY_ELEMENT * plane ; + + plane = init_ultimate_plane() ; + if( plane != NULL ){ + MolecularPlane = plane ; + PlanesCount++ ; + Planes = (SYMMETRY_ELEMENT **) realloc( Planes, sizeof( SYMMETRY_ELEMENT* ) * PlanesCount ) ; + if( Planes == NULL ){ + perror( "Out of memory in find_planes" ) ; + exit( EXIT_FAILURE ) ; + } + Planes[ PlanesCount - 1 ] = plane ; + } + for( i = 1 ; i < AtomsCount ; i++ ){ + for( j = 0 ; j < i ; j++ ){ + if( Atoms[i].type != Atoms[j].type ) + continue ; + if( ( plane = init_mirror_plane( i, j ) ) != NULL ){ + PlanesCount++ ; + Planes = (SYMMETRY_ELEMENT **) realloc( Planes, sizeof( SYMMETRY_ELEMENT* ) * PlanesCount ) ; + if( Planes == NULL ){ + perror( "Out of memory in find_planes" ) ; + exit( EXIT_FAILURE ) ; + } + Planes[ PlanesCount - 1 ] = plane ; + } + } + } +} + +void +find_inversion_centers(void) +{ + SYMMETRY_ELEMENT * center ; + + if( ( center = init_inversion_center() ) != NULL ){ + InversionCenters = (SYMMETRY_ELEMENT **) calloc( 1, sizeof( SYMMETRY_ELEMENT* ) ) ; + InversionCenters[0] = center ; + InversionCentersCount = 1 ; + } +} + +void +find_infinity_axis(void) +{ + SYMMETRY_ELEMENT * axis ; + + if( ( axis = init_ultimate_axis() ) != NULL ){ + NormalAxesCount++ ; + NormalAxes = (SYMMETRY_ELEMENT **) realloc( NormalAxes, sizeof( SYMMETRY_ELEMENT* ) * NormalAxesCount ) ; + if( NormalAxes == NULL ){ + perror( "Out of memory in find_infinity_axes()" ) ; + exit( EXIT_FAILURE ) ; + } + NormalAxes[ NormalAxesCount - 1 ] = axis ; + } +} + +void +find_c2_axes(void) +{ + int i, j, k, l, m ; + double center[ DIMENSION ] ; + double * distances = calloc( AtomsCount, sizeof( double ) ) ; + double r ; + SYMMETRY_ELEMENT * axis ; + + if( distances == NULL ){ + fprintf( stderr, "Out of memory in find_c2_axes()\n" ) ; + exit( EXIT_FAILURE ) ; + } + for( i = 1 ; i < AtomsCount ; i++ ){ + for( j = 0 ; j < i ; j++ ){ + if( Atoms[i].type != Atoms[j].type ) + continue ; + if( fabs( DistanceFromCenter[i] - DistanceFromCenter[j] ) > TolerancePrimary ) + continue ; /* A very cheap, but quite effective check */ + /* + * First, let's try to get it cheap and use CenterOfSomething + */ + for( k = 0, r = 0 ; k < DIMENSION ; k++ ){ + center[k] = ( Atoms[i].x[k] + Atoms[j].x[k] ) / 2 ; + r += pow2( center[k] - CenterOfSomething[k] ) ; + } + r = sqrt(r) ; + if( r > 5*TolerancePrimary ){ /* It's Ok to use CenterOfSomething */ + if( ( axis = init_c2_axis( i, j, CenterOfSomething ) ) != NULL ){ + NormalAxesCount++ ; + NormalAxes = (SYMMETRY_ELEMENT **) realloc( NormalAxes, sizeof( SYMMETRY_ELEMENT* ) * NormalAxesCount ) ; + if( NormalAxes == NULL ){ + perror( "Out of memory in find_c2_axes" ) ; + exit( EXIT_FAILURE ) ; + } + NormalAxes[ NormalAxesCount - 1 ] = axis ; + } + continue ; + } + /* + * Now, C2 axis can either pass through an atom, or through the + * middle of the other pair. + */ + for( k = 0 ; k < AtomsCount ; k++ ){ + if( ( axis = init_c2_axis( i, j, Atoms[k].x ) ) != NULL ){ + NormalAxesCount++ ; + NormalAxes = (SYMMETRY_ELEMENT **) realloc( NormalAxes, sizeof( SYMMETRY_ELEMENT* ) * NormalAxesCount ) ; + if( NormalAxes == NULL ){ + perror( "Out of memory in find_c2_axes" ) ; + exit( EXIT_FAILURE ) ; + } + NormalAxes[ NormalAxesCount - 1 ] = axis ; + } + } + /* + * Prepare data for an additional pre-screening check + */ + for( k = 0 ; k < AtomsCount ; k++ ){ + for( l = 0, r = 0 ; l < DIMENSION ; l++ ) + r += pow2( Atoms[k].x[l] - center[l] ) ; + distances[k] = sqrt(r) ; + } + for( k = 0 ; k < AtomsCount ; k++ ){ + for( l = 0 ; l < AtomsCount ; l++ ){ + if( Atoms[k].type != Atoms[l].type ) + continue ; + if( fabs( DistanceFromCenter[k] - DistanceFromCenter[l] ) > TolerancePrimary || + fabs( distances[k] - distances[l] ) > TolerancePrimary ) + continue ; /* We really need this one to run reasonably fast! */ + for( m = 0 ; m < DIMENSION ; m++ ) + center[m] = ( Atoms[k].x[m] + Atoms[l].x[m] ) / 2 ; + if( ( axis = init_c2_axis( i, j, center ) ) != NULL ){ + NormalAxesCount++ ; + NormalAxes = (SYMMETRY_ELEMENT **) realloc( NormalAxes, sizeof( SYMMETRY_ELEMENT* ) * NormalAxesCount ) ; + if( NormalAxes == NULL ){ + perror( "Out of memory in find_c2_axes" ) ; + exit( EXIT_FAILURE ) ; + } + NormalAxes[ NormalAxesCount - 1 ] = axis ; + } + } + } + } + } + free( distances ) ; +} + +void +find_higher_axes(void) +{ + int i, j, k ; + SYMMETRY_ELEMENT * axis ; + + for( i = 0 ; i < AtomsCount ; i++ ){ + for( j = i + 1 ; j < AtomsCount ; j++ ){ + if( Atoms[i].type != Atoms[j].type ) + continue ; + if( fabs( DistanceFromCenter[i] - DistanceFromCenter[j] ) > TolerancePrimary ) + continue ; /* A very cheap, but quite effective check */ + for( k = 0 ; k < AtomsCount ; k++ ){ + if( Atoms[i].type != Atoms[k].type ) + continue ; + if( ( fabs( DistanceFromCenter[i] - DistanceFromCenter[k] ) > TolerancePrimary ) || + ( fabs( DistanceFromCenter[j] - DistanceFromCenter[k] ) > TolerancePrimary ) ) + continue ; + if( ( axis = init_higher_axis( i, j, k ) ) != NULL ){ + NormalAxesCount++ ; + NormalAxes = (SYMMETRY_ELEMENT **) realloc( NormalAxes, sizeof( SYMMETRY_ELEMENT* ) * NormalAxesCount ) ; + if( NormalAxes == NULL ){ + perror( "Out of memory in find_higher_axes" ) ; + exit( EXIT_FAILURE ) ; + } + NormalAxes[ NormalAxesCount - 1 ] = axis ; + } + } + } + } +} + +void +find_improper_axes(void) +{ + int i, j, k ; + SYMMETRY_ELEMENT * axis ; + + for( i = 0 ; i < AtomsCount ; i++ ){ + for( j = i + 1 ; j < AtomsCount ; j++ ){ + for( k = 0 ; k < AtomsCount ; k++ ){ + if( ( axis = init_improper_axis( i, j, k ) ) != NULL ){ + ImproperAxesCount++ ; + ImproperAxes = (SYMMETRY_ELEMENT **) realloc( ImproperAxes, sizeof( SYMMETRY_ELEMENT* ) * ImproperAxesCount ) ; + if( ImproperAxes == NULL ){ + perror( "Out of memory in find_higher_axes" ) ; + exit( EXIT_FAILURE ) ; + } + ImproperAxes[ ImproperAxesCount - 1 ] = axis ; + } + } + } + } +} + +void +report_planes( void ) +{ + int i ; + + if( PlanesCount == 0 ) + printf( "There are no planes of symmetry in the molecule\n" ) ; + else { + if( PlanesCount == 1 ) + printf( "There is a plane of symmetry in the molecule\n" ) ; + else printf( "There are %d planes of symmetry in the molecule\n", PlanesCount ) ; + printf( " Residual Direction of the normal Distance\n" ) ; + for( i = 0 ; i < PlanesCount ; i++ ){ + printf( "%3d %8.4e ", i, Planes[i]->maxdev ) ; + printf( "(%11.8f,%11.8f,%11.8f) ", Planes[i]->normal[0], Planes[i]->normal[1], Planes[i]->normal[2] ) ; + printf( "%14.8f\n", Planes[i]->distance ) ; + } + } +} + +void +report_inversion_centers( void ) +{ + if( InversionCentersCount == 0 ) + printf( "There is no inversion center in the molecule\n" ) ; + else { + printf( "There in an inversion center in the molecule\n" ) ; + printf( " Residual Position\n" ) ; + printf( " %8.4e ", InversionCenters[0]->maxdev ) ; + printf( "(%14.8f,%14.8f,%14.8f)\n", + InversionCenters[0]->distance * InversionCenters[0]->normal[0], + InversionCenters[0]->distance * InversionCenters[0]->normal[1], + InversionCenters[0]->distance * InversionCenters[0]->normal[2] ) ; + } +} + +void +report_axes( void ) +{ + int i ; + + if( NormalAxesCount == 0 ) + printf( "There are no normal axes in the molecule\n" ) ; + else { + if( NormalAxesCount == 1 ) + printf( "There is a normal axis in the molecule\n" ) ; + else printf( "There are %d normal axes in the molecule\n", NormalAxesCount ) ; + printf( " Residual Order Direction of the axis Supporting point\n" ) ; + for( i = 0 ; i < NormalAxesCount ; i++ ){ + printf( "%3d %8.4e ", i, NormalAxes[i]->maxdev ) ; + if( NormalAxes[i]->order == 0 ) + printf( "Inf " ) ; + else printf( "%3d ", NormalAxes[i]->order ) ; + printf( "(%11.8f,%11.8f,%11.8f) ", + NormalAxes[i]->direction[0], NormalAxes[i]->direction[1], NormalAxes[i]->direction[2] ) ; + printf( "(%14.8f,%14.8f,%14.8f)\n", + NormalAxes[0]->distance * NormalAxes[0]->normal[0], + NormalAxes[0]->distance * NormalAxes[0]->normal[1], + NormalAxes[0]->distance * NormalAxes[0]->normal[2] ) ; + } + } +} + +void +report_improper_axes( void ) +{ + int i ; + + if( ImproperAxesCount == 0 ) + printf( "There are no improper axes in the molecule\n" ) ; + else { + if( ImproperAxesCount == 1 ) + printf( "There is an improper axis in the molecule\n" ) ; + else printf( "There are %d improper axes in the molecule\n", ImproperAxesCount ) ; + printf( " Residual Order Direction of the axis Supporting point\n" ) ; + for( i = 0 ; i < ImproperAxesCount ; i++ ){ + printf( "%3d %8.4e ", i, ImproperAxes[i]->maxdev ) ; + if( ImproperAxes[i]->order == 0 ) + printf( "Inf " ) ; + else printf( "%3d ", ImproperAxes[i]->order ) ; + printf( "(%11.8f,%11.8f,%11.8f) ", + ImproperAxes[i]->direction[0], ImproperAxes[i]->direction[1], ImproperAxes[i]->direction[2] ) ; + printf( "(%14.8f,%14.8f,%14.8f)\n", + ImproperAxes[0]->distance * ImproperAxes[0]->normal[0], + ImproperAxes[0]->distance * ImproperAxes[0]->normal[1], + ImproperAxes[0]->distance * ImproperAxes[0]->normal[2] ) ; + } + } +} + +/* + * General symmetry handling + */ +void +report_and_reset_counters( void ) +{ + printf( " %10ld candidates examined\n" + " %10ld removed early\n" + " %10ld removed during initial mating stage\n" + " %10ld removed as duplicates\n" + " %10ld removed because of the wrong transformation order\n" + " %10ld removed after unsuccessful optimization\n" + " %10ld accepted\n", + StatTotal, StatEarly, StatPairs, StatDups, StatOrder, StatOpt, StatAccept ) ; + StatTotal = StatEarly = StatPairs = StatDups = StatOrder = StatOpt = StatAccept = 0 ; +} + +void +find_symmetry_elements( void ) +{ + find_center_of_something() ; + find_inversion_centers() ; + find_planes() ; + find_infinity_axis() ; + find_c2_axes() ; + find_higher_axes() ; + find_improper_axes() ; +} + +int +compare_axes( const void *a, const void *b ) +{ + SYMMETRY_ELEMENT * axis_a = *(SYMMETRY_ELEMENT**) a ; + SYMMETRY_ELEMENT * axis_b = *(SYMMETRY_ELEMENT**) b ; + int i, order_a, order_b ; + + order_a = axis_a->order ; if( order_a == 0 ) order_a = 10000 ; + order_b = axis_b->order ; if( order_b == 0 ) order_b = 10000 ; + if( ( i = order_b - order_a ) != 0 ) return i ; + if( axis_a->maxdev > axis_b->maxdev ) return -1 ; + if( axis_a->maxdev < axis_b->maxdev ) return 1 ; + return 0 ; +} + +void +sort_symmetry_elements( void ) +{ + if( PlanesCount > 1 ){ + qsort( Planes, PlanesCount, sizeof( SYMMETRY_ELEMENT * ), compare_axes ) ; + } + if( NormalAxesCount > 1 ){ + qsort( NormalAxes, NormalAxesCount, sizeof( SYMMETRY_ELEMENT * ), compare_axes ) ; + } + if( ImproperAxesCount > 1 ){ + qsort( ImproperAxes, ImproperAxesCount, sizeof( SYMMETRY_ELEMENT * ), compare_axes ) ; + } +} + +void +report_symmetry_elements_verbose( void ) +{ + report_inversion_centers() ; + report_axes() ; + report_improper_axes() ; + report_planes() ; +} + +void +summarize_symmetry_elements( void ) +{ + int i ; + + NormalAxesCounts = (int*) calloc( MaxAxisOrder+1, sizeof( int ) ) ; + ImproperAxesCounts = (int*) calloc( MaxAxisOrder+1, sizeof( int ) ) ; + for( i = 0 ; i < NormalAxesCount ; i++ ) + NormalAxesCounts[ NormalAxes[i]->order ]++ ; + for( i = 0 ; i < ImproperAxesCount ; i++ ) + ImproperAxesCounts[ ImproperAxes[i]->order ]++ ; +} + +void +report_symmetry_elements_brief( void ) +{ + int i ; + char * symmetry_code = calloc( 1, 10*(PlanesCount+NormalAxesCount+ImproperAxesCount+InversionCentersCount+2) ) ; + char buf[ 100 ] ; + + if( symmetry_code == NULL ){ + exit( EXIT_FAILURE ) ; + } + if( PlanesCount + NormalAxesCount + ImproperAxesCount + InversionCentersCount != 0 ) { + if( InversionCentersCount > 0 ) strcat( symmetry_code, "(i) " ) ; + if( NormalAxesCounts[0] == 1 ) + strcat( symmetry_code, "(Cinf) " ) ; + if( NormalAxesCounts[0] > 1 ) { + strcat( symmetry_code, buf ) ; + } + for( i = MaxAxisOrder ; i >= 2 ; i-- ){ + if( NormalAxesCounts[i] == 1 ){ sprintf( buf, "(C%d) ", i ) ; strcat( symmetry_code, buf ) ; } + if( NormalAxesCounts[i] > 1 ){ sprintf( buf, "%d*(C%d) ", NormalAxesCounts[i], i ) ; strcat( symmetry_code, buf ) ; } + } + for( i = MaxAxisOrder ; i >= 2 ; i-- ){ + if( ImproperAxesCounts[i] == 1 ){ sprintf( buf, "(S%d) ", i ) ; strcat( symmetry_code, buf ) ; } + if( ImproperAxesCounts[i] > 1 ){ sprintf( buf, "%d*(S%d) ", ImproperAxesCounts[i], i ) ; strcat( symmetry_code, buf ) ; } + } + if( PlanesCount == 1 ) strcat( symmetry_code, "(sigma) " ) ; + if( PlanesCount > 1 ){ sprintf( buf, "%d*(sigma) ", PlanesCount ) ; strcat( symmetry_code, buf ) ; } + } + SymmetryCode = symmetry_code ; +} + +void +identify_point_group( void ) +{ + int i ; + int last_matching = -1 ; + int matching_count = 0 ; + + for( i = 0 ; i < PointGroupsCount ; i++ ){ + if( strcmp( SymmetryCode, PointGroups[i].symmetry_code ) == 0 ){ + if( PointGroups[i].check() == 1 ){ + last_matching = i ; + matching_count++ ; + } + else { + if( verbose > -2 ){ + printf( "It looks very much like %s, but it is not since %s\n", + PointGroups[i].group_name, PointGroupRejectionReason ) ; + } + } + } + } + if( matching_count == 0 ){ + } + if( matching_count > 1 ){ + for( i = 0 ; i < PointGroupsCount ; i++ ){ + if( ( strcmp( SymmetryCode, PointGroups[i].symmetry_code ) == 0 ) && ( PointGroups[i].check() == 1 ) ){ + printf( " %s\n", PointGroups[i].group_name ) ; + } + } + } + if( matching_count == 1 ){ + pgroup = malloc( sizeof(char) * strlen(PointGroups[last_matching].group_name)); + strcpy(pgroup, PointGroups[last_matching].group_name); + } +} + +/* + * Input/Output + */ + +int +read_coordinates( char *in ) +{ + int i = 0 ; + + char *token = strtok(in, "\n") ; + sscanf( token, "%d", &AtomsCount) ; + + Atoms = calloc( AtomsCount, sizeof( ATOM ) ) ; + token = strtok(NULL, "\n") ; + + while (token != NULL) + { + if( sscanf( token, "%d %lg %lg %lg\n", &Atoms[i].type, &Atoms[i].x[0], &Atoms[i].x[1], &Atoms[i].x[2] ) != 4 ){ + fprintf( stderr, "Error reading description of the atom %d\n", i ) ; + return -1 ; + } + i = i+1; + token = strtok(NULL, "\n"); + } + return 0 ; +} + +char* +symmetry( char in[] ) +{ + if( read_coordinates( in ) < 0 ){ + fprintf( stderr, "Error reading in atomic coordinates\n" ) ; + exit( EXIT_FAILURE ) ; + } + + + find_symmetry_elements() ; + sort_symmetry_elements() ; + summarize_symmetry_elements() ; + if( BadOptimization ) + printf( "Refinement of some symmetry elements was terminated before convergence was reached.\n" + "Some symmetry elements may remain unidentified.\n" ) ; + report_symmetry_elements_brief() ; + identify_point_group() ; + return pgroup; +} + + diff --git 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b/goodvibes/vib_scale_factors.py index e195712..0132fca 100644 --- a/goodvibes/vib_scale_factors.py +++ b/goodvibes/vib_scale_factors.py @@ -7,9 +7,11 @@ # vib_scale_factors.py # ##################################### ### Written by: Rob Paton ######### -### Last modified: Mar 27, 2017 ### +### and Guilian Luchini ### +### Last modified: 2019 ### ##################################### +from collections import namedtuple import numpy as np import sys @@ -21,7 +23,7 @@ Str_char = "S%d" ''' -Frequency scaling factors, taken from the beta 2 version of version 3 of The Trhular group database (https://t1.chem.umn.edu/freqscale/index.html +Frequency scaling factors, taken from version 4 of The Truhlar group database (https://t1.chem.umn.edu/freqscale/index.html I. M. Alecu, J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory Comput. 6, 2872-2887 (2010). The array is ordered as: @@ -29,13 +31,21 @@ where zpe_fac, harm_fac and fund_fac are the scaling factors for ZPEs, harmonic frequencies, and fundamentals, respectively. The ref and meth elements refer to original references and method of determinantion by the Truhlar group. All information taken from -https://comp.chem.umn.edu/freqscale/version3b2.htm +https://comp.chem.umn.edu/freqscale/190107_Database_of_Freq_Scale_Factors_v4.pdf Methods D: The scale factor was directly obtained from the ZPVE15/10 or F38/10 databases given in Ref. 1. C: The scale factor was obtained by applying a small systematic correction of -0.0025 to preexisting scale factor. The references for the preexisting (uncorrected) scale factors are given in Supporting Information of Ref. 1 and in Version 1 of this database R: The scale factor was obtained via the Reduced Scale Factor Optimization Model described in Ref. 1. Briefly, this entails using the ZPE6 database for determining ZPE scale factors, and/or using the universal scale factor ratios of aF/ZPE = 0.974 and aH/ZPE = 1.014 to obtain the respective values for the scale factors for fundamental and harmonic frequencies. ''' -scaling_refs = np.array([("none"), ("I. M. Alecu, J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory Comput. 6, 2872-2887 (2010)."),("Y. Zhao and D. G. Truhlar, unpublished (2003), modified by systematic correction of -0.0025 by I. M. Alecu (2010)."), ("I. M. Alecu, unpublished (2011)."), ("J. Zheng, R. J. Rocha, M. Pelegrini, L. F. A. Ferrao, E. F. V. Carvalho, O. Roberto-Neto, F. B. C. Machado, and D. G. Truhlar, J. Chem. Phys. 136, 184310/1-10 (2012)."), ("J. Zheng and D. G. Truhlar, unpublished (2014)."), ("J. Bao and D. G. Truhlar, unpublished (2014)."), ("H. Yu, J. Zheng, and D. G. Truhlar, unpublished (2015)")]) +scaling_refs = np.array([("none"), ("I. M. Alecu, J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory Comput. 6, 2872-2887 (2010)."),("Y. Zhao and D. G. Truhlar, unpublished (2003), modified by systematic correction of -0.0025 by I. M. Alecu (2010)."), ("I. M. Alecu, unpublished (2011)."), ("J. Zheng, R. J. Rocha, M. Pelegrini, L. F. A. Ferrao, E. F. V. Carvalho, O. Roberto-Neto, F. B. C. Machado, and D. G. Truhlar, J. Chem. Phys. 136, 184310/1-10 (2012)."), ("J. Zheng and D. G. Truhlar, unpublished (2014)."), ("J. Bao and D. G. Truhlar, unpublished (2014)."), ("H. Yu, J. Zheng, and D. G. Truhlar, unpublished (2015)"),("S. Kanchanakungwankul, J. L. Bao, J. Zheng, I. M. Alecu, B. J. Lynch, Y. Zhao, and D. G. Truhlar, unpublished (2018)")]) -scaling_data = np.array([("AM1" , 0.948 , 1 , "R" , 0.961 , 1 , "R" , 0.923 , 1 , "R" ),("B1B95/6-31+G(d,p)" , 0.971 , 1 , "C" , 0.985 , 1 , "R" , 0.946 , 1 , "R" ),("B1B95/MG3S" , 0.973 , 1 , "C" , 0.987 , 1 , "R" , 0.948 , 1 , "R" ),("B1LYP/MG3S" , 0.978 , 1 , "D" , 0.994 , 1 , "D" , 0.955 , 1 , "D" ),("B3LYP/6-31G(2df,2p)" , 0.981 , 1 , "C" , 0.995 , 1 , "R" , 0.955 , 1 , "R" ),("B3LYP/6-31G(d)" , 0.977 , 1 , "R" , 0.991 , 1 , "R" , 0.952 , 1 , "R" ),("B3LYP/aug-cc-pVTZ" , 0.985 , 3 , "R" , 0.999 , 3 , "R" , 0.959 , 3 , "R" ),("B3LYP/def2-TZVP" , 0.985 , 3 , "R" , 0.999 , 3 , "R" , 0.959 , 3 , "R" ),("B3LYP/ma-TZVP" , 0.986 , 1 , "R" , 1.000 , 1 , "R" , 0.960 , 1 , "R" ),("B3LYP/MG3S" , 0.983 , 1 , "D" , 0.998 , 1 , "D" , 0.960 , 1 , "D" ),("B3P86/6-31G(d)" , 0.971 , 1 , "R" , 0.985 , 1 , "R" , 0.946 , 1 , "R" ),("B3PW91/6-31G(d)" , 0.972 , 1 , "R" , 0.986 , 1 , "R" , 0.947 , 1 , "R" ),("B97-3/ma-TZVP" , 0.975 , 1 , "R" , 0.989 , 1 , "R" , 0.950 , 1 , "R" ),("B97-3/MG3S" , 0.972 , 1 , "D" , 0.986 , 1 , "D" , 0.947 , 1 , "D" ),("B98/def2-TZVP" , 0.984 , 1 , "R" , 0.998 , 1 , "R" , 0.958 , 1 , "R" ),("B98/ma-TZVP" , 0.985 , 1 , "R" , 0.999 , 1 , "R" , 0.959 , 1 , "R" ),("B98/MG3S" , 0.982 , 1 , "D" , 0.995 , 1 , "D" , 0.956 , 1 , "D" ),("BB1K/6-31+G(d,p)" , 0.954 , 1 , "C" , 0.967 , 1 , "R" , 0.929 , 1 , "R" ),("BB1K/MG3S" , 0.957 , 1 , "C" , 0.970 , 1 , "R" , 0.932 , 1 , "R" ),("BB95/6-31+G(d,p)" , 1.011 , 1 , "C" , 1.025 , 1 , "R" , 0.985 , 1 , "R" ),("BB95/MG3S" , 1.012 , 1 , "C" , 1.026 , 1 , "R" , 0.986 , 1 , "R" ),("BLYP/6-311G(df,p)" , 1.013 , 1 , "R" , 1.027 , 1 , "R" , 0.987 , 1 , "R" ),("BLYP/6-31G(d)" , 1.009 , 1 , "R" , 1.023 , 1 , "R" , 0.983 , 1 , "R" ),("BLYP/MG3S" , 1.013 , 1 , "D" , 1.031 , 1 , "D" , 0.991 , 1 , "D" ),("BMC-CCSD" , 0.985 , 1 , "D" , 1.001 , 1 , "D" , 0.962 , 1 , "D" ),("BMK/ma-TZVP" , 0.972 , 1 , "R" , 0.986 , 1 , "R" , 0.947 , 1 , "R" ),("BMK/MG3S" , 0.971 , 1 , "D" , 0.984 , 1 , "D" , 0.945 , 1 , "D" ),("BP86/6-31G(d)" , 1.007 , 1 , "R" , 1.021 , 1 , "R" , 0.981 , 1 , "R" ),("BP86/ma-TZVP" , 1.014 , 1 , "R" , 1.028 , 1 , "R" , 0.988 , 1 , "R" ),("BPW60/6-311+G(d,p)" , 0.934 , 2 , "C" , 0.910 , 2 , "R" , 0.947 , 2 , "R" ),("BPW63/MG3S" , 0.923 , 2 , "C" , 0.899 , 2 , "R" , 0.936 , 2 , "R" ),("CAM-B3LYP/ma-TZVP" , 0.976 , 1 , "R" , 0.990 , 1 , "R" , 0.951 , 1 , "R" ),("CCSD(T)/jul-cc-pVTZ" , 0.984 , 1 , "R" , 0.998 , 1 , "R" , 0.958 , 1 , "R" ),("CCSD(T)/aug-cc-pVTZ" , 0.987 , 1 , "R" , 1.001 , 1 , "R" , 0.961 , 1 , "R" ),("CCSD(T)-F12/jul-cc-pVTZ" , 0.981 , 1 , "R" , 0.995 , 1 , "R" , 0.955 , 1 , "R" ),("CCSD(T)-F12a/cc-pVTZ-F12" , 0.984 , 1 , "R" , 0.998 , 1 , "R" , 0.958 , 1 , "R" ),("CCSD/jul-cc-pVTZ" , 0.973 , 1 , "R" , 0.987 , 1 , "R" , 0.948 , 1 , "R" ),("CCSD-F12/jul-cc-pVTZ" , 0.971 , 1 , "R" , 0.985 , 1 , "R" , 0.946 , 1 , "R" ),("G96LYP80/6-311+G(d,p)" , 0.911 , 2 , "C" , 0.887 , 2 , "R" , 0.924 , 2 , "R" ),("G96LYP82/MG3S" , 0.907 , 2 , "C" , 0.883 , 2 , "R" , 0.920 , 2 , "R" ),("GAM/def2-TZVP" , 0.980 , 7 , "D" , 0.994 , 7 , "D" , 0.955 , 7 , "D" ),("GAM/ma-TZVP" , 0.981 , 7 , "D" , 0.995 , 7 , "D" , 0.956 , 7 , "D" ),("HF/3-21G" , 0.919 , 1 , "R" , 0.932 , 1 , "R" , 0.895 , 1 , "R" ),("HF/6-31+G(d)" , 0.911 , 1 , "R" , 0.924 , 1 , "R" , 0.887 , 1 , "R" ),("HF/6-31+G(d,p)" , 0.915 , 1 , "C" , 0.928 , 1 , "R" , 0.891 , 1 , "R" ),("HF/6-311G(d,p)" , 0.920 , 1 , "R" , 0.933 , 1 , "R" , 0.896 , 1 , "R" ),("HF/6-311G(df,p)" , 0.920 , 1 , "R" , 0.933 , 1 , "R" , 0.896 , 1 , "R" ),("HF/6-31G(d)" , 0.909 , 1 , "R" , 0.922 , 1 , "R" , 0.885 , 1 , "R" ),("HF/6-31G(d,p)" , 0.913 , 1 , "R" , 0.926 , 1 , "R" , 0.889 , 1 , "R" ),("HF/MG3S" , 0.919 , 1 , "D" , 0.932 , 1 , "D" , 0.895 , 1 , "D" ),("HFLYP/MG3S" , 0.899 , 1 , "D" , 0.912 , 1 , "D" , 0.876 , 1 , "D" ),("HSEh1PBE/ma-TZVP" , 0.979 , 1 , "R" , 0.993 , 1 , "R" , 0.954 , 1 , "R" ),("M05/aug-cc-pVTZ" , 0.978 , 1 , "R" , 0.992 , 1 , "R" , 0.953 , 1 , "R" ),("M05/def2-TZVP" , 0.978 , 3 , "R" , 0.991 , 3 , "R" , 0.952 , 3 , "R" ),("M05/ma-TZVP" , 0.979 , 1 , "R" , 0.993 , 1 , "R" , 0.954 , 1 , "R" ),("M05/maug-cc-pVTZ" , 0.978 , 1 , "R" , 0.992 , 1 , "R" , 0.953 , 1 , "R" ),("M05/MG3S" , 0.977 , 1 , "D" , 0.989 , 1 , "D" , 0.951 , 1 , "D" ),("M05-2X/6-31+G(d,p)" , 0.961 , 1 , "D" , 0.974 , 1 , "D" , 0.936 , 1 , "D" ),("M05-2X/aug-cc-pVTZ" , 0.964 , 1 , "R" , 0.977 , 1 , "R" , 0.939 , 1 , "R" ),("M05-2X/def2-TZVPP" , 0.962 , 1 , "D" , 0.976 , 1 , "D" , 0.938 , 1 , "D" ),("M05-2X/ma-TZVP" , 0.965 , 1 , "R" , 0.979 , 1 , "R" , 0.940 , 1 , "R" ),("M05-2X/maug-cc-pVTZ" , 0.964 , 1 , "R" , 0.977 , 1 , "R" , 0.939 , 1 , "R" ),("M05-2X/MG3S" , 0.962 , 1 , "D" , 0.975 , 1 , "D" , 0.937 , 1 , "D" ),("M06/6-31+G(d,p)" , 0.980 , 1 , "D" , 0.989 , 1 , "D" , 0.950 , 1 , "D" ),("M06/aug-cc-pVTZ" , 0.984 , 1 , "R" , 0.998 , 1 , "R" , 0.958 , 1 , "R" ),("M06/def2-TZVP" , 0.982 , 3 , "R" , 0.996 , 3 , "R" , 0.956 , 3 , "R" ),("M06/def2-TZVPP" , 0.979 , 1 , "D" , 0.992 , 1 , "D" , 0.953 , 1 , "D" ),("M06/ma-TZVP" , 0.982 , 1 , "R" , 0.996 , 1 , "R" , 0.956 , 1 , "R" ),("M06/maug-cc-pVTZ" , 0.982 , 1 , "R" , 0.996 , 1 , "R" , 0.956 , 1 , "R" ),("M06/MG3S" , 0.981 , 1 , "D" , 0.994 , 1 , "D" , 0.955 , 1 , "D" ),("M06-2X/6-31+G(d,p)" , 0.967 , 1 , "D" , 0.979 , 1 , "D" , 0.940 , 1 , "D" ),("M06-2X/6-311+G(d,p)" , 0.970 , 5 , "D" , 0.983 , 5 , "R" , 0.944 , 5 , "R" ),("M06-2X/6-311++G(d,p)" , 0.970 , 5 , "D" , 0.983 , 5 , "R" , 0.944 , 5 , "R" ),("M06-2X/aug-cc-pVTZ" , 0.971 , 1 , "D" , 0.985 , 1 , "D" , 0.946 , 1 , "D" ),("M06-2X/def2-TZVP" , 0.971 , 7 , "D" , 0.984 , 7 , "D" , 0.946 , 7 , "D" ),("M06-2X/def2-QZVP" , 0.970 , 7 , "D" , 0.983 , 7 , "D" , 0.945 , 7 , "D" ),("M06-2X/def2-TZVPP" , 0.970 , 1 , "D" , 0.983 , 1 , "D" , 0.945 , 1 , "D" ),("M06-2X/ma-TZVP" , 0.972 , 1 , "R" , 0.986 , 1 , "R" , 0.947 , 1 , "R" ),("M06/maug-cc-pVTZ" , 0.971 , 1 , "D" , 0.984 , 1 , "D" , 0.945 , 1 , "D" ),("M06-2X/MG3S" , 0.970 , 1 , "D" , 0.982 , 1 , "D" , 0.944 , 1 , "D" ),("M06-HF/6-31+G(d,p)" , 0.954 , 1 , "D" , 0.969 , 1 , "D" , 0.931 , 1 , "D" ),("M06-HF/aug-cc-pVTZ" , 0.961 , 1 , "R" , 0.974 , 1 , "R" , 0.936 , 1 , "R" ),("M06-HF/def2-TZVPP" , 0.958 , 1 , "D" , 0.970 , 1 , "D" , 0.932 , 1 , "D" ),("M06-HF/ma-TZVP" , 0.957 , 1 , "R" , 0.970 , 1 , "R" , 0.932 , 1 , "R" ),("M06-HF/maug-cc-pVTZ" , 0.959 , 1 , "R" , 0.972 , 1 , "R" , 0.934 , 1 , "R" ),("M06-HF/MG3S" , 0.955 , 1 , "D" , 0.967 , 1 , "D" , 0.930 , 1 , "D" ),("M06-L/6-31+G(d,p)" , 0.978 , 1 , "D" , 0.992 , 1 , "D" , 0.953 , 1 , "D" ),("M06-L/aug-cc-pVTZ" , 0.980 , 1 , "R" , 0.994 , 1 , "R" , 0.955 , 1 , "R" ),("M06-L(DKH2)/aug-cc-pwcVTZ-DK" , 0.985 , 1 , "D" , 0.999 , 1 , "R" , 0.959 , 1 , "R" ),("M06-L/def2-TZVP" , 0.976 , 3 , "R" , 0.990 , 3 , "R" , 0.951 , 3 , "R" ),("M06-L/def2-TZVPP" , 0.976 , 1 , "D" , 0.995 , 1 , "D" , 0.956 , 1 , "D" ),("M06-L/ma-TZVP" , 0.977 , 1 , "R" , 0.991 , 1 , "R" , 0.952 , 1 , "R" ),("M06-L/maug-cc-pVTZ" , 0.977 , 1 , "R" , 0.991 , 1 , "R" , 0.952 , 1 , "R" ),("M06-L/MG3S" , 0.978 , 1 , "D" , 0.996 , 1 , "D" , 0.958 , 1 , "D" ),("M08-HX/6-31+G(d,p)" , 0.972 , 1 , "D" , 0.983 , 1 , "D" , 0.944 , 1 , "D" ),("M08-HX/aug-cc-pVTZ" , 0.975 , 1 , "R" , 0.989 , 1 , "R" , 0.950 , 1 , "R" ),("M08-HX/cc-pVTZ+" , 0.974 , 1 , "D" , 0.985 , 1 , "D" , 0.946 , 1 , "D" ),("M08-HX/def2-TZVPP" , 0.973 , 1 , "D" , 0.984 , 1 , "D" , 0.945 , 1 , "D" ),("M08-HX/jun-cc-pVTZ" , 0.974 , 6 , "D" , 0.986 , 6 , "D" , 0.947 , 6 , "D" ),("M08-HX/ma-TZVP" , 0.976 , 1 , "R" , 0.990 , 1 , "R" , 0.951 , 1 , "R" ),("M08-HX/maug-cc-pVTZ" , 0.976 , 1 , "R" , 0.990 , 1 , "R" , 0.951 , 1 , "R" ),("M08-HX/MG3S" , 0.973 , 1 , "D" , 0.984 , 1 , "D" , 0.946 , 1 , "D" ),("M08-SO/6-31+G(d,p)" , 0.979 , 1 , "D" , 0.989 , 1 , "D" , 0.951 , 1 , "D" ),("M08-SO/aug-cc-pVTZ" , 0.985 , 1 , "R" , 0.999 , 1 , "R" , 0.959 , 1 , "R" ),("M08-SO/cc-pVTZ+" , 0.982 , 1 , "D" , 0.995 , 1 , "D" , 0.956 , 1 , "D" ),("M08-SO/def2-TZVPP" , 0.980 , 1 , "D" , 0.993 , 1 , "D" , 0.954 , 1 , "D" ),("M08-SO/ma-TZVP" , 0.984 , 1 , "R" , 0.998 , 1 , "R" , 0.958 , 1 , "R" ),("M08-SO/maug-cc-pVTZ" , 0.983 , 1 , "R" , 0.997 , 1 , "R" , 0.957 , 1 , "R" ),("M08-SO/MG3" , 0.984 , 4 , "D" , 0.998 , 4 , "R" , 0.959 , 4 , "R" ),("M08-SO/MG3S" , 0.983 , 1 , "D" , 0.995 , 1 , "D" , 0.956 , 1 , "D" ),("M08-SO/MG3SXP" , 0.984 , 1 , "D" , 0.996 , 1 , "D" , 0.957 , 1 , "D" ),("MN12-L/MG3S" , 0.968 , 6 , "D" , 0.981 , 6 , "D" , 0.943 , 6 , "D" ),("MN12-SX/6-311++G(d,p)" , 0.976 , 6 , "D" , 0.986 , 6 , "D" , 0.947 , 6 , "D" ),("MN15-L/MG3S" , 0.977 , 1 , "D" , 0.991 , 1 , "R" , 0.952 , 1 , "R" ),("MN15-L/maug-cc-pVTZ" , 0.979 , 1 , "D" , 0.993 , 1 , "R" , 0.954 , 1 , "R" ),("MC3BB" , 0.965 , 1 , "C" , 0.979 , 1 , "R" , 0.940 , 1 , "R" ),("MC3MPW" , 0.964 , 1 , "C" , 0.977 , 1 , "R" , 0.939 , 1 , "R" ),("MC-QCISD/3" , 0.992 , 1 , "C" , 1.006 , 1 , "R" , 0.966 , 1 , "R" ),("MOHLYP/ma-TZVP" , 1.027 , 1 , "R" , 1.041 , 1 , "R" , 1.000 , 1 , "R" ),("MOHLYP/MG3S" , 1.022 , 1 , "R" , 1.036 , 1 , "R" , 0.995 , 1 , "R" ),("MP2(FC)/6-31+G(d,p)" , 0.968 , 1 , "C" , 0.982 , 1 , "R" , 0.943 , 1 , "R" ),("MP2(FC)/6-311G(d,p)" , 0.970 , 1 , "R" , 0.984 , 1 , "R" , 0.945 , 1 , "R" ),("MP2(FC)/6-31G(d)" , 0.964 , 1 , "R" , 0.977 , 1 , "R" , 0.939 , 1 , "R" ),("MP2(FC)/6-31G(d,p)" , 0.958 , 1 , "R" , 0.971 , 1 , "R" , 0.933 , 1 , "R" ),("MP2(FC)/cc-pVDZ" , 0.977 , 1 , "C" , 0.991 , 1 , "R" , 0.952 , 1 , "R" ),("MP2(FULL)/6-31G(d)" , 0.963 , 1 , "R" , 0.976 , 1 , "R" , 0.938 , 1 , "R" ),("MP4(SDQ)/jul-cc-pVTZ", 0.973 , 1 , "R" , 0.987 , 1 , "R" , 0.948 , 1 , "R" ),("MPW1B95/6-31+G(d,p)" , 0.970 , 1 , "C" , 0.984 , 1 , "R" , 0.945 , 1 , "R" ),("MPW1B95/MG3" , 0.970 , 1 , "C" , 0.984 , 1 , "R" , 0.945 , 1 , "R" ),("MPW1B95/MG3S" , 0.972 , 1 , "C" , 0.986 , 1 , "R" , 0.947 , 1 , "R" ),("MPW1K/6-31+G(d,p)" , 0.949 , 1 , "C" , 0.962 , 1 , "R" , 0.924 , 1 , "R" ),("MPW1K/ma-TZVP" , 0.956 , 1 , "R" , 0.969 , 1 , "R" , 0.931 , 1 , "R" ),("MPW1K/MG3" , 0.953 , 1 , "C" , 0.966 , 1 , "R" , 0.928 , 1 , "R" ),("MPW1K/MG3S" , 0.956 , 1 , "C" , 0.969 , 1 , "R" , 0.931 , 1 , "R" ),("MPW1K/MIDI!" , 0.953 , 1 , "R" , 0.966 , 1 , "R" , 0.928 , 1 , "R" ),("MPW1K/MIDIY" , 0.947 , 1 , "R" , 0.960 , 1 , "R" , 0.922 , 1 , "R" ),("MPW3LYP/6-31+G(d,p)" , 0.980 , 1 , "C" , 0.994 , 1 , "R" , 0.955 , 1 , "R" ),("MPW3LYP/6-311+G(2d,p)" , 0.986 , 1 , "R" , 1.000 , 1 , "R" , 0.960 , 1 , "R" ),("MPW3LYP/6-31G(d)" , 0.976 , 1 , "R" , 0.990 , 1 , "R" , 0.951 , 1 , "R" ),("MPW3LYP/ma-TZVP" , 0.986 , 1 , "R" , 1.000 , 1 , "R" , 0.960 , 1 , "R" ),("MPW3LYP/MG3S" , 0.982 , 1 , "C" , 0.996 , 1 , "R" , 0.956 , 1 , "R" ),("MPW74/6-311+G(d,p)" , 0.912 , 2 , "C" , 0.888 , 2 , "R" , 0.925 , 2 , "R" ),("MPW76/MG3S" , 0.909 , 2 , "C" , 0.885 , 2 , "R" , 0.922 , 2 , "R" ),("MPWB1K/6-31+G(d,p)" , 0.951 , 1 , "C" , 0.964 , 1 , "R" , 0.926 , 1 , "R" ),("MPWB1K/MG3S" , 0.954 , 1 , "C" , 0.967 , 1 , "R" , 0.929 , 1 , "R" ),("MPWLYP1M/ma-TZVP" , 1.009 , 1 , "R" , 1.023 , 1 , "R" , 0.983 , 1 , "R" ),("OreLYP/ma-TZVP" , 1.010 , 7 , "D" , 1.024 , 7 , "D" , 0.984 , 7 , "D" ),("OreLYP/def2-TZVP" , 1.008 , 7 , "D" , 1.023 , 7 , "D" , 0.982 , 7 , "D" ),("PBE/def2-TZVP" , 1.011 , 3 , "R" , 1.026 , 3 , "R" , 0.985 , 3 , "R" ),("PBE/MG3S" , 1.010 , 1 , "D" , 1.025 , 1 , "D" , 0.985 , 1 , "D" ),("PBE/ma-TZVP" , 1.014 , 1 , "D" , 1.028 , 1 , "D" , 0.987 , 1 , "D" ),("PBE0/MG3S" , 0.975 , 1 , "D" , 0.989 , 1 , "D" , 0.950 , 1 , "D" ),("PBE1KCIS/MG3" , 0.981 , 1 , "C" , 0.995 , 1 , "R" , 0.955 , 1 , "R" ),("PBE1KCIS/MG3S" , 0.981 , 1 , "C" , 0.995 , 1 , "R" , 0.955 , 1 , "R" ),("PM3" , 0.940 , 1 , "R" , 0.953 , 1 , "R" , 0.916 , 1 , "R" ),("PM6" , 1.078 , 1 , "R" , 1.093 , 1 , "R" , 1.050 , 1 , "R" ),("PW6B95/6-31+G(d,p)" , 0.970 , 1 , "C" , 0.984 , 1 , "R" , 0.945 , 1 , "R" ),("QCISD(FC)/6-31G(d)" , 0.973 , 1 , "R" , 0.987 , 1 , "R" , 0.948 , 1 , "R" ),("revTPSS/def2-TZVP" , 0.998 , 7 , "D" , 1.012 , 7 , "D" , 0.972 , 7 , "D" ),("revTPSS/ma-TZVP" , 0.999 , 7 , "D" , 1.013 , 7 , "D" , 0.973 , 7 , "D" ),("SOGGA/ma-TZVP" , 1.017 , 1 , "R" , 1.031 , 1 , "R" , 0.991 , 1 , "R" ),("tHCTHhyb/ma-TZVP" , 0.989 , 1 , "R" , 1.003 , 1 , "R" , 0.963 , 1 , "R" ),("TPSS1KCIS/def2-TZVP" , 0.982 , 1 , "R" , 0.996 , 1 , "R" , 0.956 , 1 , "R" ),("TPSS1KCIS/ma-TZVP" , 0.983 , 1 , "R" , 0.997 , 1 , "R" , 0.957 , 1 , "R" ),("TPSSh/MG3S" , 0.984 , 1 , "D" , 1.002 , 1 , "D" , 0.963 , 1 , "D" ),("VSXC/MG3S" , 0.986 , 1 , "D" , 1.001 , 1 , "D" , 0.962 , 1 , "D" ),("wB97/def2-TZVP", 0.969 , 1 , "R" , 0.983 , 1 , "R" , 0.944 , 1 , "R" ),("wB97/ma-TZVP", 0.970 , 1 , "R" , 0.984 , 1 , "R" , 0.945 , 1 , "R" ),("wB97X/def2-TZVP", 0.970 , 1 , "R" , 0.984 , 1 , "R" , 0.945 , 1 , "R" ),("wB97X/ma-TZVP" , 0.971 , 1 , "R" , 0.985 , 1 , "R" , 0.946 , 1 , "R" ),("wB97X-D/def2-TZVP", 0.975 , 1 , "R" , 0.989 , 1 , "R" , 0.950 , 1 , "R" ),("wB97X-D/ma-TZVP", 0.975 , 1 , "R" , 0.989 , 1 , "R" , 0.950 , 1 , "R" ),("wB97X-D/maug-cc-pVTZ", 0.974 , 1 , "R" , 0.988 , 1 , "R" , 0.949 , 1 , "R" ),("X1B95/6-31+G(d,p)" , 0.968 , 1 , "C" , 0.982 , 1 , "R" , 0.943 , 1 , "R" ),("X1B95/MG3S" , 0.971 , 1 , "C" , 0.985 , 1 , "R" , 0.946 , 1 , "R" ),("XB1K/6-31+G(d,p)" , 0.952 , 1 , "C" , 0.965 , 1 , "R" , 0.927 , 1 , "R" ),("XB1K/MG3S" , 0.955 , 1 , "C" , 0.968 , 1 , "R" , 0.930 , 1 , "R" )],dtype=[('level', Str_char%30),('zpe_fac', 'f4'), ('zpe_ref', 'i4'), ('zpe_meth', Str_char%1), ('harm_fac', 'f4'), ('harm_ref', 'i4'), ('harm_meth', Str_char%1), ('fund_fac', 'f4'), ('fund_ref', 'i4'), ('fund_meth', Str_char%1)]) +scaling_data = np.array([('AM1', 0.948, 1, 'R', 0.961, 1, 'R', 0.923, 1, 'R'), ('B1B95/6-31+G(d,p)', 0.971, 1, 'C', 0.985, 1, 'R', 0.946, 1, 'R'), ('B1B95/MG3S', 0.973, 1, 'C', 0.987, 1, 'R', 0.948, 1, 'R'), ('B1LYP/MG3S', 0.978, 1, 'D', 0.994, 1, 'D', 0.955, 1, 'D'), ('B3LYP/6-31G(2df,2p)', 0.981, 1, 'C', 0.995, 1, 'R', 0.955, 1, 'R'), ('B3LYP/6-31G(d)', 0.977, 1, 'R', 0.991, 1, 'R', 0.952, 1, 'R'), ('B3LYP/aug-cc-pVTZ', 0.985, 3, 'R', 0.999, 3, 'R', 0.959, 3, 'R'), ('B3LYP/def2TZVP', 0.985, 3, 'R', 0.999, 3, 'R', 0.959, 3, 'R'), ('B3LYP/ma-TZVP', 0.986, 1, 'R', 1.0, 1, 'R', 0.96, 1, 'R'), ('B3LYP/MG3S', 0.983, 1, 'D', 0.998, 1, 'D', 0.96, 1, 'D'), ('B3P86/6-31G(d)', 0.971, 1, 'R', 0.985, 1, 'R', 0.946, 1, 'R'), ('B3PW91/6-31G(d)', 0.972, 1, 'R', 0.986, 1, 'R', 0.947, 1, 'R'), ('B973/def2TZVP', 0.974, 8, 'D', 0.988, 8, 'R', 0.949, 8, 'R'), ('B973/ma-TZVP', 0.975, 1, 'R', 0.989, 1, 'R', 0.95, 1, 'R'), ('B973/MG3S', 0.972, 1, 'D', 0.986, 1, 'D', 0.947, 1, 'D'), ('B98/def2TZVP', 0.984, 1, 'R', 0.998, 1, 'R', 0.958, 1, 'R'), ('B98/ma-TZVP', 0.985, 1, 'R', 0.999, 1, 'R', 0.959, 1, 'R'), ('B98/MG3S', 0.982, 1, 'D', 0.995, 1, 'D', 0.956, 1, 'D'), ('BB1K/6-31+G(d,p)', 0.954, 1, 'C', 0.967, 1, 'R', 0.929, 1, 'R'), ('BB1K/MG3S', 0.957, 1, 'C', 0.97, 1, 'R', 0.932, 1, 'R'), ('BB95/6-31+G(d,p)', 1.011, 1, 'C', 1.025, 1, 'R', 0.985, 1, 'R'), ('BB95/MG3S', 1.012, 1, 'C', 1.026, 1, 'R', 0.986, 1, 'R'), ('BLYP/6-311G(df,p)', 1.013, 1, 'R', 1.027, 1, 'R', 0.987, 1, 'R'), ('BLYP/6-31G(d)', 1.009, 1, 'R', 1.023, 1, 'R', 0.983, 1, 'R'), ('BLYP/MG3S', 1.013, 1, 'D', 1.031, 1, 'D', 0.991, 1, 'D'), ('BMC-CCSD', 0.985, 1, 'D', 1.001, 1, 'D', 0.962, 1, 'D'), ('BMK/ma-TZVP', 0.972, 1, 'R', 0.986, 1, 'R', 0.947, 1, 'R'), ('BMK/MG3S', 0.971, 1, 'D', 0.984, 1, 'D', 0.945, 1, 'D'), ('BP86/6-31G(d)', 1.007, 1, 'R', 1.021, 1, 'R', 0.981, 1, 'R'), ('BP86/ma-TZVP', 1.014, 1, 'R', 1.028, 1, 'R', 0.988, 1, 'R'), ('BPW60/6-311+G(d,p)', 0.934, 2, 'C', 0.91, 2, 'R', 0.947, 2, 'R'), ('BPW63/MG3S', 0.923, 2, 'C', 0.899, 2, 'R', 0.936, 2, 'R'), ('CAM-B3LYP/ma-TZVP', 0.976, 1, 'R', 0.99, 1, 'R', 0.951, 1, 'R'), ('CCSD(T)/jul-cc-pVTZ', 0.984, 1, 'R', 0.998, 1, 'R', 0.958, 1, 'R'), ('CCSD(T)/aug-cc-pVTZ', 0.987, 1, 'R', 1.001, 1, 'R', 0.961, 1, 'R'), ('CCSD(T)-F12/jul-cc-pVTZ', 0.981, 1, 'R', 0.995, 1, 'R', 0.955, 1, 'R'), ('CCSD(T)-F12a/cc-pVDZ-F12', 0.983, 11, 'R', 0.997, 11, 'R', 0.957, 11, 'R'), ('CCSD(T)-F12a/cc-pVTZ-F12', 0.984, 1, 'R', 0.998, 1, 'R', 0.958, 1, 'R'), ('CCSD(T)-F12b/VQZF12//CCSD(T)-F12a/TZF', 0.984, 13, 'R', 0.998, 13, 'R', 0.958, 13, 'R'), ('CCSD(T)-F12b/VQZF12//CCSD(T)-F12a/DZF', 0.983, 13, 'R', 0.997, 13, 'R', 0.957, 13, 'R'), ('CCSD/jul-cc-pVTZ', 0.973, 1, 'R', 0.987, 1, 'R', 0.948, 1, 'R'), ('CCSD-F12/jul-cc-pVTZ', 0.971, 1, 'R', 0.985, 1, 'R', 0.946, 1, 'R'), ('G96LYP80/6-311+G(d,p)', 0.911, 2, 'C', 0.887, 2, 'R', 0.924, 2, 'R'), ('G96LYP82/MG3S', 0.907, 2, 'C', 0.883, 2, 'R', 0.92, 2, 'R'), ('GAM/def2TZVP', 0.98, 7, 'D', 0.994, 7, 'D', 0.955, 7, 'D'), ('GAM/ma-TZVP', 0.981, 7, 'D', 0.995, 7, 'D', 0.956, 7, 'D'), ('HF/3-21G', 0.919, 1, 'R', 0.932, 1, 'R', 0.895, 1, 'R'), ('HF/6-31+G(d)', 0.911, 1, 'R', 0.924, 1, 'R', 0.887, 1, 'R'), ('HF/6-31+G(d,p)', 0.915, 1, 'C', 0.928, 1, 'R', 0.891, 1, 'R'), ('HF/6-311G(d,p)', 0.92, 1, 'R', 0.933, 1, 'R', 0.896, 1, 'R'), ('HF/6-311G(df,p)', 0.92, 1, 'R', 0.933, 1, 'R', 0.896, 1, 'R'), ('HF/6-31G(d)', 0.909, 1, 'R', 0.922, 1, 'R', 0.885, 1, 'R'), ('HF/6-31G(d,p)', 0.913, 1, 'R', 0.926, 1, 'R', 0.889, 1, 'R'), ('HF/MG3S', 0.919, 1, 'D', 0.932, 1, 'D', 0.895, 1, 'D'), ('HFLYP/MG3S', 0.899, 1, 'D', 0.912, 1, 'D', 0.876, 1, 'D'), ('HSEh1PBE/ma-TZVP', 0.979, 1, 'R', 0.993, 1, 'R', 0.954, 1, 'R'), ('M05/aug-cc-pVTZ', 0.978, 1, 'R', 0.992, 1, 'R', 0.953, 1, 'R'), ('M05/def2TZVP', 0.978, 3, 'R', 0.991, 3, 'R', 0.952, 3, 'R'), ('M05/ma-TZVP', 0.979, 1, 'R', 0.993, 1, 'R', 0.954, 1, 'R'), ('M05/maug-cc-pVTZ', 0.978, 1, 'R', 0.992, 1, 'R', 0.953, 1, 'R'), ('M05/MG3S', 0.977, 1, 'D', 0.989, 1, 'D', 0.951, 1, 'D'), ('M052X/6-31+G(d,p)', 0.961, 1, 'D', 0.974, 1, 'D', 0.936, 1, 'D'), ('M052X/aug-cc-pVTZ', 0.964, 1, 'R', 0.977, 1, 'R', 0.939, 1, 'R'), ('M052X/def2TZVPP', 0.962, 1, 'D', 0.976, 1, 'D', 0.938, 1, 'D'), ('M052X/ma-TZVP', 0.965, 1, 'R', 0.979, 1, 'R', 0.94, 1, 'R'), ('M052X/maug-cc-pVTZ', 0.964, 1, 'R', 0.977, 1, 'R', 0.939, 1, 'R'), ('M052X/MG3S', 0.962, 1, 'D', 0.975, 1, 'D', 0.937, 1, 'D'), ('M06/6-31+G(d,p)', 0.98, 1, 'D', 0.989, 1, 'D', 0.95, 1, 'D'), ('M06/aug-cc-pVTZ', 0.984, 1, 'R', 0.998, 1, 'R', 0.958, 1, 'R'), ('M06/def2TZVP', 0.982, 3, 'R', 0.996, 3, 'R', 0.956, 3, 'R'), ('M06/def2TZVPP', 0.979, 1, 'D', 0.992, 1, 'D', 0.953, 1, 'D'), ('M06/ma-TZVP', 0.982, 1, 'R', 0.996, 1, 'R', 0.956, 1, 'R'), ('M06/maug-cc-pVTZ', 0.982, 1, 'R', 0.996, 1, 'R', 0.956, 1, 'R'), ('M06/MG3S', 0.981, 1, 'D', 0.994, 1, 'D', 0.955, 1, 'D'), ('M062X/6-31+G(d,p)', 0.967, 1, 'D', 0.979, 1, 'D', 0.94, 1, 'D'), ('M062X/6-311+G(d,p)', 0.97, 5, 'D', 0.983, 5, 'R', 0.944, 5, 'R'), ('M062X/6-311++G(d,p)', 0.97, 5, 'D', 0.983, 5, 'R', 0.944, 5, 'R'), ('M062X/aug-cc-pVDZ', 0.979, 14, 'D', 0.993, 14, 'R', 0.954, 14, 'R'), ('M062X/aug-cc-pVTZ', 0.971, 1, 'D', 0.985, 1, 'D', 0.946, 1, 'D'), ('M062X/def2TZVP', 0.971, 7, 'D', 0.984, 7, 'D', 0.946, 7, 'D'), ('M062X/def2QZVP', 0.97, 7, 'D', 0.983, 7, 'D', 0.945, 7, 'D'), ('M062X/def2TZVPP', 0.97, 1, 'D', 0.983, 1, 'D', 0.945, 1, 'D'), ('M062X/jul-cc-pVDZ', 0.977, 14, 'D', 0.991, 14, 'R', 0.952, 14, 'R'), ('M062X/jul-cc-pVTZ', 0.971, 14, 'D', 0.985, 14, 'R', 0.946, 14, 'R'), ('M062X/jun-cc-pVDZ', 0.976, 14, 'D', 0.99, 14, 'R', 0.951, 14, 'R'), ('M062X/jun-cc-pVTZ', 0.971, 14, 'D', 0.985, 14, 'R', 0.946, 14, 'R'), ('M062X/ma-TZVP', 0.972, 1, 'R', 0.986, 1, 'R', 0.947, 1, 'R'), ('M062X/maug-cc-pV(T+d)Z', 0.971, 1, 'D', 0.984, 1, 'D', 0.945, 1, 'D'), ('M062X/MG3S', 0.97, 1, 'D', 0.982, 1, 'D', 0.944, 1, 'D'), ('M06HF/6-31+G(d,p)', 0.954, 1, 'D', 0.969, 1, 'D', 0.931, 1, 'D'), ('M06HF/aug-cc-pVTZ', 0.961, 1, 'R', 0.974, 1, 'R', 0.936, 1, 'R'), ('M06HF/def2TZVPP', 0.958, 1, 'D', 0.97, 1, 'D', 0.932, 1, 'D'), ('M06HF/ma-TZVP', 0.957, 1, 'R', 0.97, 1, 'R', 0.932, 1, 'R'), ('M06HF/maug-cc-pVTZ', 0.959, 1, 'R', 0.972, 1, 'R', 0.934, 1, 'R'), ('M06HF/MG3S', 0.955, 1, 'D', 0.967, 1, 'D', 0.93, 1, 'D'), ('M06L/6-31G(d,p)', 0.977, 15, 'D', 0.991, 15, 'R', 0.952, 15, 'R'), ('M06L/6-31+G(d,p)', 0.978, 1, 'D', 0.992, 1, 'D', 0.953, 1, 'D'), ('M06L/aug-cc-pVTZ', 0.98, 1, 'R', 0.994, 1, 'R', 0.955, 1, 'R'), ('M06L/aug-cc-pV(T+d)Z', 0.98, 9, 'R', 0.994, 9, 'R', 0.955, 9, 'R'), ('M06L/aug-cc-pVTZ-pp', 0.98, 9, 'R', 0.994, 9, 'R', 0.955, 9, 'R'), ('M06L(DKH2)/aug-cc-pwcVTZ-DK', 0.985, 1, 'D', 0.999, 1, 'R', 0.959, 1, 'R'), ('M06L/def2TZVP', 0.976, 3, 'R', 0.99, 3, 'R', 0.951, 3, 'R'), ('M06L/def2TZVPP', 0.976, 1, 'D', 0.995, 1, 'D', 0.956, 1, 'D'), ('M06L/ma-TZVP', 0.977, 1, 'R', 0.991, 1, 'R', 0.952, 1, 'R'), ('M06L/maug-cc-pVTZ', 0.977, 1, 'R', 0.991, 1, 'R', 0.952, 1, 'R'), ('M06L/MG3S', 0.978, 1, 'D', 0.996, 1, 'D', 0.958, 1, 'D'), ('M08HX/6-31+G(d,p)', 0.972, 1, 'D', 0.983, 1, 'D', 0.944, 1, 'D'), ('M08HX/aug-cc-pVTZ', 0.975, 1, 'R', 0.989, 1, 'R', 0.95, 1, 'R'), ('M08HX/cc-pVTZ+', 0.974, 1, 'D', 0.985, 1, 'D', 0.946, 1, 'D'), ('M08HX/def2TZVPP', 0.973, 1, 'D', 0.984, 1, 'D', 0.945, 1, 'D'), ('M08HX/jun-cc-pVTZ', 0.974, 6, 'D', 0.986, 6, 'D', 0.947, 6, 'D'), ('M08HX/ma-TZVP', 0.976, 1, 'R', 0.99, 1, 'R', 0.951, 1, 'R'), ('M08HX/maug-cc-pVTZ', 0.976, 1, 'R', 0.99, 1, 'R', 0.951, 1, 'R'), ('M08HX/MG3S', 0.973, 1, 'D', 0.984, 1, 'D', 0.946, 1, 'D'), ('M08SO/6-31+G(d,p)', 0.979, 1, 'D', 0.989, 1, 'D', 0.951, 1, 'D'), ('M08SO/aug-cc-pVTZ', 0.985, 1, 'R', 0.999, 1, 'R', 0.959, 1, 'R'), ('M08SO/cc-pVTZ+', 0.982, 1, 'D', 0.995, 1, 'D', 0.956, 1, 'D'), ('M08SO/def2TZVPP', 0.98, 1, 'D', 0.993, 1, 'D', 0.954, 1, 'D'), ('M08SO/ma-TZVP', 0.984, 1, 'R', 0.998, 1, 'R', 0.958, 1, 'R'), ('M08SO/maug-cc-pVTZ', 0.983, 1, 'R', 0.997, 1, 'R', 0.957, 1, 'R'), ('M08SO/MG3', 0.984, 4, 'D', 0.998, 4, 'R', 0.959, 4, 'R'), ('M08SO/MG3S', 0.983, 1, 'D', 0.995, 1, 'D', 0.956, 1, 'D'), ('M08SO/MG3SXP', 0.984, 1, 'D', 0.996, 1, 'D', 0.957, 1, 'D'), ('M11L/maug-cc-pVTZ', 0.988, 16, 'D', 1.002, 16, 'R', 0.962, 16, 'R'), ('MN11-L/MG3S', 0.985, 16, 'D', 0.999, 16, 'R', 0.959, 16, 'R'), ('MN12L/jul-cc-pVDZ', 0.974, 14, 'R', 0.988, 14, 'R', 0.95, 14, 'R'), ('MN12L/MG3S', 0.968, 6, 'D', 0.981, 6, 'D', 0.943, 6, 'D'), ('MN12SX/6-311++G(d,p)', 0.976, 6, 'D', 0.986, 6, 'D', 0.947, 6, 'D'), ('MN12SX/jul-cc-pVDZ', 0.979, 14, 'R', 0.993, 14, 'R', 0.954, 14, 'R'), ('MN15L/MG3S', 0.977, 1, 'D', 0.991, 1, 'R', 0.952, 1, 'R'), ('MN15L/maug-cc-pVTZ', 0.979, 1, 'D', 0.993, 1, 'R', 0.954, 1, 'R'), ('MC3BB', 0.965, 1, 'C', 0.979, 1, 'R', 0.94, 1, 'R'), ('MC3MPW', 0.964, 1, 'C', 0.977, 1, 'R', 0.939, 1, 'R'), ('MC-QCISD/3', 0.992, 1, 'C', 1.006, 1, 'R', 0.966, 1, 'R'), ('MOHLYP/ma-TZVP', 1.027, 1, 'R', 1.041, 1, 'R', 1.0, 1, 'R'), ('MOHLYP/MG3S', 1.022, 1, 'R', 1.036, 1, 'R', 0.995, 1, 'R'), ('MP2(FC)/6-31+G(d,p)', 0.968, 1, 'C', 0.982, 1, 'R', 0.943, 1, 'R'), ('MP2(FC)/6-311G(d,p)', 0.97, 1, 'R', 0.984, 1, 'R', 0.945, 1, 'R'), ('MP2(FC)/6-31G(d)', 0.964, 1, 'R', 0.977, 1, 'R', 0.939, 1, 'R'), ('MP2(FC)/6-31G(d,p)', 0.958, 1, 'R', 0.971, 1, 'R', 0.933, 1, 'R'), ('MP2(FC)/cc-pVDZ', 0.977, 1, 'C', 0.991, 1, 'R', 0.952, 1, 'R'), ('MP2(FC)/cc-pVTZ', 0.975, 1, 'D', 0.992, 1, 'D', 0.953, 1, 'D'), ('MP2(FULL)/6-31G(d)', 0.963, 1, 'R', 0.976, 1, 'R', 0.938, 1, 'R'), ('MP4(SDQ)/jul-cc-pVTZ', 0.973, 1, 'R', 0.987, 1, 'R', 0.948, 1, 'R'), ('MPW1B95/6-31+G(d,p)', 0.97, 1, 'C', 0.984, 1, 'R', 0.945, 1, 'R'), ('MPW1B95/MG3', 0.97, 1, 'C', 0.984, 1, 'R', 0.945, 1, 'R'), ('MPW1B95/MG3S', 0.972, 1, 'C', 0.986, 1, 'R', 0.947, 1, 'R'), ('MPW1K/6-31+G(d,p)', 0.949, 1, 'C', 0.962, 1, 'R', 0.924, 1, 'R'), ('MPW1K/aug-cc-PDTZ', 0.959, 14, 'R', 0.972, 14, 'R', 0.934, 14, 'R'), ('MPW1K/aug-cc-PVTZ', 0.955, 14, 'R', 0.968, 14, 'R', 0.93, 14, 'R'), ('MPW1K/jul-cc-pVDZ', 0.957, 14, 'R', 0.97, 14, 'R', 0.932, 14, 'R'), ('MPW1K/jul-cc-pVTZ', 0.954, 14, 'R', 0.967, 14, 'R', 0.929, 14, 'R'), ('MPW1K/jun-cc-pVDZ', 0.955, 14, 'R', 0.968, 14, 'R', 0.93, 14, 'R'), ('MPW1K/jun-cc-pVTZ', 0.954, 14, 'R', 0.967, 14, 'R', 0.929, 14, 'R'), ('MPW1K/ma-TZVP', 0.956, 1, 'R', 0.969, 1, 'R', 0.931, 1, 'R'), ('MPW1K/MG3', 0.953, 1, 'C', 0.966, 1, 'R', 0.928, 1, 'R'), ('MPW1K/MG3S', 0.956, 1, 'C', 0.969, 1, 'R', 0.931, 1, 'R'), ('MPW1K/MIDI!', 0.953, 1, 'R', 0.966, 1, 'R', 0.928, 1, 'R'), ('MPW1K/MIDIY', 0.947, 1, 'R', 0.96, 1, 'R', 0.922, 1, 'R'), ('MPW3LYP/6-31+G(d,p)', 0.98, 1, 'C', 0.994, 1, 'R', 0.955, 1, 'R'), ('MPW3LYP/6-311+G(2d,p)', 0.986, 1, 'R', 1.0, 1, 'R', 0.96, 1, 'R'), ('MPW3LYP/6-31G(d)', 0.976, 1, 'R', 0.99, 1, 'R', 0.951, 1, 'R'), ('MPW3LYP/ma-TZVP', 0.986, 1, 'R', 1.0, 1, 'R', 0.96, 1, 'R'), ('MPW3LYP/MG3S', 0.982, 1, 'C', 0.996, 1, 'R', 0.956, 1, 'R'), ('MPW74/6-311+G(d,p)', 0.912, 2, 'C', 0.888, 2, 'R', 0.925, 2, 'R'), ('MPW76/MG3S', 0.909, 2, 'C', 0.885, 2, 'R', 0.922, 2, 'R'), ('MPWB1K/6-31+G(d,p)', 0.951, 1, 'C', 0.964, 1, 'R', 0.926, 1, 'R'), ('MPWB1K/MG3S', 0.954, 1, 'C', 0.967, 1, 'R', 0.929, 1, 'R'), ('MPWLYP1M/ma-TZVP', 1.009, 1, 'R', 1.023, 1, 'R', 0.983, 1, 'R'), ('MW3.2//CCSD(T)-F12a/TZF', 0.984, 13, 'R', 0.998, 13, 'R', 0.958, 13, 'R'), ('OreLYP/ma-TZVP', 1.01, 7, 'D', 1.024, 7, 'D', 0.984, 7, 'D'), ('OreLYP/def2TZVP', 1.008, 7, 'D', 1.023, 7, 'D', 0.982, 7, 'D'), ('PBE/def2TZVP', 1.011, 3, 'R', 1.026, 3, 'R', 0.985, 3, 'R'), ('PBE/MG3S', 1.01, 1, 'D', 1.025, 1, 'D', 0.985, 1, 'D'), ('PBE/ma-TZVP', 1.014, 1, 'D', 1.028, 1, 'D', 0.987, 1, 'D'), ('PBE0/MG3S', 0.975, 1, 'D', 0.989, 1, 'D', 0.95, 1, 'D'), ('PBE1KCIS/MG3', 0.981, 1, 'C', 0.995, 1, 'R', 0.955, 1, 'R'), ('PBE1KCIS/MG3S', 0.981, 1, 'C', 0.995, 1, 'R', 0.955, 1, 'R'), ('PM3', 0.94, 1, 'R', 0.953, 1, 'R', 0.916, 1, 'R'), ('PM6', 1.078, 1, 'R', 1.093, 1, 'R', 1.05, 1, 'R'), ('PW6B95/def2TZVP', 0.974, 8, 'R', 0.988, 8, 'R', 0.949, 8, 'R'), ('PWB6K/cc-pVDZ', 0.953, 12, 'D', 0.966, 12, 'R', 0.928, 12, 'R'), ('QCISD/cc-pVTZ', 0.975, 11, 'R', 0.989, 11, 'R', 0.95, 11, 'R'), ('QCISD/MG3S', 0.978, 10, 'R', 0.992, 10, 'R', 0.953, 10, 'R'), ('QCISD(FC)/6-31G(d)', 0.973, 1, 'R', 0.987, 1, 'R', 0.948, 1, 'R'), ('QCISD(T)/aug-cc-pVQZ', 0.989, 10, 'R', 1.003, 10, 'R', 0.963, 10, 'R'), ('revTPSS/def2TZVP', 0.998, 7, 'D', 1.012, 7, 'D', 0.972, 7, 'D'), ('revTPSS/ma-TZVP', 0.999, 7, 'D', 1.013, 7, 'D', 0.973, 7, 'D'), ('SOGGA/ma-TZVP', 1.017, 1, 'R', 1.031, 1, 'R', 0.991, 1, 'R'), ('THCTHhyb/ma-TZVP', 0.989, 1, 'R', 1.003, 1, 'R', 0.963, 1, 'R'), ('TPSS1KCIS/def2TZVP', 0.982, 1, 'R', 0.996, 1, 'R', 0.956, 1, 'R'), ('TPSS1KCIS/ma-TZVP', 0.983, 1, 'R', 0.997, 1, 'R', 0.957, 1, 'R'), ('TPSSh/MG3S', 0.984, 1, 'D', 1.002, 1, 'D', 0.963, 1, 'D'), ('VSXC/MG3S', 0.986, 1, 'D', 1.001, 1, 'D', 0.962, 1, 'D'), ('wB97/def2TZVP', 0.969, 1, 'R', 0.983, 1, 'R', 0.944, 1, 'R'), ('wB97/ma-TZVP', 0.97, 1, 'R', 0.984, 1, 'R', 0.945, 1, 'R'), ('wB97X/def2TZVP', 0.97, 1, 'R', 0.984, 1, 'R', 0.945, 1, 'R'), ('wB97X/ma-TZVP', 0.971, 1, 'R', 0.985, 1, 'R', 0.946, 1, 'R'), ('wB97XD/def2TZVP', 0.975, 1, 'R', 0.989, 1, 'R', 0.95, 1, 'R'), ('wB97XD/ma-TZVP', 0.975, 1, 'R', 0.989, 1, 'R', 0.95, 1, 'R'), ('wB97XD/maug-cc-pVTZ', 0.974, 1, 'R', 0.988, 1, 'R', 0.949, 1, 'R'), ('W3X//CCSD(T)-F12a/TZF', 0.984, 13, 'R', 0.998, 13, 'R', 0.958, 13, 'R'), ('W3XL//CCSD(T)-F12a/TZF', 0.984, 13, 'R', 0.998, 13, 'R', 0.958, 13, 'R'), ('W3XL//QCISD/STZ', 0.973, 13, 'R', 0.987, 13, 'R', 0.948, 13, 'R'), ('X1B95/6-31+G(d,p)', 0.968, 1, 'C', 0.982, 1, 'R', 0.943, 1, 'R'), ('X1B95/MG3S', 0.971, 1, 'C', 0.985, 1, 'R', 0.946, 1, 'R'), ('XB1K/6-31+G(d,p)', 0.952, 1, 'C', 0.965, 1, 'R', 0.927, 1, 'R'), ('XB1K/MG3S', 0.955, 1, 'C', 0.968, 1, 'R', 0.93, 1, 'R')], dtype=[('level', Str_char%40),('zpe_fac', 'f4'), ('zpe_ref', 'i4'), ('zpe_meth', Str_char%1), ('harm_fac', 'f4'), ('harm_ref', 'i4'), ('harm_meth', Str_char%1), ('fund_fac', 'f4'), ('fund_ref', 'i4'), ('fund_meth', Str_char%1)]) + +ScalingData = namedtuple("ScalingData", ['level_basis', 'zpe_fac', 'zpe_ref', 'zpe_meth', 'harm_fac', 'harm_ref', 'harm_meth', 'fund_fac', 'fund_ref', 'fund_meth']) + +scaling_data_dict, scaling_data_dict_mod = {}, {} +for row in scaling_data: + level_basis, zpe_fac, zpe_ref, zpe_meth, harm_fac, harm_ref, harm_meth, fund_fac, fund_ref, fund_meth = row + data = ScalingData(*row) + scaling_data_dict[level_basis.upper()] = scaling_data_dict_mod[level_basis.replace("-", "").upper()] = data diff --git a/meta.yaml b/meta.yaml index 1325d03..ccb85ab 100644 --- a/meta.yaml +++ b/meta.yaml @@ -1,5 +1,5 @@ {% set name = "goodvibes" %} -{% set version = "2.0.3" %} +{% set version = "3.0.0" %} package: name: "{{ name|lower }}" diff --git a/setup.py b/setup.py index 5969f64..f935f0b 100644 --- a/setup.py +++ b/setup.py @@ -10,8 +10,8 @@ setup( name = 'goodvibes', packages = ['goodvibes'], - version = '2.0.3', - description = 'Calculates quasi-harmonic free energies from Gaussian output files with temperature and haptic corrections', + version = '3.0.0', + description = 'A python program to compute corrections to thermochemical data from frequency calculations', long_description=long_description, long_description_content_type='text/markdown', author = 'Paton Research Group', @@ -19,7 +19,13 @@ url = 'https://github.com/bobbypaton/goodvibes', download_url = 'https://github.com/bobbypaton/GoodVibes/archive/2.0.3.zip', keywords = ['compchem', 'thermochemistry', 'gaussian', 'vibrational-entropies', 'temperature'], - classifiers = [], + classifiers = [ + 'Intended Audience :: Chemists', + 'Programming Language :: Python :: 2.6', + 'Programming Language :: Python :: 2.7', + 'Programming Language :: Python :: 3.5', + 'Programming Language :: Python :: 3.6', + 'Programming Language :: Python :: 3.7',], install_requires=["numpy", ], python_requires='>=2.6', include_package_data=True, diff --git a/tests/test_goodvibes.py b/tests/test_goodvibes.py index f14766f..86d0088 100644 --- a/tests/test_goodvibes.py +++ b/tests/test_goodvibes.py @@ -3,14 +3,15 @@ import os import pytest +import math from goodvibes import GoodVibes as GV from conftest import datapath +from goodvibes.media import solvents - -@pytest.mark.parametrize("path, QH, temp, E, ZPE, H, TS, TqhS, G, qhG", [ +@pytest.mark.parametrize("path, QS, temp, E, ZPE, H, TS, TqhS, G, qhG", [ # Grimme, 298.15K - ('Al_298K.out', 'grimme', 298.15, -242.328708, 0.000000, -242.326347, 0.017670, 0.017670, -242.344018, -242.344018), - ('Al_400K.out', 'grimme', 298.15, -242.328708, 0.000000, -242.326347, 0.017670, 0.017670, -242.344018, -242.344018), + ('Al_298K.out', 'grimme', 298.15, -242.328708, 0.000000, -242.326347, 0.017670, 0.017670, -242.344018, -242.344018), + ('Al_400K.out', 'grimme', 298.15, -242.328708, 0.000000, -242.326347, 0.017670, 0.017670, -242.344018, -242.344018), ('allene.out', 'grimme', 298.15, -116.569605, 0.053913, -116.510916, 0.027618, 0.027621, -116.538534, -116.538537), ('CuCN.out', 'grimme', 298.15, -289.005463, 0.006594, -288.994307, 0.025953, 0.025956, -289.020260, -289.020264), ('ethane.out', 'grimme', 298.15, -79.830421, 0.075238, -79.750770, 0.027523, 0.027525, -79.778293, -79.778295), @@ -57,33 +58,101 @@ ('HCN_triplet.out', 'truhlar', 100.0, -93.153787, 0.012567, -93.140111, 0.006803, 0.006803, -93.146915, -93.146915), ('methylaniline.out', 'truhlar', 100.0, -326.664901, 0.142118, -326.521226, 0.009864, 0.009864, -326.531090, -326.531090), ]) -def test_all(path, QH, temp, E, ZPE, H, TS, TqhS, G, qhG): +def test_QS(path, QS, temp, E, ZPE, H, TS, TqhS, G, qhG): + # Defaults, no temp interval, no conc interval + path = datapath(path) + conc = GV.ATMOS / (GV.GAS_CONSTANT * temp) + QH, s_freq_cutoff, h_freq_cutoff, freq_scale_factor, solv, spc, invert, d3 = False, 100.0, 100.0, 1.0, 'none', False, False, 0 + bbe = GV.calc_bbe(path, QS, QH, s_freq_cutoff, h_freq_cutoff, temp, conc, freq_scale_factor, solv, spc, invert, d3) + precision = 6 # if temp == 298.15 else 4e-4 + assert E == round(bbe.scf_energy, precision) + if hasattr(bbe, "gibbs_free_energy"): + assert ZPE == round(bbe.zpe, precision) + assert H == round(bbe.enthalpy, precision) + assert TS == round(temp * bbe.entropy, precision) + assert TqhS == round(temp * bbe.qh_entropy, precision) + assert G == round(bbe.gibbs_free_energy, precision) + assert qhG == round(bbe.qh_gibbs_free_energy, precision) + +@pytest.mark.parametrize("path, QS, temp, E, ZPE, H, qhH, TS, TqhS, G, qhG", [ + # Grimme, Head-Gordon, 298.15K + ('Al_298K.out', 'grimme', 298.15, -242.328708, 0.000000, -242.326347, -242.326347, 0.017670, 0.017670, -242.344018, -242.344018), + ('Al_400K.out', 'grimme', 298.15, -242.328708, 0.000000, -242.326347, -242.326347, 0.017670, 0.017670, -242.344018, -242.344018), + ('allene.out', 'grimme', 298.15, -116.569605, 0.053913, -116.510916, -116.510925, 0.027618, 0.027621, -116.538534, -116.538546), + ('CuCN.out', 'grimme', 298.15, -289.005463, 0.006594, -288.994307, -288.994323, 0.025953, 0.025956, -289.020260, -289.020279), + ('ethane.out', 'grimme', 298.15, -79.830421, 0.075238, -79.750770, -79.750778, 0.027523, 0.027525, -79.778293, -79.778303), + ('ethane_spc.out', 'grimme', 298.15, -79.830421, 0.075238, -79.750770, -79.750778, 0.027523, 0.027525, -79.778293, -79.778303), + ('ethane_TZ.out', 'grimme', 298.15, -79.858399, None, None, None, None, None, None, None), + ('H2O.out', 'grimme', 298.15, -76.368128, 0.020772, -76.343577, -76.343577, 0.021458, 0.021458, -76.365035, -76.365035), + ('HCN_singlet.out', 'grimme', 298.15, -93.358851, 0.015978, -93.339373, -93.339374, 0.022896, 0.022896, -93.362269, -93.362270), + ('HCN_triplet.out', 'grimme', 298.15, -93.153787, 0.012567, -93.137780, -93.137780, 0.024070, 0.024070, -93.161850, -93.161851), + ('methylaniline.out', 'grimme', 298.15, -326.664901, 0.142118, -326.514489, -326.514824, 0.039668, 0.039535, -326.554157, -326.554359), + # Grimme, Head-Gordon, 100.0K + ('Al_298K.out', 'grimme', 100.0, -242.328708,0.000000,-242.327916,-242.327916,0.005062,0.005062,-242.332978,-242.332978), + ('Al_400K.out', 'grimme', 100.0, -242.328708,0.000000,-242.327916,-242.327916,0.005062,0.005062,-242.332978,-242.332978), + ('allene.out', 'grimme', 100.0, -116.569605,0.053913,-116.514408,-116.514418,0.007423,0.007423,-116.521831,-116.521841), + ('CuCN.out', 'grimme', 100.0, -289.005463,0.006594,-288.997568,-288.997581,0.006944,0.006946,-289.004512,-289.004527), + ('ethane.out', 'grimme', 100.0, -79.830421,0.075238,-79.753900,-79.753908,0.007558,0.007559,-79.761458,-79.761466), + ('ethane_spc.out', 'grimme', 100.0, -79.830421,0.075238,-79.753900,-79.753908,0.007558,0.007559,-79.761458,-79.761466), + ('ethane_TZ.out', 'grimme', 100.0, -79.858399, None, None, None, None, None, None, None), + ('H2O.out', 'grimme', 100.0, -76.368128,0.020772,-76.346089,-76.346089,0.005812,0.005812,-76.351901,-76.351901), + ('HCN_singlet.out', 'grimme', 100.0, -93.358851,0.015978,-93.341765,-93.341766,0.006385,0.006385,-93.348150,-93.348151), + ('HCN_triplet.out', 'grimme', 100.0, -93.153787,0.012567,-93.140111,-93.140112,0.006803,0.006803,-93.146915,-93.146916), + ('methylaniline.out', 'grimme', 100.0, -326.664901,0.142118,-326.521226,-326.521398,0.009864,0.009905,-326.531090,-326.531303), + # Truhlar, Head-Gordon, 298.15K + ('Al_298K.out', 'truhlar', 298.15, -242.328708,0.000000,-242.326347,-242.326347,0.017670,0.017670,-242.344018,-242.344018), + ('Al_400K.out', 'truhlar', 298.15, -242.328708,0.000000,-242.326347,-242.326347,0.017670,0.017670,-242.344018,-242.344018), + ('allene.out', 'truhlar', 298.15, -116.569605,0.053913,-116.510916,-116.510925,0.027618,0.027618,-116.538534,-116.538543), + ('CuCN.out', 'truhlar', 298.15, -289.005463,0.006594,-288.994307,-288.994323,0.025953,0.025953,-289.020260,-289.020276), + ('ethane.out', 'truhlar', 298.15, -79.830421,0.075238,-79.750770,-79.750778,0.027523,0.027523,-79.778293,-79.778301), + ('ethane_spc.out', 'truhlar', 298.15, -79.830421,0.075238,-79.750770,-79.750778,0.027523,0.027523,-79.778293,-79.778301), + ('ethane_TZ.out', 'truhlar', 298.15, -79.858399, None, None, None, None, None, None, None), + ('H2O.out', 'truhlar', 298.15, -76.368128,0.020772,-76.343577,-76.343577,0.021458,0.021458,-76.365035,-76.365035), + ('HCN_singlet.out', 'truhlar', 298.15, -93.358851,0.015978,-93.339373,-93.339374,0.022896,0.022896,-93.362269,-93.362270), + ('HCN_triplet.out', 'truhlar', 298.15, -93.153787,0.012567,-93.137780,-93.137780,0.024070,0.024070,-93.161850,-93.161851), + ('methylaniline.out', 'truhlar', 298.15, -326.664901,0.142118,-326.514489,-326.514824,0.039668,0.039668,-326.554157,-326.554492), + # Truhlar, Head-Gordon, 100.0K + ('Al_298K.out', 'truhlar', 100.0, -242.328708,0.000000,-242.327916,-242.327916,0.005062,0.005062,-242.332978,-242.332978), + ('Al_400K.out', 'truhlar', 100.0, -242.328708,0.000000,-242.327916,-242.327916,0.005062,0.005062,-242.332978,-242.332978), + ('allene.out', 'truhlar', 100.0, -116.569605,0.053913,-116.514408,-116.514418,0.007423,0.007423,-116.521831,-116.521840), + ('CuCN.out', 'truhlar', 100.0, -289.005463,0.006594,-288.997568,-288.997581,0.006944,0.006944,-289.004512,-289.004525), + ('ethane.out', 'truhlar', 100.0, -79.830421,0.075238,-79.753900,-79.753908,0.007558,0.007558,-79.761458,-79.761466), + ('ethane_spc.out', 'truhlar', 100.0, -79.830421,0.075238,-79.753900,-79.753908,0.007558,0.007558,-79.761458,-79.761466), + ('ethane_TZ.out', 'truhlar', 100.0, -79.858399, None, None, None, None, None, None, None), + ('H2O.out', 'truhlar', 100.0, -76.368128,0.020772,-76.346089,-76.346089,0.005812,0.005812,-76.351901,-76.351901), + ('HCN_singlet.out', 'truhlar', 100.0, -93.358851,0.015978,-93.341765,-93.341766,0.006385,0.006385,-93.348150,-93.348151), + ('HCN_triplet.out', 'truhlar', 100.0,-93.153787,0.012567,-93.140111,-93.140112,0.006803,0.006803,-93.146915,-93.146916), + ('methylaniline.out', 'truhlar', 100.0, -326.664901,0.142118,-326.521226,-326.521398,0.009864,0.009864,-326.531090,-326.531261) +]) +def test_QH(path, QS, temp, E, ZPE, H, qhH, TS, TqhS, G, qhG): # Defaults, no temp interval, no conc interval path = datapath(path) - conc = GV.atmos / (GV.GAS_CONSTANT * temp) - freq_cutoff, freq_scale_factor, solv, spc = 100.0, 1.0, 'none', False - bbe = GV.calc_bbe(path, QH, freq_cutoff, temp, conc, freq_scale_factor, solv, spc) + conc = GV.ATMOS / (GV.GAS_CONSTANT * temp) + QH, s_freq_cutoff, h_freq_cutoff, freq_scale_factor, solv, spc, invert, d3 = True, 100.0, 100.0, 1.0, 'none', False, False, 0 + bbe = GV.calc_bbe(path, QS, QH, s_freq_cutoff, h_freq_cutoff, temp, conc, freq_scale_factor, solv, spc, invert, d3) precision = 6 # if temp == 298.15 else 4e-4 assert E == round(bbe.scf_energy, precision) if hasattr(bbe, "gibbs_free_energy"): assert ZPE == round(bbe.zpe, precision) assert H == round(bbe.enthalpy, precision) + assert qhH == round(bbe.qh_enthalpy, precision) assert TS == round(temp * bbe.entropy, precision) assert TqhS == round(temp * bbe.qh_entropy, precision) assert G == round(bbe.gibbs_free_energy, precision) assert qhG == round(bbe.qh_gibbs_free_energy, precision) -@pytest.mark.parametrize("QH, E, ZPE, H, TS, TqhS, G, qhG", [ - ('grimme', -242.328708, 0.000000, -242.327125, 0.011221, 0.011221, -242.338346, -242.338346), - ('truhlar', -242.328708, 0.000000, -242.327125, 0.011221, 0.011221, -242.338346, -242.338346) +@pytest.mark.parametrize("QS, E, ZPE, H, TS, TqhS, G, qhG", [ + #temperature correction w/o Head-Gordon + ('grimme', -242.328708, 0.000000, -242.327125, 0.011221, 0.011221, -242.338346, -242.338346), + ('truhlar', -242.328708, 0.000000, -242.327125, 0.011221, 0.011221, -242.338346, -242.338346), ]) -def test_temperature_corrections(QH, E, ZPE, H, TS, TqhS, G, qhG): +def test_temperature_corrections_QS(QS, E, ZPE, H, TS, TqhS, G, qhG): temp = 200 - conc = GV.atmos / (GV.GAS_CONSTANT * temp) - freq_cutoff, freq_scale_factor, solv, spc = 100.0, 1.0, 'none', False - bbe298 = GV.calc_bbe(datapath('Al_298K.out'), QH, freq_cutoff, temp, conc, freq_scale_factor, solv, spc) - bbe400 = GV.calc_bbe(datapath('Al_400K.out'), QH, freq_cutoff, temp, conc, freq_scale_factor, solv, spc) + conc = GV.ATMOS / (GV.GAS_CONSTANT * temp) + QH, s_freq_cutoff, h_freq_cutoff, freq_scale_factor, solv, spc, invert, d3 = False, 100.0, 100.0, 1.0, 'none', False, False, 0 + bbe298 = GV.calc_bbe(datapath('Al_298K.out'), QS, QH, s_freq_cutoff, h_freq_cutoff, temp, conc, freq_scale_factor, solv, spc, invert, d3) + bbe400 = GV.calc_bbe(datapath('Al_400K.out'), QS, QH, s_freq_cutoff, h_freq_cutoff, temp, conc, freq_scale_factor, solv, spc, invert, d3) precision = 6 assert E == round(bbe298.scf_energy, precision) == round(bbe400.scf_energy, precision) assert ZPE == round(bbe298.zpe, precision) == round(bbe400.zpe, precision) @@ -93,6 +162,25 @@ def test_temperature_corrections(QH, E, ZPE, H, TS, TqhS, G, qhG): assert G == round(bbe298.gibbs_free_energy, precision) == round(bbe400.gibbs_free_energy, precision) assert qhG == round(bbe298.qh_gibbs_free_energy, precision) == round(bbe400.qh_gibbs_free_energy, precision) +@pytest.mark.parametrize("QS, E, ZPE, H, qhH, TS, TqhS, G, qhG", [ + ('grimme', -242.328708,0.000000,-242.327125,-242.327125,0.011221,0.011221,-242.338346,-242.338346), + ('truhlar', -242.328708,0.000000,-242.327125,-242.327125,0.011221,0.011221,-242.338346,-242.338346), +]) +def test_temperature_corrections_QH(QS, E, ZPE, H, qhH, TS, TqhS, G, qhG): + temp = 200 + conc = GV.ATMOS / (GV.GAS_CONSTANT * temp) + QH, s_freq_cutoff, h_freq_cutoff, freq_scale_factor, solv, spc, invert, d3 = True, 100.0, 100.0, 1.0, 'none', False, False, 0 + bbe298 = GV.calc_bbe(datapath('Al_298K.out'), QS, QH, s_freq_cutoff, h_freq_cutoff, temp, conc, freq_scale_factor, solv, spc, invert, d3) + bbe400 = GV.calc_bbe(datapath('Al_400K.out'), QS, QH, s_freq_cutoff, h_freq_cutoff, temp, conc, freq_scale_factor, solv, spc, invert, d3) + precision = 6 + assert E == round(bbe298.scf_energy, precision) == round(bbe400.scf_energy, precision) + assert ZPE == round(bbe298.zpe, precision) == round(bbe400.zpe, precision) + assert H == round(bbe298.enthalpy, precision) == round(bbe400.enthalpy, precision) + assert qhH == round(bbe298.qh_enthalpy, precision) == round(bbe400.qh_enthalpy, precision) + assert TS == round(temp * bbe298.entropy, precision) == round(temp * bbe400.entropy, precision) + assert TqhS == round(temp * bbe298.qh_entropy, precision) == round(temp * bbe400.qh_entropy, precision) + assert G == round(bbe298.gibbs_free_energy, precision) == round(bbe400.gibbs_free_energy, precision) + assert qhG == round(bbe298.qh_gibbs_free_energy, precision) == round(bbe400.qh_gibbs_free_energy, precision) @pytest.mark.parametrize("spc, E_spc, E, ZPE, H, TS, TqhS, GT, qhGT", [ (False, None, -79.830421, 0.075238, -79.750770, 0.027523, 0.027525, -79.778293, -79.778295), @@ -102,11 +190,11 @@ def test_temperature_corrections(QH, E, ZPE, H, TS, TqhS, G, qhG): ]) def test_single_point_correction(spc, E_spc, E, ZPE, H, TS, TqhS, GT, qhGT): temp = 298.15 - conc = GV.atmos / (GV.GAS_CONSTANT * temp) - QH, freq_cutoff, freq_scale_factor, solv = 'grimme', 100.0, 1.0, 'none' + conc = GV.ATMOS / (GV.GAS_CONSTANT * temp) + QS, QH, s_freq_cutoff, h_freq_cutoff, freq_scale_factor, solv, invert, d3 = 'grimme', False, 100.0, 100.0, 1.0, 'none', False, 0 precision = 6 - bbe = GV.calc_bbe(datapath('ethane.out'), QH, freq_cutoff, temp, conc, freq_scale_factor, solv, spc) + bbe = GV.calc_bbe(datapath('ethane.out'), QS, QH, s_freq_cutoff, h_freq_cutoff, temp, conc, freq_scale_factor, solv, spc, invert, d3) if E_spc: assert E_spc == round(bbe.sp_energy, precision) assert E == round(bbe.scf_energy, precision) @@ -118,14 +206,191 @@ def test_single_point_correction(spc, E_spc, E, ZPE, H, TS, TqhS, GT, qhGT): assert qhGT == round(bbe.qh_gibbs_free_energy, precision) +@pytest.mark.parametrize("path, ti, H, TS, TqhS, GT, qhGT", [ + ('allene.out','200,300,40',[-116.512865,-116.512128,-116.511313],[0.016953,0.021149,0.025552],[0.016955,0.021151,0.025555],[-116.529818,-116.533277,-116.536865],[-116.529821,-116.533280,-116.536868]), + ('ethane.out','200,300,40',[-79.752458,-79.751811,-79.751109],[0.017099,0.021225,0.025519],[0.017101,0.021227,0.025521],[-79.769556,-79.773036,-79.776628],[-79.769558,-79.773038,-79.776630]), + ('methylaniline.out','200,300,40',[-326.518529,-326.51706,-326.515348],[0.023362,0.029637,0.036421],[0.023345,0.029579,0.036313],[-326.541891,-326.546698,-326.551769],[-326.541875,-326.546639,-326.551661]), +]) +def test_temperature_interval(path, ti, H, TS, TqhS, GT, qhGT): + + QS, QH, s_freq_cutoff, h_freq_cutoff, freq_scale_factor, solv, spc, invert, d3 = 'grimme', False, 100.0, 100.0, 1.0, 'none', False, False, 0 + precision = 6 + temperature_interval = [float(temp) for temp in ti.split(',')] + interval = range(int(temperature_interval[0]), int(temperature_interval[1]+1), int(temperature_interval[2])) + for i in range(len(interval)): + temp = float(interval[i]) + conc = GV.ATMOS / (GV.GAS_CONSTANT * temp) + bbe = GV.calc_bbe(datapath(path), QS, QH, s_freq_cutoff, h_freq_cutoff, temp, conc, freq_scale_factor, solv, spc, invert, d3) + + assert H[i] == round(bbe.enthalpy, precision) + assert TS[i] == round(temp * bbe.entropy, precision) + assert TqhS[i] == round(temp * bbe.qh_entropy, precision) + assert GT[i] == round(bbe.gibbs_free_energy, precision) + assert qhGT[i] == round(bbe.qh_gibbs_free_energy, precision) + + @pytest.mark.parametrize("filename, freq_scale_factor, zpe", [ ('ethane.out', 0.977, 0.073508) ]) def test_scaling_factor_search(filename, freq_scale_factor, zpe): temp = 298.15 - conc = GV.atmos / (GV.GAS_CONSTANT * temp) - QH, freq_cutoff, solv, spc = 'grimme', 100.0, 'none', False + conc = GV.ATMOS / (GV.GAS_CONSTANT * temp) + QS, QH, s_freq_cutoff, h_freq_cutoff, solv, spc, invert, d3 = 'grimme',True, 100.0, 100.0, 'none', False, False, 0 precision = 6 - - bbe = GV.calc_bbe(datapath('ethane.out'), QH, freq_cutoff, temp, conc, freq_scale_factor, solv, spc) + bbe = GV.calc_bbe(datapath('ethane.out'), QS, QH, s_freq_cutoff, h_freq_cutoff, temp, conc, freq_scale_factor, solv, spc, invert, d3) assert zpe == round(bbe.zpe, precision) + + +@pytest.mark.parametrize("path, conc, QS, E, ZPE, H, TS, TqhS, G, qhG", [ + #no c correction applied + ("media_conc/Benzene.log", 0, "grimme", -232.227201,0.101377,-232.120521,0.032742,0.032745,-232.153263,-232.153265), + ("media_conc/H2O.log", 0, "grimme", -75.322774,0.021564,-75.297433,0.021627,0.021627,-75.319060,-75.319060), + ("media_conc/MeOH.log", 0, "grimme", -114.179050,0.054749,-114.120139,0.026909,0.026910,-114.147048,-114.147049), + ("media_conc/Benzene.log", 0, "truhlar", -232.227201,0.101377,-232.120521,0.032742,0.032742,-232.153263,-232.153263), + ("media_conc/H2O.log", 0, "truhlar", -75.322774,0.021564,-75.297433,0.021627,0.021627,-75.319060,-75.319060), + ("media_conc/MeOH.log", 0, "truhlar", -114.179050,0.054749,-114.120139,0.026909,0.026909,-114.147048,-114.147048), + + #with c correction = 1M + ("media_conc/Benzene.log", 1, "grimme", -232.227201,0.101377,-232.120521,0.029723,0.029726,-232.150244,-232.150247), + ("media_conc/H2O.log", 1, "grimme", -75.322774,0.021564,-75.297433,0.018608,0.018608,-75.316041,-75.316041), + ("media_conc/MeOH.log", 1, "grimme", -114.179050,0.054749,-114.120139,0.023890,0.023891,-114.144029,-114.144030), + ("media_conc/Benzene.log", 1, "truhlar", -232.227201,0.101377,-232.120521,0.029723,0.029723,-232.150244,-232.150244), + ("media_conc/H2O.log", 1, "truhlar", -75.322774,0.021564,-75.297433,0.018608,0.018608,-75.316041,-75.316041), + ("media_conc/MeOH.log", 1, "truhlar", -114.179050,0.054749,-114.120139,0.023890,0.023890,-114.144029,-114.144029) +]) +def test_concentration_correction(path, conc, QS, E, ZPE, H, TS, TqhS, G, qhG): + path = datapath(path) + QH, s_freq_cutoff, h_freq_cutoff, freq_scale_factor, temp, solv, spc, invert, d3 = False, 100.0, 100.0,1.0, 298.15, 'none', False, False, 0 + if conc == False: + conc = GV.ATMOS/(GV.GAS_CONSTANT*temp) + bbe = GV.calc_bbe(path, QS, QH, s_freq_cutoff, h_freq_cutoff, temp, conc, freq_scale_factor, solv, spc, invert, d3) + precision = 6 + assert E == round(bbe.scf_energy, precision) + if hasattr(bbe, "gibbs_free_energy"): + assert ZPE == round(bbe.zpe, precision) + assert H == round(bbe.enthalpy, precision) + assert TS == round(temp * bbe.entropy, precision) + assert TqhS == round(temp * bbe.qh_entropy, precision) + assert G == round(bbe.gibbs_free_energy, precision) + assert qhG == round(bbe.qh_gibbs_free_energy, precision) + + +@pytest.mark.parametrize("path, conc, media, E, ZPE, H, TS, TqhS, G, qhG", [ + #no media correction applied + ("media_conc/Benzene.log", 1, False, -232.227201,0.101377,-232.120521,0.029723,0.029726,-232.150244,-232.150247), + ("media_conc/H2O.log", 1, False, -75.322774,0.021564,-75.297433,0.018608,0.018608,-75.316041,-75.316041), + ("media_conc/MeOH.log", 1, False, -114.179050,0.054749,-114.120139,0.023890,0.023891,-114.144029,-114.144030), + + #corresponding media correction applied + ("media_conc/Benzene.log", 1, "benzene", -232.227201,0.101377,-232.120521,0.027440,0.027443,-232.147961,-232.147964), + ("media_conc/H2O.log", 1, "h2o", -75.322774,0.021564,-75.297433,0.014818,0.014818,-75.312251,-75.312251), + ("media_conc/MeOH.log", 1, "meoh", -114.179050,0.054749,-114.120139,0.020863,0.020864,-114.141002,-114.141003) +]) +def test_media_correction(path,conc, media, E, ZPE, H, TS, TqhS, G, qhG): + path = datapath(path) + QH, QS, s_freq_cutoff, h_freq_cutoff, freq_scale_factor, temp, solv, spc, invert, d3 = False, "grimme", 100.0, 100.0, 1.0, 298.15, 'none', False, False, 0 + bbe = GV.calc_bbe(path, QS, QH, s_freq_cutoff, h_freq_cutoff, temp, conc, freq_scale_factor, solv, spc, invert, d3) + precision = 6 + + media_correction = 0.0 + if media is not False: + MW_solvent = solvents[media][0] + density_solvent = solvents[media][1] + concentration_solvent = (density_solvent*1000)/MW_solvent + media_correction = -(GV.GAS_CONSTANT/GV.J_TO_AU)*math.log(concentration_solvent) + + assert E == round(bbe.scf_energy, precision) + if hasattr(bbe, "gibbs_free_energy"): + assert ZPE == round(bbe.zpe, precision) + assert H == round(bbe.enthalpy, precision) + assert TS == round(temp * (bbe.entropy+media_correction), precision) + assert TqhS == round(temp * (bbe.qh_entropy+media_correction), precision) + assert G == round(bbe.gibbs_free_energy+(temp * (-media_correction)), precision) + assert qhG == round(bbe.qh_gibbs_free_energy+(temp * (-media_correction)), precision) + + +@pytest.mark.parametrize("E, ZPE, H, TS, TqhS, GT, qhGT", [ + ([0.0,-8.010593,-50.343643],[0.0,0.857809,4.274332],[0.0,-7.098337,-45.991496],[0.0,-14.538013,-26.247791],[0.0,-15.211892,-29.598903],[0.0,7.439676,-19.743705],[0.0,8.113555,-16.392593]) +]) +def test_pes(E, ZPE, H, TS, TqhS, GT, qhGT): + temp = 298.15 + conc = GV.ATMOS / (GV.GAS_CONSTANT * temp) + QS, QH, s_freq_cutoff, h_freq_cutoff, freq_scale_factor, solv, invert, d3 = 'grimme', False, 100.0, 100.0, 1.0, 'none', False, 0 + invert, spc, gconf = False, False, True + precision = 6 + files = ['pes/Int-III_Oax_cis_a.log', 'pes/Int-II_Oax_cis_a.log', 'pes/Int-I_Oax.log', 'pes/TolS.log', 'pes/TolSH.log'] + files = [datapath(file) for file in files] + log = GV.Logger("GoodVibes",'test',False) + + bbe_vals = [] + for file in files: # loop over all specified output files and compute thermochemistry + bbe = GV.calc_bbe(file, QS, QH, s_freq_cutoff, h_freq_cutoff, temp, + conc, freq_scale_factor, solv, spc, invert, d3) + bbe_vals.append(bbe) + fileList = [file for file in files] + thermo_data = dict(zip(fileList, bbe_vals)) # the collected thermochemical data for all files + + pes = GV.get_pes(datapath('pes/Cis_complete_pathway.yaml'),thermo_data,log,temp,gconf,QH) + + zero_vals = [pes.e_zero[0][0], pes.zpe_zero[0][0], pes.h_zero[0][0], temp * pes.ts_zero[0][0], temp * pes.qhts_zero[0][0], pes.g_zero[0][0], pes.qhg_zero[0][0]] + + for i, path in enumerate(pes.path): + for j, e_abs in enumerate(pes.e_abs[i]): + species = [pes.e_abs[i][j], pes.zpe_abs[i][j], pes.h_abs[i][j], temp * pes.s_abs[i][j], temp * pes.qs_abs[i][j], pes.g_abs[i][j], pes.qhg_abs[i][j]] + relative = [species[x]-zero_vals[x] for x in range(len(zero_vals))] + formatted_list = [GV.KCAL_TO_AU * x for x in relative] + assert E[j] == round(formatted_list[0], precision) + assert ZPE[j] == round(formatted_list[1], precision) + assert H[j] == round(formatted_list[2], precision) + assert TS[j] == round(formatted_list[3], precision) + assert TqhS[j] == round(formatted_list[4], precision) + assert GT[j] == round(formatted_list[5], precision) + assert qhGT[j] == round(formatted_list[6], precision) + log.Finalize() + + +# @pytest.mark.parametrize("yaml, gconf, E, ZPE, H, TS, TqhS, GT, qhGT", [ +# #test cat conformers +# ('gconf_ee_boltz/gconf_TS.yaml', True, [0.0,5.053763],[0.0,-0.497994],[0.0,3.936414],[0.0,-14.426341],[0.0,-15.107289],[0.0,18.362755],[0.0,19.043703]), +# ('gconf_ee_boltz/gconf_TS.yaml', False, [0.0,5.053763],[0.0,-0.497994],[0.0,3.936414],[0.0,-14.823888],[0.0,-15.504836],[0.0,18.760302],[0.0,19.44125]), +# #test TS conformers +# ('gconf_ee_boltz/gconf_aminox_cat.yaml', True, [0.0,4.716292],[0.0,-0.460919],[0.0,3.534549],[0.0,-15.852617],[0.0,-16.367881],[0.0,19.387166],[0.0,19.90243]), +# ('gconf_ee_boltz/gconf_aminox_cat.yaml', False, [0.0,4.716292],[0.0,-0.460919],[0.0,3.534549],[0.0,-15.245404],[0.0,-15.760668],[0.0,18.779954],[0.0,19.295218]) +# +# ]) +# def test_gconf(yaml, gconf, E, ZPE, H, TS, TqhS, GT, qhGT): +# temp = 298.15 +# conc = GV.ATMOS / (GV.GAS_CONSTANT * temp) +# QS, QH, s_freq_cutoff, h_freq_cutoff, freq_scale_factor, solv, invert, d3 = 'grimme', False, 100.0, 100.0, 1.0, 'none', False, 0 +# spc = False +# files = ['gconf_ee_boltz/Aminoxylation_TS1_R.log', 'gconf_ee_boltz/Aminoxylation_TS2_S.log', 'gconf_ee_boltz/aminox_cat_conf212_S.log', 'gconf_ee_boltz/aminox_cat_conf280_R.log', 'gconf_ee_boltz/aminox_cat_conf65_S.log','gconf_ee_boltz/aminox_subs_conf713.log'] +# files = [datapath(file) for file in files] +# log = GV.Logger("GoodVibes",'test',False) +# yaml = datapath(yaml) +# +# bbe_vals = [] +# for file in files: # loop over all specified output files and compute thermochemistry +# bbe = GV.calc_bbe(file, QS, QH, s_freq_cutoff, h_freq_cutoff, temp, +# conc, freq_scale_factor, solv, spc, invert, d3) +# bbe_vals.append(bbe) +# fileList = [file for file in files] +# thermo_data = dict(zip(fileList, bbe_vals)) # the collected thermochemical data for all files +# +# pes = GV.get_pes(yaml,thermo_data,log,temp,gconf,QH) +# +# zero_vals = [pes.e_zero[0][0], pes.zpe_zero[0][0], pes.h_zero[0][0], temp * pes.ts_zero[0][0], temp * pes.qhts_zero[0][0], pes.g_zero[0][0], pes.qhg_zero[0][0]] +# +# for i, path in enumerate(pes.path): +# for j, e_abs in enumerate(pes.e_abs[i]): +# species = [pes.e_abs[i][j], pes.zpe_abs[i][j], pes.h_abs[i][j], temp * pes.s_abs[i][j], temp * pes.qs_abs[i][j], pes.g_abs[i][j], pes.qhg_abs[i][j]] +# relative = [species[x]-zero_vals[x] for x in range(len(zero_vals))] +# formatted_list = [GV.KCAL_TO_AU * x for x in relative] +# assert '{:13.2f}'.format(E[j]) == '{:13.2f}'.format(formatted_list[0]) +# assert '{:13.2f}'.format(ZPE[j]) == '{:13.2f}'.format(formatted_list[1]) +# assert '{:13.2f}'.format(H[j]) == '{:13.2f}'.format(formatted_list[2]) +# assert '{:13.2f}'.format(TS[j]) == '{:13.2f}'.format(formatted_list[3]) +# assert '{:13.2f}'.format(TqhS[j]) == '{:13.2f}'.format(formatted_list[4]) +# assert '{:13.2f}'.format(GT[j]) == '{:13.2f}'.format(formatted_list[5]) +# assert '{:13.2f}'.format(qhGT[j]) == '{:13.2f}'.format(formatted_list[6]) +# log.Finalize() +#